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 1iuz_1_A DATA FIRST_RESID 0 DATA SEQUENCE AQIVKLGGDD GSLAFVPSKI SVAAGEAIEF VNNAGFPHNI VFDEDAVPAG DATA SEQUENCE VDADAISYXD XDYLNSKGET VVRKLSTPGV YGVYCEPHAG AGMKMTITVQ 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.542 177.584 -0.070 0.000 1.274 0 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 0 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 1 Q N 1.695 121.434 119.800 -0.101 0.000 2.322 1 Q HA 0.550 4.890 4.340 -0.001 0.000 0.265 1 Q C -0.964 174.947 176.000 -0.149 0.000 0.985 1 Q CA -0.311 55.425 55.803 -0.112 0.000 0.849 1 Q CB 1.682 30.344 28.738 -0.126 0.000 1.274 1 Q HN 0.727 nan 8.270 nan 0.000 0.449 2 I N 2.502 123.005 120.570 -0.112 0.000 2.365 2 I HA 0.312 4.481 4.170 -0.001 0.000 0.291 2 I C -0.248 175.804 176.117 -0.107 0.000 1.004 2 I CA -0.733 60.500 61.300 -0.112 0.000 1.311 2 I CB 1.513 39.477 38.000 -0.060 0.000 1.401 2 I HN 0.138 nan 8.210 nan 0.000 0.491 3 V N 6.849 126.687 119.914 -0.126 0.000 2.407 3 V HA 0.291 4.411 4.120 -0.001 0.000 0.291 3 V C -0.070 176.066 176.094 0.069 0.000 1.018 3 V CA -0.928 61.354 62.300 -0.029 0.000 0.842 3 V CB 1.618 33.400 31.823 -0.068 0.000 0.996 3 V HN 0.636 nan 8.190 nan 0.000 0.426 4 K N 4.727 125.168 120.400 0.068 0.000 2.174 4 K HA 0.580 4.900 4.320 -0.001 0.000 0.275 4 K C -0.807 175.805 176.600 0.021 0.000 1.015 4 K CA -0.435 55.884 56.287 0.053 0.000 0.933 4 K CB 1.251 33.766 32.500 0.025 0.000 1.025 4 K HN 0.523 nan 8.250 nan 0.000 0.463 5 L N 2.759 123.955 121.223 -0.045 0.000 2.272 5 L HA 0.375 4.715 4.340 -0.001 0.000 0.284 5 L C 0.362 177.036 176.870 -0.327 0.000 1.045 5 L CA -0.393 54.245 54.840 -0.336 0.000 0.842 5 L CB 0.548 42.427 42.059 -0.300 0.000 1.224 5 L HN 0.903 nan 8.230 nan 0.000 0.430 6 G N 1.789 110.379 108.800 -0.350 0.000 3.055 6 G HA2 0.009 3.968 3.960 -0.001 0.000 0.686 6 G HA3 0.009 3.968 3.960 -0.001 0.000 0.686 6 G C -0.131 174.726 174.900 -0.072 0.000 1.087 6 G CA -0.632 44.377 45.100 -0.152 0.000 0.779 6 G HN 0.841 nan 8.290 nan 0.000 0.599 7 G N 0.348 109.109 108.800 -0.065 0.000 2.503 7 G HA2 0.487 4.447 3.960 -0.001 0.000 0.257 7 G HA3 0.487 4.447 3.960 -0.001 0.000 0.257 7 G C 0.844 175.727 174.900 -0.029 0.000 1.214 7 G CA 0.427 45.505 45.100 -0.037 0.000 0.839 7 G HN 0.629 nan 8.290 nan 0.000 0.559 8 D N 1.021 121.412 120.400 -0.015 0.000 2.158 8 D HA -0.163 4.476 4.640 -0.001 0.000 0.197 8 D C 1.881 178.166 176.300 -0.025 0.000 0.995 8 D CA 1.790 55.783 54.000 -0.012 0.000 0.846 8 D CB -0.097 40.701 40.800 -0.004 0.000 0.941 8 D HN 0.715 nan 8.370 nan 0.000 0.456 9 D N -1.014 119.370 120.400 -0.027 0.000 2.378 9 D HA 0.118 4.758 4.640 -0.001 0.000 0.227 9 D C 1.477 177.750 176.300 -0.046 0.000 1.012 9 D CA 0.882 54.864 54.000 -0.032 0.000 0.905 9 D CB -0.112 40.673 40.800 -0.026 0.000 0.895 9 D HN 0.232 nan 8.370 nan 0.000 0.532 10 G N -0.752 108.013 108.800 -0.059 0.000 2.175 10 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.244 10 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.244 10 G C 0.383 175.229 174.900 -0.090 0.000 0.982 10 G CA 0.083 45.134 45.100 -0.082 0.000 0.641 10 G HN 0.398 nan 8.290 nan 0.000 0.527 11 S N 0.269 115.924 115.700 -0.075 0.000 2.562 11 S HA 0.463 4.933 4.470 -0.001 0.000 0.281 11 S C 0.783 175.316 174.600 -0.112 0.000 1.333 11 S CA -0.134 58.019 58.200 -0.080 0.000 1.052 11 S CB 0.939 64.107 63.200 -0.053 0.000 0.884 11 S HN 0.407 nan 8.310 nan 0.000 0.506 12 L N 3.129 124.267 121.223 -0.143 0.000 2.375 12 L HA 0.516 4.856 4.340 -0.001 0.000 0.276 12 L C 0.311 177.094 176.870 -0.145 0.000 1.162 12 L CA -0.290 54.427 54.840 -0.205 0.000 0.991 12 L CB -0.602 41.257 42.059 -0.333 0.000 1.315 12 L HN 0.693 nan 8.230 nan 0.000 0.431 13 A N 2.050 124.767 122.820 -0.171 0.000 2.572 13 A HA 0.737 5.057 4.320 -0.001 0.000 0.295 13 A C -1.134 176.330 177.584 -0.199 0.000 1.072 13 A CA -0.538 51.433 52.037 -0.110 0.000 0.691 13 A CB 0.952 19.942 19.000 -0.017 0.000 1.291 13 A HN 0.258 nan 8.150 nan 0.000 0.404 14 F N 0.809 120.740 119.950 -0.033 0.000 2.467 14 F HA 0.465 4.992 4.527 -0.001 0.000 0.362 14 F C 0.321 176.114 175.800 -0.012 0.000 1.090 14 F CA 0.269 58.259 58.000 -0.017 0.000 1.202 14 F CB 1.520 40.533 39.000 0.022 0.000 1.113 14 F HN 0.198 nan 8.300 nan 0.000 0.541 15 V N 5.875 125.874 119.914 0.141 0.000 2.409 15 V HA 0.326 4.446 4.120 -0.001 0.000 0.290 15 V C -2.063 174.068 176.094 0.061 0.000 1.017 15 V CA -1.797 60.549 62.300 0.076 0.000 0.841 15 V CB 1.368 33.207 31.823 0.028 0.000 1.003 15 V HN 0.527 nan 8.190 nan 0.000 0.426 16 P HA 0.221 nan 4.420 nan 0.000 0.274 16 P C 0.374 177.723 177.300 0.081 0.000 1.256 16 P CA -0.297 62.831 63.100 0.048 0.000 0.795 16 P CB 1.144 32.854 31.700 0.017 0.000 1.038 17 S N -1.674 114.071 115.700 0.075 0.000 2.559 17 S HA 0.198 4.668 4.470 -0.001 0.000 0.226 17 S C 0.464 175.076 174.600 0.019 0.000 1.000 17 S CA -0.146 58.100 58.200 0.077 0.000 0.948 17 S CB -0.028 63.243 63.200 0.119 0.000 0.870 17 S HN 0.477 nan 8.310 nan 0.000 0.497 18 K N 1.728 122.136 120.400 0.013 0.000 2.613 18 K HA 0.589 4.909 4.320 -0.001 0.000 0.248 18 K C -1.267 175.331 176.600 -0.002 0.000 0.959 18 K CA -0.759 55.532 56.287 0.005 0.000 0.855 18 K CB 1.067 33.575 32.500 0.014 0.000 1.143 18 K HN 0.488 nan 8.250 nan 0.000 0.437 19 I N -0.803 119.761 120.570 -0.011 0.000 2.934 19 I HA 0.596 4.765 4.170 -0.001 0.000 0.306 19 I C -0.959 175.153 176.117 -0.008 0.000 1.110 19 I CA -0.781 60.507 61.300 -0.019 0.000 1.019 19 I CB 2.546 40.517 38.000 -0.048 0.000 1.227 19 I HN 0.265 nan 8.210 nan 0.000 0.434 20 S N 3.137 118.831 115.700 -0.010 0.000 2.502 20 S HA 0.796 5.265 4.470 -0.001 0.000 0.304 20 S C -0.459 174.131 174.600 -0.016 0.000 1.097 20 S CA -0.632 57.568 58.200 -0.001 0.000 1.045 20 S CB 1.938 65.142 63.200 0.006 0.000 1.019 20 S HN 0.719 nan 8.310 nan 0.000 0.481 21 V N -0.192 119.712 119.914 -0.016 0.000 3.040 21 V HA 1.006 5.125 4.120 -0.001 0.000 0.312 21 V C -0.007 176.076 176.094 -0.018 0.000 1.115 21 V CA -1.448 60.834 62.300 -0.031 0.000 0.998 21 V CB 1.196 32.985 31.823 -0.058 0.000 1.042 21 V HN 0.951 nan 8.190 nan 0.000 0.433 22 A N 1.828 124.635 122.820 -0.021 0.000 2.407 22 A HA 0.777 5.097 4.320 -0.001 0.000 0.248 22 A C 0.842 178.415 177.584 -0.018 0.000 1.082 22 A CA 0.128 52.157 52.037 -0.013 0.000 0.785 22 A CB 0.197 19.189 19.000 -0.013 0.000 1.020 22 A HN 2.376 nan 8.150 nan 0.000 0.489 23 A N 0.889 123.706 122.820 -0.006 0.000 2.548 23 A HA 0.460 4.780 4.320 -0.001 0.000 0.247 23 A C 1.610 179.184 177.584 -0.017 0.000 1.067 23 A CA 0.880 52.912 52.037 -0.008 0.000 0.757 23 A CB -0.965 18.040 19.000 0.008 0.000 0.996 23 A HN 2.754 nan 8.150 nan 0.000 0.504 24 G N 1.315 110.099 108.800 -0.028 0.000 2.176 24 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.253 24 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.253 24 G C 0.184 175.066 174.900 -0.030 0.000 0.979 24 G CA 0.488 45.573 45.100 -0.025 0.000 0.641 24 G HN 1.124 nan 8.290 nan 0.000 0.530 25 E N 0.959 121.137 120.200 -0.037 0.000 2.338 25 E HA 0.596 4.945 4.350 -0.001 0.000 0.272 25 E C 0.857 177.425 176.600 -0.053 0.000 1.029 25 E CA -0.053 56.322 56.400 -0.041 0.000 0.872 25 E CB 0.632 30.306 29.700 -0.043 0.000 1.015 25 E HN 0.745 nan 8.360 nan 0.000 0.417 26 A N 5.163 127.952 122.820 -0.051 0.000 2.477 26 A HA 0.291 4.610 4.320 -0.001 0.000 0.246 26 A C -0.217 177.307 177.584 -0.100 0.000 1.078 26 A CA -0.064 51.938 52.037 -0.058 0.000 0.770 26 A CB 0.089 19.062 19.000 -0.044 0.000 1.011 26 A HN 0.665 nan 8.150 nan 0.000 0.494 27 I N 2.133 122.623 120.570 -0.133 0.000 2.389 27 I HA 0.243 4.412 4.170 -0.001 0.000 0.288 27 I C -0.177 175.750 176.117 -0.316 0.000 0.999 27 I CA -0.037 61.093 61.300 -0.284 0.000 1.129 27 I CB 1.727 39.502 38.000 -0.375 0.000 1.288 27 I HN 0.682 nan 8.210 nan 0.000 0.444 28 E N 6.276 126.292 120.200 -0.307 0.000 2.081 28 E HA 0.343 4.693 4.350 -0.001 0.000 0.276 28 E C -1.310 175.150 176.600 -0.234 0.000 0.950 28 E CA -0.548 55.744 56.400 -0.180 0.000 0.776 28 E CB 1.156 30.800 29.700 -0.093 0.000 1.094 28 E HN 0.319 nan 8.360 nan 0.000 0.402 29 F N 2.459 122.412 119.950 0.005 0.000 2.390 29 F HA 0.189 4.716 4.527 0.000 0.000 0.361 29 F C 0.092 175.886 175.800 -0.011 0.000 1.124 29 F CA -0.717 57.295 58.000 0.020 0.000 1.149 29 F CB 0.754 39.776 39.000 0.036 0.000 1.160 29 F HN 0.129 nan 8.300 nan 0.000 0.501 30 V N 3.536 123.535 119.914 0.142 0.000 2.347 30 V HA 0.212 4.331 4.120 -0.001 0.000 0.280 30 V C 0.006 176.146 176.094 0.076 0.000 1.021 30 V CA -1.075 61.268 62.300 0.071 0.000 0.847 30 V CB 1.304 33.149 31.823 0.037 0.000 0.990 30 V HN 0.565 nan 8.190 nan 0.000 0.444 31 N N 3.995 122.727 118.700 0.054 0.000 2.438 31 N HA 0.049 4.788 4.740 -0.001 0.000 0.267 31 N C 0.530 176.129 175.510 0.147 0.000 1.222 31 N CA 0.533 53.638 53.050 0.091 0.000 0.930 31 N CB 0.560 39.029 38.487 -0.030 0.000 1.083 31 N HN 0.761 nan 8.380 nan 0.000 0.476 32 N N 2.675 121.528 118.700 0.255 0.000 2.677 32 N HA 0.365 5.105 4.740 -0.001 0.000 0.242 32 N C -1.219 174.498 175.510 0.344 0.000 1.044 32 N CA 0.390 53.583 53.050 0.238 0.000 0.934 32 N CB 0.529 39.081 38.487 0.108 0.000 1.595 32 N HN 0.488 nan 8.380 nan 0.000 0.459 33 A N -1.852 121.128 122.820 0.267 0.000 2.604 33 A HA 0.571 4.891 4.320 -0.001 0.000 0.295 33 A C 0.295 177.789 177.584 -0.150 0.000 1.067 33 A CA -0.248 51.751 52.037 -0.063 0.000 0.683 33 A CB 0.619 19.585 19.000 -0.057 0.000 1.281 33 A HN 0.775 nan 8.150 nan 0.000 0.407 34 G N -0.123 108.361 108.800 -0.528 0.000 2.179 34 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.257 34 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.257 34 G C 0.041 174.619 174.900 -0.537 0.000 1.010 34 G CA 0.827 45.679 45.100 -0.414 0.000 0.736 34 G HN 1.924 nan 8.290 nan 0.000 0.513 35 F N 0.015 119.774 119.950 -0.319 0.000 2.403 35 F HA 0.684 5.211 4.527 -0.001 0.000 0.320 35 F C -0.767 174.817 175.800 -0.360 0.000 1.176 35 F CA -3.149 54.501 58.000 -0.585 0.000 1.206 35 F CB -0.695 38.172 39.000 -0.223 0.000 1.235 35 F HN 0.039 nan 8.300 nan 0.000 0.565 36 P HA 0.126 nan 4.420 nan 0.000 0.268 36 P C -0.989 175.960 177.300 -0.586 0.000 1.205 36 P CA 0.278 63.164 63.100 -0.357 0.000 0.771 36 P CB 0.675 32.010 31.700 -0.608 0.000 0.858 37 H N 1.453 120.438 119.070 -0.141 0.000 2.894 37 H HA 0.419 4.975 4.556 -0.000 0.000 0.368 37 H C 0.293 175.597 175.328 -0.040 0.000 1.181 37 H CA -0.395 55.583 56.048 -0.117 0.000 1.146 37 H CB 2.312 32.056 29.762 -0.030 0.000 1.839 37 H HN 0.545 nan 8.280 nan 0.000 0.557 38 N N 0.349 119.140 118.700 0.152 0.000 2.831 38 N HA 0.386 5.126 4.740 -0.001 0.000 0.276 38 N C -1.260 174.315 175.510 0.109 0.000 1.416 38 N CA -0.756 52.416 53.050 0.203 0.000 0.799 38 N CB 1.345 39.991 38.487 0.265 0.000 1.554 38 N HN 0.494 nan 8.380 nan 0.000 0.541 39 I N 0.505 121.109 120.570 0.057 0.000 2.466 39 I HA 0.325 4.495 4.170 -0.001 0.000 0.279 39 I C -1.081 174.930 176.117 -0.176 0.000 1.033 39 I CA -0.860 60.370 61.300 -0.117 0.000 1.123 39 I CB 1.755 39.548 38.000 -0.344 0.000 1.237 39 I HN 0.188 nan 8.210 nan 0.000 0.460 40 V N 6.267 125.969 119.914 -0.353 0.000 2.384 40 V HA 0.395 4.515 4.120 -0.001 0.000 0.287 40 V C -0.226 175.581 176.094 -0.477 0.000 1.020 40 V CA -0.575 61.472 62.300 -0.422 0.000 0.850 40 V CB 1.378 32.761 31.823 -0.734 0.000 0.987 40 V HN 0.332 nan 8.190 nan 0.000 0.436 41 F N 2.617 122.457 119.950 -0.185 0.000 2.427 41 F HA 0.282 4.808 4.527 -0.001 0.000 0.352 41 F C 0.836 176.638 175.800 0.004 0.000 1.100 41 F CA -0.190 57.780 58.000 -0.049 0.000 1.191 41 F CB 0.655 39.683 39.000 0.046 0.000 1.128 41 F HN 0.451 nan 8.300 nan 0.000 0.533 42 D N 3.388 123.936 120.400 0.246 0.000 2.339 42 D HA -0.002 4.638 4.640 -0.001 0.000 0.256 42 D C 1.062 177.486 176.300 0.206 0.000 1.214 42 D CA -0.083 54.097 54.000 0.301 0.000 0.877 42 D CB 0.752 41.738 40.800 0.310 0.000 1.111 42 D HN 0.760 nan 8.370 nan 0.000 0.478 43 E N 2.252 122.553 120.200 0.169 0.000 2.333 43 E HA -0.174 4.176 4.350 -0.001 0.000 0.198 43 E C 0.109 176.750 176.600 0.070 0.000 1.007 43 E CA 0.764 57.227 56.400 0.105 0.000 0.845 43 E CB 0.150 29.901 29.700 0.085 0.000 0.766 43 E HN 0.349 nan 8.360 nan 0.000 0.507 44 D N 0.649 121.094 120.400 0.076 0.000 2.339 44 D HA 0.136 4.776 4.640 -0.001 0.000 0.217 44 D C 0.241 176.561 176.300 0.034 0.000 1.050 44 D CA 0.530 54.557 54.000 0.044 0.000 0.856 44 D CB 1.030 41.853 40.800 0.038 0.000 0.922 44 D HN 0.290 nan 8.370 nan 0.000 0.518 45 A N 0.839 123.689 122.820 0.051 0.000 3.176 45 A HA 0.435 4.755 4.320 -0.001 0.000 0.265 45 A C -0.063 177.521 177.584 -0.001 0.000 0.936 45 A CA -0.474 51.582 52.037 0.032 0.000 1.033 45 A CB 0.061 19.101 19.000 0.065 0.000 1.158 45 A HN -0.007 nan 8.150 nan 0.000 0.485 46 V N -3.400 116.472 119.914 -0.070 0.000 3.040 46 V HA 0.807 4.926 4.120 -0.001 0.000 0.312 46 V C -3.087 172.835 176.094 -0.286 0.000 1.115 46 V CA -2.616 59.533 62.300 -0.252 0.000 0.998 46 V CB 1.161 32.903 31.823 -0.135 0.000 1.042 46 V HN 0.189 nan 8.190 nan 0.000 0.433 47 P HA 0.376 nan 4.420 nan 0.000 0.270 47 P C -0.171 177.047 177.300 -0.137 0.000 1.223 47 P CA 0.166 63.123 63.100 -0.238 0.000 0.785 47 P CB 0.286 31.843 31.700 -0.238 0.000 0.923 48 A N 1.476 124.247 122.820 -0.081 0.000 2.498 48 A HA 0.427 4.747 4.320 -0.001 0.000 0.239 48 A C 1.438 178.999 177.584 -0.038 0.000 1.068 48 A CA 0.670 52.678 52.037 -0.048 0.000 0.766 48 A CB -1.332 17.648 19.000 -0.032 0.000 1.003 48 A HN 0.900 nan 8.150 nan 0.000 0.497 49 G N 0.550 109.334 108.800 -0.027 0.000 2.157 49 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.248 49 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.248 49 G C 0.102 174.993 174.900 -0.015 0.000 0.979 49 G CA 0.164 45.255 45.100 -0.016 0.000 0.650 49 G HN 1.424 nan 8.290 nan 0.000 0.529 50 V N 1.311 121.209 119.914 -0.026 0.000 2.398 50 V HA 0.498 4.618 4.120 -0.001 0.000 0.286 50 V C -0.103 175.983 176.094 -0.014 0.000 1.026 50 V CA -0.665 61.625 62.300 -0.016 0.000 0.868 50 V CB 1.827 33.634 31.823 -0.027 0.000 0.982 50 V HN 0.324 nan 8.190 nan 0.000 0.443 51 D N 4.129 124.521 120.400 -0.012 0.000 2.365 51 D HA 0.349 4.989 4.640 -0.001 0.000 0.237 51 D C 0.905 177.196 176.300 -0.016 0.000 1.190 51 D CA 0.168 54.162 54.000 -0.010 0.000 0.867 51 D CB 1.819 42.612 40.800 -0.012 0.000 1.050 51 D HN 0.572 nan 8.370 nan 0.000 0.491 52 A N 4.197 127.026 122.820 0.015 0.000 1.969 52 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 52 A C 1.654 179.268 177.584 0.051 0.000 1.169 52 A CA 1.131 53.201 52.037 0.054 0.000 0.635 52 A CB -0.079 18.998 19.000 0.128 0.000 0.810 52 A HN 0.541 nan 8.150 nan 0.000 0.445 53 D N 0.232 120.652 120.400 0.034 0.000 2.178 53 D HA 0.005 4.645 4.640 -0.001 0.000 0.202 53 D C 2.171 178.475 176.300 0.005 0.000 0.974 53 D CA 1.301 55.317 54.000 0.027 0.000 0.841 53 D CB -0.441 40.369 40.800 0.016 0.000 0.953 53 D HN 0.423 nan 8.370 nan 0.000 0.478 54 A N 1.220 124.030 122.820 -0.016 0.000 1.908 54 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 54 A C 2.195 179.757 177.584 -0.037 0.000 1.181 54 A CA 1.346 53.367 52.037 -0.026 0.000 0.627 54 A CB -0.761 18.218 19.000 -0.035 0.000 0.818 54 A HN 0.434 nan 8.150 nan 0.000 0.445 55 I N -3.288 117.224 120.570 -0.097 0.000 3.793 55 I HA 0.168 4.337 4.170 -0.001 0.000 0.315 55 I C 0.437 176.580 176.117 0.043 0.000 1.275 55 I CA -0.215 60.997 61.300 -0.147 0.000 1.214 55 I CB -0.073 37.625 38.000 -0.504 0.000 1.018 55 I HN -0.037 nan 8.210 nan 0.000 0.439 56 S N 0.489 116.273 115.700 0.141 0.000 2.614 56 S HA 0.332 4.801 4.470 -0.001 0.000 0.265 56 S C -0.632 174.067 174.600 0.166 0.000 1.303 56 S CA -0.148 58.195 58.200 0.238 0.000 1.000 56 S CB 1.008 64.292 63.200 0.139 0.000 0.935 56 S HN 0.386 nan 8.310 nan 0.000 0.551 62 Y N 0.664 121.003 120.300 0.065 0.000 2.497 62 Y HA 0.289 4.839 4.550 -0.001 0.000 0.334 62 Y C 0.512 176.504 175.900 0.155 0.000 1.199 62 Y CA -0.197 57.964 58.100 0.100 0.000 1.425 62 Y CB 0.335 38.821 38.460 0.044 0.000 1.291 62 Y HN 0.218 nan 8.280 nan 0.000 0.562 63 L N 4.768 126.145 121.223 0.256 0.000 2.255 63 L HA 0.305 4.645 4.340 -0.001 0.000 0.289 63 L C 0.838 177.705 176.870 -0.004 0.000 1.046 63 L CA -0.184 54.720 54.840 0.108 0.000 0.816 63 L CB 0.551 42.640 42.059 0.050 0.000 1.197 63 L HN 0.640 nan 8.230 nan 0.000 0.427 64 N N 0.576 119.241 118.700 -0.059 0.000 2.322 64 N HA 0.070 4.810 4.740 -0.001 0.000 0.181 64 N C -0.205 175.051 175.510 -0.422 0.000 1.088 64 N CA 0.108 53.085 53.050 -0.122 0.000 0.885 64 N CB 0.958 39.446 38.487 0.002 0.000 1.013 64 N HN 0.438 nan 8.380 nan 0.000 0.472 65 S N 0.412 115.794 115.700 -0.529 0.000 2.526 65 S HA 0.254 4.724 4.470 -0.001 0.000 0.293 65 S C -0.169 174.006 174.600 -0.707 0.000 1.092 65 S CA -0.769 57.085 58.200 -0.576 0.000 0.980 65 S CB 2.877 65.932 63.200 -0.242 0.000 1.048 65 S HN 0.014 nan 8.310 nan 0.000 0.483 66 K N 0.711 120.741 120.400 -0.617 0.000 2.489 66 K HA 0.303 4.623 4.320 -0.001 0.000 0.278 66 K C 1.230 177.754 176.600 -0.126 0.000 1.000 66 K CA 1.287 57.429 56.287 -0.242 0.000 1.012 66 K CB -0.099 32.438 32.500 0.063 0.000 0.903 66 K HN 0.987 nan 8.250 nan 0.000 0.485 67 G N 2.803 111.563 108.800 -0.066 0.000 2.234 67 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.235 67 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.235 67 G C -0.259 174.609 174.900 -0.053 0.000 0.997 67 G CA 0.032 45.109 45.100 -0.039 0.000 0.623 67 G HN 0.697 nan 8.290 nan 0.000 0.514 68 E N 1.369 121.515 120.200 -0.090 0.000 2.465 68 E HA 0.400 4.749 4.350 -0.001 0.000 0.260 68 E C -0.243 176.318 176.600 -0.065 0.000 0.980 68 E CA 0.929 57.279 56.400 -0.085 0.000 0.927 68 E CB 0.425 30.057 29.700 -0.114 0.000 0.934 68 E HN 0.196 nan 8.360 nan 0.000 0.459 69 T N 2.343 116.864 114.554 -0.056 0.000 2.879 69 T HA 0.330 4.679 4.350 -0.001 0.000 0.290 69 T C -0.677 173.999 174.700 -0.039 0.000 0.993 69 T CA -0.648 61.438 62.100 -0.023 0.000 0.975 69 T CB 1.303 70.169 68.868 -0.003 0.000 0.981 69 T HN 0.100 nan 8.240 nan 0.000 0.439 70 V N 3.755 123.662 119.914 -0.012 0.000 2.435 70 V HA 0.583 4.703 4.120 -0.001 0.000 0.290 70 V C -0.214 175.984 176.094 0.173 0.000 1.030 70 V CA -0.649 61.649 62.300 -0.004 0.000 0.881 70 V CB 1.808 33.527 31.823 -0.174 0.000 0.983 70 V HN 0.697 nan 8.190 nan 0.000 0.445 71 V N 5.995 125.988 119.914 0.132 0.000 2.495 71 V HA 0.689 4.809 4.120 -0.001 0.000 0.298 71 V C -0.215 175.970 176.094 0.151 0.000 1.031 71 V CA -0.779 61.597 62.300 0.125 0.000 0.871 71 V CB 1.954 33.806 31.823 0.048 0.000 0.988 71 V HN 0.765 nan 8.190 nan 0.000 0.432 72 R N 3.254 123.858 120.500 0.174 0.000 2.744 72 R HA 0.642 4.981 4.340 -0.001 0.000 0.279 72 R C -1.086 175.239 176.300 0.043 0.000 0.977 72 R CA -0.853 55.329 56.100 0.136 0.000 0.906 72 R CB 2.546 32.998 30.300 0.252 0.000 1.197 72 R HN 0.634 nan 8.270 nan 0.000 0.463 73 K N 2.410 122.807 120.400 -0.005 0.000 2.345 73 K HA 0.552 4.871 4.320 -0.001 0.000 0.255 73 K C -0.485 176.069 176.600 -0.077 0.000 0.934 73 K CA -0.622 55.641 56.287 -0.040 0.000 0.801 73 K CB 2.166 34.649 32.500 -0.028 0.000 1.137 73 K HN 0.278 nan 8.250 nan 0.000 0.424 74 L N 1.090 122.242 121.223 -0.117 0.000 2.325 74 L HA 0.327 4.667 4.340 -0.001 0.000 0.278 74 L C 0.968 177.796 176.870 -0.070 0.000 1.023 74 L CA -0.301 54.440 54.840 -0.165 0.000 0.811 74 L CB 1.856 43.676 42.059 -0.399 0.000 1.249 74 L HN 0.706 nan 8.230 nan 0.000 0.431 75 S N -0.032 115.661 115.700 -0.013 0.000 2.591 75 S HA 0.088 4.558 4.470 -0.001 0.000 0.235 75 S C 0.706 175.341 174.600 0.059 0.000 1.074 75 S CA 0.134 58.345 58.200 0.017 0.000 0.925 75 S CB 0.436 63.643 63.200 0.012 0.000 0.818 75 S HN 0.704 nan 8.310 nan 0.000 0.535 76 T N 4.662 119.287 114.554 0.118 0.000 2.794 76 T HA 0.405 4.755 4.350 -0.001 0.000 0.296 76 T C -2.657 172.154 174.700 0.185 0.000 0.949 76 T CA -0.876 61.300 62.100 0.128 0.000 1.101 76 T CB 1.234 70.168 68.868 0.110 0.000 0.905 76 T HN 0.240 nan 8.240 nan 0.000 0.516 77 P HA 0.485 nan 4.420 nan 0.000 0.269 77 P C 0.415 177.789 177.300 0.123 0.000 1.209 77 P CA 0.338 63.513 63.100 0.124 0.000 0.776 77 P CB 0.608 32.349 31.700 0.068 0.000 0.876 78 G N -0.297 108.593 108.800 0.151 0.000 2.340 78 G HA2 0.183 4.143 3.960 -0.001 0.000 0.282 78 G HA3 0.183 4.143 3.960 -0.001 0.000 0.282 78 G C -1.750 173.237 174.900 0.145 0.000 1.312 78 G CA -0.725 44.417 45.100 0.069 0.000 0.942 78 G HN 0.414 nan 8.290 nan 0.000 0.495 79 V N 0.422 120.354 119.914 0.030 0.000 2.483 79 V HA 0.688 4.807 4.120 -0.001 0.000 0.295 79 V C -1.082 175.027 176.094 0.024 0.000 1.035 79 V CA -0.553 61.812 62.300 0.109 0.000 0.896 79 V CB 1.293 33.149 31.823 0.055 0.000 0.986 79 V HN 0.610 nan 8.190 nan 0.000 0.447 80 Y N 2.021 122.379 120.300 0.097 0.000 2.331 80 Y HA 0.676 5.225 4.550 -0.001 0.000 0.334 80 Y C 0.702 176.665 175.900 0.104 0.000 0.960 80 Y CA -0.668 57.531 58.100 0.165 0.000 1.130 80 Y CB 2.019 40.659 38.460 0.301 0.000 1.164 80 Y HN 0.721 nan 8.280 nan 0.000 0.458 81 G N 2.010 110.931 108.800 0.202 0.000 2.377 81 G HA2 0.574 4.533 3.960 -0.001 0.000 0.299 81 G HA3 0.574 4.533 3.960 -0.001 0.000 0.299 81 G C -1.263 173.652 174.900 0.023 0.000 1.150 81 G CA -0.487 44.675 45.100 0.102 0.000 0.847 81 G HN 0.436 nan 8.290 nan 0.000 0.501 82 V N 2.143 121.976 119.914 -0.134 0.000 2.789 82 V HA 0.686 4.806 4.120 -0.001 0.000 0.311 82 V C -0.811 175.218 176.094 -0.108 0.000 1.073 82 V CA -0.701 61.363 62.300 -0.394 0.000 0.921 82 V CB 1.398 32.738 31.823 -0.805 0.000 1.009 82 V HN 0.888 nan 8.190 nan 0.000 0.426 83 Y N 1.031 121.277 120.300 -0.090 0.000 2.644 83 Y HA 0.811 5.360 4.550 -0.001 0.000 0.338 83 Y C -0.480 175.567 175.900 0.244 0.000 1.119 83 Y CA -1.562 56.620 58.100 0.136 0.000 1.060 83 Y CB 1.275 39.793 38.460 0.097 0.000 1.294 83 Y HN 0.673 nan 8.280 nan 0.000 0.472 84 C N 2.531 122.105 119.300 0.456 0.000 2.281 84 C HA 0.405 4.865 4.460 -0.001 0.000 0.325 84 C C 1.204 176.371 174.990 0.295 0.000 1.282 84 C CA -0.148 59.025 59.018 0.258 0.000 1.640 84 C CB -0.192 27.645 27.740 0.161 0.000 2.288 84 C HN 1.043 nan 8.230 nan 0.000 0.507 85 E N 4.134 124.473 120.200 0.231 0.000 2.051 85 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 85 E C -0.531 176.143 176.600 0.123 0.000 0.991 85 E CA 1.606 58.164 56.400 0.264 0.000 0.799 85 E CB -0.471 29.364 29.700 0.224 0.000 0.748 85 E HN 0.720 nan 8.360 nan 0.000 0.449 86 P HA -0.142 nan 4.420 nan 0.000 0.222 86 P C 0.244 177.446 177.300 -0.164 0.000 1.147 86 P CA 1.511 64.498 63.100 -0.189 0.000 0.790 86 P CB -0.019 31.400 31.700 -0.469 0.000 0.780 87 H N -1.678 117.443 119.070 0.086 0.000 2.674 87 H HA 0.437 4.993 4.556 -0.001 0.000 0.274 87 H C 1.822 177.199 175.328 0.080 0.000 1.121 87 H CA -0.004 56.082 56.048 0.064 0.000 1.132 87 H CB 0.420 30.216 29.762 0.057 0.000 1.606 87 H HN 0.025 nan 8.280 nan 0.000 0.558 88 A N 0.717 123.650 122.820 0.189 0.000 1.940 88 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 88 A C 2.525 180.158 177.584 0.082 0.000 1.176 88 A CA 1.699 53.820 52.037 0.139 0.000 0.631 88 A CB -0.975 18.064 19.000 0.065 0.000 0.814 88 A HN 0.519 nan 8.150 nan 0.000 0.446 89 G N -1.183 107.660 108.800 0.071 0.000 2.534 89 G HA2 0.155 4.115 3.960 -0.001 0.000 0.217 89 G HA3 0.155 4.115 3.960 -0.001 0.000 0.217 89 G C 1.338 176.268 174.900 0.050 0.000 1.128 89 G CA 0.997 46.125 45.100 0.047 0.000 0.784 89 G HN 0.811 nan 8.290 nan 0.000 0.542 90 A N -0.542 122.321 122.820 0.072 0.000 2.251 90 A HA 0.495 4.815 4.320 -0.001 0.000 0.209 90 A C 1.873 179.482 177.584 0.041 0.000 1.187 90 A CA 1.232 53.296 52.037 0.044 0.000 0.823 90 A CB -0.215 18.800 19.000 0.025 0.000 0.846 90 A HN 1.464 nan 8.150 nan 0.000 0.486 91 G N -1.507 107.331 108.800 0.064 0.000 2.144 91 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.218 91 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.218 91 G C 0.209 175.176 174.900 0.111 0.000 0.988 91 G CA 0.170 45.312 45.100 0.070 0.000 0.659 91 G HN 0.523 nan 8.290 nan 0.000 0.522 92 M N 1.302 120.987 119.600 0.141 0.000 2.725 92 M HA 0.488 4.967 4.480 -0.001 0.000 0.322 92 M C 0.008 176.546 176.300 0.396 0.000 1.393 92 M CA 0.347 55.760 55.300 0.188 0.000 1.452 92 M CB -0.292 32.357 32.600 0.082 0.000 1.242 92 M HN 0.179 nan 8.290 nan 0.000 0.487 93 K N 4.576 125.220 120.400 0.406 0.000 2.508 93 K HA 0.769 5.088 4.320 -0.001 0.000 0.260 93 K C -1.069 175.631 176.600 0.167 0.000 0.949 93 K CA -0.861 55.612 56.287 0.310 0.000 0.834 93 K CB 2.704 35.307 32.500 0.172 0.000 1.365 93 K HN 0.688 nan 8.250 nan 0.000 0.437 94 M N -1.512 118.022 119.600 -0.110 0.000 2.683 94 M HA 0.558 5.038 4.480 -0.001 0.000 0.274 94 M C -1.456 174.770 176.300 -0.124 0.000 1.272 94 M CA -0.565 54.638 55.300 -0.162 0.000 0.833 94 M CB 2.527 34.881 32.600 -0.409 0.000 1.708 94 M HN 0.331 nan 8.290 nan 0.000 0.463 95 T N 1.948 116.466 114.554 -0.060 0.000 2.848 95 T HA 0.708 5.057 4.350 -0.001 0.000 0.285 95 T C -0.930 173.780 174.700 0.015 0.000 0.995 95 T CA -0.473 61.628 62.100 0.002 0.000 0.970 95 T CB 1.272 70.156 68.868 0.025 0.000 0.976 95 T HN 0.561 nan 8.240 nan 0.000 0.441 96 I N 2.530 123.146 120.570 0.077 0.000 2.406 96 I HA 0.370 4.540 4.170 -0.001 0.000 0.290 96 I C 0.071 176.280 176.117 0.153 0.000 0.999 96 I CA -0.623 60.724 61.300 0.080 0.000 1.124 96 I CB 2.010 40.052 38.000 0.070 0.000 1.289 96 I HN 0.472 nan 8.210 nan 0.000 0.441 97 T N 5.680 120.294 114.554 0.099 0.000 2.758 97 T HA 0.432 4.781 4.350 -0.001 0.000 0.285 97 T C -0.180 174.577 174.700 0.094 0.000 0.981 97 T CA -0.416 61.757 62.100 0.121 0.000 0.965 97 T CB 1.489 70.401 68.868 0.073 0.000 0.927 97 T HN 0.147 nan 8.240 nan 0.000 0.448 98 V N 4.650 124.650 119.914 0.142 0.000 2.427 98 V HA 0.405 4.524 4.120 -0.001 0.000 0.286 98 V C 0.102 176.244 176.094 0.080 0.000 1.034 98 V CA -0.614 61.737 62.300 0.085 0.000 0.893 98 V CB 1.548 33.436 31.823 0.108 0.000 0.982 98 V HN 0.835 nan 8.190 nan 0.000 0.452 99 Q N 0.000 119.826 119.800 0.044 0.000 2.315 99 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 99 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 99 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 99 Q HN 0.000 nan 8.270 nan 0.000 0.481