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 2puq_1_L DATA FIRST_RESID 49 DATA SEQUENCE QcASSPcQNG GScKDQLQSY IcFcLPAFEG RNcETHKDDQ LIcVNENGGc DATA SEQUENCE EQYcSDHTGT KRScRcHEGY SLLADGVScT PTVEYPCGKI PILE 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 49 Q HA 0.000 nan 4.340 nan 0.000 0.214 49 Q C 0.000 175.964 176.000 -0.059 0.000 1.003 49 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 49 Q CB 0.000 28.769 28.738 0.052 0.000 1.108 50 c N 1.630 120.201 118.600 -0.050 0.000 2.437 50 c HA 0.233 4.801 4.570 -0.003 0.000 0.283 50 c C 2.451 176.471 174.090 -0.116 0.000 1.424 50 c CA 0.998 57.260 56.329 -0.111 0.000 1.782 50 c CB -1.103 41.386 42.510 -0.035 0.000 1.833 50 c HN 0.667 nan 8.230 nan 0.000 0.532 51 A N 0.699 123.474 122.820 -0.076 0.000 2.093 51 A HA -0.201 4.117 4.320 -0.003 0.000 0.222 51 A C 2.153 179.692 177.584 -0.075 0.000 1.162 51 A CA 2.138 54.138 52.037 -0.061 0.000 0.655 51 A CB -0.593 18.383 19.000 -0.041 0.000 0.805 51 A HN 0.689 nan 8.150 nan 0.000 0.461 52 S N -1.015 114.621 115.700 -0.108 0.000 2.710 52 S HA 0.402 4.870 4.470 -0.003 0.000 0.224 52 S C 0.877 175.407 174.600 -0.117 0.000 0.948 52 S CA 1.063 59.201 58.200 -0.103 0.000 0.949 52 S CB -1.442 61.696 63.200 -0.104 0.000 0.778 52 S HN 1.962 nan 8.310 nan 0.000 0.498 53 S N 2.301 117.929 115.700 -0.119 0.000 3.447 53 S HA -0.094 4.374 4.470 -0.003 0.000 0.371 53 S C -0.411 174.118 174.600 -0.119 0.000 0.951 53 S CA 0.766 58.903 58.200 -0.105 0.000 1.269 53 S CB -1.907 nan 63.200 nan 0.000 0.919 53 S HN 0.662 nan 8.310 nan 0.000 0.516 54 P HA 0.158 nan 4.420 nan 0.000 0.230 54 P C 0.030 177.295 177.300 -0.058 0.000 1.168 54 P CA 0.271 63.271 63.100 -0.167 0.000 0.793 54 P CB -0.276 31.194 31.700 -0.384 0.000 0.851 55 c N 2.949 121.531 118.600 -0.029 0.000 2.610 55 c HA 0.185 4.753 4.570 -0.003 0.000 0.382 55 c C 1.086 175.149 174.090 -0.045 0.000 1.287 55 c CA -0.575 55.760 56.329 0.010 0.000 1.640 55 c CB -1.923 40.618 42.510 0.053 0.000 2.335 55 c HN 0.343 nan 8.230 nan 0.000 0.577 56 Q N 2.123 121.878 119.800 -0.074 0.000 2.308 56 Q HA 0.258 4.596 4.340 -0.003 0.000 0.207 56 Q C 0.579 176.431 176.000 -0.247 0.000 1.035 56 Q CA -0.647 55.075 55.803 -0.135 0.000 1.008 56 Q CB 0.323 28.982 28.738 -0.132 0.000 1.168 56 Q HN 0.669 nan 8.270 nan 0.000 0.565 57 N N -0.573 117.924 118.700 -0.337 0.000 2.693 57 N HA -0.239 4.499 4.740 -0.003 0.000 0.249 57 N C 0.431 175.701 175.510 -0.399 0.000 1.119 57 N CA 1.284 53.984 53.050 -0.584 0.000 0.717 57 N CB -1.241 36.405 38.487 -1.401 0.000 1.071 57 N HN 1.050 nan 8.380 nan 0.000 0.555 58 G N -2.464 106.221 108.800 -0.191 0.000 2.159 58 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.227 58 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.227 58 G C 0.449 175.326 174.900 -0.039 0.000 0.986 58 G CA 0.523 45.570 45.100 -0.088 0.000 0.651 58 G HN 0.825 nan 8.290 nan 0.000 0.523 59 G N -0.054 108.721 108.800 -0.043 0.000 2.537 59 G HA2 0.575 4.533 3.960 -0.003 0.000 0.273 59 G HA3 0.575 4.533 3.960 -0.003 0.000 0.273 59 G C 0.238 175.166 174.900 0.047 0.000 1.189 59 G CA 0.656 45.775 45.100 0.032 0.000 0.881 59 G HN 0.851 nan 8.290 nan 0.000 0.535 60 S N -1.290 114.466 115.700 0.094 0.000 2.578 60 S HA 0.386 4.854 4.470 -0.003 0.000 0.283 60 S C -0.287 174.403 174.600 0.151 0.000 1.195 60 S CA -0.579 57.661 58.200 0.066 0.000 1.050 60 S CB 1.518 64.708 63.200 -0.017 0.000 1.012 60 S HN 0.744 nan 8.310 nan 0.000 0.511 61 c N 2.678 121.342 118.600 0.105 0.000 2.329 61 c HA 0.805 5.373 4.570 -0.003 0.000 0.329 61 c C 0.124 174.304 174.090 0.151 0.000 1.275 61 c CA -0.409 56.022 56.329 0.170 0.000 1.726 61 c CB -0.543 42.016 42.510 0.082 0.000 2.291 61 c HN 0.951 nan 8.230 nan 0.000 0.514 62 K N 4.062 124.613 120.400 0.253 0.000 2.507 62 K HA 0.546 4.864 4.320 -0.003 0.000 0.253 62 K C -0.374 176.345 176.600 0.197 0.000 0.969 62 K CA -0.412 55.986 56.287 0.185 0.000 0.908 62 K CB 0.594 33.219 32.500 0.208 0.000 1.127 62 K HN 0.918 nan 8.250 nan 0.000 0.437 63 D N 1.093 121.578 120.400 0.141 0.000 2.382 63 D HA 0.210 4.848 4.640 -0.003 0.000 0.240 63 D C 0.072 176.442 176.300 0.116 0.000 1.146 63 D CA -0.022 54.064 54.000 0.144 0.000 0.897 63 D CB 0.789 41.641 40.800 0.087 0.000 1.197 63 D HN 0.356 nan 8.370 nan 0.000 0.432 64 Q N -0.109 119.759 119.800 0.113 0.000 2.496 64 Q HA 0.349 4.687 4.340 -0.003 0.000 0.286 64 Q C -0.779 175.256 176.000 0.058 0.000 1.103 64 Q CA -1.303 54.544 55.803 0.073 0.000 0.813 64 Q CB 2.000 30.770 28.738 0.052 0.000 1.444 64 Q HN 0.525 nan 8.270 nan 0.000 0.443 65 L N 1.902 123.149 121.223 0.039 0.000 2.660 65 L HA -0.134 4.204 4.340 -0.003 0.000 0.272 65 L C 0.470 177.360 176.870 0.033 0.000 1.194 65 L CA 1.560 56.418 54.840 0.031 0.000 0.945 65 L CB -0.246 41.826 42.059 0.021 0.000 1.212 65 L HN 0.687 nan 8.230 nan 0.000 0.490 66 Q N 1.508 121.331 119.800 0.038 0.000 2.348 66 Q HA -0.211 4.127 4.340 -0.003 0.000 0.221 66 Q C 0.527 176.562 176.000 0.058 0.000 0.735 66 Q CA 1.628 57.455 55.803 0.040 0.000 1.351 66 Q CB -2.769 25.983 28.738 0.024 0.000 1.640 66 Q HN 1.365 nan 8.270 nan 0.000 0.667 67 S N -2.528 113.221 115.700 0.082 0.000 2.764 67 S HA 0.747 5.215 4.470 -0.003 0.000 0.289 67 S C -1.050 173.682 174.600 0.219 0.000 1.235 67 S CA -0.460 57.830 58.200 0.150 0.000 1.081 67 S CB 0.830 64.056 63.200 0.044 0.000 1.319 67 S HN 1.253 nan 8.310 nan 0.000 0.492 68 Y N -0.373 119.937 120.300 0.017 0.000 2.818 68 Y HA 0.928 5.477 4.550 -0.003 0.000 0.322 68 Y C -1.235 174.682 175.900 0.028 0.000 1.323 68 Y CA -1.727 56.392 58.100 0.031 0.000 1.090 68 Y CB 0.745 39.224 38.460 0.032 0.000 1.328 68 Y HN 0.840 nan 8.280 nan 0.000 0.482 69 I N 1.321 121.944 120.570 0.089 0.000 2.627 69 I HA 0.323 4.491 4.170 -0.003 0.000 0.288 69 I C -1.555 174.656 176.117 0.156 0.000 1.202 69 I CA -0.449 60.826 61.300 -0.043 0.000 1.050 69 I CB 1.823 39.813 38.000 -0.017 0.000 1.264 69 I HN 0.775 nan 8.210 nan 0.000 0.429 70 c N 6.283 124.930 118.600 0.078 0.000 2.307 70 c HA 0.467 5.035 4.570 -0.003 0.000 0.340 70 c C -0.136 173.982 174.090 0.048 0.000 1.275 70 c CA -0.437 55.998 56.329 0.178 0.000 1.811 70 c CB -0.410 42.196 42.510 0.159 0.000 2.372 70 c HN 0.366 nan 8.230 nan 0.000 0.531 71 F N 2.516 122.492 119.950 0.043 0.000 2.413 71 F HA 0.295 4.821 4.527 -0.003 0.000 0.359 71 F C 0.948 176.771 175.800 0.039 0.000 1.122 71 F CA -0.315 57.705 58.000 0.034 0.000 1.160 71 F CB 0.058 39.075 39.000 0.029 0.000 1.146 71 F HN 0.529 nan 8.300 nan 0.000 0.514 72 c N 3.101 121.793 118.600 0.153 0.000 2.443 72 c HA 0.772 5.340 4.570 -0.003 0.000 0.369 72 c C 1.051 175.241 174.090 0.166 0.000 1.241 72 c CA -1.189 55.226 56.329 0.143 0.000 2.413 72 c CB 0.399 42.987 42.510 0.131 0.000 2.451 72 c HN 0.881 nan 8.230 nan 0.000 0.595 73 L N 2.270 123.612 121.223 0.198 0.000 2.464 73 L HA 0.333 4.671 4.340 -0.003 0.000 0.264 73 L C -0.976 176.015 176.870 0.201 0.000 1.199 73 L CA -0.816 54.150 54.840 0.211 0.000 0.818 73 L CB -1.451 40.763 42.059 0.257 0.000 1.102 73 L HN 0.690 nan 8.230 nan 0.000 0.473 74 P HA -0.186 nan 4.420 nan 0.000 0.218 74 P C 1.321 178.610 177.300 -0.019 0.000 1.152 74 P CA 2.333 65.463 63.100 0.050 0.000 0.857 74 P CB 0.169 31.889 31.700 0.033 0.000 0.787 75 A N -3.037 119.721 122.820 -0.104 0.000 2.278 75 A HA 0.198 4.516 4.320 -0.003 0.000 0.212 75 A C 0.214 177.353 177.584 -0.741 0.000 1.213 75 A CA 0.283 52.061 52.037 -0.432 0.000 0.840 75 A CB -0.717 17.926 19.000 -0.595 0.000 0.866 75 A HN 0.063 nan 8.150 nan 0.000 0.489 76 F N -0.407 119.543 119.950 -0.001 0.000 2.576 76 F HA 0.538 5.063 4.527 -0.003 0.000 0.313 76 F C 0.243 176.024 175.800 -0.031 0.000 1.078 76 F CA -0.896 57.082 58.000 -0.037 0.000 0.921 76 F CB 1.736 40.699 39.000 -0.062 0.000 1.232 76 F HN 0.348 nan 8.300 nan 0.000 0.459 77 E N 0.382 120.666 120.200 0.140 0.000 2.446 77 E HA 0.851 5.199 4.350 -0.003 0.000 0.269 77 E C -0.697 175.933 176.600 0.049 0.000 0.977 77 E CA -1.555 54.886 56.400 0.068 0.000 0.854 77 E CB 2.296 32.012 29.700 0.026 0.000 1.545 77 E HN 0.973 nan 8.360 nan 0.000 0.448 78 G N 0.005 108.815 108.800 0.018 0.000 2.539 78 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.686 78 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.686 78 G C 0.042 174.941 174.900 -0.002 0.000 1.258 78 G CA -0.093 45.012 45.100 0.009 0.000 0.846 78 G HN 0.593 nan 8.290 nan 0.000 0.647 79 R N 0.169 120.664 120.500 -0.009 0.000 2.113 79 R HA -0.132 4.206 4.340 -0.003 0.000 0.244 79 R C 1.688 178.013 176.300 0.042 0.000 1.142 79 R CA 2.257 58.343 56.100 -0.023 0.000 0.953 79 R CB -0.232 30.054 30.300 -0.023 0.000 0.860 79 R HN 0.620 nan 8.270 nan 0.000 0.438 80 N N -1.329 117.411 118.700 0.066 0.000 2.273 80 N HA 0.144 4.882 4.740 -0.003 0.000 0.231 80 N C -0.543 174.979 175.510 0.020 0.000 1.134 80 N CA -0.042 53.060 53.050 0.087 0.000 0.856 80 N CB 0.754 39.287 38.487 0.076 0.000 1.068 80 N HN 0.188 nan 8.380 nan 0.000 0.510 81 c N 1.753 120.363 118.600 0.016 0.000 4.297 81 c HA -0.134 4.434 4.570 -0.003 0.000 0.290 81 c C 2.098 176.144 174.090 -0.073 0.000 1.444 81 c CA 1.031 57.356 56.329 -0.007 0.000 1.982 81 c CB -2.002 40.481 42.510 -0.045 0.000 1.276 81 c HN 0.653 nan 8.230 nan 0.000 0.797 82 E N -0.038 120.134 120.200 -0.047 0.000 2.481 82 E HA -0.021 4.327 4.350 -0.003 0.000 0.195 82 E C 0.327 176.881 176.600 -0.077 0.000 1.047 82 E CA 0.713 57.065 56.400 -0.080 0.000 0.867 82 E CB -0.027 29.660 29.700 -0.023 0.000 0.858 82 E HN 0.639 nan 8.360 nan 0.000 0.513 83 T N 1.501 116.054 114.554 -0.001 0.000 2.767 83 T HA 0.248 4.596 4.350 -0.003 0.000 0.288 83 T C -1.119 173.620 174.700 0.066 0.000 0.963 83 T CA -0.356 61.766 62.100 0.037 0.000 1.019 83 T CB 0.467 69.363 68.868 0.046 0.000 0.923 83 T HN 0.157 nan 8.240 nan 0.000 0.468 84 H N 2.729 121.894 119.070 0.158 0.000 2.761 84 H HA 0.235 4.789 4.556 -0.003 0.000 0.284 84 H C 1.300 176.591 175.328 -0.062 0.000 1.105 84 H CA -0.311 55.777 56.048 0.067 0.000 1.352 84 H CB 0.934 30.755 29.762 0.097 0.000 1.423 84 H HN 0.547 nan 8.280 nan 0.000 0.464 85 K N 1.863 122.208 120.400 -0.092 0.000 2.026 85 K HA -0.145 4.173 4.320 -0.003 0.000 0.208 85 K C 0.819 177.382 176.600 -0.062 0.000 1.048 85 K CA 1.217 57.453 56.287 -0.085 0.000 0.929 85 K CB 0.148 32.562 32.500 -0.144 0.000 0.713 85 K HN 0.640 nan 8.250 nan 0.000 0.439 86 D N 0.859 121.201 120.400 -0.097 0.000 2.417 86 D HA -0.144 4.494 4.640 -0.003 0.000 0.225 86 D C 0.452 176.734 176.300 -0.030 0.000 0.983 86 D CA 1.150 55.110 54.000 -0.067 0.000 0.949 86 D CB -0.007 40.745 40.800 -0.079 0.000 0.879 86 D HN 0.185 nan 8.370 nan 0.000 0.520 87 D N -0.479 119.920 120.400 -0.003 0.000 2.651 87 D HA 0.019 4.657 4.640 -0.003 0.000 0.280 87 D C -0.321 175.990 176.300 0.018 0.000 1.496 87 D CA 0.021 54.026 54.000 0.008 0.000 0.792 87 D CB 0.327 41.150 40.800 0.038 0.000 1.144 87 D HN 0.095 nan 8.370 nan 0.000 0.470 88 Q N 0.645 120.451 119.800 0.010 0.000 2.506 88 Q HA 0.235 4.573 4.340 -0.003 0.000 0.380 88 Q C -0.331 175.670 176.000 0.001 0.000 0.867 88 Q CA -0.607 55.202 55.803 0.010 0.000 1.093 88 Q CB 1.129 29.875 28.738 0.014 0.000 1.388 88 Q HN -0.035 nan 8.270 nan 0.000 0.400 89 L N 3.087 124.310 121.223 -0.001 0.000 2.384 89 L HA 0.322 4.660 4.340 -0.003 0.000 0.258 89 L C -0.544 176.324 176.870 -0.003 0.000 1.266 89 L CA -0.002 54.837 54.840 -0.002 0.000 1.162 89 L CB -0.412 41.646 42.059 -0.001 0.000 1.375 89 L HN 0.390 nan 8.230 nan 0.000 0.420 90 I N -2.249 118.317 120.570 -0.005 0.000 3.108 90 I HA 0.375 4.543 4.170 -0.003 0.000 0.312 90 I C 0.721 176.830 176.117 -0.014 0.000 1.095 90 I CA -0.924 60.369 61.300 -0.011 0.000 1.000 90 I CB 1.515 39.510 38.000 -0.008 0.000 1.229 90 I HN -0.002 nan 8.210 nan 0.000 0.454 91 c N 1.234 119.821 118.600 -0.022 0.000 2.468 91 c HA 0.046 4.614 4.570 -0.003 0.000 0.277 91 c C 2.189 176.270 174.090 -0.014 0.000 1.400 91 c CA 0.075 56.391 56.329 -0.021 0.000 1.770 91 c CB -0.465 42.025 42.510 -0.033 0.000 1.905 91 c HN 0.694 nan 8.230 nan 0.000 0.519 92 V N 1.845 121.750 119.914 -0.015 0.000 3.623 92 V HA 0.051 4.169 4.120 -0.003 0.000 0.271 92 V C 0.348 176.438 176.094 -0.008 0.000 1.248 92 V CA 0.924 63.217 62.300 -0.011 0.000 1.156 92 V CB -0.826 30.989 31.823 -0.012 0.000 0.870 92 V HN 0.546 nan 8.190 nan 0.000 0.453 93 N N 1.623 120.318 118.700 -0.007 0.000 2.626 93 N HA 0.149 4.887 4.740 -0.003 0.000 0.242 93 N C 0.065 175.571 175.510 -0.006 0.000 1.005 93 N CA -0.198 52.849 53.050 -0.006 0.000 0.905 93 N CB 0.379 38.863 38.487 -0.005 0.000 1.128 93 N HN 0.108 nan 8.380 nan 0.000 0.512 94 E N 2.040 122.237 120.200 -0.005 0.000 2.328 94 E HA -0.322 4.026 4.350 -0.003 0.000 0.233 94 E C -0.122 176.476 176.600 -0.003 0.000 1.219 94 E CA 0.667 57.064 56.400 -0.005 0.000 0.717 94 E CB -1.760 27.936 29.700 -0.007 0.000 1.210 94 E HN 0.876 nan 8.360 nan 0.000 0.381 95 N N -0.987 117.712 118.700 -0.001 0.000 2.708 95 N HA -0.290 4.448 4.740 -0.003 0.000 0.251 95 N C 0.791 176.302 175.510 0.003 0.000 1.123 95 N CA 2.376 55.429 53.050 0.004 0.000 0.739 95 N CB -1.044 37.449 38.487 0.010 0.000 1.113 95 N HN 0.886 nan 8.380 nan 0.000 0.561 96 G N -1.922 106.877 108.800 -0.002 0.000 2.175 96 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.265 96 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.265 96 G C 1.512 176.412 174.900 -0.001 0.000 0.979 96 G CA 1.041 46.140 45.100 -0.003 0.000 0.663 96 G HN 1.734 nan 8.290 nan 0.000 0.533 97 G N -2.264 106.535 108.800 -0.002 0.000 2.162 97 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.260 97 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.260 97 G C 0.665 175.563 174.900 -0.003 0.000 0.976 97 G CA 0.756 45.853 45.100 -0.004 0.000 0.655 97 G HN 1.570 nan 8.290 nan 0.000 0.533 98 c N 0.214 118.814 118.600 0.000 0.000 2.539 98 c HA 0.452 5.020 4.570 -0.003 0.000 0.392 98 c C 1.904 175.985 174.090 -0.015 0.000 1.269 98 c CA 0.036 56.364 56.329 -0.002 0.000 2.250 98 c CB 1.329 43.848 42.510 0.015 0.000 2.584 98 c HN 0.579 nan 8.230 nan 0.000 0.589 99 E N 0.093 120.272 120.200 -0.036 0.000 2.107 99 E HA -0.113 4.235 4.350 -0.003 0.000 0.191 99 E C 1.336 177.876 176.600 -0.100 0.000 0.982 99 E CA 1.375 57.737 56.400 -0.063 0.000 0.809 99 E CB 0.307 29.963 29.700 -0.073 0.000 0.756 99 E HN 0.737 nan 8.360 nan 0.000 0.459 100 Q N -1.368 118.358 119.800 -0.123 0.000 1.989 100 Q HA 0.141 4.479 4.340 -0.003 0.000 0.166 100 Q C -0.339 175.680 176.000 0.031 0.000 0.536 100 Q CA -0.396 55.291 55.803 -0.194 0.000 0.651 100 Q CB 0.423 28.849 28.738 -0.520 0.000 1.468 100 Q HN 0.045 nan 8.270 nan 0.000 0.350 101 Y N 0.506 120.786 120.300 -0.034 0.000 2.308 101 Y HA 0.366 4.914 4.550 -0.004 0.000 0.329 101 Y C -0.214 175.671 175.900 -0.025 0.000 1.111 101 Y CA -1.964 56.122 58.100 -0.022 0.000 1.179 101 Y CB 1.209 39.663 38.460 -0.009 0.000 1.201 101 Y HN 0.309 nan 8.280 nan 0.000 0.483 102 c N 2.403 121.084 118.600 0.136 0.000 2.379 102 c HA 0.771 5.339 4.570 -0.003 0.000 0.323 102 c C -0.255 173.817 174.090 -0.030 0.000 1.262 102 c CA -0.281 56.069 56.329 0.036 0.000 1.581 102 c CB -0.009 42.510 42.510 0.014 0.000 2.221 102 c HN 0.815 nan 8.230 nan 0.000 0.497 103 S N 4.382 120.034 115.700 -0.080 0.000 2.552 103 S HA 0.400 4.868 4.470 -0.003 0.000 0.314 103 S C -0.913 173.465 174.600 -0.370 0.000 1.099 103 S CA -0.386 57.681 58.200 -0.221 0.000 1.070 103 S CB 0.751 63.809 63.200 -0.236 0.000 0.998 103 S HN 0.818 nan 8.310 nan 0.000 0.474 104 D N 2.406 122.617 120.400 -0.314 0.000 2.302 104 D HA 0.246 4.884 4.640 -0.003 0.000 0.248 104 D C -0.377 175.672 176.300 -0.419 0.000 1.094 104 D CA 0.175 54.018 54.000 -0.261 0.000 0.897 104 D CB 0.577 41.306 40.800 -0.119 0.000 1.200 104 D HN 0.495 nan 8.370 nan 0.000 0.429 105 H N 0.465 119.536 119.070 0.002 0.000 2.609 105 H HA 0.173 4.727 4.556 -0.003 0.000 0.344 105 H C -0.138 175.190 175.328 0.001 0.000 1.040 105 H CA -0.467 55.582 56.048 0.002 0.000 1.216 105 H CB 1.239 31.002 29.762 0.003 0.000 1.529 105 H HN 0.138 nan 8.280 nan 0.000 0.519 106 T N 2.550 117.183 114.554 0.132 0.000 2.542 106 T HA 0.046 4.394 4.350 -0.003 0.000 0.246 106 T C 1.382 176.120 174.700 0.063 0.000 1.052 106 T CA 1.620 63.765 62.100 0.074 0.000 1.251 106 T CB -0.439 68.464 68.868 0.059 0.000 1.031 106 T HN 0.962 nan 8.240 nan 0.000 0.498 107 G N 3.223 112.051 108.800 0.047 0.000 2.205 107 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.261 107 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.261 107 G C 0.329 175.248 174.900 0.032 0.000 0.980 107 G CA 0.355 45.474 45.100 0.031 0.000 0.632 107 G HN 1.178 nan 8.290 nan 0.000 0.533 108 T N -2.582 112.005 114.554 0.054 0.000 2.865 108 T HA 0.671 5.019 4.350 -0.003 0.000 0.294 108 T C -0.251 174.497 174.700 0.080 0.000 1.119 108 T CA -0.478 61.653 62.100 0.050 0.000 1.007 108 T CB 2.270 71.153 68.868 0.026 0.000 1.225 108 T HN 0.334 nan 8.240 nan 0.000 0.515 109 K N 1.298 121.738 120.400 0.068 0.000 2.484 109 K HA 0.077 4.395 4.320 -0.003 0.000 0.280 109 K C 0.618 177.299 176.600 0.134 0.000 1.013 109 K CA -0.323 56.008 56.287 0.074 0.000 1.029 109 K CB 0.371 32.903 32.500 0.053 0.000 0.902 109 K HN 0.698 nan 8.250 nan 0.000 0.481 110 R N 1.702 122.249 120.500 0.079 0.000 2.638 110 R HA -0.028 4.310 4.340 -0.003 0.000 0.268 110 R C -0.553 175.803 176.300 0.093 0.000 1.006 110 R CA 0.224 56.350 56.100 0.042 0.000 1.088 110 R CB 0.238 30.531 30.300 -0.011 0.000 0.950 110 R HN 0.466 nan 8.270 nan 0.000 0.419 111 S N 2.051 117.818 115.700 0.111 0.000 2.549 111 S HA 0.571 5.039 4.470 -0.003 0.000 0.297 111 S C -0.230 174.406 174.600 0.059 0.000 1.115 111 S CA -1.049 57.220 58.200 0.115 0.000 1.059 111 S CB 1.065 64.389 63.200 0.208 0.000 1.046 111 S HN 0.680 nan 8.310 nan 0.000 0.506 112 c N 2.306 120.940 118.600 0.056 0.000 2.398 112 c HA 0.774 5.342 4.570 -0.003 0.000 0.364 112 c C 0.801 174.930 174.090 0.065 0.000 1.219 112 c CA -0.734 55.626 56.329 0.051 0.000 2.312 112 c CB 0.241 42.768 42.510 0.029 0.000 2.428 112 c HN 0.945 nan 8.230 nan 0.000 0.564 113 R N 0.415 120.963 120.500 0.080 0.000 2.831 113 R HA 0.737 5.075 4.340 -0.003 0.000 0.266 113 R C -1.573 174.728 176.300 0.002 0.000 1.051 113 R CA -0.516 55.635 56.100 0.085 0.000 0.943 113 R CB 1.310 31.706 30.300 0.159 0.000 1.228 113 R HN 0.666 nan 8.270 nan 0.000 0.467 114 c N -0.049 118.533 118.600 -0.030 0.000 2.779 114 c HA 0.416 4.984 4.570 -0.003 0.000 0.314 114 c C 0.019 173.999 174.090 -0.184 0.000 1.231 114 c CA -0.730 55.492 56.329 -0.178 0.000 1.652 114 c CB 1.455 43.949 42.510 -0.027 0.000 2.198 114 c HN 0.677 nan 8.230 nan 0.000 0.483 115 H N 1.028 119.839 119.070 -0.432 0.000 2.771 115 H HA 0.108 4.663 4.556 -0.002 0.000 0.364 115 H C -0.034 175.386 175.328 0.155 0.000 1.133 115 H CA 0.486 56.457 56.048 -0.127 0.000 1.423 115 H CB 0.742 30.391 29.762 -0.189 0.000 1.425 115 H HN 0.698 nan 8.280 nan 0.000 0.606 116 E N 1.034 121.141 120.200 -0.156 0.000 2.653 116 E HA 0.082 4.430 4.350 -0.003 0.000 0.264 116 E C 1.217 177.969 176.600 0.253 0.000 0.949 116 E CA 1.277 57.693 56.400 0.027 0.000 0.953 116 E CB -0.061 29.596 29.700 -0.072 0.000 0.925 116 E HN 0.849 nan 8.360 nan 0.000 0.475 117 G N 0.993 109.843 108.800 0.084 0.000 2.175 117 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.244 117 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.244 117 G C -0.469 174.228 174.900 -0.338 0.000 0.982 117 G CA 0.063 45.099 45.100 -0.107 0.000 0.641 117 G HN 0.408 nan 8.290 nan 0.000 0.527 118 Y N 0.323 120.636 120.300 0.023 0.000 2.553 118 Y HA 0.657 5.204 4.550 -0.005 0.000 0.347 118 Y C 0.360 176.254 175.900 -0.010 0.000 1.019 118 Y CA -0.275 57.825 58.100 -0.000 0.000 1.032 118 Y CB 2.429 40.883 38.460 -0.010 0.000 1.284 118 Y HN 0.577 nan 8.280 nan 0.000 0.466 119 S N 1.245 117.035 115.700 0.150 0.000 2.569 119 S HA 0.669 5.137 4.470 -0.003 0.000 0.280 119 S C -1.712 172.929 174.600 0.068 0.000 1.111 119 S CA -0.864 57.384 58.200 0.080 0.000 0.887 119 S CB 1.813 65.038 63.200 0.042 0.000 1.095 119 S HN 0.594 nan 8.310 nan 0.000 0.476 120 L N 2.335 123.584 121.223 0.044 0.000 2.380 120 L HA 0.473 4.811 4.340 -0.003 0.000 0.273 120 L C -0.284 176.601 176.870 0.026 0.000 1.138 120 L CA -0.288 54.571 54.840 0.031 0.000 0.832 120 L CB 0.209 42.284 42.059 0.027 0.000 1.124 120 L HN 0.757 nan 8.230 nan 0.000 0.454 121 L N 3.840 125.075 121.223 0.021 0.000 2.488 121 L HA 0.344 4.682 4.340 -0.003 0.000 0.249 121 L C 1.629 178.506 176.870 0.013 0.000 1.151 121 L CA -0.089 54.761 54.840 0.016 0.000 0.806 121 L CB 0.590 42.657 42.059 0.015 0.000 1.261 121 L HN 0.839 nan 8.230 nan 0.000 0.484 122 A N 0.619 123.445 122.820 0.010 0.000 1.908 122 A HA -0.225 4.093 4.320 -0.003 0.000 0.218 122 A C 1.612 179.201 177.584 0.008 0.000 1.181 122 A CA 1.856 53.898 52.037 0.008 0.000 0.627 122 A CB -0.766 18.238 19.000 0.006 0.000 0.818 122 A HN 0.938 nan 8.150 nan 0.000 0.445 123 D N -1.559 118.845 120.400 0.007 0.000 2.384 123 D HA 0.159 4.797 4.640 -0.003 0.000 0.222 123 D C 1.275 177.580 176.300 0.008 0.000 0.976 123 D CA 1.211 55.215 54.000 0.006 0.000 0.915 123 D CB -0.886 39.916 40.800 0.004 0.000 0.896 123 D HN 0.930 nan 8.370 nan 0.000 0.523 124 G N -0.590 108.217 108.800 0.011 0.000 2.184 124 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.264 124 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.264 124 G C 0.968 175.876 174.900 0.013 0.000 0.975 124 G CA 1.381 46.490 45.100 0.015 0.000 0.642 124 G HN 1.016 nan 8.290 nan 0.000 0.536 125 V N -4.130 115.788 119.914 0.007 0.000 3.251 125 V HA 0.543 4.661 4.120 -0.003 0.000 0.239 125 V C 1.255 177.343 176.094 -0.010 0.000 1.332 125 V CA 1.213 63.514 62.300 0.001 0.000 1.224 125 V CB 0.257 32.080 31.823 -0.000 0.000 1.004 125 V HN 0.385 nan 8.190 nan 0.000 0.464 126 S N 0.507 116.202 115.700 -0.007 0.000 2.601 126 S HA 0.560 5.028 4.470 -0.003 0.000 0.271 126 S C -0.162 174.435 174.600 -0.004 0.000 1.305 126 S CA -0.080 58.114 58.200 -0.010 0.000 1.022 126 S CB 1.144 64.344 63.200 0.000 0.000 0.940 126 S HN 0.688 nan 8.310 nan 0.000 0.525 127 c N 1.237 119.835 118.600 -0.005 0.000 2.614 127 c HA 0.851 5.419 4.570 -0.003 0.000 0.320 127 c C 0.543 174.705 174.090 0.120 0.000 1.200 127 c CA -0.620 55.734 56.329 0.041 0.000 1.700 127 c CB 1.599 44.086 42.510 -0.038 0.000 2.275 127 c HN 0.800 nan 8.230 nan 0.000 0.492 128 T N 2.429 117.085 114.554 0.170 0.000 2.916 128 T HA 0.497 4.845 4.350 -0.003 0.000 0.298 128 T C -2.900 171.856 174.700 0.093 0.000 1.031 128 T CA -0.925 61.249 62.100 0.124 0.000 0.993 128 T CB 1.469 70.366 68.868 0.048 0.000 1.045 128 T HN 0.375 nan 8.240 nan 0.000 0.454 129 P HA 0.124 nan 4.420 nan 0.000 0.264 129 P C 0.648 177.840 177.300 -0.179 0.000 1.193 129 P CA 0.118 63.048 63.100 -0.283 0.000 0.763 129 P CB 0.496 32.057 31.700 -0.232 0.000 0.810 130 T N -0.894 113.538 114.554 -0.205 0.000 3.023 130 T HA 0.272 4.620 4.350 -0.003 0.000 0.253 130 T C 0.608 175.237 174.700 -0.117 0.000 1.038 130 T CA 0.003 62.034 62.100 -0.114 0.000 0.962 130 T CB -0.415 68.414 68.868 -0.066 0.000 1.018 130 T HN 0.262 nan 8.240 nan 0.000 0.521 131 V N -1.908 117.907 119.914 -0.165 0.000 3.182 131 V HA 0.619 4.737 4.120 -0.003 0.000 0.311 131 V C 1.105 177.097 176.094 -0.169 0.000 1.221 131 V CA -0.903 61.317 62.300 -0.133 0.000 1.060 131 V CB 1.851 33.617 31.823 -0.094 0.000 1.164 131 V HN 0.079 nan 8.190 nan 0.000 0.466 132 E N -0.628 119.479 120.200 -0.155 0.000 2.060 132 E HA 0.092 4.440 4.350 -0.003 0.000 0.189 132 E C -0.350 175.962 176.600 -0.480 0.000 0.974 132 E CA 0.774 56.999 56.400 -0.291 0.000 0.808 132 E CB 0.149 29.725 29.700 -0.206 0.000 0.768 132 E HN 0.750 nan 8.360 nan 0.000 0.453 133 Y N 1.097 121.362 120.300 -0.057 0.000 2.863 133 Y HA 0.323 4.874 4.550 0.001 0.000 0.348 133 Y C -2.258 173.603 175.900 -0.066 0.000 1.028 133 Y CA -2.681 55.389 58.100 -0.049 0.000 1.213 133 Y CB 0.877 39.322 38.460 -0.025 0.000 1.120 133 Y HN 0.053 nan 8.280 nan 0.000 0.598 134 P HA 0.042 nan 4.420 nan 0.000 0.268 134 P C -0.147 177.186 177.300 0.056 0.000 1.205 134 P CA -0.511 62.514 63.100 -0.126 0.000 0.771 134 P CB 0.462 31.954 31.700 -0.347 0.000 0.858 135 C N 1.242 120.610 119.300 0.114 0.000 2.657 135 C HA 0.524 4.982 4.460 -0.003 0.000 0.420 135 C C 1.491 176.540 174.990 0.099 0.000 1.323 135 C CA 0.408 59.486 59.018 0.099 0.000 1.894 135 C CB -1.124 26.652 27.740 0.060 0.000 2.681 135 C HN 1.040 nan 8.230 nan 0.000 0.613 136 G N 2.647 111.475 108.800 0.046 0.000 2.143 136 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.248 136 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.248 136 G C -0.197 174.735 174.900 0.054 0.000 0.991 136 G CA 0.373 45.485 45.100 0.020 0.000 0.689 136 G HN 0.916 nan 8.290 nan 0.000 0.522 137 K N -0.258 120.192 120.400 0.083 0.000 2.316 137 K HA 0.643 4.961 4.320 -0.003 0.000 0.251 137 K C -0.239 176.404 176.600 0.072 0.000 0.934 137 K CA -0.886 55.449 56.287 0.080 0.000 0.802 137 K CB 2.174 34.732 32.500 0.097 0.000 1.171 137 K HN 0.165 nan 8.250 nan 0.000 0.426 138 I N 4.378 124.982 120.570 0.056 0.000 2.347 138 I HA 0.158 4.326 4.170 -0.003 0.000 0.283 138 I C -1.696 174.457 176.117 0.059 0.000 1.058 138 I CA -2.138 59.193 61.300 0.052 0.000 1.202 138 I CB 1.402 39.421 38.000 0.032 0.000 1.386 138 I HN 0.277 nan 8.210 nan 0.000 0.475 139 P HA -0.128 nan 4.420 nan 0.000 0.218 139 P C 1.712 179.053 177.300 0.067 0.000 1.149 139 P CA 0.894 64.057 63.100 0.104 0.000 0.817 139 P CB 0.382 32.214 31.700 0.220 0.000 0.785 140 I N -1.452 119.151 120.570 0.055 0.000 2.454 140 I HA -0.169 3.999 4.170 -0.003 0.000 0.254 140 I C 1.901 178.034 176.117 0.027 0.000 1.156 140 I CA 1.468 62.790 61.300 0.037 0.000 1.433 140 I CB -0.414 37.602 38.000 0.027 0.000 1.082 140 I HN -0.114 nan 8.210 nan 0.000 0.432 141 L N -1.209 120.030 121.223 0.027 0.000 2.425 141 L HA 0.101 4.439 4.340 -0.003 0.000 0.215 141 L C 1.246 178.127 176.870 0.018 0.000 1.065 141 L CA -0.077 54.775 54.840 0.019 0.000 0.842 141 L CB -0.372 41.698 42.059 0.018 0.000 1.033 141 L HN 0.038 nan 8.230 nan 0.000 0.474 142 E N 0.000 120.214 120.200 0.023 0.000 2.725 142 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 142 E CA 0.000 56.409 56.400 0.015 0.000 0.976 142 E CB 0.000 29.709 29.700 0.015 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440