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 1kuq_1_A DATA FIRST_RESID 3 DATA SEQUENCE CKEEKQKVIQ EFARFPGDTG STEVQVALLT LRINRLSEHL KVHKKDHHSH DATA SEQUENCE RGLLMMVGQR RRLLRYLQRE DPERYRALIE KLGI 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.982 174.990 -0.014 0.000 1.270 3 C CA 0.000 59.009 59.018 -0.014 0.000 1.963 3 C CB 0.000 27.728 27.740 -0.019 0.000 2.134 4 K N 1.816 122.209 120.400 -0.012 0.000 2.585 4 K HA -0.129 4.191 4.320 -0.000 0.000 0.194 4 K C 1.498 178.094 176.600 -0.007 0.000 1.037 4 K CA 1.465 57.746 56.287 -0.010 0.000 0.964 4 K CB 0.108 32.603 32.500 -0.008 0.000 0.787 4 K HN 0.765 nan 8.250 nan 0.000 0.488 5 E N -0.226 119.970 120.200 -0.007 0.000 2.192 5 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 5 E C 1.596 178.194 176.600 -0.004 0.000 0.922 5 E CA 0.216 56.613 56.400 -0.004 0.000 0.924 5 E CB 0.066 29.765 29.700 -0.002 0.000 0.911 5 E HN 0.207 nan 8.360 nan 0.000 0.478 6 E N 1.557 121.752 120.200 -0.007 0.000 2.028 6 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 6 E C 2.002 178.592 176.600 -0.016 0.000 0.984 6 E CA 1.565 57.959 56.400 -0.009 0.000 0.800 6 E CB -0.106 29.587 29.700 -0.012 0.000 0.758 6 E HN 0.112 nan 8.360 nan 0.000 0.448 7 K N -0.215 120.172 120.400 -0.022 0.000 2.020 7 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 7 K C 2.142 178.727 176.600 -0.025 0.000 1.050 7 K CA 1.811 58.080 56.287 -0.031 0.000 0.929 7 K CB -0.101 32.381 32.500 -0.031 0.000 0.714 7 K HN 0.152 nan 8.250 nan 0.000 0.443 8 Q N 0.588 120.379 119.800 -0.016 0.000 2.226 8 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 8 Q C 1.986 177.987 176.000 0.001 0.000 0.975 8 Q CA 0.968 56.766 55.803 -0.009 0.000 0.866 8 Q CB -0.147 28.588 28.738 -0.006 0.000 0.915 8 Q HN 0.293 nan 8.270 nan 0.000 0.440 9 K N 1.081 121.483 120.400 0.004 0.000 2.026 9 K HA -0.092 4.227 4.320 -0.000 0.000 0.208 9 K C 1.973 178.597 176.600 0.040 0.000 1.048 9 K CA 1.098 57.396 56.287 0.019 0.000 0.929 9 K CB -0.074 32.436 32.500 0.016 0.000 0.713 9 K HN 0.097 nan 8.250 nan 0.000 0.439 10 V N 1.855 121.784 119.914 0.026 0.000 2.515 10 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 10 V C 2.436 178.580 176.094 0.084 0.000 1.058 10 V CA 1.357 63.683 62.300 0.043 0.000 1.064 10 V CB -0.397 31.374 31.823 -0.086 0.000 0.675 10 V HN 0.237 nan 8.190 nan 0.000 0.461 11 I N -0.244 120.343 120.570 0.028 0.000 2.252 11 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 11 I C 2.704 178.843 176.117 0.037 0.000 1.102 11 I CA 1.464 62.776 61.300 0.021 0.000 1.385 11 I CB -0.420 37.570 38.000 -0.017 0.000 1.064 11 I HN 0.349 nan 8.210 nan 0.000 0.414 12 Q N 0.326 120.147 119.800 0.034 0.000 2.167 12 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 12 Q C 2.077 178.103 176.000 0.044 0.000 0.970 12 Q CA 1.360 57.177 55.803 0.024 0.000 0.855 12 Q CB -0.071 28.680 28.738 0.021 0.000 0.911 12 Q HN 0.536 nan 8.270 nan 0.000 0.438 13 E N -0.113 120.152 120.200 0.108 0.000 2.046 13 E HA -0.120 4.229 4.350 -0.000 0.000 0.190 13 E C 0.643 177.298 176.600 0.091 0.000 0.982 13 E CA 0.733 57.215 56.400 0.137 0.000 0.800 13 E CB 0.197 30.073 29.700 0.294 0.000 0.756 13 E HN 0.219 nan 8.360 nan 0.000 0.449 14 F N 0.534 120.459 119.950 -0.041 0.000 2.660 14 F HA 0.361 4.887 4.527 -0.000 0.000 0.302 14 F C 0.652 176.414 175.800 -0.064 0.000 1.103 14 F CA -0.244 57.730 58.000 -0.044 0.000 1.340 14 F CB 0.009 38.986 39.000 -0.039 0.000 1.048 14 F HN -0.034 nan 8.300 nan 0.000 0.551 15 A N 0.435 123.279 122.820 0.041 0.000 2.346 15 A HA 0.393 4.713 4.320 -0.000 0.000 0.255 15 A C 1.429 178.965 177.584 -0.081 0.000 1.113 15 A CA -0.201 51.789 52.037 -0.078 0.000 0.798 15 A CB 0.501 19.419 19.000 -0.137 0.000 1.073 15 A HN 0.451 nan 8.150 nan 0.000 0.502 16 R N -1.280 119.132 120.500 -0.145 0.000 2.446 16 R HA 0.293 4.633 4.340 -0.000 0.000 0.254 16 R C -1.089 175.293 176.300 0.137 0.000 0.918 16 R CA 0.384 56.485 56.100 0.002 0.000 1.069 16 R CB 0.445 30.792 30.300 0.078 0.000 1.194 16 R HN 0.723 nan 8.270 nan 0.000 0.534 17 F N -2.737 117.224 119.950 0.018 0.000 2.769 17 F HA 0.412 4.939 4.527 -0.001 0.000 0.313 17 F C -3.224 172.586 175.800 0.015 0.000 1.146 17 F CA -3.278 54.730 58.000 0.014 0.000 0.934 17 F CB 0.346 39.355 39.000 0.014 0.000 1.283 17 F HN -0.288 nan 8.300 nan 0.000 0.443 18 P HA 0.355 nan 4.420 nan 0.000 0.258 18 P C 0.628 178.124 177.300 0.326 0.000 1.214 18 P CA 1.825 65.063 63.100 0.230 0.000 0.872 18 P CB 0.199 32.006 31.700 0.177 0.000 0.890 19 G N 2.252 111.100 108.800 0.080 0.000 2.192 19 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.193 19 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.193 19 G C -0.117 174.693 174.900 -0.151 0.000 0.999 19 G CA -0.407 44.747 45.100 0.090 0.000 0.659 19 G HN 0.593 nan 8.290 nan 0.000 0.503 20 D N 0.968 120.936 120.400 -0.720 0.000 2.308 20 D HA 0.576 5.216 4.640 -0.000 0.000 0.251 20 D C 1.461 177.562 176.300 -0.331 0.000 1.127 20 D CA 0.903 54.384 54.000 -0.865 0.000 0.876 20 D CB 1.060 41.062 40.800 -1.332 0.000 1.176 20 D HN 0.370 nan 8.370 nan 0.000 0.446 21 T N -0.611 113.832 114.554 -0.186 0.000 3.130 21 T HA 0.287 4.637 4.350 -0.000 0.000 0.288 21 T C 1.197 175.859 174.700 -0.063 0.000 0.936 21 T CA 0.074 62.117 62.100 -0.096 0.000 0.897 21 T CB 0.322 69.157 68.868 -0.055 0.000 1.178 21 T HN 0.331 nan 8.240 nan 0.000 0.543 22 G N 1.765 110.530 108.800 -0.058 0.000 3.104 22 G HA2 0.329 4.289 3.960 -0.000 0.000 0.237 22 G HA3 0.329 4.289 3.960 -0.000 0.000 0.237 22 G C 0.613 175.504 174.900 -0.016 0.000 1.035 22 G CA 0.290 45.373 45.100 -0.028 0.000 0.844 22 G HN 0.695 nan 8.290 nan 0.000 0.531 23 S N 0.050 115.739 115.700 -0.019 0.000 2.553 23 S HA 0.049 4.519 4.470 -0.000 0.000 0.271 23 S C 1.451 176.073 174.600 0.036 0.000 1.362 23 S CA 0.875 59.089 58.200 0.022 0.000 1.010 23 S CB 0.739 63.949 63.200 0.017 0.000 0.865 23 S HN 0.007 nan 8.310 nan 0.000 0.543 24 T N 1.614 116.215 114.554 0.078 0.000 2.881 24 T HA -0.077 4.273 4.350 -0.000 0.000 0.270 24 T C 1.458 176.216 174.700 0.096 0.000 1.068 24 T CA 1.886 64.044 62.100 0.097 0.000 1.131 24 T CB -0.430 68.556 68.868 0.195 0.000 0.871 24 T HN 0.713 nan 8.240 nan 0.000 0.479 25 E N 0.696 120.959 120.200 0.104 0.000 2.008 25 E HA -0.022 4.327 4.350 -0.000 0.000 0.191 25 E C 2.433 179.108 176.600 0.126 0.000 0.986 25 E CA 0.599 57.089 56.400 0.150 0.000 0.807 25 E CB -0.815 28.982 29.700 0.162 0.000 0.766 25 E HN 0.163 nan 8.360 nan 0.000 0.450 26 V N 1.267 121.230 119.914 0.081 0.000 2.282 26 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 26 V C 2.356 178.425 176.094 -0.042 0.000 1.057 26 V CA 2.074 64.386 62.300 0.020 0.000 1.032 26 V CB -0.575 31.239 31.823 -0.016 0.000 0.645 26 V HN 0.304 nan 8.190 nan 0.000 0.447 27 Q N -0.796 118.990 119.800 -0.024 0.000 2.096 27 Q HA -0.192 4.147 4.340 -0.000 0.000 0.204 27 Q C 2.350 178.318 176.000 -0.052 0.000 0.982 27 Q CA 2.027 57.808 55.803 -0.037 0.000 0.850 27 Q CB -0.268 28.457 28.738 -0.022 0.000 0.901 27 Q HN 0.574 nan 8.270 nan 0.000 0.422 28 V N 0.586 120.479 119.914 -0.035 0.000 2.358 28 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 28 V C 2.237 178.239 176.094 -0.153 0.000 1.047 28 V CA 1.648 63.918 62.300 -0.050 0.000 1.035 28 V CB -0.888 30.940 31.823 0.008 0.000 0.658 28 V HN 0.382 nan 8.190 nan 0.000 0.452 29 A N -0.202 122.453 122.820 -0.276 0.000 1.908 29 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 29 A C 2.096 179.463 177.584 -0.362 0.000 1.181 29 A CA 1.821 53.494 52.037 -0.607 0.000 0.627 29 A CB -0.502 17.874 19.000 -1.039 0.000 0.818 29 A HN 0.414 nan 8.150 nan 0.000 0.445 30 L N -0.730 120.359 121.223 -0.222 0.000 2.044 30 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 30 L C 2.395 179.198 176.870 -0.112 0.000 1.075 30 L CA 1.060 55.813 54.840 -0.145 0.000 0.747 30 L CB -0.991 41.008 42.059 -0.100 0.000 0.903 30 L HN 0.227 nan 8.230 nan 0.000 0.435 31 L N -0.639 120.528 121.223 -0.095 0.000 1.989 31 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 31 L C 2.468 179.294 176.870 -0.072 0.000 1.071 31 L CA 2.017 56.816 54.840 -0.068 0.000 0.749 31 L CB -1.713 40.316 42.059 -0.049 0.000 0.890 31 L HN 0.319 nan 8.230 nan 0.000 0.431 32 T N 0.481 114.978 114.554 -0.095 0.000 2.536 32 T HA -0.297 4.053 4.350 -0.000 0.000 0.263 32 T C 1.887 176.536 174.700 -0.085 0.000 1.115 32 T CA 2.045 64.089 62.100 -0.093 0.000 1.180 32 T CB -0.744 68.039 68.868 -0.141 0.000 0.864 32 T HN 0.270 nan 8.240 nan 0.000 0.419 33 L N 1.244 122.396 121.223 -0.118 0.000 2.064 33 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 33 L C 2.436 179.272 176.870 -0.057 0.000 1.077 33 L CA 1.866 56.652 54.840 -0.089 0.000 0.766 33 L CB -0.460 41.535 42.059 -0.106 0.000 0.890 33 L HN 0.151 nan 8.230 nan 0.000 0.435 34 R N -0.646 119.820 120.500 -0.058 0.000 2.090 34 R HA -0.001 4.339 4.340 -0.000 0.000 0.228 34 R C 2.279 178.564 176.300 -0.025 0.000 1.110 34 R CA 1.638 57.714 56.100 -0.041 0.000 0.973 34 R CB -0.361 29.912 30.300 -0.045 0.000 0.869 34 R HN 0.449 nan 8.270 nan 0.000 0.440 35 I N 0.812 121.367 120.570 -0.025 0.000 2.614 35 I HA -0.221 3.949 4.170 -0.000 0.000 0.258 35 I C 1.464 177.586 176.117 0.008 0.000 1.189 35 I CA 1.193 62.489 61.300 -0.007 0.000 1.462 35 I CB -0.291 37.703 38.000 -0.009 0.000 1.092 35 I HN 0.268 nan 8.210 nan 0.000 0.442 36 N N 0.512 119.212 118.700 -0.001 0.000 2.197 36 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 36 N C 1.705 177.229 175.510 0.024 0.000 1.030 36 N CA 0.343 53.399 53.050 0.010 0.000 0.851 36 N CB 0.067 38.552 38.487 -0.003 0.000 1.003 36 N HN 0.159 nan 8.380 nan 0.000 0.430 37 R N 0.977 121.486 120.500 0.015 0.000 2.249 37 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 37 R C 1.776 178.111 176.300 0.058 0.000 1.121 37 R CA 0.573 56.689 56.100 0.027 0.000 0.997 37 R CB -0.481 29.823 30.300 0.005 0.000 0.867 37 R HN 0.305 nan 8.270 nan 0.000 0.465 38 L N -0.022 121.236 121.223 0.059 0.000 2.253 38 L HA 0.110 4.450 4.340 -0.000 0.000 0.205 38 L C 1.879 178.847 176.870 0.163 0.000 1.078 38 L CA 1.299 56.201 54.840 0.103 0.000 0.805 38 L CB -0.177 41.917 42.059 0.058 0.000 0.963 38 L HN -0.114 nan 8.230 nan 0.000 0.459 39 S N -0.089 115.674 115.700 0.106 0.000 2.356 39 S HA -0.154 4.315 4.470 -0.000 0.000 0.223 39 S C 1.790 176.438 174.600 0.080 0.000 1.032 39 S CA 1.242 59.497 58.200 0.092 0.000 1.005 39 S CB -0.398 62.838 63.200 0.062 0.000 0.867 39 S HN 0.454 nan 8.310 nan 0.000 0.449 40 E N 0.660 120.905 120.200 0.074 0.000 2.171 40 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 40 E C 1.897 178.546 176.600 0.083 0.000 0.997 40 E CA 1.368 57.804 56.400 0.060 0.000 0.810 40 E CB -0.320 29.413 29.700 0.055 0.000 0.738 40 E HN 0.738 nan 8.360 nan 0.000 0.467 41 H N 0.458 119.557 119.070 0.048 0.000 2.276 41 H HA 0.004 4.560 4.556 -0.000 0.000 0.301 41 H C 2.251 177.639 175.328 0.100 0.000 1.073 41 H CA 1.622 57.722 56.048 0.086 0.000 1.311 41 H CB -0.487 29.321 29.762 0.077 0.000 1.379 41 H HN 0.030 nan 8.280 nan 0.000 0.494 42 L N 0.265 121.453 121.223 -0.058 0.000 2.197 42 L HA -0.229 4.111 4.340 -0.000 0.000 0.215 42 L C 2.457 179.239 176.870 -0.145 0.000 1.095 42 L CA 1.134 55.904 54.840 -0.116 0.000 0.764 42 L CB -0.476 41.623 42.059 0.066 0.000 0.897 42 L HN 0.307 nan 8.230 nan 0.000 0.436 43 K N -0.019 120.319 120.400 -0.103 0.000 2.002 43 K HA -0.118 4.201 4.320 -0.000 0.000 0.209 43 K C 2.114 178.615 176.600 -0.165 0.000 1.048 43 K CA 1.220 57.448 56.287 -0.099 0.000 0.930 43 K CB -0.650 31.814 32.500 -0.059 0.000 0.714 43 K HN 0.168 nan 8.250 nan 0.000 0.438 44 V N 1.156 120.935 119.914 -0.225 0.000 2.261 44 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 44 V C 1.131 176.886 176.094 -0.565 0.000 1.047 44 V CA 1.494 63.568 62.300 -0.376 0.000 1.015 44 V CB -0.482 31.091 31.823 -0.415 0.000 0.642 44 V HN 0.321 nan 8.190 nan 0.000 0.446 45 H N 0.472 119.352 119.070 -0.316 0.000 2.482 45 H HA 0.296 4.852 4.556 -0.000 0.000 0.231 45 H C 0.729 175.904 175.328 -0.255 0.000 1.612 45 H CA -0.246 55.636 56.048 -0.277 0.000 1.279 45 H CB 0.180 29.748 29.762 -0.324 0.000 1.562 45 H HN 0.440 nan 8.280 nan 0.000 0.553 46 K N 0.637 120.953 120.400 -0.141 0.000 2.555 46 K HA -0.026 4.294 4.320 -0.000 0.000 0.193 46 K C 1.415 177.893 176.600 -0.205 0.000 1.032 46 K CA 0.375 56.581 56.287 -0.135 0.000 1.004 46 K CB 0.427 32.868 32.500 -0.099 0.000 0.804 46 K HN 0.307 nan 8.250 nan 0.000 0.496 47 K N 0.739 121.026 120.400 -0.189 0.000 2.167 47 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 47 K C 0.421 176.721 176.600 -0.500 0.000 1.052 47 K CA 0.354 56.469 56.287 -0.287 0.000 0.956 47 K CB 0.090 32.533 32.500 -0.096 0.000 0.735 47 K HN 0.035 nan 8.250 nan 0.000 0.451 48 D N 1.507 121.768 120.400 -0.231 0.000 2.359 48 D HA -0.072 4.568 4.640 -0.000 0.000 0.273 48 D C 0.621 176.859 176.300 -0.102 0.000 1.362 48 D CA 0.518 54.469 54.000 -0.081 0.000 1.010 48 D CB 0.250 41.112 40.800 0.102 0.000 1.090 48 D HN 0.220 nan 8.370 nan 0.000 0.521 49 H N 1.889 121.053 119.070 0.157 0.000 2.582 49 H HA -0.030 4.526 4.556 -0.000 0.000 0.269 49 H C 1.656 177.108 175.328 0.208 0.000 0.962 49 H CA 0.158 56.303 56.048 0.162 0.000 1.230 49 H CB 0.427 30.254 29.762 0.109 0.000 1.445 49 H HN 0.603 nan 8.280 nan 0.000 0.528 50 H N 1.003 120.187 119.070 0.189 0.000 2.261 50 H HA -0.037 4.519 4.556 -0.000 0.000 0.301 50 H C 1.825 177.211 175.328 0.096 0.000 1.067 50 H CA 1.412 57.532 56.048 0.120 0.000 1.297 50 H CB 0.389 30.198 29.762 0.077 0.000 1.377 50 H HN 0.132 nan 8.280 nan 0.000 0.492 51 S N -0.333 115.517 115.700 0.249 0.000 2.440 51 S HA -0.198 4.272 4.470 -0.000 0.000 0.238 51 S C 1.870 176.548 174.600 0.129 0.000 1.010 51 S CA 1.337 59.631 58.200 0.155 0.000 0.972 51 S CB -0.397 62.897 63.200 0.157 0.000 0.774 51 S HN 0.575 nan 8.310 nan 0.000 0.501 52 H N 1.946 121.072 119.070 0.093 0.000 2.353 52 H HA 0.002 4.558 4.556 -0.000 0.000 0.300 52 H C 2.054 177.403 175.328 0.034 0.000 1.090 52 H CA 1.844 57.937 56.048 0.074 0.000 1.327 52 H CB -0.163 29.657 29.762 0.098 0.000 1.383 52 H HN 0.274 nan 8.280 nan 0.000 0.508 53 R N -0.222 120.133 120.500 -0.241 0.000 2.136 53 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 53 R C 2.733 178.888 176.300 -0.242 0.000 1.131 53 R CA 1.488 57.415 56.100 -0.288 0.000 0.937 53 R CB -1.170 29.007 30.300 -0.204 0.000 0.863 53 R HN 0.511 nan 8.270 nan 0.000 0.435 54 G N 1.670 110.384 108.800 -0.142 0.000 2.574 54 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.220 54 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.220 54 G C 1.428 176.265 174.900 -0.105 0.000 1.173 54 G CA 1.196 46.239 45.100 -0.095 0.000 0.772 54 G HN 0.302 nan 8.290 nan 0.000 0.585 55 L N 0.199 121.352 121.223 -0.117 0.000 2.013 55 L HA -0.074 4.265 4.340 -0.000 0.000 0.212 55 L C 2.887 179.688 176.870 -0.115 0.000 1.073 55 L CA 1.354 56.144 54.840 -0.084 0.000 0.753 55 L CB -0.239 41.807 42.059 -0.021 0.000 0.890 55 L HN 0.270 nan 8.230 nan 0.000 0.432 56 L N -0.994 120.091 121.223 -0.231 0.000 2.021 56 L HA -0.324 4.016 4.340 -0.000 0.000 0.215 56 L C 2.642 179.458 176.870 -0.090 0.000 1.074 56 L CA 2.116 56.856 54.840 -0.166 0.000 0.760 56 L CB -0.634 41.289 42.059 -0.227 0.000 0.889 56 L HN 0.425 nan 8.230 nan 0.000 0.433 57 M N -0.997 118.548 119.600 -0.093 0.000 2.066 57 M HA -0.247 4.233 4.480 -0.000 0.000 0.259 57 M C 2.423 178.698 176.300 -0.042 0.000 1.074 57 M CA 1.883 57.147 55.300 -0.060 0.000 1.114 57 M CB -0.546 32.017 32.600 -0.062 0.000 1.306 57 M HN 0.180 nan 8.290 nan 0.000 0.411 58 M N 0.131 119.706 119.600 -0.043 0.000 2.192 58 M HA -0.189 4.291 4.480 -0.000 0.000 0.259 58 M C 2.143 178.431 176.300 -0.020 0.000 1.071 58 M CA 1.264 56.545 55.300 -0.031 0.000 1.082 58 M CB -0.816 31.765 32.600 -0.032 0.000 1.373 58 M HN 0.152 nan 8.290 nan 0.000 0.408 59 V N 0.017 119.920 119.914 -0.018 0.000 2.358 59 V HA -0.157 3.962 4.120 -0.000 0.000 0.246 59 V C 2.576 178.671 176.094 0.002 0.000 1.047 59 V CA 2.131 64.429 62.300 -0.003 0.000 1.035 59 V CB -1.648 30.176 31.823 0.002 0.000 0.658 59 V HN 0.619 nan 8.190 nan 0.000 0.452 60 G N -0.652 108.144 108.800 -0.005 0.000 2.394 60 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.214 60 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.214 60 G C 1.512 176.414 174.900 0.004 0.000 1.176 60 G CA 0.930 46.031 45.100 0.001 0.000 0.786 60 G HN 0.485 nan 8.290 nan 0.000 0.533 61 Q N 0.644 120.440 119.800 -0.006 0.000 2.112 61 Q HA -0.122 4.217 4.340 -0.000 0.000 0.206 61 Q C 2.414 178.418 176.000 0.006 0.000 0.987 61 Q CA 2.024 57.823 55.803 -0.006 0.000 0.858 61 Q CB -0.399 28.329 28.738 -0.018 0.000 0.905 61 Q HN 0.543 nan 8.270 nan 0.000 0.420 62 R N -0.593 119.912 120.500 0.008 0.000 2.090 62 R HA -0.071 4.269 4.340 -0.000 0.000 0.228 62 R C 2.378 178.707 176.300 0.048 0.000 1.110 62 R CA 1.312 57.424 56.100 0.021 0.000 0.973 62 R CB -0.160 30.146 30.300 0.009 0.000 0.869 62 R HN 0.245 nan 8.270 nan 0.000 0.440 63 R N 0.331 120.858 120.500 0.045 0.000 2.096 63 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 63 R C 2.249 178.593 176.300 0.073 0.000 1.127 63 R CA 1.538 57.676 56.100 0.063 0.000 0.968 63 R CB 0.004 30.332 30.300 0.047 0.000 0.861 63 R HN 0.206 nan 8.270 nan 0.000 0.440 64 R N 0.013 120.547 120.500 0.056 0.000 2.075 64 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 64 R C 2.361 178.721 176.300 0.100 0.000 1.126 64 R CA 1.426 57.563 56.100 0.063 0.000 0.963 64 R CB -0.374 29.947 30.300 0.035 0.000 0.858 64 R HN 0.253 nan 8.270 nan 0.000 0.435 65 L N 0.659 121.936 121.223 0.089 0.000 1.994 65 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 65 L C 2.469 179.473 176.870 0.225 0.000 1.071 65 L CA 1.277 56.192 54.840 0.124 0.000 0.745 65 L CB -0.491 41.612 42.059 0.073 0.000 0.892 65 L HN 0.194 nan 8.230 nan 0.000 0.431 66 L N -0.574 120.765 121.223 0.192 0.000 2.042 66 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 66 L C 2.831 179.824 176.870 0.206 0.000 1.076 66 L CA 1.202 56.204 54.840 0.269 0.000 0.749 66 L CB -0.423 41.803 42.059 0.278 0.000 0.893 66 L HN 0.237 nan 8.230 nan 0.000 0.432 67 R N -0.672 119.906 120.500 0.130 0.000 2.080 67 R HA -0.270 4.069 4.340 -0.000 0.000 0.236 67 R C 2.396 178.716 176.300 0.034 0.000 1.137 67 R CA 2.057 58.183 56.100 0.044 0.000 0.943 67 R CB -0.659 29.675 30.300 0.056 0.000 0.846 67 R HN 0.327 nan 8.270 nan 0.000 0.431 68 Y N 0.317 120.621 120.300 0.007 0.000 2.114 68 Y HA -0.267 4.284 4.550 0.001 0.000 0.282 68 Y C 1.837 177.744 175.900 0.013 0.000 1.165 68 Y CA 1.943 60.048 58.100 0.008 0.000 1.148 68 Y CB -0.485 37.989 38.460 0.023 0.000 0.972 68 Y HN 0.165 nan 8.280 nan 0.000 0.504 69 L N 0.797 122.022 121.223 0.003 0.000 2.027 69 L HA -0.193 4.147 4.340 -0.000 0.000 0.206 69 L C 2.697 179.499 176.870 -0.113 0.000 1.074 69 L CA 2.264 57.080 54.840 -0.039 0.000 0.745 69 L CB -1.162 41.053 42.059 0.261 0.000 0.898 69 L HN 0.488 nan 8.230 nan 0.000 0.433 70 Q N 0.369 120.040 119.800 -0.216 0.000 2.014 70 Q HA -0.268 4.072 4.340 -0.000 0.000 0.207 70 Q C 1.616 177.401 176.000 -0.358 0.000 0.993 70 Q CA 2.322 57.734 55.803 -0.652 0.000 0.850 70 Q CB -0.180 27.976 28.738 -0.971 0.000 0.916 70 Q HN 0.635 nan 8.270 nan 0.000 0.417 71 R N -0.562 119.770 120.500 -0.280 0.000 2.788 71 R HA 0.097 4.437 4.340 -0.000 0.000 0.264 71 R C 0.699 176.857 176.300 -0.237 0.000 1.267 71 R CA 0.659 56.632 56.100 -0.212 0.000 1.213 71 R CB 0.468 30.674 30.300 -0.156 0.000 1.256 71 R HN 0.170 nan 8.270 nan 0.000 0.556 72 E N 0.180 120.216 120.200 -0.274 0.000 2.684 72 E HA 0.052 4.402 4.350 -0.000 0.000 0.204 72 E C -0.749 175.751 176.600 -0.167 0.000 0.900 72 E CA 0.285 56.504 56.400 -0.302 0.000 1.481 72 E CB 0.829 30.144 29.700 -0.642 0.000 1.468 72 E HN 0.229 nan 8.360 nan 0.000 0.778 73 D N -0.170 120.161 120.400 -0.115 0.000 2.826 73 D HA 0.164 4.804 4.640 -0.000 0.000 0.239 73 D C -2.263 174.056 176.300 0.030 0.000 1.329 73 D CA -1.390 52.592 54.000 -0.031 0.000 0.854 73 D CB 1.123 41.921 40.800 -0.004 0.000 1.494 73 D HN -0.122 nan 8.370 nan 0.000 0.540 74 P HA -0.189 nan 4.420 nan 0.000 0.216 74 P C 1.334 178.720 177.300 0.142 0.000 1.154 74 P CA 1.137 64.292 63.100 0.091 0.000 0.865 74 P CB 0.515 32.229 31.700 0.023 0.000 0.789 75 E N -0.392 119.853 120.200 0.075 0.000 2.048 75 E HA -0.223 4.127 4.350 -0.000 0.000 0.202 75 E C 2.063 178.702 176.600 0.066 0.000 1.021 75 E CA 1.360 57.795 56.400 0.058 0.000 0.825 75 E CB -0.797 28.924 29.700 0.034 0.000 0.756 75 E HN 0.294 nan 8.360 nan 0.000 0.454 76 R N -0.194 120.349 120.500 0.072 0.000 2.096 76 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 76 R C 2.356 178.711 176.300 0.091 0.000 1.127 76 R CA 1.064 57.206 56.100 0.070 0.000 0.968 76 R CB -0.810 29.537 30.300 0.079 0.000 0.861 76 R HN 0.316 nan 8.270 nan 0.000 0.440 77 Y N 2.777 123.083 120.300 0.011 0.000 2.060 77 Y HA -0.309 4.240 4.550 -0.000 0.000 0.276 77 Y C 2.734 178.647 175.900 0.021 0.000 1.127 77 Y CA 2.233 60.344 58.100 0.018 0.000 1.104 77 Y CB -0.409 38.053 38.460 0.003 0.000 0.983 77 Y HN 0.016 nan 8.280 nan 0.000 0.483 78 R N 0.873 121.413 120.500 0.067 0.000 2.140 78 R HA -0.255 4.085 4.340 -0.000 0.000 0.250 78 R C 2.217 178.449 176.300 -0.113 0.000 1.150 78 R CA 1.943 58.020 56.100 -0.037 0.000 0.966 78 R CB -1.408 28.940 30.300 0.080 0.000 0.869 78 R HN 0.399 nan 8.270 nan 0.000 0.445 79 A N 1.607 124.386 122.820 -0.067 0.000 1.877 79 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 79 A C 2.245 179.770 177.584 -0.099 0.000 1.186 79 A CA 1.409 53.403 52.037 -0.071 0.000 0.620 79 A CB -0.554 18.416 19.000 -0.051 0.000 0.822 79 A HN 0.360 nan 8.150 nan 0.000 0.443 80 L N -0.363 120.794 121.223 -0.109 0.000 2.131 80 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 80 L C 1.902 178.716 176.870 -0.094 0.000 1.092 80 L CA 1.522 56.325 54.840 -0.063 0.000 0.759 80 L CB -0.238 41.807 42.059 -0.024 0.000 0.903 80 L HN 0.345 nan 8.230 nan 0.000 0.435 81 I N -0.023 120.396 120.570 -0.253 0.000 2.584 81 I HA -0.136 4.034 4.170 -0.000 0.000 0.255 81 I C 2.161 178.214 176.117 -0.108 0.000 1.145 81 I CA 1.082 62.242 61.300 -0.233 0.000 1.462 81 I CB -1.241 36.506 38.000 -0.421 0.000 1.102 81 I HN 0.531 nan 8.210 nan 0.000 0.433 82 E N 1.001 121.144 120.200 -0.094 0.000 2.479 82 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 82 E C 1.614 178.195 176.600 -0.031 0.000 1.049 82 E CA 0.102 56.473 56.400 -0.048 0.000 0.870 82 E CB -0.038 29.637 29.700 -0.042 0.000 0.944 82 E HN 0.301 nan 8.360 nan 0.000 0.492 83 K N 0.903 121.287 120.400 -0.027 0.000 2.397 83 K HA 0.222 4.542 4.320 -0.000 0.000 0.202 83 K C 0.542 177.200 176.600 0.097 0.000 1.022 83 K CA 0.043 56.323 56.287 -0.011 0.000 1.141 83 K CB 0.383 32.827 32.500 -0.093 0.000 0.857 83 K HN 0.219 nan 8.250 nan 0.000 0.514 84 L N -2.832 118.431 121.223 0.068 0.000 1.472 84 L HA 0.300 4.640 4.340 -0.000 0.000 0.115 84 L C 0.488 177.376 176.870 0.030 0.000 1.417 84 L CA -0.142 54.746 54.840 0.080 0.000 1.136 84 L CB 0.897 43.017 42.059 0.102 0.000 2.347 84 L HN 0.203 nan 8.230 nan 0.000 0.464 85 G N 0.342 109.147 108.800 0.007 0.000 2.369 85 G HA2 0.382 4.342 3.960 -0.000 0.000 0.295 85 G HA3 0.382 4.342 3.960 -0.000 0.000 0.295 85 G C -1.989 172.908 174.900 -0.004 0.000 1.298 85 G CA 0.130 45.231 45.100 0.001 0.000 0.940 85 G HN 0.218 nan 8.290 nan 0.000 0.536 86 I N 0.000 120.574 120.570 0.007 0.000 2.984 86 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 86 I CA 0.000 61.311 61.300 0.019 0.000 1.566 86 I CB 0.000 38.014 38.000 0.023 0.000 1.214 86 I HN 0.000 nan 8.210 nan 0.000 0.494