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 3g8l_1_B DATA FIRST_RESID 105 DATA SEQUENCE IECRPGNDLL ESLHKEQNRW YSETKTFSDS SQHTGRGFEK YWFcYGIKcY DATA SEQUENCE YFVMDRKTWS GcKQTcQISS LSLLKIDNED ELKFLKLLVP SDSYWIGLSY DATA SEQUENCE DNKKKDWAWI NNGPSKLALN TMKYNIRDGG cMLLSKTRLD NDNcDKSFIc DATA SEQUENCE IcGKRLDKFP H 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 105 I HA 0.000 nan 4.170 nan 0.000 0.288 105 I C 0.000 176.120 176.117 0.004 0.000 1.063 105 I CA 0.000 61.303 61.300 0.006 0.000 1.566 105 I CB 0.000 38.004 38.000 0.007 0.000 1.214 106 E N 3.675 123.877 120.200 0.004 0.000 2.321 106 E HA 0.253 4.604 4.350 0.001 0.000 0.189 106 E C 0.323 176.925 176.600 0.003 0.000 1.125 106 E CA -0.080 56.322 56.400 0.003 0.000 1.005 106 E CB -0.007 29.695 29.700 0.003 0.000 1.140 106 E HN 0.731 nan 8.360 nan 0.000 0.457 107 C N 0.237 119.540 119.300 0.004 0.000 4.233 107 C HA -0.257 4.204 4.460 0.001 0.000 0.292 107 C C 2.086 177.080 174.990 0.006 0.000 1.469 107 C CA 0.876 59.897 59.018 0.005 0.000 2.013 107 C CB -2.008 25.734 27.740 0.003 0.000 1.282 107 C HN 0.625 nan 8.230 nan 0.000 0.796 108 R N 1.171 121.675 120.500 0.007 0.000 2.187 108 R HA -0.121 4.220 4.340 0.001 0.000 0.215 108 R C -0.216 176.090 176.300 0.010 0.000 1.106 108 R CA 2.199 58.303 56.100 0.007 0.000 0.869 108 R CB -1.104 29.201 30.300 0.007 0.000 0.789 108 R HN 0.311 nan 8.270 nan 0.000 0.447 109 P HA -0.290 nan 4.420 nan 0.000 0.225 109 P C 1.042 178.355 177.300 0.022 0.000 0.810 109 P CA 2.406 65.518 63.100 0.019 0.000 1.060 109 P CB -0.719 30.993 31.700 0.020 0.000 0.728 110 G N -0.919 107.893 108.800 0.021 0.000 2.484 110 G HA2 -0.246 3.714 3.960 0.001 0.000 0.215 110 G HA3 -0.246 3.714 3.960 0.001 0.000 0.215 110 G C 1.078 175.982 174.900 0.007 0.000 1.219 110 G CA 1.027 46.138 45.100 0.018 0.000 0.791 110 G HN 0.399 nan 8.290 nan 0.000 0.550 111 N N 0.798 119.500 118.700 0.004 0.000 2.575 111 N HA -0.028 4.713 4.740 0.001 0.000 0.192 111 N C 1.109 176.623 175.510 0.007 0.000 1.200 111 N CA 0.888 53.940 53.050 0.004 0.000 0.897 111 N CB 0.228 38.717 38.487 0.003 0.000 0.990 111 N HN 0.473 nan 8.380 nan 0.000 0.449 112 D N 0.828 121.232 120.400 0.006 0.000 2.725 112 D HA 0.045 4.685 4.640 0.001 0.000 0.269 112 D C 1.933 178.232 176.300 -0.001 0.000 1.018 112 D CA -0.242 53.762 54.000 0.005 0.000 0.956 112 D CB 0.033 40.837 40.800 0.007 0.000 1.141 112 D HN -0.060 nan 8.370 nan 0.000 0.478 113 L N 0.768 121.991 121.223 0.000 0.000 2.089 113 L HA -0.183 4.157 4.340 0.001 0.000 0.213 113 L C 1.623 178.460 176.870 -0.054 0.000 1.079 113 L CA 0.946 55.783 54.840 -0.005 0.000 0.758 113 L CB -0.397 41.679 42.059 0.028 0.000 0.891 113 L HN 0.253 nan 8.230 nan 0.000 0.433 114 L N 0.278 121.458 121.223 -0.072 0.000 2.085 114 L HA -0.339 4.002 4.340 0.001 0.000 0.247 114 L C 2.464 179.227 176.870 -0.179 0.000 1.096 114 L CA 2.274 57.011 54.840 -0.172 0.000 0.845 114 L CB -1.659 40.404 42.059 0.006 0.000 0.930 114 L HN 0.299 nan 8.230 nan 0.000 0.436 115 E N 0.100 120.332 120.200 0.054 0.000 2.312 115 E HA -0.240 4.110 4.350 0.001 0.000 0.209 115 E C 2.076 178.672 176.600 -0.007 0.000 1.047 115 E CA 1.770 58.236 56.400 0.111 0.000 0.840 115 E CB -0.393 29.340 29.700 0.055 0.000 0.738 115 E HN 0.718 nan 8.360 nan 0.000 0.478 116 S N 0.157 115.816 115.700 -0.069 0.000 2.325 116 S HA -0.113 4.357 4.470 0.001 0.000 0.213 116 S C 1.838 176.327 174.600 -0.185 0.000 1.031 116 S CA 0.636 58.777 58.200 -0.099 0.000 0.984 116 S CB -0.598 62.566 63.200 -0.060 0.000 0.939 116 S HN 0.102 nan 8.310 nan 0.000 0.438 117 L N 2.284 123.380 121.223 -0.212 0.000 2.256 117 L HA -0.225 4.116 4.340 0.001 0.000 0.218 117 L C 2.286 178.918 176.870 -0.397 0.000 1.089 117 L CA 1.755 56.409 54.840 -0.310 0.000 0.777 117 L CB -1.758 40.126 42.059 -0.291 0.000 0.890 117 L HN 0.542 nan 8.230 nan 0.000 0.439 118 H N -1.909 117.048 119.070 -0.188 0.000 2.287 118 H HA -0.031 4.526 4.556 0.001 0.000 0.309 118 H C 2.074 177.241 175.328 -0.268 0.000 1.059 118 H CA 0.587 56.514 56.048 -0.201 0.000 1.357 118 H CB 0.111 29.795 29.762 -0.131 0.000 1.409 118 H HN -0.007 nan 8.280 nan 0.000 0.515 119 K N 1.070 121.415 120.400 -0.091 0.000 2.107 119 K HA -0.184 4.136 4.320 0.001 0.000 0.211 119 K C 1.925 178.326 176.600 -0.332 0.000 1.049 119 K CA 1.235 57.424 56.287 -0.163 0.000 0.927 119 K CB -0.314 32.112 32.500 -0.123 0.000 0.714 119 K HN 0.405 nan 8.250 nan 0.000 0.452 120 E N 0.645 120.547 120.200 -0.498 0.000 2.007 120 E HA -0.203 4.148 4.350 0.001 0.000 0.194 120 E C 2.008 177.882 176.600 -1.210 0.000 0.999 120 E CA 1.545 57.416 56.400 -0.882 0.000 0.811 120 E CB -0.236 28.875 29.700 -0.982 0.000 0.762 120 E HN 0.465 nan 8.360 nan 0.000 0.450 121 Q N 1.335 120.449 119.800 -1.143 0.000 2.297 121 Q HA -0.144 4.197 4.340 0.001 0.000 0.208 121 Q C 1.395 177.166 176.000 -0.380 0.000 0.981 121 Q CA 1.684 56.927 55.803 -0.933 0.000 0.876 121 Q CB -0.672 27.764 28.738 -0.504 0.000 0.921 121 Q HN 0.104 nan 8.270 nan 0.000 0.446 122 N N 0.560 119.072 118.700 -0.314 0.000 2.272 122 N HA -0.146 4.594 4.740 0.001 0.000 0.185 122 N C 1.129 176.599 175.510 -0.065 0.000 1.014 122 N CA 1.705 54.670 53.050 -0.142 0.000 0.870 122 N CB -0.031 38.388 38.487 -0.115 0.000 0.975 122 N HN 0.626 nan 8.380 nan 0.000 0.433 123 R N -1.575 118.805 120.500 -0.199 0.000 2.223 123 R HA 0.127 4.468 4.340 0.001 0.000 0.198 123 R C 1.204 177.543 176.300 0.066 0.000 0.984 123 R CA 0.173 56.228 56.100 -0.074 0.000 1.018 123 R CB -0.309 29.942 30.300 -0.082 0.000 0.945 123 R HN 0.165 nan 8.270 nan 0.000 0.479 124 W N 1.153 122.443 121.300 -0.018 0.000 2.335 124 W HA -0.159 4.501 4.660 0.001 0.000 0.311 124 W C 1.996 178.527 176.519 0.021 0.000 1.213 124 W CA 0.104 57.432 57.345 -0.029 0.000 1.274 124 W CB -1.369 28.094 29.460 0.006 0.000 1.148 124 W HN 0.024 nan 8.180 nan 0.000 0.498 125 Y N 1.911 122.282 120.300 0.118 0.000 1.940 125 Y HA -0.387 4.164 4.550 0.001 0.000 0.250 125 Y C 2.699 178.539 175.900 -0.099 0.000 1.132 125 Y CA 2.593 60.586 58.100 -0.178 0.000 1.079 125 Y CB -1.106 37.134 38.460 -0.367 0.000 0.940 125 Y HN -0.174 nan 8.280 nan 0.000 0.490 126 S N -0.065 115.436 115.700 -0.333 0.000 2.428 126 S HA -0.297 4.174 4.470 0.001 0.000 0.240 126 S C 1.752 176.228 174.600 -0.207 0.000 1.036 126 S CA 1.853 59.851 58.200 -0.337 0.000 1.009 126 S CB -0.425 62.699 63.200 -0.127 0.000 0.803 126 S HN 0.598 nan 8.310 nan 0.000 0.486 127 E N -0.374 119.763 120.200 -0.106 0.000 2.400 127 E HA 0.009 4.360 4.350 0.001 0.000 0.195 127 E C 1.819 178.375 176.600 -0.073 0.000 1.012 127 E CA 1.095 57.459 56.400 -0.059 0.000 0.875 127 E CB 0.329 30.020 29.700 -0.015 0.000 0.859 127 E HN 0.730 nan 8.360 nan 0.000 0.498 128 T N -1.888 112.603 114.554 -0.104 0.000 2.969 128 T HA 0.077 4.428 4.350 0.001 0.000 0.258 128 T C 0.587 175.347 174.700 0.101 0.000 0.962 128 T CA -0.581 61.461 62.100 -0.096 0.000 0.903 128 T CB -0.165 68.336 68.868 -0.612 0.000 1.177 128 T HN -0.020 nan 8.240 nan 0.000 0.511 129 K N 2.731 123.124 120.400 -0.012 0.000 2.561 129 K HA 0.326 4.647 4.320 0.001 0.000 0.280 129 K C -0.171 176.479 176.600 0.083 0.000 0.975 129 K CA 0.386 56.673 56.287 0.000 0.000 1.024 129 K CB -0.091 32.159 32.500 -0.417 0.000 0.883 129 K HN 0.356 nan 8.250 nan 0.000 0.496 130 T N 0.117 114.768 114.554 0.162 0.000 2.893 130 T HA 0.328 4.678 4.350 0.001 0.000 0.337 130 T C -1.639 173.157 174.700 0.160 0.000 1.587 130 T CA -1.065 61.126 62.100 0.153 0.000 1.066 130 T CB 0.637 69.606 68.868 0.168 0.000 1.414 130 T HN 0.539 nan 8.240 nan 0.000 0.488 131 F N 3.470 123.397 119.950 -0.039 0.000 2.361 131 F HA 0.712 5.240 4.527 0.001 0.000 0.364 131 F C 0.098 175.794 175.800 -0.172 0.000 1.117 131 F CA -0.039 57.899 58.000 -0.104 0.000 1.071 131 F CB 1.038 40.010 39.000 -0.047 0.000 1.188 131 F HN 0.998 nan 8.300 nan 0.000 0.464 132 S N 4.574 119.844 115.700 -0.716 0.000 2.632 132 S HA 0.421 4.892 4.470 0.001 0.000 0.289 132 S C -0.856 173.339 174.600 -0.675 0.000 1.115 132 S CA -1.064 56.802 58.200 -0.557 0.000 0.889 132 S CB 1.554 64.517 63.200 -0.395 0.000 1.116 132 S HN 0.648 nan 8.310 nan 0.000 0.486 133 D N 1.205 121.430 120.400 -0.291 0.000 2.362 133 D HA 0.184 4.824 4.640 0.001 0.000 0.238 133 D C 0.292 176.633 176.300 0.069 0.000 1.212 133 D CA 0.423 54.350 54.000 -0.123 0.000 0.902 133 D CB 0.976 41.804 40.800 0.048 0.000 1.180 133 D HN 0.582 nan 8.370 nan 0.000 0.445 134 S N -0.171 115.653 115.700 0.207 0.000 2.563 134 S HA -0.022 4.449 4.470 0.001 0.000 0.269 134 S C 1.630 176.291 174.600 0.102 0.000 1.364 134 S CA -0.086 58.274 58.200 0.267 0.000 1.010 134 S CB 0.787 64.048 63.200 0.102 0.000 0.877 134 S HN 0.529 nan 8.310 nan 0.000 0.549 135 S N 1.422 117.127 115.700 0.009 0.000 2.329 135 S HA -0.125 4.346 4.470 0.001 0.000 0.215 135 S C 1.367 175.772 174.600 -0.324 0.000 1.031 135 S CA 0.558 58.672 58.200 -0.143 0.000 0.985 135 S CB -0.476 62.645 63.200 -0.131 0.000 0.917 135 S HN 0.808 nan 8.310 nan 0.000 0.441 136 Q N 2.003 121.689 119.800 -0.189 0.000 2.380 136 Q HA 0.010 4.350 4.340 0.001 0.000 0.254 136 Q C -0.754 175.244 176.000 -0.004 0.000 0.927 136 Q CA 0.228 55.952 55.803 -0.130 0.000 0.950 136 Q CB -1.856 26.844 28.738 -0.064 0.000 1.206 136 Q HN 0.632 nan 8.270 nan 0.000 0.414 137 H N -0.228 118.845 119.070 0.006 0.000 2.770 137 H HA -0.132 4.424 4.556 0.001 0.000 0.309 137 H C 0.286 175.618 175.328 0.007 0.000 1.206 137 H CA 1.358 57.410 56.048 0.007 0.000 1.147 137 H CB -2.204 27.558 29.762 0.001 0.000 1.422 137 H HN 0.652 nan 8.280 nan 0.000 0.420 138 T N -4.861 109.762 114.554 0.114 0.000 3.060 138 T HA 0.369 4.720 4.350 0.001 0.000 0.249 138 T C 1.949 176.685 174.700 0.060 0.000 1.079 138 T CA 0.927 63.070 62.100 0.070 0.000 1.013 138 T CB 0.795 69.692 68.868 0.049 0.000 0.975 138 T HN 0.802 nan 8.240 nan 0.000 0.518 139 G N 2.647 111.486 108.800 0.064 0.000 2.299 139 G HA2 -0.289 3.671 3.960 0.001 0.000 0.237 139 G HA3 -0.289 3.671 3.960 0.001 0.000 0.237 139 G C 0.273 175.197 174.900 0.039 0.000 1.027 139 G CA -0.241 44.886 45.100 0.045 0.000 0.619 139 G HN 0.825 nan 8.290 nan 0.000 0.513 140 R N 1.398 121.926 120.500 0.047 0.000 2.351 140 R HA 0.526 4.867 4.340 0.001 0.000 0.318 140 R C 0.992 177.272 176.300 -0.034 0.000 1.055 140 R CA -0.013 56.115 56.100 0.047 0.000 0.968 140 R CB 0.424 30.769 30.300 0.076 0.000 0.974 140 R HN 0.523 nan 8.270 nan 0.000 0.439 141 G N 3.110 111.758 108.800 -0.254 0.000 2.484 141 G HA2 0.273 4.234 3.960 0.001 0.000 0.235 141 G HA3 0.273 4.234 3.960 0.001 0.000 0.235 141 G C -0.510 174.125 174.900 -0.441 0.000 1.282 141 G CA -0.521 44.028 45.100 -0.918 0.000 0.857 141 G HN 0.646 nan 8.290 nan 0.000 0.571 142 F N -0.927 118.730 119.950 -0.489 0.000 2.578 142 F HA 0.667 5.194 4.527 0.001 0.000 0.311 142 F C -0.397 175.398 175.800 -0.009 0.000 1.094 142 F CA -1.717 56.218 58.000 -0.108 0.000 0.923 142 F CB 1.352 40.336 39.000 -0.025 0.000 1.230 142 F HN 0.378 nan 8.300 nan 0.000 0.450 143 E N 2.661 122.996 120.200 0.225 0.000 2.413 143 E HA 0.341 4.691 4.350 0.001 0.000 0.263 143 E C -0.796 176.039 176.600 0.392 0.000 1.015 143 E CA -0.000 56.575 56.400 0.291 0.000 0.916 143 E CB 0.551 30.473 29.700 0.370 0.000 0.947 143 E HN 0.712 nan 8.360 nan 0.000 0.440 144 K N 1.049 121.686 120.400 0.395 0.000 2.597 144 K HA 0.601 4.922 4.320 0.001 0.000 0.282 144 K C -1.447 175.601 176.600 0.747 0.000 0.975 144 K CA -1.120 55.520 56.287 0.588 0.000 0.867 144 K CB 1.381 34.178 32.500 0.495 0.000 1.465 144 K HN 0.579 nan 8.250 nan 0.000 0.417 145 Y N -1.294 119.427 120.300 0.701 0.000 2.750 145 Y HA 0.766 5.316 4.550 0.001 0.000 0.335 145 Y C -2.033 174.334 175.900 0.778 0.000 1.252 145 Y CA -1.001 57.472 58.100 0.621 0.000 1.064 145 Y CB 1.471 40.180 38.460 0.415 0.000 1.321 145 Y HN 0.910 nan 8.280 nan 0.000 0.451 146 W N 1.171 122.489 121.300 0.030 0.000 2.895 146 W HA 0.725 5.386 4.660 0.001 0.000 0.377 146 W C -2.587 174.009 176.519 0.129 0.000 1.191 146 W CA -1.498 55.744 57.345 -0.172 0.000 1.179 146 W CB 1.224 30.323 29.460 -0.603 0.000 1.469 146 W HN 1.246 nan 8.180 nan 0.000 0.577 147 F N -0.679 119.450 119.950 0.298 0.000 2.866 147 F HA 0.545 5.073 4.527 0.001 0.000 0.327 147 F C -1.895 173.987 175.800 0.138 0.000 1.139 147 F CA -1.678 56.304 58.000 -0.029 0.000 0.920 147 F CB -0.566 38.395 39.000 -0.066 0.000 1.288 147 F HN 0.552 nan 8.300 nan 0.000 0.449 148 c N 1.709 120.528 118.600 0.365 0.000 2.505 148 c HA 0.882 5.453 4.570 0.001 0.000 0.358 148 c C -1.265 173.058 174.090 0.389 0.000 1.226 148 c CA -0.802 55.701 56.329 0.290 0.000 1.900 148 c CB 1.428 43.968 42.510 0.050 0.000 2.306 148 c HN 0.914 nan 8.230 nan 0.000 0.512 149 Y N 0.160 120.580 120.300 0.201 0.000 2.282 149 Y HA 0.502 5.052 4.550 0.001 0.000 0.317 149 Y C 0.313 176.268 175.900 0.091 0.000 1.236 149 Y CA 1.136 59.343 58.100 0.178 0.000 1.134 149 Y CB 0.712 39.415 38.460 0.405 0.000 1.267 149 Y HN 1.314 nan 8.280 nan 0.000 0.410 150 G N 4.046 112.611 108.800 -0.392 0.000 2.509 150 G HA2 -0.320 3.641 3.960 0.001 0.000 0.259 150 G HA3 -0.320 3.641 3.960 0.001 0.000 0.259 150 G C 0.362 175.187 174.900 -0.126 0.000 1.169 150 G CA 0.243 45.208 45.100 -0.225 0.000 0.953 150 G HN 1.386 nan 8.290 nan 0.000 0.563 151 I N -1.020 119.500 120.570 -0.083 0.000 3.864 151 I HA 0.602 4.772 4.170 0.001 0.000 0.326 151 I C 0.370 176.404 176.117 -0.138 0.000 1.444 151 I CA 0.048 61.284 61.300 -0.106 0.000 1.195 151 I CB -0.223 37.722 38.000 -0.091 0.000 1.124 151 I HN 0.257 nan 8.210 nan 0.000 0.407 152 K N 0.658 120.967 120.400 -0.151 0.000 2.464 152 K HA 0.668 4.989 4.320 0.001 0.000 0.253 152 K C -1.225 175.114 176.600 -0.435 0.000 0.933 152 K CA -0.653 55.436 56.287 -0.330 0.000 0.801 152 K CB 2.657 34.911 32.500 -0.410 0.000 1.271 152 K HN 0.185 nan 8.250 nan 0.000 0.430 153 c N 1.162 119.457 118.600 -0.508 0.000 2.486 153 c HA 0.616 5.187 4.570 0.001 0.000 0.348 153 c C -0.879 172.745 174.090 -0.777 0.000 1.203 153 c CA -0.970 55.077 56.329 -0.470 0.000 1.911 153 c CB 0.013 42.372 42.510 -0.252 0.000 2.340 153 c HN 0.716 nan 8.230 nan 0.000 0.511 154 Y N -0.649 119.494 120.300 -0.260 0.000 2.421 154 Y HA 0.514 5.065 4.550 0.001 0.000 0.339 154 Y C -0.607 175.116 175.900 -0.295 0.000 0.996 154 Y CA -0.491 57.375 58.100 -0.391 0.000 1.046 154 Y CB 1.265 39.343 38.460 -0.637 0.000 1.226 154 Y HN 0.698 nan 8.280 nan 0.000 0.445 155 Y N 3.118 123.305 120.300 -0.188 0.000 2.391 155 Y HA 0.606 5.156 4.550 0.001 0.000 0.341 155 Y C -1.551 174.279 175.900 -0.116 0.000 0.965 155 Y CA -1.201 56.903 58.100 0.007 0.000 1.067 155 Y CB 1.164 39.608 38.460 -0.028 0.000 1.199 155 Y HN 0.503 nan 8.280 nan 0.000 0.450 156 F N 4.027 124.153 119.950 0.293 0.000 2.482 156 F HA 0.464 4.992 4.527 0.001 0.000 0.331 156 F C -0.582 175.415 175.800 0.329 0.000 1.115 156 F CA -1.210 56.917 58.000 0.211 0.000 0.955 156 F CB 1.590 40.668 39.000 0.129 0.000 1.136 156 F HN 0.048 nan 8.300 nan 0.000 0.452 157 V N 5.290 125.440 119.914 0.392 0.000 2.304 157 V HA 0.079 4.199 4.120 0.001 0.000 0.262 157 V C 0.874 177.197 176.094 0.381 0.000 1.061 157 V CA -0.531 61.970 62.300 0.335 0.000 0.872 157 V CB 0.755 32.620 31.823 0.071 0.000 1.077 157 V HN 0.678 nan 8.190 nan 0.000 0.480 158 M N 1.889 121.781 119.600 0.488 0.000 2.800 158 M HA 0.033 4.514 4.480 0.001 0.000 0.235 158 M C 0.532 177.018 176.300 0.310 0.000 1.057 158 M CA 0.517 56.060 55.300 0.405 0.000 1.066 158 M CB -1.467 31.385 32.600 0.420 0.000 1.558 158 M HN 0.674 nan 8.290 nan 0.000 0.551 159 D N 1.087 121.641 120.400 0.256 0.000 2.467 159 D HA 0.193 4.833 4.640 0.001 0.000 0.220 159 D C -0.216 176.155 176.300 0.119 0.000 1.103 159 D CA -0.344 53.766 54.000 0.184 0.000 0.886 159 D CB 0.564 41.448 40.800 0.140 0.000 1.025 159 D HN 0.059 nan 8.370 nan 0.000 0.514 160 R N 3.472 124.045 120.500 0.123 0.000 2.485 160 R HA 0.090 4.431 4.340 0.001 0.000 0.304 160 R C 0.284 176.643 176.300 0.100 0.000 0.934 160 R CA 0.699 56.859 56.100 0.100 0.000 1.102 160 R CB 0.445 30.764 30.300 0.031 0.000 0.906 160 R HN 0.442 nan 8.270 nan 0.000 0.407 161 K N 0.639 121.142 120.400 0.171 0.000 2.263 161 K HA 0.330 4.651 4.320 0.001 0.000 0.249 161 K C -0.130 176.719 176.600 0.415 0.000 1.076 161 K CA -0.799 55.601 56.287 0.187 0.000 0.884 161 K CB 1.773 34.351 32.500 0.129 0.000 1.394 161 K HN 0.551 nan 8.250 nan 0.000 0.476 162 T N -3.027 111.698 114.554 0.284 0.000 2.927 162 T HA 0.114 4.465 4.350 0.001 0.000 0.281 162 T C 0.867 175.511 174.700 -0.093 0.000 0.998 162 T CA -0.660 61.616 62.100 0.292 0.000 1.019 162 T CB 0.698 69.631 68.868 0.108 0.000 1.061 162 T HN 0.793 nan 8.240 nan 0.000 0.518 163 W N 1.626 122.363 121.300 -0.937 0.000 2.308 163 W HA -0.189 4.472 4.660 0.001 0.000 0.301 163 W C 2.388 178.641 176.519 -0.445 0.000 1.220 163 W CA 2.017 58.675 57.345 -1.145 0.000 1.240 163 W CB -0.438 28.271 29.460 -1.252 0.000 1.142 163 W HN 0.702 nan 8.180 nan 0.000 0.521 164 S N -0.413 115.245 115.700 -0.070 0.000 2.425 164 S HA 0.012 4.483 4.470 0.001 0.000 0.225 164 S C 2.015 176.491 174.600 -0.206 0.000 1.024 164 S CA 0.944 59.064 58.200 -0.133 0.000 0.951 164 S CB -0.929 62.297 63.200 0.044 0.000 0.796 164 S HN 0.477 nan 8.310 nan 0.000 0.498 165 G N 1.089 109.814 108.800 -0.125 0.000 2.553 165 G HA2 -0.313 3.648 3.960 0.001 0.000 0.218 165 G HA3 -0.313 3.648 3.960 0.001 0.000 0.218 165 G C 1.649 176.450 174.900 -0.165 0.000 1.195 165 G CA 1.407 46.445 45.100 -0.103 0.000 0.779 165 G HN 0.555 nan 8.290 nan 0.000 0.577 166 c N 0.353 118.848 118.600 -0.175 0.000 2.413 166 c HA -0.020 4.550 4.570 0.001 0.000 0.276 166 c C 2.810 176.700 174.090 -0.333 0.000 1.236 166 c CA 1.329 57.551 56.329 -0.179 0.000 1.735 166 c CB -0.712 41.763 42.510 -0.058 0.000 2.031 166 c HN 0.637 nan 8.230 nan 0.000 0.474 167 K N 0.423 120.476 120.400 -0.579 0.000 2.044 167 K HA -0.271 4.050 4.320 0.001 0.000 0.210 167 K C 2.132 178.550 176.600 -0.303 0.000 1.049 167 K CA 1.835 57.797 56.287 -0.541 0.000 0.927 167 K CB -0.406 31.624 32.500 -0.783 0.000 0.713 167 K HN 0.557 nan 8.250 nan 0.000 0.443 168 Q N -0.250 119.405 119.800 -0.242 0.000 2.119 168 Q HA -0.117 4.224 4.340 0.001 0.000 0.201 168 Q C 1.928 177.830 176.000 -0.162 0.000 0.972 168 Q CA 1.891 57.594 55.803 -0.165 0.000 0.847 168 Q CB 0.024 28.685 28.738 -0.128 0.000 0.903 168 Q HN 0.545 nan 8.270 nan 0.000 0.433 169 T N -2.428 112.017 114.554 -0.182 0.000 3.085 169 T HA -0.034 4.316 4.350 0.001 0.000 0.263 169 T C 1.802 176.390 174.700 -0.187 0.000 1.127 169 T CA 0.790 62.774 62.100 -0.194 0.000 1.103 169 T CB -0.289 68.432 68.868 -0.245 0.000 0.921 169 T HN 0.328 nan 8.240 nan 0.000 0.510 170 c N 0.876 119.375 118.600 -0.169 0.000 2.486 170 c HA 0.104 4.675 4.570 0.001 0.000 0.279 170 c C 2.775 176.793 174.090 -0.121 0.000 1.302 170 c CA 0.844 57.089 56.329 -0.141 0.000 1.720 170 c CB -1.010 41.422 42.510 -0.130 0.000 2.030 170 c HN 0.774 nan 8.230 nan 0.000 0.490 171 Q N 1.002 120.729 119.800 -0.122 0.000 2.079 171 Q HA -0.103 4.238 4.340 0.001 0.000 0.200 171 Q C 2.039 177.983 176.000 -0.094 0.000 0.974 171 Q CA 1.660 57.404 55.803 -0.098 0.000 0.840 171 Q CB -0.230 28.450 28.738 -0.097 0.000 0.898 171 Q HN 0.634 nan 8.270 nan 0.000 0.430 172 I N 1.024 121.531 120.570 -0.105 0.000 2.151 172 I HA -0.261 3.909 4.170 0.001 0.000 0.243 172 I C 1.641 177.692 176.117 -0.111 0.000 1.080 172 I CA 1.523 62.761 61.300 -0.104 0.000 1.339 172 I CB -0.255 37.673 38.000 -0.120 0.000 1.039 172 I HN 0.220 nan 8.210 nan 0.000 0.409 173 S N 0.104 115.729 115.700 -0.124 0.000 2.754 173 S HA 0.106 4.577 4.470 0.001 0.000 0.223 173 S C 0.740 175.285 174.600 -0.093 0.000 0.951 173 S CA 0.288 58.416 58.200 -0.120 0.000 0.954 173 S CB 0.081 63.193 63.200 -0.148 0.000 0.780 173 S HN 0.457 nan 8.310 nan 0.000 0.509 174 S N 0.167 115.816 115.700 -0.084 0.000 3.696 174 S HA -0.104 4.367 4.470 0.001 0.000 0.302 174 S C -0.129 174.428 174.600 -0.071 0.000 1.182 174 S CA 0.490 58.648 58.200 -0.071 0.000 0.857 174 S CB -2.162 60.998 63.200 -0.066 0.000 0.960 174 S HN 0.601 nan 8.310 nan 0.000 0.559 175 L N -0.521 120.657 121.223 -0.075 0.000 2.251 175 L HA 0.862 5.203 4.340 0.001 0.000 0.244 175 L C -0.051 176.774 176.870 -0.074 0.000 1.095 175 L CA -1.051 53.744 54.840 -0.074 0.000 0.910 175 L CB 1.984 44.005 42.059 -0.063 0.000 1.516 175 L HN 0.178 nan 8.230 nan 0.000 0.429 176 S N -0.310 115.348 115.700 -0.069 0.000 2.588 176 S HA 0.547 5.017 4.470 0.001 0.000 0.275 176 S C -0.851 173.718 174.600 -0.052 0.000 1.130 176 S CA -0.761 57.403 58.200 -0.061 0.000 0.855 176 S CB 1.921 65.103 63.200 -0.031 0.000 1.116 176 S HN 0.438 nan 8.310 nan 0.000 0.472 177 L N 2.023 123.211 121.223 -0.058 0.000 2.540 177 L HA 0.069 4.410 4.340 0.001 0.000 0.276 177 L C -0.084 176.833 176.870 0.079 0.000 1.212 177 L CA -0.502 54.324 54.840 -0.023 0.000 0.893 177 L CB 0.191 42.190 42.059 -0.100 0.000 1.138 177 L HN 0.627 nan 8.230 nan 0.000 0.491 178 L N 6.429 127.703 121.223 0.086 0.000 2.949 178 L HA -0.148 4.193 4.340 0.001 0.000 0.293 178 L C 0.366 177.365 176.870 0.216 0.000 1.021 178 L CA 0.551 55.462 54.840 0.118 0.000 1.064 178 L CB -0.587 41.552 42.059 0.134 0.000 1.524 178 L HN 0.381 nan 8.230 nan 0.000 0.435 179 K N 6.205 126.641 120.400 0.061 0.000 2.383 179 K HA 0.184 4.505 4.320 0.001 0.000 0.286 179 K C -0.164 176.029 176.600 -0.677 0.000 1.051 179 K CA -0.246 55.828 56.287 -0.355 0.000 0.974 179 K CB 0.539 32.859 32.500 -0.299 0.000 0.968 179 K HN 0.515 nan 8.250 nan 0.000 0.475 180 I N 3.329 123.198 120.570 -1.170 0.000 2.441 180 I HA -0.033 4.138 4.170 0.001 0.000 0.287 180 I C 0.963 176.738 176.117 -0.570 0.000 1.049 180 I CA -0.150 60.799 61.300 -0.584 0.000 1.381 180 I CB 0.741 38.544 38.000 -0.328 0.000 1.409 180 I HN 0.607 nan 8.210 nan 0.000 0.523 181 D N 4.713 124.947 120.400 -0.276 0.000 2.289 181 D HA -0.012 4.628 4.640 0.001 0.000 0.207 181 D C 0.053 176.280 176.300 -0.121 0.000 0.966 181 D CA 0.926 54.797 54.000 -0.214 0.000 0.868 181 D CB 0.300 41.028 40.800 -0.120 0.000 0.943 181 D HN 0.758 nan 8.370 nan 0.000 0.514 182 N N -1.136 117.526 118.700 -0.063 0.000 3.413 182 N HA -0.084 4.657 4.740 0.001 0.000 0.273 182 N C 0.033 175.561 175.510 0.029 0.000 1.458 182 N CA -0.540 52.507 53.050 -0.005 0.000 0.860 182 N CB 0.911 39.409 38.487 0.018 0.000 1.556 182 N HN -0.276 nan 8.380 nan 0.000 0.475 183 E N -0.678 119.550 120.200 0.047 0.000 2.285 183 E HA 0.007 4.358 4.350 0.001 0.000 0.194 183 E C 0.084 176.725 176.600 0.068 0.000 0.997 183 E CA 1.392 57.822 56.400 0.051 0.000 0.845 183 E CB -0.091 29.635 29.700 0.043 0.000 0.782 183 E HN 0.518 nan 8.360 nan 0.000 0.491 184 D N 0.520 120.989 120.400 0.115 0.000 2.144 184 D HA -0.131 4.510 4.640 0.001 0.000 0.207 184 D C 1.642 178.124 176.300 0.304 0.000 0.970 184 D CA 1.120 55.238 54.000 0.196 0.000 0.853 184 D CB -0.355 40.584 40.800 0.232 0.000 1.007 184 D HN 0.394 nan 8.370 nan 0.000 0.469 185 E N 0.760 121.121 120.200 0.268 0.000 2.113 185 E HA -0.269 4.081 4.350 0.001 0.000 0.210 185 E C 2.145 178.827 176.600 0.136 0.000 1.040 185 E CA 1.288 57.826 56.400 0.230 0.000 0.847 185 E CB -0.194 29.597 29.700 0.152 0.000 0.755 185 E HN 0.037 nan 8.360 nan 0.000 0.459 186 L N 1.654 122.923 121.223 0.076 0.000 1.978 186 L HA -0.249 4.092 4.340 0.001 0.000 0.218 186 L C 2.445 179.310 176.870 -0.008 0.000 1.075 186 L CA 2.785 57.645 54.840 0.033 0.000 0.767 186 L CB -0.929 41.152 42.059 0.037 0.000 0.890 186 L HN 0.205 nan 8.230 nan 0.000 0.434 187 K N -1.719 118.656 120.400 -0.041 0.000 2.281 187 K HA -0.207 4.114 4.320 0.001 0.000 0.203 187 K C 1.792 178.167 176.600 -0.377 0.000 1.046 187 K CA 1.686 57.865 56.287 -0.179 0.000 0.938 187 K CB -0.307 32.067 32.500 -0.210 0.000 0.737 187 K HN 0.365 nan 8.250 nan 0.000 0.458 188 F N 0.344 120.242 119.950 -0.086 0.000 2.473 188 F HA 0.096 4.623 4.527 0.001 0.000 0.294 188 F C 1.656 177.329 175.800 -0.213 0.000 1.103 188 F CA 0.352 58.236 58.000 -0.193 0.000 1.442 188 F CB -0.075 38.687 39.000 -0.397 0.000 1.097 188 F HN -0.098 nan 8.300 nan 0.000 0.547 189 L N 0.248 121.438 121.223 -0.055 0.000 2.046 189 L HA -0.236 4.105 4.340 0.001 0.000 0.208 189 L C 2.123 178.956 176.870 -0.062 0.000 1.077 189 L CA 1.502 56.275 54.840 -0.111 0.000 0.747 189 L CB -0.637 41.327 42.059 -0.159 0.000 0.896 189 L HN 0.066 nan 8.230 nan 0.000 0.432 190 K N -0.071 120.299 120.400 -0.049 0.000 2.442 190 K HA -0.073 4.248 4.320 0.001 0.000 0.198 190 K C 1.860 178.459 176.600 -0.003 0.000 1.042 190 K CA 0.833 57.111 56.287 -0.015 0.000 0.958 190 K CB -0.014 32.473 32.500 -0.022 0.000 0.766 190 K HN 0.347 nan 8.250 nan 0.000 0.474 191 L N 0.692 121.893 121.223 -0.036 0.000 2.253 191 L HA 0.028 4.369 4.340 0.001 0.000 0.205 191 L C 2.108 179.009 176.870 0.050 0.000 1.078 191 L CA 0.357 55.202 54.840 0.009 0.000 0.805 191 L CB -0.219 41.781 42.059 -0.099 0.000 0.963 191 L HN 0.141 nan 8.230 nan 0.000 0.459 192 L N -2.826 118.407 121.223 0.017 0.000 2.446 192 L HA 0.200 4.541 4.340 0.001 0.000 0.219 192 L C 0.898 177.827 176.870 0.099 0.000 1.116 192 L CA 0.023 54.878 54.840 0.025 0.000 0.844 192 L CB -0.440 41.600 42.059 -0.032 0.000 0.970 192 L HN -0.145 nan 8.230 nan 0.000 0.457 193 V N 3.767 123.745 119.914 0.107 0.000 2.555 193 V HA 0.239 4.360 4.120 0.001 0.000 0.286 193 V C -1.715 174.451 176.094 0.121 0.000 1.044 193 V CA -1.035 61.328 62.300 0.105 0.000 1.026 193 V CB 1.021 32.854 31.823 0.016 0.000 0.981 193 V HN 0.184 nan 8.190 nan 0.000 0.480 194 P HA 0.158 nan 4.420 nan 0.000 0.277 194 P C -0.374 176.993 177.300 0.112 0.000 1.240 194 P CA -0.396 62.740 63.100 0.060 0.000 0.798 194 P CB 0.709 32.388 31.700 -0.036 0.000 0.979 195 S N 1.600 117.313 115.700 0.022 0.000 2.885 195 S HA 0.112 4.583 4.470 0.001 0.000 0.334 195 S C 0.161 174.777 174.600 0.027 0.000 1.224 195 S CA 0.239 58.450 58.200 0.019 0.000 1.080 195 S CB -0.552 62.632 63.200 -0.028 0.000 0.801 195 S HN 0.734 nan 8.310 nan 0.000 0.510 196 D N 0.040 120.457 120.400 0.027 0.000 2.959 196 D HA 0.250 4.891 4.640 0.001 0.000 0.325 196 D C -1.434 174.715 176.300 -0.251 0.000 1.351 196 D CA 0.224 54.154 54.000 -0.116 0.000 0.734 196 D CB 0.695 41.399 40.800 -0.161 0.000 1.303 196 D HN 0.844 nan 8.370 nan 0.000 0.450 197 S N -0.449 114.922 115.700 -0.548 0.000 2.607 197 S HA 0.861 5.331 4.470 0.001 0.000 0.273 197 S C -1.792 172.234 174.600 -0.957 0.000 1.148 197 S CA -0.539 57.288 58.200 -0.621 0.000 0.833 197 S CB 1.894 64.781 63.200 -0.522 0.000 1.130 197 S HN 0.417 nan 8.310 nan 0.000 0.470 198 Y N -1.348 118.752 120.300 -0.334 0.000 2.571 198 Y HA 0.522 5.073 4.550 0.001 0.000 0.341 198 Y C -1.129 174.654 175.900 -0.195 0.000 1.076 198 Y CA -1.253 56.729 58.100 -0.197 0.000 1.029 198 Y CB 0.982 39.457 38.460 0.025 0.000 1.308 198 Y HN 0.827 nan 8.280 nan 0.000 0.461 199 W N 4.807 126.234 121.300 0.212 0.000 2.345 199 W HA 0.614 5.274 4.660 0.001 0.000 0.308 199 W C 0.112 176.739 176.519 0.180 0.000 1.273 199 W CA -0.346 57.121 57.345 0.204 0.000 1.243 199 W CB 0.626 30.204 29.460 0.198 0.000 1.260 199 W HN 0.371 nan 8.180 nan 0.000 0.509 200 I N 0.170 121.045 120.570 0.509 0.000 3.436 200 I HA 0.862 5.033 4.170 0.001 0.000 0.296 200 I C 0.814 177.215 176.117 0.474 0.000 1.143 200 I CA -1.428 60.111 61.300 0.398 0.000 1.009 200 I CB 1.441 39.682 38.000 0.401 0.000 1.301 200 I HN 0.441 nan 8.210 nan 0.000 0.503 201 G N 1.931 111.025 108.800 0.491 0.000 4.486 201 G HA2 0.448 4.409 3.960 0.001 0.000 0.306 201 G HA3 0.448 4.409 3.960 0.001 0.000 0.306 201 G C -0.746 174.353 174.900 0.332 0.000 1.331 201 G CA -0.003 45.377 45.100 0.465 0.000 1.113 201 G HN 0.333 nan 8.290 nan 0.000 0.594 202 L N 2.461 123.654 121.223 -0.049 0.000 2.276 202 L HA 0.715 5.055 4.340 0.001 0.000 0.286 202 L C 0.028 176.810 176.870 -0.146 0.000 1.024 202 L CA -0.869 53.624 54.840 -0.578 0.000 0.826 202 L CB 1.219 42.401 42.059 -1.461 0.000 1.211 202 L HN 0.122 nan 8.230 nan 0.000 0.422 203 S N 3.497 119.138 115.700 -0.097 0.000 2.570 203 S HA 0.467 4.938 4.470 0.001 0.000 0.286 203 S C -0.652 173.843 174.600 -0.174 0.000 1.099 203 S CA -0.747 57.289 58.200 -0.274 0.000 0.913 203 S CB 0.870 63.529 63.200 -0.902 0.000 1.085 203 S HN 0.509 nan 8.310 nan 0.000 0.480 204 Y N 2.631 122.686 120.300 -0.409 0.000 2.620 204 Y HA 0.168 4.719 4.550 0.001 0.000 0.330 204 Y C 0.419 176.089 175.900 -0.383 0.000 1.186 204 Y CA 0.525 58.258 58.100 -0.611 0.000 1.467 204 Y CB 0.437 38.386 38.460 -0.852 0.000 1.262 204 Y HN 0.835 nan 8.280 nan 0.000 0.550 205 D N 4.956 124.989 120.400 -0.612 0.000 2.210 205 D HA 0.058 4.698 4.640 0.001 0.000 0.249 205 D C 0.292 176.605 176.300 0.021 0.000 1.078 205 D CA -0.338 53.547 54.000 -0.193 0.000 0.875 205 D CB 0.999 41.658 40.800 -0.234 0.000 1.175 205 D HN 0.820 nan 8.370 nan 0.000 0.440 206 N N 3.268 121.983 118.700 0.027 0.000 2.029 206 N HA -0.276 4.465 4.740 0.001 0.000 0.176 206 N C 1.412 176.933 175.510 0.019 0.000 0.930 206 N CA 1.856 54.919 53.050 0.023 0.000 0.884 206 N CB -0.139 38.353 38.487 0.007 0.000 1.015 206 N HN 0.523 nan 8.380 nan 0.000 0.848 207 K N 0.580 120.980 120.400 -0.000 0.000 2.015 207 K HA 0.009 4.330 4.320 0.001 0.000 0.215 207 K C 1.977 178.569 176.600 -0.013 0.000 1.027 207 K CA 0.688 56.973 56.287 -0.003 0.000 0.960 207 K CB -0.856 31.641 32.500 -0.005 0.000 0.798 207 K HN 0.031 nan 8.250 nan 0.000 0.447 208 K N 1.035 121.419 120.400 -0.028 0.000 2.293 208 K HA -0.190 4.131 4.320 0.001 0.000 0.204 208 K C 0.233 176.793 176.600 -0.067 0.000 1.045 208 K CA 1.680 57.945 56.287 -0.037 0.000 0.933 208 K CB -0.069 32.413 32.500 -0.029 0.000 0.736 208 K HN 0.378 nan 8.250 nan 0.000 0.463 209 K N -1.512 118.816 120.400 -0.121 0.000 3.533 209 K HA -0.167 4.153 4.320 0.001 0.000 0.289 209 K C -0.237 176.132 176.600 -0.385 0.000 1.317 209 K CA 1.087 57.274 56.287 -0.167 0.000 0.967 209 K CB -1.239 31.249 32.500 -0.020 0.000 1.323 209 K HN 0.286 nan 8.250 nan 0.000 0.477 210 D N -0.734 119.451 120.400 -0.359 0.000 2.478 210 D HA 0.227 4.868 4.640 0.001 0.000 0.263 210 D C -0.092 175.849 176.300 -0.598 0.000 1.153 210 D CA -0.519 53.248 54.000 -0.388 0.000 1.038 210 D CB 0.503 41.254 40.800 -0.083 0.000 1.120 210 D HN -0.041 nan 8.370 nan 0.000 0.564 211 W N 0.383 121.400 121.300 -0.472 0.000 2.274 211 W HA 0.339 5.000 4.660 0.002 0.000 0.345 211 W C 0.317 176.641 176.519 -0.325 0.000 1.265 211 W CA -0.267 56.828 57.345 -0.417 0.000 1.293 211 W CB 0.074 29.343 29.460 -0.318 0.000 1.175 211 W HN 0.216 nan 8.180 nan 0.000 0.577 212 A N 2.744 125.509 122.820 -0.091 0.000 2.459 212 A HA 0.571 4.892 4.320 0.001 0.000 0.296 212 A C -1.593 175.925 177.584 -0.110 0.000 1.039 212 A CA -1.116 50.876 52.037 -0.075 0.000 0.698 212 A CB 0.266 19.248 19.000 -0.029 0.000 1.261 212 A HN 0.607 nan 8.150 nan 0.000 0.405 213 W N 2.865 124.224 121.300 0.097 0.000 2.148 213 W HA 0.283 4.944 4.660 0.001 0.000 0.347 213 W C 1.495 178.082 176.519 0.114 0.000 1.288 213 W CA 0.288 57.698 57.345 0.108 0.000 1.252 213 W CB 0.439 29.943 29.460 0.073 0.000 1.156 213 W HN 0.682 nan 8.180 nan 0.000 0.580 214 I N 2.403 123.167 120.570 0.324 0.000 3.046 214 I HA -0.300 3.871 4.170 0.001 0.000 0.175 214 I C 0.539 176.758 176.117 0.171 0.000 1.432 214 I CA 0.560 61.995 61.300 0.226 0.000 0.761 214 I CB -0.611 37.496 38.000 0.178 0.000 1.787 214 I HN 0.568 nan 8.210 nan 0.000 1.070 215 N N 3.035 121.804 118.700 0.114 0.000 2.090 215 N HA -0.169 4.572 4.740 0.001 0.000 0.287 215 N C 0.235 175.803 175.510 0.096 0.000 1.383 215 N CA 1.029 54.129 53.050 0.083 0.000 0.899 215 N CB -1.122 37.398 38.487 0.054 0.000 1.251 215 N HN 0.541 nan 8.380 nan 0.000 0.492 216 N N 1.137 119.895 118.700 0.097 0.000 2.695 216 N HA -0.215 4.526 4.740 0.001 0.000 0.266 216 N C 0.319 175.904 175.510 0.125 0.000 0.991 216 N CA 0.236 53.351 53.050 0.108 0.000 0.872 216 N CB -0.374 38.155 38.487 0.070 0.000 0.965 216 N HN 0.562 nan 8.380 nan 0.000 0.588 217 G N 0.951 109.846 108.800 0.158 0.000 2.432 217 G HA2 0.205 4.166 3.960 0.001 0.000 0.239 217 G HA3 0.205 4.166 3.960 0.001 0.000 0.239 217 G C -2.043 172.919 174.900 0.105 0.000 1.291 217 G CA -0.776 44.391 45.100 0.111 0.000 0.863 217 G HN 0.090 nan 8.290 nan 0.000 0.560 218 P HA 0.303 nan 4.420 nan 0.000 0.271 218 P C -0.340 176.939 177.300 -0.035 0.000 1.216 218 P CA -0.111 63.010 63.100 0.035 0.000 0.776 218 P CB 1.400 33.111 31.700 0.019 0.000 0.881 219 S N 1.381 117.067 115.700 -0.025 0.000 2.548 219 S HA 0.282 4.753 4.470 0.001 0.000 0.276 219 S C -0.021 174.567 174.600 -0.019 0.000 1.129 219 S CA -0.807 57.312 58.200 -0.135 0.000 0.931 219 S CB 0.978 63.930 63.200 -0.413 0.000 1.068 219 S HN 0.352 nan 8.310 nan 0.000 0.480 220 K N 4.388 124.773 120.400 -0.024 0.000 2.708 220 K HA 0.270 4.590 4.320 0.001 0.000 0.219 220 K C -0.179 176.440 176.600 0.032 0.000 1.068 220 K CA -0.191 56.106 56.287 0.016 0.000 1.212 220 K CB -0.138 32.370 32.500 0.012 0.000 0.978 220 K HN 0.641 nan 8.250 nan 0.000 0.475 221 L N 1.488 122.737 121.223 0.042 0.000 2.349 221 L HA 0.226 4.567 4.340 0.001 0.000 0.275 221 L C -0.270 176.673 176.870 0.122 0.000 1.115 221 L CA -0.383 54.507 54.840 0.083 0.000 0.820 221 L CB 1.109 43.226 42.059 0.097 0.000 1.135 221 L HN 0.143 nan 8.230 nan 0.000 0.445 222 A N 6.505 129.382 122.820 0.097 0.000 2.269 222 A HA 0.537 4.858 4.320 0.001 0.000 0.302 222 A C -0.704 176.933 177.584 0.088 0.000 1.266 222 A CA -0.429 51.657 52.037 0.082 0.000 0.894 222 A CB 0.132 19.164 19.000 0.053 0.000 1.147 222 A HN 0.679 nan 8.150 nan 0.000 0.537 223 L N 3.084 124.361 121.223 0.090 0.000 2.301 223 L HA 0.253 4.593 4.340 0.001 0.000 0.278 223 L C 0.538 177.432 176.870 0.040 0.000 1.022 223 L CA -0.428 54.463 54.840 0.085 0.000 0.854 223 L CB 1.068 43.188 42.059 0.103 0.000 1.226 223 L HN 0.812 nan 8.230 nan 0.000 0.429 224 N N 1.321 120.011 118.700 -0.016 0.000 2.892 224 N HA -0.052 4.689 4.740 0.001 0.000 0.300 224 N C 1.384 176.772 175.510 -0.203 0.000 1.211 224 N CA 0.409 53.401 53.050 -0.096 0.000 1.158 224 N CB 0.454 38.855 38.487 -0.144 0.000 1.455 224 N HN 0.702 nan 8.380 nan 0.000 0.524 225 T N 1.297 115.836 114.554 -0.024 0.000 2.544 225 T HA -0.384 3.966 4.350 0.001 0.000 0.264 225 T C 1.811 176.539 174.700 0.048 0.000 1.096 225 T CA 2.051 64.229 62.100 0.129 0.000 1.181 225 T CB -0.631 68.398 68.868 0.269 0.000 0.864 225 T HN 0.544 nan 8.240 nan 0.000 0.415 226 M N 1.113 120.733 119.600 0.034 0.000 2.261 226 M HA -0.211 4.270 4.480 0.001 0.000 0.245 226 M C 1.894 178.160 176.300 -0.058 0.000 1.109 226 M CA 2.213 57.516 55.300 0.005 0.000 1.040 226 M CB -0.929 31.666 32.600 -0.008 0.000 1.366 226 M HN 0.228 nan 8.290 nan 0.000 0.397 227 K N -0.122 120.142 120.400 -0.228 0.000 2.498 227 K HA 0.145 4.466 4.320 0.001 0.000 0.207 227 K C -1.237 175.226 176.600 -0.227 0.000 1.033 227 K CA -0.061 56.099 56.287 -0.212 0.000 1.138 227 K CB 0.171 32.535 32.500 -0.228 0.000 0.860 227 K HN 0.271 nan 8.250 nan 0.000 0.490 228 Y N 0.698 121.061 120.300 0.104 0.000 2.717 228 Y HA 0.276 4.826 4.550 0.001 0.000 0.329 228 Y C -0.104 175.953 175.900 0.261 0.000 1.017 228 Y CA -1.609 56.605 58.100 0.190 0.000 1.275 228 Y CB 0.028 38.595 38.460 0.179 0.000 1.109 228 Y HN 0.076 nan 8.280 nan 0.000 0.511 229 N N 4.388 123.267 118.700 0.298 0.000 2.380 229 N HA -0.054 4.687 4.740 0.001 0.000 0.292 229 N C 0.942 176.576 175.510 0.207 0.000 1.302 229 N CA -0.263 52.908 53.050 0.202 0.000 1.007 229 N CB 0.369 38.938 38.487 0.136 0.000 1.408 229 N HN 0.563 nan 8.380 nan 0.000 0.487 230 I N 2.588 123.256 120.570 0.163 0.000 2.576 230 I HA -0.288 3.882 4.170 0.001 0.000 0.263 230 I C 1.797 177.906 176.117 -0.014 0.000 1.183 230 I CA 1.383 62.703 61.300 0.034 0.000 1.432 230 I CB -0.764 37.180 38.000 -0.094 0.000 1.100 230 I HN 0.601 nan 8.210 nan 0.000 0.452 231 R N 0.359 120.871 120.500 0.019 0.000 2.307 231 R HA -0.055 4.286 4.340 0.001 0.000 0.199 231 R C 1.422 177.743 176.300 0.034 0.000 1.000 231 R CA 0.466 56.569 56.100 0.004 0.000 1.023 231 R CB -0.042 30.264 30.300 0.010 0.000 0.908 231 R HN 0.409 nan 8.270 nan 0.000 0.473 232 D N -0.515 119.931 120.400 0.077 0.000 2.301 232 D HA 0.121 4.762 4.640 0.001 0.000 0.206 232 D C 0.815 177.189 176.300 0.123 0.000 0.979 232 D CA 0.945 55.009 54.000 0.108 0.000 0.874 232 D CB 0.943 41.832 40.800 0.148 0.000 0.968 232 D HN 0.311 nan 8.370 nan 0.000 0.510 233 G N -1.051 107.815 108.800 0.110 0.000 2.339 233 G HA2 0.297 4.258 3.960 0.001 0.000 0.302 233 G HA3 0.297 4.258 3.960 0.001 0.000 0.302 233 G C -0.202 174.731 174.900 0.055 0.000 1.425 233 G CA -0.257 44.891 45.100 0.080 0.000 0.899 233 G HN 0.028 nan 8.290 nan 0.000 0.619 234 G N -1.191 107.567 108.800 -0.070 0.000 3.936 234 G HA2 0.474 4.434 3.960 0.001 0.000 0.296 234 G HA3 0.474 4.434 3.960 0.001 0.000 0.296 234 G C -0.103 174.741 174.900 -0.093 0.000 1.121 234 G CA 0.263 45.240 45.100 -0.204 0.000 0.899 234 G HN 0.904 nan 8.290 nan 0.000 0.542 235 c N 0.018 118.682 118.600 0.105 0.000 2.608 235 c HA 0.575 5.146 4.570 0.001 0.000 0.325 235 c C -0.259 173.927 174.090 0.160 0.000 1.147 235 c CA -0.938 55.306 56.329 -0.143 0.000 1.359 235 c CB 1.430 43.562 42.510 -0.629 0.000 1.912 235 c HN 0.430 nan 8.230 nan 0.000 0.466 236 M N 4.142 123.784 119.600 0.070 0.000 2.108 236 M HA 0.542 5.023 4.480 0.001 0.000 0.354 236 M C -0.676 175.792 176.300 0.279 0.000 1.229 236 M CA 0.122 55.417 55.300 -0.008 0.000 1.081 236 M CB 0.217 32.590 32.600 -0.377 0.000 1.606 236 M HN 0.526 nan 8.290 nan 0.000 0.467 237 L N 4.273 125.591 121.223 0.159 0.000 2.421 237 L HA 0.480 4.821 4.340 0.001 0.000 0.263 237 L C -0.350 176.529 176.870 0.016 0.000 1.122 237 L CA -1.001 53.845 54.840 0.010 0.000 0.804 237 L CB 0.705 42.562 42.059 -0.336 0.000 1.150 237 L HN 0.571 nan 8.230 nan 0.000 0.457 238 L N 0.975 122.244 121.223 0.076 0.000 2.375 238 L HA 0.694 5.035 4.340 0.001 0.000 0.268 238 L C -0.010 176.915 176.870 0.092 0.000 1.058 238 L CA 0.294 55.197 54.840 0.105 0.000 0.803 238 L CB 1.688 43.843 42.059 0.159 0.000 1.212 238 L HN 0.821 nan 8.230 nan 0.000 0.451 239 S N 1.578 117.325 115.700 0.077 0.000 2.720 239 S HA 0.510 4.981 4.470 0.001 0.000 0.287 239 S C 0.484 175.142 174.600 0.098 0.000 1.168 239 S CA -0.742 57.514 58.200 0.093 0.000 0.832 239 S CB 1.216 64.414 63.200 -0.003 0.000 1.166 239 S HN 0.611 nan 8.310 nan 0.000 0.493 240 K N 0.413 120.870 120.400 0.094 0.000 2.160 240 K HA -0.109 4.212 4.320 0.001 0.000 0.206 240 K C 1.806 178.422 176.600 0.027 0.000 1.047 240 K CA 2.160 58.481 56.287 0.056 0.000 0.930 240 K CB -0.857 31.673 32.500 0.049 0.000 0.720 240 K HN 0.752 nan 8.250 nan 0.000 0.450 241 T N -0.032 114.535 114.554 0.021 0.000 2.781 241 T HA -0.036 4.315 4.350 0.001 0.000 0.252 241 T C 1.252 175.963 174.700 0.018 0.000 1.039 241 T CA 0.701 62.809 62.100 0.014 0.000 1.147 241 T CB 0.017 68.892 68.868 0.012 0.000 0.865 241 T HN 0.218 nan 8.240 nan 0.000 0.423 242 R N -0.970 119.547 120.500 0.028 0.000 3.174 242 R HA 0.559 4.900 4.340 0.001 0.000 0.261 242 R C -1.609 174.715 176.300 0.039 0.000 1.071 242 R CA -0.734 55.390 56.100 0.040 0.000 0.936 242 R CB 0.072 30.402 30.300 0.051 0.000 1.436 242 R HN 0.096 nan 8.270 nan 0.000 0.424 243 L N 0.474 121.727 121.223 0.050 0.000 2.468 243 L HA 0.478 4.819 4.340 0.001 0.000 0.254 243 L C -0.751 176.104 176.870 -0.026 0.000 1.171 243 L CA -0.174 54.668 54.840 0.003 0.000 0.809 243 L CB 0.652 42.710 42.059 -0.001 0.000 1.155 243 L HN 0.684 nan 8.230 nan 0.000 0.473 244 D N -0.701 119.576 120.400 -0.204 0.000 2.419 244 D HA 0.078 4.718 4.640 0.001 0.000 0.194 244 D C -1.217 174.954 176.300 -0.216 0.000 1.096 244 D CA -0.503 53.387 54.000 -0.183 0.000 0.821 244 D CB 0.745 41.530 40.800 -0.026 0.000 3.027 244 D HN 0.627 nan 8.370 nan 0.000 0.479 245 N N 1.974 120.542 118.700 -0.220 0.000 2.514 245 N HA 0.530 5.271 4.740 0.001 0.000 0.277 245 N C -0.626 174.964 175.510 0.134 0.000 1.126 245 N CA -0.397 52.637 53.050 -0.026 0.000 0.978 245 N CB 1.870 40.427 38.487 0.117 0.000 1.106 245 N HN 0.228 nan 8.380 nan 0.000 0.461 246 D N 0.110 120.661 120.400 0.252 0.000 2.744 246 D HA 0.294 4.935 4.640 0.001 0.000 0.304 246 D C -1.275 175.239 176.300 0.357 0.000 1.179 246 D CA -0.667 53.520 54.000 0.310 0.000 1.024 246 D CB 1.487 42.504 40.800 0.362 0.000 1.453 246 D HN 0.523 nan 8.370 nan 0.000 0.529 247 N N 0.375 119.289 118.700 0.356 0.000 2.419 247 N HA 0.136 4.877 4.740 0.001 0.000 0.264 247 N C 0.361 176.054 175.510 0.305 0.000 1.031 247 N CA -0.155 53.038 53.050 0.238 0.000 0.951 247 N CB 0.918 39.502 38.487 0.163 0.000 1.101 247 N HN 0.369 nan 8.380 nan 0.000 0.488 248 c N 1.520 120.138 118.600 0.030 0.000 2.463 248 c HA -0.111 4.460 4.570 0.001 0.000 0.358 248 c C 1.396 175.495 174.090 0.014 0.000 1.632 248 c CA 0.329 56.574 56.329 -0.140 0.000 1.273 248 c CB -2.235 40.146 42.510 -0.215 0.000 1.366 248 c HN 0.804 nan 8.230 nan 0.000 0.639 249 D N -2.324 118.186 120.400 0.183 0.000 2.184 249 D HA -0.031 4.610 4.640 0.001 0.000 0.508 249 D C 0.158 176.571 176.300 0.188 0.000 0.947 249 D CA -0.209 53.873 54.000 0.138 0.000 1.032 249 D CB -0.446 40.395 40.800 0.068 0.000 1.460 249 D HN 0.372 nan 8.370 nan 0.000 0.467 250 K N 0.981 121.560 120.400 0.298 0.000 2.326 250 K HA 0.392 4.712 4.320 0.001 0.000 0.275 250 K C -0.468 176.227 176.600 0.158 0.000 1.018 250 K CA 0.004 56.377 56.287 0.143 0.000 0.962 250 K CB 0.777 33.394 32.500 0.196 0.000 0.953 250 K HN 0.016 nan 8.250 nan 0.000 0.475 251 S N 3.442 118.996 115.700 -0.244 0.000 2.442 251 S HA 0.528 4.999 4.470 0.001 0.000 0.297 251 S C -0.852 173.395 174.600 -0.589 0.000 1.131 251 S CA -0.750 57.407 58.200 -0.071 0.000 1.092 251 S CB 0.363 63.535 63.200 -0.047 0.000 0.998 251 S HN 0.368 nan 8.310 nan 0.000 0.478 252 F N 0.303 120.198 119.950 -0.093 0.000 2.629 252 F HA 0.535 5.063 4.527 0.002 0.000 0.316 252 F C 0.228 175.935 175.800 -0.154 0.000 1.081 252 F CA -1.406 56.383 58.000 -0.351 0.000 0.954 252 F CB 0.795 39.298 39.000 -0.829 0.000 1.337 252 F HN 0.348 nan 8.300 nan 0.000 0.474 253 I N 2.129 122.774 120.570 0.125 0.000 2.752 253 I HA -0.055 4.116 4.170 0.001 0.000 0.289 253 I C -0.095 176.193 176.117 0.286 0.000 1.197 253 I CA 0.247 61.685 61.300 0.231 0.000 1.432 253 I CB 0.104 38.268 38.000 0.272 0.000 1.359 253 I HN 0.553 nan 8.210 nan 0.000 0.571 254 c N 6.779 125.553 118.600 0.290 0.000 2.396 254 c HA 0.555 5.126 4.570 0.001 0.000 0.359 254 c C 0.301 174.489 174.090 0.164 0.000 1.307 254 c CA -0.700 55.784 56.329 0.259 0.000 2.392 254 c CB 0.279 42.874 42.510 0.141 0.000 2.245 254 c HN 0.543 nan 8.230 nan 0.000 0.615 255 I N 0.795 121.367 120.570 0.004 0.000 2.563 255 I HA 0.210 4.381 4.170 0.001 0.000 0.281 255 I C -0.809 175.236 176.117 -0.119 0.000 1.110 255 I CA 0.091 61.236 61.300 -0.258 0.000 1.073 255 I CB 0.810 38.608 38.000 -0.337 0.000 1.215 255 I HN 0.683 nan 8.210 nan 0.000 0.460 256 c N 4.100 122.631 118.600 -0.115 0.000 2.463 256 c HA 0.843 5.414 4.570 0.001 0.000 0.380 256 c C 1.055 175.081 174.090 -0.106 0.000 1.264 256 c CA -0.313 55.971 56.329 -0.075 0.000 2.161 256 c CB 0.556 43.041 42.510 -0.043 0.000 2.515 256 c HN 0.899 nan 8.230 nan 0.000 0.565 257 G N 1.269 109.996 108.800 -0.122 0.000 2.630 257 G HA2 0.722 4.683 3.960 0.001 0.000 0.296 257 G HA3 0.722 4.683 3.960 0.001 0.000 0.296 257 G C -1.746 173.029 174.900 -0.209 0.000 1.285 257 G CA -0.536 44.422 45.100 -0.236 0.000 0.958 257 G HN 0.765 nan 8.290 nan 0.000 0.479 258 K N -0.275 119.956 120.400 -0.281 0.000 2.464 258 K HA 0.480 4.801 4.320 0.001 0.000 0.253 258 K C -0.682 175.774 176.600 -0.240 0.000 0.933 258 K CA -0.932 55.222 56.287 -0.221 0.000 0.801 258 K CB 1.521 33.894 32.500 -0.212 0.000 1.271 258 K HN 0.545 nan 8.250 nan 0.000 0.430 259 R N 4.155 124.549 120.500 -0.177 0.000 2.272 259 R HA 0.298 4.638 4.340 0.001 0.000 0.323 259 R C -0.927 175.289 176.300 -0.140 0.000 1.002 259 R CA -0.899 55.108 56.100 -0.156 0.000 0.900 259 R CB -0.145 30.083 30.300 -0.120 0.000 1.151 259 R HN 0.330 nan 8.270 nan 0.000 0.507 260 L N 3.045 124.175 121.223 -0.154 0.000 2.559 260 L HA -0.026 4.315 4.340 0.001 0.000 0.274 260 L C 1.444 178.244 176.870 -0.117 0.000 1.205 260 L CA 0.809 55.559 54.840 -0.150 0.000 0.907 260 L CB 0.230 42.185 42.059 -0.173 0.000 1.153 260 L HN 0.628 nan 8.230 nan 0.000 0.490 261 D N 2.675 123.011 120.400 -0.106 0.000 2.271 261 D HA 0.037 4.677 4.640 0.001 0.000 0.206 261 D C 0.060 176.312 176.300 -0.080 0.000 0.967 261 D CA 0.846 54.796 54.000 -0.083 0.000 0.867 261 D CB 0.600 41.357 40.800 -0.071 0.000 0.960 261 D HN 0.472 nan 8.370 nan 0.000 0.509 262 K N -0.320 120.022 120.400 -0.098 0.000 2.557 262 K HA 0.108 4.429 4.320 0.001 0.000 0.261 262 K C -1.020 175.510 176.600 -0.118 0.000 0.932 262 K CA -0.856 55.374 56.287 -0.096 0.000 0.829 262 K CB 1.749 34.188 32.500 -0.101 0.000 1.358 262 K HN -0.202 nan 8.250 nan 0.000 0.430 263 F N 3.628 123.452 119.950 -0.211 0.000 2.568 263 F HA -0.054 4.473 4.527 0.001 0.000 0.394 263 F C -1.655 174.030 175.800 -0.191 0.000 1.032 263 F CA -0.273 57.615 58.000 -0.187 0.000 1.242 263 F CB 0.372 39.251 39.000 -0.201 0.000 0.966 263 F HN 0.247 nan 8.300 nan 0.000 0.560 264 P HA 0.080 nan 4.420 nan 0.000 0.271 264 P C -0.793 176.608 177.300 0.169 0.000 1.380 264 P CA 0.384 63.431 63.100 -0.089 0.000 0.992 264 P CB -0.017 31.564 31.700 -0.199 0.000 1.230 265 H N 0.000 119.156 119.070 0.144 0.000 2.539 265 H HA 0.000 4.557 4.556 0.001 0.000 0.296 265 H CA 0.000 56.173 56.048 0.209 0.000 1.023 265 H CB 0.000 29.837 29.762 0.124 0.000 1.292 265 H HN 0.000 nan 8.280 nan 0.000 0.496