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 2pbc_1_A DATA FIRST_RESID 41 DATA SEQUENCE GSPIKSRKGD VLHMHYTGKL EDGTEFDSSL PQNQPFVFSL GTGQVIKGWD DATA SEQUENCE QGLLGMCEGE KRKLVIPSEL GYGERGAPPK IPGGATLVFE VELLKIERRT 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 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 41 G C 0.000 174.896 174.900 -0.006 0.000 0.946 41 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 42 S N 1.219 116.915 115.700 -0.007 0.000 2.496 42 S HA 0.598 5.068 4.470 0.000 0.000 0.221 42 S C -2.535 172.060 174.600 -0.009 0.000 1.260 42 S CA -0.792 57.404 58.200 -0.007 0.000 1.181 42 S CB 0.652 63.848 63.200 -0.007 0.000 1.136 42 S HN 0.527 nan 8.310 nan 0.000 0.467 43 P HA 0.203 nan 4.420 nan 0.000 0.263 43 P C 0.205 177.499 177.300 -0.011 0.000 1.195 43 P CA -0.261 62.833 63.100 -0.010 0.000 0.762 43 P CB 0.116 31.811 31.700 -0.009 0.000 0.799 44 I N 0.396 120.957 120.570 -0.014 0.000 2.823 44 I HA 0.414 4.584 4.170 0.000 0.000 0.290 44 I C 0.114 176.222 176.117 -0.016 0.000 1.091 44 I CA -0.531 60.760 61.300 -0.015 0.000 1.365 44 I CB 0.784 38.773 38.000 -0.018 0.000 1.427 44 I HN 0.343 nan 8.210 nan 0.000 0.583 45 K N 2.691 123.081 120.400 -0.016 0.000 2.508 45 K HA 0.476 4.796 4.320 0.000 0.000 0.260 45 K C -0.866 175.722 176.600 -0.020 0.000 0.949 45 K CA -0.678 55.599 56.287 -0.017 0.000 0.834 45 K CB 1.647 34.139 32.500 -0.013 0.000 1.365 45 K HN 0.797 nan 8.250 nan 0.000 0.437 46 S N 1.792 117.478 115.700 -0.023 0.000 2.537 46 S HA 0.142 4.612 4.470 0.000 0.000 0.286 46 S C 0.009 174.598 174.600 -0.019 0.000 1.299 46 S CA -0.528 57.655 58.200 -0.028 0.000 1.067 46 S CB 0.031 63.212 63.200 -0.032 0.000 0.864 46 S HN 0.798 nan 8.310 nan 0.000 0.494 47 R N 1.272 121.760 120.500 -0.020 0.000 2.869 47 R HA 0.510 4.850 4.340 0.000 0.000 0.263 47 R C -0.917 175.378 176.300 -0.007 0.000 1.066 47 R CA -1.265 54.829 56.100 -0.010 0.000 0.960 47 R CB 0.948 31.242 30.300 -0.010 0.000 1.221 47 R HN 0.606 nan 8.270 nan 0.000 0.474 48 K N -0.024 120.379 120.400 0.004 0.000 2.511 48 K HA 0.016 4.336 4.320 0.000 0.000 0.280 48 K C 0.544 177.144 176.600 0.001 0.000 1.008 48 K CA 2.052 58.346 56.287 0.012 0.000 1.050 48 K CB 0.029 32.538 32.500 0.015 0.000 0.889 48 K HN 0.877 nan 8.250 nan 0.000 0.484 49 G N 3.201 112.001 108.800 0.000 0.000 2.234 49 G HA2 -0.207 3.753 3.960 0.000 0.000 0.235 49 G HA3 -0.207 3.753 3.960 0.000 0.000 0.235 49 G C -0.136 174.742 174.900 -0.037 0.000 0.997 49 G CA 0.067 45.161 45.100 -0.011 0.000 0.623 49 G HN 0.701 nan 8.290 nan 0.000 0.514 50 D N 0.453 120.822 120.400 -0.053 0.000 2.382 50 D HA 0.414 5.054 4.640 0.000 0.000 0.240 50 D C 0.652 176.867 176.300 -0.143 0.000 1.146 50 D CA 0.144 54.096 54.000 -0.081 0.000 0.897 50 D CB 1.604 42.355 40.800 -0.082 0.000 1.197 50 D HN 0.155 nan 8.370 nan 0.000 0.432 51 V N 3.407 123.242 119.914 -0.133 0.000 2.406 51 V HA 0.253 4.374 4.120 0.000 0.000 0.272 51 V C 0.362 176.336 176.094 -0.201 0.000 1.043 51 V CA -0.465 61.717 62.300 -0.196 0.000 0.915 51 V CB 0.717 32.475 31.823 -0.109 0.000 0.988 51 V HN 0.248 nan 8.190 nan 0.000 0.466 52 L N 4.984 125.950 121.223 -0.428 0.000 2.334 52 L HA 0.601 4.941 4.340 0.000 0.000 0.276 52 L C -0.846 175.912 176.870 -0.188 0.000 1.014 52 L CA -0.854 53.808 54.840 -0.297 0.000 0.815 52 L CB 1.700 43.476 42.059 -0.472 0.000 1.268 52 L HN 0.596 nan 8.230 nan 0.000 0.428 53 H N 2.849 121.861 119.070 -0.097 0.000 2.541 53 H HA 0.557 5.114 4.556 0.000 0.000 0.316 53 H C -0.739 174.623 175.328 0.057 0.000 1.043 53 H CA -0.306 55.738 56.048 -0.007 0.000 1.232 53 H CB 1.602 31.339 29.762 -0.043 0.000 1.406 53 H HN 0.381 nan 8.280 nan 0.000 0.469 54 M N 3.068 122.841 119.600 0.288 0.000 2.259 54 M HA 0.313 4.793 4.480 0.000 0.000 0.304 54 M C -1.461 175.046 176.300 0.345 0.000 1.019 54 M CA -0.400 55.096 55.300 0.327 0.000 0.922 54 M CB 1.028 33.938 32.600 0.516 0.000 1.600 54 M HN 0.576 nan 8.290 nan 0.000 0.433 55 H N 3.824 123.078 119.070 0.307 0.000 2.511 55 H HA 0.518 5.074 4.556 0.000 0.000 0.346 55 H C -1.468 174.069 175.328 0.348 0.000 1.128 55 H CA 0.322 56.528 56.048 0.263 0.000 1.342 55 H CB 0.825 30.662 29.762 0.124 0.000 1.470 55 H HN 0.744 nan 8.280 nan 0.000 0.546 56 Y N -1.433 119.094 120.300 0.378 0.000 2.571 56 Y HA 0.510 5.060 4.550 0.001 0.000 0.341 56 Y C -1.076 174.963 175.900 0.231 0.000 1.076 56 Y CA -1.036 57.268 58.100 0.339 0.000 1.029 56 Y CB 0.997 39.786 38.460 0.550 0.000 1.308 56 Y HN 0.325 nan 8.280 nan 0.000 0.461 57 T N 2.389 117.068 114.554 0.208 0.000 2.841 57 T HA 0.665 5.015 4.350 0.000 0.000 0.285 57 T C -0.194 174.516 174.700 0.018 0.000 0.991 57 T CA -0.524 61.564 62.100 -0.021 0.000 0.966 57 T CB 1.273 70.098 68.868 -0.072 0.000 0.962 57 T HN 1.114 nan 8.240 nan 0.000 0.438 58 G N 2.557 111.159 108.800 -0.330 0.000 2.379 58 G HA2 0.693 4.653 3.960 0.000 0.000 0.327 58 G HA3 0.693 4.653 3.960 0.000 0.000 0.327 58 G C -0.910 173.362 174.900 -1.047 0.000 1.145 58 G CA -0.636 43.857 45.100 -1.012 0.000 0.905 58 G HN 0.541 nan 8.290 nan 0.000 0.466 59 K N 1.051 121.227 120.400 -0.373 0.000 2.385 59 K HA 0.531 4.851 4.320 0.000 0.000 0.248 59 K C -0.145 176.611 176.600 0.260 0.000 0.955 59 K CA -0.709 55.564 56.287 -0.024 0.000 0.816 59 K CB 2.542 35.022 32.500 -0.034 0.000 1.250 59 K HN 0.318 nan 8.250 nan 0.000 0.434 60 L N 1.336 122.708 121.223 0.248 0.000 2.468 60 L HA 0.193 4.533 4.340 0.000 0.000 0.254 60 L C 1.685 178.592 176.870 0.061 0.000 1.171 60 L CA -0.096 54.817 54.840 0.122 0.000 0.809 60 L CB 0.482 42.586 42.059 0.075 0.000 1.155 60 L HN 0.787 nan 8.230 nan 0.000 0.473 61 E N 0.309 120.529 120.200 0.033 0.000 2.153 61 E HA -0.200 4.150 4.350 0.000 0.000 0.194 61 E C 0.856 177.469 176.600 0.022 0.000 0.988 61 E CA 1.217 57.632 56.400 0.026 0.000 0.811 61 E CB 0.181 29.890 29.700 0.016 0.000 0.746 61 E HN 0.614 nan 8.360 nan 0.000 0.466 62 D N -0.952 119.460 120.400 0.020 0.000 2.392 62 D HA -0.068 4.572 4.640 0.000 0.000 0.228 62 D C 1.334 177.644 176.300 0.018 0.000 1.003 62 D CA 0.960 54.970 54.000 0.016 0.000 0.917 62 D CB 0.301 41.108 40.800 0.013 0.000 0.890 62 D HN 0.413 nan 8.370 nan 0.000 0.532 63 G N 1.136 109.950 108.800 0.023 0.000 2.284 63 G HA2 -0.318 3.642 3.960 0.000 0.000 0.247 63 G HA3 -0.318 3.642 3.960 0.000 0.000 0.247 63 G C 0.732 175.642 174.900 0.015 0.000 1.012 63 G CA 0.530 45.640 45.100 0.016 0.000 0.618 63 G HN 0.510 nan 8.290 nan 0.000 0.521 64 T N -0.236 114.334 114.554 0.027 0.000 2.829 64 T HA 0.438 4.788 4.350 0.000 0.000 0.293 64 T C 0.260 174.986 174.700 0.043 0.000 0.970 64 T CA 0.503 62.621 62.100 0.029 0.000 1.168 64 T CB 1.727 70.618 68.868 0.039 0.000 0.911 64 T HN 0.576 nan 8.240 nan 0.000 0.535 65 E N 2.648 122.842 120.200 -0.009 0.000 2.366 65 E HA 0.177 4.527 4.350 0.000 0.000 0.266 65 E C 0.208 176.798 176.600 -0.016 0.000 1.015 65 E CA -0.602 55.748 56.400 -0.083 0.000 0.906 65 E CB 0.257 29.889 29.700 -0.114 0.000 0.979 65 E HN 0.807 nan 8.360 nan 0.000 0.443 66 F N 2.170 122.091 119.950 -0.049 0.000 2.582 66 F HA 0.424 4.951 4.527 0.000 0.000 0.290 66 F C 0.204 175.996 175.800 -0.013 0.000 1.115 66 F CA -0.525 57.451 58.000 -0.041 0.000 1.445 66 F CB 0.531 39.495 39.000 -0.060 0.000 1.126 66 F HN 0.311 nan 8.300 nan 0.000 0.574 67 D N -0.580 119.543 120.400 -0.461 0.000 2.663 67 D HA 0.478 5.118 4.640 0.000 0.000 0.233 67 D C -1.601 174.521 176.300 -0.295 0.000 1.240 67 D CA -0.259 53.618 54.000 -0.205 0.000 0.774 67 D CB 2.241 43.095 40.800 0.089 0.000 1.443 67 D HN 0.105 nan 8.370 nan 0.000 0.441 68 S N 0.032 115.564 115.700 -0.280 0.000 2.543 68 S HA 0.425 4.895 4.470 0.000 0.000 0.274 68 S C 0.096 174.426 174.600 -0.449 0.000 1.149 68 S CA 0.119 58.038 58.200 -0.469 0.000 0.866 68 S CB 0.965 63.995 63.200 -0.282 0.000 1.111 68 S HN 0.559 nan 8.310 nan 0.000 0.457 69 S N 3.509 118.858 115.700 -0.586 0.000 2.558 69 S HA 0.192 4.662 4.470 0.000 0.000 0.217 69 S C 1.528 176.122 174.600 -0.012 0.000 0.975 69 S CA -0.004 58.099 58.200 -0.161 0.000 0.912 69 S CB -0.495 62.739 63.200 0.057 0.000 0.776 69 S HN 0.649 nan 8.310 nan 0.000 0.526 70 L N 0.981 122.103 121.223 -0.169 0.000 2.131 70 L HA 0.115 4.455 4.340 0.000 0.000 0.206 70 L C -0.640 176.161 176.870 -0.116 0.000 1.087 70 L CA 0.681 55.382 54.840 -0.232 0.000 0.767 70 L CB -1.557 40.341 42.059 -0.269 0.000 0.917 70 L HN 0.253 nan 8.230 nan 0.000 0.441 71 P HA -0.167 nan 4.420 nan 0.000 0.214 71 P C 1.153 178.443 177.300 -0.017 0.000 1.162 71 P CA 1.142 64.212 63.100 -0.050 0.000 0.879 71 P CB 0.009 31.681 31.700 -0.047 0.000 0.786 72 Q N -1.160 118.642 119.800 0.004 0.000 2.369 72 Q HA -0.039 4.302 4.340 0.000 0.000 0.206 72 Q C 0.523 176.560 176.000 0.061 0.000 0.963 72 Q CA 0.661 56.485 55.803 0.035 0.000 0.894 72 Q CB -1.160 27.610 28.738 0.053 0.000 0.965 72 Q HN 0.131 nan 8.270 nan 0.000 0.475 73 N N 0.663 119.405 118.700 0.069 0.000 2.738 73 N HA -0.202 4.539 4.740 0.000 0.000 0.249 73 N C -1.320 174.329 175.510 0.232 0.000 1.047 73 N CA 0.749 53.883 53.050 0.139 0.000 0.707 73 N CB -0.931 37.602 38.487 0.077 0.000 0.937 73 N HN 0.351 nan 8.380 nan 0.000 0.545 74 Q N 0.353 120.302 119.800 0.249 0.000 2.401 74 Q HA 0.565 4.905 4.340 0.000 0.000 0.260 74 Q C -2.707 173.409 176.000 0.193 0.000 1.034 74 Q CA -1.925 53.993 55.803 0.192 0.000 0.737 74 Q CB 1.315 30.144 28.738 0.152 0.000 1.227 74 Q HN 0.171 nan 8.270 nan 0.000 0.488 75 P HA 0.005 nan 4.420 nan 0.000 0.266 75 P C -1.118 176.308 177.300 0.210 0.000 1.195 75 P CA 0.043 63.114 63.100 -0.048 0.000 0.768 75 P CB 0.283 31.926 31.700 -0.095 0.000 0.838 76 F N 3.952 124.044 119.950 0.237 0.000 2.424 76 F HA 0.297 4.824 4.527 -0.000 0.000 0.356 76 F C -0.431 175.533 175.800 0.273 0.000 1.110 76 F CA -0.240 57.932 58.000 0.287 0.000 1.161 76 F CB 0.538 39.782 39.000 0.405 0.000 1.115 76 F HN -0.033 nan 8.300 nan 0.000 0.507 77 V N 8.068 127.775 119.914 -0.345 0.000 2.435 77 V HA 0.548 4.668 4.120 0.000 0.000 0.290 77 V C -0.554 175.397 176.094 -0.238 0.000 1.030 77 V CA -0.567 61.526 62.300 -0.344 0.000 0.881 77 V CB 1.004 32.496 31.823 -0.551 0.000 0.983 77 V HN 0.642 nan 8.190 nan 0.000 0.445 78 F N 1.413 121.220 119.950 -0.238 0.000 2.773 78 F HA 0.713 5.239 4.527 -0.000 0.000 0.314 78 F C -0.574 175.206 175.800 -0.034 0.000 1.160 78 F CA -1.131 56.792 58.000 -0.127 0.000 0.920 78 F CB 1.338 40.351 39.000 0.022 0.000 1.323 78 F HN 0.166 nan 8.300 nan 0.000 0.457 79 S N 2.163 117.888 115.700 0.041 0.000 2.438 79 S HA 0.522 4.993 4.470 0.000 0.000 0.293 79 S C -0.661 173.998 174.600 0.098 0.000 1.141 79 S CA -0.498 57.674 58.200 -0.046 0.000 1.080 79 S CB 0.927 64.138 63.200 0.018 0.000 0.978 79 S HN 0.724 nan 8.310 nan 0.000 0.479 80 L N 3.958 125.151 121.223 -0.050 0.000 2.416 80 L HA 0.521 4.862 4.340 0.000 0.000 0.272 80 L C 1.133 178.083 176.870 0.132 0.000 1.161 80 L CA 1.364 56.297 54.840 0.154 0.000 0.845 80 L CB -0.047 42.041 42.059 0.048 0.000 1.119 80 L HN 0.915 nan 8.230 nan 0.000 0.464 81 G N 1.973 110.874 108.800 0.168 0.000 2.136 81 G HA2 -0.301 3.659 3.960 0.000 0.000 0.242 81 G HA3 -0.301 3.659 3.960 0.000 0.000 0.242 81 G C 0.572 175.519 174.900 0.078 0.000 0.989 81 G CA 0.634 45.792 45.100 0.097 0.000 0.682 81 G HN 1.148 nan 8.290 nan 0.000 0.522 82 T N -3.111 111.503 114.554 0.100 0.000 3.044 82 T HA 0.491 4.841 4.350 0.000 0.000 0.260 82 T C 2.096 176.831 174.700 0.058 0.000 1.019 82 T CA 1.359 63.502 62.100 0.070 0.000 0.921 82 T CB 0.682 69.592 68.868 0.070 0.000 1.053 82 T HN 2.105 nan 8.240 nan 0.000 0.533 83 G N 1.747 110.582 108.800 0.057 0.000 2.148 83 G HA2 -0.365 3.595 3.960 0.000 0.000 0.254 83 G HA3 -0.365 3.595 3.960 0.000 0.000 0.254 83 G C 0.660 175.573 174.900 0.021 0.000 0.981 83 G CA 0.656 45.771 45.100 0.024 0.000 0.670 83 G HN 0.656 nan 8.290 nan 0.000 0.528 84 Q N -0.233 119.603 119.800 0.061 0.000 2.172 84 Q HA 0.254 4.594 4.340 0.000 0.000 0.200 84 Q C 1.574 177.568 176.000 -0.011 0.000 0.964 84 Q CA 1.625 57.466 55.803 0.063 0.000 0.855 84 Q CB 0.023 28.848 28.738 0.144 0.000 0.918 84 Q HN 1.146 nan 8.270 nan 0.000 0.444 85 V N -1.274 118.591 119.914 -0.081 0.000 3.204 85 V HA 0.420 4.540 4.120 0.000 0.000 0.316 85 V C 0.518 176.437 176.094 -0.292 0.000 1.160 85 V CA -1.324 60.786 62.300 -0.317 0.000 1.044 85 V CB 0.935 32.404 31.823 -0.591 0.000 1.136 85 V HN 0.283 nan 8.190 nan 0.000 0.455 86 I N -1.040 119.240 120.570 -0.483 0.000 2.872 86 I HA 0.171 4.341 4.170 0.000 0.000 0.291 86 I C 1.407 177.417 176.117 -0.178 0.000 1.216 86 I CA -0.062 60.995 61.300 -0.405 0.000 1.424 86 I CB 0.021 37.650 38.000 -0.619 0.000 1.351 86 I HN 0.717 nan 8.210 nan 0.000 0.592 87 K N 4.240 124.563 120.400 -0.128 0.000 2.089 87 K HA -0.171 4.149 4.320 0.000 0.000 0.210 87 K C 2.008 178.611 176.600 0.006 0.000 1.048 87 K CA 1.938 58.199 56.287 -0.043 0.000 0.926 87 K CB -0.588 31.886 32.500 -0.044 0.000 0.714 87 K HN 1.006 nan 8.250 nan 0.000 0.448 88 G N 0.373 109.178 108.800 0.009 0.000 2.450 88 G HA2 -0.229 3.732 3.960 0.000 0.000 0.220 88 G HA3 -0.229 3.732 3.960 0.000 0.000 0.220 88 G C 0.880 175.866 174.900 0.143 0.000 1.130 88 G CA 0.610 45.756 45.100 0.078 0.000 0.760 88 G HN 0.276 nan 8.290 nan 0.000 0.557 89 W N 1.037 122.223 121.300 -0.189 0.000 2.408 89 W HA 0.127 4.787 4.660 -0.000 0.000 0.311 89 W C 2.227 178.704 176.519 -0.070 0.000 1.190 89 W CA 0.852 58.078 57.345 -0.198 0.000 1.321 89 W CB -0.545 28.692 29.460 -0.372 0.000 1.143 89 W HN 0.118 nan 8.180 nan 0.000 0.501 90 D N -0.380 120.129 120.400 0.181 0.000 2.158 90 D HA -0.210 4.430 4.640 0.000 0.000 0.197 90 D C 2.031 178.382 176.300 0.085 0.000 0.995 90 D CA 1.916 56.001 54.000 0.142 0.000 0.846 90 D CB -0.505 40.355 40.800 0.101 0.000 0.941 90 D HN 0.472 nan 8.370 nan 0.000 0.456 91 Q N -1.036 118.799 119.800 0.057 0.000 2.402 91 Q HA 0.143 4.483 4.340 0.000 0.000 0.206 91 Q C 1.759 177.770 176.000 0.018 0.000 0.919 91 Q CA 1.019 56.842 55.803 0.033 0.000 0.923 91 Q CB 0.171 28.925 28.738 0.026 0.000 1.048 91 Q HN 0.124 nan 8.270 nan 0.000 0.515 92 G N 0.745 109.550 108.800 0.008 0.000 2.921 92 G HA2 0.161 4.121 3.960 0.000 0.000 0.213 92 G HA3 0.161 4.121 3.960 0.000 0.000 0.213 92 G C 0.973 175.831 174.900 -0.070 0.000 1.143 92 G CA -0.188 44.895 45.100 -0.029 0.000 0.764 92 G HN 0.233 nan 8.290 nan 0.000 0.542 93 L N 1.025 122.211 121.223 -0.061 0.000 2.910 93 L HA 0.429 4.769 4.340 0.000 0.000 0.252 93 L C 0.086 176.940 176.870 -0.026 0.000 1.195 93 L CA -0.240 54.553 54.840 -0.079 0.000 1.003 93 L CB 0.263 42.266 42.059 -0.093 0.000 1.328 93 L HN 0.020 nan 8.230 nan 0.000 0.540 94 L N 0.275 121.491 121.223 -0.012 0.000 2.417 94 L HA 0.375 4.715 4.340 0.000 0.000 0.268 94 L C 1.371 178.234 176.870 -0.012 0.000 1.158 94 L CA 0.319 55.156 54.840 -0.005 0.000 0.819 94 L CB 0.698 42.759 42.059 0.003 0.000 1.112 94 L HN 0.320 nan 8.230 nan 0.000 0.458 95 G N 2.578 111.371 108.800 -0.012 0.000 2.147 95 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 95 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 95 G C 0.040 174.931 174.900 -0.015 0.000 1.005 95 G CA -0.211 44.882 45.100 -0.012 0.000 0.713 95 G HN 0.460 nan 8.290 nan 0.000 0.515 96 M N 0.090 119.678 119.600 -0.019 0.000 2.180 96 M HA 0.403 4.883 4.480 0.000 0.000 0.358 96 M C 0.782 177.072 176.300 -0.016 0.000 1.233 96 M CA -0.487 54.801 55.300 -0.019 0.000 1.114 96 M CB 1.112 33.696 32.600 -0.027 0.000 1.594 96 M HN 0.225 nan 8.290 nan 0.000 0.467 97 C N 1.790 121.083 119.300 -0.012 0.000 2.422 97 C HA 0.232 4.692 4.460 0.000 0.000 0.364 97 C C 0.615 175.600 174.990 -0.008 0.000 1.251 97 C CA -0.845 58.167 59.018 -0.011 0.000 2.441 97 C CB 0.383 28.118 27.740 -0.008 0.000 2.393 97 C HN 0.723 nan 8.230 nan 0.000 0.606 98 E N 0.347 120.541 120.200 -0.010 0.000 2.414 98 E HA 0.352 4.702 4.350 0.000 0.000 0.263 98 E C 1.047 177.648 176.600 0.001 0.000 1.000 98 E CA 1.104 57.500 56.400 -0.007 0.000 0.914 98 E CB 0.212 29.902 29.700 -0.017 0.000 0.948 98 E HN 1.080 nan 8.360 nan 0.000 0.444 99 G N 2.747 111.555 108.800 0.013 0.000 2.157 99 G HA2 -0.331 3.630 3.960 0.000 0.000 0.248 99 G HA3 -0.331 3.630 3.960 0.000 0.000 0.248 99 G C 0.126 175.038 174.900 0.020 0.000 0.979 99 G CA 0.395 45.507 45.100 0.020 0.000 0.650 99 G HN 0.575 nan 8.290 nan 0.000 0.529 100 E N 0.479 120.688 120.200 0.015 0.000 2.231 100 E HA 0.611 4.961 4.350 0.000 0.000 0.277 100 E C 0.073 176.682 176.600 0.015 0.000 0.999 100 E CA -0.764 55.642 56.400 0.011 0.000 0.827 100 E CB 0.632 30.332 29.700 0.001 0.000 1.101 100 E HN 0.287 nan 8.360 nan 0.000 0.393 101 K N 2.797 123.206 120.400 0.015 0.000 2.156 101 K HA 0.488 4.808 4.320 0.000 0.000 0.254 101 K C -0.411 176.193 176.600 0.006 0.000 0.950 101 K CA -0.710 55.589 56.287 0.019 0.000 0.849 101 K CB 1.904 34.419 32.500 0.026 0.000 1.100 101 K HN 0.340 nan 8.250 nan 0.000 0.434 102 R N 1.337 121.837 120.500 0.001 0.000 2.698 102 R HA 0.246 4.586 4.340 0.000 0.000 0.275 102 R C -1.555 174.754 176.300 0.016 0.000 1.001 102 R CA -0.820 55.276 56.100 -0.006 0.000 0.896 102 R CB 1.803 32.078 30.300 -0.041 0.000 1.218 102 R HN 0.492 nan 8.270 nan 0.000 0.462 103 K N 4.306 124.724 120.400 0.030 0.000 2.206 103 K HA 0.432 4.752 4.320 0.000 0.000 0.264 103 K C -1.333 175.308 176.600 0.069 0.000 0.967 103 K CA -0.470 55.856 56.287 0.064 0.000 0.844 103 K CB 0.925 33.460 32.500 0.058 0.000 1.099 103 K HN 0.440 nan 8.250 nan 0.000 0.441 104 L N 4.767 126.067 121.223 0.129 0.000 2.372 104 L HA 0.385 4.726 4.340 0.000 0.000 0.274 104 L C -0.788 176.208 176.870 0.210 0.000 0.988 104 L CA -1.272 53.653 54.840 0.141 0.000 0.833 104 L CB 1.976 44.103 42.059 0.114 0.000 1.236 104 L HN 0.382 nan 8.230 nan 0.000 0.410 105 V N 5.027 125.028 119.914 0.144 0.000 2.498 105 V HA 0.382 4.502 4.120 0.000 0.000 0.279 105 V C 0.203 176.387 176.094 0.150 0.000 1.048 105 V CA -0.065 62.319 62.300 0.140 0.000 0.967 105 V CB 1.646 33.522 31.823 0.087 0.000 0.988 105 V HN 0.509 nan 8.190 nan 0.000 0.473 106 I N 6.732 127.408 120.570 0.177 0.000 2.542 106 I HA 0.321 4.491 4.170 0.000 0.000 0.278 106 I C -2.588 173.593 176.117 0.107 0.000 1.069 106 I CA -1.763 59.636 61.300 0.166 0.000 1.100 106 I CB 2.119 40.285 38.000 0.277 0.000 1.204 106 I HN 0.434 nan 8.210 nan 0.000 0.470 107 P HA 0.081 nan 4.420 nan 0.000 0.269 107 P C 0.635 177.950 177.300 0.025 0.000 1.217 107 P CA 0.128 63.251 63.100 0.038 0.000 0.783 107 P CB 0.650 32.367 31.700 0.028 0.000 0.898 108 S N 0.194 115.901 115.700 0.011 0.000 2.474 108 S HA -0.125 4.345 4.470 0.000 0.000 0.235 108 S C 1.373 175.961 174.600 -0.019 0.000 0.997 108 S CA 0.989 59.188 58.200 -0.002 0.000 0.949 108 S CB -0.691 62.511 63.200 0.003 0.000 0.766 108 S HN 0.521 nan 8.310 nan 0.000 0.517 109 E N 1.392 121.586 120.200 -0.011 0.000 2.219 109 E HA -0.058 4.292 4.350 0.000 0.000 0.198 109 E C 1.274 177.854 176.600 -0.033 0.000 0.998 109 E CA 0.845 57.234 56.400 -0.017 0.000 0.818 109 E CB -0.255 29.441 29.700 -0.007 0.000 0.741 109 E HN 0.489 nan 8.360 nan 0.000 0.477 110 L N -1.531 119.674 121.223 -0.031 0.000 2.766 110 L HA 0.333 4.673 4.340 0.000 0.000 0.242 110 L C 1.291 178.095 176.870 -0.110 0.000 1.136 110 L CA -0.131 54.681 54.840 -0.046 0.000 0.933 110 L CB 0.637 42.694 42.059 -0.003 0.000 1.241 110 L HN 0.121 nan 8.230 nan 0.000 0.522 111 G N -0.992 107.720 108.800 -0.146 0.000 3.157 111 G HA2 0.030 3.990 3.960 0.000 0.000 0.206 111 G HA3 0.030 3.990 3.960 0.000 0.000 0.206 111 G C 0.053 174.635 174.900 -0.530 0.000 1.903 111 G CA 0.079 44.967 45.100 -0.354 0.000 0.771 111 G HN 0.052 nan 8.290 nan 0.000 0.750 112 Y N 1.555 121.812 120.300 -0.071 0.000 2.555 112 Y HA 0.428 4.978 4.550 0.000 0.000 0.259 112 Y C 1.684 177.544 175.900 -0.066 0.000 1.179 112 Y CA -0.259 57.791 58.100 -0.083 0.000 1.230 112 Y CB 0.240 38.632 38.460 -0.113 0.000 1.146 112 Y HN 0.788 nan 8.280 nan 0.000 0.526 113 G N 0.688 109.506 108.800 0.029 0.000 2.641 113 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 113 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 113 G C 0.828 175.738 174.900 0.016 0.000 1.315 113 G CA 0.277 45.383 45.100 0.010 0.000 0.907 113 G HN 0.235 nan 8.290 nan 0.000 0.572 114 E N 0.208 120.412 120.200 0.005 0.000 2.274 114 E HA -0.020 4.331 4.350 0.000 0.000 0.194 114 E C 2.708 179.306 176.600 -0.002 0.000 0.996 114 E CA 0.850 57.249 56.400 -0.001 0.000 0.840 114 E CB -0.159 29.539 29.700 -0.004 0.000 0.772 114 E HN 0.563 nan 8.360 nan 0.000 0.491 115 R N 0.352 120.855 120.500 0.005 0.000 2.091 115 R HA -0.052 4.289 4.340 0.000 0.000 0.238 115 R C 1.232 177.526 176.300 -0.010 0.000 1.136 115 R CA 0.996 57.097 56.100 0.001 0.000 0.959 115 R CB -0.351 29.957 30.300 0.012 0.000 0.856 115 R HN 0.222 nan 8.270 nan 0.000 0.437 116 G N -0.672 108.133 108.800 0.008 0.000 2.782 116 G HA2 -0.105 3.855 3.960 0.000 0.000 0.228 116 G HA3 -0.105 3.855 3.960 0.000 0.000 0.228 116 G C -0.780 174.060 174.900 -0.100 0.000 1.372 116 G CA -0.385 44.694 45.100 -0.033 0.000 0.862 116 G HN 0.525 nan 8.290 nan 0.000 0.547 117 A N 1.045 123.712 122.820 -0.254 0.000 2.943 117 A HA 0.765 5.085 4.320 0.000 0.000 0.327 117 A C -1.716 175.715 177.584 -0.255 0.000 1.141 117 A CA -0.435 51.393 52.037 -0.347 0.000 0.773 117 A CB 1.129 19.661 19.000 -0.780 0.000 1.143 117 A HN 0.804 nan 8.150 nan 0.000 0.463 118 P HA 0.153 nan 4.420 nan 0.000 0.268 118 P C -1.691 175.552 177.300 -0.095 0.000 1.208 118 P CA -0.497 62.538 63.100 -0.109 0.000 0.777 118 P CB 0.640 32.296 31.700 -0.074 0.000 0.875 119 P HA 0.018 nan 4.420 nan 0.000 0.230 119 P C 1.299 178.564 177.300 -0.058 0.000 1.168 119 P CA 1.139 64.207 63.100 -0.053 0.000 0.793 119 P CB -0.123 31.561 31.700 -0.028 0.000 0.851 120 K N 0.726 121.090 120.400 -0.060 0.000 2.116 120 K HA 0.073 4.393 4.320 0.000 0.000 0.203 120 K C 1.361 177.877 176.600 -0.140 0.000 1.052 120 K CA 0.877 57.147 56.287 -0.029 0.000 0.952 120 K CB -0.834 31.717 32.500 0.085 0.000 0.729 120 K HN 0.235 nan 8.250 nan 0.000 0.446 121 I N 2.033 122.453 120.570 -0.250 0.000 2.359 121 I HA 0.240 4.411 4.170 0.000 0.000 0.284 121 I C -2.705 173.281 176.117 -0.218 0.000 1.018 121 I CA -2.491 58.596 61.300 -0.356 0.000 1.173 121 I CB 1.899 39.575 38.000 -0.540 0.000 1.326 121 I HN -0.005 nan 8.210 nan 0.000 0.462 122 P HA 0.023 nan 4.420 nan 0.000 0.267 122 P C 0.399 177.651 177.300 -0.081 0.000 1.200 122 P CA -0.148 62.893 63.100 -0.099 0.000 0.772 122 P CB 0.506 32.159 31.700 -0.078 0.000 0.855 123 G N 1.466 110.233 108.800 -0.054 0.000 2.305 123 G HA2 0.305 4.265 3.960 0.000 0.000 0.243 123 G HA3 0.305 4.265 3.960 0.000 0.000 0.243 123 G C 1.063 175.947 174.900 -0.027 0.000 1.288 123 G CA 0.315 45.397 45.100 -0.031 0.000 0.901 123 G HN 0.890 nan 8.290 nan 0.000 0.516 124 G N 0.782 109.572 108.800 -0.016 0.000 2.176 124 G HA2 0.120 4.081 3.960 0.000 0.000 0.253 124 G HA3 0.120 4.081 3.960 0.000 0.000 0.253 124 G C 0.727 175.616 174.900 -0.019 0.000 0.979 124 G CA 0.534 45.626 45.100 -0.013 0.000 0.641 124 G HN 2.000 nan 8.290 nan 0.000 0.530 125 A N 0.581 123.379 122.820 -0.036 0.000 2.488 125 A HA 0.607 4.928 4.320 0.000 0.000 0.249 125 A C 0.788 178.352 177.584 -0.032 0.000 1.083 125 A CA 1.139 53.146 52.037 -0.050 0.000 0.768 125 A CB 0.275 19.211 19.000 -0.108 0.000 1.017 125 A HN 0.737 nan 8.150 nan 0.000 0.496 126 T N 3.904 118.450 114.554 -0.013 0.000 2.814 126 T HA 0.431 4.782 4.350 0.000 0.000 0.297 126 T C 0.086 174.795 174.700 0.016 0.000 0.956 126 T CA 0.262 62.371 62.100 0.014 0.000 1.123 126 T CB -0.157 68.725 68.868 0.024 0.000 0.902 126 T HN 0.420 nan 8.240 nan 0.000 0.528 127 L N 3.268 124.523 121.223 0.053 0.000 2.322 127 L HA 0.676 5.017 4.340 0.000 0.000 0.279 127 L C -0.367 176.558 176.870 0.092 0.000 1.036 127 L CA -1.155 53.720 54.840 0.057 0.000 0.807 127 L CB 1.325 43.429 42.059 0.074 0.000 1.226 127 L HN 0.271 nan 8.230 nan 0.000 0.433 128 V N 2.900 122.831 119.914 0.029 0.000 2.350 128 V HA 0.396 4.516 4.120 0.000 0.000 0.285 128 V C -0.546 175.522 176.094 -0.044 0.000 1.014 128 V CA -0.297 62.035 62.300 0.054 0.000 0.831 128 V CB 1.141 32.995 31.823 0.053 0.000 1.000 128 V HN 0.388 nan 8.190 nan 0.000 0.433 129 F N 2.474 122.542 119.950 0.196 0.000 2.421 129 F HA 0.531 5.058 4.527 0.000 0.000 0.337 129 F C 0.751 176.614 175.800 0.104 0.000 1.105 129 F CA -0.483 57.633 58.000 0.194 0.000 1.049 129 F CB 1.610 40.780 39.000 0.284 0.000 1.139 129 F HN 0.355 nan 8.300 nan 0.000 0.479 130 E N 3.477 123.843 120.200 0.277 0.000 2.114 130 E HA 0.391 4.741 4.350 0.000 0.000 0.266 130 E C -0.922 175.795 176.600 0.196 0.000 0.896 130 E CA -0.408 56.094 56.400 0.170 0.000 0.750 130 E CB 1.995 31.751 29.700 0.092 0.000 1.121 130 E HN 0.462 nan 8.360 nan 0.000 0.413 131 V N 0.222 120.210 119.914 0.124 0.000 2.769 131 V HA 0.634 4.754 4.120 0.000 0.000 0.312 131 V C -0.202 175.938 176.094 0.076 0.000 1.058 131 V CA -0.800 61.557 62.300 0.095 0.000 0.952 131 V CB 2.238 33.983 31.823 -0.130 0.000 1.019 131 V HN 0.618 nan 8.190 nan 0.000 0.445 132 E N 2.571 122.845 120.200 0.123 0.000 2.260 132 E HA 0.425 4.775 4.350 0.000 0.000 0.266 132 E C -1.810 174.859 176.600 0.114 0.000 0.887 132 E CA -0.940 55.526 56.400 0.110 0.000 0.777 132 E CB 2.113 31.900 29.700 0.145 0.000 1.205 132 E HN 0.849 nan 8.360 nan 0.000 0.414 133 L N 6.351 127.611 121.223 0.061 0.000 2.369 133 L HA 0.156 4.497 4.340 0.000 0.000 0.279 133 L C 0.135 177.038 176.870 0.055 0.000 1.108 133 L CA 0.387 55.259 54.840 0.053 0.000 0.852 133 L CB 0.522 42.591 42.059 0.016 0.000 1.169 133 L HN 0.821 nan 8.230 nan 0.000 0.452 134 L N 3.425 124.684 121.223 0.060 0.000 2.253 134 L HA 0.216 4.556 4.340 0.000 0.000 0.205 134 L C 0.666 177.524 176.870 -0.019 0.000 1.078 134 L CA 0.374 55.234 54.840 0.032 0.000 0.805 134 L CB -0.212 41.859 42.059 0.019 0.000 0.963 134 L HN 0.642 nan 8.230 nan 0.000 0.459 135 K N 0.390 120.774 120.400 -0.026 0.000 2.557 135 K HA 0.453 4.773 4.320 0.000 0.000 0.257 135 K C -1.628 174.952 176.600 -0.033 0.000 0.933 135 K CA -0.461 55.764 56.287 -0.105 0.000 0.820 135 K CB 2.294 34.571 32.500 -0.371 0.000 1.330 135 K HN -0.084 nan 8.250 nan 0.000 0.432 136 I N 4.060 124.602 120.570 -0.046 0.000 2.355 136 I HA 0.120 4.291 4.170 0.000 0.000 0.288 136 I C 1.278 177.374 176.117 -0.035 0.000 0.999 136 I CA -0.420 60.861 61.300 -0.031 0.000 1.163 136 I CB 1.748 39.725 38.000 -0.037 0.000 1.316 136 I HN 0.861 nan 8.210 nan 0.000 0.454 137 E N 6.567 126.763 120.200 -0.007 0.000 2.085 137 E HA -0.267 4.083 4.350 0.000 0.000 0.194 137 E C 2.075 178.661 176.600 -0.023 0.000 0.994 137 E CA 1.483 57.879 56.400 -0.007 0.000 0.801 137 E CB 0.124 29.840 29.700 0.027 0.000 0.743 137 E HN 0.593 nan 8.360 nan 0.000 0.453 138 R N 0.800 121.285 120.500 -0.025 0.000 2.170 138 R HA -0.208 4.132 4.340 0.000 0.000 0.242 138 R C 2.433 178.718 176.300 -0.024 0.000 1.145 138 R CA 1.941 58.027 56.100 -0.024 0.000 0.984 138 R CB -0.287 29.998 30.300 -0.025 0.000 0.869 138 R HN 0.199 nan 8.270 nan 0.000 0.455 139 R N -0.117 120.366 120.500 -0.028 0.000 2.236 139 R HA 0.006 4.346 4.340 0.000 0.000 0.208 139 R C 0.491 176.776 176.300 -0.026 0.000 1.036 139 R CA 1.233 57.317 56.100 -0.027 0.000 1.001 139 R CB -0.101 30.182 30.300 -0.029 0.000 0.896 139 R HN 0.202 nan 8.270 nan 0.000 0.464 140 T N 0.000 114.536 114.554 -0.029 0.000 3.816 140 T HA 0.000 4.350 4.350 0.000 0.000 0.228 140 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 140 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 140 T HN 0.000 nan 8.240 nan 0.000 0.658