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 1agq_1_B DATA FIRST_RESID 38 DATA SEQUENCE KNRGcVLTAI HLNVTDLGLG YETKEELIFR YcSGScEAAE TMYDKILKNL DATA SEQUENCE SRSRRLTSXX VGQACcRPVA FDDDLSFLDD SLVYHILRKH SAKRcGcI 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 38 K HA 0.000 nan 4.320 nan 0.000 0.191 38 K C 0.000 176.595 176.600 -0.008 0.000 0.988 38 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 38 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 39 N N 3.574 122.268 118.700 -0.010 0.000 2.936 39 N HA 0.128 4.867 4.740 -0.001 0.000 0.243 39 N C 0.396 175.896 175.510 -0.017 0.000 1.149 39 N CA -0.367 52.677 53.050 -0.011 0.000 0.914 39 N CB 0.918 39.400 38.487 -0.008 0.000 1.179 39 N HN 0.339 nan 8.380 nan 0.000 0.502 40 R N 0.204 120.694 120.500 -0.017 0.000 2.285 40 R HA -0.031 4.309 4.340 -0.001 0.000 0.213 40 R C 1.657 177.943 176.300 -0.025 0.000 1.068 40 R CA 0.463 56.550 56.100 -0.022 0.000 1.004 40 R CB -0.145 30.143 30.300 -0.019 0.000 0.873 40 R HN 0.350 nan 8.270 nan 0.000 0.467 41 G N 0.448 109.236 108.800 -0.019 0.000 2.650 41 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.214 41 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.214 41 G C 0.445 175.330 174.900 -0.024 0.000 1.136 41 G CA -0.150 44.939 45.100 -0.019 0.000 0.789 41 G HN 0.328 nan 8.290 nan 0.000 0.536 42 c N 2.582 121.165 118.600 -0.028 0.000 2.383 42 c HA 0.619 5.188 4.570 -0.001 0.000 0.350 42 c C 0.603 174.658 174.090 -0.058 0.000 1.173 42 c CA -0.974 55.334 56.329 -0.035 0.000 1.645 42 c CB -1.571 40.920 42.510 -0.030 0.000 2.221 42 c HN 0.322 nan 8.230 nan 0.000 0.528 43 V N 5.464 125.333 119.914 -0.075 0.000 2.960 43 V HA 0.731 4.850 4.120 -0.001 0.000 0.315 43 V C -0.711 175.281 176.094 -0.169 0.000 1.087 43 V CA -1.019 61.217 62.300 -0.108 0.000 0.982 43 V CB 1.730 33.494 31.823 -0.098 0.000 1.039 43 V HN 0.669 nan 8.190 nan 0.000 0.437 44 L N 2.598 123.708 121.223 -0.188 0.000 2.292 44 L HA 0.763 5.102 4.340 -0.001 0.000 0.284 44 L C 0.177 176.854 176.870 -0.322 0.000 1.065 44 L CA 0.887 55.572 54.840 -0.258 0.000 0.806 44 L CB 1.312 43.250 42.059 -0.203 0.000 1.175 44 L HN 1.025 nan 8.230 nan 0.000 0.431 45 T N 4.599 118.834 114.554 -0.532 0.000 2.848 45 T HA 0.805 5.154 4.350 -0.001 0.000 0.285 45 T C -0.657 173.778 174.700 -0.442 0.000 0.995 45 T CA -0.393 61.375 62.100 -0.554 0.000 0.970 45 T CB 1.557 69.874 68.868 -0.919 0.000 0.976 45 T HN 0.791 nan 8.240 nan 0.000 0.441 46 A N 3.049 125.756 122.820 -0.189 0.000 2.325 46 A HA 0.918 5.237 4.320 -0.001 0.000 0.333 46 A C -0.780 176.854 177.584 0.083 0.000 1.155 46 A CA -0.779 51.224 52.037 -0.057 0.000 0.814 46 A CB 0.661 19.635 19.000 -0.045 0.000 1.206 46 A HN 0.917 nan 8.150 nan 0.000 0.482 47 I N 1.547 122.228 120.570 0.184 0.000 2.571 47 I HA 0.265 4.434 4.170 -0.001 0.000 0.289 47 I C -0.586 175.677 176.117 0.245 0.000 1.115 47 I CA -0.384 61.053 61.300 0.230 0.000 1.045 47 I CB 1.454 39.635 38.000 0.302 0.000 1.238 47 I HN 0.913 nan 8.210 nan 0.000 0.424 48 H N 8.104 127.233 119.070 0.100 0.000 2.819 48 H HA 0.492 5.048 4.556 -0.001 0.000 0.303 48 H C -1.590 173.781 175.328 0.072 0.000 1.058 48 H CA -0.137 55.958 56.048 0.078 0.000 1.471 48 H CB 0.842 30.632 29.762 0.046 0.000 1.480 48 H HN 0.544 nan 8.280 nan 0.000 0.517 49 L N 3.809 124.887 121.223 -0.241 0.000 2.303 49 L HA 0.309 4.648 4.340 -0.001 0.000 0.256 49 L C -0.361 176.328 176.870 -0.301 0.000 1.034 49 L CA -1.112 53.569 54.840 -0.265 0.000 0.832 49 L CB 2.355 44.364 42.059 -0.082 0.000 1.403 49 L HN 0.684 nan 8.230 nan 0.000 0.419 50 N N -1.018 117.549 118.700 -0.223 0.000 2.498 50 N HA 0.235 4.974 4.740 -0.001 0.000 0.287 50 N C 0.737 176.170 175.510 -0.127 0.000 1.097 50 N CA -0.593 52.360 53.050 -0.162 0.000 0.973 50 N CB 2.315 40.727 38.487 -0.125 0.000 1.153 50 N HN 0.306 nan 8.380 nan 0.000 0.472 51 V N 1.013 120.837 119.914 -0.150 0.000 2.568 51 V HA -0.255 3.864 4.120 -0.001 0.000 0.253 51 V C 2.245 178.310 176.094 -0.049 0.000 1.072 51 V CA 2.144 64.355 62.300 -0.149 0.000 1.084 51 V CB -1.061 30.537 31.823 -0.375 0.000 0.676 51 V HN 0.928 nan 8.190 nan 0.000 0.469 52 T N -3.261 111.261 114.554 -0.054 0.000 3.035 52 T HA -0.143 4.206 4.350 -0.001 0.000 0.268 52 T C 1.404 176.075 174.700 -0.048 0.000 1.109 52 T CA 1.114 63.200 62.100 -0.023 0.000 1.119 52 T CB -0.317 68.537 68.868 -0.023 0.000 0.900 52 T HN 0.401 nan 8.240 nan 0.000 0.503 53 D N 1.452 121.808 120.400 -0.073 0.000 2.312 53 D HA 0.085 4.724 4.640 -0.001 0.000 0.211 53 D C 1.830 178.067 176.300 -0.105 0.000 0.964 53 D CA 0.450 54.397 54.000 -0.089 0.000 0.877 53 D CB -0.112 40.625 40.800 -0.106 0.000 0.924 53 D HN 0.445 nan 8.370 nan 0.000 0.515 54 L N -0.380 120.785 121.223 -0.097 0.000 2.465 54 L HA 0.089 4.428 4.340 -0.001 0.000 0.224 54 L C 1.586 178.392 176.870 -0.107 0.000 1.145 54 L CA 0.488 55.256 54.840 -0.121 0.000 0.834 54 L CB -0.496 41.520 42.059 -0.070 0.000 0.944 54 L HN 0.041 nan 8.230 nan 0.000 0.451 55 G N 0.391 109.136 108.800 -0.092 0.000 2.179 55 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.257 55 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.257 55 G C 0.522 175.340 174.900 -0.136 0.000 1.010 55 G CA 0.122 45.161 45.100 -0.102 0.000 0.736 55 G HN 0.213 nan 8.290 nan 0.000 0.513 56 L N -0.023 121.095 121.223 -0.174 0.000 2.592 56 L HA 0.438 4.777 4.340 -0.001 0.000 0.227 56 L C 2.221 178.761 176.870 -0.550 0.000 1.127 56 L CA 1.421 56.059 54.840 -0.337 0.000 0.884 56 L CB -0.558 41.295 42.059 -0.343 0.000 1.065 56 L HN 1.331 nan 8.230 nan 0.000 0.457 57 G N -1.967 106.621 108.800 -0.353 0.000 2.157 57 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.248 57 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.248 57 G C 0.040 174.777 174.900 -0.271 0.000 0.979 57 G CA -0.165 44.757 45.100 -0.296 0.000 0.650 57 G HN 0.239 nan 8.290 nan 0.000 0.529 58 Y N 1.044 121.302 120.300 -0.070 0.000 2.359 58 Y HA 0.505 5.054 4.550 -0.001 0.000 0.330 58 Y C 0.970 176.862 175.900 -0.012 0.000 1.143 58 Y CA -0.671 57.397 58.100 -0.053 0.000 1.318 58 Y CB 0.786 39.240 38.460 -0.010 0.000 1.234 58 Y HN 0.211 nan 8.280 nan 0.000 0.522 59 E N 1.939 122.259 120.200 0.200 0.000 2.103 59 E HA 0.349 4.698 4.350 -0.001 0.000 0.254 59 E C -0.471 176.215 176.600 0.143 0.000 0.940 59 E CA -0.385 56.090 56.400 0.124 0.000 0.771 59 E CB 1.138 30.895 29.700 0.096 0.000 1.153 59 E HN 0.590 nan 8.360 nan 0.000 0.428 60 T N 0.651 115.263 114.554 0.095 0.000 2.769 60 T HA 0.243 4.592 4.350 -0.001 0.000 0.306 60 T C -0.254 174.439 174.700 -0.012 0.000 1.400 60 T CA -0.628 61.508 62.100 0.061 0.000 1.007 60 T CB 1.311 70.211 68.868 0.054 0.000 1.392 60 T HN 0.262 nan 8.240 nan 0.000 0.500 61 K N 0.490 120.877 120.400 -0.022 0.000 2.358 61 K HA 0.211 4.530 4.320 -0.001 0.000 0.197 61 K C 0.171 176.726 176.600 -0.075 0.000 1.025 61 K CA -0.199 56.069 56.287 -0.033 0.000 1.104 61 K CB 0.385 32.882 32.500 -0.005 0.000 0.855 61 K HN 0.467 nan 8.250 nan 0.000 0.531 62 E N 2.465 122.570 120.200 -0.158 0.000 2.452 62 E HA -0.066 4.283 4.350 -0.001 0.000 0.261 62 E C -0.688 175.797 176.600 -0.191 0.000 0.987 62 E CA 0.806 57.059 56.400 -0.245 0.000 0.926 62 E CB 0.451 29.786 29.700 -0.609 0.000 0.934 62 E HN 0.065 nan 8.360 nan 0.000 0.452 63 E N 2.647 122.790 120.200 -0.095 0.000 2.339 63 E HA 0.693 5.042 4.350 -0.001 0.000 0.262 63 E C -0.852 175.772 176.600 0.040 0.000 0.934 63 E CA -1.048 55.349 56.400 -0.004 0.000 0.802 63 E CB 1.599 31.413 29.700 0.191 0.000 1.275 63 E HN 0.493 nan 8.360 nan 0.000 0.427 64 L N -2.305 118.993 121.223 0.125 0.000 2.710 64 L HA 0.546 4.885 4.340 -0.001 0.000 0.260 64 L C -1.561 175.468 176.870 0.265 0.000 0.993 64 L CA -1.155 53.786 54.840 0.169 0.000 0.877 64 L CB 1.287 43.430 42.059 0.141 0.000 1.461 64 L HN 0.372 nan 8.230 nan 0.000 0.413 65 I N 2.727 123.426 120.570 0.216 0.000 2.297 65 I HA 0.291 4.460 4.170 -0.001 0.000 0.291 65 I C -0.474 175.764 176.117 0.200 0.000 1.033 65 I CA 0.052 61.472 61.300 0.200 0.000 1.253 65 I CB 0.723 38.783 38.000 0.100 0.000 1.396 65 I HN 0.541 nan 8.210 nan 0.000 0.476 66 F N 7.934 127.944 119.950 0.100 0.000 2.404 66 F HA 0.510 5.037 4.527 -0.000 0.000 0.345 66 F C 0.064 175.932 175.800 0.114 0.000 1.110 66 F CA -0.410 57.648 58.000 0.096 0.000 1.130 66 F CB 0.649 39.714 39.000 0.107 0.000 1.129 66 F HN 0.391 nan 8.300 nan 0.000 0.500 67 R N 5.912 125.966 120.500 -0.743 0.000 2.599 67 R HA 0.421 4.760 4.340 -0.001 0.000 0.295 67 R C -1.639 174.204 176.300 -0.762 0.000 0.963 67 R CA -0.927 54.819 56.100 -0.589 0.000 0.883 67 R CB 2.055 32.153 30.300 -0.337 0.000 1.171 67 R HN 0.777 nan 8.270 nan 0.000 0.450 68 Y N -1.728 118.238 120.300 -0.556 0.000 2.576 68 Y HA 0.661 5.210 4.550 -0.001 0.000 0.346 68 Y C -0.927 174.868 175.900 -0.176 0.000 1.018 68 Y CA -1.422 56.472 58.100 -0.344 0.000 1.050 68 Y CB 1.005 39.382 38.460 -0.139 0.000 1.280 68 Y HN 0.399 nan 8.280 nan 0.000 0.474 69 c N 2.624 121.223 118.600 -0.001 0.000 2.355 69 c HA 0.905 5.474 4.570 -0.001 0.000 0.332 69 c C -0.365 173.767 174.090 0.070 0.000 1.255 69 c CA -0.219 56.076 56.329 -0.057 0.000 1.792 69 c CB 0.321 42.790 42.510 -0.069 0.000 2.300 69 c HN 0.938 nan 8.230 nan 0.000 0.515 70 S N 1.596 117.303 115.700 0.011 0.000 2.552 70 S HA 0.931 5.400 4.470 -0.001 0.000 0.272 70 S C -0.747 173.863 174.600 0.016 0.000 1.150 70 S CA 0.126 58.367 58.200 0.067 0.000 0.849 70 S CB 1.399 64.704 63.200 0.175 0.000 1.113 70 S HN 2.295 nan 8.310 nan 0.000 0.458 71 G N 0.705 109.522 108.800 0.027 0.000 2.361 71 G HA2 0.368 4.327 3.960 -0.001 0.000 0.331 71 G HA3 0.368 4.327 3.960 -0.001 0.000 0.331 71 G C -0.932 173.975 174.900 0.012 0.000 1.324 71 G CA -0.467 44.639 45.100 0.011 0.000 0.984 71 G HN 1.207 nan 8.290 nan 0.000 0.586 72 S N -1.532 114.172 115.700 0.006 0.000 2.584 72 S HA 0.496 4.966 4.470 -0.001 0.000 0.273 72 S C 0.207 174.810 174.600 0.004 0.000 1.311 72 S CA -0.050 58.154 58.200 0.007 0.000 1.034 72 S CB 1.366 64.569 63.200 0.005 0.000 0.939 72 S HN 1.028 nan 8.310 nan 0.000 0.513 73 c N 2.258 120.862 118.600 0.008 0.000 2.913 73 c HA 0.265 4.835 4.570 -0.001 0.000 0.246 73 c C 1.607 175.702 174.090 0.009 0.000 1.857 73 c CA -0.682 55.652 56.329 0.008 0.000 1.690 73 c CB -1.602 40.917 42.510 0.014 0.000 3.235 73 c HN 0.974 nan 8.230 nan 0.000 0.475 74 E N 1.831 122.034 120.200 0.005 0.000 2.160 74 E HA -0.098 4.251 4.350 -0.001 0.000 0.195 74 E C 1.223 177.824 176.600 0.002 0.000 0.991 74 E CA 0.905 57.307 56.400 0.003 0.000 0.810 74 E CB 0.145 29.845 29.700 0.001 0.000 0.742 74 E HN 0.693 nan 8.360 nan 0.000 0.466 75 A N 1.377 124.198 122.820 0.002 0.000 2.354 75 A HA 0.491 4.810 4.320 -0.001 0.000 0.281 75 A C 0.048 177.635 177.584 0.006 0.000 1.174 75 A CA -0.167 51.871 52.037 0.002 0.000 0.828 75 A CB 0.377 19.377 19.000 0.000 0.000 1.099 75 A HN 0.191 nan 8.150 nan 0.000 0.516 76 A N 2.460 125.283 122.820 0.004 0.000 2.520 76 A HA 0.360 4.679 4.320 -0.001 0.000 0.245 76 A C 0.642 178.235 177.584 0.016 0.000 1.072 76 A CA 0.137 52.180 52.037 0.011 0.000 0.761 76 A CB -0.025 18.976 19.000 0.002 0.000 1.004 76 A HN 0.891 nan 8.150 nan 0.000 0.499 77 E N 0.311 120.527 120.200 0.027 0.000 2.562 77 E HA 0.082 4.431 4.350 -0.001 0.000 0.214 77 E C 0.130 176.751 176.600 0.035 0.000 0.979 77 E CA 0.616 57.031 56.400 0.025 0.000 1.002 77 E CB 0.712 30.424 29.700 0.020 0.000 1.048 77 E HN 0.875 nan 8.360 nan 0.000 0.488 78 T N -3.023 111.564 114.554 0.054 0.000 2.883 78 T HA 0.316 4.665 4.350 -0.001 0.000 0.296 78 T C 0.674 175.420 174.700 0.077 0.000 1.117 78 T CA -0.737 61.406 62.100 0.072 0.000 1.006 78 T CB 1.803 70.736 68.868 0.109 0.000 1.191 78 T HN -0.112 nan 8.240 nan 0.000 0.508 79 M N 0.777 120.425 119.600 0.081 0.000 2.117 79 M HA 0.024 4.503 4.480 -0.001 0.000 0.262 79 M C 1.846 178.203 176.300 0.094 0.000 1.065 79 M CA 1.686 57.028 55.300 0.070 0.000 1.114 79 M CB -0.822 31.818 32.600 0.067 0.000 1.361 79 M HN 0.805 nan 8.290 nan 0.000 0.408 80 Y N 0.916 121.218 120.300 0.003 0.000 2.097 80 Y HA -0.310 4.239 4.550 -0.002 0.000 0.282 80 Y C 1.893 177.796 175.900 0.004 0.000 1.152 80 Y CA 2.397 60.499 58.100 0.004 0.000 1.136 80 Y CB -0.523 37.940 38.460 0.005 0.000 0.975 80 Y HN 0.322 nan 8.280 nan 0.000 0.498 81 D N -0.114 120.302 120.400 0.025 0.000 2.178 81 D HA -0.137 4.502 4.640 -0.001 0.000 0.202 81 D C 1.986 178.233 176.300 -0.088 0.000 0.974 81 D CA 1.189 55.146 54.000 -0.070 0.000 0.841 81 D CB -0.093 40.732 40.800 0.042 0.000 0.953 81 D HN 0.446 nan 8.370 nan 0.000 0.478 82 K N 0.363 120.736 120.400 -0.044 0.000 2.057 82 K HA -0.038 4.281 4.320 -0.001 0.000 0.206 82 K C 2.303 178.863 176.600 -0.067 0.000 1.050 82 K CA 0.552 56.815 56.287 -0.039 0.000 0.935 82 K CB 0.058 32.550 32.500 -0.014 0.000 0.715 82 K HN 0.135 nan 8.250 nan 0.000 0.439 83 I N 1.194 121.709 120.570 -0.092 0.000 2.226 83 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 83 I C 2.201 178.229 176.117 -0.149 0.000 1.100 83 I CA 1.162 62.398 61.300 -0.106 0.000 1.374 83 I CB -0.248 37.690 38.000 -0.103 0.000 1.057 83 I HN 0.152 nan 8.210 nan 0.000 0.413 84 L N 0.459 121.537 121.223 -0.243 0.000 2.042 84 L HA -0.263 4.076 4.340 -0.001 0.000 0.210 84 L C 2.594 179.391 176.870 -0.122 0.000 1.076 84 L CA 1.598 56.304 54.840 -0.224 0.000 0.749 84 L CB -0.536 41.337 42.059 -0.311 0.000 0.893 84 L HN 0.219 nan 8.230 nan 0.000 0.432 85 K N -0.177 120.165 120.400 -0.098 0.000 2.057 85 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 85 K C 1.926 178.496 176.600 -0.050 0.000 1.049 85 K CA 1.403 57.654 56.287 -0.060 0.000 0.931 85 K CB 0.041 32.514 32.500 -0.045 0.000 0.714 85 K HN 0.279 nan 8.250 nan 0.000 0.440 86 N N 0.716 119.385 118.700 -0.053 0.000 2.142 86 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 86 N C 1.711 177.198 175.510 -0.039 0.000 1.023 86 N CA 0.990 54.016 53.050 -0.040 0.000 0.852 86 N CB -0.153 38.313 38.487 -0.036 0.000 0.998 86 N HN 0.155 nan 8.380 nan 0.000 0.424 87 L N 0.060 121.252 121.223 -0.051 0.000 2.201 87 L HA -0.028 4.312 4.340 -0.001 0.000 0.212 87 L C 2.391 179.239 176.870 -0.037 0.000 1.105 87 L CA 0.665 55.479 54.840 -0.043 0.000 0.775 87 L CB -0.332 41.695 42.059 -0.054 0.000 0.913 87 L HN 0.156 nan 8.230 nan 0.000 0.440 88 S N 0.143 115.819 115.700 -0.041 0.000 2.371 88 S HA -0.183 4.286 4.470 -0.001 0.000 0.224 88 S C 2.190 176.777 174.600 -0.023 0.000 1.029 88 S CA 0.948 59.130 58.200 -0.031 0.000 0.978 88 S CB -0.074 63.107 63.200 -0.033 0.000 0.833 88 S HN 0.344 nan 8.310 nan 0.000 0.466 89 R N 0.727 121.213 120.500 -0.023 0.000 2.120 89 R HA -0.046 4.293 4.340 -0.001 0.000 0.234 89 R C 2.173 178.464 176.300 -0.015 0.000 1.123 89 R CA 1.790 57.880 56.100 -0.017 0.000 0.975 89 R CB -0.406 29.883 30.300 -0.017 0.000 0.866 89 R HN 0.591 nan 8.270 nan 0.000 0.446 90 S N -0.325 115.365 115.700 -0.017 0.000 2.603 90 S HA 0.086 4.555 4.470 -0.001 0.000 0.220 90 S C 0.344 174.937 174.600 -0.012 0.000 0.967 90 S CA -0.134 58.058 58.200 -0.014 0.000 0.920 90 S CB 0.299 63.491 63.200 -0.014 0.000 0.773 90 S HN 0.297 nan 8.310 nan 0.000 0.529 91 R N 0.127 120.619 120.500 -0.013 0.000 3.878 91 R HA -0.094 4.245 4.340 -0.001 0.000 0.330 91 R C 0.312 176.606 176.300 -0.010 0.000 1.186 91 R CA 0.812 56.905 56.100 -0.011 0.000 0.885 91 R CB -2.348 27.947 30.300 -0.008 0.000 1.377 91 R HN 0.455 nan 8.270 nan 0.000 0.523 92 R N -0.132 120.360 120.500 -0.013 0.000 2.280 92 R HA 0.218 4.557 4.340 -0.001 0.000 0.195 92 R C 0.435 176.727 176.300 -0.013 0.000 0.935 92 R CA 0.073 56.166 56.100 -0.012 0.000 1.033 92 R CB 0.336 30.629 30.300 -0.013 0.000 0.964 92 R HN 0.112 nan 8.270 nan 0.000 0.489 93 L N 1.153 122.365 121.223 -0.017 0.000 2.673 93 L HA 0.125 4.464 4.340 -0.001 0.000 0.255 93 L C -0.582 176.276 176.870 -0.021 0.000 1.015 93 L CA -0.279 54.550 54.840 -0.019 0.000 0.930 93 L CB 1.123 43.165 42.059 -0.028 0.000 1.185 93 L HN 0.114 nan 8.230 nan 0.000 0.457 94 T N 0.396 114.942 114.554 -0.013 0.000 2.946 94 T HA 0.249 4.599 4.350 -0.001 0.000 0.312 94 T C 0.817 175.508 174.700 -0.014 0.000 1.066 94 T CA 0.558 62.651 62.100 -0.012 0.000 1.138 94 T CB 0.614 69.478 68.868 -0.007 0.000 1.014 94 T HN 0.751 nan 8.240 nan 0.000 0.544 99 G N 1.742 110.581 108.800 0.065 0.000 2.351 99 G HA2 0.525 4.484 3.960 -0.001 0.000 0.287 99 G HA3 0.525 4.484 3.960 -0.001 0.000 0.287 99 G C -0.418 174.531 174.900 0.081 0.000 1.159 99 G CA -0.070 45.072 45.100 0.070 0.000 0.929 99 G HN 0.610 nan 8.290 nan 0.000 0.435 100 Q N 0.526 120.358 119.800 0.052 0.000 2.382 100 Q HA 0.549 4.888 4.340 -0.001 0.000 0.229 100 Q C 0.770 176.808 176.000 0.065 0.000 1.006 100 Q CA -0.059 55.772 55.803 0.047 0.000 0.916 100 Q CB 0.984 29.736 28.738 0.024 0.000 1.235 100 Q HN 0.765 nan 8.270 nan 0.000 0.512 101 A N 0.334 123.193 122.820 0.065 0.000 2.483 101 A HA 0.402 4.721 4.320 -0.001 0.000 0.238 101 A C -0.084 177.526 177.584 0.043 0.000 1.070 101 A CA -0.276 51.799 52.037 0.062 0.000 0.770 101 A CB -0.385 18.650 19.000 0.058 0.000 1.008 101 A HN 0.831 nan 8.150 nan 0.000 0.497 102 C N 0.103 119.427 119.300 0.040 0.000 2.707 102 C HA 0.691 5.150 4.460 -0.001 0.000 0.313 102 C C 0.246 175.250 174.990 0.023 0.000 1.209 102 C CA -1.237 57.801 59.018 0.033 0.000 1.635 102 C CB 0.363 28.127 27.740 0.040 0.000 2.206 102 C HN 1.019 nan 8.230 nan 0.000 0.485 103 c N 4.469 123.081 118.600 0.020 0.000 2.540 103 c HA 0.687 5.256 4.570 -0.001 0.000 0.377 103 c C 0.253 174.348 174.090 0.008 0.000 1.274 103 c CA 0.308 56.641 56.329 0.006 0.000 1.718 103 c CB -1.662 40.851 42.510 0.005 0.000 2.391 103 c HN 0.953 nan 8.230 nan 0.000 0.565 104 R N 4.812 125.303 120.500 -0.014 0.000 2.817 104 R HA 0.524 4.863 4.340 -0.001 0.000 0.268 104 R C -3.048 173.188 176.300 -0.106 0.000 1.027 104 R CA -1.932 54.154 56.100 -0.023 0.000 0.928 104 R CB 0.936 31.243 30.300 0.012 0.000 1.228 104 R HN 0.330 nan 8.270 nan 0.000 0.469 105 P HA 0.036 nan 4.420 nan 0.000 0.276 105 P C 0.856 177.927 177.300 -0.381 0.000 1.230 105 P CA -0.170 62.671 63.100 -0.432 0.000 0.776 105 P CB 0.612 31.754 31.700 -0.930 0.000 0.888 106 V N 0.192 119.927 119.914 -0.298 0.000 3.644 106 V HA 0.615 4.735 4.120 -0.001 0.000 0.267 106 V C 0.526 176.512 176.094 -0.180 0.000 1.277 106 V CA 0.431 62.628 62.300 -0.172 0.000 1.096 106 V CB -0.604 31.157 31.823 -0.103 0.000 0.828 106 V HN 0.525 nan 8.190 nan 0.000 0.446 107 A N -0.293 122.340 122.820 -0.312 0.000 2.549 107 A HA 0.840 5.159 4.320 -0.001 0.000 0.297 107 A C -1.523 175.825 177.584 -0.393 0.000 1.061 107 A CA -0.426 51.488 52.037 -0.206 0.000 0.690 107 A CB 1.620 20.557 19.000 -0.105 0.000 1.287 107 A HN 0.177 nan 8.150 nan 0.000 0.402 108 F N 0.832 120.773 119.950 -0.015 0.000 2.538 108 F HA 0.422 4.949 4.527 -0.001 0.000 0.325 108 F C 0.479 176.261 175.800 -0.031 0.000 1.066 108 F CA -0.285 57.697 58.000 -0.030 0.000 0.946 108 F CB 1.547 40.550 39.000 0.005 0.000 1.199 108 F HN 0.544 nan 8.300 nan 0.000 0.473 109 D N 1.043 121.515 120.400 0.119 0.000 2.362 109 D HA 0.013 4.652 4.640 -0.001 0.000 0.238 109 D C -0.397 175.992 176.300 0.149 0.000 1.212 109 D CA 0.221 54.258 54.000 0.063 0.000 0.902 109 D CB 0.547 41.331 40.800 -0.027 0.000 1.180 109 D HN 0.375 nan 8.370 nan 0.000 0.445 110 D N 0.634 121.119 120.400 0.141 0.000 2.382 110 D HA 0.022 4.662 4.640 -0.001 0.000 0.240 110 D C -0.164 176.278 176.300 0.237 0.000 1.146 110 D CA 0.002 54.096 54.000 0.157 0.000 0.897 110 D CB 0.444 41.312 40.800 0.112 0.000 1.197 110 D HN 0.158 nan 8.370 nan 0.000 0.432 111 D N 0.496 121.007 120.400 0.184 0.000 2.506 111 D HA 0.041 4.680 4.640 -0.001 0.000 0.234 111 D C -0.037 176.333 176.300 0.116 0.000 1.143 111 D CA 0.089 54.178 54.000 0.148 0.000 0.871 111 D CB 0.392 41.244 40.800 0.086 0.000 1.190 111 D HN 0.083 nan 8.370 nan 0.000 0.459 112 L N 1.482 122.705 121.223 0.001 0.000 2.298 112 L HA 0.365 4.704 4.340 -0.001 0.000 0.284 112 L C -0.674 176.193 176.870 -0.005 0.000 1.013 112 L CA -0.165 54.680 54.840 0.009 0.000 0.824 112 L CB 1.457 43.480 42.059 -0.061 0.000 1.221 112 L HN 0.104 nan 8.230 nan 0.000 0.418 113 S N 5.322 121.030 115.700 0.013 0.000 2.509 113 S HA 0.886 5.355 4.470 -0.001 0.000 0.297 113 S C -0.925 173.662 174.600 -0.022 0.000 1.118 113 S CA -0.295 57.814 58.200 -0.152 0.000 1.074 113 S CB 0.907 64.079 63.200 -0.048 0.000 1.038 113 S HN 0.570 nan 8.310 nan 0.000 0.498 114 F N 0.128 119.858 119.950 -0.368 0.000 2.741 114 F HA 0.641 5.168 4.527 -0.001 0.000 0.311 114 F C -2.221 173.451 175.800 -0.212 0.000 1.149 114 F CA -1.419 56.449 58.000 -0.219 0.000 0.930 114 F CB 0.701 39.592 39.000 -0.183 0.000 1.312 114 F HN 0.302 nan 8.300 nan 0.000 0.450 115 L N 2.653 123.902 121.223 0.044 0.000 2.317 115 L HA 0.423 4.763 4.340 -0.001 0.000 0.281 115 L C -0.489 176.501 176.870 0.199 0.000 1.024 115 L CA -0.920 53.919 54.840 -0.000 0.000 0.810 115 L CB 1.470 43.556 42.059 0.045 0.000 1.240 115 L HN 0.814 nan 8.230 nan 0.000 0.427 116 D N 0.415 120.931 120.400 0.194 0.000 2.440 116 D HA -0.003 4.636 4.640 -0.001 0.000 0.269 116 D C 0.494 176.898 176.300 0.174 0.000 1.249 116 D CA -0.433 53.746 54.000 0.298 0.000 1.055 116 D CB 0.595 41.625 40.800 0.383 0.000 1.104 116 D HN 0.363 nan 8.370 nan 0.000 0.561 117 D N -1.051 119.440 120.400 0.152 0.000 2.221 117 D HA -0.101 4.538 4.640 -0.001 0.000 0.204 117 D C 1.050 177.399 176.300 0.081 0.000 0.982 117 D CA 1.087 55.146 54.000 0.099 0.000 0.857 117 D CB -0.159 40.691 40.800 0.083 0.000 0.934 117 D HN 0.271 nan 8.370 nan 0.000 0.475 118 S N -0.148 115.607 115.700 0.090 0.000 2.614 118 S HA 0.117 4.586 4.470 -0.001 0.000 0.230 118 S C 0.726 175.354 174.600 0.047 0.000 0.952 118 S CA -0.313 57.925 58.200 0.064 0.000 0.949 118 S CB 0.564 63.804 63.200 0.066 0.000 0.786 118 S HN 0.083 nan 8.310 nan 0.000 0.478 119 L N 0.313 121.567 121.223 0.052 0.000 4.496 119 L HA -0.148 4.191 4.340 -0.001 0.000 0.419 119 L C -0.005 176.864 176.870 -0.003 0.000 1.139 119 L CA 0.357 55.216 54.840 0.031 0.000 0.975 119 L CB -2.277 39.797 42.059 0.025 0.000 2.099 119 L HN 0.202 nan 8.230 nan 0.000 0.818 120 V N 0.137 120.035 119.914 -0.027 0.000 2.555 120 V HA 0.094 4.213 4.120 -0.001 0.000 0.286 120 V C 0.476 176.367 176.094 -0.339 0.000 1.044 120 V CA -0.396 61.815 62.300 -0.149 0.000 1.026 120 V CB 1.016 32.749 31.823 -0.150 0.000 0.981 120 V HN 0.236 nan 8.190 nan 0.000 0.480 121 Y N 6.007 126.041 120.300 -0.442 0.000 2.359 121 Y HA 0.354 4.903 4.550 -0.001 0.000 0.330 121 Y C 0.223 175.682 175.900 -0.735 0.000 1.143 121 Y CA 0.105 57.926 58.100 -0.465 0.000 1.318 121 Y CB 0.247 38.544 38.460 -0.271 0.000 1.234 121 Y HN 0.659 nan 8.280 nan 0.000 0.522 122 H N 6.828 125.205 119.070 -1.154 0.000 2.961 122 H HA 0.479 5.035 4.556 -0.001 0.000 0.371 122 H C -1.321 173.298 175.328 -1.183 0.000 1.190 122 H CA -0.888 54.558 56.048 -1.004 0.000 1.138 122 H CB 2.417 31.452 29.762 -1.212 0.000 1.816 122 H HN 0.786 nan 8.280 nan 0.000 0.551 123 I N 2.622 122.921 120.570 -0.451 0.000 2.533 123 I HA 0.310 4.479 4.170 -0.001 0.000 0.290 123 I C -1.365 174.670 176.117 -0.137 0.000 1.056 123 I CA -0.724 60.401 61.300 -0.292 0.000 1.057 123 I CB 1.535 39.480 38.000 -0.091 0.000 1.240 123 I HN 0.331 nan 8.210 nan 0.000 0.423 124 L N 7.644 128.764 121.223 -0.171 0.000 2.282 124 L HA 0.588 4.927 4.340 -0.001 0.000 0.288 124 L C -0.366 176.399 176.870 -0.175 0.000 1.033 124 L CA -0.604 54.106 54.840 -0.217 0.000 0.807 124 L CB 1.329 43.076 42.059 -0.521 0.000 1.209 124 L HN 0.567 nan 8.230 nan 0.000 0.423 125 R N 2.911 123.412 120.500 0.002 0.000 2.599 125 R HA 0.376 4.715 4.340 -0.001 0.000 0.295 125 R C -0.492 175.843 176.300 0.058 0.000 0.963 125 R CA -1.042 55.100 56.100 0.071 0.000 0.883 125 R CB 1.690 32.000 30.300 0.016 0.000 1.171 125 R HN 0.419 nan 8.270 nan 0.000 0.450 126 K N 2.193 122.595 120.400 0.003 0.000 3.278 126 K HA -0.202 4.117 4.320 -0.001 0.000 0.270 126 K C 0.628 177.112 176.600 -0.194 0.000 0.955 126 K CA 1.013 56.995 56.287 -0.507 0.000 0.723 126 K CB -0.990 30.960 32.500 -0.915 0.000 1.382 126 K HN 0.788 nan 8.250 nan 0.000 0.461 127 H N -2.285 116.817 119.070 0.053 0.000 2.740 127 H HA 0.263 4.819 4.556 -0.001 0.000 0.265 127 H C 0.094 175.670 175.328 0.414 0.000 0.978 127 H CA 0.120 56.294 56.048 0.209 0.000 1.198 127 H CB 0.917 30.787 29.762 0.181 0.000 1.467 127 H HN 0.094 nan 8.280 nan 0.000 0.511 128 S N 0.105 115.722 115.700 -0.139 0.000 2.536 128 S HA 0.653 5.122 4.470 -0.001 0.000 0.271 128 S C -0.954 173.626 174.600 -0.034 0.000 1.134 128 S CA -0.180 57.932 58.200 -0.147 0.000 0.897 128 S CB 1.467 64.441 63.200 -0.376 0.000 1.094 128 S HN 0.648 nan 8.310 nan 0.000 0.473 129 A N 2.978 125.677 122.820 -0.201 0.000 2.388 129 A HA 0.500 4.820 4.320 -0.001 0.000 0.257 129 A C 0.803 178.246 177.584 -0.235 0.000 1.095 129 A CA -0.143 51.719 52.037 -0.292 0.000 0.791 129 A CB 0.415 19.227 19.000 -0.315 0.000 1.029 129 A HN 0.958 nan 8.150 nan 0.000 0.489 130 K N 0.765 121.026 120.400 -0.231 0.000 2.367 130 K HA 0.188 4.508 4.320 -0.001 0.000 0.198 130 K C 0.428 176.934 176.600 -0.156 0.000 1.132 130 K CA 0.361 56.559 56.287 -0.149 0.000 0.941 130 K CB 0.350 32.797 32.500 -0.089 0.000 1.052 130 K HN 0.719 nan 8.250 nan 0.000 0.507 131 R N 0.057 120.439 120.500 -0.197 0.000 2.651 131 R HA 0.394 4.734 4.340 -0.001 0.000 0.278 131 R C -1.484 174.699 176.300 -0.195 0.000 1.010 131 R CA -0.820 55.183 56.100 -0.163 0.000 0.896 131 R CB 2.194 32.419 30.300 -0.126 0.000 1.211 131 R HN 0.112 nan 8.270 nan 0.000 0.456 132 c N 0.939 119.447 118.600 -0.153 0.000 2.435 132 c HA 0.939 5.509 4.570 -0.001 0.000 0.333 132 c C 0.452 174.482 174.090 -0.099 0.000 1.202 132 c CA -0.421 55.825 56.329 -0.139 0.000 1.830 132 c CB 1.370 43.804 42.510 -0.126 0.000 2.326 132 c HN 0.957 nan 8.230 nan 0.000 0.507 133 G N 0.330 109.081 108.800 -0.081 0.000 2.673 133 G HA2 0.527 4.486 3.960 -0.001 0.000 0.292 133 G HA3 0.527 4.486 3.960 -0.001 0.000 0.292 133 G C -1.517 173.363 174.900 -0.032 0.000 1.450 133 G CA -0.308 44.761 45.100 -0.053 0.000 0.837 133 G HN 0.803 nan 8.290 nan 0.000 0.505 134 c N 1.490 120.080 118.600 -0.017 0.000 2.464 134 c HA 0.637 5.207 4.570 -0.001 0.000 0.370 134 c C 0.889 174.984 174.090 0.008 0.000 1.267 134 c CA -0.314 56.015 56.329 -0.000 0.000 1.781 134 c CB -2.208 40.305 42.510 0.005 0.000 2.431 134 c HN 0.617 nan 8.230 nan 0.000 0.556 135 I N 0.000 120.579 120.570 0.015 0.000 2.984 135 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 135 I CA 0.000 61.312 61.300 0.021 0.000 1.566 135 I CB 0.000 38.006 38.000 0.010 0.000 1.214 135 I HN 0.000 nan 8.210 nan 0.000 0.494