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_A DATA FIRST_RESID 2 DATA SEQUENCE NYFELFGLPI QFELDGSLLS SQFRALQKRF HPDNFATASE RDRLXAVQQA DATA SEQUENCE AQINDAYQTL KDPLRRAEYL LSLQGIEXNX XXXTLQDPXF 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 0.000 175.694 175.510 0.307 0.000 1.280 2 N CA 0.000 53.180 53.050 0.217 0.000 0.885 2 N CB 0.000 38.647 38.487 0.267 0.000 1.341 3 Y N -0.049 120.335 120.300 0.140 0.000 2.207 3 Y HA 0.025 4.584 4.550 0.014 0.000 0.287 3 Y C 1.682 177.591 175.900 0.014 0.000 1.156 3 Y CA 0.856 58.880 58.100 -0.126 0.000 1.182 3 Y CB -0.987 37.186 38.460 -0.478 0.000 0.979 3 Y HN 0.513 nan 8.280 nan 0.000 0.521 4 F N 0.637 120.805 119.950 0.363 0.000 2.010 4 F HA -0.227 4.309 4.527 0.014 0.000 0.296 4 F C 2.415 178.362 175.800 0.244 0.000 1.146 4 F CA 1.907 60.092 58.000 0.308 0.000 1.181 4 F CB -1.042 38.107 39.000 0.249 0.000 0.965 4 F HN 0.011 nan 8.300 nan 0.000 0.480 5 E N 0.055 120.492 120.200 0.395 0.000 2.171 5 E HA -0.260 4.097 4.350 0.012 0.000 0.197 5 E C 2.110 178.799 176.600 0.148 0.000 0.997 5 E CA 1.259 57.797 56.400 0.230 0.000 0.810 5 E CB -0.461 29.341 29.700 0.170 0.000 0.738 5 E HN 0.284 nan 8.360 nan 0.000 0.467 6 L N -0.406 120.870 121.223 0.089 0.000 2.191 6 L HA -0.155 4.192 4.340 0.012 0.000 0.212 6 L C 1.253 177.968 176.870 -0.258 0.000 1.103 6 L CA 1.369 56.139 54.840 -0.118 0.000 0.769 6 L CB 0.052 41.971 42.059 -0.234 0.000 0.908 6 L HN 0.060 nan 8.230 nan 0.000 0.438 7 F N -0.540 119.490 119.950 0.134 0.000 2.664 7 F HA 0.365 4.899 4.527 0.011 0.000 0.303 7 F C 1.827 177.705 175.800 0.130 0.000 1.092 7 F CA 0.220 58.296 58.000 0.125 0.000 1.305 7 F CB -0.360 38.713 39.000 0.121 0.000 1.054 7 F HN 0.074 nan 8.300 nan 0.000 0.565 8 G N 1.214 110.169 108.800 0.258 0.000 2.187 8 G HA2 -0.326 3.641 3.960 0.012 0.000 0.261 8 G HA3 -0.326 3.641 3.960 0.012 0.000 0.261 8 G C 0.276 175.311 174.900 0.226 0.000 1.000 8 G CA 0.076 45.300 45.100 0.205 0.000 0.718 8 G HN 0.314 nan 8.290 nan 0.000 0.519 9 L N 0.617 122.026 121.223 0.310 0.000 2.371 9 L HA 0.410 4.757 4.340 0.012 0.000 0.272 9 L C -1.691 175.341 176.870 0.270 0.000 1.124 9 L CA -2.129 52.885 54.840 0.290 0.000 0.816 9 L CB 0.939 43.207 42.059 0.349 0.000 1.129 9 L HN -0.102 nan 8.230 nan 0.000 0.448 10 P HA 0.161 nan 4.420 nan 0.000 0.275 10 P C -0.569 176.658 177.300 -0.122 0.000 1.227 10 P CA -0.224 62.902 63.100 0.043 0.000 0.781 10 P CB 0.502 32.221 31.700 0.032 0.000 0.906 11 I N 3.695 124.052 120.570 -0.355 0.000 2.483 11 I HA 0.142 4.320 4.170 0.012 0.000 0.291 11 I C 0.867 176.666 176.117 -0.530 0.000 1.112 11 I CA 0.671 61.403 61.300 -0.947 0.000 1.350 11 I CB -0.665 36.930 38.000 -0.675 0.000 1.419 11 I HN 0.419 nan 8.210 nan 0.000 0.523 12 Q N 6.121 125.635 119.800 -0.477 0.000 2.959 12 Q HA 0.039 4.386 4.340 0.012 0.000 0.288 12 Q C -0.772 175.345 176.000 0.196 0.000 0.911 12 Q CA -0.735 55.051 55.803 -0.028 0.000 0.800 12 Q CB 0.545 29.297 28.738 0.023 0.000 1.645 12 Q HN 0.435 nan 8.270 nan 0.000 0.454 13 F N 1.746 121.774 119.950 0.130 0.000 2.187 13 F HA 0.123 4.658 4.527 0.013 0.000 0.295 13 F C 0.338 176.224 175.800 0.144 0.000 1.091 13 F CA 1.136 59.241 58.000 0.174 0.000 1.308 13 F CB 0.367 39.452 39.000 0.141 0.000 1.030 13 F HN 0.683 nan 8.300 nan 0.000 0.487 14 E N 2.267 122.621 120.200 0.256 0.000 2.493 14 E HA 0.197 4.555 4.350 0.012 0.000 0.255 14 E C -0.703 175.901 176.600 0.007 0.000 0.999 14 E CA 0.564 57.039 56.400 0.126 0.000 0.934 14 E CB 0.485 30.280 29.700 0.159 0.000 0.940 14 E HN 0.406 nan 8.360 nan 0.000 0.473 15 L N 2.453 123.627 121.223 -0.081 0.000 2.436 15 L HA 0.392 4.739 4.340 0.012 0.000 0.268 15 L C -1.250 175.590 176.870 -0.050 0.000 0.974 15 L CA -0.899 53.901 54.840 -0.067 0.000 0.826 15 L CB 1.970 43.943 42.059 -0.142 0.000 1.291 15 L HN 0.264 nan 8.230 nan 0.000 0.406 16 D N 3.061 123.449 120.400 -0.020 0.000 2.422 16 D HA 0.272 4.919 4.640 0.012 0.000 0.227 16 D C 1.085 177.366 176.300 -0.031 0.000 1.190 16 D CA 0.484 54.475 54.000 -0.014 0.000 0.905 16 D CB 1.711 42.515 40.800 0.007 0.000 1.034 16 D HN 0.719 nan 8.370 nan 0.000 0.507 17 G N 2.354 111.132 108.800 -0.038 0.000 2.446 17 G HA2 -0.292 3.675 3.960 0.012 0.000 0.217 17 G HA3 -0.292 3.675 3.960 0.012 0.000 0.217 17 G C 1.544 176.433 174.900 -0.017 0.000 1.168 17 G CA 1.178 46.252 45.100 -0.043 0.000 0.771 17 G HN 0.540 nan 8.290 nan 0.000 0.551 18 S N 0.833 116.530 115.700 -0.005 0.000 2.359 18 S HA -0.144 4.334 4.470 0.012 0.000 0.224 18 S C 2.239 176.842 174.600 0.005 0.000 1.035 18 S CA 1.338 59.542 58.200 0.007 0.000 1.018 18 S CB -0.568 62.638 63.200 0.009 0.000 0.876 18 S HN 0.263 nan 8.310 nan 0.000 0.448 19 L N 1.657 122.879 121.223 -0.001 0.000 1.943 19 L HA -0.044 4.304 4.340 0.012 0.000 0.215 19 L C 2.379 179.232 176.870 -0.030 0.000 1.074 19 L CA 1.859 56.698 54.840 -0.002 0.000 0.759 19 L CB -0.996 41.067 42.059 0.006 0.000 0.888 19 L HN 0.342 nan 8.230 nan 0.000 0.433 20 L N -0.472 120.705 121.223 -0.075 0.000 2.030 20 L HA -0.331 4.016 4.340 0.012 0.000 0.222 20 L C 2.494 179.299 176.870 -0.108 0.000 1.082 20 L CA 2.511 57.236 54.840 -0.191 0.000 0.785 20 L CB -1.035 40.903 42.059 -0.201 0.000 0.895 20 L HN 0.417 nan 8.230 nan 0.000 0.439 21 S N -1.149 114.556 115.700 0.008 0.000 2.465 21 S HA -0.154 4.323 4.470 0.012 0.000 0.241 21 S C 1.949 176.574 174.600 0.042 0.000 1.000 21 S CA 1.188 59.424 58.200 0.059 0.000 0.964 21 S CB -0.461 62.788 63.200 0.082 0.000 0.763 21 S HN 0.844 nan 8.310 nan 0.000 0.512 22 S N 0.520 116.234 115.700 0.023 0.000 2.468 22 S HA 0.107 4.584 4.470 0.012 0.000 0.226 22 S C 1.761 176.385 174.600 0.040 0.000 1.051 22 S CA -0.192 58.024 58.200 0.027 0.000 0.943 22 S CB -0.308 62.905 63.200 0.021 0.000 0.810 22 S HN 0.299 nan 8.310 nan 0.000 0.509 23 Q N 0.459 120.288 119.800 0.047 0.000 2.045 23 Q HA -0.141 4.206 4.340 0.012 0.000 0.206 23 Q C 1.889 178.021 176.000 0.220 0.000 0.991 23 Q CA 1.874 57.756 55.803 0.133 0.000 0.851 23 Q CB -0.523 28.283 28.738 0.114 0.000 0.911 23 Q HN 0.678 nan 8.270 nan 0.000 0.418 24 F N 1.411 121.350 119.950 -0.018 0.000 2.046 24 F HA -0.243 4.288 4.527 0.006 0.000 0.297 24 F C 2.516 178.287 175.800 -0.049 0.000 1.123 24 F CA 1.730 59.728 58.000 -0.003 0.000 1.199 24 F CB -0.312 38.409 39.000 -0.465 0.000 0.972 24 F HN -0.061 nan 8.300 nan 0.000 0.474 25 R N 0.178 120.594 120.500 -0.140 0.000 2.162 25 R HA -0.311 4.036 4.340 0.012 0.000 0.245 25 R C 2.412 178.590 176.300 -0.203 0.000 1.129 25 R CA 2.018 57.994 56.100 -0.206 0.000 0.940 25 R CB -1.180 29.091 30.300 -0.049 0.000 0.875 25 R HN 0.495 nan 8.270 nan 0.000 0.437 26 A N 0.522 123.288 122.820 -0.090 0.000 1.883 26 A HA -0.182 4.145 4.320 0.012 0.000 0.217 26 A C 2.074 179.622 177.584 -0.061 0.000 1.186 26 A CA 1.258 53.263 52.037 -0.055 0.000 0.624 26 A CB -0.518 18.483 19.000 0.001 0.000 0.822 26 A HN 0.230 nan 8.150 nan 0.000 0.444 27 L N -0.429 120.771 121.223 -0.038 0.000 2.027 27 L HA -0.185 4.162 4.340 0.012 0.000 0.206 27 L C 2.640 179.482 176.870 -0.047 0.000 1.074 27 L CA 2.325 57.188 54.840 0.037 0.000 0.745 27 L CB -0.743 41.385 42.059 0.116 0.000 0.898 27 L HN 0.596 nan 8.230 nan 0.000 0.433 28 Q N -0.703 118.869 119.800 -0.381 0.000 2.029 28 Q HA -0.292 4.056 4.340 0.012 0.000 0.209 28 Q C 2.261 178.188 176.000 -0.121 0.000 0.999 28 Q CA 1.968 57.507 55.803 -0.440 0.000 0.857 28 Q CB -0.057 28.166 28.738 -0.859 0.000 0.926 28 Q HN 0.310 nan 8.270 nan 0.000 0.415 29 K N 0.242 120.563 120.400 -0.131 0.000 2.059 29 K HA -0.234 4.093 4.320 0.012 0.000 0.212 29 K C 2.128 178.701 176.600 -0.045 0.000 1.050 29 K CA 1.727 57.970 56.287 -0.073 0.000 0.927 29 K CB -0.389 32.056 32.500 -0.093 0.000 0.714 29 K HN 0.258 nan 8.250 nan 0.000 0.447 30 R N -0.628 119.829 120.500 -0.071 0.000 2.090 30 R HA -0.058 4.290 4.340 0.012 0.000 0.228 30 R C 1.652 177.836 176.300 -0.193 0.000 1.110 30 R CA 1.196 57.181 56.100 -0.191 0.000 0.973 30 R CB -0.016 30.110 30.300 -0.290 0.000 0.869 30 R HN 0.084 nan 8.270 nan 0.000 0.440 31 F N -0.550 119.481 119.950 0.134 0.000 2.664 31 F HA 0.158 4.691 4.527 0.010 0.000 0.303 31 F C 0.398 176.358 175.800 0.267 0.000 1.092 31 F CA -0.518 57.635 58.000 0.255 0.000 1.305 31 F CB 0.033 39.077 39.000 0.074 0.000 1.054 31 F HN 0.103 nan 8.300 nan 0.000 0.565 32 H N 2.283 121.490 119.070 0.228 0.000 3.094 32 H HA -0.014 4.547 4.556 0.008 0.000 0.320 32 H C -1.649 173.825 175.328 0.242 0.000 1.000 32 H CA -0.965 55.177 56.048 0.156 0.000 1.413 32 H CB 0.863 30.656 29.762 0.053 0.000 1.405 32 H HN -0.116 nan 8.280 nan 0.000 0.586 33 P HA -0.222 nan 4.420 nan 0.000 0.218 33 P C 0.601 178.110 177.300 0.348 0.000 1.147 33 P CA 1.576 64.784 63.100 0.182 0.000 0.827 33 P CB 0.205 31.881 31.700 -0.039 0.000 0.778 34 D N -1.856 118.856 120.400 0.521 0.000 2.350 34 D HA -0.082 4.565 4.640 0.012 0.000 0.216 34 D C 1.256 177.612 176.300 0.093 0.000 0.968 34 D CA 0.694 54.847 54.000 0.255 0.000 0.894 34 D CB -0.753 40.118 40.800 0.119 0.000 0.909 34 D HN 0.243 nan 8.370 nan 0.000 0.520 35 N N -0.429 118.311 118.700 0.068 0.000 2.398 35 N HA 0.028 4.775 4.740 0.012 0.000 0.188 35 N C 0.111 175.240 175.510 -0.635 0.000 1.122 35 N CA 0.219 53.055 53.050 -0.357 0.000 0.866 35 N CB 0.312 38.434 38.487 -0.609 0.000 0.970 35 N HN 0.261 nan 8.380 nan 0.000 0.462 36 F N -1.214 118.752 119.950 0.027 0.000 2.859 36 F HA 0.403 4.936 4.527 0.010 0.000 0.324 36 F C 1.577 177.390 175.800 0.021 0.000 1.158 36 F CA -0.557 57.455 58.000 0.021 0.000 1.147 36 F CB -0.012 39.008 39.000 0.033 0.000 1.137 36 F HN -0.154 nan 8.300 nan 0.000 0.516 37 A N 0.320 123.233 122.820 0.155 0.000 1.940 37 A HA -0.183 4.144 4.320 0.012 0.000 0.219 37 A C 2.107 179.738 177.584 0.077 0.000 1.176 37 A CA 2.370 54.473 52.037 0.110 0.000 0.631 37 A CB -1.020 18.026 19.000 0.076 0.000 0.814 37 A HN 0.330 nan 8.150 nan 0.000 0.446 38 T N -2.838 111.750 114.554 0.057 0.000 3.223 38 T HA 0.647 5.004 4.350 0.012 0.000 0.259 38 T C 0.463 175.193 174.700 0.051 0.000 1.015 38 T CA 0.295 62.420 62.100 0.041 0.000 0.908 38 T CB -0.348 68.531 68.868 0.019 0.000 1.054 38 T HN 0.562 nan 8.240 nan 0.000 0.567 39 A N 1.893 124.765 122.820 0.087 0.000 2.272 39 A HA 0.703 5.030 4.320 0.012 0.000 0.275 39 A C 0.891 178.519 177.584 0.074 0.000 1.096 39 A CA -0.333 51.763 52.037 0.099 0.000 0.822 39 A CB 0.215 19.327 19.000 0.187 0.000 1.088 39 A HN 0.778 nan 8.150 nan 0.000 0.495 40 S N -0.739 114.999 115.700 0.063 0.000 2.580 40 S HA 0.024 4.502 4.470 0.012 0.000 0.266 40 S C 0.863 175.486 174.600 0.038 0.000 1.354 40 S CA 0.620 58.845 58.200 0.042 0.000 1.008 40 S CB 0.602 63.823 63.200 0.035 0.000 0.898 40 S HN 0.792 nan 8.310 nan 0.000 0.555 41 E N 0.678 120.893 120.200 0.024 0.000 2.106 41 E HA -0.180 4.177 4.350 0.012 0.000 0.192 41 E C 2.266 178.869 176.600 0.004 0.000 0.984 41 E CA 0.719 57.128 56.400 0.015 0.000 0.806 41 E CB -0.098 29.608 29.700 0.009 0.000 0.750 41 E HN 0.750 nan 8.360 nan 0.000 0.458 42 R N 0.599 121.102 120.500 0.006 0.000 2.075 42 R HA -0.149 4.198 4.340 0.012 0.000 0.232 42 R C 1.530 177.824 176.300 -0.010 0.000 1.126 42 R CA 1.810 57.908 56.100 -0.003 0.000 0.963 42 R CB -0.100 30.201 30.300 0.003 0.000 0.858 42 R HN 0.120 nan 8.270 nan 0.000 0.435 43 D N 0.349 120.755 120.400 0.011 0.000 2.117 43 D HA -0.143 4.504 4.640 0.012 0.000 0.197 43 D C 2.036 178.310 176.300 -0.042 0.000 0.987 43 D CA 1.116 55.126 54.000 0.016 0.000 0.829 43 D CB -0.209 40.642 40.800 0.086 0.000 0.961 43 D HN 0.269 nan 8.370 nan 0.000 0.460 44 R N -0.363 120.131 120.500 -0.010 0.000 2.152 44 R HA -0.065 4.282 4.340 0.012 0.000 0.232 44 R C 0.485 176.723 176.300 -0.104 0.000 1.117 44 R CA 0.335 56.411 56.100 -0.040 0.000 0.981 44 R CB 0.002 30.314 30.300 0.020 0.000 0.870 44 R HN 0.100 nan 8.270 nan 0.000 0.451 48 V N 1.104 120.870 119.914 -0.248 0.000 2.332 48 V HA -0.321 3.806 4.120 0.012 0.000 0.248 48 V C 2.188 178.194 176.094 -0.146 0.000 1.055 48 V CA 3.329 65.537 62.300 -0.154 0.000 1.038 48 V CB -0.575 31.185 31.823 -0.105 0.000 0.651 48 V HN 0.652 nan 8.190 nan 0.000 0.450 49 Q N -0.845 118.865 119.800 -0.149 0.000 2.135 49 Q HA -0.306 4.042 4.340 0.012 0.000 0.204 49 Q C 2.301 178.187 176.000 -0.189 0.000 0.981 49 Q CA 2.337 58.057 55.803 -0.137 0.000 0.856 49 Q CB -0.189 28.481 28.738 -0.114 0.000 0.902 49 Q HN 0.710 nan 8.270 nan 0.000 0.425 50 Q N -0.046 119.590 119.800 -0.273 0.000 2.172 50 Q HA -0.063 4.284 4.340 0.012 0.000 0.200 50 Q C 1.779 177.524 176.000 -0.424 0.000 0.964 50 Q CA 1.432 56.964 55.803 -0.452 0.000 0.855 50 Q CB -0.249 28.024 28.738 -0.775 0.000 0.918 50 Q HN 0.377 nan 8.270 nan 0.000 0.444 51 A N 0.349 123.015 122.820 -0.257 0.000 1.877 51 A HA -0.091 4.236 4.320 0.012 0.000 0.216 51 A C 2.288 179.815 177.584 -0.096 0.000 1.186 51 A CA 1.947 53.912 52.037 -0.120 0.000 0.620 51 A CB -1.244 17.722 19.000 -0.057 0.000 0.822 51 A HN 0.506 nan 8.150 nan 0.000 0.443 52 A N -0.663 122.095 122.820 -0.104 0.000 1.877 52 A HA -0.225 4.103 4.320 0.012 0.000 0.216 52 A C 2.232 179.758 177.584 -0.097 0.000 1.186 52 A CA 1.942 53.934 52.037 -0.075 0.000 0.620 52 A CB -0.681 18.277 19.000 -0.071 0.000 0.822 52 A HN 0.697 nan 8.150 nan 0.000 0.443 53 Q N -0.291 119.424 119.800 -0.141 0.000 2.096 53 Q HA -0.176 4.171 4.340 0.012 0.000 0.204 53 Q C 1.888 177.750 176.000 -0.231 0.000 0.982 53 Q CA 1.960 57.660 55.803 -0.172 0.000 0.850 53 Q CB -0.341 28.302 28.738 -0.158 0.000 0.901 53 Q HN 0.668 nan 8.270 nan 0.000 0.422 54 I N 1.203 121.660 120.570 -0.187 0.000 2.163 54 I HA -0.315 3.862 4.170 0.012 0.000 0.243 54 I C 1.776 177.969 176.117 0.126 0.000 1.085 54 I CA 1.229 62.472 61.300 -0.095 0.000 1.347 54 I CB -0.318 37.647 38.000 -0.058 0.000 1.044 54 I HN 0.313 nan 8.210 nan 0.000 0.408 55 N N 0.472 119.260 118.700 0.146 0.000 2.188 55 N HA -0.162 4.586 4.740 0.012 0.000 0.184 55 N C 1.455 176.964 175.510 -0.002 0.000 1.018 55 N CA 1.155 54.330 53.050 0.209 0.000 0.858 55 N CB -0.432 38.160 38.487 0.174 0.000 0.989 55 N HN 0.290 nan 8.380 nan 0.000 0.426 56 D N 0.635 120.951 120.400 -0.140 0.000 2.117 56 D HA 0.018 4.665 4.640 0.012 0.000 0.198 56 D C 1.828 177.773 176.300 -0.590 0.000 0.982 56 D CA 0.996 54.829 54.000 -0.280 0.000 0.828 56 D CB -0.264 40.390 40.800 -0.244 0.000 0.967 56 D HN 0.200 nan 8.370 nan 0.000 0.464 57 A N 0.169 122.478 122.820 -0.852 0.000 1.883 57 A HA -0.243 4.084 4.320 0.012 0.000 0.217 57 A C 2.226 179.646 177.584 -0.274 0.000 1.186 57 A CA 1.507 52.859 52.037 -1.141 0.000 0.624 57 A CB -1.172 17.399 19.000 -0.715 0.000 0.822 57 A HN 0.349 nan 8.150 nan 0.000 0.444 58 Y N 0.578 120.810 120.300 -0.114 0.000 2.097 58 Y HA -0.243 4.312 4.550 0.009 0.000 0.282 58 Y C 2.475 178.184 175.900 -0.318 0.000 1.152 58 Y CA 2.352 60.323 58.100 -0.214 0.000 1.136 58 Y CB -0.342 37.806 38.460 -0.520 0.000 0.975 58 Y HN 0.345 nan 8.280 nan 0.000 0.498 59 Q N -0.884 118.646 119.800 -0.450 0.000 2.297 59 Q HA -0.100 4.247 4.340 0.012 0.000 0.204 59 Q C 2.122 177.922 176.000 -0.334 0.000 0.962 59 Q CA 1.661 57.184 55.803 -0.466 0.000 0.879 59 Q CB -0.459 28.124 28.738 -0.259 0.000 0.947 59 Q HN 0.494 nan 8.270 nan 0.000 0.462 60 T N 1.125 115.508 114.554 -0.284 0.000 2.942 60 T HA 0.075 4.432 4.350 0.012 0.000 0.265 60 T C 1.907 176.479 174.700 -0.213 0.000 1.062 60 T CA 0.485 62.476 62.100 -0.182 0.000 1.139 60 T CB 0.112 68.942 68.868 -0.065 0.000 0.883 60 T HN 0.171 nan 8.240 nan 0.000 0.468 61 L N 0.978 122.029 121.223 -0.286 0.000 2.307 61 L HA 0.129 4.476 4.340 0.012 0.000 0.211 61 L C 2.538 179.231 176.870 -0.294 0.000 1.099 61 L CA 0.771 55.440 54.840 -0.286 0.000 0.816 61 L CB -0.504 41.373 42.059 -0.303 0.000 0.952 61 L HN 0.323 nan 8.230 nan 0.000 0.455 62 K N 0.033 120.184 120.400 -0.416 0.000 2.057 62 K HA -0.121 4.206 4.320 0.012 0.000 0.206 62 K C 0.916 177.357 176.600 -0.265 0.000 1.050 62 K CA 1.041 57.079 56.287 -0.415 0.000 0.935 62 K CB -0.169 31.918 32.500 -0.689 0.000 0.715 62 K HN 0.091 nan 8.250 nan 0.000 0.439 63 D N 1.352 121.619 120.400 -0.222 0.000 2.317 63 D HA 0.087 4.735 4.640 0.012 0.000 0.252 63 D C -1.836 174.432 176.300 -0.054 0.000 1.174 63 D CA -2.264 51.665 54.000 -0.117 0.000 0.866 63 D CB 1.663 42.409 40.800 -0.090 0.000 1.127 63 D HN -0.053 nan 8.370 nan 0.000 0.467 64 P HA -0.061 nan 4.420 nan 0.000 0.218 64 P C 1.704 179.142 177.300 0.230 0.000 1.149 64 P CA 0.621 63.782 63.100 0.102 0.000 0.817 64 P CB 0.391 32.211 31.700 0.200 0.000 0.785 65 L N -0.987 120.326 121.223 0.150 0.000 2.056 65 L HA -0.140 4.208 4.340 0.012 0.000 0.207 65 L C 2.686 179.629 176.870 0.121 0.000 1.078 65 L CA 1.523 56.445 54.840 0.137 0.000 0.749 65 L CB -0.450 41.662 42.059 0.089 0.000 0.901 65 L HN -0.095 nan 8.230 nan 0.000 0.433 66 R N -0.642 119.903 120.500 0.075 0.000 2.075 66 R HA -0.156 4.192 4.340 0.012 0.000 0.232 66 R C 2.345 178.713 176.300 0.113 0.000 1.126 66 R CA 1.015 57.153 56.100 0.064 0.000 0.963 66 R CB -0.422 29.878 30.300 -0.001 0.000 0.858 66 R HN 0.307 nan 8.270 nan 0.000 0.435 67 R N 0.920 121.480 120.500 0.101 0.000 2.080 67 R HA -0.161 4.186 4.340 0.012 0.000 0.236 67 R C 2.294 178.788 176.300 0.325 0.000 1.137 67 R CA 1.755 57.954 56.100 0.165 0.000 0.943 67 R CB -0.346 30.002 30.300 0.081 0.000 0.846 67 R HN 0.241 nan 8.270 nan 0.000 0.431 68 A N 0.764 123.790 122.820 0.344 0.000 1.917 68 A HA -0.255 4.072 4.320 0.012 0.000 0.219 68 A C 2.032 179.760 177.584 0.240 0.000 1.182 68 A CA 1.856 54.095 52.037 0.337 0.000 0.633 68 A CB -0.623 18.548 19.000 0.285 0.000 0.819 68 A HN 0.594 nan 8.150 nan 0.000 0.448 69 E N -1.768 118.549 120.200 0.195 0.000 2.047 69 E HA -0.226 4.131 4.350 0.012 0.000 0.191 69 E C 1.851 178.542 176.600 0.152 0.000 0.987 69 E CA 1.292 57.778 56.400 0.143 0.000 0.799 69 E CB -0.319 29.451 29.700 0.115 0.000 0.752 69 E HN 0.673 nan 8.360 nan 0.000 0.449 70 Y N 1.497 121.834 120.300 0.062 0.000 2.040 70 Y HA -0.296 4.263 4.550 0.014 0.000 0.275 70 Y C 2.076 178.013 175.900 0.061 0.000 1.171 70 Y CA 1.981 60.101 58.100 0.034 0.000 1.123 70 Y CB -0.587 37.889 38.460 0.026 0.000 0.963 70 Y HN 0.045 nan 8.280 nan 0.000 0.493 71 L N -0.623 120.721 121.223 0.202 0.000 2.051 71 L HA -0.330 4.018 4.340 0.012 0.000 0.214 71 L C 2.582 179.361 176.870 -0.150 0.000 1.076 71 L CA 1.524 56.407 54.840 0.073 0.000 0.758 71 L CB -0.808 41.400 42.059 0.248 0.000 0.890 71 L HN 0.335 nan 8.230 nan 0.000 0.433 72 L N -0.463 120.706 121.223 -0.089 0.000 2.017 72 L HA -0.199 4.148 4.340 0.012 0.000 0.208 72 L C 2.854 179.564 176.870 -0.267 0.000 1.073 72 L CA 1.873 56.594 54.840 -0.199 0.000 0.745 72 L CB -0.719 41.313 42.059 -0.045 0.000 0.894 72 L HN 0.443 nan 8.230 nan 0.000 0.432 73 S N -0.355 115.228 115.700 -0.195 0.000 2.447 73 S HA -0.093 4.384 4.470 0.012 0.000 0.233 73 S C 1.891 176.325 174.600 -0.276 0.000 1.006 73 S CA 0.604 58.683 58.200 -0.201 0.000 0.957 73 S CB -0.512 62.603 63.200 -0.141 0.000 0.773 73 S HN 0.355 nan 8.310 nan 0.000 0.507 74 L N 0.491 121.497 121.223 -0.361 0.000 2.275 74 L HA -0.007 4.340 4.340 0.012 0.000 0.215 74 L C 2.441 179.126 176.870 -0.309 0.000 1.119 74 L CA 0.929 55.554 54.840 -0.358 0.000 0.790 74 L CB -0.449 41.380 42.059 -0.383 0.000 0.919 74 L HN 0.393 nan 8.230 nan 0.000 0.443 75 Q N -0.158 119.410 119.800 -0.387 0.000 2.403 75 Q HA 0.090 4.438 4.340 0.012 0.000 0.203 75 Q C 1.332 177.163 176.000 -0.282 0.000 0.932 75 Q CA 0.773 56.337 55.803 -0.399 0.000 0.945 75 Q CB 0.577 28.887 28.738 -0.714 0.000 1.045 75 Q HN 0.550 nan 8.270 nan 0.000 0.511 76 G N 1.413 110.068 108.800 -0.241 0.000 2.160 76 G HA2 -0.204 3.763 3.960 0.012 0.000 0.244 76 G HA3 -0.204 3.763 3.960 0.012 0.000 0.244 76 G C 0.100 174.910 174.900 -0.150 0.000 1.022 76 G CA -0.131 44.868 45.100 -0.168 0.000 0.741 76 G HN 0.230 nan 8.290 nan 0.000 0.508 77 I N -0.209 120.250 120.570 -0.185 0.000 2.428 77 I HA 0.727 4.905 4.170 0.012 0.000 0.296 77 I C 0.381 176.447 176.117 -0.085 0.000 0.985 77 I CA -0.278 60.944 61.300 -0.132 0.000 1.260 77 I CB 1.458 39.364 38.000 -0.157 0.000 1.389 77 I HN 0.072 nan 8.210 nan 0.000 0.484 86 L N 3.057 124.333 121.223 0.088 0.000 2.326 86 L HA 0.541 4.888 4.340 0.012 0.000 0.278 86 L C 0.954 177.843 176.870 0.031 0.000 1.092 86 L CA -0.286 54.582 54.840 0.047 0.000 0.810 86 L CB 1.317 43.399 42.059 0.038 0.000 1.153 86 L HN 0.578 nan 8.230 nan 0.000 0.439 87 Q N 1.451 121.256 119.800 0.007 0.000 2.233 87 Q HA 0.202 4.549 4.340 0.012 0.000 0.340 87 Q C -0.896 175.106 176.000 0.003 0.000 0.899 87 Q CA -0.354 55.455 55.803 0.010 0.000 1.139 87 Q CB 0.687 29.430 28.738 0.009 0.000 1.273 87 Q HN 0.367 nan 8.270 nan 0.000 0.431 88 D N 1.996 122.397 120.400 0.002 0.000 2.483 88 D HA 0.275 4.923 4.640 0.012 0.000 0.281 88 D C -2.399 173.935 176.300 0.057 0.000 1.174 88 D CA -2.039 51.972 54.000 0.019 0.000 0.938 88 D CB 1.101 41.893 40.800 -0.013 0.000 1.002 88 D HN 0.059 nan 8.370 nan 0.000 0.501 98 L N 1.494 122.767 121.223 0.082 0.000 2.083 98 L HA -0.140 4.207 4.340 0.012 0.000 0.209 98 L C 2.584 179.590 176.870 0.227 0.000 1.083 98 L CA 1.326 56.300 54.840 0.222 0.000 0.752 98 L CB -0.210 41.955 42.059 0.176 0.000 0.899 98 L HN 0.039 nan 8.230 nan 0.000 0.433 99 R N 0.670 121.233 120.500 0.104 0.000 2.070 99 R HA -0.191 4.157 4.340 0.012 0.000 0.232 99 R C 2.038 178.327 176.300 -0.018 0.000 1.138 99 R CA 1.757 57.880 56.100 0.039 0.000 0.936 99 R CB -0.473 29.845 30.300 0.030 0.000 0.839 99 R HN 0.254 nan 8.270 nan 0.000 0.429 100 E N 0.219 120.419 120.200 -0.001 0.000 2.065 100 E HA -0.267 4.090 4.350 0.012 0.000 0.201 100 E C 1.899 178.475 176.600 -0.041 0.000 1.016 100 E CA 2.049 58.439 56.400 -0.017 0.000 0.818 100 E CB -0.252 29.449 29.700 0.001 0.000 0.749 100 E HN 0.524 nan 8.360 nan 0.000 0.453 101 E N -0.085 120.113 120.200 -0.004 0.000 2.209 101 E HA -0.220 4.138 4.350 0.012 0.000 0.196 101 E C 1.891 178.339 176.600 -0.254 0.000 0.993 101 E CA 0.648 57.041 56.400 -0.012 0.000 0.819 101 E CB 0.007 29.822 29.700 0.191 0.000 0.745 101 E HN 0.133 nan 8.360 nan 0.000 0.477 102 L N 1.103 122.060 121.223 -0.443 0.000 2.095 102 L HA -0.080 4.268 4.340 0.012 0.000 0.204 102 L C 1.836 178.500 176.870 -0.342 0.000 1.080 102 L CA 1.568 55.978 54.840 -0.718 0.000 0.759 102 L CB -0.139 41.525 42.059 -0.658 0.000 0.914 102 L HN -0.009 nan 8.230 nan 0.000 0.439 103 E N -0.585 119.494 120.200 -0.201 0.000 2.463 103 E HA -0.094 4.263 4.350 0.012 0.000 0.201 103 E C 2.101 178.639 176.600 -0.103 0.000 1.045 103 E CA 0.837 57.163 56.400 -0.123 0.000 0.872 103 E CB -0.052 29.601 29.700 -0.078 0.000 0.797 103 E HN 0.478 nan 8.360 nan 0.000 0.538 104 S N -0.588 115.043 115.700 -0.116 0.000 2.468 104 S HA -0.007 4.470 4.470 0.012 0.000 0.226 104 S C 2.101 176.654 174.600 -0.077 0.000 1.051 104 S CA 0.195 58.349 58.200 -0.076 0.000 0.943 104 S CB 0.173 63.341 63.200 -0.053 0.000 0.810 104 S HN 0.036 nan 8.310 nan 0.000 0.509 105 V N 2.117 121.962 119.914 -0.116 0.000 2.313 105 V HA -0.344 3.784 4.120 0.012 0.000 0.261 105 V C 2.655 178.713 176.094 -0.060 0.000 1.096 105 V CA 2.443 64.688 62.300 -0.091 0.000 1.090 105 V CB -1.345 30.395 31.823 -0.139 0.000 0.683 105 V HN 0.613 nan 8.190 nan 0.000 0.452 106 T N -0.347 114.167 114.554 -0.066 0.000 2.570 106 T HA -0.228 4.130 4.350 0.012 0.000 0.266 106 T C 1.054 175.735 174.700 -0.032 0.000 1.071 106 T CA 1.663 63.735 62.100 -0.046 0.000 1.172 106 T CB -0.330 68.509 68.868 -0.047 0.000 0.864 106 T HN 0.662 nan 8.240 nan 0.000 0.421 107 A N 0.757 123.559 122.820 -0.030 0.000 3.037 107 A HA 0.505 4.833 4.320 0.012 0.000 0.272 107 A C 0.106 177.681 177.584 -0.016 0.000 1.723 107 A CA -0.536 51.489 52.037 -0.021 0.000 1.413 107 A CB -0.984 18.004 19.000 -0.019 0.000 1.112 107 A HN 0.605 nan 8.150 nan 0.000 0.606 108 C N -1.084 118.208 119.300 -0.014 0.000 3.236 108 C HA 0.677 5.145 4.460 0.012 0.000 0.312 108 C C 1.950 176.938 174.990 -0.004 0.000 1.374 108 C CA -0.003 59.010 59.018 -0.007 0.000 1.455 108 C CB 1.493 29.228 27.740 -0.007 0.000 1.834 108 C HN 0.881 nan 8.230 nan 0.000 0.460 109 A N 0.660 123.481 122.820 0.000 0.000 1.836 109 A HA -0.110 4.217 4.320 0.012 0.000 0.215 109 A C 0.703 178.288 177.584 0.002 0.000 1.214 109 A CA 2.260 54.298 52.037 0.002 0.000 0.636 109 A CB -0.510 18.493 19.000 0.004 0.000 0.847 109 A HN 0.874 nan 8.150 nan 0.000 0.451 110 D N -1.191 119.211 120.400 0.004 0.000 2.485 110 D HA 0.423 5.070 4.640 0.012 0.000 0.229 110 D C -1.951 174.351 176.300 0.004 0.000 1.101 110 D CA -2.233 51.770 54.000 0.005 0.000 0.906 110 D CB 1.075 41.880 40.800 0.008 0.000 1.019 110 D HN -0.037 nan 8.370 nan 0.000 0.516 111 P HA -0.184 nan 4.420 nan 0.000 0.214 111 P C 0.942 178.242 177.300 -0.000 0.000 1.169 111 P CA 1.324 64.420 63.100 -0.007 0.000 0.908 111 P CB 0.283 31.975 31.700 -0.013 0.000 0.791 112 E N -0.643 119.558 120.200 0.002 0.000 2.236 112 E HA -0.249 4.108 4.350 0.012 0.000 0.205 112 E C 1.935 178.544 176.600 0.016 0.000 1.028 112 E CA 1.594 57.998 56.400 0.008 0.000 0.827 112 E CB -0.612 29.092 29.700 0.007 0.000 0.735 112 E HN 0.258 nan 8.360 nan 0.000 0.470 113 A N 0.705 123.535 122.820 0.017 0.000 1.943 113 A HA 0.239 4.566 4.320 0.012 0.000 0.213 113 A C 2.287 179.893 177.584 0.037 0.000 1.181 113 A CA 0.932 52.983 52.037 0.024 0.000 0.653 113 A CB -0.232 18.779 19.000 0.020 0.000 0.833 113 A HN 0.267 nan 8.150 nan 0.000 0.451 114 A N -0.295 122.545 122.820 0.035 0.000 1.929 114 A HA 0.069 4.396 4.320 0.012 0.000 0.216 114 A C 2.096 179.732 177.584 0.085 0.000 1.176 114 A CA 1.451 53.520 52.037 0.054 0.000 0.628 114 A CB -0.575 18.442 19.000 0.029 0.000 0.816 114 A HN 0.552 nan 8.150 nan 0.000 0.444 115 L N -0.084 121.170 121.223 0.051 0.000 1.970 115 L HA -0.143 4.205 4.340 0.012 0.000 0.212 115 L C 2.399 179.340 176.870 0.119 0.000 1.071 115 L CA 2.027 56.906 54.840 0.066 0.000 0.751 115 L CB -0.454 41.619 42.059 0.023 0.000 0.889 115 L HN 0.153 nan 8.230 nan 0.000 0.432 116 V N 0.171 120.131 119.914 0.076 0.000 2.380 116 V HA -0.351 3.776 4.120 0.012 0.000 0.251 116 V C 2.742 178.881 176.094 0.075 0.000 1.063 116 V CA 1.711 64.052 62.300 0.067 0.000 1.055 116 V CB -1.315 30.533 31.823 0.042 0.000 0.657 116 V HN 0.651 nan 8.190 nan 0.000 0.455 117 A N -0.684 122.187 122.820 0.085 0.000 1.858 117 A HA -0.230 4.097 4.320 0.012 0.000 0.216 117 A C 2.115 179.755 177.584 0.094 0.000 1.190 117 A CA 2.005 54.088 52.037 0.076 0.000 0.617 117 A CB -0.727 18.319 19.000 0.077 0.000 0.827 117 A HN 0.505 nan 8.150 nan 0.000 0.443 118 F N 0.816 120.767 119.950 0.002 0.000 2.134 118 F HA -0.182 4.352 4.527 0.011 0.000 0.299 118 F C 2.031 177.833 175.800 0.003 0.000 1.097 118 F CA 1.937 59.939 58.000 0.002 0.000 1.264 118 F CB -0.165 38.836 39.000 0.002 0.000 1.001 118 F HN 0.313 nan 8.300 nan 0.000 0.479 119 D N -0.132 120.411 120.400 0.238 0.000 2.242 119 D HA -0.317 4.331 4.640 0.012 0.000 0.193 119 D C 2.354 178.663 176.300 0.014 0.000 1.005 119 D CA 2.701 56.778 54.000 0.128 0.000 0.856 119 D CB -0.995 39.864 40.800 0.099 0.000 1.001 119 D HN 0.372 nan 8.370 nan 0.000 0.452 120 T N -0.591 113.963 114.554 0.000 0.000 2.778 120 T HA -0.264 4.093 4.350 0.012 0.000 0.269 120 T C 1.876 176.525 174.700 -0.084 0.000 1.050 120 T CA 2.913 64.995 62.100 -0.031 0.000 1.137 120 T CB -0.338 68.519 68.868 -0.018 0.000 0.860 120 T HN 0.449 nan 8.240 nan 0.000 0.468 121 K N 0.077 120.393 120.400 -0.140 0.000 2.167 121 K HA 0.112 4.439 4.320 0.012 0.000 0.203 121 K C 2.138 178.610 176.600 -0.214 0.000 1.052 121 K CA 1.086 57.257 56.287 -0.193 0.000 0.956 121 K CB -0.412 31.942 32.500 -0.243 0.000 0.735 121 K HN 0.287 nan 8.250 nan 0.000 0.451 122 V N 1.778 121.549 119.914 -0.238 0.000 2.427 122 V HA -0.186 3.941 4.120 0.012 0.000 0.248 122 V C 2.071 178.130 176.094 -0.057 0.000 1.051 122 V CA 2.176 64.392 62.300 -0.141 0.000 1.048 122 V CB -0.484 31.284 31.823 -0.091 0.000 0.666 122 V HN 0.515 nan 8.190 nan 0.000 0.456 123 T N 0.110 114.632 114.554 -0.054 0.000 2.777 123 T HA 0.070 4.427 4.350 0.012 0.000 0.266 123 T C 1.192 175.844 174.700 -0.080 0.000 1.040 123 T CA 0.904 62.985 62.100 -0.032 0.000 1.141 123 T CB -0.260 68.599 68.868 -0.015 0.000 0.868 123 T HN 0.581 nan 8.240 nan 0.000 0.444 127 R N -0.175 120.339 120.500 0.024 0.000 2.096 127 R HA -0.095 4.252 4.340 0.012 0.000 0.235 127 R C 1.527 177.917 176.300 0.149 0.000 1.127 127 R CA 2.125 58.261 56.100 0.060 0.000 0.968 127 R CB -0.053 30.253 30.300 0.011 0.000 0.861 127 R HN 0.448 nan 8.270 nan 0.000 0.440 128 H N -2.262 116.799 119.070 -0.015 0.000 2.372 128 H HA -0.083 4.480 4.556 0.013 0.000 0.301 128 H C 1.575 176.846 175.328 -0.094 0.000 1.065 128 H CA 1.187 57.176 56.048 -0.097 0.000 1.364 128 H CB 0.068 29.709 29.762 -0.203 0.000 1.406 128 H HN 0.205 nan 8.280 nan 0.000 0.521 129 Y N 1.047 121.418 120.300 0.119 0.000 2.224 129 Y HA -0.199 4.358 4.550 0.012 0.000 0.289 129 Y C 2.454 178.362 175.900 0.013 0.000 1.146 129 Y CA 0.760 58.886 58.100 0.043 0.000 1.182 129 Y CB -0.407 38.073 38.460 0.034 0.000 0.983 129 Y HN 0.135 nan 8.280 nan 0.000 0.524 130 L N -0.853 120.483 121.223 0.189 0.000 1.955 130 L HA -0.299 4.049 4.340 0.012 0.000 0.213 130 L C 2.700 179.580 176.870 0.017 0.000 1.072 130 L CA 1.425 56.331 54.840 0.109 0.000 0.755 130 L CB -1.006 41.143 42.059 0.150 0.000 0.888 130 L HN 0.232 nan 8.230 nan 0.000 0.432 131 A N -0.808 122.040 122.820 0.047 0.000 1.986 131 A HA -0.284 4.044 4.320 0.012 0.000 0.220 131 A C 2.148 179.697 177.584 -0.058 0.000 1.171 131 A CA 1.877 53.915 52.037 0.002 0.000 0.640 131 A CB -0.524 18.491 19.000 0.024 0.000 0.811 131 A HN 0.573 nan 8.150 nan 0.000 0.451 132 Q N -1.317 118.459 119.800 -0.040 0.000 2.049 132 Q HA -0.100 4.248 4.340 0.012 0.000 0.198 132 Q C 2.120 178.068 176.000 -0.086 0.000 0.971 132 Q CA 1.234 57.002 55.803 -0.057 0.000 0.833 132 Q CB -0.354 28.367 28.738 -0.027 0.000 0.896 132 Q HN 0.583 nan 8.270 nan 0.000 0.434 133 L N 1.469 122.641 121.223 -0.086 0.000 1.990 133 L HA -0.305 4.042 4.340 0.012 0.000 0.213 133 L C 2.464 179.157 176.870 -0.295 0.000 1.072 133 L CA 2.204 56.952 54.840 -0.154 0.000 0.755 133 L CB -0.844 41.121 42.059 -0.157 0.000 0.889 133 L HN 0.281 nan 8.230 nan 0.000 0.432 134 Q N -0.987 118.533 119.800 -0.468 0.000 2.135 134 Q HA -0.174 4.173 4.340 0.012 0.000 0.204 134 Q C 2.045 177.904 176.000 -0.235 0.000 0.981 134 Q CA 1.855 57.331 55.803 -0.545 0.000 0.856 134 Q CB -0.595 27.841 28.738 -0.503 0.000 0.902 134 Q HN 0.634 nan 8.270 nan 0.000 0.425 135 G N 1.310 110.009 108.800 -0.169 0.000 2.446 135 G HA2 -0.326 3.642 3.960 0.012 0.000 0.217 135 G HA3 -0.326 3.642 3.960 0.012 0.000 0.217 135 G C 1.393 176.207 174.900 -0.144 0.000 1.168 135 G CA 1.052 46.078 45.100 -0.123 0.000 0.771 135 G HN 0.653 nan 8.290 nan 0.000 0.551 136 Q N -0.036 119.670 119.800 -0.157 0.000 2.297 136 Q HA 0.164 4.512 4.340 0.012 0.000 0.204 136 Q C 2.482 178.325 176.000 -0.262 0.000 0.962 136 Q CA 0.488 56.175 55.803 -0.194 0.000 0.879 136 Q CB -0.332 28.314 28.738 -0.153 0.000 0.947 136 Q HN 0.461 nan 8.270 nan 0.000 0.462 137 L N 0.883 122.000 121.223 -0.178 0.000 2.044 137 L HA -0.054 4.294 4.340 0.012 0.000 0.205 137 L C 2.628 179.425 176.870 -0.121 0.000 1.075 137 L CA 0.979 55.761 54.840 -0.097 0.000 0.747 137 L CB -0.619 41.448 42.059 0.012 0.000 0.903 137 L HN 0.275 nan 8.230 nan 0.000 0.435 138 A N -0.696 122.068 122.820 -0.093 0.000 2.076 138 A HA -0.214 4.113 4.320 0.012 0.000 0.220 138 A C 1.904 179.415 177.584 -0.122 0.000 1.160 138 A CA 1.407 53.407 52.037 -0.061 0.000 0.653 138 A CB -0.308 18.667 19.000 -0.041 0.000 0.801 138 A HN 0.560 nan 8.150 nan 0.000 0.455 139 Q N -1.224 118.449 119.800 -0.212 0.000 2.198 139 Q HA 0.250 4.598 4.340 0.012 0.000 0.209 139 Q C 0.036 175.787 176.000 -0.415 0.000 0.848 139 Q CA 0.197 55.855 55.803 -0.241 0.000 0.974 139 Q CB 0.532 29.151 28.738 -0.198 0.000 1.115 139 Q HN 0.440 nan 8.270 nan 0.000 0.494 140 S N 1.351 116.640 115.700 -0.685 0.000 3.533 140 S HA -0.171 4.306 4.470 0.012 0.000 0.347 140 S C -0.191 173.474 174.600 -1.558 0.000 1.101 140 S CA 0.740 58.052 58.200 -1.480 0.000 1.009 140 S CB -0.946 61.880 63.200 -0.623 0.000 0.916 140 S HN 0.506 nan 8.310 nan 0.000 0.496 141 E N -0.203 119.403 120.200 -0.990 0.000 1.964 141 E HA 0.130 4.487 4.350 0.012 0.000 0.264 141 E C 0.543 176.888 176.600 -0.425 0.000 1.120 141 E CA -0.328 55.719 56.400 -0.588 0.000 1.061 141 E CB 0.068 29.578 29.700 -0.316 0.000 1.190 141 E HN 0.700 nan 8.360 nan 0.000 0.459 142 W N 1.790 123.076 121.300 -0.022 0.000 2.518 142 W HA -0.069 4.598 4.660 0.012 0.000 0.273 142 W C 1.784 178.290 176.519 -0.020 0.000 1.247 142 W CA -0.448 56.886 57.345 -0.019 0.000 1.288 142 W CB 0.035 29.485 29.460 -0.016 0.000 1.107 142 W HN 0.411 nan 8.180 nan 0.000 0.586 143 L N 1.018 122.318 121.223 0.128 0.000 2.005 143 L HA -0.159 4.188 4.340 0.012 0.000 0.207 143 L C 2.479 179.361 176.870 0.020 0.000 1.072 143 L CA 2.311 57.190 54.840 0.065 0.000 0.744 143 L CB -1.475 40.603 42.059 0.032 0.000 0.895 143 L HN 0.112 nan 8.230 nan 0.000 0.433 144 A N -0.171 122.634 122.820 -0.024 0.000 1.883 144 A HA -0.237 4.090 4.320 0.012 0.000 0.217 144 A C 2.465 180.038 177.584 -0.019 0.000 1.186 144 A CA 2.216 54.230 52.037 -0.039 0.000 0.624 144 A CB -0.902 18.053 19.000 -0.074 0.000 0.822 144 A HN 0.543 nan 8.150 nan 0.000 0.444 145 A N -0.300 122.518 122.820 -0.004 0.000 1.908 145 A HA 0.089 4.416 4.320 0.012 0.000 0.218 145 A C 2.517 180.135 177.584 0.057 0.000 1.181 145 A CA 2.418 54.475 52.037 0.034 0.000 0.627 145 A CB -1.058 18.008 19.000 0.110 0.000 0.818 145 A HN 1.167 nan 8.150 nan 0.000 0.445 146 A N -0.145 122.722 122.820 0.078 0.000 1.930 146 A HA -0.159 4.168 4.320 0.012 0.000 0.217 146 A C 1.846 179.435 177.584 0.007 0.000 1.175 146 A CA 2.079 54.150 52.037 0.057 0.000 0.627 146 A CB -0.621 18.420 19.000 0.068 0.000 0.815 146 A HN 0.560 nan 8.150 nan 0.000 0.443 147 D N -0.874 119.515 120.400 -0.018 0.000 2.123 147 D HA -0.190 4.457 4.640 0.012 0.000 0.196 147 D C 1.947 178.172 176.300 -0.126 0.000 0.992 147 D CA 1.629 55.583 54.000 -0.076 0.000 0.833 147 D CB -0.183 40.571 40.800 -0.076 0.000 0.954 147 D HN 0.293 nan 8.370 nan 0.000 0.455 148 Q N 0.098 119.855 119.800 -0.071 0.000 2.061 148 Q HA -0.069 4.279 4.340 0.012 0.000 0.204 148 Q C 2.379 178.326 176.000 -0.090 0.000 0.984 148 Q CA 1.123 56.885 55.803 -0.068 0.000 0.846 148 Q CB -0.399 28.343 28.738 0.007 0.000 0.902 148 Q HN 0.485 nan 8.270 nan 0.000 0.421 149 I N -0.072 120.483 120.570 -0.027 0.000 2.179 149 I HA -0.336 3.841 4.170 0.012 0.000 0.242 149 I C 2.207 178.327 176.117 0.005 0.000 1.088 149 I CA 1.223 62.530 61.300 0.012 0.000 1.357 149 I CB -0.312 37.717 38.000 0.048 0.000 1.051 149 I HN 0.206 nan 8.210 nan 0.000 0.409 150 R N 1.159 121.650 120.500 -0.014 0.000 2.115 150 R HA -0.237 4.110 4.340 0.012 0.000 0.239 150 R C 2.315 178.653 176.300 0.064 0.000 1.133 150 R CA 1.754 57.873 56.100 0.032 0.000 0.935 150 R CB -0.540 29.741 30.300 -0.033 0.000 0.853 150 R HN 0.404 nan 8.270 nan 0.000 0.433 151 K N 0.671 120.932 120.400 -0.231 0.000 2.025 151 K HA -0.079 4.249 4.320 0.012 0.000 0.207 151 K C 2.255 178.801 176.600 -0.090 0.000 1.049 151 K CA 1.109 57.139 56.287 -0.427 0.000 0.933 151 K CB -0.223 31.532 32.500 -1.242 0.000 0.714 151 K HN 0.106 nan 8.250 nan 0.000 0.438 152 L N 1.360 122.498 121.223 -0.141 0.000 2.079 152 L HA -0.223 4.124 4.340 0.012 0.000 0.210 152 L C 2.331 179.261 176.870 0.099 0.000 1.081 152 L CA 1.356 56.197 54.840 0.003 0.000 0.752 152 L CB -0.282 41.795 42.059 0.030 0.000 0.896 152 L HN 0.157 nan 8.230 nan 0.000 0.433 153 K N -0.660 119.811 120.400 0.119 0.000 2.103 153 K HA -0.185 4.142 4.320 0.012 0.000 0.207 153 K C 2.013 178.674 176.600 0.101 0.000 1.048 153 K CA 1.523 57.870 56.287 0.101 0.000 0.930 153 K CB -0.191 32.359 32.500 0.084 0.000 0.716 153 K HN 0.122 nan 8.250 nan 0.000 0.444 154 F N 1.034 121.020 119.950 0.059 0.000 2.084 154 F HA -0.217 4.318 4.527 0.013 0.000 0.296 154 F C 2.148 177.992 175.800 0.073 0.000 1.111 154 F CA 0.811 58.864 58.000 0.089 0.000 1.224 154 F CB -0.129 38.986 39.000 0.193 0.000 0.991 154 F HN -0.053 nan 8.300 nan 0.000 0.471 155 I N 0.217 120.962 120.570 0.291 0.000 2.264 155 I HA -0.304 3.874 4.170 0.012 0.000 0.248 155 I C 2.639 178.835 176.117 0.132 0.000 1.111 155 I CA 1.480 62.898 61.300 0.196 0.000 1.382 155 I CB -2.078 36.031 38.000 0.181 0.000 1.060 155 I HN 0.102 nan 8.210 nan 0.000 0.418 156 A N 1.458 124.341 122.820 0.105 0.000 1.865 156 A HA -0.231 4.096 4.320 0.012 0.000 0.217 156 A C 2.414 180.022 177.584 0.040 0.000 1.191 156 A CA 1.839 53.914 52.037 0.064 0.000 0.623 156 A CB -0.586 18.442 19.000 0.048 0.000 0.826 156 A HN 0.368 nan 8.150 nan 0.000 0.444 157 K N -0.893 119.515 120.400 0.014 0.000 2.032 157 K HA -0.139 4.188 4.320 0.012 0.000 0.209 157 K C 1.947 178.561 176.600 0.023 0.000 1.048 157 K CA 1.400 57.680 56.287 -0.011 0.000 0.927 157 K CB -0.464 31.989 32.500 -0.077 0.000 0.712 157 K HN 0.369 nan 8.250 nan 0.000 0.441 158 L N 2.088 123.347 121.223 0.061 0.000 1.990 158 L HA -0.260 4.088 4.340 0.012 0.000 0.213 158 L C 2.219 179.155 176.870 0.110 0.000 1.072 158 L CA 1.932 56.833 54.840 0.102 0.000 0.755 158 L CB -0.494 41.656 42.059 0.151 0.000 0.889 158 L HN -0.032 nan 8.230 nan 0.000 0.432 159 K N -0.113 120.349 120.400 0.103 0.000 2.160 159 K HA -0.248 4.079 4.320 0.012 0.000 0.206 159 K C 1.984 178.622 176.600 0.063 0.000 1.047 159 K CA 1.849 58.190 56.287 0.091 0.000 0.930 159 K CB -0.589 31.956 32.500 0.075 0.000 0.720 159 K HN 0.488 nan 8.250 nan 0.000 0.450 160 N N 0.273 118.999 118.700 0.043 0.000 2.142 160 N HA -0.128 4.620 4.740 0.012 0.000 0.186 160 N C 1.525 177.047 175.510 0.020 0.000 1.023 160 N CA 1.159 54.223 53.050 0.023 0.000 0.852 160 N CB -0.084 38.408 38.487 0.007 0.000 0.998 160 N HN 0.179 nan 8.380 nan 0.000 0.424 161 E N 0.319 120.533 120.200 0.022 0.000 2.038 161 E HA -0.158 4.200 4.350 0.012 0.000 0.195 161 E C 2.102 178.704 176.600 0.002 0.000 1.000 161 E CA 1.171 57.574 56.400 0.006 0.000 0.803 161 E CB -0.838 28.864 29.700 0.003 0.000 0.750 161 E HN 0.340 nan 8.360 nan 0.000 0.448 162 V N 1.168 121.103 119.914 0.034 0.000 2.380 162 V HA -0.218 3.909 4.120 0.012 0.000 0.251 162 V C 1.784 177.892 176.094 0.023 0.000 1.063 162 V CA 2.128 64.448 62.300 0.034 0.000 1.055 162 V CB -0.306 31.596 31.823 0.132 0.000 0.657 162 V HN 0.112 nan 8.190 nan 0.000 0.455 163 E N -0.020 120.196 120.200 0.028 0.000 2.347 163 E HA -0.106 4.252 4.350 0.012 0.000 0.196 163 E C 2.331 178.935 176.600 0.006 0.000 1.008 163 E CA 0.775 57.187 56.400 0.019 0.000 0.852 163 E CB -0.276 29.437 29.700 0.021 0.000 0.783 163 E HN 0.666 nan 8.360 nan 0.000 0.505 164 R N 0.301 120.800 120.500 -0.001 0.000 2.073 164 R HA -0.036 4.311 4.340 0.012 0.000 0.229 164 R C 2.349 178.641 176.300 -0.014 0.000 1.120 164 R CA 0.904 56.999 56.100 -0.009 0.000 0.967 164 R CB -0.118 30.173 30.300 -0.014 0.000 0.862 164 R HN 0.022 nan 8.270 nan 0.000 0.436 165 V N 1.002 120.903 119.914 -0.022 0.000 2.515 165 V HA -0.190 3.938 4.120 0.012 0.000 0.250 165 V C 2.217 178.300 176.094 -0.019 0.000 1.058 165 V CA 1.575 63.857 62.300 -0.031 0.000 1.064 165 V CB -0.454 31.335 31.823 -0.057 0.000 0.675 165 V HN 0.392 nan 8.190 nan 0.000 0.461 166 E N 0.229 120.424 120.200 -0.008 0.000 2.110 166 E HA -0.266 4.091 4.350 0.012 0.000 0.193 166 E C 1.699 178.299 176.600 -0.001 0.000 0.988 166 E CA 1.389 57.789 56.400 0.000 0.000 0.804 166 E CB -0.028 29.678 29.700 0.010 0.000 0.745 166 E HN 0.550 nan 8.360 nan 0.000 0.458 167 D N 0.073 120.471 120.400 -0.003 0.000 2.264 167 D HA -0.098 4.549 4.640 0.012 0.000 0.208 167 D C 1.627 177.923 176.300 -0.006 0.000 0.966 167 D CA 0.761 54.759 54.000 -0.003 0.000 0.864 167 D CB 0.087 40.886 40.800 -0.003 0.000 0.933 167 D HN 0.278 nan 8.370 nan 0.000 0.499 168 Q N -0.685 119.109 119.800 -0.010 0.000 2.302 168 Q HA 0.137 4.485 4.340 0.012 0.000 0.202 168 Q C 2.095 178.088 176.000 -0.011 0.000 0.936 168 Q CA 0.185 55.980 55.803 -0.012 0.000 0.886 168 Q CB 0.545 29.272 28.738 -0.017 0.000 0.986 168 Q HN 0.280 nan 8.270 nan 0.000 0.487 169 L N 0.240 121.456 121.223 -0.010 0.000 2.127 169 L HA 0.008 4.355 4.340 0.012 0.000 0.203 169 L C 1.232 178.099 176.870 -0.004 0.000 1.080 169 L CA 0.277 55.112 54.840 -0.008 0.000 0.768 169 L CB -0.119 41.935 42.059 -0.008 0.000 0.924 169 L HN 0.203 nan 8.230 nan 0.000 0.444 170 L N 0.000 121.222 121.223 -0.002 0.000 2.949 170 L HA 0.000 4.347 4.340 0.012 0.000 0.249 170 L CA 0.000 54.840 54.840 0.000 0.000 0.813 170 L CB 0.000 42.060 42.059 0.002 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502