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 2prr_1_K DATA FIRST_RESID 3 DATA SEQUENCE RPAHPISRYP VPELAALPDD IRQRILEVQD KAGFVPNVFL TLAHRPDEFR DATA SEQUENCE AFFAYHDALX LKDGGLTKGE REXIVVATSA ANQCLYCVVA HGAILRIYEK DATA SEQUENCE KPLVADQVAV NYLKADIPPR QRAXLDFALK VCKASHEVNE ADFEALREHG DATA SEQUENCE FTDEDAWDIA AITAFFGLSN RXANTIGXRP NDEFFLXGRV P 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.268 176.300 -0.053 0.000 0.893 3 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 3 R CB 0.000 nan 30.300 nan 0.000 0.687 4 P HA 0.768 nan 4.420 nan 0.000 0.281 4 P C -0.305 176.933 177.300 -0.103 0.000 1.249 4 P CA 0.152 63.212 63.100 -0.068 0.000 0.810 4 P CB 1.209 32.871 31.700 -0.064 0.000 1.008 5 A N 1.953 124.736 122.820 -0.062 0.000 2.346 5 A HA 0.203 4.523 4.320 0.001 0.000 0.252 5 A C 0.353 177.890 177.584 -0.078 0.000 1.089 5 A CA -0.341 51.670 52.037 -0.043 0.000 0.797 5 A CB -0.174 18.841 19.000 0.025 0.000 1.047 5 A HN 0.697 nan 8.150 nan 0.000 0.494 6 H N 0.979 120.062 119.070 0.021 0.000 2.562 6 H HA 0.259 4.815 4.556 0.000 0.000 0.352 6 H C -1.901 173.452 175.328 0.041 0.000 1.125 6 H CA -1.064 55.000 56.048 0.027 0.000 1.379 6 H CB 0.505 30.286 29.762 0.032 0.000 1.464 6 H HN 0.491 nan 8.280 nan 0.000 0.563 7 P HA -0.017 nan 4.420 nan 0.000 0.265 7 P C 1.037 178.414 177.300 0.129 0.000 1.193 7 P CA 0.174 63.340 63.100 0.111 0.000 0.765 7 P CB 0.469 32.216 31.700 0.079 0.000 0.823 8 I N -0.645 119.995 120.570 0.117 0.000 3.883 8 I HA 0.266 4.437 4.170 0.001 0.000 0.326 8 I C 0.360 176.538 176.117 0.102 0.000 1.283 8 I CA 0.027 61.406 61.300 0.133 0.000 1.161 8 I CB 0.222 38.313 38.000 0.151 0.000 1.012 8 I HN 0.236 nan 8.210 nan 0.000 0.421 9 S N 0.302 116.049 115.700 0.079 0.000 2.595 9 S HA 0.356 4.826 4.470 0.001 0.000 0.270 9 S C 0.198 174.823 174.600 0.043 0.000 1.145 9 S CA -0.827 57.412 58.200 0.065 0.000 0.825 9 S CB 1.667 64.906 63.200 0.064 0.000 1.107 9 S HN 0.336 nan 8.310 nan 0.000 0.461 10 R N 0.399 120.923 120.500 0.039 0.000 2.210 10 R HA 0.198 4.538 4.340 0.001 0.000 0.203 10 R C -0.512 175.651 176.300 -0.227 0.000 1.010 10 R CA 0.552 56.603 56.100 -0.081 0.000 1.008 10 R CB 0.013 30.250 30.300 -0.104 0.000 0.923 10 R HN 0.651 nan 8.270 nan 0.000 0.469 11 Y N 0.583 120.808 120.300 -0.126 0.000 2.488 11 Y HA 0.370 4.920 4.550 0.000 0.000 0.325 11 Y C -1.835 173.944 175.900 -0.202 0.000 1.204 11 Y CA -2.800 55.160 58.100 -0.233 0.000 1.229 11 Y CB 0.563 38.759 38.460 -0.441 0.000 1.274 11 Y HN 0.012 nan 8.280 nan 0.000 0.493 12 P HA 0.032 nan 4.420 nan 0.000 0.267 12 P C -1.298 176.053 177.300 0.086 0.000 1.201 12 P CA 0.101 63.236 63.100 0.059 0.000 0.775 12 P CB 0.425 32.242 31.700 0.196 0.000 0.854 13 V N 4.057 124.034 119.914 0.104 0.000 2.487 13 V HA 0.377 4.497 4.120 0.001 0.000 0.298 13 V C -1.886 174.273 176.094 0.108 0.000 1.028 13 V CA -1.537 60.831 62.300 0.114 0.000 0.860 13 V CB 1.404 33.283 31.823 0.093 0.000 0.991 13 V HN 0.618 nan 8.190 nan 0.000 0.427 14 P HA 0.305 nan 4.420 nan 0.000 0.278 14 P C -0.365 176.963 177.300 0.046 0.000 1.238 14 P CA -0.236 62.905 63.100 0.069 0.000 0.794 14 P CB 0.958 32.686 31.700 0.046 0.000 0.955 15 E N 0.139 120.357 120.200 0.031 0.000 2.344 15 E HA 0.170 4.520 4.350 0.001 0.000 0.270 15 E C 1.799 178.401 176.600 0.004 0.000 1.021 15 E CA 0.314 56.726 56.400 0.020 0.000 0.887 15 E CB 0.576 30.285 29.700 0.015 0.000 0.997 15 E HN 0.517 nan 8.360 nan 0.000 0.429 16 L N 2.411 123.634 121.223 -0.000 0.000 2.034 16 L HA -0.222 4.118 4.340 0.001 0.000 0.217 16 L C 2.685 179.537 176.870 -0.029 0.000 1.077 16 L CA 3.145 57.973 54.840 -0.021 0.000 0.769 16 L CB -2.261 39.785 42.059 -0.022 0.000 0.890 16 L HN 0.924 nan 8.230 nan 0.000 0.435 17 A N -0.616 122.193 122.820 -0.018 0.000 1.940 17 A HA -0.075 4.245 4.320 0.001 0.000 0.221 17 A C 2.678 180.248 177.584 -0.022 0.000 1.190 17 A CA 2.977 55.003 52.037 -0.018 0.000 0.647 17 A CB -1.004 17.990 19.000 -0.010 0.000 0.821 17 A HN 1.778 nan 8.150 nan 0.000 0.457 18 A N -1.371 121.436 122.820 -0.021 0.000 2.208 18 A HA 0.458 4.779 4.320 0.001 0.000 0.209 18 A C 0.904 178.464 177.584 -0.041 0.000 1.161 18 A CA -0.101 51.922 52.037 -0.024 0.000 0.782 18 A CB -0.259 18.733 19.000 -0.014 0.000 0.816 18 A HN 0.439 nan 8.150 nan 0.000 0.477 19 L N 0.604 121.792 121.223 -0.057 0.000 2.418 19 L HA 0.284 4.624 4.340 0.001 0.000 0.265 19 L C -2.216 174.601 176.870 -0.088 0.000 1.143 19 L CA -2.201 52.584 54.840 -0.092 0.000 0.809 19 L CB 0.351 42.329 42.059 -0.135 0.000 1.124 19 L HN -0.011 nan 8.230 nan 0.000 0.456 20 P HA -0.099 nan 4.420 nan 0.000 0.264 20 P C 0.433 177.689 177.300 -0.073 0.000 1.179 20 P CA 0.162 63.217 63.100 -0.075 0.000 0.763 20 P CB 0.352 32.005 31.700 -0.079 0.000 0.806 21 D N 0.420 120.792 120.400 -0.047 0.000 2.218 21 D HA -0.206 4.434 4.640 0.001 0.000 0.204 21 D C 1.165 177.444 176.300 -0.035 0.000 0.976 21 D CA 1.320 55.297 54.000 -0.039 0.000 0.853 21 D CB -0.876 39.909 40.800 -0.025 0.000 0.939 21 D HN 0.594 nan 8.370 nan 0.000 0.481 22 D N 0.890 121.273 120.400 -0.027 0.000 2.123 22 D HA -0.130 4.510 4.640 0.001 0.000 0.200 22 D C 2.339 178.631 176.300 -0.013 0.000 0.976 22 D CA 0.588 54.585 54.000 -0.004 0.000 0.831 22 D CB -0.644 40.169 40.800 0.023 0.000 0.974 22 D HN 0.466 nan 8.370 nan 0.000 0.469 23 I N 0.605 121.123 120.570 -0.088 0.000 2.142 23 I HA -0.223 3.947 4.170 0.001 0.000 0.240 23 I C 2.853 178.872 176.117 -0.163 0.000 1.078 23 I CA 1.071 62.233 61.300 -0.230 0.000 1.343 23 I CB -0.218 37.484 38.000 -0.496 0.000 1.046 23 I HN -0.084 nan 8.210 nan 0.000 0.405 24 R N 0.196 120.617 120.500 -0.132 0.000 2.120 24 R HA -0.235 4.106 4.340 0.001 0.000 0.234 24 R C 2.243 178.499 176.300 -0.073 0.000 1.123 24 R CA 1.250 57.293 56.100 -0.096 0.000 0.975 24 R CB -0.352 29.902 30.300 -0.075 0.000 0.866 24 R HN 0.307 nan 8.270 nan 0.000 0.446 25 Q N 1.050 120.819 119.800 -0.052 0.000 2.170 25 Q HA -0.138 4.202 4.340 0.001 0.000 0.203 25 Q C 1.925 177.895 176.000 -0.049 0.000 0.976 25 Q CA 1.567 57.347 55.803 -0.039 0.000 0.858 25 Q CB -0.074 28.654 28.738 -0.016 0.000 0.907 25 Q HN 0.181 nan 8.270 nan 0.000 0.433 26 R N -0.531 119.948 120.500 -0.035 0.000 2.062 26 R HA 0.033 4.373 4.340 0.001 0.000 0.226 26 R C 2.161 178.323 176.300 -0.230 0.000 1.125 26 R CA 1.192 57.251 56.100 -0.068 0.000 0.966 26 R CB -0.204 30.128 30.300 0.053 0.000 0.861 26 R HN 0.365 nan 8.270 nan 0.000 0.433 27 I N 1.377 121.825 120.570 -0.204 0.000 2.361 27 I HA -0.272 3.898 4.170 0.001 0.000 0.251 27 I C 2.829 178.792 176.117 -0.256 0.000 1.133 27 I CA 1.365 62.478 61.300 -0.311 0.000 1.413 27 I CB -0.556 37.354 38.000 -0.150 0.000 1.073 27 I HN 0.211 nan 8.210 nan 0.000 0.424 28 L N 0.062 121.188 121.223 -0.161 0.000 2.109 28 L HA -0.126 4.214 4.340 0.001 0.000 0.207 28 L C 2.587 179.380 176.870 -0.129 0.000 1.086 28 L CA 2.294 57.061 54.840 -0.121 0.000 0.760 28 L CB -1.504 40.508 42.059 -0.078 0.000 0.910 28 L HN 0.284 nan 8.230 nan 0.000 0.437 29 E N -0.801 119.319 120.200 -0.134 0.000 2.051 29 E HA -0.198 4.153 4.350 0.001 0.000 0.192 29 E C 2.383 178.893 176.600 -0.149 0.000 0.991 29 E CA 1.679 58.012 56.400 -0.111 0.000 0.799 29 E CB -0.359 29.292 29.700 -0.082 0.000 0.748 29 E HN 0.716 nan 8.360 nan 0.000 0.449 30 V N 0.447 120.202 119.914 -0.266 0.000 2.358 30 V HA -0.220 3.900 4.120 0.001 0.000 0.246 30 V C 2.710 178.648 176.094 -0.260 0.000 1.047 30 V CA 2.864 64.977 62.300 -0.312 0.000 1.035 30 V CB -0.540 30.906 31.823 -0.627 0.000 0.658 30 V HN 0.624 nan 8.190 nan 0.000 0.452 31 Q N -0.633 119.015 119.800 -0.253 0.000 2.135 31 Q HA -0.253 4.088 4.340 0.001 0.000 0.204 31 Q C 1.915 177.858 176.000 -0.095 0.000 0.981 31 Q CA 2.397 58.096 55.803 -0.173 0.000 0.856 31 Q CB -0.190 28.471 28.738 -0.128 0.000 0.902 31 Q HN 0.727 nan 8.270 nan 0.000 0.425 32 D N -0.010 120.341 120.400 -0.082 0.000 2.117 32 D HA -0.160 4.481 4.640 0.001 0.000 0.197 32 D C 2.031 178.313 176.300 -0.031 0.000 0.987 32 D CA 2.037 56.011 54.000 -0.044 0.000 0.829 32 D CB -0.159 40.617 40.800 -0.039 0.000 0.961 32 D HN 0.394 nan 8.370 nan 0.000 0.460 33 K N 0.681 121.054 120.400 -0.045 0.000 2.217 33 K HA 0.205 4.526 4.320 0.001 0.000 0.202 33 K C 1.890 178.485 176.600 -0.009 0.000 1.051 33 K CA 1.431 57.706 56.287 -0.021 0.000 0.952 33 K CB -0.325 32.164 32.500 -0.018 0.000 0.736 33 K HN 0.249 nan 8.250 nan 0.000 0.453 34 A N -1.938 120.859 122.820 -0.038 0.000 2.259 34 A HA 0.499 4.819 4.320 0.001 0.000 0.213 34 A C 2.094 179.762 177.584 0.139 0.000 1.209 34 A CA 1.167 53.210 52.037 0.011 0.000 0.910 34 A CB 0.101 18.984 19.000 -0.195 0.000 0.946 34 A HN 1.458 nan 8.150 nan 0.000 0.497 35 G N -1.248 107.597 108.800 0.076 0.000 2.184 35 G HA2 -0.229 3.731 3.960 0.001 0.000 0.264 35 G HA3 -0.229 3.731 3.960 0.001 0.000 0.264 35 G C 0.124 175.162 174.900 0.231 0.000 0.975 35 G CA 0.950 46.127 45.100 0.129 0.000 0.642 35 G HN 1.796 nan 8.290 nan 0.000 0.536 36 F N -2.456 117.459 119.950 -0.058 0.000 2.741 36 F HA 0.731 5.259 4.527 0.001 0.000 0.313 36 F C -1.002 174.768 175.800 -0.050 0.000 1.153 36 F CA -2.000 55.965 58.000 -0.058 0.000 0.931 36 F CB 1.058 40.007 39.000 -0.085 0.000 1.335 36 F HN 0.247 nan 8.300 nan 0.000 0.460 37 V N 2.680 122.498 119.914 -0.160 0.000 2.334 37 V HA 0.448 4.569 4.120 0.001 0.000 0.281 37 V C -2.326 173.754 176.094 -0.023 0.000 1.016 37 V CA -1.973 60.203 62.300 -0.206 0.000 0.832 37 V CB 1.175 32.966 31.823 -0.052 0.000 0.999 37 V HN 0.576 nan 8.190 nan 0.000 0.439 38 P HA 0.088 nan 4.420 nan 0.000 0.262 38 P C 0.571 178.185 177.300 0.524 0.000 1.182 38 P CA 0.169 63.520 63.100 0.418 0.000 0.761 38 P CB 0.451 32.532 31.700 0.635 0.000 0.795 39 N N 2.144 121.163 118.700 0.531 0.000 2.348 39 N HA -0.128 4.612 4.740 0.001 0.000 0.185 39 N C 1.716 177.324 175.510 0.164 0.000 1.019 39 N CA 0.601 53.862 53.050 0.352 0.000 0.880 39 N CB -0.763 37.936 38.487 0.353 0.000 0.965 39 N HN 0.214 nan 8.380 nan 0.000 0.437 40 V N 0.169 120.116 119.914 0.054 0.000 2.392 40 V HA -0.252 3.869 4.120 0.001 0.000 0.249 40 V C 1.636 177.710 176.094 -0.033 0.000 1.059 40 V CA 1.580 63.744 62.300 -0.226 0.000 1.051 40 V CB -0.466 31.180 31.823 -0.294 0.000 0.658 40 V HN 0.063 nan 8.190 nan 0.000 0.455 41 F N -0.087 119.987 119.950 0.206 0.000 2.084 41 F HA -0.074 4.453 4.527 0.000 0.000 0.296 41 F C 2.139 178.140 175.800 0.335 0.000 1.111 41 F CA 2.113 60.257 58.000 0.239 0.000 1.224 41 F CB -0.688 38.356 39.000 0.073 0.000 0.991 41 F HN 0.104 nan 8.300 nan 0.000 0.471 42 L N -0.343 121.123 121.223 0.405 0.000 2.017 42 L HA -0.218 4.122 4.340 0.001 0.000 0.208 42 L C 2.694 179.692 176.870 0.213 0.000 1.073 42 L CA 1.935 56.935 54.840 0.266 0.000 0.745 42 L CB -1.332 40.845 42.059 0.196 0.000 0.894 42 L HN 0.314 nan 8.230 nan 0.000 0.432 43 T N -2.011 112.634 114.554 0.153 0.000 2.777 43 T HA -0.148 4.202 4.350 0.001 0.000 0.266 43 T C 1.800 176.547 174.700 0.077 0.000 1.040 43 T CA 0.992 63.139 62.100 0.078 0.000 1.141 43 T CB -0.532 68.333 68.868 -0.005 0.000 0.868 43 T HN 0.228 nan 8.240 nan 0.000 0.444 44 L N 0.813 122.086 121.223 0.083 0.000 2.395 44 L HA 0.224 4.565 4.340 0.001 0.000 0.218 44 L C 3.163 180.229 176.870 0.328 0.000 1.130 44 L CA 0.601 55.502 54.840 0.101 0.000 0.826 44 L CB -0.696 41.305 42.059 -0.096 0.000 0.941 44 L HN 0.387 nan 8.230 nan 0.000 0.451 45 A N -0.352 122.710 122.820 0.404 0.000 2.125 45 A HA -0.280 4.040 4.320 0.001 0.000 0.219 45 A C 2.008 179.662 177.584 0.118 0.000 1.156 45 A CA 1.537 53.695 52.037 0.201 0.000 0.671 45 A CB -0.812 18.227 19.000 0.065 0.000 0.794 45 A HN 0.546 nan 8.150 nan 0.000 0.459 46 H N -0.359 118.744 119.070 0.056 0.000 2.457 46 H HA -0.015 4.541 4.556 0.001 0.000 0.297 46 H C 0.339 175.671 175.328 0.008 0.000 1.092 46 H CA 1.360 57.423 56.048 0.025 0.000 1.309 46 H CB 0.124 29.899 29.762 0.021 0.000 1.382 46 H HN 0.154 nan 8.280 nan 0.000 0.535 47 R N 0.482 121.007 120.500 0.042 0.000 2.477 47 R HA 0.167 4.507 4.340 0.001 0.000 0.285 47 R C -2.197 174.146 176.300 0.072 0.000 1.415 47 R CA -2.184 53.913 56.100 -0.006 0.000 1.446 47 R CB 0.575 30.887 30.300 0.019 0.000 1.110 47 R HN 0.345 nan 8.270 nan 0.000 0.590 48 P HA -0.180 nan 4.420 nan 0.000 0.216 48 P C 0.554 177.934 177.300 0.133 0.000 1.154 48 P CA 1.308 64.433 63.100 0.041 0.000 0.865 48 P CB 0.451 32.126 31.700 -0.042 0.000 0.789 49 D N -0.799 119.658 120.400 0.096 0.000 2.144 49 D HA -0.142 4.499 4.640 0.001 0.000 0.199 49 D C 1.879 178.279 176.300 0.167 0.000 0.984 49 D CA 1.046 55.116 54.000 0.117 0.000 0.834 49 D CB -0.462 40.380 40.800 0.070 0.000 0.955 49 D HN 0.368 nan 8.370 nan 0.000 0.465 50 E N -0.314 119.981 120.200 0.158 0.000 2.046 50 E HA -0.123 4.228 4.350 0.001 0.000 0.190 50 E C 1.871 178.619 176.600 0.246 0.000 0.982 50 E CA 0.245 56.740 56.400 0.159 0.000 0.800 50 E CB -0.223 29.528 29.700 0.084 0.000 0.756 50 E HN 0.197 nan 8.360 nan 0.000 0.449 51 F N 2.358 122.384 119.950 0.127 0.000 2.087 51 F HA -0.266 4.261 4.527 0.001 0.000 0.299 51 F C 2.182 178.217 175.800 0.391 0.000 1.100 51 F CA 1.783 59.939 58.000 0.260 0.000 1.226 51 F CB -0.024 39.127 39.000 0.251 0.000 0.983 51 F HN -0.187 nan 8.300 nan 0.000 0.479 52 R N -0.092 120.784 120.500 0.626 0.000 2.096 52 R HA -0.099 4.241 4.340 0.001 0.000 0.235 52 R C 2.435 178.927 176.300 0.319 0.000 1.127 52 R CA 1.230 57.616 56.100 0.476 0.000 0.968 52 R CB -0.808 29.680 30.300 0.313 0.000 0.861 52 R HN 0.417 nan 8.270 nan 0.000 0.440 53 A N 0.525 123.501 122.820 0.259 0.000 1.929 53 A HA -0.134 4.187 4.320 0.001 0.000 0.216 53 A C 1.909 179.628 177.584 0.225 0.000 1.176 53 A CA 0.735 52.890 52.037 0.197 0.000 0.628 53 A CB -0.497 18.606 19.000 0.172 0.000 0.816 53 A HN 0.317 nan 8.150 nan 0.000 0.444 54 F N -0.220 119.757 119.950 0.045 0.000 2.075 54 F HA -0.138 4.389 4.527 0.000 0.000 0.297 54 F C 1.807 177.512 175.800 -0.158 0.000 1.113 54 F CA 1.832 59.790 58.000 -0.070 0.000 1.218 54 F CB -0.354 38.408 39.000 -0.398 0.000 0.984 54 F HN 0.207 nan 8.300 nan 0.000 0.472 55 F N 0.238 120.334 119.950 0.242 0.000 2.407 55 F HA 0.025 4.552 4.527 0.000 0.000 0.299 55 F C 2.391 178.238 175.800 0.079 0.000 1.097 55 F CA 0.796 58.853 58.000 0.096 0.000 1.422 55 F CB -1.264 37.713 39.000 -0.038 0.000 1.067 55 F HN 0.078 nan 8.300 nan 0.000 0.539 56 A N -0.935 122.012 122.820 0.211 0.000 1.897 56 A HA -0.187 4.134 4.320 0.001 0.000 0.215 56 A C 2.012 179.605 177.584 0.014 0.000 1.181 56 A CA 1.142 53.247 52.037 0.113 0.000 0.620 56 A CB -1.128 17.922 19.000 0.083 0.000 0.821 56 A HN 0.351 nan 8.150 nan 0.000 0.443 57 Y N -0.038 120.146 120.300 -0.193 0.000 2.163 57 Y HA -0.188 4.362 4.550 0.001 0.000 0.288 57 Y C 2.476 177.941 175.900 -0.725 0.000 1.136 57 Y CA 1.491 59.337 58.100 -0.423 0.000 1.147 57 Y CB -0.794 37.382 38.460 -0.474 0.000 0.987 57 Y HN 0.603 nan 8.280 nan 0.000 0.509 58 H N 0.253 118.847 119.070 -0.793 0.000 2.265 58 H HA -0.192 4.364 4.556 0.000 0.000 0.293 58 H C 1.480 176.676 175.328 -0.221 0.000 1.089 58 H CA 2.329 57.954 56.048 -0.706 0.000 1.244 58 H CB -0.274 29.280 29.762 -0.346 0.000 1.355 58 H HN 0.291 nan 8.280 nan 0.000 0.485 59 D N 0.511 120.996 120.400 0.141 0.000 2.104 59 D HA -0.129 4.512 4.640 0.001 0.000 0.194 59 D C 2.371 178.679 176.300 0.013 0.000 0.994 59 D CA 1.569 55.656 54.000 0.144 0.000 0.830 59 D CB -0.800 40.103 40.800 0.172 0.000 0.959 59 D HN 0.510 nan 8.370 nan 0.000 0.452 60 A N 0.545 123.351 122.820 -0.023 0.000 1.958 60 A HA -0.140 4.180 4.320 0.001 0.000 0.221 60 A C 1.425 178.992 177.584 -0.028 0.000 1.178 60 A CA 1.049 53.069 52.037 -0.027 0.000 0.642 60 A CB -0.657 18.315 19.000 -0.047 0.000 0.816 60 A HN 0.209 nan 8.150 nan 0.000 0.453 64 K N 0.543 120.941 120.400 -0.003 0.000 2.355 64 K HA 0.390 4.710 4.320 0.001 0.000 0.270 64 K C 0.025 176.622 176.600 -0.006 0.000 1.003 64 K CA 0.574 56.858 56.287 -0.005 0.000 0.957 64 K CB 0.599 33.093 32.500 -0.010 0.000 0.939 64 K HN 0.088 nan 8.250 nan 0.000 0.482 65 D N 2.899 123.297 120.400 -0.005 0.000 2.558 65 D HA 0.258 4.899 4.640 0.001 0.000 0.221 65 D C 0.451 176.747 176.300 -0.006 0.000 1.143 65 D CA -0.209 53.788 54.000 -0.005 0.000 1.010 65 D CB 0.349 41.148 40.800 -0.001 0.000 1.068 65 D HN 0.675 nan 8.370 nan 0.000 0.511 66 G N -0.800 107.998 108.800 -0.004 0.000 2.641 66 G HA2 0.524 4.484 3.960 0.001 0.000 0.239 66 G HA3 0.524 4.484 3.960 0.001 0.000 0.239 66 G C 1.307 176.216 174.900 0.014 0.000 1.402 66 G CA 0.340 45.443 45.100 0.005 0.000 1.046 66 G HN 0.659 nan 8.290 nan 0.000 0.565 67 G N -1.660 107.163 108.800 0.038 0.000 2.777 67 G HA2 0.302 4.263 3.960 0.001 0.000 0.211 67 G HA3 0.302 4.263 3.960 0.001 0.000 0.211 67 G C 0.185 175.131 174.900 0.077 0.000 1.149 67 G CA 0.242 45.375 45.100 0.054 0.000 0.785 67 G HN 0.426 nan 8.290 nan 0.000 0.536 68 L N 1.881 123.149 121.223 0.074 0.000 2.295 68 L HA 0.542 4.882 4.340 0.001 0.000 0.285 68 L C 1.008 177.881 176.870 0.005 0.000 1.035 68 L CA -0.831 54.053 54.840 0.072 0.000 0.806 68 L CB 0.388 42.487 42.059 0.067 0.000 1.214 68 L HN 0.395 nan 8.230 nan 0.000 0.426 69 T N -0.723 113.825 114.554 -0.009 0.000 2.860 69 T HA 0.350 4.700 4.350 0.001 0.000 0.299 69 T C 1.590 176.212 174.700 -0.131 0.000 1.045 69 T CA 0.149 62.216 62.100 -0.054 0.000 1.071 69 T CB 0.829 69.676 68.868 -0.036 0.000 0.985 69 T HN 0.853 nan 8.240 nan 0.000 0.537 70 K N 1.363 121.623 120.400 -0.234 0.000 2.074 70 K HA -0.014 4.306 4.320 0.001 0.000 0.209 70 K C 2.588 178.902 176.600 -0.476 0.000 1.048 70 K CA 2.193 58.176 56.287 -0.506 0.000 0.926 70 K CB -1.794 30.137 32.500 -0.947 0.000 0.713 70 K HN 0.908 nan 8.250 nan 0.000 0.444 71 G N 0.579 109.222 108.800 -0.262 0.000 2.408 71 G HA2 -0.196 3.765 3.960 0.001 0.000 0.217 71 G HA3 -0.196 3.765 3.960 0.001 0.000 0.217 71 G C 1.733 176.606 174.900 -0.046 0.000 1.150 71 G CA 0.927 45.992 45.100 -0.059 0.000 0.776 71 G HN 0.719 nan 8.290 nan 0.000 0.542 72 E N 0.296 120.466 120.200 -0.050 0.000 2.058 72 E HA -0.118 4.232 4.350 0.001 0.000 0.194 72 E C 2.748 179.308 176.600 -0.067 0.000 0.997 72 E CA 0.716 57.099 56.400 -0.028 0.000 0.801 72 E CB -0.108 29.602 29.700 0.017 0.000 0.746 72 E HN 0.332 nan 8.360 nan 0.000 0.450 73 R N 0.864 121.307 120.500 -0.095 0.000 2.127 73 R HA -0.075 4.266 4.340 0.001 0.000 0.238 73 R C 1.047 177.238 176.300 -0.181 0.000 1.134 73 R CA 0.675 56.698 56.100 -0.129 0.000 0.975 73 R CB -0.136 30.083 30.300 -0.135 0.000 0.865 73 R HN 0.158 nan 8.270 nan 0.000 0.447 77 V N 1.547 121.224 119.914 -0.394 0.000 2.295 77 V HA -0.218 3.902 4.120 0.001 0.000 0.246 77 V C 2.313 178.195 176.094 -0.354 0.000 1.049 77 V CA 2.230 64.181 62.300 -0.581 0.000 1.024 77 V CB -0.480 30.658 31.823 -1.142 0.000 0.648 77 V HN 0.267 nan 8.190 nan 0.000 0.447 78 V N 0.289 120.054 119.914 -0.248 0.000 2.307 78 V HA -0.202 3.919 4.120 0.001 0.000 0.245 78 V C 2.731 178.755 176.094 -0.117 0.000 1.045 78 V CA 1.910 64.125 62.300 -0.142 0.000 1.024 78 V CB -1.175 30.595 31.823 -0.088 0.000 0.651 78 V HN 0.537 nan 8.190 nan 0.000 0.449 79 A N 1.032 123.765 122.820 -0.145 0.000 1.883 79 A HA -0.257 4.064 4.320 0.001 0.000 0.217 79 A C 2.518 180.015 177.584 -0.144 0.000 1.186 79 A CA 2.870 54.814 52.037 -0.155 0.000 0.624 79 A CB -1.113 17.700 19.000 -0.311 0.000 0.822 79 A HN 0.640 nan 8.150 nan 0.000 0.444 80 T N -3.153 111.300 114.554 -0.169 0.000 2.857 80 T HA -0.067 4.283 4.350 0.001 0.000 0.266 80 T C 1.972 176.620 174.700 -0.086 0.000 1.048 80 T CA 1.674 63.695 62.100 -0.132 0.000 1.139 80 T CB -0.552 68.230 68.868 -0.142 0.000 0.874 80 T HN 0.271 nan 8.240 nan 0.000 0.455 81 S N 1.876 117.524 115.700 -0.087 0.000 2.399 81 S HA 0.149 4.619 4.470 0.001 0.000 0.231 81 S C 2.560 177.142 174.600 -0.029 0.000 1.022 81 S CA 0.857 59.032 58.200 -0.042 0.000 0.983 81 S CB -0.704 62.475 63.200 -0.035 0.000 0.803 81 S HN 0.769 nan 8.310 nan 0.000 0.480 82 A N 1.579 124.376 122.820 -0.038 0.000 1.930 82 A HA 0.209 4.529 4.320 0.001 0.000 0.217 82 A C 2.344 179.921 177.584 -0.011 0.000 1.175 82 A CA 1.446 53.472 52.037 -0.018 0.000 0.627 82 A CB -0.979 18.015 19.000 -0.010 0.000 0.815 82 A HN 0.502 nan 8.150 nan 0.000 0.443 83 A N -0.043 122.764 122.820 -0.021 0.000 2.019 83 A HA -0.151 4.169 4.320 0.001 0.000 0.219 83 A C 1.665 179.237 177.584 -0.019 0.000 1.164 83 A CA 1.649 53.675 52.037 -0.018 0.000 0.644 83 A CB -0.397 18.582 19.000 -0.035 0.000 0.805 83 A HN 0.510 nan 8.150 nan 0.000 0.449 84 N N -0.350 118.337 118.700 -0.022 0.000 2.236 84 N HA 0.055 4.796 4.740 0.001 0.000 0.196 84 N C -0.508 174.999 175.510 -0.006 0.000 1.114 84 N CA 0.266 53.305 53.050 -0.018 0.000 0.859 84 N CB 0.174 38.647 38.487 -0.024 0.000 0.982 84 N HN 0.524 nan 8.380 nan 0.000 0.493 85 Q N -0.402 119.397 119.800 -0.001 0.000 2.453 85 Q HA -0.200 4.141 4.340 0.001 0.000 0.294 85 Q C -0.506 175.505 176.000 0.018 0.000 1.295 85 Q CA 0.388 56.195 55.803 0.007 0.000 0.853 85 Q CB -2.362 26.380 28.738 0.008 0.000 1.193 85 Q HN 0.351 nan 8.270 nan 0.000 0.461 86 C N 0.917 120.230 119.300 0.022 0.000 2.200 86 C HA 0.305 4.765 4.460 0.001 0.000 0.328 86 C C 1.841 176.866 174.990 0.059 0.000 1.148 86 C CA -0.665 58.382 59.018 0.048 0.000 1.624 86 C CB -0.550 27.227 27.740 0.060 0.000 2.167 86 C HN 0.669 nan 8.230 nan 0.000 0.484 87 L N 6.141 127.404 121.223 0.067 0.000 1.990 87 L HA -0.096 4.244 4.340 0.001 0.000 0.213 87 L C 1.863 178.766 176.870 0.056 0.000 1.072 87 L CA 2.361 57.235 54.840 0.057 0.000 0.755 87 L CB -1.465 40.645 42.059 0.085 0.000 0.889 87 L HN 0.847 nan 8.230 nan 0.000 0.432 88 Y N -0.271 120.046 120.300 0.028 0.000 2.030 88 Y HA -0.353 4.198 4.550 0.001 0.000 0.274 88 Y C 2.732 178.637 175.900 0.008 0.000 1.153 88 Y CA 2.427 60.552 58.100 0.041 0.000 1.115 88 Y CB -0.865 37.639 38.460 0.073 0.000 0.969 88 Y HN 0.326 nan 8.280 nan 0.000 0.488 89 C N -0.924 118.506 119.300 0.216 0.000 2.422 89 C HA -0.135 4.325 4.460 0.001 0.000 0.279 89 C C 2.803 177.819 174.990 0.043 0.000 1.305 89 C CA 0.908 60.062 59.018 0.226 0.000 1.757 89 C CB -1.274 26.644 27.740 0.297 0.000 1.962 89 C HN 0.533 nan 8.230 nan 0.000 0.499 90 V N 0.626 120.518 119.914 -0.037 0.000 2.307 90 V HA -0.163 3.957 4.120 0.001 0.000 0.245 90 V C 2.415 178.402 176.094 -0.178 0.000 1.045 90 V CA 2.036 64.285 62.300 -0.085 0.000 1.024 90 V CB -0.553 31.229 31.823 -0.067 0.000 0.651 90 V HN 0.456 nan 8.190 nan 0.000 0.449 91 V N 0.051 119.789 119.914 -0.292 0.000 2.379 91 V HA -0.145 3.976 4.120 0.001 0.000 0.245 91 V C 2.643 178.413 176.094 -0.540 0.000 1.044 91 V CA 1.693 63.725 62.300 -0.446 0.000 1.036 91 V CB -1.030 30.373 31.823 -0.699 0.000 0.664 91 V HN 0.525 nan 8.190 nan 0.000 0.453 92 A N -0.430 121.924 122.820 -0.776 0.000 1.851 92 A HA -0.251 4.069 4.320 0.001 0.000 0.216 92 A C 2.104 179.071 177.584 -1.027 0.000 1.195 92 A CA 1.938 53.100 52.037 -1.459 0.000 0.622 92 A CB -0.875 17.226 19.000 -1.498 0.000 0.831 92 A HN 0.667 nan 8.150 nan 0.000 0.444 93 H N -0.795 117.998 119.070 -0.461 0.000 2.529 93 H HA -0.012 4.545 4.556 0.001 0.000 0.277 93 H C 2.333 177.552 175.328 -0.181 0.000 0.999 93 H CA 0.781 56.678 56.048 -0.252 0.000 1.256 93 H CB -0.317 29.319 29.762 -0.209 0.000 1.402 93 H HN 0.544 nan 8.280 nan 0.000 0.566 94 G N 1.048 109.780 108.800 -0.114 0.000 2.421 94 G HA2 -0.252 3.708 3.960 0.001 0.000 0.216 94 G HA3 -0.252 3.708 3.960 0.001 0.000 0.216 94 G C 2.000 176.866 174.900 -0.055 0.000 1.171 94 G CA 1.052 46.104 45.100 -0.080 0.000 0.775 94 G HN 0.452 nan 8.290 nan 0.000 0.543 95 A N 0.731 123.496 122.820 -0.092 0.000 1.908 95 A HA 0.022 4.342 4.320 0.001 0.000 0.218 95 A C 2.403 179.996 177.584 0.015 0.000 1.181 95 A CA 1.429 53.466 52.037 0.000 0.000 0.627 95 A CB -0.349 18.722 19.000 0.119 0.000 0.818 95 A HN 0.406 nan 8.150 nan 0.000 0.445 96 I N -0.888 119.670 120.570 -0.019 0.000 2.439 96 I HA -0.156 4.015 4.170 0.001 0.000 0.251 96 I C 2.354 178.546 176.117 0.125 0.000 1.139 96 I CA 0.689 62.004 61.300 0.025 0.000 1.438 96 I CB -0.263 37.773 38.000 0.060 0.000 1.085 96 I HN 0.367 nan 8.210 nan 0.000 0.427 97 L N 1.312 122.604 121.223 0.115 0.000 2.005 97 L HA -0.146 4.195 4.340 0.001 0.000 0.207 97 L C 2.602 179.535 176.870 0.106 0.000 1.072 97 L CA 1.800 56.720 54.840 0.133 0.000 0.744 97 L CB -0.738 41.358 42.059 0.063 0.000 0.895 97 L HN 0.071 nan 8.230 nan 0.000 0.433 98 R N -0.588 119.945 120.500 0.056 0.000 2.105 98 R HA -0.161 4.179 4.340 0.001 0.000 0.239 98 R C 2.134 178.457 176.300 0.038 0.000 1.135 98 R CA 1.609 57.735 56.100 0.043 0.000 0.967 98 R CB -0.386 29.931 30.300 0.029 0.000 0.861 98 R HN 0.390 nan 8.270 nan 0.000 0.442 99 I N -0.498 120.077 120.570 0.008 0.000 2.233 99 I HA -0.225 3.945 4.170 0.001 0.000 0.243 99 I C 2.002 178.094 176.117 -0.042 0.000 1.093 99 I CA 1.461 62.729 61.300 -0.053 0.000 1.380 99 I CB -1.023 36.891 38.000 -0.143 0.000 1.067 99 I HN 0.092 nan 8.210 nan 0.000 0.413 100 Y N 1.514 121.843 120.300 0.048 0.000 2.181 100 Y HA -0.161 4.389 4.550 0.001 0.000 0.288 100 Y C 2.609 178.529 175.900 0.033 0.000 1.146 100 Y CA 1.146 59.271 58.100 0.043 0.000 1.164 100 Y CB -0.363 38.123 38.460 0.043 0.000 0.982 100 Y HN 0.194 nan 8.280 nan 0.000 0.515 101 E N 0.142 120.452 120.200 0.184 0.000 2.371 101 E HA -0.058 4.292 4.350 0.001 0.000 0.194 101 E C 0.183 176.829 176.600 0.076 0.000 1.012 101 E CA 0.337 56.803 56.400 0.110 0.000 0.860 101 E CB -0.067 29.683 29.700 0.084 0.000 0.811 101 E HN 0.318 nan 8.360 nan 0.000 0.502 102 K N 0.398 120.838 120.400 0.065 0.000 3.419 102 K HA -0.151 4.170 4.320 0.001 0.000 0.272 102 K C -0.804 175.820 176.600 0.039 0.000 0.973 102 K CA 0.480 56.794 56.287 0.044 0.000 0.749 102 K CB -1.197 31.328 32.500 0.041 0.000 1.403 102 K HN -0.170 nan 8.250 nan 0.000 0.456 103 K N -0.651 119.773 120.400 0.039 0.000 2.740 103 K HA 0.210 4.530 4.320 0.001 0.000 0.246 103 K C -2.341 174.277 176.600 0.030 0.000 1.021 103 K CA -1.216 55.091 56.287 0.033 0.000 1.021 103 K CB 1.492 34.013 32.500 0.035 0.000 1.233 103 K HN -0.104 nan 8.250 nan 0.000 0.497 104 P HA -0.003 nan 4.420 nan 0.000 0.225 104 P C 0.827 178.140 177.300 0.022 0.000 1.148 104 P CA 0.841 63.955 63.100 0.024 0.000 0.779 104 P CB 0.203 31.916 31.700 0.022 0.000 0.780 105 L N -2.113 119.123 121.223 0.021 0.000 2.408 105 L HA 0.065 4.406 4.340 0.001 0.000 0.215 105 L C 2.267 179.148 176.870 0.019 0.000 1.081 105 L CA 0.307 55.158 54.840 0.019 0.000 0.840 105 L CB -0.787 41.282 42.059 0.018 0.000 1.002 105 L HN -0.181 nan 8.230 nan 0.000 0.468 106 V N 0.687 120.615 119.914 0.023 0.000 2.594 106 V HA -0.233 3.888 4.120 0.001 0.000 0.253 106 V C 2.619 178.727 176.094 0.023 0.000 1.069 106 V CA 1.827 64.143 62.300 0.025 0.000 1.082 106 V CB 0.045 31.886 31.823 0.030 0.000 0.680 106 V HN 0.428 nan 8.190 nan 0.000 0.469 107 A N -0.457 122.373 122.820 0.017 0.000 1.898 107 A HA -0.204 4.116 4.320 0.001 0.000 0.216 107 A C 1.847 179.432 177.584 0.002 0.000 1.181 107 A CA 1.919 53.959 52.037 0.005 0.000 0.620 107 A CB -0.660 18.338 19.000 -0.004 0.000 0.819 107 A HN 0.594 nan 8.150 nan 0.000 0.442 108 D N -0.374 120.029 120.400 0.005 0.000 2.144 108 D HA -0.133 4.507 4.640 0.001 0.000 0.199 108 D C 2.236 178.544 176.300 0.013 0.000 0.984 108 D CA 1.499 55.503 54.000 0.006 0.000 0.834 108 D CB -0.207 40.599 40.800 0.010 0.000 0.955 108 D HN 0.622 nan 8.370 nan 0.000 0.465 109 Q N -0.097 119.714 119.800 0.019 0.000 2.046 109 Q HA -0.069 4.272 4.340 0.001 0.000 0.200 109 Q C 2.282 178.310 176.000 0.046 0.000 0.975 109 Q CA 0.861 56.679 55.803 0.025 0.000 0.836 109 Q CB -0.047 28.705 28.738 0.024 0.000 0.896 109 Q HN 0.160 nan 8.270 nan 0.000 0.428 110 V N 1.032 120.979 119.914 0.056 0.000 2.490 110 V HA -0.275 3.845 4.120 0.001 0.000 0.250 110 V C 2.149 178.286 176.094 0.072 0.000 1.061 110 V CA 1.763 64.116 62.300 0.089 0.000 1.064 110 V CB -0.904 30.945 31.823 0.043 0.000 0.670 110 V HN 0.404 nan 8.190 nan 0.000 0.461 111 A N -0.279 122.559 122.820 0.031 0.000 1.872 111 A HA -0.096 4.225 4.320 0.001 0.000 0.214 111 A C 2.327 179.928 177.584 0.029 0.000 1.187 111 A CA 1.886 53.932 52.037 0.015 0.000 0.614 111 A CB -0.497 18.498 19.000 -0.009 0.000 0.826 111 A HN 0.333 nan 8.150 nan 0.000 0.442 112 V N -0.120 119.810 119.914 0.027 0.000 2.407 112 V HA -0.001 4.119 4.120 0.001 0.000 0.245 112 V C 0.738 176.846 176.094 0.022 0.000 1.041 112 V CA 1.695 64.007 62.300 0.020 0.000 1.040 112 V CB -0.737 31.092 31.823 0.011 0.000 0.671 112 V HN 0.708 nan 8.190 nan 0.000 0.455 113 N N -0.745 117.970 118.700 0.025 0.000 3.112 113 N HA 0.072 4.812 4.740 0.001 0.000 0.231 113 N C 0.068 175.559 175.510 -0.033 0.000 1.385 113 N CA -0.527 52.516 53.050 -0.012 0.000 0.790 113 N CB 0.237 38.690 38.487 -0.056 0.000 1.563 113 N HN 0.311 nan 8.380 nan 0.000 0.613 114 Y N 1.768 122.054 120.300 -0.023 0.000 2.569 114 Y HA 0.160 4.711 4.550 0.001 0.000 0.293 114 Y C 0.873 176.761 175.900 -0.020 0.000 1.144 114 Y CA 0.600 58.686 58.100 -0.023 0.000 1.321 114 Y CB -0.211 38.230 38.460 -0.031 0.000 0.982 114 Y HN 0.458 nan 8.280 nan 0.000 0.558 115 L N 0.129 120.926 121.223 -0.710 0.000 2.465 115 L HA -0.043 4.298 4.340 0.001 0.000 0.224 115 L C 1.437 178.178 176.870 -0.214 0.000 1.145 115 L CA 1.002 55.527 54.840 -0.524 0.000 0.834 115 L CB -0.232 41.546 42.059 -0.468 0.000 0.944 115 L HN 0.136 nan 8.230 nan 0.000 0.451 116 K N -0.244 120.073 120.400 -0.138 0.000 2.469 116 K HA 0.342 4.662 4.320 0.001 0.000 0.204 116 K C 0.326 176.911 176.600 -0.026 0.000 1.047 116 K CA -0.031 56.216 56.287 -0.066 0.000 1.072 116 K CB 0.879 33.344 32.500 -0.057 0.000 0.863 116 K HN 0.038 nan 8.250 nan 0.000 0.530 117 A N 1.276 124.093 122.820 -0.006 0.000 2.332 117 A HA 0.174 4.495 4.320 0.001 0.000 0.258 117 A C -0.217 177.380 177.584 0.021 0.000 1.087 117 A CA -0.181 51.870 52.037 0.024 0.000 0.802 117 A CB 0.218 19.255 19.000 0.061 0.000 1.042 117 A HN 0.080 nan 8.150 nan 0.000 0.489 118 D N 1.658 122.071 120.400 0.022 0.000 2.551 118 D HA 0.336 4.976 4.640 0.001 0.000 0.223 118 D C -0.029 176.286 176.300 0.025 0.000 1.144 118 D CA 0.699 54.711 54.000 0.020 0.000 1.025 118 D CB -0.468 40.342 40.800 0.018 0.000 1.085 118 D HN 0.511 nan 8.370 nan 0.000 0.506 119 I N -2.474 118.112 120.570 0.028 0.000 2.865 119 I HA 0.606 4.776 4.170 0.001 0.000 0.302 119 I C -2.806 173.326 176.117 0.026 0.000 1.140 119 I CA -2.606 58.713 61.300 0.031 0.000 1.021 119 I CB 2.055 40.082 38.000 0.045 0.000 1.233 119 I HN -0.262 nan 8.210 nan 0.000 0.427 120 P HA 0.368 nan 4.420 nan 0.000 0.274 120 P C -2.257 175.046 177.300 0.005 0.000 1.246 120 P CA -1.421 61.689 63.100 0.017 0.000 0.795 120 P CB -0.071 31.637 31.700 0.015 0.000 1.006 121 P HA -0.184 nan 4.420 nan 0.000 0.217 121 P C 1.552 178.699 177.300 -0.255 0.000 1.151 121 P CA 1.446 64.520 63.100 -0.044 0.000 0.849 121 P CB 0.014 31.757 31.700 0.072 0.000 0.787 122 R N 0.126 120.513 120.500 -0.187 0.000 2.073 122 R HA -0.170 4.171 4.340 0.001 0.000 0.234 122 R C 2.178 178.490 176.300 0.020 0.000 1.134 122 R CA 1.686 57.675 56.100 -0.184 0.000 0.952 122 R CB -0.474 29.805 30.300 -0.034 0.000 0.850 122 R HN 0.224 nan 8.270 nan 0.000 0.433 123 Q N -0.583 119.238 119.800 0.036 0.000 2.230 123 Q HA -0.084 4.256 4.340 0.001 0.000 0.202 123 Q C 2.147 178.165 176.000 0.030 0.000 0.963 123 Q CA 0.796 56.641 55.803 0.069 0.000 0.866 123 Q CB 0.035 28.806 28.738 0.055 0.000 0.931 123 Q HN 0.291 nan 8.270 nan 0.000 0.452 124 R N 0.685 121.200 120.500 0.025 0.000 2.073 124 R HA 0.032 4.373 4.340 0.001 0.000 0.229 124 R C 0.833 177.170 176.300 0.061 0.000 1.120 124 R CA 0.636 56.801 56.100 0.108 0.000 0.967 124 R CB -0.073 30.283 30.300 0.093 0.000 0.862 124 R HN 0.147 nan 8.270 nan 0.000 0.436 128 D N 0.712 121.074 120.400 -0.064 0.000 2.117 128 D HA -0.132 4.509 4.640 0.001 0.000 0.198 128 D C 1.677 177.985 176.300 0.014 0.000 0.982 128 D CA 1.499 55.532 54.000 0.055 0.000 0.828 128 D CB 0.030 40.899 40.800 0.115 0.000 0.967 128 D HN 0.214 nan 8.370 nan 0.000 0.464 129 F N 1.613 121.456 119.950 -0.178 0.000 2.113 129 F HA -0.066 4.461 4.527 0.000 0.000 0.297 129 F C 2.195 177.863 175.800 -0.220 0.000 1.103 129 F CA 1.356 59.223 58.000 -0.221 0.000 1.248 129 F CB -0.478 38.347 39.000 -0.291 0.000 0.999 129 F HN -0.065 nan 8.300 nan 0.000 0.475 130 A N 0.569 123.275 122.820 -0.190 0.000 1.908 130 A HA -0.168 4.152 4.320 0.001 0.000 0.218 130 A C 2.210 179.618 177.584 -0.293 0.000 1.181 130 A CA 1.668 53.529 52.037 -0.294 0.000 0.627 130 A CB -1.101 17.761 19.000 -0.232 0.000 0.818 130 A HN 0.413 nan 8.150 nan 0.000 0.445 131 L N -0.479 120.598 121.223 -0.244 0.000 2.141 131 L HA -0.123 4.217 4.340 0.001 0.000 0.209 131 L C 2.386 179.157 176.870 -0.166 0.000 1.094 131 L CA 2.122 56.854 54.840 -0.179 0.000 0.763 131 L CB -1.028 40.964 42.059 -0.112 0.000 0.908 131 L HN 0.559 nan 8.230 nan 0.000 0.437 132 K N -0.295 119.980 120.400 -0.209 0.000 2.031 132 K HA -0.112 4.209 4.320 0.001 0.000 0.205 132 K C 2.064 178.496 176.600 -0.279 0.000 1.049 132 K CA 1.018 57.175 56.287 -0.216 0.000 0.939 132 K CB 0.193 32.563 32.500 -0.215 0.000 0.717 132 K HN 0.059 nan 8.250 nan 0.000 0.438 133 V N 1.095 120.745 119.914 -0.439 0.000 2.407 133 V HA -0.319 3.801 4.120 0.001 0.000 0.248 133 V C 2.543 178.490 176.094 -0.245 0.000 1.055 133 V CA 1.795 63.853 62.300 -0.404 0.000 1.049 133 V CB -0.499 31.004 31.823 -0.534 0.000 0.662 133 V HN 0.610 nan 8.190 nan 0.000 0.455 134 C N 0.183 119.352 119.300 -0.219 0.000 2.432 134 C HA -0.103 4.358 4.460 0.001 0.000 0.277 134 C C 2.707 177.633 174.990 -0.106 0.000 1.249 134 C CA 1.118 60.045 59.018 -0.152 0.000 1.725 134 C CB -0.793 26.861 27.740 -0.143 0.000 2.028 134 C HN 0.464 nan 8.230 nan 0.000 0.477 135 K N 0.044 120.388 120.400 -0.093 0.000 2.370 135 K HA 0.319 4.639 4.320 0.001 0.000 0.194 135 K C 0.762 177.355 176.600 -0.011 0.000 1.070 135 K CA 0.991 57.249 56.287 -0.049 0.000 0.998 135 K CB 0.302 32.780 32.500 -0.037 0.000 0.911 135 K HN 0.443 nan 8.250 nan 0.000 0.533 136 A N 1.376 124.180 122.820 -0.026 0.000 3.045 136 A HA 0.164 4.485 4.320 0.001 0.000 0.244 136 A C 1.027 178.590 177.584 -0.034 0.000 0.917 136 A CA -0.091 51.966 52.037 0.034 0.000 1.075 136 A CB -0.141 18.838 19.000 -0.035 0.000 1.202 136 A HN 0.094 nan 8.150 nan 0.000 0.486 137 S N 0.709 116.403 115.700 -0.010 0.000 2.400 137 S HA -0.262 4.209 4.470 0.001 0.000 0.232 137 S C 1.818 176.404 174.600 -0.024 0.000 1.025 137 S CA 1.605 59.759 58.200 -0.077 0.000 0.993 137 S CB -0.916 62.229 63.200 -0.092 0.000 0.808 137 S HN 0.898 nan 8.310 nan 0.000 0.478 138 H N 1.073 120.104 119.070 -0.066 0.000 2.543 138 H HA 0.152 4.708 4.556 0.000 0.000 0.286 138 H C 1.129 176.445 175.328 -0.021 0.000 1.037 138 H CA 1.366 57.392 56.048 -0.038 0.000 1.250 138 H CB -0.495 29.247 29.762 -0.033 0.000 1.373 138 H HN 0.623 nan 8.280 nan 0.000 0.580 139 E N 0.842 120.756 120.200 -0.477 0.000 2.474 139 E HA 0.140 4.490 4.350 0.001 0.000 0.195 139 E C 0.113 176.627 176.600 -0.143 0.000 1.039 139 E CA -0.209 55.976 56.400 -0.357 0.000 0.881 139 E CB 0.830 30.283 29.700 -0.412 0.000 0.970 139 E HN 0.103 nan 8.360 nan 0.000 0.486 140 V N 3.890 123.746 119.914 -0.096 0.000 2.509 140 V HA -0.089 4.031 4.120 0.001 0.000 0.297 140 V C 0.174 176.332 176.094 0.107 0.000 1.014 140 V CA 0.292 62.588 62.300 -0.007 0.000 1.127 140 V CB -0.397 31.415 31.823 -0.018 0.000 0.925 140 V HN 0.370 nan 8.190 nan 0.000 0.480 141 N N 3.663 122.453 118.700 0.150 0.000 3.102 141 N HA 0.366 5.106 4.740 0.001 0.000 0.299 141 N C 0.438 176.146 175.510 0.331 0.000 1.482 141 N CA -0.945 52.222 53.050 0.195 0.000 0.785 141 N CB 0.709 39.252 38.487 0.093 0.000 1.680 141 N HN 0.208 nan 8.380 nan 0.000 0.594 142 E N -0.309 120.041 120.200 0.250 0.000 2.204 142 E HA -0.070 4.281 4.350 0.001 0.000 0.194 142 E C 1.583 178.311 176.600 0.213 0.000 0.989 142 E CA 1.238 57.796 56.400 0.264 0.000 0.824 142 E CB -0.583 29.185 29.700 0.114 0.000 0.756 142 E HN 0.677 nan 8.360 nan 0.000 0.477 143 A N 1.824 124.724 122.820 0.133 0.000 1.933 143 A HA -0.203 4.118 4.320 0.001 0.000 0.218 143 A C 1.816 179.436 177.584 0.060 0.000 1.175 143 A CA 1.670 53.755 52.037 0.080 0.000 0.628 143 A CB -0.255 18.776 19.000 0.051 0.000 0.814 143 A HN 0.078 nan 8.150 nan 0.000 0.444 144 D N -0.851 119.580 120.400 0.052 0.000 2.117 144 D HA -0.093 4.547 4.640 0.001 0.000 0.198 144 D C 1.641 177.779 176.300 -0.269 0.000 0.982 144 D CA 1.125 55.088 54.000 -0.061 0.000 0.828 144 D CB -0.382 40.413 40.800 -0.009 0.000 0.967 144 D HN 0.505 nan 8.370 nan 0.000 0.464 145 F N 1.747 121.641 119.950 -0.094 0.000 2.146 145 F HA -0.101 4.427 4.527 0.001 0.000 0.298 145 F C 2.532 178.268 175.800 -0.106 0.000 1.096 145 F CA 1.103 58.999 58.000 -0.173 0.000 1.275 145 F CB -0.455 38.499 39.000 -0.076 0.000 1.008 145 F HN 0.037 nan 8.300 nan 0.000 0.480 146 E N 0.634 120.914 120.200 0.132 0.000 2.150 146 E HA -0.146 4.205 4.350 0.001 0.000 0.193 146 E C 2.200 178.822 176.600 0.037 0.000 0.985 146 E CA 1.008 57.453 56.400 0.075 0.000 0.814 146 E CB -0.547 29.191 29.700 0.063 0.000 0.752 146 E HN 0.300 nan 8.360 nan 0.000 0.466 147 A N 1.751 124.581 122.820 0.017 0.000 1.933 147 A HA -0.097 4.223 4.320 0.001 0.000 0.218 147 A C 2.271 179.908 177.584 0.089 0.000 1.175 147 A CA 1.202 53.258 52.037 0.032 0.000 0.628 147 A CB -0.608 18.408 19.000 0.027 0.000 0.814 147 A HN 0.281 nan 8.150 nan 0.000 0.444 148 L N -1.336 119.893 121.223 0.010 0.000 2.109 148 L HA -0.098 4.242 4.340 0.001 0.000 0.207 148 L C 2.759 179.774 176.870 0.241 0.000 1.086 148 L CA 0.977 55.871 54.840 0.090 0.000 0.760 148 L CB -0.431 41.473 42.059 -0.258 0.000 0.910 148 L HN 0.313 nan 8.230 nan 0.000 0.437 149 R N 0.268 120.844 120.500 0.126 0.000 2.152 149 R HA -0.174 4.166 4.340 0.001 0.000 0.232 149 R C 2.424 178.761 176.300 0.062 0.000 1.117 149 R CA 1.467 57.634 56.100 0.111 0.000 0.981 149 R CB -0.451 29.894 30.300 0.075 0.000 0.870 149 R HN 0.502 nan 8.270 nan 0.000 0.451 150 E N 0.702 120.913 120.200 0.018 0.000 2.204 150 E HA -0.160 4.190 4.350 0.001 0.000 0.194 150 E C 1.316 177.811 176.600 -0.176 0.000 0.989 150 E CA 1.120 57.459 56.400 -0.102 0.000 0.824 150 E CB -0.560 29.032 29.700 -0.180 0.000 0.756 150 E HN 0.506 nan 8.360 nan 0.000 0.477 151 H N -1.482 117.630 119.070 0.070 0.000 2.529 151 H HA 0.375 4.931 4.556 0.001 0.000 0.277 151 H C 1.481 176.741 175.328 -0.113 0.000 1.004 151 H CA 0.515 56.582 56.048 0.032 0.000 1.167 151 H CB 0.908 30.760 29.762 0.149 0.000 1.445 151 H HN 0.557 nan 8.280 nan 0.000 0.554 152 G N 0.740 109.538 108.800 -0.004 0.000 2.159 152 G HA2 -0.245 3.716 3.960 0.001 0.000 0.227 152 G HA3 -0.245 3.716 3.960 0.001 0.000 0.227 152 G C -0.160 174.635 174.900 -0.176 0.000 0.986 152 G CA -0.396 44.633 45.100 -0.117 0.000 0.651 152 G HN 0.163 nan 8.290 nan 0.000 0.523 153 F N 1.818 121.787 119.950 0.030 0.000 2.371 153 F HA 0.616 5.143 4.527 0.000 0.000 0.329 153 F C 1.355 177.163 175.800 0.013 0.000 1.107 153 F CA 0.418 58.425 58.000 0.012 0.000 1.137 153 F CB 1.351 40.344 39.000 -0.012 0.000 1.214 153 F HN 0.185 nan 8.300 nan 0.000 0.536 154 T N -2.335 112.355 114.554 0.226 0.000 2.936 154 T HA 0.241 4.591 4.350 0.001 0.000 0.282 154 T C 0.648 175.446 174.700 0.163 0.000 1.003 154 T CA -0.840 61.345 62.100 0.142 0.000 1.005 154 T CB 1.228 70.148 68.868 0.086 0.000 1.097 154 T HN 0.479 nan 8.240 nan 0.000 0.532 155 D N 0.217 120.699 120.400 0.137 0.000 2.218 155 D HA -0.078 4.562 4.640 0.001 0.000 0.204 155 D C 1.861 178.291 176.300 0.218 0.000 0.976 155 D CA 0.881 54.991 54.000 0.183 0.000 0.853 155 D CB 0.135 40.990 40.800 0.090 0.000 0.939 155 D HN 0.587 nan 8.370 nan 0.000 0.481 156 E N 0.877 121.163 120.200 0.143 0.000 2.152 156 E HA -0.109 4.241 4.350 0.001 0.000 0.192 156 E C 1.501 178.206 176.600 0.174 0.000 0.983 156 E CA 0.611 57.084 56.400 0.121 0.000 0.818 156 E CB -0.146 29.563 29.700 0.016 0.000 0.758 156 E HN 0.346 nan 8.360 nan 0.000 0.467 157 D N 1.094 121.598 120.400 0.174 0.000 2.117 157 D HA -0.099 4.542 4.640 0.001 0.000 0.197 157 D C 1.864 178.250 176.300 0.144 0.000 0.987 157 D CA 1.461 55.574 54.000 0.188 0.000 0.829 157 D CB -0.321 40.678 40.800 0.330 0.000 0.961 157 D HN 0.156 nan 8.370 nan 0.000 0.460 158 A N 0.896 123.794 122.820 0.130 0.000 1.933 158 A HA -0.182 4.138 4.320 0.001 0.000 0.218 158 A C 2.075 179.878 177.584 0.366 0.000 1.175 158 A CA 1.165 53.260 52.037 0.097 0.000 0.628 158 A CB -1.057 17.956 19.000 0.022 0.000 0.814 158 A HN 0.405 nan 8.150 nan 0.000 0.444 159 W N 1.503 122.921 121.300 0.196 0.000 2.355 159 W HA -0.158 4.502 4.660 0.000 0.000 0.309 159 W C 1.112 177.701 176.519 0.116 0.000 1.206 159 W CA 2.081 59.532 57.345 0.177 0.000 1.284 159 W CB -0.643 28.894 29.460 0.128 0.000 1.145 159 W HN 0.435 nan 8.180 nan 0.000 0.502 160 D N 0.582 121.239 120.400 0.429 0.000 2.104 160 D HA -0.224 4.417 4.640 0.001 0.000 0.194 160 D C 2.187 178.577 176.300 0.149 0.000 0.994 160 D CA 2.184 56.340 54.000 0.260 0.000 0.830 160 D CB -0.811 40.084 40.800 0.159 0.000 0.959 160 D HN 0.232 nan 8.370 nan 0.000 0.452 161 I N 1.126 121.772 120.570 0.127 0.000 2.127 161 I HA -0.294 3.876 4.170 0.001 0.000 0.241 161 I C 2.489 178.617 176.117 0.018 0.000 1.075 161 I CA 1.319 62.656 61.300 0.061 0.000 1.334 161 I CB -0.293 37.770 38.000 0.106 0.000 1.040 161 I HN -0.056 nan 8.210 nan 0.000 0.405 162 A N 0.582 123.431 122.820 0.048 0.000 1.940 162 A HA -0.187 4.134 4.320 0.001 0.000 0.219 162 A C 2.508 180.022 177.584 -0.117 0.000 1.176 162 A CA 2.006 53.976 52.037 -0.113 0.000 0.631 162 A CB -0.874 18.063 19.000 -0.104 0.000 0.814 162 A HN 0.461 nan 8.150 nan 0.000 0.446 163 A N -0.185 122.607 122.820 -0.047 0.000 1.898 163 A HA -0.015 4.305 4.320 0.001 0.000 0.216 163 A C 2.110 179.696 177.584 0.003 0.000 1.181 163 A CA 1.410 53.435 52.037 -0.020 0.000 0.620 163 A CB -0.550 18.532 19.000 0.136 0.000 0.819 163 A HN 0.488 nan 8.150 nan 0.000 0.442 164 I N -0.343 120.250 120.570 0.039 0.000 2.252 164 I HA -0.213 3.957 4.170 0.001 0.000 0.245 164 I C 2.568 178.758 176.117 0.122 0.000 1.102 164 I CA 1.676 63.042 61.300 0.110 0.000 1.385 164 I CB -0.646 37.373 38.000 0.032 0.000 1.064 164 I HN 0.256 nan 8.210 nan 0.000 0.414 165 T N 0.921 115.467 114.554 -0.014 0.000 2.674 165 T HA -0.181 4.169 4.350 0.001 0.000 0.265 165 T C 2.132 176.790 174.700 -0.070 0.000 1.039 165 T CA 1.529 63.589 62.100 -0.067 0.000 1.150 165 T CB -0.453 68.320 68.868 -0.158 0.000 0.864 165 T HN 0.468 nan 8.240 nan 0.000 0.427 166 A N 1.201 123.958 122.820 -0.105 0.000 1.892 166 A HA -0.122 4.199 4.320 0.001 0.000 0.218 166 A C 2.073 179.548 177.584 -0.182 0.000 1.188 166 A CA 1.869 53.823 52.037 -0.139 0.000 0.631 166 A CB -1.094 17.818 19.000 -0.147 0.000 0.822 166 A HN 0.498 nan 8.150 nan 0.000 0.447 167 F N -0.897 118.853 119.950 -0.333 0.000 2.146 167 F HA -0.055 4.473 4.527 0.000 0.000 0.298 167 F C 1.756 177.254 175.800 -0.503 0.000 1.096 167 F CA 1.435 59.112 58.000 -0.540 0.000 1.275 167 F CB -0.276 38.272 39.000 -0.753 0.000 1.008 167 F HN 0.177 nan 8.300 nan 0.000 0.480 168 F N 0.418 120.199 119.950 -0.283 0.000 2.604 168 F HA 0.102 4.630 4.527 0.001 0.000 0.298 168 F C 2.478 178.110 175.800 -0.281 0.000 1.131 168 F CA 0.943 58.762 58.000 -0.303 0.000 1.457 168 F CB -0.937 37.963 39.000 -0.167 0.000 1.095 168 F HN 0.062 nan 8.300 nan 0.000 0.574 169 G N -0.057 108.646 108.800 -0.162 0.000 2.421 169 G HA2 -0.179 3.782 3.960 0.001 0.000 0.217 169 G HA3 -0.179 3.782 3.960 0.001 0.000 0.217 169 G C 1.712 176.486 174.900 -0.210 0.000 1.143 169 G CA 0.461 45.472 45.100 -0.149 0.000 0.784 169 G HN 0.397 nan 8.290 nan 0.000 0.541 170 L N 0.352 121.367 121.223 -0.347 0.000 1.988 170 L HA -0.043 4.297 4.340 0.001 0.000 0.207 170 L C 2.860 179.531 176.870 -0.331 0.000 1.071 170 L CA 1.898 56.523 54.840 -0.358 0.000 0.744 170 L CB -0.500 41.255 42.059 -0.507 0.000 0.893 170 L HN 0.291 nan 8.230 nan 0.000 0.433 171 S N 0.192 115.586 115.700 -0.509 0.000 2.368 171 S HA -0.310 4.160 4.470 0.001 0.000 0.226 171 S C 1.629 176.165 174.600 -0.106 0.000 1.044 171 S CA 2.401 60.452 58.200 -0.249 0.000 1.062 171 S CB -0.664 62.341 63.200 -0.325 0.000 0.931 171 S HN 0.642 nan 8.310 nan 0.000 0.440 172 N N 0.255 118.911 118.700 -0.073 0.000 2.104 172 N HA -0.076 4.665 4.740 0.001 0.000 0.190 172 N C 1.053 176.538 175.510 -0.042 0.000 1.024 172 N CA 0.760 53.800 53.050 -0.017 0.000 0.853 172 N CB -0.074 38.403 38.487 -0.017 0.000 1.008 172 N HN 0.356 nan 8.380 nan 0.000 0.424 176 N N 1.066 119.763 118.700 -0.005 0.000 2.244 176 N HA -0.066 4.675 4.740 0.001 0.000 0.183 176 N C 1.519 177.038 175.510 0.015 0.000 1.016 176 N CA 2.051 55.108 53.050 0.013 0.000 0.866 176 N CB -0.379 38.113 38.487 0.008 0.000 0.980 176 N HN 0.619 nan 8.380 nan 0.000 0.430 177 T N 1.603 116.160 114.554 0.005 0.000 2.770 177 T HA 0.005 4.356 4.350 0.001 0.000 0.263 177 T C 1.901 176.648 174.700 0.078 0.000 1.039 177 T CA 0.790 62.909 62.100 0.030 0.000 1.142 177 T CB -0.092 68.785 68.868 0.015 0.000 0.868 177 T HN 0.430 nan 8.240 nan 0.000 0.435 178 I N -0.422 120.192 120.570 0.074 0.000 3.578 178 I HA 0.400 4.571 4.170 0.001 0.000 0.295 178 I C 1.105 177.273 176.117 0.085 0.000 1.280 178 I CA 0.058 61.448 61.300 0.149 0.000 1.347 178 I CB -1.096 36.968 38.000 0.108 0.000 1.051 178 I HN 0.310 nan 8.210 nan 0.000 0.460 182 P HA 0.148 nan 4.420 nan 0.000 0.276 182 P C -1.065 176.533 177.300 0.497 0.000 1.230 182 P CA -0.358 62.990 63.100 0.415 0.000 0.776 182 P CB 0.558 32.308 31.700 0.082 0.000 0.888 183 N N 2.015 121.011 118.700 0.492 0.000 2.458 183 N HA -0.014 4.726 4.740 0.001 0.000 0.258 183 N C 0.935 176.586 175.510 0.235 0.000 1.219 183 N CA 0.213 53.427 53.050 0.273 0.000 0.902 183 N CB -0.231 38.321 38.487 0.108 0.000 1.076 183 N HN 0.326 nan 8.380 nan 0.000 0.455 184 D N 1.488 121.948 120.400 0.101 0.000 2.191 184 D HA -0.195 4.446 4.640 0.001 0.000 0.195 184 D C 1.172 177.480 176.300 0.014 0.000 1.003 184 D CA 1.464 55.478 54.000 0.024 0.000 0.867 184 D CB 0.037 40.781 40.800 -0.094 0.000 0.926 184 D HN 0.594 nan 8.370 nan 0.000 0.450 185 E N -0.388 119.638 120.200 -0.290 0.000 2.049 185 E HA -0.163 4.187 4.350 0.001 0.000 0.198 185 E C 1.952 178.444 176.600 -0.181 0.000 1.007 185 E CA 0.737 56.849 56.400 -0.480 0.000 0.809 185 E CB -0.411 28.483 29.700 -1.344 0.000 0.749 185 E HN 0.306 nan 8.360 nan 0.000 0.450 186 F N -0.375 119.557 119.950 -0.029 0.000 2.192 186 F HA -0.163 4.364 4.527 0.000 0.000 0.301 186 F C 1.857 177.648 175.800 -0.015 0.000 1.079 186 F CA 0.810 58.802 58.000 -0.013 0.000 1.303 186 F CB -0.726 38.221 39.000 -0.088 0.000 1.024 186 F HN 0.018 nan 8.300 nan 0.000 0.494 187 F N -0.678 119.335 119.950 0.106 0.000 2.134 187 F HA -0.083 4.444 4.527 0.000 0.000 0.299 187 F C 1.439 177.255 175.800 0.028 0.000 1.097 187 F CA 0.601 58.632 58.000 0.052 0.000 1.264 187 F CB -0.703 38.310 39.000 0.022 0.000 1.001 187 F HN -0.110 nan 8.300 nan 0.000 0.479 191 R N -0.068 120.450 120.500 0.030 0.000 2.275 191 R HA 0.272 4.612 4.340 0.001 0.000 0.199 191 R C 0.040 176.353 176.300 0.022 0.000 0.989 191 R CA 0.542 56.659 56.100 0.028 0.000 1.016 191 R CB 0.594 30.914 30.300 0.033 0.000 0.918 191 R HN 0.211 nan 8.270 nan 0.000 0.473 192 V N 2.714 122.640 119.914 0.020 0.000 2.443 192 V HA 0.238 4.358 4.120 0.001 0.000 0.293 192 V C -1.809 174.294 176.094 0.016 0.000 1.021 192 V CA -1.836 60.474 62.300 0.016 0.000 0.848 192 V CB 1.548 33.379 31.823 0.013 0.000 0.998 192 V HN 0.098 nan 8.190 nan 0.000 0.424 193 P HA 0.000 nan 4.420 nan 0.000 0.216 193 P CA 0.000 63.109 63.100 0.016 0.000 0.800 193 P CB 0.000 31.709 31.700 0.016 0.000 0.726