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 1tro_1_A DATA FIRST_RESID 5 DATA SEQUENCE SPYSAAMAEE RHQEWLRFVD LLKNAYQNDL HLPLLNLMLT PDEREALGTR DATA SEQUENCE VRIVEELLRG EMSQRELKNE LGAGIATITR GSNSLKAAPV ELRQWLEEVL DATA SEQUENCE LKSD 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.615 174.600 0.025 0.000 1.055 5 S CA 0.000 58.225 58.200 0.042 0.000 1.107 5 S CB 0.000 63.242 63.200 0.070 0.000 0.593 6 P HA 0.518 nan 4.420 nan 0.000 0.280 6 P C -0.928 176.285 177.300 -0.145 0.000 1.431 6 P CA 0.256 63.333 63.100 -0.039 0.000 1.058 6 P CB -0.099 31.612 31.700 0.019 0.000 1.521 7 Y N -0.382 119.923 120.300 0.008 0.000 3.119 7 Y HA 0.161 4.706 4.550 -0.008 0.000 0.247 7 Y C 2.316 178.221 175.900 0.009 0.000 2.296 7 Y CA 0.382 58.487 58.100 0.008 0.000 0.956 7 Y CB -0.161 38.302 38.460 0.006 0.000 2.059 7 Y HN -0.275 nan 8.280 nan 0.000 0.428 8 S N 0.947 116.828 115.700 0.302 0.000 2.380 8 S HA -0.349 4.116 4.470 -0.008 0.000 0.229 8 S C 2.015 176.673 174.600 0.095 0.000 1.050 8 S CA 2.157 60.451 58.200 0.158 0.000 1.100 8 S CB -1.399 61.858 63.200 0.096 0.000 0.984 8 S HN 0.710 nan 8.310 nan 0.000 0.434 9 A N 2.299 125.167 122.820 0.080 0.000 1.948 9 A HA 0.108 4.423 4.320 -0.008 0.000 0.220 9 A C 2.579 180.192 177.584 0.048 0.000 1.177 9 A CA 2.475 54.543 52.037 0.051 0.000 0.636 9 A CB -1.574 17.452 19.000 0.044 0.000 0.815 9 A HN 1.161 nan 8.150 nan 0.000 0.449 10 A N -1.418 121.432 122.820 0.051 0.000 1.968 10 A HA 0.057 4.372 4.320 -0.008 0.000 0.217 10 A C 2.206 179.813 177.584 0.038 0.000 1.169 10 A CA 1.496 53.554 52.037 0.035 0.000 0.638 10 A CB -0.406 18.602 19.000 0.015 0.000 0.812 10 A HN 0.525 nan 8.150 nan 0.000 0.446 11 M N -0.713 118.915 119.600 0.045 0.000 2.175 11 M HA -0.095 4.380 4.480 -0.008 0.000 0.264 11 M C 2.492 178.826 176.300 0.057 0.000 1.063 11 M CA 1.243 56.571 55.300 0.046 0.000 1.119 11 M CB -0.248 32.384 32.600 0.054 0.000 1.377 11 M HN 0.495 nan 8.290 nan 0.000 0.415 12 A N 0.099 122.954 122.820 0.058 0.000 1.877 12 A HA -0.169 4.146 4.320 -0.008 0.000 0.216 12 A C 1.868 179.508 177.584 0.093 0.000 1.186 12 A CA 1.616 53.691 52.037 0.063 0.000 0.620 12 A CB -0.624 18.401 19.000 0.042 0.000 0.822 12 A HN 0.358 nan 8.150 nan 0.000 0.443 13 E N -0.257 119.992 120.200 0.081 0.000 2.171 13 E HA -0.216 4.129 4.350 -0.008 0.000 0.197 13 E C 1.860 178.543 176.600 0.137 0.000 0.997 13 E CA 1.452 57.919 56.400 0.112 0.000 0.810 13 E CB -0.371 29.375 29.700 0.076 0.000 0.738 13 E HN 0.865 nan 8.360 nan 0.000 0.467 14 E N 0.477 120.734 120.200 0.096 0.000 2.072 14 E HA -0.130 4.216 4.350 -0.008 0.000 0.190 14 E C 2.057 178.717 176.600 0.099 0.000 0.982 14 E CA 0.562 57.012 56.400 0.083 0.000 0.803 14 E CB 0.094 29.826 29.700 0.053 0.000 0.755 14 E HN 0.096 nan 8.360 nan 0.000 0.453 15 R N -0.299 120.267 120.500 0.110 0.000 2.081 15 R HA -0.158 4.177 4.340 -0.008 0.000 0.235 15 R C 2.609 179.012 176.300 0.173 0.000 1.131 15 R CA 1.512 57.683 56.100 0.118 0.000 0.960 15 R CB -0.567 29.790 30.300 0.095 0.000 0.856 15 R HN 0.416 nan 8.270 nan 0.000 0.436 16 H N 0.839 119.984 119.070 0.126 0.000 2.290 16 H HA -0.143 4.409 4.556 -0.006 0.000 0.298 16 H C 1.933 177.385 175.328 0.206 0.000 1.087 16 H CA 1.660 57.818 56.048 0.184 0.000 1.291 16 H CB 0.388 30.230 29.762 0.134 0.000 1.369 16 H HN 0.200 nan 8.280 nan 0.000 0.492 17 Q N 0.660 120.495 119.800 0.059 0.000 2.084 17 Q HA -0.149 4.186 4.340 -0.008 0.000 0.202 17 Q C 2.159 178.155 176.000 -0.007 0.000 0.978 17 Q CA 1.276 57.078 55.803 -0.002 0.000 0.844 17 Q CB -0.367 28.393 28.738 0.036 0.000 0.898 17 Q HN 0.690 nan 8.270 nan 0.000 0.426 18 E N 0.050 120.282 120.200 0.054 0.000 2.160 18 E HA -0.173 4.172 4.350 -0.008 0.000 0.195 18 E C 1.726 178.396 176.600 0.117 0.000 0.991 18 E CA 0.743 57.188 56.400 0.073 0.000 0.810 18 E CB -0.277 29.478 29.700 0.092 0.000 0.742 18 E HN 0.516 nan 8.360 nan 0.000 0.466 19 W N 1.615 122.896 121.300 -0.032 0.000 2.409 19 W HA -0.132 4.526 4.660 -0.004 0.000 0.299 19 W C 1.526 178.044 176.519 -0.003 0.000 1.203 19 W CA 0.815 58.158 57.345 -0.002 0.000 1.298 19 W CB -0.202 29.231 29.460 -0.044 0.000 1.127 19 W HN 0.035 nan 8.180 nan 0.000 0.528 20 L N 1.151 122.134 121.223 -0.400 0.000 2.131 20 L HA -0.234 4.101 4.340 -0.008 0.000 0.210 20 L C 2.809 179.469 176.870 -0.350 0.000 1.092 20 L CA 1.556 56.104 54.840 -0.487 0.000 0.759 20 L CB -0.710 41.169 42.059 -0.299 0.000 0.903 20 L HN -0.040 nan 8.230 nan 0.000 0.435 21 R N -0.538 119.846 120.500 -0.194 0.000 2.083 21 R HA -0.235 4.100 4.340 -0.008 0.000 0.237 21 R C 2.256 178.458 176.300 -0.162 0.000 1.137 21 R CA 1.883 57.904 56.100 -0.131 0.000 0.951 21 R CB -0.778 29.491 30.300 -0.051 0.000 0.851 21 R HN 0.205 nan 8.270 nan 0.000 0.434 22 F N 1.332 121.130 119.950 -0.253 0.000 2.161 22 F HA -0.185 4.337 4.527 -0.009 0.000 0.300 22 F C 1.932 177.525 175.800 -0.346 0.000 1.089 22 F CA 1.198 59.052 58.000 -0.244 0.000 1.282 22 F CB -0.160 38.737 39.000 -0.172 0.000 1.010 22 F HN -0.253 nan 8.300 nan 0.000 0.485 23 V N 0.139 119.631 119.914 -0.704 0.000 2.358 23 V HA -0.268 3.847 4.120 -0.008 0.000 0.246 23 V C 2.048 177.867 176.094 -0.458 0.000 1.047 23 V CA 2.260 64.153 62.300 -0.677 0.000 1.035 23 V CB -0.669 30.758 31.823 -0.660 0.000 0.658 23 V HN 0.256 nan 8.190 nan 0.000 0.452 24 D N -0.410 119.776 120.400 -0.358 0.000 2.144 24 D HA -0.130 4.506 4.640 -0.008 0.000 0.200 24 D C 1.880 178.046 176.300 -0.224 0.000 0.978 24 D CA 0.862 54.720 54.000 -0.237 0.000 0.833 24 D CB -0.082 40.615 40.800 -0.171 0.000 0.961 24 D HN 0.299 nan 8.370 nan 0.000 0.470 25 L N 0.064 121.122 121.223 -0.274 0.000 2.056 25 L HA -0.035 4.300 4.340 -0.008 0.000 0.207 25 L C 1.990 178.695 176.870 -0.275 0.000 1.078 25 L CA 1.257 55.960 54.840 -0.229 0.000 0.749 25 L CB -0.607 41.331 42.059 -0.201 0.000 0.901 25 L HN 0.107 nan 8.230 nan 0.000 0.433 26 L N -0.324 120.622 121.223 -0.462 0.000 2.093 26 L HA -0.194 4.141 4.340 -0.008 0.000 0.208 26 L C 2.512 179.323 176.870 -0.098 0.000 1.085 26 L CA 1.773 56.401 54.840 -0.353 0.000 0.755 26 L CB -0.827 40.905 42.059 -0.545 0.000 0.904 26 L HN 0.289 nan 8.230 nan 0.000 0.435 27 K N -0.452 119.888 120.400 -0.100 0.000 2.044 27 K HA -0.242 4.073 4.320 -0.008 0.000 0.210 27 K C 2.079 178.694 176.600 0.026 0.000 1.049 27 K CA 1.885 58.177 56.287 0.009 0.000 0.927 27 K CB -0.247 32.208 32.500 -0.075 0.000 0.713 27 K HN 0.531 nan 8.250 nan 0.000 0.443 28 N N -0.185 118.493 118.700 -0.037 0.000 2.166 28 N HA -0.146 4.589 4.740 -0.008 0.000 0.186 28 N C 1.705 177.209 175.510 -0.009 0.000 1.019 28 N CA 0.963 53.996 53.050 -0.028 0.000 0.856 28 N CB 0.003 38.456 38.487 -0.056 0.000 0.993 28 N HN 0.230 nan 8.380 nan 0.000 0.426 29 A N 0.465 123.263 122.820 -0.037 0.000 1.877 29 A HA -0.161 4.154 4.320 -0.008 0.000 0.216 29 A C 1.778 179.380 177.584 0.029 0.000 1.186 29 A CA 1.105 53.117 52.037 -0.042 0.000 0.620 29 A CB -0.937 17.995 19.000 -0.114 0.000 0.822 29 A HN 0.331 nan 8.150 nan 0.000 0.443 30 Y N 0.168 120.482 120.300 0.025 0.000 2.207 30 Y HA -0.235 4.312 4.550 -0.005 0.000 0.287 30 Y C 2.700 178.598 175.900 -0.004 0.000 1.156 30 Y CA 1.938 60.021 58.100 -0.027 0.000 1.182 30 Y CB -0.410 37.950 38.460 -0.167 0.000 0.979 30 Y HN 0.425 nan 8.280 nan 0.000 0.521 31 Q N -0.544 119.338 119.800 0.137 0.000 2.291 31 Q HA -0.131 4.204 4.340 -0.008 0.000 0.205 31 Q C 0.913 176.951 176.000 0.063 0.000 0.970 31 Q CA 0.987 56.833 55.803 0.071 0.000 0.876 31 Q CB -0.021 28.736 28.738 0.033 0.000 0.935 31 Q HN 0.474 nan 8.270 nan 0.000 0.455 32 N N 0.329 119.070 118.700 0.068 0.000 2.214 32 N HA -0.007 4.728 4.740 -0.008 0.000 0.214 32 N C -0.735 174.815 175.510 0.067 0.000 1.132 32 N CA 0.217 53.296 53.050 0.048 0.000 0.856 32 N CB 0.784 39.282 38.487 0.018 0.000 1.020 32 N HN 0.101 nan 8.380 nan 0.000 0.509 33 D N 0.689 121.173 120.400 0.139 0.000 2.772 33 D HA -0.177 4.458 4.640 -0.008 0.000 0.233 33 D C 0.212 176.513 176.300 0.002 0.000 1.143 33 D CA 0.532 54.627 54.000 0.158 0.000 0.700 33 D CB -0.865 39.991 40.800 0.094 0.000 1.076 33 D HN 0.372 nan 8.370 nan 0.000 0.430 34 L N -0.128 121.082 121.223 -0.021 0.000 3.122 34 L HA 0.098 4.433 4.340 -0.008 0.000 0.274 34 L C 1.917 178.664 176.870 -0.205 0.000 1.222 34 L CA -0.363 54.403 54.840 -0.123 0.000 1.028 34 L CB 0.044 42.066 42.059 -0.062 0.000 1.386 34 L HN 0.177 nan 8.230 nan 0.000 0.578 35 H N -1.843 117.083 119.070 -0.240 0.000 2.353 35 H HA -0.131 4.420 4.556 -0.009 0.000 0.300 35 H C 2.038 177.211 175.328 -0.257 0.000 1.090 35 H CA 1.006 56.797 56.048 -0.428 0.000 1.327 35 H CB 0.002 29.136 29.762 -1.047 0.000 1.383 35 H HN 0.079 nan 8.280 nan 0.000 0.508 36 L N 0.860 121.730 121.223 -0.588 0.000 2.027 36 L HA 0.002 4.337 4.340 -0.008 0.000 0.206 36 L C -0.430 176.349 176.870 -0.152 0.000 1.074 36 L CA 1.414 56.084 54.840 -0.283 0.000 0.745 36 L CB -1.762 40.118 42.059 -0.299 0.000 0.898 36 L HN 0.323 nan 8.230 nan 0.000 0.433 37 P HA -0.131 nan 4.420 nan 0.000 0.217 37 P C 2.027 179.294 177.300 -0.055 0.000 1.150 37 P CA 0.818 63.867 63.100 -0.086 0.000 0.832 37 P CB 0.030 31.678 31.700 -0.085 0.000 0.787 38 L N -0.957 120.224 121.223 -0.069 0.000 2.046 38 L HA -0.114 4.221 4.340 -0.008 0.000 0.208 38 L C 2.117 179.006 176.870 0.032 0.000 1.077 38 L CA 1.827 56.653 54.840 -0.024 0.000 0.747 38 L CB -1.201 40.827 42.059 -0.052 0.000 0.896 38 L HN -0.127 nan 8.230 nan 0.000 0.432 39 L N -1.014 120.219 121.223 0.016 0.000 2.240 39 L HA -0.091 4.244 4.340 -0.008 0.000 0.211 39 L C 2.007 178.908 176.870 0.051 0.000 1.106 39 L CA 0.981 55.868 54.840 0.079 0.000 0.793 39 L CB -0.491 41.612 42.059 0.074 0.000 0.927 39 L HN 0.383 nan 8.230 nan 0.000 0.446 40 N N -0.124 118.585 118.700 0.016 0.000 2.331 40 N HA -0.168 4.567 4.740 -0.008 0.000 0.180 40 N C 1.713 177.233 175.510 0.016 0.000 1.019 40 N CA 0.544 53.600 53.050 0.011 0.000 0.881 40 N CB 0.120 38.603 38.487 -0.007 0.000 0.972 40 N HN 0.169 nan 8.380 nan 0.000 0.435 41 L N 0.047 121.283 121.223 0.021 0.000 2.162 41 L HA 0.104 4.439 4.340 -0.008 0.000 0.205 41 L C 1.652 178.544 176.870 0.036 0.000 1.086 41 L CA 1.408 56.263 54.840 0.024 0.000 0.778 41 L CB -0.068 42.005 42.059 0.023 0.000 0.928 41 L HN 0.103 nan 8.230 nan 0.000 0.446 42 M N -0.667 118.970 119.600 0.063 0.000 2.514 42 M HA 0.230 4.706 4.480 -0.008 0.000 0.258 42 M C 0.476 176.784 176.300 0.012 0.000 1.119 42 M CA 0.551 55.889 55.300 0.063 0.000 1.111 42 M CB -0.324 32.380 32.600 0.173 0.000 1.390 42 M HN 0.124 nan 8.290 nan 0.000 0.475 43 L N -0.132 121.106 121.223 0.024 0.000 2.303 43 L HA 0.428 4.763 4.340 -0.008 0.000 0.266 43 L C 0.659 177.534 176.870 0.007 0.000 1.011 43 L CA -0.760 54.084 54.840 0.006 0.000 0.818 43 L CB 1.939 44.014 42.059 0.027 0.000 1.326 43 L HN 0.080 nan 8.230 nan 0.000 0.435 44 T N -3.133 111.421 114.554 0.001 0.000 2.927 44 T HA 0.360 4.705 4.350 -0.008 0.000 0.281 44 T C -2.136 172.569 174.700 0.008 0.000 0.998 44 T CA -1.820 60.281 62.100 0.003 0.000 1.019 44 T CB 1.762 70.629 68.868 -0.003 0.000 1.061 44 T HN 0.267 nan 8.240 nan 0.000 0.518 45 P HA -0.075 nan 4.420 nan 0.000 0.215 45 P C 1.173 178.479 177.300 0.010 0.000 1.153 45 P CA 0.976 64.082 63.100 0.010 0.000 0.853 45 P CB 0.044 31.749 31.700 0.007 0.000 0.788 46 D N -0.556 119.848 120.400 0.006 0.000 2.117 46 D HA -0.156 4.479 4.640 -0.008 0.000 0.197 46 D C 1.832 178.136 176.300 0.007 0.000 0.987 46 D CA 1.138 55.141 54.000 0.005 0.000 0.829 46 D CB -0.267 40.534 40.800 0.002 0.000 0.961 46 D HN 0.343 nan 8.370 nan 0.000 0.460 47 E N 0.630 120.833 120.200 0.005 0.000 2.051 47 E HA -0.136 4.209 4.350 -0.008 0.000 0.192 47 E C 2.273 178.885 176.600 0.020 0.000 0.991 47 E CA 0.707 57.111 56.400 0.007 0.000 0.799 47 E CB -0.012 29.688 29.700 -0.001 0.000 0.748 47 E HN 0.211 nan 8.360 nan 0.000 0.449 48 R N 0.933 121.449 120.500 0.026 0.000 2.091 48 R HA -0.154 4.181 4.340 -0.008 0.000 0.238 48 R C 2.293 178.613 176.300 0.033 0.000 1.136 48 R CA 1.355 57.477 56.100 0.037 0.000 0.959 48 R CB -0.241 30.080 30.300 0.036 0.000 0.856 48 R HN 0.277 nan 8.270 nan 0.000 0.437 49 E N 0.417 120.631 120.200 0.024 0.000 2.077 49 E HA -0.165 4.180 4.350 -0.008 0.000 0.193 49 E C 2.104 178.717 176.600 0.021 0.000 0.989 49 E CA 1.065 57.478 56.400 0.021 0.000 0.800 49 E CB -0.091 29.618 29.700 0.015 0.000 0.746 49 E HN 0.349 nan 8.360 nan 0.000 0.452 50 A N 1.311 124.142 122.820 0.018 0.000 1.883 50 A HA -0.203 4.112 4.320 -0.008 0.000 0.217 50 A C 2.214 179.813 177.584 0.024 0.000 1.186 50 A CA 1.226 53.272 52.037 0.016 0.000 0.624 50 A CB -0.791 18.215 19.000 0.010 0.000 0.822 50 A HN 0.147 nan 8.150 nan 0.000 0.444 51 L N -0.597 120.645 121.223 0.032 0.000 2.013 51 L HA -0.196 4.139 4.340 -0.008 0.000 0.212 51 L C 2.861 179.758 176.870 0.045 0.000 1.073 51 L CA 1.303 56.170 54.840 0.045 0.000 0.753 51 L CB -0.899 41.198 42.059 0.063 0.000 0.890 51 L HN 0.501 nan 8.230 nan 0.000 0.432 52 G N -0.987 107.838 108.800 0.041 0.000 2.446 52 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.217 52 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.217 52 G C 1.563 176.481 174.900 0.030 0.000 1.168 52 G CA 1.421 46.544 45.100 0.038 0.000 0.771 52 G HN 0.329 nan 8.290 nan 0.000 0.551 53 T N 0.532 115.101 114.554 0.025 0.000 2.788 53 T HA -0.073 4.272 4.350 -0.008 0.000 0.268 53 T C 2.487 177.199 174.700 0.021 0.000 1.044 53 T CA 1.177 63.289 62.100 0.020 0.000 1.139 53 T CB -0.131 68.746 68.868 0.015 0.000 0.867 53 T HN 0.290 nan 8.240 nan 0.000 0.454 54 R N 0.163 120.678 120.500 0.025 0.000 2.092 54 R HA 0.048 4.383 4.340 -0.008 0.000 0.231 54 R C 2.513 178.833 176.300 0.032 0.000 1.119 54 R CA 0.689 56.805 56.100 0.027 0.000 0.970 54 R CB -0.661 29.657 30.300 0.031 0.000 0.864 54 R HN 0.186 nan 8.270 nan 0.000 0.440 55 V N 0.980 120.916 119.914 0.038 0.000 2.548 55 V HA -0.200 3.915 4.120 -0.008 0.000 0.249 55 V C 2.321 178.431 176.094 0.027 0.000 1.055 55 V CA 1.592 63.916 62.300 0.040 0.000 1.065 55 V CB -0.244 31.609 31.823 0.051 0.000 0.681 55 V HN 0.152 nan 8.190 nan 0.000 0.462 56 R N 0.220 120.734 120.500 0.022 0.000 2.075 56 R HA -0.012 4.323 4.340 -0.008 0.000 0.232 56 R C 1.944 178.251 176.300 0.012 0.000 1.126 56 R CA 1.901 58.009 56.100 0.014 0.000 0.963 56 R CB -0.653 29.655 30.300 0.013 0.000 0.858 56 R HN 0.551 nan 8.270 nan 0.000 0.435 57 I N -0.516 120.063 120.570 0.014 0.000 2.142 57 I HA -0.268 3.897 4.170 -0.008 0.000 0.240 57 I C 2.060 178.185 176.117 0.013 0.000 1.078 57 I CA 1.143 62.451 61.300 0.012 0.000 1.343 57 I CB -0.296 37.712 38.000 0.013 0.000 1.046 57 I HN -0.022 nan 8.210 nan 0.000 0.405 58 V N 0.822 120.747 119.914 0.019 0.000 2.282 58 V HA -0.356 3.759 4.120 -0.008 0.000 0.249 58 V C 2.499 178.600 176.094 0.012 0.000 1.057 58 V CA 2.374 64.687 62.300 0.021 0.000 1.032 58 V CB -0.640 31.203 31.823 0.034 0.000 0.645 58 V HN 0.512 nan 8.190 nan 0.000 0.447 59 E N -0.180 120.025 120.200 0.007 0.000 2.023 59 E HA -0.259 4.086 4.350 -0.008 0.000 0.196 59 E C 2.225 178.822 176.600 -0.005 0.000 1.003 59 E CA 1.578 57.975 56.400 -0.005 0.000 0.809 59 E CB -0.095 29.601 29.700 -0.008 0.000 0.755 59 E HN 0.558 nan 8.360 nan 0.000 0.449 60 E N 0.417 120.617 120.200 -0.001 0.000 2.153 60 E HA -0.162 4.184 4.350 -0.008 0.000 0.194 60 E C 2.248 178.848 176.600 0.000 0.000 0.988 60 E CA 0.701 57.100 56.400 -0.001 0.000 0.811 60 E CB -0.166 29.535 29.700 0.001 0.000 0.746 60 E HN 0.427 nan 8.360 nan 0.000 0.466 61 L N 0.106 121.331 121.223 0.003 0.000 2.313 61 L HA -0.058 4.277 4.340 -0.008 0.000 0.214 61 L C 2.388 179.260 176.870 0.004 0.000 1.119 61 L CA 0.342 55.184 54.840 0.005 0.000 0.809 61 L CB -0.170 41.894 42.059 0.008 0.000 0.933 61 L HN 0.095 nan 8.230 nan 0.000 0.449 62 L N -0.904 120.320 121.223 0.001 0.000 2.049 62 L HA -0.139 4.196 4.340 -0.008 0.000 0.203 62 L C 2.756 179.622 176.870 -0.006 0.000 1.074 62 L CA 0.939 55.778 54.840 -0.001 0.000 0.749 62 L CB -0.387 41.669 42.059 -0.006 0.000 0.907 62 L HN 0.154 nan 8.230 nan 0.000 0.439 63 R N 0.238 120.733 120.500 -0.009 0.000 2.113 63 R HA -0.199 4.136 4.340 -0.008 0.000 0.244 63 R C 1.291 177.587 176.300 -0.006 0.000 1.142 63 R CA 1.413 57.508 56.100 -0.010 0.000 0.953 63 R CB -0.496 29.798 30.300 -0.010 0.000 0.860 63 R HN 0.544 nan 8.270 nan 0.000 0.438 64 G N 0.235 109.033 108.800 -0.003 0.000 2.198 64 G HA2 -0.336 3.619 3.960 -0.008 0.000 0.260 64 G HA3 -0.336 3.619 3.960 -0.008 0.000 0.260 64 G C 0.348 175.247 174.900 -0.002 0.000 1.025 64 G CA 0.772 45.871 45.100 -0.002 0.000 0.769 64 G HN 0.619 nan 8.290 nan 0.000 0.507 65 E N -1.181 119.017 120.200 -0.003 0.000 2.481 65 E HA 0.419 4.764 4.350 -0.008 0.000 0.198 65 E C 0.984 177.583 176.600 -0.002 0.000 1.027 65 E CA -0.318 56.081 56.400 -0.003 0.000 0.900 65 E CB 0.128 29.826 29.700 -0.004 0.000 0.993 65 E HN 0.549 nan 8.360 nan 0.000 0.482 66 M N 1.554 121.153 119.600 -0.001 0.000 2.465 66 M HA 0.256 4.731 4.480 -0.008 0.000 0.316 66 M C -0.363 175.938 176.300 0.000 0.000 1.121 66 M CA -0.836 54.464 55.300 -0.001 0.000 0.934 66 M CB 2.248 34.847 32.600 -0.000 0.000 1.692 66 M HN 0.033 nan 8.290 nan 0.000 0.444 67 S N 1.727 117.427 115.700 0.000 0.000 2.614 67 S HA 0.210 4.675 4.470 -0.008 0.000 0.265 67 S C 0.611 175.212 174.600 0.001 0.000 1.303 67 S CA -0.526 57.675 58.200 0.001 0.000 1.000 67 S CB 1.146 64.347 63.200 0.001 0.000 0.935 67 S HN 0.836 nan 8.310 nan 0.000 0.551 68 Q N 0.601 120.402 119.800 0.002 0.000 2.096 68 Q HA -0.146 4.189 4.340 -0.008 0.000 0.204 68 Q C 2.324 178.326 176.000 0.002 0.000 0.982 68 Q CA 1.618 57.422 55.803 0.002 0.000 0.850 68 Q CB -0.218 28.521 28.738 0.002 0.000 0.901 68 Q HN 0.695 nan 8.270 nan 0.000 0.422 69 R N 0.423 120.924 120.500 0.001 0.000 2.115 69 R HA -0.114 4.221 4.340 -0.008 0.000 0.230 69 R C 1.970 178.271 176.300 0.001 0.000 1.111 69 R CA 1.084 57.185 56.100 0.001 0.000 0.976 69 R CB -0.058 30.243 30.300 0.001 0.000 0.870 69 R HN 0.326 nan 8.270 nan 0.000 0.445 70 E N 0.815 121.016 120.200 0.001 0.000 2.072 70 E HA -0.125 4.220 4.350 -0.008 0.000 0.191 70 E C 1.989 178.590 176.600 0.001 0.000 0.985 70 E CA 0.663 57.064 56.400 0.001 0.000 0.801 70 E CB -0.007 29.693 29.700 0.001 0.000 0.750 70 E HN 0.237 nan 8.360 nan 0.000 0.452 71 L N 1.511 122.735 121.223 0.002 0.000 1.994 71 L HA -0.253 4.082 4.340 -0.008 0.000 0.208 71 L C 2.582 179.453 176.870 0.003 0.000 1.071 71 L CA 1.914 56.755 54.840 0.002 0.000 0.745 71 L CB -0.336 41.725 42.059 0.003 0.000 0.892 71 L HN 0.096 nan 8.230 nan 0.000 0.431 72 K N -0.227 120.175 120.400 0.003 0.000 2.044 72 K HA -0.246 4.069 4.320 -0.008 0.000 0.210 72 K C 1.514 178.115 176.600 0.002 0.000 1.049 72 K CA 2.423 58.712 56.287 0.003 0.000 0.927 72 K CB -0.612 31.889 32.500 0.002 0.000 0.713 72 K HN 0.345 nan 8.250 nan 0.000 0.443 73 N N 0.548 119.249 118.700 0.002 0.000 2.120 73 N HA -0.184 4.552 4.740 -0.008 0.000 0.188 73 N C 1.786 177.297 175.510 0.002 0.000 1.024 73 N CA 1.361 54.412 53.050 0.002 0.000 0.852 73 N CB -0.164 38.324 38.487 0.001 0.000 1.003 73 N HN 0.316 nan 8.380 nan 0.000 0.424 74 E N 0.573 120.774 120.200 0.002 0.000 2.085 74 E HA -0.103 4.242 4.350 -0.008 0.000 0.194 74 E C 1.139 177.741 176.600 0.003 0.000 0.994 74 E CA 1.062 57.464 56.400 0.003 0.000 0.801 74 E CB -0.086 29.615 29.700 0.002 0.000 0.743 74 E HN 0.185 nan 8.360 nan 0.000 0.453 75 L N -0.826 120.399 121.223 0.004 0.000 2.567 75 L HA 0.315 4.651 4.340 -0.008 0.000 0.225 75 L C 1.317 178.190 176.870 0.004 0.000 1.119 75 L CA 1.013 55.856 54.840 0.005 0.000 0.871 75 L CB -0.372 41.691 42.059 0.006 0.000 1.036 75 L HN 0.324 nan 8.230 nan 0.000 0.459 76 G N 0.117 108.919 108.800 0.004 0.000 2.273 76 G HA2 -0.166 3.789 3.960 -0.008 0.000 0.280 76 G HA3 -0.166 3.789 3.960 -0.008 0.000 0.280 76 G C 0.425 175.327 174.900 0.003 0.000 1.047 76 G CA 0.414 45.516 45.100 0.003 0.000 0.869 76 G HN 0.664 nan 8.290 nan 0.000 0.502 77 A N -0.711 122.111 122.820 0.003 0.000 2.299 77 A HA 0.948 5.263 4.320 -0.008 0.000 0.332 77 A C 0.880 178.466 177.584 0.002 0.000 1.131 77 A CA 0.246 52.285 52.037 0.003 0.000 0.844 77 A CB 1.212 20.214 19.000 0.004 0.000 1.251 77 A HN 1.735 nan 8.150 nan 0.000 0.486 78 G N -0.266 108.535 108.800 0.002 0.000 2.432 78 G HA2 0.409 4.364 3.960 -0.008 0.000 0.257 78 G HA3 0.409 4.364 3.960 -0.008 0.000 0.257 78 G C 0.707 175.607 174.900 0.001 0.000 1.238 78 G CA -0.224 44.877 45.100 0.001 0.000 0.838 78 G HN 0.720 nan 8.290 nan 0.000 0.547 79 I N 2.735 123.306 120.570 0.001 0.000 2.248 79 I HA -0.245 3.920 4.170 -0.008 0.000 0.248 79 I C 2.796 178.914 176.117 0.001 0.000 1.107 79 I CA 2.106 63.407 61.300 0.001 0.000 1.373 79 I CB -0.062 37.939 38.000 0.001 0.000 1.055 79 I HN 0.528 nan 8.210 nan 0.000 0.418 80 A N -1.121 121.699 122.820 0.000 0.000 2.024 80 A HA -0.224 4.091 4.320 -0.008 0.000 0.220 80 A C 2.297 179.881 177.584 -0.000 0.000 1.164 80 A CA 2.341 54.378 52.037 -0.000 0.000 0.643 80 A CB -1.255 17.744 19.000 -0.002 0.000 0.806 80 A HN 0.503 nan 8.150 nan 0.000 0.451 81 T N 0.513 115.067 114.554 0.001 0.000 2.777 81 T HA -0.079 4.266 4.350 -0.008 0.000 0.266 81 T C 1.767 176.469 174.700 0.004 0.000 1.040 81 T CA 1.311 63.412 62.100 0.002 0.000 1.141 81 T CB -0.263 68.606 68.868 0.003 0.000 0.868 81 T HN 0.352 nan 8.240 nan 0.000 0.444 82 I N 2.084 122.656 120.570 0.004 0.000 2.163 82 I HA -0.141 4.024 4.170 -0.008 0.000 0.243 82 I C 2.630 178.750 176.117 0.005 0.000 1.085 82 I CA 1.449 62.751 61.300 0.005 0.000 1.347 82 I CB -2.074 35.929 38.000 0.004 0.000 1.044 82 I HN 0.242 nan 8.210 nan 0.000 0.408 83 T N 1.054 115.610 114.554 0.003 0.000 2.720 83 T HA -0.184 4.161 4.350 -0.008 0.000 0.268 83 T C 2.098 176.800 174.700 0.003 0.000 1.037 83 T CA 1.184 63.285 62.100 0.003 0.000 1.144 83 T CB -0.185 68.683 68.868 0.001 0.000 0.864 83 T HN 0.241 nan 8.240 nan 0.000 0.444 84 R N 0.419 120.920 120.500 0.002 0.000 2.091 84 R HA -0.081 4.254 4.340 -0.008 0.000 0.238 84 R C 2.807 179.110 176.300 0.005 0.000 1.136 84 R CA 1.591 57.692 56.100 0.001 0.000 0.959 84 R CB -1.074 29.226 30.300 -0.000 0.000 0.856 84 R HN 0.510 nan 8.270 nan 0.000 0.437 85 G N -0.181 108.624 108.800 0.008 0.000 2.459 85 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.217 85 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.217 85 G C 1.508 176.415 174.900 0.013 0.000 1.183 85 G CA 1.036 46.144 45.100 0.012 0.000 0.776 85 G HN 0.369 nan 8.290 nan 0.000 0.552 86 S N 0.646 116.351 115.700 0.010 0.000 2.348 86 S HA -0.144 4.321 4.470 -0.008 0.000 0.221 86 S C 2.241 176.847 174.600 0.010 0.000 1.033 86 S CA 1.850 60.055 58.200 0.010 0.000 1.010 86 S CB -0.546 62.658 63.200 0.007 0.000 0.891 86 S HN 0.608 nan 8.310 nan 0.000 0.442 87 N N 0.307 119.012 118.700 0.007 0.000 2.223 87 N HA -0.054 4.681 4.740 -0.008 0.000 0.185 87 N C 1.880 177.395 175.510 0.008 0.000 1.016 87 N CA 1.344 54.398 53.050 0.006 0.000 0.863 87 N CB -0.142 38.347 38.487 0.003 0.000 0.983 87 N HN 0.327 nan 8.380 nan 0.000 0.429 88 S N 1.039 116.745 115.700 0.010 0.000 2.345 88 S HA -0.053 4.412 4.470 -0.008 0.000 0.220 88 S C 1.832 176.444 174.600 0.021 0.000 1.031 88 S CA 0.594 58.802 58.200 0.014 0.000 0.996 88 S CB -0.315 62.893 63.200 0.014 0.000 0.882 88 S HN 0.137 nan 8.310 nan 0.000 0.445 89 L N 2.055 123.292 121.223 0.023 0.000 2.043 89 L HA -0.109 4.226 4.340 -0.008 0.000 0.212 89 L C 2.123 179.007 176.870 0.024 0.000 1.075 89 L CA 1.715 56.572 54.840 0.028 0.000 0.752 89 L CB -0.918 41.157 42.059 0.026 0.000 0.891 89 L HN 0.257 nan 8.230 nan 0.000 0.432 90 K N -1.146 119.265 120.400 0.018 0.000 2.103 90 K HA -0.101 4.215 4.320 -0.008 0.000 0.207 90 K C 1.809 178.418 176.600 0.015 0.000 1.048 90 K CA 1.379 57.675 56.287 0.015 0.000 0.930 90 K CB -0.274 32.232 32.500 0.011 0.000 0.716 90 K HN 0.346 nan 8.250 nan 0.000 0.444 91 A N 0.925 123.754 122.820 0.015 0.000 2.238 91 A HA 0.259 4.574 4.320 -0.008 0.000 0.208 91 A C 0.824 178.420 177.584 0.020 0.000 1.177 91 A CA 0.194 52.239 52.037 0.014 0.000 0.804 91 A CB -0.138 18.867 19.000 0.009 0.000 0.823 91 A HN 0.270 nan 8.150 nan 0.000 0.482 92 A N 1.106 123.942 122.820 0.027 0.000 2.332 92 A HA 0.577 4.893 4.320 -0.008 0.000 0.258 92 A C -2.195 175.409 177.584 0.033 0.000 1.087 92 A CA -1.403 50.655 52.037 0.035 0.000 0.802 92 A CB -0.167 18.861 19.000 0.047 0.000 1.042 92 A HN 0.257 nan 8.150 nan 0.000 0.489 93 P HA 0.126 nan 4.420 nan 0.000 0.269 93 P C 1.026 178.348 177.300 0.037 0.000 1.215 93 P CA -0.306 62.811 63.100 0.029 0.000 0.780 93 P CB 0.441 32.155 31.700 0.023 0.000 0.898 94 V N 1.850 121.783 119.914 0.032 0.000 2.343 94 V HA -0.255 3.860 4.120 -0.008 0.000 0.247 94 V C 2.493 178.619 176.094 0.053 0.000 1.051 94 V CA 2.098 64.421 62.300 0.038 0.000 1.036 94 V CB -1.302 30.539 31.823 0.030 0.000 0.654 94 V HN 0.594 nan 8.190 nan 0.000 0.451 95 E N 1.025 121.252 120.200 0.046 0.000 2.049 95 E HA -0.307 4.038 4.350 -0.008 0.000 0.198 95 E C 2.251 178.912 176.600 0.100 0.000 1.007 95 E CA 1.800 58.234 56.400 0.057 0.000 0.809 95 E CB -0.911 28.802 29.700 0.021 0.000 0.749 95 E HN 0.511 nan 8.360 nan 0.000 0.450 96 L N 1.441 122.714 121.223 0.084 0.000 2.012 96 L HA -0.152 4.183 4.340 -0.008 0.000 0.210 96 L C 2.639 179.632 176.870 0.204 0.000 1.073 96 L CA 1.821 56.748 54.840 0.146 0.000 0.748 96 L CB -0.347 41.768 42.059 0.094 0.000 0.891 96 L HN -0.032 nan 8.230 nan 0.000 0.431 97 R N -0.568 120.009 120.500 0.128 0.000 2.103 97 R HA -0.216 4.119 4.340 -0.008 0.000 0.242 97 R C 2.166 178.526 176.300 0.099 0.000 1.142 97 R CA 2.172 58.333 56.100 0.101 0.000 0.960 97 R CB -0.481 29.858 30.300 0.065 0.000 0.858 97 R HN 0.678 nan 8.270 nan 0.000 0.439 98 Q N -0.993 118.873 119.800 0.110 0.000 2.050 98 Q HA -0.220 4.116 4.340 -0.008 0.000 0.202 98 Q C 1.978 178.058 176.000 0.132 0.000 0.980 98 Q CA 1.590 57.452 55.803 0.098 0.000 0.840 98 Q CB -0.501 28.290 28.738 0.089 0.000 0.898 98 Q HN 0.425 nan 8.270 nan 0.000 0.424 99 W N 2.065 123.366 121.300 0.001 0.000 2.355 99 W HA -0.118 4.537 4.660 -0.008 0.000 0.309 99 W C 1.767 178.286 176.519 -0.000 0.000 1.206 99 W CA 1.229 58.573 57.345 -0.001 0.000 1.284 99 W CB -0.178 29.280 29.460 -0.003 0.000 1.145 99 W HN 0.001 nan 8.180 nan 0.000 0.502 100 L N 0.420 121.682 121.223 0.064 0.000 2.042 100 L HA -0.242 4.093 4.340 -0.008 0.000 0.210 100 L C 2.472 179.240 176.870 -0.170 0.000 1.076 100 L CA 1.874 56.640 54.840 -0.123 0.000 0.749 100 L CB -0.945 41.148 42.059 0.056 0.000 0.893 100 L HN 0.069 nan 8.230 nan 0.000 0.432 101 E N -0.178 119.974 120.200 -0.079 0.000 2.110 101 E HA -0.285 4.061 4.350 -0.008 0.000 0.193 101 E C 1.992 178.521 176.600 -0.118 0.000 0.988 101 E CA 1.276 57.632 56.400 -0.073 0.000 0.804 101 E CB -0.064 29.618 29.700 -0.030 0.000 0.745 101 E HN 0.511 nan 8.360 nan 0.000 0.458 102 E N 0.815 120.923 120.200 -0.154 0.000 2.047 102 E HA -0.165 4.181 4.350 -0.008 0.000 0.191 102 E C 2.248 178.688 176.600 -0.267 0.000 0.987 102 E CA 1.665 57.957 56.400 -0.180 0.000 0.799 102 E CB 0.193 29.796 29.700 -0.162 0.000 0.752 102 E HN 0.213 nan 8.360 nan 0.000 0.449 103 V N -1.104 118.538 119.914 -0.452 0.000 2.331 103 V HA -0.093 4.022 4.120 -0.008 0.000 0.242 103 V C 2.326 178.250 176.094 -0.283 0.000 1.034 103 V CA 1.028 63.053 62.300 -0.458 0.000 1.027 103 V CB -0.804 30.529 31.823 -0.817 0.000 0.667 103 V HN 0.195 nan 8.190 nan 0.000 0.457 104 L N -0.704 120.366 121.223 -0.255 0.000 2.005 104 L HA -0.051 4.285 4.340 -0.008 0.000 0.207 104 L C 2.694 179.502 176.870 -0.104 0.000 1.072 104 L CA 1.179 55.928 54.840 -0.150 0.000 0.744 104 L CB -0.735 41.253 42.059 -0.118 0.000 0.895 104 L HN 0.282 nan 8.230 nan 0.000 0.433 105 L N 0.712 121.876 121.223 -0.098 0.000 1.976 105 L HA -0.337 3.998 4.340 -0.008 0.000 0.223 105 L C 2.922 179.757 176.870 -0.058 0.000 1.081 105 L CA 2.900 57.700 54.840 -0.068 0.000 0.784 105 L CB -1.373 40.648 42.059 -0.063 0.000 0.896 105 L HN 0.292 nan 8.230 nan 0.000 0.438 106 K N -1.492 118.868 120.400 -0.067 0.000 2.054 106 K HA 0.005 4.320 4.320 -0.008 0.000 0.207 106 K C 2.092 178.660 176.600 -0.053 0.000 1.031 106 K CA 1.250 57.505 56.287 -0.053 0.000 0.952 106 K CB -1.352 31.115 32.500 -0.054 0.000 0.775 106 K HN 0.472 nan 8.250 nan 0.000 0.447 107 S N 0.783 116.441 115.700 -0.069 0.000 2.426 107 S HA -0.050 4.416 4.470 -0.008 0.000 0.220 107 S C 0.323 174.891 174.600 -0.054 0.000 1.040 107 S CA 0.944 59.106 58.200 -0.063 0.000 1.094 107 S CB -0.334 62.814 63.200 -0.087 0.000 1.072 107 S HN 0.748 nan 8.310 nan 0.000 0.415 108 D N 0.000 120.359 120.400 -0.068 0.000 6.856 108 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 108 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 108 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683