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_D 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 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 E N -0.986 119.240 120.200 0.044 0.000 7.494 2 E HA -0.184 4.166 4.350 0.000 0.000 0.452 2 E C -0.417 176.260 176.600 0.128 0.000 0.340 2 E CA 0.782 57.236 56.400 0.089 0.000 0.626 2 E CB -1.315 28.414 29.700 0.050 0.000 0.958 2 E HN 1.430 nan 8.360 nan 0.000 0.286 3 W N 3.713 124.973 121.300 -0.067 0.000 1.916 3 W HA 0.428 5.088 4.660 0.000 0.000 0.403 3 W C 1.583 178.051 176.519 -0.086 0.000 1.711 3 W CA -0.165 57.131 57.345 -0.082 0.000 1.879 3 W CB 0.779 30.200 29.460 -0.066 0.000 1.359 3 W HN 0.650 nan 8.180 nan 0.000 0.718 4 S N 0.011 115.481 115.700 -0.383 0.000 2.483 4 S HA 0.252 4.722 4.470 0.000 0.000 0.221 4 S C 1.365 175.420 174.600 -0.908 0.000 1.030 4 S CA 0.814 58.722 58.200 -0.486 0.000 0.925 4 S CB -0.125 62.889 63.200 -0.309 0.000 0.795 4 S HN 1.756 nan 8.310 nan 0.000 0.511 5 G N 0.807 108.398 108.800 -2.015 0.000 2.176 5 G HA2 -0.217 3.743 3.960 0.000 0.000 0.232 5 G HA3 -0.217 3.743 3.960 0.000 0.000 0.232 5 G C -0.099 173.890 174.900 -1.517 0.000 0.986 5 G CA 0.121 43.917 45.100 -2.174 0.000 0.643 5 G HN 0.558 nan 8.290 nan 0.000 0.522 6 E N 0.566 120.159 120.200 -1.012 0.000 2.110 6 E HA 0.363 4.713 4.350 0.000 0.000 0.300 6 E C 0.365 176.953 176.600 -0.020 0.000 1.278 6 E CA -0.935 55.077 56.400 -0.647 0.000 1.365 6 E CB -0.183 29.392 29.700 -0.208 0.000 1.283 6 E HN 0.490 nan 8.360 nan 0.000 0.490 7 Y N 1.500 121.745 120.300 -0.092 0.000 2.993 7 Y HA -0.117 4.433 4.550 0.000 0.000 0.340 7 Y C -0.284 175.907 175.900 0.485 0.000 1.273 7 Y CA 0.816 59.141 58.100 0.376 0.000 1.545 7 Y CB 0.346 38.958 38.460 0.253 0.000 1.275 7 Y HN 0.244 nan 8.280 nan 0.000 0.617 8 I N 5.492 125.883 120.570 -0.299 0.000 2.499 8 I HA 0.110 4.280 4.170 0.000 0.000 0.288 8 I C -0.565 175.164 176.117 -0.647 0.000 1.048 8 I CA -0.759 60.429 61.300 -0.185 0.000 1.062 8 I CB 1.829 39.823 38.000 -0.010 0.000 1.238 8 I HN 0.588 nan 8.210 nan 0.000 0.426 9 S N 7.407 122.939 115.700 -0.280 0.000 2.498 9 S HA 0.249 4.719 4.470 0.000 0.000 0.281 9 S C -1.652 172.794 174.600 -0.257 0.000 1.265 9 S CA -0.885 57.196 58.200 -0.199 0.000 1.071 9 S CB 0.549 63.914 63.200 0.275 0.000 0.894 9 S HN 0.407 nan 8.310 nan 0.000 0.491 10 P HA 0.210 nan 4.420 nan 0.000 0.255 10 P C -1.121 175.840 177.300 -0.565 0.000 1.301 10 P CA 0.220 62.984 63.100 -0.560 0.000 0.817 10 P CB -0.191 31.084 31.700 -0.708 0.000 1.259 11 Y N -1.128 119.165 120.300 -0.012 0.000 2.602 11 Y HA 0.693 5.243 4.550 0.000 0.000 0.342 11 Y C 1.157 177.097 175.900 0.066 0.000 1.029 11 Y CA -1.425 56.679 58.100 0.007 0.000 1.080 11 Y CB 0.521 38.967 38.460 -0.025 0.000 1.284 11 Y HN -0.190 nan 8.280 nan 0.000 0.485 12 A N 0.844 123.811 122.820 0.244 0.000 3.754 12 A HA 0.669 4.989 4.320 0.000 0.000 0.165 12 A C -0.722 176.979 177.584 0.195 0.000 1.775 12 A CA -0.178 51.965 52.037 0.176 0.000 1.457 12 A CB 0.159 19.238 19.000 0.133 0.000 1.597 12 A HN 0.734 nan 8.150 nan 0.000 0.658 13 E N -0.442 119.856 120.200 0.163 0.000 2.349 13 E HA 0.240 4.590 4.350 0.000 0.000 0.290 13 E C -1.501 175.204 176.600 0.175 0.000 0.901 13 E CA -0.763 55.735 56.400 0.163 0.000 0.800 13 E CB 0.437 30.214 29.700 0.127 0.000 1.303 13 E HN 0.562 nan 8.360 nan 0.000 0.397 14 H N 1.456 120.565 119.070 0.065 0.000 3.181 14 H HA -0.092 4.464 4.556 0.000 0.000 0.316 14 H C 1.680 177.030 175.328 0.037 0.000 0.995 14 H CA 2.812 58.888 56.048 0.046 0.000 1.332 14 H CB 0.403 30.186 29.762 0.036 0.000 1.245 14 H HN 0.935 nan 8.280 nan 0.000 0.592 15 G N 4.102 112.737 108.800 -0.274 0.000 2.623 15 G HA2 -0.393 3.567 3.960 0.000 0.000 0.241 15 G HA3 -0.393 3.567 3.960 0.000 0.000 0.241 15 G C 1.089 175.950 174.900 -0.065 0.000 1.114 15 G CA 0.816 45.780 45.100 -0.228 0.000 0.682 15 G HN 0.640 nan 8.290 nan 0.000 0.524 16 K N 0.651 121.049 120.400 -0.004 0.000 3.041 16 K HA 0.306 4.626 4.320 0.000 0.000 0.243 16 K C 1.514 178.141 176.600 0.045 0.000 1.167 16 K CA 0.046 56.346 56.287 0.022 0.000 1.235 16 K CB 0.074 32.597 32.500 0.039 0.000 1.205 16 K HN 0.434 nan 8.250 nan 0.000 0.448 17 K N -0.882 119.544 120.400 0.044 0.000 2.344 17 K HA -0.019 4.301 4.320 0.000 0.000 0.200 17 K C 1.801 178.424 176.600 0.039 0.000 1.132 17 K CA 0.395 56.717 56.287 0.059 0.000 0.935 17 K CB 0.311 32.863 32.500 0.087 0.000 1.089 17 K HN 0.027 nan 8.250 nan 0.000 0.496 18 S N 1.204 116.919 115.700 0.026 0.000 2.528 18 S HA -0.137 4.333 4.470 0.000 0.000 0.244 18 S C 1.209 175.818 174.600 0.013 0.000 0.982 18 S CA 1.412 59.623 58.200 0.017 0.000 0.953 18 S CB -0.071 63.134 63.200 0.009 0.000 0.754 18 S HN 0.166 nan 8.310 nan 0.000 0.529 19 E N 0.913 121.122 120.200 0.016 0.000 2.206 19 E HA 0.151 4.501 4.350 0.000 0.000 0.195 19 E C 1.953 178.563 176.600 0.017 0.000 0.935 19 E CA 0.794 57.202 56.400 0.013 0.000 0.875 19 E CB -0.125 29.582 29.700 0.011 0.000 0.841 19 E HN 0.753 nan 8.360 nan 0.000 0.477 20 Q N -0.158 119.658 119.800 0.027 0.000 2.282 20 Q HA 0.285 4.625 4.340 0.000 0.000 0.206 20 Q C -0.339 175.680 176.000 0.032 0.000 0.878 20 Q CA -0.030 55.792 55.803 0.031 0.000 0.944 20 Q CB 1.645 30.410 28.738 0.044 0.000 1.100 20 Q HN -0.045 nan 8.270 nan 0.000 0.509 21 V N 0.870 120.802 119.914 0.030 0.000 2.769 21 V HA 0.447 4.567 4.120 0.000 0.000 0.312 21 V C -0.984 175.118 176.094 0.014 0.000 1.061 21 V CA -0.789 61.528 62.300 0.027 0.000 0.931 21 V CB 2.432 34.281 31.823 0.042 0.000 1.010 21 V HN -0.009 nan 8.190 nan 0.000 0.433 22 K N 2.792 123.194 120.400 0.004 0.000 2.422 22 K HA 0.601 4.921 4.320 0.000 0.000 0.251 22 K C -1.091 175.505 176.600 -0.008 0.000 0.933 22 K CA -0.668 55.616 56.287 -0.005 0.000 0.798 22 K CB 1.790 34.281 32.500 -0.015 0.000 1.238 22 K HN 0.529 nan 8.250 nan 0.000 0.428 23 K N 3.975 124.371 120.400 -0.007 0.000 2.211 23 K HA 0.431 4.751 4.320 0.000 0.000 0.275 23 K C -0.463 176.127 176.600 -0.017 0.000 1.024 23 K CA -0.518 55.764 56.287 -0.008 0.000 0.887 23 K CB 0.689 33.189 32.500 -0.001 0.000 1.084 23 K HN 0.555 nan 8.250 nan 0.000 0.463 24 I N -1.692 118.864 120.570 -0.024 0.000 2.957 24 I HA 0.502 4.672 4.170 0.000 0.000 0.310 24 I C -0.578 175.521 176.117 -0.028 0.000 1.063 24 I CA -0.793 60.487 61.300 -0.033 0.000 1.033 24 I CB 2.392 40.361 38.000 -0.051 0.000 1.230 24 I HN 0.240 nan 8.210 nan 0.000 0.447 25 T N 3.382 117.918 114.554 -0.029 0.000 2.744 25 T HA 0.517 4.867 4.350 0.000 0.000 0.291 25 T C -0.249 174.433 174.700 -0.029 0.000 0.957 25 T CA -0.397 61.688 62.100 -0.024 0.000 1.002 25 T CB 1.223 70.080 68.868 -0.019 0.000 0.919 25 T HN 0.393 nan 8.240 nan 0.000 0.468 26 V N 3.392 123.290 119.914 -0.026 0.000 2.459 26 V HA 0.375 4.495 4.120 0.000 0.000 0.295 26 V C 0.259 176.341 176.094 -0.019 0.000 1.029 26 V CA -0.719 61.564 62.300 -0.029 0.000 0.874 26 V CB 1.936 33.741 31.823 -0.031 0.000 0.985 26 V HN 0.919 nan 8.190 nan 0.000 0.438 27 S N 5.600 121.288 115.700 -0.019 0.000 2.452 27 S HA 0.654 5.124 4.470 0.000 0.000 0.284 27 S C -0.401 174.193 174.600 -0.010 0.000 1.171 27 S CA -0.204 57.988 58.200 -0.013 0.000 1.064 27 S CB 0.488 63.680 63.200 -0.013 0.000 0.967 27 S HN 0.636 nan 8.310 nan 0.000 0.484 28 I N 4.854 125.420 120.570 -0.005 0.000 2.571 28 I HA 0.418 4.588 4.170 0.000 0.000 0.289 28 I C -2.614 173.504 176.117 0.001 0.000 1.115 28 I CA -2.552 58.747 61.300 -0.002 0.000 1.045 28 I CB 2.028 40.027 38.000 -0.001 0.000 1.238 28 I HN 0.379 nan 8.210 nan 0.000 0.424 29 P HA 0.197 nan 4.420 nan 0.000 0.267 29 P C 0.793 178.095 177.300 0.004 0.000 1.209 29 P CA -0.224 62.878 63.100 0.003 0.000 0.763 29 P CB 0.864 32.566 31.700 0.004 0.000 0.816 30 L N 2.663 123.888 121.223 0.003 0.000 2.026 30 L HA -0.337 4.003 4.340 0.000 0.000 0.231 30 L C 2.502 179.375 176.870 0.005 0.000 1.095 30 L CA 2.263 57.106 54.840 0.004 0.000 0.810 30 L CB -0.679 41.382 42.059 0.003 0.000 0.909 30 L HN 0.538 nan 8.230 nan 0.000 0.444 31 K N -0.219 120.183 120.400 0.005 0.000 2.127 31 K HA -0.215 4.105 4.320 0.000 0.000 0.208 31 K C 1.791 178.395 176.600 0.007 0.000 1.047 31 K CA 2.263 58.554 56.287 0.006 0.000 0.927 31 K CB -0.260 32.243 32.500 0.005 0.000 0.716 31 K HN 0.291 nan 8.250 nan 0.000 0.450 32 V N 1.473 121.391 119.914 0.008 0.000 2.407 32 V HA -0.195 3.925 4.120 0.000 0.000 0.245 32 V C 2.383 178.483 176.094 0.010 0.000 1.041 32 V CA 1.192 63.498 62.300 0.010 0.000 1.040 32 V CB -0.459 31.370 31.823 0.011 0.000 0.671 32 V HN 0.296 nan 8.190 nan 0.000 0.455 33 L N 1.010 122.238 121.223 0.008 0.000 2.187 33 L HA -0.172 4.168 4.340 0.000 0.000 0.213 33 L C 2.361 179.237 176.870 0.009 0.000 1.100 33 L CA 2.280 57.125 54.840 0.008 0.000 0.765 33 L CB -0.822 41.241 42.059 0.006 0.000 0.904 33 L HN 0.425 nan 8.230 nan 0.000 0.437 34 K N -0.245 120.160 120.400 0.008 0.000 2.025 34 K HA -0.129 4.191 4.320 0.000 0.000 0.207 34 K C 2.028 178.633 176.600 0.009 0.000 1.049 34 K CA 1.959 58.251 56.287 0.008 0.000 0.933 34 K CB -0.399 32.105 32.500 0.006 0.000 0.714 34 K HN 0.357 nan 8.250 nan 0.000 0.438 35 I N 1.153 121.729 120.570 0.010 0.000 2.454 35 I HA -0.222 3.948 4.170 0.000 0.000 0.254 35 I C 2.218 178.342 176.117 0.013 0.000 1.156 35 I CA 0.668 61.974 61.300 0.011 0.000 1.433 35 I CB -0.120 37.886 38.000 0.011 0.000 1.082 35 I HN 0.266 nan 8.210 nan 0.000 0.432 36 L N -0.472 120.760 121.223 0.014 0.000 2.127 36 L HA -0.074 4.266 4.340 0.000 0.000 0.203 36 L C 2.417 179.297 176.870 0.017 0.000 1.080 36 L CA 1.759 56.610 54.840 0.018 0.000 0.768 36 L CB -0.551 41.519 42.059 0.019 0.000 0.924 36 L HN 0.061 nan 8.230 nan 0.000 0.444 37 T N -0.287 114.276 114.554 0.014 0.000 2.746 37 T HA -0.159 4.191 4.350 0.000 0.000 0.267 37 T C 1.390 176.097 174.700 0.013 0.000 1.039 37 T CA 1.609 63.717 62.100 0.014 0.000 1.142 37 T CB -0.341 68.534 68.868 0.011 0.000 0.866 37 T HN 0.369 nan 8.240 nan 0.000 0.444 38 D N 0.663 121.069 120.400 0.011 0.000 2.178 38 D HA -0.083 4.557 4.640 0.000 0.000 0.201 38 D C 2.170 178.477 176.300 0.011 0.000 0.980 38 D CA 0.964 54.969 54.000 0.009 0.000 0.842 38 D CB -0.229 40.575 40.800 0.008 0.000 0.948 38 D HN 0.430 nan 8.370 nan 0.000 0.472 39 E N 0.734 120.942 120.200 0.013 0.000 2.216 39 E HA -0.090 4.260 4.350 0.000 0.000 0.192 39 E C 1.963 178.574 176.600 0.020 0.000 0.988 39 E CA 0.590 56.999 56.400 0.015 0.000 0.834 39 E CB 0.031 29.741 29.700 0.017 0.000 0.772 39 E HN 0.171 nan 8.360 nan 0.000 0.479 40 R N -0.318 120.195 120.500 0.022 0.000 2.073 40 R HA -0.104 4.236 4.340 0.000 0.000 0.234 40 R C 1.893 178.204 176.300 0.018 0.000 1.134 40 R CA 2.045 58.160 56.100 0.026 0.000 0.952 40 R CB -0.700 29.615 30.300 0.025 0.000 0.850 40 R HN 0.154 nan 8.270 nan 0.000 0.433 41 T N 0.888 115.450 114.554 0.013 0.000 2.607 41 T HA -0.197 4.153 4.350 0.000 0.000 0.267 41 T C 1.809 176.513 174.700 0.006 0.000 1.049 41 T CA 1.625 63.730 62.100 0.008 0.000 1.162 41 T CB -0.330 68.543 68.868 0.007 0.000 0.863 41 T HN 0.315 nan 8.240 nan 0.000 0.424 42 R N 0.686 121.190 120.500 0.007 0.000 2.112 42 R HA -0.131 4.209 4.340 0.000 0.000 0.242 42 R C 2.653 178.954 176.300 0.003 0.000 1.137 42 R CA 1.679 57.781 56.100 0.004 0.000 0.944 42 R CB -0.208 30.095 30.300 0.005 0.000 0.857 42 R HN 0.368 nan 8.270 nan 0.000 0.435 43 R N 0.149 120.653 120.500 0.008 0.000 2.159 43 R HA -0.146 4.194 4.340 0.000 0.000 0.237 43 R C 2.230 178.527 176.300 -0.005 0.000 1.131 43 R CA 1.461 57.564 56.100 0.005 0.000 0.982 43 R CB -0.052 30.260 30.300 0.020 0.000 0.868 43 R HN 0.299 nan 8.270 nan 0.000 0.453 44 K N 0.032 120.431 120.400 -0.002 0.000 2.005 44 K HA -0.017 4.303 4.320 0.000 0.000 0.206 44 K C 2.101 178.695 176.600 -0.010 0.000 1.044 44 K CA 0.933 57.216 56.287 -0.008 0.000 0.942 44 K CB -0.304 32.194 32.500 -0.003 0.000 0.727 44 K HN -0.073 nan 8.250 nan 0.000 0.439 45 V N 2.575 122.485 119.914 -0.006 0.000 2.313 45 V HA -0.284 3.836 4.120 0.000 0.000 0.253 45 V C 0.838 176.926 176.094 -0.009 0.000 1.070 45 V CA 1.978 64.275 62.300 -0.006 0.000 1.057 45 V CB -0.672 31.149 31.823 -0.003 0.000 0.653 45 V HN 0.371 nan 8.190 nan 0.000 0.450 46 N N 0.035 118.729 118.700 -0.010 0.000 2.295 46 N HA 0.146 4.886 4.740 0.000 0.000 0.221 46 N C 0.107 175.606 175.510 -0.019 0.000 1.129 46 N CA -0.037 53.005 53.050 -0.012 0.000 0.836 46 N CB -0.305 38.176 38.487 -0.010 0.000 1.040 46 N HN 0.370 nan 8.380 nan 0.000 0.494 47 N N 0.893 119.580 118.700 -0.022 0.000 2.669 47 N HA -0.196 4.544 4.740 0.000 0.000 0.266 47 N C -1.106 174.377 175.510 -0.045 0.000 1.024 47 N CA 0.737 53.767 53.050 -0.033 0.000 0.766 47 N CB -0.638 37.831 38.487 -0.030 0.000 0.898 47 N HN 0.386 nan 8.380 nan 0.000 0.548 48 L N 0.589 121.783 121.223 -0.049 0.000 2.322 48 L HA 0.475 4.815 4.340 0.000 0.000 0.269 48 L C 1.245 178.047 176.870 -0.112 0.000 1.012 48 L CA -0.840 53.960 54.840 -0.067 0.000 0.815 48 L CB 1.590 43.628 42.059 -0.036 0.000 1.295 48 L HN 0.068 nan 8.230 nan 0.000 0.438 49 R N -0.013 120.365 120.500 -0.203 0.000 2.738 49 R HA 0.168 4.509 4.340 0.000 0.000 0.275 49 R C -0.317 175.793 176.300 -0.316 0.000 1.121 49 R CA -0.488 55.370 56.100 -0.405 0.000 1.207 49 R CB 0.133 29.974 30.300 -0.764 0.000 1.141 49 R HN 0.594 nan 8.270 nan 0.000 0.571 50 H N -1.852 117.157 119.070 -0.102 0.000 2.604 50 H HA -0.174 4.383 4.556 0.000 0.000 0.321 50 H C -0.778 174.553 175.328 0.006 0.000 1.132 50 H CA 0.587 56.603 56.048 -0.052 0.000 1.129 50 H CB -1.736 28.006 29.762 -0.033 0.000 1.526 50 H HN 0.630 nan 8.280 nan 0.000 0.415 51 A N 1.406 124.263 122.820 0.062 0.000 3.157 51 A HA 0.501 4.821 4.320 0.000 0.000 0.276 51 A C 0.845 178.459 177.584 0.050 0.000 1.524 51 A CA 0.372 52.437 52.037 0.046 0.000 1.236 51 A CB 0.146 19.151 19.000 0.008 0.000 1.173 51 A HN 0.526 nan 8.150 nan 0.000 0.595 52 T N -3.152 111.447 114.554 0.075 0.000 2.900 52 T HA 0.363 4.713 4.350 0.000 0.000 0.303 52 T C 0.438 175.175 174.700 0.062 0.000 1.142 52 T CA -0.725 61.412 62.100 0.063 0.000 1.007 52 T CB 1.167 70.078 68.868 0.071 0.000 1.156 52 T HN 0.053 nan 8.240 nan 0.000 0.490 53 N N 0.984 119.711 118.700 0.045 0.000 2.142 53 N HA -0.045 4.695 4.740 0.000 0.000 0.186 53 N C 2.071 177.605 175.510 0.040 0.000 1.023 53 N CA 1.446 54.518 53.050 0.037 0.000 0.852 53 N CB -0.637 37.866 38.487 0.025 0.000 0.998 53 N HN 0.627 nan 8.380 nan 0.000 0.424 54 S N 0.753 116.478 115.700 0.042 0.000 2.365 54 S HA -0.150 4.320 4.470 0.000 0.000 0.225 54 S C 1.784 176.416 174.600 0.054 0.000 1.039 54 S CA 1.203 59.427 58.200 0.039 0.000 1.033 54 S CB -0.240 62.986 63.200 0.043 0.000 0.887 54 S HN 0.423 nan 8.310 nan 0.000 0.447 55 E N 0.514 120.770 120.200 0.093 0.000 2.152 55 E HA 0.018 4.368 4.350 0.000 0.000 0.192 55 E C 2.031 178.686 176.600 0.091 0.000 0.983 55 E CA 0.457 56.938 56.400 0.134 0.000 0.818 55 E CB -0.113 29.735 29.700 0.246 0.000 0.758 55 E HN 0.370 nan 8.360 nan 0.000 0.467 56 L N 0.422 121.694 121.223 0.081 0.000 2.017 56 L HA -0.215 4.125 4.340 0.000 0.000 0.208 56 L C 2.272 179.167 176.870 0.042 0.000 1.073 56 L CA 1.007 55.883 54.840 0.060 0.000 0.745 56 L CB -0.265 41.825 42.059 0.052 0.000 0.894 56 L HN 0.238 nan 8.230 nan 0.000 0.432 57 L N -1.426 119.820 121.223 0.038 0.000 2.056 57 L HA -0.258 4.082 4.340 0.000 0.000 0.207 57 L C 2.706 179.607 176.870 0.052 0.000 1.078 57 L CA 1.091 55.955 54.840 0.040 0.000 0.749 57 L CB -0.650 41.419 42.059 0.017 0.000 0.901 57 L HN 0.395 nan 8.230 nan 0.000 0.433 58 C N -0.057 119.252 119.300 0.016 0.000 2.425 58 C HA -0.127 4.333 4.460 0.000 0.000 0.277 58 C C 2.654 177.625 174.990 -0.031 0.000 1.280 58 C CA 0.594 59.609 59.018 -0.003 0.000 1.744 58 C CB -0.702 26.994 27.740 -0.075 0.000 1.989 58 C HN 0.511 nan 8.230 nan 0.000 0.491 59 E N 1.040 121.197 120.200 -0.071 0.000 2.031 59 E HA -0.173 4.177 4.350 0.000 0.000 0.193 59 E C 2.402 178.993 176.600 -0.014 0.000 0.994 59 E CA 1.430 57.770 56.400 -0.099 0.000 0.800 59 E CB -0.311 29.355 29.700 -0.056 0.000 0.752 59 E HN 0.647 nan 8.360 nan 0.000 0.447 60 A N 0.941 123.785 122.820 0.041 0.000 1.933 60 A HA -0.198 4.122 4.320 0.000 0.000 0.218 60 A C 1.984 179.642 177.584 0.123 0.000 1.175 60 A CA 1.190 53.285 52.037 0.097 0.000 0.628 60 A CB -0.684 18.371 19.000 0.092 0.000 0.814 60 A HN 0.339 nan 8.150 nan 0.000 0.444 61 F N 0.451 120.397 119.950 -0.006 0.000 2.084 61 F HA -0.075 4.452 4.527 0.000 0.000 0.296 61 F C 1.820 177.628 175.800 0.013 0.000 1.111 61 F CA 1.647 59.641 58.000 -0.010 0.000 1.224 61 F CB -0.382 38.588 39.000 -0.050 0.000 0.991 61 F HN 0.115 nan 8.300 nan 0.000 0.471 62 L N -0.244 120.887 121.223 -0.153 0.000 2.362 62 L HA -0.200 4.140 4.340 0.000 0.000 0.219 62 L C 2.390 179.137 176.870 -0.205 0.000 1.134 62 L CA 1.372 56.069 54.840 -0.239 0.000 0.807 62 L CB -0.851 41.135 42.059 -0.123 0.000 0.927 62 L HN 0.348 nan 8.230 nan 0.000 0.447 63 H N -0.202 118.721 119.070 -0.244 0.000 2.372 63 H HA 0.000 4.556 4.556 0.000 0.000 0.301 63 H C 2.092 177.281 175.328 -0.231 0.000 1.065 63 H CA 1.287 57.183 56.048 -0.254 0.000 1.364 63 H CB 0.139 29.785 29.762 -0.192 0.000 1.406 63 H HN 0.175 nan 8.280 nan 0.000 0.521 64 A N 0.177 122.764 122.820 -0.388 0.000 1.873 64 A HA -0.089 4.231 4.320 0.000 0.000 0.215 64 A C 2.325 179.716 177.584 -0.321 0.000 1.186 64 A CA 1.380 53.184 52.037 -0.388 0.000 0.616 64 A CB -1.224 17.665 19.000 -0.185 0.000 0.823 64 A HN 0.501 nan 8.150 nan 0.000 0.442 65 F N 1.339 120.951 119.950 -0.563 0.000 2.084 65 F HA -0.127 4.400 4.527 0.000 0.000 0.296 65 F C 2.791 178.410 175.800 -0.302 0.000 1.111 65 F CA 2.387 60.090 58.000 -0.496 0.000 1.224 65 F CB -0.426 38.087 39.000 -0.811 0.000 0.991 65 F HN 0.338 nan 8.300 nan 0.000 0.471 66 T N -3.302 111.096 114.554 -0.261 0.000 3.031 66 T HA 0.324 4.674 4.350 0.000 0.000 0.254 66 T C 1.754 176.334 174.700 -0.199 0.000 1.060 66 T CA 0.852 62.836 62.100 -0.193 0.000 1.135 66 T CB 0.030 68.901 68.868 0.005 0.000 0.896 66 T HN 0.640 nan 8.240 nan 0.000 0.472 67 G N 1.683 110.268 108.800 -0.359 0.000 2.176 67 G HA2 -0.225 3.735 3.960 0.000 0.000 0.232 67 G HA3 -0.225 3.735 3.960 0.000 0.000 0.232 67 G C -0.011 174.473 174.900 -0.695 0.000 0.986 67 G CA 0.044 44.905 45.100 -0.399 0.000 0.643 67 G HN 1.030 nan 8.290 nan 0.000 0.522 68 Q N 0.636 119.766 119.800 -1.117 0.000 2.395 68 Q HA 0.488 4.828 4.340 0.000 0.000 0.271 68 Q C -2.574 173.020 176.000 -0.676 0.000 1.026 68 Q CA -1.408 53.387 55.803 -1.680 0.000 0.900 68 Q CB 0.395 28.416 28.738 -1.195 0.000 1.266 68 Q HN 0.270 nan 8.270 nan 0.000 0.430 69 P HA 0.060 nan 4.420 nan 0.000 0.271 69 P C -0.649 176.486 177.300 -0.275 0.000 1.218 69 P CA -0.148 62.765 63.100 -0.313 0.000 0.780 69 P CB 0.506 32.086 31.700 -0.200 0.000 0.901 70 L N 4.095 125.109 121.223 -0.348 0.000 2.453 70 L HA 0.341 4.681 4.340 0.000 0.000 0.261 70 L C -1.700 175.098 176.870 -0.119 0.000 1.179 70 L CA -1.705 52.976 54.840 -0.265 0.000 0.813 70 L CB 0.029 41.880 42.059 -0.348 0.000 1.110 70 L HN 0.302 nan 8.230 nan 0.000 0.466 71 P HA 0.169 nan 4.420 nan 0.000 0.286 71 P C -1.593 175.712 177.300 0.008 0.000 1.269 71 P CA -0.625 62.487 63.100 0.020 0.000 0.787 71 P CB 1.006 32.773 31.700 0.111 0.000 0.920 72 D N 1.230 121.631 120.400 0.000 0.000 2.423 72 D HA 0.071 4.711 4.640 0.000 0.000 0.255 72 D C 0.569 176.875 176.300 0.010 0.000 1.174 72 D CA -0.343 53.655 54.000 -0.004 0.000 1.008 72 D CB 0.091 40.884 40.800 -0.012 0.000 1.101 72 D HN 0.104 nan 8.370 nan 0.000 0.516 73 D N -0.390 120.012 120.400 0.003 0.000 2.182 73 D HA -0.140 4.500 4.640 0.000 0.000 0.201 73 D C 1.900 178.199 176.300 -0.001 0.000 0.986 73 D CA 1.833 55.834 54.000 0.002 0.000 0.847 73 D CB -0.483 40.315 40.800 -0.003 0.000 0.942 73 D HN 0.538 nan 8.370 nan 0.000 0.467 74 A N 0.919 123.739 122.820 -0.001 0.000 1.898 74 A HA -0.167 4.153 4.320 0.000 0.000 0.216 74 A C 1.899 179.484 177.584 0.002 0.000 1.181 74 A CA 1.438 53.474 52.037 -0.002 0.000 0.620 74 A CB -0.298 18.701 19.000 -0.002 0.000 0.819 74 A HN 0.039 nan 8.150 nan 0.000 0.442 75 D N 0.058 120.464 120.400 0.011 0.000 2.144 75 D HA -0.085 4.555 4.640 0.000 0.000 0.199 75 D C 1.705 178.025 176.300 0.034 0.000 0.984 75 D CA 0.890 54.904 54.000 0.025 0.000 0.834 75 D CB -0.216 40.604 40.800 0.035 0.000 0.955 75 D HN 0.410 nan 8.370 nan 0.000 0.465 76 L N 0.308 121.550 121.223 0.031 0.000 2.633 76 L HA -0.048 4.292 4.340 0.000 0.000 0.235 76 L C 2.147 178.975 176.870 -0.070 0.000 1.163 76 L CA 0.494 55.341 54.840 0.012 0.000 0.859 76 L CB -0.001 42.073 42.059 0.025 0.000 0.973 76 L HN -0.115 nan 8.230 nan 0.000 0.451 77 R N -0.798 119.673 120.500 -0.048 0.000 2.335 77 R HA 0.119 4.459 4.340 0.000 0.000 0.210 77 R C 0.307 176.572 176.300 -0.058 0.000 0.892 77 R CA -0.126 55.936 56.100 -0.064 0.000 1.048 77 R CB 0.540 30.816 30.300 -0.040 0.000 1.067 77 R HN 0.211 nan 8.270 nan 0.000 0.524 78 K N 1.525 121.904 120.400 -0.034 0.000 2.258 78 K HA 0.057 4.377 4.320 0.000 0.000 0.264 78 K C 0.107 176.696 176.600 -0.019 0.000 1.007 78 K CA -0.095 56.185 56.287 -0.012 0.000 0.941 78 K CB 0.684 33.194 32.500 0.016 0.000 0.966 78 K HN -0.070 nan 8.250 nan 0.000 0.480 79 E N 1.582 121.784 120.200 0.002 0.000 2.369 79 E HA -0.005 4.345 4.350 0.000 0.000 0.255 79 E C 0.924 177.566 176.600 0.069 0.000 1.172 79 E CA -0.100 56.307 56.400 0.012 0.000 0.932 79 E CB 0.568 30.280 29.700 0.019 0.000 1.040 79 E HN 0.507 nan 8.360 nan 0.000 0.454 80 R N 0.591 121.146 120.500 0.092 0.000 2.193 80 R HA -0.087 4.253 4.340 0.000 0.000 0.229 80 R C 1.566 178.006 176.300 0.233 0.000 1.110 80 R CA 1.347 57.558 56.100 0.184 0.000 0.988 80 R CB -0.043 30.363 30.300 0.178 0.000 0.871 80 R HN 0.277 nan 8.270 nan 0.000 0.458 81 S N -0.252 115.536 115.700 0.147 0.000 2.474 81 S HA -0.101 4.369 4.470 0.000 0.000 0.235 81 S C 0.169 174.867 174.600 0.163 0.000 0.997 81 S CA 1.293 59.571 58.200 0.130 0.000 0.949 81 S CB 0.034 63.279 63.200 0.074 0.000 0.766 81 S HN 0.439 nan 8.310 nan 0.000 0.517 82 D N 0.084 120.580 120.400 0.161 0.000 3.220 82 D HA 0.078 4.719 4.640 0.000 0.000 0.309 82 D C 0.726 177.081 176.300 0.093 0.000 1.276 82 D CA -0.156 53.922 54.000 0.130 0.000 0.736 82 D CB 0.193 41.038 40.800 0.076 0.000 1.304 82 D HN 0.328 nan 8.370 nan 0.000 0.582 83 E N 0.467 120.738 120.200 0.118 0.000 2.230 83 E HA 0.021 4.371 4.350 0.000 0.000 0.192 83 E C 0.483 177.029 176.600 -0.089 0.000 0.987 83 E CA 0.063 56.504 56.400 0.068 0.000 0.841 83 E CB 0.192 29.995 29.700 0.172 0.000 0.783 83 E HN 0.350 nan 8.360 nan 0.000 0.481 84 I N 4.026 124.382 120.570 -0.357 0.000 2.978 84 I HA -0.029 4.141 4.170 0.000 0.000 0.293 84 I C -1.976 174.015 176.117 -0.209 0.000 1.218 84 I CA -1.285 59.663 61.300 -0.586 0.000 1.393 84 I CB -0.314 37.328 38.000 -0.596 0.000 1.394 84 I HN -0.000 nan 8.210 nan 0.000 0.541 85 P HA -0.097 nan 4.420 nan 0.000 0.266 85 P C 0.689 177.971 177.300 -0.031 0.000 1.180 85 P CA 0.176 63.259 63.100 -0.028 0.000 0.765 85 P CB 0.555 32.248 31.700 -0.011 0.000 0.806 86 E N 2.399 122.593 120.200 -0.011 0.000 2.038 86 E HA -0.215 4.135 4.350 0.000 0.000 0.195 86 E C 2.096 178.703 176.600 0.011 0.000 1.000 86 E CA 2.088 58.487 56.400 -0.001 0.000 0.803 86 E CB -1.010 28.691 29.700 0.002 0.000 0.750 86 E HN 0.495 nan 8.360 nan 0.000 0.448 87 A N 1.301 124.125 122.820 0.007 0.000 1.917 87 A HA -0.223 4.097 4.320 0.000 0.000 0.219 87 A C 2.413 180.037 177.584 0.067 0.000 1.182 87 A CA 2.683 54.733 52.037 0.020 0.000 0.633 87 A CB -0.727 18.269 19.000 -0.007 0.000 0.819 87 A HN 0.296 nan 8.150 nan 0.000 0.448 88 A N -0.631 122.227 122.820 0.064 0.000 1.902 88 A HA -0.147 4.173 4.320 0.000 0.000 0.217 88 A C 2.116 179.822 177.584 0.203 0.000 1.181 88 A CA 1.823 53.985 52.037 0.208 0.000 0.623 88 A CB -0.414 18.658 19.000 0.121 0.000 0.818 88 A HN 0.545 nan 8.150 nan 0.000 0.443 89 K N -0.766 119.672 120.400 0.064 0.000 2.097 89 K HA -0.173 4.147 4.320 0.000 0.000 0.206 89 K C 2.102 178.721 176.600 0.033 0.000 1.049 89 K CA 1.530 57.833 56.287 0.027 0.000 0.933 89 K CB -0.044 32.459 32.500 0.005 0.000 0.717 89 K HN 0.544 nan 8.250 nan 0.000 0.442 90 E N 1.274 121.501 120.200 0.046 0.000 2.015 90 E HA -0.109 4.241 4.350 0.000 0.000 0.191 90 E C 1.719 178.342 176.600 0.038 0.000 0.991 90 E CA 1.188 57.609 56.400 0.035 0.000 0.802 90 E CB -0.098 29.623 29.700 0.035 0.000 0.759 90 E HN 0.184 nan 8.360 nan 0.000 0.447 91 I N 0.214 120.836 120.570 0.087 0.000 2.264 91 I HA -0.309 3.861 4.170 0.000 0.000 0.248 91 I C 2.529 178.628 176.117 -0.029 0.000 1.111 91 I CA 1.125 62.476 61.300 0.085 0.000 1.382 91 I CB -0.335 37.821 38.000 0.260 0.000 1.060 91 I HN 0.271 nan 8.210 nan 0.000 0.418 92 M N -0.021 119.550 119.600 -0.048 0.000 2.080 92 M HA -0.234 4.246 4.480 0.000 0.000 0.260 92 M C 2.551 178.770 176.300 -0.136 0.000 1.068 92 M CA 1.956 57.137 55.300 -0.199 0.000 1.109 92 M CB -0.440 32.064 32.600 -0.161 0.000 1.342 92 M HN 0.154 nan 8.290 nan 0.000 0.405 93 R N 0.329 120.793 120.500 -0.061 0.000 2.082 93 R HA -0.158 4.182 4.340 0.000 0.000 0.234 93 R C 1.768 178.041 176.300 -0.046 0.000 1.136 93 R CA 1.668 57.744 56.100 -0.039 0.000 0.935 93 R CB -0.687 29.605 30.300 -0.012 0.000 0.842 93 R HN 0.502 nan 8.270 nan 0.000 0.430 94 E N 0.218 120.396 120.200 -0.037 0.000 2.492 94 E HA -0.160 4.190 4.350 0.000 0.000 0.204 94 E C 1.114 177.680 176.600 -0.056 0.000 1.073 94 E CA 0.722 57.102 56.400 -0.034 0.000 0.887 94 E CB -0.002 29.687 29.700 -0.018 0.000 0.813 94 E HN 0.379 nan 8.360 nan 0.000 0.562 95 M N -0.839 118.706 119.600 -0.091 0.000 2.496 95 M HA 0.196 4.676 4.480 0.000 0.000 0.330 95 M C 0.731 176.964 176.300 -0.112 0.000 1.133 95 M CA 0.101 55.330 55.300 -0.119 0.000 0.964 95 M CB 1.349 33.832 32.600 -0.195 0.000 1.401 95 M HN 0.224 nan 8.290 nan 0.000 0.520 96 G N 1.992 110.745 108.800 -0.078 0.000 2.148 96 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 96 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 96 G C -0.067 174.800 174.900 -0.055 0.000 0.981 96 G CA -0.061 45.006 45.100 -0.055 0.000 0.670 96 G HN 0.504 nan 8.290 nan 0.000 0.528 97 I N 0.472 120.986 120.570 -0.092 0.000 2.354 97 I HA 0.259 4.429 4.170 0.000 0.000 0.292 97 I C 0.351 176.450 176.117 -0.030 0.000 0.989 97 I CA -0.692 60.555 61.300 -0.089 0.000 1.188 97 I CB 1.762 39.603 38.000 -0.266 0.000 1.342 97 I HN 0.162 nan 8.210 nan 0.000 0.457 98 N N 8.287 127.019 118.700 0.053 0.000 2.439 98 N HA 0.207 4.947 4.740 0.000 0.000 0.243 98 N C -1.614 173.975 175.510 0.132 0.000 1.088 98 N CA -1.661 51.435 53.050 0.076 0.000 0.940 98 N CB 1.160 39.699 38.487 0.086 0.000 1.180 98 N HN 0.358 nan 8.380 nan 0.000 0.505 99 P HA -0.203 nan 4.420 nan 0.000 0.216 99 P C 0.321 177.735 177.300 0.191 0.000 1.150 99 P CA 1.436 64.613 63.100 0.129 0.000 0.843 99 P CB 0.243 31.974 31.700 0.052 0.000 0.787 100 E N -1.297 118.982 120.200 0.131 0.000 2.418 100 E HA -0.045 4.305 4.350 0.000 0.000 0.197 100 E C 1.624 178.292 176.600 0.114 0.000 1.026 100 E CA 0.884 57.354 56.400 0.116 0.000 0.862 100 E CB -0.804 28.941 29.700 0.074 0.000 0.799 100 E HN 0.250 nan 8.360 nan 0.000 0.518 101 T N -0.328 114.313 114.554 0.145 0.000 3.000 101 T HA -0.010 4.341 4.350 0.000 0.000 0.248 101 T C 0.041 174.838 174.700 0.162 0.000 1.034 101 T CA -0.430 61.742 62.100 0.121 0.000 1.060 101 T CB 0.061 68.993 68.868 0.106 0.000 0.983 101 T HN 0.272 nan 8.240 nan 0.000 0.482 102 W N 3.559 124.899 121.300 0.066 0.000 2.257 102 W HA 0.126 4.786 4.660 0.000 0.000 0.337 102 W C -0.679 175.907 176.519 0.112 0.000 1.321 102 W CA 0.073 57.483 57.345 0.108 0.000 1.267 102 W CB 0.461 30.018 29.460 0.163 0.000 1.187 102 W HN 0.108 nan 8.180 nan 0.000 0.565 103 E N 6.268 126.036 120.200 -0.720 0.000 2.174 103 E HA 0.148 4.498 4.350 0.000 0.000 0.282 103 E C -0.739 175.552 176.600 -0.514 0.000 0.992 103 E CA -0.272 55.783 56.400 -0.576 0.000 0.803 103 E CB 1.331 30.748 29.700 -0.472 0.000 1.090 103 E HN 0.432 nan 8.360 nan 0.000 0.396 104 Y N 0.000 120.254 120.300 -0.076 0.000 2.660 104 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 104 Y CA 0.000 58.194 58.100 0.157 0.000 1.940 104 Y CB 0.000 38.800 38.460 0.567 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758