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 1mdv_1_A DATA FIRST_RESID 7 DATA SEQUENCE DGLKMEATKQ PVVLNHSTHK SVKCGDCHHP VNGKEDYRKC GTAGCHDSMD DATA SEQUENCE KKDKSAKGYY HVMHDKNTKF KSCVGCHVEV AGADAAKKKD LTGCKKSKCH DATA SEQUENCE E 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.439 176.300 0.232 0.000 2.045 7 D CA 0.000 54.088 54.000 0.147 0.000 0.868 7 D CB 0.000 40.854 40.800 0.090 0.000 0.688 8 G N 1.632 110.517 108.800 0.142 0.000 2.603 8 G HA2 0.561 4.521 3.960 -0.001 0.000 0.324 8 G HA3 0.561 4.521 3.960 -0.001 0.000 0.324 8 G C -0.455 174.498 174.900 0.088 0.000 1.178 8 G CA -0.194 44.972 45.100 0.110 0.000 1.023 8 G HN 0.171 nan 8.290 nan 0.000 0.482 9 L N 0.939 122.220 121.223 0.097 0.000 2.456 9 L HA 0.510 4.849 4.340 -0.001 0.000 0.257 9 L C 0.683 177.585 176.870 0.053 0.000 1.162 9 L CA -0.360 54.527 54.840 0.078 0.000 0.808 9 L CB 1.026 43.145 42.059 0.099 0.000 1.136 9 L HN 0.434 nan 8.230 nan 0.000 0.466 10 K N 1.418 121.849 120.400 0.051 0.000 2.483 10 K HA 0.439 4.758 4.320 -0.001 0.000 0.256 10 K C -1.080 175.552 176.600 0.052 0.000 0.961 10 K CA -0.602 55.714 56.287 0.048 0.000 0.873 10 K CB 0.871 33.398 32.500 0.045 0.000 1.107 10 K HN 0.426 nan 8.250 nan 0.000 0.432 11 M N 3.858 123.492 119.600 0.057 0.000 3.070 11 M HA 0.091 4.570 4.480 -0.001 0.000 0.275 11 M C -0.392 175.947 176.300 0.065 0.000 1.510 11 M CA 0.800 56.141 55.300 0.069 0.000 1.608 11 M CB -0.249 32.406 32.600 0.092 0.000 1.266 11 M HN 0.454 nan 8.290 nan 0.000 0.514 12 E N 0.715 120.944 120.200 0.049 0.000 2.761 12 E HA 0.476 4.826 4.350 -0.001 0.000 0.266 12 E C 0.322 176.939 176.600 0.028 0.000 1.097 12 E CA -0.236 56.188 56.400 0.039 0.000 0.773 12 E CB 0.773 30.496 29.700 0.038 0.000 1.453 12 E HN 0.637 nan 8.360 nan 0.000 0.388 13 A N 2.358 125.191 122.820 0.021 0.000 1.969 13 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 13 A C 1.693 179.283 177.584 0.010 0.000 1.169 13 A CA 2.279 54.324 52.037 0.013 0.000 0.635 13 A CB -0.117 18.885 19.000 0.004 0.000 0.810 13 A HN 0.656 nan 8.150 nan 0.000 0.445 14 T N -4.948 109.611 114.554 0.009 0.000 3.550 14 T HA 0.300 4.650 4.350 -0.001 0.000 0.261 14 T C 0.184 174.890 174.700 0.011 0.000 0.990 14 T CA 0.040 62.145 62.100 0.007 0.000 1.142 14 T CB 0.270 69.139 68.868 0.002 0.000 1.173 14 T HN 0.164 nan 8.240 nan 0.000 0.405 15 K N 2.698 123.104 120.400 0.010 0.000 2.756 15 K HA 0.447 4.767 4.320 -0.001 0.000 0.218 15 K C -1.559 175.053 176.600 0.020 0.000 1.057 15 K CA -0.381 55.915 56.287 0.014 0.000 1.056 15 K CB 1.291 33.797 32.500 0.009 0.000 1.235 15 K HN 0.652 nan 8.250 nan 0.000 0.547 16 Q N 1.073 120.891 119.800 0.030 0.000 2.743 16 Q HA 0.188 4.527 4.340 -0.001 0.000 0.219 16 Q C -3.189 172.847 176.000 0.059 0.000 0.779 16 Q CA -1.631 54.199 55.803 0.045 0.000 1.089 16 Q CB 1.442 30.210 28.738 0.050 0.000 1.603 16 Q HN 0.143 nan 8.270 nan 0.000 0.511 17 P HA 0.364 nan 4.420 nan 0.000 0.275 17 P C -0.513 176.848 177.300 0.101 0.000 1.227 17 P CA -0.181 62.963 63.100 0.072 0.000 0.781 17 P CB 1.874 33.614 31.700 0.067 0.000 0.906 18 V N 2.759 122.726 119.914 0.089 0.000 3.047 18 V HA 0.422 4.542 4.120 -0.001 0.000 0.266 18 V C -2.063 174.062 176.094 0.052 0.000 1.900 18 V CA -0.594 61.758 62.300 0.087 0.000 0.937 18 V CB 1.689 33.572 31.823 0.101 0.000 1.366 18 V HN 0.488 nan 8.190 nan 0.000 0.442 19 V N 4.243 124.174 119.914 0.028 0.000 2.950 19 V HA 0.740 4.860 4.120 -0.001 0.000 0.295 19 V C -1.894 174.198 176.094 -0.005 0.000 1.297 19 V CA -0.114 62.197 62.300 0.019 0.000 0.962 19 V CB 1.848 33.689 31.823 0.030 0.000 1.081 19 V HN 1.340 nan 8.190 nan 0.000 0.432 20 L N 5.413 126.623 121.223 -0.020 0.000 2.415 20 L HA 0.637 4.977 4.340 -0.001 0.000 0.268 20 L C -0.414 176.427 176.870 -0.049 0.000 0.984 20 L CA -0.100 54.698 54.840 -0.070 0.000 0.853 20 L CB 1.440 43.381 42.059 -0.197 0.000 1.215 20 L HN 0.759 nan 8.230 nan 0.000 0.419 21 N N 2.083 120.812 118.700 0.047 0.000 2.420 21 N HA 0.141 4.880 4.740 -0.001 0.000 0.262 21 N C 0.420 176.010 175.510 0.133 0.000 1.144 21 N CA -0.023 53.082 53.050 0.092 0.000 0.952 21 N CB 0.711 39.252 38.487 0.090 0.000 1.081 21 N HN 0.595 nan 8.380 nan 0.000 0.480 22 H N -0.208 118.938 119.070 0.127 0.000 2.524 22 H HA -0.074 4.481 4.556 -0.001 0.000 0.282 22 H C 1.781 177.182 175.328 0.120 0.000 1.016 22 H CA 1.242 57.369 56.048 0.132 0.000 1.270 22 H CB 0.433 30.253 29.762 0.095 0.000 1.394 22 H HN 0.568 nan 8.280 nan 0.000 0.568 23 S N -0.682 115.131 115.700 0.189 0.000 2.414 23 S HA -0.131 4.338 4.470 -0.001 0.000 0.227 23 S C 2.107 176.742 174.600 0.058 0.000 1.022 23 S CA 1.086 59.351 58.200 0.108 0.000 0.958 23 S CB -0.451 62.792 63.200 0.072 0.000 0.797 23 S HN 0.518 nan 8.310 nan 0.000 0.493 24 T N -1.747 112.824 114.554 0.028 0.000 3.113 24 T HA 0.158 4.508 4.350 -0.001 0.000 0.256 24 T C 0.632 175.190 174.700 -0.236 0.000 1.131 24 T CA 0.479 62.512 62.100 -0.112 0.000 1.074 24 T CB -0.533 68.226 68.868 -0.182 0.000 0.944 24 T HN 0.619 nan 8.240 nan 0.000 0.516 25 H N 0.680 119.767 119.070 0.027 0.000 2.469 25 H HA 0.334 4.890 4.556 -0.000 0.000 0.286 25 H C 1.717 177.080 175.328 0.059 0.000 1.106 25 H CA -0.375 55.692 56.048 0.032 0.000 1.055 25 H CB 0.401 30.170 29.762 0.011 0.000 1.618 25 H HN 0.491 nan 8.280 nan 0.000 0.559 26 K N 0.173 120.648 120.400 0.125 0.000 2.442 26 K HA -0.088 4.232 4.320 -0.001 0.000 0.198 26 K C 1.360 178.011 176.600 0.084 0.000 1.044 26 K CA 1.518 57.869 56.287 0.106 0.000 0.948 26 K CB 0.128 32.672 32.500 0.073 0.000 0.762 26 K HN 0.212 nan 8.250 nan 0.000 0.472 27 S N 0.047 115.790 115.700 0.071 0.000 2.593 27 S HA 0.116 4.586 4.470 -0.001 0.000 0.217 27 S C 0.502 175.145 174.600 0.072 0.000 0.966 27 S CA -0.616 57.618 58.200 0.056 0.000 0.914 27 S CB 0.080 63.299 63.200 0.032 0.000 0.776 27 S HN 0.062 nan 8.310 nan 0.000 0.523 28 V N 2.456 122.431 119.914 0.102 0.000 2.472 28 V HA 0.340 4.459 4.120 -0.001 0.000 0.290 28 V C 0.046 176.205 176.094 0.108 0.000 1.037 28 V CA -1.031 61.331 62.300 0.104 0.000 0.908 28 V CB 1.495 33.392 31.823 0.124 0.000 0.985 28 V HN 0.299 nan 8.190 nan 0.000 0.454 29 K N 2.230 122.687 120.400 0.095 0.000 2.382 29 K HA 0.135 4.455 4.320 -0.001 0.000 0.275 29 K C 0.994 177.672 176.600 0.131 0.000 1.009 29 K CA -0.410 55.939 56.287 0.104 0.000 0.970 29 K CB 0.464 33.017 32.500 0.089 0.000 0.934 29 K HN 0.815 nan 8.250 nan 0.000 0.479 30 C N 1.847 121.249 119.300 0.170 0.000 2.403 30 C HA -0.126 4.334 4.460 -0.001 0.000 0.277 30 C C 2.498 177.608 174.990 0.199 0.000 1.248 30 C CA 1.089 60.261 59.018 0.256 0.000 1.762 30 C CB -1.301 26.630 27.740 0.318 0.000 2.014 30 C HN 1.099 nan 8.230 nan 0.000 0.486 31 G N 0.621 109.501 108.800 0.134 0.000 2.470 31 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.220 31 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.220 31 G C 1.101 176.056 174.900 0.093 0.000 1.121 31 G CA 1.060 46.214 45.100 0.090 0.000 0.766 31 G HN 0.500 nan 8.290 nan 0.000 0.553 32 D N -0.105 120.352 120.400 0.095 0.000 2.144 32 D HA -0.062 4.578 4.640 -0.001 0.000 0.199 32 D C 2.440 178.766 176.300 0.044 0.000 0.984 32 D CA 0.867 54.929 54.000 0.103 0.000 0.834 32 D CB -0.259 40.588 40.800 0.079 0.000 0.955 32 D HN 0.349 nan 8.370 nan 0.000 0.465 33 C N -0.275 118.993 119.300 -0.052 0.000 2.611 33 C HA 0.047 4.506 4.460 -0.001 0.000 0.283 33 C C 1.229 176.028 174.990 -0.318 0.000 1.340 33 C CA -0.181 58.708 59.018 -0.215 0.000 1.716 33 C CB -0.768 26.767 27.740 -0.343 0.000 2.134 33 C HN 0.367 nan 8.230 nan 0.000 0.526 34 H N 2.204 121.165 119.070 -0.183 0.000 2.998 34 H HA 0.133 4.688 4.556 -0.001 0.000 0.241 34 H C 0.106 175.210 175.328 -0.374 0.000 1.852 34 H CA 0.135 55.956 56.048 -0.379 0.000 1.419 34 H CB -0.853 28.561 29.762 -0.579 0.000 1.793 34 H HN 0.719 nan 8.280 nan 0.000 0.553 35 H N 0.929 119.848 119.070 -0.252 0.000 2.871 35 H HA 0.146 4.702 4.556 -0.000 0.000 0.355 35 H C -2.496 172.711 175.328 -0.202 0.000 1.092 35 H CA -2.228 53.643 56.048 -0.295 0.000 1.420 35 H CB 0.214 29.476 29.762 -0.834 0.000 1.400 35 H HN 0.215 nan 8.280 nan 0.000 0.604 36 P HA 0.117 nan 4.420 nan 0.000 0.281 36 P C -0.957 176.444 177.300 0.168 0.000 1.286 36 P CA -0.279 62.870 63.100 0.082 0.000 0.772 36 P CB 1.084 32.849 31.700 0.108 0.000 0.862 37 V N 4.399 124.377 119.914 0.107 0.000 2.531 37 V HA 0.346 4.466 4.120 -0.001 0.000 0.301 37 V C 0.508 176.642 176.094 0.067 0.000 1.034 37 V CA -0.587 61.793 62.300 0.134 0.000 0.865 37 V CB 0.863 32.800 31.823 0.189 0.000 0.995 37 V HN 0.668 nan 8.190 nan 0.000 0.424 38 N N 4.539 123.280 118.700 0.069 0.000 2.710 38 N HA -0.147 4.592 4.740 -0.001 0.000 0.249 38 N C 0.438 175.969 175.510 0.034 0.000 1.059 38 N CA 2.300 55.377 53.050 0.045 0.000 0.720 38 N CB -0.949 37.558 38.487 0.033 0.000 0.983 38 N HN 1.515 nan 8.380 nan 0.000 0.544 39 G N -2.210 106.614 108.800 0.039 0.000 2.313 39 G HA2 0.029 3.988 3.960 -0.001 0.000 0.098 39 G HA3 0.029 3.988 3.960 -0.001 0.000 0.098 39 G C -0.589 174.332 174.900 0.035 0.000 1.736 39 G CA 0.091 45.210 45.100 0.032 0.000 1.073 39 G HN 0.381 nan 8.290 nan 0.000 0.293 40 K N 0.072 120.488 120.400 0.027 0.000 2.137 40 K HA 0.544 4.863 4.320 -0.001 0.000 0.251 40 K C -1.026 175.573 176.600 -0.002 0.000 1.048 40 K CA -0.816 55.487 56.287 0.027 0.000 0.873 40 K CB 1.496 34.017 32.500 0.034 0.000 1.442 40 K HN 0.222 nan 8.250 nan 0.000 0.467 41 E N 1.922 122.114 120.200 -0.013 0.000 2.129 41 E HA 0.030 4.379 4.350 -0.001 0.000 0.283 41 E C -1.247 175.244 176.600 -0.182 0.000 1.080 41 E CA -0.017 56.309 56.400 -0.125 0.000 0.867 41 E CB 0.774 30.402 29.700 -0.121 0.000 1.056 41 E HN 0.263 nan 8.360 nan 0.000 0.404 42 D N 1.901 122.151 120.400 -0.252 0.000 2.210 42 D HA 0.070 4.709 4.640 -0.001 0.000 0.249 42 D C -0.765 175.346 176.300 -0.315 0.000 1.078 42 D CA -0.216 53.677 54.000 -0.178 0.000 0.875 42 D CB 0.552 41.270 40.800 -0.138 0.000 1.175 42 D HN 0.360 nan 8.370 nan 0.000 0.440 43 Y N 1.972 122.227 120.300 -0.075 0.000 2.708 43 Y HA 0.294 4.843 4.550 -0.002 0.000 0.287 43 Y C 0.687 176.568 175.900 -0.032 0.000 1.145 43 Y CA -0.522 57.505 58.100 -0.122 0.000 1.249 43 Y CB 0.241 38.567 38.460 -0.225 0.000 1.152 43 Y HN 0.082 nan 8.280 nan 0.000 0.532 44 R N 0.475 121.022 120.500 0.078 0.000 2.546 44 R HA 0.299 4.639 4.340 -0.001 0.000 0.266 44 R C 0.110 176.463 176.300 0.088 0.000 1.086 44 R CA -0.946 55.197 56.100 0.072 0.000 1.160 44 R CB 0.870 31.191 30.300 0.035 0.000 1.138 44 R HN 0.107 nan 8.270 nan 0.000 0.567 45 K N 0.297 120.747 120.400 0.082 0.000 2.469 45 K HA -0.051 4.269 4.320 -0.001 0.000 0.274 45 K C 0.921 177.577 176.600 0.092 0.000 0.983 45 K CA -0.350 55.992 56.287 0.091 0.000 0.974 45 K CB 0.386 32.932 32.500 0.077 0.000 0.913 45 K HN 0.657 nan 8.250 nan 0.000 0.493 46 C N 1.462 120.828 119.300 0.111 0.000 2.419 46 C HA -0.048 4.411 4.460 -0.001 0.000 0.281 46 C C 1.723 176.871 174.990 0.263 0.000 1.336 46 C CA 0.595 59.713 59.018 0.168 0.000 1.770 46 C CB -0.860 26.945 27.740 0.109 0.000 1.929 46 C HN 0.962 nan 8.230 nan 0.000 0.509 47 G N 1.168 110.093 108.800 0.208 0.000 4.125 47 G HA2 0.370 4.330 3.960 -0.001 0.000 0.301 47 G HA3 0.370 4.330 3.960 -0.001 0.000 0.301 47 G C 0.423 175.352 174.900 0.049 0.000 1.273 47 G CA 0.349 45.535 45.100 0.144 0.000 1.095 47 G HN 0.569 nan 8.290 nan 0.000 0.582 48 T N -2.383 112.202 114.554 0.052 0.000 2.824 48 T HA 0.653 5.002 4.350 -0.001 0.000 0.277 48 T C 0.660 175.362 174.700 0.004 0.000 0.975 48 T CA -0.191 61.920 62.100 0.018 0.000 0.966 48 T CB 1.748 70.625 68.868 0.016 0.000 1.054 48 T HN 0.448 nan 8.240 nan 0.000 0.533 49 A N -0.140 122.678 122.820 -0.004 0.000 2.491 49 A HA 0.547 4.866 4.320 -0.001 0.000 0.261 49 A C 1.559 179.134 177.584 -0.015 0.000 1.101 49 A CA 0.150 52.181 52.037 -0.009 0.000 0.772 49 A CB -1.418 17.578 19.000 -0.008 0.000 1.043 49 A HN 2.239 nan 8.150 nan 0.000 0.501 50 G N 0.704 109.492 108.800 -0.021 0.000 2.176 50 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.232 50 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.232 50 G C 0.621 175.481 174.900 -0.066 0.000 0.986 50 G CA 0.352 45.432 45.100 -0.032 0.000 0.643 50 G HN 0.965 nan 8.290 nan 0.000 0.522 51 C N -0.789 118.462 119.300 -0.082 0.000 2.596 51 C HA 0.594 5.053 4.460 -0.001 0.000 0.072 51 C C 0.850 175.687 174.990 -0.255 0.000 2.303 51 C CA -0.179 58.717 59.018 -0.203 0.000 1.565 51 C CB -0.195 27.463 27.740 -0.136 0.000 2.509 51 C HN 0.465 nan 8.230 nan 0.000 0.371 52 H N 2.038 121.169 119.070 0.102 0.000 2.565 52 H HA 0.195 4.751 4.556 -0.000 0.000 0.231 52 H C -0.487 174.932 175.328 0.152 0.000 1.692 52 H CA 0.195 56.339 56.048 0.159 0.000 1.269 52 H CB -0.352 29.541 29.762 0.219 0.000 1.615 52 H HN 0.670 nan 8.280 nan 0.000 0.554 53 D N -0.893 119.590 120.400 0.138 0.000 2.369 53 D HA -0.046 4.594 4.640 -0.001 0.000 0.211 53 D C 0.868 177.203 176.300 0.058 0.000 1.077 53 D CA -0.183 53.852 54.000 0.059 0.000 0.842 53 D CB 0.281 41.090 40.800 0.015 0.000 0.947 53 D HN 0.032 nan 8.370 nan 0.000 0.509 54 S N 0.510 116.277 115.700 0.113 0.000 2.488 54 S HA 0.148 4.618 4.470 -0.001 0.000 0.278 54 S C 0.746 175.419 174.600 0.121 0.000 1.259 54 S CA -0.427 57.831 58.200 0.098 0.000 1.061 54 S CB 0.065 63.327 63.200 0.104 0.000 0.910 54 S HN 0.077 nan 8.310 nan 0.000 0.491 55 M N 3.781 123.423 119.600 0.070 0.000 2.626 55 M HA 0.273 4.753 4.480 -0.001 0.000 0.262 55 M C -0.054 176.284 176.300 0.064 0.000 1.256 55 M CA 0.038 55.380 55.300 0.071 0.000 0.981 55 M CB -0.855 31.755 32.600 0.016 0.000 1.492 55 M HN 0.535 nan 8.290 nan 0.000 0.474 56 D N 1.365 121.803 120.400 0.064 0.000 2.408 56 D HA 0.154 4.794 4.640 -0.001 0.000 0.243 56 D C 0.725 177.038 176.300 0.022 0.000 1.075 56 D CA -0.004 54.010 54.000 0.024 0.000 0.832 56 D CB 1.880 42.686 40.800 0.010 0.000 1.162 56 D HN 0.329 nan 8.370 nan 0.000 0.515 57 K N 2.298 122.667 120.400 -0.053 0.000 2.442 57 K HA -0.034 4.286 4.320 -0.001 0.000 0.198 57 K C 0.919 177.467 176.600 -0.086 0.000 1.042 57 K CA 0.845 57.051 56.287 -0.135 0.000 0.958 57 K CB 0.307 32.507 32.500 -0.500 0.000 0.766 57 K HN 0.141 nan 8.250 nan 0.000 0.474 58 K N 0.867 121.233 120.400 -0.056 0.000 2.400 58 K HA -0.014 4.305 4.320 -0.001 0.000 0.194 58 K C 0.006 176.594 176.600 -0.020 0.000 1.033 58 K CA 0.199 56.463 56.287 -0.038 0.000 1.021 58 K CB 0.119 32.596 32.500 -0.038 0.000 0.808 58 K HN 0.148 nan 8.250 nan 0.000 0.505 59 D N 1.711 122.107 120.400 -0.008 0.000 2.344 59 D HA -0.001 4.639 4.640 -0.001 0.000 0.253 59 D C 0.203 176.465 176.300 -0.062 0.000 1.255 59 D CA 0.226 54.217 54.000 -0.016 0.000 0.894 59 D CB 0.720 41.530 40.800 0.015 0.000 1.067 59 D HN -0.205 nan 8.370 nan 0.000 0.492 60 K N 1.894 122.211 120.400 -0.138 0.000 2.397 60 K HA 0.089 4.409 4.320 -0.001 0.000 0.202 60 K C 0.673 176.986 176.600 -0.479 0.000 1.022 60 K CA -0.185 55.884 56.287 -0.364 0.000 1.141 60 K CB -0.102 32.279 32.500 -0.199 0.000 0.857 60 K HN 0.471 nan 8.250 nan 0.000 0.514 61 S N -0.209 115.353 115.700 -0.229 0.000 2.633 61 S HA 0.299 4.768 4.470 -0.001 0.000 0.257 61 S C 1.438 175.999 174.600 -0.065 0.000 1.265 61 S CA -0.018 58.111 58.200 -0.117 0.000 0.980 61 S CB 1.024 64.204 63.200 -0.032 0.000 1.017 61 S HN 0.148 nan 8.310 nan 0.000 0.577 62 A N 0.016 122.875 122.820 0.064 0.000 2.216 62 A HA 0.042 4.361 4.320 -0.001 0.000 0.214 62 A C 1.925 179.676 177.584 0.278 0.000 1.160 62 A CA 0.620 52.778 52.037 0.200 0.000 0.725 62 A CB -0.524 18.575 19.000 0.165 0.000 0.784 62 A HN 0.666 nan 8.150 nan 0.000 0.472 63 K N 0.140 120.644 120.400 0.173 0.000 2.365 63 K HA 0.023 4.342 4.320 -0.001 0.000 0.197 63 K C 1.118 177.878 176.600 0.265 0.000 1.042 63 K CA 0.577 56.973 56.287 0.182 0.000 0.987 63 K CB -0.438 32.114 32.500 0.087 0.000 0.779 63 K HN 0.397 nan 8.250 nan 0.000 0.484 64 G N 0.510 109.456 108.800 0.243 0.000 2.380 64 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.242 64 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.242 64 G C 0.240 175.350 174.900 0.351 0.000 1.298 64 G CA -0.174 45.089 45.100 0.271 0.000 0.878 64 G HN 0.139 nan 8.290 nan 0.000 0.542 65 Y N 2.430 122.854 120.300 0.208 0.000 2.230 65 Y HA -0.006 4.545 4.550 0.001 0.000 0.294 65 Y C 2.359 178.370 175.900 0.184 0.000 1.120 65 Y CA 1.365 59.563 58.100 0.165 0.000 1.129 65 Y CB -0.360 38.190 38.460 0.150 0.000 1.040 65 Y HN 0.640 nan 8.280 nan 0.000 0.519 66 Y N 0.176 120.568 120.300 0.154 0.000 2.274 66 Y HA -0.229 4.320 4.550 -0.002 0.000 0.290 66 Y C 2.687 178.682 175.900 0.159 0.000 1.145 66 Y CA 2.244 60.431 58.100 0.145 0.000 1.203 66 Y CB -0.767 37.767 38.460 0.123 0.000 0.984 66 Y HN 0.417 nan 8.280 nan 0.000 0.533 67 H N -0.046 119.156 119.070 0.220 0.000 2.293 67 H HA -0.154 4.401 4.556 -0.001 0.000 0.300 67 H C 2.176 177.479 175.328 -0.041 0.000 1.082 67 H CA 2.976 59.097 56.048 0.122 0.000 1.308 67 H CB -0.768 29.070 29.762 0.127 0.000 1.375 67 H HN 0.190 nan 8.280 nan 0.000 0.495 68 V N -1.483 118.268 119.914 -0.272 0.000 2.913 68 V HA -0.099 4.021 4.120 -0.001 0.000 0.260 68 V C 1.787 177.616 176.094 -0.442 0.000 1.098 68 V CA 1.469 63.511 62.300 -0.430 0.000 1.121 68 V CB -0.423 31.124 31.823 -0.460 0.000 0.714 68 V HN 0.388 nan 8.190 nan 0.000 0.487 69 M N -0.114 119.204 119.600 -0.470 0.000 2.567 69 M HA 0.228 4.708 4.480 -0.001 0.000 0.261 69 M C 1.790 177.660 176.300 -0.717 0.000 1.180 69 M CA 1.266 56.200 55.300 -0.610 0.000 1.143 69 M CB -0.640 31.517 32.600 -0.740 0.000 1.319 69 M HN 0.533 nan 8.290 nan 0.000 0.490 70 H N -0.708 118.085 119.070 -0.462 0.000 2.695 70 H HA 0.191 4.746 4.556 -0.001 0.000 0.267 70 H C 0.026 175.207 175.328 -0.245 0.000 0.973 70 H CA -0.267 55.540 56.048 -0.402 0.000 1.223 70 H CB 0.372 29.744 29.762 -0.651 0.000 1.442 70 H HN 0.127 nan 8.280 nan 0.000 0.478 71 D N 1.021 121.355 120.400 -0.110 0.000 2.368 71 D HA 0.047 4.686 4.640 -0.001 0.000 0.240 71 D C 0.866 177.107 176.300 -0.098 0.000 1.169 71 D CA 0.184 54.146 54.000 -0.064 0.000 0.906 71 D CB 1.319 42.105 40.800 -0.024 0.000 1.187 71 D HN 0.234 nan 8.370 nan 0.000 0.435 72 K N 0.235 120.613 120.400 -0.037 0.000 2.202 72 K HA 0.042 4.361 4.320 -0.001 0.000 0.201 72 K C 0.040 176.621 176.600 -0.031 0.000 1.051 72 K CA 0.306 56.571 56.287 -0.036 0.000 0.977 72 K CB 0.091 32.584 32.500 -0.011 0.000 0.792 72 K HN 0.295 nan 8.250 nan 0.000 0.469 73 N N 1.970 120.669 118.700 -0.003 0.000 2.521 73 N HA 0.072 4.811 4.740 -0.001 0.000 0.236 73 N C -1.307 174.212 175.510 0.014 0.000 1.067 73 N CA -0.113 52.942 53.050 0.007 0.000 0.939 73 N CB 1.091 39.596 38.487 0.030 0.000 1.201 73 N HN 0.085 nan 8.380 nan 0.000 0.511 74 T N -2.223 112.317 114.554 -0.023 0.000 2.894 74 T HA 0.304 4.653 4.350 -0.001 0.000 0.309 74 T C 0.647 175.312 174.700 -0.058 0.000 1.208 74 T CA -0.998 61.093 62.100 -0.016 0.000 1.016 74 T CB 1.931 70.761 68.868 -0.064 0.000 1.192 74 T HN 0.100 nan 8.240 nan 0.000 0.491 75 K N -0.292 120.063 120.400 -0.075 0.000 2.280 75 K HA 0.103 4.423 4.320 -0.001 0.000 0.202 75 K C -0.507 175.730 176.600 -0.605 0.000 1.047 75 K CA 1.238 57.334 56.287 -0.318 0.000 0.942 75 K CB -0.133 32.145 32.500 -0.370 0.000 0.739 75 K HN 0.500 nan 8.250 nan 0.000 0.457 76 F N 0.494 120.384 119.950 -0.101 0.000 2.576 76 F HA 0.310 4.837 4.527 0.001 0.000 0.313 76 F C -0.166 175.568 175.800 -0.109 0.000 1.078 76 F CA -1.257 56.682 58.000 -0.101 0.000 0.921 76 F CB 1.331 40.255 39.000 -0.127 0.000 1.232 76 F HN -0.438 nan 8.300 nan 0.000 0.459 77 K N 1.562 122.001 120.400 0.066 0.000 2.412 77 K HA 0.321 4.640 4.320 -0.001 0.000 0.281 77 K C 0.220 176.778 176.600 -0.069 0.000 1.027 77 K CA -0.283 55.995 56.287 -0.016 0.000 0.989 77 K CB 0.695 33.186 32.500 -0.015 0.000 0.935 77 K HN 0.758 nan 8.250 nan 0.000 0.475 78 S N 1.063 116.683 115.700 -0.134 0.000 2.713 78 S HA 0.111 4.580 4.470 -0.001 0.000 0.277 78 S C 1.354 175.793 174.600 -0.269 0.000 1.168 78 S CA -0.974 57.092 58.200 -0.224 0.000 0.994 78 S CB 0.931 63.969 63.200 -0.269 0.000 1.054 78 S HN 0.726 nan 8.310 nan 0.000 0.555 79 C N 0.096 119.172 119.300 -0.374 0.000 2.413 79 C HA -0.045 4.414 4.460 -0.001 0.000 0.276 79 C C 2.736 177.400 174.990 -0.543 0.000 1.236 79 C CA 0.504 59.223 59.018 -0.498 0.000 1.735 79 C CB -1.729 25.687 27.740 -0.541 0.000 2.031 79 C HN 0.735 nan 8.230 nan 0.000 0.474 80 V N 1.537 121.222 119.914 -0.381 0.000 2.379 80 V HA -0.029 4.090 4.120 -0.001 0.000 0.245 80 V C 2.737 178.757 176.094 -0.123 0.000 1.044 80 V CA 2.244 64.408 62.300 -0.227 0.000 1.036 80 V CB -1.586 30.145 31.823 -0.153 0.000 0.664 80 V HN 0.651 nan 8.190 nan 0.000 0.453 81 G N -1.069 107.651 108.800 -0.133 0.000 2.476 81 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.218 81 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.218 81 G C 1.904 176.784 174.900 -0.033 0.000 1.164 81 G CA 1.399 46.454 45.100 -0.076 0.000 0.768 81 G HN 0.558 nan 8.290 nan 0.000 0.560 82 C N -0.169 119.111 119.300 -0.032 0.000 2.467 82 C HA 0.149 4.609 4.460 -0.001 0.000 0.279 82 C C 2.453 177.524 174.990 0.135 0.000 1.347 82 C CA 0.900 59.942 59.018 0.041 0.000 1.748 82 C CB -1.329 26.440 27.740 0.048 0.000 1.977 82 C HN 0.616 nan 8.230 nan 0.000 0.501 83 H N -0.587 118.462 119.070 -0.035 0.000 2.456 83 H HA -0.087 4.469 4.556 -0.001 0.000 0.296 83 H C 2.186 177.498 175.328 -0.028 0.000 1.079 83 H CA 1.425 57.455 56.048 -0.030 0.000 1.322 83 H CB 0.286 30.023 29.762 -0.041 0.000 1.388 83 H HN 0.413 nan 8.280 nan 0.000 0.538 84 V N 0.974 120.944 119.914 0.093 0.000 2.379 84 V HA -0.197 3.922 4.120 -0.001 0.000 0.245 84 V C 1.960 178.067 176.094 0.022 0.000 1.044 84 V CA 1.704 64.028 62.300 0.041 0.000 1.036 84 V CB -0.280 31.557 31.823 0.023 0.000 0.664 84 V HN 0.460 nan 8.190 nan 0.000 0.453 85 E N -0.052 120.162 120.200 0.023 0.000 2.106 85 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 85 E C 2.227 178.829 176.600 0.004 0.000 0.984 85 E CA 1.271 57.678 56.400 0.011 0.000 0.806 85 E CB -0.171 29.535 29.700 0.012 0.000 0.750 85 E HN 0.440 nan 8.360 nan 0.000 0.458 86 V N 1.218 121.135 119.914 0.006 0.000 2.515 86 V HA -0.217 3.902 4.120 -0.001 0.000 0.250 86 V C 2.197 178.268 176.094 -0.038 0.000 1.058 86 V CA 1.786 64.074 62.300 -0.020 0.000 1.064 86 V CB -0.446 31.352 31.823 -0.041 0.000 0.675 86 V HN 0.306 nan 8.190 nan 0.000 0.461 87 A N -0.985 121.815 122.820 -0.033 0.000 2.021 87 A HA 0.338 4.658 4.320 -0.001 0.000 0.216 87 A C 2.059 179.630 177.584 -0.022 0.000 1.163 87 A CA 1.486 53.502 52.037 -0.036 0.000 0.676 87 A CB -0.684 18.297 19.000 -0.032 0.000 0.818 87 A HN 0.823 nan 8.150 nan 0.000 0.453 88 G N -0.440 108.353 108.800 -0.013 0.000 2.665 88 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.326 88 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.326 88 G C 1.310 176.205 174.900 -0.008 0.000 1.231 88 G CA 1.519 46.614 45.100 -0.009 0.000 0.992 88 G HN 1.607 nan 8.290 nan 0.000 0.549 89 A N -0.073 122.742 122.820 -0.009 0.000 2.308 89 A HA 0.450 4.770 4.320 -0.001 0.000 0.217 89 A C 0.841 178.419 177.584 -0.010 0.000 1.216 89 A CA 1.279 53.312 52.037 -0.008 0.000 0.864 89 A CB 0.073 19.069 19.000 -0.007 0.000 0.902 89 A HN 0.617 nan 8.150 nan 0.000 0.499 90 D N 0.670 121.063 120.400 -0.013 0.000 2.365 90 D HA 0.498 5.138 4.640 -0.001 0.000 0.237 90 D C 1.161 177.452 176.300 -0.013 0.000 1.190 90 D CA 0.486 54.477 54.000 -0.015 0.000 0.867 90 D CB 1.269 42.056 40.800 -0.021 0.000 1.050 90 D HN 0.127 nan 8.370 nan 0.000 0.491 91 A N 3.974 126.789 122.820 -0.010 0.000 1.930 91 A HA -0.022 4.297 4.320 -0.001 0.000 0.217 91 A C 2.068 179.647 177.584 -0.008 0.000 1.175 91 A CA 1.568 53.601 52.037 -0.007 0.000 0.627 91 A CB -0.385 18.613 19.000 -0.004 0.000 0.815 91 A HN 0.614 nan 8.150 nan 0.000 0.443 92 A N -0.383 122.431 122.820 -0.011 0.000 1.969 92 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 92 A C 2.098 179.671 177.584 -0.017 0.000 1.169 92 A CA 1.901 53.931 52.037 -0.012 0.000 0.635 92 A CB -0.328 18.664 19.000 -0.012 0.000 0.810 92 A HN 0.541 nan 8.150 nan 0.000 0.445 93 K N -0.265 120.121 120.400 -0.024 0.000 2.243 93 K HA 0.001 4.320 4.320 -0.001 0.000 0.201 93 K C 2.025 178.604 176.600 -0.034 0.000 1.051 93 K CA 1.071 57.336 56.287 -0.036 0.000 0.970 93 K CB -0.099 32.373 32.500 -0.045 0.000 0.755 93 K HN 0.388 nan 8.250 nan 0.000 0.465 94 K N 1.199 121.586 120.400 -0.021 0.000 2.148 94 K HA -0.174 4.145 4.320 -0.001 0.000 0.204 94 K C 1.989 178.588 176.600 -0.002 0.000 1.050 94 K CA 1.319 57.600 56.287 -0.010 0.000 0.942 94 K CB 0.076 32.574 32.500 -0.003 0.000 0.724 94 K HN 0.009 nan 8.250 nan 0.000 0.446 95 K N 0.585 120.983 120.400 -0.003 0.000 2.025 95 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 95 K C 1.314 177.914 176.600 0.001 0.000 1.049 95 K CA 2.005 58.294 56.287 0.003 0.000 0.933 95 K CB 0.002 32.503 32.500 0.002 0.000 0.714 95 K HN 0.101 nan 8.250 nan 0.000 0.438 96 D N 0.561 120.955 120.400 -0.011 0.000 2.218 96 D HA -0.120 4.520 4.640 -0.001 0.000 0.204 96 D C 1.596 177.886 176.300 -0.016 0.000 0.976 96 D CA 1.004 54.994 54.000 -0.017 0.000 0.853 96 D CB 0.132 40.913 40.800 -0.031 0.000 0.939 96 D HN 0.284 nan 8.370 nan 0.000 0.481 97 L N -0.465 120.749 121.223 -0.016 0.000 2.616 97 L HA 0.136 4.476 4.340 -0.001 0.000 0.229 97 L C 1.488 178.432 176.870 0.122 0.000 1.110 97 L CA 0.621 55.476 54.840 0.024 0.000 0.884 97 L CB 0.362 42.346 42.059 -0.125 0.000 1.115 97 L HN 0.031 nan 8.230 nan 0.000 0.481 98 T N -4.744 109.845 114.554 0.058 0.000 3.087 98 T HA 0.212 4.561 4.350 -0.001 0.000 0.283 98 T C 0.840 175.563 174.700 0.037 0.000 0.956 98 T CA 0.085 62.214 62.100 0.050 0.000 0.894 98 T CB 0.315 69.210 68.868 0.046 0.000 1.160 98 T HN 0.065 nan 8.240 nan 0.000 0.532 99 G N 0.175 108.994 108.800 0.032 0.000 2.432 99 G HA2 0.412 4.371 3.960 -0.001 0.000 0.257 99 G HA3 0.412 4.371 3.960 -0.001 0.000 0.257 99 G C 0.988 175.920 174.900 0.054 0.000 1.238 99 G CA -0.262 44.861 45.100 0.039 0.000 0.838 99 G HN 0.405 nan 8.290 nan 0.000 0.547 100 C N 0.923 120.271 119.300 0.080 0.000 2.500 100 C HA 0.141 4.601 4.460 -0.001 0.000 0.279 100 C C 1.534 176.604 174.990 0.134 0.000 1.288 100 C CA 0.068 59.164 59.018 0.131 0.000 1.710 100 C CB -0.702 27.114 27.740 0.126 0.000 2.052 100 C HN 0.645 nan 8.230 nan 0.000 0.488 101 K N 1.964 122.417 120.400 0.088 0.000 2.412 101 K HA 0.038 4.358 4.320 -0.001 0.000 0.284 101 K C -0.148 176.495 176.600 0.071 0.000 1.046 101 K CA 0.433 56.766 56.287 0.076 0.000 0.999 101 K CB 0.078 32.609 32.500 0.051 0.000 0.941 101 K HN 0.333 nan 8.250 nan 0.000 0.474 102 K N 1.274 121.723 120.400 0.082 0.000 3.653 102 K HA -0.188 4.132 4.320 -0.001 0.000 0.275 102 K C -0.691 175.942 176.600 0.055 0.000 0.962 102 K CA 0.504 56.831 56.287 0.068 0.000 0.773 102 K CB -1.151 31.375 32.500 0.044 0.000 1.463 102 K HN 0.537 nan 8.250 nan 0.000 0.450 103 S N 0.154 115.895 115.700 0.069 0.000 2.541 103 S HA 0.251 4.720 4.470 -0.001 0.000 0.283 103 S C 1.042 175.622 174.600 -0.033 0.000 1.196 103 S CA -0.785 57.406 58.200 -0.015 0.000 1.062 103 S CB 1.646 64.768 63.200 -0.131 0.000 1.009 103 S HN 0.427 nan 8.310 nan 0.000 0.502 104 K N 2.376 122.751 120.400 -0.042 0.000 2.432 104 K HA 0.026 4.345 4.320 -0.001 0.000 0.196 104 K C 1.505 178.076 176.600 -0.048 0.000 1.038 104 K CA 0.669 56.943 56.287 -0.023 0.000 0.986 104 K CB -0.264 32.230 32.500 -0.010 0.000 0.782 104 K HN 0.766 nan 8.250 nan 0.000 0.485 105 C N -0.087 119.125 119.300 -0.147 0.000 2.446 105 C HA -0.020 4.440 4.460 -0.001 0.000 0.279 105 C C 1.661 176.569 174.990 -0.138 0.000 1.366 105 C CA 0.539 59.436 59.018 -0.202 0.000 1.763 105 C CB -0.955 26.563 27.740 -0.369 0.000 1.929 105 C HN 0.517 nan 8.230 nan 0.000 0.509 106 H N -0.328 118.757 119.070 0.025 0.000 2.526 106 H HA 0.157 4.712 4.556 -0.001 0.000 0.274 106 H C 0.883 176.232 175.328 0.035 0.000 0.999 106 H CA -0.217 55.853 56.048 0.037 0.000 1.157 106 H CB 0.207 30.001 29.762 0.053 0.000 1.407 106 H HN 0.611 nan 8.280 nan 0.000 0.568 107 E N 0.000 120.267 120.200 0.112 0.000 2.725 107 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 107 E CA 0.000 56.447 56.400 0.079 0.000 0.976 107 E CB 0.000 29.731 29.700 0.051 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440