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 3p5t_1_O DATA FIRST_RESID 80 DATA SEQUENCE RIALYIGNLT WWTTDEDLTE AVHSLGVNDI LEIKFFENRA NGQSKGFALV DATA SEQUENCE GVGSEASSKK LMDLLPKREL HGQNPVVTPS N 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 80 R HA 0.000 nan 4.340 nan 0.000 0.208 80 R C 0.000 176.287 176.300 -0.022 0.000 0.893 80 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 80 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 81 I N 1.176 121.729 120.570 -0.028 0.000 2.569 81 I HA 0.838 5.008 4.170 0.000 0.000 0.296 81 I C 0.294 176.378 176.117 -0.055 0.000 1.028 81 I CA -1.309 59.971 61.300 -0.034 0.000 1.082 81 I CB 2.269 40.253 38.000 -0.027 0.000 1.264 81 I HN 1.003 nan 8.210 nan 0.000 0.429 82 A N 6.554 129.329 122.820 -0.076 0.000 2.386 82 A HA 0.924 5.244 4.320 0.000 0.000 0.311 82 A C -1.303 176.176 177.584 -0.175 0.000 1.068 82 A CA -0.401 51.558 52.037 -0.131 0.000 0.743 82 A CB 1.398 20.305 19.000 -0.154 0.000 1.258 82 A HN 0.540 nan 8.150 nan 0.000 0.429 83 L N 1.071 122.169 121.223 -0.209 0.000 2.401 83 L HA 0.468 4.808 4.340 0.000 0.000 0.266 83 L C -1.338 175.380 176.870 -0.254 0.000 0.991 83 L CA -0.278 54.448 54.840 -0.190 0.000 0.818 83 L CB 1.636 43.653 42.059 -0.070 0.000 1.321 83 L HN 0.627 nan 8.230 nan 0.000 0.413 84 Y N 2.992 123.313 120.300 0.036 0.000 2.452 84 Y HA 0.430 4.980 4.550 0.000 0.000 0.348 84 Y C 0.266 176.191 175.900 0.042 0.000 0.985 84 Y CA -0.276 57.864 58.100 0.066 0.000 1.214 84 Y CB 0.344 38.826 38.460 0.037 0.000 1.136 84 Y HN 0.324 nan 8.280 nan 0.000 0.523 85 I N 3.785 124.451 120.570 0.159 0.000 2.371 85 I HA 0.409 4.579 4.170 0.000 0.000 0.290 85 I C 0.870 177.089 176.117 0.170 0.000 1.028 85 I CA 0.061 61.425 61.300 0.106 0.000 1.345 85 I CB 0.752 38.771 38.000 0.032 0.000 1.407 85 I HN 0.736 nan 8.210 nan 0.000 0.501 86 G N 3.189 112.070 108.800 0.135 0.000 3.042 86 G HA2 0.320 4.280 3.960 0.000 0.000 0.278 86 G HA3 0.320 4.280 3.960 0.000 0.000 0.278 86 G C -0.178 174.788 174.900 0.109 0.000 1.371 86 G CA -0.641 44.555 45.100 0.160 0.000 1.009 86 G HN 0.645 nan 8.290 nan 0.000 0.523 87 N N -1.697 117.073 118.700 0.116 0.000 2.756 87 N HA -0.152 4.588 4.740 0.000 0.000 0.248 87 N C -0.544 174.992 175.510 0.043 0.000 1.062 87 N CA 0.447 53.539 53.050 0.070 0.000 0.696 87 N CB -1.494 37.012 38.487 0.032 0.000 0.946 87 N HN 0.487 nan 8.380 nan 0.000 0.548 88 L N 0.118 121.382 121.223 0.067 0.000 2.334 88 L HA 0.508 4.848 4.340 0.000 0.000 0.275 88 L C 1.438 178.224 176.870 -0.141 0.000 1.036 88 L CA -0.694 54.142 54.840 -0.007 0.000 0.807 88 L CB 1.434 43.552 42.059 0.099 0.000 1.231 88 L HN 0.322 nan 8.230 nan 0.000 0.438 89 T N -2.639 111.657 114.554 -0.430 0.000 2.802 89 T HA 0.017 4.367 4.350 0.000 0.000 0.305 89 T C 1.019 175.352 174.700 -0.611 0.000 1.053 89 T CA -0.521 61.062 62.100 -0.862 0.000 1.058 89 T CB 0.641 68.207 68.868 -2.170 0.000 0.988 89 T HN 0.791 nan 8.240 nan 0.000 0.539 90 W N 0.373 121.461 121.300 -0.354 0.000 3.180 90 W HA 0.206 4.866 4.660 -0.000 0.000 0.254 90 W C 0.234 176.742 176.519 -0.018 0.000 1.318 90 W CA -0.826 56.461 57.345 -0.096 0.000 1.608 90 W CB -0.939 28.546 29.460 0.042 0.000 1.124 90 W HN 0.907 nan 8.180 nan 0.000 0.694 91 W N 1.361 122.426 121.300 -0.392 0.000 2.818 91 W HA 0.510 5.171 4.660 0.000 0.000 0.403 91 W C -0.621 175.655 176.519 -0.405 0.000 0.991 91 W CA -1.044 56.067 57.345 -0.390 0.000 1.925 91 W CB -0.828 28.247 29.460 -0.642 0.000 1.166 91 W HN -0.423 nan 8.180 nan 0.000 0.605 92 T N 2.546 116.809 114.554 -0.486 0.000 2.749 92 T HA 0.348 4.698 4.350 0.000 0.000 0.295 92 T C 0.656 175.325 174.700 -0.052 0.000 0.936 92 T CA 0.267 62.248 62.100 -0.198 0.000 1.060 92 T CB 1.114 69.941 68.868 -0.068 0.000 0.904 92 T HN 0.228 nan 8.240 nan 0.000 0.500 93 T N -0.501 114.088 114.554 0.059 0.000 2.922 93 T HA 0.341 4.691 4.350 0.000 0.000 0.281 93 T C 1.055 175.885 174.700 0.216 0.000 1.005 93 T CA -0.818 61.291 62.100 0.015 0.000 0.982 93 T CB 1.126 70.014 68.868 0.034 0.000 1.158 93 T HN 0.433 nan 8.240 nan 0.000 0.566 94 D N -0.270 120.268 120.400 0.231 0.000 2.219 94 D HA -0.107 4.533 4.640 0.000 0.000 0.205 94 D C 1.452 177.823 176.300 0.119 0.000 0.970 94 D CA 1.060 55.220 54.000 0.267 0.000 0.851 94 D CB -0.283 40.646 40.800 0.215 0.000 0.943 94 D HN 0.796 nan 8.370 nan 0.000 0.488 95 E N 0.175 120.430 120.200 0.092 0.000 2.076 95 E HA -0.093 4.257 4.350 0.000 0.000 0.190 95 E C 1.360 177.990 176.600 0.051 0.000 0.979 95 E CA 0.782 57.215 56.400 0.055 0.000 0.807 95 E CB 0.075 29.809 29.700 0.057 0.000 0.761 95 E HN 0.193 nan 8.360 nan 0.000 0.454 96 D N 0.662 121.117 120.400 0.092 0.000 2.265 96 D HA -0.145 4.495 4.640 0.000 0.000 0.208 96 D C 1.749 178.077 176.300 0.046 0.000 0.977 96 D CA 0.725 54.775 54.000 0.083 0.000 0.871 96 D CB 0.084 40.992 40.800 0.180 0.000 0.925 96 D HN 0.086 nan 8.370 nan 0.000 0.485 97 L N -0.024 121.235 121.223 0.060 0.000 2.221 97 L HA 0.049 4.389 4.340 0.000 0.000 0.202 97 L C 2.238 179.074 176.870 -0.057 0.000 1.074 97 L CA 1.289 56.144 54.840 0.025 0.000 0.795 97 L CB -0.687 41.408 42.059 0.062 0.000 0.960 97 L HN -0.138 nan 8.230 nan 0.000 0.458 98 T N -0.485 114.017 114.554 -0.088 0.000 2.708 98 T HA -0.228 4.122 4.350 0.000 0.000 0.266 98 T C 1.684 176.203 174.700 -0.301 0.000 1.037 98 T CA 1.671 63.622 62.100 -0.248 0.000 1.146 98 T CB -0.132 68.605 68.868 -0.218 0.000 0.865 98 T HN 0.409 nan 8.240 nan 0.000 0.435 99 E N 0.393 120.518 120.200 -0.124 0.000 2.333 99 E HA -0.077 4.273 4.350 0.000 0.000 0.198 99 E C 2.019 178.602 176.600 -0.028 0.000 1.007 99 E CA 0.830 57.203 56.400 -0.045 0.000 0.845 99 E CB -0.048 29.651 29.700 -0.001 0.000 0.766 99 E HN 0.508 nan 8.360 nan 0.000 0.507 100 A N 0.137 122.928 122.820 -0.048 0.000 1.901 100 A HA 0.015 4.335 4.320 0.000 0.000 0.210 100 A C 2.310 179.883 177.584 -0.018 0.000 1.208 100 A CA 0.527 52.549 52.037 -0.026 0.000 0.644 100 A CB -0.368 18.616 19.000 -0.027 0.000 0.863 100 A HN 0.160 nan 8.150 nan 0.000 0.454 101 V N 0.324 120.207 119.914 -0.052 0.000 2.287 101 V HA -0.337 3.783 4.120 0.000 0.000 0.248 101 V C 2.315 178.440 176.094 0.053 0.000 1.053 101 V CA 2.459 64.741 62.300 -0.031 0.000 1.027 101 V CB -1.297 30.479 31.823 -0.078 0.000 0.646 101 V HN 0.711 nan 8.190 nan 0.000 0.447 102 H N 0.526 119.596 119.070 0.000 0.000 2.293 102 H HA -0.151 4.405 4.556 0.000 0.000 0.300 102 H C 2.537 177.865 175.328 -0.001 0.000 1.082 102 H CA 1.498 57.546 56.048 -0.000 0.000 1.308 102 H CB -0.163 29.601 29.762 0.002 0.000 1.375 102 H HN 0.583 nan 8.280 nan 0.000 0.495 103 S N 0.916 116.693 115.700 0.130 0.000 2.488 103 S HA -0.136 4.334 4.470 0.000 0.000 0.246 103 S C 1.810 176.437 174.600 0.045 0.000 0.992 103 S CA 0.876 59.115 58.200 0.066 0.000 0.963 103 S CB -0.471 62.753 63.200 0.039 0.000 0.754 103 S HN 0.345 nan 8.310 nan 0.000 0.519 104 L N 0.424 121.676 121.223 0.048 0.000 2.558 104 L HA 0.272 4.612 4.340 0.000 0.000 0.225 104 L C 2.076 178.965 176.870 0.032 0.000 1.128 104 L CA 0.495 55.354 54.840 0.031 0.000 0.868 104 L CB -0.507 41.566 42.059 0.024 0.000 1.006 104 L HN 0.647 nan 8.230 nan 0.000 0.454 105 G N -0.371 108.455 108.800 0.044 0.000 2.213 105 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 105 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 105 G C 0.347 175.268 174.900 0.035 0.000 0.991 105 G CA 0.029 45.146 45.100 0.028 0.000 0.629 105 G HN 0.065 nan 8.290 nan 0.000 0.517 106 V N 1.993 121.943 119.914 0.061 0.000 2.485 106 V HA 0.293 4.413 4.120 0.000 0.000 0.287 106 V C 0.806 176.982 176.094 0.137 0.000 1.022 106 V CA 0.601 62.946 62.300 0.075 0.000 1.067 106 V CB 1.185 33.049 31.823 0.069 0.000 0.967 106 V HN 0.408 nan 8.190 nan 0.000 0.479 107 N N 2.933 121.672 118.700 0.065 0.000 2.305 107 N HA 0.083 4.823 4.740 0.000 0.000 0.248 107 N C -0.052 175.477 175.510 0.032 0.000 1.290 107 N CA -0.007 53.052 53.050 0.015 0.000 0.873 107 N CB 0.869 39.286 38.487 -0.117 0.000 1.261 107 N HN 0.881 nan 8.380 nan 0.000 0.504 108 D N 0.367 120.798 120.400 0.052 0.000 3.008 108 D HA 0.162 4.802 4.640 0.000 0.000 0.312 108 D C 0.199 176.523 176.300 0.041 0.000 1.361 108 D CA -0.271 53.751 54.000 0.036 0.000 0.858 108 D CB -0.157 40.651 40.800 0.015 0.000 1.098 108 D HN 0.100 nan 8.370 nan 0.000 0.482 109 I N 1.180 121.794 120.570 0.073 0.000 2.416 109 I HA 0.063 4.233 4.170 0.000 0.000 0.288 109 I C 1.294 177.426 176.117 0.024 0.000 1.051 109 I CA -0.395 60.930 61.300 0.040 0.000 1.375 109 I CB 1.539 39.567 38.000 0.047 0.000 1.407 109 I HN 0.030 nan 8.210 nan 0.000 0.516 110 L N 5.581 126.802 121.223 -0.003 0.000 2.370 110 L HA 0.167 4.507 4.340 0.000 0.000 0.191 110 L C 0.498 177.359 176.870 -0.015 0.000 1.203 110 L CA 0.416 55.252 54.840 -0.007 0.000 0.825 110 L CB -0.023 42.026 42.059 -0.016 0.000 1.048 110 L HN 0.630 nan 8.230 nan 0.000 0.487 111 E N -0.225 119.955 120.200 -0.034 0.000 2.343 111 E HA 0.589 4.939 4.350 0.000 0.000 0.270 111 E C -1.103 175.455 176.600 -0.069 0.000 0.895 111 E CA -0.618 55.757 56.400 -0.042 0.000 0.767 111 E CB 2.356 32.030 29.700 -0.042 0.000 1.248 111 E HN 0.118 nan 8.360 nan 0.000 0.440 112 I N 1.785 122.312 120.570 -0.072 0.000 2.436 112 I HA 0.396 4.566 4.170 0.000 0.000 0.289 112 I C -0.812 175.225 176.117 -0.133 0.000 1.010 112 I CA -0.824 60.402 61.300 -0.124 0.000 1.098 112 I CB 1.836 39.774 38.000 -0.103 0.000 1.266 112 I HN 0.593 nan 8.210 nan 0.000 0.434 113 K N 6.464 126.725 120.400 -0.232 0.000 2.482 113 K HA 0.535 4.855 4.320 0.000 0.000 0.251 113 K C -1.870 174.501 176.600 -0.381 0.000 0.936 113 K CA -0.444 55.706 56.287 -0.228 0.000 0.791 113 K CB 1.563 33.915 32.500 -0.246 0.000 1.213 113 K HN 0.264 nan 8.250 nan 0.000 0.428 114 F N 3.133 122.936 119.950 -0.245 0.000 2.397 114 F HA 0.454 4.981 4.527 0.000 0.000 0.331 114 F C -0.204 175.352 175.800 -0.406 0.000 1.090 114 F CA -0.483 57.384 58.000 -0.221 0.000 1.065 114 F CB 0.915 39.851 39.000 -0.106 0.000 1.184 114 F HN 0.373 nan 8.300 nan 0.000 0.499 115 F N 1.465 121.398 119.950 -0.030 0.000 2.394 115 F HA 0.439 4.966 4.527 0.000 0.000 0.340 115 F C -0.067 175.643 175.800 -0.150 0.000 1.105 115 F CA -0.386 57.523 58.000 -0.152 0.000 1.124 115 F CB 0.887 39.642 39.000 -0.409 0.000 1.145 115 F HN 0.406 nan 8.300 nan 0.000 0.505 116 E N 1.220 121.460 120.200 0.067 0.000 2.367 116 E HA 0.294 4.644 4.350 0.000 0.000 0.273 116 E C -1.252 175.361 176.600 0.023 0.000 0.903 116 E CA -1.302 55.109 56.400 0.018 0.000 0.764 116 E CB 1.392 31.091 29.700 -0.001 0.000 1.252 116 E HN 0.372 nan 8.360 nan 0.000 0.446 117 N N 1.212 119.910 118.700 -0.002 0.000 2.468 117 N HA 0.047 4.787 4.740 0.000 0.000 0.265 117 N C 0.956 176.462 175.510 -0.006 0.000 1.199 117 N CA 0.219 53.268 53.050 -0.003 0.000 0.928 117 N CB 0.878 39.350 38.487 -0.025 0.000 1.059 117 N HN 0.662 nan 8.380 nan 0.000 0.467 118 R N 2.059 122.562 120.500 0.005 0.000 2.189 118 R HA 0.089 4.429 4.340 0.000 0.000 0.218 118 R C 1.928 178.222 176.300 -0.010 0.000 1.074 118 R CA 1.516 57.617 56.100 0.001 0.000 0.991 118 R CB -1.109 29.197 30.300 0.011 0.000 0.883 118 R HN 0.667 nan 8.270 nan 0.000 0.457 119 A N 1.467 124.278 122.820 -0.014 0.000 1.897 119 A HA -0.103 4.217 4.320 0.000 0.000 0.215 119 A C 1.867 179.430 177.584 -0.034 0.000 1.181 119 A CA 1.445 53.469 52.037 -0.022 0.000 0.620 119 A CB -0.075 18.912 19.000 -0.022 0.000 0.821 119 A HN 0.565 nan 8.150 nan 0.000 0.443 120 N N -1.623 117.049 118.700 -0.046 0.000 2.439 120 N HA 0.135 4.875 4.740 0.000 0.000 0.176 120 N C 1.289 176.761 175.510 -0.063 0.000 1.029 120 N CA 1.244 54.254 53.050 -0.067 0.000 0.886 120 N CB -0.002 38.426 38.487 -0.098 0.000 1.057 120 N HN 0.652 nan 8.380 nan 0.000 0.437 121 G N 1.240 110.009 108.800 -0.052 0.000 2.143 121 G HA2 -0.290 3.670 3.960 0.000 0.000 0.249 121 G HA3 -0.290 3.670 3.960 0.000 0.000 0.249 121 G C -0.033 174.829 174.900 -0.064 0.000 0.981 121 G CA 0.158 45.229 45.100 -0.049 0.000 0.665 121 G HN 0.451 nan 8.290 nan 0.000 0.528 122 Q N 0.919 120.668 119.800 -0.085 0.000 2.332 122 Q HA 0.488 4.828 4.340 0.000 0.000 0.263 122 Q C 0.915 176.883 176.000 -0.052 0.000 0.979 122 Q CA 0.353 56.091 55.803 -0.108 0.000 0.885 122 Q CB 0.657 29.276 28.738 -0.198 0.000 1.218 122 Q HN 0.538 nan 8.270 nan 0.000 0.405 123 S N 3.200 118.891 115.700 -0.014 0.000 2.560 123 S HA 0.034 4.504 4.470 0.000 0.000 0.284 123 S C 0.639 175.263 174.600 0.041 0.000 1.327 123 S CA 0.040 58.243 58.200 0.005 0.000 1.055 123 S CB 0.680 63.862 63.200 -0.030 0.000 0.868 123 S HN 0.737 nan 8.310 nan 0.000 0.506 124 K N 2.645 123.028 120.400 -0.027 0.000 2.426 124 K HA 0.152 4.472 4.320 0.000 0.000 0.193 124 K C 1.364 177.972 176.600 0.013 0.000 1.028 124 K CA 0.597 56.840 56.287 -0.072 0.000 1.047 124 K CB -0.069 32.243 32.500 -0.313 0.000 0.821 124 K HN 1.024 nan 8.250 nan 0.000 0.513 125 G N 1.487 110.326 108.800 0.065 0.000 2.179 125 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 125 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 125 G C -0.103 174.987 174.900 0.316 0.000 0.990 125 G CA 0.054 45.271 45.100 0.195 0.000 0.646 125 G HN 0.280 nan 8.290 nan 0.000 0.517 126 F N -0.697 119.395 119.950 0.237 0.000 2.588 126 F HA 0.945 5.472 4.527 0.000 0.000 0.310 126 F C -0.123 175.880 175.800 0.338 0.000 1.082 126 F CA -1.560 56.568 58.000 0.213 0.000 0.929 126 F CB 1.302 40.364 39.000 0.102 0.000 1.254 126 F HN 0.706 nan 8.300 nan 0.000 0.455 127 A N 2.029 125.032 122.820 0.306 0.000 2.479 127 A HA 0.816 5.136 4.320 0.000 0.000 0.296 127 A C -2.135 175.611 177.584 0.269 0.000 1.121 127 A CA -0.923 51.152 52.037 0.062 0.000 0.743 127 A CB 1.788 20.334 19.000 -0.758 0.000 1.323 127 A HN 1.004 nan 8.150 nan 0.000 0.415 128 L N 1.458 122.762 121.223 0.136 0.000 2.272 128 L HA 0.655 4.995 4.340 0.000 0.000 0.289 128 L C -0.929 175.850 176.870 -0.151 0.000 1.032 128 L CA -0.150 54.674 54.840 -0.027 0.000 0.810 128 L CB 1.347 43.389 42.059 -0.029 0.000 1.205 128 L HN 0.423 nan 8.230 nan 0.000 0.422 129 V N 4.525 124.346 119.914 -0.154 0.000 2.513 129 V HA 0.719 4.839 4.120 0.000 0.000 0.299 129 V C 0.669 176.692 176.094 -0.118 0.000 1.035 129 V CA -0.450 61.769 62.300 -0.134 0.000 0.889 129 V CB 1.442 33.198 31.823 -0.111 0.000 0.988 129 V HN 0.890 nan 8.190 nan 0.000 0.440 130 G N 2.410 111.155 108.800 -0.093 0.000 2.400 130 G HA2 0.602 4.562 3.960 0.000 0.000 0.301 130 G HA3 0.602 4.562 3.960 0.000 0.000 0.301 130 G C -1.165 173.706 174.900 -0.048 0.000 1.154 130 G CA -0.362 44.695 45.100 -0.071 0.000 0.852 130 G HN 0.577 nan 8.290 nan 0.000 0.511 131 V N 0.662 120.553 119.914 -0.039 0.000 3.114 131 V HA 0.660 4.780 4.120 0.000 0.000 0.308 131 V C 1.062 177.146 176.094 -0.016 0.000 1.168 131 V CA 0.258 62.545 62.300 -0.021 0.000 1.015 131 V CB 2.358 34.169 31.823 -0.021 0.000 1.050 131 V HN 0.889 nan 8.190 nan 0.000 0.433 132 G N 1.621 110.418 108.800 -0.006 0.000 2.539 132 G HA2 0.166 4.126 3.960 0.000 0.000 0.215 132 G HA3 0.166 4.126 3.960 0.000 0.000 0.215 132 G C 0.414 175.310 174.900 -0.006 0.000 1.141 132 G CA 0.854 45.951 45.100 -0.006 0.000 0.806 132 G HN 0.943 nan 8.290 nan 0.000 0.533 133 S N -1.845 113.852 115.700 -0.005 0.000 2.536 133 S HA 0.597 5.067 4.470 0.000 0.000 0.287 133 S C 0.669 175.266 174.600 -0.005 0.000 1.101 133 S CA 0.465 58.662 58.200 -0.004 0.000 0.950 133 S CB 1.891 65.090 63.200 -0.002 0.000 1.056 133 S HN 0.307 nan 8.310 nan 0.000 0.481 134 E N 1.758 121.955 120.200 -0.005 0.000 2.209 134 E HA -0.036 4.314 4.350 0.000 0.000 0.196 134 E C 2.028 178.626 176.600 -0.003 0.000 0.993 134 E CA 1.905 58.302 56.400 -0.005 0.000 0.819 134 E CB -1.136 28.561 29.700 -0.004 0.000 0.745 134 E HN 1.076 nan 8.360 nan 0.000 0.477 135 A N 0.443 123.262 122.820 -0.002 0.000 1.897 135 A HA -0.006 4.314 4.320 0.000 0.000 0.215 135 A C 2.701 180.286 177.584 0.001 0.000 1.181 135 A CA 1.881 53.918 52.037 -0.000 0.000 0.620 135 A CB -0.340 18.660 19.000 -0.000 0.000 0.821 135 A HN 0.429 nan 8.150 nan 0.000 0.443 136 S N 0.101 115.802 115.700 0.001 0.000 2.356 136 S HA -0.098 4.372 4.470 0.000 0.000 0.223 136 S C 2.609 177.208 174.600 -0.001 0.000 1.032 136 S CA 1.613 59.815 58.200 0.004 0.000 1.005 136 S CB -0.755 62.448 63.200 0.006 0.000 0.867 136 S HN 0.869 nan 8.310 nan 0.000 0.449 137 S N 1.683 117.380 115.700 -0.006 0.000 2.372 137 S HA -0.260 4.210 4.470 0.000 0.000 0.227 137 S C 2.017 176.615 174.600 -0.005 0.000 1.044 137 S CA 2.606 60.801 58.200 -0.009 0.000 1.050 137 S CB -1.085 62.108 63.200 -0.011 0.000 0.901 137 S HN 0.621 nan 8.310 nan 0.000 0.447 138 K N 0.934 121.333 120.400 -0.002 0.000 2.103 138 K HA 0.067 4.387 4.320 0.000 0.000 0.204 138 K C 2.129 178.729 176.600 0.001 0.000 1.052 138 K CA 1.558 57.844 56.287 -0.000 0.000 0.945 138 K CB -0.674 31.826 32.500 -0.000 0.000 0.722 138 K HN 0.653 nan 8.250 nan 0.000 0.443 139 K N 0.031 120.432 120.400 0.002 0.000 2.032 139 K HA 0.000 4.320 4.320 0.000 0.000 0.209 139 K C 2.240 178.843 176.600 0.004 0.000 1.048 139 K CA 1.558 57.847 56.287 0.004 0.000 0.927 139 K CB -0.369 32.136 32.500 0.008 0.000 0.712 139 K HN 0.303 nan 8.250 nan 0.000 0.441 140 L N 0.245 121.469 121.223 0.002 0.000 2.046 140 L HA -0.181 4.159 4.340 0.000 0.000 0.208 140 L C 2.524 179.395 176.870 0.001 0.000 1.077 140 L CA 1.203 56.043 54.840 -0.000 0.000 0.747 140 L CB -0.250 41.806 42.059 -0.006 0.000 0.896 140 L HN 0.279 nan 8.230 nan 0.000 0.432 141 M N -1.018 118.583 119.600 0.002 0.000 2.319 141 M HA -0.178 4.302 4.480 0.000 0.000 0.265 141 M C 1.576 177.878 176.300 0.003 0.000 1.068 141 M CA 1.361 56.663 55.300 0.004 0.000 1.118 141 M CB -0.164 32.438 32.600 0.004 0.000 1.395 141 M HN 0.207 nan 8.290 nan 0.000 0.435 142 D N -0.131 120.271 120.400 0.002 0.000 2.201 142 D HA 0.030 4.670 4.640 0.000 0.000 0.209 142 D C 1.977 178.278 176.300 0.002 0.000 0.961 142 D CA 1.191 55.192 54.000 0.002 0.000 0.861 142 D CB 0.259 41.060 40.800 0.002 0.000 0.997 142 D HN 0.308 nan 8.370 nan 0.000 0.486 143 L N 0.150 121.374 121.223 0.002 0.000 2.221 143 L HA 0.017 4.358 4.340 0.000 0.000 0.202 143 L C 2.295 179.166 176.870 0.001 0.000 1.074 143 L CA 0.053 54.895 54.840 0.002 0.000 0.795 143 L CB -0.093 41.968 42.059 0.004 0.000 0.960 143 L HN -0.026 nan 8.230 nan 0.000 0.458 144 L N 1.201 122.424 121.223 0.001 0.000 2.043 144 L HA -0.137 4.203 4.340 0.000 0.000 0.212 144 L C -0.597 176.274 176.870 0.000 0.000 1.075 144 L CA 2.177 57.017 54.840 0.000 0.000 0.752 144 L CB -1.285 40.774 42.059 0.000 0.000 0.891 144 L HN 0.089 nan 8.230 nan 0.000 0.432 145 P HA -0.108 nan 4.420 nan 0.000 0.231 145 P C 1.224 178.524 177.300 -0.000 0.000 1.158 145 P CA 1.758 64.859 63.100 0.002 0.000 0.763 145 P CB -0.136 31.565 31.700 0.003 0.000 0.805 146 K N -0.565 119.834 120.400 -0.001 0.000 2.128 146 K HA 0.233 4.553 4.320 0.000 0.000 0.202 146 K C 1.555 178.152 176.600 -0.004 0.000 1.050 146 K CA 1.096 57.382 56.287 -0.002 0.000 0.966 146 K CB -1.396 31.103 32.500 -0.001 0.000 0.759 146 K HN 0.220 nan 8.250 nan 0.000 0.454 147 R N 1.807 122.303 120.500 -0.007 0.000 2.738 147 R HA 0.338 4.678 4.340 0.000 0.000 0.268 147 R C -0.172 176.118 176.300 -0.016 0.000 1.062 147 R CA 0.102 56.194 56.100 -0.012 0.000 1.158 147 R CB -0.491 29.800 30.300 -0.015 0.000 1.046 147 R HN 0.720 nan 8.270 nan 0.000 0.493 148 E N 0.736 120.922 120.200 -0.024 0.000 2.179 148 E HA 0.435 4.785 4.350 0.000 0.000 0.275 148 E C -0.820 175.746 176.600 -0.056 0.000 0.945 148 E CA -0.621 55.762 56.400 -0.028 0.000 0.792 148 E CB 1.754 31.442 29.700 -0.020 0.000 1.125 148 E HN 0.467 nan 8.360 nan 0.000 0.397 149 L N 3.474 124.662 121.223 -0.057 0.000 2.305 149 L HA 0.282 4.622 4.340 0.000 0.000 0.284 149 L C 0.036 176.861 176.870 -0.075 0.000 1.013 149 L CA -0.720 54.052 54.840 -0.113 0.000 0.819 149 L CB 0.853 42.886 42.059 -0.042 0.000 1.227 149 L HN 0.636 nan 8.230 nan 0.000 0.417 150 H N 2.655 121.708 119.070 -0.029 0.000 2.484 150 H HA -0.205 4.351 4.556 0.000 0.000 0.321 150 H C 1.233 176.561 175.328 -0.000 0.000 1.065 150 H CA 0.831 56.886 56.048 0.012 0.000 1.118 150 H CB -0.985 28.736 29.762 -0.069 0.000 1.511 150 H HN 1.085 nan 8.280 nan 0.000 0.403 151 G N 0.542 109.376 108.800 0.057 0.000 2.198 151 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 151 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 151 G C -0.072 174.842 174.900 0.022 0.000 1.042 151 G CA 0.600 45.728 45.100 0.047 0.000 0.791 151 G HN 0.633 nan 8.290 nan 0.000 0.502 152 Q N -0.924 118.875 119.800 -0.001 0.000 2.284 152 Q HA 0.332 4.672 4.340 0.000 0.000 0.269 152 Q C -1.003 174.990 176.000 -0.011 0.000 1.026 152 Q CA -0.849 54.948 55.803 -0.011 0.000 0.831 152 Q CB 1.288 30.004 28.738 -0.038 0.000 1.322 152 Q HN 0.323 nan 8.270 nan 0.000 0.419 153 N N 3.748 122.445 118.700 -0.005 0.000 2.408 153 N HA 0.242 4.982 4.740 0.000 0.000 0.257 153 N C -2.466 173.046 175.510 0.003 0.000 1.064 153 N CA -1.064 51.985 53.050 -0.002 0.000 0.952 153 N CB 0.509 38.996 38.487 -0.000 0.000 1.093 153 N HN 0.197 nan 8.380 nan 0.000 0.490 154 P HA -0.015 nan 4.420 nan 0.000 0.269 154 P C -0.624 176.687 177.300 0.019 0.000 1.217 154 P CA -0.121 62.990 63.100 0.018 0.000 0.783 154 P CB 0.724 32.435 31.700 0.019 0.000 0.898 155 V N 2.571 122.502 119.914 0.028 0.000 2.378 155 V HA 0.182 4.302 4.120 0.000 0.000 0.288 155 V C 0.266 176.381 176.094 0.035 0.000 1.016 155 V CA -0.641 61.671 62.300 0.020 0.000 0.840 155 V CB 1.748 33.575 31.823 0.006 0.000 0.994 155 V HN 0.234 nan 8.190 nan 0.000 0.431 156 V N 3.790 123.722 119.914 0.029 0.000 2.472 156 V HA 0.764 4.884 4.120 0.000 0.000 0.290 156 V C 0.243 176.364 176.094 0.044 0.000 1.037 156 V CA -0.278 62.046 62.300 0.041 0.000 0.908 156 V CB 1.674 33.510 31.823 0.023 0.000 0.985 156 V HN 0.930 nan 8.190 nan 0.000 0.454 157 T N 5.291 119.892 114.554 0.079 0.000 3.071 157 T HA 0.485 4.835 4.350 0.000 0.000 0.311 157 T C -3.105 171.669 174.700 0.123 0.000 1.042 157 T CA -1.531 60.621 62.100 0.086 0.000 1.028 157 T CB 2.386 71.292 68.868 0.065 0.000 1.068 157 T HN 0.517 nan 8.240 nan 0.000 0.451 158 P HA 0.259 nan 4.420 nan 0.000 0.271 158 P C -0.269 177.082 177.300 0.086 0.000 1.218 158 P CA -0.225 62.901 63.100 0.044 0.000 0.780 158 P CB 0.909 32.623 31.700 0.024 0.000 0.901 159 S N 1.902 117.614 115.700 0.020 0.000 2.545 159 S HA 0.378 4.848 4.470 0.000 0.000 0.275 159 S C -0.089 174.542 174.600 0.053 0.000 1.299 159 S CA -0.038 58.198 58.200 0.060 0.000 1.048 159 S CB -0.591 62.565 63.200 -0.072 0.000 0.938 159 S HN 0.426 nan 8.310 nan 0.000 0.496 160 N N 0.000 118.745 118.700 0.075 0.000 0.000 160 N HA 0.000 4.740 4.740 0.000 0.000 0.000 160 N CA 0.000 53.076 53.050 0.044 0.000 0.000 160 N CB 0.000 38.508 38.487 0.035 0.000 0.000 160 N HN 0.000 nan 8.380 nan 0.000 0.000