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 1u0d_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIKPNQ SHKFKHQLSL TFQVTEKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDRG SVSDYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LD 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.495 175.510 -0.025 0.000 1.280 2 N CA 0.000 53.059 53.050 0.016 0.000 0.885 2 N CB 0.000 38.498 38.487 0.019 0.000 1.341 3 T N 0.222 114.732 114.554 -0.074 0.000 2.906 3 T HA 0.190 4.540 4.350 0.001 0.000 0.320 3 T C 0.062 174.564 174.700 -0.330 0.000 1.088 3 T CA 0.470 62.448 62.100 -0.203 0.000 1.120 3 T CB 0.381 69.078 68.868 -0.286 0.000 1.000 3 T HN 0.203 nan 8.240 nan 0.000 0.550 4 K N 2.537 122.737 120.400 -0.334 0.000 2.203 4 K HA 0.514 4.835 4.320 0.001 0.000 0.251 4 K C -1.168 175.194 176.600 -0.397 0.000 0.944 4 K CA -0.732 55.405 56.287 -0.250 0.000 0.829 4 K CB 1.349 33.806 32.500 -0.073 0.000 1.125 4 K HN 0.542 nan 8.250 nan 0.000 0.430 5 Y N 0.188 120.558 120.300 0.117 0.000 2.534 5 Y HA 0.209 4.760 4.550 0.001 0.000 0.329 5 Y C 0.303 176.283 175.900 0.133 0.000 1.154 5 Y CA -1.101 57.090 58.100 0.152 0.000 1.192 5 Y CB 1.097 39.728 38.460 0.285 0.000 1.275 5 Y HN 0.603 nan 8.280 nan 0.000 0.491 6 N N 1.017 119.904 118.700 0.310 0.000 2.497 6 N HA 0.040 4.780 4.740 0.001 0.000 0.271 6 N C 0.873 176.512 175.510 0.215 0.000 1.142 6 N CA -0.080 53.089 53.050 0.198 0.000 0.965 6 N CB 0.840 39.410 38.487 0.138 0.000 1.077 6 N HN 0.663 nan 8.380 nan 0.000 0.462 7 K N 2.370 122.854 120.400 0.139 0.000 2.074 7 K HA -0.200 4.120 4.320 0.001 0.000 0.209 7 K C 0.759 177.331 176.600 -0.047 0.000 1.048 7 K CA 1.532 57.857 56.287 0.063 0.000 0.926 7 K CB 0.069 32.626 32.500 0.094 0.000 0.713 7 K HN 0.685 nan 8.250 nan 0.000 0.444 8 E N -0.736 119.479 120.200 0.025 0.000 2.401 8 E HA -0.184 4.166 4.350 0.001 0.000 0.199 8 E C 1.446 178.093 176.600 0.078 0.000 1.023 8 E CA 0.578 56.989 56.400 0.018 0.000 0.859 8 E CB -0.045 29.677 29.700 0.037 0.000 0.780 8 E HN 0.348 nan 8.360 nan 0.000 0.523 9 F N 0.457 120.379 119.950 -0.047 0.000 2.374 9 F HA 0.097 4.624 4.527 0.000 0.000 0.291 9 F C 1.654 177.437 175.800 -0.029 0.000 1.084 9 F CA 0.499 58.484 58.000 -0.026 0.000 1.413 9 F CB 0.000 39.003 39.000 0.005 0.000 1.099 9 F HN -0.135 nan 8.300 nan 0.000 0.534 10 L N -0.315 120.754 121.223 -0.257 0.000 2.044 10 L HA -0.155 4.185 4.340 0.001 0.000 0.205 10 L C 2.434 178.982 176.870 -0.537 0.000 1.075 10 L CA 1.013 55.593 54.840 -0.432 0.000 0.747 10 L CB -0.872 41.048 42.059 -0.232 0.000 0.903 10 L HN 0.150 nan 8.230 nan 0.000 0.435 11 L N -1.081 119.699 121.223 -0.738 0.000 2.043 11 L HA -0.297 4.043 4.340 0.001 0.000 0.212 11 L C 2.641 179.363 176.870 -0.247 0.000 1.075 11 L CA 1.688 56.113 54.840 -0.693 0.000 0.752 11 L CB -0.561 41.176 42.059 -0.538 0.000 0.891 11 L HN 0.243 nan 8.230 nan 0.000 0.432 12 Y N -0.466 119.686 120.300 -0.246 0.000 2.243 12 Y HA -0.198 4.352 4.550 0.000 0.000 0.293 12 Y C 2.228 178.076 175.900 -0.087 0.000 1.124 12 Y CA 1.190 59.223 58.100 -0.112 0.000 1.159 12 Y CB -0.084 38.344 38.460 -0.053 0.000 1.008 12 Y HN 0.029 nan 8.280 nan 0.000 0.527 13 L N 0.801 121.982 121.223 -0.070 0.000 2.141 13 L HA -0.007 4.333 4.340 0.001 0.000 0.209 13 L C 2.356 179.202 176.870 -0.040 0.000 1.094 13 L CA 1.927 56.703 54.840 -0.106 0.000 0.763 13 L CB -1.200 40.627 42.059 -0.386 0.000 0.908 13 L HN 0.306 nan 8.230 nan 0.000 0.437 14 A N -0.786 121.974 122.820 -0.100 0.000 1.930 14 A HA -0.005 4.316 4.320 0.001 0.000 0.217 14 A C 2.328 179.896 177.584 -0.026 0.000 1.175 14 A CA 1.304 53.327 52.037 -0.023 0.000 0.627 14 A CB -1.373 17.633 19.000 0.011 0.000 0.815 14 A HN 0.486 nan 8.150 nan 0.000 0.443 15 G N -1.056 107.687 108.800 -0.095 0.000 2.433 15 G HA2 -0.195 3.765 3.960 0.001 0.000 0.216 15 G HA3 -0.195 3.765 3.960 0.001 0.000 0.216 15 G C 1.418 176.255 174.900 -0.105 0.000 1.186 15 G CA 1.111 46.142 45.100 -0.115 0.000 0.779 15 G HN 0.385 nan 8.290 nan 0.000 0.543 16 F N 1.249 121.012 119.950 -0.311 0.000 2.011 16 F HA -0.167 4.360 4.527 0.000 0.000 0.296 16 F C 2.940 178.680 175.800 -0.100 0.000 1.144 16 F CA 1.698 59.565 58.000 -0.221 0.000 1.185 16 F CB -0.721 38.182 39.000 -0.161 0.000 0.961 16 F HN -0.001 nan 8.300 nan 0.000 0.485 17 V N 0.463 120.460 119.914 0.138 0.000 2.277 17 V HA -0.419 3.701 4.120 0.001 0.000 0.255 17 V C 2.131 178.196 176.094 -0.049 0.000 1.074 17 V CA 2.382 64.730 62.300 0.079 0.000 1.058 17 V CB -0.758 31.199 31.823 0.224 0.000 0.656 17 V HN 0.363 nan 8.190 nan 0.000 0.449 18 D N -0.136 120.232 120.400 -0.053 0.000 2.178 18 D HA -0.072 4.569 4.640 0.001 0.000 0.201 18 D C 1.967 178.188 176.300 -0.132 0.000 0.980 18 D CA 1.449 55.405 54.000 -0.074 0.000 0.842 18 D CB -0.424 40.342 40.800 -0.057 0.000 0.948 18 D HN 0.512 nan 8.370 nan 0.000 0.472 19 G N 0.330 109.003 108.800 -0.211 0.000 2.662 19 G HA2 -0.130 3.831 3.960 0.001 0.000 0.215 19 G HA3 -0.130 3.831 3.960 0.001 0.000 0.215 19 G C 0.620 175.333 174.900 -0.311 0.000 1.310 19 G CA 0.281 45.213 45.100 -0.279 0.000 0.849 19 G HN 0.068 nan 8.290 nan 0.000 0.568 20 D N 1.086 121.195 120.400 -0.485 0.000 2.894 20 D HA 0.382 5.023 4.640 0.001 0.000 0.248 20 D C 0.682 176.805 176.300 -0.294 0.000 1.291 20 D CA 0.014 53.777 54.000 -0.395 0.000 0.840 20 D CB 0.461 40.961 40.800 -0.500 0.000 1.044 20 D HN 0.270 nan 8.370 nan 0.000 0.484 21 G N -0.692 107.975 108.800 -0.222 0.000 2.735 21 G HA2 0.574 4.534 3.960 0.001 0.000 0.301 21 G HA3 0.574 4.534 3.960 0.001 0.000 0.301 21 G C -0.956 173.848 174.900 -0.160 0.000 1.279 21 G CA -0.686 44.310 45.100 -0.173 0.000 1.019 21 G HN 0.043 nan 8.290 nan 0.000 0.497 22 S N -0.985 114.594 115.700 -0.202 0.000 2.563 22 S HA 0.460 4.930 4.470 0.001 0.000 0.279 22 S C -1.297 173.219 174.600 -0.139 0.000 1.155 22 S CA -0.703 57.411 58.200 -0.144 0.000 0.928 22 S CB 0.881 64.005 63.200 -0.127 0.000 1.107 22 S HN 0.528 nan 8.310 nan 0.000 0.462 23 I N 5.880 126.423 120.570 -0.046 0.000 2.503 23 I HA 0.374 4.544 4.170 0.001 0.000 0.277 23 I C -0.133 175.996 176.117 0.021 0.000 1.078 23 I CA -0.482 60.831 61.300 0.021 0.000 1.184 23 I CB 0.607 38.659 38.000 0.088 0.000 1.353 23 I HN 0.562 nan 8.210 nan 0.000 0.490 24 I N 4.038 124.614 120.570 0.009 0.000 3.021 24 I HA 0.635 4.805 4.170 0.001 0.000 0.303 24 I C 0.574 176.713 176.117 0.036 0.000 1.044 24 I CA -0.368 60.940 61.300 0.012 0.000 1.266 24 I CB 1.105 39.102 38.000 -0.004 0.000 1.447 24 I HN 0.558 nan 8.210 nan 0.000 0.593 25 A N 3.321 126.160 122.820 0.031 0.000 2.512 25 A HA 0.616 4.937 4.320 0.001 0.000 0.294 25 A C -1.103 176.499 177.584 0.028 0.000 1.054 25 A CA -0.618 51.445 52.037 0.044 0.000 0.756 25 A CB 1.324 20.357 19.000 0.055 0.000 1.293 25 A HN 0.708 nan 8.150 nan 0.000 0.395 26 Q N 1.392 121.211 119.800 0.030 0.000 2.501 26 Q HA 0.567 4.907 4.340 0.001 0.000 0.288 26 Q C -1.046 174.962 176.000 0.013 0.000 1.051 26 Q CA -1.031 54.782 55.803 0.015 0.000 0.788 26 Q CB 2.245 30.993 28.738 0.016 0.000 1.469 26 Q HN 0.565 nan 8.270 nan 0.000 0.416 27 I N 2.228 122.793 120.570 -0.008 0.000 2.578 27 I HA 0.168 4.339 4.170 0.001 0.000 0.284 27 I C -0.518 175.613 176.117 0.024 0.000 1.156 27 I CA -0.477 60.813 61.300 -0.017 0.000 1.165 27 I CB -0.178 37.750 38.000 -0.121 0.000 1.567 27 I HN 0.386 nan 8.210 nan 0.000 0.546 28 K N 5.870 126.295 120.400 0.042 0.000 2.363 28 K HA 0.190 4.510 4.320 0.001 0.000 0.289 28 K C -2.289 174.376 176.600 0.108 0.000 1.063 28 K CA -1.406 54.914 56.287 0.054 0.000 0.967 28 K CB 0.283 32.800 32.500 0.028 0.000 0.987 28 K HN 0.239 nan 8.250 nan 0.000 0.473 29 P HA -0.042 nan 4.420 nan 0.000 0.268 29 P C -0.561 176.787 177.300 0.081 0.000 1.282 29 P CA 0.025 63.294 63.100 0.281 0.000 0.880 29 P CB 0.247 32.108 31.700 0.269 0.000 0.971 30 N N 3.587 122.300 118.700 0.021 0.000 2.399 30 N HA 0.061 4.802 4.740 0.001 0.000 0.295 30 N C 0.929 176.471 175.510 0.054 0.000 1.048 30 N CA -0.321 52.761 53.050 0.054 0.000 0.886 30 N CB 1.345 39.901 38.487 0.114 0.000 1.185 30 N HN 0.141 nan 8.380 nan 0.000 0.487 31 Q N 1.045 120.875 119.800 0.049 0.000 2.167 31 Q HA -0.066 4.275 4.340 0.001 0.000 0.202 31 Q C 1.091 177.109 176.000 0.030 0.000 0.970 31 Q CA 0.772 56.586 55.803 0.018 0.000 0.855 31 Q CB -0.285 28.458 28.738 0.009 0.000 0.911 31 Q HN 0.805 nan 8.270 nan 0.000 0.438 32 S N -0.588 115.151 115.700 0.065 0.000 2.329 32 S HA 0.008 4.478 4.470 0.001 0.000 0.234 32 S C -0.159 174.476 174.600 0.059 0.000 1.288 32 S CA -0.382 57.815 58.200 -0.005 0.000 0.988 32 S CB 0.047 63.193 63.200 -0.090 0.000 0.924 32 S HN 0.483 nan 8.310 nan 0.000 0.479 33 H N -0.100 118.923 119.070 -0.079 0.000 3.852 33 H HA -0.081 4.475 4.556 0.001 0.000 0.267 33 H C 0.842 176.062 175.328 -0.181 0.000 0.661 33 H CA 0.571 56.550 56.048 -0.115 0.000 0.773 33 H CB -0.176 29.547 29.762 -0.066 0.000 1.294 33 H HN 0.570 nan 8.280 nan 0.000 0.301 34 K N 1.859 122.138 120.400 -0.202 0.000 1.974 34 K HA -0.188 4.133 4.320 0.001 0.000 0.232 34 K C 1.809 178.239 176.600 -0.284 0.000 1.027 34 K CA 2.273 58.325 56.287 -0.391 0.000 1.049 34 K CB -0.626 31.378 32.500 -0.825 0.000 0.732 34 K HN 0.385 nan 8.250 nan 0.000 0.452 35 F N 1.176 121.035 119.950 -0.152 0.000 2.664 35 F HA -0.004 4.523 4.527 0.000 0.000 0.297 35 F C 0.639 176.371 175.800 -0.114 0.000 1.164 35 F CA 0.568 58.504 58.000 -0.106 0.000 1.472 35 F CB -0.786 38.116 39.000 -0.164 0.000 1.108 35 F HN 0.230 nan 8.300 nan 0.000 0.596 36 K N 0.126 120.525 120.400 -0.002 0.000 3.162 36 K HA -0.242 4.078 4.320 0.001 0.000 0.268 36 K C -1.029 175.365 176.600 -0.343 0.000 1.062 36 K CA 0.583 56.794 56.287 -0.127 0.000 0.769 36 K CB -2.193 30.196 32.500 -0.185 0.000 1.274 36 K HN 0.571 nan 8.250 nan 0.000 0.478 37 H N -0.549 118.562 119.070 0.067 0.000 3.188 37 H HA 0.104 4.660 4.556 0.001 0.000 0.325 37 H C -0.918 174.328 175.328 -0.137 0.000 1.033 37 H CA -0.797 55.273 56.048 0.037 0.000 1.443 37 H CB 1.391 31.294 29.762 0.235 0.000 1.968 37 H HN 0.263 nan 8.280 nan 0.000 0.449 38 Q N 4.406 124.075 119.800 -0.218 0.000 2.256 38 Q HA 0.376 4.716 4.340 0.001 0.000 0.254 38 Q C -1.041 174.934 176.000 -0.041 0.000 0.916 38 Q CA -0.740 54.822 55.803 -0.401 0.000 0.932 38 Q CB 0.975 29.402 28.738 -0.518 0.000 1.207 38 Q HN 0.578 nan 8.270 nan 0.000 0.426 39 L N 3.070 124.322 121.223 0.049 0.000 2.290 39 L HA 0.363 4.703 4.340 0.001 0.000 0.284 39 L C -0.175 176.743 176.870 0.080 0.000 1.078 39 L CA -0.300 54.601 54.840 0.103 0.000 0.815 39 L CB 1.542 43.701 42.059 0.167 0.000 1.162 39 L HN 0.611 nan 8.230 nan 0.000 0.435 40 S N 3.750 119.492 115.700 0.069 0.000 2.557 40 S HA 0.738 5.208 4.470 0.001 0.000 0.291 40 S C -0.956 173.688 174.600 0.073 0.000 1.116 40 S CA -0.574 57.668 58.200 0.070 0.000 0.992 40 S CB 1.132 64.365 63.200 0.054 0.000 1.028 40 S HN 0.295 nan 8.310 nan 0.000 0.484 41 L N 3.537 124.811 121.223 0.085 0.000 2.346 41 L HA 0.679 5.019 4.340 0.001 0.000 0.276 41 L C -0.042 176.880 176.870 0.087 0.000 1.006 41 L CA -0.133 54.761 54.840 0.090 0.000 0.817 41 L CB 1.801 43.927 42.059 0.111 0.000 1.272 41 L HN 0.657 nan 8.230 nan 0.000 0.421 42 T N 2.843 117.445 114.554 0.080 0.000 2.928 42 T HA 0.467 4.818 4.350 0.001 0.000 0.296 42 T C -1.145 173.613 174.700 0.098 0.000 1.000 42 T CA -0.352 61.788 62.100 0.067 0.000 0.989 42 T CB 1.151 70.023 68.868 0.008 0.000 1.005 42 T HN 0.258 nan 8.240 nan 0.000 0.442 43 F N 4.373 124.326 119.950 0.005 0.000 2.421 43 F HA 0.698 5.225 4.527 0.000 0.000 0.337 43 F C -0.118 175.682 175.800 0.000 0.000 1.105 43 F CA -0.417 57.614 58.000 0.052 0.000 1.049 43 F CB 1.020 40.096 39.000 0.126 0.000 1.139 43 F HN 0.656 nan 8.300 nan 0.000 0.479 44 Q N 3.899 123.178 119.800 -0.869 0.000 2.522 44 Q HA 0.688 5.029 4.340 0.001 0.000 0.285 44 Q C -2.488 173.214 176.000 -0.497 0.000 0.982 44 Q CA -1.154 54.334 55.803 -0.524 0.000 0.805 44 Q CB 2.359 30.934 28.738 -0.273 0.000 1.457 44 Q HN 0.500 nan 8.270 nan 0.000 0.394 45 V N 1.524 121.361 119.914 -0.128 0.000 2.524 45 V HA 0.451 4.571 4.120 0.001 0.000 0.297 45 V C -0.696 175.432 176.094 0.057 0.000 1.035 45 V CA -0.474 61.825 62.300 -0.003 0.000 0.867 45 V CB 1.888 33.834 31.823 0.205 0.000 1.004 45 V HN 0.914 nan 8.190 nan 0.000 0.426 46 T N 4.201 118.752 114.554 -0.006 0.000 2.845 46 T HA 0.700 5.050 4.350 0.001 0.000 0.288 46 T C -0.495 174.212 174.700 0.012 0.000 0.980 46 T CA -0.349 61.749 62.100 -0.002 0.000 1.071 46 T CB 1.629 70.471 68.868 -0.043 0.000 0.941 46 T HN 0.755 nan 8.240 nan 0.000 0.487 47 E N 1.231 121.448 120.200 0.028 0.000 2.375 47 E HA 0.291 4.641 4.350 0.001 0.000 0.280 47 E C -1.243 175.365 176.600 0.014 0.000 0.972 47 E CA -0.724 55.688 56.400 0.019 0.000 0.782 47 E CB 1.255 30.986 29.700 0.053 0.000 1.229 47 E HN 0.371 nan 8.360 nan 0.000 0.439 48 K N 1.426 121.828 120.400 0.003 0.000 2.484 48 K HA 0.055 4.375 4.320 0.001 0.000 0.280 48 K C 0.462 177.080 176.600 0.030 0.000 1.013 48 K CA 0.753 57.048 56.287 0.015 0.000 1.029 48 K CB 0.379 32.888 32.500 0.014 0.000 0.902 48 K HN 0.564 nan 8.250 nan 0.000 0.481 49 T N 1.786 116.364 114.554 0.040 0.000 3.026 49 T HA -0.207 4.143 4.350 0.001 0.000 0.271 49 T C 1.540 176.286 174.700 0.076 0.000 1.149 49 T CA 1.162 63.296 62.100 0.056 0.000 1.088 49 T CB -0.155 68.746 68.868 0.055 0.000 0.857 49 T HN 0.619 nan 8.240 nan 0.000 0.551 50 Q N 0.936 120.781 119.800 0.075 0.000 2.311 50 Q HA 0.030 4.370 4.340 0.001 0.000 0.203 50 Q C 1.382 177.480 176.000 0.163 0.000 0.954 50 Q CA 0.730 56.599 55.803 0.110 0.000 0.885 50 Q CB 0.202 28.994 28.738 0.090 0.000 0.963 50 Q HN 0.407 nan 8.270 nan 0.000 0.471 51 R N 0.195 120.744 120.500 0.082 0.000 2.700 51 R HA 0.168 4.508 4.340 0.001 0.000 0.377 51 R C 1.111 177.286 176.300 -0.208 0.000 1.130 51 R CA -0.093 55.988 56.100 -0.032 0.000 1.055 51 R CB 0.439 30.678 30.300 -0.102 0.000 1.387 51 R HN 0.215 nan 8.270 nan 0.000 0.580 52 R N 0.785 121.274 120.500 -0.019 0.000 2.189 52 R HA -0.064 4.277 4.340 0.001 0.000 0.218 52 R C 1.548 177.836 176.300 -0.020 0.000 1.074 52 R CA 0.800 56.900 56.100 -0.001 0.000 0.991 52 R CB -0.340 30.008 30.300 0.081 0.000 0.883 52 R HN 0.439 nan 8.270 nan 0.000 0.457 53 W N 0.054 121.430 121.300 0.127 0.000 2.424 53 W HA -0.146 4.514 4.660 0.000 0.000 0.264 53 W C 0.904 177.493 176.519 0.116 0.000 1.229 53 W CA 0.048 57.452 57.345 0.099 0.000 1.208 53 W CB -0.774 28.734 29.460 0.080 0.000 1.127 53 W HN 0.076 nan 8.180 nan 0.000 0.588 54 F N 1.721 121.017 119.950 -1.090 0.000 2.270 54 F HA 0.047 4.574 4.527 0.001 0.000 0.295 54 F C 2.390 177.939 175.800 -0.419 0.000 1.087 54 F CA 1.386 58.780 58.000 -1.011 0.000 1.365 54 F CB -0.476 37.796 39.000 -1.214 0.000 1.056 54 F HN -0.297 nan 8.300 nan 0.000 0.506 55 L N -0.149 121.031 121.223 -0.071 0.000 2.141 55 L HA -0.169 4.172 4.340 0.001 0.000 0.209 55 L C 1.771 178.623 176.870 -0.029 0.000 1.094 55 L CA 1.292 56.133 54.840 0.001 0.000 0.763 55 L CB -0.796 41.331 42.059 0.114 0.000 0.908 55 L HN 0.079 nan 8.230 nan 0.000 0.437 56 D N 0.176 120.577 120.400 0.002 0.000 2.103 56 D HA -0.139 4.501 4.640 0.001 0.000 0.199 56 D C 2.191 178.482 176.300 -0.015 0.000 0.978 56 D CA 0.954 54.981 54.000 0.045 0.000 0.829 56 D CB -0.028 40.833 40.800 0.101 0.000 0.981 56 D HN 0.079 nan 8.370 nan 0.000 0.464 57 K N 0.265 120.633 120.400 -0.054 0.000 2.113 57 K HA -0.125 4.196 4.320 0.001 0.000 0.208 57 K C 2.167 178.652 176.600 -0.192 0.000 1.047 57 K CA 0.517 56.745 56.287 -0.099 0.000 0.928 57 K CB -0.269 32.165 32.500 -0.110 0.000 0.716 57 K HN 0.188 nan 8.250 nan 0.000 0.446 58 L N 0.592 121.640 121.223 -0.291 0.000 1.989 58 L HA -0.258 4.083 4.340 0.001 0.000 0.211 58 L C 2.340 179.064 176.870 -0.243 0.000 1.071 58 L CA 1.378 56.015 54.840 -0.339 0.000 0.749 58 L CB -0.520 41.224 42.059 -0.524 0.000 0.890 58 L HN 0.030 nan 8.230 nan 0.000 0.431 59 V N 0.261 120.114 119.914 -0.101 0.000 2.278 59 V HA -0.380 3.740 4.120 0.001 0.000 0.251 59 V C 2.228 178.337 176.094 0.025 0.000 1.062 59 V CA 2.346 64.700 62.300 0.091 0.000 1.038 59 V CB -0.735 31.190 31.823 0.171 0.000 0.646 59 V HN 0.607 nan 8.190 nan 0.000 0.447 60 D N -0.228 120.161 120.400 -0.018 0.000 2.144 60 D HA -0.182 4.458 4.640 0.001 0.000 0.200 60 D C 2.082 178.333 176.300 -0.082 0.000 0.978 60 D CA 1.634 55.613 54.000 -0.034 0.000 0.833 60 D CB -0.123 40.654 40.800 -0.039 0.000 0.961 60 D HN 0.582 nan 8.370 nan 0.000 0.470 61 E N -0.325 119.780 120.200 -0.158 0.000 2.072 61 E HA -0.067 4.283 4.350 0.001 0.000 0.190 61 E C 2.306 178.823 176.600 -0.138 0.000 0.982 61 E CA 0.725 56.947 56.400 -0.297 0.000 0.803 61 E CB 0.001 29.371 29.700 -0.550 0.000 0.755 61 E HN 0.440 nan 8.360 nan 0.000 0.453 62 I N -0.223 120.328 120.570 -0.032 0.000 2.617 62 I HA -0.055 4.115 4.170 0.001 0.000 0.256 62 I C 1.686 177.909 176.117 0.176 0.000 1.167 62 I CA 0.775 62.124 61.300 0.082 0.000 1.469 62 I CB -0.085 37.806 38.000 -0.182 0.000 1.098 62 I HN 0.301 nan 8.210 nan 0.000 0.436 63 G N 1.139 109.993 108.800 0.089 0.000 2.179 63 G HA2 -0.232 3.728 3.960 0.001 0.000 0.260 63 G HA3 -0.232 3.728 3.960 0.001 0.000 0.260 63 G C 0.107 175.063 174.900 0.094 0.000 0.977 63 G CA 0.243 45.396 45.100 0.087 0.000 0.641 63 G HN 0.316 nan 8.290 nan 0.000 0.533 64 V N -1.331 118.648 119.914 0.109 0.000 3.264 64 V HA 0.839 4.960 4.120 0.001 0.000 0.294 64 V C 0.540 176.724 176.094 0.150 0.000 1.429 64 V CA 1.266 63.635 62.300 0.114 0.000 1.053 64 V CB 1.736 33.619 31.823 0.099 0.000 1.128 64 V HN 2.400 nan 8.190 nan 0.000 0.452 65 G N 2.222 111.091 108.800 0.115 0.000 2.526 65 G HA2 0.265 4.225 3.960 0.001 0.000 0.250 65 G HA3 0.265 4.225 3.960 0.001 0.000 0.250 65 G C -1.349 173.614 174.900 0.104 0.000 1.289 65 G CA 0.574 45.679 45.100 0.008 0.000 0.947 65 G HN 2.445 nan 8.290 nan 0.000 0.517 66 Y N -3.756 116.459 120.300 -0.142 0.000 2.750 66 Y HA 0.763 5.314 4.550 0.000 0.000 0.335 66 Y C -0.673 175.199 175.900 -0.047 0.000 1.252 66 Y CA -1.145 56.935 58.100 -0.034 0.000 1.064 66 Y CB 0.671 39.118 38.460 -0.023 0.000 1.321 66 Y HN 1.051 nan 8.280 nan 0.000 0.451 67 V N 2.394 122.504 119.914 0.327 0.000 2.628 67 V HA 0.757 4.877 4.120 0.001 0.000 0.306 67 V C -0.265 176.017 176.094 0.312 0.000 1.045 67 V CA -0.681 61.750 62.300 0.218 0.000 0.905 67 V CB 1.625 33.563 31.823 0.192 0.000 0.997 67 V HN 0.978 nan 8.190 nan 0.000 0.436 68 R N 1.490 122.108 120.500 0.197 0.000 0.000 68 R HA 0.774 5.114 4.340 0.001 0.000 0.000 68 R C -1.590 174.774 176.300 0.106 0.000 0.000 68 R CA -0.833 55.376 56.100 0.181 0.000 0.000 68 R CB 1.681 32.097 30.300 0.194 0.000 0.000 68 R HN 0.479 nan 8.270 nan 0.000 0.000 69 D N 0.082 120.531 120.400 0.081 0.000 2.476 69 D HA 0.273 4.913 4.640 0.001 0.000 0.251 69 D C -0.801 175.526 176.300 0.045 0.000 1.291 69 D CA -0.411 53.625 54.000 0.060 0.000 0.939 69 D CB 1.809 42.642 40.800 0.055 0.000 1.221 69 D HN 0.511 nan 8.370 nan 0.000 0.567 70 R N 1.192 121.714 120.500 0.037 0.000 3.039 70 R HA 0.467 4.807 4.340 0.001 0.000 0.336 70 R C 1.278 177.592 176.300 0.024 0.000 1.258 70 R CA -0.231 55.886 56.100 0.028 0.000 1.125 70 R CB 0.684 30.997 30.300 0.021 0.000 1.427 70 R HN 0.615 nan 8.270 nan 0.000 0.588 71 G N 0.469 109.285 108.800 0.027 0.000 3.031 71 G HA2 -0.458 3.503 3.960 0.001 0.000 0.289 71 G HA3 -0.458 3.503 3.960 0.001 0.000 0.289 71 G C 1.200 176.116 174.900 0.026 0.000 1.393 71 G CA 0.479 45.594 45.100 0.025 0.000 1.010 71 G HN 0.407 nan 8.290 nan 0.000 0.579 72 S N 0.608 116.321 115.700 0.020 0.000 2.345 72 S HA 0.264 4.734 4.470 0.001 0.000 0.220 72 S C 1.642 176.254 174.600 0.021 0.000 1.031 72 S CA 2.416 60.627 58.200 0.020 0.000 0.996 72 S CB -0.941 62.267 63.200 0.013 0.000 0.882 72 S HN 2.196 nan 8.310 nan 0.000 0.445 73 V N -0.784 119.140 119.914 0.017 0.000 3.096 73 V HA 0.855 4.975 4.120 0.001 0.000 0.319 73 V C -0.460 175.650 176.094 0.026 0.000 1.082 73 V CA -0.707 61.603 62.300 0.017 0.000 1.022 73 V CB 1.698 33.523 31.823 0.004 0.000 1.103 73 V HN 0.393 nan 8.190 nan 0.000 0.455 74 S N 1.135 116.854 115.700 0.031 0.000 2.618 74 S HA 0.719 5.189 4.470 0.001 0.000 0.277 74 S C -1.619 173.008 174.600 0.044 0.000 1.138 74 S CA -0.716 57.511 58.200 0.045 0.000 0.844 74 S CB 1.864 65.100 63.200 0.061 0.000 1.127 74 S HN 0.998 nan 8.310 nan 0.000 0.474 75 D N 0.084 120.512 120.400 0.047 0.000 2.547 75 D HA 0.452 5.093 4.640 0.001 0.000 0.231 75 D C -1.617 174.712 176.300 0.048 0.000 1.099 75 D CA -0.418 53.601 54.000 0.032 0.000 0.901 75 D CB 0.974 41.756 40.800 -0.030 0.000 1.478 75 D HN 0.472 nan 8.370 nan 0.000 0.471 76 Y N 1.153 121.418 120.300 -0.059 0.000 2.334 76 Y HA 0.599 5.149 4.550 0.001 0.000 0.336 76 Y C -1.649 174.153 175.900 -0.163 0.000 0.960 76 Y CA -0.813 57.241 58.100 -0.077 0.000 1.164 76 Y CB 0.387 38.849 38.460 0.004 0.000 1.155 76 Y HN 0.264 nan 8.280 nan 0.000 0.478 77 I N 6.796 126.762 120.570 -1.007 0.000 2.460 77 I HA 0.436 4.607 4.170 0.001 0.000 0.298 77 I C -1.432 174.107 176.117 -0.963 0.000 0.989 77 I CA -0.807 59.957 61.300 -0.893 0.000 1.173 77 I CB 1.824 39.304 38.000 -0.866 0.000 1.338 77 I HN 0.626 nan 8.210 nan 0.000 0.456 78 L N 5.453 126.411 121.223 -0.442 0.000 2.568 78 L HA 0.461 4.801 4.340 0.001 0.000 0.262 78 L C -0.171 176.697 176.870 -0.003 0.000 0.980 78 L CA 0.653 55.380 54.840 -0.188 0.000 0.882 78 L CB 1.500 43.558 42.059 -0.002 0.000 1.198 78 L HN 0.563 nan 8.230 nan 0.000 0.425 79 S N 1.477 117.177 115.700 0.000 0.000 2.524 79 S HA 0.247 4.717 4.470 0.001 0.000 0.222 79 S C 0.075 174.728 174.600 0.087 0.000 1.040 79 S CA -0.182 58.055 58.200 0.061 0.000 0.915 79 S CB 0.214 63.449 63.200 0.058 0.000 0.831 79 S HN 0.686 nan 8.310 nan 0.000 0.492 80 E N 1.848 122.099 120.200 0.085 0.000 2.606 80 E HA -0.003 4.348 4.350 0.001 0.000 0.248 80 E C 0.621 177.287 176.600 0.109 0.000 1.005 80 E CA -0.039 56.417 56.400 0.093 0.000 0.946 80 E CB 0.339 30.092 29.700 0.088 0.000 0.928 80 E HN 0.355 nan 8.360 nan 0.000 0.494 81 I N 3.490 124.128 120.570 0.113 0.000 2.053 81 I HA -0.407 3.763 4.170 0.001 0.000 0.236 81 I C 2.515 178.726 176.117 0.156 0.000 1.038 81 I CA 1.761 63.143 61.300 0.137 0.000 1.304 81 I CB -0.439 37.635 38.000 0.123 0.000 1.023 81 I HN 0.502 nan 8.210 nan 0.000 0.395 82 K N 1.346 121.816 120.400 0.118 0.000 2.052 82 K HA -0.208 4.112 4.320 0.001 0.000 0.215 82 K C -0.665 176.026 176.600 0.152 0.000 1.053 82 K CA 2.322 58.674 56.287 0.108 0.000 0.934 82 K CB -1.472 31.069 32.500 0.070 0.000 0.717 82 K HN 0.193 nan 8.250 nan 0.000 0.450 83 P HA -0.102 nan 4.420 nan 0.000 0.216 83 P C 1.308 178.727 177.300 0.199 0.000 1.153 83 P CA 0.773 63.969 63.100 0.160 0.000 0.844 83 P CB -0.059 31.715 31.700 0.124 0.000 0.787 84 L N -0.681 120.648 121.223 0.176 0.000 2.043 84 L HA -0.213 4.128 4.340 0.001 0.000 0.212 84 L C 2.360 179.351 176.870 0.202 0.000 1.075 84 L CA 2.024 56.974 54.840 0.184 0.000 0.752 84 L CB -1.616 40.543 42.059 0.165 0.000 0.891 84 L HN 0.098 nan 8.230 nan 0.000 0.432 85 H N -0.957 118.186 119.070 0.122 0.000 2.389 85 H HA -0.134 4.423 4.556 0.001 0.000 0.299 85 H C 2.022 177.410 175.328 0.100 0.000 1.081 85 H CA 1.707 57.814 56.048 0.098 0.000 1.345 85 H CB 0.135 29.947 29.762 0.083 0.000 1.393 85 H HN 0.486 nan 8.280 nan 0.000 0.520 86 N N -0.107 118.774 118.700 0.301 0.000 2.216 86 N HA -0.142 4.598 4.740 0.001 0.000 0.183 86 N C 1.835 177.500 175.510 0.260 0.000 1.017 86 N CA 0.862 54.070 53.050 0.263 0.000 0.861 86 N CB -0.447 38.185 38.487 0.241 0.000 0.986 86 N HN 0.194 nan 8.380 nan 0.000 0.428 87 F N 0.870 120.879 119.950 0.099 0.000 2.128 87 F HA 0.160 4.687 4.527 0.000 0.000 0.295 87 F C 1.641 177.390 175.800 -0.085 0.000 1.100 87 F CA 1.027 59.025 58.000 -0.004 0.000 1.260 87 F CB -0.331 38.576 39.000 -0.154 0.000 1.009 87 F HN 0.015 nan 8.300 nan 0.000 0.476 88 L N -0.299 120.842 121.223 -0.136 0.000 2.549 88 L HA -0.142 4.198 4.340 0.001 0.000 0.229 88 L C 1.889 178.626 176.870 -0.220 0.000 1.158 88 L CA 1.074 55.774 54.840 -0.233 0.000 0.842 88 L CB -0.839 41.174 42.059 -0.076 0.000 0.952 88 L HN 0.213 nan 8.230 nan 0.000 0.452 89 T N -1.427 113.031 114.554 -0.160 0.000 2.976 89 T HA -0.084 4.267 4.350 0.001 0.000 0.257 89 T C 1.757 176.396 174.700 -0.103 0.000 1.051 89 T CA 0.796 62.826 62.100 -0.116 0.000 1.141 89 T CB 0.106 68.958 68.868 -0.026 0.000 0.881 89 T HN 0.377 nan 8.240 nan 0.000 0.461 90 Q N 0.042 119.784 119.800 -0.097 0.000 2.432 90 Q HA 0.234 4.574 4.340 0.001 0.000 0.205 90 Q C 1.799 177.752 176.000 -0.077 0.000 0.945 90 Q CA 0.393 56.174 55.803 -0.037 0.000 0.924 90 Q CB 0.093 28.896 28.738 0.109 0.000 1.016 90 Q HN 0.292 nan 8.270 nan 0.000 0.503 91 L N 0.063 121.123 121.223 -0.273 0.000 2.357 91 L HA -0.012 4.328 4.340 0.001 0.000 0.211 91 L C 2.296 179.109 176.870 -0.095 0.000 1.075 91 L CA 0.956 55.659 54.840 -0.229 0.000 0.830 91 L CB -0.126 41.555 42.059 -0.630 0.000 0.996 91 L HN 0.058 nan 8.230 nan 0.000 0.467 92 Q N 1.121 120.824 119.800 -0.163 0.000 2.118 92 Q HA -0.199 4.141 4.340 0.001 0.000 0.211 92 Q C -0.817 175.088 176.000 -0.159 0.000 0.998 92 Q CA 2.721 58.443 55.803 -0.136 0.000 0.872 92 Q CB -1.501 27.152 28.738 -0.141 0.000 0.925 92 Q HN 0.385 nan 8.270 nan 0.000 0.414 93 P HA -0.087 nan 4.420 nan 0.000 0.239 93 P C 0.445 177.434 177.300 -0.518 0.000 1.184 93 P CA 0.880 63.731 63.100 -0.416 0.000 0.760 93 P CB -0.281 31.083 31.700 -0.561 0.000 0.884 94 F N -0.975 118.929 119.950 -0.078 0.000 2.712 94 F HA 0.250 4.778 4.527 0.001 0.000 0.297 94 F C 1.562 177.324 175.800 -0.063 0.000 1.114 94 F CA -0.333 57.627 58.000 -0.067 0.000 1.305 94 F CB -0.342 38.610 39.000 -0.079 0.000 1.086 94 F HN -0.281 nan 8.300 nan 0.000 0.599 95 L N 0.816 122.090 121.223 0.084 0.000 2.452 95 L HA 0.119 4.459 4.340 0.001 0.000 0.267 95 L C 1.153 178.032 176.870 0.015 0.000 1.188 95 L CA 0.351 55.214 54.840 0.039 0.000 0.821 95 L CB 0.721 42.788 42.059 0.013 0.000 1.102 95 L HN 0.065 nan 8.230 nan 0.000 0.470 96 K N 1.239 121.642 120.400 0.005 0.000 2.511 96 K HA 0.260 4.580 4.320 0.001 0.000 0.206 96 K C 1.202 177.792 176.600 -0.017 0.000 1.333 96 K CA 0.133 56.417 56.287 -0.006 0.000 0.957 96 K CB 0.580 33.079 32.500 -0.002 0.000 1.172 96 K HN 0.469 nan 8.250 nan 0.000 0.547 97 L N 0.319 121.530 121.223 -0.019 0.000 2.701 97 L HA 0.206 4.546 4.340 0.001 0.000 0.238 97 L C 1.155 178.011 176.870 -0.023 0.000 1.106 97 L CA 0.318 55.143 54.840 -0.025 0.000 0.898 97 L CB 0.410 42.449 42.059 -0.032 0.000 1.188 97 L HN -0.054 nan 8.230 nan 0.000 0.508 98 K N -0.255 120.136 120.400 -0.015 0.000 2.447 98 K HA 0.090 4.410 4.320 0.001 0.000 0.205 98 K C 1.288 177.883 176.600 -0.009 0.000 1.059 98 K CA -0.097 56.185 56.287 -0.009 0.000 1.065 98 K CB 0.893 33.396 32.500 0.004 0.000 0.885 98 K HN 0.121 nan 8.250 nan 0.000 0.545 99 Q N 1.983 121.771 119.800 -0.019 0.000 2.181 99 Q HA -0.160 4.180 4.340 0.001 0.000 0.205 99 Q C 1.434 177.408 176.000 -0.044 0.000 0.980 99 Q CA 1.556 57.339 55.803 -0.034 0.000 0.862 99 Q CB 0.283 28.994 28.738 -0.043 0.000 0.905 99 Q HN 0.180 nan 8.270 nan 0.000 0.429 100 K N 0.065 120.440 120.400 -0.041 0.000 1.980 100 K HA -0.156 4.165 4.320 0.001 0.000 0.208 100 K C 2.178 178.752 176.600 -0.044 0.000 1.043 100 K CA 1.547 57.804 56.287 -0.051 0.000 0.938 100 K CB -0.292 32.180 32.500 -0.048 0.000 0.724 100 K HN 0.384 nan 8.250 nan 0.000 0.438 101 Q N 0.824 120.608 119.800 -0.027 0.000 2.182 101 Q HA -0.272 4.069 4.340 0.001 0.000 0.213 101 Q C 2.176 178.173 176.000 -0.005 0.000 1.000 101 Q CA 1.881 57.677 55.803 -0.011 0.000 0.889 101 Q CB -0.735 28.004 28.738 0.001 0.000 0.932 101 Q HN 0.332 nan 8.270 nan 0.000 0.415 102 A N 2.067 124.884 122.820 -0.005 0.000 1.842 102 A HA -0.302 4.019 4.320 0.001 0.000 0.217 102 A C 1.853 179.413 177.584 -0.040 0.000 1.206 102 A CA 2.081 54.115 52.037 -0.005 0.000 0.630 102 A CB -1.213 17.776 19.000 -0.019 0.000 0.839 102 A HN 0.575 nan 8.150 nan 0.000 0.447 103 N N -0.220 118.439 118.700 -0.067 0.000 2.091 103 N HA -0.185 4.555 4.740 0.001 0.000 0.193 103 N C 1.649 177.099 175.510 -0.100 0.000 1.021 103 N CA 1.506 54.500 53.050 -0.094 0.000 0.862 103 N CB -0.377 38.049 38.487 -0.102 0.000 1.018 103 N HN 0.459 nan 8.380 nan 0.000 0.429 104 L N 0.435 121.602 121.223 -0.093 0.000 2.079 104 L HA -0.172 4.168 4.340 0.001 0.000 0.210 104 L C 2.107 178.962 176.870 -0.025 0.000 1.081 104 L CA 0.790 55.568 54.840 -0.104 0.000 0.752 104 L CB -0.275 41.745 42.059 -0.064 0.000 0.896 104 L HN 0.114 nan 8.230 nan 0.000 0.433 105 V N -0.511 119.405 119.914 0.004 0.000 2.295 105 V HA -0.297 3.824 4.120 0.001 0.000 0.246 105 V C 2.416 178.530 176.094 0.034 0.000 1.049 105 V CA 1.253 63.581 62.300 0.046 0.000 1.024 105 V CB -0.445 31.412 31.823 0.056 0.000 0.648 105 V HN 0.240 nan 8.190 nan 0.000 0.447 106 L N 0.265 121.462 121.223 -0.043 0.000 1.944 106 L HA -0.246 4.094 4.340 0.001 0.000 0.218 106 L C 2.415 179.304 176.870 0.031 0.000 1.075 106 L CA 2.392 57.170 54.840 -0.103 0.000 0.767 106 L CB -1.695 40.244 42.059 -0.199 0.000 0.890 106 L HN 0.417 nan 8.230 nan 0.000 0.434 107 K N 0.083 120.475 120.400 -0.013 0.000 2.030 107 K HA -0.262 4.058 4.320 0.001 0.000 0.222 107 K C 2.106 178.797 176.600 0.151 0.000 1.056 107 K CA 2.271 58.559 56.287 0.002 0.000 0.957 107 K CB -0.306 32.066 32.500 -0.213 0.000 0.727 107 K HN 0.222 nan 8.250 nan 0.000 0.452 108 I N 1.183 121.876 120.570 0.204 0.000 2.074 108 I HA -0.388 3.782 4.170 0.001 0.000 0.238 108 I C 2.491 178.758 176.117 0.249 0.000 1.037 108 I CA 1.484 62.986 61.300 0.336 0.000 1.301 108 I CB -0.665 37.502 38.000 0.277 0.000 1.016 108 I HN 0.310 nan 8.210 nan 0.000 0.400 109 I N 1.031 121.728 120.570 0.211 0.000 2.121 109 I HA -0.359 3.811 4.170 0.001 0.000 0.243 109 I C 2.687 178.929 176.117 0.207 0.000 1.047 109 I CA 2.012 63.447 61.300 0.225 0.000 1.308 109 I CB -1.378 36.819 38.000 0.328 0.000 1.015 109 I HN 0.442 nan 8.210 nan 0.000 0.410 110 E N 0.144 120.477 120.200 0.222 0.000 2.085 110 E HA -0.251 4.099 4.350 0.001 0.000 0.194 110 E C 1.929 178.620 176.600 0.152 0.000 0.994 110 E CA 1.030 57.532 56.400 0.170 0.000 0.801 110 E CB -0.311 29.493 29.700 0.174 0.000 0.743 110 E HN 0.606 nan 8.360 nan 0.000 0.453 111 Q N 0.342 120.258 119.800 0.195 0.000 2.424 111 Q HA 0.027 4.368 4.340 0.001 0.000 0.204 111 Q C 2.180 178.275 176.000 0.158 0.000 0.933 111 Q CA -0.013 55.901 55.803 0.186 0.000 0.929 111 Q CB -0.146 28.745 28.738 0.256 0.000 1.037 111 Q HN 0.195 nan 8.270 nan 0.000 0.511 112 L N 2.422 123.742 121.223 0.162 0.000 2.082 112 L HA -0.216 4.125 4.340 0.001 0.000 0.223 112 L C -0.776 176.166 176.870 0.120 0.000 1.086 112 L CA 2.472 57.401 54.840 0.148 0.000 0.793 112 L CB -1.657 40.485 42.059 0.139 0.000 0.896 112 L HN 0.149 nan 8.230 nan 0.000 0.441 113 P HA -0.158 nan 4.420 nan 0.000 0.208 113 P C 1.602 178.944 177.300 0.070 0.000 1.200 113 P CA 2.193 65.334 63.100 0.069 0.000 0.924 113 P CB -0.478 31.255 31.700 0.055 0.000 0.774 114 S N -0.565 115.180 115.700 0.075 0.000 2.641 114 S HA 0.062 4.532 4.470 0.001 0.000 0.239 114 S C 1.893 176.554 174.600 0.102 0.000 0.972 114 S CA 0.679 58.925 58.200 0.076 0.000 0.954 114 S CB -1.248 61.996 63.200 0.074 0.000 0.767 114 S HN 0.225 nan 8.310 nan 0.000 0.539 115 A N 1.247 124.141 122.820 0.124 0.000 2.119 115 A HA 0.213 4.534 4.320 0.001 0.000 0.216 115 A C 1.843 179.577 177.584 0.250 0.000 1.152 115 A CA 0.654 52.800 52.037 0.182 0.000 0.708 115 A CB -0.222 18.898 19.000 0.200 0.000 0.805 115 A HN 0.516 nan 8.150 nan 0.000 0.460 116 K N -0.219 120.259 120.400 0.130 0.000 2.699 116 K HA 0.236 4.556 4.320 0.001 0.000 0.210 116 K C 0.573 177.189 176.600 0.027 0.000 1.076 116 K CA -0.052 56.257 56.287 0.035 0.000 1.109 116 K CB 0.193 32.596 32.500 -0.163 0.000 0.862 116 K HN 0.565 nan 8.250 nan 0.000 0.470 117 E N -0.079 120.190 120.200 0.115 0.000 2.226 117 E HA 0.032 4.382 4.350 0.001 0.000 0.238 117 E C -0.260 176.443 176.600 0.172 0.000 0.859 117 E CA 0.077 56.532 56.400 0.092 0.000 1.114 117 E CB 0.194 29.940 29.700 0.077 0.000 1.184 117 E HN 0.056 nan 8.360 nan 0.000 0.517 118 S N 0.997 116.791 115.700 0.157 0.000 2.505 118 S HA 0.084 4.554 4.470 0.001 0.000 0.276 118 S C -2.052 172.662 174.600 0.191 0.000 1.274 118 S CA -1.443 56.849 58.200 0.153 0.000 1.053 118 S CB 0.843 64.094 63.200 0.085 0.000 0.919 118 S HN -0.019 nan 8.310 nan 0.000 0.490 119 P HA -0.144 nan 4.420 nan 0.000 0.218 119 P C 0.491 177.742 177.300 -0.082 0.000 1.147 119 P CA 1.271 64.275 63.100 -0.161 0.000 0.827 119 P CB 0.117 31.700 31.700 -0.195 0.000 0.778 120 D N -1.513 118.876 120.400 -0.018 0.000 2.271 120 D HA -0.055 4.585 4.640 0.001 0.000 0.206 120 D C 1.736 178.008 176.300 -0.045 0.000 0.967 120 D CA 0.678 54.648 54.000 -0.049 0.000 0.867 120 D CB -0.094 40.683 40.800 -0.038 0.000 0.960 120 D HN 0.267 nan 8.370 nan 0.000 0.509 121 K N 0.091 120.504 120.400 0.023 0.000 2.432 121 K HA -0.082 4.238 4.320 0.001 0.000 0.196 121 K C 1.733 178.349 176.600 0.026 0.000 1.038 121 K CA 0.184 56.477 56.287 0.009 0.000 0.986 121 K CB 0.095 32.630 32.500 0.059 0.000 0.782 121 K HN -0.033 nan 8.250 nan 0.000 0.485 122 F N 1.031 120.929 119.950 -0.088 0.000 2.147 122 F HA -0.053 4.474 4.527 0.001 0.000 0.291 122 F C 1.474 177.163 175.800 -0.184 0.000 1.093 122 F CA 0.691 58.648 58.000 -0.072 0.000 1.263 122 F CB -0.290 38.720 39.000 0.015 0.000 1.036 122 F HN -0.114 nan 8.300 nan 0.000 0.481 123 L N 0.869 121.823 121.223 -0.448 0.000 2.265 123 L HA -0.186 4.155 4.340 0.001 0.000 0.215 123 L C 2.305 178.879 176.870 -0.493 0.000 1.117 123 L CA 1.677 56.180 54.840 -0.561 0.000 0.782 123 L CB -1.431 40.416 42.059 -0.352 0.000 0.914 123 L HN 0.402 nan 8.230 nan 0.000 0.441 124 E N -0.444 119.471 120.200 -0.475 0.000 2.150 124 E HA -0.148 4.202 4.350 0.001 0.000 0.193 124 E C 2.120 178.016 176.600 -1.173 0.000 0.985 124 E CA 0.823 56.813 56.400 -0.684 0.000 0.814 124 E CB 0.363 29.709 29.700 -0.590 0.000 0.752 124 E HN 0.288 nan 8.360 nan 0.000 0.466 125 V N -0.056 119.310 119.914 -0.913 0.000 2.649 125 V HA -0.196 3.925 4.120 0.001 0.000 0.248 125 V C 2.281 178.105 176.094 -0.451 0.000 1.054 125 V CA 0.910 62.680 62.300 -0.883 0.000 1.073 125 V CB -0.093 31.505 31.823 -0.376 0.000 0.699 125 V HN 0.477 nan 8.190 nan 0.000 0.463 126 C N 0.181 119.185 119.300 -0.492 0.000 2.419 126 C HA -0.140 4.321 4.460 0.001 0.000 0.283 126 C C 2.892 177.750 174.990 -0.219 0.000 1.373 126 C CA 1.735 60.527 59.018 -0.376 0.000 1.781 126 C CB -1.195 26.223 27.740 -0.538 0.000 1.886 126 C HN 0.604 nan 8.230 nan 0.000 0.520 127 T N -0.948 113.460 114.554 -0.244 0.000 2.942 127 T HA -0.113 4.237 4.350 0.001 0.000 0.265 127 T C 1.598 176.419 174.700 0.201 0.000 1.062 127 T CA 0.881 62.942 62.100 -0.064 0.000 1.139 127 T CB -0.189 68.616 68.868 -0.104 0.000 0.883 127 T HN 0.717 nan 8.240 nan 0.000 0.468 128 W N 1.028 122.294 121.300 -0.057 0.000 2.338 128 W HA -0.169 4.492 4.660 0.001 0.000 0.304 128 W C 2.313 178.810 176.519 -0.035 0.000 1.212 128 W CA -0.056 57.269 57.345 -0.033 0.000 1.264 128 W CB -0.450 29.000 29.460 -0.016 0.000 1.142 128 W HN 0.050 nan 8.180 nan 0.000 0.512 129 V N 0.488 120.520 119.914 0.197 0.000 2.261 129 V HA -0.321 3.800 4.120 0.001 0.000 0.246 129 V C 1.911 178.034 176.094 0.048 0.000 1.047 129 V CA 2.088 64.441 62.300 0.087 0.000 1.015 129 V CB -1.071 30.763 31.823 0.018 0.000 0.642 129 V HN 0.081 nan 8.190 nan 0.000 0.446 130 D N -0.179 120.233 120.400 0.020 0.000 2.126 130 D HA -0.244 4.397 4.640 0.001 0.000 0.190 130 D C 2.322 178.638 176.300 0.026 0.000 1.001 130 D CA 1.732 55.735 54.000 0.004 0.000 0.841 130 D CB -0.377 40.416 40.800 -0.013 0.000 0.949 130 D HN 0.551 nan 8.370 nan 0.000 0.446 131 Q N 0.088 119.922 119.800 0.058 0.000 2.118 131 Q HA -0.201 4.139 4.340 0.001 0.000 0.211 131 Q C 2.554 178.570 176.000 0.026 0.000 0.998 131 Q CA 1.196 57.027 55.803 0.047 0.000 0.872 131 Q CB -0.246 28.533 28.738 0.069 0.000 0.925 131 Q HN 0.411 nan 8.270 nan 0.000 0.414 132 I N 0.343 120.934 120.570 0.035 0.000 2.163 132 I HA -0.295 3.875 4.170 0.001 0.000 0.243 132 I C 2.375 178.497 176.117 0.009 0.000 1.085 132 I CA 1.087 62.400 61.300 0.021 0.000 1.347 132 I CB -0.450 37.571 38.000 0.035 0.000 1.044 132 I HN 0.196 nan 8.210 nan 0.000 0.408 133 A N 0.532 123.357 122.820 0.007 0.000 2.070 133 A HA -0.076 4.245 4.320 0.001 0.000 0.220 133 A C 2.484 180.064 177.584 -0.007 0.000 1.159 133 A CA 1.553 53.589 52.037 -0.003 0.000 0.656 133 A CB -0.604 18.393 19.000 -0.006 0.000 0.800 133 A HN 0.458 nan 8.150 nan 0.000 0.453 134 A N -0.052 122.766 122.820 -0.004 0.000 1.898 134 A HA -0.018 4.303 4.320 0.001 0.000 0.216 134 A C 2.061 179.638 177.584 -0.011 0.000 1.181 134 A CA 1.388 53.421 52.037 -0.007 0.000 0.620 134 A CB -0.538 18.459 19.000 -0.004 0.000 0.819 134 A HN 0.465 nan 8.150 nan 0.000 0.442 135 L N -0.154 121.062 121.223 -0.010 0.000 2.275 135 L HA -0.090 4.250 4.340 0.001 0.000 0.215 135 L C 0.888 177.747 176.870 -0.018 0.000 1.119 135 L CA 0.186 55.017 54.840 -0.015 0.000 0.790 135 L CB -0.525 41.525 42.059 -0.015 0.000 0.919 135 L HN 0.369 nan 8.230 nan 0.000 0.443 136 N N -0.112 118.579 118.700 -0.016 0.000 2.418 136 N HA 0.062 4.802 4.740 0.001 0.000 0.283 136 N C -0.425 175.072 175.510 -0.023 0.000 1.267 136 N CA -0.197 52.840 53.050 -0.021 0.000 0.975 136 N CB 0.394 38.869 38.487 -0.020 0.000 1.167 136 N HN -0.121 nan 8.380 nan 0.000 0.581 137 D N -0.421 119.963 120.400 -0.027 0.000 2.973 137 D HA 0.115 4.755 4.640 0.001 0.000 0.263 137 D C -0.348 175.938 176.300 -0.024 0.000 1.266 137 D CA 0.057 54.041 54.000 -0.026 0.000 0.975 137 D CB -0.173 40.609 40.800 -0.031 0.000 1.032 137 D HN 0.152 nan 8.370 nan 0.000 0.510 138 S N 0.591 116.278 115.700 -0.020 0.000 2.552 138 S HA 0.081 4.551 4.470 0.001 0.000 0.289 138 S C 1.123 175.712 174.600 -0.017 0.000 1.304 138 S CA 0.385 58.574 58.200 -0.018 0.000 1.063 138 S CB 0.580 63.770 63.200 -0.016 0.000 0.848 138 S HN 0.309 nan 8.310 nan 0.000 0.499 139 K N 1.619 122.009 120.400 -0.016 0.000 2.611 139 K HA 0.111 4.431 4.320 0.001 0.000 0.209 139 K C -0.174 176.419 176.600 -0.012 0.000 1.658 139 K CA 0.009 56.287 56.287 -0.015 0.000 1.080 139 K CB 0.855 33.346 32.500 -0.016 0.000 1.430 139 K HN 0.470 nan 8.250 nan 0.000 0.596 140 T N 1.489 116.036 114.554 -0.012 0.000 3.584 140 T HA 0.223 4.574 4.350 0.001 0.000 0.259 140 T C -0.795 173.900 174.700 -0.008 0.000 1.009 140 T CA -0.361 61.733 62.100 -0.009 0.000 1.103 140 T CB 0.325 69.189 68.868 -0.007 0.000 1.099 140 T HN 0.032 nan 8.240 nan 0.000 0.539 141 R N 1.018 121.512 120.500 -0.011 0.000 2.474 141 R HA 0.573 4.914 4.340 0.001 0.000 0.295 141 R C 0.445 176.738 176.300 -0.013 0.000 0.980 141 R CA -0.461 55.632 56.100 -0.012 0.000 0.934 141 R CB 0.870 31.160 30.300 -0.016 0.000 1.101 141 R HN 0.101 nan 8.270 nan 0.000 0.469 142 K N 0.393 120.785 120.400 -0.013 0.000 2.557 142 K HA 0.114 4.434 4.320 0.001 0.000 0.246 142 K C -0.254 176.331 176.600 -0.026 0.000 1.206 142 K CA 0.394 56.673 56.287 -0.013 0.000 0.820 142 K CB 0.032 32.532 32.500 -0.001 0.000 1.588 142 K HN 0.756 nan 8.250 nan 0.000 0.409 143 T N 2.370 116.906 114.554 -0.029 0.000 2.738 143 T HA 0.037 4.388 4.350 0.001 0.000 0.277 143 T C 0.229 174.871 174.700 -0.098 0.000 0.981 143 T CA -0.247 61.813 62.100 -0.067 0.000 1.211 143 T CB -0.123 68.697 68.868 -0.080 0.000 0.932 143 T HN 0.378 nan 8.240 nan 0.000 0.522 144 T N 0.241 114.729 114.554 -0.110 0.000 2.804 144 T HA 0.520 4.870 4.350 0.001 0.000 0.272 144 T C 1.680 176.278 174.700 -0.170 0.000 0.986 144 T CA -0.319 61.711 62.100 -0.117 0.000 0.999 144 T CB 0.974 69.793 68.868 -0.082 0.000 1.307 144 T HN 0.583 nan 8.240 nan 0.000 0.586 145 S N -0.508 115.092 115.700 -0.167 0.000 2.423 145 S HA -0.110 4.360 4.470 0.001 0.000 0.231 145 S C 1.746 176.242 174.600 -0.174 0.000 1.014 145 S CA 1.209 59.279 58.200 -0.217 0.000 0.965 145 S CB -0.631 62.449 63.200 -0.200 0.000 0.785 145 S HN 0.701 nan 8.310 nan 0.000 0.495 146 E N 2.152 122.280 120.200 -0.121 0.000 2.112 146 E HA -0.057 4.293 4.350 0.001 0.000 0.190 146 E C 2.208 178.764 176.600 -0.074 0.000 0.979 146 E CA 1.703 58.051 56.400 -0.088 0.000 0.814 146 E CB -0.945 28.717 29.700 -0.063 0.000 0.762 146 E HN 0.768 nan 8.360 nan 0.000 0.460 147 T N -1.699 112.807 114.554 -0.079 0.000 2.759 147 T HA -0.159 4.191 4.350 0.001 0.000 0.269 147 T C 2.015 176.692 174.700 -0.038 0.000 1.042 147 T CA 1.366 63.435 62.100 -0.051 0.000 1.140 147 T CB -0.850 67.982 68.868 -0.061 0.000 0.864 147 T HN 0.003 nan 8.240 nan 0.000 0.455 148 V N 1.373 121.224 119.914 -0.105 0.000 2.720 148 V HA -0.022 4.098 4.120 0.001 0.000 0.256 148 V C 1.869 177.964 176.094 0.002 0.000 1.082 148 V CA 1.025 63.294 62.300 -0.052 0.000 1.101 148 V CB -0.894 30.826 31.823 -0.173 0.000 0.693 148 V HN 0.482 nan 8.190 nan 0.000 0.479 149 R N 0.639 121.117 120.500 -0.038 0.000 2.488 149 R HA 0.311 4.652 4.340 0.001 0.000 0.306 149 R C 0.340 176.643 176.300 0.005 0.000 1.271 149 R CA 0.867 56.949 56.100 -0.029 0.000 1.022 149 R CB -0.230 30.045 30.300 -0.041 0.000 1.054 149 R HN 0.357 nan 8.270 nan 0.000 0.500 150 A N 2.937 125.773 122.820 0.026 0.000 2.383 150 A HA 0.015 4.335 4.320 0.001 0.000 0.217 150 A C 0.136 177.753 177.584 0.055 0.000 2.814 150 A CA -0.257 51.805 52.037 0.042 0.000 1.533 150 A CB -0.201 18.837 19.000 0.062 0.000 0.389 150 A HN 0.484 nan 8.150 nan 0.000 0.541 151 V N 0.822 120.763 119.914 0.045 0.000 3.048 151 V HA 0.060 4.180 4.120 0.001 0.000 0.241 151 V C 1.978 178.078 176.094 0.010 0.000 1.129 151 V CA 1.332 63.659 62.300 0.045 0.000 1.128 151 V CB 0.454 32.290 31.823 0.021 0.000 0.849 151 V HN 0.767 nan 8.190 nan 0.000 0.475 152 L N 1.518 122.732 121.223 -0.016 0.000 2.642 152 L HA 0.109 4.449 4.340 0.001 0.000 0.236 152 L C 0.418 177.290 176.870 0.004 0.000 1.169 152 L CA 1.375 56.205 54.840 -0.017 0.000 0.851 152 L CB -2.284 39.758 42.059 -0.029 0.000 0.968 152 L HN 0.668 nan 8.230 nan 0.000 0.453 153 D N 0.000 120.408 120.400 0.014 0.000 6.856 153 D HA 0.000 4.640 4.640 0.001 0.000 0.175 153 D CA 0.000 54.011 54.000 0.018 0.000 0.868 153 D CB 0.000 40.808 40.800 0.013 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683