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 1mjq_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRKVNNLRH DATA SEQUENCE ATNSELLCEA FLHAFTGQPL PDDADLRKER SDEIPEAAKE IMREMGINPE DATA SEQUENCE TWEY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 E N 0.044 120.267 120.200 0.037 0.000 2.433 2 E HA 0.706 5.056 4.350 -0.000 0.000 0.273 2 E C -1.026 175.660 176.600 0.143 0.000 0.950 2 E CA -0.565 55.882 56.400 0.077 0.000 0.796 2 E CB 0.877 30.599 29.700 0.038 0.000 1.330 2 E HN 0.973 nan 8.360 nan 0.000 0.455 3 W N 1.142 122.414 121.300 -0.046 0.000 2.606 3 W HA 0.469 5.129 4.660 0.000 0.000 0.332 3 W C 1.186 177.672 176.519 -0.055 0.000 1.052 3 W CA -0.747 56.567 57.345 -0.052 0.000 1.223 3 W CB 1.970 31.410 29.460 -0.033 0.000 1.383 3 W HN 0.631 nan 8.180 nan 0.000 0.524 4 S N 3.236 118.751 115.700 -0.309 0.000 2.447 4 S HA 0.061 4.531 4.470 -0.000 0.000 0.233 4 S C 1.598 175.676 174.600 -0.871 0.000 1.006 4 S CA 1.502 59.439 58.200 -0.438 0.000 0.957 4 S CB -0.676 62.393 63.200 -0.219 0.000 0.773 4 S HN 1.874 nan 8.310 nan 0.000 0.507 5 G N 0.376 107.967 108.800 -2.016 0.000 2.159 5 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.256 5 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.256 5 G C 0.014 174.113 174.900 -1.335 0.000 0.977 5 G CA 0.328 44.096 45.100 -2.220 0.000 0.652 5 G HN 0.600 nan 8.290 nan 0.000 0.531 6 E N 0.073 119.857 120.200 -0.693 0.000 2.392 6 E HA 0.368 4.718 4.350 -0.000 0.000 0.307 6 E C 0.438 177.330 176.600 0.486 0.000 1.505 6 E CA -1.025 55.334 56.400 -0.068 0.000 1.716 6 E CB -0.305 29.529 29.700 0.223 0.000 1.450 6 E HN 0.479 nan 8.360 nan 0.000 0.484 7 Y N 0.997 121.533 120.300 0.394 0.000 3.083 7 Y HA -0.206 4.344 4.550 0.000 0.000 0.350 7 Y C -0.298 175.970 175.900 0.613 0.000 1.266 7 Y CA 0.883 59.366 58.100 0.639 0.000 1.594 7 Y CB 0.241 38.969 38.460 0.446 0.000 1.179 7 Y HN 0.214 nan 8.280 nan 0.000 0.602 8 I N 6.352 126.773 120.570 -0.248 0.000 2.418 8 I HA 0.128 4.298 4.170 -0.000 0.000 0.287 8 I C -0.273 175.411 176.117 -0.721 0.000 1.008 8 I CA -0.775 60.396 61.300 -0.215 0.000 1.104 8 I CB 1.669 39.631 38.000 -0.064 0.000 1.264 8 I HN 0.595 nan 8.210 nan 0.000 0.438 9 S N 7.538 122.998 115.700 -0.398 0.000 2.510 9 S HA 0.280 4.750 4.470 -0.000 0.000 0.279 9 S C -1.694 172.684 174.600 -0.371 0.000 1.284 9 S CA -0.980 56.992 58.200 -0.380 0.000 1.059 9 S CB 0.739 63.988 63.200 0.081 0.000 0.901 9 S HN 0.397 nan 8.310 nan 0.000 0.491 10 P HA 0.181 nan 4.420 nan 0.000 0.249 10 P C -1.031 175.918 177.300 -0.586 0.000 1.229 10 P CA 0.414 63.139 63.100 -0.626 0.000 0.788 10 P CB -0.127 31.105 31.700 -0.779 0.000 1.072 11 Y N -0.328 119.943 120.300 -0.047 0.000 2.630 11 Y HA 0.721 5.271 4.550 -0.000 0.000 0.337 11 Y C 0.306 176.233 175.900 0.044 0.000 1.051 11 Y CA -2.130 55.961 58.100 -0.015 0.000 1.121 11 Y CB 0.723 39.163 38.460 -0.033 0.000 1.299 11 Y HN -0.279 nan 8.280 nan 0.000 0.498 12 A N 0.240 123.197 122.820 0.228 0.000 2.331 12 A HA 0.558 4.878 4.320 -0.000 0.000 0.320 12 A C -0.914 176.762 177.584 0.152 0.000 1.138 12 A CA -1.006 51.117 52.037 0.144 0.000 0.790 12 A CB 0.158 19.198 19.000 0.067 0.000 1.206 12 A HN 0.803 nan 8.150 nan 0.000 0.470 13 E N 1.922 122.213 120.200 0.152 0.000 2.585 13 E HA 0.000 4.350 4.350 -0.000 0.000 0.252 13 E C -0.056 176.622 176.600 0.130 0.000 0.981 13 E CA 0.603 57.096 56.400 0.153 0.000 0.943 13 E CB -0.025 29.745 29.700 0.118 0.000 0.923 13 E HN 0.735 nan 8.360 nan 0.000 0.486 14 H N 1.481 120.600 119.070 0.081 0.000 2.913 14 H HA 0.116 4.672 4.556 0.000 0.000 0.365 14 H C 1.645 177.000 175.328 0.044 0.000 1.155 14 H CA 1.741 57.824 56.048 0.059 0.000 1.417 14 H CB 0.582 30.373 29.762 0.049 0.000 1.386 14 H HN 0.687 nan 8.280 nan 0.000 0.614 15 G N 2.093 111.025 108.800 0.220 0.000 2.347 15 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.247 15 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.247 15 G C 0.885 175.814 174.900 0.049 0.000 1.037 15 G CA 0.732 45.938 45.100 0.177 0.000 0.622 15 G HN 0.617 nan 8.290 nan 0.000 0.521 16 K N 0.227 120.641 120.400 0.023 0.000 2.498 16 K HA 0.350 4.670 4.320 -0.000 0.000 0.207 16 K C 1.798 178.383 176.600 -0.026 0.000 1.033 16 K CA -0.066 56.225 56.287 0.007 0.000 1.138 16 K CB 0.427 32.945 32.500 0.029 0.000 0.860 16 K HN 0.289 nan 8.250 nan 0.000 0.490 17 K N 0.300 120.648 120.400 -0.087 0.000 2.116 17 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 17 K C 2.083 178.647 176.600 -0.059 0.000 1.052 17 K CA 1.305 57.533 56.287 -0.099 0.000 0.952 17 K CB 0.169 32.544 32.500 -0.208 0.000 0.729 17 K HN 0.085 nan 8.250 nan 0.000 0.446 18 S N 0.909 116.579 115.700 -0.051 0.000 2.515 18 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 18 S C 1.443 176.032 174.600 -0.018 0.000 0.987 18 S CA 0.910 59.092 58.200 -0.029 0.000 0.936 18 S CB -0.051 63.138 63.200 -0.019 0.000 0.766 18 S HN 0.245 nan 8.310 nan 0.000 0.528 19 E N 0.891 121.081 120.200 -0.016 0.000 2.162 19 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 19 E C 1.353 177.948 176.600 -0.008 0.000 0.953 19 E CA 0.606 57.001 56.400 -0.008 0.000 0.849 19 E CB -0.077 29.622 29.700 -0.003 0.000 0.810 19 E HN 0.815 nan 8.360 nan 0.000 0.470 20 Q N 0.736 120.531 119.800 -0.008 0.000 2.189 20 Q HA 0.322 4.662 4.340 -0.000 0.000 0.221 20 Q C -0.214 175.781 176.000 -0.008 0.000 0.848 20 Q CA -0.088 55.713 55.803 -0.004 0.000 1.007 20 Q CB 1.306 30.049 28.738 0.008 0.000 1.116 20 Q HN -0.112 nan 8.270 nan 0.000 0.481 21 V N 0.682 120.586 119.914 -0.017 0.000 2.925 21 V HA 0.496 4.616 4.120 -0.000 0.000 0.311 21 V C -1.137 174.944 176.094 -0.022 0.000 1.104 21 V CA -0.777 61.512 62.300 -0.019 0.000 0.954 21 V CB 2.747 34.556 31.823 -0.023 0.000 1.022 21 V HN 0.154 nan 8.190 nan 0.000 0.427 22 K N 2.887 123.272 120.400 -0.025 0.000 2.469 22 K HA 0.572 4.892 4.320 -0.000 0.000 0.254 22 K C -1.214 175.369 176.600 -0.028 0.000 0.939 22 K CA -0.870 55.401 56.287 -0.027 0.000 0.812 22 K CB 1.976 34.457 32.500 -0.031 0.000 1.301 22 K HN 0.563 nan 8.250 nan 0.000 0.433 23 K N 4.385 124.770 120.400 -0.025 0.000 2.172 23 K HA 0.409 4.729 4.320 -0.000 0.000 0.276 23 K C 0.061 176.643 176.600 -0.030 0.000 1.013 23 K CA -0.577 55.695 56.287 -0.024 0.000 0.913 23 K CB 0.935 33.425 32.500 -0.017 0.000 1.055 23 K HN 0.555 nan 8.250 nan 0.000 0.461 24 I N -2.075 118.473 120.570 -0.035 0.000 2.934 24 I HA 0.401 4.571 4.170 -0.000 0.000 0.306 24 I C -0.480 175.615 176.117 -0.037 0.000 1.110 24 I CA -0.860 60.415 61.300 -0.042 0.000 1.019 24 I CB 2.276 40.240 38.000 -0.060 0.000 1.227 24 I HN 0.203 nan 8.210 nan 0.000 0.434 25 T N 3.296 117.828 114.554 -0.035 0.000 2.806 25 T HA 0.548 4.898 4.350 -0.000 0.000 0.290 25 T C -0.334 174.345 174.700 -0.036 0.000 0.966 25 T CA -0.376 61.706 62.100 -0.030 0.000 1.060 25 T CB 1.397 70.250 68.868 -0.024 0.000 0.927 25 T HN 0.404 nan 8.240 nan 0.000 0.485 26 V N 3.184 123.079 119.914 -0.032 0.000 2.444 26 V HA 0.351 4.471 4.120 -0.000 0.000 0.294 26 V C 0.176 176.255 176.094 -0.024 0.000 1.022 26 V CA -0.775 61.505 62.300 -0.035 0.000 0.850 26 V CB 2.007 33.807 31.823 -0.038 0.000 0.992 26 V HN 0.916 nan 8.190 nan 0.000 0.426 27 S N 5.401 121.087 115.700 -0.023 0.000 2.499 27 S HA 0.664 5.134 4.470 -0.000 0.000 0.275 27 S C -0.387 174.205 174.600 -0.013 0.000 1.257 27 S CA -0.138 58.052 58.200 -0.016 0.000 1.050 27 S CB 0.343 63.534 63.200 -0.015 0.000 0.937 27 S HN 0.646 nan 8.310 nan 0.000 0.490 28 I N 5.088 125.653 120.570 -0.008 0.000 2.607 28 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 28 I C -2.618 173.498 176.117 -0.001 0.000 1.129 28 I CA -2.460 58.838 61.300 -0.004 0.000 1.042 28 I CB 2.045 40.043 38.000 -0.003 0.000 1.242 28 I HN 0.399 nan 8.210 nan 0.000 0.421 29 P HA 0.222 nan 4.420 nan 0.000 0.268 29 P C 0.726 178.028 177.300 0.003 0.000 1.205 29 P CA -0.286 62.815 63.100 0.002 0.000 0.771 29 P CB 0.873 32.575 31.700 0.004 0.000 0.858 30 L N 1.612 122.836 121.223 0.003 0.000 1.997 30 L HA -0.269 4.071 4.340 -0.000 0.000 0.216 30 L C 2.280 179.153 176.870 0.005 0.000 1.074 30 L CA 1.738 56.581 54.840 0.004 0.000 0.763 30 L CB -0.526 41.535 42.059 0.003 0.000 0.890 30 L HN 0.411 nan 8.230 nan 0.000 0.434 31 K N -0.418 119.986 120.400 0.005 0.000 2.074 31 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 31 K C 2.021 178.626 176.600 0.008 0.000 1.048 31 K CA 1.430 57.721 56.287 0.007 0.000 0.926 31 K CB -0.584 31.919 32.500 0.006 0.000 0.713 31 K HN 0.235 nan 8.250 nan 0.000 0.444 32 V N 1.353 121.272 119.914 0.009 0.000 2.346 32 V HA -0.192 3.928 4.120 -0.000 0.000 0.244 32 V C 2.350 178.451 176.094 0.011 0.000 1.037 32 V CA 1.007 63.314 62.300 0.011 0.000 1.029 32 V CB -0.454 31.376 31.823 0.012 0.000 0.663 32 V HN 0.139 nan 8.190 nan 0.000 0.454 33 L N 1.098 122.327 121.223 0.009 0.000 2.043 33 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 33 L C 2.480 179.356 176.870 0.010 0.000 1.075 33 L CA 2.592 57.438 54.840 0.009 0.000 0.752 33 L CB -0.922 41.140 42.059 0.006 0.000 0.891 33 L HN 0.435 nan 8.230 nan 0.000 0.432 34 K N -0.345 120.061 120.400 0.009 0.000 2.032 34 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 34 K C 2.026 178.632 176.600 0.011 0.000 1.048 34 K CA 2.395 58.688 56.287 0.009 0.000 0.927 34 K CB -0.434 32.070 32.500 0.008 0.000 0.712 34 K HN 0.447 nan 8.250 nan 0.000 0.441 35 I N 0.873 121.450 120.570 0.012 0.000 2.493 35 I HA -0.196 3.974 4.170 -0.000 0.000 0.254 35 I C 2.238 178.364 176.117 0.016 0.000 1.160 35 I CA 0.508 61.816 61.300 0.013 0.000 1.445 35 I CB -0.121 37.888 38.000 0.014 0.000 1.086 35 I HN 0.244 nan 8.210 nan 0.000 0.433 36 L N -0.202 121.031 121.223 0.017 0.000 2.095 36 L HA -0.092 4.248 4.340 -0.000 0.000 0.204 36 L C 2.426 179.308 176.870 0.021 0.000 1.080 36 L CA 1.836 56.689 54.840 0.021 0.000 0.759 36 L CB -0.567 41.505 42.059 0.021 0.000 0.914 36 L HN 0.075 nan 8.230 nan 0.000 0.439 37 T N -0.347 114.217 114.554 0.017 0.000 2.746 37 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 37 T C 1.405 176.115 174.700 0.016 0.000 1.039 37 T CA 1.527 63.637 62.100 0.016 0.000 1.142 37 T CB -0.330 68.546 68.868 0.013 0.000 0.866 37 T HN 0.377 nan 8.240 nan 0.000 0.444 38 D N 0.883 121.292 120.400 0.014 0.000 2.084 38 D HA -0.093 4.547 4.640 -0.000 0.000 0.194 38 D C 2.178 178.487 176.300 0.015 0.000 0.990 38 D CA 1.132 55.140 54.000 0.013 0.000 0.826 38 D CB -0.401 40.406 40.800 0.011 0.000 0.971 38 D HN 0.398 nan 8.370 nan 0.000 0.453 39 E N 0.767 120.978 120.200 0.017 0.000 2.265 39 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 39 E C 1.947 178.562 176.600 0.025 0.000 0.996 39 E CA 0.810 57.222 56.400 0.020 0.000 0.832 39 E CB 0.008 29.721 29.700 0.021 0.000 0.756 39 E HN 0.188 nan 8.360 nan 0.000 0.491 40 R N -0.607 119.909 120.500 0.026 0.000 2.062 40 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 40 R C 1.909 178.223 176.300 0.024 0.000 1.128 40 R CA 1.892 58.011 56.100 0.031 0.000 0.960 40 R CB -0.585 29.734 30.300 0.031 0.000 0.855 40 R HN 0.166 nan 8.270 nan 0.000 0.432 41 T N 1.050 115.615 114.554 0.018 0.000 2.652 41 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 41 T C 1.810 176.516 174.700 0.011 0.000 1.039 41 T CA 1.572 63.680 62.100 0.013 0.000 1.153 41 T CB -0.336 68.539 68.868 0.011 0.000 0.863 41 T HN 0.314 nan 8.240 nan 0.000 0.428 42 R N 0.798 121.305 120.500 0.012 0.000 2.113 42 R HA -0.132 4.208 4.340 -0.000 0.000 0.244 42 R C 2.659 178.965 176.300 0.009 0.000 1.142 42 R CA 1.565 57.671 56.100 0.009 0.000 0.953 42 R CB -0.156 30.150 30.300 0.010 0.000 0.860 42 R HN 0.356 nan 8.270 nan 0.000 0.438 43 R N 0.184 120.693 120.500 0.014 0.000 2.105 43 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 43 R C 2.318 178.622 176.300 0.005 0.000 1.135 43 R CA 1.741 57.850 56.100 0.014 0.000 0.967 43 R CB -0.097 30.220 30.300 0.029 0.000 0.861 43 R HN 0.294 nan 8.270 nan 0.000 0.442 44 K N 0.058 120.462 120.400 0.007 0.000 1.991 44 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 44 K C 2.151 178.749 176.600 -0.002 0.000 1.045 44 K CA 1.165 57.453 56.287 0.001 0.000 0.937 44 K CB -0.324 32.179 32.500 0.005 0.000 0.720 44 K HN -0.054 nan 8.250 nan 0.000 0.438 45 V N 2.539 122.453 119.914 0.000 0.000 2.278 45 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 45 V C 1.117 177.209 176.094 -0.004 0.000 1.062 45 V CA 2.028 64.328 62.300 -0.001 0.000 1.038 45 V CB -0.635 31.189 31.823 0.001 0.000 0.646 45 V HN 0.360 nan 8.190 nan 0.000 0.447 46 N N 0.204 118.902 118.700 -0.003 0.000 2.421 46 N HA 0.064 4.804 4.740 -0.000 0.000 0.201 46 N C 0.391 175.895 175.510 -0.011 0.000 1.198 46 N CA 0.062 53.109 53.050 -0.006 0.000 0.838 46 N CB -0.525 37.960 38.487 -0.003 0.000 1.011 46 N HN 0.412 nan 8.380 nan 0.000 0.463 47 N N 0.752 119.444 118.700 -0.013 0.000 2.650 47 N HA -0.192 4.548 4.740 -0.000 0.000 0.272 47 N C -1.099 174.392 175.510 -0.031 0.000 1.058 47 N CA 0.624 53.661 53.050 -0.022 0.000 0.765 47 N CB -0.730 37.744 38.487 -0.021 0.000 0.902 47 N HN 0.330 nan 8.380 nan 0.000 0.551 48 L N 0.892 122.096 121.223 -0.033 0.000 2.298 48 L HA 0.546 4.886 4.340 -0.000 0.000 0.268 48 L C 1.176 177.994 176.870 -0.087 0.000 1.010 48 L CA -0.996 53.816 54.840 -0.047 0.000 0.812 48 L CB 1.183 43.230 42.059 -0.020 0.000 1.331 48 L HN 0.064 nan 8.230 nan 0.000 0.450 49 R N -0.631 119.776 120.500 -0.157 0.000 2.546 49 R HA 0.297 4.637 4.340 -0.000 0.000 0.266 49 R C -0.519 175.617 176.300 -0.273 0.000 1.086 49 R CA -0.768 55.127 56.100 -0.341 0.000 1.160 49 R CB 0.217 30.138 30.300 -0.631 0.000 1.138 49 R HN 0.607 nan 8.270 nan 0.000 0.567 50 H N -1.573 117.457 119.070 -0.067 0.000 2.692 50 H HA -0.155 4.401 4.556 -0.000 0.000 0.316 50 H C -0.611 174.728 175.328 0.019 0.000 1.176 50 H CA 0.526 56.551 56.048 -0.037 0.000 1.142 50 H CB -1.688 28.044 29.762 -0.049 0.000 1.475 50 H HN 0.720 nan 8.280 nan 0.000 0.423 51 A N 1.351 124.216 122.820 0.075 0.000 3.126 51 A HA 0.468 4.788 4.320 -0.000 0.000 0.268 51 A C 0.884 178.507 177.584 0.064 0.000 1.605 51 A CA 0.442 52.515 52.037 0.060 0.000 1.305 51 A CB -0.068 18.946 19.000 0.023 0.000 1.160 51 A HN 0.465 nan 8.150 nan 0.000 0.609 52 T N -3.089 111.518 114.554 0.089 0.000 2.909 52 T HA 0.366 4.716 4.350 -0.000 0.000 0.299 52 T C 0.523 175.265 174.700 0.070 0.000 1.073 52 T CA -0.782 61.362 62.100 0.074 0.000 0.999 52 T CB 1.261 70.181 68.868 0.086 0.000 1.098 52 T HN 0.080 nan 8.240 nan 0.000 0.477 53 N N 1.136 119.866 118.700 0.050 0.000 2.120 53 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 53 N C 2.088 177.624 175.510 0.043 0.000 1.024 53 N CA 1.419 54.493 53.050 0.041 0.000 0.852 53 N CB -0.647 37.856 38.487 0.027 0.000 1.003 53 N HN 0.635 nan 8.380 nan 0.000 0.424 54 S N 0.761 116.487 115.700 0.043 0.000 2.365 54 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 54 S C 1.798 176.432 174.600 0.057 0.000 1.039 54 S CA 1.247 59.470 58.200 0.038 0.000 1.033 54 S CB -0.258 62.964 63.200 0.037 0.000 0.887 54 S HN 0.427 nan 8.310 nan 0.000 0.447 55 E N 0.476 120.735 120.200 0.099 0.000 2.152 55 E HA 0.018 4.368 4.350 -0.000 0.000 0.192 55 E C 2.030 178.697 176.600 0.112 0.000 0.983 55 E CA 0.448 56.936 56.400 0.147 0.000 0.818 55 E CB -0.115 29.734 29.700 0.248 0.000 0.758 55 E HN 0.376 nan 8.360 nan 0.000 0.467 56 L N 0.411 121.691 121.223 0.095 0.000 2.017 56 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 56 L C 2.295 179.197 176.870 0.053 0.000 1.073 56 L CA 1.028 55.912 54.840 0.073 0.000 0.745 56 L CB -0.298 41.798 42.059 0.061 0.000 0.894 56 L HN 0.234 nan 8.230 nan 0.000 0.432 57 L N -1.427 119.824 121.223 0.046 0.000 2.027 57 L HA -0.261 4.079 4.340 -0.000 0.000 0.206 57 L C 2.722 179.626 176.870 0.057 0.000 1.074 57 L CA 1.135 56.002 54.840 0.044 0.000 0.745 57 L CB -0.652 41.417 42.059 0.016 0.000 0.898 57 L HN 0.395 nan 8.230 nan 0.000 0.433 58 C N -0.012 119.303 119.300 0.025 0.000 2.425 58 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 58 C C 2.655 177.635 174.990 -0.016 0.000 1.280 58 C CA 0.729 59.752 59.018 0.008 0.000 1.744 58 C CB -0.739 26.969 27.740 -0.054 0.000 1.989 58 C HN 0.509 nan 8.230 nan 0.000 0.491 59 E N 0.831 121.003 120.200 -0.047 0.000 2.028 59 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 59 E C 2.413 179.012 176.600 -0.002 0.000 0.988 59 E CA 1.313 57.664 56.400 -0.081 0.000 0.799 59 E CB -0.303 29.374 29.700 -0.038 0.000 0.755 59 E HN 0.635 nan 8.360 nan 0.000 0.447 60 A N 1.004 123.857 122.820 0.054 0.000 1.940 60 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 60 A C 1.971 179.639 177.584 0.139 0.000 1.176 60 A CA 1.207 53.309 52.037 0.107 0.000 0.631 60 A CB -0.683 18.377 19.000 0.100 0.000 0.814 60 A HN 0.321 nan 8.150 nan 0.000 0.446 61 F N 0.504 120.451 119.950 -0.005 0.000 2.031 61 F HA -0.095 4.432 4.527 -0.000 0.000 0.295 61 F C 1.870 177.673 175.800 0.005 0.000 1.133 61 F CA 1.723 59.714 58.000 -0.014 0.000 1.188 61 F CB -0.599 38.368 39.000 -0.056 0.000 0.974 61 F HN 0.115 nan 8.300 nan 0.000 0.473 62 L N -0.136 120.973 121.223 -0.190 0.000 2.349 62 L HA -0.243 4.097 4.340 -0.000 0.000 0.220 62 L C 2.395 179.137 176.870 -0.214 0.000 1.130 62 L CA 1.503 56.175 54.840 -0.281 0.000 0.791 62 L CB -0.882 41.077 42.059 -0.166 0.000 0.918 62 L HN 0.383 nan 8.230 nan 0.000 0.444 63 H N -0.329 118.598 119.070 -0.240 0.000 2.384 63 H HA 0.017 4.573 4.556 -0.000 0.000 0.300 63 H C 2.098 177.306 175.328 -0.201 0.000 1.057 63 H CA 1.228 57.137 56.048 -0.232 0.000 1.370 63 H CB 0.144 29.802 29.762 -0.172 0.000 1.417 63 H HN 0.171 nan 8.280 nan 0.000 0.527 64 A N -0.129 122.478 122.820 -0.355 0.000 1.930 64 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 64 A C 2.228 179.644 177.584 -0.281 0.000 1.175 64 A CA 1.273 53.097 52.037 -0.354 0.000 0.627 64 A CB -1.035 17.876 19.000 -0.148 0.000 0.815 64 A HN 0.498 nan 8.150 nan 0.000 0.443 65 F N 0.910 120.547 119.950 -0.522 0.000 2.094 65 F HA -0.065 4.462 4.527 -0.000 0.000 0.291 65 F C 2.837 178.471 175.800 -0.275 0.000 1.109 65 F CA 2.302 60.032 58.000 -0.449 0.000 1.221 65 F CB -0.547 38.028 39.000 -0.709 0.000 1.014 65 F HN 0.280 nan 8.300 nan 0.000 0.473 66 T N -2.394 112.049 114.554 -0.184 0.000 3.035 66 T HA 0.266 4.616 4.350 -0.000 0.000 0.259 66 T C 1.764 176.380 174.700 -0.140 0.000 1.078 66 T CA 1.173 63.193 62.100 -0.133 0.000 1.132 66 T CB -0.136 68.765 68.868 0.055 0.000 0.900 66 T HN 0.700 nan 8.240 nan 0.000 0.480 67 G N 1.379 110.008 108.800 -0.286 0.000 2.213 67 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 67 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 67 G C 0.063 174.683 174.900 -0.466 0.000 0.992 67 G CA 0.101 45.017 45.100 -0.306 0.000 0.632 67 G HN 1.044 nan 8.290 nan 0.000 0.511 68 Q N 0.928 120.163 119.800 -0.941 0.000 2.369 68 Q HA 0.389 4.729 4.340 -0.000 0.000 0.295 68 Q C -2.537 173.123 176.000 -0.566 0.000 1.075 68 Q CA -0.945 53.964 55.803 -1.489 0.000 0.941 68 Q CB 0.030 27.956 28.738 -1.355 0.000 1.260 68 Q HN 0.293 nan 8.270 nan 0.000 0.417 69 P HA 0.044 nan 4.420 nan 0.000 0.268 69 P C -0.596 176.535 177.300 -0.282 0.000 1.205 69 P CA -0.059 62.867 63.100 -0.290 0.000 0.771 69 P CB 0.479 32.067 31.700 -0.187 0.000 0.858 70 L N 4.701 125.699 121.223 -0.377 0.000 2.436 70 L HA 0.306 4.646 4.340 -0.000 0.000 0.265 70 L C -1.592 175.199 176.870 -0.132 0.000 1.168 70 L CA -1.719 52.947 54.840 -0.291 0.000 0.815 70 L CB 0.007 41.843 42.059 -0.372 0.000 1.109 70 L HN 0.301 nan 8.230 nan 0.000 0.462 71 P HA 0.131 nan 4.420 nan 0.000 0.279 71 P C -1.584 175.715 177.300 -0.001 0.000 1.239 71 P CA -0.534 62.572 63.100 0.010 0.000 0.789 71 P CB 0.884 32.641 31.700 0.095 0.000 0.933 72 D N 0.999 121.399 120.400 -0.000 0.000 2.332 72 D HA 0.087 4.727 4.640 -0.000 0.000 0.252 72 D C 0.535 176.842 176.300 0.012 0.000 1.050 72 D CA -0.508 53.490 54.000 -0.003 0.000 0.970 72 D CB 0.383 41.177 40.800 -0.010 0.000 1.141 72 D HN 0.132 nan 8.370 nan 0.000 0.485 73 D N 0.514 120.919 120.400 0.008 0.000 2.203 73 D HA -0.206 4.434 4.640 -0.000 0.000 0.199 73 D C 1.791 178.095 176.300 0.007 0.000 0.997 73 D CA 2.019 56.025 54.000 0.009 0.000 0.863 73 D CB -0.310 40.492 40.800 0.003 0.000 0.928 73 D HN 0.599 nan 8.370 nan 0.000 0.458 74 A N 1.108 123.931 122.820 0.005 0.000 1.898 74 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 74 A C 1.891 179.480 177.584 0.009 0.000 1.181 74 A CA 1.403 53.442 52.037 0.004 0.000 0.620 74 A CB -0.228 18.773 19.000 0.002 0.000 0.819 74 A HN 0.021 nan 8.150 nan 0.000 0.442 75 D N -0.101 120.309 120.400 0.017 0.000 2.178 75 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 75 D C 0.612 176.937 176.300 0.042 0.000 0.980 75 D CA 0.717 54.735 54.000 0.030 0.000 0.842 75 D CB -0.175 40.648 40.800 0.038 0.000 0.948 75 D HN 0.371 nan 8.370 nan 0.000 0.472 76 L N 0.926 122.171 121.223 0.036 0.000 2.437 76 L HA 0.219 4.559 4.340 -0.000 0.000 0.243 76 L C 1.266 178.116 176.870 -0.033 0.000 1.346 76 L CA 0.246 55.097 54.840 0.018 0.000 1.233 76 L CB 0.083 42.162 42.059 0.033 0.000 1.436 76 L HN -0.133 nan 8.230 nan 0.000 0.416 77 R N -0.572 119.904 120.500 -0.040 0.000 2.258 77 R HA 0.088 4.428 4.340 -0.000 0.000 0.188 77 R C -0.241 176.034 176.300 -0.041 0.000 0.793 77 R CA -0.248 55.822 56.100 -0.049 0.000 1.301 77 R CB 0.609 30.893 30.300 -0.027 0.000 1.582 77 R HN 0.243 nan 8.270 nan 0.000 0.448 78 K N 2.511 122.899 120.400 -0.021 0.000 2.174 78 K HA 0.119 4.439 4.320 -0.000 0.000 0.275 78 K C 0.187 176.788 176.600 0.001 0.000 1.015 78 K CA -0.556 55.732 56.287 0.001 0.000 0.933 78 K CB 0.918 33.434 32.500 0.026 0.000 1.025 78 K HN -0.031 nan 8.250 nan 0.000 0.463 79 E N 2.645 122.853 120.200 0.014 0.000 2.451 79 E HA -0.102 4.248 4.350 -0.000 0.000 0.256 79 E C 0.915 177.566 176.600 0.085 0.000 1.294 79 E CA -0.102 56.313 56.400 0.025 0.000 1.005 79 E CB 0.262 29.980 29.700 0.029 0.000 0.990 79 E HN 0.650 nan 8.360 nan 0.000 0.505 80 R N 0.664 121.232 120.500 0.114 0.000 2.115 80 R HA -0.119 4.221 4.340 -0.000 0.000 0.230 80 R C 1.981 178.446 176.300 0.275 0.000 1.111 80 R CA 2.084 58.310 56.100 0.210 0.000 0.976 80 R CB -0.987 29.440 30.300 0.212 0.000 0.870 80 R HN 0.568 nan 8.270 nan 0.000 0.445 81 S N -1.150 114.660 115.700 0.183 0.000 2.419 81 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 81 S C 0.847 175.564 174.600 0.195 0.000 1.016 81 S CA 1.267 59.567 58.200 0.167 0.000 0.974 81 S CB -0.124 63.131 63.200 0.092 0.000 0.786 81 S HN 0.465 nan 8.310 nan 0.000 0.492 82 D N 1.081 121.577 120.400 0.161 0.000 2.891 82 D HA 0.167 4.807 4.640 -0.000 0.000 0.332 82 D C 1.131 177.493 176.300 0.103 0.000 1.369 82 D CA -0.120 53.953 54.000 0.121 0.000 0.827 82 D CB 0.252 41.096 40.800 0.073 0.000 1.141 82 D HN 0.655 nan 8.370 nan 0.000 0.464 83 E N -0.110 120.177 120.200 0.145 0.000 2.107 83 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 83 E C 0.542 177.133 176.600 -0.015 0.000 0.982 83 E CA 0.296 56.766 56.400 0.117 0.000 0.809 83 E CB -0.013 29.810 29.700 0.205 0.000 0.756 83 E HN 0.287 nan 8.360 nan 0.000 0.459 84 I N 3.782 124.212 120.570 -0.234 0.000 2.943 84 I HA -0.022 4.147 4.170 -0.000 0.000 0.296 84 I C -1.983 174.022 176.117 -0.187 0.000 1.220 84 I CA -1.407 59.597 61.300 -0.495 0.000 1.409 84 I CB -0.321 37.354 38.000 -0.541 0.000 1.374 84 I HN 0.004 nan 8.210 nan 0.000 0.545 85 P HA -0.066 nan 4.420 nan 0.000 0.266 85 P C 0.611 177.890 177.300 -0.034 0.000 1.186 85 P CA 0.097 63.178 63.100 -0.032 0.000 0.767 85 P CB 0.533 32.222 31.700 -0.018 0.000 0.820 86 E N 2.204 122.396 120.200 -0.012 0.000 2.110 86 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 86 E C 2.011 178.616 176.600 0.009 0.000 0.988 86 E CA 1.673 58.071 56.400 -0.002 0.000 0.804 86 E CB -0.747 28.954 29.700 0.003 0.000 0.745 86 E HN 0.497 nan 8.360 nan 0.000 0.458 87 A N 1.207 124.031 122.820 0.007 0.000 1.978 87 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 87 A C 2.340 179.963 177.584 0.066 0.000 1.170 87 A CA 2.082 54.131 52.037 0.021 0.000 0.636 87 A CB -0.380 18.619 19.000 -0.002 0.000 0.810 87 A HN 0.269 nan 8.150 nan 0.000 0.448 88 A N -0.732 122.129 122.820 0.069 0.000 1.903 88 A HA 0.018 4.338 4.320 -0.000 0.000 0.213 88 A C 2.068 179.769 177.584 0.194 0.000 1.185 88 A CA 1.386 53.557 52.037 0.224 0.000 0.628 88 A CB -0.328 18.741 19.000 0.115 0.000 0.830 88 A HN 0.456 nan 8.150 nan 0.000 0.446 89 K N -0.450 119.981 120.400 0.053 0.000 2.103 89 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 89 K C 2.086 178.694 176.600 0.012 0.000 1.048 89 K CA 1.730 58.021 56.287 0.007 0.000 0.930 89 K CB -0.045 32.449 32.500 -0.010 0.000 0.716 89 K HN 0.495 nan 8.250 nan 0.000 0.444 90 E N 1.199 121.417 120.200 0.029 0.000 2.028 90 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 90 E C 1.724 178.332 176.600 0.013 0.000 0.988 90 E CA 1.252 57.663 56.400 0.019 0.000 0.799 90 E CB -0.157 29.557 29.700 0.024 0.000 0.755 90 E HN 0.236 nan 8.360 nan 0.000 0.447 91 I N 0.145 120.747 120.570 0.053 0.000 2.226 91 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 91 I C 2.492 178.558 176.117 -0.085 0.000 1.100 91 I CA 1.334 62.653 61.300 0.031 0.000 1.374 91 I CB -0.314 37.781 38.000 0.158 0.000 1.057 91 I HN 0.222 nan 8.210 nan 0.000 0.413 92 M N -0.337 119.188 119.600 -0.126 0.000 2.149 92 M HA -0.232 4.248 4.480 -0.000 0.000 0.261 92 M C 2.407 178.596 176.300 -0.185 0.000 1.064 92 M CA 1.747 56.880 55.300 -0.278 0.000 1.102 92 M CB -0.519 31.897 32.600 -0.307 0.000 1.369 92 M HN 0.083 nan 8.290 nan 0.000 0.408 93 R N 0.240 120.680 120.500 -0.101 0.000 2.189 93 R HA -0.072 4.268 4.340 -0.000 0.000 0.223 93 R C 1.085 177.347 176.300 -0.062 0.000 1.092 93 R CA 0.768 56.829 56.100 -0.065 0.000 0.989 93 R CB 0.145 30.426 30.300 -0.032 0.000 0.876 93 R HN 0.239 nan 8.270 nan 0.000 0.457 94 E N -0.628 119.531 120.200 -0.067 0.000 2.403 94 E HA 0.044 4.394 4.350 -0.000 0.000 0.188 94 E C 0.480 177.032 176.600 -0.080 0.000 1.056 94 E CA 0.367 56.733 56.400 -0.057 0.000 0.892 94 E CB 0.656 30.334 29.700 -0.037 0.000 1.049 94 E HN 0.387 nan 8.360 nan 0.000 0.465 95 M N -1.531 118.000 119.600 -0.115 0.000 2.314 95 M HA 0.210 4.690 4.480 -0.000 0.000 0.383 95 M C 0.660 176.885 176.300 -0.124 0.000 0.984 95 M CA 0.231 55.450 55.300 -0.135 0.000 0.982 95 M CB 1.685 34.159 32.600 -0.210 0.000 1.745 95 M HN 0.139 nan 8.290 nan 0.000 0.600 96 G N 2.137 110.877 108.800 -0.099 0.000 2.132 96 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.234 96 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.234 96 G C -0.177 174.677 174.900 -0.077 0.000 0.989 96 G CA -0.273 44.784 45.100 -0.070 0.000 0.676 96 G HN 0.462 nan 8.290 nan 0.000 0.522 97 I N 0.626 121.117 120.570 -0.132 0.000 2.378 97 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 97 I C -0.067 175.996 176.117 -0.090 0.000 0.992 97 I CA -1.122 60.083 61.300 -0.159 0.000 1.154 97 I CB 1.646 39.389 38.000 -0.429 0.000 1.315 97 I HN 0.036 nan 8.210 nan 0.000 0.448 98 N N 9.102 127.817 118.700 0.025 0.000 2.401 98 N HA 0.203 4.943 4.740 -0.000 0.000 0.255 98 N C -1.632 173.948 175.510 0.117 0.000 1.110 98 N CA -2.208 50.880 53.050 0.064 0.000 0.949 98 N CB 1.134 39.678 38.487 0.094 0.000 1.110 98 N HN 0.314 nan 8.380 nan 0.000 0.490 99 P HA -0.045 nan 4.420 nan 0.000 0.229 99 P C 0.266 177.674 177.300 0.180 0.000 1.160 99 P CA 0.942 64.109 63.100 0.112 0.000 0.777 99 P CB 0.568 32.286 31.700 0.030 0.000 0.814 100 E N -0.287 119.990 120.200 0.129 0.000 2.371 100 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 100 E C 1.381 178.044 176.600 0.105 0.000 1.012 100 E CA 1.312 57.777 56.400 0.109 0.000 0.860 100 E CB -0.511 29.230 29.700 0.069 0.000 0.811 100 E HN 0.413 nan 8.360 nan 0.000 0.502 101 T N -3.282 111.355 114.554 0.138 0.000 3.084 101 T HA 0.057 4.407 4.350 -0.000 0.000 0.270 101 T C 0.275 175.073 174.700 0.165 0.000 1.008 101 T CA -0.596 61.570 62.100 0.110 0.000 0.900 101 T CB -0.199 68.723 68.868 0.090 0.000 1.084 101 T HN 0.136 nan 8.240 nan 0.000 0.538 102 W N 2.781 124.105 121.300 0.040 0.000 2.304 102 W HA 0.356 5.016 4.660 -0.000 0.000 0.313 102 W C -0.496 176.046 176.519 0.038 0.000 1.323 102 W CA -0.328 57.070 57.345 0.088 0.000 1.223 102 W CB 0.558 30.126 29.460 0.179 0.000 1.237 102 W HN 0.172 nan 8.180 nan 0.000 0.535 103 E N 4.815 124.724 120.200 -0.485 0.000 2.301 103 E HA 0.172 4.522 4.350 -0.000 0.000 0.275 103 E C -1.126 175.313 176.600 -0.269 0.000 1.030 103 E CA -0.062 56.084 56.400 -0.424 0.000 0.852 103 E CB 1.446 30.935 29.700 -0.352 0.000 1.060 103 E HN 0.435 nan 8.360 nan 0.000 0.401 104 Y N 0.000 120.291 120.300 -0.014 0.000 2.660 104 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 104 Y CA 0.000 58.156 58.100 0.093 0.000 1.940 104 Y CB 0.000 38.665 38.460 0.342 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758