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_C 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 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 E N -0.339 119.882 120.200 0.035 0.000 4.230 2 E HA 0.152 4.502 4.350 -0.000 0.000 0.218 2 E C -0.914 175.734 176.600 0.079 0.000 1.140 2 E CA -0.573 55.845 56.400 0.030 0.000 1.405 2 E CB -0.311 29.383 29.700 -0.010 0.000 1.193 2 E HN 0.433 nan 8.360 nan 0.000 0.423 3 W N 2.914 124.174 121.300 -0.067 0.000 2.253 3 W HA 0.182 4.842 4.660 -0.000 0.000 0.322 3 W C 1.582 178.059 176.519 -0.071 0.000 1.342 3 W CA 0.464 57.766 57.345 -0.072 0.000 1.218 3 W CB 1.623 31.052 29.460 -0.052 0.000 1.205 3 W HN 0.223 nan 8.180 nan 0.000 0.551 4 S N 3.785 119.180 115.700 -0.508 0.000 2.359 4 S HA -0.010 4.460 4.470 -0.000 0.000 0.224 4 S C 1.641 175.660 174.600 -0.968 0.000 1.035 4 S CA 2.138 59.988 58.200 -0.583 0.000 1.018 4 S CB -0.647 62.352 63.200 -0.335 0.000 0.876 4 S HN 1.640 nan 8.310 nan 0.000 0.448 5 G N 0.329 108.019 108.800 -1.849 0.000 2.380 5 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.197 5 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.197 5 G C -0.209 173.969 174.900 -1.203 0.000 1.001 5 G CA -0.017 44.033 45.100 -1.750 0.000 0.668 5 G HN 0.559 nan 8.290 nan 0.000 0.483 6 E N 1.258 120.986 120.200 -0.786 0.000 1.795 6 E HA 0.310 4.660 4.350 -0.000 0.000 0.261 6 E C -0.252 176.422 176.600 0.122 0.000 1.238 6 E CA -0.635 55.432 56.400 -0.554 0.000 1.001 6 E CB 0.067 29.750 29.700 -0.028 0.000 1.065 6 E HN 0.456 nan 8.360 nan 0.000 0.418 7 Y N 3.467 123.769 120.300 0.003 0.000 2.632 7 Y HA 0.062 4.612 4.550 0.000 0.000 0.329 7 Y C -0.316 175.946 175.900 0.602 0.000 1.174 7 Y CA 0.236 58.621 58.100 0.475 0.000 1.469 7 Y CB 0.296 38.962 38.460 0.344 0.000 1.242 7 Y HN 0.337 nan 8.280 nan 0.000 0.540 8 I N 5.727 126.150 120.570 -0.246 0.000 2.404 8 I HA 0.157 4.327 4.170 -0.000 0.000 0.293 8 I C -0.135 175.590 176.117 -0.655 0.000 0.992 8 I CA -0.696 60.493 61.300 -0.185 0.000 1.149 8 I CB 1.690 39.654 38.000 -0.059 0.000 1.315 8 I HN 0.550 nan 8.210 nan 0.000 0.446 9 S N 6.945 122.493 115.700 -0.254 0.000 2.505 9 S HA 0.279 4.749 4.470 -0.000 0.000 0.276 9 S C -1.612 172.819 174.600 -0.282 0.000 1.274 9 S CA -1.123 56.969 58.200 -0.180 0.000 1.053 9 S CB 0.765 64.118 63.200 0.255 0.000 0.919 9 S HN 0.379 nan 8.310 nan 0.000 0.490 10 P HA 0.131 nan 4.420 nan 0.000 0.237 10 P C -1.038 175.806 177.300 -0.760 0.000 1.178 10 P CA 0.695 63.333 63.100 -0.770 0.000 0.766 10 P CB -0.051 30.984 31.700 -1.109 0.000 0.876 11 Y N -0.999 119.275 120.300 -0.045 0.000 2.536 11 Y HA 0.706 5.256 4.550 -0.000 0.000 0.347 11 Y C 0.352 176.284 175.900 0.053 0.000 1.000 11 Y CA -2.061 56.027 58.100 -0.019 0.000 1.051 11 Y CB 0.874 39.298 38.460 -0.060 0.000 1.259 11 Y HN -0.265 nan 8.280 nan 0.000 0.468 12 A N 0.903 123.854 122.820 0.219 0.000 2.295 12 A HA 0.428 4.748 4.320 -0.000 0.000 0.318 12 A C -0.259 177.440 177.584 0.193 0.000 1.134 12 A CA -0.916 51.222 52.037 0.170 0.000 0.827 12 A CB 0.323 19.396 19.000 0.122 0.000 1.136 12 A HN 0.742 nan 8.150 nan 0.000 0.493 13 E N 1.558 121.860 120.200 0.170 0.000 2.465 13 E HA -0.041 4.309 4.350 -0.000 0.000 0.260 13 E C -0.505 176.216 176.600 0.202 0.000 0.980 13 E CA 0.237 56.738 56.400 0.169 0.000 0.927 13 E CB 0.287 30.057 29.700 0.117 0.000 0.934 13 E HN 0.624 nan 8.360 nan 0.000 0.459 14 H N 0.829 119.945 119.070 0.077 0.000 2.815 14 H HA 0.142 4.698 4.556 -0.000 0.000 0.350 14 H C 1.334 176.687 175.328 0.042 0.000 1.080 14 H CA 1.191 57.274 56.048 0.058 0.000 1.433 14 H CB 0.781 30.572 29.762 0.048 0.000 1.432 14 H HN 0.717 nan 8.280 nan 0.000 0.592 15 G N 3.988 112.725 108.800 -0.105 0.000 2.383 15 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.229 15 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.229 15 G C 1.048 175.936 174.900 -0.021 0.000 1.089 15 G CA 0.497 45.512 45.100 -0.143 0.000 0.640 15 G HN 0.553 nan 8.290 nan 0.000 0.510 16 K N 0.935 121.356 120.400 0.036 0.000 2.437 16 K HA 0.408 4.728 4.320 -0.000 0.000 0.205 16 K C 1.799 178.437 176.600 0.064 0.000 1.026 16 K CA 0.085 56.397 56.287 0.042 0.000 1.153 16 K CB 0.390 32.916 32.500 0.043 0.000 0.863 16 K HN 0.364 nan 8.250 nan 0.000 0.502 17 K N -0.052 120.402 120.400 0.090 0.000 2.288 17 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 17 K C 1.052 177.690 176.600 0.064 0.000 1.048 17 K CA 1.184 57.531 56.287 0.099 0.000 0.956 17 K CB 0.204 32.793 32.500 0.149 0.000 0.746 17 K HN 0.152 nan 8.250 nan 0.000 0.461 18 S N 1.012 116.740 115.700 0.048 0.000 2.660 18 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 18 S C 0.757 175.372 174.600 0.024 0.000 0.966 18 S CA 0.566 58.785 58.200 0.032 0.000 0.940 18 S CB -0.239 62.973 63.200 0.021 0.000 0.773 18 S HN 0.416 nan 8.310 nan 0.000 0.535 19 E N -0.013 120.204 120.200 0.028 0.000 2.679 19 E HA 0.131 4.481 4.350 -0.000 0.000 0.221 19 E C 1.129 177.743 176.600 0.024 0.000 0.928 19 E CA -0.143 56.269 56.400 0.021 0.000 1.296 19 E CB -0.036 29.674 29.700 0.017 0.000 1.235 19 E HN 0.392 nan 8.360 nan 0.000 0.622 20 Q N 0.390 120.211 119.800 0.034 0.000 2.280 20 Q HA 0.243 4.583 4.340 -0.000 0.000 0.228 20 Q C -0.092 175.927 176.000 0.033 0.000 0.857 20 Q CA 0.141 55.966 55.803 0.035 0.000 0.939 20 Q CB 1.996 30.764 28.738 0.051 0.000 1.114 20 Q HN -0.032 nan 8.270 nan 0.000 0.514 21 V N 1.547 121.482 119.914 0.035 0.000 2.417 21 V HA 0.317 4.437 4.120 -0.000 0.000 0.291 21 V C -0.554 175.549 176.094 0.015 0.000 1.024 21 V CA -0.595 61.722 62.300 0.029 0.000 0.861 21 V CB 1.718 33.568 31.823 0.045 0.000 0.985 21 V HN -0.022 nan 8.190 nan 0.000 0.436 22 K N 3.562 123.963 120.400 0.002 0.000 2.156 22 K HA 0.571 4.891 4.320 -0.000 0.000 0.254 22 K C -0.584 176.010 176.600 -0.010 0.000 0.950 22 K CA -0.552 55.732 56.287 -0.006 0.000 0.849 22 K CB 1.466 33.956 32.500 -0.016 0.000 1.100 22 K HN 0.502 nan 8.250 nan 0.000 0.434 23 K N 3.800 124.194 120.400 -0.009 0.000 2.265 23 K HA 0.404 4.724 4.320 -0.000 0.000 0.267 23 K C -0.339 176.249 176.600 -0.020 0.000 0.994 23 K CA -0.587 55.693 56.287 -0.011 0.000 0.860 23 K CB 0.832 33.330 32.500 -0.003 0.000 1.099 23 K HN 0.578 nan 8.250 nan 0.000 0.448 24 I N -1.008 119.545 120.570 -0.029 0.000 2.648 24 I HA 0.437 4.607 4.170 -0.000 0.000 0.304 24 I C -0.355 175.743 176.117 -0.031 0.000 1.009 24 I CA -0.700 60.578 61.300 -0.036 0.000 1.114 24 I CB 2.107 40.074 38.000 -0.055 0.000 1.293 24 I HN 0.245 nan 8.210 nan 0.000 0.449 25 T N 4.352 118.889 114.554 -0.029 0.000 2.743 25 T HA 0.458 4.808 4.350 -0.000 0.000 0.293 25 T C -0.134 174.549 174.700 -0.029 0.000 0.945 25 T CA -0.279 61.807 62.100 -0.023 0.000 1.030 25 T CB 1.092 69.949 68.868 -0.018 0.000 0.912 25 T HN 0.393 nan 8.240 nan 0.000 0.483 26 V N 3.402 123.300 119.914 -0.026 0.000 2.495 26 V HA 0.392 4.512 4.120 -0.000 0.000 0.298 26 V C 0.247 176.329 176.094 -0.019 0.000 1.031 26 V CA -0.800 61.483 62.300 -0.028 0.000 0.871 26 V CB 2.127 33.930 31.823 -0.033 0.000 0.988 26 V HN 0.878 nan 8.190 nan 0.000 0.432 27 S N 4.996 120.685 115.700 -0.018 0.000 2.513 27 S HA 0.672 5.142 4.470 -0.000 0.000 0.276 27 S C -0.419 174.176 174.600 -0.010 0.000 1.254 27 S CA -0.184 58.009 58.200 -0.012 0.000 1.053 27 S CB 0.548 63.742 63.200 -0.011 0.000 0.958 27 S HN 0.626 nan 8.310 nan 0.000 0.491 28 I N 4.699 125.265 120.570 -0.006 0.000 2.607 28 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 28 I C -2.610 173.507 176.117 0.000 0.000 1.129 28 I CA -2.546 58.753 61.300 -0.002 0.000 1.042 28 I CB 2.185 40.184 38.000 -0.002 0.000 1.242 28 I HN 0.394 nan 8.210 nan 0.000 0.421 29 P HA 0.269 nan 4.420 nan 0.000 0.276 29 P C 0.822 178.124 177.300 0.003 0.000 1.235 29 P CA -0.390 62.712 63.100 0.003 0.000 0.772 29 P CB 0.836 32.538 31.700 0.004 0.000 0.871 30 L N 1.788 123.012 121.223 0.003 0.000 2.051 30 L HA -0.284 4.056 4.340 -0.000 0.000 0.214 30 L C 2.277 179.149 176.870 0.004 0.000 1.076 30 L CA 1.796 56.638 54.840 0.003 0.000 0.758 30 L CB -0.701 41.360 42.059 0.003 0.000 0.890 30 L HN 0.459 nan 8.230 nan 0.000 0.433 31 K N -0.170 120.233 120.400 0.004 0.000 2.113 31 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 31 K C 1.855 178.459 176.600 0.006 0.000 1.047 31 K CA 1.348 57.638 56.287 0.005 0.000 0.928 31 K CB 0.007 32.510 32.500 0.005 0.000 0.716 31 K HN 0.113 nan 8.250 nan 0.000 0.446 32 V N 0.438 120.357 119.914 0.007 0.000 2.446 32 V HA -0.141 3.979 4.120 -0.000 0.000 0.244 32 V C 1.992 178.092 176.094 0.009 0.000 1.039 32 V CA 1.011 63.316 62.300 0.009 0.000 1.045 32 V CB -0.322 31.507 31.823 0.010 0.000 0.681 32 V HN 0.287 nan 8.190 nan 0.000 0.459 33 L N 1.174 122.401 121.223 0.007 0.000 2.042 33 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 33 L C 2.478 179.352 176.870 0.007 0.000 1.076 33 L CA 2.578 57.422 54.840 0.007 0.000 0.749 33 L CB -0.787 41.275 42.059 0.005 0.000 0.893 33 L HN 0.403 nan 8.230 nan 0.000 0.432 34 K N -0.188 120.216 120.400 0.006 0.000 2.009 34 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 34 K C 2.076 178.680 176.600 0.007 0.000 1.049 34 K CA 2.426 58.717 56.287 0.006 0.000 0.929 34 K CB -0.486 32.017 32.500 0.005 0.000 0.714 34 K HN 0.434 nan 8.250 nan 0.000 0.440 35 I N 0.970 121.545 120.570 0.007 0.000 2.264 35 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 35 I C 2.348 178.471 176.117 0.009 0.000 1.111 35 I CA 0.708 62.012 61.300 0.008 0.000 1.382 35 I CB -0.231 37.774 38.000 0.008 0.000 1.060 35 I HN 0.299 nan 8.210 nan 0.000 0.418 36 L N 0.127 121.357 121.223 0.011 0.000 2.027 36 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 36 L C 2.406 179.285 176.870 0.013 0.000 1.074 36 L CA 2.064 56.911 54.840 0.013 0.000 0.745 36 L CB -0.776 41.291 42.059 0.014 0.000 0.898 36 L HN 0.088 nan 8.230 nan 0.000 0.433 37 T N -0.592 113.969 114.554 0.011 0.000 2.867 37 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 37 T C 1.383 176.090 174.700 0.010 0.000 1.057 37 T CA 1.341 63.448 62.100 0.011 0.000 1.136 37 T CB -0.333 68.540 68.868 0.009 0.000 0.874 37 T HN 0.371 nan 8.240 nan 0.000 0.466 38 D N 0.823 121.228 120.400 0.009 0.000 2.219 38 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 38 D C 2.122 178.427 176.300 0.008 0.000 0.970 38 D CA 0.768 54.773 54.000 0.007 0.000 0.851 38 D CB -0.122 40.682 40.800 0.006 0.000 0.943 38 D HN 0.388 nan 8.370 nan 0.000 0.488 39 E N 0.640 120.845 120.200 0.010 0.000 2.299 39 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 39 E C 1.907 178.516 176.600 0.015 0.000 0.998 39 E CA 0.389 56.795 56.400 0.011 0.000 0.851 39 E CB 0.130 29.837 29.700 0.011 0.000 0.795 39 E HN 0.107 nan 8.360 nan 0.000 0.492 40 R N -0.672 119.838 120.500 0.017 0.000 2.062 40 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 40 R C 1.846 178.154 176.300 0.014 0.000 1.125 40 R CA 1.757 57.870 56.100 0.020 0.000 0.966 40 R CB -0.437 29.875 30.300 0.021 0.000 0.861 40 R HN 0.141 nan 8.270 nan 0.000 0.433 41 T N 0.894 115.454 114.554 0.010 0.000 2.684 41 T HA -0.176 4.173 4.350 -0.000 0.000 0.267 41 T C 1.751 176.454 174.700 0.004 0.000 1.036 41 T CA 1.519 63.623 62.100 0.006 0.000 1.148 41 T CB -0.244 68.627 68.868 0.005 0.000 0.863 41 T HN 0.298 nan 8.240 nan 0.000 0.436 42 R N 0.708 121.211 120.500 0.005 0.000 2.094 42 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 42 R C 2.638 178.939 176.300 0.001 0.000 1.137 42 R CA 1.542 57.643 56.100 0.002 0.000 0.943 42 R CB -0.133 30.169 30.300 0.003 0.000 0.850 42 R HN 0.321 nan 8.270 nan 0.000 0.433 43 R N 0.201 120.704 120.500 0.005 0.000 2.105 43 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 43 R C 2.373 178.669 176.300 -0.006 0.000 1.135 43 R CA 1.590 57.692 56.100 0.003 0.000 0.967 43 R CB -0.136 30.173 30.300 0.016 0.000 0.861 43 R HN 0.227 nan 8.270 nan 0.000 0.442 44 K N 0.350 120.748 120.400 -0.003 0.000 1.967 44 K HA -0.093 4.227 4.320 -0.000 0.000 0.212 44 K C 1.718 178.312 176.600 -0.009 0.000 1.044 44 K CA 1.533 57.816 56.287 -0.007 0.000 0.942 44 K CB -0.136 32.363 32.500 -0.003 0.000 0.726 44 K HN 0.112 nan 8.250 nan 0.000 0.440 45 V N -0.344 119.566 119.914 -0.006 0.000 3.519 45 V HA -0.062 4.058 4.120 -0.000 0.000 0.272 45 V C -0.366 175.723 176.094 -0.008 0.000 1.238 45 V CA 1.225 63.521 62.300 -0.006 0.000 1.194 45 V CB -0.977 30.844 31.823 -0.004 0.000 0.923 45 V HN 0.292 nan 8.190 nan 0.000 0.517 46 N N 0.529 119.223 118.700 -0.011 0.000 2.301 46 N HA 0.253 4.993 4.740 -0.000 0.000 0.247 46 N C 0.081 175.580 175.510 -0.019 0.000 1.347 46 N CA -0.175 52.867 53.050 -0.012 0.000 0.844 46 N CB 0.028 38.509 38.487 -0.010 0.000 1.332 46 N HN 0.315 nan 8.380 nan 0.000 0.494 47 N N 0.827 119.515 118.700 -0.021 0.000 2.708 47 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 47 N C -0.828 174.656 175.510 -0.043 0.000 1.017 47 N CA 0.835 53.867 53.050 -0.030 0.000 0.742 47 N CB -0.788 37.682 38.487 -0.027 0.000 0.943 47 N HN 0.450 nan 8.380 nan 0.000 0.539 48 L N -0.003 121.194 121.223 -0.042 0.000 2.416 48 L HA 0.365 4.705 4.340 -0.000 0.000 0.262 48 L C 1.420 178.232 176.870 -0.096 0.000 1.093 48 L CA -0.627 54.179 54.840 -0.055 0.000 0.801 48 L CB 0.930 42.971 42.059 -0.029 0.000 1.191 48 L HN -0.011 nan 8.230 nan 0.000 0.459 49 R N -0.113 120.292 120.500 -0.159 0.000 2.577 49 R HA 0.204 4.544 4.340 -0.000 0.000 0.269 49 R C -0.437 175.699 176.300 -0.274 0.000 1.084 49 R CA -0.559 55.334 56.100 -0.345 0.000 1.163 49 R CB 0.353 30.296 30.300 -0.596 0.000 1.100 49 R HN 0.607 nan 8.270 nan 0.000 0.547 50 H N -1.073 117.935 119.070 -0.104 0.000 2.677 50 H HA -0.167 4.389 4.556 -0.000 0.000 0.321 50 H C -0.639 174.686 175.328 -0.005 0.000 1.171 50 H CA 0.633 56.644 56.048 -0.062 0.000 1.139 50 H CB -1.603 28.139 29.762 -0.035 0.000 1.515 50 H HN 0.656 nan 8.280 nan 0.000 0.423 51 A N 1.309 124.159 122.820 0.051 0.000 3.202 51 A HA 0.424 4.744 4.320 -0.000 0.000 0.258 51 A C 1.040 178.650 177.584 0.044 0.000 1.572 51 A CA 0.468 52.529 52.037 0.040 0.000 1.241 51 A CB -0.089 18.915 19.000 0.006 0.000 1.127 51 A HN 0.513 nan 8.150 nan 0.000 0.648 52 T N -3.633 110.962 114.554 0.069 0.000 2.906 52 T HA 0.372 4.722 4.350 -0.000 0.000 0.295 52 T C 0.557 175.290 174.700 0.055 0.000 1.061 52 T CA -0.784 61.349 62.100 0.055 0.000 1.000 52 T CB 1.176 70.081 68.868 0.060 0.000 1.103 52 T HN 0.071 nan 8.240 nan 0.000 0.486 53 N N 1.211 119.933 118.700 0.038 0.000 2.084 53 N HA -0.073 4.667 4.740 -0.000 0.000 0.190 53 N C 2.080 177.608 175.510 0.031 0.000 1.030 53 N CA 1.556 54.624 53.050 0.031 0.000 0.849 53 N CB -0.719 37.781 38.487 0.020 0.000 1.012 53 N HN 0.680 nan 8.380 nan 0.000 0.423 54 S N 1.010 116.727 115.700 0.030 0.000 2.383 54 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 54 S C 1.715 176.333 174.600 0.029 0.000 1.030 54 S CA 1.051 59.264 58.200 0.023 0.000 1.002 54 S CB -0.193 63.022 63.200 0.024 0.000 0.829 54 S HN 0.453 nan 8.310 nan 0.000 0.467 55 E N 0.750 120.987 120.200 0.062 0.000 2.112 55 E HA 0.028 4.378 4.350 -0.000 0.000 0.190 55 E C 2.047 178.677 176.600 0.050 0.000 0.979 55 E CA 0.513 56.964 56.400 0.085 0.000 0.814 55 E CB -0.194 29.622 29.700 0.193 0.000 0.762 55 E HN 0.395 nan 8.360 nan 0.000 0.460 56 L N 0.791 122.048 121.223 0.057 0.000 2.017 56 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 56 L C 2.456 179.340 176.870 0.022 0.000 1.073 56 L CA 1.026 55.890 54.840 0.041 0.000 0.745 56 L CB -0.328 41.755 42.059 0.039 0.000 0.894 56 L HN 0.196 nan 8.230 nan 0.000 0.432 57 L N -1.269 119.967 121.223 0.022 0.000 2.046 57 L HA -0.278 4.062 4.340 -0.000 0.000 0.208 57 L C 2.708 179.599 176.870 0.035 0.000 1.077 57 L CA 1.246 56.102 54.840 0.027 0.000 0.747 57 L CB -0.625 41.440 42.059 0.010 0.000 0.896 57 L HN 0.428 nan 8.230 nan 0.000 0.432 58 C N -0.268 119.030 119.300 -0.004 0.000 2.440 58 C HA -0.128 4.332 4.460 -0.000 0.000 0.278 58 C C 2.644 177.595 174.990 -0.064 0.000 1.295 58 C CA 0.524 59.526 59.018 -0.027 0.000 1.738 58 C CB -0.670 27.011 27.740 -0.098 0.000 1.987 58 C HN 0.503 nan 8.230 nan 0.000 0.492 59 E N 0.896 121.028 120.200 -0.114 0.000 2.051 59 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 59 E C 2.362 178.933 176.600 -0.049 0.000 0.991 59 E CA 1.401 57.714 56.400 -0.145 0.000 0.799 59 E CB -0.231 29.407 29.700 -0.102 0.000 0.748 59 E HN 0.651 nan 8.360 nan 0.000 0.449 60 A N 0.817 123.646 122.820 0.015 0.000 1.877 60 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 60 A C 1.998 179.649 177.584 0.112 0.000 1.186 60 A CA 1.173 53.256 52.037 0.077 0.000 0.620 60 A CB -0.753 18.293 19.000 0.077 0.000 0.822 60 A HN 0.367 nan 8.150 nan 0.000 0.443 61 F N 0.662 120.607 119.950 -0.008 0.000 2.095 61 F HA -0.147 4.380 4.527 0.000 0.000 0.298 61 F C 1.856 177.662 175.800 0.010 0.000 1.104 61 F CA 1.715 59.713 58.000 -0.004 0.000 1.232 61 F CB -0.394 38.579 39.000 -0.046 0.000 0.987 61 F HN 0.131 nan 8.300 nan 0.000 0.475 62 L N -0.474 120.619 121.223 -0.217 0.000 2.275 62 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 62 L C 2.449 179.173 176.870 -0.245 0.000 1.119 62 L CA 1.486 56.140 54.840 -0.309 0.000 0.790 62 L CB -0.849 41.087 42.059 -0.206 0.000 0.919 62 L HN 0.331 nan 8.230 nan 0.000 0.443 63 H N 0.009 118.928 119.070 -0.251 0.000 2.317 63 H HA -0.048 4.508 4.556 -0.000 0.000 0.304 63 H C 2.139 177.345 175.328 -0.202 0.000 1.067 63 H CA 1.530 57.433 56.048 -0.241 0.000 1.352 63 H CB 0.037 29.690 29.762 -0.182 0.000 1.398 63 H HN 0.180 nan 8.280 nan 0.000 0.510 64 A N -0.376 122.248 122.820 -0.327 0.000 1.972 64 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 64 A C 2.291 179.704 177.584 -0.285 0.000 1.169 64 A CA 1.486 53.338 52.037 -0.309 0.000 0.635 64 A CB -1.125 17.821 19.000 -0.091 0.000 0.810 64 A HN 0.567 nan 8.150 nan 0.000 0.446 65 F N 0.609 120.251 119.950 -0.513 0.000 2.317 65 F HA -0.021 4.506 4.527 0.000 0.000 0.293 65 F C 2.507 178.135 175.800 -0.287 0.000 1.085 65 F CA 2.000 59.723 58.000 -0.462 0.000 1.390 65 F CB 0.176 38.690 39.000 -0.810 0.000 1.077 65 F HN 0.292 nan 8.300 nan 0.000 0.517 66 T N -3.741 110.739 114.554 -0.124 0.000 3.001 66 T HA 0.336 4.686 4.350 -0.000 0.000 0.251 66 T C 1.620 176.297 174.700 -0.038 0.000 1.040 66 T CA 0.566 62.654 62.100 -0.020 0.000 0.985 66 T CB 0.244 69.193 68.868 0.134 0.000 1.011 66 T HN 0.484 nan 8.240 nan 0.000 0.509 67 G N 2.045 110.683 108.800 -0.270 0.000 2.159 67 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.256 67 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.256 67 G C -0.029 174.605 174.900 -0.443 0.000 0.977 67 G CA 0.305 45.218 45.100 -0.311 0.000 0.652 67 G HN 1.099 nan 8.290 nan 0.000 0.531 68 Q N 1.269 120.566 119.800 -0.838 0.000 2.313 68 Q HA 0.491 4.831 4.340 -0.000 0.000 0.266 68 Q C -2.135 173.504 176.000 -0.602 0.000 0.989 68 Q CA -1.493 53.334 55.803 -1.628 0.000 0.890 68 Q CB 0.923 28.697 28.738 -1.608 0.000 1.200 68 Q HN 0.266 nan 8.270 nan 0.000 0.396 69 P HA -0.101 nan 4.420 nan 0.000 0.265 69 P C -0.509 176.648 177.300 -0.239 0.000 1.187 69 P CA 0.461 63.409 63.100 -0.253 0.000 0.766 69 P CB 0.528 32.109 31.700 -0.198 0.000 0.820 70 L N 4.819 125.849 121.223 -0.322 0.000 2.453 70 L HA 0.342 4.682 4.340 -0.000 0.000 0.261 70 L C -1.546 175.249 176.870 -0.125 0.000 1.179 70 L CA -1.852 52.829 54.840 -0.266 0.000 0.813 70 L CB 0.121 41.957 42.059 -0.371 0.000 1.110 70 L HN 0.302 nan 8.230 nan 0.000 0.466 71 P HA 0.194 nan 4.420 nan 0.000 0.290 71 P C -1.735 175.559 177.300 -0.009 0.000 1.276 71 P CA -0.622 62.479 63.100 0.002 0.000 0.808 71 P CB 1.074 32.822 31.700 0.082 0.000 0.966 72 D N 0.996 121.390 120.400 -0.011 0.000 2.340 72 D HA 0.109 4.749 4.640 -0.000 0.000 0.251 72 D C 0.585 176.884 176.300 -0.001 0.000 1.080 72 D CA -0.492 53.501 54.000 -0.013 0.000 0.971 72 D CB 0.226 41.016 40.800 -0.017 0.000 1.137 72 D HN 0.092 nan 8.370 nan 0.000 0.475 73 D N 0.490 120.888 120.400 -0.004 0.000 2.170 73 D HA -0.258 4.382 4.640 -0.000 0.000 0.193 73 D C 1.963 178.259 176.300 -0.006 0.000 1.004 73 D CA 2.407 56.405 54.000 -0.004 0.000 0.860 73 D CB -0.570 40.226 40.800 -0.007 0.000 0.931 73 D HN 0.584 nan 8.370 nan 0.000 0.448 74 A N 1.081 123.897 122.820 -0.006 0.000 1.883 74 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 74 A C 1.812 179.393 177.584 -0.005 0.000 1.186 74 A CA 1.931 53.964 52.037 -0.006 0.000 0.624 74 A CB -0.441 18.555 19.000 -0.005 0.000 0.822 74 A HN 0.072 nan 8.150 nan 0.000 0.444 75 D N -0.236 120.164 120.400 0.001 0.000 2.269 75 D HA -0.023 4.617 4.640 -0.000 0.000 0.208 75 D C 1.210 177.517 176.300 0.013 0.000 0.963 75 D CA 0.560 54.565 54.000 0.008 0.000 0.864 75 D CB -0.202 40.608 40.800 0.015 0.000 0.936 75 D HN 0.424 nan 8.370 nan 0.000 0.505 76 L N 0.652 121.879 121.223 0.007 0.000 2.718 76 L HA 0.152 4.492 4.340 -0.000 0.000 0.242 76 L C 1.587 178.420 176.870 -0.063 0.000 1.203 76 L CA 0.213 55.045 54.840 -0.013 0.000 1.011 76 L CB 0.009 42.071 42.059 0.004 0.000 1.250 76 L HN -0.086 nan 8.230 nan 0.000 0.437 77 R N -0.959 119.511 120.500 -0.050 0.000 2.470 77 R HA 0.163 4.503 4.340 -0.000 0.000 0.210 77 R C 0.406 176.675 176.300 -0.052 0.000 0.873 77 R CA -0.329 55.737 56.100 -0.056 0.000 1.015 77 R CB 0.488 30.768 30.300 -0.034 0.000 1.348 77 R HN 0.218 nan 8.270 nan 0.000 0.650 78 K N 1.551 121.931 120.400 -0.033 0.000 2.234 78 K HA 0.048 4.367 4.320 -0.000 0.000 0.251 78 K C 0.300 176.885 176.600 -0.025 0.000 1.011 78 K CA -0.036 56.241 56.287 -0.017 0.000 0.889 78 K CB 0.484 32.985 32.500 0.002 0.000 1.011 78 K HN -0.178 nan 8.250 nan 0.000 0.505 79 E N 0.783 120.983 120.200 -0.000 0.000 2.280 79 E HA 0.097 4.447 4.350 -0.000 0.000 0.261 79 E C 0.805 177.436 176.600 0.051 0.000 1.088 79 E CA -0.436 55.969 56.400 0.007 0.000 0.915 79 E CB 1.114 30.825 29.700 0.018 0.000 1.141 79 E HN 0.306 nan 8.360 nan 0.000 0.433 80 R N 0.162 120.703 120.500 0.069 0.000 2.293 80 R HA -0.050 4.290 4.340 -0.000 0.000 0.219 80 R C 1.742 178.168 176.300 0.209 0.000 1.091 80 R CA 0.912 57.103 56.100 0.151 0.000 1.004 80 R CB -0.732 29.656 30.300 0.146 0.000 0.865 80 R HN 0.418 nan 8.270 nan 0.000 0.469 81 S N -1.261 114.519 115.700 0.134 0.000 2.470 81 S HA 0.007 4.477 4.470 -0.000 0.000 0.225 81 S C 0.489 175.182 174.600 0.155 0.000 1.006 81 S CA 0.428 58.700 58.200 0.119 0.000 0.934 81 S CB 0.329 63.569 63.200 0.066 0.000 0.778 81 S HN 0.081 nan 8.310 nan 0.000 0.517 82 D N 0.978 121.463 120.400 0.141 0.000 2.849 82 D HA 0.167 4.807 4.640 -0.000 0.000 0.314 82 D C 0.732 177.082 176.300 0.083 0.000 1.210 82 D CA -0.229 53.840 54.000 0.114 0.000 0.756 82 D CB 0.465 41.304 40.800 0.065 0.000 1.222 82 D HN 0.481 nan 8.370 nan 0.000 0.521 83 E N 0.918 121.187 120.200 0.115 0.000 2.076 83 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 83 E C 0.524 177.065 176.600 -0.099 0.000 0.979 83 E CA 0.199 56.626 56.400 0.045 0.000 0.807 83 E CB 0.116 29.884 29.700 0.112 0.000 0.761 83 E HN 0.325 nan 8.360 nan 0.000 0.454 84 I N 4.029 124.389 120.570 -0.348 0.000 3.045 84 I HA -0.058 4.112 4.170 -0.000 0.000 0.306 84 I C -1.967 174.024 176.117 -0.211 0.000 1.232 84 I CA -1.178 59.789 61.300 -0.556 0.000 1.415 84 I CB -0.222 37.442 38.000 -0.560 0.000 1.364 84 I HN 0.102 nan 8.210 nan 0.000 0.538 85 P HA -0.038 nan 4.420 nan 0.000 0.270 85 P C 0.570 177.847 177.300 -0.039 0.000 1.221 85 P CA -0.028 63.044 63.100 -0.047 0.000 0.788 85 P CB 0.616 32.299 31.700 -0.029 0.000 0.904 86 E N 1.351 121.542 120.200 -0.015 0.000 2.007 86 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 86 E C 2.162 178.770 176.600 0.013 0.000 0.999 86 E CA 1.974 58.373 56.400 -0.001 0.000 0.811 86 E CB -1.445 28.256 29.700 0.003 0.000 0.762 86 E HN 0.465 nan 8.360 nan 0.000 0.450 87 A N 1.290 124.116 122.820 0.011 0.000 2.054 87 A HA -0.256 4.064 4.320 -0.000 0.000 0.223 87 A C 2.316 179.941 177.584 0.068 0.000 1.169 87 A CA 2.604 54.657 52.037 0.027 0.000 0.655 87 A CB -0.646 18.358 19.000 0.007 0.000 0.812 87 A HN 0.283 nan 8.150 nan 0.000 0.462 88 A N -0.669 122.186 122.820 0.059 0.000 1.898 88 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 88 A C 2.076 179.794 177.584 0.223 0.000 1.183 88 A CA 1.549 53.687 52.037 0.169 0.000 0.622 88 A CB -0.315 18.710 19.000 0.043 0.000 0.824 88 A HN 0.524 nan 8.150 nan 0.000 0.444 89 K N -0.373 120.078 120.400 0.085 0.000 2.097 89 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 89 K C 2.051 178.681 176.600 0.050 0.000 1.050 89 K CA 1.380 57.699 56.287 0.054 0.000 0.938 89 K CB -0.045 32.470 32.500 0.025 0.000 0.718 89 K HN 0.443 nan 8.250 nan 0.000 0.442 90 E N 1.517 121.750 120.200 0.055 0.000 2.051 90 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 90 E C 1.619 178.245 176.600 0.043 0.000 0.991 90 E CA 1.398 57.823 56.400 0.042 0.000 0.799 90 E CB -0.160 29.565 29.700 0.041 0.000 0.748 90 E HN 0.272 nan 8.360 nan 0.000 0.449 91 I N -0.148 120.475 120.570 0.087 0.000 2.676 91 I HA -0.166 4.004 4.170 -0.000 0.000 0.259 91 I C 2.350 178.449 176.117 -0.031 0.000 1.194 91 I CA 0.518 61.862 61.300 0.074 0.000 1.473 91 I CB -0.142 37.984 38.000 0.210 0.000 1.096 91 I HN 0.199 nan 8.210 nan 0.000 0.443 92 M N -0.026 119.555 119.600 -0.033 0.000 2.099 92 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 92 M C 2.481 178.709 176.300 -0.120 0.000 1.067 92 M CA 1.767 56.971 55.300 -0.160 0.000 1.124 92 M CB -0.255 32.275 32.600 -0.116 0.000 1.353 92 M HN 0.135 nan 8.290 nan 0.000 0.410 93 R N -0.091 120.378 120.500 -0.051 0.000 2.062 93 R HA -0.138 4.202 4.340 -0.000 0.000 0.231 93 R C 1.953 178.227 176.300 -0.043 0.000 1.136 93 R CA 1.208 57.288 56.100 -0.034 0.000 0.948 93 R CB -0.946 29.349 30.300 -0.008 0.000 0.845 93 R HN 0.432 nan 8.270 nan 0.000 0.430 94 E N 0.884 121.063 120.200 -0.035 0.000 2.448 94 E HA -0.200 4.150 4.350 -0.000 0.000 0.203 94 E C 1.090 177.654 176.600 -0.060 0.000 1.046 94 E CA 0.919 57.298 56.400 -0.034 0.000 0.871 94 E CB 0.134 29.824 29.700 -0.018 0.000 0.790 94 E HN 0.135 nan 8.360 nan 0.000 0.545 95 M N -1.451 118.091 119.600 -0.096 0.000 2.313 95 M HA 0.218 4.698 4.480 -0.000 0.000 0.273 95 M C 0.907 177.135 176.300 -0.121 0.000 1.049 95 M CA 0.878 56.096 55.300 -0.136 0.000 1.004 95 M CB 1.192 33.650 32.600 -0.237 0.000 1.461 95 M HN 0.131 nan 8.290 nan 0.000 0.514 96 G N 0.952 109.701 108.800 -0.085 0.000 2.157 96 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.248 96 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.248 96 G C 0.003 174.870 174.900 -0.055 0.000 0.979 96 G CA 0.256 45.321 45.100 -0.059 0.000 0.650 96 G HN 0.453 nan 8.290 nan 0.000 0.529 97 I N 0.603 121.118 120.570 -0.091 0.000 2.441 97 I HA 0.384 4.554 4.170 -0.000 0.000 0.295 97 I C 0.038 176.143 176.117 -0.020 0.000 0.994 97 I CA -1.222 60.034 61.300 -0.074 0.000 1.144 97 I CB 1.769 39.627 38.000 -0.237 0.000 1.314 97 I HN 0.065 nan 8.210 nan 0.000 0.445 98 N N 7.784 126.521 118.700 0.062 0.000 2.406 98 N HA 0.283 5.023 4.740 -0.000 0.000 0.251 98 N C -2.044 173.553 175.510 0.144 0.000 1.069 98 N CA -2.186 50.915 53.050 0.085 0.000 0.947 98 N CB 1.250 39.793 38.487 0.092 0.000 1.111 98 N HN 0.195 nan 8.380 nan 0.000 0.497 99 P HA -0.139 nan 4.420 nan 0.000 0.214 99 P C 0.830 178.255 177.300 0.207 0.000 1.163 99 P CA 1.184 64.375 63.100 0.152 0.000 0.883 99 P CB 0.348 32.096 31.700 0.080 0.000 0.788 100 E N -0.635 119.648 120.200 0.138 0.000 2.147 100 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 100 E C 1.933 178.609 176.600 0.128 0.000 1.005 100 E CA 2.174 58.646 56.400 0.119 0.000 0.810 100 E CB -1.561 28.186 29.700 0.078 0.000 0.736 100 E HN 0.448 nan 8.360 nan 0.000 0.460 101 T N -2.740 111.902 114.554 0.146 0.000 2.976 101 T HA -0.091 4.259 4.350 -0.000 0.000 0.257 101 T C 1.005 175.802 174.700 0.161 0.000 1.051 101 T CA -0.211 61.963 62.100 0.122 0.000 1.141 101 T CB -0.479 68.454 68.868 0.109 0.000 0.881 101 T HN 0.276 nan 8.240 nan 0.000 0.461 102 W N 3.599 124.943 121.300 0.072 0.000 2.493 102 W HA 0.064 4.724 4.660 -0.000 0.000 0.337 102 W C -0.169 176.417 176.519 0.113 0.000 1.234 102 W CA 0.205 57.620 57.345 0.117 0.000 1.286 102 W CB 0.030 29.599 29.460 0.181 0.000 1.188 102 W HN 0.359 nan 8.180 nan 0.000 0.564 103 E N 5.926 125.751 120.200 -0.624 0.000 2.197 103 E HA 0.309 4.659 4.350 -0.000 0.000 0.281 103 E C -1.100 175.179 176.600 -0.534 0.000 0.995 103 E CA -0.418 55.657 56.400 -0.542 0.000 0.808 103 E CB 0.790 30.240 29.700 -0.417 0.000 1.093 103 E HN 0.316 nan 8.360 nan 0.000 0.394 104 Y N 0.000 120.234 120.300 -0.110 0.000 2.660 104 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 104 Y CA 0.000 58.148 58.100 0.080 0.000 1.940 104 Y CB 0.000 38.726 38.460 0.443 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758