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 3q2t_1_D DATA FIRST_RESID 81 DATA SEQUENCE IALYIGNLTW WTTDEDLTEA VHSLGVNDIL EIKFFENRAN GQSKGFALVG DATA SEQUENCE VGSEASSKKL MDLLPKRELH GQNPVVTPVN KQFLSQFEMQ SR 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 81 I HA 0.000 nan 4.170 nan 0.000 0.288 81 I C 0.000 176.112 176.117 -0.009 0.000 1.063 81 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 81 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 82 A N 4.704 127.512 122.820 -0.021 0.000 2.599 82 A HA 1.002 5.320 4.320 -0.003 0.000 0.290 82 A C -2.037 175.512 177.584 -0.057 0.000 1.101 82 A CA -0.545 51.477 52.037 -0.025 0.000 0.674 82 A CB 1.862 20.851 19.000 -0.018 0.000 1.277 82 A HN 0.531 nan 8.150 nan 0.000 0.419 83 L N -0.981 120.217 121.223 -0.042 0.000 2.503 83 L HA 0.577 4.915 4.340 -0.003 0.000 0.248 83 L C -1.349 175.565 176.870 0.073 0.000 1.126 83 L CA -0.319 54.489 54.840 -0.054 0.000 0.929 83 L CB 1.287 43.342 42.059 -0.007 0.000 1.544 83 L HN 0.857 nan 8.230 nan 0.000 0.404 84 Y N 1.600 121.917 120.300 0.028 0.000 2.346 84 Y HA 0.507 5.055 4.550 -0.003 0.000 0.332 84 Y C -0.268 175.624 175.900 -0.014 0.000 0.985 84 Y CA -1.038 57.098 58.100 0.059 0.000 1.112 84 Y CB 2.356 40.935 38.460 0.199 0.000 1.170 84 Y HN 0.181 nan 8.280 nan 0.000 0.447 85 I N 2.728 123.317 120.570 0.032 0.000 2.493 85 I HA 0.725 4.893 4.170 -0.003 0.000 0.298 85 I C 0.324 176.250 176.117 -0.319 0.000 0.998 85 I CA -0.454 60.794 61.300 -0.086 0.000 1.137 85 I CB 1.234 39.185 38.000 -0.082 0.000 1.310 85 I HN 0.736 nan 8.210 nan 0.000 0.445 86 G N 2.538 111.187 108.800 -0.251 0.000 2.663 86 G HA2 0.308 4.266 3.960 -0.003 0.000 0.299 86 G HA3 0.308 4.266 3.960 -0.003 0.000 0.299 86 G C -0.272 174.626 174.900 -0.003 0.000 1.372 86 G CA -0.718 44.185 45.100 -0.329 0.000 0.781 86 G HN 0.753 nan 8.290 nan 0.000 0.491 87 N N -1.488 117.249 118.700 0.062 0.000 2.758 87 N HA -0.186 4.553 4.740 -0.003 0.000 0.248 87 N C -0.588 174.932 175.510 0.017 0.000 1.076 87 N CA 0.640 53.734 53.050 0.073 0.000 0.696 87 N CB -0.961 37.585 38.487 0.098 0.000 0.979 87 N HN 0.546 nan 8.380 nan 0.000 0.550 88 L N -1.288 119.932 121.223 -0.006 0.000 2.341 88 L HA 0.605 4.943 4.340 -0.003 0.000 0.267 88 L C 1.056 177.814 176.870 -0.186 0.000 1.009 88 L CA -0.875 53.927 54.840 -0.063 0.000 0.819 88 L CB 0.623 42.680 42.059 -0.004 0.000 1.323 88 L HN 0.087 nan 8.230 nan 0.000 0.425 89 T N -1.817 112.450 114.554 -0.478 0.000 2.855 89 T HA -0.005 4.343 4.350 -0.003 0.000 0.322 89 T C 0.971 175.209 174.700 -0.769 0.000 1.088 89 T CA 0.117 61.587 62.100 -1.049 0.000 1.104 89 T CB 0.322 67.660 68.868 -2.550 0.000 0.996 89 T HN 0.867 nan 8.240 nan 0.000 0.549 90 W N 0.741 121.711 121.300 -0.551 0.000 2.961 90 W HA 0.154 4.812 4.660 -0.003 0.000 0.240 90 W C 0.530 176.984 176.519 -0.108 0.000 1.305 90 W CA -0.525 56.699 57.345 -0.202 0.000 1.465 90 W CB -1.185 28.252 29.460 -0.038 0.000 1.135 90 W HN 0.924 nan 8.180 nan 0.000 0.688 91 W N 1.353 122.406 121.300 -0.412 0.000 3.123 91 W HA 0.456 5.114 4.660 -0.003 0.000 0.383 91 W C -0.386 175.967 176.519 -0.278 0.000 1.102 91 W CA -0.978 56.147 57.345 -0.367 0.000 1.865 91 W CB -0.993 28.087 29.460 -0.632 0.000 1.111 91 W HN -0.420 nan 8.180 nan 0.000 0.621 92 T N 2.608 116.968 114.554 -0.324 0.000 2.737 92 T HA 0.295 4.644 4.350 -0.003 0.000 0.296 92 T C 0.459 175.163 174.700 0.007 0.000 0.922 92 T CA 0.274 62.354 62.100 -0.034 0.000 1.079 92 T CB 0.837 69.724 68.868 0.031 0.000 0.892 92 T HN 0.198 nan 8.240 nan 0.000 0.514 93 T N 0.069 114.662 114.554 0.066 0.000 2.925 93 T HA 0.270 4.618 4.350 -0.003 0.000 0.285 93 T C 1.412 176.183 174.700 0.119 0.000 1.021 93 T CA -0.914 61.173 62.100 -0.021 0.000 1.042 93 T CB 1.359 70.229 68.868 0.002 0.000 1.037 93 T HN 0.614 nan 8.240 nan 0.000 0.481 94 D N 1.681 122.163 120.400 0.137 0.000 2.133 94 D HA -0.304 4.334 4.640 -0.003 0.000 0.192 94 D C 1.277 177.648 176.300 0.118 0.000 1.001 94 D CA 1.922 56.054 54.000 0.220 0.000 0.844 94 D CB -0.189 40.717 40.800 0.177 0.000 0.944 94 D HN 0.792 nan 8.370 nan 0.000 0.447 95 E N 1.526 121.768 120.200 0.071 0.000 2.007 95 E HA -0.224 4.124 4.350 -0.003 0.000 0.194 95 E C 1.696 178.329 176.600 0.054 0.000 0.999 95 E CA 2.129 58.558 56.400 0.047 0.000 0.811 95 E CB -0.126 29.592 29.700 0.029 0.000 0.762 95 E HN 0.441 nan 8.360 nan 0.000 0.450 96 D N 0.221 120.662 120.400 0.069 0.000 2.371 96 D HA -0.149 4.490 4.640 -0.003 0.000 0.221 96 D C 1.947 178.290 176.300 0.073 0.000 0.986 96 D CA 0.363 54.406 54.000 0.071 0.000 0.899 96 D CB -0.227 40.633 40.800 0.100 0.000 0.902 96 D HN 0.373 nan 8.370 nan 0.000 0.530 97 L N -0.117 121.163 121.223 0.094 0.000 2.084 97 L HA -0.062 4.276 4.340 -0.003 0.000 0.202 97 L C 1.961 178.871 176.870 0.068 0.000 1.074 97 L CA 1.152 56.045 54.840 0.088 0.000 0.757 97 L CB -0.602 41.535 42.059 0.131 0.000 0.918 97 L HN -0.074 nan 8.230 nan 0.000 0.444 98 T N -0.173 114.422 114.554 0.067 0.000 2.751 98 T HA -0.321 4.028 4.350 -0.003 0.000 0.268 98 T C 1.636 176.381 174.700 0.075 0.000 1.045 98 T CA 1.993 64.127 62.100 0.057 0.000 1.142 98 T CB -0.317 68.573 68.868 0.038 0.000 0.851 98 T HN 0.498 nan 8.240 nan 0.000 0.474 99 E N 0.683 120.922 120.200 0.067 0.000 2.110 99 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 99 E C 2.409 179.087 176.600 0.129 0.000 0.988 99 E CA 1.001 57.464 56.400 0.105 0.000 0.804 99 E CB -0.214 29.527 29.700 0.068 0.000 0.745 99 E HN 0.527 nan 8.360 nan 0.000 0.458 100 A N 1.120 123.982 122.820 0.069 0.000 1.865 100 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 100 A C 2.485 180.093 177.584 0.039 0.000 1.191 100 A CA 2.121 54.181 52.037 0.038 0.000 0.623 100 A CB -1.140 17.870 19.000 0.016 0.000 0.826 100 A HN 0.352 nan 8.150 nan 0.000 0.444 101 V N -1.879 118.067 119.914 0.054 0.000 2.515 101 V HA -0.245 3.873 4.120 -0.003 0.000 0.250 101 V C 2.341 178.471 176.094 0.059 0.000 1.058 101 V CA 2.727 65.053 62.300 0.044 0.000 1.064 101 V CB -1.484 30.366 31.823 0.045 0.000 0.675 101 V HN 0.766 nan 8.190 nan 0.000 0.461 102 H N 1.417 120.488 119.070 0.002 0.000 2.489 102 H HA -0.089 4.466 4.556 -0.003 0.000 0.293 102 H C 2.346 177.674 175.328 -0.001 0.000 1.066 102 H CA 1.748 57.797 56.048 0.002 0.000 1.305 102 H CB -0.212 29.553 29.762 0.004 0.000 1.386 102 H HN 0.642 nan 8.280 nan 0.000 0.551 103 S N -0.548 115.085 115.700 -0.112 0.000 2.377 103 S HA -0.069 4.399 4.470 -0.003 0.000 0.223 103 S C 1.958 176.484 174.600 -0.122 0.000 1.030 103 S CA 0.822 58.930 58.200 -0.154 0.000 0.970 103 S CB -0.300 62.871 63.200 -0.048 0.000 0.830 103 S HN 0.317 nan 8.310 nan 0.000 0.473 104 L N 1.843 123.025 121.223 -0.068 0.000 2.201 104 L HA 0.274 4.612 4.340 -0.003 0.000 0.212 104 L C 1.650 178.482 176.870 -0.064 0.000 1.105 104 L CA 1.369 56.179 54.840 -0.051 0.000 0.775 104 L CB -1.695 40.349 42.059 -0.024 0.000 0.913 104 L HN 0.694 nan 8.230 nan 0.000 0.440 105 G N -0.990 107.760 108.800 -0.083 0.000 2.851 105 G HA2 -0.101 3.858 3.960 -0.003 0.000 0.272 105 G HA3 -0.101 3.858 3.960 -0.003 0.000 0.272 105 G C 0.540 175.430 174.900 -0.017 0.000 1.100 105 G CA 0.427 45.478 45.100 -0.082 0.000 1.197 105 G HN 0.388 nan 8.290 nan 0.000 0.561 106 V N -2.731 117.193 119.914 0.016 0.000 2.950 106 V HA 0.351 4.469 4.120 -0.003 0.000 0.231 106 V C 1.651 177.770 176.094 0.042 0.000 1.205 106 V CA 1.397 63.711 62.300 0.024 0.000 1.239 106 V CB -0.281 31.553 31.823 0.019 0.000 1.050 106 V HN 1.091 nan 8.190 nan 0.000 0.498 107 N N 0.550 119.289 118.700 0.064 0.000 2.936 107 N HA -0.219 4.519 4.740 -0.003 0.000 0.236 107 N C 0.510 176.043 175.510 0.037 0.000 0.930 107 N CA 1.460 54.548 53.050 0.064 0.000 0.966 107 N CB -1.978 36.553 38.487 0.073 0.000 1.090 107 N HN 0.675 nan 8.380 nan 0.000 0.592 108 D N 1.149 121.567 120.400 0.029 0.000 2.317 108 D HA 0.060 4.698 4.640 -0.003 0.000 0.211 108 D C 1.210 177.521 176.300 0.017 0.000 0.966 108 D CA 0.063 54.075 54.000 0.020 0.000 0.876 108 D CB -0.045 40.764 40.800 0.015 0.000 0.927 108 D HN 0.690 nan 8.370 nan 0.000 0.519 109 I N -0.551 120.031 120.570 0.021 0.000 3.192 109 I HA -0.183 3.985 4.170 -0.003 0.000 0.314 109 I C 0.816 176.941 176.117 0.014 0.000 1.243 109 I CA -0.166 61.144 61.300 0.018 0.000 1.404 109 I CB 0.368 38.381 38.000 0.022 0.000 1.374 109 I HN -0.264 nan 8.210 nan 0.000 0.522 110 L N 5.287 126.517 121.223 0.011 0.000 2.071 110 L HA 0.245 4.583 4.340 -0.003 0.000 0.201 110 L C 1.044 177.919 176.870 0.008 0.000 1.076 110 L CA 1.601 56.446 54.840 0.009 0.000 0.755 110 L CB -0.437 41.626 42.059 0.007 0.000 0.915 110 L HN 0.979 nan 8.230 nan 0.000 0.445 111 E N -1.408 118.797 120.200 0.007 0.000 2.412 111 E HA 0.525 4.873 4.350 -0.003 0.000 0.279 111 E C -1.433 175.168 176.600 0.002 0.000 0.984 111 E CA -0.587 55.817 56.400 0.006 0.000 0.788 111 E CB 1.652 31.353 29.700 0.001 0.000 1.277 111 E HN 0.006 nan 8.360 nan 0.000 0.455 112 I N 1.669 122.241 120.570 0.003 0.000 2.608 112 I HA 0.485 4.653 4.170 -0.003 0.000 0.295 112 I C -0.750 175.349 176.117 -0.030 0.000 1.049 112 I CA -1.091 60.198 61.300 -0.019 0.000 1.063 112 I CB 2.141 40.148 38.000 0.010 0.000 1.248 112 I HN 0.320 nan 8.210 nan 0.000 0.424 113 K N 5.703 126.029 120.400 -0.124 0.000 2.613 113 K HA 0.452 4.770 4.320 -0.003 0.000 0.248 113 K C -1.481 174.896 176.600 -0.372 0.000 0.959 113 K CA -0.497 55.683 56.287 -0.178 0.000 0.855 113 K CB 1.344 33.710 32.500 -0.225 0.000 1.143 113 K HN 0.347 nan 8.250 nan 0.000 0.437 114 F N 3.050 122.806 119.950 -0.323 0.000 2.418 114 F HA 0.332 4.858 4.527 -0.003 0.000 0.341 114 F C 0.608 176.072 175.800 -0.559 0.000 1.120 114 F CA -0.046 57.741 58.000 -0.355 0.000 1.232 114 F CB 0.608 39.488 39.000 -0.200 0.000 1.175 114 F HN 0.341 nan 8.300 nan 0.000 0.569 115 F N 1.493 121.229 119.950 -0.357 0.000 2.399 115 F HA 0.469 4.995 4.527 -0.003 0.000 0.334 115 F C -0.069 175.583 175.800 -0.246 0.000 1.097 115 F CA -0.550 57.216 58.000 -0.391 0.000 1.076 115 F CB 1.175 39.695 39.000 -0.801 0.000 1.162 115 F HN 0.436 nan 8.300 nan 0.000 0.495 116 E N 0.387 120.609 120.200 0.038 0.000 2.407 116 E HA 0.341 4.689 4.350 -0.003 0.000 0.279 116 E C -1.860 174.761 176.600 0.034 0.000 1.012 116 E CA -1.325 55.090 56.400 0.025 0.000 0.800 116 E CB 0.907 30.607 29.700 -0.000 0.000 1.276 116 E HN 0.320 nan 8.360 nan 0.000 0.452 117 N N 1.446 120.157 118.700 0.020 0.000 2.452 117 N HA 0.093 4.831 4.740 -0.003 0.000 0.266 117 N C 0.552 176.065 175.510 0.004 0.000 1.175 117 N CA -0.021 53.038 53.050 0.015 0.000 0.945 117 N CB 0.603 39.088 38.487 -0.004 0.000 1.063 117 N HN 0.447 nan 8.380 nan 0.000 0.472 118 R N 1.901 122.409 120.500 0.013 0.000 2.081 118 R HA -0.140 4.198 4.340 -0.003 0.000 0.235 118 R C 1.777 178.075 176.300 -0.005 0.000 1.131 118 R CA 1.493 57.596 56.100 0.005 0.000 0.960 118 R CB -0.330 29.978 30.300 0.013 0.000 0.856 118 R HN 0.646 nan 8.270 nan 0.000 0.436 119 A N 2.323 125.140 122.820 -0.004 0.000 1.903 119 A HA -0.252 4.066 4.320 -0.003 0.000 0.219 119 A C 1.479 179.049 177.584 -0.022 0.000 1.191 119 A CA 2.287 54.317 52.037 -0.012 0.000 0.638 119 A CB -0.413 18.580 19.000 -0.012 0.000 0.823 119 A HN 0.597 nan 8.150 nan 0.000 0.451 120 N N -3.829 114.852 118.700 -0.031 0.000 2.143 120 N HA 0.307 5.045 4.740 -0.003 0.000 0.229 120 N C 0.788 176.269 175.510 -0.048 0.000 1.294 120 N CA 1.001 54.025 53.050 -0.044 0.000 0.883 120 N CB -0.309 38.141 38.487 -0.063 0.000 1.148 120 N HN 0.898 nan 8.380 nan 0.000 0.511 121 G N 0.321 109.099 108.800 -0.036 0.000 2.175 121 G HA2 -0.403 3.555 3.960 -0.003 0.000 0.265 121 G HA3 -0.403 3.555 3.960 -0.003 0.000 0.265 121 G C -0.164 174.710 174.900 -0.044 0.000 0.979 121 G CA 0.594 45.673 45.100 -0.035 0.000 0.663 121 G HN 0.691 nan 8.290 nan 0.000 0.533 122 Q N 0.865 120.630 119.800 -0.060 0.000 2.311 122 Q HA 0.399 4.737 4.340 -0.003 0.000 0.272 122 Q C 0.807 176.793 176.000 -0.023 0.000 1.012 122 Q CA 0.379 56.136 55.803 -0.076 0.000 0.891 122 Q CB 0.475 29.119 28.738 -0.157 0.000 1.201 122 Q HN 0.351 nan 8.270 nan 0.000 0.391 123 S N 2.997 118.706 115.700 0.015 0.000 2.558 123 S HA -0.017 4.451 4.470 -0.003 0.000 0.288 123 S C 0.799 175.458 174.600 0.098 0.000 1.318 123 S CA 0.184 58.419 58.200 0.059 0.000 1.056 123 S CB 0.535 63.765 63.200 0.050 0.000 0.853 123 S HN 0.691 nan 8.310 nan 0.000 0.505 124 K N 2.669 123.117 120.400 0.080 0.000 2.305 124 K HA 0.160 4.478 4.320 -0.003 0.000 0.199 124 K C 1.215 177.944 176.600 0.214 0.000 1.047 124 K CA 0.631 56.995 56.287 0.128 0.000 0.976 124 K CB 0.023 32.601 32.500 0.130 0.000 0.765 124 K HN 0.929 nan 8.250 nan 0.000 0.474 125 G N 1.601 110.511 108.800 0.183 0.000 2.145 125 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.145 125 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.145 125 G C -0.356 174.653 174.900 0.182 0.000 1.017 125 G CA -0.236 44.979 45.100 0.191 0.000 0.682 125 G HN 0.291 nan 8.290 nan 0.000 0.504 126 F N -1.737 118.163 119.950 -0.083 0.000 2.672 126 F HA 0.820 5.346 4.527 -0.003 0.000 0.311 126 F C -0.621 174.986 175.800 -0.323 0.000 1.113 126 F CA -1.108 56.659 58.000 -0.388 0.000 0.996 126 F CB 0.763 39.251 39.000 -0.854 0.000 1.286 126 F HN 0.860 nan 8.300 nan 0.000 0.441 127 A N 4.018 126.554 122.820 -0.474 0.000 2.401 127 A HA 0.726 5.044 4.320 -0.003 0.000 0.310 127 A C -1.684 175.879 177.584 -0.035 0.000 1.075 127 A CA -1.000 50.706 52.037 -0.552 0.000 0.746 127 A CB 1.742 19.914 19.000 -1.380 0.000 1.277 127 A HN 1.204 nan 8.150 nan 0.000 0.425 128 L N 3.407 124.751 121.223 0.202 0.000 2.369 128 L HA 0.512 4.850 4.340 -0.003 0.000 0.279 128 L C -0.240 176.681 176.870 0.086 0.000 1.108 128 L CA -0.366 54.710 54.840 0.393 0.000 0.852 128 L CB 0.733 43.096 42.059 0.508 0.000 1.169 128 L HN 0.631 nan 8.230 nan 0.000 0.452 129 V N 5.364 125.332 119.914 0.091 0.000 2.716 129 V HA 0.831 4.949 4.120 -0.003 0.000 0.304 129 V C 0.263 176.372 176.094 0.025 0.000 1.053 129 V CA 0.045 62.354 62.300 0.015 0.000 0.984 129 V CB 1.701 33.524 31.823 -0.000 0.000 1.021 129 V HN 0.836 nan 8.190 nan 0.000 0.467 130 G N 3.892 112.698 108.800 0.010 0.000 2.470 130 G HA2 0.634 4.592 3.960 -0.003 0.000 0.320 130 G HA3 0.634 4.592 3.960 -0.003 0.000 0.320 130 G C -1.300 173.604 174.900 0.008 0.000 1.245 130 G CA -0.251 44.855 45.100 0.010 0.000 0.935 130 G HN 1.238 nan 8.290 nan 0.000 0.476 131 V N 1.691 121.608 119.914 0.006 0.000 3.078 131 V HA 0.872 4.991 4.120 -0.003 0.000 0.311 131 V C 0.706 176.802 176.094 0.005 0.000 1.138 131 V CA 0.129 62.432 62.300 0.006 0.000 1.007 131 V CB 2.277 34.103 31.823 0.004 0.000 1.045 131 V HN 0.933 nan 8.190 nan 0.000 0.432 132 G N 1.713 110.517 108.800 0.006 0.000 2.781 132 G HA2 0.223 4.181 3.960 -0.003 0.000 0.208 132 G HA3 0.223 4.181 3.960 -0.003 0.000 0.208 132 G C 0.582 175.485 174.900 0.004 0.000 1.099 132 G CA 0.774 45.877 45.100 0.005 0.000 0.776 132 G HN 1.022 nan 8.290 nan 0.000 0.532 133 S N -0.616 115.086 115.700 0.004 0.000 2.690 133 S HA 0.454 4.922 4.470 -0.003 0.000 0.291 133 S C 0.646 175.247 174.600 0.001 0.000 1.138 133 S CA -0.225 57.977 58.200 0.003 0.000 1.013 133 S CB 2.670 65.872 63.200 0.004 0.000 1.053 133 S HN 0.169 nan 8.310 nan 0.000 0.539 134 E N 1.345 121.545 120.200 0.000 0.000 2.244 134 E HA 0.249 4.597 4.350 -0.003 0.000 0.196 134 E C 1.959 178.558 176.600 -0.002 0.000 0.939 134 E CA 0.643 57.043 56.400 -0.001 0.000 0.884 134 E CB -0.215 29.485 29.700 -0.001 0.000 0.850 134 E HN 0.790 nan 8.360 nan 0.000 0.481 135 A N 0.876 123.696 122.820 -0.001 0.000 1.930 135 A HA -0.165 4.153 4.320 -0.003 0.000 0.217 135 A C 2.265 179.848 177.584 -0.002 0.000 1.175 135 A CA 1.836 53.872 52.037 -0.001 0.000 0.627 135 A CB -0.602 18.397 19.000 -0.001 0.000 0.815 135 A HN 0.385 nan 8.150 nan 0.000 0.443 136 S N -0.575 115.124 115.700 -0.001 0.000 2.355 136 S HA -0.169 4.299 4.470 -0.003 0.000 0.222 136 S C 2.134 176.733 174.600 -0.002 0.000 1.031 136 S CA 1.516 59.715 58.200 -0.001 0.000 0.993 136 S CB -0.996 62.205 63.200 0.003 0.000 0.859 136 S HN 0.563 nan 8.310 nan 0.000 0.453 137 S N 2.029 117.727 115.700 -0.003 0.000 2.393 137 S HA -0.289 4.179 4.470 -0.003 0.000 0.234 137 S C 1.910 176.505 174.600 -0.008 0.000 1.064 137 S CA 1.924 60.120 58.200 -0.006 0.000 1.088 137 S CB -0.621 62.574 63.200 -0.008 0.000 0.939 137 S HN 0.627 nan 8.310 nan 0.000 0.448 138 K N 0.635 121.031 120.400 -0.006 0.000 1.987 138 K HA -0.181 4.137 4.320 -0.003 0.000 0.216 138 K C 2.294 178.890 176.600 -0.007 0.000 1.051 138 K CA 1.996 58.279 56.287 -0.006 0.000 0.942 138 K CB -0.339 32.158 32.500 -0.005 0.000 0.722 138 K HN 0.430 nan 8.250 nan 0.000 0.444 139 K N 0.519 120.915 120.400 -0.006 0.000 2.077 139 K HA -0.204 4.114 4.320 -0.003 0.000 0.213 139 K C 2.118 178.714 176.600 -0.007 0.000 1.051 139 K CA 1.451 57.734 56.287 -0.007 0.000 0.929 139 K CB -0.275 32.221 32.500 -0.007 0.000 0.715 139 K HN 0.069 nan 8.250 nan 0.000 0.451 140 L N 0.754 121.973 121.223 -0.006 0.000 1.994 140 L HA -0.155 4.183 4.340 -0.003 0.000 0.208 140 L C 2.539 179.404 176.870 -0.008 0.000 1.071 140 L CA 1.670 56.507 54.840 -0.005 0.000 0.745 140 L CB -1.175 40.883 42.059 -0.003 0.000 0.892 140 L HN 0.302 nan 8.230 nan 0.000 0.431 141 M N -0.182 119.411 119.600 -0.012 0.000 2.073 141 M HA -0.239 4.239 4.480 -0.003 0.000 0.258 141 M C 1.955 178.248 176.300 -0.012 0.000 1.070 141 M CA 1.762 57.052 55.300 -0.017 0.000 1.103 141 M CB -1.232 31.358 32.600 -0.018 0.000 1.321 141 M HN 0.265 nan 8.290 nan 0.000 0.405 142 D N 0.116 120.511 120.400 -0.009 0.000 2.077 142 D HA -0.052 4.586 4.640 -0.003 0.000 0.196 142 D C 2.243 178.540 176.300 -0.006 0.000 0.986 142 D CA 1.382 55.378 54.000 -0.007 0.000 0.829 142 D CB -0.266 40.530 40.800 -0.006 0.000 0.983 142 D HN 0.371 nan 8.370 nan 0.000 0.453 143 L N -0.409 120.810 121.223 -0.006 0.000 2.467 143 L HA 0.130 4.468 4.340 -0.003 0.000 0.213 143 L C 2.140 179.007 176.870 -0.005 0.000 1.053 143 L CA -0.106 54.730 54.840 -0.006 0.000 0.847 143 L CB -0.274 41.779 42.059 -0.009 0.000 1.075 143 L HN -0.058 nan 8.230 nan 0.000 0.479 144 L N 2.125 123.346 121.223 -0.004 0.000 1.997 144 L HA -0.121 4.217 4.340 -0.003 0.000 0.216 144 L C -0.602 176.268 176.870 0.000 0.000 1.074 144 L CA 2.387 57.226 54.840 -0.003 0.000 0.763 144 L CB -1.567 40.492 42.059 0.000 0.000 0.890 144 L HN 0.085 nan 8.230 nan 0.000 0.434 145 P HA -0.139 nan 4.420 nan 0.000 0.226 145 P C 0.375 177.678 177.300 0.005 0.000 1.146 145 P CA 1.229 64.334 63.100 0.008 0.000 0.773 145 P CB -0.067 31.638 31.700 0.008 0.000 0.772 146 K N 0.363 120.764 120.400 0.001 0.000 3.101 146 K HA 0.227 4.545 4.320 -0.003 0.000 0.229 146 K C 0.130 176.728 176.600 -0.003 0.000 1.232 146 K CA -0.068 56.219 56.287 0.000 0.000 1.210 146 K CB 0.141 32.640 32.500 -0.001 0.000 1.284 146 K HN 0.107 nan 8.250 nan 0.000 0.448 147 R N -0.023 120.475 120.500 -0.003 0.000 2.799 147 R HA 0.368 4.706 4.340 -0.003 0.000 0.270 147 R C -0.584 175.710 176.300 -0.010 0.000 1.010 147 R CA -0.659 55.435 56.100 -0.009 0.000 0.916 147 R CB 1.499 31.792 30.300 -0.013 0.000 1.228 147 R HN 0.123 nan 8.270 nan 0.000 0.469 148 E N 1.714 121.904 120.200 -0.017 0.000 2.129 148 E HA 0.253 4.601 4.350 -0.003 0.000 0.268 148 E C 0.595 177.163 176.600 -0.053 0.000 0.900 148 E CA -0.265 56.123 56.400 -0.020 0.000 0.755 148 E CB 1.844 31.539 29.700 -0.009 0.000 1.117 148 E HN 0.342 nan 8.360 nan 0.000 0.410 149 L N 2.348 123.533 121.223 -0.064 0.000 2.004 149 L HA -0.054 4.284 4.340 -0.003 0.000 0.205 149 L C 1.213 177.895 176.870 -0.314 0.000 1.089 149 L CA 0.898 55.643 54.840 -0.158 0.000 0.756 149 L CB 0.089 42.100 42.059 -0.079 0.000 0.900 149 L HN 0.619 nan 8.230 nan 0.000 0.440 150 H N -1.421 117.646 119.070 -0.005 0.000 2.510 150 H HA 0.268 4.822 4.556 -0.003 0.000 0.266 150 H C 0.600 175.954 175.328 0.043 0.000 1.146 150 H CA 0.779 56.854 56.048 0.044 0.000 0.993 150 H CB 0.956 30.759 29.762 0.068 0.000 1.727 150 H HN 0.528 nan 8.280 nan 0.000 0.590 151 G N 0.981 109.829 108.800 0.080 0.000 2.175 151 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.182 151 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.182 151 G C -0.027 174.897 174.900 0.040 0.000 1.003 151 G CA -0.530 44.607 45.100 0.062 0.000 0.666 151 G HN 0.244 nan 8.290 nan 0.000 0.506 152 Q N -0.126 119.690 119.800 0.027 0.000 2.348 152 Q HA 0.485 4.823 4.340 -0.003 0.000 0.271 152 Q C -1.028 174.978 176.000 0.012 0.000 1.067 152 Q CA -0.917 54.896 55.803 0.016 0.000 0.839 152 Q CB 1.513 30.252 28.738 0.001 0.000 1.354 152 Q HN 0.152 nan 8.270 nan 0.000 0.447 153 N N 2.392 121.103 118.700 0.018 0.000 2.527 153 N HA 0.280 5.018 4.740 -0.003 0.000 0.236 153 N C -2.575 172.952 175.510 0.029 0.000 0.999 153 N CA -1.726 51.335 53.050 0.018 0.000 0.935 153 N CB 0.922 39.420 38.487 0.019 0.000 1.132 153 N HN 0.079 nan 8.380 nan 0.000 0.511 154 P HA -0.072 nan 4.420 nan 0.000 0.243 154 P C -0.167 177.165 177.300 0.053 0.000 1.134 154 P CA 0.138 63.255 63.100 0.029 0.000 1.109 154 P CB 0.018 31.726 31.700 0.014 0.000 1.140 155 V N 5.444 125.418 119.914 0.099 0.000 2.356 155 V HA -0.048 4.070 4.120 -0.003 0.000 0.244 155 V C 0.785 176.993 176.094 0.190 0.000 1.120 155 V CA 0.231 62.617 62.300 0.142 0.000 1.181 155 V CB -0.462 31.491 31.823 0.217 0.000 1.244 155 V HN 0.185 nan 8.190 nan 0.000 0.487 156 V N 5.143 125.107 119.914 0.082 0.000 2.385 156 V HA 0.489 4.607 4.120 -0.003 0.000 0.269 156 V C 0.604 176.676 176.094 -0.035 0.000 1.043 156 V CA -0.061 62.273 62.300 0.056 0.000 0.906 156 V CB 1.320 33.153 31.823 0.016 0.000 0.995 156 V HN 0.926 nan 8.190 nan 0.000 0.467 157 T N 4.116 118.622 114.554 -0.079 0.000 2.916 157 T HA 0.741 5.089 4.350 -0.003 0.000 0.292 157 T C -3.000 171.491 174.700 -0.348 0.000 1.064 157 T CA -2.458 59.381 62.100 -0.435 0.000 1.011 157 T CB 2.753 70.949 68.868 -1.120 0.000 1.152 157 T HN 0.353 nan 8.240 nan 0.000 0.510 158 P HA 0.291 nan 4.420 nan 0.000 0.276 158 P C -0.339 176.790 177.300 -0.285 0.000 1.261 158 P CA -0.746 62.214 63.100 -0.234 0.000 0.800 158 P CB 0.385 32.035 31.700 -0.084 0.000 1.066 159 V N 1.944 121.654 119.914 -0.340 0.000 2.403 159 V HA 0.213 4.331 4.120 -0.003 0.000 0.265 159 V C -0.414 175.612 176.094 -0.113 0.000 1.034 159 V CA 0.664 62.619 62.300 -0.575 0.000 1.036 159 V CB -1.628 29.918 31.823 -0.462 0.000 1.032 159 V HN 0.555 nan 8.190 nan 0.000 0.478 160 N N 4.375 123.145 118.700 0.116 0.000 2.406 160 N HA 0.362 5.100 4.740 -0.003 0.000 0.283 160 N C 0.256 175.894 175.510 0.213 0.000 1.074 160 N CA -0.674 52.499 53.050 0.206 0.000 0.916 160 N CB 1.912 40.535 38.487 0.226 0.000 1.639 160 N HN 0.516 nan 8.380 nan 0.000 0.485 161 K N 0.877 121.342 120.400 0.108 0.000 2.519 161 K HA -0.047 4.271 4.320 -0.003 0.000 0.196 161 K C 0.544 177.158 176.600 0.023 0.000 1.041 161 K CA 0.916 57.260 56.287 0.095 0.000 0.954 161 K CB 0.205 32.740 32.500 0.058 0.000 0.774 161 K HN 0.545 nan 8.250 nan 0.000 0.480 162 Q N -0.932 118.829 119.800 -0.066 0.000 2.392 162 Q HA 0.096 4.434 4.340 -0.003 0.000 0.219 162 Q C 1.612 177.488 176.000 -0.206 0.000 0.895 162 Q CA 0.599 56.299 55.803 -0.171 0.000 0.929 162 Q CB 0.068 28.643 28.738 -0.271 0.000 1.077 162 Q HN 0.223 nan 8.270 nan 0.000 0.532 163 F N 1.617 121.534 119.950 -0.056 0.000 2.039 163 F HA -0.121 4.405 4.527 -0.002 0.000 0.294 163 F C 2.409 178.092 175.800 -0.195 0.000 1.130 163 F CA 0.730 58.647 58.000 -0.139 0.000 1.189 163 F CB -1.105 37.883 39.000 -0.020 0.000 0.983 163 F HN 0.020 nan 8.300 nan 0.000 0.471 164 L N -0.164 121.192 121.223 0.222 0.000 2.082 164 L HA -0.423 3.915 4.340 -0.003 0.000 0.223 164 L C 2.414 179.198 176.870 -0.143 0.000 1.086 164 L CA 2.185 57.029 54.840 0.007 0.000 0.793 164 L CB -0.622 41.489 42.059 0.087 0.000 0.896 164 L HN 0.165 nan 8.230 nan 0.000 0.441 165 S N -0.563 115.086 115.700 -0.084 0.000 2.383 165 S HA -0.290 4.178 4.470 -0.003 0.000 0.229 165 S C 1.726 176.250 174.600 -0.127 0.000 1.030 165 S CA 1.696 59.842 58.200 -0.090 0.000 1.002 165 S CB -0.462 62.699 63.200 -0.065 0.000 0.829 165 S HN 0.761 nan 8.310 nan 0.000 0.467 166 Q N -0.104 119.585 119.800 -0.186 0.000 2.230 166 Q HA -0.030 4.308 4.340 -0.003 0.000 0.202 166 Q C 1.424 177.285 176.000 -0.232 0.000 0.963 166 Q CA 1.072 56.747 55.803 -0.213 0.000 0.866 166 Q CB -0.457 28.121 28.738 -0.266 0.000 0.931 166 Q HN 0.444 nan 8.270 nan 0.000 0.452 167 F N 1.995 121.724 119.950 -0.369 0.000 2.325 167 F HA 0.016 4.542 4.527 -0.002 0.000 0.299 167 F C 1.794 177.270 175.800 -0.540 0.000 1.090 167 F CA 0.952 58.559 58.000 -0.656 0.000 1.392 167 F CB 0.101 38.262 39.000 -1.399 0.000 1.053 167 F HN 0.188 nan 8.300 nan 0.000 0.521 168 E N -0.993 119.101 120.200 -0.177 0.000 2.251 168 E HA -0.086 4.262 4.350 -0.003 0.000 0.194 168 E C 2.159 178.764 176.600 0.009 0.000 0.964 168 E CA 0.247 56.639 56.400 -0.013 0.000 0.868 168 E CB -0.173 29.539 29.700 0.019 0.000 0.828 168 E HN 0.312 nan 8.360 nan 0.000 0.481 169 M N 1.098 120.681 119.600 -0.028 0.000 2.144 169 M HA -0.263 4.215 4.480 -0.003 0.000 0.260 169 M C 2.100 178.403 176.300 0.006 0.000 1.067 169 M CA 1.460 56.751 55.300 -0.015 0.000 1.095 169 M CB 0.140 32.716 32.600 -0.040 0.000 1.365 169 M HN -0.006 nan 8.290 nan 0.000 0.406 170 Q N 0.161 119.968 119.800 0.011 0.000 2.045 170 Q HA -0.179 4.159 4.340 -0.003 0.000 0.206 170 Q C 2.096 178.139 176.000 0.070 0.000 0.991 170 Q CA 2.243 58.075 55.803 0.048 0.000 0.851 170 Q CB -0.731 28.059 28.738 0.087 0.000 0.911 170 Q HN 0.620 nan 8.270 nan 0.000 0.418 171 S N 0.872 116.626 115.700 0.091 0.000 2.393 171 S HA -0.207 4.261 4.470 -0.003 0.000 0.235 171 S C 1.154 175.795 174.600 0.068 0.000 1.061 171 S CA 1.199 59.458 58.200 0.099 0.000 1.129 171 S CB -0.367 62.899 63.200 0.111 0.000 1.011 171 S HN 0.365 nan 8.310 nan 0.000 0.436 172 R N 0.000 120.530 120.500 0.050 0.000 2.786 172 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 172 R CA 0.000 56.122 56.100 0.037 0.000 0.921 172 R CB 0.000 30.315 30.300 0.026 0.000 0.687 172 R HN 0.000 nan 8.270 nan 0.000 0.535