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 3bhw_1_B DATA FIRST_RESID 4 DATA SEQUENCE PRYKADIGGG SLKLPESRII AGLLLEGVTE DQWRHAIEVE NVLQRRXXXX DATA SEQUENCE XKRQSSLMRN RLETMGPELW QMVRDGSTQV AIQAVFAAAI KHSTLLGDFL DATA SEQUENCE DLVVRDQFRM FRPDLPRKMW DQYLEQCRNR DPLMPVWQDS TANKLADCVY DATA SEQUENCE RILVEVGYIT DSKTYRLKSV RISGEVMSYL RENNEQYVIR CIQVS 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.233 177.300 -0.111 0.000 1.155 4 P CA 0.000 63.064 63.100 -0.060 0.000 0.800 4 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 5 R N 0.135 120.521 120.500 -0.191 0.000 2.075 5 R HA -0.005 4.336 4.340 0.001 0.000 0.232 5 R C -0.254 175.749 176.300 -0.495 0.000 1.126 5 R CA 1.338 57.197 56.100 -0.403 0.000 0.963 5 R CB -0.048 29.894 30.300 -0.598 0.000 0.858 5 R HN 0.468 nan 8.270 nan 0.000 0.435 6 Y N 0.395 120.695 120.300 0.001 0.000 2.377 6 Y HA 0.437 4.987 4.550 0.001 0.000 0.339 6 Y C -0.310 175.672 175.900 0.136 0.000 1.011 6 Y CA -0.741 57.403 58.100 0.072 0.000 1.093 6 Y CB 1.807 40.291 38.460 0.040 0.000 1.201 6 Y HN -0.145 nan 8.280 nan 0.000 0.455 7 K N 0.580 121.209 120.400 0.382 0.000 2.433 7 K HA 0.791 5.111 4.320 0.001 0.000 0.252 7 K C -0.241 176.623 176.600 0.440 0.000 1.015 7 K CA -1.009 55.500 56.287 0.370 0.000 0.860 7 K CB 2.003 34.612 32.500 0.182 0.000 1.359 7 K HN 0.601 nan 8.250 nan 0.000 0.452 8 A N 0.569 123.593 122.820 0.341 0.000 2.345 8 A HA 0.052 4.373 4.320 0.001 0.000 0.225 8 A C 0.552 178.166 177.584 0.050 0.000 1.243 8 A CA 0.257 52.323 52.037 0.049 0.000 0.875 8 A CB -0.297 18.627 19.000 -0.127 0.000 0.929 8 A HN 0.715 nan 8.150 nan 0.000 0.502 9 D N 0.584 121.059 120.400 0.125 0.000 2.126 9 D HA -0.241 4.400 4.640 0.001 0.000 0.190 9 D C 1.675 178.058 176.300 0.138 0.000 1.001 9 D CA 1.542 55.627 54.000 0.141 0.000 0.841 9 D CB -0.405 40.516 40.800 0.201 0.000 0.949 9 D HN 0.530 nan 8.370 nan 0.000 0.446 10 I N 0.689 121.361 120.570 0.169 0.000 2.285 10 I HA -0.299 3.871 4.170 0.001 0.000 0.253 10 I C 1.929 178.085 176.117 0.066 0.000 1.104 10 I CA 1.868 63.257 61.300 0.149 0.000 1.372 10 I CB -0.181 37.925 38.000 0.177 0.000 1.057 10 I HN 0.064 nan 8.210 nan 0.000 0.431 11 G N -0.299 108.508 108.800 0.012 0.000 2.564 11 G HA2 -0.172 3.789 3.960 0.001 0.000 0.216 11 G HA3 -0.172 3.789 3.960 0.001 0.000 0.216 11 G C 1.426 176.318 174.900 -0.014 0.000 1.124 11 G CA 0.570 45.647 45.100 -0.039 0.000 0.764 11 G HN 0.591 nan 8.290 nan 0.000 0.550 12 G N -0.376 108.436 108.800 0.020 0.000 2.448 12 G HA2 0.411 4.371 3.960 0.001 0.000 0.218 12 G HA3 0.411 4.371 3.960 0.001 0.000 0.218 12 G C 0.664 175.575 174.900 0.018 0.000 1.135 12 G CA 0.875 45.989 45.100 0.023 0.000 0.784 12 G HN 0.964 nan 8.290 nan 0.000 0.543 13 G N -1.078 107.735 108.800 0.022 0.000 2.442 13 G HA2 0.497 4.457 3.960 0.001 0.000 0.296 13 G HA3 0.497 4.457 3.960 0.001 0.000 0.296 13 G C -0.189 174.730 174.900 0.031 0.000 1.564 13 G CA 0.256 45.368 45.100 0.020 0.000 0.828 13 G HN 0.693 nan 8.290 nan 0.000 0.571 14 S N -0.248 115.468 115.700 0.026 0.000 2.484 14 S HA 0.415 4.885 4.470 0.001 0.000 0.256 14 S C 1.684 176.313 174.600 0.049 0.000 1.223 14 S CA -0.212 58.012 58.200 0.040 0.000 1.002 14 S CB 0.094 63.309 63.200 0.026 0.000 1.043 14 S HN 0.608 nan 8.310 nan 0.000 0.517 15 L N 0.023 121.277 121.223 0.053 0.000 2.179 15 L HA 0.132 4.472 4.340 0.001 0.000 0.208 15 L C 0.536 177.430 176.870 0.040 0.000 1.096 15 L CA 0.536 55.413 54.840 0.062 0.000 0.779 15 L CB -0.923 41.179 42.059 0.071 0.000 0.922 15 L HN 0.681 nan 8.230 nan 0.000 0.443 16 K N 0.718 121.133 120.400 0.026 0.000 4.040 16 K HA -0.229 4.091 4.320 0.001 0.000 0.279 16 K C 0.930 177.541 176.600 0.018 0.000 0.890 16 K CA 0.062 56.360 56.287 0.017 0.000 0.782 16 K CB -0.998 31.512 32.500 0.017 0.000 1.613 16 K HN 0.124 nan 8.250 nan 0.000 0.440 17 L N 1.872 123.105 121.223 0.017 0.000 1.990 17 L HA -0.129 4.212 4.340 0.001 0.000 0.213 17 L C -0.859 176.020 176.870 0.014 0.000 1.072 17 L CA 1.940 56.791 54.840 0.018 0.000 0.755 17 L CB -0.784 41.283 42.059 0.014 0.000 0.889 17 L HN 0.262 nan 8.230 nan 0.000 0.432 18 P HA -0.151 nan 4.420 nan 0.000 0.217 18 P C 1.332 178.635 177.300 0.006 0.000 1.150 18 P CA 1.567 64.670 63.100 0.006 0.000 0.832 18 P CB -0.064 31.636 31.700 0.001 0.000 0.787 19 E N -0.506 119.698 120.200 0.007 0.000 2.106 19 E HA -0.088 4.263 4.350 0.001 0.000 0.192 19 E C 2.079 178.690 176.600 0.018 0.000 0.984 19 E CA 1.072 57.477 56.400 0.008 0.000 0.806 19 E CB -0.482 29.223 29.700 0.008 0.000 0.750 19 E HN 0.200 nan 8.360 nan 0.000 0.458 20 S N 0.991 116.703 115.700 0.020 0.000 2.370 20 S HA -0.170 4.300 4.470 0.001 0.000 0.226 20 S C 1.849 176.458 174.600 0.014 0.000 1.033 20 S CA 1.033 59.244 58.200 0.019 0.000 1.011 20 S CB -0.189 63.026 63.200 0.024 0.000 0.852 20 S HN 0.235 nan 8.310 nan 0.000 0.457 21 R N 0.589 121.099 120.500 0.017 0.000 2.083 21 R HA -0.053 4.287 4.340 0.001 0.000 0.237 21 R C 2.261 178.569 176.300 0.014 0.000 1.137 21 R CA 1.542 57.653 56.100 0.018 0.000 0.951 21 R CB -0.677 29.633 30.300 0.017 0.000 0.851 21 R HN 0.403 nan 8.270 nan 0.000 0.434 22 I N 0.764 121.340 120.570 0.011 0.000 2.163 22 I HA -0.309 3.862 4.170 0.001 0.000 0.243 22 I C 2.328 178.456 176.117 0.020 0.000 1.085 22 I CA 1.486 62.791 61.300 0.008 0.000 1.347 22 I CB -0.295 37.702 38.000 -0.005 0.000 1.044 22 I HN 0.129 nan 8.210 nan 0.000 0.408 23 I N 0.677 121.268 120.570 0.035 0.000 2.226 23 I HA -0.275 3.895 4.170 0.001 0.000 0.245 23 I C 2.817 178.904 176.117 -0.049 0.000 1.100 23 I CA 1.240 62.581 61.300 0.070 0.000 1.374 23 I CB -0.584 37.488 38.000 0.119 0.000 1.057 23 I HN 0.181 nan 8.210 nan 0.000 0.413 24 A N 1.128 123.906 122.820 -0.071 0.000 1.948 24 A HA -0.197 4.123 4.320 0.001 0.000 0.220 24 A C 2.429 179.991 177.584 -0.038 0.000 1.177 24 A CA 2.178 54.157 52.037 -0.096 0.000 0.636 24 A CB -1.472 17.538 19.000 0.016 0.000 0.815 24 A HN 0.491 nan 8.150 nan 0.000 0.449 25 G N -0.458 108.344 108.800 0.002 0.000 2.402 25 G HA2 -0.096 3.864 3.960 0.001 0.000 0.216 25 G HA3 -0.096 3.864 3.960 0.001 0.000 0.216 25 G C 1.557 176.467 174.900 0.018 0.000 1.162 25 G CA 0.896 46.011 45.100 0.026 0.000 0.777 25 G HN 0.433 nan 8.290 nan 0.000 0.539 26 L N -0.012 121.218 121.223 0.012 0.000 1.989 26 L HA -0.084 4.256 4.340 0.001 0.000 0.211 26 L C 2.953 179.809 176.870 -0.024 0.000 1.071 26 L CA 0.850 55.713 54.840 0.038 0.000 0.749 26 L CB -0.506 41.635 42.059 0.136 0.000 0.890 26 L HN 0.182 nan 8.230 nan 0.000 0.431 27 L N -0.615 120.499 121.223 -0.182 0.000 2.042 27 L HA -0.265 4.076 4.340 0.001 0.000 0.210 27 L C 2.541 179.342 176.870 -0.116 0.000 1.076 27 L CA 1.280 55.859 54.840 -0.435 0.000 0.749 27 L CB -0.452 40.859 42.059 -1.246 0.000 0.893 27 L HN 0.288 nan 8.230 nan 0.000 0.432 28 L N -0.671 120.595 121.223 0.072 0.000 2.093 28 L HA -0.190 4.151 4.340 0.001 0.000 0.208 28 L C 2.489 179.451 176.870 0.153 0.000 1.085 28 L CA 1.167 56.156 54.840 0.248 0.000 0.755 28 L CB -0.368 41.824 42.059 0.222 0.000 0.904 28 L HN 0.250 nan 8.230 nan 0.000 0.435 29 E N -0.080 120.173 120.200 0.089 0.000 2.110 29 E HA -0.008 4.343 4.350 0.001 0.000 0.193 29 E C 0.693 177.338 176.600 0.074 0.000 0.988 29 E CA 0.612 57.055 56.400 0.071 0.000 0.804 29 E CB 0.003 29.734 29.700 0.052 0.000 0.745 29 E HN 0.466 nan 8.360 nan 0.000 0.458 30 G N 0.285 109.128 108.800 0.071 0.000 3.444 30 G HA2 -0.030 3.930 3.960 0.001 0.000 0.685 30 G HA3 -0.030 3.930 3.960 0.001 0.000 0.685 30 G C -0.611 174.322 174.900 0.055 0.000 1.145 30 G CA -0.322 44.818 45.100 0.066 0.000 0.973 30 G HN 0.438 nan 8.290 nan 0.000 0.525 31 V N 0.469 120.410 119.914 0.046 0.000 2.482 31 V HA 0.911 5.032 4.120 0.001 0.000 0.295 31 V C 0.667 176.802 176.094 0.069 0.000 1.026 31 V CA 0.023 62.374 62.300 0.085 0.000 0.856 31 V CB 1.008 32.937 31.823 0.176 0.000 1.001 31 V HN 1.862 nan 8.190 nan 0.000 0.424 32 T N 0.646 115.247 114.554 0.077 0.000 2.726 32 T HA 0.296 4.647 4.350 0.001 0.000 0.294 32 T C 0.906 175.677 174.700 0.119 0.000 1.013 32 T CA 0.452 62.594 62.100 0.070 0.000 0.996 32 T CB 0.859 69.762 68.868 0.058 0.000 1.016 32 T HN 0.764 nan 8.240 nan 0.000 0.529 33 E N 0.001 120.261 120.200 0.100 0.000 2.153 33 E HA -0.165 4.185 4.350 0.001 0.000 0.194 33 E C 1.673 178.400 176.600 0.212 0.000 0.988 33 E CA 1.027 57.522 56.400 0.159 0.000 0.811 33 E CB -0.058 29.703 29.700 0.102 0.000 0.746 33 E HN 0.630 nan 8.360 nan 0.000 0.466 34 D N 0.731 121.220 120.400 0.148 0.000 2.123 34 D HA -0.117 4.523 4.640 0.001 0.000 0.200 34 D C 1.907 178.311 176.300 0.172 0.000 0.976 34 D CA 0.978 55.068 54.000 0.149 0.000 0.831 34 D CB 0.159 41.007 40.800 0.080 0.000 0.974 34 D HN 0.206 nan 8.370 nan 0.000 0.469 35 Q N -0.554 119.328 119.800 0.136 0.000 2.172 35 Q HA -0.106 4.235 4.340 0.001 0.000 0.200 35 Q C 2.092 178.197 176.000 0.174 0.000 0.964 35 Q CA 0.673 56.551 55.803 0.125 0.000 0.855 35 Q CB -0.059 28.735 28.738 0.094 0.000 0.918 35 Q HN 0.483 nan 8.270 nan 0.000 0.444 36 W N 1.922 123.241 121.300 0.031 0.000 2.379 36 W HA -0.152 4.509 4.660 0.000 0.000 0.307 36 W C 1.523 178.055 176.519 0.021 0.000 1.200 36 W CA 1.155 58.504 57.345 0.008 0.000 1.297 36 W CB -0.077 29.375 29.460 -0.013 0.000 1.140 36 W HN 0.051 nan 8.180 nan 0.000 0.507 37 R N -0.726 119.801 120.500 0.046 0.000 2.091 37 R HA -0.190 4.151 4.340 0.001 0.000 0.238 37 R C 2.212 178.422 176.300 -0.150 0.000 1.136 37 R CA 1.663 57.708 56.100 -0.093 0.000 0.959 37 R CB -1.084 29.249 30.300 0.054 0.000 0.856 37 R HN 0.364 nan 8.270 nan 0.000 0.437 38 H N 0.089 119.103 119.070 -0.093 0.000 2.321 38 H HA -0.050 4.506 4.556 0.001 0.000 0.300 38 H C 2.146 177.390 175.328 -0.139 0.000 1.087 38 H CA 1.506 57.500 56.048 -0.090 0.000 1.319 38 H CB 0.011 29.747 29.762 -0.043 0.000 1.379 38 H HN 0.277 nan 8.280 nan 0.000 0.501 39 A N 1.317 124.098 122.820 -0.066 0.000 1.917 39 A HA -0.164 4.156 4.320 0.001 0.000 0.219 39 A C 2.397 179.814 177.584 -0.278 0.000 1.182 39 A CA 1.539 53.482 52.037 -0.157 0.000 0.633 39 A CB -0.425 18.476 19.000 -0.166 0.000 0.819 39 A HN 0.226 nan 8.150 nan 0.000 0.448 40 I N 0.095 120.390 120.570 -0.458 0.000 2.339 40 I HA -0.142 4.028 4.170 0.001 0.000 0.245 40 I C 2.497 178.437 176.117 -0.295 0.000 1.096 40 I CA 1.831 62.848 61.300 -0.471 0.000 1.408 40 I CB -1.329 36.249 38.000 -0.704 0.000 1.092 40 I HN 0.734 nan 8.210 nan 0.000 0.423 41 E N 0.238 120.274 120.200 -0.274 0.000 2.364 41 E HA 0.021 4.372 4.350 0.001 0.000 0.196 41 E C 1.792 178.277 176.600 -0.192 0.000 0.990 41 E CA 0.568 56.843 56.400 -0.209 0.000 0.886 41 E CB 0.131 29.716 29.700 -0.191 0.000 0.866 41 E HN 0.209 nan 8.360 nan 0.000 0.493 42 V N 1.392 121.176 119.914 -0.217 0.000 2.599 42 V HA -0.044 4.076 4.120 0.001 0.000 0.237 42 V C 1.955 177.993 176.094 -0.093 0.000 1.081 42 V CA 1.171 63.367 62.300 -0.173 0.000 1.107 42 V CB -0.109 31.562 31.823 -0.253 0.000 0.808 42 V HN 0.112 nan 8.190 nan 0.000 0.486 43 E N 0.591 120.747 120.200 -0.073 0.000 2.204 43 E HA -0.148 4.202 4.350 0.001 0.000 0.194 43 E C 0.511 177.067 176.600 -0.073 0.000 0.989 43 E CA 0.711 57.079 56.400 -0.052 0.000 0.824 43 E CB -0.063 29.613 29.700 -0.041 0.000 0.756 43 E HN 0.514 nan 8.360 nan 0.000 0.477 44 N N 0.122 118.758 118.700 -0.107 0.000 2.726 44 N HA -0.161 4.579 4.740 0.001 0.000 0.253 44 N C 0.636 176.088 175.510 -0.095 0.000 1.059 44 N CA 0.626 53.612 53.050 -0.106 0.000 0.701 44 N CB -1.285 37.154 38.487 -0.080 0.000 0.899 44 N HN 0.182 nan 8.380 nan 0.000 0.548 45 V N -1.827 118.017 119.914 -0.116 0.000 2.720 45 V HA -0.111 4.009 4.120 0.001 0.000 0.256 45 V C 1.917 177.965 176.094 -0.078 0.000 1.082 45 V CA 1.869 64.114 62.300 -0.092 0.000 1.101 45 V CB -0.413 31.352 31.823 -0.098 0.000 0.693 45 V HN 0.417 nan 8.190 nan 0.000 0.479 46 L N -0.237 120.932 121.223 -0.091 0.000 2.592 46 L HA 0.258 4.598 4.340 0.001 0.000 0.227 46 L C 1.225 178.063 176.870 -0.053 0.000 1.127 46 L CA 0.233 55.033 54.840 -0.066 0.000 0.884 46 L CB -0.723 41.294 42.059 -0.069 0.000 1.065 46 L HN 0.399 nan 8.230 nan 0.000 0.457 47 Q N 0.392 120.159 119.800 -0.055 0.000 2.475 47 Q HA -0.161 4.179 4.340 0.001 0.000 0.280 47 Q C -0.227 175.748 176.000 -0.042 0.000 1.234 47 Q CA 0.354 56.131 55.803 -0.044 0.000 0.873 47 Q CB -1.006 27.712 28.738 -0.034 0.000 1.256 47 Q HN 0.410 nan 8.270 nan 0.000 0.475 48 R N 1.119 121.589 120.500 -0.050 0.000 2.643 48 R HA 0.226 4.566 4.340 0.001 0.000 0.270 48 R C 0.987 177.263 176.300 -0.040 0.000 1.061 48 R CA 0.062 56.136 56.100 -0.044 0.000 1.107 48 R CB 0.393 30.663 30.300 -0.051 0.000 0.999 48 R HN 0.233 nan 8.270 nan 0.000 0.460 56 R N 1.769 122.306 120.500 0.061 0.000 2.080 56 R HA -0.150 4.190 4.340 0.001 0.000 0.236 56 R C 2.324 178.664 176.300 0.067 0.000 1.137 56 R CA 2.052 58.190 56.100 0.062 0.000 0.943 56 R CB -0.194 30.131 30.300 0.042 0.000 0.846 56 R HN 0.241 nan 8.270 nan 0.000 0.431 57 Q N 0.722 120.554 119.800 0.054 0.000 2.050 57 Q HA -0.170 4.170 4.340 0.001 0.000 0.202 57 Q C 2.120 178.171 176.000 0.084 0.000 0.980 57 Q CA 2.363 58.196 55.803 0.051 0.000 0.840 57 Q CB 0.053 28.808 28.738 0.030 0.000 0.898 57 Q HN 0.395 nan 8.270 nan 0.000 0.424 58 S N -0.760 115.016 115.700 0.126 0.000 2.368 58 S HA -0.088 4.382 4.470 0.001 0.000 0.224 58 S C 2.132 176.962 174.600 0.382 0.000 1.029 58 S CA 1.159 59.510 58.200 0.251 0.000 0.988 58 S CB -0.436 62.874 63.200 0.184 0.000 0.838 58 S HN 0.284 nan 8.310 nan 0.000 0.462 59 S N 2.127 118.004 115.700 0.296 0.000 2.359 59 S HA -0.018 4.452 4.470 0.001 0.000 0.224 59 S C 1.810 176.407 174.600 -0.006 0.000 1.035 59 S CA 1.272 59.550 58.200 0.129 0.000 1.018 59 S CB -0.743 62.524 63.200 0.111 0.000 0.876 59 S HN 0.458 nan 8.310 nan 0.000 0.448 60 L N 1.113 122.347 121.223 0.019 0.000 1.989 60 L HA -0.116 4.224 4.340 0.001 0.000 0.211 60 L C 2.190 178.982 176.870 -0.130 0.000 1.071 60 L CA 1.941 56.751 54.840 -0.051 0.000 0.749 60 L CB -0.757 41.307 42.059 0.008 0.000 0.890 60 L HN 0.419 nan 8.230 nan 0.000 0.431 61 M N -0.912 118.662 119.600 -0.043 0.000 2.117 61 M HA -0.256 4.225 4.480 0.001 0.000 0.262 61 M C 2.369 178.598 176.300 -0.119 0.000 1.065 61 M CA 1.731 57.002 55.300 -0.049 0.000 1.114 61 M CB -0.410 32.207 32.600 0.028 0.000 1.361 61 M HN 0.237 nan 8.290 nan 0.000 0.408 62 R N 0.647 121.053 120.500 -0.157 0.000 2.070 62 R HA -0.152 4.188 4.340 0.001 0.000 0.233 62 R C 1.699 177.811 176.300 -0.313 0.000 1.137 62 R CA 2.159 58.044 56.100 -0.358 0.000 0.945 62 R CB -0.396 29.427 30.300 -0.795 0.000 0.845 62 R HN 0.494 nan 8.270 nan 0.000 0.430 63 N N -0.228 118.306 118.700 -0.276 0.000 2.104 63 N HA -0.188 4.552 4.740 0.001 0.000 0.190 63 N C 1.972 177.325 175.510 -0.261 0.000 1.024 63 N CA 1.277 54.201 53.050 -0.211 0.000 0.853 63 N CB -0.079 38.344 38.487 -0.107 0.000 1.008 63 N HN 0.235 nan 8.380 nan 0.000 0.424 64 R N 0.855 121.068 120.500 -0.478 0.000 2.094 64 R HA -0.119 4.221 4.340 0.001 0.000 0.239 64 R C 2.257 178.532 176.300 -0.042 0.000 1.137 64 R CA 1.202 57.105 56.100 -0.327 0.000 0.943 64 R CB -0.526 29.639 30.300 -0.225 0.000 0.850 64 R HN 0.253 nan 8.270 nan 0.000 0.433 65 L N 0.572 121.762 121.223 -0.054 0.000 2.131 65 L HA -0.164 4.177 4.340 0.001 0.000 0.210 65 L C 1.945 178.962 176.870 0.246 0.000 1.092 65 L CA 1.275 56.147 54.840 0.055 0.000 0.759 65 L CB -0.295 41.676 42.059 -0.147 0.000 0.903 65 L HN 0.260 nan 8.230 nan 0.000 0.435 66 E N -0.637 119.616 120.200 0.089 0.000 2.482 66 E HA -0.126 4.224 4.350 0.001 0.000 0.196 66 E C 1.911 178.653 176.600 0.237 0.000 1.047 66 E CA 1.131 57.656 56.400 0.207 0.000 0.869 66 E CB 0.040 29.753 29.700 0.020 0.000 0.836 66 E HN 0.577 nan 8.360 nan 0.000 0.520 67 T N -1.523 113.155 114.554 0.206 0.000 3.035 67 T HA -0.008 4.342 4.350 0.001 0.000 0.268 67 T C 0.999 175.817 174.700 0.197 0.000 1.109 67 T CA 0.498 62.714 62.100 0.192 0.000 1.119 67 T CB 0.153 69.140 68.868 0.198 0.000 0.900 67 T HN -0.112 nan 8.240 nan 0.000 0.503 68 M N 0.502 120.258 119.600 0.261 0.000 2.852 68 M HA 0.676 5.157 4.480 0.001 0.000 0.301 68 M C 0.682 177.017 176.300 0.059 0.000 1.229 68 M CA -0.871 54.549 55.300 0.201 0.000 0.832 68 M CB 1.355 34.060 32.600 0.175 0.000 1.726 68 M HN 0.234 nan 8.290 nan 0.000 0.497 69 G N -0.073 108.591 108.800 -0.227 0.000 2.601 69 G HA2 0.573 4.534 3.960 0.001 0.000 0.317 69 G HA3 0.573 4.534 3.960 0.001 0.000 0.317 69 G C -2.426 171.583 174.900 -1.486 0.000 1.246 69 G CA -1.275 43.375 45.100 -0.751 0.000 1.012 69 G HN 0.360 nan 8.290 nan 0.000 0.494 70 P HA -0.128 nan 4.420 nan 0.000 0.217 70 P C 1.336 178.388 177.300 -0.413 0.000 1.151 70 P CA 1.323 63.854 63.100 -0.948 0.000 0.849 70 P CB 0.274 31.725 31.700 -0.415 0.000 0.787 71 E N -0.859 119.168 120.200 -0.288 0.000 2.118 71 E HA -0.156 4.195 4.350 0.001 0.000 0.195 71 E C 1.953 178.393 176.600 -0.267 0.000 0.992 71 E CA 0.815 57.135 56.400 -0.133 0.000 0.804 71 E CB -1.072 28.674 29.700 0.077 0.000 0.741 71 E HN 0.239 nan 8.360 nan 0.000 0.458 72 L N -0.561 120.343 121.223 -0.533 0.000 2.162 72 L HA -0.053 4.287 4.340 0.001 0.000 0.205 72 L C 1.478 178.284 176.870 -0.107 0.000 1.086 72 L CA 0.714 55.215 54.840 -0.566 0.000 0.778 72 L CB -0.051 41.499 42.059 -0.847 0.000 0.928 72 L HN 0.182 nan 8.230 nan 0.000 0.446 73 W N 0.240 121.460 121.300 -0.134 0.000 2.342 73 W HA -0.212 4.448 4.660 0.000 0.000 0.297 73 W C 2.571 179.059 176.519 -0.052 0.000 1.213 73 W CA 1.260 58.565 57.345 -0.067 0.000 1.251 73 W CB -1.140 28.302 29.460 -0.031 0.000 1.136 73 W HN 0.394 nan 8.180 nan 0.000 0.526 74 Q N -0.122 119.756 119.800 0.130 0.000 2.123 74 Q HA -0.121 4.220 4.340 0.001 0.000 0.199 74 Q C 2.226 178.249 176.000 0.039 0.000 0.966 74 Q CA 1.452 57.302 55.803 0.079 0.000 0.845 74 Q CB -0.352 28.415 28.738 0.047 0.000 0.907 74 Q HN 0.161 nan 8.270 nan 0.000 0.439 75 M N -0.615 118.984 119.600 -0.000 0.000 2.080 75 M HA -0.197 4.284 4.480 0.001 0.000 0.260 75 M C 2.037 178.346 176.300 0.015 0.000 1.068 75 M CA 1.385 56.680 55.300 -0.009 0.000 1.109 75 M CB -0.120 32.445 32.600 -0.057 0.000 1.342 75 M HN 0.159 nan 8.290 nan 0.000 0.405 76 V N -0.109 119.825 119.914 0.034 0.000 2.261 76 V HA -0.284 3.836 4.120 0.001 0.000 0.246 76 V C 2.358 178.479 176.094 0.045 0.000 1.047 76 V CA 1.990 64.318 62.300 0.047 0.000 1.015 76 V CB -0.843 31.021 31.823 0.068 0.000 0.642 76 V HN 0.473 nan 8.190 nan 0.000 0.446 77 R N -0.228 120.307 120.500 0.060 0.000 2.081 77 R HA -0.173 4.168 4.340 0.001 0.000 0.235 77 R C 1.550 177.871 176.300 0.035 0.000 1.131 77 R CA 2.065 58.194 56.100 0.048 0.000 0.960 77 R CB -0.076 30.262 30.300 0.063 0.000 0.856 77 R HN 0.516 nan 8.270 nan 0.000 0.436 78 D N -1.357 119.063 120.400 0.033 0.000 2.454 78 D HA 0.132 4.772 4.640 0.001 0.000 0.214 78 D C 0.395 176.706 176.300 0.019 0.000 1.088 78 D CA 0.346 54.361 54.000 0.025 0.000 0.855 78 D CB 0.537 41.353 40.800 0.027 0.000 1.025 78 D HN 0.274 nan 8.370 nan 0.000 0.502 79 G N 0.803 109.614 108.800 0.018 0.000 2.634 79 G HA2 0.336 4.297 3.960 0.001 0.000 0.255 79 G HA3 0.336 4.297 3.960 0.001 0.000 0.255 79 G C 0.460 175.367 174.900 0.011 0.000 1.205 79 G CA -0.206 44.902 45.100 0.013 0.000 0.884 79 G HN 0.130 nan 8.290 nan 0.000 0.549 80 S N -0.315 115.390 115.700 0.008 0.000 2.569 80 S HA 0.026 4.496 4.470 0.001 0.000 0.274 80 S C 1.598 176.201 174.600 0.005 0.000 1.353 80 S CA 0.517 58.721 58.200 0.005 0.000 1.023 80 S CB 0.622 63.824 63.200 0.003 0.000 0.876 80 S HN 0.586 nan 8.310 nan 0.000 0.540 81 T N 1.130 115.685 114.554 0.002 0.000 2.653 81 T HA -0.267 4.083 4.350 0.001 0.000 0.268 81 T C 1.858 176.557 174.700 -0.001 0.000 1.035 81 T CA 2.030 64.130 62.100 -0.000 0.000 1.154 81 T CB -0.590 68.274 68.868 -0.005 0.000 0.862 81 T HN 0.789 nan 8.240 nan 0.000 0.441 82 Q N 0.375 120.172 119.800 -0.005 0.000 2.020 82 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 82 Q C 2.425 178.428 176.000 0.005 0.000 0.982 82 Q CA 1.512 57.310 55.803 -0.008 0.000 0.838 82 Q CB -0.269 28.461 28.738 -0.015 0.000 0.899 82 Q HN 0.385 nan 8.270 nan 0.000 0.423 83 V N 1.234 121.153 119.914 0.009 0.000 2.287 83 V HA -0.311 3.810 4.120 0.001 0.000 0.248 83 V C 2.432 178.540 176.094 0.023 0.000 1.053 83 V CA 1.991 64.301 62.300 0.016 0.000 1.027 83 V CB -1.198 30.633 31.823 0.013 0.000 0.646 83 V HN 0.557 nan 8.190 nan 0.000 0.447 84 A N -0.421 122.411 122.820 0.020 0.000 1.877 84 A HA -0.208 4.112 4.320 0.001 0.000 0.216 84 A C 2.238 179.846 177.584 0.040 0.000 1.186 84 A CA 2.076 54.128 52.037 0.026 0.000 0.620 84 A CB -0.610 18.403 19.000 0.022 0.000 0.822 84 A HN 0.493 nan 8.150 nan 0.000 0.443 85 I N -0.497 120.093 120.570 0.033 0.000 2.264 85 I HA -0.332 3.839 4.170 0.001 0.000 0.248 85 I C 2.609 178.781 176.117 0.091 0.000 1.111 85 I CA 1.723 63.047 61.300 0.041 0.000 1.382 85 I CB -0.120 37.883 38.000 0.004 0.000 1.060 85 I HN 0.443 nan 8.210 nan 0.000 0.418 86 Q N 0.017 119.872 119.800 0.092 0.000 2.172 86 Q HA -0.125 4.215 4.340 0.001 0.000 0.200 86 Q C 2.301 178.410 176.000 0.182 0.000 0.964 86 Q CA 1.371 57.278 55.803 0.175 0.000 0.855 86 Q CB -0.190 28.620 28.738 0.119 0.000 0.918 86 Q HN 0.658 nan 8.270 nan 0.000 0.444 87 A N 0.273 123.153 122.820 0.100 0.000 1.898 87 A HA -0.118 4.203 4.320 0.001 0.000 0.216 87 A C 2.286 179.923 177.584 0.087 0.000 1.181 87 A CA 1.133 53.204 52.037 0.057 0.000 0.620 87 A CB -0.558 18.441 19.000 -0.003 0.000 0.819 87 A HN 0.196 nan 8.150 nan 0.000 0.442 88 V N -0.946 119.034 119.914 0.111 0.000 2.295 88 V HA -0.235 3.885 4.120 0.001 0.000 0.246 88 V C 2.277 178.492 176.094 0.201 0.000 1.049 88 V CA 2.043 64.419 62.300 0.127 0.000 1.024 88 V CB -1.073 30.812 31.823 0.104 0.000 0.648 88 V HN 0.594 nan 8.190 nan 0.000 0.447 89 F N 1.769 121.755 119.950 0.061 0.000 2.115 89 F HA -0.276 4.251 4.527 0.001 0.000 0.300 89 F C 2.256 178.118 175.800 0.103 0.000 1.092 89 F CA 1.403 59.453 58.000 0.085 0.000 1.245 89 F CB -0.887 38.161 39.000 0.080 0.000 0.995 89 F HN 0.095 nan 8.300 nan 0.000 0.481 90 A N 0.179 123.016 122.820 0.029 0.000 1.873 90 A HA 0.006 4.326 4.320 0.001 0.000 0.215 90 A C 2.492 180.091 177.584 0.025 0.000 1.186 90 A CA 2.009 54.012 52.037 -0.056 0.000 0.616 90 A CB -1.581 17.440 19.000 0.035 0.000 0.823 90 A HN 0.486 nan 8.150 nan 0.000 0.442 91 A N -0.165 122.706 122.820 0.086 0.000 1.908 91 A HA 0.132 4.453 4.320 0.001 0.000 0.218 91 A C 2.482 180.151 177.584 0.141 0.000 1.181 91 A CA 2.184 54.293 52.037 0.120 0.000 0.627 91 A CB -0.977 18.093 19.000 0.117 0.000 0.818 91 A HN 1.080 nan 8.150 nan 0.000 0.445 92 A N -0.270 122.633 122.820 0.139 0.000 1.930 92 A HA -0.020 4.300 4.320 0.001 0.000 0.217 92 A C 2.091 179.790 177.584 0.192 0.000 1.175 92 A CA 1.384 53.532 52.037 0.186 0.000 0.627 92 A CB -0.554 18.579 19.000 0.221 0.000 0.815 92 A HN 0.499 nan 8.150 nan 0.000 0.443 93 I N -0.588 120.028 120.570 0.076 0.000 2.179 93 I HA -0.266 3.905 4.170 0.001 0.000 0.242 93 I C 2.518 178.760 176.117 0.208 0.000 1.088 93 I CA 1.877 63.218 61.300 0.069 0.000 1.357 93 I CB -0.215 37.684 38.000 -0.168 0.000 1.051 93 I HN 0.327 nan 8.210 nan 0.000 0.409 94 K N -0.004 120.508 120.400 0.187 0.000 2.097 94 K HA -0.266 4.054 4.320 0.001 0.000 0.206 94 K C 2.353 179.073 176.600 0.200 0.000 1.049 94 K CA 1.434 57.850 56.287 0.214 0.000 0.933 94 K CB -0.223 32.385 32.500 0.180 0.000 0.717 94 K HN 0.408 nan 8.250 nan 0.000 0.442 95 H N -0.844 118.296 119.070 0.118 0.000 2.462 95 H HA 0.024 4.580 4.556 0.001 0.000 0.292 95 H C -0.148 175.251 175.328 0.118 0.000 1.049 95 H CA 0.952 57.061 56.048 0.101 0.000 1.334 95 H CB 0.393 30.212 29.762 0.095 0.000 1.404 95 H HN 0.045 nan 8.280 nan 0.000 0.544 96 S N 0.161 115.969 115.700 0.180 0.000 2.653 96 S HA 0.187 4.657 4.470 0.001 0.000 0.272 96 S C 0.717 175.477 174.600 0.267 0.000 1.221 96 S CA -0.614 57.701 58.200 0.190 0.000 1.149 96 S CB 1.022 64.388 63.200 0.277 0.000 1.029 96 S HN 0.292 nan 8.310 nan 0.000 0.481 97 T N 4.859 119.534 114.554 0.202 0.000 2.803 97 T HA -0.117 4.234 4.350 0.001 0.000 0.269 97 T C 1.770 176.799 174.700 0.548 0.000 1.052 97 T CA 1.235 63.502 62.100 0.278 0.000 1.136 97 T CB -0.283 68.561 68.868 -0.040 0.000 0.864 97 T HN 0.522 nan 8.240 nan 0.000 0.467 98 L N 0.847 122.431 121.223 0.601 0.000 2.042 98 L HA -0.027 4.313 4.340 0.001 0.000 0.210 98 L C 2.129 179.362 176.870 0.606 0.000 1.076 98 L CA 1.502 56.759 54.840 0.695 0.000 0.749 98 L CB -0.713 41.696 42.059 0.584 0.000 0.893 98 L HN 0.187 nan 8.230 nan 0.000 0.432 99 L N -0.589 120.914 121.223 0.468 0.000 2.044 99 L HA 0.059 4.399 4.340 0.001 0.000 0.205 99 L C 2.362 179.436 176.870 0.340 0.000 1.075 99 L CA 2.039 57.119 54.840 0.401 0.000 0.747 99 L CB -1.433 40.823 42.059 0.327 0.000 0.903 99 L HN 0.271 nan 8.230 nan 0.000 0.435 100 G N -1.088 107.906 108.800 0.323 0.000 2.446 100 G HA2 -0.300 3.660 3.960 0.001 0.000 0.217 100 G HA3 -0.300 3.660 3.960 0.001 0.000 0.217 100 G C 1.239 176.238 174.900 0.165 0.000 1.168 100 G CA 1.037 46.240 45.100 0.173 0.000 0.771 100 G HN 0.426 nan 8.290 nan 0.000 0.551 101 D N -0.597 120.036 120.400 0.389 0.000 2.194 101 D HA -0.009 4.631 4.640 0.001 0.000 0.204 101 D C 1.918 178.322 176.300 0.174 0.000 0.964 101 D CA 0.000 54.230 54.000 0.383 0.000 0.846 101 D CB -0.299 40.899 40.800 0.664 0.000 0.962 101 D HN 0.194 nan 8.370 nan 0.000 0.490 102 F N 1.341 121.169 119.950 -0.204 0.000 2.120 102 F HA -0.158 4.370 4.527 0.001 0.000 0.300 102 F C 1.972 177.599 175.800 -0.288 0.000 1.095 102 F CA 1.125 58.717 58.000 -0.680 0.000 1.249 102 F CB -0.486 38.245 39.000 -0.447 0.000 0.995 102 F HN -0.081 nan 8.300 nan 0.000 0.480 103 L N -0.268 120.860 121.223 -0.158 0.000 1.994 103 L HA -0.233 4.107 4.340 0.001 0.000 0.208 103 L C 2.324 179.069 176.870 -0.209 0.000 1.071 103 L CA 1.986 56.684 54.840 -0.238 0.000 0.745 103 L CB -0.802 41.192 42.059 -0.108 0.000 0.892 103 L HN 0.078 nan 8.230 nan 0.000 0.431 104 D N -0.155 120.174 120.400 -0.119 0.000 2.117 104 D HA -0.150 4.490 4.640 0.001 0.000 0.197 104 D C 1.984 178.254 176.300 -0.050 0.000 0.987 104 D CA 1.389 55.342 54.000 -0.078 0.000 0.829 104 D CB 0.118 40.892 40.800 -0.044 0.000 0.961 104 D HN 0.228 nan 8.370 nan 0.000 0.460 105 L N -1.146 120.055 121.223 -0.036 0.000 2.638 105 L HA 0.179 4.520 4.340 0.001 0.000 0.232 105 L C 1.385 178.225 176.870 -0.050 0.000 1.099 105 L CA -0.137 54.711 54.840 0.013 0.000 0.883 105 L CB 0.861 42.999 42.059 0.132 0.000 1.136 105 L HN -0.037 nan 8.230 nan 0.000 0.492 106 V N -2.316 117.475 119.914 -0.205 0.000 3.278 106 V HA 0.034 4.154 4.120 0.001 0.000 0.215 106 V C 2.067 177.945 176.094 -0.361 0.000 1.287 106 V CA 0.319 62.446 62.300 -0.289 0.000 1.302 106 V CB 0.528 32.097 31.823 -0.424 0.000 1.228 106 V HN -0.057 nan 8.190 nan 0.000 0.523 107 V N 1.253 120.824 119.914 -0.571 0.000 2.282 107 V HA -0.326 3.795 4.120 0.001 0.000 0.249 107 V C 2.562 178.588 176.094 -0.114 0.000 1.057 107 V CA 2.855 64.900 62.300 -0.426 0.000 1.032 107 V CB -0.936 30.572 31.823 -0.525 0.000 0.645 107 V HN 0.507 nan 8.190 nan 0.000 0.447 108 R N -0.064 120.389 120.500 -0.077 0.000 2.096 108 R HA -0.256 4.085 4.340 0.001 0.000 0.240 108 R C 2.131 178.475 176.300 0.073 0.000 1.139 108 R CA 2.434 58.559 56.100 0.042 0.000 0.952 108 R CB -0.456 29.829 30.300 -0.025 0.000 0.854 108 R HN 0.553 nan 8.270 nan 0.000 0.436 109 D N -0.262 120.136 120.400 -0.003 0.000 2.183 109 D HA -0.117 4.524 4.640 0.001 0.000 0.203 109 D C 1.912 178.210 176.300 -0.003 0.000 0.969 109 D CA 0.755 54.759 54.000 0.007 0.000 0.842 109 D CB 0.083 40.878 40.800 -0.009 0.000 0.957 109 D HN 0.171 nan 8.370 nan 0.000 0.484 110 Q N -0.560 119.199 119.800 -0.069 0.000 2.181 110 Q HA -0.152 4.188 4.340 0.001 0.000 0.205 110 Q C 1.885 177.799 176.000 -0.143 0.000 0.980 110 Q CA 0.757 56.479 55.803 -0.136 0.000 0.862 110 Q CB -0.507 28.079 28.738 -0.254 0.000 0.905 110 Q HN 0.428 nan 8.270 nan 0.000 0.429 111 F N 0.338 120.256 119.950 -0.054 0.000 2.641 111 F HA -0.075 4.452 4.527 0.001 0.000 0.298 111 F C 2.343 178.144 175.800 0.002 0.000 1.146 111 F CA 0.639 58.625 58.000 -0.022 0.000 1.464 111 F CB -0.060 38.929 39.000 -0.019 0.000 1.101 111 F HN 0.012 nan 8.300 nan 0.000 0.585 112 R N -0.262 120.322 120.500 0.139 0.000 2.153 112 R HA 0.012 4.352 4.340 0.001 0.000 0.218 112 R C 0.916 177.271 176.300 0.092 0.000 1.072 112 R CA 0.160 56.323 56.100 0.104 0.000 0.990 112 R CB 0.001 30.344 30.300 0.072 0.000 0.889 112 R HN 0.158 nan 8.270 nan 0.000 0.452 113 M N 0.504 120.139 119.600 0.058 0.000 2.247 113 M HA -0.113 4.367 4.480 0.001 0.000 0.318 113 M C 1.078 177.451 176.300 0.121 0.000 1.054 113 M CA 0.015 55.355 55.300 0.067 0.000 1.117 113 M CB 0.187 32.785 32.600 -0.004 0.000 1.515 113 M HN 0.059 nan 8.290 nan 0.000 0.442 114 F N 2.397 122.355 119.950 0.013 0.000 2.069 114 F HA -0.101 4.426 4.527 0.001 0.000 0.298 114 F C 0.664 176.475 175.800 0.018 0.000 1.113 114 F CA 1.747 59.759 58.000 0.019 0.000 1.214 114 F CB 0.146 39.156 39.000 0.015 0.000 0.978 114 F HN 0.395 nan 8.300 nan 0.000 0.474 115 R N 1.162 121.353 120.500 -0.515 0.000 2.477 115 R HA 0.298 4.638 4.340 0.001 0.000 0.285 115 R C -2.576 173.575 176.300 -0.248 0.000 1.415 115 R CA -2.019 53.776 56.100 -0.508 0.000 1.446 115 R CB 0.531 30.428 30.300 -0.672 0.000 1.110 115 R HN 0.065 nan 8.270 nan 0.000 0.590 116 P HA -0.090 nan 4.420 nan 0.000 0.264 116 P C -0.781 176.379 177.300 -0.235 0.000 1.183 116 P CA 0.514 63.465 63.100 -0.249 0.000 0.763 116 P CB 0.618 32.060 31.700 -0.430 0.000 0.807 117 D N 1.742 122.027 120.400 -0.192 0.000 2.652 117 D HA 0.494 5.134 4.640 0.001 0.000 0.285 117 D C -1.464 174.777 176.300 -0.097 0.000 1.173 117 D CA -0.692 53.243 54.000 -0.108 0.000 0.981 117 D CB 0.651 41.441 40.800 -0.016 0.000 1.440 117 D HN 0.123 nan 8.370 nan 0.000 0.485 118 L N 0.072 121.301 121.223 0.011 0.000 2.472 118 L HA 0.375 4.715 4.340 0.001 0.000 0.256 118 L C -2.707 174.227 176.870 0.106 0.000 1.560 118 L CA -1.279 53.566 54.840 0.007 0.000 0.805 118 L CB 1.148 43.130 42.059 -0.128 0.000 1.017 118 L HN 0.224 nan 8.230 nan 0.000 0.519 119 P HA 0.083 nan 4.420 nan 0.000 0.268 119 P C 0.434 177.769 177.300 0.058 0.000 1.208 119 P CA -0.167 62.996 63.100 0.106 0.000 0.777 119 P CB 0.772 32.550 31.700 0.130 0.000 0.875 120 R N 2.524 122.974 120.500 -0.083 0.000 2.127 120 R HA -0.175 4.166 4.340 0.001 0.000 0.238 120 R C 2.097 178.471 176.300 0.123 0.000 1.134 120 R CA 1.885 57.938 56.100 -0.079 0.000 0.975 120 R CB -0.969 29.219 30.300 -0.186 0.000 0.865 120 R HN 0.646 nan 8.270 nan 0.000 0.447 121 K N -0.158 120.306 120.400 0.106 0.000 2.218 121 K HA -0.122 4.198 4.320 0.001 0.000 0.205 121 K C 1.869 178.565 176.600 0.160 0.000 1.046 121 K CA 1.479 57.836 56.287 0.117 0.000 0.933 121 K CB -0.144 32.407 32.500 0.085 0.000 0.728 121 K HN -0.030 nan 8.250 nan 0.000 0.454 122 M N 0.167 119.896 119.600 0.216 0.000 2.200 122 M HA -0.092 4.388 4.480 0.001 0.000 0.265 122 M C 2.042 178.603 176.300 0.435 0.000 1.066 122 M CA 1.227 56.692 55.300 0.274 0.000 1.127 122 M CB -1.225 31.517 32.600 0.237 0.000 1.379 122 M HN 0.480 nan 8.290 nan 0.000 0.420 123 W N 2.031 123.497 121.300 0.276 0.000 2.381 123 W HA -0.219 4.442 4.660 0.001 0.000 0.301 123 W C 1.204 177.799 176.519 0.127 0.000 1.205 123 W CA 1.549 58.978 57.345 0.140 0.000 1.285 123 W CB -0.311 29.127 29.460 -0.036 0.000 1.133 123 W HN 0.244 nan 8.180 nan 0.000 0.521 124 D N 0.291 120.759 120.400 0.114 0.000 2.104 124 D HA -0.246 4.395 4.640 0.001 0.000 0.194 124 D C 2.137 178.397 176.300 -0.067 0.000 0.994 124 D CA 1.871 55.867 54.000 -0.006 0.000 0.830 124 D CB -0.801 40.041 40.800 0.070 0.000 0.959 124 D HN 0.368 nan 8.370 nan 0.000 0.452 125 Q N -0.970 118.841 119.800 0.019 0.000 2.167 125 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 125 Q C 2.011 178.003 176.000 -0.014 0.000 0.970 125 Q CA 0.808 56.617 55.803 0.011 0.000 0.855 125 Q CB -0.149 28.625 28.738 0.060 0.000 0.911 125 Q HN 0.412 nan 8.270 nan 0.000 0.438 126 Y N 1.039 121.260 120.300 -0.131 0.000 2.200 126 Y HA -0.188 4.363 4.550 0.001 0.000 0.290 126 Y C 1.677 177.367 175.900 -0.350 0.000 1.137 126 Y CA 1.271 59.267 58.100 -0.174 0.000 1.163 126 Y CB -0.255 38.163 38.460 -0.069 0.000 0.988 126 Y HN 0.002 nan 8.280 nan 0.000 0.518 127 L N 0.181 121.013 121.223 -0.651 0.000 2.083 127 L HA -0.185 4.156 4.340 0.001 0.000 0.209 127 L C 2.474 179.068 176.870 -0.461 0.000 1.083 127 L CA 1.753 56.174 54.840 -0.698 0.000 0.752 127 L CB -0.574 41.157 42.059 -0.545 0.000 0.899 127 L HN 0.226 nan 8.230 nan 0.000 0.433 128 E N 0.047 120.069 120.200 -0.297 0.000 2.077 128 E HA -0.225 4.125 4.350 0.001 0.000 0.193 128 E C 2.186 178.658 176.600 -0.214 0.000 0.989 128 E CA 1.346 57.623 56.400 -0.205 0.000 0.800 128 E CB 0.019 29.647 29.700 -0.119 0.000 0.746 128 E HN 0.297 nan 8.360 nan 0.000 0.452 129 Q N -0.513 119.151 119.800 -0.227 0.000 2.172 129 Q HA -0.038 4.303 4.340 0.001 0.000 0.200 129 Q C 2.457 178.302 176.000 -0.258 0.000 0.964 129 Q CA 1.042 56.737 55.803 -0.179 0.000 0.855 129 Q CB -0.814 27.869 28.738 -0.091 0.000 0.918 129 Q HN 0.381 nan 8.270 nan 0.000 0.444 130 C N 0.546 119.537 119.300 -0.515 0.000 2.413 130 C HA -0.123 4.337 4.460 0.001 0.000 0.276 130 C C 2.695 177.499 174.990 -0.310 0.000 1.248 130 C CA 0.645 59.278 59.018 -0.641 0.000 1.742 130 C CB -0.718 26.267 27.740 -1.259 0.000 2.017 130 C HN 0.500 nan 8.230 nan 0.000 0.481 131 R N 0.672 120.985 120.500 -0.313 0.000 2.115 131 R HA -0.071 4.270 4.340 0.001 0.000 0.230 131 R C 1.843 178.063 176.300 -0.134 0.000 1.111 131 R CA 1.094 57.063 56.100 -0.220 0.000 0.976 131 R CB -0.345 29.815 30.300 -0.232 0.000 0.870 131 R HN 0.582 nan 8.270 nan 0.000 0.445 132 N N 0.870 119.499 118.700 -0.119 0.000 2.188 132 N HA -0.118 4.622 4.740 0.001 0.000 0.184 132 N C 1.639 177.127 175.510 -0.037 0.000 1.018 132 N CA 1.188 54.196 53.050 -0.070 0.000 0.858 132 N CB -0.101 38.349 38.487 -0.061 0.000 0.989 132 N HN 0.244 nan 8.380 nan 0.000 0.426 133 R N -0.235 120.257 120.500 -0.014 0.000 2.115 133 R HA 0.007 4.347 4.340 0.001 0.000 0.226 133 R C -0.173 176.150 176.300 0.038 0.000 1.100 133 R CA 0.712 56.838 56.100 0.042 0.000 0.980 133 R CB 0.062 30.443 30.300 0.135 0.000 0.875 133 R HN 0.078 nan 8.270 nan 0.000 0.445 134 D N 0.115 120.535 120.400 0.035 0.000 2.420 134 D HA 0.127 4.768 4.640 0.001 0.000 0.255 134 D C -1.962 174.314 176.300 -0.039 0.000 1.185 134 D CA -2.377 51.634 54.000 0.017 0.000 0.904 134 D CB 1.617 42.487 40.800 0.117 0.000 1.102 134 D HN -0.098 nan 8.370 nan 0.000 0.534 135 P HA 0.033 nan 4.420 nan 0.000 0.245 135 P C 1.040 178.299 177.300 -0.067 0.000 1.212 135 P CA 0.222 63.286 63.100 -0.060 0.000 0.774 135 P CB 0.527 32.199 31.700 -0.047 0.000 0.999 136 L N -1.375 119.810 121.223 -0.064 0.000 2.515 136 L HA 0.229 4.570 4.340 0.001 0.000 0.223 136 L C 1.688 178.510 176.870 -0.079 0.000 1.079 136 L CA -0.075 54.728 54.840 -0.062 0.000 0.857 136 L CB -0.534 41.496 42.059 -0.049 0.000 1.050 136 L HN -0.017 nan 8.230 nan 0.000 0.476 137 M N 0.311 119.848 119.600 -0.107 0.000 2.226 137 M HA 0.419 4.900 4.480 0.001 0.000 0.324 137 M C -2.345 173.783 176.300 -0.287 0.000 1.112 137 M CA -1.563 53.631 55.300 -0.176 0.000 1.176 137 M CB -0.547 31.928 32.600 -0.208 0.000 1.430 137 M HN -0.283 nan 8.290 nan 0.000 0.462 138 P HA 0.232 nan 4.420 nan 0.000 0.274 138 P C -1.102 175.822 177.300 -0.627 0.000 1.246 138 P CA -0.623 62.231 63.100 -0.410 0.000 0.795 138 P CB 0.589 32.118 31.700 -0.286 0.000 1.006 139 V N 2.332 122.028 119.914 -0.364 0.000 2.304 139 V HA 0.126 4.246 4.120 0.001 0.000 0.262 139 V C -0.026 175.978 176.094 -0.149 0.000 1.061 139 V CA -0.664 61.456 62.300 -0.300 0.000 0.872 139 V CB -0.683 31.047 31.823 -0.155 0.000 1.077 139 V HN 0.497 nan 8.190 nan 0.000 0.480 140 W N 2.786 124.074 121.300 -0.020 0.000 2.181 140 W HA 0.243 4.903 4.660 0.001 0.000 0.335 140 W C 0.798 177.319 176.519 0.002 0.000 1.310 140 W CA -0.725 56.621 57.345 0.001 0.000 1.226 140 W CB 0.257 29.728 29.460 0.019 0.000 1.155 140 W HN 0.527 nan 8.180 nan 0.000 0.565 141 Q N 1.482 121.432 119.800 0.251 0.000 2.395 141 Q HA -0.079 4.261 4.340 0.001 0.000 0.271 141 Q C 0.782 176.867 176.000 0.142 0.000 1.026 141 Q CA 0.234 56.124 55.803 0.144 0.000 0.900 141 Q CB 0.731 29.530 28.738 0.102 0.000 1.266 141 Q HN 0.384 nan 8.270 nan 0.000 0.430 142 D N 0.588 121.048 120.400 0.099 0.000 2.158 142 D HA -0.171 4.469 4.640 0.001 0.000 0.197 142 D C 1.915 178.260 176.300 0.075 0.000 0.995 142 D CA 1.941 55.996 54.000 0.092 0.000 0.846 142 D CB 0.058 40.896 40.800 0.064 0.000 0.941 142 D HN 0.586 nan 8.370 nan 0.000 0.456 143 S N -1.036 114.695 115.700 0.051 0.000 2.368 143 S HA -0.145 4.325 4.470 0.001 0.000 0.224 143 S C 2.084 176.688 174.600 0.008 0.000 1.029 143 S CA 1.398 59.611 58.200 0.023 0.000 0.988 143 S CB -0.771 62.438 63.200 0.015 0.000 0.838 143 S HN 0.118 nan 8.310 nan 0.000 0.462 144 T N 2.727 117.293 114.554 0.021 0.000 2.708 144 T HA 0.088 4.438 4.350 0.001 0.000 0.266 144 T C 2.245 176.905 174.700 -0.067 0.000 1.037 144 T CA 1.390 63.466 62.100 -0.041 0.000 1.146 144 T CB -0.882 67.972 68.868 -0.024 0.000 0.865 144 T HN 0.613 nan 8.240 nan 0.000 0.435 145 A N 1.834 124.701 122.820 0.077 0.000 1.948 145 A HA -0.207 4.114 4.320 0.001 0.000 0.220 145 A C 2.173 179.875 177.584 0.196 0.000 1.177 145 A CA 2.157 54.326 52.037 0.220 0.000 0.636 145 A CB -0.768 18.416 19.000 0.305 0.000 0.815 145 A HN 0.475 nan 8.150 nan 0.000 0.449 146 N N -0.392 118.343 118.700 0.058 0.000 2.300 146 N HA -0.124 4.617 4.740 0.001 0.000 0.179 146 N C 1.623 177.039 175.510 -0.157 0.000 1.016 146 N CA 1.541 54.557 53.050 -0.058 0.000 0.876 146 N CB -0.174 38.287 38.487 -0.042 0.000 0.979 146 N HN 0.468 nan 8.380 nan 0.000 0.432 147 K N 0.816 121.143 120.400 -0.120 0.000 2.057 147 K HA -0.011 4.309 4.320 0.001 0.000 0.207 147 K C 1.773 178.254 176.600 -0.197 0.000 1.049 147 K CA 1.314 57.515 56.287 -0.142 0.000 0.931 147 K CB -0.758 31.676 32.500 -0.110 0.000 0.714 147 K HN 0.237 nan 8.250 nan 0.000 0.440 148 L N 0.428 121.523 121.223 -0.213 0.000 2.046 148 L HA -0.102 4.238 4.340 0.001 0.000 0.208 148 L C 2.618 179.190 176.870 -0.496 0.000 1.077 148 L CA 1.345 56.039 54.840 -0.243 0.000 0.747 148 L CB -0.719 41.255 42.059 -0.142 0.000 0.896 148 L HN 0.383 nan 8.230 nan 0.000 0.432 149 A N -0.196 122.151 122.820 -0.788 0.000 1.902 149 A HA -0.242 4.079 4.320 0.001 0.000 0.217 149 A C 1.938 179.133 177.584 -0.649 0.000 1.181 149 A CA 1.995 53.229 52.037 -1.339 0.000 0.623 149 A CB -0.559 17.549 19.000 -1.487 0.000 0.818 149 A HN 0.363 nan 8.150 nan 0.000 0.443 150 D N -0.740 119.410 120.400 -0.417 0.000 2.149 150 D HA -0.147 4.493 4.640 0.001 0.000 0.198 150 D C 1.947 178.167 176.300 -0.134 0.000 0.990 150 D CA 1.325 55.188 54.000 -0.228 0.000 0.839 150 D CB -0.707 39.997 40.800 -0.160 0.000 0.948 150 D HN 0.465 nan 8.370 nan 0.000 0.460 151 C N 0.139 119.341 119.300 -0.163 0.000 2.453 151 C HA -0.079 4.382 4.460 0.001 0.000 0.277 151 C C 2.833 177.791 174.990 -0.053 0.000 1.262 151 C CA 0.421 59.387 59.018 -0.087 0.000 1.718 151 C CB -0.873 26.819 27.740 -0.079 0.000 2.031 151 C HN 0.111 nan 8.230 nan 0.000 0.480 152 V N -0.252 119.584 119.914 -0.129 0.000 2.343 152 V HA -0.187 3.934 4.120 0.001 0.000 0.247 152 V C 2.171 178.281 176.094 0.027 0.000 1.051 152 V CA 2.143 64.408 62.300 -0.060 0.000 1.036 152 V CB -0.985 30.684 31.823 -0.257 0.000 0.654 152 V HN 0.572 nan 8.190 nan 0.000 0.451 153 Y N 0.263 120.453 120.300 -0.182 0.000 2.242 153 Y HA -0.151 4.399 4.550 0.001 0.000 0.291 153 Y C 2.666 178.559 175.900 -0.012 0.000 1.137 153 Y CA 1.678 59.736 58.100 -0.070 0.000 1.181 153 Y CB -0.443 37.952 38.460 -0.108 0.000 0.989 153 Y HN 0.106 nan 8.280 nan 0.000 0.527 154 R N 0.329 120.894 120.500 0.108 0.000 2.081 154 R HA -0.170 4.170 4.340 0.001 0.000 0.235 154 R C 2.098 178.413 176.300 0.025 0.000 1.131 154 R CA 1.788 57.921 56.100 0.055 0.000 0.960 154 R CB -0.523 29.792 30.300 0.026 0.000 0.856 154 R HN 0.318 nan 8.270 nan 0.000 0.436 155 I N 0.767 121.353 120.570 0.026 0.000 2.163 155 I HA -0.331 3.839 4.170 0.001 0.000 0.243 155 I C 2.088 178.158 176.117 -0.078 0.000 1.085 155 I CA 1.334 62.636 61.300 0.004 0.000 1.347 155 I CB -0.185 37.873 38.000 0.098 0.000 1.044 155 I HN 0.246 nan 8.210 nan 0.000 0.408 156 L N -0.421 120.783 121.223 -0.032 0.000 2.141 156 L HA -0.162 4.179 4.340 0.001 0.000 0.209 156 L C 2.524 179.383 176.870 -0.018 0.000 1.094 156 L CA 0.736 55.558 54.840 -0.029 0.000 0.763 156 L CB -0.611 41.425 42.059 -0.038 0.000 0.908 156 L HN 0.100 nan 8.230 nan 0.000 0.437 157 V N -0.030 119.885 119.914 0.002 0.000 2.307 157 V HA -0.254 3.867 4.120 0.001 0.000 0.245 157 V C 2.374 178.444 176.094 -0.039 0.000 1.045 157 V CA 1.725 64.029 62.300 0.007 0.000 1.024 157 V CB -0.449 31.398 31.823 0.040 0.000 0.651 157 V HN 0.443 nan 8.190 nan 0.000 0.449 158 E N -0.335 119.832 120.200 -0.055 0.000 2.097 158 E HA -0.232 4.118 4.350 0.001 0.000 0.196 158 E C 2.179 178.704 176.600 -0.125 0.000 1.000 158 E CA 1.743 58.099 56.400 -0.074 0.000 0.804 158 E CB -0.266 29.398 29.700 -0.060 0.000 0.740 158 E HN 0.471 nan 8.360 nan 0.000 0.454 159 V N -0.826 118.955 119.914 -0.221 0.000 3.235 159 V HA 0.138 4.259 4.120 0.001 0.000 0.259 159 V C 1.176 177.110 176.094 -0.268 0.000 1.133 159 V CA 1.478 63.591 62.300 -0.312 0.000 1.128 159 V CB 0.311 31.736 31.823 -0.665 0.000 0.757 159 V HN 0.495 nan 8.190 nan 0.000 0.469 160 G N -1.157 107.534 108.800 -0.182 0.000 2.179 160 G HA2 -0.327 3.633 3.960 0.001 0.000 0.220 160 G HA3 -0.327 3.633 3.960 0.001 0.000 0.220 160 G C 0.528 175.369 174.900 -0.099 0.000 0.990 160 G CA 0.390 45.408 45.100 -0.137 0.000 0.646 160 G HN 0.503 nan 8.290 nan 0.000 0.517 161 Y N 0.311 120.580 120.300 -0.053 0.000 2.224 161 Y HA 0.227 4.778 4.550 0.001 0.000 0.289 161 Y C 1.741 177.650 175.900 0.016 0.000 1.146 161 Y CA 1.199 59.314 58.100 0.024 0.000 1.182 161 Y CB 0.179 38.649 38.460 0.017 0.000 0.983 161 Y HN 0.302 nan 8.280 nan 0.000 0.524 162 I N 0.399 121.051 120.570 0.137 0.000 2.362 162 I HA 0.086 4.257 4.170 0.001 0.000 0.289 162 I C 0.822 176.973 176.117 0.057 0.000 0.994 162 I CA -0.147 61.209 61.300 0.094 0.000 1.158 162 I CB 1.745 39.814 38.000 0.115 0.000 1.315 162 I HN 0.012 nan 8.210 nan 0.000 0.451 163 T N -0.389 114.189 114.554 0.040 0.000 3.037 163 T HA 0.101 4.452 4.350 0.001 0.000 0.251 163 T C 0.317 175.015 174.700 -0.003 0.000 1.079 163 T CA 0.087 62.194 62.100 0.013 0.000 1.067 163 T CB 0.236 69.109 68.868 0.009 0.000 0.948 163 T HN 0.498 nan 8.240 nan 0.000 0.496 164 D N 1.334 121.730 120.400 -0.007 0.000 2.788 164 D HA 0.258 4.898 4.640 0.001 0.000 0.247 164 D C 0.599 176.837 176.300 -0.103 0.000 1.236 164 D CA -0.334 53.635 54.000 -0.051 0.000 0.898 164 D CB 2.252 43.016 40.800 -0.059 0.000 1.401 164 D HN 0.140 nan 8.370 nan 0.000 0.549 165 S N 2.699 118.317 115.700 -0.137 0.000 2.603 165 S HA 0.083 4.554 4.470 0.001 0.000 0.220 165 S C 1.064 175.318 174.600 -0.577 0.000 0.967 165 S CA 0.312 58.380 58.200 -0.220 0.000 0.920 165 S CB 0.385 63.536 63.200 -0.082 0.000 0.773 165 S HN 0.432 nan 8.310 nan 0.000 0.529 166 K N 0.497 120.597 120.400 -0.501 0.000 2.511 166 K HA 0.118 4.439 4.320 0.001 0.000 0.206 166 K C 1.896 178.254 176.600 -0.402 0.000 1.333 166 K CA 0.873 56.862 56.287 -0.496 0.000 0.957 166 K CB 0.332 32.689 32.500 -0.237 0.000 1.172 166 K HN 0.469 nan 8.250 nan 0.000 0.547 167 T N -2.040 112.354 114.554 -0.265 0.000 3.081 167 T HA -0.044 4.306 4.350 0.001 0.000 0.255 167 T C 0.176 174.872 174.700 -0.007 0.000 1.113 167 T CA 0.012 62.045 62.100 -0.111 0.000 1.082 167 T CB -0.317 68.511 68.868 -0.067 0.000 0.939 167 T HN 0.158 nan 8.240 nan 0.000 0.506 168 Y N 1.467 121.788 120.300 0.035 0.000 3.396 168 Y HA -0.189 4.362 4.550 0.001 0.000 0.214 168 Y C 0.525 176.419 175.900 -0.009 0.000 1.203 168 Y CA -0.467 57.667 58.100 0.057 0.000 1.401 168 Y CB -2.165 36.378 38.460 0.139 0.000 1.409 168 Y HN 0.281 nan 8.280 nan 0.000 0.594 169 R N 0.681 121.219 120.500 0.063 0.000 2.590 169 R HA 0.380 4.721 4.340 0.001 0.000 0.274 169 R C 0.239 176.528 176.300 -0.018 0.000 1.061 169 R CA -0.436 55.659 56.100 -0.009 0.000 1.081 169 R CB 0.451 30.729 30.300 -0.036 0.000 0.984 169 R HN 0.329 nan 8.270 nan 0.000 0.448 170 L N 2.343 123.503 121.223 -0.105 0.000 2.307 170 L HA 0.420 4.760 4.340 0.001 0.000 0.282 170 L C 0.527 177.423 176.870 0.042 0.000 1.051 170 L CA -0.358 54.409 54.840 -0.123 0.000 0.804 170 L CB 1.214 42.918 42.059 -0.591 0.000 1.197 170 L HN 0.359 nan 8.230 nan 0.000 0.431 171 K N 1.541 122.078 120.400 0.227 0.000 2.259 171 K HA 0.443 4.764 4.320 0.001 0.000 0.249 171 K C -0.294 176.559 176.600 0.422 0.000 0.942 171 K CA -0.618 55.830 56.287 0.268 0.000 0.816 171 K CB 1.738 34.304 32.500 0.110 0.000 1.155 171 K HN 0.653 nan 8.250 nan 0.000 0.428 172 S N 1.554 117.418 115.700 0.275 0.000 2.549 172 S HA 0.238 4.709 4.470 0.001 0.000 0.283 172 S C 0.040 174.579 174.600 -0.103 0.000 1.320 172 S CA -0.764 57.440 58.200 0.006 0.000 1.058 172 S CB 0.789 63.939 63.200 -0.084 0.000 0.882 172 S HN 0.467 nan 8.310 nan 0.000 0.498 173 V N 1.600 121.353 119.914 -0.268 0.000 2.555 173 V HA 0.672 4.793 4.120 0.001 0.000 0.302 173 V C -0.526 175.447 176.094 -0.200 0.000 1.038 173 V CA -1.195 60.910 62.300 -0.325 0.000 0.887 173 V CB 1.336 32.791 31.823 -0.614 0.000 0.991 173 V HN 0.952 nan 8.190 nan 0.000 0.434 174 R N 5.813 126.236 120.500 -0.129 0.000 2.215 174 R HA 0.567 4.908 4.340 0.001 0.000 0.336 174 R C -0.679 175.589 176.300 -0.054 0.000 0.996 174 R CA -0.781 55.274 56.100 -0.074 0.000 0.847 174 R CB 1.283 31.551 30.300 -0.054 0.000 1.127 174 R HN 0.645 nan 8.270 nan 0.000 0.465 175 I N 2.879 123.434 120.570 -0.025 0.000 2.556 175 I HA -0.048 4.123 4.170 0.001 0.000 0.284 175 I C 1.255 177.377 176.117 0.009 0.000 1.114 175 I CA 0.085 61.390 61.300 0.008 0.000 1.418 175 I CB 0.613 38.642 38.000 0.048 0.000 1.394 175 I HN 0.705 nan 8.210 nan 0.000 0.552 176 S N 4.271 119.979 115.700 0.013 0.000 2.561 176 S HA 0.013 4.483 4.470 0.001 0.000 0.294 176 S C 1.459 176.072 174.600 0.022 0.000 1.294 176 S CA -0.032 58.176 58.200 0.014 0.000 1.055 176 S CB 0.666 63.876 63.200 0.017 0.000 0.819 176 S HN 0.875 nan 8.310 nan 0.000 0.503 177 G N 1.149 109.959 108.800 0.017 0.000 2.450 177 G HA2 -0.209 3.752 3.960 0.001 0.000 0.220 177 G HA3 -0.209 3.752 3.960 0.001 0.000 0.220 177 G C 1.174 176.094 174.900 0.033 0.000 1.130 177 G CA 0.843 45.956 45.100 0.021 0.000 0.760 177 G HN 0.894 nan 8.290 nan 0.000 0.557 178 E N -0.334 119.887 120.200 0.035 0.000 2.106 178 E HA -0.070 4.280 4.350 0.001 0.000 0.192 178 E C 2.586 179.232 176.600 0.077 0.000 0.984 178 E CA 0.802 57.231 56.400 0.048 0.000 0.806 178 E CB 0.037 29.757 29.700 0.034 0.000 0.750 178 E HN 0.307 nan 8.360 nan 0.000 0.458 179 V N 0.755 120.710 119.914 0.069 0.000 2.346 179 V HA -0.214 3.907 4.120 0.001 0.000 0.244 179 V C 2.336 178.504 176.094 0.123 0.000 1.037 179 V CA 1.130 63.488 62.300 0.095 0.000 1.029 179 V CB -0.270 31.597 31.823 0.074 0.000 0.663 179 V HN 0.364 nan 8.190 nan 0.000 0.454 180 M N -0.046 119.600 119.600 0.078 0.000 2.159 180 M HA -0.119 4.361 4.480 0.001 0.000 0.263 180 M C 2.514 178.847 176.300 0.055 0.000 1.063 180 M CA 1.893 57.228 55.300 0.059 0.000 1.110 180 M CB -1.583 31.037 32.600 0.033 0.000 1.374 180 M HN 0.466 nan 8.290 nan 0.000 0.411 181 S N -0.164 115.571 115.700 0.058 0.000 2.359 181 S HA -0.223 4.247 4.470 0.001 0.000 0.224 181 S C 2.038 176.665 174.600 0.045 0.000 1.035 181 S CA 1.404 59.629 58.200 0.042 0.000 1.018 181 S CB -0.520 62.706 63.200 0.044 0.000 0.876 181 S HN 0.511 nan 8.310 nan 0.000 0.448 182 Y N 1.629 121.924 120.300 -0.008 0.000 2.165 182 Y HA -0.082 4.468 4.550 0.001 0.000 0.286 182 Y C 1.897 177.789 175.900 -0.014 0.000 1.155 182 Y CA 1.885 59.976 58.100 -0.015 0.000 1.164 182 Y CB -0.351 38.101 38.460 -0.013 0.000 0.978 182 Y HN 0.285 nan 8.280 nan 0.000 0.513 183 L N -0.432 120.813 121.223 0.038 0.000 2.072 183 L HA -0.150 4.191 4.340 0.001 0.000 0.205 183 L C 2.661 179.468 176.870 -0.105 0.000 1.079 183 L CA 1.156 55.984 54.840 -0.019 0.000 0.752 183 L CB -0.462 41.642 42.059 0.075 0.000 0.906 183 L HN 0.112 nan 8.230 nan 0.000 0.436 184 R N 0.256 120.713 120.500 -0.070 0.000 2.062 184 R HA -0.155 4.185 4.340 0.001 0.000 0.231 184 R C 2.147 178.381 176.300 -0.111 0.000 1.136 184 R CA 1.448 57.507 56.100 -0.068 0.000 0.948 184 R CB -0.369 29.908 30.300 -0.038 0.000 0.845 184 R HN 0.409 nan 8.270 nan 0.000 0.430 185 E N 0.492 120.606 120.200 -0.144 0.000 2.130 185 E HA -0.156 4.194 4.350 0.001 0.000 0.196 185 E C 1.128 177.598 176.600 -0.217 0.000 0.998 185 E CA 1.026 57.327 56.400 -0.166 0.000 0.806 185 E CB -0.051 29.551 29.700 -0.164 0.000 0.738 185 E HN 0.332 nan 8.360 nan 0.000 0.459 186 N N 0.647 119.150 118.700 -0.329 0.000 2.268 186 N HA 0.031 4.771 4.740 0.001 0.000 0.204 186 N C -0.539 174.867 175.510 -0.172 0.000 1.124 186 N CA 0.035 52.899 53.050 -0.311 0.000 0.838 186 N CB 0.499 38.664 38.487 -0.536 0.000 0.994 186 N HN 0.119 nan 8.380 nan 0.000 0.489 187 N N 1.495 120.121 118.700 -0.124 0.000 2.725 187 N HA -0.137 4.603 4.740 0.001 0.000 0.249 187 N C -0.821 174.668 175.510 -0.035 0.000 1.103 187 N CA 0.648 53.659 53.050 -0.065 0.000 0.707 187 N CB -1.006 37.449 38.487 -0.054 0.000 1.043 187 N HN 0.413 nan 8.380 nan 0.000 0.553 188 E N 1.307 121.487 120.200 -0.034 0.000 2.346 188 E HA 0.028 4.379 4.350 0.001 0.000 0.317 188 E C 1.447 178.073 176.600 0.043 0.000 1.404 188 E CA -0.138 56.274 56.400 0.020 0.000 1.534 188 E CB 0.239 29.960 29.700 0.036 0.000 1.309 188 E HN 0.307 nan 8.360 nan 0.000 0.499 189 Q N -0.134 119.694 119.800 0.045 0.000 2.047 189 Q HA -0.262 4.078 4.340 0.001 0.000 0.211 189 Q C 1.873 177.922 176.000 0.082 0.000 1.005 189 Q CA 1.717 57.553 55.803 0.054 0.000 0.866 189 Q CB -0.811 27.962 28.738 0.059 0.000 0.938 189 Q HN 0.566 nan 8.270 nan 0.000 0.414 190 Y N 1.391 121.689 120.300 -0.003 0.000 2.145 190 Y HA -0.193 4.357 4.550 0.001 0.000 0.286 190 Y C 2.375 178.274 175.900 -0.002 0.000 1.145 190 Y CA 1.270 59.372 58.100 0.003 0.000 1.148 190 Y CB -0.287 38.176 38.460 0.006 0.000 0.981 190 Y HN -0.099 nan 8.280 nan 0.000 0.507 191 V N 0.715 120.662 119.914 0.054 0.000 2.287 191 V HA -0.358 3.763 4.120 0.001 0.000 0.248 191 V C 2.440 178.466 176.094 -0.113 0.000 1.053 191 V CA 2.235 64.497 62.300 -0.063 0.000 1.027 191 V CB -0.769 31.073 31.823 0.032 0.000 0.646 191 V HN 0.462 nan 8.190 nan 0.000 0.447 192 I N -0.505 120.034 120.570 -0.051 0.000 2.208 192 I HA -0.283 3.887 4.170 0.001 0.000 0.245 192 I C 2.784 178.856 176.117 -0.076 0.000 1.097 192 I CA 1.780 63.053 61.300 -0.045 0.000 1.363 192 I CB -0.476 37.514 38.000 -0.018 0.000 1.051 192 I HN 0.217 nan 8.210 nan 0.000 0.413 193 R N 0.219 120.654 120.500 -0.108 0.000 2.105 193 R HA -0.187 4.153 4.340 0.001 0.000 0.239 193 R C 2.219 178.424 176.300 -0.159 0.000 1.135 193 R CA 1.980 58.008 56.100 -0.120 0.000 0.967 193 R CB -0.196 30.026 30.300 -0.130 0.000 0.861 193 R HN 0.428 nan 8.270 nan 0.000 0.442 194 C N -0.598 118.551 119.300 -0.251 0.000 2.590 194 C HA 0.173 4.633 4.460 0.001 0.000 0.272 194 C C 2.348 177.250 174.990 -0.147 0.000 1.338 194 C CA -0.397 58.468 59.018 -0.254 0.000 1.746 194 C CB -0.455 27.037 27.740 -0.414 0.000 2.020 194 C HN 0.539 nan 8.230 nan 0.000 0.531 195 I N 0.202 120.694 120.570 -0.128 0.000 2.500 195 I HA -0.042 4.129 4.170 0.001 0.000 0.252 195 I C 0.954 177.191 176.117 0.200 0.000 1.142 195 I CA 1.235 62.497 61.300 -0.063 0.000 1.451 195 I CB 0.027 37.953 38.000 -0.123 0.000 1.093 195 I HN 0.348 nan 8.210 nan 0.000 0.430 196 Q N 0.325 120.189 119.800 0.107 0.000 2.464 196 Q HA 0.226 4.567 4.340 0.001 0.000 0.256 196 Q C 0.271 176.295 176.000 0.040 0.000 1.020 196 Q CA -0.293 55.583 55.803 0.122 0.000 0.716 196 Q CB 1.519 30.281 28.738 0.040 0.000 1.230 196 Q HN 0.295 nan 8.270 nan 0.000 0.494 197 V N -0.497 119.444 119.914 0.045 0.000 3.643 197 V HA 0.275 4.395 4.120 0.001 0.000 0.280 197 V C 0.498 176.459 176.094 -0.222 0.000 1.351 197 V CA 0.451 62.702 62.300 -0.081 0.000 1.073 197 V CB 0.331 32.094 31.823 -0.100 0.000 0.863 197 V HN 0.478 nan 8.190 nan 0.000 0.436 198 S N 0.000 115.492 115.700 -0.346 0.000 2.498 198 S HA 0.000 4.470 4.470 0.001 0.000 0.327 198 S CA 0.000 57.822 58.200 -0.630 0.000 1.107 198 S CB 0.000 62.506 63.200 -1.156 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517