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 3hho_1_C DATA FIRST_RESID 2 DATA SEQUENCE NYFELFGLPI QFELDGSLLS SQFRALQKRF HPDNFATASE RDRLXAVQQA DATA SEQUENCE AQINDAYQTL KDPLRRAEYL LSLQGIEXNX XXXXXXDPXF LXEQXELREE DATA SEQUENCE LESVTACADP EAALVAFDTK VTAXQRHYLA QLQGQLAQSE WLAAADQIRK DATA SEQUENCE LKFIAKLKNE VERVEDQLL 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 0.000 175.701 175.510 0.319 0.000 1.280 2 N CA 0.000 53.160 53.050 0.184 0.000 0.885 2 N CB 0.000 38.614 38.487 0.211 0.000 1.341 3 Y N -0.080 120.344 120.300 0.207 0.000 2.242 3 Y HA 0.133 4.657 4.550 -0.044 0.000 0.291 3 Y C 1.612 177.571 175.900 0.098 0.000 1.137 3 Y CA 0.898 59.002 58.100 0.007 0.000 1.181 3 Y CB -0.692 37.504 38.460 -0.440 0.000 0.989 3 Y HN 0.522 nan 8.280 nan 0.000 0.527 4 F N 0.216 120.399 119.950 0.387 0.000 2.128 4 F HA -0.098 4.402 4.527 -0.044 0.000 0.295 4 F C 2.220 178.191 175.800 0.286 0.000 1.100 4 F CA 1.145 59.322 58.000 0.294 0.000 1.260 4 F CB -0.757 38.371 39.000 0.215 0.000 1.009 4 F HN 0.002 nan 8.300 nan 0.000 0.476 5 E N 0.399 120.853 120.200 0.424 0.000 2.045 5 E HA -0.306 4.017 4.350 -0.044 0.000 0.212 5 E C 2.091 178.838 176.600 0.246 0.000 1.039 5 E CA 1.863 58.426 56.400 0.272 0.000 0.860 5 E CB -0.713 29.107 29.700 0.200 0.000 0.776 5 E HN 0.126 nan 8.360 nan 0.000 0.467 6 L N -0.343 121.018 121.223 0.230 0.000 2.143 6 L HA -0.264 4.049 4.340 -0.044 0.000 0.231 6 L C 2.085 178.948 176.870 -0.012 0.000 1.106 6 L CA 1.931 56.820 54.840 0.083 0.000 0.827 6 L CB -0.658 41.460 42.059 0.099 0.000 0.915 6 L HN 0.180 nan 8.230 nan 0.000 0.448 7 F N -1.100 118.938 119.950 0.147 0.000 2.693 7 F HA 0.322 4.823 4.527 -0.044 0.000 0.303 7 F C 1.672 177.562 175.800 0.150 0.000 1.097 7 F CA 0.320 58.409 58.000 0.148 0.000 1.330 7 F CB -0.250 38.837 39.000 0.146 0.000 1.067 7 F HN 0.183 nan 8.300 nan 0.000 0.565 8 G N 1.707 110.677 108.800 0.283 0.000 2.305 8 G HA2 -0.301 3.632 3.960 -0.044 0.000 0.287 8 G HA3 -0.301 3.632 3.960 -0.044 0.000 0.287 8 G C -0.112 174.930 174.900 0.236 0.000 1.036 8 G CA 0.078 45.307 45.100 0.216 0.000 0.887 8 G HN 0.332 nan 8.290 nan 0.000 0.505 9 L N -0.369 121.047 121.223 0.322 0.000 2.331 9 L HA 0.703 5.016 4.340 -0.044 0.000 0.268 9 L C -1.936 175.074 176.870 0.234 0.000 1.015 9 L CA -2.603 52.426 54.840 0.315 0.000 0.807 9 L CB 1.779 44.107 42.059 0.448 0.000 1.293 9 L HN -0.050 nan 8.230 nan 0.000 0.451 10 P HA 0.325 nan 4.420 nan 0.000 0.292 10 P C -0.682 176.262 177.300 -0.592 0.000 1.283 10 P CA -0.417 62.606 63.100 -0.127 0.000 0.835 10 P CB 0.758 32.415 31.700 -0.071 0.000 1.017 11 I N 3.464 123.680 120.570 -0.590 0.000 2.593 11 I HA 0.022 4.165 4.170 -0.044 0.000 0.304 11 I C 0.717 176.540 176.117 -0.491 0.000 1.176 11 I CA 0.762 61.559 61.300 -0.838 0.000 1.533 11 I CB -1.068 36.737 38.000 -0.326 0.000 1.492 11 I HN 0.434 nan 8.210 nan 0.000 0.704 12 Q N 4.003 123.470 119.800 -0.555 0.000 2.594 12 Q HA 0.191 4.504 4.340 -0.044 0.000 0.278 12 Q C -0.325 175.716 176.000 0.068 0.000 0.961 12 Q CA -0.823 54.912 55.803 -0.113 0.000 0.844 12 Q CB 0.796 29.494 28.738 -0.067 0.000 1.475 12 Q HN 0.216 nan 8.270 nan 0.000 0.389 13 F N 1.392 121.379 119.950 0.062 0.000 2.146 13 F HA 0.050 4.550 4.527 -0.045 0.000 0.298 13 F C 0.269 176.131 175.800 0.102 0.000 1.096 13 F CA 1.264 59.337 58.000 0.121 0.000 1.275 13 F CB 0.332 39.394 39.000 0.104 0.000 1.008 13 F HN 0.712 nan 8.300 nan 0.000 0.480 14 E N 1.520 121.807 120.200 0.146 0.000 2.414 14 E HA 0.346 4.669 4.350 -0.044 0.000 0.263 14 E C -0.632 175.972 176.600 0.007 0.000 1.000 14 E CA 0.372 56.803 56.400 0.052 0.000 0.914 14 E CB 0.821 30.570 29.700 0.082 0.000 0.948 14 E HN 0.361 nan 8.360 nan 0.000 0.444 15 L N 1.496 122.704 121.223 -0.025 0.000 2.592 15 L HA 0.329 4.643 4.340 -0.044 0.000 0.258 15 L C -1.584 175.280 176.870 -0.011 0.000 0.926 15 L CA -0.954 53.888 54.840 0.005 0.000 0.885 15 L CB 2.075 44.144 42.059 0.016 0.000 1.380 15 L HN 0.329 nan 8.230 nan 0.000 0.415 16 D N 2.851 123.263 120.400 0.020 0.000 2.346 16 D HA 0.223 4.836 4.640 -0.044 0.000 0.260 16 D C 1.196 177.501 176.300 0.008 0.000 1.252 16 D CA 0.978 54.990 54.000 0.020 0.000 0.895 16 D CB 1.912 42.738 40.800 0.044 0.000 1.097 16 D HN 0.737 nan 8.370 nan 0.000 0.489 17 G N 2.711 111.505 108.800 -0.010 0.000 2.442 17 G HA2 -0.278 3.655 3.960 -0.044 0.000 0.219 17 G HA3 -0.278 3.655 3.960 -0.044 0.000 0.219 17 G C 1.408 176.326 174.900 0.029 0.000 1.141 17 G CA 1.209 46.298 45.100 -0.019 0.000 0.763 17 G HN 0.565 nan 8.290 nan 0.000 0.554 18 S N -0.367 115.360 115.700 0.045 0.000 2.458 18 S HA 0.208 4.652 4.470 -0.044 0.000 0.223 18 S C 2.160 176.816 174.600 0.092 0.000 1.019 18 S CA 0.210 58.451 58.200 0.069 0.000 0.937 18 S CB -0.110 63.123 63.200 0.054 0.000 0.788 18 S HN 0.221 nan 8.310 nan 0.000 0.511 19 L N 0.382 121.657 121.223 0.087 0.000 2.275 19 L HA 0.115 4.428 4.340 -0.044 0.000 0.215 19 L C 2.224 179.190 176.870 0.160 0.000 1.119 19 L CA 0.946 55.853 54.840 0.112 0.000 0.790 19 L CB -0.220 41.898 42.059 0.099 0.000 0.919 19 L HN 0.390 nan 8.230 nan 0.000 0.443 20 L N -1.487 119.819 121.223 0.138 0.000 2.127 20 L HA -0.063 4.251 4.340 -0.044 0.000 0.203 20 L C 2.429 179.497 176.870 0.330 0.000 1.080 20 L CA 1.436 56.377 54.840 0.168 0.000 0.768 20 L CB -0.238 41.810 42.059 -0.018 0.000 0.924 20 L HN 0.022 nan 8.230 nan 0.000 0.444 21 S N -0.442 115.427 115.700 0.281 0.000 2.363 21 S HA -0.230 4.214 4.470 -0.044 0.000 0.218 21 S C 2.132 176.893 174.600 0.269 0.000 1.035 21 S CA 1.783 60.172 58.200 0.315 0.000 1.043 21 S CB -0.601 62.724 63.200 0.207 0.000 0.986 21 S HN 0.785 nan 8.310 nan 0.000 0.423 22 S N 1.615 117.425 115.700 0.184 0.000 2.369 22 S HA -0.255 4.188 4.470 -0.044 0.000 0.225 22 S C 1.909 176.600 174.600 0.152 0.000 1.043 22 S CA 1.511 59.790 58.200 0.131 0.000 1.074 22 S CB -0.878 62.382 63.200 0.100 0.000 0.962 22 S HN 0.407 nan 8.310 nan 0.000 0.433 23 Q N -0.069 119.864 119.800 0.223 0.000 2.197 23 Q HA -0.097 4.216 4.340 -0.044 0.000 0.207 23 Q C 1.877 178.054 176.000 0.295 0.000 0.984 23 Q CA 1.514 57.471 55.803 0.257 0.000 0.869 23 Q CB -0.672 28.292 28.738 0.376 0.000 0.906 23 Q HN 0.797 nan 8.270 nan 0.000 0.426 24 F N 1.171 121.286 119.950 0.276 0.000 2.206 24 F HA -0.081 4.420 4.527 -0.044 0.000 0.298 24 F C 1.911 177.699 175.800 -0.019 0.000 1.090 24 F CA 1.165 59.281 58.000 0.193 0.000 1.323 24 F CB 0.039 38.982 39.000 -0.095 0.000 1.028 24 F HN -0.085 nan 8.300 nan 0.000 0.492 25 R N -0.283 120.090 120.500 -0.213 0.000 2.275 25 R HA 0.190 4.503 4.340 -0.044 0.000 0.199 25 R C 2.166 178.339 176.300 -0.211 0.000 0.989 25 R CA 0.593 56.495 56.100 -0.330 0.000 1.016 25 R CB -0.299 29.924 30.300 -0.130 0.000 0.918 25 R HN 0.340 nan 8.270 nan 0.000 0.473 26 A N 0.868 123.612 122.820 -0.126 0.000 1.935 26 A HA -0.034 4.259 4.320 -0.044 0.000 0.214 26 A C 1.830 179.352 177.584 -0.103 0.000 1.178 26 A CA 0.684 52.668 52.037 -0.089 0.000 0.640 26 A CB -0.031 18.948 19.000 -0.035 0.000 0.825 26 A HN 0.048 nan 8.150 nan 0.000 0.447 27 L N -0.127 121.022 121.223 -0.122 0.000 2.056 27 L HA -0.118 4.195 4.340 -0.044 0.000 0.207 27 L C 2.556 179.408 176.870 -0.030 0.000 1.078 27 L CA 2.059 56.876 54.840 -0.038 0.000 0.749 27 L CB -1.440 40.538 42.059 -0.135 0.000 0.901 27 L HN 0.602 nan 8.230 nan 0.000 0.433 28 Q N -0.382 119.245 119.800 -0.287 0.000 2.083 28 Q HA -0.212 4.101 4.340 -0.044 0.000 0.198 28 Q C 2.276 178.237 176.000 -0.065 0.000 0.969 28 Q CA 1.331 56.976 55.803 -0.263 0.000 0.838 28 Q CB 0.178 28.526 28.738 -0.649 0.000 0.900 28 Q HN 0.331 nan 8.270 nan 0.000 0.436 29 K N 0.450 120.777 120.400 -0.122 0.000 1.991 29 K HA -0.255 4.038 4.320 -0.044 0.000 0.212 29 K C 2.262 178.834 176.600 -0.047 0.000 1.049 29 K CA 1.772 58.008 56.287 -0.085 0.000 0.932 29 K CB -0.189 32.243 32.500 -0.114 0.000 0.717 29 K HN 0.079 nan 8.250 nan 0.000 0.441 30 R N -0.437 120.010 120.500 -0.089 0.000 2.073 30 R HA -0.121 4.192 4.340 -0.044 0.000 0.234 30 R C 1.518 177.714 176.300 -0.173 0.000 1.134 30 R CA 1.825 57.806 56.100 -0.198 0.000 0.952 30 R CB -0.247 29.866 30.300 -0.313 0.000 0.850 30 R HN 0.166 nan 8.270 nan 0.000 0.433 31 F N 0.568 120.579 119.950 0.101 0.000 2.664 31 F HA 0.151 4.651 4.527 -0.045 0.000 0.301 31 F C 0.641 176.550 175.800 0.181 0.000 1.126 31 F CA -0.372 57.727 58.000 0.166 0.000 1.373 31 F CB -0.055 38.952 39.000 0.011 0.000 1.042 31 F HN 0.120 nan 8.300 nan 0.000 0.535 32 H N 2.209 121.413 119.070 0.224 0.000 3.001 32 H HA -0.013 4.516 4.556 -0.045 0.000 0.334 32 H C -1.617 173.891 175.328 0.300 0.000 1.034 32 H CA -0.794 55.354 56.048 0.166 0.000 1.420 32 H CB 1.407 31.209 29.762 0.066 0.000 1.405 32 H HN -0.005 nan 8.280 nan 0.000 0.593 33 P HA -0.118 nan 4.420 nan 0.000 0.218 33 P C 0.804 178.281 177.300 0.295 0.000 1.148 33 P CA 1.176 64.348 63.100 0.120 0.000 0.822 33 P CB 0.322 31.969 31.700 -0.088 0.000 0.784 34 D N -1.461 119.188 120.400 0.414 0.000 2.264 34 D HA -0.093 4.520 4.640 -0.044 0.000 0.208 34 D C 1.343 177.740 176.300 0.162 0.000 0.966 34 D CA 0.750 54.932 54.000 0.304 0.000 0.864 34 D CB -0.689 40.294 40.800 0.305 0.000 0.933 34 D HN 0.085 nan 8.370 nan 0.000 0.499 35 N N -0.523 118.268 118.700 0.152 0.000 2.521 35 N HA -0.029 4.685 4.740 -0.044 0.000 0.188 35 N C 0.103 175.349 175.510 -0.440 0.000 1.146 35 N CA 0.324 53.261 53.050 -0.187 0.000 0.893 35 N CB 0.103 38.383 38.487 -0.345 0.000 0.975 35 N HN 0.263 nan 8.380 nan 0.000 0.451 36 F N -0.871 119.095 119.950 0.026 0.000 2.775 36 F HA 0.411 4.911 4.527 -0.045 0.000 0.313 36 F C 1.609 177.419 175.800 0.016 0.000 1.121 36 F CA -0.583 57.427 58.000 0.017 0.000 1.206 36 F CB 0.092 39.107 39.000 0.024 0.000 1.052 36 F HN -0.129 nan 8.300 nan 0.000 0.524 37 A N 0.142 123.039 122.820 0.129 0.000 2.084 37 A HA -0.193 4.101 4.320 -0.044 0.000 0.221 37 A C 2.025 179.649 177.584 0.066 0.000 1.161 37 A CA 2.360 54.451 52.037 0.091 0.000 0.653 37 A CB -0.903 18.131 19.000 0.056 0.000 0.802 37 A HN 0.365 nan 8.150 nan 0.000 0.457 38 T N -4.262 110.325 114.554 0.054 0.000 3.091 38 T HA 0.646 4.969 4.350 -0.044 0.000 0.277 38 T C 0.583 175.313 174.700 0.050 0.000 0.996 38 T CA 0.381 62.503 62.100 0.038 0.000 0.897 38 T CB -0.154 68.722 68.868 0.012 0.000 1.109 38 T HN 0.586 nan 8.240 nan 0.000 0.534 39 A N 2.277 125.152 122.820 0.090 0.000 2.327 39 A HA 0.656 4.949 4.320 -0.044 0.000 0.255 39 A C 0.916 178.547 177.584 0.078 0.000 1.099 39 A CA -0.196 51.905 52.037 0.106 0.000 0.801 39 A CB -0.049 19.079 19.000 0.212 0.000 1.062 39 A HN 0.790 nan 8.150 nan 0.000 0.496 40 S N -0.685 115.055 115.700 0.067 0.000 2.576 40 S HA 0.051 4.494 4.470 -0.044 0.000 0.272 40 S C 0.986 175.610 174.600 0.040 0.000 1.352 40 S CA 0.517 58.744 58.200 0.045 0.000 1.021 40 S CB 0.601 63.824 63.200 0.037 0.000 0.887 40 S HN 0.897 nan 8.310 nan 0.000 0.542 41 E N 1.922 122.137 120.200 0.026 0.000 2.108 41 E HA -0.355 3.968 4.350 -0.044 0.000 0.203 41 E C 2.169 178.775 176.600 0.010 0.000 1.022 41 E CA 1.940 58.350 56.400 0.017 0.000 0.823 41 E CB -0.240 29.466 29.700 0.011 0.000 0.744 41 E HN 0.847 nan 8.360 nan 0.000 0.456 42 R N -0.082 120.424 120.500 0.010 0.000 2.093 42 R HA -0.093 4.221 4.340 -0.044 0.000 0.224 42 R C 1.579 177.873 176.300 -0.009 0.000 1.101 42 R CA 1.548 57.648 56.100 -0.001 0.000 0.979 42 R CB -0.221 30.081 30.300 0.003 0.000 0.877 42 R HN 0.101 nan 8.270 nan 0.000 0.441 43 D N 0.919 121.326 120.400 0.012 0.000 2.117 43 D HA -0.090 4.524 4.640 -0.044 0.000 0.197 43 D C 2.098 178.357 176.300 -0.068 0.000 0.987 43 D CA 1.177 55.182 54.000 0.009 0.000 0.829 43 D CB -0.137 40.721 40.800 0.097 0.000 0.961 43 D HN 0.289 nan 8.370 nan 0.000 0.460 44 R N -0.068 120.421 120.500 -0.018 0.000 2.082 44 R HA -0.107 4.206 4.340 -0.044 0.000 0.234 44 R C 0.822 177.050 176.300 -0.121 0.000 1.136 44 R CA 0.392 56.459 56.100 -0.054 0.000 0.935 44 R CB -0.717 29.596 30.300 0.021 0.000 0.842 44 R HN 0.139 nan 8.270 nan 0.000 0.430 48 V N 0.441 120.232 119.914 -0.205 0.000 2.591 48 V HA -0.144 3.949 4.120 -0.044 0.000 0.249 48 V C 2.151 178.175 176.094 -0.116 0.000 1.053 48 V CA 3.026 65.244 62.300 -0.137 0.000 1.068 48 V CB 0.014 31.776 31.823 -0.102 0.000 0.689 48 V HN 0.628 nan 8.190 nan 0.000 0.462 49 Q N -0.411 119.318 119.800 -0.118 0.000 1.990 49 Q HA -0.268 4.046 4.340 -0.044 0.000 0.200 49 Q C 2.286 178.207 176.000 -0.132 0.000 0.980 49 Q CA 2.380 58.122 55.803 -0.101 0.000 0.832 49 Q CB -0.316 28.371 28.738 -0.085 0.000 0.897 49 Q HN 0.655 nan 8.270 nan 0.000 0.427 50 Q N 0.030 119.715 119.800 -0.192 0.000 2.248 50 Q HA -0.147 4.167 4.340 -0.044 0.000 0.208 50 Q C 1.530 177.339 176.000 -0.319 0.000 0.984 50 Q CA 1.781 57.401 55.803 -0.306 0.000 0.875 50 Q CB -0.336 28.122 28.738 -0.468 0.000 0.910 50 Q HN 0.400 nan 8.270 nan 0.000 0.433 51 A N -0.631 122.067 122.820 -0.203 0.000 2.119 51 A HA 0.264 4.558 4.320 -0.044 0.000 0.216 51 A C 2.104 179.653 177.584 -0.058 0.000 1.152 51 A CA 1.107 53.082 52.037 -0.103 0.000 0.708 51 A CB -0.577 18.395 19.000 -0.047 0.000 0.805 51 A HN 0.477 nan 8.150 nan 0.000 0.460 52 A N -0.551 122.227 122.820 -0.069 0.000 1.874 52 A HA -0.106 4.187 4.320 -0.044 0.000 0.214 52 A C 2.110 179.675 177.584 -0.031 0.000 1.189 52 A CA 1.445 53.461 52.037 -0.036 0.000 0.615 52 A CB -0.584 18.393 19.000 -0.039 0.000 0.830 52 A HN 0.571 nan 8.150 nan 0.000 0.443 53 Q N -0.728 119.042 119.800 -0.050 0.000 2.217 53 Q HA -0.224 4.089 4.340 -0.044 0.000 0.209 53 Q C 1.589 177.572 176.000 -0.029 0.000 0.988 53 Q CA 1.974 57.763 55.803 -0.023 0.000 0.878 53 Q CB -0.220 28.492 28.738 -0.043 0.000 0.909 53 Q HN 0.511 nan 8.270 nan 0.000 0.424 54 I N 1.062 121.613 120.570 -0.030 0.000 2.406 54 I HA -0.180 3.964 4.170 -0.044 0.000 0.249 54 I C 1.799 178.048 176.117 0.221 0.000 1.122 54 I CA 0.860 62.204 61.300 0.074 0.000 1.431 54 I CB -0.729 37.286 38.000 0.026 0.000 1.087 54 I HN 0.223 nan 8.210 nan 0.000 0.424 55 N N 0.898 119.690 118.700 0.153 0.000 2.120 55 N HA -0.166 4.547 4.740 -0.044 0.000 0.188 55 N C 1.439 176.926 175.510 -0.038 0.000 1.024 55 N CA 1.433 54.559 53.050 0.127 0.000 0.852 55 N CB -0.380 38.164 38.487 0.095 0.000 1.003 55 N HN 0.321 nan 8.380 nan 0.000 0.424 56 D N 0.952 121.281 120.400 -0.118 0.000 2.084 56 D HA -0.060 4.553 4.640 -0.044 0.000 0.194 56 D C 1.890 177.797 176.300 -0.655 0.000 0.990 56 D CA 1.420 55.261 54.000 -0.266 0.000 0.826 56 D CB -0.584 40.121 40.800 -0.158 0.000 0.971 56 D HN 0.223 nan 8.370 nan 0.000 0.453 57 A N -0.014 122.257 122.820 -0.916 0.000 1.940 57 A HA -0.240 4.053 4.320 -0.044 0.000 0.219 57 A C 2.214 179.317 177.584 -0.801 0.000 1.176 57 A CA 1.578 52.711 52.037 -1.507 0.000 0.631 57 A CB -1.082 17.585 19.000 -0.556 0.000 0.814 57 A HN 0.409 nan 8.150 nan 0.000 0.446 58 Y N -0.049 119.920 120.300 -0.550 0.000 2.263 58 Y HA -0.137 4.386 4.550 -0.044 0.000 0.292 58 Y C 2.462 178.004 175.900 -0.596 0.000 1.130 58 Y CA 1.828 59.524 58.100 -0.673 0.000 1.179 58 Y CB -0.114 37.908 38.460 -0.730 0.000 0.998 58 Y HN 0.275 nan 8.280 nan 0.000 0.532 59 Q N -0.192 119.333 119.800 -0.458 0.000 2.124 59 Q HA -0.145 4.169 4.340 -0.044 0.000 0.202 59 Q C 2.165 177.902 176.000 -0.438 0.000 0.977 59 Q CA 2.031 57.586 55.803 -0.413 0.000 0.850 59 Q CB -0.749 27.846 28.738 -0.238 0.000 0.901 59 Q HN 0.486 nan 8.270 nan 0.000 0.429 60 T N 1.672 115.934 114.554 -0.485 0.000 2.668 60 T HA -0.032 4.291 4.350 -0.044 0.000 0.262 60 T C 2.024 176.478 174.700 -0.411 0.000 1.045 60 T CA 0.883 62.748 62.100 -0.392 0.000 1.152 60 T CB -0.223 68.385 68.868 -0.434 0.000 0.864 60 T HN 0.189 nan 8.240 nan 0.000 0.419 61 L N 0.869 121.742 121.223 -0.583 0.000 2.291 61 L HA 0.055 4.369 4.340 -0.044 0.000 0.214 61 L C 2.586 179.130 176.870 -0.544 0.000 1.120 61 L CA 0.984 55.480 54.840 -0.574 0.000 0.799 61 L CB -0.531 41.078 42.059 -0.750 0.000 0.925 61 L HN 0.221 nan 8.230 nan 0.000 0.446 62 K N 0.472 120.454 120.400 -0.697 0.000 2.211 62 K HA -0.138 4.155 4.320 -0.044 0.000 0.203 62 K C 0.082 176.443 176.600 -0.398 0.000 1.050 62 K CA 0.884 56.772 56.287 -0.665 0.000 0.945 62 K CB 0.187 32.104 32.500 -0.972 0.000 0.732 62 K HN 0.126 nan 8.250 nan 0.000 0.451 63 D N -0.408 119.798 120.400 -0.324 0.000 2.344 63 D HA 0.193 4.807 4.640 -0.044 0.000 0.239 63 D C -2.031 174.197 176.300 -0.120 0.000 1.064 63 D CA -2.586 51.300 54.000 -0.191 0.000 0.829 63 D CB 1.888 42.600 40.800 -0.146 0.000 1.129 63 D HN -0.193 nan 8.370 nan 0.000 0.506 64 P HA -0.214 nan 4.420 nan 0.000 0.217 64 P C 1.367 178.825 177.300 0.262 0.000 1.158 64 P CA 1.257 64.375 63.100 0.030 0.000 0.887 64 P CB 0.232 32.035 31.700 0.171 0.000 0.792 65 L N -1.668 119.652 121.223 0.161 0.000 2.044 65 L HA -0.090 4.224 4.340 -0.044 0.000 0.205 65 L C 2.679 179.627 176.870 0.129 0.000 1.075 65 L CA 1.465 56.397 54.840 0.152 0.000 0.747 65 L CB -0.697 41.414 42.059 0.086 0.000 0.903 65 L HN -0.124 nan 8.230 nan 0.000 0.435 66 R N -0.230 120.310 120.500 0.067 0.000 2.091 66 R HA -0.176 4.138 4.340 -0.044 0.000 0.238 66 R C 2.458 178.830 176.300 0.121 0.000 1.136 66 R CA 1.326 57.460 56.100 0.058 0.000 0.959 66 R CB -0.323 29.960 30.300 -0.028 0.000 0.856 66 R HN 0.263 nan 8.270 nan 0.000 0.437 67 R N 0.554 121.115 120.500 0.101 0.000 2.075 67 R HA -0.103 4.211 4.340 -0.044 0.000 0.232 67 R C 2.132 178.654 176.300 0.371 0.000 1.126 67 R CA 1.530 57.736 56.100 0.176 0.000 0.963 67 R CB -0.208 30.097 30.300 0.009 0.000 0.858 67 R HN 0.238 nan 8.270 nan 0.000 0.435 68 A N 0.877 123.968 122.820 0.453 0.000 1.877 68 A HA -0.206 4.088 4.320 -0.044 0.000 0.216 68 A C 2.007 179.741 177.584 0.250 0.000 1.186 68 A CA 1.626 53.918 52.037 0.424 0.000 0.620 68 A CB -0.606 18.583 19.000 0.314 0.000 0.822 68 A HN 0.538 nan 8.150 nan 0.000 0.443 69 E N -1.723 118.597 120.200 0.201 0.000 2.085 69 E HA -0.251 4.073 4.350 -0.044 0.000 0.194 69 E C 1.836 178.527 176.600 0.152 0.000 0.994 69 E CA 1.640 58.124 56.400 0.140 0.000 0.801 69 E CB -0.298 29.473 29.700 0.118 0.000 0.743 69 E HN 0.710 nan 8.360 nan 0.000 0.453 70 Y N 0.805 121.150 120.300 0.075 0.000 2.163 70 Y HA -0.169 4.354 4.550 -0.045 0.000 0.288 70 Y C 1.914 177.849 175.900 0.059 0.000 1.136 70 Y CA 1.423 59.555 58.100 0.053 0.000 1.147 70 Y CB -0.353 38.156 38.460 0.081 0.000 0.987 70 Y HN 0.019 nan 8.280 nan 0.000 0.509 71 L N -0.802 120.513 121.223 0.154 0.000 2.051 71 L HA -0.305 4.008 4.340 -0.044 0.000 0.214 71 L C 2.288 179.050 176.870 -0.180 0.000 1.076 71 L CA 1.331 56.202 54.840 0.051 0.000 0.758 71 L CB -0.680 41.534 42.059 0.258 0.000 0.890 71 L HN 0.266 nan 8.230 nan 0.000 0.433 72 L N -0.651 120.492 121.223 -0.135 0.000 2.156 72 L HA -0.152 4.161 4.340 -0.044 0.000 0.208 72 L C 2.822 179.505 176.870 -0.312 0.000 1.095 72 L CA 1.733 56.405 54.840 -0.281 0.000 0.770 72 L CB -0.678 41.322 42.059 -0.098 0.000 0.914 72 L HN 0.377 nan 8.230 nan 0.000 0.439 73 S N -0.429 115.125 115.700 -0.243 0.000 2.353 73 S HA -0.230 4.214 4.470 -0.044 0.000 0.222 73 S C 2.027 176.419 174.600 -0.347 0.000 1.035 73 S CA 1.326 59.373 58.200 -0.255 0.000 1.025 73 S CB -0.976 62.086 63.200 -0.231 0.000 0.902 73 S HN 0.406 nan 8.310 nan 0.000 0.440 74 L N 0.719 121.661 121.223 -0.467 0.000 2.263 74 L HA -0.094 4.220 4.340 -0.044 0.000 0.216 74 L C 2.436 179.098 176.870 -0.347 0.000 1.111 74 L CA 1.076 55.675 54.840 -0.402 0.000 0.773 74 L CB -0.602 41.225 42.059 -0.388 0.000 0.906 74 L HN 0.411 nan 8.230 nan 0.000 0.439 75 Q N 0.018 119.546 119.800 -0.452 0.000 2.360 75 Q HA 0.135 4.448 4.340 -0.044 0.000 0.202 75 Q C 1.303 177.089 176.000 -0.357 0.000 0.915 75 Q CA 0.731 56.218 55.803 -0.526 0.000 0.943 75 Q CB 0.616 28.712 28.738 -1.070 0.000 1.064 75 Q HN 0.529 nan 8.270 nan 0.000 0.511 76 G N 1.618 110.258 108.800 -0.266 0.000 2.212 76 G HA2 -0.228 3.705 3.960 -0.044 0.000 0.255 76 G HA3 -0.228 3.705 3.960 -0.044 0.000 0.255 76 G C -0.029 174.776 174.900 -0.158 0.000 1.062 76 G CA -0.037 44.957 45.100 -0.177 0.000 0.815 76 G HN 0.316 nan 8.290 nan 0.000 0.497 77 I N 0.063 120.523 120.570 -0.183 0.000 2.418 77 I HA 0.454 4.598 4.170 -0.044 0.000 0.287 77 I C -0.222 175.843 176.117 -0.087 0.000 1.008 77 I CA -0.907 60.314 61.300 -0.132 0.000 1.104 77 I CB 1.593 39.496 38.000 -0.162 0.000 1.264 77 I HN -0.030 nan 8.210 nan 0.000 0.438 98 L N 1.364 122.641 121.223 0.091 0.000 1.994 98 L HA -0.100 4.214 4.340 -0.044 0.000 0.208 98 L C 2.584 179.606 176.870 0.253 0.000 1.071 98 L CA 1.566 56.552 54.840 0.243 0.000 0.745 98 L CB -0.359 41.823 42.059 0.205 0.000 0.892 98 L HN 0.045 nan 8.230 nan 0.000 0.431 99 R N 0.507 121.096 120.500 0.148 0.000 2.153 99 R HA -0.243 4.070 4.340 -0.044 0.000 0.252 99 R C 2.046 178.345 176.300 -0.001 0.000 1.158 99 R CA 1.826 57.969 56.100 0.072 0.000 0.975 99 R CB -0.223 30.110 30.300 0.054 0.000 0.871 99 R HN 0.389 nan 8.270 nan 0.000 0.450 100 E N -0.603 119.604 120.200 0.012 0.000 2.072 100 E HA -0.178 4.146 4.350 -0.044 0.000 0.190 100 E C 1.818 178.393 176.600 -0.042 0.000 0.982 100 E CA 1.120 57.511 56.400 -0.014 0.000 0.803 100 E CB -0.072 29.630 29.700 0.002 0.000 0.755 100 E HN 0.463 nan 8.360 nan 0.000 0.453 101 E N 0.629 120.825 120.200 -0.007 0.000 2.033 101 E HA -0.256 4.067 4.350 -0.044 0.000 0.199 101 E C 2.157 178.595 176.600 -0.269 0.000 1.011 101 E CA 1.098 57.477 56.400 -0.035 0.000 0.815 101 E CB -0.097 29.704 29.700 0.168 0.000 0.755 101 E HN 0.089 nan 8.360 nan 0.000 0.451 102 L N 1.779 122.650 121.223 -0.587 0.000 2.010 102 L HA -0.267 4.046 4.340 -0.044 0.000 0.219 102 L C 1.979 178.612 176.870 -0.394 0.000 1.077 102 L CA 2.208 56.516 54.840 -0.888 0.000 0.773 102 L CB -0.726 40.820 42.059 -0.854 0.000 0.892 102 L HN 0.215 nan 8.230 nan 0.000 0.436 103 E N -1.126 118.936 120.200 -0.230 0.000 2.209 103 E HA -0.162 4.161 4.350 -0.044 0.000 0.196 103 E C 1.748 178.279 176.600 -0.114 0.000 0.993 103 E CA 1.256 57.573 56.400 -0.137 0.000 0.819 103 E CB -0.080 29.569 29.700 -0.084 0.000 0.745 103 E HN 0.571 nan 8.360 nan 0.000 0.477 104 S N 0.041 115.668 115.700 -0.121 0.000 2.575 104 S HA -0.023 4.420 4.470 -0.044 0.000 0.215 104 S C 2.063 176.612 174.600 -0.085 0.000 0.966 104 S CA 0.417 58.568 58.200 -0.082 0.000 0.911 104 S CB 0.232 63.398 63.200 -0.057 0.000 0.780 104 S HN 0.270 nan 8.310 nan 0.000 0.514 105 V N 1.454 121.292 119.914 -0.128 0.000 2.287 105 V HA -0.142 3.951 4.120 -0.044 0.000 0.248 105 V C 1.513 177.570 176.094 -0.061 0.000 1.053 105 V CA 1.753 63.993 62.300 -0.100 0.000 1.027 105 V CB -2.276 29.463 31.823 -0.139 0.000 0.646 105 V HN 0.552 nan 8.190 nan 0.000 0.447 106 T N -0.676 113.839 114.554 -0.065 0.000 4.622 106 T HA 0.675 4.999 4.350 -0.044 0.000 0.223 106 T C 0.533 175.213 174.700 -0.034 0.000 0.939 106 T CA 0.506 62.580 62.100 -0.043 0.000 1.070 106 T CB -0.113 68.729 68.868 -0.044 0.000 1.391 106 T HN 1.343 nan 8.240 nan 0.000 1.063 107 A N -0.415 122.388 122.820 -0.027 0.000 2.312 107 A HA 0.174 4.467 4.320 -0.044 0.000 0.189 107 A C 1.041 178.616 177.584 -0.015 0.000 2.525 107 A CA -0.463 51.562 52.037 -0.020 0.000 1.466 107 A CB -0.597 18.390 19.000 -0.022 0.000 1.089 107 A HN 0.620 nan 8.150 nan 0.000 0.415 108 C N 0.597 119.888 119.300 -0.016 0.000 2.837 108 C HA 0.363 4.796 4.460 -0.044 0.000 0.381 108 C C 2.532 177.520 174.990 -0.004 0.000 1.298 108 C CA 0.842 59.856 59.018 -0.008 0.000 2.083 108 C CB 0.628 28.365 27.740 -0.005 0.000 2.664 108 C HN 0.955 nan 8.230 nan 0.000 0.736 109 A N 0.988 123.808 122.820 0.001 0.000 1.845 109 A HA -0.077 4.217 4.320 -0.044 0.000 0.215 109 A C 1.202 178.787 177.584 0.003 0.000 1.195 109 A CA 1.769 53.807 52.037 0.002 0.000 0.616 109 A CB -0.314 18.689 19.000 0.004 0.000 0.832 109 A HN 0.882 nan 8.150 nan 0.000 0.443 110 D N -1.027 119.376 120.400 0.006 0.000 2.540 110 D HA 0.347 4.961 4.640 -0.044 0.000 0.251 110 D C -1.951 174.353 176.300 0.007 0.000 1.159 110 D CA -1.969 52.035 54.000 0.007 0.000 0.974 110 D CB 0.818 41.624 40.800 0.011 0.000 0.996 110 D HN 0.044 nan 8.370 nan 0.000 0.512 111 P HA -0.183 nan 4.420 nan 0.000 0.216 111 P C 1.279 178.581 177.300 0.003 0.000 1.154 111 P CA 1.198 64.296 63.100 -0.003 0.000 0.865 111 P CB 0.344 32.039 31.700 -0.008 0.000 0.789 112 E N -0.474 119.731 120.200 0.008 0.000 2.230 112 E HA -0.011 4.313 4.350 -0.044 0.000 0.192 112 E C 1.881 178.495 176.600 0.023 0.000 0.987 112 E CA 1.225 57.633 56.400 0.014 0.000 0.841 112 E CB -1.188 28.520 29.700 0.012 0.000 0.783 112 E HN 0.161 nan 8.360 nan 0.000 0.481 113 A N 1.776 124.609 122.820 0.022 0.000 1.970 113 A HA 0.243 4.537 4.320 -0.044 0.000 0.216 113 A C 2.448 180.056 177.584 0.039 0.000 1.170 113 A CA 1.534 53.587 52.037 0.027 0.000 0.645 113 A CB -0.471 18.542 19.000 0.022 0.000 0.816 113 A HN 0.339 nan 8.150 nan 0.000 0.447 114 A N -0.313 122.529 122.820 0.036 0.000 1.873 114 A HA 0.013 4.306 4.320 -0.044 0.000 0.215 114 A C 2.078 179.711 177.584 0.082 0.000 1.186 114 A CA 1.633 53.701 52.037 0.051 0.000 0.616 114 A CB -0.655 18.360 19.000 0.025 0.000 0.823 114 A HN 0.565 nan 8.150 nan 0.000 0.442 115 L N -0.014 121.242 121.223 0.055 0.000 2.042 115 L HA -0.117 4.196 4.340 -0.044 0.000 0.210 115 L C 2.402 179.345 176.870 0.122 0.000 1.076 115 L CA 1.821 56.709 54.840 0.080 0.000 0.749 115 L CB -0.654 41.428 42.059 0.038 0.000 0.893 115 L HN 0.154 nan 8.230 nan 0.000 0.432 116 V N -0.233 119.729 119.914 0.080 0.000 2.469 116 V HA -0.290 3.803 4.120 -0.044 0.000 0.251 116 V C 2.662 178.802 176.094 0.077 0.000 1.064 116 V CA 1.584 63.925 62.300 0.068 0.000 1.066 116 V CB -0.908 30.941 31.823 0.044 0.000 0.667 116 V HN 0.619 nan 8.190 nan 0.000 0.461 117 A N -1.451 121.426 122.820 0.094 0.000 1.970 117 A HA -0.099 4.194 4.320 -0.044 0.000 0.216 117 A C 2.004 179.659 177.584 0.119 0.000 1.170 117 A CA 1.226 53.315 52.037 0.088 0.000 0.645 117 A CB -0.490 18.560 19.000 0.083 0.000 0.816 117 A HN 0.501 nan 8.150 nan 0.000 0.447 118 F N 0.878 120.835 119.950 0.011 0.000 2.098 118 F HA -0.090 4.438 4.527 0.002 0.000 0.294 118 F C 1.968 177.778 175.800 0.017 0.000 1.107 118 F CA 1.909 59.917 58.000 0.014 0.000 1.234 118 F CB -0.192 38.816 39.000 0.013 0.000 1.002 118 F HN 0.297 nan 8.300 nan 0.000 0.472 119 D N -0.523 119.976 120.400 0.165 0.000 2.123 119 D HA -0.174 4.439 4.640 -0.044 0.000 0.196 119 D C 2.116 178.403 176.300 -0.021 0.000 0.992 119 D CA 1.883 55.922 54.000 0.066 0.000 0.833 119 D CB -0.410 40.447 40.800 0.095 0.000 0.954 119 D HN 0.271 nan 8.370 nan 0.000 0.455 120 T N 0.220 114.769 114.554 -0.008 0.000 2.635 120 T HA -0.241 4.082 4.350 -0.044 0.000 0.267 120 T C 1.838 176.496 174.700 -0.070 0.000 1.040 120 T CA 2.441 64.525 62.100 -0.027 0.000 1.156 120 T CB -0.292 68.572 68.868 -0.006 0.000 0.863 120 T HN 0.467 nan 8.240 nan 0.000 0.430 121 K N 0.901 121.237 120.400 -0.107 0.000 2.103 121 K HA 0.030 4.324 4.320 -0.044 0.000 0.204 121 K C 2.160 178.660 176.600 -0.166 0.000 1.052 121 K CA 0.959 57.168 56.287 -0.129 0.000 0.945 121 K CB -0.549 31.866 32.500 -0.142 0.000 0.722 121 K HN 0.168 nan 8.250 nan 0.000 0.443 122 V N 2.049 121.809 119.914 -0.257 0.000 2.343 122 V HA -0.221 3.872 4.120 -0.044 0.000 0.247 122 V C 2.168 178.214 176.094 -0.081 0.000 1.051 122 V CA 2.330 64.506 62.300 -0.207 0.000 1.036 122 V CB -0.769 30.890 31.823 -0.274 0.000 0.654 122 V HN 0.511 nan 8.190 nan 0.000 0.451 123 T N 0.142 114.651 114.554 -0.075 0.000 2.833 123 T HA 0.018 4.341 4.350 -0.044 0.000 0.269 123 T C 1.072 175.715 174.700 -0.095 0.000 1.054 123 T CA 0.958 63.027 62.100 -0.052 0.000 1.135 123 T CB -0.291 68.551 68.868 -0.043 0.000 0.869 123 T HN 0.602 nan 8.240 nan 0.000 0.466 127 R N 0.364 120.852 120.500 -0.019 0.000 2.096 127 R HA -0.197 4.116 4.340 -0.044 0.000 0.240 127 R C 1.465 177.765 176.300 -0.001 0.000 1.139 127 R CA 2.352 58.422 56.100 -0.049 0.000 0.952 127 R CB -0.407 29.792 30.300 -0.169 0.000 0.854 127 R HN 0.496 nan 8.270 nan 0.000 0.436 128 H N -1.626 117.428 119.070 -0.027 0.000 2.387 128 H HA -0.144 4.386 4.556 -0.044 0.000 0.299 128 H C 1.734 176.981 175.328 -0.136 0.000 1.090 128 H CA 1.642 57.618 56.048 -0.120 0.000 1.332 128 H CB -0.015 29.608 29.762 -0.230 0.000 1.386 128 H HN 0.274 nan 8.280 nan 0.000 0.516 129 Y N 0.448 120.822 120.300 0.123 0.000 2.220 129 Y HA -0.140 4.383 4.550 -0.046 0.000 0.291 129 Y C 2.391 178.310 175.900 0.032 0.000 1.129 129 Y CA 0.742 58.878 58.100 0.060 0.000 1.161 129 Y CB -0.408 38.085 38.460 0.056 0.000 0.997 129 Y HN 0.099 nan 8.280 nan 0.000 0.522 130 L N -0.871 120.480 121.223 0.213 0.000 2.012 130 L HA -0.297 4.016 4.340 -0.044 0.000 0.210 130 L C 2.663 179.592 176.870 0.098 0.000 1.073 130 L CA 1.294 56.227 54.840 0.154 0.000 0.748 130 L CB -0.896 41.269 42.059 0.177 0.000 0.891 130 L HN 0.231 nan 8.230 nan 0.000 0.431 131 A N -0.476 122.401 122.820 0.094 0.000 1.865 131 A HA -0.295 3.998 4.320 -0.044 0.000 0.217 131 A C 2.196 179.789 177.584 0.015 0.000 1.191 131 A CA 1.882 53.957 52.037 0.063 0.000 0.623 131 A CB -0.633 18.412 19.000 0.074 0.000 0.826 131 A HN 0.464 nan 8.150 nan 0.000 0.444 132 Q N -1.214 118.594 119.800 0.013 0.000 2.112 132 Q HA -0.200 4.113 4.340 -0.044 0.000 0.206 132 Q C 2.056 178.025 176.000 -0.053 0.000 0.987 132 Q CA 1.600 57.393 55.803 -0.016 0.000 0.858 132 Q CB -0.354 28.386 28.738 0.004 0.000 0.905 132 Q HN 0.589 nan 8.270 nan 0.000 0.420 133 L N 0.671 121.854 121.223 -0.068 0.000 2.093 133 L HA -0.208 4.106 4.340 -0.044 0.000 0.208 133 L C 2.251 178.911 176.870 -0.350 0.000 1.085 133 L CA 1.929 56.648 54.840 -0.201 0.000 0.755 133 L CB -0.650 41.267 42.059 -0.237 0.000 0.904 133 L HN 0.228 nan 8.230 nan 0.000 0.435 134 Q N -0.896 118.739 119.800 -0.276 0.000 2.046 134 Q HA -0.115 4.198 4.340 -0.044 0.000 0.200 134 Q C 2.093 178.030 176.000 -0.105 0.000 0.975 134 Q CA 1.724 57.406 55.803 -0.201 0.000 0.836 134 Q CB -0.532 28.239 28.738 0.055 0.000 0.896 134 Q HN 0.555 nan 8.270 nan 0.000 0.428 135 G N 0.194 108.949 108.800 -0.075 0.000 2.440 135 G HA2 -0.300 3.634 3.960 -0.044 0.000 0.218 135 G HA3 -0.300 3.634 3.960 -0.044 0.000 0.218 135 G C 1.245 176.080 174.900 -0.108 0.000 1.154 135 G CA 0.900 45.959 45.100 -0.069 0.000 0.767 135 G HN 0.405 nan 8.290 nan 0.000 0.552 136 Q N -0.418 119.302 119.800 -0.133 0.000 2.049 136 Q HA 0.117 4.430 4.340 -0.044 0.000 0.198 136 Q C 2.683 178.551 176.000 -0.220 0.000 0.971 136 Q CA 0.734 56.438 55.803 -0.164 0.000 0.833 136 Q CB -0.244 28.413 28.738 -0.136 0.000 0.896 136 Q HN 0.426 nan 8.270 nan 0.000 0.434 137 L N 0.332 121.445 121.223 -0.182 0.000 2.129 137 L HA -0.258 4.055 4.340 -0.044 0.000 0.212 137 L C 2.448 179.231 176.870 -0.146 0.000 1.087 137 L CA 0.943 55.711 54.840 -0.121 0.000 0.757 137 L CB -0.652 41.391 42.059 -0.028 0.000 0.896 137 L HN 0.251 nan 8.230 nan 0.000 0.434 138 A N -0.511 122.242 122.820 -0.112 0.000 1.851 138 A HA -0.289 4.004 4.320 -0.044 0.000 0.216 138 A C 2.106 179.600 177.584 -0.149 0.000 1.195 138 A CA 1.659 53.646 52.037 -0.083 0.000 0.622 138 A CB -0.569 18.399 19.000 -0.053 0.000 0.831 138 A HN 0.455 nan 8.150 nan 0.000 0.444 139 Q N 0.046 119.731 119.800 -0.191 0.000 2.265 139 Q HA 0.159 4.473 4.340 -0.044 0.000 0.217 139 Q C -0.373 175.407 176.000 -0.367 0.000 0.916 139 Q CA 0.476 56.150 55.803 -0.214 0.000 0.948 139 Q CB -0.326 28.313 28.738 -0.165 0.000 1.020 139 Q HN 0.641 nan 8.270 nan 0.000 0.462 140 S N 0.203 115.559 115.700 -0.573 0.000 3.641 140 S HA -0.185 4.258 4.470 -0.044 0.000 0.346 140 S C -0.559 173.226 174.600 -1.358 0.000 1.074 140 S CA 1.015 58.517 58.200 -1.163 0.000 1.026 140 S CB -1.366 61.471 63.200 -0.605 0.000 0.908 140 S HN 0.614 nan 8.310 nan 0.000 0.479 141 E N -0.248 119.407 120.200 -0.908 0.000 2.206 141 E HA 0.227 4.551 4.350 -0.044 0.000 0.244 141 E C 0.652 177.036 176.600 -0.361 0.000 1.055 141 E CA -0.504 55.567 56.400 -0.549 0.000 0.970 141 E CB 0.065 29.586 29.700 -0.297 0.000 1.256 141 E HN 0.666 nan 8.360 nan 0.000 0.456 142 W N 1.324 122.603 121.300 -0.035 0.000 2.333 142 W HA -0.232 4.401 4.660 -0.045 0.000 0.316 142 W C 1.611 178.109 176.519 -0.036 0.000 1.215 142 W CA 0.283 57.608 57.345 -0.035 0.000 1.278 142 W CB -0.249 29.194 29.460 -0.029 0.000 1.154 142 W HN 0.376 nan 8.180 nan 0.000 0.486 143 L N 0.317 121.644 121.223 0.173 0.000 2.131 143 L HA -0.152 4.162 4.340 -0.044 0.000 0.210 143 L C 2.681 179.572 176.870 0.034 0.000 1.092 143 L CA 1.086 55.980 54.840 0.089 0.000 0.759 143 L CB -1.367 40.728 42.059 0.061 0.000 0.903 143 L HN 0.051 nan 8.230 nan 0.000 0.435 144 A N 0.431 123.252 122.820 0.003 0.000 1.902 144 A HA -0.155 4.138 4.320 -0.044 0.000 0.217 144 A C 2.596 180.169 177.584 -0.019 0.000 1.181 144 A CA 1.767 53.788 52.037 -0.026 0.000 0.623 144 A CB -0.678 18.289 19.000 -0.054 0.000 0.818 144 A HN 0.383 nan 8.150 nan 0.000 0.443 145 A N -0.057 122.761 122.820 -0.003 0.000 1.877 145 A HA 0.137 4.430 4.320 -0.044 0.000 0.216 145 A C 2.517 180.112 177.584 0.019 0.000 1.186 145 A CA 2.189 54.227 52.037 0.003 0.000 0.620 145 A CB -1.128 17.903 19.000 0.052 0.000 0.822 145 A HN 1.156 nan 8.150 nan 0.000 0.443 146 A N -0.464 122.387 122.820 0.051 0.000 1.978 146 A HA -0.221 4.072 4.320 -0.044 0.000 0.220 146 A C 1.828 179.410 177.584 -0.003 0.000 1.170 146 A CA 2.254 54.313 52.037 0.036 0.000 0.636 146 A CB -0.611 18.417 19.000 0.048 0.000 0.810 146 A HN 0.523 nan 8.150 nan 0.000 0.448 147 D N -1.384 119.001 120.400 -0.024 0.000 2.123 147 D HA -0.094 4.519 4.640 -0.044 0.000 0.200 147 D C 2.114 178.341 176.300 -0.120 0.000 0.976 147 D CA 1.141 55.098 54.000 -0.073 0.000 0.831 147 D CB -0.124 40.631 40.800 -0.075 0.000 0.974 147 D HN 0.289 nan 8.370 nan 0.000 0.469 148 Q N 0.063 119.815 119.800 -0.080 0.000 2.096 148 Q HA -0.059 4.254 4.340 -0.044 0.000 0.204 148 Q C 2.239 178.186 176.000 -0.089 0.000 0.982 148 Q CA 0.904 56.662 55.803 -0.075 0.000 0.850 148 Q CB -0.316 28.417 28.738 -0.007 0.000 0.901 148 Q HN 0.418 nan 8.270 nan 0.000 0.422 149 I N -0.136 120.409 120.570 -0.041 0.000 2.127 149 I HA -0.355 3.789 4.170 -0.044 0.000 0.241 149 I C 2.219 178.330 176.117 -0.011 0.000 1.075 149 I CA 1.444 62.741 61.300 -0.005 0.000 1.334 149 I CB -0.186 37.830 38.000 0.027 0.000 1.040 149 I HN 0.167 nan 8.210 nan 0.000 0.405 150 R N 0.580 121.068 120.500 -0.020 0.000 2.081 150 R HA -0.160 4.154 4.340 -0.044 0.000 0.235 150 R C 2.296 178.636 176.300 0.067 0.000 1.131 150 R CA 1.230 57.349 56.100 0.031 0.000 0.960 150 R CB -0.388 29.931 30.300 0.032 0.000 0.856 150 R HN 0.332 nan 8.270 nan 0.000 0.436 151 K N 0.816 121.101 120.400 -0.193 0.000 2.063 151 K HA -0.128 4.165 4.320 -0.044 0.000 0.208 151 K C 2.036 178.563 176.600 -0.122 0.000 1.048 151 K CA 1.249 57.291 56.287 -0.408 0.000 0.928 151 K CB -0.169 31.742 32.500 -0.981 0.000 0.713 151 K HN 0.108 nan 8.250 nan 0.000 0.442 152 L N 0.888 122.021 121.223 -0.149 0.000 2.376 152 L HA -0.131 4.182 4.340 -0.044 0.000 0.219 152 L C 2.148 179.057 176.870 0.065 0.000 1.133 152 L CA 0.943 55.763 54.840 -0.033 0.000 0.816 152 L CB -0.107 41.954 42.059 0.003 0.000 0.933 152 L HN 0.111 nan 8.230 nan 0.000 0.449 153 K N -0.485 119.964 120.400 0.083 0.000 2.057 153 K HA -0.149 4.144 4.320 -0.044 0.000 0.207 153 K C 2.069 178.695 176.600 0.043 0.000 1.049 153 K CA 1.452 57.765 56.287 0.042 0.000 0.931 153 K CB -0.186 32.311 32.500 -0.005 0.000 0.714 153 K HN 0.131 nan 8.250 nan 0.000 0.440 154 F N 1.291 121.284 119.950 0.071 0.000 2.095 154 F HA -0.250 4.248 4.527 -0.048 0.000 0.298 154 F C 2.216 178.058 175.800 0.071 0.000 1.104 154 F CA 0.856 58.917 58.000 0.102 0.000 1.232 154 F CB -0.235 38.905 39.000 0.232 0.000 0.987 154 F HN -0.038 nan 8.300 nan 0.000 0.475 155 I N 0.287 121.023 120.570 0.276 0.000 2.264 155 I HA -0.297 3.846 4.170 -0.044 0.000 0.248 155 I C 2.628 178.815 176.117 0.116 0.000 1.111 155 I CA 1.421 62.824 61.300 0.171 0.000 1.382 155 I CB -2.073 36.015 38.000 0.147 0.000 1.060 155 I HN 0.091 nan 8.210 nan 0.000 0.418 156 A N 1.007 123.881 122.820 0.090 0.000 1.858 156 A HA -0.237 4.057 4.320 -0.044 0.000 0.216 156 A C 2.383 179.994 177.584 0.044 0.000 1.190 156 A CA 1.797 53.867 52.037 0.054 0.000 0.617 156 A CB -0.604 18.415 19.000 0.031 0.000 0.827 156 A HN 0.360 nan 8.150 nan 0.000 0.443 157 K N -0.928 119.487 120.400 0.026 0.000 2.063 157 K HA -0.146 4.147 4.320 -0.044 0.000 0.208 157 K C 1.870 178.501 176.600 0.052 0.000 1.048 157 K CA 1.450 57.744 56.287 0.012 0.000 0.928 157 K CB -0.380 32.096 32.500 -0.040 0.000 0.713 157 K HN 0.388 nan 8.250 nan 0.000 0.442 158 L N 1.539 122.818 121.223 0.093 0.000 2.141 158 L HA -0.142 4.171 4.340 -0.044 0.000 0.209 158 L C 2.090 179.049 176.870 0.148 0.000 1.094 158 L CA 1.738 56.663 54.840 0.141 0.000 0.763 158 L CB -0.295 41.869 42.059 0.175 0.000 0.908 158 L HN -0.069 nan 8.230 nan 0.000 0.437 159 K N 0.375 120.839 120.400 0.107 0.000 2.057 159 K HA -0.202 4.091 4.320 -0.044 0.000 0.206 159 K C 2.013 178.657 176.600 0.074 0.000 1.050 159 K CA 1.837 58.178 56.287 0.091 0.000 0.935 159 K CB -0.763 31.776 32.500 0.064 0.000 0.715 159 K HN 0.568 nan 8.250 nan 0.000 0.439 160 N N -0.016 118.715 118.700 0.053 0.000 2.272 160 N HA -0.194 4.520 4.740 -0.044 0.000 0.185 160 N C 0.874 176.407 175.510 0.038 0.000 1.014 160 N CA 1.177 54.249 53.050 0.036 0.000 0.870 160 N CB 0.069 38.569 38.487 0.020 0.000 0.975 160 N HN 0.250 nan 8.380 nan 0.000 0.433 161 E N 0.574 120.806 120.200 0.053 0.000 2.230 161 E HA -0.068 4.255 4.350 -0.044 0.000 0.192 161 E C 2.031 178.655 176.600 0.040 0.000 0.987 161 E CA 0.450 56.874 56.400 0.040 0.000 0.841 161 E CB -0.185 29.540 29.700 0.043 0.000 0.783 161 E HN 0.388 nan 8.360 nan 0.000 0.481 162 V N 0.831 120.798 119.914 0.088 0.000 2.591 162 V HA -0.107 3.986 4.120 -0.044 0.000 0.249 162 V C 1.822 177.952 176.094 0.060 0.000 1.053 162 V CA 1.328 63.684 62.300 0.092 0.000 1.068 162 V CB 0.057 32.017 31.823 0.229 0.000 0.689 162 V HN -0.057 nan 8.190 nan 0.000 0.462 163 E N 0.908 121.141 120.200 0.055 0.000 2.031 163 E HA -0.214 4.110 4.350 -0.044 0.000 0.193 163 E C 2.307 178.920 176.600 0.022 0.000 0.994 163 E CA 1.848 58.270 56.400 0.036 0.000 0.800 163 E CB -0.624 29.095 29.700 0.032 0.000 0.752 163 E HN 0.680 nan 8.360 nan 0.000 0.447 164 R N 0.731 121.242 120.500 0.018 0.000 2.119 164 R HA -0.156 4.158 4.340 -0.044 0.000 0.246 164 R C 2.205 178.504 176.300 -0.001 0.000 1.146 164 R CA 1.600 57.704 56.100 0.007 0.000 0.962 164 R CB -0.192 30.111 30.300 0.005 0.000 0.863 164 R HN 0.043 nan 8.270 nan 0.000 0.442 165 V N 0.711 120.622 119.914 -0.004 0.000 2.548 165 V HA -0.162 3.931 4.120 -0.044 0.000 0.249 165 V C 2.219 178.308 176.094 -0.008 0.000 1.055 165 V CA 1.868 64.157 62.300 -0.018 0.000 1.065 165 V CB -0.386 31.410 31.823 -0.045 0.000 0.681 165 V HN 0.448 nan 8.190 nan 0.000 0.462 166 E N 0.071 120.275 120.200 0.006 0.000 2.110 166 E HA -0.274 4.050 4.350 -0.044 0.000 0.193 166 E C 1.709 178.313 176.600 0.006 0.000 0.988 166 E CA 1.507 57.914 56.400 0.011 0.000 0.804 166 E CB -0.010 29.702 29.700 0.021 0.000 0.745 166 E HN 0.578 nan 8.360 nan 0.000 0.458 167 D N 0.047 120.450 120.400 0.005 0.000 2.219 167 D HA -0.120 4.493 4.640 -0.044 0.000 0.205 167 D C 1.829 178.128 176.300 -0.000 0.000 0.970 167 D CA 0.737 54.739 54.000 0.003 0.000 0.851 167 D CB 0.018 40.820 40.800 0.003 0.000 0.943 167 D HN 0.270 nan 8.370 nan 0.000 0.488 168 Q N -0.304 119.494 119.800 -0.004 0.000 2.046 168 Q HA -0.080 4.233 4.340 -0.044 0.000 0.200 168 Q C 2.045 178.041 176.000 -0.006 0.000 0.975 168 Q CA 0.622 56.420 55.803 -0.007 0.000 0.836 168 Q CB 0.060 28.790 28.738 -0.013 0.000 0.896 168 Q HN 0.233 nan 8.270 nan 0.000 0.428 169 L N 0.541 121.760 121.223 -0.005 0.000 1.961 169 L HA -0.101 4.212 4.340 -0.044 0.000 0.210 169 L C 1.545 178.415 176.870 -0.001 0.000 1.072 169 L CA 1.147 55.985 54.840 -0.003 0.000 0.749 169 L CB -1.191 40.868 42.059 -0.002 0.000 0.889 169 L HN 0.284 nan 8.230 nan 0.000 0.432 170 L N 0.000 121.224 121.223 0.002 0.000 2.949 170 L HA 0.000 4.313 4.340 -0.044 0.000 0.249 170 L CA 0.000 54.842 54.840 0.003 0.000 0.813 170 L CB 0.000 42.062 42.059 0.004 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502