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 3hpl_1_C DATA FIRST_RESID 27 DATA SEQUENCE RAAGAATVLL VIVLLAGSYL AVLAERGAPG AQLITYPRAL WWSVHTATTV DATA SEQUENCE GYGDLYPVTL WGRCVAVVVM VAGITSAGLV TAALATWFVG REQE 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 27 R HA 0.000 nan 4.340 nan 0.000 0.208 27 R C 0.000 176.273 176.300 -0.046 0.000 0.893 27 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 27 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 28 A N 0.937 123.735 122.820 -0.037 0.000 2.172 28 A HA 0.199 4.519 4.320 -0.000 0.000 0.216 28 A C 1.978 179.543 177.584 -0.032 0.000 1.154 28 A CA 1.401 53.420 52.037 -0.030 0.000 0.701 28 A CB -0.301 18.685 19.000 -0.023 0.000 0.789 28 A HN 0.466 nan 8.150 nan 0.000 0.465 29 A N -0.411 122.384 122.820 -0.040 0.000 1.930 29 A HA 0.253 4.573 4.320 -0.000 0.000 0.215 29 A C 2.305 179.864 177.584 -0.042 0.000 1.176 29 A CA 1.505 53.517 52.037 -0.041 0.000 0.632 29 A CB -1.109 17.859 19.000 -0.052 0.000 0.819 29 A HN 0.596 nan 8.150 nan 0.000 0.445 30 G N -0.071 108.700 108.800 -0.048 0.000 2.453 30 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.215 30 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.215 30 G C 1.813 176.692 174.900 -0.034 0.000 1.201 30 G CA 1.614 46.687 45.100 -0.045 0.000 0.784 30 G HN 0.794 nan 8.290 nan 0.000 0.545 31 A N 1.364 124.165 122.820 -0.031 0.000 1.903 31 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 31 A C 2.853 180.424 177.584 -0.021 0.000 1.191 31 A CA 2.902 54.925 52.037 -0.024 0.000 0.638 31 A CB -1.049 17.938 19.000 -0.022 0.000 0.823 31 A HN 1.046 nan 8.150 nan 0.000 0.451 32 A N -1.263 121.543 122.820 -0.023 0.000 1.917 32 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 32 A C 2.317 179.888 177.584 -0.020 0.000 1.182 32 A CA 2.530 54.554 52.037 -0.021 0.000 0.633 32 A CB -1.380 17.606 19.000 -0.023 0.000 0.819 32 A HN 0.492 nan 8.150 nan 0.000 0.448 33 T N -0.374 114.167 114.554 -0.023 0.000 2.746 33 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 33 T C 1.893 176.582 174.700 -0.017 0.000 1.039 33 T CA 1.478 63.565 62.100 -0.021 0.000 1.142 33 T CB -0.516 68.338 68.868 -0.023 0.000 0.866 33 T HN 0.190 nan 8.240 nan 0.000 0.444 34 V N 1.736 121.640 119.914 -0.017 0.000 2.214 34 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 34 V C 2.457 178.544 176.094 -0.012 0.000 1.047 34 V CA 1.474 63.765 62.300 -0.015 0.000 0.998 34 V CB -0.924 30.890 31.823 -0.016 0.000 0.633 34 V HN 0.282 nan 8.190 nan 0.000 0.446 35 L N -0.510 120.706 121.223 -0.012 0.000 2.034 35 L HA -0.240 4.100 4.340 -0.000 0.000 0.217 35 L C 2.285 179.152 176.870 -0.006 0.000 1.077 35 L CA 2.158 56.993 54.840 -0.008 0.000 0.769 35 L CB -1.073 40.981 42.059 -0.008 0.000 0.890 35 L HN 0.388 nan 8.230 nan 0.000 0.435 36 L N -1.139 120.078 121.223 -0.010 0.000 1.970 36 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 36 L C 2.451 179.316 176.870 -0.008 0.000 1.071 36 L CA 1.968 56.800 54.840 -0.013 0.000 0.751 36 L CB -0.813 41.235 42.059 -0.020 0.000 0.889 36 L HN 0.116 nan 8.230 nan 0.000 0.432 37 V N 0.140 120.050 119.914 -0.007 0.000 2.453 37 V HA -0.335 3.785 4.120 -0.000 0.000 0.252 37 V C 2.438 178.535 176.094 0.005 0.000 1.068 37 V CA 2.239 64.539 62.300 -0.000 0.000 1.070 37 V CB -0.812 31.010 31.823 -0.001 0.000 0.664 37 V HN 0.509 nan 8.190 nan 0.000 0.461 38 I N -0.592 119.979 120.570 0.002 0.000 2.333 38 I HA -0.118 4.052 4.170 -0.000 0.000 0.246 38 I C 2.283 178.412 176.117 0.019 0.000 1.106 38 I CA 0.854 62.157 61.300 0.004 0.000 1.411 38 I CB -0.473 37.526 38.000 -0.001 0.000 1.082 38 I HN 0.122 nan 8.210 nan 0.000 0.420 39 V N 1.196 121.122 119.914 0.019 0.000 2.427 39 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 39 V C 2.401 178.520 176.094 0.043 0.000 1.051 39 V CA 1.468 63.787 62.300 0.032 0.000 1.048 39 V CB -0.519 31.315 31.823 0.018 0.000 0.666 39 V HN 0.391 nan 8.190 nan 0.000 0.456 40 L N -0.903 120.334 121.223 0.025 0.000 2.191 40 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 40 L C 2.235 179.150 176.870 0.074 0.000 1.103 40 L CA 1.358 56.215 54.840 0.029 0.000 0.769 40 L CB -0.290 41.775 42.059 0.010 0.000 0.908 40 L HN 0.343 nan 8.230 nan 0.000 0.438 41 L N -1.269 119.995 121.223 0.068 0.000 2.130 41 L HA 0.018 4.358 4.340 -0.000 0.000 0.200 41 L C 2.817 179.761 176.870 0.123 0.000 1.075 41 L CA 0.782 55.672 54.840 0.083 0.000 0.768 41 L CB -0.633 41.445 42.059 0.031 0.000 0.933 41 L HN 0.117 nan 8.230 nan 0.000 0.451 42 A N 0.609 123.487 122.820 0.096 0.000 1.940 42 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 42 A C 2.313 180.033 177.584 0.226 0.000 1.176 42 A CA 1.897 54.015 52.037 0.134 0.000 0.631 42 A CB -1.279 17.774 19.000 0.089 0.000 0.814 42 A HN 0.462 nan 8.150 nan 0.000 0.446 43 G N -0.672 108.248 108.800 0.200 0.000 2.453 43 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 43 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 43 G C 1.829 176.936 174.900 0.344 0.000 1.201 43 G CA 1.290 46.547 45.100 0.262 0.000 0.784 43 G HN 0.483 nan 8.290 nan 0.000 0.545 44 S N -0.115 115.783 115.700 0.331 0.000 2.380 44 S HA -0.220 4.250 4.470 -0.000 0.000 0.229 44 S C 1.916 176.745 174.600 0.382 0.000 1.043 44 S CA 1.634 60.054 58.200 0.366 0.000 1.038 44 S CB -0.471 62.920 63.200 0.318 0.000 0.872 44 S HN 0.487 nan 8.310 nan 0.000 0.456 45 Y N 2.160 122.597 120.300 0.229 0.000 2.062 45 Y HA -0.136 4.414 4.550 -0.000 0.000 0.272 45 Y C 2.121 178.145 175.900 0.207 0.000 1.117 45 Y CA 1.419 59.663 58.100 0.241 0.000 1.095 45 Y CB -0.890 37.636 38.460 0.109 0.000 0.985 45 Y HN 0.103 nan 8.280 nan 0.000 0.479 46 L N -0.046 121.311 121.223 0.223 0.000 2.034 46 L HA -0.388 3.952 4.340 -0.000 0.000 0.217 46 L C 2.722 179.605 176.870 0.021 0.000 1.077 46 L CA 1.539 56.421 54.840 0.071 0.000 0.769 46 L CB -1.310 40.849 42.059 0.165 0.000 0.890 46 L HN 0.455 nan 8.230 nan 0.000 0.435 47 A N -0.459 122.415 122.820 0.091 0.000 1.903 47 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 47 A C 2.306 179.817 177.584 -0.120 0.000 1.191 47 A CA 2.388 54.414 52.037 -0.019 0.000 0.638 47 A CB -0.932 18.055 19.000 -0.022 0.000 0.823 47 A HN 0.253 nan 8.150 nan 0.000 0.451 48 V N -0.694 119.153 119.914 -0.111 0.000 2.453 48 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 48 V C 2.409 178.377 176.094 -0.209 0.000 1.048 48 V CA 1.620 63.793 62.300 -0.211 0.000 1.049 48 V CB -0.522 31.089 31.823 -0.354 0.000 0.672 48 V HN 0.561 nan 8.190 nan 0.000 0.457 49 L N 0.864 121.957 121.223 -0.218 0.000 2.083 49 L HA -0.034 4.306 4.340 -0.000 0.000 0.209 49 L C 2.365 179.159 176.870 -0.126 0.000 1.083 49 L CA 2.373 57.081 54.840 -0.220 0.000 0.752 49 L CB -0.988 40.875 42.059 -0.327 0.000 0.899 49 L HN 0.242 nan 8.230 nan 0.000 0.433 50 A N -1.297 121.474 122.820 -0.081 0.000 1.898 50 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 50 A C 2.098 179.665 177.584 -0.029 0.000 1.183 50 A CA 1.029 53.060 52.037 -0.009 0.000 0.622 50 A CB -0.373 18.672 19.000 0.075 0.000 0.824 50 A HN 0.438 nan 8.150 nan 0.000 0.444 51 E N 0.586 120.736 120.200 -0.085 0.000 2.106 51 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 51 E C 0.577 177.118 176.600 -0.098 0.000 0.984 51 E CA 0.276 56.612 56.400 -0.106 0.000 0.806 51 E CB -0.280 29.316 29.700 -0.175 0.000 0.750 51 E HN 0.449 nan 8.360 nan 0.000 0.458 52 R N -0.159 120.274 120.500 -0.111 0.000 2.756 52 R HA 0.096 4.436 4.340 -0.000 0.000 0.264 52 R C 1.273 177.535 176.300 -0.064 0.000 1.026 52 R CA 1.018 57.059 56.100 -0.098 0.000 1.121 52 R CB 0.157 30.392 30.300 -0.109 0.000 0.999 52 R HN 0.372 nan 8.270 nan 0.000 0.449 53 G N 0.153 108.922 108.800 -0.053 0.000 2.336 53 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.233 53 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.233 53 G C 0.071 174.956 174.900 -0.026 0.000 1.053 53 G CA 0.066 45.146 45.100 -0.034 0.000 0.625 53 G HN 0.865 nan 8.290 nan 0.000 0.511 54 A N 1.945 124.747 122.820 -0.031 0.000 2.316 54 A HA 0.704 5.024 4.320 -0.000 0.000 0.311 54 A C -1.757 175.808 177.584 -0.031 0.000 1.339 54 A CA -0.938 51.085 52.037 -0.023 0.000 0.960 54 A CB 0.242 19.230 19.000 -0.020 0.000 1.152 54 A HN 0.210 nan 8.150 nan 0.000 0.547 55 P HA 0.191 nan 4.420 nan 0.000 0.263 55 P C 1.215 178.500 177.300 -0.026 0.000 1.175 55 P CA 1.982 65.067 63.100 -0.024 0.000 0.761 55 P CB 0.623 32.314 31.700 -0.015 0.000 0.794 56 G N 1.764 110.544 108.800 -0.034 0.000 2.225 56 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 56 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 56 G C 0.482 175.342 174.900 -0.066 0.000 0.988 56 G CA 0.008 45.086 45.100 -0.037 0.000 0.625 56 G HN 0.872 nan 8.290 nan 0.000 0.527 57 A N -0.002 122.772 122.820 -0.076 0.000 2.477 57 A HA 0.602 4.922 4.320 -0.000 0.000 0.246 57 A C 1.077 178.574 177.584 -0.145 0.000 1.078 57 A CA 1.260 53.226 52.037 -0.118 0.000 0.770 57 A CB 0.252 19.186 19.000 -0.110 0.000 1.011 57 A HN 0.542 nan 8.150 nan 0.000 0.494 58 Q N 1.033 120.712 119.800 -0.201 0.000 2.246 58 Q HA 0.142 4.482 4.340 -0.000 0.000 0.222 58 Q C -0.138 175.744 176.000 -0.196 0.000 0.851 58 Q CA -0.172 55.520 55.803 -0.185 0.000 0.945 58 Q CB 0.317 28.932 28.738 -0.205 0.000 1.122 58 Q HN 0.615 nan 8.270 nan 0.000 0.508 59 L N 2.511 123.581 121.223 -0.254 0.000 2.727 59 L HA 0.148 4.488 4.340 -0.000 0.000 0.237 59 L C 0.672 177.398 176.870 -0.240 0.000 1.370 59 L CA 0.454 55.120 54.840 -0.290 0.000 1.248 59 L CB -0.192 41.581 42.059 -0.476 0.000 1.556 59 L HN 0.218 nan 8.230 nan 0.000 0.420 60 I N -2.679 117.772 120.570 -0.199 0.000 4.081 60 I HA 0.311 4.481 4.170 -0.000 0.000 0.333 60 I C 0.116 176.069 176.117 -0.274 0.000 1.413 60 I CA -0.086 61.082 61.300 -0.221 0.000 1.110 60 I CB 0.155 38.049 38.000 -0.176 0.000 1.082 60 I HN 0.320 nan 8.210 nan 0.000 0.402 61 T N -3.380 111.035 114.554 -0.232 0.000 2.848 61 T HA 0.429 4.779 4.350 -0.000 0.000 0.285 61 T C 0.512 175.104 174.700 -0.180 0.000 0.995 61 T CA -0.498 61.451 62.100 -0.252 0.000 0.970 61 T CB 1.430 70.235 68.868 -0.105 0.000 0.976 61 T HN 0.215 nan 8.240 nan 0.000 0.441 62 Y N 2.066 122.394 120.300 0.046 0.000 2.096 62 Y HA -0.157 4.393 4.550 -0.000 0.000 0.278 62 Y C -0.664 175.298 175.900 0.104 0.000 1.192 62 Y CA 1.932 60.082 58.100 0.084 0.000 1.143 62 Y CB -1.876 36.640 38.460 0.094 0.000 0.963 62 Y HN 0.546 nan 8.280 nan 0.000 0.505 63 P HA -0.209 nan 4.420 nan 0.000 0.205 63 P C 1.137 178.555 177.300 0.195 0.000 1.193 63 P CA 2.373 65.581 63.100 0.179 0.000 0.929 63 P CB -0.183 31.589 31.700 0.120 0.000 0.772 64 R N 0.099 120.697 120.500 0.163 0.000 2.170 64 R HA -0.128 4.212 4.340 -0.000 0.000 0.242 64 R C 2.081 178.559 176.300 0.297 0.000 1.145 64 R CA 1.666 57.906 56.100 0.233 0.000 0.984 64 R CB -1.671 28.724 30.300 0.158 0.000 0.869 64 R HN 0.068 nan 8.270 nan 0.000 0.455 65 A N 2.248 125.202 122.820 0.224 0.000 1.873 65 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 65 A C 2.225 180.048 177.584 0.399 0.000 1.193 65 A CA 1.621 53.821 52.037 0.271 0.000 0.629 65 A CB -0.654 18.470 19.000 0.207 0.000 0.826 65 A HN 0.351 nan 8.150 nan 0.000 0.447 66 L N -0.691 120.718 121.223 0.311 0.000 2.079 66 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 66 L C 2.318 179.321 176.870 0.221 0.000 1.081 66 L CA 2.321 57.312 54.840 0.252 0.000 0.752 66 L CB -0.587 41.599 42.059 0.212 0.000 0.896 66 L HN 0.729 nan 8.230 nan 0.000 0.433 67 W N -0.935 120.410 121.300 0.076 0.000 2.381 67 W HA -0.281 4.379 4.660 -0.000 0.000 0.301 67 W C 2.188 178.629 176.519 -0.130 0.000 1.205 67 W CA 1.234 58.558 57.345 -0.035 0.000 1.285 67 W CB -0.820 28.613 29.460 -0.046 0.000 1.133 67 W HN 0.459 nan 8.180 nan 0.000 0.521 68 W N 2.954 124.105 121.300 -0.249 0.000 2.317 68 W HA -0.315 4.345 4.660 -0.000 0.000 0.318 68 W C 2.922 179.380 176.519 -0.101 0.000 1.227 68 W CA 3.906 61.099 57.345 -0.253 0.000 1.269 68 W CB -0.863 28.610 29.460 0.021 0.000 1.155 68 W HN -0.041 nan 8.180 nan 0.000 0.484 69 S N -0.054 115.460 115.700 -0.311 0.000 2.370 69 S HA -0.241 4.229 4.470 -0.000 0.000 0.226 69 S C 1.847 176.185 174.600 -0.436 0.000 1.033 69 S CA 1.762 59.610 58.200 -0.587 0.000 1.011 69 S CB -1.274 61.855 63.200 -0.119 0.000 0.852 69 S HN 0.181 nan 8.310 nan 0.000 0.457 70 V N 3.818 123.548 119.914 -0.306 0.000 2.255 70 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 70 V C 2.700 178.594 176.094 -0.333 0.000 1.051 70 V CA 2.251 64.396 62.300 -0.259 0.000 1.018 70 V CB -1.290 30.436 31.823 -0.161 0.000 0.641 70 V HN 0.917 nan 8.190 nan 0.000 0.445 71 H N -1.678 116.982 119.070 -0.683 0.000 2.547 71 H HA -0.022 4.534 4.556 -0.000 0.000 0.272 71 H C 1.970 176.968 175.328 -0.549 0.000 0.989 71 H CA 1.071 56.715 56.048 -0.673 0.000 1.214 71 H CB -0.168 29.043 29.762 -0.919 0.000 1.389 71 H HN 0.350 nan 8.280 nan 0.000 0.577 72 T N 0.324 114.630 114.554 -0.412 0.000 3.014 72 T HA 0.127 4.477 4.350 -0.000 0.000 0.263 72 T C 2.301 176.793 174.700 -0.347 0.000 1.078 72 T CA 0.692 62.502 62.100 -0.483 0.000 1.135 72 T CB 0.001 68.402 68.868 -0.779 0.000 0.895 72 T HN 0.599 nan 8.240 nan 0.000 0.480 73 A N 1.970 124.603 122.820 -0.312 0.000 1.898 73 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 73 A C 2.490 179.972 177.584 -0.169 0.000 1.183 73 A CA 1.744 53.656 52.037 -0.208 0.000 0.622 73 A CB -1.098 17.797 19.000 -0.175 0.000 0.824 73 A HN 0.551 nan 8.150 nan 0.000 0.444 74 T N -1.790 112.655 114.554 -0.181 0.000 3.155 74 T HA 0.034 4.384 4.350 -0.000 0.000 0.264 74 T C 0.988 175.588 174.700 -0.167 0.000 1.160 74 T CA 1.522 63.533 62.100 -0.148 0.000 1.075 74 T CB -1.419 67.362 68.868 -0.144 0.000 0.921 74 T HN 1.500 nan 8.240 nan 0.000 0.533 75 T N -1.612 112.821 114.554 -0.201 0.000 4.040 75 T HA -0.214 4.136 4.350 -0.000 0.000 0.341 75 T C 0.840 175.399 174.700 -0.235 0.000 0.758 75 T CA 0.618 62.598 62.100 -0.200 0.000 1.893 75 T CB -2.767 66.019 68.868 -0.136 0.000 1.886 75 T HN 0.396 nan 8.240 nan 0.000 0.833 76 V N 0.438 120.156 119.914 -0.326 0.000 2.825 76 V HA 0.363 4.483 4.120 -0.000 0.000 0.246 76 V C 2.387 178.147 176.094 -0.556 0.000 1.068 76 V CA 0.718 62.771 62.300 -0.412 0.000 1.088 76 V CB -0.742 30.781 31.823 -0.499 0.000 0.733 76 V HN 1.381 nan 8.190 nan 0.000 0.468 77 G N 0.378 108.757 108.800 -0.702 0.000 2.072 77 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.242 77 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.242 77 G C 0.310 174.902 174.900 -0.513 0.000 0.694 77 G CA 0.954 45.555 45.100 -0.832 0.000 1.084 77 G HN 0.591 nan 8.290 nan 0.000 0.350 78 Y N 0.142 120.205 120.300 -0.395 0.000 2.315 78 Y HA 0.079 4.629 4.550 -0.000 0.000 0.288 78 Y C 2.558 178.496 175.900 0.064 0.000 1.154 78 Y CA 1.087 59.178 58.100 -0.015 0.000 1.229 78 Y CB 0.119 38.708 38.460 0.215 0.000 0.980 78 Y HN 1.057 nan 8.280 nan 0.000 0.540 79 G N 0.199 109.147 108.800 0.247 0.000 2.141 79 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.231 79 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.231 79 G C 0.536 175.693 174.900 0.429 0.000 0.984 79 G CA 0.446 45.749 45.100 0.338 0.000 0.660 79 G HN 0.508 nan 8.290 nan 0.000 0.525 80 D N -0.148 120.529 120.400 0.462 0.000 2.348 80 D HA 0.181 4.821 4.640 -0.000 0.000 0.216 80 D C 0.988 177.460 176.300 0.287 0.000 0.970 80 D CA 0.685 54.903 54.000 0.363 0.000 0.889 80 D CB 0.306 41.351 40.800 0.409 0.000 0.912 80 D HN 0.532 nan 8.370 nan 0.000 0.524 81 L N -0.038 121.411 121.223 0.376 0.000 2.565 81 L HA 0.406 4.746 4.340 -0.000 0.000 0.261 81 L C -1.760 175.291 176.870 0.300 0.000 0.932 81 L CA -1.328 53.620 54.840 0.181 0.000 0.878 81 L CB 2.036 44.260 42.059 0.274 0.000 1.333 81 L HN 0.025 nan 8.230 nan 0.000 0.409 82 Y N 2.125 122.454 120.300 0.049 0.000 2.519 82 Y HA 0.750 5.300 4.550 -0.000 0.000 0.336 82 Y C -2.986 172.826 175.900 -0.146 0.000 1.089 82 Y CA -2.648 55.477 58.100 0.042 0.000 1.025 82 Y CB 0.805 39.337 38.460 0.119 0.000 1.318 82 Y HN 0.256 nan 8.280 nan 0.000 0.452 83 P HA 0.165 nan 4.420 nan 0.000 0.272 83 P C 0.359 177.717 177.300 0.096 0.000 1.223 83 P CA -0.159 62.895 63.100 -0.078 0.000 0.784 83 P CB 2.375 34.027 31.700 -0.079 0.000 0.923 84 V N -1.596 118.333 119.914 0.026 0.000 3.485 84 V HA 0.148 4.268 4.120 -0.000 0.000 0.280 84 V C 0.889 176.995 176.094 0.020 0.000 1.495 84 V CA 0.692 63.028 62.300 0.060 0.000 1.018 84 V CB -0.384 31.473 31.823 0.056 0.000 0.818 84 V HN 0.655 nan 8.190 nan 0.000 0.436 85 T N -1.767 112.789 114.554 0.002 0.000 2.897 85 T HA 0.539 4.889 4.350 -0.000 0.000 0.278 85 T C 0.857 175.552 174.700 -0.008 0.000 0.981 85 T CA 0.239 62.343 62.100 0.008 0.000 0.973 85 T CB 2.060 70.945 68.868 0.029 0.000 1.092 85 T HN 0.173 nan 8.240 nan 0.000 0.543 86 L N -0.733 120.465 121.223 -0.042 0.000 2.068 86 L HA 0.314 4.654 4.340 -0.000 0.000 0.204 86 L C 2.111 178.851 176.870 -0.215 0.000 1.076 86 L CA 1.167 55.907 54.840 -0.167 0.000 0.753 86 L CB -1.184 40.706 42.059 -0.282 0.000 0.910 86 L HN 0.826 nan 8.230 nan 0.000 0.439 87 W N -0.118 121.187 121.300 0.008 0.000 2.467 87 W HA 0.099 4.759 4.660 -0.000 0.000 0.275 87 W C 2.372 178.903 176.519 0.021 0.000 1.239 87 W CA 0.831 58.186 57.345 0.016 0.000 1.266 87 W CB -0.501 28.964 29.460 0.008 0.000 1.112 87 W HN 0.300 nan 8.180 nan 0.000 0.576 88 G N 0.535 109.440 108.800 0.174 0.000 2.404 88 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 88 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 88 G C 1.529 176.493 174.900 0.105 0.000 1.174 88 G CA 0.673 45.822 45.100 0.082 0.000 0.780 88 G HN 0.171 nan 8.290 nan 0.000 0.537 89 R N -0.736 119.808 120.500 0.073 0.000 2.115 89 R HA -0.009 4.331 4.340 -0.000 0.000 0.230 89 R C 2.633 178.991 176.300 0.096 0.000 1.111 89 R CA 1.003 57.156 56.100 0.088 0.000 0.976 89 R CB -0.576 29.739 30.300 0.026 0.000 0.870 89 R HN 0.368 nan 8.270 nan 0.000 0.445 90 C N -0.093 119.244 119.300 0.062 0.000 2.453 90 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 90 C C 2.690 177.786 174.990 0.176 0.000 1.262 90 C CA 0.460 59.523 59.018 0.075 0.000 1.718 90 C CB -0.583 27.176 27.740 0.032 0.000 2.031 90 C HN 0.289 nan 8.230 nan 0.000 0.480 91 V N 1.419 121.481 119.914 0.247 0.000 2.282 91 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 91 V C 2.672 178.936 176.094 0.284 0.000 1.057 91 V CA 2.324 64.786 62.300 0.270 0.000 1.032 91 V CB -1.337 30.664 31.823 0.297 0.000 0.645 91 V HN 0.624 nan 8.190 nan 0.000 0.447 92 A N 0.062 123.103 122.820 0.368 0.000 1.852 92 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 92 A C 2.369 180.043 177.584 0.149 0.000 1.215 92 A CA 2.849 55.116 52.037 0.383 0.000 0.641 92 A CB -1.129 18.127 19.000 0.427 0.000 0.838 92 A HN 0.348 nan 8.150 nan 0.000 0.450 93 V N -0.493 119.490 119.914 0.114 0.000 2.250 93 V HA -0.332 3.788 4.120 -0.000 0.000 0.253 93 V C 2.514 178.632 176.094 0.040 0.000 1.065 93 V CA 2.324 64.657 62.300 0.054 0.000 1.039 93 V CB -1.275 30.572 31.823 0.040 0.000 0.647 93 V HN 0.382 nan 8.190 nan 0.000 0.446 94 V N -0.435 119.519 119.914 0.067 0.000 2.255 94 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 94 V C 2.435 178.542 176.094 0.023 0.000 1.051 94 V CA 2.247 64.580 62.300 0.055 0.000 1.018 94 V CB -0.436 31.440 31.823 0.088 0.000 0.641 94 V HN 0.426 nan 8.190 nan 0.000 0.445 95 V N -0.557 119.367 119.914 0.018 0.000 2.287 95 V HA -0.380 3.740 4.120 -0.000 0.000 0.248 95 V C 2.364 178.404 176.094 -0.089 0.000 1.053 95 V CA 2.572 64.842 62.300 -0.051 0.000 1.027 95 V CB -0.638 31.108 31.823 -0.129 0.000 0.646 95 V HN 0.475 nan 8.190 nan 0.000 0.447 96 M N -0.483 119.066 119.600 -0.085 0.000 2.073 96 M HA -0.198 4.282 4.480 -0.000 0.000 0.258 96 M C 2.192 178.454 176.300 -0.063 0.000 1.070 96 M CA 1.924 57.169 55.300 -0.091 0.000 1.103 96 M CB -0.687 31.874 32.600 -0.064 0.000 1.321 96 M HN 0.260 nan 8.290 nan 0.000 0.405 97 V N 0.293 120.185 119.914 -0.036 0.000 2.490 97 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 97 V C 2.606 178.684 176.094 -0.027 0.000 1.061 97 V CA 1.807 64.092 62.300 -0.026 0.000 1.064 97 V CB -1.382 30.435 31.823 -0.010 0.000 0.670 97 V HN 0.530 nan 8.190 nan 0.000 0.461 98 A N 0.669 123.472 122.820 -0.028 0.000 1.930 98 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 98 A C 2.394 179.955 177.584 -0.040 0.000 1.175 98 A CA 1.815 53.836 52.037 -0.027 0.000 0.627 98 A CB -1.044 17.942 19.000 -0.022 0.000 0.815 98 A HN 0.506 nan 8.150 nan 0.000 0.443 99 G N 0.094 108.859 108.800 -0.058 0.000 2.434 99 G HA2 0.026 3.986 3.960 -0.000 0.000 0.214 99 G HA3 0.026 3.986 3.960 -0.000 0.000 0.214 99 G C 1.579 176.447 174.900 -0.054 0.000 1.202 99 G CA 1.936 46.995 45.100 -0.067 0.000 0.788 99 G HN 0.950 nan 8.290 nan 0.000 0.539 100 I N 0.452 120.991 120.570 -0.053 0.000 2.700 100 I HA 0.028 4.198 4.170 -0.000 0.000 0.261 100 I C 2.717 178.816 176.117 -0.030 0.000 1.219 100 I CA 2.587 63.862 61.300 -0.042 0.000 1.463 100 I CB -1.362 36.614 38.000 -0.041 0.000 1.092 100 I HN 0.239 nan 8.210 nan 0.000 0.452 101 T N -0.548 113.989 114.554 -0.028 0.000 2.818 101 T HA -0.071 4.279 4.350 -0.000 0.000 0.246 101 T C 2.348 177.035 174.700 -0.021 0.000 1.036 101 T CA 1.480 63.567 62.100 -0.021 0.000 1.160 101 T CB -0.256 68.602 68.868 -0.017 0.000 0.869 101 T HN 0.658 nan 8.240 nan 0.000 0.419 102 S N 2.123 117.808 115.700 -0.024 0.000 2.381 102 S HA -0.220 4.250 4.470 -0.000 0.000 0.230 102 S C 2.498 177.085 174.600 -0.022 0.000 1.052 102 S CA 1.340 59.526 58.200 -0.023 0.000 1.068 102 S CB -0.853 62.331 63.200 -0.026 0.000 0.918 102 S HN 0.585 nan 8.310 nan 0.000 0.448 103 A N 1.731 124.536 122.820 -0.024 0.000 1.859 103 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 103 A C 2.438 180.014 177.584 -0.014 0.000 1.209 103 A CA 2.149 54.174 52.037 -0.020 0.000 0.639 103 A CB -1.703 17.282 19.000 -0.025 0.000 0.835 103 A HN 0.565 nan 8.150 nan 0.000 0.450 104 G N -0.952 107.840 108.800 -0.014 0.000 2.442 104 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 104 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 104 G C 1.591 176.485 174.900 -0.010 0.000 1.141 104 G CA 1.091 46.185 45.100 -0.010 0.000 0.763 104 G HN 0.434 nan 8.290 nan 0.000 0.554 105 L N 0.097 121.311 121.223 -0.014 0.000 2.141 105 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 105 L C 2.904 179.760 176.870 -0.022 0.000 1.094 105 L CA 0.456 55.286 54.840 -0.017 0.000 0.763 105 L CB 0.021 42.069 42.059 -0.019 0.000 0.908 105 L HN 0.108 nan 8.230 nan 0.000 0.437 106 V N -1.048 118.853 119.914 -0.022 0.000 2.453 106 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 106 V C 2.406 178.488 176.094 -0.021 0.000 1.048 106 V CA 2.146 64.430 62.300 -0.026 0.000 1.049 106 V CB -0.414 31.397 31.823 -0.020 0.000 0.672 106 V HN 0.494 nan 8.190 nan 0.000 0.457 107 T N 0.471 115.020 114.554 -0.008 0.000 2.701 107 T HA -0.127 4.223 4.350 -0.000 0.000 0.263 107 T C 2.101 176.798 174.700 -0.005 0.000 1.040 107 T CA 1.561 63.664 62.100 0.004 0.000 1.147 107 T CB -0.471 68.406 68.868 0.014 0.000 0.865 107 T HN 0.544 nan 8.240 nan 0.000 0.426 108 A N 1.507 124.323 122.820 -0.006 0.000 1.986 108 A HA 0.042 4.362 4.320 -0.000 0.000 0.220 108 A C 2.526 180.100 177.584 -0.017 0.000 1.171 108 A CA 2.014 54.048 52.037 -0.006 0.000 0.640 108 A CB -1.090 17.907 19.000 -0.006 0.000 0.811 108 A HN 0.526 nan 8.150 nan 0.000 0.451 109 A N -0.102 122.700 122.820 -0.030 0.000 1.821 109 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 109 A C 2.097 179.644 177.584 -0.063 0.000 1.214 109 A CA 1.390 53.400 52.037 -0.045 0.000 0.608 109 A CB -0.936 18.026 19.000 -0.062 0.000 0.862 109 A HN 0.453 nan 8.150 nan 0.000 0.448 110 L N -0.648 120.517 121.223 -0.098 0.000 2.054 110 L HA -0.377 3.963 4.340 -0.000 0.000 0.220 110 L C 3.104 179.762 176.870 -0.353 0.000 1.081 110 L CA 1.629 56.325 54.840 -0.240 0.000 0.780 110 L CB -0.824 41.134 42.059 -0.168 0.000 0.893 110 L HN 0.541 nan 8.230 nan 0.000 0.438 111 A N -0.339 122.414 122.820 -0.112 0.000 1.859 111 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 111 A C 2.313 179.896 177.584 -0.002 0.000 1.209 111 A CA 2.853 54.887 52.037 -0.005 0.000 0.639 111 A CB -1.233 17.785 19.000 0.030 0.000 0.835 111 A HN 0.460 nan 8.150 nan 0.000 0.450 112 T N -1.563 112.994 114.554 0.005 0.000 2.665 112 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 112 T C 1.460 176.213 174.700 0.088 0.000 1.035 112 T CA 1.774 63.898 62.100 0.040 0.000 1.151 112 T CB -0.429 68.459 68.868 0.032 0.000 0.862 112 T HN 0.728 nan 8.240 nan 0.000 0.438 113 W N 1.788 122.983 121.300 -0.175 0.000 2.335 113 W HA -0.124 4.536 4.660 -0.000 0.000 0.311 113 W C 1.496 178.007 176.519 -0.014 0.000 1.213 113 W CA 0.711 57.959 57.345 -0.161 0.000 1.274 113 W CB -0.935 28.335 29.460 -0.316 0.000 1.148 113 W HN 0.202 nan 8.180 nan 0.000 0.498 114 F N 0.047 119.905 119.950 -0.152 0.000 2.234 114 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 114 F C 2.393 178.092 175.800 -0.167 0.000 1.087 114 F CA 1.182 58.981 58.000 -0.334 0.000 1.340 114 F CB -1.547 37.302 39.000 -0.251 0.000 1.031 114 F HN -0.267 nan 8.300 nan 0.000 0.500 115 V N -0.189 119.790 119.914 0.108 0.000 2.453 115 V HA -0.149 3.970 4.120 -0.000 0.000 0.247 115 V C 2.598 178.719 176.094 0.046 0.000 1.048 115 V CA 1.848 64.186 62.300 0.064 0.000 1.049 115 V CB -1.334 30.523 31.823 0.057 0.000 0.672 115 V HN 0.419 nan 8.190 nan 0.000 0.457 116 G N -0.420 108.417 108.800 0.062 0.000 2.404 116 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.214 116 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.214 116 G C 1.662 176.591 174.900 0.048 0.000 1.189 116 G CA 0.788 45.928 45.100 0.067 0.000 0.789 116 G HN 0.377 nan 8.290 nan 0.000 0.533 117 R N 0.557 121.075 120.500 0.030 0.000 2.113 117 R HA -0.210 4.130 4.340 -0.000 0.000 0.244 117 R C 2.445 178.730 176.300 -0.025 0.000 1.142 117 R CA 2.212 58.302 56.100 -0.016 0.000 0.953 117 R CB -0.345 29.854 30.300 -0.169 0.000 0.860 117 R HN 0.429 nan 8.270 nan 0.000 0.438 118 E N 0.700 120.880 120.200 -0.033 0.000 2.110 118 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 118 E C 0.453 177.045 176.600 -0.013 0.000 0.988 118 E CA 1.132 57.512 56.400 -0.033 0.000 0.804 118 E CB -0.033 29.649 29.700 -0.030 0.000 0.745 118 E HN 0.288 nan 8.360 nan 0.000 0.458 119 Q N 1.452 121.254 119.800 0.003 0.000 2.892 119 Q HA 0.068 4.408 4.340 -0.000 0.000 0.237 119 Q C -0.642 175.362 176.000 0.007 0.000 1.157 119 Q CA 0.683 56.491 55.803 0.008 0.000 0.939 119 Q CB -0.332 28.417 28.738 0.017 0.000 1.715 119 Q HN 0.399 nan 8.270 nan 0.000 0.451 120 E N 0.000 120.200 120.200 -0.001 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.400 56.400 0.000 0.000 0.976 120 E CB 0.000 29.703 29.700 0.005 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440