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 1mno_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTNLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.862 174.900 -0.064 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 L N 1.136 122.287 121.223 -0.121 0.000 2.334 2 L HA 0.719 5.058 4.340 -0.001 0.000 0.272 2 L C 1.332 178.122 176.870 -0.134 0.000 1.020 2 L CA -0.520 54.123 54.840 -0.329 0.000 0.812 2 L CB 1.804 43.232 42.059 -1.051 0.000 1.264 2 L HN 0.846 nan 8.230 nan 0.000 0.439 3 S N -0.543 115.085 115.700 -0.120 0.000 2.608 3 S HA 0.129 4.598 4.470 -0.001 0.000 0.261 3 S C 0.536 175.188 174.600 0.087 0.000 1.314 3 S CA -0.450 57.750 58.200 -0.000 0.000 0.992 3 S CB 0.561 63.750 63.200 -0.017 0.000 0.935 3 S HN 0.597 nan 8.310 nan 0.000 0.564 4 D N 1.371 121.856 120.400 0.141 0.000 2.117 4 D HA 0.040 4.679 4.640 -0.001 0.000 0.197 4 D C 2.164 178.556 176.300 0.154 0.000 0.987 4 D CA 1.646 55.764 54.000 0.196 0.000 0.829 4 D CB -1.101 39.773 40.800 0.124 0.000 0.961 4 D HN 0.745 nan 8.370 nan 0.000 0.460 5 G N 0.802 109.648 108.800 0.077 0.000 2.491 5 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.218 5 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.218 5 G C 1.546 176.463 174.900 0.029 0.000 1.180 5 G CA 0.858 45.986 45.100 0.047 0.000 0.774 5 G HN 0.298 nan 8.290 nan 0.000 0.562 6 E N -0.411 119.767 120.200 -0.038 0.000 2.051 6 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 6 E C 2.242 178.777 176.600 -0.108 0.000 0.991 6 E CA 0.947 57.268 56.400 -0.131 0.000 0.799 6 E CB -0.231 29.313 29.700 -0.260 0.000 0.748 6 E HN 0.720 nan 8.360 nan 0.000 0.449 7 W N 0.951 122.260 121.300 0.015 0.000 2.363 7 W HA -0.210 4.449 4.660 -0.001 0.000 0.296 7 W C 2.634 179.168 176.519 0.025 0.000 1.212 7 W CA 0.662 58.016 57.345 0.015 0.000 1.260 7 W CB -0.071 29.395 29.460 0.009 0.000 1.131 7 W HN 0.134 nan 8.180 nan 0.000 0.530 8 Q N 0.588 120.536 119.800 0.246 0.000 2.124 8 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 8 Q C 1.975 178.055 176.000 0.133 0.000 0.977 8 Q CA 1.626 57.527 55.803 0.163 0.000 0.850 8 Q CB -0.624 28.182 28.738 0.112 0.000 0.901 8 Q HN 0.349 nan 8.270 nan 0.000 0.429 9 L N -1.066 120.220 121.223 0.105 0.000 2.093 9 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 9 L C 2.188 179.140 176.870 0.138 0.000 1.085 9 L CA 0.757 55.653 54.840 0.093 0.000 0.755 9 L CB -0.418 41.670 42.059 0.047 0.000 0.904 9 L HN 0.120 nan 8.230 nan 0.000 0.435 10 V N 0.205 120.207 119.914 0.147 0.000 2.261 10 V HA -0.301 3.818 4.120 -0.001 0.000 0.246 10 V C 2.354 178.595 176.094 0.246 0.000 1.047 10 V CA 1.738 64.158 62.300 0.200 0.000 1.015 10 V CB -0.392 31.549 31.823 0.197 0.000 0.642 10 V HN 0.352 nan 8.190 nan 0.000 0.446 11 L N 0.298 121.664 121.223 0.238 0.000 2.131 11 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 11 L C 2.395 179.368 176.870 0.172 0.000 1.092 11 L CA 1.835 56.801 54.840 0.209 0.000 0.759 11 L CB -0.820 41.334 42.059 0.158 0.000 0.903 11 L HN 0.465 nan 8.230 nan 0.000 0.435 12 N N 0.245 119.026 118.700 0.135 0.000 2.084 12 N HA -0.161 4.578 4.740 -0.001 0.000 0.190 12 N C 1.731 177.280 175.510 0.065 0.000 1.030 12 N CA 1.316 54.418 53.050 0.087 0.000 0.849 12 N CB -0.105 38.427 38.487 0.075 0.000 1.012 12 N HN -0.007 nan 8.380 nan 0.000 0.423 13 V N -0.238 119.742 119.914 0.111 0.000 2.407 13 V HA -0.181 3.938 4.120 -0.001 0.000 0.248 13 V C 1.959 178.046 176.094 -0.012 0.000 1.055 13 V CA 1.389 63.727 62.300 0.062 0.000 1.049 13 V CB -0.689 31.251 31.823 0.195 0.000 0.662 13 V HN 0.519 nan 8.190 nan 0.000 0.455 14 W N 0.952 122.204 121.300 -0.080 0.000 2.402 14 W HA -0.104 4.555 4.660 -0.001 0.000 0.286 14 W C 2.192 178.620 176.519 -0.152 0.000 1.221 14 W CA 1.249 58.523 57.345 -0.118 0.000 1.257 14 W CB -0.354 29.071 29.460 -0.058 0.000 1.120 14 W HN 0.403 nan 8.180 nan 0.000 0.551 15 G N 1.089 109.868 108.800 -0.034 0.000 2.507 15 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.221 15 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.221 15 G C 1.578 176.328 174.900 -0.251 0.000 1.119 15 G CA 0.925 45.959 45.100 -0.110 0.000 0.751 15 G HN 0.074 nan 8.290 nan 0.000 0.574 16 K N 0.192 120.365 120.400 -0.378 0.000 2.103 16 K HA 0.068 4.387 4.320 -0.001 0.000 0.204 16 K C 2.671 178.877 176.600 -0.656 0.000 1.052 16 K CA 0.581 56.561 56.287 -0.512 0.000 0.945 16 K CB -0.882 31.068 32.500 -0.917 0.000 0.722 16 K HN 0.303 nan 8.250 nan 0.000 0.443 17 V N 1.889 121.208 119.914 -0.992 0.000 2.295 17 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 17 V C 2.041 177.667 176.094 -0.780 0.000 1.049 17 V CA 1.738 63.208 62.300 -1.384 0.000 1.024 17 V CB -0.473 30.188 31.823 -1.937 0.000 0.648 17 V HN 0.378 nan 8.190 nan 0.000 0.447 18 E N 0.260 120.121 120.200 -0.566 0.000 2.265 18 E HA -0.157 4.192 4.350 -0.001 0.000 0.196 18 E C 2.095 178.594 176.600 -0.168 0.000 0.996 18 E CA 1.081 57.322 56.400 -0.265 0.000 0.832 18 E CB -0.255 29.370 29.700 -0.126 0.000 0.756 18 E HN 0.623 nan 8.360 nan 0.000 0.491 19 A N 1.055 123.765 122.820 -0.184 0.000 2.167 19 A HA -0.073 4.247 4.320 -0.001 0.000 0.214 19 A C 0.745 178.303 177.584 -0.042 0.000 1.151 19 A CA 0.785 52.768 52.037 -0.091 0.000 0.735 19 A CB 0.376 19.334 19.000 -0.069 0.000 0.802 19 A HN 0.126 nan 8.150 nan 0.000 0.467 20 D N -1.604 118.767 120.400 -0.049 0.000 3.361 20 D HA 0.169 4.808 4.640 -0.001 0.000 0.246 20 D C 0.620 176.960 176.300 0.067 0.000 1.395 20 D CA -0.121 53.909 54.000 0.050 0.000 0.839 20 D CB -0.229 40.650 40.800 0.132 0.000 1.469 20 D HN -0.137 nan 8.370 nan 0.000 0.636 21 V N 1.141 121.029 119.914 -0.044 0.000 2.287 21 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 21 V C 2.677 178.771 176.094 0.000 0.000 1.053 21 V CA 2.346 64.605 62.300 -0.067 0.000 1.027 21 V CB -0.819 30.972 31.823 -0.053 0.000 0.646 21 V HN 0.539 nan 8.190 nan 0.000 0.447 22 A N 0.491 123.314 122.820 0.005 0.000 1.933 22 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 22 A C 2.406 179.986 177.584 -0.007 0.000 1.175 22 A CA 1.913 53.950 52.037 0.000 0.000 0.628 22 A CB -1.184 17.815 19.000 -0.001 0.000 0.814 22 A HN 0.543 nan 8.150 nan 0.000 0.444 23 G N -1.269 107.530 108.800 -0.002 0.000 2.402 23 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.216 23 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.216 23 G C 1.376 176.212 174.900 -0.106 0.000 1.162 23 G CA 1.244 46.307 45.100 -0.062 0.000 0.777 23 G HN 0.672 nan 8.290 nan 0.000 0.539 24 H N 0.236 119.239 119.070 -0.112 0.000 2.353 24 H HA 0.027 4.583 4.556 -0.001 0.000 0.300 24 H C 2.822 178.080 175.328 -0.117 0.000 1.090 24 H CA 1.405 57.373 56.048 -0.133 0.000 1.327 24 H CB -0.376 29.270 29.762 -0.194 0.000 1.383 24 H HN 0.348 nan 8.280 nan 0.000 0.508 25 G N 0.006 108.818 108.800 0.021 0.000 2.446 25 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.217 25 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.217 25 G C 1.578 176.437 174.900 -0.067 0.000 1.168 25 G CA 0.852 45.940 45.100 -0.021 0.000 0.771 25 G HN 0.440 nan 8.290 nan 0.000 0.551 26 Q N 0.190 119.945 119.800 -0.074 0.000 2.061 26 Q HA -0.175 4.164 4.340 -0.001 0.000 0.204 26 Q C 2.402 178.322 176.000 -0.134 0.000 0.984 26 Q CA 1.842 57.581 55.803 -0.107 0.000 0.846 26 Q CB -0.212 28.471 28.738 -0.092 0.000 0.902 26 Q HN 0.652 nan 8.270 nan 0.000 0.421 27 E N -0.510 119.614 120.200 -0.127 0.000 2.150 27 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 27 E C 2.092 178.613 176.600 -0.132 0.000 0.985 27 E CA 1.179 57.498 56.400 -0.136 0.000 0.814 27 E CB 0.123 29.726 29.700 -0.162 0.000 0.752 27 E HN 0.216 nan 8.360 nan 0.000 0.466 28 V N 1.492 121.338 119.914 -0.113 0.000 2.343 28 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 28 V C 2.267 178.243 176.094 -0.198 0.000 1.051 28 V CA 1.428 63.667 62.300 -0.101 0.000 1.036 28 V CB -0.361 31.438 31.823 -0.040 0.000 0.654 28 V HN 0.266 nan 8.190 nan 0.000 0.451 29 L N -0.823 120.230 121.223 -0.283 0.000 2.056 29 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 29 L C 2.353 178.813 176.870 -0.685 0.000 1.078 29 L CA 1.609 56.076 54.840 -0.621 0.000 0.749 29 L CB -0.457 41.258 42.059 -0.574 0.000 0.901 29 L HN 0.256 nan 8.230 nan 0.000 0.433 30 I N -0.828 119.548 120.570 -0.324 0.000 2.286 30 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 30 I C 2.761 178.805 176.117 -0.122 0.000 1.115 30 I CA 0.828 62.035 61.300 -0.155 0.000 1.392 30 I CB -0.279 37.656 38.000 -0.108 0.000 1.065 30 I HN 0.234 nan 8.210 nan 0.000 0.418 31 R N 0.331 120.749 120.500 -0.136 0.000 2.081 31 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 31 R C 2.175 178.438 176.300 -0.061 0.000 1.131 31 R CA 1.224 57.274 56.100 -0.082 0.000 0.960 31 R CB -1.182 29.082 30.300 -0.061 0.000 0.856 31 R HN 0.273 nan 8.270 nan 0.000 0.436 32 L N 0.315 121.462 121.223 -0.128 0.000 1.970 32 L HA -0.140 4.200 4.340 -0.001 0.000 0.212 32 L C 2.005 178.907 176.870 0.054 0.000 1.071 32 L CA 1.844 56.651 54.840 -0.054 0.000 0.751 32 L CB -0.793 41.133 42.059 -0.222 0.000 0.889 32 L HN -0.021 nan 8.230 nan 0.000 0.432 33 F N 0.013 119.959 119.950 -0.006 0.000 2.269 33 F HA -0.135 4.391 4.527 -0.001 0.000 0.301 33 F C 2.314 178.077 175.800 -0.063 0.000 1.082 33 F CA 0.907 58.886 58.000 -0.034 0.000 1.360 33 F CB -1.022 37.931 39.000 -0.078 0.000 1.041 33 F HN 0.145 nan 8.300 nan 0.000 0.512 34 K N -0.330 120.118 120.400 0.080 0.000 2.211 34 K HA 0.147 4.466 4.320 -0.001 0.000 0.201 34 K C 2.392 178.933 176.600 -0.098 0.000 1.052 34 K CA 1.020 57.301 56.287 -0.010 0.000 0.973 34 K CB -1.037 31.445 32.500 -0.030 0.000 0.766 34 K HN 0.304 nan 8.250 nan 0.000 0.466 35 G N 0.549 109.258 108.800 -0.151 0.000 2.494 35 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.216 35 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.216 35 G C 0.468 174.880 174.900 -0.812 0.000 1.140 35 G CA 0.262 45.111 45.100 -0.418 0.000 0.801 35 G HN 0.290 nan 8.290 nan 0.000 0.536 36 H N -0.171 118.777 119.070 -0.204 0.000 2.488 36 H HA 0.203 4.758 4.556 -0.001 0.000 0.237 36 H C -2.037 173.238 175.328 -0.088 0.000 1.395 36 H CA -1.370 54.512 56.048 -0.276 0.000 1.491 36 H CB 1.925 31.315 29.762 -0.621 0.000 1.567 36 H HN 0.088 nan 8.280 nan 0.000 0.508 37 P HA -0.232 nan 4.420 nan 0.000 0.217 37 P C 1.812 179.149 177.300 0.062 0.000 1.148 37 P CA 1.323 64.445 63.100 0.037 0.000 0.828 37 P CB 0.407 32.108 31.700 0.002 0.000 0.783 38 E N -0.157 120.088 120.200 0.075 0.000 2.265 38 E HA -0.172 4.178 4.350 -0.001 0.000 0.196 38 E C 1.437 178.099 176.600 0.103 0.000 0.996 38 E CA 1.996 58.463 56.400 0.111 0.000 0.832 38 E CB -1.729 28.079 29.700 0.179 0.000 0.756 38 E HN 0.330 nan 8.360 nan 0.000 0.491 39 T N -0.298 114.273 114.554 0.028 0.000 2.881 39 T HA -0.117 4.233 4.350 -0.001 0.000 0.270 39 T C 1.950 176.859 174.700 0.349 0.000 1.068 39 T CA 0.932 63.076 62.100 0.074 0.000 1.131 39 T CB -0.396 68.552 68.868 0.133 0.000 0.871 39 T HN 0.106 nan 8.240 nan 0.000 0.479 40 L N 1.782 123.110 121.223 0.175 0.000 2.127 40 L HA -0.009 4.330 4.340 -0.001 0.000 0.211 40 L C 2.358 179.283 176.870 0.091 0.000 1.089 40 L CA 1.647 56.419 54.840 -0.113 0.000 0.757 40 L CB -0.755 41.094 42.059 -0.349 0.000 0.899 40 L HN 0.341 nan 8.230 nan 0.000 0.434 41 E N -0.925 119.343 120.200 0.112 0.000 2.265 41 E HA -0.188 4.161 4.350 -0.001 0.000 0.196 41 E C 1.589 178.253 176.600 0.105 0.000 0.996 41 E CA 0.595 57.057 56.400 0.103 0.000 0.832 41 E CB -0.038 29.728 29.700 0.110 0.000 0.756 41 E HN 0.361 nan 8.360 nan 0.000 0.491 42 K N 0.114 120.596 120.400 0.137 0.000 2.418 42 K HA 0.038 4.358 4.320 -0.001 0.000 0.195 42 K C -0.134 176.306 176.600 -0.266 0.000 1.035 42 K CA 0.376 56.638 56.287 -0.043 0.000 1.003 42 K CB 0.172 32.619 32.500 -0.088 0.000 0.793 42 K HN 0.074 nan 8.250 nan 0.000 0.494 43 F N 1.471 121.409 119.950 -0.020 0.000 2.308 43 F HA 0.153 4.679 4.527 -0.001 0.000 0.370 43 F C 1.081 176.771 175.800 -0.184 0.000 1.100 43 F CA -0.714 57.196 58.000 -0.149 0.000 1.108 43 F CB 1.176 40.124 39.000 -0.088 0.000 1.293 43 F HN -0.160 nan 8.300 nan 0.000 0.478 44 D N 1.793 122.151 120.400 -0.070 0.000 2.144 44 D HA -0.143 4.496 4.640 -0.001 0.000 0.199 44 D C 1.928 178.195 176.300 -0.056 0.000 0.984 44 D CA 1.334 55.306 54.000 -0.047 0.000 0.834 44 D CB 0.171 40.936 40.800 -0.058 0.000 0.955 44 D HN 0.483 nan 8.370 nan 0.000 0.465 45 K N -0.471 119.810 120.400 -0.199 0.000 2.280 45 K HA -0.078 4.242 4.320 -0.001 0.000 0.202 45 K C 0.814 177.415 176.600 0.003 0.000 1.047 45 K CA 0.626 56.773 56.287 -0.234 0.000 0.942 45 K CB 0.061 32.204 32.500 -0.596 0.000 0.739 45 K HN 0.133 nan 8.250 nan 0.000 0.457 46 F N 0.250 120.268 119.950 0.113 0.000 2.653 46 F HA 0.204 4.731 4.527 -0.001 0.000 0.304 46 F C 1.213 176.944 175.800 -0.116 0.000 1.092 46 F CA -0.310 57.663 58.000 -0.045 0.000 1.279 46 F CB 0.154 39.014 39.000 -0.234 0.000 1.044 46 F HN -0.222 nan 8.300 nan 0.000 0.564 47 K N 0.107 120.606 120.400 0.164 0.000 2.362 47 K HA -0.126 4.193 4.320 -0.001 0.000 0.200 47 K C 1.864 178.510 176.600 0.077 0.000 1.046 47 K CA 0.993 57.328 56.287 0.079 0.000 0.952 47 K CB -0.211 32.335 32.500 0.077 0.000 0.753 47 K HN 0.386 nan 8.250 nan 0.000 0.466 48 H N -0.263 118.827 119.070 0.033 0.000 2.539 48 H HA 0.077 4.632 4.556 -0.001 0.000 0.267 48 H C -0.037 175.298 175.328 0.012 0.000 0.982 48 H CA -0.059 56.002 56.048 0.022 0.000 1.146 48 H CB -0.374 29.405 29.762 0.029 0.000 1.382 48 H HN 0.020 nan 8.280 nan 0.000 0.577 49 L N 2.420 123.321 121.223 -0.536 0.000 2.342 49 L HA 0.184 4.523 4.340 -0.001 0.000 0.285 49 L C 0.769 177.526 176.870 -0.189 0.000 1.095 49 L CA -0.332 54.273 54.840 -0.392 0.000 0.843 49 L CB 0.853 42.674 42.059 -0.397 0.000 1.201 49 L HN -0.046 nan 8.230 nan 0.000 0.445 50 K N 1.389 121.720 120.400 -0.114 0.000 2.393 50 K HA 0.141 4.460 4.320 -0.001 0.000 0.193 50 K C 0.468 177.033 176.600 -0.058 0.000 1.026 50 K CA 0.140 56.387 56.287 -0.067 0.000 1.064 50 K CB 0.503 32.983 32.500 -0.034 0.000 0.833 50 K HN 0.705 nan 8.250 nan 0.000 0.521 51 S N -1.301 114.359 115.700 -0.066 0.000 2.596 51 S HA 0.213 4.682 4.470 -0.001 0.000 0.270 51 S C 0.756 175.322 174.600 -0.057 0.000 1.155 51 S CA -0.862 57.308 58.200 -0.051 0.000 0.827 51 S CB 2.242 65.419 63.200 -0.039 0.000 1.130 51 S HN 0.085 nan 8.310 nan 0.000 0.467 52 E N 0.612 120.785 120.200 -0.045 0.000 2.085 52 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 52 E C 0.750 177.319 176.600 -0.052 0.000 0.994 52 E CA 1.983 58.355 56.400 -0.046 0.000 0.801 52 E CB -0.225 29.450 29.700 -0.042 0.000 0.743 52 E HN 0.692 nan 8.360 nan 0.000 0.453 53 D N 0.370 120.744 120.400 -0.045 0.000 2.178 53 D HA -0.157 4.482 4.640 -0.001 0.000 0.201 53 D C 1.719 177.992 176.300 -0.045 0.000 0.980 53 D CA 0.972 54.947 54.000 -0.041 0.000 0.842 53 D CB -0.116 40.666 40.800 -0.031 0.000 0.948 53 D HN 0.402 nan 8.370 nan 0.000 0.472 54 E N 0.230 120.399 120.200 -0.052 0.000 2.077 54 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 54 E C 2.239 178.784 176.600 -0.091 0.000 0.989 54 E CA 0.719 57.082 56.400 -0.062 0.000 0.800 54 E CB -0.075 29.577 29.700 -0.081 0.000 0.746 54 E HN 0.270 nan 8.360 nan 0.000 0.452 55 M N 0.538 120.072 119.600 -0.109 0.000 2.159 55 M HA -0.158 4.321 4.480 -0.001 0.000 0.263 55 M C 2.058 178.293 176.300 -0.108 0.000 1.063 55 M CA 1.370 56.590 55.300 -0.133 0.000 1.110 55 M CB -0.105 32.438 32.600 -0.095 0.000 1.374 55 M HN -0.076 nan 8.290 nan 0.000 0.411 56 K N 0.143 120.496 120.400 -0.079 0.000 2.211 56 K HA -0.026 4.293 4.320 -0.001 0.000 0.203 56 K C 1.846 178.415 176.600 -0.052 0.000 1.050 56 K CA 1.176 57.422 56.287 -0.068 0.000 0.945 56 K CB -0.079 32.386 32.500 -0.058 0.000 0.732 56 K HN 0.292 nan 8.250 nan 0.000 0.451 57 A N 0.674 123.470 122.820 -0.041 0.000 2.132 57 A HA 0.020 4.339 4.320 -0.001 0.000 0.213 57 A C 1.015 178.596 177.584 -0.005 0.000 1.154 57 A CA 0.033 52.060 52.037 -0.018 0.000 0.753 57 A CB 0.161 19.158 19.000 -0.005 0.000 0.826 57 A HN 0.138 nan 8.150 nan 0.000 0.469 58 S N 0.216 115.902 115.700 -0.023 0.000 2.465 58 S HA 0.106 4.576 4.470 -0.001 0.000 0.280 58 S C 0.919 175.529 174.600 0.016 0.000 1.232 58 S CA -0.111 58.093 58.200 0.007 0.000 1.066 58 S CB 0.402 63.575 63.200 -0.044 0.000 0.929 58 S HN 0.534 nan 8.310 nan 0.000 0.494 59 E N 3.337 123.572 120.200 0.059 0.000 2.038 59 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 59 E C 1.020 177.682 176.600 0.105 0.000 1.000 59 E CA 1.883 58.323 56.400 0.067 0.000 0.803 59 E CB 0.041 29.787 29.700 0.077 0.000 0.750 59 E HN 0.739 nan 8.360 nan 0.000 0.448 60 D N 0.339 120.844 120.400 0.176 0.000 2.149 60 D HA -0.180 4.460 4.640 -0.001 0.000 0.198 60 D C 1.951 178.451 176.300 0.334 0.000 0.990 60 D CA 0.626 54.805 54.000 0.299 0.000 0.839 60 D CB -0.225 40.830 40.800 0.425 0.000 0.948 60 D HN 0.177 nan 8.370 nan 0.000 0.460 61 L N 0.454 121.703 121.223 0.043 0.000 2.056 61 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 61 L C 2.213 179.050 176.870 -0.055 0.000 1.078 61 L CA 1.405 56.041 54.840 -0.341 0.000 0.749 61 L CB -0.048 41.643 42.059 -0.614 0.000 0.901 61 L HN -0.090 nan 8.230 nan 0.000 0.433 62 K N -0.164 120.225 120.400 -0.019 0.000 2.097 62 K HA -0.198 4.121 4.320 -0.001 0.000 0.205 62 K C 2.109 178.736 176.600 0.045 0.000 1.050 62 K CA 1.381 57.666 56.287 -0.003 0.000 0.938 62 K CB 0.064 32.558 32.500 -0.009 0.000 0.718 62 K HN 0.277 nan 8.250 nan 0.000 0.442 63 K N -0.796 119.664 120.400 0.100 0.000 2.057 63 K HA -0.198 4.121 4.320 -0.001 0.000 0.206 63 K C 2.173 178.854 176.600 0.135 0.000 1.050 63 K CA 1.674 58.030 56.287 0.115 0.000 0.935 63 K CB -0.282 32.305 32.500 0.144 0.000 0.715 63 K HN 0.293 nan 8.250 nan 0.000 0.439 64 H N 0.287 119.461 119.070 0.173 0.000 2.357 64 H HA -0.047 4.509 4.556 -0.001 0.000 0.301 64 H C 1.996 177.411 175.328 0.144 0.000 1.082 64 H CA 1.909 58.088 56.048 0.218 0.000 1.342 64 H CB -0.439 29.573 29.762 0.417 0.000 1.389 64 H HN 0.235 nan 8.280 nan 0.000 0.511 65 G N 0.459 109.229 108.800 -0.049 0.000 2.446 65 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.217 65 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.217 65 G C 1.771 176.621 174.900 -0.083 0.000 1.168 65 G CA 0.815 45.862 45.100 -0.088 0.000 0.771 65 G HN 0.549 nan 8.290 nan 0.000 0.551 66 N N 0.133 118.806 118.700 -0.045 0.000 2.043 66 N HA -0.143 4.596 4.740 -0.001 0.000 0.193 66 N C 2.203 177.696 175.510 -0.029 0.000 1.037 66 N CA 1.967 55.005 53.050 -0.020 0.000 0.851 66 N CB -0.324 38.166 38.487 0.005 0.000 1.027 66 N HN 0.239 nan 8.380 nan 0.000 0.422 67 T N 1.436 115.955 114.554 -0.058 0.000 2.684 67 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 67 T C 1.721 176.384 174.700 -0.061 0.000 1.036 67 T CA 1.180 63.253 62.100 -0.045 0.000 1.148 67 T CB -0.523 68.328 68.868 -0.027 0.000 0.863 67 T HN 0.366 nan 8.240 nan 0.000 0.436 68 N N 1.404 120.005 118.700 -0.166 0.000 2.025 68 N HA -0.065 4.674 4.740 -0.001 0.000 0.194 68 N C 1.884 177.392 175.510 -0.003 0.000 1.044 68 N CA 1.476 54.476 53.050 -0.083 0.000 0.851 68 N CB -0.475 37.945 38.487 -0.112 0.000 1.036 68 N HN 0.370 nan 8.380 nan 0.000 0.422 69 L N 0.279 121.519 121.223 0.027 0.000 2.156 69 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 69 L C 2.351 179.318 176.870 0.161 0.000 1.095 69 L CA 0.942 55.866 54.840 0.140 0.000 0.770 69 L CB -0.778 41.374 42.059 0.155 0.000 0.914 69 L HN 0.180 nan 8.230 nan 0.000 0.439 70 T N 0.323 114.927 114.554 0.083 0.000 2.684 70 T HA -0.224 4.126 4.350 -0.001 0.000 0.267 70 T C 2.033 176.764 174.700 0.052 0.000 1.036 70 T CA 1.621 63.769 62.100 0.079 0.000 1.148 70 T CB -0.177 68.718 68.868 0.046 0.000 0.863 70 T HN 0.472 nan 8.240 nan 0.000 0.436 71 A N 0.976 123.809 122.820 0.023 0.000 1.898 71 A HA 0.017 4.337 4.320 -0.001 0.000 0.216 71 A C 2.231 179.765 177.584 -0.083 0.000 1.181 71 A CA 1.214 53.246 52.037 -0.009 0.000 0.620 71 A CB -0.753 18.253 19.000 0.010 0.000 0.819 71 A HN 0.412 nan 8.150 nan 0.000 0.442 72 L N 0.217 121.364 121.223 -0.127 0.000 2.046 72 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 72 L C 2.370 178.996 176.870 -0.407 0.000 1.077 72 L CA 2.313 56.957 54.840 -0.327 0.000 0.747 72 L CB -1.075 40.778 42.059 -0.343 0.000 0.896 72 L HN 0.294 nan 8.230 nan 0.000 0.432 73 G N -1.096 107.564 108.800 -0.233 0.000 2.418 73 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 73 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 73 G C 1.519 176.304 174.900 -0.192 0.000 1.158 73 G CA 0.589 45.531 45.100 -0.265 0.000 0.771 73 G HN 0.598 nan 8.290 nan 0.000 0.545 74 G N 0.979 109.722 108.800 -0.096 0.000 2.418 74 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.217 74 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.217 74 G C 1.767 176.605 174.900 -0.104 0.000 1.158 74 G CA 0.820 45.877 45.100 -0.072 0.000 0.771 74 G HN 0.450 nan 8.290 nan 0.000 0.545 75 I N 0.351 120.834 120.570 -0.144 0.000 2.142 75 I HA -0.154 4.015 4.170 -0.001 0.000 0.240 75 I C 2.737 178.766 176.117 -0.147 0.000 1.078 75 I CA 0.821 62.038 61.300 -0.138 0.000 1.343 75 I CB -0.286 37.594 38.000 -0.201 0.000 1.046 75 I HN 0.115 nan 8.210 nan 0.000 0.405 76 L N 0.447 121.508 121.223 -0.270 0.000 2.042 76 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 76 L C 2.442 179.174 176.870 -0.230 0.000 1.076 76 L CA 1.500 56.205 54.840 -0.226 0.000 0.749 76 L CB -0.598 41.188 42.059 -0.455 0.000 0.893 76 L HN 0.190 nan 8.230 nan 0.000 0.432 77 K N -0.219 120.054 120.400 -0.211 0.000 2.360 77 K HA -0.117 4.203 4.320 -0.001 0.000 0.201 77 K C 1.644 178.117 176.600 -0.211 0.000 1.046 77 K CA 0.659 56.847 56.287 -0.164 0.000 0.945 77 K CB 0.060 32.506 32.500 -0.089 0.000 0.750 77 K HN 0.116 nan 8.250 nan 0.000 0.464 78 K N 1.078 121.350 120.400 -0.213 0.000 2.444 78 K HA 0.066 4.385 4.320 -0.001 0.000 0.193 78 K C 0.311 176.676 176.600 -0.392 0.000 1.024 78 K CA 0.239 56.412 56.287 -0.191 0.000 1.077 78 K CB 0.199 32.666 32.500 -0.055 0.000 0.833 78 K HN 0.139 nan 8.250 nan 0.000 0.517 79 K N -1.182 118.752 120.400 -0.776 0.000 1.867 79 K HA -0.247 4.072 4.320 -0.001 0.000 0.140 79 K C 1.076 177.035 176.600 -1.068 0.000 1.408 79 K CA 1.465 56.648 56.287 -1.841 0.000 0.461 79 K CB -1.585 29.904 32.500 -1.685 0.000 0.594 79 K HN 0.382 nan 8.250 nan 0.000 0.888 80 G N 1.163 109.508 108.800 -0.758 0.000 3.262 80 G HA2 0.018 3.978 3.960 -0.001 0.000 0.222 80 G HA3 0.018 3.978 3.960 -0.001 0.000 0.222 80 G C -0.404 173.911 174.900 -0.976 0.000 1.269 80 G CA 0.688 45.458 45.100 -0.550 0.000 1.032 80 G HN 0.470 nan 8.290 nan 0.000 0.502 81 H N -1.252 117.593 119.070 -0.376 0.000 2.803 81 H HA 0.152 4.707 4.556 -0.001 0.000 0.219 81 H C 0.184 175.435 175.328 -0.129 0.000 1.379 81 H CA -0.661 55.240 56.048 -0.244 0.000 1.415 81 H CB -0.154 29.507 29.762 -0.167 0.000 1.943 81 H HN 0.597 nan 8.280 nan 0.000 0.569 82 H N -1.111 117.957 119.070 -0.003 0.000 2.567 82 H HA 0.245 4.800 4.556 -0.001 0.000 0.267 82 H C 0.363 175.701 175.328 0.016 0.000 1.148 82 H CA -0.278 55.768 56.048 -0.005 0.000 1.031 82 H CB 0.680 30.430 29.762 -0.020 0.000 1.691 82 H HN 0.140 nan 8.280 nan 0.000 0.588 83 E N 2.116 122.436 120.200 0.201 0.000 2.110 83 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 83 E C 2.350 179.013 176.600 0.105 0.000 0.988 83 E CA 1.432 57.926 56.400 0.156 0.000 0.804 83 E CB -0.143 29.612 29.700 0.092 0.000 0.745 83 E HN 0.663 nan 8.360 nan 0.000 0.458 84 A N 0.644 123.514 122.820 0.083 0.000 1.902 84 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 84 A C 2.016 179.633 177.584 0.054 0.000 1.181 84 A CA 1.731 53.802 52.037 0.056 0.000 0.623 84 A CB -0.405 18.619 19.000 0.041 0.000 0.818 84 A HN 0.137 nan 8.150 nan 0.000 0.443 85 E N -0.448 119.788 120.200 0.060 0.000 2.072 85 E HA -0.040 4.310 4.350 -0.001 0.000 0.190 85 E C 1.935 178.558 176.600 0.037 0.000 0.982 85 E CA 0.862 57.287 56.400 0.041 0.000 0.803 85 E CB -0.269 29.448 29.700 0.028 0.000 0.755 85 E HN 0.584 nan 8.360 nan 0.000 0.453 86 L N 0.305 121.551 121.223 0.037 0.000 2.109 86 L HA -0.146 4.193 4.340 -0.001 0.000 0.207 86 L C 1.960 178.848 176.870 0.029 0.000 1.086 86 L CA 1.257 56.102 54.840 0.008 0.000 0.760 86 L CB -0.327 41.693 42.059 -0.065 0.000 0.910 86 L HN 0.174 nan 8.230 nan 0.000 0.437 87 T N 0.869 115.452 114.554 0.049 0.000 2.607 87 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 87 T C -0.647 174.090 174.700 0.063 0.000 1.049 87 T CA 2.014 64.146 62.100 0.053 0.000 1.162 87 T CB -1.404 67.494 68.868 0.051 0.000 0.863 87 T HN 0.339 nan 8.240 nan 0.000 0.424 88 P HA -0.002 nan 4.420 nan 0.000 0.219 88 P C 1.597 178.965 177.300 0.113 0.000 1.146 88 P CA 0.665 63.810 63.100 0.075 0.000 0.808 88 P CB -0.162 31.578 31.700 0.068 0.000 0.779 89 L N -0.212 121.078 121.223 0.111 0.000 2.044 89 L HA 0.024 4.364 4.340 -0.001 0.000 0.205 89 L C 2.452 179.434 176.870 0.187 0.000 1.075 89 L CA 1.780 56.706 54.840 0.144 0.000 0.747 89 L CB -1.424 40.669 42.059 0.057 0.000 0.903 89 L HN -0.120 nan 8.230 nan 0.000 0.435 90 A N -1.078 121.818 122.820 0.127 0.000 1.908 90 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 90 A C 2.164 179.900 177.584 0.253 0.000 1.181 90 A CA 1.947 54.128 52.037 0.239 0.000 0.627 90 A CB -0.593 18.495 19.000 0.146 0.000 0.818 90 A HN 0.645 nan 8.150 nan 0.000 0.445 91 Q N 0.005 119.885 119.800 0.134 0.000 2.061 91 Q HA -0.175 4.165 4.340 -0.001 0.000 0.204 91 Q C 2.541 178.526 176.000 -0.026 0.000 0.984 91 Q CA 2.192 58.019 55.803 0.040 0.000 0.846 91 Q CB -0.330 28.425 28.738 0.029 0.000 0.902 91 Q HN 0.867 nan 8.270 nan 0.000 0.421 92 S N -0.193 115.537 115.700 0.051 0.000 2.387 92 S HA -0.155 4.315 4.470 -0.001 0.000 0.226 92 S C 1.570 176.053 174.600 -0.195 0.000 1.026 92 S CA 1.141 59.281 58.200 -0.100 0.000 0.972 92 S CB -0.383 62.835 63.200 0.029 0.000 0.814 92 S HN 0.388 nan 8.310 nan 0.000 0.477 93 H N 1.866 120.952 119.070 0.026 0.000 2.462 93 H HA 0.407 4.962 4.556 -0.001 0.000 0.292 93 H C 2.420 177.532 175.328 -0.359 0.000 1.049 93 H CA 0.956 57.043 56.048 0.065 0.000 1.334 93 H CB -0.604 29.326 29.762 0.280 0.000 1.404 93 H HN 0.575 nan 8.280 nan 0.000 0.544 94 A N -0.263 122.276 122.820 -0.467 0.000 1.855 94 A HA -0.136 4.183 4.320 -0.001 0.000 0.215 94 A C 2.279 179.131 177.584 -1.220 0.000 1.191 94 A CA 2.131 53.365 52.037 -1.339 0.000 0.613 94 A CB -0.654 17.873 19.000 -0.789 0.000 0.829 94 A HN 0.421 nan 8.150 nan 0.000 0.442 95 T N -1.167 113.009 114.554 -0.631 0.000 2.925 95 T HA 0.036 4.386 4.350 -0.001 0.000 0.245 95 T C 2.035 176.502 174.700 -0.388 0.000 1.025 95 T CA 1.209 63.047 62.100 -0.436 0.000 1.149 95 T CB -0.064 68.639 68.868 -0.275 0.000 0.866 95 T HN 0.447 nan 8.240 nan 0.000 0.437 96 K N 0.137 120.265 120.400 -0.454 0.000 2.021 96 K HA -0.076 4.243 4.320 -0.001 0.000 0.205 96 K C 2.214 178.493 176.600 -0.535 0.000 1.047 96 K CA 1.049 57.026 56.287 -0.518 0.000 0.943 96 K CB -0.001 32.095 32.500 -0.673 0.000 0.725 96 K HN 0.366 nan 8.250 nan 0.000 0.439 97 H N 0.605 119.485 119.070 -0.316 0.000 2.497 97 H HA 0.130 4.685 4.556 -0.001 0.000 0.282 97 H C -0.016 175.160 175.328 -0.253 0.000 1.003 97 H CA 0.578 56.435 56.048 -0.318 0.000 1.307 97 H CB 0.272 29.758 29.762 -0.460 0.000 1.437 97 H HN 0.137 nan 8.280 nan 0.000 0.544 98 K N 0.784 121.033 120.400 -0.253 0.000 3.585 98 K HA -0.118 4.201 4.320 -0.001 0.000 0.275 98 K C -0.925 175.684 176.600 0.015 0.000 1.026 98 K CA 0.109 56.258 56.287 -0.231 0.000 0.800 98 K CB -1.333 31.112 32.500 -0.092 0.000 1.401 98 K HN 0.134 nan 8.250 nan 0.000 0.453 99 I N 2.166 122.773 120.570 0.061 0.000 2.307 99 I HA 0.216 4.386 4.170 -0.001 0.000 0.289 99 I C -1.408 174.901 176.117 0.320 0.000 1.021 99 I CA -2.708 58.730 61.300 0.230 0.000 1.224 99 I CB 0.264 38.494 38.000 0.383 0.000 1.376 99 I HN 0.069 nan 8.210 nan 0.000 0.470 100 P HA 0.111 nan 4.420 nan 0.000 0.272 100 P C 1.144 178.486 177.300 0.072 0.000 1.240 100 P CA -0.232 62.869 63.100 0.002 0.000 0.791 100 P CB 1.498 33.007 31.700 -0.319 0.000 0.978 101 V N 1.895 121.850 119.914 0.069 0.000 2.490 101 V HA -0.267 3.853 4.120 -0.001 0.000 0.250 101 V C 2.496 178.537 176.094 -0.088 0.000 1.061 101 V CA 2.413 64.714 62.300 0.001 0.000 1.064 101 V CB -1.372 30.423 31.823 -0.047 0.000 0.670 101 V HN 0.703 nan 8.190 nan 0.000 0.461 102 K N -0.767 119.527 120.400 -0.176 0.000 2.097 102 K HA -0.212 4.108 4.320 -0.001 0.000 0.206 102 K C 2.103 178.393 176.600 -0.517 0.000 1.049 102 K CA 1.894 57.967 56.287 -0.357 0.000 0.933 102 K CB -0.543 31.743 32.500 -0.357 0.000 0.717 102 K HN 0.384 nan 8.250 nan 0.000 0.442 103 Y N 1.716 121.784 120.300 -0.388 0.000 2.314 103 Y HA 0.057 4.607 4.550 -0.000 0.000 0.293 103 Y C 2.178 178.077 175.900 -0.001 0.000 1.129 103 Y CA -0.022 57.980 58.100 -0.163 0.000 1.201 103 Y CB -0.590 37.942 38.460 0.120 0.000 0.999 103 Y HN -0.047 nan 8.280 nan 0.000 0.541 104 L N -0.343 120.983 121.223 0.171 0.000 2.131 104 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 104 L C 2.103 179.045 176.870 0.120 0.000 1.092 104 L CA 1.407 56.347 54.840 0.167 0.000 0.759 104 L CB -0.482 41.623 42.059 0.076 0.000 0.903 104 L HN 0.200 nan 8.230 nan 0.000 0.435 105 E N -0.294 119.908 120.200 0.004 0.000 2.072 105 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 105 E C 2.162 178.838 176.600 0.127 0.000 0.985 105 E CA 0.969 57.382 56.400 0.020 0.000 0.801 105 E CB -0.077 29.583 29.700 -0.067 0.000 0.750 105 E HN 0.288 nan 8.360 nan 0.000 0.452 106 F N 0.868 120.808 119.950 -0.015 0.000 2.126 106 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 106 F C 2.282 178.071 175.800 -0.018 0.000 1.096 106 F CA 0.653 58.553 58.000 -0.167 0.000 1.255 106 F CB -0.744 37.985 39.000 -0.452 0.000 0.997 106 F HN 0.034 nan 8.300 nan 0.000 0.479 107 I N -0.962 119.755 120.570 0.244 0.000 2.353 107 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 107 I C 2.299 178.511 176.117 0.158 0.000 1.119 107 I CA 0.874 62.285 61.300 0.183 0.000 1.417 107 I CB -0.217 37.902 38.000 0.198 0.000 1.078 107 I HN -0.003 nan 8.210 nan 0.000 0.421 108 S N 0.725 116.528 115.700 0.173 0.000 2.359 108 S HA -0.259 4.211 4.470 -0.001 0.000 0.224 108 S C 1.698 176.389 174.600 0.151 0.000 1.035 108 S CA 1.811 60.104 58.200 0.155 0.000 1.018 108 S CB -0.332 62.964 63.200 0.159 0.000 0.876 108 S HN 0.521 nan 8.310 nan 0.000 0.448 109 E N 1.293 121.592 120.200 0.164 0.000 2.085 109 E HA -0.102 4.247 4.350 -0.001 0.000 0.194 109 E C 2.324 179.006 176.600 0.137 0.000 0.994 109 E CA 1.099 57.597 56.400 0.162 0.000 0.801 109 E CB -0.288 29.528 29.700 0.193 0.000 0.743 109 E HN 0.519 nan 8.360 nan 0.000 0.453 110 A N 0.891 123.786 122.820 0.125 0.000 1.902 110 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 110 A C 2.189 179.809 177.584 0.061 0.000 1.181 110 A CA 1.077 53.161 52.037 0.077 0.000 0.623 110 A CB -0.581 18.448 19.000 0.048 0.000 0.818 110 A HN 0.146 nan 8.150 nan 0.000 0.443 111 I N -0.288 120.333 120.570 0.084 0.000 2.127 111 I HA -0.299 3.871 4.170 -0.001 0.000 0.241 111 I C 2.321 178.484 176.117 0.076 0.000 1.075 111 I CA 1.588 62.943 61.300 0.091 0.000 1.334 111 I CB -0.365 37.718 38.000 0.137 0.000 1.040 111 I HN 0.311 nan 8.210 nan 0.000 0.405 112 I N 0.228 120.874 120.570 0.125 0.000 2.163 112 I HA -0.356 3.813 4.170 -0.001 0.000 0.243 112 I C 2.630 178.830 176.117 0.139 0.000 1.085 112 I CA 1.625 63.037 61.300 0.187 0.000 1.347 112 I CB -0.486 37.673 38.000 0.265 0.000 1.044 112 I HN 0.302 nan 8.210 nan 0.000 0.408 113 Q N -0.008 119.853 119.800 0.102 0.000 2.084 113 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 113 Q C 2.429 178.434 176.000 0.010 0.000 0.978 113 Q CA 1.600 57.444 55.803 0.068 0.000 0.844 113 Q CB -0.235 28.531 28.738 0.047 0.000 0.898 113 Q HN 0.385 nan 8.270 nan 0.000 0.426 114 V N 1.147 121.048 119.914 -0.022 0.000 2.343 114 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 114 V C 2.181 178.210 176.094 -0.109 0.000 1.051 114 V CA 1.525 63.780 62.300 -0.075 0.000 1.036 114 V CB -0.536 31.250 31.823 -0.062 0.000 0.654 114 V HN 0.338 nan 8.190 nan 0.000 0.451 115 L N -0.329 120.810 121.223 -0.140 0.000 2.012 115 L HA -0.257 4.083 4.340 -0.001 0.000 0.210 115 L C 2.670 179.402 176.870 -0.230 0.000 1.073 115 L CA 2.056 56.715 54.840 -0.302 0.000 0.748 115 L CB -0.704 40.814 42.059 -0.901 0.000 0.891 115 L HN 0.360 nan 8.230 nan 0.000 0.431 116 Q N -0.118 119.658 119.800 -0.041 0.000 2.084 116 Q HA -0.209 4.130 4.340 -0.001 0.000 0.202 116 Q C 2.365 178.401 176.000 0.059 0.000 0.978 116 Q CA 2.324 58.262 55.803 0.224 0.000 0.844 116 Q CB -0.331 28.579 28.738 0.287 0.000 0.898 116 Q HN 0.359 nan 8.270 nan 0.000 0.426 117 S N -0.654 115.029 115.700 -0.028 0.000 2.355 117 S HA -0.123 4.346 4.470 -0.001 0.000 0.222 117 S C 1.691 176.187 174.600 -0.174 0.000 1.031 117 S CA 1.421 59.571 58.200 -0.083 0.000 0.993 117 S CB -0.129 63.013 63.200 -0.097 0.000 0.859 117 S HN 0.478 nan 8.310 nan 0.000 0.453 118 K N -0.577 119.628 120.400 -0.324 0.000 2.243 118 K HA 0.078 4.398 4.320 -0.001 0.000 0.201 118 K C 0.195 176.343 176.600 -0.754 0.000 1.051 118 K CA 0.725 56.646 56.287 -0.610 0.000 0.970 118 K CB 0.047 32.023 32.500 -0.874 0.000 0.755 118 K HN 0.522 nan 8.250 nan 0.000 0.465 119 H N -0.760 118.298 119.070 -0.020 0.000 2.825 119 H HA 0.163 4.718 4.556 -0.001 0.000 0.226 119 H C -2.274 173.110 175.328 0.093 0.000 1.414 119 H CA -1.661 54.397 56.048 0.017 0.000 1.198 119 H CB 0.696 30.454 29.762 -0.007 0.000 2.013 119 H HN -0.001 nan 8.280 nan 0.000 0.530 120 P HA -0.185 nan 4.420 nan 0.000 0.215 120 P C 1.998 179.398 177.300 0.167 0.000 1.163 120 P CA 1.881 65.084 63.100 0.172 0.000 0.894 120 P CB -0.112 31.642 31.700 0.090 0.000 0.791 121 G N -0.139 108.737 108.800 0.126 0.000 2.469 121 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.220 121 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.220 121 G C 1.062 176.031 174.900 0.115 0.000 1.136 121 G CA 1.053 46.212 45.100 0.097 0.000 0.759 121 G HN 0.237 nan 8.290 nan 0.000 0.562 122 D N -1.092 119.407 120.400 0.164 0.000 2.349 122 D HA 0.097 4.737 4.640 -0.001 0.000 0.214 122 D C -0.171 176.287 176.300 0.263 0.000 1.063 122 D CA -0.215 53.881 54.000 0.159 0.000 0.847 122 D CB 0.350 41.212 40.800 0.103 0.000 0.933 122 D HN 0.243 nan 8.370 nan 0.000 0.513 123 F N 1.773 121.765 119.950 0.069 0.000 2.532 123 F HA 0.462 4.989 4.527 -0.001 0.000 0.313 123 F C 0.872 176.699 175.800 0.045 0.000 1.301 123 F CA -1.092 56.947 58.000 0.064 0.000 1.154 123 F CB 0.168 39.224 39.000 0.093 0.000 1.335 123 F HN -0.233 nan 8.300 nan 0.000 0.542 124 G N 0.872 109.662 108.800 -0.016 0.000 2.489 124 G HA2 0.349 4.308 3.960 -0.001 0.000 0.271 124 G HA3 0.349 4.308 3.960 -0.001 0.000 0.271 124 G C 1.094 175.884 174.900 -0.183 0.000 1.427 124 G CA 0.054 45.111 45.100 -0.073 0.000 1.057 124 G HN 0.539 nan 8.290 nan 0.000 0.532 125 A N -0.615 122.130 122.820 -0.124 0.000 1.877 125 A HA -0.070 4.250 4.320 -0.001 0.000 0.216 125 A C 2.041 179.535 177.584 -0.150 0.000 1.186 125 A CA 2.357 54.310 52.037 -0.139 0.000 0.620 125 A CB -0.620 18.330 19.000 -0.083 0.000 0.822 125 A HN 0.496 nan 8.150 nan 0.000 0.443 126 D N 0.052 120.390 120.400 -0.103 0.000 2.097 126 D HA -0.036 4.603 4.640 -0.001 0.000 0.195 126 D C 2.246 178.483 176.300 -0.105 0.000 0.989 126 D CA 1.584 55.532 54.000 -0.086 0.000 0.827 126 D CB -0.558 40.214 40.800 -0.048 0.000 0.966 126 D HN 0.417 nan 8.370 nan 0.000 0.456 127 A N 0.768 123.523 122.820 -0.109 0.000 1.908 127 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 127 A C 2.130 179.586 177.584 -0.214 0.000 1.181 127 A CA 1.558 53.556 52.037 -0.065 0.000 0.627 127 A CB -0.660 18.382 19.000 0.071 0.000 0.818 127 A HN 0.184 nan 8.150 nan 0.000 0.445 128 Q N -0.888 118.553 119.800 -0.597 0.000 2.061 128 Q HA -0.176 4.163 4.340 -0.001 0.000 0.204 128 Q C 2.198 178.052 176.000 -0.244 0.000 0.984 128 Q CA 1.679 57.051 55.803 -0.717 0.000 0.846 128 Q CB -0.476 27.858 28.738 -0.673 0.000 0.902 128 Q HN 0.669 nan 8.270 nan 0.000 0.421 129 G N 0.162 108.856 108.800 -0.176 0.000 2.418 129 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 129 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 129 G C 1.441 176.286 174.900 -0.092 0.000 1.158 129 G CA 1.007 46.043 45.100 -0.107 0.000 0.771 129 G HN 0.474 nan 8.290 nan 0.000 0.545 130 A N 0.235 122.999 122.820 -0.095 0.000 1.898 130 A HA 0.029 4.349 4.320 -0.001 0.000 0.216 130 A C 2.322 179.855 177.584 -0.085 0.000 1.181 130 A CA 2.234 54.202 52.037 -0.114 0.000 0.620 130 A CB -0.364 18.581 19.000 -0.092 0.000 0.819 130 A HN 0.390 nan 8.150 nan 0.000 0.442 131 M N -0.234 119.387 119.600 0.035 0.000 2.175 131 M HA -0.055 4.424 4.480 -0.001 0.000 0.264 131 M C 2.227 178.571 176.300 0.075 0.000 1.063 131 M CA 2.024 57.397 55.300 0.120 0.000 1.119 131 M CB -0.644 32.174 32.600 0.363 0.000 1.377 131 M HN 0.355 nan 8.290 nan 0.000 0.415 132 S N -0.045 115.689 115.700 0.057 0.000 2.359 132 S HA -0.190 4.279 4.470 -0.001 0.000 0.224 132 S C 1.965 176.563 174.600 -0.003 0.000 1.035 132 S CA 1.683 59.908 58.200 0.041 0.000 1.018 132 S CB -0.218 62.994 63.200 0.020 0.000 0.876 132 S HN 0.593 nan 8.310 nan 0.000 0.448 133 K N 0.671 121.034 120.400 -0.061 0.000 2.063 133 K HA -0.056 4.264 4.320 -0.001 0.000 0.208 133 K C 2.386 178.915 176.600 -0.120 0.000 1.048 133 K CA 1.186 57.411 56.287 -0.104 0.000 0.928 133 K CB -0.393 32.000 32.500 -0.177 0.000 0.713 133 K HN 0.444 nan 8.250 nan 0.000 0.442 134 A N 1.469 124.190 122.820 -0.164 0.000 1.877 134 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 134 A C 2.121 179.737 177.584 0.053 0.000 1.186 134 A CA 1.244 53.201 52.037 -0.132 0.000 0.620 134 A CB -0.593 18.319 19.000 -0.146 0.000 0.822 134 A HN 0.155 nan 8.150 nan 0.000 0.443 135 L N -0.930 120.325 121.223 0.052 0.000 2.093 135 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 135 L C 2.662 179.634 176.870 0.170 0.000 1.085 135 L CA 1.639 56.555 54.840 0.127 0.000 0.755 135 L CB -0.495 41.625 42.059 0.101 0.000 0.904 135 L HN 0.608 nan 8.230 nan 0.000 0.435 136 E N 0.657 120.909 120.200 0.086 0.000 2.077 136 E HA -0.278 4.071 4.350 -0.001 0.000 0.193 136 E C 2.242 178.875 176.600 0.055 0.000 0.989 136 E CA 1.255 57.688 56.400 0.054 0.000 0.800 136 E CB -0.006 29.705 29.700 0.018 0.000 0.746 136 E HN 0.298 nan 8.360 nan 0.000 0.452 137 L N 0.611 121.882 121.223 0.081 0.000 2.046 137 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 137 L C 2.186 179.150 176.870 0.158 0.000 1.077 137 L CA 1.802 56.714 54.840 0.120 0.000 0.747 137 L CB -0.821 41.344 42.059 0.176 0.000 0.896 137 L HN 0.268 nan 8.230 nan 0.000 0.432 138 F N 0.623 120.594 119.950 0.035 0.000 2.069 138 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 138 F C 2.523 178.266 175.800 -0.095 0.000 1.113 138 F CA 1.984 59.941 58.000 -0.072 0.000 1.214 138 F CB -0.401 38.535 39.000 -0.107 0.000 0.978 138 F HN 0.022 nan 8.300 nan 0.000 0.474 139 R N 0.396 120.758 120.500 -0.230 0.000 2.081 139 R HA -0.172 4.168 4.340 -0.001 0.000 0.235 139 R C 2.095 178.213 176.300 -0.304 0.000 1.131 139 R CA 1.878 57.766 56.100 -0.354 0.000 0.960 139 R CB -0.914 29.316 30.300 -0.117 0.000 0.856 139 R HN 0.500 nan 8.270 nan 0.000 0.436 140 N N 0.309 118.914 118.700 -0.159 0.000 2.084 140 N HA -0.153 4.587 4.740 -0.001 0.000 0.190 140 N C 1.114 176.540 175.510 -0.141 0.000 1.030 140 N CA 1.217 54.196 53.050 -0.118 0.000 0.849 140 N CB -0.062 38.396 38.487 -0.048 0.000 1.012 140 N HN 0.166 nan 8.380 nan 0.000 0.423 141 D N 0.412 120.737 120.400 -0.125 0.000 2.178 141 D HA -0.075 4.565 4.640 -0.001 0.000 0.202 141 D C 1.934 178.099 176.300 -0.225 0.000 0.974 141 D CA 0.765 54.710 54.000 -0.092 0.000 0.841 141 D CB -0.045 40.802 40.800 0.078 0.000 0.953 141 D HN 0.247 nan 8.370 nan 0.000 0.478 142 M N 0.424 119.757 119.600 -0.446 0.000 2.132 142 M HA -0.011 4.469 4.480 -0.001 0.000 0.263 142 M C 2.266 178.168 176.300 -0.664 0.000 1.065 142 M CA 0.707 55.631 55.300 -0.628 0.000 1.122 142 M CB -0.874 31.169 32.600 -0.928 0.000 1.365 142 M HN -0.030 nan 8.290 nan 0.000 0.411 143 A N 0.216 122.739 122.820 -0.496 0.000 1.902 143 A HA -0.008 4.312 4.320 -0.001 0.000 0.217 143 A C 2.407 179.932 177.584 -0.098 0.000 1.181 143 A CA 2.076 53.937 52.037 -0.294 0.000 0.623 143 A CB -0.918 17.970 19.000 -0.186 0.000 0.818 143 A HN 0.471 nan 8.150 nan 0.000 0.443 144 A N -0.260 122.502 122.820 -0.097 0.000 1.902 144 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 144 A C 2.101 179.694 177.584 0.016 0.000 1.181 144 A CA 2.264 54.284 52.037 -0.028 0.000 0.623 144 A CB -0.423 18.560 19.000 -0.028 0.000 0.818 144 A HN 0.504 nan 8.150 nan 0.000 0.443 145 K N -1.680 118.719 120.400 -0.003 0.000 2.097 145 K HA -0.126 4.193 4.320 -0.001 0.000 0.205 145 K C 1.790 178.513 176.600 0.205 0.000 1.050 145 K CA 1.305 57.632 56.287 0.067 0.000 0.938 145 K CB -0.379 32.149 32.500 0.047 0.000 0.718 145 K HN 0.453 nan 8.250 nan 0.000 0.442 146 Y N 1.381 121.711 120.300 0.049 0.000 2.145 146 Y HA -0.204 4.346 4.550 -0.001 0.000 0.286 146 Y C 2.219 178.175 175.900 0.094 0.000 1.145 146 Y CA 1.404 59.581 58.100 0.129 0.000 1.148 146 Y CB -0.811 37.759 38.460 0.184 0.000 0.981 146 Y HN 0.128 nan 8.280 nan 0.000 0.507 147 K N 0.642 121.168 120.400 0.210 0.000 2.020 147 K HA -0.291 4.028 4.320 -0.001 0.000 0.212 147 K C 2.110 178.758 176.600 0.080 0.000 1.050 147 K CA 2.132 58.477 56.287 0.097 0.000 0.929 147 K CB -0.320 32.211 32.500 0.051 0.000 0.714 147 K HN 0.371 nan 8.250 nan 0.000 0.443 148 E N 0.345 120.593 120.200 0.080 0.000 2.160 148 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 148 E C 1.894 178.533 176.600 0.065 0.000 0.991 148 E CA 1.064 57.501 56.400 0.061 0.000 0.810 148 E CB -0.009 29.725 29.700 0.057 0.000 0.742 148 E HN 0.408 nan 8.360 nan 0.000 0.466 149 L N -0.908 120.371 121.223 0.094 0.000 2.492 149 L HA 0.131 4.470 4.340 -0.001 0.000 0.223 149 L C 1.425 178.334 176.870 0.065 0.000 1.132 149 L CA 0.491 55.374 54.840 0.073 0.000 0.850 149 L CB 0.160 42.268 42.059 0.082 0.000 0.966 149 L HN 0.407 nan 8.230 nan 0.000 0.454 150 G N 0.203 109.050 108.800 0.078 0.000 2.142 150 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.225 150 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.225 150 G C -0.109 174.847 174.900 0.092 0.000 1.015 150 G CA -0.295 44.841 45.100 0.060 0.000 0.716 150 G HN 0.173 nan 8.290 nan 0.000 0.508 151 F N 1.323 121.230 119.950 -0.072 0.000 2.404 151 F HA 0.693 5.220 4.527 -0.001 0.000 0.354 151 F C 0.326 176.068 175.800 -0.097 0.000 1.122 151 F CA -1.903 56.013 58.000 -0.141 0.000 1.080 151 F CB 1.670 40.487 39.000 -0.305 0.000 1.131 151 F HN 0.042 nan 8.300 nan 0.000 0.471 152 Q N 5.752 125.179 119.800 -0.621 0.000 2.381 152 Q HA 0.271 4.611 4.340 -0.001 0.000 0.243 152 Q C 0.335 175.727 176.000 -1.014 0.000 1.154 152 Q CA -0.029 55.437 55.803 -0.561 0.000 0.899 152 Q CB 0.392 28.932 28.738 -0.329 0.000 1.396 152 Q HN 0.943 nan 8.270 nan 0.000 0.485 153 G N 0.000 108.361 108.800 -0.731 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.821 45.100 -0.465 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925