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_A 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 0.000 177.607 177.584 0.039 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 E N -1.589 118.654 120.200 0.072 0.000 2.186 2 E HA 0.060 4.410 4.350 -0.000 0.000 0.244 2 E C -0.759 175.916 176.600 0.126 0.000 1.089 2 E CA -0.177 56.260 56.400 0.063 0.000 1.667 2 E CB 0.184 29.912 29.700 0.046 0.000 3.574 2 E HN 0.603 nan 8.360 nan 0.000 1.014 3 W N 3.115 124.374 121.300 -0.067 0.000 2.316 3 W HA 0.237 4.897 4.660 -0.000 0.000 0.311 3 W C 1.451 177.927 176.519 -0.071 0.000 1.217 3 W CA 0.172 57.474 57.345 -0.071 0.000 1.199 3 W CB 1.258 30.685 29.460 -0.054 0.000 1.202 3 W HN 0.073 nan 8.180 nan 0.000 0.528 4 S N 3.372 118.865 115.700 -0.345 0.000 2.383 4 S HA -0.020 4.450 4.470 -0.000 0.000 0.229 4 S C 1.639 175.768 174.600 -0.784 0.000 1.030 4 S CA 1.697 59.631 58.200 -0.443 0.000 1.002 4 S CB -0.536 62.478 63.200 -0.308 0.000 0.829 4 S HN 1.589 nan 8.310 nan 0.000 0.467 5 G N 0.621 108.417 108.800 -1.673 0.000 2.278 5 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.210 5 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.210 5 G C -0.197 173.814 174.900 -1.482 0.000 1.000 5 G CA -0.022 43.982 45.100 -1.827 0.000 0.635 5 G HN 0.587 nan 8.290 nan 0.000 0.495 6 E N 1.127 120.761 120.200 -0.944 0.000 1.939 6 E HA 0.279 4.629 4.350 -0.000 0.000 0.259 6 E C -0.152 176.434 176.600 -0.023 0.000 1.259 6 E CA -0.522 55.565 56.400 -0.520 0.000 0.971 6 E CB 0.155 29.869 29.700 0.024 0.000 1.055 6 E HN 0.480 nan 8.360 nan 0.000 0.420 7 Y N 3.570 123.742 120.300 -0.213 0.000 2.511 7 Y HA 0.135 4.685 4.550 -0.000 0.000 0.332 7 Y C -0.274 175.976 175.900 0.584 0.000 1.177 7 Y CA 0.169 58.502 58.100 0.388 0.000 1.422 7 Y CB 0.418 38.994 38.460 0.194 0.000 1.271 7 Y HN 0.326 nan 8.280 nan 0.000 0.550 8 I N 5.429 125.841 120.570 -0.262 0.000 2.465 8 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 8 I C -0.368 175.309 176.117 -0.734 0.000 1.014 8 I CA -0.810 60.364 61.300 -0.210 0.000 1.093 8 I CB 1.832 39.805 38.000 -0.045 0.000 1.267 8 I HN 0.548 nan 8.210 nan 0.000 0.431 9 S N 6.772 122.296 115.700 -0.293 0.000 2.505 9 S HA 0.301 4.771 4.470 -0.000 0.000 0.276 9 S C -1.617 172.816 174.600 -0.277 0.000 1.274 9 S CA -1.120 56.961 58.200 -0.198 0.000 1.053 9 S CB 0.824 64.221 63.200 0.328 0.000 0.919 9 S HN 0.386 nan 8.310 nan 0.000 0.490 10 P HA 0.114 nan 4.420 nan 0.000 0.233 10 P C -0.960 175.972 177.300 -0.613 0.000 1.167 10 P CA 0.771 63.461 63.100 -0.683 0.000 0.770 10 P CB -0.042 31.061 31.700 -0.995 0.000 0.837 11 Y N -0.853 119.450 120.300 0.005 0.000 2.598 11 Y HA 0.712 5.262 4.550 0.000 0.000 0.340 11 Y C 0.365 176.325 175.900 0.099 0.000 1.038 11 Y CA -2.095 56.028 58.100 0.039 0.000 1.100 11 Y CB 0.746 39.215 38.460 0.016 0.000 1.281 11 Y HN -0.278 nan 8.280 nan 0.000 0.488 12 A N 0.393 123.377 122.820 0.273 0.000 2.312 12 A HA 0.480 4.800 4.320 -0.000 0.000 0.326 12 A C -0.630 177.084 177.584 0.217 0.000 1.172 12 A CA -0.980 51.177 52.037 0.201 0.000 0.821 12 A CB 0.168 19.255 19.000 0.145 0.000 1.166 12 A HN 0.822 nan 8.150 nan 0.000 0.493 13 E N 1.776 122.083 120.200 0.179 0.000 2.585 13 E HA -0.015 4.335 4.350 -0.000 0.000 0.252 13 E C -0.282 176.428 176.600 0.183 0.000 0.981 13 E CA 0.306 56.805 56.400 0.166 0.000 0.943 13 E CB 0.120 29.882 29.700 0.102 0.000 0.923 13 E HN 0.654 nan 8.360 nan 0.000 0.486 14 H N 1.924 121.042 119.070 0.079 0.000 2.948 14 H HA 0.077 4.633 4.556 -0.000 0.000 0.351 14 H C 1.411 176.764 175.328 0.041 0.000 1.079 14 H CA 1.500 57.583 56.048 0.058 0.000 1.407 14 H CB 0.566 30.355 29.762 0.046 0.000 1.373 14 H HN 0.661 nan 8.280 nan 0.000 0.605 15 G N 4.048 112.594 108.800 -0.423 0.000 2.579 15 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.222 15 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.222 15 G C 0.929 175.762 174.900 -0.111 0.000 1.201 15 G CA 0.410 45.315 45.100 -0.326 0.000 0.710 15 G HN 0.613 nan 8.290 nan 0.000 0.516 16 K N 0.983 121.362 120.400 -0.036 0.000 2.469 16 K HA 0.299 4.619 4.320 -0.000 0.000 0.201 16 K C 1.727 178.346 176.600 0.031 0.000 1.028 16 K CA 0.232 56.519 56.287 0.001 0.000 1.170 16 K CB 0.344 32.852 32.500 0.013 0.000 0.874 16 K HN 0.358 nan 8.250 nan 0.000 0.507 17 K N 0.519 120.949 120.400 0.049 0.000 2.217 17 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 17 K C 1.969 178.599 176.600 0.050 0.000 1.051 17 K CA 0.672 57.006 56.287 0.079 0.000 0.952 17 K CB 0.096 32.673 32.500 0.129 0.000 0.736 17 K HN -0.053 nan 8.250 nan 0.000 0.453 18 S N 0.909 116.627 115.700 0.028 0.000 2.469 18 S HA -0.127 4.343 4.470 -0.000 0.000 0.238 18 S C 1.164 175.774 174.600 0.016 0.000 0.998 18 S CA 1.253 59.465 58.200 0.019 0.000 0.957 18 S CB -0.036 63.167 63.200 0.006 0.000 0.764 18 S HN 0.374 nan 8.310 nan 0.000 0.514 19 E N -0.216 119.995 120.200 0.018 0.000 2.332 19 E HA 0.084 4.434 4.350 -0.000 0.000 0.202 19 E C 1.248 177.860 176.600 0.020 0.000 0.877 19 E CA 0.080 56.489 56.400 0.015 0.000 0.979 19 E CB -0.103 29.603 29.700 0.010 0.000 0.969 19 E HN 0.404 nan 8.360 nan 0.000 0.495 20 Q N 0.929 120.748 119.800 0.031 0.000 2.220 20 Q HA 0.233 4.573 4.340 -0.000 0.000 0.205 20 Q C -0.561 175.462 176.000 0.038 0.000 0.865 20 Q CA -0.012 55.812 55.803 0.035 0.000 0.960 20 Q CB 1.453 30.219 28.738 0.046 0.000 1.097 20 Q HN -0.041 nan 8.270 nan 0.000 0.493 21 V N 0.820 120.755 119.914 0.036 0.000 2.656 21 V HA 0.407 4.527 4.120 -0.000 0.000 0.307 21 V C -0.715 175.391 176.094 0.020 0.000 1.051 21 V CA -0.897 61.424 62.300 0.035 0.000 0.893 21 V CB 2.207 34.062 31.823 0.053 0.000 0.999 21 V HN -0.008 nan 8.190 nan 0.000 0.426 22 K N 3.455 123.861 120.400 0.009 0.000 2.259 22 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 22 K C -0.763 175.834 176.600 -0.004 0.000 0.936 22 K CA -0.652 55.634 56.287 -0.001 0.000 0.810 22 K CB 1.494 33.987 32.500 -0.012 0.000 1.143 22 K HN 0.503 nan 8.250 nan 0.000 0.427 23 K N 5.348 125.745 120.400 -0.005 0.000 2.316 23 K HA 0.309 4.629 4.320 -0.000 0.000 0.267 23 K C -0.243 176.347 176.600 -0.016 0.000 1.025 23 K CA -0.559 55.724 56.287 -0.006 0.000 0.896 23 K CB 0.625 33.126 32.500 0.001 0.000 1.124 23 K HN 0.644 nan 8.250 nan 0.000 0.451 24 I N -0.816 119.738 120.570 -0.026 0.000 2.607 24 I HA 0.403 4.573 4.170 -0.000 0.000 0.305 24 I C -0.241 175.858 176.117 -0.030 0.000 0.995 24 I CA -0.602 60.678 61.300 -0.034 0.000 1.148 24 I CB 1.925 39.893 38.000 -0.053 0.000 1.323 24 I HN 0.167 nan 8.210 nan 0.000 0.461 25 T N 4.780 119.317 114.554 -0.028 0.000 2.743 25 T HA 0.468 4.818 4.350 -0.000 0.000 0.293 25 T C -0.071 174.611 174.700 -0.029 0.000 0.945 25 T CA -0.289 61.797 62.100 -0.023 0.000 1.030 25 T CB 1.176 70.032 68.868 -0.019 0.000 0.912 25 T HN 0.406 nan 8.240 nan 0.000 0.483 26 V N 2.979 122.877 119.914 -0.027 0.000 2.715 26 V HA 0.474 4.594 4.120 -0.000 0.000 0.310 26 V C 0.146 176.228 176.094 -0.021 0.000 1.054 26 V CA -0.811 61.471 62.300 -0.030 0.000 0.928 26 V CB 2.332 34.135 31.823 -0.035 0.000 1.007 26 V HN 0.874 nan 8.190 nan 0.000 0.437 27 S N 3.984 119.672 115.700 -0.020 0.000 2.457 27 S HA 0.720 5.190 4.470 -0.000 0.000 0.289 27 S C -0.545 174.049 174.600 -0.010 0.000 1.163 27 S CA -0.244 57.947 58.200 -0.013 0.000 1.078 27 S CB 0.778 63.970 63.200 -0.013 0.000 0.987 27 S HN 0.605 nan 8.310 nan 0.000 0.482 28 I N 4.618 125.185 120.570 -0.006 0.000 2.571 28 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 28 I C -2.632 173.486 176.117 0.000 0.000 1.115 28 I CA -2.357 58.941 61.300 -0.002 0.000 1.045 28 I CB 2.043 40.042 38.000 -0.001 0.000 1.238 28 I HN 0.382 nan 8.210 nan 0.000 0.424 29 P HA 0.245 nan 4.420 nan 0.000 0.271 29 P C 0.884 178.187 177.300 0.004 0.000 1.226 29 P CA -0.317 62.785 63.100 0.003 0.000 0.765 29 P CB 0.747 32.449 31.700 0.004 0.000 0.835 30 L N 1.804 123.029 121.223 0.003 0.000 2.103 30 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 30 L C 2.184 179.057 176.870 0.005 0.000 1.080 30 L CA 1.800 56.642 54.840 0.004 0.000 0.764 30 L CB -0.745 41.316 42.059 0.003 0.000 0.890 30 L HN 0.493 nan 8.230 nan 0.000 0.435 31 K N -0.375 120.028 120.400 0.005 0.000 2.103 31 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 31 K C 1.996 178.601 176.600 0.008 0.000 1.048 31 K CA 1.239 57.529 56.287 0.006 0.000 0.930 31 K CB -0.049 32.454 32.500 0.006 0.000 0.716 31 K HN 0.154 nan 8.250 nan 0.000 0.444 32 V N 0.969 120.888 119.914 0.008 0.000 2.649 32 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 32 V C 1.962 178.062 176.094 0.011 0.000 1.054 32 V CA 0.791 63.097 62.300 0.011 0.000 1.073 32 V CB -0.109 31.721 31.823 0.011 0.000 0.699 32 V HN 0.244 nan 8.190 nan 0.000 0.463 33 L N 1.048 122.276 121.223 0.009 0.000 2.017 33 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 33 L C 2.448 179.324 176.870 0.009 0.000 1.073 33 L CA 2.458 57.303 54.840 0.008 0.000 0.745 33 L CB -0.786 41.277 42.059 0.006 0.000 0.894 33 L HN 0.346 nan 8.230 nan 0.000 0.432 34 K N -0.191 120.214 120.400 0.008 0.000 2.032 34 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 34 K C 2.085 178.690 176.600 0.009 0.000 1.048 34 K CA 2.331 58.623 56.287 0.008 0.000 0.927 34 K CB -0.414 32.090 32.500 0.006 0.000 0.712 34 K HN 0.446 nan 8.250 nan 0.000 0.441 35 I N 0.981 121.557 120.570 0.010 0.000 2.264 35 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 35 I C 2.382 178.507 176.117 0.013 0.000 1.111 35 I CA 0.754 62.060 61.300 0.011 0.000 1.382 35 I CB -0.256 37.751 38.000 0.011 0.000 1.060 35 I HN 0.286 nan 8.210 nan 0.000 0.418 36 L N 0.201 121.432 121.223 0.014 0.000 2.027 36 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 36 L C 2.462 179.342 176.870 0.018 0.000 1.074 36 L CA 2.074 56.925 54.840 0.018 0.000 0.745 36 L CB -0.786 41.284 42.059 0.019 0.000 0.898 36 L HN 0.103 nan 8.230 nan 0.000 0.433 37 T N -0.411 114.151 114.554 0.015 0.000 2.746 37 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 37 T C 1.479 176.186 174.700 0.012 0.000 1.039 37 T CA 1.530 63.638 62.100 0.014 0.000 1.142 37 T CB -0.414 68.461 68.868 0.011 0.000 0.866 37 T HN 0.380 nan 8.240 nan 0.000 0.444 38 D N 0.770 121.177 120.400 0.010 0.000 2.149 38 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 38 D C 2.141 178.447 176.300 0.010 0.000 0.990 38 D CA 1.046 55.051 54.000 0.009 0.000 0.839 38 D CB -0.285 40.519 40.800 0.007 0.000 0.948 38 D HN 0.452 nan 8.370 nan 0.000 0.460 39 E N 0.568 120.776 120.200 0.012 0.000 2.347 39 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 39 E C 1.921 178.531 176.600 0.017 0.000 1.008 39 E CA 0.519 56.927 56.400 0.014 0.000 0.852 39 E CB 0.071 29.780 29.700 0.016 0.000 0.783 39 E HN 0.141 nan 8.360 nan 0.000 0.505 40 R N -0.632 119.879 120.500 0.019 0.000 2.062 40 R HA -0.054 4.286 4.340 -0.000 0.000 0.226 40 R C 1.836 178.144 176.300 0.013 0.000 1.125 40 R CA 1.769 57.882 56.100 0.021 0.000 0.966 40 R CB -0.426 29.887 30.300 0.022 0.000 0.861 40 R HN 0.167 nan 8.270 nan 0.000 0.433 41 T N 0.954 115.514 114.554 0.010 0.000 2.652 41 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 41 T C 1.751 176.453 174.700 0.003 0.000 1.039 41 T CA 1.544 63.647 62.100 0.005 0.000 1.153 41 T CB -0.276 68.595 68.868 0.005 0.000 0.863 41 T HN 0.303 nan 8.240 nan 0.000 0.428 42 R N 0.765 121.268 120.500 0.004 0.000 2.122 42 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 42 R C 2.682 178.983 176.300 0.001 0.000 1.129 42 R CA 1.731 57.832 56.100 0.003 0.000 0.925 42 R CB -0.203 30.099 30.300 0.004 0.000 0.850 42 R HN 0.315 nan 8.270 nan 0.000 0.431 43 R N 0.212 120.715 120.500 0.005 0.000 2.113 43 R HA -0.228 4.112 4.340 -0.000 0.000 0.244 43 R C 2.372 178.667 176.300 -0.008 0.000 1.142 43 R CA 2.094 58.195 56.100 0.003 0.000 0.953 43 R CB -0.321 29.988 30.300 0.015 0.000 0.860 43 R HN 0.085 nan 8.270 nan 0.000 0.438 44 K N 0.914 121.311 120.400 -0.006 0.000 1.973 44 K HA -0.119 4.201 4.320 -0.000 0.000 0.212 44 K C 1.738 178.330 176.600 -0.013 0.000 1.047 44 K CA 1.860 58.140 56.287 -0.012 0.000 0.937 44 K CB -0.537 31.958 32.500 -0.007 0.000 0.721 44 K HN 0.163 nan 8.250 nan 0.000 0.440 45 V N -0.709 119.200 119.914 -0.009 0.000 3.504 45 V HA 0.010 4.130 4.120 -0.000 0.000 0.273 45 V C -0.093 175.995 176.094 -0.010 0.000 1.228 45 V CA 1.559 63.853 62.300 -0.009 0.000 1.189 45 V CB -1.196 30.624 31.823 -0.005 0.000 0.881 45 V HN 0.312 nan 8.190 nan 0.000 0.529 46 N N 0.499 119.191 118.700 -0.013 0.000 2.240 46 N HA 0.254 4.994 4.740 -0.000 0.000 0.240 46 N C -0.099 175.398 175.510 -0.020 0.000 1.277 46 N CA -0.174 52.868 53.050 -0.014 0.000 0.873 46 N CB 0.138 38.618 38.487 -0.011 0.000 1.222 46 N HN 0.350 nan 8.380 nan 0.000 0.507 47 N N 0.904 119.589 118.700 -0.025 0.000 2.699 47 N HA -0.196 4.544 4.740 -0.000 0.000 0.256 47 N C -1.030 174.451 175.510 -0.047 0.000 0.993 47 N CA 0.907 53.935 53.050 -0.036 0.000 0.759 47 N CB -1.013 37.455 38.487 -0.032 0.000 0.906 47 N HN 0.431 nan 8.380 nan 0.000 0.541 48 L N -0.071 121.123 121.223 -0.049 0.000 2.352 48 L HA 0.437 4.777 4.340 -0.000 0.000 0.269 48 L C 1.323 178.127 176.870 -0.110 0.000 1.034 48 L CA -0.845 53.958 54.840 -0.061 0.000 0.806 48 L CB 1.178 43.219 42.059 -0.030 0.000 1.244 48 L HN -0.026 nan 8.230 nan 0.000 0.447 49 R N 0.172 120.562 120.500 -0.184 0.000 2.637 49 R HA 0.208 4.548 4.340 -0.000 0.000 0.269 49 R C -0.388 175.701 176.300 -0.352 0.000 1.089 49 R CA -0.622 55.231 56.100 -0.412 0.000 1.177 49 R CB 0.218 30.095 30.300 -0.704 0.000 1.091 49 R HN 0.637 nan 8.270 nan 0.000 0.540 50 H N -1.483 117.506 119.070 -0.135 0.000 2.692 50 H HA -0.157 4.399 4.556 -0.000 0.000 0.316 50 H C -0.504 174.812 175.328 -0.019 0.000 1.176 50 H CA 0.617 56.605 56.048 -0.100 0.000 1.142 50 H CB -1.650 28.042 29.762 -0.116 0.000 1.475 50 H HN 0.718 nan 8.280 nan 0.000 0.423 51 A N 1.268 124.107 122.820 0.031 0.000 3.202 51 A HA 0.410 4.730 4.320 -0.000 0.000 0.258 51 A C 1.087 178.693 177.584 0.037 0.000 1.572 51 A CA 0.458 52.513 52.037 0.030 0.000 1.241 51 A CB -0.070 18.927 19.000 -0.005 0.000 1.127 51 A HN 0.519 nan 8.150 nan 0.000 0.648 52 T N -3.593 111.000 114.554 0.066 0.000 2.900 52 T HA 0.362 4.712 4.350 -0.000 0.000 0.295 52 T C 0.581 175.319 174.700 0.063 0.000 1.044 52 T CA -0.759 61.375 62.100 0.057 0.000 0.995 52 T CB 1.171 70.077 68.868 0.063 0.000 1.072 52 T HN 0.079 nan 8.240 nan 0.000 0.473 53 N N 1.446 120.174 118.700 0.046 0.000 2.084 53 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 53 N C 2.087 177.624 175.510 0.046 0.000 1.030 53 N CA 1.587 54.661 53.050 0.041 0.000 0.849 53 N CB -0.752 37.751 38.487 0.027 0.000 1.012 53 N HN 0.680 nan 8.380 nan 0.000 0.423 54 S N 0.921 116.649 115.700 0.046 0.000 2.374 54 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 54 S C 1.817 176.455 174.600 0.064 0.000 1.037 54 S CA 1.100 59.327 58.200 0.044 0.000 1.024 54 S CB -0.231 62.996 63.200 0.045 0.000 0.861 54 S HN 0.428 nan 8.310 nan 0.000 0.456 55 E N 0.671 120.933 120.200 0.104 0.000 2.072 55 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 55 E C 2.032 178.700 176.600 0.114 0.000 0.985 55 E CA 0.771 57.267 56.400 0.161 0.000 0.801 55 E CB -0.171 29.683 29.700 0.257 0.000 0.750 55 E HN 0.397 nan 8.360 nan 0.000 0.452 56 L N 0.515 121.795 121.223 0.095 0.000 2.046 56 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 56 L C 2.400 179.299 176.870 0.048 0.000 1.077 56 L CA 0.887 55.768 54.840 0.068 0.000 0.747 56 L CB -0.339 41.754 42.059 0.057 0.000 0.896 56 L HN 0.219 nan 8.230 nan 0.000 0.432 57 L N -1.191 120.059 121.223 0.044 0.000 2.017 57 L HA -0.277 4.063 4.340 -0.000 0.000 0.208 57 L C 2.704 179.606 176.870 0.053 0.000 1.073 57 L CA 1.303 56.168 54.840 0.042 0.000 0.745 57 L CB -0.634 41.437 42.059 0.019 0.000 0.894 57 L HN 0.416 nan 8.230 nan 0.000 0.432 58 C N -0.296 119.018 119.300 0.023 0.000 2.435 58 C HA -0.126 4.334 4.460 -0.000 0.000 0.279 58 C C 2.631 177.600 174.990 -0.034 0.000 1.321 58 C CA 0.552 59.572 59.018 0.002 0.000 1.752 58 C CB -0.706 27.003 27.740 -0.052 0.000 1.959 58 C HN 0.499 nan 8.230 nan 0.000 0.500 59 E N 0.818 120.978 120.200 -0.067 0.000 2.072 59 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 59 E C 2.376 178.965 176.600 -0.017 0.000 0.982 59 E CA 1.243 57.579 56.400 -0.106 0.000 0.803 59 E CB -0.216 29.446 29.700 -0.063 0.000 0.755 59 E HN 0.639 nan 8.360 nan 0.000 0.453 60 A N 0.807 123.652 122.820 0.042 0.000 1.902 60 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 60 A C 1.970 179.633 177.584 0.131 0.000 1.181 60 A CA 1.072 53.166 52.037 0.096 0.000 0.623 60 A CB -0.677 18.379 19.000 0.093 0.000 0.818 60 A HN 0.342 nan 8.150 nan 0.000 0.443 61 F N 0.616 120.563 119.950 -0.005 0.000 2.075 61 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 61 F C 1.922 177.728 175.800 0.010 0.000 1.113 61 F CA 1.616 59.610 58.000 -0.010 0.000 1.218 61 F CB -0.413 38.556 39.000 -0.052 0.000 0.984 61 F HN 0.125 nan 8.300 nan 0.000 0.472 62 L N -0.360 120.790 121.223 -0.123 0.000 2.127 62 L HA -0.261 4.079 4.340 -0.000 0.000 0.211 62 L C 2.536 179.289 176.870 -0.195 0.000 1.089 62 L CA 1.708 56.422 54.840 -0.212 0.000 0.757 62 L CB -0.960 41.018 42.059 -0.135 0.000 0.899 62 L HN 0.331 nan 8.230 nan 0.000 0.434 63 H N 0.146 119.083 119.070 -0.222 0.000 2.299 63 H HA -0.111 4.445 4.556 -0.000 0.000 0.302 63 H C 2.123 177.331 175.328 -0.198 0.000 1.078 63 H CA 1.703 57.615 56.048 -0.226 0.000 1.323 63 H CB -0.053 29.607 29.762 -0.169 0.000 1.381 63 H HN 0.214 nan 8.280 nan 0.000 0.498 64 A N -0.360 122.233 122.820 -0.378 0.000 1.940 64 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 64 A C 2.263 179.673 177.584 -0.290 0.000 1.176 64 A CA 1.531 53.352 52.037 -0.360 0.000 0.631 64 A CB -1.132 17.781 19.000 -0.144 0.000 0.814 64 A HN 0.549 nan 8.150 nan 0.000 0.446 65 F N 0.503 120.140 119.950 -0.522 0.000 2.664 65 F HA 0.045 4.572 4.527 -0.000 0.000 0.296 65 F C 2.106 177.742 175.800 -0.274 0.000 1.125 65 F CA 1.804 59.531 58.000 -0.455 0.000 1.444 65 F CB 0.380 38.923 39.000 -0.762 0.000 1.114 65 F HN 0.301 nan 8.300 nan 0.000 0.576 66 T N -4.653 109.775 114.554 -0.209 0.000 3.041 66 T HA 0.342 4.692 4.350 -0.000 0.000 0.276 66 T C 1.518 176.155 174.700 -0.106 0.000 0.948 66 T CA 0.466 62.506 62.100 -0.100 0.000 0.885 66 T CB 0.172 69.091 68.868 0.086 0.000 1.175 66 T HN 0.346 nan 8.240 nan 0.000 0.529 67 G N 1.571 110.199 108.800 -0.286 0.000 2.184 67 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.264 67 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.264 67 G C -0.049 174.622 174.900 -0.381 0.000 0.975 67 G CA 0.381 45.305 45.100 -0.294 0.000 0.642 67 G HN 0.878 nan 8.290 nan 0.000 0.536 68 Q N 1.021 120.434 119.800 -0.645 0.000 2.304 68 Q HA 0.266 4.606 4.340 -0.000 0.000 0.301 68 Q C -2.064 173.659 176.000 -0.462 0.000 1.063 68 Q CA -0.734 54.394 55.803 -1.125 0.000 0.947 68 Q CB 0.545 28.834 28.738 -0.748 0.000 1.201 68 Q HN 0.272 nan 8.270 nan 0.000 0.389 69 P HA 0.023 nan 4.420 nan 0.000 0.271 69 P C -0.786 176.344 177.300 -0.284 0.000 1.220 69 P CA 0.156 63.063 63.100 -0.322 0.000 0.768 69 P CB 0.491 32.031 31.700 -0.266 0.000 0.848 70 L N 5.529 126.535 121.223 -0.361 0.000 2.452 70 L HA 0.284 4.624 4.340 -0.000 0.000 0.267 70 L C -1.599 175.186 176.870 -0.142 0.000 1.188 70 L CA -1.665 53.003 54.840 -0.287 0.000 0.821 70 L CB 0.024 41.859 42.059 -0.374 0.000 1.102 70 L HN 0.276 nan 8.230 nan 0.000 0.470 71 P HA 0.168 nan 4.420 nan 0.000 0.287 71 P C -1.617 175.677 177.300 -0.011 0.000 1.281 71 P CA -0.632 62.464 63.100 -0.005 0.000 0.781 71 P CB 0.946 32.691 31.700 0.075 0.000 0.903 72 D N 1.312 121.703 120.400 -0.015 0.000 2.348 72 D HA 0.082 4.722 4.640 -0.000 0.000 0.249 72 D C 0.740 177.040 176.300 0.001 0.000 1.110 72 D CA -0.446 53.545 54.000 -0.015 0.000 0.967 72 D CB 0.263 41.050 40.800 -0.021 0.000 1.139 72 D HN 0.119 nan 8.370 nan 0.000 0.466 73 D N 0.310 120.709 120.400 -0.002 0.000 2.157 73 D HA -0.276 4.364 4.640 -0.000 0.000 0.191 73 D C 1.977 178.277 176.300 0.000 0.000 1.004 73 D CA 2.440 56.440 54.000 0.000 0.000 0.854 73 D CB -0.533 40.265 40.800 -0.004 0.000 0.936 73 D HN 0.587 nan 8.370 nan 0.000 0.446 74 A N 1.124 123.942 122.820 -0.002 0.000 1.883 74 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 74 A C 1.907 179.493 177.584 0.003 0.000 1.186 74 A CA 1.897 53.933 52.037 -0.002 0.000 0.624 74 A CB -0.453 18.545 19.000 -0.004 0.000 0.822 74 A HN 0.079 nan 8.150 nan 0.000 0.444 75 D N -0.136 120.269 120.400 0.009 0.000 2.178 75 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 75 D C 1.432 177.756 176.300 0.040 0.000 0.980 75 D CA 0.799 54.813 54.000 0.023 0.000 0.842 75 D CB -0.215 40.600 40.800 0.025 0.000 0.948 75 D HN 0.433 nan 8.370 nan 0.000 0.472 76 L N 0.234 121.478 121.223 0.035 0.000 2.660 76 L HA 0.088 4.428 4.340 -0.000 0.000 0.238 76 L C 1.644 178.494 176.870 -0.034 0.000 1.161 76 L CA 0.276 55.132 54.840 0.027 0.000 0.937 76 L CB 0.075 42.155 42.059 0.034 0.000 1.122 76 L HN -0.151 nan 8.230 nan 0.000 0.435 77 R N -1.014 119.472 120.500 -0.024 0.000 2.487 77 R HA 0.149 4.489 4.340 -0.000 0.000 0.272 77 R C 0.139 176.420 176.300 -0.032 0.000 0.928 77 R CA -0.255 55.822 56.100 -0.038 0.000 1.077 77 R CB 0.724 31.010 30.300 -0.023 0.000 1.265 77 R HN 0.124 nan 8.270 nan 0.000 0.537 78 K N 1.799 122.191 120.400 -0.013 0.000 2.416 78 K HA -0.020 4.300 4.320 -0.000 0.000 0.283 78 K C 0.184 176.783 176.600 -0.002 0.000 1.037 78 K CA 0.125 56.414 56.287 0.003 0.000 0.995 78 K CB 0.855 33.371 32.500 0.027 0.000 0.938 78 K HN 0.004 nan 8.250 nan 0.000 0.475 79 E N 2.171 122.374 120.200 0.004 0.000 2.483 79 E HA -0.211 4.139 4.350 -0.000 0.000 0.205 79 E C 0.251 176.867 176.600 0.027 0.000 1.075 79 E CA 0.644 57.048 56.400 0.007 0.000 0.889 79 E CB -0.449 29.261 29.700 0.016 0.000 0.816 79 E HN 0.460 nan 8.360 nan 0.000 0.567 80 R N -1.194 119.338 120.500 0.053 0.000 3.886 80 R HA -0.243 4.097 4.340 -0.000 0.000 0.485 80 R C -0.001 176.382 176.300 0.137 0.000 0.294 80 R CA 0.958 57.122 56.100 0.106 0.000 1.518 80 R CB -1.300 29.046 30.300 0.077 0.000 1.161 80 R HN 0.366 nan 8.270 nan 0.000 0.516 81 S N -0.790 115.039 115.700 0.214 0.000 2.981 81 S HA -0.236 4.234 4.470 -0.000 0.000 0.274 81 S C 0.211 174.947 174.600 0.226 0.000 1.297 81 S CA 1.841 60.165 58.200 0.206 0.000 1.266 81 S CB -0.702 62.562 63.200 0.108 0.000 1.542 81 S HN 0.731 nan 8.310 nan 0.000 0.674 82 D N 0.216 120.735 120.400 0.199 0.000 3.118 82 D HA 0.189 4.829 4.640 -0.000 0.000 0.352 82 D C 0.794 177.153 176.300 0.099 0.000 1.498 82 D CA 0.419 54.499 54.000 0.134 0.000 0.759 82 D CB 0.131 40.982 40.800 0.084 0.000 1.251 82 D HN 0.581 nan 8.370 nan 0.000 0.504 83 E N -0.261 120.018 120.200 0.132 0.000 2.170 83 E HA 0.051 4.401 4.350 -0.000 0.000 0.191 83 E C 0.691 177.273 176.600 -0.031 0.000 0.981 83 E CA 0.045 56.509 56.400 0.108 0.000 0.830 83 E CB 0.123 29.963 29.700 0.233 0.000 0.775 83 E HN 0.278 nan 8.360 nan 0.000 0.470 84 I N 3.978 124.378 120.570 -0.283 0.000 3.045 84 I HA -0.050 4.120 4.170 -0.000 0.000 0.306 84 I C -1.978 174.015 176.117 -0.207 0.000 1.232 84 I CA -1.280 59.703 61.300 -0.528 0.000 1.415 84 I CB -0.334 37.276 38.000 -0.651 0.000 1.364 84 I HN -0.014 nan 8.210 nan 0.000 0.538 85 P HA -0.077 nan 4.420 nan 0.000 0.269 85 P C 0.622 177.888 177.300 -0.057 0.000 1.205 85 P CA 0.057 63.125 63.100 -0.053 0.000 0.780 85 P CB 0.579 32.252 31.700 -0.044 0.000 0.858 86 E N 1.600 121.782 120.200 -0.031 0.000 2.031 86 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 86 E C 2.114 178.706 176.600 -0.012 0.000 0.994 86 E CA 1.921 58.309 56.400 -0.020 0.000 0.800 86 E CB -1.122 28.572 29.700 -0.011 0.000 0.752 86 E HN 0.474 nan 8.360 nan 0.000 0.447 87 A N 1.202 124.013 122.820 -0.015 0.000 1.986 87 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 87 A C 2.332 179.931 177.584 0.025 0.000 1.171 87 A CA 2.390 54.425 52.037 -0.005 0.000 0.640 87 A CB -0.533 18.452 19.000 -0.025 0.000 0.811 87 A HN 0.271 nan 8.150 nan 0.000 0.451 88 A N -0.998 121.830 122.820 0.013 0.000 1.970 88 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 88 A C 2.074 179.749 177.584 0.150 0.000 1.170 88 A CA 1.578 53.685 52.037 0.117 0.000 0.645 88 A CB -0.269 18.732 19.000 0.002 0.000 0.816 88 A HN 0.503 nan 8.150 nan 0.000 0.447 89 K N -0.106 120.309 120.400 0.025 0.000 2.025 89 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 89 K C 2.134 178.739 176.600 0.009 0.000 1.049 89 K CA 1.584 57.868 56.287 -0.006 0.000 0.933 89 K CB -0.138 32.348 32.500 -0.022 0.000 0.714 89 K HN 0.711 nan 8.250 nan 0.000 0.438 90 E N 0.837 121.048 120.200 0.019 0.000 2.085 90 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 90 E C 1.905 178.517 176.600 0.020 0.000 0.994 90 E CA 1.423 57.832 56.400 0.016 0.000 0.801 90 E CB -0.127 29.583 29.700 0.016 0.000 0.743 90 E HN 0.261 nan 8.360 nan 0.000 0.453 91 I N 0.460 121.065 120.570 0.058 0.000 2.252 91 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 91 I C 2.686 178.792 176.117 -0.019 0.000 1.102 91 I CA 1.001 62.342 61.300 0.068 0.000 1.385 91 I CB -0.095 38.031 38.000 0.210 0.000 1.064 91 I HN 0.246 nan 8.210 nan 0.000 0.414 92 M N -0.309 119.269 119.600 -0.038 0.000 2.108 92 M HA -0.235 4.245 4.480 -0.000 0.000 0.261 92 M C 2.323 178.543 176.300 -0.133 0.000 1.066 92 M CA 1.806 56.995 55.300 -0.184 0.000 1.107 92 M CB -0.277 32.216 32.600 -0.178 0.000 1.356 92 M HN 0.127 nan 8.290 nan 0.000 0.406 93 R N -0.313 120.149 120.500 -0.064 0.000 2.189 93 R HA -0.098 4.242 4.340 -0.000 0.000 0.218 93 R C 1.542 177.817 176.300 -0.040 0.000 1.074 93 R CA 0.918 56.993 56.100 -0.041 0.000 0.991 93 R CB -0.171 30.119 30.300 -0.017 0.000 0.883 93 R HN 0.510 nan 8.270 nan 0.000 0.457 94 E N -0.143 120.031 120.200 -0.043 0.000 2.371 94 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 94 E C 1.443 178.010 176.600 -0.055 0.000 1.012 94 E CA 0.599 56.977 56.400 -0.037 0.000 0.860 94 E CB 0.249 29.935 29.700 -0.023 0.000 0.811 94 E HN 0.215 nan 8.360 nan 0.000 0.502 95 M N -1.579 117.967 119.600 -0.089 0.000 2.461 95 M HA 0.173 4.653 4.480 -0.000 0.000 0.255 95 M C 1.080 177.323 176.300 -0.095 0.000 1.137 95 M CA 0.544 55.780 55.300 -0.108 0.000 1.086 95 M CB 1.347 33.842 32.600 -0.175 0.000 1.356 95 M HN 0.260 nan 8.290 nan 0.000 0.487 96 G N 0.306 109.056 108.800 -0.084 0.000 2.551 96 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.186 96 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.186 96 G C -0.016 174.857 174.900 -0.045 0.000 1.002 96 G CA -0.721 44.348 45.100 -0.051 0.000 0.723 96 G HN 0.226 nan 8.290 nan 0.000 0.481 97 I N 1.857 122.363 120.570 -0.107 0.000 2.648 97 I HA 0.255 4.425 4.170 -0.000 0.000 0.284 97 I C 0.248 176.352 176.117 -0.020 0.000 1.153 97 I CA 0.094 61.328 61.300 -0.110 0.000 1.426 97 I CB 0.853 38.656 38.000 -0.328 0.000 1.381 97 I HN 0.157 nan 8.210 nan 0.000 0.571 98 N N 7.816 126.567 118.700 0.085 0.000 2.621 98 N HA 0.292 5.032 4.740 -0.000 0.000 0.237 98 N C -1.962 173.663 175.510 0.192 0.000 0.997 98 N CA -1.267 51.852 53.050 0.116 0.000 0.918 98 N CB 1.278 39.847 38.487 0.136 0.000 1.122 98 N HN 0.280 nan 8.380 nan 0.000 0.510 99 P HA -0.143 nan 4.420 nan 0.000 0.216 99 P C 0.579 178.036 177.300 0.262 0.000 1.150 99 P CA 1.224 64.429 63.100 0.175 0.000 0.837 99 P CB 0.469 32.204 31.700 0.058 0.000 0.786 100 E N -1.305 118.999 120.200 0.174 0.000 2.107 100 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 100 E C 1.650 178.340 176.600 0.149 0.000 0.982 100 E CA 1.290 57.779 56.400 0.147 0.000 0.809 100 E CB -1.154 28.602 29.700 0.093 0.000 0.756 100 E HN 0.174 nan 8.360 nan 0.000 0.459 101 T N 0.149 114.801 114.554 0.162 0.000 3.148 101 T HA -0.036 4.314 4.350 -0.000 0.000 0.253 101 T C -0.134 174.691 174.700 0.208 0.000 1.134 101 T CA -0.090 62.095 62.100 0.142 0.000 1.051 101 T CB -0.100 68.841 68.868 0.123 0.000 0.959 101 T HN 0.226 nan 8.240 nan 0.000 0.525 102 W N 2.824 124.177 121.300 0.089 0.000 2.331 102 W HA 0.386 5.046 4.660 0.000 0.000 0.306 102 W C -0.874 175.739 176.519 0.157 0.000 1.162 102 W CA -0.670 56.760 57.345 0.140 0.000 1.232 102 W CB 0.451 30.029 29.460 0.196 0.000 1.235 102 W HN 0.024 nan 8.180 nan 0.000 0.479 103 E N 5.281 125.177 120.200 -0.507 0.000 2.115 103 E HA 0.161 4.511 4.350 -0.000 0.000 0.282 103 E C -0.845 175.483 176.600 -0.453 0.000 0.987 103 E CA -0.109 56.028 56.400 -0.438 0.000 0.797 103 E CB 0.686 30.167 29.700 -0.364 0.000 1.086 103 E HN 0.360 nan 8.360 nan 0.000 0.397 104 Y N 0.000 120.257 120.300 -0.072 0.000 2.660 104 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 104 Y CA 0.000 58.175 58.100 0.125 0.000 1.940 104 Y CB 0.000 38.788 38.460 0.546 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758