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 3ln5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRESLRN LRGYYNQSEA GSHTLQSMYG DATA SEQUENCE cDLGPDGRLL RGHDQYAYDG KDYIALNEDL RSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGTcVEWLRR YLENGKDTLE RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRW 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.759 174.900 -0.234 0.000 0.946 1 G CA 0.000 45.023 45.100 -0.128 0.000 0.502 2 S N 1.613 117.132 115.700 -0.302 0.000 2.565 2 S HA 0.716 5.183 4.470 -0.004 0.000 0.274 2 S C -0.614 173.707 174.600 -0.465 0.000 1.309 2 S CA -0.192 57.860 58.200 -0.246 0.000 1.043 2 S CB 0.765 63.885 63.200 -0.135 0.000 0.939 2 S HN 0.392 nan 8.310 nan 0.000 0.504 3 H N 0.202 119.282 119.070 0.016 0.000 3.008 3 H HA 0.615 5.169 4.556 -0.004 0.000 0.354 3 H C -0.684 174.672 175.328 0.047 0.000 1.252 3 H CA -0.630 55.437 56.048 0.031 0.000 1.117 3 H CB 1.952 31.727 29.762 0.022 0.000 1.857 3 H HN 0.702 nan 8.280 nan 0.000 0.547 4 S N 0.975 116.803 115.700 0.213 0.000 2.556 4 S HA 0.615 5.083 4.470 -0.004 0.000 0.271 4 S C -0.900 173.807 174.600 0.178 0.000 1.135 4 S CA -0.938 57.358 58.200 0.161 0.000 0.858 4 S CB 2.758 66.029 63.200 0.118 0.000 1.114 4 S HN 0.591 nan 8.310 nan 0.000 0.468 5 M N 1.691 121.389 119.600 0.163 0.000 2.465 5 M HA 0.793 5.270 4.480 -0.004 0.000 0.316 5 M C -1.300 175.049 176.300 0.081 0.000 1.121 5 M CA -0.420 54.988 55.300 0.179 0.000 0.934 5 M CB 1.830 34.567 32.600 0.229 0.000 1.692 5 M HN 0.889 nan 8.290 nan 0.000 0.444 6 R N 2.559 123.055 120.500 -0.007 0.000 2.548 6 R HA 0.488 4.826 4.340 -0.004 0.000 0.280 6 R C -2.447 173.590 176.300 -0.438 0.000 1.061 6 R CA -0.355 55.592 56.100 -0.255 0.000 0.915 6 R CB 1.360 31.490 30.300 -0.283 0.000 1.210 6 R HN 0.685 nan 8.270 nan 0.000 0.442 7 Y N 3.462 123.406 120.300 -0.592 0.000 2.387 7 Y HA 0.565 5.112 4.550 -0.004 0.000 0.336 7 Y C -0.521 174.958 175.900 -0.701 0.000 1.067 7 Y CA -0.373 57.426 58.100 -0.503 0.000 1.114 7 Y CB 1.394 39.461 38.460 -0.656 0.000 1.208 7 Y HN 0.393 nan 8.280 nan 0.000 0.458 8 F N 1.335 121.235 119.950 -0.084 0.000 2.518 8 F HA 0.441 4.966 4.527 -0.003 0.000 0.323 8 F C -0.380 175.374 175.800 -0.076 0.000 1.129 8 F CA -0.948 56.998 58.000 -0.091 0.000 0.920 8 F CB 1.173 40.172 39.000 -0.003 0.000 1.160 8 F HN 0.485 nan 8.300 nan 0.000 0.440 9 H N 0.754 119.891 119.070 0.112 0.000 2.492 9 H HA 0.709 5.262 4.556 -0.004 0.000 0.345 9 H C -0.814 174.447 175.328 -0.113 0.000 1.136 9 H CA -0.963 54.998 56.048 -0.144 0.000 1.202 9 H CB 2.005 31.668 29.762 -0.165 0.000 1.524 9 H HN 0.497 nan 8.280 nan 0.000 0.506 10 T N 1.830 116.281 114.554 -0.172 0.000 2.921 10 T HA 0.600 4.948 4.350 -0.004 0.000 0.297 10 T C -0.831 173.842 174.700 -0.045 0.000 1.013 10 T CA -0.801 61.287 62.100 -0.021 0.000 0.990 10 T CB 1.506 70.375 68.868 0.001 0.000 1.023 10 T HN 0.697 nan 8.240 nan 0.000 0.447 11 A N 3.535 126.482 122.820 0.211 0.000 2.355 11 A HA 0.902 5.219 4.320 -0.004 0.000 0.317 11 A C -0.828 176.898 177.584 0.237 0.000 1.094 11 A CA -0.877 51.341 52.037 0.302 0.000 0.764 11 A CB 0.929 20.240 19.000 0.518 0.000 1.230 11 A HN 0.809 nan 8.150 nan 0.000 0.448 12 M N 2.503 122.212 119.600 0.182 0.000 2.151 12 M HA 0.323 4.801 4.480 -0.004 0.000 0.290 12 M C 0.232 176.609 176.300 0.128 0.000 0.965 12 M CA -0.249 55.135 55.300 0.139 0.000 0.930 12 M CB 2.285 34.935 32.600 0.084 0.000 1.560 12 M HN 0.769 nan 8.290 nan 0.000 0.438 13 S N 2.792 118.576 115.700 0.140 0.000 2.593 13 S HA 0.686 5.154 4.470 -0.004 0.000 0.269 13 S C -0.039 174.602 174.600 0.067 0.000 1.334 13 S CA -0.705 57.566 58.200 0.118 0.000 1.015 13 S CB 0.650 63.945 63.200 0.157 0.000 0.912 13 S HN 0.851 nan 8.310 nan 0.000 0.541 14 R N -0.570 119.963 120.500 0.055 0.000 2.924 14 R HA 0.336 4.673 4.340 -0.004 0.000 0.233 14 R C -3.470 172.846 176.300 0.027 0.000 1.685 14 R CA -1.477 54.641 56.100 0.029 0.000 1.462 14 R CB -0.245 30.071 30.300 0.027 0.000 1.542 14 R HN 0.344 nan 8.270 nan 0.000 0.667 15 P HA 0.004 nan 4.420 nan 0.000 0.261 15 P C 0.983 178.293 177.300 0.017 0.000 1.173 15 P CA 1.894 65.010 63.100 0.026 0.000 0.760 15 P CB 0.824 32.539 31.700 0.026 0.000 0.783 16 G N 3.255 112.065 108.800 0.018 0.000 2.179 16 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.260 16 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.260 16 G C 0.614 175.520 174.900 0.012 0.000 0.977 16 G CA -0.170 44.937 45.100 0.013 0.000 0.641 16 G HN 0.585 nan 8.290 nan 0.000 0.533 17 R N -0.006 120.503 120.500 0.015 0.000 2.690 17 R HA 0.505 4.843 4.340 -0.004 0.000 0.419 17 R C 0.999 177.310 176.300 0.019 0.000 1.090 17 R CA 0.342 56.450 56.100 0.013 0.000 1.064 17 R CB 0.715 31.021 30.300 0.010 0.000 1.391 17 R HN 1.497 nan 8.270 nan 0.000 0.586 18 G N 1.043 109.856 108.800 0.021 0.000 2.660 18 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.247 18 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.247 18 G C -0.790 174.132 174.900 0.036 0.000 1.328 18 G CA -0.940 44.175 45.100 0.026 0.000 0.884 18 G HN 0.098 nan 8.290 nan 0.000 0.531 19 E N 0.822 121.047 120.200 0.041 0.000 2.392 19 E HA 0.392 4.740 4.350 -0.004 0.000 0.259 19 E C -1.965 174.679 176.600 0.073 0.000 1.108 19 E CA -1.274 55.158 56.400 0.054 0.000 0.916 19 E CB 0.152 29.883 29.700 0.052 0.000 0.989 19 E HN 0.267 nan 8.360 nan 0.000 0.432 20 P HA -0.016 nan 4.420 nan 0.000 0.262 20 P C -0.093 177.296 177.300 0.147 0.000 1.182 20 P CA 0.390 63.564 63.100 0.124 0.000 0.761 20 P CB 0.382 32.176 31.700 0.156 0.000 0.795 21 R N 3.310 123.890 120.500 0.134 0.000 2.490 21 R HA 0.372 4.710 4.340 -0.004 0.000 0.280 21 R C -1.063 175.367 176.300 0.217 0.000 1.077 21 R CA -0.233 55.950 56.100 0.137 0.000 1.065 21 R CB 0.102 30.446 30.300 0.074 0.000 1.003 21 R HN 0.360 nan 8.270 nan 0.000 0.470 22 F N 5.514 125.514 119.950 0.083 0.000 2.529 22 F HA 0.544 5.069 4.527 -0.003 0.000 0.320 22 F C -1.189 174.693 175.800 0.137 0.000 1.118 22 F CA -0.761 57.295 58.000 0.092 0.000 0.915 22 F CB 1.096 40.151 39.000 0.093 0.000 1.161 22 F HN 0.342 nan 8.300 nan 0.000 0.445 23 I N 4.454 124.650 120.570 -0.624 0.000 2.647 23 I HA 0.431 4.598 4.170 -0.004 0.000 0.295 23 I C -0.872 174.943 176.117 -0.504 0.000 1.078 23 I CA -0.546 60.547 61.300 -0.344 0.000 1.048 23 I CB 2.698 40.601 38.000 -0.162 0.000 1.239 23 I HN 0.505 nan 8.210 nan 0.000 0.421 24 T N 4.878 119.377 114.554 -0.092 0.000 2.886 24 T HA 0.620 4.968 4.350 -0.004 0.000 0.292 24 T C -0.775 174.016 174.700 0.151 0.000 1.012 24 T CA -0.536 61.627 62.100 0.105 0.000 0.982 24 T CB 2.016 71.047 68.868 0.272 0.000 1.018 24 T HN 0.406 nan 8.240 nan 0.000 0.451 25 V N 0.257 120.280 119.914 0.182 0.000 2.823 25 V HA 1.069 5.186 4.120 -0.004 0.000 0.312 25 V C -0.000 176.179 176.094 0.141 0.000 1.072 25 V CA -0.915 61.441 62.300 0.093 0.000 0.937 25 V CB 1.848 33.696 31.823 0.042 0.000 1.013 25 V HN 0.994 nan 8.190 nan 0.000 0.430 26 G N 1.449 110.120 108.800 -0.214 0.000 2.495 26 G HA2 0.707 4.665 3.960 -0.004 0.000 0.318 26 G HA3 0.707 4.665 3.960 -0.004 0.000 0.318 26 G C -2.050 172.612 174.900 -0.396 0.000 1.257 26 G CA -0.651 44.141 45.100 -0.514 0.000 0.962 26 G HN 0.659 nan 8.290 nan 0.000 0.483 27 Y N 0.302 120.654 120.300 0.085 0.000 2.462 27 Y HA 0.499 5.047 4.550 -0.004 0.000 0.346 27 Y C -0.057 176.134 175.900 0.485 0.000 0.976 27 Y CA -0.747 57.583 58.100 0.383 0.000 1.044 27 Y CB 2.875 41.526 38.460 0.318 0.000 1.230 27 Y HN 0.366 nan 8.280 nan 0.000 0.455 28 V N 4.573 124.866 119.914 0.631 0.000 2.370 28 V HA 0.261 4.379 4.120 -0.004 0.000 0.283 28 V C -0.174 176.169 176.094 0.415 0.000 1.023 28 V CA -0.670 61.859 62.300 0.382 0.000 0.857 28 V CB 0.753 32.675 31.823 0.164 0.000 0.985 28 V HN 0.979 nan 8.190 nan 0.000 0.443 29 D N 3.453 124.055 120.400 0.337 0.000 3.771 29 D HA -0.246 4.392 4.640 -0.004 0.000 0.145 29 D C 0.550 177.048 176.300 0.330 0.000 0.892 29 D CA 1.773 55.944 54.000 0.285 0.000 1.080 29 D CB -0.346 40.641 40.800 0.312 0.000 0.498 29 D HN 0.695 nan 8.370 nan 0.000 0.499 30 D N 0.679 121.297 120.400 0.363 0.000 2.427 30 D HA 0.146 4.784 4.640 -0.004 0.000 0.224 30 D C -0.309 176.417 176.300 0.710 0.000 1.157 30 D CA 0.417 54.680 54.000 0.439 0.000 0.828 30 D CB 0.202 41.145 40.800 0.239 0.000 0.974 30 D HN 0.050 nan 8.370 nan 0.000 0.498 31 T N 1.456 116.422 114.554 0.687 0.000 2.809 31 T HA 0.272 4.620 4.350 -0.004 0.000 0.296 31 T C 0.053 174.921 174.700 0.278 0.000 1.015 31 T CA -0.610 61.794 62.100 0.507 0.000 0.954 31 T CB 1.628 70.793 68.868 0.495 0.000 0.950 31 T HN 0.008 nan 8.240 nan 0.000 0.450 32 L N 5.079 126.215 121.223 -0.146 0.000 2.455 32 L HA 0.361 4.699 4.340 -0.004 0.000 0.272 32 L C 0.388 177.139 176.870 -0.197 0.000 1.174 32 L CA 0.450 54.897 54.840 -0.654 0.000 0.869 32 L CB -0.073 41.590 42.059 -0.660 0.000 1.130 32 L HN 0.747 nan 8.230 nan 0.000 0.474 33 F N 4.198 123.950 119.950 -0.330 0.000 2.831 33 F HA 0.567 5.092 4.527 -0.004 0.000 0.334 33 F C -0.401 175.265 175.800 -0.225 0.000 1.071 33 F CA -0.287 57.498 58.000 -0.360 0.000 1.172 33 F CB 0.075 38.771 39.000 -0.506 0.000 1.054 33 F HN 0.294 nan 8.300 nan 0.000 0.572 34 V N 2.242 121.771 119.914 -0.641 0.000 3.048 34 V HA 0.667 4.784 4.120 -0.004 0.000 0.303 34 V C -1.522 174.460 176.094 -0.186 0.000 1.214 34 V CA -0.822 61.294 62.300 -0.308 0.000 0.984 34 V CB 2.446 34.105 31.823 -0.273 0.000 1.054 34 V HN 0.527 nan 8.190 nan 0.000 0.430 35 R N 4.181 124.674 120.500 -0.013 0.000 2.774 35 R HA 0.801 5.138 4.340 -0.004 0.000 0.272 35 R C -2.134 174.267 176.300 0.170 0.000 1.000 35 R CA -0.688 55.434 56.100 0.035 0.000 0.906 35 R CB 2.233 32.511 30.300 -0.036 0.000 1.227 35 R HN 0.642 nan 8.270 nan 0.000 0.468 36 F N 1.230 121.189 119.950 0.015 0.000 2.581 36 F HA 0.441 4.965 4.527 -0.004 0.000 0.311 36 F C -1.843 173.964 175.800 0.011 0.000 1.113 36 F CA -0.582 57.442 58.000 0.041 0.000 0.935 36 F CB 2.478 41.535 39.000 0.096 0.000 1.232 36 F HN 0.721 nan 8.300 nan 0.000 0.445 37 D N 2.538 122.504 120.400 -0.724 0.000 2.686 37 D HA 0.192 4.829 4.640 -0.004 0.000 0.249 37 D C 0.351 176.260 176.300 -0.651 0.000 1.260 37 D CA -0.014 53.711 54.000 -0.459 0.000 0.910 37 D CB 2.146 42.800 40.800 -0.244 0.000 1.323 37 D HN 0.516 nan 8.370 nan 0.000 0.561 38 S N 2.343 117.874 115.700 -0.282 0.000 2.474 38 S HA -0.125 4.343 4.470 -0.004 0.000 0.235 38 S C 0.918 175.464 174.600 -0.090 0.000 0.997 38 S CA 0.676 58.817 58.200 -0.099 0.000 0.949 38 S CB 0.097 63.432 63.200 0.225 0.000 0.766 38 S HN 0.372 nan 8.310 nan 0.000 0.517 39 D N 1.985 122.327 120.400 -0.097 0.000 2.340 39 D HA 0.424 5.062 4.640 -0.004 0.000 0.220 39 D C 0.697 176.940 176.300 -0.095 0.000 1.039 39 D CA 0.297 54.257 54.000 -0.067 0.000 0.866 39 D CB 0.201 40.975 40.800 -0.043 0.000 0.913 39 D HN 0.599 nan 8.370 nan 0.000 0.523 40 A N -0.205 122.521 122.820 -0.157 0.000 2.386 40 A HA 0.214 4.532 4.320 -0.004 0.000 0.248 40 A C 1.674 179.197 177.584 -0.101 0.000 1.082 40 A CA -0.097 51.853 52.037 -0.145 0.000 0.789 40 A CB 0.446 19.321 19.000 -0.208 0.000 1.025 40 A HN 0.084 nan 8.150 nan 0.000 0.490 41 T N 1.146 115.655 114.554 -0.077 0.000 2.665 41 T HA -0.073 4.275 4.350 -0.004 0.000 0.268 41 T C 0.717 175.389 174.700 -0.047 0.000 1.035 41 T CA 2.218 64.287 62.100 -0.053 0.000 1.151 41 T CB -0.138 68.703 68.868 -0.045 0.000 0.862 41 T HN 0.584 nan 8.240 nan 0.000 0.438 42 S N 1.815 117.481 115.700 -0.056 0.000 2.395 42 S HA 0.388 4.856 4.470 -0.004 0.000 0.207 42 S C -2.795 171.771 174.600 -0.056 0.000 1.454 42 S CA -1.145 57.032 58.200 -0.039 0.000 1.211 42 S CB 1.498 64.683 63.200 -0.025 0.000 1.093 42 S HN 0.144 nan 8.310 nan 0.000 0.472 43 P HA 0.238 nan 4.420 nan 0.000 0.266 43 P C -0.174 177.144 177.300 0.030 0.000 1.215 43 P CA -0.021 62.970 63.100 -0.181 0.000 0.763 43 P CB 0.322 31.904 31.700 -0.197 0.000 0.806 44 R N 1.027 121.545 120.500 0.030 0.000 2.716 44 R HA 0.485 4.822 4.340 -0.004 0.000 0.271 44 R C -1.068 175.447 176.300 0.359 0.000 1.028 44 R CA -1.218 55.044 56.100 0.271 0.000 0.883 44 R CB 1.016 31.401 30.300 0.141 0.000 1.250 44 R HN 0.013 nan 8.270 nan 0.000 0.465 45 K N 1.727 122.405 120.400 0.463 0.000 2.412 45 K HA 0.117 4.434 4.320 -0.004 0.000 0.281 45 K C -0.654 176.132 176.600 0.310 0.000 1.027 45 K CA 0.371 56.931 56.287 0.455 0.000 0.989 45 K CB 0.851 33.644 32.500 0.488 0.000 0.935 45 K HN 0.545 nan 8.250 nan 0.000 0.475 46 E N 3.402 123.705 120.200 0.172 0.000 2.266 46 E HA 0.327 4.674 4.350 -0.004 0.000 0.268 46 E C -2.480 174.075 176.600 -0.077 0.000 0.879 46 E CA -2.203 54.130 56.400 -0.112 0.000 0.762 46 E CB 2.002 31.638 29.700 -0.107 0.000 1.199 46 E HN 0.260 nan 8.360 nan 0.000 0.422 47 P HA 0.190 nan 4.420 nan 0.000 0.275 47 P C -0.128 177.102 177.300 -0.116 0.000 1.228 47 P CA -0.405 62.657 63.100 -0.064 0.000 0.786 47 P CB 0.803 32.404 31.700 -0.164 0.000 0.927 48 R N 0.437 120.860 120.500 -0.128 0.000 2.541 48 R HA 0.522 4.859 4.340 -0.004 0.000 0.332 48 R C -0.116 176.059 176.300 -0.209 0.000 0.951 48 R CA -0.193 55.810 56.100 -0.163 0.000 1.136 48 R CB 0.516 30.715 30.300 -0.167 0.000 1.449 48 R HN 0.511 nan 8.270 nan 0.000 0.531 49 A N 1.036 123.664 122.820 -0.321 0.000 2.449 49 A HA 0.636 4.953 4.320 -0.004 0.000 0.302 49 A C -2.265 175.025 177.584 -0.490 0.000 1.048 49 A CA -1.295 50.455 52.037 -0.477 0.000 0.708 49 A CB 2.000 20.480 19.000 -0.866 0.000 1.274 49 A HN -0.201 nan 8.150 nan 0.000 0.410 50 P HA -0.123 nan 4.420 nan 0.000 0.218 50 P C 1.356 178.612 177.300 -0.074 0.000 1.149 50 P CA 1.443 64.462 63.100 -0.134 0.000 0.817 50 P CB -0.043 31.640 31.700 -0.028 0.000 0.785 51 W N -1.171 120.140 121.300 0.018 0.000 2.595 51 W HA 0.068 4.726 4.660 -0.004 0.000 0.257 51 W C 1.219 177.751 176.519 0.021 0.000 1.267 51 W CA 0.002 57.353 57.345 0.010 0.000 1.300 51 W CB -1.308 28.142 29.460 -0.017 0.000 1.120 51 W HN -0.083 nan 8.180 nan 0.000 0.618 52 I N 1.668 122.115 120.570 -0.205 0.000 3.226 52 I HA -0.058 4.110 4.170 -0.004 0.000 0.277 52 I C 2.152 178.378 176.117 0.181 0.000 1.243 52 I CA 1.037 62.310 61.300 -0.045 0.000 1.459 52 I CB -0.270 37.611 38.000 -0.199 0.000 1.093 52 I HN -0.138 nan 8.210 nan 0.000 0.453 53 E N 0.219 120.494 120.200 0.125 0.000 2.265 53 E HA -0.264 4.084 4.350 -0.004 0.000 0.196 53 E C 1.815 178.549 176.600 0.223 0.000 0.996 53 E CA 1.064 57.570 56.400 0.178 0.000 0.832 53 E CB -0.100 29.620 29.700 0.034 0.000 0.756 53 E HN 0.691 nan 8.360 nan 0.000 0.491 54 Q N 0.894 120.801 119.800 0.178 0.000 2.472 54 Q HA -0.018 4.319 4.340 -0.004 0.000 0.208 54 Q C 0.026 176.124 176.000 0.163 0.000 0.958 54 Q CA 0.394 56.290 55.803 0.156 0.000 0.932 54 Q CB 0.139 28.953 28.738 0.126 0.000 1.007 54 Q HN 0.024 nan 8.270 nan 0.000 0.508 55 E N 1.828 122.116 120.200 0.146 0.000 2.392 55 E HA 0.167 4.515 4.350 -0.004 0.000 0.264 55 E C 0.234 176.975 176.600 0.234 0.000 1.024 55 E CA 0.513 56.915 56.400 0.004 0.000 0.903 55 E CB 0.747 30.031 29.700 -0.694 0.000 0.963 55 E HN 0.371 nan 8.360 nan 0.000 0.432 56 G N 2.516 111.439 108.800 0.206 0.000 2.616 56 G HA2 0.183 4.141 3.960 -0.004 0.000 0.268 56 G HA3 0.183 4.141 3.960 -0.004 0.000 0.268 56 G C -1.601 173.536 174.900 0.394 0.000 1.213 56 G CA -1.013 44.255 45.100 0.279 0.000 0.926 56 G HN 0.280 nan 8.290 nan 0.000 0.523 57 P HA -0.123 nan 4.420 nan 0.000 0.216 57 P C 1.490 178.961 177.300 0.286 0.000 1.150 57 P CA 1.422 64.727 63.100 0.341 0.000 0.843 57 P CB 0.245 32.070 31.700 0.207 0.000 0.787 58 E N -1.498 118.831 120.200 0.216 0.000 2.077 58 E HA -0.240 4.108 4.350 -0.004 0.000 0.193 58 E C 2.000 178.680 176.600 0.134 0.000 0.989 58 E CA 0.791 57.285 56.400 0.157 0.000 0.800 58 E CB -0.594 29.189 29.700 0.138 0.000 0.746 58 E HN 0.196 nan 8.360 nan 0.000 0.452 59 Y N -0.342 119.954 120.300 -0.006 0.000 2.097 59 Y HA -0.272 4.275 4.550 -0.004 0.000 0.282 59 Y C 1.657 177.414 175.900 -0.238 0.000 1.152 59 Y CA 2.309 60.294 58.100 -0.191 0.000 1.136 59 Y CB -0.445 37.812 38.460 -0.338 0.000 0.975 59 Y HN 0.143 nan 8.280 nan 0.000 0.498 60 W N 0.663 122.138 121.300 0.293 0.000 2.402 60 W HA -0.132 4.526 4.660 -0.004 0.000 0.286 60 W C 2.148 178.700 176.519 0.055 0.000 1.221 60 W CA 0.923 58.378 57.345 0.184 0.000 1.257 60 W CB -0.326 29.256 29.460 0.203 0.000 1.120 60 W HN 0.069 nan 8.180 nan 0.000 0.551 61 D N -0.141 120.396 120.400 0.229 0.000 2.097 61 D HA -0.165 4.473 4.640 -0.004 0.000 0.197 61 D C 2.053 178.366 176.300 0.022 0.000 0.984 61 D CA 1.285 55.358 54.000 0.123 0.000 0.826 61 D CB -0.542 40.319 40.800 0.103 0.000 0.973 61 D HN 0.128 nan 8.370 nan 0.000 0.460 62 R N 0.796 121.266 120.500 -0.050 0.000 2.081 62 R HA -0.121 4.216 4.340 -0.004 0.000 0.235 62 R C 1.859 178.042 176.300 -0.196 0.000 1.131 62 R CA 1.115 57.136 56.100 -0.130 0.000 0.960 62 R CB 0.125 30.318 30.300 -0.178 0.000 0.856 62 R HN 0.032 nan 8.270 nan 0.000 0.436 63 E N -0.217 119.818 120.200 -0.276 0.000 2.106 63 E HA -0.121 4.226 4.350 -0.004 0.000 0.192 63 E C 1.914 178.433 176.600 -0.135 0.000 0.984 63 E CA 1.596 57.824 56.400 -0.286 0.000 0.806 63 E CB -0.178 29.286 29.700 -0.394 0.000 0.750 63 E HN 0.380 nan 8.360 nan 0.000 0.458 64 T N 1.167 115.713 114.554 -0.013 0.000 2.777 64 T HA -0.168 4.180 4.350 -0.004 0.000 0.266 64 T C 1.861 176.510 174.700 -0.086 0.000 1.040 64 T CA 1.457 63.576 62.100 0.031 0.000 1.141 64 T CB -0.122 68.841 68.868 0.158 0.000 0.868 64 T HN 0.032 nan 8.240 nan 0.000 0.444 65 Q N 0.978 120.733 119.800 -0.075 0.000 2.135 65 Q HA -0.008 4.330 4.340 -0.004 0.000 0.204 65 Q C 2.027 177.924 176.000 -0.173 0.000 0.981 65 Q CA 1.478 57.222 55.803 -0.099 0.000 0.856 65 Q CB -0.728 27.967 28.738 -0.072 0.000 0.902 65 Q HN 0.577 nan 8.270 nan 0.000 0.425 66 I N -0.400 120.047 120.570 -0.204 0.000 2.208 66 I HA -0.300 3.867 4.170 -0.004 0.000 0.245 66 I C 2.116 178.034 176.117 -0.333 0.000 1.097 66 I CA 1.398 62.553 61.300 -0.241 0.000 1.363 66 I CB -0.261 37.594 38.000 -0.242 0.000 1.051 66 I HN 0.127 nan 8.210 nan 0.000 0.413 67 S N 0.215 115.647 115.700 -0.447 0.000 2.383 67 S HA -0.147 4.321 4.470 -0.004 0.000 0.227 67 S C 1.935 176.064 174.600 -0.785 0.000 1.026 67 S CA 1.124 58.861 58.200 -0.773 0.000 0.981 67 S CB -0.093 62.255 63.200 -1.421 0.000 0.818 67 S HN 0.353 nan 8.310 nan 0.000 0.472 68 K N 0.561 120.668 120.400 -0.488 0.000 2.057 68 K HA -0.016 4.301 4.320 -0.004 0.000 0.206 68 K C 2.262 178.722 176.600 -0.233 0.000 1.050 68 K CA 1.425 57.575 56.287 -0.227 0.000 0.935 68 K CB -0.344 32.118 32.500 -0.062 0.000 0.715 68 K HN 0.233 nan 8.250 nan 0.000 0.439 69 T N 1.532 115.943 114.554 -0.238 0.000 2.746 69 T HA -0.105 4.243 4.350 -0.004 0.000 0.267 69 T C 1.510 176.046 174.700 -0.272 0.000 1.039 69 T CA 1.363 63.339 62.100 -0.206 0.000 1.142 69 T CB -0.248 68.516 68.868 -0.175 0.000 0.866 69 T HN 0.195 nan 8.240 nan 0.000 0.444 70 N N 0.868 119.321 118.700 -0.412 0.000 2.120 70 N HA -0.069 4.668 4.740 -0.004 0.000 0.188 70 N C 2.086 177.084 175.510 -0.852 0.000 1.024 70 N CA 1.267 53.983 53.050 -0.558 0.000 0.852 70 N CB -0.953 37.075 38.487 -0.764 0.000 1.003 70 N HN 0.346 nan 8.380 nan 0.000 0.424 71 T N 1.979 115.939 114.554 -0.990 0.000 2.653 71 T HA -0.165 4.182 4.350 -0.004 0.000 0.268 71 T C 1.773 176.319 174.700 -0.257 0.000 1.035 71 T CA 1.297 63.005 62.100 -0.653 0.000 1.154 71 T CB -0.161 68.599 68.868 -0.180 0.000 0.862 71 T HN 0.270 nan 8.240 nan 0.000 0.441 72 Q N 0.526 120.215 119.800 -0.186 0.000 2.079 72 Q HA -0.026 4.311 4.340 -0.004 0.000 0.200 72 Q C 2.670 178.628 176.000 -0.070 0.000 0.974 72 Q CA 1.375 57.123 55.803 -0.092 0.000 0.840 72 Q CB -1.178 27.512 28.738 -0.080 0.000 0.898 72 Q HN 0.503 nan 8.270 nan 0.000 0.430 73 T N 0.653 115.155 114.554 -0.086 0.000 2.746 73 T HA -0.136 4.211 4.350 -0.004 0.000 0.267 73 T C 1.724 176.390 174.700 -0.055 0.000 1.039 73 T CA 1.224 63.285 62.100 -0.066 0.000 1.142 73 T CB -0.402 68.426 68.868 -0.067 0.000 0.866 73 T HN 0.292 nan 8.240 nan 0.000 0.444 74 Y N 1.290 121.519 120.300 -0.119 0.000 2.242 74 Y HA -0.046 4.501 4.550 -0.005 0.000 0.291 74 Y C 2.725 178.641 175.900 0.027 0.000 1.137 74 Y CA 0.895 59.002 58.100 0.012 0.000 1.181 74 Y CB -0.096 38.428 38.460 0.106 0.000 0.989 74 Y HN 0.058 nan 8.280 nan 0.000 0.527 75 R N -0.026 120.547 120.500 0.122 0.000 2.081 75 R HA -0.209 4.128 4.340 -0.004 0.000 0.235 75 R C 2.153 178.458 176.300 0.009 0.000 1.131 75 R CA 1.744 57.889 56.100 0.075 0.000 0.960 75 R CB -0.340 29.991 30.300 0.052 0.000 0.856 75 R HN 0.417 nan 8.270 nan 0.000 0.436 76 E N 0.471 120.654 120.200 -0.027 0.000 2.110 76 E HA -0.145 4.203 4.350 -0.004 0.000 0.193 76 E C 1.709 178.239 176.600 -0.116 0.000 0.988 76 E CA 1.329 57.689 56.400 -0.068 0.000 0.804 76 E CB 0.149 29.807 29.700 -0.070 0.000 0.745 76 E HN 0.165 nan 8.360 nan 0.000 0.458 77 S N 0.648 116.270 115.700 -0.130 0.000 2.368 77 S HA -0.142 4.326 4.470 -0.004 0.000 0.225 77 S C 1.925 176.392 174.600 -0.221 0.000 1.030 77 S CA 0.943 59.022 58.200 -0.202 0.000 0.999 77 S CB -0.220 62.831 63.200 -0.248 0.000 0.844 77 S HN 0.264 nan 8.310 nan 0.000 0.459 78 L N 0.979 122.143 121.223 -0.100 0.000 2.046 78 L HA -0.119 4.219 4.340 -0.004 0.000 0.208 78 L C 2.730 179.526 176.870 -0.123 0.000 1.077 78 L CA 1.247 56.050 54.840 -0.062 0.000 0.747 78 L CB -0.414 41.701 42.059 0.092 0.000 0.896 78 L HN 0.222 nan 8.230 nan 0.000 0.432 79 R N -0.208 120.225 120.500 -0.112 0.000 2.083 79 R HA -0.157 4.180 4.340 -0.004 0.000 0.237 79 R C 2.115 178.264 176.300 -0.252 0.000 1.137 79 R CA 1.603 57.625 56.100 -0.131 0.000 0.951 79 R CB -0.496 29.746 30.300 -0.097 0.000 0.851 79 R HN 0.420 nan 8.270 nan 0.000 0.434 80 N N 0.869 119.351 118.700 -0.364 0.000 2.120 80 N HA -0.127 4.611 4.740 -0.004 0.000 0.188 80 N C 1.902 176.818 175.510 -0.990 0.000 1.024 80 N CA 1.102 53.749 53.050 -0.670 0.000 0.852 80 N CB -0.295 37.786 38.487 -0.677 0.000 1.003 80 N HN 0.167 nan 8.380 nan 0.000 0.424 81 L N 0.609 121.397 121.223 -0.725 0.000 2.083 81 L HA -0.089 4.249 4.340 -0.004 0.000 0.209 81 L C 2.580 179.269 176.870 -0.301 0.000 1.083 81 L CA 0.982 55.445 54.840 -0.629 0.000 0.752 81 L CB -0.261 41.233 42.059 -0.942 0.000 0.899 81 L HN 0.135 nan 8.230 nan 0.000 0.433 82 R N -0.096 120.261 120.500 -0.239 0.000 2.091 82 R HA -0.166 4.172 4.340 -0.004 0.000 0.238 82 R C 2.254 178.524 176.300 -0.050 0.000 1.136 82 R CA 1.556 57.600 56.100 -0.095 0.000 0.959 82 R CB -0.522 29.737 30.300 -0.068 0.000 0.856 82 R HN 0.458 nan 8.270 nan 0.000 0.437 83 G N -0.703 108.009 108.800 -0.147 0.000 2.408 83 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.217 83 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.217 83 G C 0.910 175.806 174.900 -0.007 0.000 1.150 83 G CA 0.365 45.411 45.100 -0.090 0.000 0.776 83 G HN 0.279 nan 8.290 nan 0.000 0.542 84 Y N -0.312 119.889 120.300 -0.165 0.000 2.315 84 Y HA -0.027 4.520 4.550 -0.005 0.000 0.288 84 Y C 1.708 177.368 175.900 -0.400 0.000 1.154 84 Y CA -0.004 57.906 58.100 -0.317 0.000 1.229 84 Y CB -0.540 37.639 38.460 -0.467 0.000 0.980 84 Y HN 0.325 nan 8.280 nan 0.000 0.540 85 Y N -0.241 120.129 120.300 0.117 0.000 2.555 85 Y HA 0.187 4.737 4.550 -0.001 0.000 0.259 85 Y C 0.390 176.329 175.900 0.065 0.000 1.179 85 Y CA -0.764 57.395 58.100 0.098 0.000 1.230 85 Y CB -0.358 38.181 38.460 0.133 0.000 1.146 85 Y HN 0.069 nan 8.280 nan 0.000 0.526 86 N N 0.858 119.643 118.700 0.141 0.000 2.735 86 N HA -0.239 4.499 4.740 -0.004 0.000 0.248 86 N C -0.551 175.023 175.510 0.106 0.000 1.083 86 N CA 0.766 53.874 53.050 0.096 0.000 0.703 86 N CB -1.325 37.212 38.487 0.083 0.000 1.005 86 N HN 0.539 nan 8.380 nan 0.000 0.550 87 Q N 0.165 120.035 119.800 0.116 0.000 2.259 87 Q HA 0.398 4.736 4.340 -0.004 0.000 0.246 87 Q C 0.619 176.678 176.000 0.099 0.000 0.920 87 Q CA -0.321 55.552 55.803 0.117 0.000 0.895 87 Q CB 1.275 30.077 28.738 0.107 0.000 1.220 87 Q HN 0.313 nan 8.270 nan 0.000 0.439 88 S N 1.002 116.768 115.700 0.111 0.000 2.596 88 S HA 0.005 4.473 4.470 -0.004 0.000 0.260 88 S C 0.644 175.307 174.600 0.106 0.000 1.336 88 S CA -0.364 57.890 58.200 0.089 0.000 0.993 88 S CB 0.624 63.870 63.200 0.076 0.000 0.923 88 S HN 0.579 nan 8.310 nan 0.000 0.567 89 E N 1.361 121.606 120.200 0.075 0.000 2.502 89 E HA 0.121 4.469 4.350 -0.004 0.000 0.194 89 E C 1.739 178.384 176.600 0.075 0.000 1.062 89 E CA 0.685 57.130 56.400 0.075 0.000 0.867 89 E CB -0.439 29.290 29.700 0.048 0.000 0.888 89 E HN 0.653 nan 8.360 nan 0.000 0.510 90 A N 1.083 123.944 122.820 0.069 0.000 1.898 90 A HA 0.159 4.476 4.320 -0.004 0.000 0.214 90 A C 1.578 179.176 177.584 0.022 0.000 1.183 90 A CA 1.053 53.114 52.037 0.041 0.000 0.622 90 A CB -0.431 18.587 19.000 0.031 0.000 0.824 90 A HN 0.223 nan 8.150 nan 0.000 0.444 91 G N -0.667 108.147 108.800 0.025 0.000 2.537 91 G HA2 0.415 4.373 3.960 -0.004 0.000 0.273 91 G HA3 0.415 4.373 3.960 -0.004 0.000 0.273 91 G C 0.030 174.809 174.900 -0.201 0.000 1.189 91 G CA 0.465 45.501 45.100 -0.107 0.000 0.881 91 G HN 0.356 nan 8.290 nan 0.000 0.535 92 S N -0.372 115.144 115.700 -0.306 0.000 2.586 92 S HA 0.533 5.001 4.470 -0.004 0.000 0.274 92 S C -0.461 173.802 174.600 -0.562 0.000 1.281 92 S CA -0.664 57.383 58.200 -0.254 0.000 1.035 92 S CB 0.366 63.484 63.200 -0.137 0.000 0.962 92 S HN 0.586 nan 8.310 nan 0.000 0.512 93 H N 1.056 120.137 119.070 0.019 0.000 2.980 93 H HA 0.430 4.984 4.556 -0.002 0.000 0.367 93 H C -0.915 174.435 175.328 0.037 0.000 1.206 93 H CA -0.576 55.461 56.048 -0.019 0.000 1.126 93 H CB 1.825 31.625 29.762 0.064 0.000 1.838 93 H HN 0.559 nan 8.280 nan 0.000 0.552 94 T N 2.400 117.021 114.554 0.113 0.000 2.824 94 T HA 0.341 4.689 4.350 -0.004 0.000 0.282 94 T C -0.604 174.253 174.700 0.262 0.000 0.993 94 T CA -0.644 61.546 62.100 0.151 0.000 0.967 94 T CB 1.443 70.354 68.868 0.071 0.000 0.960 94 T HN 0.209 nan 8.240 nan 0.000 0.441 95 L N 3.487 124.917 121.223 0.345 0.000 2.333 95 L HA 0.611 4.949 4.340 -0.004 0.000 0.280 95 L C -0.796 176.321 176.870 0.412 0.000 1.004 95 L CA -0.149 54.945 54.840 0.424 0.000 0.820 95 L CB 1.606 43.924 42.059 0.433 0.000 1.247 95 L HN 0.635 nan 8.230 nan 0.000 0.416 96 Q N 2.576 122.604 119.800 0.380 0.000 2.394 96 Q HA 0.839 5.177 4.340 -0.004 0.000 0.273 96 Q C -1.193 174.976 176.000 0.281 0.000 1.089 96 Q CA -0.783 55.207 55.803 0.313 0.000 0.812 96 Q CB 2.443 31.316 28.738 0.225 0.000 1.353 96 Q HN 0.815 nan 8.270 nan 0.000 0.438 97 S N 1.162 116.972 115.700 0.184 0.000 2.607 97 S HA 0.873 5.340 4.470 -0.004 0.000 0.273 97 S C -0.883 173.679 174.600 -0.063 0.000 1.148 97 S CA -0.952 57.193 58.200 -0.091 0.000 0.833 97 S CB 1.485 64.329 63.200 -0.594 0.000 1.130 97 S HN 0.645 nan 8.310 nan 0.000 0.470 98 M N 0.910 120.443 119.600 -0.112 0.000 2.470 98 M HA 0.815 5.293 4.480 -0.004 0.000 0.285 98 M C -1.800 174.477 176.300 -0.038 0.000 1.213 98 M CA -0.913 54.239 55.300 -0.246 0.000 0.901 98 M CB 1.893 34.228 32.600 -0.442 0.000 1.718 98 M HN 1.016 nan 8.290 nan 0.000 0.469 99 Y N -0.678 119.503 120.300 -0.197 0.000 2.609 99 Y HA 0.962 5.509 4.550 -0.004 0.000 0.336 99 Y C -0.573 175.392 175.900 0.108 0.000 1.129 99 Y CA -0.081 58.032 58.100 0.023 0.000 1.040 99 Y CB 1.346 39.847 38.460 0.067 0.000 1.310 99 Y HN 1.314 nan 8.280 nan 0.000 0.460 100 G N -0.343 108.639 108.800 0.304 0.000 2.350 100 G HA2 0.405 4.363 3.960 -0.004 0.000 0.282 100 G HA3 0.405 4.363 3.960 -0.004 0.000 0.282 100 G C -1.578 173.494 174.900 0.287 0.000 1.314 100 G CA -0.509 44.744 45.100 0.256 0.000 0.915 100 G HN 1.612 nan 8.290 nan 0.000 0.499 101 c N -0.680 118.050 118.600 0.217 0.000 2.561 101 c HA 0.885 5.452 4.570 -0.004 0.000 0.319 101 c C -1.077 173.113 174.090 0.167 0.000 1.198 101 c CA -1.337 55.097 56.329 0.176 0.000 1.665 101 c CB 1.606 44.176 42.510 0.099 0.000 2.258 101 c HN 0.693 nan 8.230 nan 0.000 0.493 102 D N 1.983 122.475 120.400 0.153 0.000 2.278 102 D HA 0.634 5.271 4.640 -0.004 0.000 0.245 102 D C -0.423 175.925 176.300 0.079 0.000 1.052 102 D CA -0.014 54.062 54.000 0.125 0.000 0.834 102 D CB 1.711 42.598 40.800 0.146 0.000 1.194 102 D HN 0.572 nan 8.370 nan 0.000 0.481 103 L N 1.008 122.278 121.223 0.078 0.000 2.334 103 L HA 0.619 4.957 4.340 -0.004 0.000 0.275 103 L C 1.273 178.166 176.870 0.038 0.000 1.036 103 L CA -0.985 53.888 54.840 0.056 0.000 0.807 103 L CB 1.586 43.687 42.059 0.071 0.000 1.231 103 L HN 0.295 nan 8.230 nan 0.000 0.438 104 G N 1.026 109.838 108.800 0.020 0.000 2.588 104 G HA2 0.319 4.276 3.960 -0.004 0.000 0.281 104 G HA3 0.319 4.276 3.960 -0.004 0.000 0.281 104 G C -1.965 172.938 174.900 0.004 0.000 1.236 104 G CA -1.045 44.057 45.100 0.003 0.000 0.969 104 G HN 0.454 nan 8.290 nan 0.000 0.504 105 P HA -0.095 nan 4.420 nan 0.000 0.218 105 P C 1.314 178.618 177.300 0.008 0.000 1.146 105 P CA 1.482 64.577 63.100 -0.007 0.000 0.813 105 P CB 0.150 31.839 31.700 -0.019 0.000 0.778 106 D N -1.504 118.898 120.400 0.003 0.000 2.348 106 D HA -0.021 4.617 4.640 -0.004 0.000 0.216 106 D C 1.474 177.777 176.300 0.004 0.000 0.970 106 D CA 1.104 55.105 54.000 0.002 0.000 0.889 106 D CB -0.961 39.836 40.800 -0.004 0.000 0.912 106 D HN 0.245 nan 8.370 nan 0.000 0.524 107 G N 0.361 109.170 108.800 0.014 0.000 2.157 107 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.248 107 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.248 107 G C 0.265 175.166 174.900 0.001 0.000 0.979 107 G CA 0.046 45.154 45.100 0.014 0.000 0.650 107 G HN 0.468 nan 8.290 nan 0.000 0.529 108 R N -0.695 119.805 120.500 -0.000 0.000 2.532 108 R HA 0.609 4.947 4.340 -0.004 0.000 0.272 108 R C 0.353 176.653 176.300 0.000 0.000 1.032 108 R CA -1.005 55.092 56.100 -0.006 0.000 1.089 108 R CB 1.082 31.376 30.300 -0.009 0.000 1.098 108 R HN 0.233 nan 8.270 nan 0.000 0.526 109 L N 2.514 123.734 121.223 -0.005 0.000 2.559 109 L HA -0.073 4.264 4.340 -0.004 0.000 0.274 109 L C 0.555 177.423 176.870 -0.003 0.000 1.205 109 L CA 0.558 55.397 54.840 -0.002 0.000 0.907 109 L CB 0.435 42.487 42.059 -0.012 0.000 1.153 109 L HN 0.636 nan 8.230 nan 0.000 0.490 110 L N 4.778 126.004 121.223 0.005 0.000 2.388 110 L HA 0.414 4.751 4.340 -0.004 0.000 0.209 110 L C 0.516 177.376 176.870 -0.016 0.000 1.061 110 L CA 0.642 55.482 54.840 -0.000 0.000 0.834 110 L CB -0.077 41.989 42.059 0.013 0.000 1.029 110 L HN 0.853 nan 8.230 nan 0.000 0.473 111 R N -1.218 119.270 120.500 -0.021 0.000 2.634 111 R HA 0.553 4.890 4.340 -0.004 0.000 0.263 111 R C -1.098 175.119 176.300 -0.137 0.000 1.060 111 R CA -0.096 55.946 56.100 -0.096 0.000 0.898 111 R CB 0.780 31.015 30.300 -0.109 0.000 1.253 111 R HN 0.092 nan 8.270 nan 0.000 0.461 112 G N 1.801 110.466 108.800 -0.224 0.000 2.489 112 G HA2 0.619 4.577 3.960 -0.004 0.000 0.327 112 G HA3 0.619 4.577 3.960 -0.004 0.000 0.327 112 G C -1.347 173.330 174.900 -0.372 0.000 1.189 112 G CA -0.355 44.655 45.100 -0.149 0.000 0.962 112 G HN 0.544 nan 8.290 nan 0.000 0.486 113 H N -0.015 119.128 119.070 0.121 0.000 2.894 113 H HA 0.444 4.998 4.556 -0.003 0.000 0.367 113 H C -1.713 173.740 175.328 0.208 0.000 1.144 113 H CA -0.540 55.586 56.048 0.130 0.000 1.180 113 H CB 3.012 32.830 29.762 0.093 0.000 1.758 113 H HN 0.556 nan 8.280 nan 0.000 0.541 114 D N 2.378 122.982 120.400 0.339 0.000 2.452 114 D HA 0.131 4.769 4.640 -0.004 0.000 0.226 114 D C -1.076 175.514 176.300 0.484 0.000 1.366 114 D CA -0.399 53.834 54.000 0.387 0.000 0.986 114 D CB 1.115 42.136 40.800 0.369 0.000 1.420 114 D HN 0.685 nan 8.370 nan 0.000 0.583 115 Q N 1.410 121.434 119.800 0.373 0.000 2.462 115 Q HA 0.632 4.969 4.340 -0.004 0.000 0.285 115 Q C -1.562 174.610 176.000 0.286 0.000 1.035 115 Q CA -0.922 55.159 55.803 0.463 0.000 0.799 115 Q CB 1.924 30.877 28.738 0.358 0.000 1.452 115 Q HN 0.270 nan 8.270 nan 0.000 0.404 116 Y N -0.502 120.026 120.300 0.380 0.000 2.545 116 Y HA 0.833 5.380 4.550 -0.004 0.000 0.348 116 Y C -0.681 175.426 175.900 0.344 0.000 1.002 116 Y CA -0.542 57.780 58.100 0.370 0.000 1.039 116 Y CB 2.892 41.590 38.460 0.396 0.000 1.271 116 Y HN 0.921 nan 8.280 nan 0.000 0.467 117 A N 1.642 124.728 122.820 0.443 0.000 2.435 117 A HA 0.719 5.037 4.320 -0.004 0.000 0.304 117 A C -2.483 175.323 177.584 0.371 0.000 1.064 117 A CA -0.697 51.565 52.037 0.376 0.000 0.727 117 A CB 1.302 20.459 19.000 0.262 0.000 1.284 117 A HN 0.617 nan 8.150 nan 0.000 0.415 118 Y N 1.249 121.645 120.300 0.161 0.000 2.331 118 Y HA 0.438 4.988 4.550 0.000 0.000 0.334 118 Y C -0.196 175.740 175.900 0.059 0.000 0.960 118 Y CA -1.015 57.124 58.100 0.066 0.000 1.130 118 Y CB 1.108 39.548 38.460 -0.034 0.000 1.164 118 Y HN 0.888 nan 8.280 nan 0.000 0.458 119 D N 4.464 124.664 120.400 -0.334 0.000 2.751 119 D HA -0.192 4.446 4.640 -0.004 0.000 0.233 119 D C 1.195 177.438 176.300 -0.096 0.000 1.149 119 D CA 1.979 55.808 54.000 -0.286 0.000 0.682 119 D CB -1.160 39.361 40.800 -0.464 0.000 1.068 119 D HN 1.262 nan 8.370 nan 0.000 0.429 120 G N -0.831 107.971 108.800 0.003 0.000 2.179 120 G HA2 -0.363 3.595 3.960 -0.004 0.000 0.260 120 G HA3 -0.363 3.595 3.960 -0.004 0.000 0.260 120 G C 0.263 175.204 174.900 0.069 0.000 0.977 120 G CA 0.668 45.792 45.100 0.041 0.000 0.641 120 G HN 0.477 nan 8.290 nan 0.000 0.533 121 K N 1.184 121.638 120.400 0.090 0.000 2.206 121 K HA 0.347 4.665 4.320 -0.004 0.000 0.264 121 K C -0.405 176.322 176.600 0.212 0.000 0.967 121 K CA -0.879 55.484 56.287 0.126 0.000 0.844 121 K CB 1.190 33.751 32.500 0.102 0.000 1.099 121 K HN 0.161 nan 8.250 nan 0.000 0.441 122 D N 2.056 122.573 120.400 0.195 0.000 2.533 122 D HA -0.118 4.520 4.640 -0.004 0.000 0.236 122 D C 0.011 176.491 176.300 0.300 0.000 1.137 122 D CA 1.029 55.172 54.000 0.240 0.000 0.867 122 D CB 0.609 41.517 40.800 0.181 0.000 1.170 122 D HN 0.572 nan 8.370 nan 0.000 0.474 123 Y N 3.163 123.590 120.300 0.212 0.000 2.697 123 Y HA 0.354 4.902 4.550 -0.005 0.000 0.268 123 Y C 0.137 176.111 175.900 0.123 0.000 1.092 123 Y CA 0.061 58.272 58.100 0.184 0.000 1.304 123 Y CB 0.870 39.462 38.460 0.221 0.000 1.446 123 Y HN 0.405 nan 8.280 nan 0.000 0.491 124 I N 0.617 121.352 120.570 0.275 0.000 2.842 124 I HA 0.638 4.806 4.170 -0.004 0.000 0.297 124 I C -1.963 174.421 176.117 0.446 0.000 1.380 124 I CA -0.994 60.409 61.300 0.172 0.000 1.018 124 I CB 2.123 40.069 38.000 -0.089 0.000 1.311 124 I HN 0.116 nan 8.210 nan 0.000 0.439 125 A N 5.952 129.061 122.820 0.482 0.000 2.488 125 A HA 0.623 4.940 4.320 -0.004 0.000 0.298 125 A C -1.667 176.241 177.584 0.541 0.000 1.044 125 A CA -0.514 51.839 52.037 0.526 0.000 0.693 125 A CB 1.609 20.809 19.000 0.334 0.000 1.272 125 A HN 0.632 nan 8.150 nan 0.000 0.402 126 L N 2.267 123.738 121.223 0.413 0.000 2.462 126 L HA 0.208 4.546 4.340 -0.004 0.000 0.272 126 L C 0.112 176.936 176.870 -0.076 0.000 1.166 126 L CA 0.184 54.923 54.840 -0.168 0.000 0.880 126 L CB -0.221 41.666 42.059 -0.287 0.000 1.142 126 L HN 0.702 nan 8.230 nan 0.000 0.473 127 N N 3.277 121.886 118.700 -0.152 0.000 2.399 127 N HA -0.030 4.708 4.740 -0.004 0.000 0.250 127 N C 0.835 176.282 175.510 -0.105 0.000 1.272 127 N CA -0.037 52.966 53.050 -0.078 0.000 0.928 127 N CB 0.378 38.822 38.487 -0.071 0.000 1.158 127 N HN 0.710 nan 8.380 nan 0.000 0.463 128 E N 0.303 120.459 120.200 -0.073 0.000 2.209 128 E HA -0.244 4.104 4.350 -0.004 0.000 0.196 128 E C 0.315 176.858 176.600 -0.095 0.000 0.993 128 E CA 1.328 57.672 56.400 -0.093 0.000 0.819 128 E CB 0.061 29.723 29.700 -0.064 0.000 0.745 128 E HN 0.592 nan 8.360 nan 0.000 0.477 129 D N 0.285 120.632 120.400 -0.088 0.000 2.350 129 D HA -0.194 4.444 4.640 -0.004 0.000 0.216 129 D C 1.167 177.404 176.300 -0.104 0.000 0.968 129 D CA 0.595 54.545 54.000 -0.083 0.000 0.894 129 D CB -0.411 40.346 40.800 -0.071 0.000 0.909 129 D HN 0.427 nan 8.370 nan 0.000 0.520 130 L N -1.791 119.345 121.223 -0.145 0.000 4.232 130 L HA -0.302 4.036 4.340 -0.004 0.000 0.415 130 L C 1.178 177.934 176.870 -0.189 0.000 1.168 130 L CA 0.662 55.400 54.840 -0.169 0.000 0.966 130 L CB -1.586 40.413 42.059 -0.100 0.000 2.052 130 L HN 0.193 nan 8.230 nan 0.000 0.887 131 R N -1.012 119.365 120.500 -0.205 0.000 2.507 131 R HA 0.208 4.546 4.340 -0.004 0.000 0.230 131 R C 0.701 176.867 176.300 -0.223 0.000 0.897 131 R CA 0.802 56.800 56.100 -0.169 0.000 1.006 131 R CB 1.060 31.307 30.300 -0.087 0.000 1.341 131 R HN 0.468 nan 8.270 nan 0.000 0.604 132 S N -1.000 114.519 115.700 -0.302 0.000 2.667 132 S HA 0.579 5.046 4.470 -0.004 0.000 0.292 132 S C -1.337 173.026 174.600 -0.394 0.000 1.126 132 S CA -0.947 57.105 58.200 -0.246 0.000 0.881 132 S CB 1.424 64.585 63.200 -0.066 0.000 1.132 132 S HN 0.170 nan 8.310 nan 0.000 0.492 133 W N 0.185 121.524 121.300 0.064 0.000 2.706 133 W HA 0.616 5.273 4.660 -0.005 0.000 0.346 133 W C -0.463 176.075 176.519 0.033 0.000 1.071 133 W CA -0.575 56.815 57.345 0.074 0.000 1.206 133 W CB 1.971 31.482 29.460 0.084 0.000 1.413 133 W HN 0.565 nan 8.180 nan 0.000 0.542 134 T N 2.428 117.155 114.554 0.289 0.000 2.772 134 T HA 0.634 4.982 4.350 -0.004 0.000 0.288 134 T C -0.342 174.426 174.700 0.113 0.000 0.994 134 T CA -0.436 61.758 62.100 0.158 0.000 0.951 134 T CB 0.666 69.606 68.868 0.120 0.000 0.933 134 T HN 0.483 nan 8.240 nan 0.000 0.447 135 A N 2.131 124.957 122.820 0.010 0.000 2.305 135 A HA 0.777 5.094 4.320 -0.004 0.000 0.322 135 A C 1.269 178.781 177.584 -0.121 0.000 1.187 135 A CA -0.609 51.347 52.037 -0.135 0.000 0.825 135 A CB 0.686 19.548 19.000 -0.230 0.000 1.164 135 A HN 0.925 nan 8.150 nan 0.000 0.498 136 A N 1.888 124.615 122.820 -0.155 0.000 2.016 136 A HA 0.337 4.654 4.320 -0.004 0.000 0.217 136 A C 0.635 178.188 177.584 -0.053 0.000 1.162 136 A CA 1.767 53.772 52.037 -0.054 0.000 0.662 136 A CB -0.345 18.664 19.000 0.015 0.000 0.812 136 A HN 0.983 nan 8.150 nan 0.000 0.450 137 D N -4.940 115.387 120.400 -0.121 0.000 2.768 137 D HA 0.200 4.838 4.640 -0.004 0.000 0.327 137 D C 0.566 176.765 176.300 -0.168 0.000 1.302 137 D CA 0.300 54.252 54.000 -0.080 0.000 0.897 137 D CB -0.227 40.593 40.800 0.033 0.000 1.420 137 D HN -0.035 nan 8.370 nan 0.000 0.494 138 T N -3.072 111.395 114.554 -0.146 0.000 2.962 138 T HA 0.077 4.425 4.350 -0.004 0.000 0.270 138 T C 1.817 176.318 174.700 -0.332 0.000 1.088 138 T CA 1.296 63.273 62.100 -0.205 0.000 1.127 138 T CB -0.547 68.229 68.868 -0.153 0.000 0.883 138 T HN 0.581 nan 8.240 nan 0.000 0.493 139 A N 2.022 124.613 122.820 -0.381 0.000 1.855 139 A HA 0.423 4.740 4.320 -0.004 0.000 0.215 139 A C 2.819 180.049 177.584 -0.590 0.000 1.191 139 A CA 1.545 53.243 52.037 -0.565 0.000 0.613 139 A CB -1.408 17.198 19.000 -0.656 0.000 0.829 139 A HN 0.702 nan 8.150 nan 0.000 0.442 140 A N -0.690 121.735 122.820 -0.658 0.000 2.070 140 A HA -0.186 4.132 4.320 -0.004 0.000 0.220 140 A C 2.038 179.239 177.584 -0.639 0.000 1.159 140 A CA 1.568 53.000 52.037 -1.008 0.000 0.656 140 A CB -0.543 17.672 19.000 -1.308 0.000 0.800 140 A HN 0.683 nan 8.150 nan 0.000 0.453 141 Q N -0.572 118.948 119.800 -0.466 0.000 2.170 141 Q HA -0.135 4.203 4.340 -0.004 0.000 0.203 141 Q C 1.833 177.602 176.000 -0.385 0.000 0.976 141 Q CA 1.132 56.724 55.803 -0.352 0.000 0.858 141 Q CB -0.264 28.322 28.738 -0.253 0.000 0.907 141 Q HN 0.607 nan 8.270 nan 0.000 0.433 142 I N 0.528 120.808 120.570 -0.484 0.000 2.142 142 I HA -0.233 3.935 4.170 -0.004 0.000 0.240 142 I C 2.205 178.029 176.117 -0.488 0.000 1.078 142 I CA 1.562 62.565 61.300 -0.496 0.000 1.343 142 I CB -1.625 35.920 38.000 -0.758 0.000 1.046 142 I HN 0.187 nan 8.210 nan 0.000 0.405 143 T N 0.632 114.826 114.554 -0.600 0.000 2.665 143 T HA -0.296 4.052 4.350 -0.004 0.000 0.268 143 T C 1.871 176.017 174.700 -0.923 0.000 1.035 143 T CA 1.893 63.516 62.100 -0.794 0.000 1.151 143 T CB -0.341 67.997 68.868 -0.884 0.000 0.862 143 T HN 0.404 nan 8.240 nan 0.000 0.438 144 Q N 0.816 120.188 119.800 -0.714 0.000 2.096 144 Q HA -0.220 4.118 4.340 -0.004 0.000 0.204 144 Q C 2.463 178.287 176.000 -0.295 0.000 0.982 144 Q CA 1.691 57.173 55.803 -0.534 0.000 0.850 144 Q CB -0.117 28.438 28.738 -0.305 0.000 0.901 144 Q HN 0.503 nan 8.270 nan 0.000 0.422 145 R N 0.265 120.617 120.500 -0.247 0.000 2.073 145 R HA -0.157 4.181 4.340 -0.004 0.000 0.234 145 R C 2.040 178.290 176.300 -0.084 0.000 1.134 145 R CA 1.885 57.906 56.100 -0.132 0.000 0.952 145 R CB -0.053 30.164 30.300 -0.139 0.000 0.850 145 R HN 0.150 nan 8.270 nan 0.000 0.433 146 K N -0.516 119.807 120.400 -0.128 0.000 2.057 146 K HA -0.159 4.159 4.320 -0.004 0.000 0.207 146 K C 1.896 178.589 176.600 0.156 0.000 1.049 146 K CA 1.608 57.890 56.287 -0.008 0.000 0.931 146 K CB -0.195 32.293 32.500 -0.020 0.000 0.714 146 K HN 0.280 nan 8.250 nan 0.000 0.440 147 W N 1.814 122.985 121.300 -0.215 0.000 2.402 147 W HA -0.048 4.610 4.660 -0.004 0.000 0.286 147 W C 1.731 178.233 176.519 -0.027 0.000 1.221 147 W CA 0.514 57.733 57.345 -0.210 0.000 1.257 147 W CB -0.632 28.495 29.460 -0.555 0.000 1.120 147 W HN 0.202 nan 8.180 nan 0.000 0.551 148 E N -0.150 120.174 120.200 0.207 0.000 2.106 148 E HA -0.112 4.235 4.350 -0.004 0.000 0.192 148 E C 2.331 179.010 176.600 0.132 0.000 0.984 148 E CA 1.405 57.930 56.400 0.208 0.000 0.806 148 E CB -0.339 29.456 29.700 0.158 0.000 0.750 148 E HN 0.114 nan 8.360 nan 0.000 0.458 149 A N 1.056 123.930 122.820 0.091 0.000 1.968 149 A HA 0.021 4.339 4.320 -0.004 0.000 0.217 149 A C 2.232 179.852 177.584 0.060 0.000 1.169 149 A CA 1.354 53.427 52.037 0.060 0.000 0.638 149 A CB -0.268 18.754 19.000 0.036 0.000 0.812 149 A HN 0.260 nan 8.150 nan 0.000 0.446 150 A N -1.941 120.925 122.820 0.077 0.000 2.238 150 A HA 0.334 4.651 4.320 -0.004 0.000 0.208 150 A C 1.064 178.672 177.584 0.039 0.000 1.177 150 A CA 0.534 52.597 52.037 0.042 0.000 0.804 150 A CB -0.108 18.905 19.000 0.022 0.000 0.823 150 A HN 0.315 nan 8.150 nan 0.000 0.482 151 R N -2.095 118.456 120.500 0.084 0.000 3.531 151 R HA -0.146 4.192 4.340 -0.004 0.000 0.280 151 R C 0.734 177.089 176.300 0.091 0.000 1.130 151 R CA 0.825 56.981 56.100 0.092 0.000 0.757 151 R CB -3.043 27.288 30.300 0.051 0.000 1.218 151 R HN 0.309 nan 8.270 nan 0.000 0.454 152 V N -1.173 118.815 119.914 0.124 0.000 2.343 152 V HA -0.284 3.833 4.120 -0.004 0.000 0.247 152 V C 2.486 178.698 176.094 0.198 0.000 1.051 152 V CA 2.266 64.604 62.300 0.063 0.000 1.036 152 V CB -0.551 31.173 31.823 -0.164 0.000 0.654 152 V HN 0.626 nan 8.190 nan 0.000 0.451 153 A N -0.064 122.967 122.820 0.353 0.000 1.908 153 A HA -0.271 4.047 4.320 -0.004 0.000 0.218 153 A C 2.113 179.708 177.584 0.019 0.000 1.181 153 A CA 2.114 54.201 52.037 0.083 0.000 0.627 153 A CB -0.516 18.415 19.000 -0.115 0.000 0.818 153 A HN 0.569 nan 8.150 nan 0.000 0.445 154 E N -0.015 120.213 120.200 0.047 0.000 2.077 154 E HA -0.204 4.143 4.350 -0.004 0.000 0.193 154 E C 2.256 178.874 176.600 0.030 0.000 0.989 154 E CA 1.652 58.068 56.400 0.027 0.000 0.800 154 E CB -0.265 29.453 29.700 0.031 0.000 0.746 154 E HN 0.778 nan 8.360 nan 0.000 0.452 155 Q N 0.337 120.155 119.800 0.029 0.000 2.050 155 Q HA -0.180 4.158 4.340 -0.004 0.000 0.202 155 Q C 1.657 177.689 176.000 0.054 0.000 0.980 155 Q CA 1.366 57.182 55.803 0.022 0.000 0.840 155 Q CB -0.097 28.627 28.738 -0.024 0.000 0.898 155 Q HN 0.258 nan 8.270 nan 0.000 0.424 156 D N 0.375 120.802 120.400 0.046 0.000 2.104 156 D HA -0.175 4.463 4.640 -0.004 0.000 0.194 156 D C 1.788 178.162 176.300 0.123 0.000 0.994 156 D CA 1.075 55.129 54.000 0.091 0.000 0.830 156 D CB -0.231 40.603 40.800 0.058 0.000 0.959 156 D HN 0.140 nan 8.370 nan 0.000 0.452 157 R N 0.499 121.028 120.500 0.049 0.000 2.091 157 R HA -0.153 4.184 4.340 -0.004 0.000 0.238 157 R C 2.073 178.404 176.300 0.051 0.000 1.136 157 R CA 1.651 57.768 56.100 0.028 0.000 0.959 157 R CB -0.187 30.108 30.300 -0.008 0.000 0.856 157 R HN 0.139 nan 8.270 nan 0.000 0.437 158 A N -0.025 122.834 122.820 0.066 0.000 1.898 158 A HA -0.212 4.105 4.320 -0.004 0.000 0.216 158 A C 2.019 179.659 177.584 0.095 0.000 1.181 158 A CA 1.337 53.413 52.037 0.065 0.000 0.620 158 A CB -0.886 18.152 19.000 0.063 0.000 0.819 158 A HN 0.637 nan 8.150 nan 0.000 0.442 159 Y N 0.528 120.847 120.300 0.032 0.000 2.145 159 Y HA -0.157 4.391 4.550 -0.004 0.000 0.286 159 Y C 1.917 177.873 175.900 0.092 0.000 1.145 159 Y CA 1.918 60.054 58.100 0.060 0.000 1.148 159 Y CB -0.379 38.110 38.460 0.049 0.000 0.981 159 Y HN 0.195 nan 8.280 nan 0.000 0.507 160 L N 0.147 121.389 121.223 0.032 0.000 2.046 160 L HA -0.200 4.138 4.340 -0.004 0.000 0.208 160 L C 2.257 179.071 176.870 -0.093 0.000 1.077 160 L CA 1.878 56.690 54.840 -0.045 0.000 0.747 160 L CB -0.483 41.641 42.059 0.108 0.000 0.896 160 L HN 0.287 nan 8.230 nan 0.000 0.432 161 E N -0.669 119.502 120.200 -0.048 0.000 2.358 161 E HA -0.036 4.312 4.350 -0.004 0.000 0.195 161 E C 1.711 178.280 176.600 -0.052 0.000 1.010 161 E CA 0.589 56.964 56.400 -0.041 0.000 0.856 161 E CB 0.126 29.814 29.700 -0.020 0.000 0.795 161 E HN 0.555 nan 8.360 nan 0.000 0.504 162 G N 0.427 109.186 108.800 -0.070 0.000 2.529 162 G HA2 -0.078 3.880 3.960 -0.004 0.000 0.220 162 G HA3 -0.078 3.880 3.960 -0.004 0.000 0.220 162 G C 1.386 176.253 174.900 -0.056 0.000 1.976 162 G CA 0.328 45.403 45.100 -0.041 0.000 0.789 162 G HN 0.023 nan 8.290 nan 0.000 0.695 163 T N 0.544 115.068 114.554 -0.050 0.000 2.665 163 T HA -0.251 4.097 4.350 -0.004 0.000 0.268 163 T C 2.305 176.987 174.700 -0.029 0.000 1.035 163 T CA 1.665 63.805 62.100 0.067 0.000 1.151 163 T CB -0.685 68.261 68.868 0.130 0.000 0.862 163 T HN 0.366 nan 8.240 nan 0.000 0.438 164 c N 1.065 119.354 118.600 -0.519 0.000 2.413 164 c HA -0.076 4.491 4.570 -0.004 0.000 0.277 164 c C 2.795 176.852 174.090 -0.054 0.000 1.228 164 c CA 0.800 56.924 56.329 -0.343 0.000 1.731 164 c CB -1.246 40.935 42.510 -0.548 0.000 2.042 164 c HN 0.403 nan 8.230 nan 0.000 0.468 165 V N 0.745 120.612 119.914 -0.079 0.000 2.358 165 V HA -0.189 3.928 4.120 -0.004 0.000 0.246 165 V C 2.397 178.462 176.094 -0.048 0.000 1.047 165 V CA 2.425 64.702 62.300 -0.038 0.000 1.035 165 V CB -0.807 30.990 31.823 -0.042 0.000 0.658 165 V HN 0.612 nan 8.190 nan 0.000 0.452 166 E N -1.112 119.060 120.200 -0.047 0.000 2.051 166 E HA -0.246 4.102 4.350 -0.004 0.000 0.192 166 E C 2.043 178.506 176.600 -0.230 0.000 0.991 166 E CA 1.776 58.098 56.400 -0.129 0.000 0.799 166 E CB -0.225 29.400 29.700 -0.125 0.000 0.748 166 E HN 0.709 nan 8.360 nan 0.000 0.449 167 W N 0.690 121.849 121.300 -0.236 0.000 2.436 167 W HA -0.047 4.611 4.660 -0.004 0.000 0.284 167 W C 2.131 178.227 176.519 -0.705 0.000 1.225 167 W CA 0.168 57.231 57.345 -0.471 0.000 1.271 167 W CB -0.431 28.812 29.460 -0.362 0.000 1.114 167 W HN 0.115 nan 8.180 nan 0.000 0.559 168 L N 1.167 122.312 121.223 -0.130 0.000 2.042 168 L HA -0.142 4.196 4.340 -0.004 0.000 0.210 168 L C 2.238 179.013 176.870 -0.158 0.000 1.076 168 L CA 1.935 56.732 54.840 -0.071 0.000 0.749 168 L CB -0.808 41.275 42.059 0.040 0.000 0.893 168 L HN -0.078 nan 8.230 nan 0.000 0.432 169 R N -0.874 119.526 120.500 -0.167 0.000 2.120 169 R HA -0.138 4.199 4.340 -0.004 0.000 0.234 169 R C 2.484 178.648 176.300 -0.226 0.000 1.123 169 R CA 1.439 57.433 56.100 -0.177 0.000 0.975 169 R CB -0.382 29.832 30.300 -0.144 0.000 0.866 169 R HN 0.415 nan 8.270 nan 0.000 0.446 170 R N -0.016 120.299 120.500 -0.309 0.000 2.073 170 R HA -0.173 4.165 4.340 -0.004 0.000 0.234 170 R C 1.613 177.807 176.300 -0.177 0.000 1.134 170 R CA 1.554 57.467 56.100 -0.311 0.000 0.952 170 R CB -0.224 29.770 30.300 -0.509 0.000 0.850 170 R HN 0.188 nan 8.270 nan 0.000 0.433 171 Y N 1.158 121.352 120.300 -0.177 0.000 2.181 171 Y HA -0.177 4.371 4.550 -0.004 0.000 0.288 171 Y C 2.263 177.791 175.900 -0.621 0.000 1.146 171 Y CA 0.880 58.762 58.100 -0.364 0.000 1.164 171 Y CB -0.776 37.444 38.460 -0.400 0.000 0.982 171 Y HN 0.056 nan 8.280 nan 0.000 0.515 172 L N -0.419 120.603 121.223 -0.334 0.000 2.046 172 L HA -0.216 4.122 4.340 -0.004 0.000 0.208 172 L C 2.513 179.186 176.870 -0.327 0.000 1.077 172 L CA 1.782 56.371 54.840 -0.417 0.000 0.747 172 L CB -0.462 41.361 42.059 -0.394 0.000 0.896 172 L HN 0.129 nan 8.230 nan 0.000 0.432 173 E N 0.666 120.726 120.200 -0.233 0.000 2.031 173 E HA -0.205 4.143 4.350 -0.004 0.000 0.193 173 E C 1.924 178.434 176.600 -0.150 0.000 0.994 173 E CA 1.512 57.812 56.400 -0.166 0.000 0.800 173 E CB -0.097 29.523 29.700 -0.134 0.000 0.752 173 E HN 0.297 nan 8.360 nan 0.000 0.447 174 N N -0.313 118.306 118.700 -0.135 0.000 2.223 174 N HA -0.071 4.667 4.740 -0.004 0.000 0.185 174 N C 1.240 176.688 175.510 -0.104 0.000 1.016 174 N CA 1.468 54.486 53.050 -0.052 0.000 0.863 174 N CB -0.371 38.168 38.487 0.087 0.000 0.983 174 N HN 0.292 nan 8.380 nan 0.000 0.429 175 G N 0.603 109.156 108.800 -0.412 0.000 3.605 175 G HA2 0.022 3.979 3.960 -0.004 0.000 0.277 175 G HA3 0.022 3.979 3.960 -0.004 0.000 0.277 175 G C 1.156 175.833 174.900 -0.372 0.000 1.093 175 G CA -0.268 44.480 45.100 -0.587 0.000 0.821 175 G HN 0.359 nan 8.290 nan 0.000 0.532 176 K N 0.157 120.415 120.400 -0.238 0.000 2.152 176 K HA -0.109 4.209 4.320 -0.004 0.000 0.206 176 K C 1.112 177.660 176.600 -0.086 0.000 1.048 176 K CA 1.397 57.587 56.287 -0.161 0.000 0.933 176 K CB -0.062 32.369 32.500 -0.115 0.000 0.721 176 K HN -0.018 nan 8.250 nan 0.000 0.447 177 D N 1.051 121.416 120.400 -0.058 0.000 2.221 177 D HA -0.122 4.515 4.640 -0.004 0.000 0.204 177 D C 1.864 178.155 176.300 -0.014 0.000 0.982 177 D CA 2.020 56.010 54.000 -0.018 0.000 0.857 177 D CB 0.033 40.835 40.800 0.003 0.000 0.934 177 D HN 0.658 nan 8.370 nan 0.000 0.475 178 T N -2.678 111.853 114.554 -0.037 0.000 3.085 178 T HA 0.149 4.496 4.350 -0.004 0.000 0.241 178 T C 2.212 176.872 174.700 -0.067 0.000 0.988 178 T CA -0.260 61.807 62.100 -0.054 0.000 1.117 178 T CB -0.462 68.392 68.868 -0.022 0.000 0.978 178 T HN 0.023 nan 8.240 nan 0.000 0.454 179 L N 1.028 122.191 121.223 -0.099 0.000 2.131 179 L HA 0.101 4.439 4.340 -0.004 0.000 0.210 179 L C 2.136 179.071 176.870 0.109 0.000 1.092 179 L CA 1.421 56.239 54.840 -0.036 0.000 0.759 179 L CB -0.492 41.399 42.059 -0.280 0.000 0.903 179 L HN 0.380 nan 8.230 nan 0.000 0.435 180 E N -0.315 119.910 120.200 0.041 0.000 2.451 180 E HA 0.097 4.445 4.350 -0.004 0.000 0.194 180 E C 0.314 176.995 176.600 0.134 0.000 1.027 180 E CA -0.180 56.296 56.400 0.127 0.000 0.914 180 E CB 0.498 30.223 29.700 0.041 0.000 1.054 180 E HN 0.197 nan 8.360 nan 0.000 0.461 181 R N 1.511 122.093 120.500 0.138 0.000 2.265 181 R HA 0.470 4.808 4.340 -0.004 0.000 0.328 181 R C -1.053 175.394 176.300 0.246 0.000 0.969 181 R CA -0.300 55.883 56.100 0.139 0.000 0.832 181 R CB 1.042 31.390 30.300 0.079 0.000 1.139 181 R HN -0.015 nan 8.270 nan 0.000 0.457 182 A N 4.424 127.391 122.820 0.245 0.000 2.276 182 A HA 0.268 4.585 4.320 -0.004 0.000 0.300 182 A C -0.907 176.871 177.584 0.323 0.000 1.235 182 A CA -0.638 51.600 52.037 0.334 0.000 0.867 182 A CB 0.570 19.709 19.000 0.233 0.000 1.137 182 A HN 0.725 nan 8.150 nan 0.000 0.527 183 D N 4.857 125.498 120.400 0.403 0.000 2.280 183 D HA 0.392 5.030 4.640 -0.004 0.000 0.236 183 D C -2.438 174.017 176.300 0.259 0.000 1.082 183 D CA -1.044 53.127 54.000 0.285 0.000 0.834 183 D CB 1.630 42.576 40.800 0.243 0.000 1.100 183 D HN 0.326 nan 8.370 nan 0.000 0.486 184 P HA 0.234 nan 4.420 nan 0.000 0.274 184 P C -2.705 174.601 177.300 0.010 0.000 1.237 184 P CA -1.489 61.650 63.100 0.065 0.000 0.793 184 P CB 0.023 31.783 31.700 0.099 0.000 0.977 185 P HA 0.192 nan 4.420 nan 0.000 0.271 185 P C -0.463 176.892 177.300 0.092 0.000 1.216 185 P CA 0.101 63.221 63.100 0.033 0.000 0.776 185 P CB 0.311 31.913 31.700 -0.164 0.000 0.881 186 K N 1.571 122.067 120.400 0.161 0.000 2.248 186 K HA 0.425 4.743 4.320 -0.004 0.000 0.281 186 K C 0.376 177.100 176.600 0.208 0.000 1.054 186 K CA -0.362 56.014 56.287 0.148 0.000 0.903 186 K CB 0.514 33.094 32.500 0.134 0.000 1.077 186 K HN 0.497 nan 8.250 nan 0.000 0.474 187 T N 0.037 114.702 114.554 0.186 0.000 2.908 187 T HA 0.519 4.867 4.350 -0.004 0.000 0.290 187 T C -0.541 174.345 174.700 0.310 0.000 1.034 187 T CA -0.895 61.340 62.100 0.224 0.000 1.010 187 T CB 1.572 70.504 68.868 0.106 0.000 1.068 187 T HN 0.823 nan 8.240 nan 0.000 0.481 188 H N -1.203 117.986 119.070 0.199 0.000 2.967 188 H HA 0.610 5.164 4.556 -0.004 0.000 0.318 188 H C -2.230 173.292 175.328 0.322 0.000 1.375 188 H CA -0.951 55.213 56.048 0.194 0.000 1.132 188 H CB 0.979 30.811 29.762 0.118 0.000 1.848 188 H HN 0.592 nan 8.280 nan 0.000 0.524 189 V N 1.934 122.039 119.914 0.318 0.000 2.540 189 V HA 0.449 4.566 4.120 -0.004 0.000 0.302 189 V C 0.318 176.696 176.094 0.475 0.000 1.035 189 V CA -0.215 62.317 62.300 0.386 0.000 0.873 189 V CB 1.507 33.620 31.823 0.483 0.000 0.992 189 V HN 1.041 nan 8.190 nan 0.000 0.428 190 T N 0.378 115.144 114.554 0.354 0.000 2.940 190 T HA 0.598 4.945 4.350 -0.004 0.000 0.288 190 T C -0.753 173.772 174.700 -0.291 0.000 1.033 190 T CA -0.645 61.535 62.100 0.134 0.000 1.033 190 T CB 1.988 70.936 68.868 0.132 0.000 1.079 190 T HN 0.752 nan 8.240 nan 0.000 0.496 191 H N 1.079 119.620 119.070 -0.883 0.000 2.744 191 H HA 0.305 4.859 4.556 -0.003 0.000 0.339 191 H C -1.295 173.497 175.328 -0.894 0.000 1.004 191 H CA -0.588 54.807 56.048 -1.088 0.000 1.257 191 H CB 1.125 29.660 29.762 -2.045 0.000 1.552 191 H HN 0.864 nan 8.280 nan 0.000 0.522 192 H N 5.229 123.920 119.070 -0.631 0.000 2.970 192 H HA 0.230 4.784 4.556 -0.002 0.000 0.315 192 H C -2.768 172.301 175.328 -0.431 0.000 0.992 192 H CA -1.919 53.907 56.048 -0.370 0.000 1.363 192 H CB 1.816 31.435 29.762 -0.237 0.000 1.532 192 H HN 0.405 nan 8.280 nan 0.000 0.514 193 P HA 0.014 nan 4.420 nan 0.000 0.265 193 P C 0.632 177.861 177.300 -0.119 0.000 1.187 193 P CA 0.314 63.320 63.100 -0.157 0.000 0.766 193 P CB 1.183 32.853 31.700 -0.049 0.000 0.820 194 I N 0.193 120.687 120.570 -0.126 0.000 3.790 194 I HA 0.043 4.211 4.170 -0.004 0.000 0.305 194 I C 1.002 177.071 176.117 -0.080 0.000 1.253 194 I CA 0.620 61.859 61.300 -0.101 0.000 1.355 194 I CB 0.271 38.206 38.000 -0.109 0.000 1.137 194 I HN 0.433 nan 8.210 nan 0.000 0.435 195 S N -1.563 114.085 115.700 -0.086 0.000 2.703 195 S HA 0.225 4.693 4.470 -0.004 0.000 0.273 195 S C -0.315 174.203 174.600 -0.136 0.000 1.178 195 S CA -0.695 57.449 58.200 -0.092 0.000 0.838 195 S CB 1.024 64.182 63.200 -0.070 0.000 1.178 195 S HN -0.080 nan 8.310 nan 0.000 0.494 196 D N 0.320 120.576 120.400 -0.240 0.000 2.263 196 D HA 0.042 4.680 4.640 -0.004 0.000 0.208 196 D C 0.830 176.867 176.300 -0.440 0.000 0.971 196 D CA 1.570 55.325 54.000 -0.409 0.000 0.867 196 D CB -0.251 40.142 40.800 -0.678 0.000 0.929 196 D HN 0.735 nan 8.370 nan 0.000 0.492 197 H N -1.332 117.730 119.070 -0.014 0.000 3.078 197 H HA 0.247 4.801 4.556 -0.004 0.000 0.263 197 H C -0.096 175.215 175.328 -0.027 0.000 1.177 197 H CA -0.316 55.725 56.048 -0.011 0.000 1.128 197 H CB 0.873 30.631 29.762 -0.006 0.000 1.623 197 H HN 0.115 nan 8.280 nan 0.000 0.592 198 E N 0.375 120.588 120.200 0.020 0.000 2.392 198 E HA 0.777 5.125 4.350 -0.004 0.000 0.279 198 E C -1.572 174.953 176.600 -0.125 0.000 0.964 198 E CA -1.495 54.878 56.400 -0.045 0.000 0.777 198 E CB 2.306 31.977 29.700 -0.048 0.000 1.249 198 E HN 0.066 nan 8.360 nan 0.000 0.449 199 A N 1.151 123.842 122.820 -0.215 0.000 2.556 199 A HA 0.684 5.002 4.320 -0.004 0.000 0.294 199 A C -0.888 176.438 177.584 -0.430 0.000 1.091 199 A CA -0.770 51.041 52.037 -0.376 0.000 0.704 199 A CB 2.122 20.757 19.000 -0.608 0.000 1.300 199 A HN 0.484 nan 8.150 nan 0.000 0.406 200 T N 1.945 116.242 114.554 -0.429 0.000 2.767 200 T HA 0.523 4.870 4.350 -0.004 0.000 0.288 200 T C -0.339 174.116 174.700 -0.409 0.000 0.963 200 T CA 0.029 61.917 62.100 -0.354 0.000 1.019 200 T CB 0.131 68.861 68.868 -0.229 0.000 0.923 200 T HN 0.401 nan 8.240 nan 0.000 0.468 201 L N 3.973 124.905 121.223 -0.486 0.000 2.272 201 L HA 0.575 4.913 4.340 -0.004 0.000 0.289 201 L C 0.423 177.193 176.870 -0.166 0.000 1.032 201 L CA -0.680 53.911 54.840 -0.415 0.000 0.810 201 L CB 1.170 42.800 42.059 -0.714 0.000 1.205 201 L HN 0.427 nan 8.230 nan 0.000 0.422 202 R N 2.998 123.565 120.500 0.113 0.000 2.480 202 R HA 0.433 4.770 4.340 -0.004 0.000 0.306 202 R C -1.369 175.110 176.300 0.298 0.000 0.958 202 R CA -0.457 55.732 56.100 0.148 0.000 0.861 202 R CB 1.725 31.945 30.300 -0.133 0.000 1.171 202 R HN 0.687 nan 8.270 nan 0.000 0.445 203 c N 6.537 125.331 118.600 0.324 0.000 2.273 203 c HA 0.561 5.129 4.570 -0.004 0.000 0.328 203 c C -1.005 173.088 174.090 0.005 0.000 1.275 203 c CA -0.609 55.797 56.329 0.128 0.000 1.704 203 c CB -0.584 41.798 42.510 -0.213 0.000 2.326 203 c HN 0.880 nan 8.230 nan 0.000 0.517 204 W N 4.258 125.519 121.300 -0.065 0.000 2.496 204 W HA 0.625 5.283 4.660 -0.003 0.000 0.327 204 W C -0.018 176.542 176.519 0.068 0.000 1.086 204 W CA -0.364 56.983 57.345 0.003 0.000 1.222 204 W CB 1.451 30.764 29.460 -0.246 0.000 1.304 204 W HN 0.901 nan 8.180 nan 0.000 0.547 205 A N 4.412 127.473 122.820 0.402 0.000 2.353 205 A HA 0.878 5.196 4.320 -0.004 0.000 0.299 205 A C -1.468 176.463 177.584 0.579 0.000 1.089 205 A CA -0.586 51.649 52.037 0.331 0.000 0.736 205 A CB 0.607 19.626 19.000 0.031 0.000 1.195 205 A HN 0.672 nan 8.150 nan 0.000 0.447 206 L N 1.240 122.768 121.223 0.509 0.000 2.371 206 L HA 0.746 5.084 4.340 -0.004 0.000 0.262 206 L C 1.120 178.192 176.870 0.337 0.000 1.006 206 L CA -0.295 54.799 54.840 0.424 0.000 0.818 206 L CB 2.193 44.446 42.059 0.324 0.000 1.354 206 L HN 1.301 nan 8.230 nan 0.000 0.415 207 G N 1.452 110.349 108.800 0.163 0.000 2.160 207 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.251 207 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.251 207 G C -0.278 174.712 174.900 0.149 0.000 1.008 207 G CA 0.552 45.713 45.100 0.102 0.000 0.724 207 G HN 0.556 nan 8.290 nan 0.000 0.514 208 F N -1.225 118.790 119.950 0.108 0.000 2.399 208 F HA 0.865 5.389 4.527 -0.005 0.000 0.328 208 F C -0.227 175.778 175.800 0.342 0.000 1.084 208 F CA -2.723 55.310 58.000 0.055 0.000 1.053 208 F CB 1.135 39.939 39.000 -0.326 0.000 1.209 208 F HN 0.186 nan 8.300 nan 0.000 0.502 209 Y N 3.057 123.623 120.300 0.443 0.000 2.482 209 Y HA 0.504 5.052 4.550 -0.004 0.000 0.334 209 Y C -2.951 173.267 175.900 0.529 0.000 1.091 209 Y CA -2.467 55.921 58.100 0.479 0.000 1.027 209 Y CB 2.323 40.971 38.460 0.312 0.000 1.306 209 Y HN 0.516 nan 8.280 nan 0.000 0.446 210 P HA 0.237 nan 4.420 nan 0.000 0.297 210 P C -0.066 177.183 177.300 -0.084 0.000 1.303 210 P CA 0.408 63.078 63.100 -0.716 0.000 0.753 210 P CB 0.887 32.210 31.700 -0.629 0.000 1.281 211 A N -1.089 121.453 122.820 -0.463 0.000 1.969 211 A HA -0.120 4.198 4.320 -0.004 0.000 0.218 211 A C 1.152 178.712 177.584 -0.041 0.000 1.169 211 A CA 1.132 52.808 52.037 -0.602 0.000 0.635 211 A CB -1.225 17.039 19.000 -1.226 0.000 0.810 211 A HN 0.580 nan 8.150 nan 0.000 0.445 212 E N -0.008 120.132 120.200 -0.100 0.000 2.493 212 E HA 0.363 4.711 4.350 -0.004 0.000 0.255 212 E C -0.544 176.056 176.600 -0.000 0.000 0.999 212 E CA 0.491 56.844 56.400 -0.078 0.000 0.934 212 E CB -0.070 29.540 29.700 -0.149 0.000 0.940 212 E HN 0.416 nan 8.360 nan 0.000 0.473 213 I N 2.940 123.500 120.570 -0.017 0.000 2.984 213 I HA 0.326 4.493 4.170 -0.004 0.000 0.303 213 I C -1.330 174.736 176.117 -0.085 0.000 1.381 213 I CA -0.457 60.804 61.300 -0.065 0.000 0.988 213 I CB 2.308 40.148 38.000 -0.267 0.000 1.307 213 I HN 0.441 nan 8.210 nan 0.000 0.460 214 T N 6.540 121.038 114.554 -0.092 0.000 2.809 214 T HA 0.577 4.924 4.350 -0.004 0.000 0.284 214 T C -0.784 173.865 174.700 -0.085 0.000 0.992 214 T CA -0.408 61.647 62.100 -0.075 0.000 0.957 214 T CB 1.125 69.959 68.868 -0.057 0.000 0.942 214 T HN 0.265 nan 8.240 nan 0.000 0.439 215 L N 4.043 125.218 121.223 -0.081 0.000 2.376 215 L HA 0.683 5.021 4.340 -0.004 0.000 0.275 215 L C 0.126 176.952 176.870 -0.073 0.000 0.987 215 L CA -0.688 54.093 54.840 -0.098 0.000 0.828 215 L CB 1.939 43.938 42.059 -0.100 0.000 1.249 215 L HN 0.799 nan 8.230 nan 0.000 0.409 216 T N -2.101 112.399 114.554 -0.089 0.000 2.896 216 T HA 0.558 4.906 4.350 -0.004 0.000 0.297 216 T C -1.273 173.393 174.700 -0.057 0.000 1.108 216 T CA -0.763 61.326 62.100 -0.019 0.000 1.004 216 T CB 1.607 70.479 68.868 0.008 0.000 1.159 216 T HN 0.355 nan 8.240 nan 0.000 0.499 217 W N 0.870 122.253 121.300 0.138 0.000 2.520 217 W HA 0.568 5.225 4.660 -0.005 0.000 0.323 217 W C 0.120 176.746 176.519 0.179 0.000 1.062 217 W CA -0.611 56.853 57.345 0.199 0.000 1.215 217 W CB 1.844 31.421 29.460 0.195 0.000 1.340 217 W HN 0.593 nan 8.180 nan 0.000 0.516 218 Q N 2.896 123.010 119.800 0.523 0.000 2.337 218 Q HA 0.449 4.787 4.340 -0.004 0.000 0.266 218 Q C -0.574 175.560 176.000 0.223 0.000 1.023 218 Q CA -1.191 54.788 55.803 0.292 0.000 0.829 218 Q CB 2.798 31.657 28.738 0.201 0.000 1.306 218 Q HN 0.378 nan 8.270 nan 0.000 0.449 219 R N 2.405 122.906 120.500 0.002 0.000 2.343 219 R HA 0.130 4.468 4.340 -0.004 0.000 0.320 219 R C -0.992 175.209 176.300 -0.164 0.000 0.956 219 R CA -0.156 55.750 56.100 -0.322 0.000 0.836 219 R CB 0.594 30.604 30.300 -0.484 0.000 1.151 219 R HN 0.638 nan 8.270 nan 0.000 0.450 220 D N 3.748 124.064 120.400 -0.140 0.000 2.751 220 D HA -0.193 4.444 4.640 -0.004 0.000 0.233 220 D C 0.801 177.092 176.300 -0.016 0.000 1.149 220 D CA 1.823 55.788 54.000 -0.059 0.000 0.682 220 D CB -1.154 39.606 40.800 -0.066 0.000 1.068 220 D HN 1.072 nan 8.370 nan 0.000 0.429 221 G N -0.236 108.575 108.800 0.018 0.000 2.205 221 G HA2 -0.374 3.584 3.960 -0.004 0.000 0.261 221 G HA3 -0.374 3.584 3.960 -0.004 0.000 0.261 221 G C 0.111 175.007 174.900 -0.007 0.000 0.980 221 G CA 0.616 45.730 45.100 0.023 0.000 0.632 221 G HN 0.653 nan 8.290 nan 0.000 0.533 222 E N 1.057 121.253 120.200 -0.006 0.000 2.197 222 E HA 0.349 4.696 4.350 -0.004 0.000 0.281 222 E C -0.596 176.013 176.600 0.016 0.000 0.995 222 E CA -0.789 55.606 56.400 -0.007 0.000 0.808 222 E CB 0.477 30.172 29.700 -0.009 0.000 1.093 222 E HN 0.235 nan 8.360 nan 0.000 0.394 223 D N 3.210 123.614 120.400 0.007 0.000 2.493 223 D HA -0.047 4.591 4.640 -0.004 0.000 0.240 223 D C -0.193 176.149 176.300 0.071 0.000 1.142 223 D CA 0.541 54.562 54.000 0.035 0.000 0.872 223 D CB 0.910 41.714 40.800 0.007 0.000 1.173 223 D HN 0.416 nan 8.370 nan 0.000 0.467 224 Q N 2.192 122.070 119.800 0.130 0.000 2.526 224 Q HA 0.076 4.414 4.340 -0.004 0.000 0.353 224 Q C 1.192 177.264 176.000 0.120 0.000 0.977 224 Q CA -0.118 55.770 55.803 0.141 0.000 1.027 224 Q CB 0.359 29.232 28.738 0.224 0.000 1.272 224 Q HN 0.460 nan 8.270 nan 0.000 0.420 225 T N 0.389 114.992 114.554 0.080 0.000 2.570 225 T HA -0.215 4.133 4.350 -0.004 0.000 0.266 225 T C 1.647 176.380 174.700 0.055 0.000 1.071 225 T CA 1.286 63.422 62.100 0.061 0.000 1.172 225 T CB 0.132 69.021 68.868 0.035 0.000 0.864 225 T HN 0.299 nan 8.240 nan 0.000 0.421 226 Q N 0.817 120.643 119.800 0.044 0.000 2.226 226 Q HA -0.078 4.259 4.340 -0.004 0.000 0.204 226 Q C 1.385 177.408 176.000 0.038 0.000 0.975 226 Q CA 1.069 56.892 55.803 0.034 0.000 0.866 226 Q CB -0.259 28.494 28.738 0.026 0.000 0.915 226 Q HN 0.576 nan 8.270 nan 0.000 0.440 227 D N -0.141 120.291 120.400 0.053 0.000 2.349 227 D HA 0.045 4.683 4.640 -0.004 0.000 0.214 227 D C -0.203 176.130 176.300 0.054 0.000 1.063 227 D CA 0.200 54.228 54.000 0.046 0.000 0.847 227 D CB 0.562 41.394 40.800 0.053 0.000 0.933 227 D HN -0.003 nan 8.370 nan 0.000 0.513 228 T N 0.967 115.574 114.554 0.088 0.000 2.767 228 T HA 0.154 4.502 4.350 -0.004 0.000 0.288 228 T C 0.126 174.886 174.700 0.100 0.000 0.963 228 T CA -0.484 61.695 62.100 0.131 0.000 1.019 228 T CB 2.086 71.080 68.868 0.209 0.000 0.923 228 T HN -0.030 nan 8.240 nan 0.000 0.468 229 E N 4.306 124.578 120.200 0.120 0.000 2.089 229 E HA 0.312 4.660 4.350 -0.004 0.000 0.284 229 E C -0.985 175.667 176.600 0.087 0.000 1.023 229 E CA -0.415 56.048 56.400 0.106 0.000 0.819 229 E CB 0.369 30.165 29.700 0.160 0.000 1.076 229 E HN 0.524 nan 8.360 nan 0.000 0.396 230 L N 5.685 126.879 121.223 -0.048 0.000 2.296 230 L HA 0.351 4.689 4.340 -0.004 0.000 0.286 230 L C -0.073 176.576 176.870 -0.367 0.000 1.023 230 L CA -1.077 53.660 54.840 -0.172 0.000 0.812 230 L CB 1.666 43.670 42.059 -0.092 0.000 1.223 230 L HN 0.450 nan 8.230 nan 0.000 0.421 231 V N 0.247 119.737 119.914 -0.706 0.000 2.785 231 V HA 0.358 4.476 4.120 -0.004 0.000 0.300 231 V C 0.221 176.088 176.094 -0.378 0.000 1.062 231 V CA -0.838 61.061 62.300 -0.669 0.000 1.029 231 V CB 1.434 32.589 31.823 -1.113 0.000 1.024 231 V HN 0.858 nan 8.190 nan 0.000 0.477 232 E N 2.030 122.083 120.200 -0.246 0.000 2.452 232 E HA 0.071 4.418 4.350 -0.004 0.000 0.261 232 E C -0.044 176.492 176.600 -0.106 0.000 0.987 232 E CA -0.210 56.106 56.400 -0.141 0.000 0.926 232 E CB 0.521 30.163 29.700 -0.096 0.000 0.934 232 E HN 0.900 nan 8.360 nan 0.000 0.452 233 T N 5.131 119.659 114.554 -0.043 0.000 2.934 233 T HA 0.073 4.421 4.350 -0.004 0.000 0.306 233 T C 0.063 174.811 174.700 0.080 0.000 1.042 233 T CA 0.221 62.349 62.100 0.046 0.000 1.145 233 T CB 0.151 69.049 68.868 0.050 0.000 0.982 233 T HN 0.469 nan 8.240 nan 0.000 0.544 234 R N 2.796 123.390 120.500 0.156 0.000 2.673 234 R HA 0.563 4.900 4.340 -0.004 0.000 0.281 234 R C -3.337 173.083 176.300 0.200 0.000 0.991 234 R CA -2.427 53.767 56.100 0.156 0.000 0.896 234 R CB 1.613 31.959 30.300 0.077 0.000 1.201 234 R HN 0.277 nan 8.270 nan 0.000 0.457 235 P HA 0.119 nan 4.420 nan 0.000 0.280 235 P C -0.029 177.174 177.300 -0.161 0.000 1.244 235 P CA -0.243 62.744 63.100 -0.188 0.000 0.784 235 P CB 1.770 33.380 31.700 -0.151 0.000 0.913 236 A N 3.167 125.838 122.820 -0.248 0.000 1.970 236 A HA 0.270 4.588 4.320 -0.004 0.000 0.216 236 A C 1.657 179.177 177.584 -0.107 0.000 1.170 236 A CA 1.578 53.539 52.037 -0.126 0.000 0.645 236 A CB -1.279 17.650 19.000 -0.119 0.000 0.816 236 A HN 0.693 nan 8.150 nan 0.000 0.447 237 G N -0.327 108.380 108.800 -0.155 0.000 2.184 237 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.206 237 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.206 237 G C 0.093 174.933 174.900 -0.100 0.000 0.995 237 G CA 0.683 45.719 45.100 -0.107 0.000 0.651 237 G HN 0.837 nan 8.290 nan 0.000 0.511 238 D N -0.317 120.013 120.400 -0.118 0.000 2.593 238 D HA 0.345 4.983 4.640 -0.004 0.000 0.241 238 D C 1.220 177.455 176.300 -0.108 0.000 1.257 238 D CA 0.275 54.221 54.000 -0.091 0.000 0.828 238 D CB -0.183 40.578 40.800 -0.065 0.000 1.049 238 D HN 1.089 nan 8.370 nan 0.000 0.490 239 R N -1.326 119.083 120.500 -0.151 0.000 3.415 239 R HA -0.231 4.107 4.340 -0.004 0.000 0.433 239 R C -0.416 175.754 176.300 -0.217 0.000 0.524 239 R CA 1.731 57.746 56.100 -0.142 0.000 1.484 239 R CB -2.929 27.311 30.300 -0.101 0.000 2.053 239 R HN 0.329 nan 8.270 nan 0.000 0.346 240 T N -1.429 112.970 114.554 -0.257 0.000 2.847 240 T HA 0.698 5.046 4.350 -0.004 0.000 0.279 240 T C 0.063 174.365 174.700 -0.664 0.000 0.984 240 T CA -0.410 61.538 62.100 -0.254 0.000 0.988 240 T CB 0.950 69.759 68.868 -0.099 0.000 1.040 240 T HN 0.207 nan 8.240 nan 0.000 0.528 241 F N -0.389 119.288 119.950 -0.454 0.000 2.611 241 F HA 0.589 5.113 4.527 -0.005 0.000 0.324 241 F C 0.361 175.660 175.800 -0.835 0.000 1.061 241 F CA -1.043 56.580 58.000 -0.629 0.000 0.954 241 F CB 2.357 40.922 39.000 -0.726 0.000 1.301 241 F HN 0.567 nan 8.300 nan 0.000 0.482 242 Q N 1.000 120.729 119.800 -0.118 0.000 2.423 242 Q HA 0.642 4.979 4.340 -0.004 0.000 0.278 242 Q C -1.435 174.787 176.000 0.370 0.000 1.097 242 Q CA -1.289 54.648 55.803 0.223 0.000 0.809 242 Q CB 3.726 32.618 28.738 0.257 0.000 1.391 242 Q HN 0.514 nan 8.270 nan 0.000 0.428 243 K N 1.456 122.132 120.400 0.461 0.000 2.551 243 K HA 0.525 4.843 4.320 -0.004 0.000 0.269 243 K C -1.940 174.736 176.600 0.127 0.000 0.949 243 K CA -0.631 55.770 56.287 0.188 0.000 0.849 243 K CB 1.982 34.602 32.500 0.199 0.000 1.411 243 K HN 0.752 nan 8.250 nan 0.000 0.432 244 W N 0.873 122.089 121.300 -0.140 0.000 3.031 244 W HA 0.823 5.479 4.660 -0.006 0.000 0.337 244 W C -1.902 174.507 176.519 -0.184 0.000 1.187 244 W CA -1.131 56.025 57.345 -0.316 0.000 1.166 244 W CB 1.340 30.279 29.460 -0.867 0.000 1.437 244 W HN 0.674 nan 8.180 nan 0.000 0.551 245 A N 1.383 124.416 122.820 0.356 0.000 2.374 245 A HA 0.862 5.179 4.320 -0.004 0.000 0.305 245 A C -1.346 176.619 177.584 0.634 0.000 1.053 245 A CA -0.536 51.745 52.037 0.407 0.000 0.726 245 A CB 1.303 20.441 19.000 0.230 0.000 1.229 245 A HN 1.256 nan 8.150 nan 0.000 0.431 246 A N 1.216 124.343 122.820 0.513 0.000 2.401 246 A HA 0.874 5.192 4.320 -0.004 0.000 0.310 246 A C -0.402 177.156 177.584 -0.043 0.000 1.075 246 A CA -0.192 51.971 52.037 0.210 0.000 0.746 246 A CB 1.468 20.495 19.000 0.045 0.000 1.277 246 A HN 2.211 nan 8.150 nan 0.000 0.425 247 V N -0.698 118.948 119.914 -0.446 0.000 2.876 247 V HA 0.813 4.931 4.120 -0.004 0.000 0.312 247 V C -0.590 175.213 176.094 -0.486 0.000 1.085 247 V CA -0.852 61.166 62.300 -0.470 0.000 0.945 247 V CB 1.340 32.757 31.823 -0.677 0.000 1.017 247 V HN 0.686 nan 8.190 nan 0.000 0.428 248 V N 4.164 123.877 119.914 -0.335 0.000 2.407 248 V HA 0.658 4.776 4.120 -0.004 0.000 0.278 248 V C 0.238 176.127 176.094 -0.340 0.000 1.037 248 V CA -0.013 62.104 62.300 -0.304 0.000 0.900 248 V CB 1.260 32.976 31.823 -0.178 0.000 0.983 248 V HN 1.144 nan 8.190 nan 0.000 0.459 249 V N 3.855 123.532 119.914 -0.395 0.000 2.823 249 V HA 0.746 4.864 4.120 -0.004 0.000 0.312 249 V C -2.865 173.138 176.094 -0.151 0.000 1.072 249 V CA -2.966 59.111 62.300 -0.371 0.000 0.937 249 V CB 2.096 33.482 31.823 -0.730 0.000 1.013 249 V HN 0.642 nan 8.190 nan 0.000 0.430 250 P HA 0.218 nan 4.420 nan 0.000 0.268 250 P C -0.002 177.325 177.300 0.045 0.000 1.204 250 P CA 0.361 63.477 63.100 0.027 0.000 0.768 250 P CB 0.521 32.257 31.700 0.060 0.000 0.842 251 S N 2.278 118.017 115.700 0.065 0.000 2.546 251 S HA 0.293 4.761 4.470 -0.004 0.000 0.290 251 S C 1.605 176.267 174.600 0.103 0.000 1.290 251 S CA 1.291 59.547 58.200 0.093 0.000 1.069 251 S CB -0.641 62.630 63.200 0.118 0.000 0.846 251 S HN 0.895 nan 8.310 nan 0.000 0.495 252 G N 3.222 112.091 108.800 0.115 0.000 2.241 252 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.244 252 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.244 252 G C 0.324 175.298 174.900 0.123 0.000 0.998 252 G CA 0.225 45.391 45.100 0.110 0.000 0.621 252 G HN 0.677 nan 8.290 nan 0.000 0.519 253 E N 0.266 120.552 120.200 0.142 0.000 2.465 253 E HA 0.253 4.601 4.350 -0.004 0.000 0.195 253 E C 1.592 178.363 176.600 0.284 0.000 1.028 253 E CA 0.098 56.610 56.400 0.185 0.000 0.899 253 E CB 0.159 29.977 29.700 0.197 0.000 1.032 253 E HN 0.556 nan 8.360 nan 0.000 0.468 254 E N 0.916 121.265 120.200 0.249 0.000 2.118 254 E HA -0.206 4.141 4.350 -0.004 0.000 0.195 254 E C 1.667 178.494 176.600 0.378 0.000 0.992 254 E CA 0.946 57.527 56.400 0.303 0.000 0.804 254 E CB 0.056 29.950 29.700 0.323 0.000 0.741 254 E HN 0.100 nan 8.360 nan 0.000 0.458 255 Q N 0.047 120.014 119.800 0.279 0.000 2.437 255 Q HA -0.041 4.297 4.340 -0.004 0.000 0.210 255 Q C 1.567 177.682 176.000 0.190 0.000 0.972 255 Q CA 0.806 56.741 55.803 0.221 0.000 0.903 255 Q CB -0.035 28.788 28.738 0.142 0.000 0.967 255 Q HN 0.323 nan 8.270 nan 0.000 0.486 256 R N -0.954 119.654 120.500 0.181 0.000 2.236 256 R HA 0.008 4.346 4.340 -0.004 0.000 0.208 256 R C -0.034 176.231 176.300 -0.057 0.000 1.036 256 R CA 0.288 56.394 56.100 0.010 0.000 1.001 256 R CB 0.234 30.463 30.300 -0.119 0.000 0.896 256 R HN 0.151 nan 8.270 nan 0.000 0.464 257 Y N 0.440 120.849 120.300 0.181 0.000 2.342 257 Y HA 0.218 4.766 4.550 -0.004 0.000 0.334 257 Y C 0.501 176.673 175.900 0.453 0.000 1.067 257 Y CA -0.655 57.615 58.100 0.284 0.000 1.128 257 Y CB 1.823 40.357 38.460 0.123 0.000 1.200 257 Y HN -0.121 nan 8.280 nan 0.000 0.464 258 T N -0.658 114.282 114.554 0.642 0.000 2.876 258 T HA 0.450 4.798 4.350 -0.004 0.000 0.289 258 T C -0.941 173.831 174.700 0.121 0.000 1.014 258 T CA -0.855 61.462 62.100 0.362 0.000 0.986 258 T CB 1.095 70.048 68.868 0.141 0.000 1.021 258 T HN 0.762 nan 8.240 nan 0.000 0.458 259 c N 4.082 122.407 118.600 -0.457 0.000 2.350 259 c HA 0.586 5.154 4.570 -0.004 0.000 0.348 259 c C -0.318 173.433 174.090 -0.566 0.000 1.260 259 c CA -0.318 55.500 56.329 -0.851 0.000 1.966 259 c CB -0.790 41.013 42.510 -1.180 0.000 2.380 259 c HN 0.992 nan 8.230 nan 0.000 0.535 260 H N 4.207 123.098 119.070 -0.298 0.000 2.547 260 H HA 0.531 5.085 4.556 -0.004 0.000 0.342 260 H C -0.899 174.334 175.328 -0.158 0.000 1.048 260 H CA -0.405 55.546 56.048 -0.162 0.000 1.204 260 H CB 1.815 31.520 29.762 -0.096 0.000 1.493 260 H HN 0.493 nan 8.280 nan 0.000 0.511 261 V N 4.226 124.116 119.914 -0.040 0.000 2.487 261 V HA 0.225 4.343 4.120 -0.004 0.000 0.298 261 V C -0.208 175.870 176.094 -0.027 0.000 1.028 261 V CA -0.829 61.433 62.300 -0.064 0.000 0.860 261 V CB 1.841 33.609 31.823 -0.091 0.000 0.991 261 V HN 0.754 nan 8.190 nan 0.000 0.427 262 Q N 4.078 123.859 119.800 -0.032 0.000 2.356 262 Q HA 0.708 5.046 4.340 -0.004 0.000 0.270 262 Q C -1.405 174.604 176.000 0.014 0.000 1.058 262 Q CA -0.795 55.003 55.803 -0.009 0.000 0.802 262 Q CB 3.015 31.743 28.738 -0.017 0.000 1.303 262 Q HN 0.866 nan 8.270 nan 0.000 0.444 263 H N 1.277 120.297 119.070 -0.084 0.000 3.112 263 H HA 0.039 4.593 4.556 -0.004 0.000 0.347 263 H C -0.375 174.935 175.328 -0.029 0.000 1.188 263 H CA -0.195 55.803 56.048 -0.084 0.000 1.240 263 H CB 2.412 32.095 29.762 -0.131 0.000 1.920 263 H HN 1.050 nan 8.280 nan 0.000 0.535 264 E N 2.493 122.437 120.200 -0.428 0.000 2.187 264 E HA -0.138 4.209 4.350 -0.004 0.000 0.199 264 E C 1.436 178.065 176.600 0.049 0.000 1.004 264 E CA 1.671 57.957 56.400 -0.190 0.000 0.813 264 E CB -0.228 29.310 29.700 -0.270 0.000 0.736 264 E HN 0.757 nan 8.360 nan 0.000 0.468 265 G N 0.374 109.369 108.800 0.326 0.000 2.650 265 G HA2 0.007 3.965 3.960 -0.004 0.000 0.214 265 G HA3 0.007 3.965 3.960 -0.004 0.000 0.214 265 G C 0.575 175.592 174.900 0.195 0.000 1.136 265 G CA -0.184 45.103 45.100 0.312 0.000 0.789 265 G HN 0.083 nan 8.290 nan 0.000 0.536 266 L N 0.750 122.075 121.223 0.170 0.000 2.305 266 L HA 0.253 4.591 4.340 -0.004 0.000 0.281 266 L C -0.972 175.937 176.870 0.065 0.000 1.085 266 L CA -1.767 53.132 54.840 0.098 0.000 0.813 266 L CB 1.753 43.859 42.059 0.079 0.000 1.157 266 L HN -0.057 nan 8.230 nan 0.000 0.436 267 P HA -0.159 nan 4.420 nan 0.000 0.214 267 P C -0.695 176.622 177.300 0.029 0.000 1.169 267 P CA 1.456 64.578 63.100 0.037 0.000 0.908 267 P CB 0.135 31.854 31.700 0.032 0.000 0.791 268 K N -2.176 118.240 120.400 0.027 0.000 2.426 268 K HA 0.586 4.903 4.320 -0.004 0.000 0.251 268 K C -3.086 173.526 176.600 0.021 0.000 0.941 268 K CA -2.528 53.771 56.287 0.021 0.000 0.808 268 K CB 1.106 33.617 32.500 0.017 0.000 1.265 268 K HN -0.284 nan 8.250 nan 0.000 0.432 269 P HA 0.008 nan 4.420 nan 0.000 0.266 269 P C -0.917 176.389 177.300 0.010 0.000 1.193 269 P CA -0.015 63.097 63.100 0.019 0.000 0.770 269 P CB 0.389 32.106 31.700 0.028 0.000 0.836 270 L N 1.622 122.840 121.223 -0.007 0.000 2.331 270 L HA 0.511 4.849 4.340 -0.004 0.000 0.275 270 L C 0.404 177.217 176.870 -0.094 0.000 1.022 270 L CA -0.308 54.511 54.840 -0.036 0.000 0.812 270 L CB 1.613 43.649 42.059 -0.037 0.000 1.257 270 L HN 0.247 nan 8.230 nan 0.000 0.435 271 T N 3.090 117.566 114.554 -0.130 0.000 2.809 271 T HA 0.650 4.997 4.350 -0.004 0.000 0.284 271 T C -0.613 173.976 174.700 -0.185 0.000 0.992 271 T CA -0.415 61.520 62.100 -0.275 0.000 0.957 271 T CB 1.180 69.903 68.868 -0.241 0.000 0.942 271 T HN 0.104 nan 8.240 nan 0.000 0.439 272 L N 3.089 124.181 121.223 -0.219 0.000 2.333 272 L HA 0.725 5.063 4.340 -0.004 0.000 0.269 272 L C 0.357 177.223 176.870 -0.007 0.000 1.010 272 L CA -0.660 54.128 54.840 -0.087 0.000 0.818 272 L CB 1.647 43.662 42.059 -0.074 0.000 1.306 272 L HN 0.424 nan 8.230 nan 0.000 0.430 273 R N 0.072 120.634 120.500 0.104 0.000 2.808 273 R HA 0.336 4.674 4.340 -0.004 0.000 0.272 273 R C -1.068 175.416 176.300 0.307 0.000 0.995 273 R CA -0.767 55.474 56.100 0.235 0.000 0.917 273 R CB 2.193 32.590 30.300 0.161 0.000 1.217 273 R HN 0.714 nan 8.270 nan 0.000 0.471 274 W N 0.000 121.428 121.300 0.213 0.000 2.388 274 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 274 W CA 0.000 57.440 57.345 0.159 0.000 1.226 274 W CB 0.000 29.556 29.460 0.161 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535