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 1xk4_1_C DATA FIRST_RESID 4 DATA SEQUENCE KMSQLERNIE TIINTFHQYS VKLGHPDTLN QGEFKELVRK DLQNFLKKEN DATA SEQUENCE KNEKVIEHIM EDLDTNADKQ LSFEEFIMLM ARLTWASHE 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.604 176.600 0.006 0.000 0.988 4 K CA 0.000 56.290 56.287 0.005 0.000 0.838 4 K CB 0.000 32.502 32.500 0.003 0.000 1.064 5 M N 3.437 123.041 119.600 0.006 0.000 2.284 5 M HA -0.018 4.462 4.480 0.000 0.000 0.351 5 M C 0.734 177.041 176.300 0.012 0.000 1.443 5 M CA 0.388 55.693 55.300 0.009 0.000 1.031 5 M CB 0.631 33.236 32.600 0.009 0.000 1.893 5 M HN 0.242 nan 8.290 nan 0.000 0.456 6 S N 2.833 118.541 115.700 0.013 0.000 2.596 6 S HA 0.005 4.475 4.470 0.000 0.000 0.260 6 S C 0.766 175.378 174.600 0.021 0.000 1.336 6 S CA -0.396 57.813 58.200 0.016 0.000 0.993 6 S CB 1.104 64.314 63.200 0.016 0.000 0.923 6 S HN 0.872 nan 8.310 nan 0.000 0.567 7 Q N -0.408 119.405 119.800 0.023 0.000 2.084 7 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 7 Q C 1.901 177.922 176.000 0.034 0.000 0.978 7 Q CA 1.495 57.315 55.803 0.028 0.000 0.844 7 Q CB -0.309 28.446 28.738 0.028 0.000 0.898 7 Q HN 0.772 nan 8.270 nan 0.000 0.426 8 L N 1.161 122.404 121.223 0.033 0.000 2.046 8 L HA -0.158 4.182 4.340 0.000 0.000 0.208 8 L C 1.797 178.691 176.870 0.041 0.000 1.077 8 L CA 1.933 56.797 54.840 0.039 0.000 0.747 8 L CB -0.419 41.661 42.059 0.034 0.000 0.896 8 L HN 0.239 nan 8.230 nan 0.000 0.432 9 E N -0.905 119.314 120.200 0.032 0.000 2.077 9 E HA -0.227 4.123 4.350 0.000 0.000 0.193 9 E C 2.303 178.923 176.600 0.033 0.000 0.989 9 E CA 1.188 57.605 56.400 0.029 0.000 0.800 9 E CB -0.130 29.581 29.700 0.018 0.000 0.746 9 E HN 0.446 nan 8.360 nan 0.000 0.452 10 R N 0.570 121.090 120.500 0.033 0.000 2.081 10 R HA -0.085 4.255 4.340 0.000 0.000 0.235 10 R C 2.009 178.339 176.300 0.051 0.000 1.131 10 R CA 1.168 57.289 56.100 0.036 0.000 0.960 10 R CB -0.192 30.127 30.300 0.032 0.000 0.856 10 R HN 0.176 nan 8.270 nan 0.000 0.436 11 N N 0.838 119.573 118.700 0.058 0.000 2.142 11 N HA -0.108 4.632 4.740 0.000 0.000 0.186 11 N C 1.892 177.460 175.510 0.097 0.000 1.023 11 N CA 1.113 54.208 53.050 0.075 0.000 0.852 11 N CB -0.181 38.350 38.487 0.074 0.000 0.998 11 N HN 0.201 nan 8.380 nan 0.000 0.424 12 I N 1.399 122.023 120.570 0.090 0.000 2.226 12 I HA -0.224 3.946 4.170 0.000 0.000 0.245 12 I C 2.463 178.642 176.117 0.104 0.000 1.100 12 I CA 1.023 62.391 61.300 0.113 0.000 1.374 12 I CB -0.156 37.897 38.000 0.088 0.000 1.057 12 I HN 0.216 nan 8.210 nan 0.000 0.413 13 E N 0.461 120.700 120.200 0.066 0.000 2.085 13 E HA -0.228 4.122 4.350 0.000 0.000 0.194 13 E C 2.040 178.690 176.600 0.084 0.000 0.994 13 E CA 1.866 58.296 56.400 0.049 0.000 0.801 13 E CB 0.058 29.775 29.700 0.028 0.000 0.743 13 E HN 0.395 nan 8.360 nan 0.000 0.453 14 T N 1.170 115.783 114.554 0.097 0.000 2.684 14 T HA -0.159 4.191 4.350 0.000 0.000 0.267 14 T C 1.872 176.682 174.700 0.183 0.000 1.036 14 T CA 1.523 63.694 62.100 0.117 0.000 1.148 14 T CB -0.227 68.701 68.868 0.100 0.000 0.863 14 T HN 0.197 nan 8.240 nan 0.000 0.436 15 I N 0.457 121.162 120.570 0.225 0.000 2.163 15 I HA -0.165 4.005 4.170 0.000 0.000 0.243 15 I C 2.241 178.629 176.117 0.452 0.000 1.085 15 I CA 1.399 62.916 61.300 0.363 0.000 1.347 15 I CB -0.406 37.825 38.000 0.385 0.000 1.044 15 I HN 0.221 nan 8.210 nan 0.000 0.408 16 I N 0.678 121.423 120.570 0.292 0.000 2.252 16 I HA -0.271 3.899 4.170 0.000 0.000 0.245 16 I C 2.085 178.343 176.117 0.234 0.000 1.102 16 I CA 1.282 62.675 61.300 0.155 0.000 1.385 16 I CB -0.439 37.495 38.000 -0.111 0.000 1.064 16 I HN 0.282 nan 8.210 nan 0.000 0.414 17 N N 0.122 118.929 118.700 0.179 0.000 2.270 17 N HA -0.105 4.635 4.740 0.000 0.000 0.181 17 N C 1.804 177.452 175.510 0.230 0.000 1.016 17 N CA 1.363 54.516 53.050 0.173 0.000 0.870 17 N CB -0.475 38.071 38.487 0.098 0.000 0.979 17 N HN 0.280 nan 8.380 nan 0.000 0.431 18 T N 0.683 115.396 114.554 0.264 0.000 2.701 18 T HA -0.071 4.279 4.350 0.000 0.000 0.263 18 T C 1.619 176.522 174.700 0.339 0.000 1.040 18 T CA 0.601 62.876 62.100 0.292 0.000 1.147 18 T CB -0.497 68.552 68.868 0.302 0.000 0.865 18 T HN 0.190 nan 8.240 nan 0.000 0.426 19 F N 1.639 121.689 119.950 0.166 0.000 2.087 19 F HA -0.271 4.256 4.527 0.000 0.000 0.299 19 F C 2.396 178.259 175.800 0.105 0.000 1.100 19 F CA 2.228 60.230 58.000 0.004 0.000 1.226 19 F CB -0.477 38.568 39.000 0.076 0.000 0.983 19 F HN 0.301 nan 8.300 nan 0.000 0.479 20 H N -0.512 118.684 119.070 0.210 0.000 2.389 20 H HA -0.132 4.424 4.556 0.000 0.000 0.299 20 H C 2.241 177.539 175.328 -0.049 0.000 1.081 20 H CA 1.780 57.872 56.048 0.073 0.000 1.345 20 H CB -0.377 29.452 29.762 0.111 0.000 1.393 20 H HN 0.354 nan 8.280 nan 0.000 0.520 21 Q N -0.070 119.693 119.800 -0.062 0.000 2.152 21 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 21 Q C 1.355 177.067 176.000 -0.480 0.000 0.985 21 Q CA 2.170 57.805 55.803 -0.280 0.000 0.863 21 Q CB -0.519 28.038 28.738 -0.302 0.000 0.904 21 Q HN 0.702 nan 8.270 nan 0.000 0.422 22 Y N -0.608 119.556 120.300 -0.227 0.000 2.343 22 Y HA 0.064 4.614 4.550 0.000 0.000 0.294 22 Y C 2.664 178.376 175.900 -0.313 0.000 1.122 22 Y CA 0.877 58.832 58.100 -0.242 0.000 1.173 22 Y CB -0.523 37.808 38.460 -0.215 0.000 1.077 22 Y HN 0.284 nan 8.280 nan 0.000 0.542 23 S N -0.599 114.906 115.700 -0.325 0.000 2.400 23 S HA -0.173 4.297 4.470 0.000 0.000 0.232 23 S C 1.998 176.457 174.600 -0.235 0.000 1.025 23 S CA 1.268 59.252 58.200 -0.360 0.000 0.993 23 S CB -1.039 61.819 63.200 -0.569 0.000 0.808 23 S HN 0.258 nan 8.310 nan 0.000 0.478 24 V N 1.420 121.131 119.914 -0.338 0.000 3.217 24 V HA 0.079 4.199 4.120 0.000 0.000 0.264 24 V C 2.151 178.138 176.094 -0.179 0.000 1.135 24 V CA 1.200 63.327 62.300 -0.287 0.000 1.142 24 V CB -0.602 30.911 31.823 -0.516 0.000 0.754 24 V HN 0.481 nan 8.190 nan 0.000 0.484 25 K N -0.379 119.922 120.400 -0.166 0.000 2.148 25 K HA 0.053 4.373 4.320 0.000 0.000 0.204 25 K C 0.341 176.897 176.600 -0.074 0.000 1.050 25 K CA 0.740 56.959 56.287 -0.113 0.000 0.942 25 K CB 0.223 32.666 32.500 -0.095 0.000 0.724 25 K HN 0.253 nan 8.250 nan 0.000 0.446 26 L N -1.373 119.812 121.223 -0.064 0.000 2.653 26 L HA 0.271 4.611 4.340 0.000 0.000 0.257 26 L C 0.023 176.869 176.870 -0.040 0.000 0.969 26 L CA 0.471 55.284 54.840 -0.045 0.000 0.869 26 L CB 1.263 43.306 42.059 -0.028 0.000 1.439 26 L HN 0.484 nan 8.230 nan 0.000 0.414 27 G N 2.570 111.336 108.800 -0.056 0.000 2.552 27 G HA2 -0.225 3.735 3.960 0.000 0.000 0.265 27 G HA3 -0.225 3.735 3.960 0.000 0.000 0.265 27 G C -0.033 174.799 174.900 -0.114 0.000 1.234 27 G CA 0.069 45.121 45.100 -0.080 0.000 0.944 27 G HN 0.863 nan 8.290 nan 0.000 0.568 28 H N 2.352 121.422 119.070 0.000 0.000 3.004 28 H HA 0.171 4.727 4.556 0.000 0.000 0.316 28 H C -1.120 174.211 175.328 0.006 0.000 1.014 28 H CA -0.160 55.896 56.048 0.013 0.000 1.454 28 H CB 1.159 30.939 29.762 0.030 0.000 1.472 28 H HN 0.276 nan 8.280 nan 0.000 0.571 29 P HA -0.090 nan 4.420 nan 0.000 0.226 29 P C 0.795 178.145 177.300 0.084 0.000 1.153 29 P CA 1.031 64.158 63.100 0.044 0.000 0.777 29 P CB 0.424 32.154 31.700 0.050 0.000 0.794 30 D N -0.377 120.124 120.400 0.168 0.000 2.462 30 D HA 0.063 4.703 4.640 0.000 0.000 0.221 30 D C -0.141 176.369 176.300 0.350 0.000 1.173 30 D CA 0.071 54.238 54.000 0.279 0.000 0.831 30 D CB 0.116 41.068 40.800 0.252 0.000 1.001 30 D HN 0.093 nan 8.370 nan 0.000 0.499 31 T N -2.459 112.209 114.554 0.190 0.000 2.906 31 T HA 0.564 4.914 4.350 0.000 0.000 0.295 31 T C -0.207 174.462 174.700 -0.051 0.000 1.075 31 T CA -0.929 61.275 62.100 0.172 0.000 1.005 31 T CB 1.413 70.358 68.868 0.129 0.000 1.136 31 T HN -0.057 nan 8.240 nan 0.000 0.498 32 L N 3.583 124.746 121.223 -0.099 0.000 2.260 32 L HA 0.392 4.732 4.340 0.000 0.000 0.289 32 L C 0.659 177.531 176.870 0.002 0.000 1.057 32 L CA -1.015 53.756 54.840 -0.115 0.000 0.811 32 L CB 0.413 42.416 42.059 -0.093 0.000 1.184 32 L HN 0.801 nan 8.230 nan 0.000 0.429 33 N N 2.015 120.725 118.700 0.018 0.000 2.284 33 N HA -0.033 4.707 4.740 0.000 0.000 0.254 33 N C 0.615 176.163 175.510 0.064 0.000 1.301 33 N CA -0.385 52.688 53.050 0.039 0.000 0.927 33 N CB 0.395 38.908 38.487 0.044 0.000 1.179 33 N HN 0.578 nan 8.380 nan 0.000 0.525 34 Q N -1.056 118.781 119.800 0.062 0.000 2.096 34 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 34 Q C 1.727 177.798 176.000 0.120 0.000 0.982 34 Q CA 1.998 57.860 55.803 0.098 0.000 0.850 34 Q CB -0.767 28.012 28.738 0.067 0.000 0.901 34 Q HN 0.849 nan 8.270 nan 0.000 0.422 35 G N 0.115 108.960 108.800 0.074 0.000 2.408 35 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 35 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 35 G C 1.025 175.955 174.900 0.050 0.000 1.150 35 G CA 0.762 45.895 45.100 0.056 0.000 0.776 35 G HN 0.425 nan 8.290 nan 0.000 0.542 36 E N -0.441 119.793 120.200 0.057 0.000 2.047 36 E HA -0.078 4.272 4.350 0.000 0.000 0.191 36 E C 2.046 178.626 176.600 -0.033 0.000 0.987 36 E CA 0.735 57.160 56.400 0.042 0.000 0.799 36 E CB -0.244 29.471 29.700 0.026 0.000 0.752 36 E HN 0.399 nan 8.360 nan 0.000 0.449 37 F N 2.200 122.086 119.950 -0.106 0.000 2.095 37 F HA -0.205 4.322 4.527 0.000 0.000 0.298 37 F C 1.887 177.627 175.800 -0.099 0.000 1.104 37 F CA 1.599 59.545 58.000 -0.090 0.000 1.232 37 F CB 0.016 39.014 39.000 -0.003 0.000 0.987 37 F HN -0.191 nan 8.300 nan 0.000 0.475 38 K N -0.072 120.295 120.400 -0.055 0.000 2.063 38 K HA -0.246 4.074 4.320 0.000 0.000 0.208 38 K C 2.135 178.602 176.600 -0.222 0.000 1.048 38 K CA 1.917 58.118 56.287 -0.144 0.000 0.928 38 K CB -0.379 32.117 32.500 -0.006 0.000 0.713 38 K HN 0.394 nan 8.250 nan 0.000 0.442 39 E N 1.045 121.123 120.200 -0.203 0.000 2.047 39 E HA -0.159 4.191 4.350 0.000 0.000 0.191 39 E C 2.061 178.366 176.600 -0.491 0.000 0.987 39 E CA 0.677 56.954 56.400 -0.204 0.000 0.799 39 E CB 0.009 29.702 29.700 -0.012 0.000 0.752 39 E HN 0.219 nan 8.360 nan 0.000 0.449 40 L N 0.267 120.936 121.223 -0.924 0.000 2.017 40 L HA -0.181 4.159 4.340 0.000 0.000 0.208 40 L C 2.255 178.829 176.870 -0.493 0.000 1.073 40 L CA 1.071 55.267 54.840 -1.073 0.000 0.745 40 L CB -0.118 41.377 42.059 -0.940 0.000 0.894 40 L HN 0.061 nan 8.230 nan 0.000 0.432 41 V N 0.145 119.765 119.914 -0.490 0.000 2.358 41 V HA -0.275 3.845 4.120 0.000 0.000 0.246 41 V C 2.706 178.671 176.094 -0.216 0.000 1.047 41 V CA 2.116 64.196 62.300 -0.366 0.000 1.035 41 V CB -0.755 30.752 31.823 -0.526 0.000 0.658 41 V HN 0.524 nan 8.190 nan 0.000 0.452 42 R N 0.191 120.570 120.500 -0.202 0.000 2.091 42 R HA -0.182 4.158 4.340 0.000 0.000 0.238 42 R C 2.306 178.558 176.300 -0.079 0.000 1.136 42 R CA 1.781 57.814 56.100 -0.112 0.000 0.959 42 R CB -0.071 30.175 30.300 -0.091 0.000 0.856 42 R HN 0.468 nan 8.270 nan 0.000 0.437 43 K N -0.627 119.721 120.400 -0.086 0.000 2.121 43 K HA 0.013 4.333 4.320 0.000 0.000 0.203 43 K C 1.436 178.017 176.600 -0.033 0.000 1.041 43 K CA 0.978 57.250 56.287 -0.026 0.000 0.969 43 K CB 0.147 32.678 32.500 0.052 0.000 0.799 43 K HN 0.208 nan 8.250 nan 0.000 0.456 44 D N 0.586 120.954 120.400 -0.054 0.000 2.349 44 D HA 0.041 4.681 4.640 0.000 0.000 0.215 44 D C 0.899 177.143 176.300 -0.093 0.000 1.016 44 D CA 0.667 54.645 54.000 -0.037 0.000 0.870 44 D CB 0.561 41.375 40.800 0.024 0.000 0.917 44 D HN 0.104 nan 8.370 nan 0.000 0.524 45 L N 1.306 122.469 121.223 -0.100 0.000 3.288 45 L HA 0.136 4.476 4.340 0.000 0.000 0.293 45 L C 1.887 178.726 176.870 -0.051 0.000 1.294 45 L CA -0.110 54.673 54.840 -0.095 0.000 1.006 45 L CB 0.527 42.560 42.059 -0.043 0.000 1.407 45 L HN -0.138 nan 8.230 nan 0.000 0.592 46 Q N -0.765 119.000 119.800 -0.059 0.000 2.226 46 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 46 Q C 0.947 176.953 176.000 0.010 0.000 0.975 46 Q CA 1.452 57.239 55.803 -0.025 0.000 0.866 46 Q CB -0.024 28.698 28.738 -0.026 0.000 0.915 46 Q HN 0.531 nan 8.270 nan 0.000 0.440 47 N N 0.268 118.977 118.700 0.015 0.000 2.333 47 N HA 0.047 4.787 4.740 0.000 0.000 0.183 47 N C 1.764 177.424 175.510 0.250 0.000 1.030 47 N CA 0.807 53.919 53.050 0.103 0.000 0.867 47 N CB -0.340 38.206 38.487 0.098 0.000 1.027 47 N HN 0.257 nan 8.380 nan 0.000 0.435 48 F N 1.281 121.228 119.950 -0.004 0.000 2.161 48 F HA -0.022 4.505 4.527 0.000 0.000 0.300 48 F C 1.372 177.169 175.800 -0.005 0.000 1.089 48 F CA 0.554 58.552 58.000 -0.003 0.000 1.282 48 F CB 0.167 39.167 39.000 0.000 0.000 1.010 48 F HN -0.094 nan 8.300 nan 0.000 0.485 49 L N 0.211 121.544 121.223 0.182 0.000 3.094 49 L HA 0.117 4.457 4.340 0.000 0.000 0.254 49 L C 1.519 178.421 176.870 0.054 0.000 1.298 49 L CA -0.135 54.760 54.840 0.091 0.000 1.050 49 L CB 0.204 42.298 42.059 0.059 0.000 1.420 49 L HN 0.019 nan 8.230 nan 0.000 0.548 50 K N 1.206 121.643 120.400 0.062 0.000 2.032 50 K HA -0.229 4.091 4.320 0.000 0.000 0.209 50 K C 2.067 178.682 176.600 0.026 0.000 1.048 50 K CA 1.610 57.920 56.287 0.039 0.000 0.927 50 K CB 0.207 32.734 32.500 0.044 0.000 0.712 50 K HN 0.238 nan 8.250 nan 0.000 0.441 51 K N 0.527 120.943 120.400 0.026 0.000 2.025 51 K HA -0.187 4.133 4.320 0.000 0.000 0.207 51 K C 1.824 178.435 176.600 0.019 0.000 1.049 51 K CA 1.947 58.245 56.287 0.019 0.000 0.933 51 K CB 0.016 32.525 32.500 0.015 0.000 0.714 51 K HN 0.096 nan 8.250 nan 0.000 0.438 52 E N 0.859 121.074 120.200 0.025 0.000 2.085 52 E HA -0.143 4.207 4.350 0.000 0.000 0.194 52 E C 1.712 178.325 176.600 0.022 0.000 0.994 52 E CA 1.125 57.543 56.400 0.029 0.000 0.801 52 E CB -0.159 29.567 29.700 0.043 0.000 0.743 52 E HN 0.307 nan 8.360 nan 0.000 0.453 53 N N 0.544 119.252 118.700 0.012 0.000 2.519 53 N HA -0.124 4.616 4.740 0.000 0.000 0.186 53 N C 0.965 176.478 175.510 0.004 0.000 1.062 53 N CA 0.726 53.776 53.050 -0.001 0.000 0.910 53 N CB 0.056 38.536 38.487 -0.012 0.000 0.958 53 N HN 0.214 nan 8.380 nan 0.000 0.445 54 K N -0.041 120.364 120.400 0.009 0.000 2.432 54 K HA 0.011 4.331 4.320 0.000 0.000 0.196 54 K C 0.250 176.857 176.600 0.011 0.000 1.038 54 K CA 0.250 56.542 56.287 0.008 0.000 0.986 54 K CB 0.176 32.681 32.500 0.008 0.000 0.782 54 K HN -0.006 nan 8.250 nan 0.000 0.485 55 N N 1.021 119.730 118.700 0.015 0.000 2.540 55 N HA 0.002 4.742 4.740 0.000 0.000 0.275 55 N C -0.014 175.514 175.510 0.030 0.000 1.053 55 N CA -0.126 52.936 53.050 0.020 0.000 0.876 55 N CB 1.532 40.030 38.487 0.017 0.000 1.284 55 N HN -0.004 nan 8.380 nan 0.000 0.518 56 E N 2.730 122.948 120.200 0.029 0.000 2.130 56 E HA -0.196 4.154 4.350 0.000 0.000 0.196 56 E C 0.701 177.337 176.600 0.060 0.000 0.998 56 E CA 1.493 57.917 56.400 0.040 0.000 0.806 56 E CB 0.328 30.048 29.700 0.033 0.000 0.738 56 E HN 0.528 nan 8.360 nan 0.000 0.459 57 K N -0.285 120.147 120.400 0.053 0.000 2.148 57 K HA -0.075 4.245 4.320 0.000 0.000 0.204 57 K C 2.066 178.721 176.600 0.091 0.000 1.050 57 K CA 1.029 57.356 56.287 0.067 0.000 0.942 57 K CB 0.134 32.663 32.500 0.048 0.000 0.724 57 K HN 0.038 nan 8.250 nan 0.000 0.446 58 V N 1.836 121.793 119.914 0.071 0.000 2.343 58 V HA -0.243 3.877 4.120 0.000 0.000 0.247 58 V C 2.138 178.316 176.094 0.141 0.000 1.051 58 V CA 1.380 63.730 62.300 0.083 0.000 1.036 58 V CB -0.353 31.499 31.823 0.047 0.000 0.654 58 V HN 0.275 nan 8.190 nan 0.000 0.451 59 I N -0.028 120.620 120.570 0.130 0.000 2.252 59 I HA -0.177 3.993 4.170 0.000 0.000 0.245 59 I C 2.477 178.748 176.117 0.257 0.000 1.102 59 I CA 1.448 62.859 61.300 0.185 0.000 1.385 59 I CB -1.256 36.813 38.000 0.114 0.000 1.064 59 I HN 0.440 nan 8.210 nan 0.000 0.414 60 E N -0.160 120.151 120.200 0.185 0.000 2.085 60 E HA -0.293 4.057 4.350 0.000 0.000 0.194 60 E C 2.153 178.826 176.600 0.122 0.000 0.994 60 E CA 1.550 58.038 56.400 0.147 0.000 0.801 60 E CB -0.275 29.489 29.700 0.106 0.000 0.743 60 E HN 0.559 nan 8.360 nan 0.000 0.453 61 H N 0.350 119.457 119.070 0.061 0.000 2.357 61 H HA -0.029 4.527 4.556 0.000 0.000 0.301 61 H C 1.958 177.308 175.328 0.036 0.000 1.082 61 H CA 1.479 57.549 56.048 0.037 0.000 1.342 61 H CB 0.030 29.811 29.762 0.033 0.000 1.389 61 H HN 0.060 nan 8.280 nan 0.000 0.511 62 I N 0.002 120.696 120.570 0.207 0.000 2.118 62 I HA -0.367 3.803 4.170 0.000 0.000 0.241 62 I C 2.672 178.787 176.117 -0.004 0.000 1.070 62 I CA 1.863 63.255 61.300 0.154 0.000 1.327 62 I CB -0.370 37.788 38.000 0.264 0.000 1.034 62 I HN 0.438 nan 8.210 nan 0.000 0.405 63 M N 0.656 120.215 119.600 -0.068 0.000 2.080 63 M HA -0.264 4.216 4.480 0.000 0.000 0.260 63 M C 2.189 178.329 176.300 -0.266 0.000 1.068 63 M CA 1.968 57.018 55.300 -0.417 0.000 1.109 63 M CB -0.167 32.143 32.600 -0.484 0.000 1.342 63 M HN 0.165 nan 8.290 nan 0.000 0.405 64 E N 0.270 120.353 120.200 -0.194 0.000 2.085 64 E HA -0.241 4.109 4.350 0.000 0.000 0.194 64 E C 1.569 178.042 176.600 -0.211 0.000 0.994 64 E CA 1.689 57.972 56.400 -0.196 0.000 0.801 64 E CB -0.211 29.358 29.700 -0.219 0.000 0.743 64 E HN 0.565 nan 8.360 nan 0.000 0.453 65 D N 0.562 120.812 120.400 -0.251 0.000 2.123 65 D HA -0.151 4.489 4.640 0.000 0.000 0.196 65 D C 1.948 178.174 176.300 -0.122 0.000 0.992 65 D CA 0.934 54.827 54.000 -0.179 0.000 0.833 65 D CB -0.173 40.550 40.800 -0.129 0.000 0.954 65 D HN 0.167 nan 8.370 nan 0.000 0.455 66 L N 0.120 121.264 121.223 -0.131 0.000 2.240 66 L HA -0.054 4.286 4.340 0.000 0.000 0.211 66 L C 0.776 177.582 176.870 -0.108 0.000 1.106 66 L CA 0.312 55.083 54.840 -0.116 0.000 0.793 66 L CB -0.095 41.878 42.059 -0.143 0.000 0.927 66 L HN -0.122 nan 8.230 nan 0.000 0.446 67 D N 0.234 120.558 120.400 -0.127 0.000 2.498 67 D HA -0.031 4.609 4.640 0.000 0.000 0.229 67 D C 1.429 177.685 176.300 -0.074 0.000 1.188 67 D CA 0.167 54.107 54.000 -0.099 0.000 1.028 67 D CB 0.544 41.276 40.800 -0.112 0.000 1.087 67 D HN 0.168 nan 8.370 nan 0.000 0.510 68 T N -0.358 114.160 114.554 -0.059 0.000 3.023 68 T HA -0.152 4.198 4.350 0.000 0.000 0.266 68 T C 1.348 176.024 174.700 -0.040 0.000 1.093 68 T CA 0.322 62.392 62.100 -0.050 0.000 1.129 68 T CB -0.153 68.689 68.868 -0.044 0.000 0.899 68 T HN 0.303 nan 8.240 nan 0.000 0.491 69 N N 1.948 120.626 118.700 -0.037 0.000 2.322 69 N HA 0.269 5.009 4.740 0.000 0.000 0.194 69 N C 0.904 176.393 175.510 -0.034 0.000 1.126 69 N CA 0.437 53.468 53.050 -0.032 0.000 0.845 69 N CB -0.370 38.101 38.487 -0.027 0.000 0.976 69 N HN 0.612 nan 8.380 nan 0.000 0.475 70 A N 1.126 123.921 122.820 -0.041 0.000 2.687 70 A HA -0.203 4.117 4.320 0.000 0.000 0.299 70 A C 0.529 178.093 177.584 -0.034 0.000 1.497 70 A CA 1.161 53.174 52.037 -0.041 0.000 0.751 70 A CB -2.151 16.828 19.000 -0.034 0.000 1.048 70 A HN 0.712 nan 8.150 nan 0.000 0.464 71 D N -0.997 119.380 120.400 -0.038 0.000 2.440 71 D HA 0.207 4.847 4.640 0.000 0.000 0.216 71 D C 0.575 176.859 176.300 -0.027 0.000 1.150 71 D CA 0.339 54.318 54.000 -0.033 0.000 0.832 71 D CB -0.239 40.533 40.800 -0.046 0.000 0.992 71 D HN 0.683 nan 8.370 nan 0.000 0.502 72 K N -0.638 119.742 120.400 -0.033 0.000 3.281 72 K HA -0.220 4.100 4.320 0.000 0.000 0.295 72 K C -0.505 176.082 176.600 -0.022 0.000 1.233 72 K CA 0.725 56.996 56.287 -0.027 0.000 0.866 72 K CB -1.767 30.729 32.500 -0.007 0.000 1.265 72 K HN 0.425 nan 8.250 nan 0.000 0.482 73 Q N -0.068 119.714 119.800 -0.031 0.000 2.418 73 Q HA 0.566 4.906 4.340 0.000 0.000 0.282 73 Q C -0.992 174.997 176.000 -0.018 0.000 1.044 73 Q CA -0.910 54.885 55.803 -0.014 0.000 0.813 73 Q CB 2.171 30.905 28.738 -0.007 0.000 1.428 73 Q HN 0.084 nan 8.270 nan 0.000 0.402 74 L N 1.995 123.228 121.223 0.017 0.000 2.280 74 L HA 0.443 4.783 4.340 0.000 0.000 0.287 74 L C 0.299 177.310 176.870 0.235 0.000 1.023 74 L CA -0.641 54.248 54.840 0.082 0.000 0.819 74 L CB 1.355 43.469 42.059 0.092 0.000 1.212 74 L HN 0.728 nan 8.230 nan 0.000 0.420 75 S N 1.745 117.556 115.700 0.185 0.000 2.596 75 S HA 0.095 4.566 4.470 0.000 0.000 0.260 75 S C 0.910 175.624 174.600 0.189 0.000 1.336 75 S CA -0.342 57.997 58.200 0.231 0.000 0.993 75 S CB 0.682 63.950 63.200 0.113 0.000 0.923 75 S HN 0.528 nan 8.310 nan 0.000 0.567 76 F N 1.504 121.350 119.950 -0.173 0.000 2.134 76 F HA -0.016 4.511 4.527 0.000 0.000 0.299 76 F C 2.170 177.899 175.800 -0.118 0.000 1.097 76 F CA 1.969 59.656 58.000 -0.522 0.000 1.264 76 F CB -0.650 37.946 39.000 -0.674 0.000 1.001 76 F HN 0.705 nan 8.300 nan 0.000 0.479 77 E N 0.486 120.702 120.200 0.027 0.000 2.097 77 E HA -0.249 4.101 4.350 0.000 0.000 0.196 77 E C 2.068 178.622 176.600 -0.076 0.000 1.000 77 E CA 2.084 58.476 56.400 -0.012 0.000 0.804 77 E CB -0.348 29.371 29.700 0.032 0.000 0.740 77 E HN 0.563 nan 8.360 nan 0.000 0.454 78 E N -0.614 119.567 120.200 -0.031 0.000 2.072 78 E HA -0.142 4.208 4.350 0.000 0.000 0.191 78 E C 1.837 178.418 176.600 -0.031 0.000 0.985 78 E CA 0.768 57.152 56.400 -0.026 0.000 0.801 78 E CB -0.201 29.500 29.700 0.002 0.000 0.750 78 E HN 0.230 nan 8.360 nan 0.000 0.452 79 F N 1.307 121.148 119.950 -0.182 0.000 2.186 79 F HA -0.112 4.415 4.527 0.000 0.000 0.299 79 F C 2.077 177.716 175.800 -0.270 0.000 1.090 79 F CA 0.845 58.754 58.000 -0.151 0.000 1.307 79 F CB -0.027 38.938 39.000 -0.060 0.000 1.019 79 F HN -0.078 nan 8.300 nan 0.000 0.489 80 I N -0.269 120.019 120.570 -0.470 0.000 2.756 80 I HA -0.256 3.914 4.170 0.000 0.000 0.262 80 I C 2.144 178.080 176.117 -0.302 0.000 1.225 80 I CA 0.913 61.916 61.300 -0.496 0.000 1.472 80 I CB -0.200 37.521 38.000 -0.466 0.000 1.094 80 I HN 0.276 nan 8.210 nan 0.000 0.454 81 M N -0.141 119.320 119.600 -0.233 0.000 2.229 81 M HA -0.127 4.353 4.480 0.000 0.000 0.264 81 M C 1.798 178.004 176.300 -0.157 0.000 1.063 81 M CA 1.720 56.928 55.300 -0.154 0.000 1.114 81 M CB -0.537 31.995 32.600 -0.114 0.000 1.387 81 M HN 0.326 nan 8.290 nan 0.000 0.420 82 L N -0.001 121.087 121.223 -0.225 0.000 2.017 82 L HA -0.158 4.182 4.340 0.000 0.000 0.208 82 L C 2.042 178.791 176.870 -0.203 0.000 1.073 82 L CA 1.867 56.587 54.840 -0.200 0.000 0.745 82 L CB -0.676 41.230 42.059 -0.255 0.000 0.894 82 L HN 0.295 nan 8.230 nan 0.000 0.432 83 M N -0.595 118.801 119.600 -0.339 0.000 2.108 83 M HA -0.169 4.311 4.480 0.000 0.000 0.261 83 M C 2.397 178.667 176.300 -0.051 0.000 1.066 83 M CA 1.855 57.044 55.300 -0.184 0.000 1.107 83 M CB -1.745 30.732 32.600 -0.205 0.000 1.356 83 M HN 0.450 nan 8.290 nan 0.000 0.406 84 A N 0.154 122.936 122.820 -0.064 0.000 1.930 84 A HA -0.135 4.185 4.320 0.000 0.000 0.217 84 A C 2.327 179.944 177.584 0.054 0.000 1.175 84 A CA 1.319 53.356 52.037 0.000 0.000 0.627 84 A CB -0.567 18.415 19.000 -0.029 0.000 0.815 84 A HN 0.450 nan 8.150 nan 0.000 0.443 85 R N -1.172 119.342 120.500 0.024 0.000 2.105 85 R HA -0.095 4.245 4.340 0.000 0.000 0.239 85 R C 1.763 178.140 176.300 0.128 0.000 1.135 85 R CA 1.270 57.416 56.100 0.077 0.000 0.967 85 R CB -0.383 29.934 30.300 0.030 0.000 0.861 85 R HN 0.378 nan 8.270 nan 0.000 0.442 86 L N -0.082 121.189 121.223 0.080 0.000 2.179 86 L HA -0.065 4.275 4.340 0.000 0.000 0.208 86 L C 2.096 178.991 176.870 0.041 0.000 1.096 86 L CA 1.760 56.642 54.840 0.071 0.000 0.779 86 L CB -0.625 41.525 42.059 0.152 0.000 0.922 86 L HN 0.115 nan 8.230 nan 0.000 0.443 87 T N -1.567 113.050 114.554 0.105 0.000 2.737 87 T HA -0.229 4.122 4.350 0.000 0.000 0.265 87 T C 1.580 176.342 174.700 0.103 0.000 1.038 87 T CA 1.198 63.361 62.100 0.105 0.000 1.144 87 T CB -0.388 68.552 68.868 0.120 0.000 0.866 87 T HN 0.474 nan 8.240 nan 0.000 0.434 88 W N 2.288 123.580 121.300 -0.014 0.000 2.333 88 W HA -0.189 4.471 4.660 0.000 0.000 0.316 88 W C 2.484 179.017 176.519 0.024 0.000 1.215 88 W CA 1.485 58.834 57.345 0.006 0.000 1.278 88 W CB -0.613 28.837 29.460 -0.018 0.000 1.154 88 W HN 0.301 nan 8.180 nan 0.000 0.486 89 A N 0.271 123.089 122.820 -0.004 0.000 1.908 89 A HA -0.260 4.060 4.320 0.000 0.000 0.218 89 A C 2.152 179.574 177.584 -0.271 0.000 1.181 89 A CA 2.478 54.430 52.037 -0.142 0.000 0.627 89 A CB -1.395 17.566 19.000 -0.065 0.000 0.818 89 A HN 0.371 nan 8.150 nan 0.000 0.445 90 S N -1.414 114.108 115.700 -0.297 0.000 2.356 90 S HA -0.239 4.231 4.470 0.000 0.000 0.223 90 S C 2.072 176.530 174.600 -0.236 0.000 1.032 90 S CA 1.520 59.513 58.200 -0.344 0.000 1.005 90 S CB -0.641 62.325 63.200 -0.390 0.000 0.867 90 S HN 0.773 nan 8.310 nan 0.000 0.449 91 H N 0.712 119.602 119.070 -0.300 0.000 2.319 91 H HA -0.009 4.547 4.556 0.000 0.000 0.299 91 H C 0.725 175.806 175.328 -0.411 0.000 1.092 91 H CA 1.388 57.242 56.048 -0.325 0.000 1.302 91 H CB -0.274 29.266 29.762 -0.370 0.000 1.373 91 H HN 0.363 nan 8.280 nan 0.000 0.497 92 E N 0.000 119.837 120.200 -0.606 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.057 56.400 -0.572 0.000 0.976 92 E CB 0.000 29.376 29.700 -0.541 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440