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 1awf_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.137 176.117 0.033 0.000 1.063 16 I CA 0.000 61.317 61.300 0.028 0.000 1.566 16 I CB 0.000 38.003 38.000 0.006 0.000 1.214 17 V N 5.646 125.587 119.914 0.045 0.000 2.394 17 V HA 0.457 4.578 4.120 0.001 0.000 0.282 17 V C 0.764 176.889 176.094 0.050 0.000 1.031 17 V CA -0.343 61.985 62.300 0.045 0.000 0.881 17 V CB 1.319 33.171 31.823 0.049 0.000 0.982 17 V HN 0.863 nan 8.190 nan 0.000 0.451 18 E N 1.857 122.080 120.200 0.038 0.000 2.637 18 E HA -0.179 4.171 4.350 0.001 0.000 0.265 18 E C 0.638 177.260 176.600 0.036 0.000 1.073 18 E CA 0.929 57.349 56.400 0.033 0.000 0.778 18 E CB -1.028 28.692 29.700 0.034 0.000 1.362 18 E HN 0.995 nan 8.360 nan 0.000 0.413 19 G N -0.567 108.250 108.800 0.029 0.000 2.695 19 G HA2 0.631 4.591 3.960 0.001 0.000 0.213 19 G HA3 0.631 4.591 3.960 0.001 0.000 0.213 19 G C -0.136 174.770 174.900 0.010 0.000 1.406 19 G CA 0.215 45.329 45.100 0.023 0.000 1.049 19 G HN 0.116 nan 8.290 nan 0.000 0.573 20 S N -1.050 114.649 115.700 -0.002 0.000 2.661 20 S HA 0.445 4.916 4.470 0.001 0.000 0.285 20 S C -1.626 172.962 174.600 -0.021 0.000 1.138 20 S CA -0.626 57.571 58.200 -0.005 0.000 0.855 20 S CB 1.797 64.997 63.200 -0.001 0.000 1.136 20 S HN 0.498 nan 8.310 nan 0.000 0.484 21 D N 1.981 122.375 120.400 -0.011 0.000 2.458 21 D HA 0.442 5.083 4.640 0.001 0.000 0.243 21 D C 0.273 176.573 176.300 -0.001 0.000 1.146 21 D CA 0.364 54.356 54.000 -0.014 0.000 0.877 21 D CB 0.414 41.227 40.800 0.021 0.000 1.176 21 D HN 0.668 nan 8.370 nan 0.000 0.461 22 A N 2.950 125.759 122.820 -0.018 0.000 2.425 22 A HA 0.149 4.469 4.320 0.001 0.000 0.242 22 A C 0.501 178.142 177.584 0.095 0.000 1.077 22 A CA -0.318 51.717 52.037 -0.002 0.000 0.781 22 A CB 0.255 19.217 19.000 -0.064 0.000 1.020 22 A HN 0.592 nan 8.150 nan 0.000 0.494 23 E N 0.598 120.801 120.200 0.005 0.000 2.374 23 E HA 0.232 4.582 4.350 0.001 0.000 0.260 23 E C -0.142 176.401 176.600 -0.094 0.000 1.101 23 E CA -0.536 55.847 56.400 -0.028 0.000 0.907 23 E CB 0.510 30.179 29.700 -0.052 0.000 1.014 23 E HN 0.479 nan 8.360 nan 0.000 0.427 24 I N 1.560 122.011 120.570 -0.198 0.000 2.710 24 I HA -0.032 4.139 4.170 0.001 0.000 0.286 24 I C 1.546 177.602 176.117 -0.101 0.000 1.181 24 I CA 0.883 62.036 61.300 -0.246 0.000 1.430 24 I CB -0.265 37.591 38.000 -0.239 0.000 1.367 24 I HN 0.944 nan 8.210 nan 0.000 0.577 25 G N 5.149 113.917 108.800 -0.053 0.000 2.196 25 G HA2 -0.356 3.605 3.960 0.001 0.000 0.268 25 G HA3 -0.356 3.605 3.960 0.001 0.000 0.268 25 G C 1.010 175.758 174.900 -0.255 0.000 0.975 25 G CA 0.717 45.760 45.100 -0.096 0.000 0.648 25 G HN 0.653 nan 8.290 nan 0.000 0.538 26 M N 0.058 119.502 119.600 -0.260 0.000 2.296 26 M HA 0.161 4.642 4.480 0.001 0.000 0.265 26 M C 1.405 177.327 176.300 -0.631 0.000 1.064 26 M CA 1.884 56.974 55.300 -0.350 0.000 1.109 26 M CB 0.196 32.650 32.600 -0.243 0.000 1.396 26 M HN 0.369 nan 8.290 nan 0.000 0.430 27 S N 0.349 115.636 115.700 -0.688 0.000 2.204 27 S HA 0.343 4.814 4.470 0.001 0.000 0.147 27 S C -2.136 171.801 174.600 -1.105 0.000 1.711 27 S CA -1.192 56.337 58.200 -1.118 0.000 1.274 27 S CB 0.630 63.443 63.200 -0.644 0.000 1.257 27 S HN 0.201 nan 8.310 nan 0.000 0.404 28 P HA 0.164 nan 4.420 nan 0.000 0.249 28 P C 0.647 177.759 177.300 -0.313 0.000 1.229 28 P CA -0.030 62.756 63.100 -0.523 0.000 0.788 28 P CB -0.384 31.107 31.700 -0.348 0.000 1.072 29 W N -0.664 120.604 121.300 -0.053 0.000 3.139 29 W HA 0.364 5.025 4.660 0.001 0.000 0.260 29 W C 0.636 177.156 176.519 0.003 0.000 1.312 29 W CA -0.533 56.785 57.345 -0.045 0.000 1.606 29 W CB -1.393 28.030 29.460 -0.063 0.000 1.118 29 W HN -0.137 nan 8.180 nan 0.000 0.675 30 Q N 2.249 122.034 119.800 -0.026 0.000 2.311 30 Q HA 0.305 4.645 4.340 0.001 0.000 0.272 30 Q C -0.720 175.398 176.000 0.196 0.000 1.012 30 Q CA 0.246 56.097 55.803 0.081 0.000 0.891 30 Q CB 0.946 29.606 28.738 -0.129 0.000 1.201 30 Q HN 0.116 nan 8.270 nan 0.000 0.391 31 V N 5.322 125.391 119.914 0.259 0.000 2.864 31 V HA 0.463 4.584 4.120 0.001 0.000 0.314 31 V C -0.390 175.933 176.094 0.382 0.000 1.073 31 V CA -0.947 61.525 62.300 0.286 0.000 0.956 31 V CB 1.957 33.911 31.823 0.218 0.000 1.023 31 V HN 0.957 nan 8.190 nan 0.000 0.435 32 M N 4.061 123.834 119.600 0.288 0.000 2.205 32 M HA 0.539 5.019 4.480 0.001 0.000 0.344 32 M C -1.387 175.017 176.300 0.172 0.000 1.085 32 M CA -0.572 54.859 55.300 0.219 0.000 1.001 32 M CB 1.111 33.642 32.600 -0.114 0.000 1.626 32 M HN 0.571 nan 8.290 nan 0.000 0.442 33 L N 5.748 127.085 121.223 0.189 0.000 2.325 33 L HA 0.347 4.687 4.340 0.001 0.000 0.284 33 L C -1.349 175.637 176.870 0.193 0.000 1.089 33 L CA -0.126 54.811 54.840 0.161 0.000 0.836 33 L CB 0.417 42.548 42.059 0.119 0.000 1.184 33 L HN 0.653 nan 8.230 nan 0.000 0.444 34 F N 4.754 124.703 119.950 -0.002 0.000 2.493 34 F HA 0.434 4.962 4.527 0.001 0.000 0.329 34 F C 0.186 175.975 175.800 -0.019 0.000 1.126 34 F CA -0.785 57.200 58.000 -0.025 0.000 0.937 34 F CB 1.146 40.117 39.000 -0.048 0.000 1.146 34 F HN 0.339 nan 8.300 nan 0.000 0.442 35 R N 4.990 125.175 120.500 -0.526 0.000 2.438 35 R HA 0.169 4.510 4.340 0.001 0.000 0.287 35 R C 0.812 176.830 176.300 -0.470 0.000 1.077 35 R CA -0.109 55.746 56.100 -0.408 0.000 1.034 35 R CB 0.834 30.923 30.300 -0.352 0.000 0.993 35 R HN 0.788 nan 8.270 nan 0.000 0.459 36 K N 3.295 123.584 120.400 -0.186 0.000 2.504 36 K HA 0.039 4.360 4.320 0.001 0.000 0.195 36 K C -1.559 174.972 176.600 -0.115 0.000 1.036 36 K CA -0.113 56.113 56.287 -0.101 0.000 0.984 36 K CB -0.478 32.005 32.500 -0.030 0.000 0.788 36 K HN 0.553 nan 8.250 nan 0.000 0.488 37 P HA -0.101 nan 4.420 nan 0.000 0.267 37 P C -0.682 176.504 177.300 -0.189 0.000 1.201 37 P CA 0.493 63.530 63.100 -0.105 0.000 0.775 37 P CB 0.442 32.095 31.700 -0.078 0.000 0.854 38 Q N 1.967 121.653 119.800 -0.190 0.000 2.262 38 Q HA 0.141 4.482 4.340 0.001 0.000 0.272 38 Q C 0.023 175.723 176.000 -0.499 0.000 1.076 38 Q CA 0.658 56.216 55.803 -0.408 0.000 0.905 38 Q CB 0.362 29.051 28.738 -0.082 0.000 1.182 38 Q HN 0.482 nan 8.270 nan 0.000 0.390 39 E N 1.494 121.198 120.200 -0.828 0.000 2.383 39 E HA 0.302 4.652 4.350 0.001 0.000 0.275 39 E C -1.042 175.306 176.600 -0.421 0.000 0.918 39 E CA -0.971 55.166 56.400 -0.439 0.000 0.764 39 E CB 1.945 31.505 29.700 -0.234 0.000 1.252 39 E HN 0.325 nan 8.360 nan 0.000 0.449 40 L N 4.284 125.486 121.223 -0.035 0.000 2.433 40 L HA 0.122 4.463 4.340 0.001 0.000 0.275 40 L C 0.157 177.042 176.870 0.024 0.000 1.128 40 L CA 0.560 55.451 54.840 0.086 0.000 0.875 40 L CB -0.053 42.075 42.059 0.115 0.000 1.171 40 L HN 0.814 nan 8.230 nan 0.000 0.463 41 L N 5.032 126.268 121.223 0.023 0.000 2.102 41 L HA 0.079 4.420 4.340 0.001 0.000 0.202 41 L C 0.718 177.626 176.870 0.063 0.000 1.076 41 L CA 0.658 55.512 54.840 0.023 0.000 0.761 41 L CB -0.006 42.054 42.059 0.002 0.000 0.921 41 L HN 0.644 nan 8.230 nan 0.000 0.444 42 c N -2.336 116.323 118.600 0.098 0.000 3.249 42 c HA 0.542 5.113 4.570 0.001 0.000 0.350 42 c C 0.452 174.649 174.090 0.178 0.000 1.431 42 c CA -1.082 55.316 56.329 0.114 0.000 1.209 42 c CB 0.816 43.361 42.510 0.057 0.000 1.546 42 c HN 0.438 nan 8.230 nan 0.000 0.450 43 G N 0.074 108.982 108.800 0.181 0.000 2.588 43 G HA2 0.814 4.774 3.960 0.001 0.000 0.281 43 G HA3 0.814 4.774 3.960 0.001 0.000 0.281 43 G C -0.455 174.554 174.900 0.180 0.000 1.236 43 G CA 0.555 45.786 45.100 0.219 0.000 0.969 43 G HN 1.783 nan 8.290 nan 0.000 0.504 44 A N -1.485 121.455 122.820 0.200 0.000 2.438 44 A HA 0.733 5.054 4.320 0.001 0.000 0.301 44 A C -0.793 176.915 177.584 0.207 0.000 1.101 44 A CA -0.110 52.038 52.037 0.185 0.000 0.621 44 A CB 0.865 19.971 19.000 0.176 0.000 1.350 44 A HN 1.408 nan 8.150 nan 0.000 0.496 45 S N -0.174 115.648 115.700 0.204 0.000 2.547 45 S HA 0.629 5.099 4.470 0.001 0.000 0.281 45 S C -1.339 173.387 174.600 0.210 0.000 1.118 45 S CA -0.457 57.875 58.200 0.220 0.000 0.947 45 S CB 1.057 64.366 63.200 0.182 0.000 1.053 45 S HN 0.769 nan 8.310 nan 0.000 0.482 46 L N 6.270 127.629 121.223 0.226 0.000 2.278 46 L HA 0.458 4.798 4.340 0.001 0.000 0.287 46 L C 0.588 177.537 176.870 0.131 0.000 1.072 46 L CA -0.083 54.865 54.840 0.180 0.000 0.819 46 L CB 0.809 42.954 42.059 0.144 0.000 1.176 46 L HN 0.873 nan 8.230 nan 0.000 0.435 47 I N 0.846 121.505 120.570 0.149 0.000 4.181 47 I HA 0.227 4.398 4.170 0.001 0.000 0.331 47 I C 0.639 176.827 176.117 0.118 0.000 1.312 47 I CA -0.075 61.283 61.300 0.096 0.000 1.146 47 I CB 0.620 38.677 38.000 0.095 0.000 1.074 47 I HN 0.535 nan 8.210 nan 0.000 0.402 48 S N 0.525 116.353 115.700 0.213 0.000 2.800 48 S HA 0.183 4.654 4.470 0.001 0.000 0.293 48 S C 0.068 174.905 174.600 0.396 0.000 1.209 48 S CA 0.042 58.410 58.200 0.279 0.000 0.884 48 S CB 0.582 63.970 63.200 0.315 0.000 1.244 48 S HN 0.317 nan 8.310 nan 0.000 0.540 49 D N 0.196 120.861 120.400 0.441 0.000 2.348 49 D HA -0.061 4.580 4.640 0.001 0.000 0.216 49 D C 1.116 177.530 176.300 0.189 0.000 0.970 49 D CA 0.595 54.805 54.000 0.350 0.000 0.889 49 D CB -0.252 40.577 40.800 0.049 0.000 0.912 49 D HN 0.730 nan 8.370 nan 0.000 0.524 50 R N -1.632 118.964 120.500 0.161 0.000 2.569 50 R HA 0.270 4.611 4.340 0.001 0.000 0.422 50 R C -1.088 175.080 176.300 -0.219 0.000 0.980 50 R CA -0.733 55.342 56.100 -0.042 0.000 1.164 50 R CB -0.645 29.569 30.300 -0.142 0.000 1.520 50 R HN -0.058 nan 8.270 nan 0.000 0.567 51 W N 1.108 122.483 121.300 0.126 0.000 2.683 51 W HA 0.523 5.184 4.660 0.001 0.000 0.329 51 W C -0.773 175.814 176.519 0.115 0.000 1.037 51 W CA -0.820 56.591 57.345 0.111 0.000 1.232 51 W CB 2.265 31.772 29.460 0.079 0.000 1.390 51 W HN -0.268 nan 8.180 nan 0.000 0.465 52 V N 4.912 125.054 119.914 0.380 0.000 2.555 52 V HA 0.428 4.548 4.120 0.001 0.000 0.302 52 V C -0.726 175.544 176.094 0.294 0.000 1.038 52 V CA -1.076 61.396 62.300 0.287 0.000 0.887 52 V CB 1.554 33.504 31.823 0.213 0.000 0.991 52 V HN 0.336 nan 8.190 nan 0.000 0.434 53 L N 4.325 125.693 121.223 0.242 0.000 2.295 53 L HA 0.817 5.158 4.340 0.001 0.000 0.285 53 L C 0.032 177.018 176.870 0.194 0.000 1.035 53 L CA 1.023 55.998 54.840 0.226 0.000 0.806 53 L CB 1.634 43.810 42.059 0.196 0.000 1.214 53 L HN 0.862 nan 8.230 nan 0.000 0.426 54 T N 3.015 117.677 114.554 0.181 0.000 2.696 54 T HA 0.813 5.164 4.350 0.001 0.000 0.291 54 T C -1.188 173.550 174.700 0.062 0.000 1.095 54 T CA -0.113 62.057 62.100 0.116 0.000 1.026 54 T CB 1.299 70.223 68.868 0.093 0.000 1.390 54 T HN 0.830 nan 8.240 nan 0.000 0.513 55 A N 0.779 123.577 122.820 -0.036 0.000 2.366 55 A HA 0.672 4.993 4.320 0.001 0.000 0.272 55 A C 1.527 178.971 177.584 -0.234 0.000 1.135 55 A CA 0.272 52.226 52.037 -0.138 0.000 0.804 55 A CB 0.088 18.919 19.000 -0.282 0.000 1.064 55 A HN 1.154 nan 8.150 nan 0.000 0.499 56 A N 1.695 124.339 122.820 -0.293 0.000 1.948 56 A HA -0.221 4.100 4.320 0.001 0.000 0.220 56 A C 1.833 179.174 177.584 -0.404 0.000 1.177 56 A CA 1.946 53.710 52.037 -0.456 0.000 0.636 56 A CB -1.122 17.293 19.000 -0.975 0.000 0.815 56 A HN 1.143 nan 8.150 nan 0.000 0.449 57 H N -1.654 117.245 119.070 -0.286 0.000 2.543 57 H HA -0.117 4.440 4.556 0.001 0.000 0.286 57 H C 1.776 177.120 175.328 0.026 0.000 1.037 57 H CA 1.369 57.425 56.048 0.014 0.000 1.250 57 H CB -0.726 29.131 29.762 0.160 0.000 1.373 57 H HN 0.443 nan 8.280 nan 0.000 0.580 58 c N 1.074 119.490 118.600 -0.307 0.000 2.432 58 c HA 0.152 4.722 4.570 0.001 0.000 0.280 58 c C 1.541 175.611 174.090 -0.033 0.000 1.353 58 c CA -0.034 56.206 56.329 -0.147 0.000 1.766 58 c CB -0.748 41.660 42.510 -0.170 0.000 1.924 58 c HN 0.352 nan 8.230 nan 0.000 0.509 59 L N -0.033 121.168 121.223 -0.037 0.000 2.331 59 L HA 0.469 4.809 4.340 0.001 0.000 0.268 59 L C 0.646 177.517 176.870 0.001 0.000 1.015 59 L CA -0.208 54.625 54.840 -0.012 0.000 0.807 59 L CB 1.101 43.154 42.059 -0.009 0.000 1.293 59 L HN 0.098 nan 8.230 nan 0.000 0.451 60 T N -3.722 110.815 114.554 -0.029 0.000 2.922 60 T HA 0.315 4.665 4.350 0.001 0.000 0.281 60 T C 0.654 175.334 174.700 -0.032 0.000 1.005 60 T CA -0.691 61.389 62.100 -0.033 0.000 0.982 60 T CB 1.421 70.267 68.868 -0.036 0.000 1.158 60 T HN 0.496 nan 8.240 nan 0.000 0.566 61 E N 0.590 120.765 120.200 -0.042 0.000 2.085 61 E HA -0.101 4.250 4.350 0.001 0.000 0.194 61 E C 1.727 178.310 176.600 -0.028 0.000 0.994 61 E CA 1.528 57.905 56.400 -0.039 0.000 0.801 61 E CB -0.522 29.144 29.700 -0.057 0.000 0.743 61 E HN 0.691 nan 8.360 nan 0.000 0.453 62 N N 0.686 119.368 118.700 -0.030 0.000 2.571 62 N HA -0.064 4.677 4.740 0.001 0.000 0.189 62 N C 0.490 175.988 175.510 -0.021 0.000 1.154 62 N CA 0.367 53.403 53.050 -0.023 0.000 0.907 62 N CB 0.225 38.698 38.487 -0.024 0.000 0.977 62 N HN 0.104 nan 8.380 nan 0.000 0.449 63 D N 0.125 120.510 120.400 -0.024 0.000 2.312 63 D HA 0.039 4.679 4.640 0.001 0.000 0.211 63 D C 0.123 176.407 176.300 -0.027 0.000 0.964 63 D CA 0.799 54.781 54.000 -0.030 0.000 0.877 63 D CB 0.451 41.231 40.800 -0.033 0.000 0.924 63 D HN 0.267 nan 8.370 nan 0.000 0.515 64 L N 0.356 121.574 121.223 -0.009 0.000 2.388 64 L HA 0.462 4.803 4.340 0.001 0.000 0.264 64 L C -0.539 176.359 176.870 0.045 0.000 0.998 64 L CA -0.763 54.084 54.840 0.012 0.000 0.817 64 L CB 2.621 44.691 42.059 0.019 0.000 1.338 64 L HN -0.323 nan 8.230 nan 0.000 0.414 65 L N 2.021 123.301 121.223 0.095 0.000 2.346 65 L HA 0.608 4.949 4.340 0.001 0.000 0.274 65 L C -0.658 176.295 176.870 0.138 0.000 1.007 65 L CA -0.980 53.937 54.840 0.127 0.000 0.818 65 L CB 2.451 44.628 42.059 0.196 0.000 1.284 65 L HN 0.248 nan 8.230 nan 0.000 0.424 66 V N 3.311 123.285 119.914 0.101 0.000 2.407 66 V HA 0.413 4.534 4.120 0.001 0.000 0.278 66 V C -0.093 176.049 176.094 0.080 0.000 1.037 66 V CA -0.477 61.885 62.300 0.103 0.000 0.900 66 V CB 1.467 33.347 31.823 0.095 0.000 0.983 66 V HN 0.680 nan 8.190 nan 0.000 0.459 67 R N 5.845 126.384 120.500 0.066 0.000 2.360 67 R HA 0.672 5.013 4.340 0.001 0.000 0.318 67 R C -1.113 175.224 176.300 0.061 0.000 0.950 67 R CA -0.433 55.678 56.100 0.017 0.000 0.837 67 R CB 1.739 31.973 30.300 -0.110 0.000 1.165 67 R HN 0.587 nan 8.270 nan 0.000 0.458 68 I N 0.878 121.494 120.570 0.078 0.000 2.493 68 I HA 0.454 4.625 4.170 0.001 0.000 0.298 68 I C 0.996 177.174 176.117 0.102 0.000 0.998 68 I CA -0.524 60.846 61.300 0.116 0.000 1.137 68 I CB 2.044 40.122 38.000 0.130 0.000 1.310 68 I HN 0.917 nan 8.210 nan 0.000 0.445 69 G N 3.705 112.578 108.800 0.122 0.000 2.176 69 G HA2 -0.200 3.761 3.960 0.001 0.000 0.232 69 G HA3 -0.200 3.761 3.960 0.001 0.000 0.232 69 G C 0.135 175.074 174.900 0.066 0.000 0.986 69 G CA -0.465 44.699 45.100 0.107 0.000 0.643 69 G HN 0.580 nan 8.290 nan 0.000 0.522 70 K N -0.860 119.621 120.400 0.135 0.000 2.126 70 K HA 0.578 4.898 4.320 0.001 0.000 0.257 70 K C 0.734 177.555 176.600 0.369 0.000 1.007 70 K CA -0.179 56.205 56.287 0.162 0.000 0.928 70 K CB 1.223 33.748 32.500 0.041 0.000 1.013 70 K HN 0.318 nan 8.250 nan 0.000 0.473 71 H N -0.198 118.968 119.070 0.161 0.000 2.027 71 H HA 0.096 4.652 4.556 0.001 0.000 0.209 71 H C 0.074 175.605 175.328 0.337 0.000 0.903 71 H CA 0.256 56.433 56.048 0.216 0.000 1.078 71 H CB 0.236 30.011 29.762 0.021 0.000 1.248 71 H HN 0.492 nan 8.280 nan 0.000 0.432 72 S N 1.269 117.029 115.700 0.100 0.000 2.544 72 S HA -0.020 4.451 4.470 0.001 0.000 0.290 72 S C 1.569 176.066 174.600 -0.171 0.000 1.276 72 S CA 0.097 58.287 58.200 -0.016 0.000 1.075 72 S CB 0.335 63.513 63.200 -0.036 0.000 0.849 72 S HN 0.545 nan 8.310 nan 0.000 0.494 73 R N 2.631 123.004 120.500 -0.211 0.000 2.083 73 R HA -0.109 4.232 4.340 0.001 0.000 0.237 73 R C 1.951 178.022 176.300 -0.381 0.000 1.137 73 R CA 2.275 58.057 56.100 -0.530 0.000 0.951 73 R CB -0.606 29.585 30.300 -0.182 0.000 0.851 73 R HN 0.849 nan 8.270 nan 0.000 0.434 74 T N -1.878 112.561 114.554 -0.192 0.000 3.015 74 T HA 0.095 4.446 4.350 0.001 0.000 0.250 74 T C 0.815 175.452 174.700 -0.105 0.000 1.057 74 T CA -0.393 61.632 62.100 -0.125 0.000 1.066 74 T CB -0.079 68.758 68.868 -0.052 0.000 0.959 74 T HN 0.335 nan 8.240 nan 0.000 0.488 75 R N -0.093 120.348 120.500 -0.099 0.000 2.560 75 R HA 0.473 4.813 4.340 0.001 0.000 0.270 75 R C -0.020 176.249 176.300 -0.052 0.000 1.074 75 R CA -0.849 55.216 56.100 -0.058 0.000 1.140 75 R CB 0.299 30.571 30.300 -0.047 0.000 1.073 75 R HN 0.190 nan 8.270 nan 0.000 0.527 76 Y N 0.662 120.879 120.300 -0.138 0.000 2.455 76 Y HA 0.187 4.738 4.550 0.001 0.000 0.398 76 Y C 1.295 177.131 175.900 -0.108 0.000 1.386 76 Y CA -0.357 57.658 58.100 -0.141 0.000 1.816 76 Y CB 0.689 39.076 38.460 -0.121 0.000 1.740 76 Y HN 0.802 nan 8.280 nan 0.000 0.612 77 R N -0.829 119.294 120.500 -0.628 0.000 3.062 77 R HA 0.237 4.578 4.340 0.001 0.000 0.161 77 R C -0.027 176.084 176.300 -0.315 0.000 0.778 77 R CA 0.465 56.226 56.100 -0.564 0.000 1.168 77 R CB -0.021 30.140 30.300 -0.232 0.000 1.618 77 R HN 0.749 nan 8.270 nan 0.000 0.566 78 N N 0.118 118.695 118.700 -0.204 0.000 2.328 78 N HA 0.294 5.034 4.740 0.001 0.000 0.247 78 N C 0.437 175.890 175.510 -0.095 0.000 1.165 78 N CA -0.072 52.909 53.050 -0.115 0.000 0.873 78 N CB 0.949 39.408 38.487 -0.048 0.000 1.125 78 N HN 0.199 nan 8.380 nan 0.000 0.513 79 I N -0.134 120.330 120.570 -0.178 0.000 3.366 79 I HA 0.022 4.192 4.170 0.001 0.000 0.267 79 I C 0.926 176.984 176.117 -0.098 0.000 1.149 79 I CA 0.081 61.279 61.300 -0.171 0.000 1.436 79 I CB 0.203 37.966 38.000 -0.396 0.000 1.379 79 I HN 0.186 nan 8.210 nan 0.000 0.460 80 E N 3.128 123.228 120.200 -0.167 0.000 2.374 80 E HA 0.198 4.549 4.350 0.001 0.000 0.260 80 E C -0.268 176.324 176.600 -0.013 0.000 1.101 80 E CA -0.474 55.876 56.400 -0.084 0.000 0.907 80 E CB 1.273 30.899 29.700 -0.124 0.000 1.014 80 E HN -0.090 nan 8.360 nan 0.000 0.427 81 K N 3.035 123.460 120.400 0.041 0.000 2.324 81 K HA 0.381 4.702 4.320 0.001 0.000 0.253 81 K C -1.199 175.446 176.600 0.075 0.000 0.932 81 K CA -0.814 55.517 56.287 0.072 0.000 0.799 81 K CB 1.268 33.822 32.500 0.090 0.000 1.154 81 K HN 0.655 nan 8.250 nan 0.000 0.425 82 I N 2.444 123.064 120.570 0.083 0.000 2.354 82 I HA 0.236 4.407 4.170 0.001 0.000 0.292 82 I C -0.060 176.088 176.117 0.052 0.000 0.989 82 I CA -0.578 60.758 61.300 0.060 0.000 1.188 82 I CB 1.908 39.935 38.000 0.046 0.000 1.342 82 I HN 0.356 nan 8.210 nan 0.000 0.457 83 S N 6.615 122.347 115.700 0.053 0.000 2.532 83 S HA 0.631 5.102 4.470 0.001 0.000 0.301 83 S C -0.266 174.356 174.600 0.036 0.000 1.083 83 S CA -0.807 57.419 58.200 0.044 0.000 1.025 83 S CB 2.076 65.304 63.200 0.048 0.000 1.056 83 S HN 0.459 nan 8.310 nan 0.000 0.494 84 M N 2.271 121.882 119.600 0.019 0.000 2.288 84 M HA 0.411 4.892 4.480 0.001 0.000 0.334 84 M C -0.827 175.469 176.300 -0.007 0.000 1.150 84 M CA -0.360 54.944 55.300 0.008 0.000 1.118 84 M CB 0.459 33.058 32.600 -0.002 0.000 1.501 84 M HN 0.371 nan 8.290 nan 0.000 0.462 85 L N 1.474 122.690 121.223 -0.012 0.000 2.312 85 L HA 0.229 4.570 4.340 0.001 0.000 0.281 85 L C 1.161 177.995 176.870 -0.060 0.000 1.070 85 L CA -0.057 54.764 54.840 -0.032 0.000 0.805 85 L CB 1.069 43.117 42.059 -0.019 0.000 1.174 85 L HN 0.842 nan 8.230 nan 0.000 0.434 86 E N 1.698 121.842 120.200 -0.094 0.000 2.166 86 E HA 0.072 4.422 4.350 0.001 0.000 0.192 86 E C 0.077 176.589 176.600 -0.146 0.000 0.967 86 E CA 0.572 56.901 56.400 -0.119 0.000 0.840 86 E CB 0.759 30.368 29.700 -0.152 0.000 0.795 86 E HN 0.308 nan 8.360 nan 0.000 0.470 87 K N 0.875 121.184 120.400 -0.152 0.000 2.535 87 K HA 0.370 4.691 4.320 0.001 0.000 0.251 87 K C -1.267 175.218 176.600 -0.191 0.000 0.942 87 K CA -0.510 55.646 56.287 -0.219 0.000 0.798 87 K CB 1.666 34.018 32.500 -0.246 0.000 1.267 87 K HN 0.026 nan 8.250 nan 0.000 0.434 88 I N 3.779 124.196 120.570 -0.255 0.000 2.353 88 I HA 0.276 4.446 4.170 0.001 0.000 0.293 88 I C -0.747 175.167 176.117 -0.339 0.000 0.992 88 I CA -0.796 60.422 61.300 -0.138 0.000 1.268 88 I CB 0.667 38.638 38.000 -0.049 0.000 1.387 88 I HN 0.414 nan 8.210 nan 0.000 0.478 89 Y N 6.344 126.785 120.300 0.235 0.000 2.332 89 Y HA 0.512 5.062 4.550 0.001 0.000 0.326 89 Y C -0.084 176.076 175.900 0.434 0.000 0.978 89 Y CA -0.568 57.727 58.100 0.326 0.000 1.205 89 Y CB 1.155 39.834 38.460 0.366 0.000 1.131 89 Y HN 0.341 nan 8.280 nan 0.000 0.462 90 I N 3.089 123.901 120.570 0.404 0.000 2.428 90 I HA 0.170 4.341 4.170 0.001 0.000 0.296 90 I C 0.489 176.665 176.117 0.098 0.000 0.985 90 I CA -0.892 60.544 61.300 0.226 0.000 1.260 90 I CB 0.764 38.849 38.000 0.142 0.000 1.389 90 I HN 0.591 nan 8.210 nan 0.000 0.484 91 H N 8.122 126.927 119.070 -0.443 0.000 3.094 91 H HA 0.006 4.562 4.556 0.001 0.000 0.320 91 H C -1.558 173.637 175.328 -0.223 0.000 1.000 91 H CA -0.819 54.746 56.048 -0.804 0.000 1.413 91 H CB 1.222 30.439 29.762 -0.907 0.000 1.405 91 H HN 0.388 nan 8.280 nan 0.000 0.586 92 P HA -0.133 nan 4.420 nan 0.000 0.219 92 P C 0.373 177.736 177.300 0.105 0.000 1.146 92 P CA 1.324 64.411 63.100 -0.021 0.000 0.808 92 P CB 0.249 31.914 31.700 -0.059 0.000 0.779 93 R N -1.458 119.203 120.500 0.269 0.000 2.609 93 R HA 0.140 4.480 4.340 0.001 0.000 0.326 93 R C 0.207 176.590 176.300 0.140 0.000 1.090 93 R CA -0.743 55.471 56.100 0.191 0.000 1.072 93 R CB -0.464 29.925 30.300 0.149 0.000 1.330 93 R HN 0.137 nan 8.270 nan 0.000 0.572 94 Y N 2.067 122.410 120.300 0.072 0.000 2.721 94 Y HA -0.044 4.506 4.550 0.001 0.000 0.329 94 Y C -0.012 175.895 175.900 0.012 0.000 1.211 94 Y CA -0.524 57.586 58.100 0.016 0.000 1.512 94 Y CB 0.189 38.700 38.460 0.084 0.000 1.249 94 Y HN -0.059 nan 8.280 nan 0.000 0.549 95 N N 8.535 127.084 118.700 -0.252 0.000 2.955 95 N HA 0.038 4.778 4.740 0.001 0.000 0.242 95 N C -0.188 174.984 175.510 -0.563 0.000 1.123 95 N CA -0.652 52.125 53.050 -0.455 0.000 0.949 95 N CB -0.210 38.117 38.487 -0.266 0.000 1.214 95 N HN 0.837 nan 8.380 nan 0.000 0.504 96 W N 4.432 125.231 121.300 -0.835 0.000 2.888 96 W HA 0.097 4.758 4.660 0.001 0.000 0.412 96 W C 0.784 177.130 176.519 -0.288 0.000 0.916 96 W CA -0.370 56.632 57.345 -0.572 0.000 2.070 96 W CB -0.877 28.257 29.460 -0.543 0.000 0.838 96 W HN 0.522 nan 8.180 nan 0.000 0.717 97 E N 2.547 122.553 120.200 -0.323 0.000 2.068 97 E HA -0.351 3.999 4.350 0.001 0.000 0.207 97 E C 1.097 177.533 176.600 -0.274 0.000 1.032 97 E CA 2.315 58.565 56.400 -0.250 0.000 0.839 97 E CB -0.764 28.802 29.700 -0.223 0.000 0.758 97 E HN 0.352 nan 8.360 nan 0.000 0.457 98 N N 0.272 118.806 118.700 -0.277 0.000 2.170 98 N HA 0.110 4.850 4.740 0.001 0.000 0.222 98 N C 0.241 175.522 175.510 -0.382 0.000 1.218 98 N CA 0.156 52.980 53.050 -0.377 0.000 0.889 98 N CB 0.281 38.586 38.487 -0.304 0.000 1.083 98 N HN 0.327 nan 8.380 nan 0.000 0.520 99 L N -0.313 120.797 121.223 -0.189 0.000 4.040 99 L HA -0.235 4.106 4.340 0.001 0.000 0.410 99 L C -0.561 176.406 176.870 0.162 0.000 1.187 99 L CA 0.593 55.473 54.840 0.067 0.000 0.956 99 L CB -1.985 40.134 42.059 0.101 0.000 2.022 99 L HN 0.210 nan 8.230 nan 0.000 0.897 100 D N 1.327 121.758 120.400 0.051 0.000 2.455 100 D HA 0.191 4.832 4.640 0.001 0.000 0.241 100 D C 0.969 177.316 176.300 0.078 0.000 1.138 100 D CA 0.469 54.503 54.000 0.056 0.000 0.877 100 D CB 0.421 41.204 40.800 -0.028 0.000 1.187 100 D HN 0.209 nan 8.370 nan 0.000 0.451 101 R N 1.460 121.960 120.500 0.001 0.000 3.332 101 R HA -0.217 4.124 4.340 0.001 0.000 0.263 101 R C -0.803 175.473 176.300 -0.039 0.000 1.053 101 R CA 0.514 56.518 56.100 -0.160 0.000 0.705 101 R CB -1.716 28.294 30.300 -0.484 0.000 1.166 101 R HN 0.435 nan 8.270 nan 0.000 0.427 102 D N 1.331 121.775 120.400 0.073 0.000 2.508 102 D HA 0.385 5.026 4.640 0.001 0.000 0.224 102 D C -0.295 175.980 176.300 -0.042 0.000 1.171 102 D CA 0.076 54.093 54.000 0.030 0.000 1.006 102 D CB 0.217 41.148 40.800 0.218 0.000 1.073 102 D HN 0.368 nan 8.370 nan 0.000 0.513 103 I N 1.422 121.911 120.570 -0.134 0.000 2.775 103 I HA 0.655 4.826 4.170 0.001 0.000 0.295 103 I C -1.830 174.280 176.117 -0.012 0.000 1.287 103 I CA -0.585 60.703 61.300 -0.021 0.000 1.029 103 I CB 1.716 39.754 38.000 0.064 0.000 1.282 103 I HN 0.320 nan 8.210 nan 0.000 0.426 104 A N 7.164 130.088 122.820 0.173 0.000 2.549 104 A HA 0.784 5.104 4.320 0.001 0.000 0.297 104 A C -2.022 175.821 177.584 0.432 0.000 1.061 104 A CA -0.492 51.745 52.037 0.334 0.000 0.690 104 A CB 1.648 20.752 19.000 0.174 0.000 1.287 104 A HN 0.613 nan 8.150 nan 0.000 0.402 105 L N 1.818 123.386 121.223 0.575 0.000 2.317 105 L HA 0.673 5.014 4.340 0.001 0.000 0.281 105 L C -0.310 176.907 176.870 0.578 0.000 1.024 105 L CA -0.149 54.995 54.840 0.506 0.000 0.810 105 L CB 1.649 43.912 42.059 0.340 0.000 1.240 105 L HN 0.739 nan 8.230 nan 0.000 0.427 106 M N 4.086 123.986 119.600 0.500 0.000 2.259 106 M HA 0.384 4.865 4.480 0.001 0.000 0.304 106 M C -0.772 175.644 176.300 0.193 0.000 1.019 106 M CA -0.642 54.863 55.300 0.342 0.000 0.922 106 M CB 2.204 34.919 32.600 0.192 0.000 1.600 106 M HN 0.392 nan 8.290 nan 0.000 0.433 107 K N 4.241 124.617 120.400 -0.041 0.000 2.185 107 K HA 0.696 5.016 4.320 0.001 0.000 0.269 107 K C -1.397 175.021 176.600 -0.304 0.000 0.987 107 K CA -0.591 55.359 56.287 -0.562 0.000 0.865 107 K CB 1.210 32.973 32.500 -1.228 0.000 1.090 107 K HN 0.729 nan 8.250 nan 0.000 0.450 108 L N 3.546 124.596 121.223 -0.289 0.000 2.418 108 L HA 0.176 4.517 4.340 0.001 0.000 0.265 108 L C 1.443 178.240 176.870 -0.122 0.000 1.143 108 L CA -0.685 54.075 54.840 -0.132 0.000 0.809 108 L CB 0.879 42.901 42.059 -0.062 0.000 1.124 108 L HN 0.817 nan 8.230 nan 0.000 0.456 109 K N 1.719 122.078 120.400 -0.069 0.000 2.026 109 K HA -0.030 4.290 4.320 0.001 0.000 0.208 109 K C -0.092 176.485 176.600 -0.038 0.000 1.048 109 K CA 1.708 57.962 56.287 -0.055 0.000 0.929 109 K CB 0.234 32.714 32.500 -0.032 0.000 0.713 109 K HN 0.442 nan 8.250 nan 0.000 0.439 110 K N 0.359 120.744 120.400 -0.026 0.000 2.422 110 K HA 0.351 4.671 4.320 0.001 0.000 0.251 110 K C -2.700 173.894 176.600 -0.011 0.000 0.933 110 K CA -2.343 53.935 56.287 -0.015 0.000 0.798 110 K CB 1.882 34.379 32.500 -0.005 0.000 1.238 110 K HN -0.176 nan 8.250 nan 0.000 0.428 111 P HA -0.050 nan 4.420 nan 0.000 0.265 111 P C -0.366 176.938 177.300 0.007 0.000 1.193 111 P CA -0.462 62.635 63.100 -0.005 0.000 0.765 111 P CB 0.446 32.129 31.700 -0.029 0.000 0.823 112 V N 0.399 120.348 119.914 0.058 0.000 2.785 112 V HA 0.724 4.845 4.120 0.001 0.000 0.300 112 V C 0.104 176.201 176.094 0.005 0.000 1.062 112 V CA -1.073 61.280 62.300 0.088 0.000 1.029 112 V CB 0.794 32.735 31.823 0.196 0.000 1.024 112 V HN 0.600 nan 8.190 nan 0.000 0.477 113 A N 3.704 126.541 122.820 0.028 0.000 2.309 113 A HA 0.768 5.089 4.320 0.001 0.000 0.298 113 A C -0.356 177.330 177.584 0.169 0.000 1.165 113 A CA -0.480 51.530 52.037 -0.046 0.000 0.821 113 A CB 0.076 19.065 19.000 -0.017 0.000 1.102 113 A HN 0.687 nan 8.150 nan 0.000 0.500 114 F N 1.279 121.268 119.950 0.065 0.000 2.380 114 F HA 0.607 5.135 4.527 0.001 0.000 0.325 114 F C 1.259 177.099 175.800 0.067 0.000 1.136 114 F CA -0.358 57.697 58.000 0.092 0.000 1.171 114 F CB 0.975 40.061 39.000 0.144 0.000 1.230 114 F HN 0.779 nan 8.300 nan 0.000 0.554 115 S N -0.757 115.107 115.700 0.273 0.000 2.703 115 S HA 0.307 4.777 4.470 0.001 0.000 0.273 115 S C -0.097 174.446 174.600 -0.095 0.000 1.178 115 S CA -0.756 57.485 58.200 0.068 0.000 0.838 115 S CB 1.148 64.396 63.200 0.080 0.000 1.178 115 S HN 0.322 nan 8.310 nan 0.000 0.494 116 D N -0.100 120.075 120.400 -0.374 0.000 2.309 116 D HA 0.058 4.699 4.640 0.001 0.000 0.212 116 D C 0.576 176.541 176.300 -0.558 0.000 0.968 116 D CA 1.474 55.122 54.000 -0.587 0.000 0.882 116 D CB -0.265 39.970 40.800 -0.942 0.000 0.918 116 D HN 0.573 nan 8.370 nan 0.000 0.503 117 Y N -0.866 119.417 120.300 -0.029 0.000 2.430 117 Y HA 0.376 4.927 4.550 0.001 0.000 0.248 117 Y C 0.630 176.505 175.900 -0.041 0.000 1.108 117 Y CA -0.341 57.725 58.100 -0.057 0.000 1.264 117 Y CB 0.846 39.282 38.460 -0.041 0.000 1.172 117 Y HN -0.180 nan 8.280 nan 0.000 0.520 118 I N 0.680 121.319 120.570 0.115 0.000 2.476 118 I HA 0.320 4.491 4.170 0.001 0.000 0.281 118 I C -1.333 174.811 176.117 0.045 0.000 1.040 118 I CA -0.450 60.915 61.300 0.108 0.000 1.094 118 I CB 1.363 39.485 38.000 0.202 0.000 1.219 118 I HN 0.018 nan 8.210 nan 0.000 0.450 119 H N 7.255 126.188 119.070 -0.229 0.000 3.087 119 H HA 0.414 4.970 4.556 0.001 0.000 0.348 119 H C -2.920 172.277 175.328 -0.219 0.000 1.092 119 H CA -1.081 54.715 56.048 -0.419 0.000 1.285 119 H CB 3.061 32.721 29.762 -0.171 0.000 1.875 119 H HN 0.199 nan 8.280 nan 0.000 0.512 120 P HA 0.076 nan 4.420 nan 0.000 0.272 120 P C -0.454 176.793 177.300 -0.089 0.000 1.223 120 P CA -0.227 62.690 63.100 -0.306 0.000 0.784 120 P CB 1.696 33.166 31.700 -0.384 0.000 0.923 121 V N 2.886 122.737 119.914 -0.105 0.000 2.863 121 V HA 0.222 4.343 4.120 0.001 0.000 0.307 121 V C -0.010 175.885 176.094 -0.331 0.000 1.061 121 V CA -0.442 61.582 62.300 -0.461 0.000 1.024 121 V CB 1.205 32.465 31.823 -0.938 0.000 1.049 121 V HN 0.708 nan 8.190 nan 0.000 0.471 122 C N 5.300 124.339 119.300 -0.435 0.000 2.539 122 C HA 0.467 4.927 4.460 0.001 0.000 0.392 122 C C 0.270 175.187 174.990 -0.122 0.000 1.269 122 C CA -0.939 57.873 59.018 -0.345 0.000 2.250 122 C CB -0.256 27.014 27.740 -0.784 0.000 2.584 122 C HN 0.710 nan 8.230 nan 0.000 0.589 123 L N 4.570 125.813 121.223 0.034 0.000 2.350 123 L HA 0.384 4.725 4.340 0.001 0.000 0.275 123 L C -1.780 175.278 176.870 0.313 0.000 1.099 123 L CA -1.254 53.687 54.840 0.168 0.000 0.808 123 L CB 0.655 42.790 42.059 0.125 0.000 1.149 123 L HN 0.464 nan 8.230 nan 0.000 0.442 124 P HA 0.148 nan 4.420 nan 0.000 0.277 124 P C -1.602 175.769 177.300 0.118 0.000 1.240 124 P CA -0.498 62.690 63.100 0.146 0.000 0.798 124 P CB 0.907 32.635 31.700 0.047 0.000 0.979 125 D N 0.305 120.658 120.400 -0.078 0.000 2.326 125 D HA 0.262 4.903 4.640 0.001 0.000 0.251 125 D C 1.269 177.221 176.300 -0.581 0.000 1.023 125 D CA -0.870 53.048 54.000 -0.137 0.000 0.966 125 D CB 0.729 41.493 40.800 -0.059 0.000 1.156 125 D HN 0.076 nan 8.370 nan 0.000 0.494 126 R N 0.501 120.586 120.500 -0.692 0.000 2.190 126 R HA -0.313 4.027 4.340 0.001 0.000 0.255 126 R C 1.612 177.601 176.300 -0.518 0.000 1.143 126 R CA 2.413 58.009 56.100 -0.841 0.000 0.965 126 R CB -0.535 29.622 30.300 -0.238 0.000 0.889 126 R HN 0.690 nan 8.270 nan 0.000 0.448 127 E N -0.877 119.131 120.200 -0.320 0.000 2.230 127 E HA 0.019 4.370 4.350 0.001 0.000 0.192 127 E C -0.363 176.074 176.600 -0.271 0.000 0.987 127 E CA 0.787 57.042 56.400 -0.242 0.000 0.841 127 E CB 0.214 29.820 29.700 -0.156 0.000 0.783 127 E HN 0.309 nan 8.360 nan 0.000 0.481 128 T N 1.879 116.227 114.554 -0.345 0.000 2.784 128 T HA 0.107 4.458 4.350 0.001 0.000 0.291 128 T C 0.344 174.827 174.700 -0.362 0.000 0.942 128 T CA 0.186 62.041 62.100 -0.408 0.000 1.161 128 T CB 0.693 69.163 68.868 -0.664 0.000 0.885 128 T HN 0.177 nan 8.240 nan 0.000 0.534 129 L N 2.307 123.489 121.223 -0.069 0.000 2.462 129 L HA -0.136 4.204 4.340 0.001 0.000 0.463 129 L C 0.734 177.568 176.870 -0.059 0.000 0.716 129 L CA 0.928 55.794 54.840 0.043 0.000 2.997 129 L CB -1.175 40.852 42.059 -0.053 0.000 0.811 129 L HN 0.662 nan 8.230 nan 0.000 0.710 130 L N 1.837 122.937 121.223 -0.205 0.000 2.384 130 L HA 0.183 4.523 4.340 0.001 0.000 0.258 130 L C 0.427 177.076 176.870 -0.369 0.000 1.266 130 L CA 0.497 55.144 54.840 -0.322 0.000 1.162 130 L CB -0.154 41.682 42.059 -0.371 0.000 1.375 130 L HN 0.323 nan 8.230 nan 0.000 0.420 131 Q N 1.168 120.669 119.800 -0.498 0.000 2.451 131 Q HA 0.587 4.928 4.340 0.001 0.000 0.281 131 Q C -0.535 175.157 176.000 -0.514 0.000 1.099 131 Q CA -0.904 54.533 55.803 -0.610 0.000 0.806 131 Q CB 2.621 30.754 28.738 -1.008 0.000 1.419 131 Q HN 0.537 nan 8.270 nan 0.000 0.427 132 A N 0.081 122.691 122.820 -0.351 0.000 2.440 132 A HA 0.536 4.856 4.320 0.001 0.000 0.251 132 A C 1.048 178.553 177.584 -0.132 0.000 1.089 132 A CA 1.000 52.914 52.037 -0.205 0.000 0.779 132 A CB -0.444 18.468 19.000 -0.146 0.000 1.022 132 A HN 1.001 nan 8.150 nan 0.000 0.492 133 G N 0.333 109.109 108.800 -0.041 0.000 2.284 133 G HA2 -0.219 3.742 3.960 0.001 0.000 0.230 133 G HA3 -0.219 3.742 3.960 0.001 0.000 0.230 133 G C 0.065 175.088 174.900 0.205 0.000 1.021 133 G CA 0.326 45.467 45.100 0.068 0.000 0.619 133 G HN 0.746 nan 8.290 nan 0.000 0.510 134 Y N 2.095 122.360 120.300 -0.060 0.000 2.359 134 Y HA 0.555 5.105 4.550 0.001 0.000 0.330 134 Y C 1.115 176.993 175.900 -0.037 0.000 1.143 134 Y CA -0.956 57.111 58.100 -0.055 0.000 1.318 134 Y CB 0.645 39.061 38.460 -0.074 0.000 1.234 134 Y HN 0.129 nan 8.280 nan 0.000 0.522 135 K N 1.929 122.392 120.400 0.105 0.000 2.172 135 K HA 0.625 4.946 4.320 0.001 0.000 0.276 135 K C 0.421 177.027 176.600 0.010 0.000 1.013 135 K CA -0.498 55.818 56.287 0.048 0.000 0.913 135 K CB 1.404 33.911 32.500 0.010 0.000 1.055 135 K HN 0.862 nan 8.250 nan 0.000 0.461 136 G N 1.250 110.024 108.800 -0.043 0.000 3.016 136 G HA2 0.528 4.489 3.960 0.001 0.000 0.270 136 G HA3 0.528 4.489 3.960 0.001 0.000 0.270 136 G C -1.287 173.293 174.900 -0.532 0.000 1.352 136 G CA -0.636 44.185 45.100 -0.465 0.000 1.060 136 G HN 0.545 nan 8.290 nan 0.000 0.538 137 R N -0.886 119.211 120.500 -0.671 0.000 2.628 137 R HA 0.613 4.954 4.340 0.001 0.000 0.288 137 R C -1.720 174.392 176.300 -0.313 0.000 0.980 137 R CA -0.451 55.465 56.100 -0.305 0.000 0.891 137 R CB 2.171 32.431 30.300 -0.066 0.000 1.188 137 R HN 0.335 nan 8.270 nan 0.000 0.450 138 V N 2.990 122.835 119.914 -0.115 0.000 2.555 138 V HA 0.538 4.659 4.120 0.001 0.000 0.302 138 V C -0.144 175.945 176.094 -0.009 0.000 1.038 138 V CA -0.643 61.666 62.300 0.015 0.000 0.887 138 V CB 1.846 33.773 31.823 0.173 0.000 0.991 138 V HN 0.999 nan 8.190 nan 0.000 0.434 139 T N 0.475 115.019 114.554 -0.017 0.000 2.907 139 T HA 0.969 5.320 4.350 0.001 0.000 0.292 139 T C -0.154 174.445 174.700 -0.167 0.000 1.043 139 T CA -0.276 61.751 62.100 -0.122 0.000 1.003 139 T CB 2.150 70.897 68.868 -0.202 0.000 1.084 139 T HN 1.438 nan 8.240 nan 0.000 0.483 140 G N -0.267 108.353 108.800 -0.301 0.000 2.322 140 G HA2 0.393 4.353 3.960 0.001 0.000 0.295 140 G HA3 0.393 4.353 3.960 0.001 0.000 0.295 140 G C -1.292 173.393 174.900 -0.359 0.000 1.369 140 G CA -0.864 44.023 45.100 -0.354 0.000 0.821 140 G HN 0.673 nan 8.290 nan 0.000 0.536 141 W N 1.166 122.473 121.300 0.011 0.000 3.067 141 W HA 0.412 5.073 4.660 0.001 0.000 0.417 141 W C 0.956 177.481 176.519 0.009 0.000 1.029 141 W CA -0.125 57.219 57.345 -0.002 0.000 1.992 141 W CB 0.741 30.201 29.460 -0.000 0.000 1.122 141 W HN 0.776 nan 8.180 nan 0.000 0.681 142 G N 1.113 110.023 108.800 0.183 0.000 2.563 142 G HA2 0.126 4.087 3.960 0.001 0.000 0.283 142 G HA3 0.126 4.087 3.960 0.001 0.000 0.283 142 G C -0.048 174.901 174.900 0.081 0.000 1.309 142 G CA -0.745 44.427 45.100 0.121 0.000 1.022 142 G HN 0.062 nan 8.290 nan 0.000 0.501 143 N N -0.850 117.882 118.700 0.052 0.000 2.441 143 N HA 0.056 4.796 4.740 0.001 0.000 0.251 143 N C 1.065 176.599 175.510 0.040 0.000 1.242 143 N CA -0.317 52.760 53.050 0.045 0.000 0.898 143 N CB 1.224 39.731 38.487 0.033 0.000 1.100 143 N HN 0.264 nan 8.380 nan 0.000 0.443 144 L N 0.996 122.244 121.223 0.042 0.000 2.599 144 L HA 0.076 4.416 4.340 0.001 0.000 0.230 144 L C 0.278 177.171 176.870 0.039 0.000 1.141 144 L CA 0.532 55.395 54.840 0.038 0.000 0.877 144 L CB -0.655 41.425 42.059 0.036 0.000 1.009 144 L HN 0.663 nan 8.230 nan 0.000 0.447 145 K N -0.853 119.572 120.400 0.043 0.000 2.660 145 K HA 0.261 4.582 4.320 0.001 0.000 0.285 145 K C -1.158 175.480 176.600 0.063 0.000 0.997 145 K CA -0.945 55.372 56.287 0.050 0.000 0.861 145 K CB 1.132 33.661 32.500 0.047 0.000 1.469 145 K HN -0.033 nan 8.250 nan 0.000 0.395 146 E N 0.314 120.563 120.200 0.083 0.000 2.392 146 E HA 0.267 4.617 4.350 0.001 0.000 0.256 146 E C -0.134 176.567 176.600 0.168 0.000 1.145 146 E CA 0.101 56.577 56.400 0.126 0.000 0.929 146 E CB 1.097 30.901 29.700 0.173 0.000 0.998 146 E HN 0.748 nan 8.360 nan 0.000 0.442 147 T N -2.186 112.534 114.554 0.277 0.000 3.105 147 T HA 0.081 4.431 4.350 0.001 0.000 0.257 147 T C 0.464 175.401 174.700 0.395 0.000 0.949 147 T CA -0.167 62.079 62.100 0.244 0.000 0.959 147 T CB -0.325 68.596 68.868 0.088 0.000 1.205 147 T HN 0.809 nan 8.240 nan 0.000 0.496 148 W N 1.198 122.518 121.300 0.033 0.000 1.433 148 W HA 0.614 5.274 4.660 0.001 0.000 0.307 148 W C 0.571 177.103 176.519 0.022 0.000 0.846 148 W CA -1.246 56.115 57.345 0.027 0.000 2.535 148 W CB 0.572 30.049 29.460 0.029 0.000 1.570 148 W HN -0.215 nan 8.180 nan 0.000 0.544 149 K N 1.363 121.779 120.400 0.027 0.000 3.374 149 K HA -0.362 3.959 4.320 0.001 0.000 0.192 149 K C 1.769 178.389 176.600 0.032 0.000 0.874 149 K CA 3.066 59.370 56.287 0.027 0.000 0.696 149 K CB -1.131 31.385 32.500 0.026 0.000 1.819 149 K HN 0.950 nan 8.250 nan 0.000 0.565 150 G N -0.294 108.527 108.800 0.036 0.000 5.306 150 G HA2 -0.356 3.605 3.960 0.001 0.000 0.318 150 G HA3 -0.356 3.605 3.960 0.001 0.000 0.318 150 G C -0.140 174.787 174.900 0.045 0.000 1.413 150 G CA 0.701 45.826 45.100 0.041 0.000 0.981 150 G HN 0.432 nan 8.290 nan 0.000 0.788 151 Q N 1.894 121.722 119.800 0.046 0.000 2.340 151 Q HA 0.507 4.847 4.340 0.001 0.000 0.268 151 Q C -2.589 173.447 176.000 0.059 0.000 1.031 151 Q CA -1.898 53.939 55.803 0.057 0.000 0.804 151 Q CB 3.152 31.924 28.738 0.056 0.000 1.286 151 Q HN 0.460 nan 8.270 nan 0.000 0.448 152 P HA -0.051 nan 4.420 nan 0.000 0.271 152 P C 0.259 177.605 177.300 0.077 0.000 1.218 152 P CA 0.137 63.281 63.100 0.074 0.000 0.780 152 P CB 1.509 33.261 31.700 0.086 0.000 0.901 153 S N 1.605 117.332 115.700 0.046 0.000 2.371 153 S HA 0.013 4.483 4.470 0.001 0.000 0.224 153 S C 0.846 175.466 174.600 0.034 0.000 1.029 153 S CA 0.715 58.934 58.200 0.031 0.000 0.978 153 S CB -0.109 63.100 63.200 0.015 0.000 0.833 153 S HN 0.346 nan 8.310 nan 0.000 0.466 154 V N 1.040 120.962 119.914 0.013 0.000 3.074 154 V HA 0.493 4.613 4.120 0.001 0.000 0.314 154 V C -0.568 175.496 176.094 -0.048 0.000 1.117 154 V CA -1.129 61.111 62.300 -0.100 0.000 1.014 154 V CB 1.784 33.446 31.823 -0.268 0.000 1.057 154 V HN 0.480 nan 8.190 nan 0.000 0.438 155 L N 3.736 124.842 121.223 -0.196 0.000 2.615 155 L HA 0.063 4.403 4.340 0.001 0.000 0.284 155 L C 0.148 176.812 176.870 -0.342 0.000 1.237 155 L CA 1.031 55.527 54.840 -0.573 0.000 0.905 155 L CB 0.123 41.800 42.059 -0.636 0.000 1.149 155 L HN 0.614 nan 8.230 nan 0.000 0.499 156 Q N 4.288 123.895 119.800 -0.322 0.000 2.226 156 Q HA 0.642 4.983 4.340 0.001 0.000 0.256 156 Q C -0.907 174.991 176.000 -0.169 0.000 0.962 156 Q CA -0.700 55.000 55.803 -0.172 0.000 0.887 156 Q CB 2.054 30.734 28.738 -0.097 0.000 1.282 156 Q HN 0.541 nan 8.270 nan 0.000 0.449 157 V N -0.938 118.916 119.914 -0.100 0.000 2.680 157 V HA 0.809 4.930 4.120 0.001 0.000 0.309 157 V C -0.306 175.775 176.094 -0.021 0.000 1.052 157 V CA -0.936 61.319 62.300 -0.074 0.000 0.908 157 V CB 1.825 33.610 31.823 -0.064 0.000 1.001 157 V HN 0.491 nan 8.190 nan 0.000 0.431 158 V N 2.489 122.403 119.914 -0.001 0.000 2.925 158 V HA 0.648 4.768 4.120 0.001 0.000 0.311 158 V C -1.351 174.770 176.094 0.044 0.000 1.104 158 V CA -0.522 61.804 62.300 0.044 0.000 0.954 158 V CB 2.622 34.493 31.823 0.080 0.000 1.022 158 V HN 1.021 nan 8.190 nan 0.000 0.427 159 N N 5.516 124.263 118.700 0.079 0.000 2.408 159 N HA 0.659 5.399 4.740 0.001 0.000 0.280 159 N C -1.194 174.363 175.510 0.079 0.000 1.002 159 N CA -0.158 52.925 53.050 0.056 0.000 0.907 159 N CB 1.785 40.317 38.487 0.075 0.000 1.161 159 N HN 0.552 nan 8.380 nan 0.000 0.488 160 L N 2.869 124.090 121.223 -0.003 0.000 2.386 160 L HA 0.570 4.910 4.340 0.001 0.000 0.271 160 L C -2.270 174.513 176.870 -0.146 0.000 0.993 160 L CA -1.948 52.812 54.840 -0.133 0.000 0.819 160 L CB 2.798 44.880 42.059 0.038 0.000 1.294 160 L HN 0.267 nan 8.230 nan 0.000 0.414 161 P HA 0.227 nan 4.420 nan 0.000 0.278 161 P C -0.426 176.830 177.300 -0.072 0.000 1.238 161 P CA -0.242 62.766 63.100 -0.153 0.000 0.794 161 P CB 1.069 32.646 31.700 -0.206 0.000 0.955 162 I N 1.631 122.195 120.570 -0.011 0.000 2.634 162 I HA 0.071 4.241 4.170 0.001 0.000 0.284 162 I C 0.493 176.537 176.117 -0.120 0.000 1.124 162 I CA -0.066 61.194 61.300 -0.067 0.000 1.417 162 I CB 0.579 38.510 38.000 -0.115 0.000 1.396 162 I HN 0.056 nan 8.210 nan 0.000 0.571 163 V N 4.874 124.688 119.914 -0.167 0.000 2.581 163 V HA 0.229 4.350 4.120 0.001 0.000 0.303 163 V C -0.219 175.756 176.094 -0.197 0.000 1.041 163 V CA -0.999 61.159 62.300 -0.237 0.000 0.907 163 V CB 1.671 33.212 31.823 -0.471 0.000 0.994 163 V HN 0.615 nan 8.190 nan 0.000 0.442 164 E N 2.584 122.684 120.200 -0.167 0.000 2.568 164 E HA -0.005 4.346 4.350 0.001 0.000 0.262 164 E C 1.176 177.715 176.600 -0.101 0.000 0.961 164 E CA 0.336 56.666 56.400 -0.118 0.000 0.945 164 E CB 0.215 29.859 29.700 -0.093 0.000 0.924 164 E HN 0.427 nan 8.360 nan 0.000 0.467 165 R N 4.163 124.634 120.500 -0.048 0.000 2.083 165 R HA -0.138 4.203 4.340 0.001 0.000 0.237 165 R C -0.775 175.532 176.300 0.012 0.000 1.137 165 R CA 1.524 57.623 56.100 -0.001 0.000 0.951 165 R CB -1.407 28.916 30.300 0.037 0.000 0.851 165 R HN 0.532 nan 8.270 nan 0.000 0.434 166 P HA -0.216 nan 4.420 nan 0.000 0.216 166 P C 1.729 179.039 177.300 0.017 0.000 1.157 166 P CA 1.480 64.590 63.100 0.016 0.000 0.880 166 P CB -0.258 31.446 31.700 0.007 0.000 0.791 167 V N -0.666 119.229 119.914 -0.032 0.000 2.626 167 V HA -0.199 3.921 4.120 0.001 0.000 0.252 167 V C 2.226 178.285 176.094 -0.057 0.000 1.067 167 V CA 2.043 64.316 62.300 -0.045 0.000 1.081 167 V CB -1.513 30.252 31.823 -0.097 0.000 0.686 167 V HN 0.106 nan 8.190 nan 0.000 0.468 168 c N 1.537 120.076 118.600 -0.102 0.000 2.432 168 c HA -0.090 4.480 4.570 0.001 0.000 0.277 168 c C 2.690 176.953 174.090 0.289 0.000 1.249 168 c CA 1.612 57.963 56.329 0.037 0.000 1.725 168 c CB -1.293 41.233 42.510 0.026 0.000 2.028 168 c HN 0.848 nan 8.230 nan 0.000 0.477 169 K N 1.145 121.662 120.400 0.196 0.000 2.155 169 K HA -0.065 4.256 4.320 0.001 0.000 0.203 169 K C 0.981 177.678 176.600 0.162 0.000 1.052 169 K CA 1.964 58.364 56.287 0.188 0.000 0.948 169 K CB -0.411 32.165 32.500 0.126 0.000 0.728 169 K HN 0.243 nan 8.250 nan 0.000 0.448 170 D N 0.869 121.353 120.400 0.141 0.000 2.378 170 D HA -0.047 4.594 4.640 0.001 0.000 0.227 170 D C 1.058 177.459 176.300 0.168 0.000 1.012 170 D CA 0.988 55.065 54.000 0.130 0.000 0.905 170 D CB 0.281 41.141 40.800 0.101 0.000 0.895 170 D HN 0.490 nan 8.370 nan 0.000 0.532 171 S N -2.061 113.784 115.700 0.242 0.000 2.524 171 S HA 0.122 4.593 4.470 0.001 0.000 0.215 171 S C 0.872 175.620 174.600 0.247 0.000 0.986 171 S CA -0.309 58.059 58.200 0.279 0.000 0.911 171 S CB 0.785 64.257 63.200 0.452 0.000 0.805 171 S HN 0.056 nan 8.310 nan 0.000 0.501 172 T N 0.055 114.746 114.554 0.229 0.000 2.843 172 T HA 0.490 4.840 4.350 0.001 0.000 0.302 172 T C -0.191 174.578 174.700 0.115 0.000 1.232 172 T CA -0.756 61.459 62.100 0.191 0.000 1.009 172 T CB 1.765 70.790 68.868 0.262 0.000 1.254 172 T HN 0.071 nan 8.240 nan 0.000 0.504 173 R N 0.973 121.517 120.500 0.074 0.000 2.290 173 R HA 0.302 4.642 4.340 0.001 0.000 0.197 173 R C 0.587 176.876 176.300 -0.017 0.000 0.913 173 R CA -0.082 56.032 56.100 0.024 0.000 1.040 173 R CB 0.210 30.512 30.300 0.004 0.000 0.992 173 R HN 0.493 nan 8.270 nan 0.000 0.500 174 I N 1.828 122.376 120.570 -0.036 0.000 2.634 174 I HA 0.001 4.172 4.170 0.001 0.000 0.284 174 I C 0.835 176.903 176.117 -0.083 0.000 1.124 174 I CA 0.030 61.249 61.300 -0.134 0.000 1.417 174 I CB 0.498 38.311 38.000 -0.313 0.000 1.396 174 I HN -0.004 nan 8.210 nan 0.000 0.571 175 R N 5.739 126.177 120.500 -0.103 0.000 2.402 175 R HA 0.128 4.469 4.340 0.001 0.000 0.331 175 R C -0.517 175.765 176.300 -0.030 0.000 1.040 175 R CA -0.475 55.590 56.100 -0.057 0.000 0.980 175 R CB 0.122 30.380 30.300 -0.069 0.000 0.967 175 R HN 0.340 nan 8.270 nan 0.000 0.440 176 I N 5.270 125.859 120.570 0.032 0.000 2.436 176 I HA 0.001 4.171 4.170 0.001 0.000 0.289 176 I C 1.261 177.435 176.117 0.095 0.000 1.083 176 I CA 0.309 61.669 61.300 0.101 0.000 1.372 176 I CB 0.248 38.350 38.000 0.170 0.000 1.408 176 I HN 0.664 nan 8.210 nan 0.000 0.516 177 T N 1.449 116.066 114.554 0.105 0.000 2.884 177 T HA 0.295 4.646 4.350 0.001 0.000 0.277 177 T C 0.810 175.575 174.700 0.108 0.000 0.976 177 T CA -0.590 61.556 62.100 0.078 0.000 0.956 177 T CB 1.438 70.334 68.868 0.045 0.000 1.113 177 T HN 0.438 nan 8.240 nan 0.000 0.554 178 D N 0.293 120.733 120.400 0.068 0.000 2.269 178 D HA -0.014 4.627 4.640 0.001 0.000 0.208 178 D C 1.268 177.601 176.300 0.056 0.000 0.963 178 D CA 0.626 54.663 54.000 0.061 0.000 0.864 178 D CB -0.223 40.578 40.800 0.003 0.000 0.936 178 D HN 0.479 nan 8.370 nan 0.000 0.505 179 N N 0.073 118.807 118.700 0.058 0.000 2.501 179 N HA 0.027 4.768 4.740 0.001 0.000 0.195 179 N C 0.167 175.812 175.510 0.224 0.000 1.213 179 N CA 0.341 53.443 53.050 0.087 0.000 0.864 179 N CB 0.296 38.796 38.487 0.021 0.000 0.999 179 N HN 0.310 nan 8.380 nan 0.000 0.454 180 M N -0.041 119.725 119.600 0.277 0.000 2.619 180 M HA 0.468 4.949 4.480 0.001 0.000 0.297 180 M C -1.028 175.484 176.300 0.355 0.000 1.229 180 M CA -1.070 54.399 55.300 0.281 0.000 0.860 180 M CB 2.449 35.230 32.600 0.301 0.000 1.741 180 M HN -0.054 nan 8.290 nan 0.000 0.462 181 F N -0.134 119.896 119.950 0.132 0.000 2.629 181 F HA 0.907 5.434 4.527 0.001 0.000 0.316 181 F C -0.873 174.838 175.800 -0.148 0.000 1.081 181 F CA -1.494 56.499 58.000 -0.011 0.000 0.954 181 F CB 0.848 39.757 39.000 -0.151 0.000 1.337 181 F HN 0.797 nan 8.300 nan 0.000 0.474 182 c N 1.711 120.179 118.600 -0.220 0.000 2.529 182 c HA 1.005 5.576 4.570 0.001 0.000 0.329 182 c C -0.365 173.583 174.090 -0.237 0.000 1.194 182 c CA -0.063 55.933 56.329 -0.555 0.000 1.779 182 c CB 0.508 42.313 42.510 -1.175 0.000 2.322 182 c HN 1.384 nan 8.230 nan 0.000 0.500 183 A N 2.009 124.746 122.820 -0.139 0.000 2.435 183 A HA 0.762 5.083 4.320 0.001 0.000 0.304 183 A C -1.279 176.363 177.584 0.096 0.000 1.064 183 A CA -0.553 51.469 52.037 -0.024 0.000 0.727 183 A CB 0.627 19.593 19.000 -0.056 0.000 1.284 183 A HN 0.908 nan 8.150 nan 0.000 0.415 184 Y N 1.133 121.545 120.300 0.187 0.000 2.397 184 Y HA 0.166 4.716 4.550 0.001 0.000 0.335 184 Y C 1.541 177.571 175.900 0.217 0.000 1.213 184 Y CA 0.319 58.519 58.100 0.166 0.000 1.391 184 Y CB 0.862 39.381 38.460 0.098 0.000 1.293 184 Y HN 0.757 nan 8.280 nan 0.000 0.557 185 K N 1.423 122.047 120.400 0.374 0.000 2.366 185 K HA -0.048 4.273 4.320 0.001 0.000 0.198 185 K C 0.076 176.786 176.600 0.183 0.000 1.044 185 K CA 0.345 56.808 56.287 0.294 0.000 0.973 185 K CB -0.080 32.558 32.500 0.230 0.000 0.767 185 K HN 0.618 nan 8.250 nan 0.000 0.475 186 K N 0.936 121.143 120.400 -0.321 0.000 2.406 186 K HA -0.284 4.036 4.320 0.001 0.000 0.443 186 K C 0.158 176.432 176.600 -0.543 0.000 2.139 186 K CA 1.307 57.254 56.287 -0.565 0.000 1.603 186 K CB -0.135 31.735 32.500 -1.049 0.000 0.989 186 K HN 0.370 nan 8.250 nan 0.000 0.477 187 R N -0.330 119.961 120.500 -0.348 0.000 3.041 187 R HA 0.819 5.160 4.340 0.001 0.000 0.254 187 R C -0.330 176.041 176.300 0.119 0.000 1.244 187 R CA -0.728 55.333 56.100 -0.066 0.000 1.023 187 R CB 1.540 31.837 30.300 -0.003 0.000 1.332 187 R HN 0.961 nan 8.270 nan 0.000 0.463 188 G N 0.025 108.931 108.800 0.178 0.000 2.317 188 G HA2 0.304 4.264 3.960 0.001 0.000 0.445 188 G HA3 0.304 4.264 3.960 0.001 0.000 0.445 188 G C -2.116 172.887 174.900 0.171 0.000 1.486 188 G CA -0.151 45.050 45.100 0.168 0.000 0.991 188 G HN 0.751 nan 8.290 nan 0.000 0.660 189 D N -1.033 119.444 120.400 0.128 0.000 2.694 189 D HA 0.730 5.370 4.640 0.001 0.000 0.260 189 D C 0.466 176.825 176.300 0.099 0.000 1.250 189 D CA 0.675 54.745 54.000 0.117 0.000 0.763 189 D CB 1.541 42.389 40.800 0.080 0.000 1.311 189 D HN 1.205 nan 8.370 nan 0.000 0.420 190 A N 0.054 122.937 122.820 0.104 0.000 2.310 190 A HA 0.657 4.978 4.320 0.001 0.000 0.260 190 A C 0.134 177.730 177.584 0.019 0.000 1.112 190 A CA 0.025 52.102 52.037 0.068 0.000 0.804 190 A CB 0.384 19.427 19.000 0.072 0.000 1.081 190 A HN 0.704 nan 8.150 nan 0.000 0.499 191 c N -1.605 116.994 118.600 -0.001 0.000 3.284 191 c HA 0.501 5.072 4.570 0.001 0.000 0.348 191 c C -0.158 173.889 174.090 -0.071 0.000 1.448 191 c CA -0.568 55.734 56.329 -0.045 0.000 1.223 191 c CB 0.656 43.157 42.510 -0.015 0.000 1.588 191 c HN 1.069 nan 8.230 nan 0.000 0.451 192 E N 0.259 120.373 120.200 -0.144 0.000 2.534 192 E HA 0.335 4.686 4.350 0.001 0.000 0.264 192 E C 1.202 177.785 176.600 -0.030 0.000 0.981 192 E CA 1.990 58.301 56.400 -0.147 0.000 0.948 192 E CB 0.234 29.800 29.700 -0.223 0.000 0.934 192 E HN 1.474 nan 8.360 nan 0.000 0.459 193 G N 3.948 112.752 108.800 0.007 0.000 2.267 193 G HA2 -0.305 3.655 3.960 0.001 0.000 0.257 193 G HA3 -0.305 3.655 3.960 0.001 0.000 0.257 193 G C 0.681 175.647 174.900 0.111 0.000 0.998 193 G CA 0.442 45.584 45.100 0.071 0.000 0.620 193 G HN 0.682 nan 8.290 nan 0.000 0.529 194 D N 1.025 121.473 120.400 0.080 0.000 2.323 194 D HA 0.171 4.811 4.640 0.001 0.000 0.209 194 D C 1.572 177.929 176.300 0.096 0.000 0.973 194 D CA 0.819 54.872 54.000 0.089 0.000 0.874 194 D CB -0.068 40.769 40.800 0.063 0.000 0.930 194 D HN 0.404 nan 8.370 nan 0.000 0.521 195 S N -0.636 115.119 115.700 0.091 0.000 2.554 195 S HA 0.243 4.713 4.470 0.001 0.000 0.290 195 S C 1.619 176.262 174.600 0.070 0.000 1.309 195 S CA 0.941 59.207 58.200 0.111 0.000 1.047 195 S CB 0.753 64.075 63.200 0.203 0.000 0.828 195 S HN 0.487 nan 8.310 nan 0.000 0.509 196 G N 1.544 110.375 108.800 0.052 0.000 2.253 196 G HA2 -0.197 3.763 3.960 0.001 0.000 0.251 196 G HA3 -0.197 3.763 3.960 0.001 0.000 0.251 196 G C 0.417 175.389 174.900 0.120 0.000 0.998 196 G CA 0.150 45.277 45.100 0.045 0.000 0.621 196 G HN 1.129 nan 8.290 nan 0.000 0.524 197 G N 0.488 109.374 108.800 0.143 0.000 2.543 197 G HA2 0.680 4.641 3.960 0.001 0.000 0.290 197 G HA3 0.680 4.641 3.960 0.001 0.000 0.290 197 G C -2.318 172.710 174.900 0.213 0.000 1.310 197 G CA -0.530 44.671 45.100 0.168 0.000 1.025 197 G HN 0.295 nan 8.290 nan 0.000 0.502 198 P HA 0.226 nan 4.420 nan 0.000 0.280 198 P C -1.362 176.097 177.300 0.265 0.000 1.244 198 P CA -0.245 62.993 63.100 0.230 0.000 0.784 198 P CB 1.171 32.998 31.700 0.211 0.000 0.913 199 F N 5.718 125.750 119.950 0.137 0.000 2.388 199 F HA 0.426 4.953 4.527 0.001 0.000 0.358 199 F C -0.649 175.200 175.800 0.081 0.000 1.122 199 F CA -0.693 57.342 58.000 0.057 0.000 1.056 199 F CB 0.937 39.872 39.000 -0.109 0.000 1.155 199 F HN 0.190 nan 8.300 nan 0.000 0.461 200 V N 4.650 124.384 119.914 -0.300 0.000 2.823 200 V HA 0.707 4.828 4.120 0.001 0.000 0.312 200 V C -0.767 175.319 176.094 -0.013 0.000 1.072 200 V CA -0.977 61.313 62.300 -0.017 0.000 0.937 200 V CB 1.946 33.835 31.823 0.110 0.000 1.013 200 V HN 0.877 nan 8.190 nan 0.000 0.430 201 M N 2.739 122.415 119.600 0.126 0.000 2.591 201 M HA 0.558 5.038 4.480 0.001 0.000 0.306 201 M C -0.688 175.560 176.300 -0.088 0.000 1.190 201 M CA -0.616 54.709 55.300 0.042 0.000 0.889 201 M CB 2.735 35.333 32.600 -0.002 0.000 1.728 201 M HN 0.774 nan 8.290 nan 0.000 0.458 202 K N 1.077 121.167 120.400 -0.518 0.000 2.253 202 K HA 0.324 4.645 4.320 0.001 0.000 0.277 202 K C 0.271 176.617 176.600 -0.424 0.000 1.053 202 K CA -0.150 55.579 56.287 -0.929 0.000 0.892 202 K CB 1.456 33.024 32.500 -1.552 0.000 1.102 202 K HN 0.762 nan 8.250 nan 0.000 0.469 203 S N 3.830 119.405 115.700 -0.208 0.000 2.159 203 S HA -0.191 4.279 4.470 0.001 0.000 0.163 203 S C 0.851 175.345 174.600 -0.177 0.000 1.394 203 S CA 1.401 59.514 58.200 -0.146 0.000 2.434 203 S CB -0.453 62.738 63.200 -0.016 0.000 0.341 203 S HN 1.028 nan 8.310 nan 0.000 0.348 204 N N 0.561 119.248 118.700 -0.022 0.000 2.300 204 N HA -0.362 4.379 4.740 0.001 0.000 0.235 204 N C -0.255 175.249 175.510 -0.011 0.000 1.305 204 N CA 1.104 54.154 53.050 0.000 0.000 0.781 204 N CB -1.652 36.860 38.487 0.042 0.000 1.217 204 N HN 0.627 nan 8.380 nan 0.000 0.603 205 N N -1.172 117.495 118.700 -0.054 0.000 2.693 205 N HA -0.206 4.534 4.740 0.001 0.000 0.249 205 N C -0.835 174.598 175.510 -0.128 0.000 1.119 205 N CA 1.475 54.462 53.050 -0.104 0.000 0.717 205 N CB -0.758 37.690 38.487 -0.066 0.000 1.071 205 N HN 0.617 nan 8.380 nan 0.000 0.555 206 R N -0.936 119.511 120.500 -0.087 0.000 2.598 206 R HA 0.382 4.722 4.340 0.001 0.000 0.279 206 R C -0.345 175.801 176.300 -0.256 0.000 0.984 206 R CA -0.627 55.395 56.100 -0.131 0.000 0.999 206 R CB 0.706 30.894 30.300 -0.187 0.000 1.114 206 R HN 0.118 nan 8.270 nan 0.000 0.493 207 W N 1.697 122.873 121.300 -0.206 0.000 2.316 207 W HA 0.244 4.904 4.660 0.001 0.000 0.311 207 W C -0.452 175.717 176.519 -0.584 0.000 1.217 207 W CA 0.038 57.204 57.345 -0.297 0.000 1.199 207 W CB 0.403 29.622 29.460 -0.400 0.000 1.202 207 W HN 0.390 nan 8.180 nan 0.000 0.528 208 Y N 1.262 121.530 120.300 -0.054 0.000 2.409 208 Y HA 0.210 4.761 4.550 0.001 0.000 0.343 208 Y C 0.188 176.042 175.900 -0.078 0.000 0.973 208 Y CA -1.441 56.602 58.100 -0.094 0.000 1.064 208 Y CB 1.756 40.177 38.460 -0.065 0.000 1.207 208 Y HN 0.320 nan 8.280 nan 0.000 0.452 209 Q N 3.429 123.253 119.800 0.041 0.000 2.323 209 Q HA 0.169 4.510 4.340 0.001 0.000 0.257 209 Q C 0.134 176.258 176.000 0.206 0.000 1.022 209 Q CA -0.248 55.608 55.803 0.088 0.000 0.919 209 Q CB 0.567 29.323 28.738 0.030 0.000 1.220 209 Q HN 0.740 nan 8.270 nan 0.000 0.427 210 M N 2.046 121.811 119.600 0.274 0.000 2.501 210 M HA 0.266 4.746 4.480 0.001 0.000 0.261 210 M C 0.720 177.235 176.300 0.359 0.000 1.129 210 M CA 0.484 55.935 55.300 0.251 0.000 1.126 210 M CB 0.066 32.754 32.600 0.146 0.000 1.359 210 M HN 0.559 nan 8.290 nan 0.000 0.471 211 G N 0.432 109.529 108.800 0.496 0.000 2.660 211 G HA2 0.716 4.677 3.960 0.001 0.000 0.294 211 G HA3 0.716 4.677 3.960 0.001 0.000 0.294 211 G C -1.346 173.782 174.900 0.380 0.000 1.369 211 G CA -0.605 44.767 45.100 0.453 0.000 0.912 211 G HN 0.120 nan 8.290 nan 0.000 0.479 212 I N 0.836 121.590 120.570 0.308 0.000 2.404 212 I HA 0.244 4.415 4.170 0.001 0.000 0.293 212 I C 0.141 176.419 176.117 0.267 0.000 0.992 212 I CA -1.053 60.410 61.300 0.273 0.000 1.149 212 I CB 2.202 40.316 38.000 0.190 0.000 1.315 212 I HN 0.085 nan 8.210 nan 0.000 0.446 213 V N 5.383 125.457 119.914 0.267 0.000 2.475 213 V HA -0.046 4.075 4.120 0.001 0.000 0.292 213 V C 0.857 176.944 176.094 -0.011 0.000 1.003 213 V CA 0.741 63.063 62.300 0.035 0.000 1.120 213 V CB 0.633 32.526 31.823 0.117 0.000 0.937 213 V HN 0.978 nan 8.190 nan 0.000 0.476 214 S N 5.136 120.732 115.700 -0.174 0.000 3.066 214 S HA 0.321 4.791 4.470 0.001 0.000 0.235 214 S C -0.079 174.662 174.600 0.235 0.000 0.995 214 S CA -0.088 58.196 58.200 0.139 0.000 0.835 214 S CB 0.566 63.876 63.200 0.184 0.000 0.814 214 S HN 0.878 nan 8.310 nan 0.000 0.594 215 W N 0.278 121.530 121.300 -0.080 0.000 3.146 215 W HA 0.650 5.311 4.660 0.000 0.000 0.319 215 W C -0.740 175.797 176.519 0.030 0.000 1.258 215 W CA -0.693 56.623 57.345 -0.048 0.000 1.189 215 W CB 0.413 29.842 29.460 -0.053 0.000 1.412 215 W HN 0.441 nan 8.180 nan 0.000 0.567 216 G N 0.795 109.755 108.800 0.267 0.000 2.649 216 G HA2 0.534 4.495 3.960 0.001 0.000 0.290 216 G HA3 0.534 4.495 3.960 0.001 0.000 0.290 216 G C -1.836 173.326 174.900 0.437 0.000 1.426 216 G CA -0.846 44.373 45.100 0.198 0.000 0.794 216 G HN 0.508 nan 8.290 nan 0.000 0.483 220 c N 0.923 119.614 118.600 0.152 0.000 3.246 220 c HA 0.756 5.326 4.570 0.001 0.000 0.204 220 c C -0.045 174.083 174.090 0.064 0.000 1.879 220 c CA -0.678 55.695 56.329 0.073 0.000 1.318 220 c CB -1.321 41.216 42.510 0.045 0.000 2.288 220 c HN 0.600 nan 8.230 nan 0.000 0.530 221 R N 0.253 120.762 120.500 0.015 0.000 4.287 221 R HA 0.076 4.417 4.340 0.001 0.000 0.240 221 R C -1.986 174.284 176.300 -0.050 0.000 1.008 221 R CA -0.516 55.585 56.100 0.001 0.000 1.248 221 R CB 0.631 30.944 30.300 0.022 0.000 1.227 221 R HN 0.315 nan 8.270 nan 0.000 0.590 222 D N 0.698 121.079 120.400 -0.031 0.000 2.583 222 D HA 0.159 4.800 4.640 0.001 0.000 0.232 222 D C 1.394 177.643 176.300 -0.085 0.000 1.128 222 D CA 2.468 56.439 54.000 -0.048 0.000 0.859 222 D CB 0.370 41.164 40.800 -0.010 0.000 1.169 222 D HN 0.756 nan 8.370 nan 0.000 0.481 223 G N 1.174 109.893 108.800 -0.136 0.000 2.200 223 G HA2 -0.323 3.638 3.960 0.001 0.000 0.267 223 G HA3 -0.323 3.638 3.960 0.001 0.000 0.267 223 G C 0.231 174.956 174.900 -0.291 0.000 0.993 223 G CA 0.461 45.463 45.100 -0.163 0.000 0.701 223 G HN 0.355 nan 8.290 nan 0.000 0.524 224 K N -0.756 119.412 120.400 -0.387 0.000 2.123 224 K HA 0.765 5.086 4.320 0.001 0.000 0.248 224 K C -0.458 175.694 176.600 -0.747 0.000 0.969 224 K CA -0.713 55.359 56.287 -0.358 0.000 0.882 224 K CB 1.195 33.645 32.500 -0.085 0.000 1.080 224 K HN 0.204 nan 8.250 nan 0.000 0.441 225 Y N -1.554 118.754 120.300 0.013 0.000 2.605 225 Y HA 0.493 5.044 4.550 0.001 0.000 0.343 225 Y C 0.779 176.503 175.900 -0.293 0.000 1.036 225 Y CA -1.102 56.901 58.100 -0.162 0.000 1.065 225 Y CB 1.928 40.193 38.460 -0.326 0.000 1.288 225 Y HN 0.662 nan 8.280 nan 0.000 0.481 226 G N 0.753 109.455 108.800 -0.163 0.000 2.377 226 G HA2 0.532 4.493 3.960 0.001 0.000 0.299 226 G HA3 0.532 4.493 3.960 0.001 0.000 0.299 226 G C -1.641 172.768 174.900 -0.817 0.000 1.150 226 G CA -0.261 44.620 45.100 -0.365 0.000 0.847 226 G HN 0.314 nan 8.290 nan 0.000 0.501 227 F N 0.390 119.758 119.950 -0.970 0.000 2.469 227 F HA 0.535 5.063 4.527 0.001 0.000 0.332 227 F C -0.536 174.565 175.800 -1.166 0.000 1.103 227 F CA -0.454 56.899 58.000 -1.078 0.000 0.979 227 F CB 2.115 40.097 39.000 -1.696 0.000 1.137 227 F HN 0.316 nan 8.300 nan 0.000 0.463 228 Y N 0.166 120.074 120.300 -0.652 0.000 2.446 228 Y HA 0.385 4.936 4.550 0.001 0.000 0.345 228 Y C 0.203 175.852 175.900 -0.418 0.000 0.984 228 Y CA -1.435 56.281 58.100 -0.639 0.000 1.058 228 Y CB 1.695 39.413 38.460 -1.236 0.000 1.220 228 Y HN 0.438 nan 8.280 nan 0.000 0.455 229 T N 2.907 117.456 114.554 -0.009 0.000 2.867 229 T HA -0.067 4.284 4.350 0.001 0.000 0.297 229 T C -0.157 174.692 174.700 0.249 0.000 0.989 229 T CA 0.022 62.198 62.100 0.127 0.000 1.159 229 T CB -0.227 68.730 68.868 0.149 0.000 0.928 229 T HN 0.455 nan 8.240 nan 0.000 0.538 230 H N 4.113 123.313 119.070 0.217 0.000 3.089 230 H HA 0.168 4.724 4.556 0.001 0.000 0.262 230 H C 0.885 176.366 175.328 0.254 0.000 1.160 230 H CA -0.523 55.734 56.048 0.348 0.000 1.482 230 H CB 0.169 30.111 29.762 0.299 0.000 1.511 230 H HN 0.398 nan 8.280 nan 0.000 0.483 231 V N 6.235 126.444 119.914 0.492 0.000 2.358 231 V HA -0.245 3.876 4.120 0.001 0.000 0.246 231 V C 2.183 178.494 176.094 0.362 0.000 1.047 231 V CA 1.506 64.026 62.300 0.366 0.000 1.035 231 V CB -0.843 31.163 31.823 0.304 0.000 0.658 231 V HN 0.600 nan 8.190 nan 0.000 0.452 232 F N 1.702 121.842 119.950 0.317 0.000 2.120 232 F HA -0.210 4.317 4.527 0.001 0.000 0.300 232 F C 2.565 178.440 175.800 0.125 0.000 1.095 232 F CA 1.743 59.869 58.000 0.210 0.000 1.249 232 F CB -0.357 38.759 39.000 0.192 0.000 0.995 232 F HN 0.028 nan 8.300 nan 0.000 0.480 233 R N -0.357 120.031 120.500 -0.186 0.000 2.159 233 R HA -0.115 4.226 4.340 0.001 0.000 0.237 233 R C 1.333 177.518 176.300 -0.191 0.000 1.131 233 R CA 0.868 56.753 56.100 -0.358 0.000 0.982 233 R CB -0.445 29.631 30.300 -0.373 0.000 0.868 233 R HN 0.273 nan 8.270 nan 0.000 0.453 234 L N 0.859 122.065 121.223 -0.029 0.000 2.685 234 L HA 0.110 4.451 4.340 0.001 0.000 0.233 234 L C 1.808 178.772 176.870 0.157 0.000 1.173 234 L CA 0.653 55.548 54.840 0.092 0.000 0.961 234 L CB -0.455 41.698 42.059 0.156 0.000 1.217 234 L HN 0.099 nan 8.230 nan 0.000 0.478 235 K N 0.803 121.194 120.400 -0.015 0.000 2.097 235 K HA -0.178 4.143 4.320 0.001 0.000 0.205 235 K C 2.085 178.683 176.600 -0.003 0.000 1.050 235 K CA 0.884 57.174 56.287 0.006 0.000 0.938 235 K CB 0.292 32.773 32.500 -0.031 0.000 0.718 235 K HN 0.150 nan 8.250 nan 0.000 0.442 236 K N 0.151 120.533 120.400 -0.031 0.000 2.034 236 K HA -0.242 4.078 4.320 0.001 0.000 0.214 236 K C 1.934 178.562 176.600 0.045 0.000 1.051 236 K CA 2.108 58.397 56.287 0.003 0.000 0.931 236 K CB -0.472 32.033 32.500 0.009 0.000 0.715 236 K HN 0.328 nan 8.250 nan 0.000 0.446 237 W N 1.599 122.885 121.300 -0.022 0.000 2.363 237 W HA -0.135 4.525 4.660 0.001 0.000 0.296 237 W C 1.728 178.206 176.519 -0.068 0.000 1.212 237 W CA 1.546 58.873 57.345 -0.029 0.000 1.260 237 W CB -0.208 29.285 29.460 0.055 0.000 1.131 237 W HN 0.067 nan 8.180 nan 0.000 0.530 238 I N 0.568 121.061 120.570 -0.128 0.000 2.179 238 I HA -0.380 3.791 4.170 0.001 0.000 0.242 238 I C 2.545 178.369 176.117 -0.488 0.000 1.088 238 I CA 1.827 62.875 61.300 -0.419 0.000 1.357 238 I CB -0.831 37.106 38.000 -0.104 0.000 1.051 238 I HN 0.071 nan 8.210 nan 0.000 0.409 239 Q N 0.712 120.342 119.800 -0.284 0.000 2.096 239 Q HA -0.227 4.114 4.340 0.001 0.000 0.204 239 Q C 2.228 178.053 176.000 -0.292 0.000 0.982 239 Q CA 1.489 57.139 55.803 -0.255 0.000 0.850 239 Q CB -0.114 28.542 28.738 -0.137 0.000 0.901 239 Q HN 0.421 nan 8.270 nan 0.000 0.422 240 K N 0.098 120.328 120.400 -0.283 0.000 2.034 240 K HA -0.214 4.106 4.320 0.001 0.000 0.214 240 K C 2.236 178.596 176.600 -0.401 0.000 1.051 240 K CA 1.937 58.051 56.287 -0.289 0.000 0.931 240 K CB -0.648 31.706 32.500 -0.244 0.000 0.715 240 K HN 0.240 nan 8.250 nan 0.000 0.446 241 V N 2.036 121.543 119.914 -0.679 0.000 2.548 241 V HA -0.134 3.987 4.120 0.001 0.000 0.249 241 V C 2.061 177.757 176.094 -0.664 0.000 1.055 241 V CA 1.409 63.276 62.300 -0.722 0.000 1.065 241 V CB -0.513 30.689 31.823 -1.036 0.000 0.681 241 V HN 0.400 nan 8.190 nan 0.000 0.462 242 I N -1.502 118.595 120.570 -0.788 0.000 2.333 242 I HA -0.052 4.119 4.170 0.001 0.000 0.246 242 I C 2.206 178.152 176.117 -0.285 0.000 1.106 242 I CA 1.940 62.795 61.300 -0.742 0.000 1.411 242 I CB -1.042 36.357 38.000 -1.001 0.000 1.082 242 I HN 0.163 nan 8.210 nan 0.000 0.420 243 D N 1.836 122.088 120.400 -0.247 0.000 2.104 243 D HA -0.241 4.400 4.640 0.001 0.000 0.194 243 D C 2.187 178.432 176.300 -0.092 0.000 0.994 243 D CA 2.258 56.176 54.000 -0.137 0.000 0.830 243 D CB -0.295 40.434 40.800 -0.119 0.000 0.959 243 D HN 0.687 nan 8.370 nan 0.000 0.452 244 Q N -0.817 118.930 119.800 -0.089 0.000 2.403 244 Q HA 0.089 4.430 4.340 0.001 0.000 0.203 244 Q C -0.467 175.600 176.000 0.112 0.000 0.932 244 Q CA 0.208 56.001 55.803 -0.016 0.000 0.945 244 Q CB -0.235 28.494 28.738 -0.016 0.000 1.045 244 Q HN 0.164 nan 8.270 nan 0.000 0.511 245 F N 0.131 120.086 119.950 0.008 0.000 2.612 245 F HA 0.704 5.231 4.527 0.001 0.000 0.332 245 F C 0.033 175.997 175.800 0.274 0.000 1.167 245 F CA 0.133 58.222 58.000 0.149 0.000 0.970 245 F CB 1.471 40.602 39.000 0.219 0.000 1.234 245 F HN 0.218 nan 8.300 nan 0.000 0.453 246 G N 0.000 108.540 108.800 -0.433 0.000 5.446 246 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 246 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 246 G CA 0.000 45.008 45.100 -0.154 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925