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 3dmc_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXTHYSDNT LKVAHQGFEF FTQGLATGEW QKFLDXLTED FTFWFPXGEF DATA SEQUENCE HGLNVGKERA KEFFTYVSES FHTGIQISSL DRVTSNETTV VFEFRDEGLF DATA SEQUENCE LGKPYKNRVA VSFDVRGDKI CSYREYFGSD GKSN 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 0 G C 0.000 174.881 174.900 -0.031 0.000 0.946 0 G CA 0.000 45.081 45.100 -0.033 0.000 0.502 4 H N -0.242 118.797 119.070 -0.052 0.000 2.951 4 H HA 0.195 4.767 4.556 0.027 0.000 0.292 4 H C -0.072 175.192 175.328 -0.105 0.000 1.412 4 H CA 0.052 56.030 56.048 -0.117 0.000 1.206 4 H CB 0.451 30.076 29.762 -0.228 0.000 1.862 4 H HN 0.790 nan 8.280 nan 0.000 0.502 5 Y N 1.154 121.128 120.300 -0.544 0.000 2.483 5 Y HA -0.075 4.491 4.550 0.027 0.000 0.291 5 Y C 1.808 177.673 175.900 -0.059 0.000 1.143 5 Y CA 1.112 59.048 58.100 -0.273 0.000 1.289 5 Y CB -0.593 37.681 38.460 -0.310 0.000 0.983 5 Y HN 0.298 nan 8.280 nan 0.000 0.556 6 S N -1.395 114.209 115.700 -0.160 0.000 2.603 6 S HA -0.055 4.431 4.470 0.027 0.000 0.220 6 S C 0.470 175.112 174.600 0.070 0.000 0.967 6 S CA 0.082 58.312 58.200 0.051 0.000 0.920 6 S CB -0.384 62.845 63.200 0.048 0.000 0.773 6 S HN 0.412 nan 8.310 nan 0.000 0.529 7 D N 2.713 123.153 120.400 0.067 0.000 2.441 7 D HA 0.139 4.796 4.640 0.027 0.000 0.243 7 D C 0.820 177.173 176.300 0.088 0.000 1.257 7 D CA -0.041 54.000 54.000 0.068 0.000 1.027 7 D CB -0.257 40.582 40.800 0.064 0.000 1.084 7 D HN 0.382 nan 8.370 nan 0.000 0.514 8 N N 1.591 120.342 118.700 0.086 0.000 2.270 8 N HA -0.131 4.625 4.740 0.027 0.000 0.181 8 N C 1.360 176.936 175.510 0.109 0.000 1.016 8 N CA 1.312 54.420 53.050 0.097 0.000 0.870 8 N CB 0.332 38.870 38.487 0.085 0.000 0.979 8 N HN 0.144 nan 8.380 nan 0.000 0.431 9 T N 0.670 115.282 114.554 0.097 0.000 2.652 9 T HA -0.090 4.276 4.350 0.027 0.000 0.267 9 T C 1.795 176.575 174.700 0.132 0.000 1.039 9 T CA 1.026 63.190 62.100 0.107 0.000 1.153 9 T CB -0.337 68.577 68.868 0.077 0.000 0.863 9 T HN 0.179 nan 8.240 nan 0.000 0.428 10 L N 0.469 121.765 121.223 0.122 0.000 2.017 10 L HA -0.118 4.238 4.340 0.027 0.000 0.208 10 L C 2.719 179.760 176.870 0.285 0.000 1.073 10 L CA 1.484 56.427 54.840 0.172 0.000 0.745 10 L CB -0.397 41.764 42.059 0.170 0.000 0.894 10 L HN 0.252 nan 8.230 nan 0.000 0.432 11 K N -0.246 120.283 120.400 0.215 0.000 2.009 11 K HA -0.191 4.146 4.320 0.027 0.000 0.210 11 K C 1.944 178.673 176.600 0.215 0.000 1.049 11 K CA 1.813 58.222 56.287 0.202 0.000 0.929 11 K CB -0.074 32.508 32.500 0.136 0.000 0.714 11 K HN 0.061 nan 8.250 nan 0.000 0.440 12 V N 1.142 121.169 119.914 0.187 0.000 2.295 12 V HA -0.242 3.895 4.120 0.027 0.000 0.246 12 V C 2.420 178.665 176.094 0.252 0.000 1.049 12 V CA 1.977 64.385 62.300 0.179 0.000 1.024 12 V CB -0.733 31.179 31.823 0.149 0.000 0.648 12 V HN 0.534 nan 8.190 nan 0.000 0.447 13 A N -1.105 121.909 122.820 0.323 0.000 1.908 13 A HA -0.277 4.060 4.320 0.027 0.000 0.218 13 A C 2.142 180.050 177.584 0.540 0.000 1.181 13 A CA 1.930 54.285 52.037 0.531 0.000 0.627 13 A CB -0.830 18.463 19.000 0.489 0.000 0.818 13 A HN 0.662 nan 8.150 nan 0.000 0.445 14 H N -1.274 118.055 119.070 0.433 0.000 2.387 14 H HA -0.127 4.446 4.556 0.028 0.000 0.299 14 H C 2.306 177.744 175.328 0.182 0.000 1.090 14 H CA 2.024 58.282 56.048 0.351 0.000 1.332 14 H CB -0.064 29.839 29.762 0.234 0.000 1.386 14 H HN 0.633 nan 8.280 nan 0.000 0.516 15 Q N 0.585 120.512 119.800 0.211 0.000 2.079 15 Q HA -0.048 4.308 4.340 0.027 0.000 0.200 15 Q C 2.573 178.499 176.000 -0.124 0.000 0.974 15 Q CA 1.648 57.416 55.803 -0.060 0.000 0.840 15 Q CB -0.734 27.965 28.738 -0.065 0.000 0.898 15 Q HN 0.446 nan 8.270 nan 0.000 0.430 16 G N -0.523 108.368 108.800 0.152 0.000 2.440 16 G HA2 -0.286 3.690 3.960 0.027 0.000 0.218 16 G HA3 -0.286 3.690 3.960 0.027 0.000 0.218 16 G C 1.260 176.415 174.900 0.424 0.000 1.154 16 G CA 0.803 46.100 45.100 0.329 0.000 0.767 16 G HN 0.440 nan 8.290 nan 0.000 0.552 17 F N 1.362 121.406 119.950 0.157 0.000 2.259 17 F HA 0.077 4.619 4.527 0.026 0.000 0.298 17 F C 2.669 178.440 175.800 -0.048 0.000 1.088 17 F CA 1.233 59.166 58.000 -0.112 0.000 1.358 17 F CB 0.116 38.635 39.000 -0.801 0.000 1.040 17 F HN 0.088 nan 8.300 nan 0.000 0.505 18 E N -0.166 120.019 120.200 -0.024 0.000 2.051 18 E HA -0.208 4.158 4.350 0.027 0.000 0.192 18 E C 2.218 178.737 176.600 -0.136 0.000 0.991 18 E CA 1.370 57.679 56.400 -0.152 0.000 0.799 18 E CB -0.672 28.871 29.700 -0.262 0.000 0.748 18 E HN 0.360 nan 8.360 nan 0.000 0.449 19 F N -0.067 119.887 119.950 0.005 0.000 2.293 19 F HA -0.085 4.458 4.527 0.027 0.000 0.300 19 F C 2.175 177.829 175.800 -0.243 0.000 1.086 19 F CA 0.210 58.185 58.000 -0.041 0.000 1.375 19 F CB -0.920 38.160 39.000 0.134 0.000 1.045 19 F HN 0.008 nan 8.300 nan 0.000 0.516 20 F N 0.832 120.588 119.950 -0.323 0.000 2.163 20 F HA -0.151 4.391 4.527 0.025 0.000 0.297 20 F C 2.345 177.729 175.800 -0.693 0.000 1.094 20 F CA 1.770 59.359 58.000 -0.685 0.000 1.290 20 F CB -0.812 37.783 39.000 -0.676 0.000 1.017 20 F HN -0.167 nan 8.300 nan 0.000 0.483 21 T N 0.191 114.370 114.554 -0.624 0.000 2.684 21 T HA -0.301 4.065 4.350 0.027 0.000 0.267 21 T C 1.913 176.285 174.700 -0.546 0.000 1.036 21 T CA 1.873 63.602 62.100 -0.618 0.000 1.148 21 T CB -0.452 68.157 68.868 -0.431 0.000 0.863 21 T HN 0.441 nan 8.240 nan 0.000 0.436 22 Q N 0.288 119.826 119.800 -0.437 0.000 2.124 22 Q HA -0.085 4.271 4.340 0.027 0.000 0.202 22 Q C 2.520 178.122 176.000 -0.662 0.000 0.977 22 Q CA 1.650 57.216 55.803 -0.395 0.000 0.850 22 Q CB -0.499 28.116 28.738 -0.204 0.000 0.901 22 Q HN 0.573 nan 8.270 nan 0.000 0.429 23 G N 0.904 109.043 108.800 -1.102 0.000 2.402 23 G HA2 -0.211 3.765 3.960 0.027 0.000 0.216 23 G HA3 -0.211 3.765 3.960 0.027 0.000 0.216 23 G C 1.380 175.380 174.900 -1.500 0.000 1.162 23 G CA 0.621 44.486 45.100 -2.058 0.000 0.777 23 G HN 0.309 nan 8.290 nan 0.000 0.539 24 L N 0.497 121.073 121.223 -1.078 0.000 2.056 24 L HA -0.031 4.325 4.340 0.027 0.000 0.207 24 L C 3.326 179.961 176.870 -0.392 0.000 1.078 24 L CA 1.075 55.581 54.840 -0.556 0.000 0.749 24 L CB -0.286 41.425 42.059 -0.580 0.000 0.901 24 L HN 0.326 nan 8.230 nan 0.000 0.433 25 A N -0.719 121.860 122.820 -0.401 0.000 2.016 25 A HA -0.118 4.219 4.320 0.027 0.000 0.217 25 A C 2.207 179.670 177.584 -0.201 0.000 1.162 25 A CA 1.824 53.714 52.037 -0.246 0.000 0.662 25 A CB -0.411 18.459 19.000 -0.216 0.000 0.812 25 A HN 0.503 nan 8.150 nan 0.000 0.450 26 T N -6.714 107.672 114.554 -0.281 0.000 2.954 26 T HA 0.423 4.789 4.350 0.027 0.000 0.252 26 T C 1.412 175.991 174.700 -0.201 0.000 0.983 26 T CA 1.119 63.090 62.100 -0.215 0.000 0.941 26 T CB 0.303 69.034 68.868 -0.228 0.000 1.141 26 T HN 1.668 nan 8.240 nan 0.000 0.500 27 G N 1.714 110.333 108.800 -0.302 0.000 2.159 27 G HA2 -0.194 3.783 3.960 0.027 0.000 0.256 27 G HA3 -0.194 3.783 3.960 0.027 0.000 0.256 27 G C -0.239 174.541 174.900 -0.201 0.000 0.977 27 G CA 0.088 45.094 45.100 -0.157 0.000 0.652 27 G HN 0.595 nan 8.290 nan 0.000 0.531 28 E N -0.571 119.394 120.200 -0.392 0.000 2.046 28 E HA 0.427 4.793 4.350 0.027 0.000 0.279 28 E C 0.085 176.410 176.600 -0.458 0.000 0.989 28 E CA -0.653 55.575 56.400 -0.287 0.000 0.798 28 E CB 0.468 30.036 29.700 -0.220 0.000 1.086 28 E HN 0.560 nan 8.360 nan 0.000 0.399 29 W N 1.262 122.488 121.300 -0.124 0.000 3.127 29 W HA 0.060 4.736 4.660 0.026 0.000 0.344 29 W C 2.004 178.448 176.519 -0.126 0.000 1.151 29 W CA -0.245 57.014 57.345 -0.143 0.000 1.765 29 W CB 0.646 30.027 29.460 -0.132 0.000 1.085 29 W HN 0.446 nan 8.180 nan 0.000 0.596 30 Q N 1.371 121.183 119.800 0.019 0.000 2.135 30 Q HA -0.184 4.173 4.340 0.027 0.000 0.204 30 Q C 1.856 177.771 176.000 -0.142 0.000 0.981 30 Q CA 1.790 57.565 55.803 -0.047 0.000 0.856 30 Q CB -0.045 28.649 28.738 -0.073 0.000 0.902 30 Q HN 0.165 nan 8.270 nan 0.000 0.425 31 K N -1.143 119.095 120.400 -0.271 0.000 2.057 31 K HA -0.114 4.223 4.320 0.027 0.000 0.206 31 K C 1.934 178.312 176.600 -0.370 0.000 1.050 31 K CA 1.107 57.043 56.287 -0.585 0.000 0.935 31 K CB -0.298 31.488 32.500 -1.189 0.000 0.715 31 K HN 0.211 nan 8.250 nan 0.000 0.439 32 F N 2.115 121.932 119.950 -0.221 0.000 2.102 32 F HA -0.145 4.399 4.527 0.028 0.000 0.298 32 F C 1.840 177.565 175.800 -0.126 0.000 1.105 32 F CA 1.248 59.234 58.000 -0.023 0.000 1.239 32 F CB -0.292 38.736 39.000 0.046 0.000 0.991 32 F HN -0.119 nan 8.300 nan 0.000 0.474 33 L N -0.289 120.832 121.223 -0.170 0.000 2.083 33 L HA -0.181 4.175 4.340 0.027 0.000 0.209 33 L C 0.942 177.639 176.870 -0.287 0.000 1.083 33 L CA 0.730 55.398 54.840 -0.286 0.000 0.752 33 L CB -0.868 41.130 42.059 -0.102 0.000 0.899 33 L HN 0.055 nan 8.230 nan 0.000 0.433 37 T N -2.977 111.591 114.554 0.023 0.000 2.860 37 T HA 0.173 4.540 4.350 0.027 0.000 0.299 37 T C 0.857 175.621 174.700 0.107 0.000 1.045 37 T CA -0.497 61.649 62.100 0.077 0.000 1.071 37 T CB 1.275 70.215 68.868 0.119 0.000 0.985 37 T HN 0.619 nan 8.240 nan 0.000 0.537 38 E N 1.093 121.341 120.200 0.080 0.000 2.204 38 E HA -0.090 4.277 4.350 0.027 0.000 0.194 38 E C 1.298 177.969 176.600 0.117 0.000 0.989 38 E CA 1.078 57.527 56.400 0.081 0.000 0.824 38 E CB -0.222 29.510 29.700 0.053 0.000 0.756 38 E HN 0.901 nan 8.360 nan 0.000 0.477 39 D N -0.462 120.014 120.400 0.127 0.000 2.358 39 D HA -0.069 4.587 4.640 0.027 0.000 0.224 39 D C 0.238 176.631 176.300 0.156 0.000 1.123 39 D CA -0.671 53.398 54.000 0.115 0.000 0.833 39 D CB -1.047 39.799 40.800 0.076 0.000 0.946 39 D HN -0.081 nan 8.370 nan 0.000 0.505 40 F N 3.103 123.092 119.950 0.065 0.000 2.623 40 F HA 0.182 4.725 4.527 0.027 0.000 0.383 40 F C 0.526 176.414 175.800 0.146 0.000 1.077 40 F CA 0.269 58.329 58.000 0.100 0.000 1.268 40 F CB 0.573 39.623 39.000 0.083 0.000 1.053 40 F HN -0.001 nan 8.300 nan 0.000 0.571 41 T N 4.615 118.814 114.554 -0.592 0.000 2.916 41 T HA 0.766 5.133 4.350 0.027 0.000 0.292 41 T C -0.998 173.343 174.700 -0.599 0.000 1.055 41 T CA -0.746 61.087 62.100 -0.445 0.000 1.009 41 T CB 1.825 70.567 68.868 -0.210 0.000 1.118 41 T HN 0.687 nan 8.240 nan 0.000 0.497 42 F N -1.189 118.496 119.950 -0.441 0.000 2.591 42 F HA 0.823 5.365 4.527 0.026 0.000 0.309 42 F C -1.813 173.942 175.800 -0.075 0.000 1.098 42 F CA -2.200 55.685 58.000 -0.192 0.000 0.937 42 F CB 1.006 39.870 39.000 -0.226 0.000 1.250 42 F HN 0.763 nan 8.300 nan 0.000 0.447 43 W N 4.330 125.646 121.300 0.025 0.000 2.529 43 W HA 0.695 5.369 4.660 0.023 0.000 0.321 43 W C -1.849 174.689 176.519 0.033 0.000 1.047 43 W CA -0.825 56.448 57.345 -0.121 0.000 1.216 43 W CB 1.967 31.321 29.460 -0.177 0.000 1.357 43 W HN 0.594 nan 8.180 nan 0.000 0.489 44 F N 6.472 126.420 119.950 -0.003 0.000 2.588 44 F HA 0.617 5.163 4.527 0.032 0.000 0.310 44 F C -2.255 173.563 175.800 0.030 0.000 1.082 44 F CA -2.608 55.422 58.000 0.050 0.000 0.929 44 F CB 1.597 40.614 39.000 0.028 0.000 1.254 44 F HN 0.091 nan 8.300 nan 0.000 0.455 48 E N -0.730 119.496 120.200 0.044 0.000 2.118 48 E HA -0.089 4.277 4.350 0.027 0.000 0.195 48 E C 1.085 177.451 176.600 -0.390 0.000 0.992 48 E CA 1.426 57.664 56.400 -0.269 0.000 0.804 48 E CB -0.173 29.184 29.700 -0.571 0.000 0.741 48 E HN 0.304 nan 8.360 nan 0.000 0.458 49 F N 0.050 120.010 119.950 0.017 0.000 2.639 49 F HA 0.179 4.721 4.527 0.025 0.000 0.300 49 F C 0.499 176.295 175.800 -0.007 0.000 1.109 49 F CA -0.412 57.560 58.000 -0.047 0.000 1.335 49 F CB -0.234 38.721 39.000 -0.075 0.000 1.014 49 F HN 0.055 nan 8.300 nan 0.000 0.537 50 H N 0.599 119.730 119.070 0.101 0.000 3.001 50 H HA 0.406 4.978 4.556 0.027 0.000 0.334 50 H C 0.895 175.995 175.328 -0.379 0.000 1.034 50 H CA 0.821 56.855 56.048 -0.022 0.000 1.420 50 H CB 0.189 29.942 29.762 -0.016 0.000 1.405 50 H HN 0.448 nan 8.280 nan 0.000 0.593 51 G N 2.595 110.432 108.800 -1.604 0.000 2.527 51 G HA2 -0.248 3.728 3.960 0.027 0.000 0.227 51 G HA3 -0.248 3.728 3.960 0.027 0.000 0.227 51 G C -0.940 172.674 174.900 -2.144 0.000 1.291 51 G CA -0.333 43.311 45.100 -2.426 0.000 0.904 51 G HN 0.854 nan 8.290 nan 0.000 0.577 52 L N 1.953 122.201 121.223 -1.624 0.000 2.290 52 L HA 0.605 4.961 4.340 0.027 0.000 0.284 52 L C 0.111 176.531 176.870 -0.750 0.000 1.078 52 L CA -0.472 53.740 54.840 -1.046 0.000 0.815 52 L CB 0.581 42.345 42.059 -0.492 0.000 1.162 52 L HN 0.608 nan 8.230 nan 0.000 0.435 53 N N 4.167 122.348 118.700 -0.866 0.000 2.284 53 N HA 0.486 5.242 4.740 0.027 0.000 0.300 53 N C -1.506 173.668 175.510 -0.560 0.000 1.047 53 N CA -0.498 52.033 53.050 -0.866 0.000 0.821 53 N CB 2.537 39.940 38.487 -1.806 0.000 1.337 53 N HN 0.308 nan 8.380 nan 0.000 0.482 54 V N 0.786 120.556 119.914 -0.241 0.000 2.495 54 V HA 0.768 4.905 4.120 0.027 0.000 0.298 54 V C 0.544 176.685 176.094 0.079 0.000 1.031 54 V CA -0.355 61.902 62.300 -0.072 0.000 0.871 54 V CB 0.972 32.755 31.823 -0.068 0.000 0.988 54 V HN 0.987 nan 8.190 nan 0.000 0.432 55 G N 4.374 113.280 108.800 0.177 0.000 2.730 55 G HA2 -0.153 3.823 3.960 0.027 0.000 0.686 55 G HA3 -0.153 3.823 3.960 0.027 0.000 0.686 55 G C 0.036 175.124 174.900 0.314 0.000 1.343 55 G CA 0.010 45.246 45.100 0.226 0.000 0.826 55 G HN 0.702 nan 8.290 nan 0.000 0.582 56 K N 0.150 120.678 120.400 0.214 0.000 2.228 56 K HA 0.061 4.397 4.320 0.027 0.000 0.202 56 K C 2.575 179.241 176.600 0.110 0.000 1.051 56 K CA 1.448 57.817 56.287 0.137 0.000 0.960 56 K CB 0.027 32.550 32.500 0.039 0.000 0.743 56 K HN 0.449 nan 8.250 nan 0.000 0.458 57 E N 0.828 121.095 120.200 0.112 0.000 2.051 57 E HA -0.182 4.184 4.350 0.027 0.000 0.192 57 E C 1.907 178.588 176.600 0.135 0.000 0.991 57 E CA 1.357 57.815 56.400 0.097 0.000 0.799 57 E CB -0.220 29.529 29.700 0.081 0.000 0.748 57 E HN 0.275 nan 8.360 nan 0.000 0.449 58 R N 0.936 121.551 120.500 0.192 0.000 2.120 58 R HA 0.021 4.378 4.340 0.027 0.000 0.234 58 R C 2.211 178.697 176.300 0.310 0.000 1.123 58 R CA 1.582 57.855 56.100 0.288 0.000 0.975 58 R CB -0.818 29.665 30.300 0.305 0.000 0.866 58 R HN 0.283 nan 8.270 nan 0.000 0.446 59 A N 0.676 123.641 122.820 0.242 0.000 1.877 59 A HA -0.196 4.141 4.320 0.027 0.000 0.216 59 A C 2.113 179.642 177.584 -0.091 0.000 1.186 59 A CA 1.775 53.745 52.037 -0.110 0.000 0.620 59 A CB -0.582 18.449 19.000 0.052 0.000 0.822 59 A HN 0.418 nan 8.150 nan 0.000 0.443 60 K N -0.100 120.321 120.400 0.034 0.000 2.063 60 K HA -0.205 4.131 4.320 0.027 0.000 0.208 60 K C 1.904 178.490 176.600 -0.022 0.000 1.048 60 K CA 1.760 58.065 56.287 0.030 0.000 0.928 60 K CB -0.187 32.344 32.500 0.051 0.000 0.713 60 K HN 0.656 nan 8.250 nan 0.000 0.442 61 E N -0.234 119.987 120.200 0.034 0.000 2.038 61 E HA -0.220 4.146 4.350 0.027 0.000 0.195 61 E C 1.873 178.425 176.600 -0.081 0.000 1.000 61 E CA 1.437 57.891 56.400 0.090 0.000 0.803 61 E CB -0.291 29.566 29.700 0.261 0.000 0.750 61 E HN 0.306 nan 8.360 nan 0.000 0.448 62 F N 0.983 120.587 119.950 -0.577 0.000 2.069 62 F HA -0.240 4.302 4.527 0.025 0.000 0.298 62 F C 1.875 177.100 175.800 -0.959 0.000 1.113 62 F CA 1.485 58.683 58.000 -1.337 0.000 1.214 62 F CB -0.359 37.631 39.000 -1.684 0.000 0.978 62 F HN -0.089 nan 8.300 nan 0.000 0.474 63 F N 0.457 119.838 119.950 -0.948 0.000 2.234 63 F HA -0.108 4.435 4.527 0.027 0.000 0.299 63 F C 2.577 177.817 175.800 -0.934 0.000 1.087 63 F CA 1.669 58.828 58.000 -1.401 0.000 1.340 63 F CB -1.505 36.383 39.000 -1.854 0.000 1.031 63 F HN -0.100 nan 8.300 nan 0.000 0.500 64 T N -0.932 113.423 114.554 -0.332 0.000 2.788 64 T HA -0.265 4.101 4.350 0.027 0.000 0.268 64 T C 1.724 176.398 174.700 -0.043 0.000 1.044 64 T CA 1.551 63.609 62.100 -0.070 0.000 1.139 64 T CB -0.648 68.234 68.868 0.024 0.000 0.867 64 T HN 0.338 nan 8.240 nan 0.000 0.454 65 Y N 1.848 121.997 120.300 -0.252 0.000 2.200 65 Y HA -0.104 4.461 4.550 0.025 0.000 0.290 65 Y C 2.235 178.010 175.900 -0.207 0.000 1.137 65 Y CA 0.474 58.471 58.100 -0.172 0.000 1.163 65 Y CB -0.707 37.665 38.460 -0.147 0.000 0.988 65 Y HN -0.028 nan 8.280 nan 0.000 0.518 66 V N -0.597 118.982 119.914 -0.557 0.000 2.287 66 V HA -0.305 3.831 4.120 0.027 0.000 0.248 66 V C 2.371 178.366 176.094 -0.165 0.000 1.053 66 V CA 2.361 64.348 62.300 -0.522 0.000 1.027 66 V CB -0.869 30.581 31.823 -0.622 0.000 0.646 66 V HN 0.418 nan 8.190 nan 0.000 0.447 67 S N -0.360 115.323 115.700 -0.030 0.000 2.489 67 S HA -0.122 4.364 4.470 0.027 0.000 0.228 67 S C 1.844 176.532 174.600 0.148 0.000 0.995 67 S CA 1.005 59.296 58.200 0.152 0.000 0.934 67 S CB -0.230 63.135 63.200 0.276 0.000 0.771 67 S HN 0.900 nan 8.310 nan 0.000 0.522 68 E N 1.176 121.411 120.200 0.058 0.000 2.160 68 E HA -0.098 4.268 4.350 0.027 0.000 0.195 68 E C 1.264 177.896 176.600 0.052 0.000 0.991 68 E CA 1.553 57.999 56.400 0.077 0.000 0.810 68 E CB -0.218 29.520 29.700 0.064 0.000 0.742 68 E HN 0.273 nan 8.360 nan 0.000 0.466 69 S N -0.635 115.039 115.700 -0.044 0.000 2.539 69 S HA 0.218 4.705 4.470 0.027 0.000 0.221 69 S C -0.500 173.750 174.600 -0.583 0.000 0.987 69 S CA -0.522 57.488 58.200 -0.316 0.000 0.929 69 S CB 0.175 63.274 63.200 -0.168 0.000 0.832 69 S HN 0.162 nan 8.310 nan 0.000 0.492 70 F N 1.921 121.790 119.950 -0.135 0.000 2.359 70 F HA 0.353 4.894 4.527 0.024 0.000 0.355 70 F C 1.215 176.998 175.800 -0.027 0.000 1.132 70 F CA -0.649 57.296 58.000 -0.091 0.000 1.246 70 F CB -0.198 38.781 39.000 -0.035 0.000 1.569 70 F HN 0.258 nan 8.300 nan 0.000 0.561 71 H N -0.220 118.887 119.070 0.062 0.000 2.489 71 H HA -0.093 4.481 4.556 0.029 0.000 0.293 71 H C 1.558 176.914 175.328 0.047 0.000 1.066 71 H CA 1.440 57.508 56.048 0.032 0.000 1.305 71 H CB 0.323 30.076 29.762 -0.015 0.000 1.386 71 H HN 0.489 nan 8.280 nan 0.000 0.551 72 T N -2.370 112.293 114.554 0.181 0.000 3.200 72 T HA 0.467 4.834 4.350 0.027 0.000 0.284 72 T C 0.870 175.628 174.700 0.096 0.000 1.009 72 T CA -0.089 62.079 62.100 0.113 0.000 0.907 72 T CB 0.591 69.513 68.868 0.090 0.000 1.120 72 T HN 0.572 nan 8.240 nan 0.000 0.534 73 G N 1.472 110.356 108.800 0.139 0.000 2.760 73 G HA2 -0.068 3.909 3.960 0.027 0.000 0.246 73 G HA3 -0.068 3.909 3.960 0.027 0.000 0.246 73 G C -0.852 174.075 174.900 0.044 0.000 1.359 73 G CA -0.576 44.563 45.100 0.065 0.000 0.861 73 G HN 0.614 nan 8.290 nan 0.000 0.541 74 I N 0.811 121.300 120.570 -0.135 0.000 2.433 74 I HA 0.355 4.542 4.170 0.027 0.000 0.292 74 I C 0.046 176.090 176.117 -0.123 0.000 1.001 74 I CA -0.805 60.389 61.300 -0.175 0.000 1.119 74 I CB 1.842 39.624 38.000 -0.364 0.000 1.289 74 I HN 0.380 nan 8.210 nan 0.000 0.438 75 Q N 5.713 125.488 119.800 -0.041 0.000 2.245 75 Q HA 0.541 4.897 4.340 0.027 0.000 0.256 75 Q C -0.568 175.435 176.000 0.005 0.000 0.942 75 Q CA -0.623 55.160 55.803 -0.034 0.000 0.896 75 Q CB 2.810 31.550 28.738 0.004 0.000 1.272 75 Q HN 0.553 nan 8.270 nan 0.000 0.442 76 I N 1.889 122.447 120.570 -0.019 0.000 2.291 76 I HA 0.054 4.241 4.170 0.027 0.000 0.292 76 I C 1.014 177.184 176.117 0.088 0.000 1.064 76 I CA 0.040 61.373 61.300 0.054 0.000 1.269 76 I CB 0.895 38.868 38.000 -0.045 0.000 1.418 76 I HN 0.527 nan 8.210 nan 0.000 0.485 77 S N 3.437 119.214 115.700 0.128 0.000 2.387 77 S HA -0.034 4.452 4.470 0.027 0.000 0.226 77 S C 0.629 175.294 174.600 0.109 0.000 1.026 77 S CA 0.685 58.945 58.200 0.099 0.000 0.972 77 S CB 0.039 63.293 63.200 0.090 0.000 0.814 77 S HN 0.819 nan 8.310 nan 0.000 0.477 78 S N 0.080 115.875 115.700 0.158 0.000 2.535 78 S HA 0.607 5.093 4.470 0.027 0.000 0.272 78 S C -1.449 173.293 174.600 0.237 0.000 1.149 78 S CA -0.952 57.343 58.200 0.158 0.000 0.888 78 S CB 1.618 64.888 63.200 0.118 0.000 1.110 78 S HN 0.098 nan 8.310 nan 0.000 0.463 79 L N 2.451 123.802 121.223 0.212 0.000 2.277 79 L HA 0.617 4.974 4.340 0.027 0.000 0.284 79 L C -0.144 176.817 176.870 0.152 0.000 1.028 79 L CA 0.014 54.998 54.840 0.239 0.000 0.835 79 L CB 0.700 42.903 42.059 0.239 0.000 1.215 79 L HN 0.844 nan 8.230 nan 0.000 0.425 80 D N 3.990 124.469 120.400 0.132 0.000 2.323 80 D HA 0.165 4.822 4.640 0.027 0.000 0.218 80 D C 0.077 176.394 176.300 0.028 0.000 0.973 80 D CA 0.681 54.723 54.000 0.071 0.000 0.890 80 D CB 0.532 41.367 40.800 0.060 0.000 1.011 80 D HN 0.453 nan 8.370 nan 0.000 0.499 81 R N 0.169 120.673 120.500 0.007 0.000 2.548 81 R HA 0.546 4.902 4.340 0.027 0.000 0.280 81 R C -1.443 174.776 176.300 -0.135 0.000 1.061 81 R CA -0.484 55.583 56.100 -0.055 0.000 0.915 81 R CB 3.090 33.351 30.300 -0.064 0.000 1.210 81 R HN -0.235 nan 8.270 nan 0.000 0.442 82 V N 2.329 122.130 119.914 -0.188 0.000 2.443 82 V HA 0.446 4.583 4.120 0.027 0.000 0.293 82 V C -0.123 175.784 176.094 -0.312 0.000 1.021 82 V CA -0.646 61.419 62.300 -0.393 0.000 0.848 82 V CB 1.818 33.400 31.823 -0.403 0.000 0.998 82 V HN 0.956 nan 8.190 nan 0.000 0.424 83 T N 1.230 115.572 114.554 -0.354 0.000 2.908 83 T HA 0.916 5.282 4.350 0.027 0.000 0.290 83 T C -0.233 174.317 174.700 -0.250 0.000 1.034 83 T CA -0.512 61.445 62.100 -0.238 0.000 1.010 83 T CB 2.126 70.883 68.868 -0.185 0.000 1.068 83 T HN 0.877 nan 8.240 nan 0.000 0.481 84 S N 1.018 116.622 115.700 -0.161 0.000 2.656 84 S HA 0.819 5.305 4.470 0.027 0.000 0.273 84 S C -1.001 173.555 174.600 -0.074 0.000 1.168 84 S CA -0.887 57.239 58.200 -0.123 0.000 0.817 84 S CB 1.658 64.794 63.200 -0.107 0.000 1.146 84 S HN 1.167 nan 8.310 nan 0.000 0.475 85 N N -0.300 118.372 118.700 -0.048 0.000 3.513 85 N HA 0.380 5.136 4.740 0.027 0.000 0.351 85 N C 0.248 175.754 175.510 -0.007 0.000 1.624 85 N CA -0.733 52.301 53.050 -0.027 0.000 0.712 85 N CB -0.431 38.040 38.487 -0.027 0.000 2.106 85 N HN 0.629 nan 8.380 nan 0.000 0.649 86 E N -1.230 118.970 120.200 0.000 0.000 2.204 86 E HA -0.108 4.259 4.350 0.027 0.000 0.195 86 E C 0.331 176.949 176.600 0.029 0.000 0.990 86 E CA 1.990 58.397 56.400 0.012 0.000 0.821 86 E CB -0.104 29.602 29.700 0.010 0.000 0.750 86 E HN 0.805 nan 8.360 nan 0.000 0.477 87 T N -3.812 110.762 114.554 0.033 0.000 2.993 87 T HA 0.105 4.471 4.350 0.027 0.000 0.260 87 T C 0.570 175.317 174.700 0.078 0.000 0.939 87 T CA -0.332 61.803 62.100 0.057 0.000 0.886 87 T CB 0.829 69.731 68.868 0.056 0.000 1.209 87 T HN -0.187 nan 8.240 nan 0.000 0.518 88 T N 1.997 116.582 114.554 0.052 0.000 2.863 88 T HA 0.734 5.101 4.350 0.027 0.000 0.285 88 T C -1.141 173.559 174.700 -0.000 0.000 1.009 88 T CA -0.519 61.616 62.100 0.059 0.000 0.989 88 T CB 2.262 71.150 68.868 0.033 0.000 1.004 88 T HN 0.136 nan 8.240 nan 0.000 0.455 89 V N 2.742 122.655 119.914 -0.003 0.000 2.709 89 V HA 0.628 4.765 4.120 0.027 0.000 0.308 89 V C -0.597 175.311 176.094 -0.310 0.000 1.062 89 V CA -0.816 61.359 62.300 -0.208 0.000 0.901 89 V CB 2.053 33.725 31.823 -0.252 0.000 1.003 89 V HN 0.718 nan 8.190 nan 0.000 0.425 90 V N 4.299 123.937 119.914 -0.461 0.000 2.495 90 V HA 0.566 4.703 4.120 0.027 0.000 0.298 90 V C -0.990 174.722 176.094 -0.637 0.000 1.031 90 V CA -0.492 61.575 62.300 -0.389 0.000 0.871 90 V CB 1.751 33.431 31.823 -0.239 0.000 0.988 90 V HN 0.692 nan 8.190 nan 0.000 0.432 91 F N 2.210 121.949 119.950 -0.351 0.000 2.402 91 F HA 0.497 5.040 4.527 0.026 0.000 0.355 91 F C 0.586 176.348 175.800 -0.063 0.000 1.123 91 F CA -0.498 57.288 58.000 -0.357 0.000 1.021 91 F CB 1.393 39.900 39.000 -0.822 0.000 1.160 91 F HN 0.451 nan 8.300 nan 0.000 0.451 92 E N 4.906 125.153 120.200 0.078 0.000 2.109 92 E HA 0.463 4.829 4.350 0.027 0.000 0.278 92 E C -1.016 175.700 176.600 0.194 0.000 0.954 92 E CA -0.572 55.862 56.400 0.057 0.000 0.779 92 E CB 1.412 31.094 29.700 -0.031 0.000 1.093 92 E HN 0.488 nan 8.360 nan 0.000 0.401 93 F N -0.222 119.802 119.950 0.124 0.000 2.650 93 F HA 0.677 5.224 4.527 0.032 0.000 0.320 93 F C -0.881 175.003 175.800 0.140 0.000 1.091 93 F CA -1.423 56.676 58.000 0.165 0.000 0.962 93 F CB 1.322 40.499 39.000 0.296 0.000 1.363 93 F HN 0.055 nan 8.300 nan 0.000 0.482 94 R N 1.191 121.899 120.500 0.346 0.000 2.599 94 R HA 0.501 4.858 4.340 0.027 0.000 0.295 94 R C -1.689 174.799 176.300 0.313 0.000 0.963 94 R CA -0.853 55.361 56.100 0.190 0.000 0.883 94 R CB 1.804 32.169 30.300 0.108 0.000 1.171 94 R HN 0.863 nan 8.270 nan 0.000 0.450 95 D N 1.008 121.538 120.400 0.216 0.000 2.559 95 D HA 0.386 5.042 4.640 0.027 0.000 0.250 95 D C -1.022 175.326 176.300 0.080 0.000 1.135 95 D CA -0.858 53.275 54.000 0.223 0.000 0.955 95 D CB 1.573 42.610 40.800 0.394 0.000 1.442 95 D HN 0.584 nan 8.370 nan 0.000 0.471 96 E N -0.923 119.340 120.200 0.105 0.000 2.380 96 E HA 0.640 5.006 4.350 0.027 0.000 0.281 96 E C -1.071 175.633 176.600 0.173 0.000 0.999 96 E CA -1.327 55.142 56.400 0.115 0.000 0.800 96 E CB 1.641 31.383 29.700 0.070 0.000 1.228 96 E HN 0.789 nan 8.360 nan 0.000 0.436 97 G N 1.133 110.121 108.800 0.312 0.000 2.466 97 G HA2 0.389 4.366 3.960 0.027 0.000 0.291 97 G HA3 0.389 4.366 3.960 0.027 0.000 0.291 97 G C -1.479 173.737 174.900 0.527 0.000 1.460 97 G CA -1.137 44.189 45.100 0.376 0.000 0.791 97 G HN 0.409 nan 8.290 nan 0.000 0.505 98 L N 1.045 122.501 121.223 0.387 0.000 2.313 98 L HA 0.385 4.741 4.340 0.027 0.000 0.282 98 L C -0.499 176.344 176.870 -0.045 0.000 1.092 98 L CA -0.585 54.372 54.840 0.195 0.000 0.831 98 L CB 0.921 43.032 42.059 0.085 0.000 1.159 98 L HN 0.456 nan 8.230 nan 0.000 0.442 99 F N 5.991 125.713 119.950 -0.380 0.000 2.335 99 F HA 0.378 4.922 4.527 0.028 0.000 0.365 99 F C 0.625 176.140 175.800 -0.476 0.000 1.122 99 F CA -1.040 56.447 58.000 -0.855 0.000 1.151 99 F CB 0.003 38.605 39.000 -0.663 0.000 1.282 99 F HN 0.365 nan 8.300 nan 0.000 0.513 100 L N 6.598 127.332 121.223 -0.816 0.000 3.739 100 L HA -0.298 4.059 4.340 0.027 0.000 0.442 100 L C 1.218 177.888 176.870 -0.334 0.000 1.241 100 L CA 0.837 55.304 54.840 -0.623 0.000 0.819 100 L CB -1.906 39.705 42.059 -0.747 0.000 1.679 100 L HN 1.083 nan 8.230 nan 0.000 0.889 101 G N -1.348 107.326 108.800 -0.210 0.000 2.179 101 G HA2 -0.305 3.672 3.960 0.027 0.000 0.260 101 G HA3 -0.305 3.672 3.960 0.027 0.000 0.260 101 G C 0.193 175.068 174.900 -0.042 0.000 0.977 101 G CA 0.634 45.684 45.100 -0.083 0.000 0.641 101 G HN 0.419 nan 8.290 nan 0.000 0.533 102 K N 1.547 121.916 120.400 -0.052 0.000 2.159 102 K HA 0.576 4.912 4.320 0.027 0.000 0.266 102 K C -2.390 174.289 176.600 0.131 0.000 0.975 102 K CA -2.214 54.094 56.287 0.036 0.000 0.865 102 K CB 1.918 34.444 32.500 0.042 0.000 1.087 102 K HN 0.010 nan 8.250 nan 0.000 0.446 103 P HA -0.039 nan 4.420 nan 0.000 0.275 103 P C -1.378 176.058 177.300 0.227 0.000 1.276 103 P CA -0.067 63.132 63.100 0.164 0.000 0.782 103 P CB 0.082 31.842 31.700 0.099 0.000 0.851 104 Y N 4.606 125.013 120.300 0.178 0.000 2.328 104 Y HA 0.470 5.034 4.550 0.025 0.000 0.337 104 Y C -0.338 175.637 175.900 0.126 0.000 1.008 104 Y CA -0.399 57.803 58.100 0.171 0.000 1.129 104 Y CB 1.472 40.114 38.460 0.302 0.000 1.185 104 Y HN 0.224 nan 8.280 nan 0.000 0.476 105 K N 4.962 125.062 120.400 -0.499 0.000 2.468 105 K HA 0.419 4.755 4.320 0.027 0.000 0.252 105 K C -1.525 174.683 176.600 -0.654 0.000 0.932 105 K CA -1.131 54.880 56.287 -0.459 0.000 0.794 105 K CB 1.901 34.295 32.500 -0.176 0.000 1.241 105 K HN 0.604 nan 8.250 nan 0.000 0.428 106 N N 0.860 119.264 118.700 -0.493 0.000 2.825 106 N HA 0.404 5.160 4.740 0.027 0.000 0.253 106 N C -1.654 173.761 175.510 -0.157 0.000 1.426 106 N CA -0.727 52.118 53.050 -0.342 0.000 0.851 106 N CB 1.910 40.155 38.487 -0.403 0.000 1.470 106 N HN 0.411 nan 8.380 nan 0.000 0.517 107 R N 0.481 120.907 120.500 -0.123 0.000 2.514 107 R HA 0.747 5.103 4.340 0.027 0.000 0.301 107 R C -1.008 175.208 176.300 -0.140 0.000 0.962 107 R CA -0.831 55.197 56.100 -0.121 0.000 0.882 107 R CB 1.599 31.857 30.300 -0.070 0.000 1.143 107 R HN 0.243 nan 8.270 nan 0.000 0.452 108 V N 0.995 120.698 119.914 -0.352 0.000 2.925 108 V HA 0.689 4.825 4.120 0.027 0.000 0.311 108 V C -0.831 175.024 176.094 -0.398 0.000 1.104 108 V CA -1.064 61.015 62.300 -0.367 0.000 0.954 108 V CB 2.077 33.550 31.823 -0.584 0.000 1.022 108 V HN 0.895 nan 8.190 nan 0.000 0.427 109 A N 2.908 125.688 122.820 -0.067 0.000 2.330 109 A HA 0.877 5.213 4.320 0.027 0.000 0.313 109 A C -1.023 176.673 177.584 0.186 0.000 1.124 109 A CA -0.572 51.479 52.037 0.023 0.000 0.774 109 A CB 1.595 20.575 19.000 -0.034 0.000 1.198 109 A HN 0.716 nan 8.150 nan 0.000 0.465 110 V N 1.837 121.867 119.914 0.193 0.000 2.459 110 V HA 0.651 4.787 4.120 0.027 0.000 0.295 110 V C 0.294 176.349 176.094 -0.065 0.000 1.029 110 V CA -0.336 61.992 62.300 0.046 0.000 0.874 110 V CB 1.829 33.657 31.823 0.008 0.000 0.985 110 V HN 0.902 nan 8.190 nan 0.000 0.438 111 S N 4.844 120.516 115.700 -0.046 0.000 2.519 111 S HA 0.785 5.271 4.470 0.027 0.000 0.309 111 S C -1.220 173.513 174.600 0.222 0.000 1.100 111 S CA -0.423 57.791 58.200 0.023 0.000 1.059 111 S CB 0.398 63.678 63.200 0.133 0.000 1.008 111 S HN 0.350 nan 8.310 nan 0.000 0.478 112 F N 2.276 122.350 119.950 0.206 0.000 2.480 112 F HA 0.525 5.068 4.527 0.028 0.000 0.329 112 F C 0.349 176.264 175.800 0.191 0.000 1.091 112 F CA -1.626 56.534 58.000 0.266 0.000 0.972 112 F CB 1.245 40.454 39.000 0.348 0.000 1.150 112 F HN 0.402 nan 8.300 nan 0.000 0.467 113 D N 1.073 121.703 120.400 0.383 0.000 2.163 113 D HA 0.531 5.188 4.640 0.027 0.000 0.248 113 D C -0.699 175.747 176.300 0.243 0.000 1.035 113 D CA -0.117 54.032 54.000 0.248 0.000 0.872 113 D CB 2.112 43.017 40.800 0.176 0.000 1.183 113 D HN 0.094 nan 8.370 nan 0.000 0.445 114 V N 2.608 122.637 119.914 0.191 0.000 2.483 114 V HA 0.482 4.618 4.120 0.027 0.000 0.295 114 V C 0.096 176.261 176.094 0.119 0.000 1.035 114 V CA -0.733 61.664 62.300 0.161 0.000 0.896 114 V CB 1.735 33.654 31.823 0.160 0.000 0.986 114 V HN 0.379 nan 8.190 nan 0.000 0.447 115 R N 2.864 123.428 120.500 0.106 0.000 2.467 115 R HA 0.552 4.908 4.340 0.027 0.000 0.299 115 R C 0.644 176.987 176.300 0.073 0.000 1.120 115 R CA 0.631 56.781 56.100 0.084 0.000 0.940 115 R CB 1.119 31.468 30.300 0.082 0.000 1.161 115 R HN 1.070 nan 8.270 nan 0.000 0.506 116 G N 3.931 112.772 108.800 0.068 0.000 2.565 116 G HA2 -0.405 3.571 3.960 0.027 0.000 0.295 116 G HA3 -0.405 3.571 3.960 0.027 0.000 0.295 116 G C 0.191 175.131 174.900 0.068 0.000 1.165 116 G CA 0.584 45.721 45.100 0.062 0.000 0.977 116 G HN 0.761 nan 8.290 nan 0.000 0.546 117 D N 1.460 121.896 120.400 0.060 0.000 2.342 117 D HA 0.282 4.938 4.640 0.027 0.000 0.221 117 D C 0.783 177.117 176.300 0.057 0.000 1.101 117 D CA 0.591 54.628 54.000 0.063 0.000 0.837 117 D CB 0.241 41.074 40.800 0.056 0.000 0.938 117 D HN 0.652 nan 8.370 nan 0.000 0.508 118 K N -0.293 120.140 120.400 0.054 0.000 2.409 118 K HA 0.612 4.948 4.320 0.027 0.000 0.252 118 K C -0.654 175.979 176.600 0.055 0.000 1.036 118 K CA -0.946 55.360 56.287 0.032 0.000 0.871 118 K CB 2.374 34.884 32.500 0.017 0.000 1.374 118 K HN -0.131 nan 8.250 nan 0.000 0.459 119 I N 1.498 122.078 120.570 0.017 0.000 2.378 119 I HA 0.138 4.325 4.170 0.027 0.000 0.291 119 I C 0.760 177.005 176.117 0.213 0.000 0.992 119 I CA -0.628 60.718 61.300 0.078 0.000 1.154 119 I CB 1.196 39.145 38.000 -0.085 0.000 1.315 119 I HN 0.829 nan 8.210 nan 0.000 0.448 120 C N 1.685 121.144 119.300 0.264 0.000 3.065 120 C HA 0.470 4.947 4.460 0.027 0.000 0.285 120 C C 0.809 175.928 174.990 0.215 0.000 1.257 120 C CA -0.190 58.994 59.018 0.276 0.000 1.691 120 C CB -1.387 26.449 27.740 0.160 0.000 2.089 120 C HN 0.775 nan 8.230 nan 0.000 0.630 121 S N -1.019 114.819 115.700 0.230 0.000 2.587 121 S HA 0.666 5.153 4.470 0.027 0.000 0.269 121 S C -1.622 173.190 174.600 0.352 0.000 1.154 121 S CA -0.395 57.825 58.200 0.033 0.000 0.824 121 S CB 1.636 64.865 63.200 0.048 0.000 1.118 121 S HN 0.819 nan 8.310 nan 0.000 0.462 122 Y N 0.551 120.936 120.300 0.140 0.000 2.470 122 Y HA 0.750 5.316 4.550 0.026 0.000 0.341 122 Y C -1.334 174.766 175.900 0.334 0.000 1.021 122 Y CA -0.655 57.711 58.100 0.445 0.000 1.025 122 Y CB 1.755 40.625 38.460 0.684 0.000 1.266 122 Y HN 0.975 nan 8.280 nan 0.000 0.448 123 R N 4.150 124.727 120.500 0.128 0.000 2.538 123 R HA 0.355 4.711 4.340 0.027 0.000 0.292 123 R C -1.623 174.564 176.300 -0.190 0.000 1.008 123 R CA -0.940 55.177 56.100 0.029 0.000 0.896 123 R CB 2.410 32.700 30.300 -0.017 0.000 1.187 123 R HN 0.741 nan 8.270 nan 0.000 0.440 124 E N 2.825 122.939 120.200 -0.142 0.000 2.171 124 E HA 0.359 4.726 4.350 0.027 0.000 0.271 124 E C -1.412 174.967 176.600 -0.369 0.000 0.916 124 E CA -0.660 55.716 56.400 -0.041 0.000 0.774 124 E CB 1.043 30.997 29.700 0.423 0.000 1.128 124 E HN 0.427 nan 8.360 nan 0.000 0.403 125 Y N 2.610 122.887 120.300 -0.039 0.000 2.462 125 Y HA 0.413 4.977 4.550 0.023 0.000 0.346 125 Y C -0.745 175.199 175.900 0.074 0.000 0.976 125 Y CA -1.022 57.004 58.100 -0.123 0.000 1.044 125 Y CB 1.083 39.485 38.460 -0.097 0.000 1.230 125 Y HN 0.391 nan 8.280 nan 0.000 0.455 126 F N 0.871 120.882 119.950 0.101 0.000 2.408 126 F HA 0.527 5.066 4.527 0.019 0.000 0.344 126 F C 1.025 176.844 175.800 0.031 0.000 1.112 126 F CA -1.714 56.318 58.000 0.052 0.000 1.096 126 F CB 1.379 40.406 39.000 0.043 0.000 1.129 126 F HN 0.741 nan 8.300 nan 0.000 0.486 127 G N 0.322 109.227 108.800 0.174 0.000 3.062 127 G HA2 0.252 4.228 3.960 0.027 0.000 0.228 127 G HA3 0.252 4.228 3.960 0.027 0.000 0.228 127 G C 0.402 175.323 174.900 0.035 0.000 1.094 127 G CA 0.332 45.472 45.100 0.067 0.000 0.782 127 G HN 0.607 nan 8.290 nan 0.000 0.541 128 S N -0.414 115.303 115.700 0.028 0.000 3.132 128 S HA 0.412 4.899 4.470 0.027 0.000 0.322 128 S C -0.572 174.026 174.600 -0.004 0.000 1.124 128 S CA 0.302 58.498 58.200 -0.006 0.000 0.906 128 S CB 1.299 64.468 63.200 -0.052 0.000 1.349 128 S HN 0.111 nan 8.310 nan 0.000 0.686 129 D N -0.790 119.591 120.400 -0.033 0.000 2.440 129 D HA 0.307 4.963 4.640 0.027 0.000 0.216 129 D C 1.050 177.327 176.300 -0.038 0.000 1.150 129 D CA 0.747 54.738 54.000 -0.014 0.000 0.832 129 D CB -0.122 40.681 40.800 0.006 0.000 0.992 129 D HN 1.012 nan 8.370 nan 0.000 0.502 130 G N 0.951 109.677 108.800 -0.123 0.000 2.184 130 G HA2 -0.373 3.603 3.960 0.027 0.000 0.264 130 G HA3 -0.373 3.603 3.960 0.027 0.000 0.264 130 G C 1.013 175.819 174.900 -0.157 0.000 0.975 130 G CA 0.605 45.597 45.100 -0.180 0.000 0.642 130 G HN 0.464 nan 8.290 nan 0.000 0.536 131 K N -0.263 120.079 120.400 -0.096 0.000 2.402 131 K HA 0.364 4.700 4.320 0.027 0.000 0.203 131 K C 0.665 177.230 176.600 -0.058 0.000 1.077 131 K CA 0.864 57.125 56.287 -0.043 0.000 1.051 131 K CB 0.908 33.407 32.500 -0.001 0.000 0.907 131 K HN 0.753 nan 8.250 nan 0.000 0.554 132 S N 0.858 116.503 115.700 -0.092 0.000 2.567 132 S HA 0.481 4.968 4.470 0.027 0.000 0.270 132 S C -1.511 173.040 174.600 -0.082 0.000 1.152 132 S CA -1.102 57.059 58.200 -0.065 0.000 0.835 132 S CB 1.633 64.812 63.200 -0.035 0.000 1.115 132 S HN 0.222 nan 8.310 nan 0.000 0.459 133 N N 0.000 118.667 118.700 -0.055 0.000 1.763 133 N HA 0.000 4.756 4.740 0.027 0.000 0.220 133 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 133 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 133 N HN 0.000 nan 8.380 nan 0.000 0.667