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 3imo_1_C DATA FIRST_RESID 2 DATA SEQUENCE ALTVKDVNIL SQYISGVMAR ADHHAGNVEE IALALAGAIL WRKDDTNIKV DATA SEQUENCE MAXXXXXKNV LWVTINGERY AFSYNHSSEK IEMRKGNIQG NTIHEFDNST DATA SEQUENCE PLSKLVEIFK GL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.611 177.584 0.045 0.000 1.274 2 A CA 0.000 52.073 52.037 0.059 0.000 0.836 2 A CB 0.000 19.043 19.000 0.072 0.000 0.831 3 L N 1.479 122.730 121.223 0.046 0.000 2.313 3 L HA 0.622 4.959 4.340 -0.004 0.000 0.282 3 L C 0.097 176.967 176.870 0.000 0.000 1.092 3 L CA 0.726 55.581 54.840 0.024 0.000 0.831 3 L CB 0.811 42.886 42.059 0.027 0.000 1.159 3 L HN 0.634 nan 8.230 nan 0.000 0.442 4 T N 5.127 119.683 114.554 0.002 0.000 2.728 4 T HA 0.275 4.623 4.350 -0.004 0.000 0.296 4 T C 0.052 174.741 174.700 -0.018 0.000 0.940 4 T CA -0.385 61.712 62.100 -0.006 0.000 1.013 4 T CB 0.752 69.623 68.868 0.004 0.000 0.912 4 T HN 0.387 nan 8.240 nan 0.000 0.484 5 V N 5.932 125.820 119.914 -0.043 0.000 2.302 5 V HA 0.100 4.218 4.120 -0.004 0.000 0.244 5 V C 1.335 177.421 176.094 -0.013 0.000 1.160 5 V CA 0.309 62.583 62.300 -0.043 0.000 1.127 5 V CB -0.322 31.447 31.823 -0.089 0.000 1.253 5 V HN 0.835 nan 8.190 nan 0.000 0.496 6 K N 2.190 122.590 120.400 -0.001 0.000 2.356 6 K HA 0.132 4.449 4.320 -0.004 0.000 0.195 6 K C 0.074 176.679 176.600 0.009 0.000 1.037 6 K CA 0.482 56.772 56.287 0.006 0.000 1.014 6 K CB 0.428 32.932 32.500 0.007 0.000 0.815 6 K HN 0.927 nan 8.250 nan 0.000 0.507 7 D N -3.082 117.325 120.400 0.011 0.000 2.665 7 D HA 0.022 4.659 4.640 -0.004 0.000 0.287 7 D C 0.619 176.929 176.300 0.016 0.000 1.266 7 D CA -0.757 53.251 54.000 0.013 0.000 0.830 7 D CB 0.817 41.625 40.800 0.012 0.000 1.356 7 D HN -0.309 nan 8.370 nan 0.000 0.437 8 V N 0.253 120.176 119.914 0.015 0.000 2.490 8 V HA -0.184 3.934 4.120 -0.004 0.000 0.250 8 V C 2.118 178.224 176.094 0.020 0.000 1.061 8 V CA 2.119 64.429 62.300 0.016 0.000 1.064 8 V CB -1.138 30.691 31.823 0.011 0.000 0.670 8 V HN 0.689 nan 8.190 nan 0.000 0.461 9 N N 0.943 119.654 118.700 0.019 0.000 2.043 9 N HA -0.168 4.569 4.740 -0.004 0.000 0.193 9 N C 1.611 177.140 175.510 0.033 0.000 1.037 9 N CA 1.993 55.056 53.050 0.021 0.000 0.851 9 N CB -0.305 38.193 38.487 0.018 0.000 1.027 9 N HN 0.475 nan 8.380 nan 0.000 0.422 10 I N -0.135 120.456 120.570 0.036 0.000 2.286 10 I HA -0.201 3.967 4.170 -0.004 0.000 0.248 10 I C 2.097 178.262 176.117 0.079 0.000 1.115 10 I CA 0.480 61.810 61.300 0.052 0.000 1.392 10 I CB -0.260 37.762 38.000 0.037 0.000 1.065 10 I HN 0.233 nan 8.210 nan 0.000 0.418 11 L N 0.266 121.526 121.223 0.061 0.000 2.046 11 L HA -0.162 4.175 4.340 -0.004 0.000 0.208 11 L C 2.522 179.453 176.870 0.103 0.000 1.077 11 L CA 1.889 56.779 54.840 0.084 0.000 0.747 11 L CB -0.558 41.529 42.059 0.046 0.000 0.896 11 L HN 0.039 nan 8.230 nan 0.000 0.432 12 S N -0.708 115.027 115.700 0.058 0.000 2.368 12 S HA -0.192 4.275 4.470 -0.004 0.000 0.224 12 S C 1.847 176.468 174.600 0.035 0.000 1.029 12 S CA 1.355 59.575 58.200 0.033 0.000 0.988 12 S CB -0.276 62.933 63.200 0.015 0.000 0.838 12 S HN 0.577 nan 8.310 nan 0.000 0.462 13 Q N -0.561 119.271 119.800 0.053 0.000 2.084 13 Q HA -0.167 4.171 4.340 -0.004 0.000 0.202 13 Q C 1.947 177.987 176.000 0.067 0.000 0.978 13 Q CA 1.628 57.461 55.803 0.050 0.000 0.844 13 Q CB -0.295 28.479 28.738 0.059 0.000 0.898 13 Q HN 0.685 nan 8.270 nan 0.000 0.426 14 Y N 1.015 121.313 120.300 -0.003 0.000 2.163 14 Y HA -0.182 4.366 4.550 -0.004 0.000 0.288 14 Y C 1.867 177.756 175.900 -0.018 0.000 1.136 14 Y CA 1.270 59.368 58.100 -0.003 0.000 1.147 14 Y CB -0.160 38.302 38.460 0.003 0.000 0.987 14 Y HN -0.007 nan 8.280 nan 0.000 0.509 15 I N -0.650 119.884 120.570 -0.061 0.000 2.226 15 I HA -0.345 3.822 4.170 -0.004 0.000 0.245 15 I C 2.412 178.415 176.117 -0.190 0.000 1.100 15 I CA 1.620 62.825 61.300 -0.158 0.000 1.374 15 I CB -0.500 37.476 38.000 -0.039 0.000 1.057 15 I HN 0.149 nan 8.210 nan 0.000 0.413 16 S N 0.657 116.285 115.700 -0.120 0.000 2.382 16 S HA -0.136 4.331 4.470 -0.004 0.000 0.228 16 S C 2.116 176.631 174.600 -0.141 0.000 1.027 16 S CA 1.372 59.508 58.200 -0.107 0.000 0.991 16 S CB -0.713 62.452 63.200 -0.058 0.000 0.823 16 S HN 0.657 nan 8.310 nan 0.000 0.469 17 G N 1.346 110.045 108.800 -0.169 0.000 2.421 17 G HA2 -0.150 3.807 3.960 -0.004 0.000 0.216 17 G HA3 -0.150 3.807 3.960 -0.004 0.000 0.216 17 G C 1.466 176.229 174.900 -0.228 0.000 1.171 17 G CA 0.946 45.947 45.100 -0.165 0.000 0.775 17 G HN 0.414 nan 8.290 nan 0.000 0.543 18 V N 1.330 121.020 119.914 -0.374 0.000 2.287 18 V HA -0.207 3.910 4.120 -0.004 0.000 0.248 18 V C 2.984 178.934 176.094 -0.240 0.000 1.053 18 V CA 1.890 63.987 62.300 -0.339 0.000 1.027 18 V CB -0.369 31.203 31.823 -0.418 0.000 0.646 18 V HN 0.274 nan 8.190 nan 0.000 0.447 19 M N -0.310 119.159 119.600 -0.219 0.000 2.159 19 M HA -0.094 4.383 4.480 -0.004 0.000 0.263 19 M C 2.402 178.558 176.300 -0.239 0.000 1.063 19 M CA 2.100 57.281 55.300 -0.197 0.000 1.110 19 M CB -1.530 30.973 32.600 -0.161 0.000 1.374 19 M HN 0.416 nan 8.290 nan 0.000 0.411 20 A N 0.189 122.868 122.820 -0.234 0.000 1.902 20 A HA -0.162 4.156 4.320 -0.004 0.000 0.217 20 A C 2.382 179.713 177.584 -0.420 0.000 1.181 20 A CA 1.514 53.351 52.037 -0.334 0.000 0.623 20 A CB -0.562 18.350 19.000 -0.146 0.000 0.818 20 A HN 0.446 nan 8.150 nan 0.000 0.443 21 R N -0.791 119.601 120.500 -0.180 0.000 2.090 21 R HA 0.001 4.338 4.340 -0.004 0.000 0.228 21 R C 2.482 178.709 176.300 -0.122 0.000 1.110 21 R CA 1.057 57.137 56.100 -0.033 0.000 0.973 21 R CB -0.367 29.927 30.300 -0.010 0.000 0.869 21 R HN 0.512 nan 8.270 nan 0.000 0.440 22 A N 1.205 123.897 122.820 -0.213 0.000 1.898 22 A HA -0.213 4.104 4.320 -0.004 0.000 0.216 22 A C 1.774 179.234 177.584 -0.208 0.000 1.181 22 A CA 1.803 53.706 52.037 -0.224 0.000 0.620 22 A CB -0.467 18.408 19.000 -0.208 0.000 0.819 22 A HN 0.272 nan 8.150 nan 0.000 0.442 23 D N -0.842 119.388 120.400 -0.283 0.000 2.117 23 D HA -0.180 4.457 4.640 -0.004 0.000 0.197 23 D C 1.645 177.801 176.300 -0.240 0.000 0.987 23 D CA 1.855 55.689 54.000 -0.276 0.000 0.829 23 D CB -0.379 40.196 40.800 -0.376 0.000 0.961 23 D HN 0.730 nan 8.370 nan 0.000 0.460 24 H N -2.214 116.685 119.070 -0.284 0.000 2.372 24 H HA 0.069 4.623 4.556 -0.004 0.000 0.301 24 H C 1.232 176.178 175.328 -0.636 0.000 1.065 24 H CA 1.369 57.076 56.048 -0.569 0.000 1.364 24 H CB 0.240 29.436 29.762 -0.945 0.000 1.406 24 H HN 0.325 nan 8.280 nan 0.000 0.521 25 H N -1.826 117.306 119.070 0.103 0.000 3.440 25 H HA 0.509 5.062 4.556 -0.004 0.000 0.259 25 H C 0.119 175.480 175.328 0.054 0.000 1.120 25 H CA 0.615 56.725 56.048 0.102 0.000 1.191 25 H CB 1.247 31.099 29.762 0.150 0.000 1.537 25 H HN 0.220 nan 8.280 nan 0.000 0.547 26 A N 1.191 124.007 122.820 -0.008 0.000 3.410 26 A HA 0.477 4.794 4.320 -0.004 0.000 0.276 26 A C 1.563 179.094 177.584 -0.087 0.000 0.995 26 A CA 0.085 52.051 52.037 -0.117 0.000 0.934 26 A CB -0.255 18.360 19.000 -0.642 0.000 1.191 26 A HN 0.273 nan 8.150 nan 0.000 0.511 27 G N 0.378 109.166 108.800 -0.020 0.000 2.470 27 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.220 27 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.220 27 G C 1.108 176.007 174.900 -0.001 0.000 1.121 27 G CA 1.043 46.127 45.100 -0.026 0.000 0.766 27 G HN 0.680 nan 8.290 nan 0.000 0.553 28 N N 0.316 119.041 118.700 0.041 0.000 2.521 28 N HA -0.016 4.722 4.740 -0.004 0.000 0.188 28 N C 1.582 177.139 175.510 0.078 0.000 1.146 28 N CA 0.899 53.988 53.050 0.066 0.000 0.893 28 N CB 0.202 38.747 38.487 0.097 0.000 0.975 28 N HN 0.299 nan 8.380 nan 0.000 0.451 29 V N -3.422 116.523 119.914 0.051 0.000 3.330 29 V HA 0.235 4.353 4.120 -0.004 0.000 0.309 29 V C 1.481 177.566 176.094 -0.014 0.000 1.481 29 V CA -0.231 62.102 62.300 0.056 0.000 1.068 29 V CB 0.258 32.154 31.823 0.122 0.000 0.935 29 V HN 0.073 nan 8.190 nan 0.000 0.453 30 E N 1.604 121.776 120.200 -0.046 0.000 2.153 30 E HA -0.243 4.104 4.350 -0.004 0.000 0.194 30 E C 1.875 178.436 176.600 -0.066 0.000 0.988 30 E CA 2.069 58.422 56.400 -0.078 0.000 0.811 30 E CB 0.107 29.754 29.700 -0.088 0.000 0.746 30 E HN 0.861 nan 8.360 nan 0.000 0.466 31 E N 0.107 120.282 120.200 -0.042 0.000 2.060 31 E HA -0.114 4.233 4.350 -0.004 0.000 0.189 31 E C 2.053 178.625 176.600 -0.047 0.000 0.974 31 E CA 0.596 56.970 56.400 -0.043 0.000 0.808 31 E CB -0.038 29.646 29.700 -0.027 0.000 0.768 31 E HN 0.192 nan 8.360 nan 0.000 0.453 32 I N 1.353 121.908 120.570 -0.025 0.000 2.614 32 I HA -0.165 4.002 4.170 -0.004 0.000 0.258 32 I C 2.041 178.107 176.117 -0.085 0.000 1.189 32 I CA 0.648 61.926 61.300 -0.037 0.000 1.462 32 I CB -0.227 37.792 38.000 0.033 0.000 1.092 32 I HN 0.028 nan 8.210 nan 0.000 0.442 33 A N 0.178 122.954 122.820 -0.073 0.000 1.908 33 A HA -0.181 4.136 4.320 -0.004 0.000 0.218 33 A C 2.286 179.791 177.584 -0.131 0.000 1.181 33 A CA 1.776 53.753 52.037 -0.100 0.000 0.627 33 A CB -0.893 18.049 19.000 -0.097 0.000 0.818 33 A HN 0.466 nan 8.150 nan 0.000 0.445 34 L N -0.990 120.162 121.223 -0.118 0.000 2.046 34 L HA -0.196 4.142 4.340 -0.004 0.000 0.208 34 L C 3.099 179.881 176.870 -0.148 0.000 1.077 34 L CA 1.126 55.894 54.840 -0.121 0.000 0.747 34 L CB -0.583 41.416 42.059 -0.101 0.000 0.896 34 L HN 0.455 nan 8.230 nan 0.000 0.432 35 A N -0.149 122.576 122.820 -0.158 0.000 1.930 35 A HA -0.135 4.182 4.320 -0.004 0.000 0.217 35 A C 2.266 179.673 177.584 -0.295 0.000 1.175 35 A CA 1.147 53.067 52.037 -0.195 0.000 0.627 35 A CB -0.582 18.319 19.000 -0.165 0.000 0.815 35 A HN 0.334 nan 8.150 nan 0.000 0.443 36 L N -0.785 120.241 121.223 -0.328 0.000 2.083 36 L HA -0.209 4.128 4.340 -0.004 0.000 0.209 36 L C 3.101 179.722 176.870 -0.414 0.000 1.083 36 L CA 0.994 55.556 54.840 -0.463 0.000 0.752 36 L CB -0.447 41.376 42.059 -0.394 0.000 0.899 36 L HN 0.468 nan 8.230 nan 0.000 0.433 37 A N 0.104 122.764 122.820 -0.267 0.000 1.865 37 A HA -0.178 4.139 4.320 -0.004 0.000 0.217 37 A C 2.370 179.842 177.584 -0.186 0.000 1.191 37 A CA 1.853 53.776 52.037 -0.190 0.000 0.623 37 A CB -1.381 17.549 19.000 -0.117 0.000 0.826 37 A HN 0.454 nan 8.150 nan 0.000 0.444 38 G N -0.618 108.070 108.800 -0.187 0.000 2.440 38 G HA2 -0.039 3.918 3.960 -0.004 0.000 0.218 38 G HA3 -0.039 3.918 3.960 -0.004 0.000 0.218 38 G C 1.739 176.553 174.900 -0.143 0.000 1.154 38 G CA 1.642 46.651 45.100 -0.151 0.000 0.767 38 G HN 0.860 nan 8.290 nan 0.000 0.552 39 A N 0.471 123.098 122.820 -0.322 0.000 1.930 39 A HA 0.123 4.441 4.320 -0.004 0.000 0.217 39 A C 2.397 179.718 177.584 -0.439 0.000 1.175 39 A CA 1.180 52.927 52.037 -0.482 0.000 0.627 39 A CB -0.294 17.874 19.000 -1.387 0.000 0.815 39 A HN 0.375 nan 8.150 nan 0.000 0.443 40 I N -0.439 119.888 120.570 -0.406 0.000 2.315 40 I HA -0.211 3.956 4.170 -0.004 0.000 0.248 40 I C 2.230 178.340 176.117 -0.012 0.000 1.117 40 I CA 0.911 62.134 61.300 -0.129 0.000 1.404 40 I CB -0.175 37.703 38.000 -0.204 0.000 1.071 40 I HN 0.275 nan 8.210 nan 0.000 0.419 41 L N -0.879 120.334 121.223 -0.017 0.000 2.156 41 L HA -0.191 4.146 4.340 -0.004 0.000 0.208 41 L C 2.407 179.352 176.870 0.126 0.000 1.095 41 L CA 0.828 55.692 54.840 0.040 0.000 0.770 41 L CB -0.652 41.417 42.059 0.016 0.000 0.914 41 L HN 0.459 nan 8.230 nan 0.000 0.439 42 W N 1.513 122.764 121.300 -0.081 0.000 2.335 42 W HA -0.196 4.462 4.660 -0.003 0.000 0.311 42 W C 2.240 178.766 176.519 0.011 0.000 1.213 42 W CA 1.373 58.689 57.345 -0.048 0.000 1.274 42 W CB -0.140 29.267 29.460 -0.087 0.000 1.148 42 W HN -0.071 nan 8.180 nan 0.000 0.498 43 R N 0.958 121.416 120.500 -0.070 0.000 2.362 43 R HA 0.085 4.423 4.340 -0.004 0.000 0.227 43 R C 0.554 176.833 176.300 -0.035 0.000 0.905 43 R CA 0.207 56.172 56.100 -0.226 0.000 1.067 43 R CB -0.725 29.401 30.300 -0.290 0.000 1.078 43 R HN 0.361 nan 8.270 nan 0.000 0.516 44 K N 1.286 121.710 120.400 0.041 0.000 2.355 44 K HA 0.076 4.394 4.320 -0.004 0.000 0.270 44 K C -0.520 176.116 176.600 0.059 0.000 1.003 44 K CA -0.316 56.016 56.287 0.075 0.000 0.957 44 K CB 0.704 33.255 32.500 0.085 0.000 0.939 44 K HN -0.277 nan 8.250 nan 0.000 0.482 45 D N 1.346 121.788 120.400 0.070 0.000 2.356 45 D HA -0.009 4.629 4.640 -0.004 0.000 0.258 45 D C 0.707 177.038 176.300 0.051 0.000 1.279 45 D CA -0.370 53.663 54.000 0.055 0.000 1.016 45 D CB 0.326 41.161 40.800 0.058 0.000 1.107 45 D HN 0.556 nan 8.370 nan 0.000 0.544 46 D N -0.726 119.698 120.400 0.040 0.000 2.312 46 D HA -0.045 4.592 4.640 -0.004 0.000 0.211 46 D C 0.139 176.459 176.300 0.034 0.000 0.964 46 D CA 0.671 54.692 54.000 0.034 0.000 0.877 46 D CB -0.184 40.631 40.800 0.026 0.000 0.924 46 D HN 0.191 nan 8.370 nan 0.000 0.515 47 T N 2.383 116.960 114.554 0.039 0.000 2.946 47 T HA 0.006 4.354 4.350 -0.004 0.000 0.311 47 T C 0.620 175.346 174.700 0.044 0.000 1.063 47 T CA -0.272 61.851 62.100 0.037 0.000 1.139 47 T CB 0.408 69.302 68.868 0.042 0.000 0.994 47 T HN -0.008 nan 8.240 nan 0.000 0.547 48 N N 2.085 120.805 118.700 0.033 0.000 2.479 48 N HA 0.165 4.902 4.740 -0.004 0.000 0.257 48 N C 0.277 175.814 175.510 0.045 0.000 1.232 48 N CA -0.171 52.896 53.050 0.030 0.000 0.920 48 N CB 0.408 38.905 38.487 0.017 0.000 1.105 48 N HN 0.509 nan 8.380 nan 0.000 0.444 49 I N 1.033 121.622 120.570 0.032 0.000 2.634 49 I HA 0.028 4.195 4.170 -0.004 0.000 0.284 49 I C 0.888 177.016 176.117 0.017 0.000 1.124 49 I CA 0.375 61.696 61.300 0.036 0.000 1.417 49 I CB 0.500 38.486 38.000 -0.023 0.000 1.396 49 I HN 0.241 nan 8.210 nan 0.000 0.571 50 K N 5.014 125.459 120.400 0.075 0.000 2.427 50 K HA 0.622 4.940 4.320 -0.004 0.000 0.252 50 K C -1.696 174.970 176.600 0.110 0.000 0.931 50 K CA -0.618 55.714 56.287 0.076 0.000 0.793 50 K CB 2.035 34.600 32.500 0.108 0.000 1.211 50 K HN 0.339 nan 8.250 nan 0.000 0.426 51 V N 5.334 125.271 119.914 0.038 0.000 2.448 51 V HA 0.489 4.606 4.120 -0.004 0.000 0.295 51 V C -0.222 175.952 176.094 0.133 0.000 1.025 51 V CA -0.660 61.683 62.300 0.071 0.000 0.859 51 V CB 1.377 33.186 31.823 -0.024 0.000 0.988 51 V HN 0.814 nan 8.190 nan 0.000 0.431 52 M N 3.358 123.076 119.600 0.196 0.000 2.716 52 M HA 0.922 5.399 4.480 -0.004 0.000 0.307 52 M C -0.199 176.197 176.300 0.160 0.000 1.223 52 M CA -0.568 54.844 55.300 0.188 0.000 0.871 52 M CB 2.487 35.247 32.600 0.266 0.000 1.739 52 M HN 0.723 nan 8.290 nan 0.000 0.475 60 N N 0.396 119.173 118.700 0.127 0.000 2.482 60 N HA 0.289 5.026 4.740 -0.004 0.000 0.260 60 N C -0.588 174.989 175.510 0.112 0.000 1.236 60 N CA -0.160 52.968 53.050 0.131 0.000 0.938 60 N CB 0.748 39.328 38.487 0.155 0.000 1.128 60 N HN 0.181 nan 8.380 nan 0.000 0.448 61 V N 2.109 122.080 119.914 0.095 0.000 2.540 61 V HA 0.351 4.468 4.120 -0.004 0.000 0.302 61 V C -0.092 175.986 176.094 -0.027 0.000 1.035 61 V CA -0.872 61.417 62.300 -0.019 0.000 0.873 61 V CB 1.892 33.641 31.823 -0.123 0.000 0.992 61 V HN 0.462 nan 8.190 nan 0.000 0.428 62 L N 4.705 125.910 121.223 -0.030 0.000 2.264 62 L HA 0.567 4.905 4.340 -0.004 0.000 0.289 62 L C -1.272 175.592 176.870 -0.010 0.000 1.044 62 L CA -0.076 54.794 54.840 0.049 0.000 0.807 62 L CB 0.759 42.902 42.059 0.139 0.000 1.192 62 L HN 0.678 nan 8.230 nan 0.000 0.425 63 W N 5.137 126.530 121.300 0.156 0.000 2.478 63 W HA 0.650 5.308 4.660 -0.004 0.000 0.318 63 W C -0.531 176.090 176.519 0.170 0.000 1.062 63 W CA -0.479 56.967 57.345 0.168 0.000 1.210 63 W CB 1.804 31.318 29.460 0.090 0.000 1.325 63 W HN 0.223 nan 8.180 nan 0.000 0.496 64 V N 2.835 123.040 119.914 0.485 0.000 2.971 64 V HA 0.646 4.763 4.120 -0.004 0.000 0.309 64 V C -0.814 175.512 176.094 0.386 0.000 1.130 64 V CA -0.560 61.961 62.300 0.367 0.000 0.964 64 V CB 2.542 34.565 31.823 0.333 0.000 1.029 64 V HN 0.448 nan 8.190 nan 0.000 0.427 65 T N 7.131 121.848 114.554 0.271 0.000 2.771 65 T HA 0.671 5.018 4.350 -0.004 0.000 0.281 65 T C -0.536 174.303 174.700 0.232 0.000 0.982 65 T CA -0.028 62.214 62.100 0.237 0.000 0.978 65 T CB 0.640 69.588 68.868 0.133 0.000 0.930 65 T HN 0.502 nan 8.240 nan 0.000 0.447 66 I N 3.344 124.097 120.570 0.304 0.000 2.498 66 I HA 0.328 4.495 4.170 -0.004 0.000 0.290 66 I C 0.399 176.626 176.117 0.183 0.000 1.032 66 I CA -0.953 60.476 61.300 0.215 0.000 1.073 66 I CB 1.728 39.831 38.000 0.171 0.000 1.251 66 I HN 0.548 nan 8.210 nan 0.000 0.426 67 N N 4.798 123.551 118.700 0.088 0.000 2.701 67 N HA -0.221 4.516 4.740 -0.004 0.000 0.252 67 N C 0.743 176.292 175.510 0.066 0.000 1.002 67 N CA 1.407 54.493 53.050 0.060 0.000 0.758 67 N CB -0.686 37.825 38.487 0.040 0.000 0.937 67 N HN 1.146 nan 8.380 nan 0.000 0.538 68 G N -1.463 107.375 108.800 0.063 0.000 2.137 68 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.237 68 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.237 68 G C -0.551 174.357 174.900 0.013 0.000 1.002 68 G CA 0.475 45.595 45.100 0.034 0.000 0.702 68 G HN 0.542 nan 8.290 nan 0.000 0.515 69 E N -0.236 119.981 120.200 0.028 0.000 2.293 69 E HA 0.401 4.749 4.350 -0.004 0.000 0.270 69 E C 0.037 176.521 176.600 -0.192 0.000 0.879 69 E CA -0.847 55.480 56.400 -0.121 0.000 0.756 69 E CB 1.345 30.926 29.700 -0.198 0.000 1.208 69 E HN 0.333 nan 8.360 nan 0.000 0.428 70 R N 2.106 122.462 120.500 -0.241 0.000 2.297 70 R HA 0.403 4.740 4.340 -0.004 0.000 0.308 70 R C -0.694 175.469 176.300 -0.230 0.000 1.029 70 R CA -0.380 55.691 56.100 -0.049 0.000 0.929 70 R CB 0.643 30.984 30.300 0.069 0.000 1.046 70 R HN 0.429 nan 8.270 nan 0.000 0.461 71 Y N -0.039 120.413 120.300 0.255 0.000 2.391 71 Y HA 0.442 4.989 4.550 -0.004 0.000 0.341 71 Y C 0.011 175.830 175.900 -0.135 0.000 0.965 71 Y CA -0.823 57.292 58.100 0.025 0.000 1.067 71 Y CB 2.254 40.712 38.460 -0.003 0.000 1.199 71 Y HN 0.629 nan 8.280 nan 0.000 0.450 72 A N 4.030 126.596 122.820 -0.422 0.000 2.288 72 A HA 0.795 5.113 4.320 -0.004 0.000 0.320 72 A C -1.518 175.714 177.584 -0.588 0.000 1.217 72 A CA -0.468 51.073 52.037 -0.827 0.000 0.840 72 A CB 0.084 18.303 19.000 -1.300 0.000 1.179 72 A HN 0.615 nan 8.150 nan 0.000 0.504 73 F N 2.009 121.838 119.950 -0.203 0.000 2.458 73 F HA 0.630 5.155 4.527 -0.004 0.000 0.336 73 F C 0.773 176.548 175.800 -0.041 0.000 1.114 73 F CA 0.127 58.111 58.000 -0.027 0.000 0.987 73 F CB 2.446 41.492 39.000 0.076 0.000 1.130 73 F HN 0.667 nan 8.300 nan 0.000 0.458 74 S N 1.876 117.667 115.700 0.153 0.000 2.565 74 S HA 0.489 4.956 4.470 -0.004 0.000 0.269 74 S C -1.813 172.883 174.600 0.160 0.000 1.153 74 S CA -0.890 57.389 58.200 0.131 0.000 0.835 74 S CB 1.357 64.579 63.200 0.037 0.000 1.122 74 S HN 0.525 nan 8.310 nan 0.000 0.462 75 Y N 2.438 122.758 120.300 0.033 0.000 2.308 75 Y HA 0.582 5.129 4.550 -0.004 0.000 0.329 75 Y C -0.100 175.776 175.900 -0.039 0.000 1.111 75 Y CA -0.492 57.596 58.100 -0.019 0.000 1.179 75 Y CB 1.074 39.481 38.460 -0.088 0.000 1.201 75 Y HN 0.866 nan 8.280 nan 0.000 0.483 76 N N 4.813 123.005 118.700 -0.847 0.000 2.511 76 N HA 0.098 4.835 4.740 -0.004 0.000 0.249 76 N C 0.467 175.452 175.510 -0.875 0.000 0.971 76 N CA -0.097 52.598 53.050 -0.592 0.000 0.938 76 N CB 0.216 38.510 38.487 -0.322 0.000 1.131 76 N HN 0.871 nan 8.380 nan 0.000 0.505 77 H N 1.360 120.179 119.070 -0.419 0.000 2.421 77 H HA -0.096 4.457 4.556 -0.004 0.000 0.298 77 H C 1.496 176.779 175.328 -0.075 0.000 1.087 77 H CA 1.246 57.233 56.048 -0.102 0.000 1.330 77 H CB 0.390 30.220 29.762 0.113 0.000 1.388 77 H HN 0.537 nan 8.280 nan 0.000 0.526 78 S N 0.292 116.000 115.700 0.013 0.000 2.371 78 S HA -0.103 4.364 4.470 -0.004 0.000 0.224 78 S C 2.318 176.905 174.600 -0.022 0.000 1.029 78 S CA 1.364 59.570 58.200 0.010 0.000 0.978 78 S CB -0.049 63.149 63.200 -0.002 0.000 0.833 78 S HN 0.539 nan 8.310 nan 0.000 0.466 79 S N 0.168 115.818 115.700 -0.084 0.000 2.517 79 S HA 0.243 4.710 4.470 -0.004 0.000 0.214 79 S C 0.199 174.756 174.600 -0.072 0.000 0.991 79 S CA 0.338 58.496 58.200 -0.071 0.000 0.906 79 S CB -0.493 62.657 63.200 -0.085 0.000 0.789 79 S HN 0.631 nan 8.310 nan 0.000 0.513 80 E N 1.188 121.299 120.200 -0.147 0.000 2.297 80 E HA -0.148 4.199 4.350 -0.004 0.000 0.228 80 E C -0.905 175.691 176.600 -0.007 0.000 1.213 80 E CA 0.483 56.849 56.400 -0.057 0.000 0.712 80 E CB -1.243 28.537 29.700 0.133 0.000 1.202 80 E HN 0.499 nan 8.360 nan 0.000 0.376 81 K N 0.262 120.553 120.400 -0.181 0.000 2.328 81 K HA 0.539 4.856 4.320 -0.004 0.000 0.246 81 K C 0.186 176.795 176.600 0.014 0.000 0.955 81 K CA -0.914 55.364 56.287 -0.016 0.000 0.817 81 K CB 1.740 34.216 32.500 -0.040 0.000 1.208 81 K HN 0.036 nan 8.250 nan 0.000 0.432 82 I N 2.190 122.894 120.570 0.223 0.000 2.371 82 I HA 0.094 4.262 4.170 -0.004 0.000 0.290 82 I C 0.398 176.657 176.117 0.237 0.000 1.028 82 I CA -0.043 61.433 61.300 0.293 0.000 1.345 82 I CB 0.672 38.917 38.000 0.407 0.000 1.407 82 I HN 0.303 nan 8.210 nan 0.000 0.501 83 E N 6.847 127.131 120.200 0.139 0.000 2.204 83 E HA 0.486 4.834 4.350 -0.004 0.000 0.276 83 E C -0.720 175.876 176.600 -0.006 0.000 0.974 83 E CA -0.779 55.635 56.400 0.024 0.000 0.815 83 E CB 2.456 32.126 29.700 -0.050 0.000 1.119 83 E HN 0.472 nan 8.360 nan 0.000 0.393 84 M N 3.327 122.864 119.600 -0.105 0.000 2.181 84 M HA 0.391 4.868 4.480 -0.004 0.000 0.323 84 M C -1.196 174.954 176.300 -0.248 0.000 1.004 84 M CA -0.352 54.755 55.300 -0.323 0.000 0.941 84 M CB 0.932 33.438 32.600 -0.157 0.000 1.579 84 M HN 0.380 nan 8.290 nan 0.000 0.427 85 R N 3.169 123.498 120.500 -0.285 0.000 2.740 85 R HA 0.497 4.835 4.340 -0.004 0.000 0.282 85 R C -1.220 175.018 176.300 -0.104 0.000 0.969 85 R CA -0.941 55.057 56.100 -0.170 0.000 0.918 85 R CB 2.437 32.634 30.300 -0.171 0.000 1.175 85 R HN 0.568 nan 8.270 nan 0.000 0.464 86 K N 1.301 121.653 120.400 -0.081 0.000 2.367 86 K HA 0.391 4.708 4.320 -0.004 0.000 0.263 86 K C 0.141 176.654 176.600 -0.144 0.000 1.000 86 K CA 0.314 56.487 56.287 -0.191 0.000 0.891 86 K CB 1.128 33.548 32.500 -0.134 0.000 1.117 86 K HN 0.752 nan 8.250 nan 0.000 0.443 87 G N 3.490 112.227 108.800 -0.104 0.000 4.013 87 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.255 87 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.255 87 G C -0.941 174.062 174.900 0.172 0.000 1.765 87 G CA -0.016 45.081 45.100 -0.006 0.000 1.396 87 G HN 0.751 nan 8.290 nan 0.000 0.605 88 N N 0.996 119.781 118.700 0.140 0.000 2.284 88 N HA 0.539 5.276 4.740 -0.004 0.000 0.300 88 N C 0.677 176.299 175.510 0.187 0.000 1.047 88 N CA -0.331 52.854 53.050 0.226 0.000 0.821 88 N CB 2.418 40.962 38.487 0.096 0.000 1.337 88 N HN 0.645 nan 8.380 nan 0.000 0.482 89 I N 0.884 121.618 120.570 0.274 0.000 2.800 89 I HA -0.171 3.997 4.170 -0.004 0.000 0.266 89 I C 0.539 176.688 176.117 0.053 0.000 1.249 89 I CA 1.250 62.606 61.300 0.094 0.000 1.458 89 I CB -0.359 37.717 38.000 0.126 0.000 1.093 89 I HN 0.537 nan 8.210 nan 0.000 0.466 90 Q N 0.835 120.675 119.800 0.067 0.000 3.207 90 Q HA 0.491 4.828 4.340 -0.004 0.000 0.335 90 Q C 0.222 176.228 176.000 0.011 0.000 1.374 90 Q CA 0.012 55.834 55.803 0.033 0.000 1.023 90 Q CB 0.114 28.873 28.738 0.036 0.000 1.576 90 Q HN 0.498 nan 8.270 nan 0.000 0.515 91 G N 0.556 109.352 108.800 -0.006 0.000 2.548 91 G HA2 0.212 4.170 3.960 -0.004 0.000 0.301 91 G HA3 0.212 4.170 3.960 -0.004 0.000 0.301 91 G C -1.395 173.481 174.900 -0.041 0.000 1.349 91 G CA -1.034 44.052 45.100 -0.022 0.000 0.792 91 G HN 0.317 nan 8.290 nan 0.000 0.481 92 N N 0.269 118.937 118.700 -0.052 0.000 2.503 92 N HA 0.447 5.184 4.740 -0.004 0.000 0.267 92 N C 0.584 176.039 175.510 -0.092 0.000 1.214 92 N CA 0.117 53.126 53.050 -0.068 0.000 0.959 92 N CB 0.997 39.443 38.487 -0.069 0.000 1.142 92 N HN 0.686 nan 8.380 nan 0.000 0.455 93 T N -1.323 113.167 114.554 -0.107 0.000 2.918 93 T HA 0.174 4.521 4.350 -0.004 0.000 0.302 93 T C 1.338 175.927 174.700 -0.184 0.000 1.045 93 T CA -0.503 61.513 62.100 -0.139 0.000 1.114 93 T CB 0.268 69.054 68.868 -0.136 0.000 0.965 93 T HN 0.562 nan 8.240 nan 0.000 0.540 94 I N -1.802 118.622 120.570 -0.243 0.000 3.526 94 I HA 0.360 4.527 4.170 -0.004 0.000 0.294 94 I C 0.223 175.872 176.117 -0.780 0.000 1.229 94 I CA -0.215 60.829 61.300 -0.426 0.000 1.408 94 I CB 0.064 37.840 38.000 -0.372 0.000 1.127 94 I HN 0.525 nan 8.210 nan 0.000 0.439 95 H N 1.633 120.569 119.070 -0.223 0.000 3.012 95 H HA 0.573 5.127 4.556 -0.004 0.000 0.367 95 H C -1.199 173.832 175.328 -0.495 0.000 1.211 95 H CA -0.657 55.155 56.048 -0.394 0.000 1.139 95 H CB 1.974 31.422 29.762 -0.524 0.000 1.838 95 H HN 0.180 nan 8.280 nan 0.000 0.550 96 E N 1.652 121.591 120.200 -0.435 0.000 2.248 96 E HA 0.427 4.774 4.350 -0.004 0.000 0.267 96 E C -1.128 175.198 176.600 -0.456 0.000 0.877 96 E CA -0.618 55.572 56.400 -0.349 0.000 0.759 96 E CB 2.306 31.913 29.700 -0.155 0.000 1.182 96 E HN 0.180 nan 8.360 nan 0.000 0.418 97 F N 1.860 121.885 119.950 0.124 0.000 2.532 97 F HA 0.390 4.914 4.527 -0.004 0.000 0.321 97 F C 0.172 176.033 175.800 0.101 0.000 1.089 97 F CA -0.641 57.432 58.000 0.120 0.000 0.926 97 F CB 1.565 40.660 39.000 0.157 0.000 1.168 97 F HN 0.445 nan 8.300 nan 0.000 0.459 98 D N -0.728 119.834 120.400 0.271 0.000 2.921 98 D HA 0.216 4.853 4.640 -0.004 0.000 0.329 98 D C -0.056 176.326 176.300 0.137 0.000 1.293 98 D CA -0.623 53.487 54.000 0.183 0.000 0.964 98 D CB 0.227 41.109 40.800 0.136 0.000 1.435 98 D HN 0.150 nan 8.370 nan 0.000 0.548 99 N N -0.694 118.062 118.700 0.093 0.000 2.443 99 N HA -0.034 4.704 4.740 -0.004 0.000 0.184 99 N C 1.102 176.648 175.510 0.059 0.000 1.037 99 N CA 0.767 53.853 53.050 0.060 0.000 0.896 99 N CB -0.205 38.306 38.487 0.039 0.000 0.959 99 N HN 0.314 nan 8.380 nan 0.000 0.442 100 S N -0.627 115.115 115.700 0.070 0.000 2.528 100 S HA 0.048 4.516 4.470 -0.004 0.000 0.219 100 S C 0.493 175.138 174.600 0.076 0.000 0.985 100 S CA 0.135 58.371 58.200 0.061 0.000 0.914 100 S CB 0.095 63.327 63.200 0.053 0.000 0.776 100 S HN 0.231 nan 8.310 nan 0.000 0.526 101 T N 5.007 119.628 114.554 0.112 0.000 2.817 101 T HA 0.188 4.535 4.350 -0.004 0.000 0.295 101 T C -2.485 172.280 174.700 0.109 0.000 0.958 101 T CA -0.830 61.358 62.100 0.147 0.000 1.157 101 T CB 0.473 69.509 68.868 0.279 0.000 0.898 101 T HN 0.081 nan 8.240 nan 0.000 0.536 102 P HA 0.174 nan 4.420 nan 0.000 0.268 102 P C 0.952 178.292 177.300 0.067 0.000 1.204 102 P CA -0.319 62.819 63.100 0.063 0.000 0.768 102 P CB 0.535 32.268 31.700 0.055 0.000 0.842 103 L N 1.681 122.926 121.223 0.036 0.000 2.131 103 L HA -0.213 4.124 4.340 -0.004 0.000 0.210 103 L C 2.340 179.232 176.870 0.037 0.000 1.092 103 L CA 2.040 56.892 54.840 0.020 0.000 0.759 103 L CB -0.836 41.215 42.059 -0.014 0.000 0.903 103 L HN 0.485 nan 8.230 nan 0.000 0.435 104 S N 0.087 115.810 115.700 0.039 0.000 2.370 104 S HA -0.270 4.197 4.470 -0.004 0.000 0.226 104 S C 1.987 176.631 174.600 0.074 0.000 1.033 104 S CA 1.488 59.715 58.200 0.046 0.000 1.011 104 S CB -0.245 62.977 63.200 0.037 0.000 0.852 104 S HN 0.242 nan 8.310 nan 0.000 0.457 105 K N 1.090 121.541 120.400 0.085 0.000 2.103 105 K HA 0.168 4.486 4.320 -0.004 0.000 0.204 105 K C 2.021 178.711 176.600 0.150 0.000 1.052 105 K CA 1.020 57.370 56.287 0.105 0.000 0.945 105 K CB -0.780 31.785 32.500 0.108 0.000 0.722 105 K HN 0.384 nan 8.250 nan 0.000 0.443 106 L N 0.010 121.334 121.223 0.170 0.000 2.017 106 L HA -0.105 4.232 4.340 -0.004 0.000 0.208 106 L C 1.888 178.914 176.870 0.259 0.000 1.073 106 L CA 1.438 56.404 54.840 0.210 0.000 0.745 106 L CB -0.425 41.666 42.059 0.054 0.000 0.894 106 L HN 0.023 nan 8.230 nan 0.000 0.432 107 V N -0.116 119.911 119.914 0.190 0.000 2.343 107 V HA -0.316 3.801 4.120 -0.004 0.000 0.247 107 V C 2.568 178.835 176.094 0.287 0.000 1.051 107 V CA 2.062 64.522 62.300 0.268 0.000 1.036 107 V CB -0.695 31.210 31.823 0.137 0.000 0.654 107 V HN 0.628 nan 8.190 nan 0.000 0.451 108 E N 0.084 120.391 120.200 0.179 0.000 2.058 108 E HA -0.239 4.108 4.350 -0.004 0.000 0.194 108 E C 2.207 178.864 176.600 0.095 0.000 0.997 108 E CA 1.853 58.330 56.400 0.128 0.000 0.801 108 E CB -0.189 29.564 29.700 0.088 0.000 0.746 108 E HN 0.606 nan 8.360 nan 0.000 0.450 109 I N -0.060 120.552 120.570 0.071 0.000 2.142 109 I HA -0.267 3.900 4.170 -0.004 0.000 0.240 109 I C 2.077 178.124 176.117 -0.117 0.000 1.078 109 I CA 1.191 62.442 61.300 -0.081 0.000 1.343 109 I CB -0.263 37.597 38.000 -0.233 0.000 1.046 109 I HN 0.142 nan 8.210 nan 0.000 0.405 110 F N 0.799 120.715 119.950 -0.056 0.000 2.259 110 F HA -0.131 4.393 4.527 -0.004 0.000 0.298 110 F C 2.486 178.078 175.800 -0.347 0.000 1.088 110 F CA 1.239 59.125 58.000 -0.190 0.000 1.358 110 F CB -0.346 38.566 39.000 -0.146 0.000 1.040 110 F HN -0.079 nan 8.300 nan 0.000 0.505 111 K N 0.114 120.517 120.400 0.006 0.000 2.147 111 K HA -0.093 4.224 4.320 -0.004 0.000 0.205 111 K C 2.149 178.714 176.600 -0.058 0.000 1.049 111 K CA 1.313 57.591 56.287 -0.015 0.000 0.936 111 K CB -0.488 32.150 32.500 0.229 0.000 0.722 111 K HN 0.328 nan 8.250 nan 0.000 0.446 112 G N 0.652 109.426 108.800 -0.043 0.000 2.939 112 G HA2 0.094 4.051 3.960 -0.004 0.000 0.210 112 G HA3 0.094 4.051 3.960 -0.004 0.000 0.210 112 G C 0.622 175.486 174.900 -0.061 0.000 1.160 112 G CA -0.282 44.798 45.100 -0.032 0.000 0.770 112 G HN 0.052 nan 8.290 nan 0.000 0.543 113 L N 0.000 121.143 121.223 -0.133 0.000 2.949 113 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 113 L CA 0.000 54.764 54.840 -0.127 0.000 0.813 113 L CB 0.000 41.886 42.059 -0.289 0.000 0.961 113 L HN 0.000 nan 8.230 nan 0.000 0.502