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 3olo_1_A DATA FIRST_RESID 4 DATA SEQUENCE QSELEFKFAH YLINNAVEAS FCLGDNWQFL YVNDATCRXT EYSREQLLSX DATA SEQUENCE NLQDIDVDFA LHDWEEIRQK NNYTFKTRYR SQSGRIFLVE XSLTFLEDQE DATA SEQUENCE RRFSCVFVRE K 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.904 176.000 -0.160 0.000 1.003 4 Q CA 0.000 55.752 55.803 -0.085 0.000 1.022 4 Q CB 0.000 28.688 28.738 -0.083 0.000 1.108 5 S N 0.052 115.620 115.700 -0.221 0.000 2.383 5 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 5 S C 1.259 175.467 174.600 -0.652 0.000 1.030 5 S CA 2.225 60.151 58.200 -0.457 0.000 1.002 5 S CB -0.045 62.931 63.200 -0.373 0.000 0.829 5 S HN 0.563 nan 8.310 nan 0.000 0.467 6 E N -0.073 119.936 120.200 -0.319 0.000 2.072 6 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 6 E C 2.085 178.584 176.600 -0.169 0.000 0.985 6 E CA 1.125 57.416 56.400 -0.182 0.000 0.801 6 E CB -0.257 29.391 29.700 -0.086 0.000 0.750 6 E HN 0.504 nan 8.360 nan 0.000 0.452 7 L N 1.700 122.820 121.223 -0.172 0.000 1.989 7 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 7 L C 2.373 179.129 176.870 -0.189 0.000 1.071 7 L CA 2.398 57.123 54.840 -0.191 0.000 0.749 7 L CB -0.512 41.496 42.059 -0.084 0.000 0.890 7 L HN 0.234 nan 8.230 nan 0.000 0.431 8 E N -0.830 119.337 120.200 -0.054 0.000 2.033 8 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 8 E C 2.147 178.895 176.600 0.247 0.000 1.011 8 E CA 1.961 58.451 56.400 0.149 0.000 0.815 8 E CB -0.332 29.329 29.700 -0.065 0.000 0.755 8 E HN 0.483 nan 8.360 nan 0.000 0.451 9 F N 1.150 121.139 119.950 0.065 0.000 2.202 9 F HA -0.077 4.449 4.527 -0.000 0.000 0.301 9 F C 2.423 178.235 175.800 0.021 0.000 1.082 9 F CA 1.250 59.273 58.000 0.038 0.000 1.313 9 F CB -0.876 38.116 39.000 -0.013 0.000 1.024 9 F HN 0.087 nan 8.300 nan 0.000 0.495 10 K N -0.273 120.188 120.400 0.103 0.000 2.147 10 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 10 K C 1.986 178.663 176.600 0.129 0.000 1.049 10 K CA 1.263 57.541 56.287 -0.015 0.000 0.936 10 K CB -0.348 32.060 32.500 -0.152 0.000 0.722 10 K HN 0.045 nan 8.250 nan 0.000 0.446 11 F N 0.633 120.760 119.950 0.295 0.000 2.134 11 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 11 F C 2.374 178.335 175.800 0.269 0.000 1.097 11 F CA 1.155 59.345 58.000 0.317 0.000 1.264 11 F CB -0.884 38.235 39.000 0.198 0.000 1.001 11 F HN 0.101 nan 8.300 nan 0.000 0.479 12 A N -0.968 122.083 122.820 0.386 0.000 1.972 12 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 12 A C 1.993 179.690 177.584 0.189 0.000 1.169 12 A CA 1.897 54.083 52.037 0.248 0.000 0.635 12 A CB -1.197 17.912 19.000 0.181 0.000 0.810 12 A HN 0.529 nan 8.150 nan 0.000 0.446 13 H N -1.732 117.377 119.070 0.066 0.000 2.293 13 H HA -0.193 4.363 4.556 -0.000 0.000 0.300 13 H C 1.735 177.070 175.328 0.011 0.000 1.082 13 H CA 2.385 58.426 56.048 -0.010 0.000 1.308 13 H CB -0.381 29.282 29.762 -0.165 0.000 1.375 13 H HN 0.499 nan 8.280 nan 0.000 0.495 14 Y N 0.124 120.493 120.300 0.114 0.000 2.181 14 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 14 Y C 2.710 178.640 175.900 0.050 0.000 1.146 14 Y CA 1.286 59.417 58.100 0.052 0.000 1.164 14 Y CB -0.593 37.965 38.460 0.164 0.000 0.982 14 Y HN 0.192 nan 8.280 nan 0.000 0.515 15 L N -1.008 120.370 121.223 0.259 0.000 1.989 15 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 15 L C 2.317 179.262 176.870 0.125 0.000 1.071 15 L CA 1.353 56.299 54.840 0.176 0.000 0.749 15 L CB -0.567 41.594 42.059 0.171 0.000 0.890 15 L HN 0.201 nan 8.230 nan 0.000 0.431 16 I N -0.098 120.540 120.570 0.112 0.000 2.493 16 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 16 I C 2.019 178.194 176.117 0.096 0.000 1.160 16 I CA 1.300 62.673 61.300 0.121 0.000 1.445 16 I CB -0.391 37.692 38.000 0.138 0.000 1.086 16 I HN 0.252 nan 8.210 nan 0.000 0.433 17 N N 0.514 119.232 118.700 0.029 0.000 2.457 17 N HA -0.022 4.718 4.740 -0.000 0.000 0.180 17 N C 1.144 176.675 175.510 0.035 0.000 1.050 17 N CA 0.550 53.595 53.050 -0.007 0.000 0.906 17 N CB -0.251 38.148 38.487 -0.147 0.000 0.968 17 N HN 0.477 nan 8.380 nan 0.000 0.445 18 N N 0.608 119.347 118.700 0.065 0.000 2.373 18 N HA 0.070 4.809 4.740 -0.000 0.000 0.181 18 N C 0.156 175.707 175.510 0.069 0.000 1.082 18 N CA -0.066 53.026 53.050 0.070 0.000 0.885 18 N CB 0.625 39.162 38.487 0.083 0.000 0.977 18 N HN 0.072 nan 8.380 nan 0.000 0.462 19 A N 0.776 123.646 122.820 0.083 0.000 2.488 19 A HA 0.148 4.468 4.320 -0.000 0.000 0.249 19 A C 1.584 179.218 177.584 0.083 0.000 1.083 19 A CA -0.182 51.908 52.037 0.089 0.000 0.768 19 A CB 0.541 19.615 19.000 0.122 0.000 1.017 19 A HN -0.009 nan 8.150 nan 0.000 0.496 20 V N 1.978 121.933 119.914 0.069 0.000 2.490 20 V HA -0.141 3.978 4.120 -0.000 0.000 0.250 20 V C 1.349 177.492 176.094 0.081 0.000 1.061 20 V CA 2.191 64.528 62.300 0.061 0.000 1.064 20 V CB -0.864 30.985 31.823 0.044 0.000 0.670 20 V HN 0.966 nan 8.190 nan 0.000 0.461 21 E N 0.414 120.679 120.200 0.107 0.000 2.313 21 E HA 0.449 4.799 4.350 -0.000 0.000 0.276 21 E C 0.079 176.784 176.600 0.175 0.000 1.031 21 E CA -0.084 56.400 56.400 0.140 0.000 0.857 21 E CB 1.104 30.904 29.700 0.166 0.000 1.040 21 E HN 0.379 nan 8.360 nan 0.000 0.408 22 A N 3.719 126.647 122.820 0.179 0.000 2.491 22 A HA 0.294 4.614 4.320 -0.000 0.000 0.261 22 A C -0.592 177.102 177.584 0.183 0.000 1.101 22 A CA -0.006 52.160 52.037 0.217 0.000 0.772 22 A CB 0.195 19.364 19.000 0.282 0.000 1.043 22 A HN 0.516 nan 8.150 nan 0.000 0.501 23 S N 1.342 117.125 115.700 0.138 0.000 2.538 23 S HA 0.843 5.313 4.470 -0.000 0.000 0.288 23 S C -0.790 173.847 174.600 0.061 0.000 1.108 23 S CA -0.455 57.654 58.200 -0.150 0.000 0.971 23 S CB 1.213 64.318 63.200 -0.159 0.000 1.041 23 S HN 1.052 nan 8.310 nan 0.000 0.483 24 F N -1.434 118.476 119.950 -0.067 0.000 2.741 24 F HA 0.786 5.313 4.527 -0.000 0.000 0.313 24 F C -1.526 174.331 175.800 0.095 0.000 1.153 24 F CA -1.304 56.764 58.000 0.113 0.000 0.931 24 F CB 0.357 39.496 39.000 0.231 0.000 1.335 24 F HN 0.488 nan 8.300 nan 0.000 0.460 25 C N 2.208 121.795 119.300 0.478 0.000 2.417 25 C HA 0.822 5.282 4.460 -0.000 0.000 0.324 25 C C -0.289 174.931 174.990 0.382 0.000 1.240 25 C CA -0.743 58.475 59.018 0.334 0.000 1.632 25 C CB 0.961 28.841 27.740 0.234 0.000 2.241 25 C HN 0.707 nan 8.230 nan 0.000 0.499 26 L N 2.631 124.025 121.223 0.285 0.000 2.334 26 L HA 0.664 5.004 4.340 -0.000 0.000 0.276 26 L C 0.935 177.863 176.870 0.097 0.000 1.014 26 L CA -0.067 54.866 54.840 0.154 0.000 0.815 26 L CB 1.261 43.436 42.059 0.193 0.000 1.268 26 L HN 0.868 nan 8.230 nan 0.000 0.428 27 G N -0.163 108.637 108.800 0.001 0.000 2.563 27 G HA2 0.025 3.985 3.960 -0.000 0.000 0.283 27 G HA3 0.025 3.985 3.960 -0.000 0.000 0.283 27 G C 0.273 175.045 174.900 -0.213 0.000 1.309 27 G CA -0.165 44.911 45.100 -0.039 0.000 1.022 27 G HN 0.730 nan 8.290 nan 0.000 0.501 28 D N -0.826 119.444 120.400 -0.216 0.000 2.264 28 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 28 D C 1.420 177.345 176.300 -0.625 0.000 0.966 28 D CA 0.725 54.502 54.000 -0.371 0.000 0.864 28 D CB 0.127 40.806 40.800 -0.202 0.000 0.933 28 D HN 0.308 nan 8.370 nan 0.000 0.499 29 N N -0.513 117.917 118.700 -0.449 0.000 2.279 29 N HA 0.034 4.774 4.740 -0.000 0.000 0.226 29 N C -0.117 175.235 175.510 -0.263 0.000 1.126 29 N CA -0.032 52.791 53.050 -0.378 0.000 0.846 29 N CB -0.101 38.305 38.487 -0.135 0.000 1.050 29 N HN 0.333 nan 8.380 nan 0.000 0.502 30 W N 1.408 122.634 121.300 -0.124 0.000 3.160 30 W HA -0.224 4.436 4.660 -0.001 0.000 0.299 30 W C 0.333 176.655 176.519 -0.327 0.000 1.141 30 W CA -0.190 57.030 57.345 -0.208 0.000 0.612 30 W CB -2.345 26.977 29.460 -0.231 0.000 2.186 30 W HN 0.167 nan 8.180 nan 0.000 1.364 31 Q N 1.051 120.780 119.800 -0.118 0.000 2.332 31 Q HA 0.234 4.574 4.340 -0.000 0.000 0.263 31 Q C 0.030 175.940 176.000 -0.151 0.000 0.979 31 Q CA -0.110 55.608 55.803 -0.142 0.000 0.885 31 Q CB 0.447 29.146 28.738 -0.065 0.000 1.218 31 Q HN 0.193 nan 8.270 nan 0.000 0.405 32 F N 2.277 122.205 119.950 -0.036 0.000 2.572 32 F HA 0.005 4.532 4.527 0.000 0.000 0.370 32 F C 1.210 177.006 175.800 -0.005 0.000 1.103 32 F CA 0.139 58.123 58.000 -0.028 0.000 1.286 32 F CB 0.331 39.252 39.000 -0.131 0.000 1.105 32 F HN 0.509 nan 8.300 nan 0.000 0.583 33 L N 2.193 123.553 121.223 0.228 0.000 2.653 33 L HA 0.220 4.560 4.340 -0.000 0.000 0.230 33 L C -0.884 176.103 176.870 0.194 0.000 1.055 33 L CA -0.133 54.789 54.840 0.137 0.000 0.880 33 L CB 0.472 42.565 42.059 0.057 0.000 1.195 33 L HN 0.567 nan 8.230 nan 0.000 0.492 34 Y N 0.815 121.182 120.300 0.112 0.000 2.480 34 Y HA 0.527 5.077 4.550 -0.000 0.000 0.329 34 Y C -1.253 174.738 175.900 0.152 0.000 1.127 34 Y CA -1.560 56.591 58.100 0.085 0.000 1.037 34 Y CB 1.597 40.078 38.460 0.036 0.000 1.320 34 Y HN -0.213 nan 8.280 nan 0.000 0.446 35 V N 3.142 122.843 119.914 -0.356 0.000 2.789 35 V HA 0.661 4.781 4.120 -0.000 0.000 0.311 35 V C -0.999 174.932 176.094 -0.272 0.000 1.073 35 V CA -0.877 61.354 62.300 -0.116 0.000 0.921 35 V CB 1.665 33.373 31.823 -0.192 0.000 1.009 35 V HN 0.890 nan 8.190 nan 0.000 0.426 36 N N 1.434 120.143 118.700 0.015 0.000 2.476 36 N HA 0.266 5.006 4.740 -0.000 0.000 0.275 36 N C 0.364 175.869 175.510 -0.008 0.000 1.190 36 N CA -0.193 52.866 53.050 0.015 0.000 0.977 36 N CB 0.935 39.502 38.487 0.133 0.000 1.200 36 N HN 0.661 nan 8.380 nan 0.000 0.515 37 D N 0.528 120.919 120.400 -0.016 0.000 2.133 37 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 37 D C 1.672 177.984 176.300 0.020 0.000 0.997 37 D CA 2.198 56.192 54.000 -0.010 0.000 0.840 37 D CB -0.639 40.159 40.800 -0.005 0.000 0.947 37 D HN 0.746 nan 8.370 nan 0.000 0.452 38 A N 0.190 123.041 122.820 0.052 0.000 1.933 38 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 38 A C 2.366 180.009 177.584 0.098 0.000 1.175 38 A CA 2.056 54.137 52.037 0.073 0.000 0.628 38 A CB -0.839 18.218 19.000 0.094 0.000 0.814 38 A HN 0.227 nan 8.150 nan 0.000 0.444 39 T N -0.667 113.959 114.554 0.120 0.000 2.746 39 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 39 T C 1.923 176.650 174.700 0.046 0.000 1.039 39 T CA 1.583 63.768 62.100 0.141 0.000 1.142 39 T CB -0.657 68.314 68.868 0.172 0.000 0.866 39 T HN 0.626 nan 8.240 nan 0.000 0.444 40 C N 1.116 120.412 119.300 -0.006 0.000 2.432 40 C HA 0.058 4.518 4.460 -0.000 0.000 0.277 40 C C 1.914 176.908 174.990 0.007 0.000 1.249 40 C CA -0.223 58.781 59.018 -0.023 0.000 1.725 40 C CB -1.011 26.703 27.740 -0.044 0.000 2.028 40 C HN 0.508 nan 8.230 nan 0.000 0.477 44 E N 0.010 120.219 120.200 0.015 0.000 3.413 44 E HA -0.168 4.182 4.350 -0.000 0.000 0.300 44 E C -1.092 175.345 176.600 -0.272 0.000 0.891 44 E CA 0.738 57.059 56.400 -0.132 0.000 1.050 44 E CB -1.953 27.643 29.700 -0.172 0.000 1.534 44 E HN 0.736 nan 8.360 nan 0.000 0.436 45 Y N 0.988 121.244 120.300 -0.073 0.000 2.419 45 Y HA 0.317 4.867 4.550 -0.000 0.000 0.328 45 Y C 1.188 177.019 175.900 -0.115 0.000 1.162 45 Y CA -0.137 57.901 58.100 -0.104 0.000 1.174 45 Y CB 1.279 39.644 38.460 -0.158 0.000 1.228 45 Y HN 0.033 nan 8.280 nan 0.000 0.473 46 S N 1.949 117.686 115.700 0.062 0.000 2.600 46 S HA 0.178 4.648 4.470 -0.000 0.000 0.265 46 S C 1.308 175.880 174.600 -0.046 0.000 1.325 46 S CA -0.578 57.618 58.200 -0.006 0.000 1.002 46 S CB 1.100 64.295 63.200 -0.009 0.000 0.921 46 S HN 0.878 nan 8.310 nan 0.000 0.554 47 R N 0.592 121.048 120.500 -0.074 0.000 2.081 47 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 47 R C 1.720 177.952 176.300 -0.114 0.000 1.131 47 R CA 1.620 57.647 56.100 -0.121 0.000 0.960 47 R CB -0.335 29.894 30.300 -0.118 0.000 0.856 47 R HN 0.781 nan 8.270 nan 0.000 0.436 48 E N 0.588 120.744 120.200 -0.074 0.000 2.150 48 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 48 E C 1.990 178.551 176.600 -0.064 0.000 0.985 48 E CA 1.111 57.474 56.400 -0.061 0.000 0.814 48 E CB -0.041 29.635 29.700 -0.039 0.000 0.752 48 E HN 0.577 nan 8.360 nan 0.000 0.466 49 Q N 0.267 120.033 119.800 -0.057 0.000 2.046 49 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 49 Q C 2.464 178.366 176.000 -0.164 0.000 0.975 49 Q CA 0.779 56.546 55.803 -0.060 0.000 0.836 49 Q CB -0.067 28.698 28.738 0.045 0.000 0.896 49 Q HN 0.236 nan 8.270 nan 0.000 0.428 50 L N 0.427 121.503 121.223 -0.244 0.000 2.131 50 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 50 L C 1.877 178.591 176.870 -0.259 0.000 1.092 50 L CA 0.753 55.319 54.840 -0.457 0.000 0.759 50 L CB -0.154 41.508 42.059 -0.660 0.000 0.903 50 L HN 0.251 nan 8.230 nan 0.000 0.435 51 L N -0.793 120.343 121.223 -0.144 0.000 2.627 51 L HA 0.044 4.384 4.340 -0.000 0.000 0.233 51 L C 1.045 177.906 176.870 -0.015 0.000 1.144 51 L CA -0.217 54.596 54.840 -0.045 0.000 0.892 51 L CB -0.379 41.646 42.059 -0.056 0.000 1.039 51 L HN 0.311 nan 8.230 nan 0.000 0.442 55 L N 2.779 123.665 121.223 -0.562 0.000 2.129 55 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 55 L C 2.273 178.943 176.870 -0.333 0.000 1.087 55 L CA 2.168 56.755 54.840 -0.422 0.000 0.757 55 L CB -0.493 41.466 42.059 -0.167 0.000 0.896 55 L HN 0.753 nan 8.230 nan 0.000 0.434 56 Q N -1.165 118.253 119.800 -0.636 0.000 2.364 56 Q HA -0.183 4.156 4.340 -0.000 0.000 0.207 56 Q C 1.038 176.860 176.000 -0.297 0.000 0.970 56 Q CA 1.360 56.737 55.803 -0.710 0.000 0.888 56 Q CB 0.020 28.162 28.738 -0.993 0.000 0.951 56 Q HN 0.596 nan 8.270 nan 0.000 0.469 57 D N -0.295 119.969 120.400 -0.227 0.000 2.347 57 D HA -0.024 4.616 4.640 -0.000 0.000 0.213 57 D C 1.349 177.576 176.300 -0.122 0.000 0.985 57 D CA 0.523 54.432 54.000 -0.151 0.000 0.879 57 D CB 0.480 41.180 40.800 -0.167 0.000 0.919 57 D HN 0.334 nan 8.370 nan 0.000 0.526 58 I N -0.167 120.316 120.570 -0.144 0.000 3.673 58 I HA 0.003 4.172 4.170 -0.000 0.000 0.281 58 I C 0.614 176.620 176.117 -0.184 0.000 1.182 58 I CA 0.090 61.276 61.300 -0.189 0.000 1.391 58 I CB -0.254 37.533 38.000 -0.355 0.000 1.383 58 I HN -0.194 nan 8.210 nan 0.000 0.456 59 D N 2.929 123.264 120.400 -0.108 0.000 2.383 59 D HA 0.086 4.725 4.640 -0.000 0.000 0.245 59 D C 1.311 177.721 176.300 0.184 0.000 1.263 59 D CA 0.107 54.207 54.000 0.167 0.000 0.936 59 D CB 1.235 42.294 40.800 0.432 0.000 1.053 59 D HN -0.144 nan 8.370 nan 0.000 0.507 60 V N 3.351 123.353 119.914 0.147 0.000 2.453 60 V HA -0.206 3.913 4.120 -0.000 0.000 0.252 60 V C 1.208 177.361 176.094 0.098 0.000 1.068 60 V CA 1.604 63.963 62.300 0.099 0.000 1.070 60 V CB -0.199 31.669 31.823 0.075 0.000 0.664 60 V HN 0.532 nan 8.190 nan 0.000 0.461 61 D N -1.417 119.051 120.400 0.114 0.000 2.427 61 D HA 0.118 4.758 4.640 -0.000 0.000 0.224 61 D C 1.325 177.462 176.300 -0.271 0.000 1.157 61 D CA -0.201 53.784 54.000 -0.025 0.000 0.828 61 D CB 0.152 40.961 40.800 0.014 0.000 0.974 61 D HN 0.413 nan 8.370 nan 0.000 0.498 62 F N 2.481 122.333 119.950 -0.163 0.000 2.120 62 F HA -0.261 4.265 4.527 -0.001 0.000 0.300 62 F C 2.088 177.815 175.800 -0.122 0.000 1.095 62 F CA 1.668 59.622 58.000 -0.077 0.000 1.249 62 F CB 0.169 39.230 39.000 0.102 0.000 0.995 62 F HN 0.045 nan 8.300 nan 0.000 0.480 63 A N -0.525 122.332 122.820 0.060 0.000 2.209 63 A HA 0.017 4.337 4.320 -0.000 0.000 0.212 63 A C 1.772 179.242 177.584 -0.191 0.000 1.158 63 A CA 0.882 52.924 52.037 0.008 0.000 0.742 63 A CB -0.745 18.320 19.000 0.107 0.000 0.790 63 A HN 0.401 nan 8.150 nan 0.000 0.472 64 L N -0.131 120.879 121.223 -0.355 0.000 2.270 64 L HA 0.055 4.395 4.340 -0.000 0.000 0.210 64 L C 0.583 177.221 176.870 -0.387 0.000 1.104 64 L CA 0.591 55.240 54.840 -0.318 0.000 0.804 64 L CB -0.726 41.184 42.059 -0.248 0.000 0.937 64 L HN 0.382 nan 8.230 nan 0.000 0.450 65 H N -0.107 118.622 119.070 -0.569 0.000 2.732 65 H HA 0.081 4.637 4.556 -0.000 0.000 0.351 65 H C -0.089 174.718 175.328 -0.868 0.000 1.090 65 H CA -0.615 54.865 56.048 -0.946 0.000 1.431 65 H CB 0.362 29.076 29.762 -1.748 0.000 1.447 65 H HN -0.088 nan 8.280 nan 0.000 0.582 66 D N 2.749 122.833 120.400 -0.526 0.000 2.558 66 D HA -0.031 4.609 4.640 -0.000 0.000 0.221 66 D C 0.512 176.626 176.300 -0.310 0.000 1.143 66 D CA -0.316 53.483 54.000 -0.335 0.000 1.010 66 D CB -0.507 40.148 40.800 -0.243 0.000 1.068 66 D HN 0.513 nan 8.370 nan 0.000 0.511 67 W N 1.586 122.783 121.300 -0.171 0.000 2.321 67 W HA -0.205 4.454 4.660 -0.000 0.000 0.306 67 W C 2.299 178.810 176.519 -0.014 0.000 1.217 67 W CA 0.935 58.214 57.345 -0.109 0.000 1.257 67 W CB -0.008 29.386 29.460 -0.109 0.000 1.145 67 W HN 0.389 nan 8.180 nan 0.000 0.509 68 E N 0.995 121.311 120.200 0.193 0.000 2.033 68 E HA -0.339 4.011 4.350 -0.000 0.000 0.199 68 E C 2.021 178.615 176.600 -0.010 0.000 1.011 68 E CA 2.187 58.640 56.400 0.087 0.000 0.815 68 E CB -0.434 29.291 29.700 0.041 0.000 0.755 68 E HN 0.391 nan 8.360 nan 0.000 0.451 69 E N -0.237 119.917 120.200 -0.076 0.000 2.118 69 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 69 E C 1.934 178.402 176.600 -0.221 0.000 0.992 69 E CA 1.344 57.650 56.400 -0.157 0.000 0.804 69 E CB -0.108 29.471 29.700 -0.203 0.000 0.741 69 E HN 0.317 nan 8.360 nan 0.000 0.458 70 I N 1.530 121.983 120.570 -0.195 0.000 2.127 70 I HA -0.267 3.903 4.170 -0.000 0.000 0.241 70 I C 2.517 178.628 176.117 -0.010 0.000 1.075 70 I CA 1.505 62.723 61.300 -0.136 0.000 1.334 70 I CB -1.307 36.764 38.000 0.118 0.000 1.040 70 I HN 0.187 nan 8.210 nan 0.000 0.405 71 R N 0.230 120.692 120.500 -0.064 0.000 2.091 71 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 71 R C 2.257 178.355 176.300 -0.335 0.000 1.136 71 R CA 1.375 57.196 56.100 -0.465 0.000 0.959 71 R CB -0.409 29.685 30.300 -0.343 0.000 0.856 71 R HN 0.497 nan 8.270 nan 0.000 0.437 72 Q N 0.304 119.995 119.800 -0.182 0.000 2.170 72 Q HA -0.130 4.209 4.340 -0.000 0.000 0.203 72 Q C 1.910 177.853 176.000 -0.095 0.000 0.976 72 Q CA 1.158 56.883 55.803 -0.130 0.000 0.858 72 Q CB 0.120 28.796 28.738 -0.103 0.000 0.907 72 Q HN 0.138 nan 8.270 nan 0.000 0.433 73 K N 0.220 120.561 120.400 -0.100 0.000 2.057 73 K HA -0.157 4.162 4.320 -0.000 0.000 0.207 73 K C 1.165 177.809 176.600 0.073 0.000 1.049 73 K CA 1.389 57.653 56.287 -0.037 0.000 0.931 73 K CB -0.265 32.158 32.500 -0.128 0.000 0.714 73 K HN 0.267 nan 8.250 nan 0.000 0.440 74 N N -0.914 117.867 118.700 0.134 0.000 2.884 74 N HA -0.163 4.576 4.740 -0.000 0.000 0.210 74 N C -0.994 174.742 175.510 0.377 0.000 0.941 74 N CA 1.508 54.720 53.050 0.270 0.000 1.131 74 N CB -0.475 38.084 38.487 0.120 0.000 0.965 74 N HN 0.214 nan 8.380 nan 0.000 0.591 75 N N -0.428 118.446 118.700 0.290 0.000 2.371 75 N HA 0.404 5.144 4.740 -0.000 0.000 0.291 75 N C -1.996 173.729 175.510 0.359 0.000 1.053 75 N CA -0.252 52.960 53.050 0.270 0.000 0.870 75 N CB 1.800 40.387 38.487 0.167 0.000 1.503 75 N HN 0.233 nan 8.380 nan 0.000 0.485 76 Y N 0.340 120.747 120.300 0.178 0.000 2.521 76 Y HA 0.343 4.893 4.550 0.000 0.000 0.332 76 Y C -1.328 174.689 175.900 0.195 0.000 1.121 76 Y CA -0.244 57.969 58.100 0.188 0.000 1.037 76 Y CB 1.908 40.510 38.460 0.236 0.000 1.330 76 Y HN 0.352 nan 8.280 nan 0.000 0.452 77 T N 6.768 121.127 114.554 -0.326 0.000 2.848 77 T HA 0.762 5.112 4.350 -0.000 0.000 0.285 77 T C -1.555 172.926 174.700 -0.366 0.000 0.995 77 T CA -0.414 61.525 62.100 -0.268 0.000 0.970 77 T CB 0.783 69.544 68.868 -0.178 0.000 0.976 77 T HN 0.499 nan 8.240 nan 0.000 0.441 78 F N -0.175 119.551 119.950 -0.374 0.000 2.773 78 F HA 0.702 5.229 4.527 -0.000 0.000 0.314 78 F C -1.581 174.100 175.800 -0.198 0.000 1.160 78 F CA -1.454 56.350 58.000 -0.326 0.000 0.920 78 F CB 1.095 39.872 39.000 -0.372 0.000 1.323 78 F HN 0.071 nan 8.300 nan 0.000 0.457 79 K N 1.389 121.787 120.400 -0.003 0.000 2.130 79 K HA 0.668 4.987 4.320 -0.000 0.000 0.268 79 K C -0.646 175.992 176.600 0.064 0.000 0.983 79 K CA -0.446 55.803 56.287 -0.063 0.000 0.893 79 K CB 1.860 34.355 32.500 -0.009 0.000 1.066 79 K HN 0.925 nan 8.250 nan 0.000 0.450 80 T N 0.819 115.361 114.554 -0.021 0.000 2.754 80 T HA 0.447 4.797 4.350 -0.000 0.000 0.296 80 T C -1.214 173.498 174.700 0.020 0.000 1.205 80 T CA -0.807 61.379 62.100 0.142 0.000 1.009 80 T CB 1.245 70.341 68.868 0.382 0.000 1.368 80 T HN 0.512 nan 8.240 nan 0.000 0.509 81 R N 1.046 121.602 120.500 0.093 0.000 2.460 81 R HA 0.543 4.883 4.340 -0.000 0.000 0.303 81 R C -1.232 175.140 176.300 0.121 0.000 0.968 81 R CA -0.717 55.385 56.100 0.003 0.000 0.889 81 R CB 0.919 31.233 30.300 0.023 0.000 1.123 81 R HN 0.432 nan 8.270 nan 0.000 0.455 82 Y N 1.261 121.306 120.300 -0.426 0.000 2.457 82 Y HA 0.387 4.937 4.550 -0.000 0.000 0.333 82 Y C 0.337 175.944 175.900 -0.489 0.000 1.119 82 Y CA -1.363 56.454 58.100 -0.472 0.000 1.143 82 Y CB 1.400 39.447 38.460 -0.688 0.000 1.230 82 Y HN 0.350 nan 8.280 nan 0.000 0.469 83 R N 1.891 122.370 120.500 -0.035 0.000 2.343 83 R HA 0.528 4.867 4.340 -0.000 0.000 0.320 83 R C -0.455 175.957 176.300 0.186 0.000 0.956 83 R CA -0.346 55.794 56.100 0.067 0.000 0.836 83 R CB 0.880 31.224 30.300 0.072 0.000 1.151 83 R HN 0.839 nan 8.270 nan 0.000 0.450 84 S N 2.203 118.079 115.700 0.293 0.000 2.681 84 S HA 0.019 4.489 4.470 -0.000 0.000 0.270 84 S C 1.066 175.696 174.600 0.049 0.000 1.209 84 S CA -0.638 57.722 58.200 0.266 0.000 0.988 84 S CB 1.638 65.022 63.200 0.305 0.000 1.006 84 S HN 0.829 nan 8.310 nan 0.000 0.558 85 Q N 0.752 120.356 119.800 -0.326 0.000 2.135 85 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 85 Q C 1.749 177.620 176.000 -0.215 0.000 0.981 85 Q CA 1.879 57.328 55.803 -0.591 0.000 0.856 85 Q CB -0.414 27.600 28.738 -1.205 0.000 0.902 85 Q HN 0.921 nan 8.270 nan 0.000 0.425 86 S N -1.706 113.913 115.700 -0.134 0.000 2.650 86 S HA 0.238 4.708 4.470 -0.000 0.000 0.219 86 S C 1.114 175.712 174.600 -0.003 0.000 0.960 86 S CA 0.313 58.476 58.200 -0.062 0.000 0.925 86 S CB 0.396 63.564 63.200 -0.055 0.000 0.775 86 S HN 0.669 nan 8.310 nan 0.000 0.525 87 G N 1.314 110.131 108.800 0.029 0.000 2.132 87 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.234 87 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.234 87 G C -0.018 174.942 174.900 0.100 0.000 0.989 87 G CA -0.335 44.802 45.100 0.062 0.000 0.676 87 G HN 0.610 nan 8.290 nan 0.000 0.522 88 R N -0.014 120.573 120.500 0.145 0.000 2.491 88 R HA 0.490 4.830 4.340 -0.000 0.000 0.283 88 R C 0.409 176.900 176.300 0.319 0.000 1.072 88 R CA -0.132 56.100 56.100 0.222 0.000 1.048 88 R CB 0.718 31.154 30.300 0.228 0.000 0.983 88 R HN 0.185 nan 8.270 nan 0.000 0.450 89 I N 5.281 126.007 120.570 0.260 0.000 2.339 89 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 89 I C -0.442 175.841 176.117 0.277 0.000 0.994 89 I CA -0.563 60.844 61.300 0.179 0.000 1.191 89 I CB 0.652 38.711 38.000 0.098 0.000 1.343 89 I HN 0.527 nan 8.210 nan 0.000 0.458 90 F N 5.402 125.410 119.950 0.096 0.000 2.601 90 F HA 0.632 5.159 4.527 0.000 0.000 0.309 90 F C -1.189 174.635 175.800 0.040 0.000 1.089 90 F CA -1.465 56.571 58.000 0.061 0.000 0.940 90 F CB 1.017 40.049 39.000 0.053 0.000 1.273 90 F HN 0.177 nan 8.300 nan 0.000 0.450 91 L N 3.885 125.184 121.223 0.127 0.000 2.380 91 L HA 0.731 5.070 4.340 -0.000 0.000 0.273 91 L C -0.315 176.563 176.870 0.012 0.000 1.138 91 L CA -0.283 54.566 54.840 0.015 0.000 0.832 91 L CB 1.152 43.230 42.059 0.033 0.000 1.124 91 L HN 0.795 nan 8.230 nan 0.000 0.454 92 V N 1.662 121.483 119.914 -0.154 0.000 3.141 92 V HA 0.746 4.866 4.120 -0.000 0.000 0.312 92 V C -0.642 175.321 176.094 -0.218 0.000 1.157 92 V CA -0.779 61.403 62.300 -0.196 0.000 1.041 92 V CB 1.703 33.246 31.823 -0.467 0.000 1.071 92 V HN 0.917 nan 8.190 nan 0.000 0.441 96 L N 2.422 123.686 121.223 0.069 0.000 2.334 96 L HA 0.784 5.124 4.340 -0.000 0.000 0.276 96 L C 0.045 176.915 176.870 -0.000 0.000 1.014 96 L CA -0.190 54.647 54.840 -0.005 0.000 0.815 96 L CB 2.066 44.156 42.059 0.051 0.000 1.268 96 L HN 0.602 nan 8.230 nan 0.000 0.428 97 T N 2.026 116.503 114.554 -0.128 0.000 2.841 97 T HA 0.586 4.936 4.350 -0.000 0.000 0.285 97 T C -0.677 173.865 174.700 -0.264 0.000 0.991 97 T CA -0.350 61.708 62.100 -0.069 0.000 0.966 97 T CB 0.595 69.467 68.868 0.008 0.000 0.962 97 T HN 0.036 nan 8.240 nan 0.000 0.438 98 F N 2.715 122.649 119.950 -0.026 0.000 2.394 98 F HA 0.677 5.205 4.527 0.000 0.000 0.340 98 F C 0.247 175.905 175.800 -0.237 0.000 1.105 98 F CA -0.865 57.058 58.000 -0.128 0.000 1.124 98 F CB 0.863 39.827 39.000 -0.059 0.000 1.145 98 F HN 0.202 nan 8.300 nan 0.000 0.505 99 L N 1.837 122.866 121.223 -0.324 0.000 2.376 99 L HA 0.541 4.881 4.340 -0.000 0.000 0.258 99 L C -1.025 175.577 176.870 -0.446 0.000 1.013 99 L CA -0.915 53.653 54.840 -0.453 0.000 0.822 99 L CB 2.683 44.301 42.059 -0.734 0.000 1.388 99 L HN 0.493 nan 8.230 nan 0.000 0.413 100 E N 0.714 120.811 120.200 -0.171 0.000 2.199 100 E HA 0.311 4.661 4.350 -0.000 0.000 0.265 100 E C -1.747 174.933 176.600 0.133 0.000 0.882 100 E CA -0.540 55.865 56.400 0.009 0.000 0.759 100 E CB 2.376 32.086 29.700 0.016 0.000 1.148 100 E HN 0.407 nan 8.360 nan 0.000 0.412 101 D N 3.945 124.518 120.400 0.289 0.000 2.471 101 D HA 0.137 4.777 4.640 -0.000 0.000 0.245 101 D C -0.077 176.296 176.300 0.122 0.000 1.116 101 D CA -0.007 54.120 54.000 0.211 0.000 0.853 101 D CB 0.386 41.332 40.800 0.243 0.000 1.123 101 D HN 0.400 nan 8.370 nan 0.000 0.540 102 Q N 2.183 122.031 119.800 0.080 0.000 1.675 102 Q HA -0.302 4.038 4.340 -0.000 0.000 0.365 102 Q C 0.427 176.458 176.000 0.051 0.000 0.856 102 Q CA 2.025 57.860 55.803 0.053 0.000 0.832 102 Q CB -1.178 27.583 28.738 0.040 0.000 3.604 102 Q HN 0.838 nan 8.270 nan 0.000 0.678 103 E N 1.375 121.599 120.200 0.039 0.000 2.419 103 E HA 0.265 4.614 4.350 -0.000 0.000 0.190 103 E C 0.360 176.985 176.600 0.041 0.000 1.040 103 E CA -0.074 56.345 56.400 0.031 0.000 0.900 103 E CB 0.409 30.119 29.700 0.016 0.000 1.054 103 E HN 0.109 nan 8.360 nan 0.000 0.462 104 R N 1.813 122.359 120.500 0.077 0.000 2.343 104 R HA 0.348 4.687 4.340 -0.000 0.000 0.320 104 R C -0.881 175.555 176.300 0.227 0.000 0.956 104 R CA -0.688 55.482 56.100 0.117 0.000 0.836 104 R CB 1.705 32.055 30.300 0.083 0.000 1.151 104 R HN 0.090 nan 8.270 nan 0.000 0.450 105 R N 3.793 124.388 120.500 0.157 0.000 2.368 105 R HA 0.382 4.722 4.340 -0.000 0.000 0.302 105 R C -1.011 175.431 176.300 0.237 0.000 1.002 105 R CA -0.169 56.013 56.100 0.136 0.000 0.929 105 R CB 0.565 30.881 30.300 0.026 0.000 1.073 105 R HN 0.445 nan 8.270 nan 0.000 0.464 106 F N -0.071 119.898 119.950 0.032 0.000 2.711 106 F HA 0.584 5.110 4.527 -0.000 0.000 0.313 106 F C -1.434 174.365 175.800 -0.003 0.000 1.141 106 F CA -1.179 56.820 58.000 -0.002 0.000 0.941 106 F CB 1.196 40.180 39.000 -0.027 0.000 1.349 106 F HN 0.429 nan 8.300 nan 0.000 0.464 107 S N -0.255 115.429 115.700 -0.026 0.000 2.513 107 S HA 0.718 5.188 4.470 -0.000 0.000 0.299 107 S C -1.214 173.320 174.600 -0.110 0.000 1.087 107 S CA -0.737 57.261 58.200 -0.337 0.000 1.012 107 S CB 1.173 63.933 63.200 -0.733 0.000 1.044 107 S HN 0.936 nan 8.310 nan 0.000 0.485 108 C N 2.686 121.870 119.300 -0.194 0.000 2.369 108 C HA 0.745 5.204 4.460 -0.000 0.000 0.358 108 C C 0.014 174.802 174.990 -0.337 0.000 1.274 108 C CA -0.396 58.503 59.018 -0.198 0.000 1.935 108 C CB -0.044 27.634 27.740 -0.103 0.000 2.431 108 C HN 0.736 nan 8.230 nan 0.000 0.545 109 V N 3.965 123.512 119.914 -0.611 0.000 2.531 109 V HA 0.514 4.634 4.120 -0.000 0.000 0.301 109 V C -0.727 174.811 176.094 -0.926 0.000 1.034 109 V CA -0.338 61.546 62.300 -0.693 0.000 0.865 109 V CB 1.342 32.566 31.823 -1.000 0.000 0.995 109 V HN 0.694 nan 8.190 nan 0.000 0.424 110 F N 3.332 123.118 119.950 -0.273 0.000 2.458 110 F HA 0.738 5.265 4.527 -0.000 0.000 0.336 110 F C -0.034 175.690 175.800 -0.126 0.000 1.114 110 F CA -0.892 57.008 58.000 -0.167 0.000 0.987 110 F CB 2.110 41.053 39.000 -0.096 0.000 1.130 110 F HN 0.171 nan 8.300 nan 0.000 0.458 111 V N 3.845 123.824 119.914 0.109 0.000 2.483 111 V HA 0.518 4.638 4.120 -0.000 0.000 0.297 111 V C -0.363 175.789 176.094 0.097 0.000 1.027 111 V CA -1.011 61.345 62.300 0.092 0.000 0.855 111 V CB 1.794 33.754 31.823 0.228 0.000 0.995 111 V HN 0.668 nan 8.190 nan 0.000 0.424 112 R N 2.364 122.883 120.500 0.031 0.000 2.393 112 R HA 0.429 4.769 4.340 -0.000 0.000 0.310 112 R C -0.229 176.087 176.300 0.027 0.000 0.968 112 R CA -0.636 55.482 56.100 0.031 0.000 0.867 112 R CB 2.061 32.362 30.300 0.002 0.000 1.124 112 R HN 0.754 nan 8.270 nan 0.000 0.450 113 E N 3.330 123.564 120.200 0.057 0.000 2.166 113 E HA 0.008 4.358 4.350 -0.000 0.000 0.279 113 E C -0.353 176.275 176.600 0.047 0.000 1.095 113 E CA -0.098 56.352 56.400 0.083 0.000 0.888 113 E CB 0.475 30.200 29.700 0.042 0.000 1.041 113 E HN 0.116 nan 8.360 nan 0.000 0.414 114 K N 0.000 120.431 120.400 0.051 0.000 2.780 114 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 114 K CA 0.000 56.305 56.287 0.030 0.000 0.838 114 K CB 0.000 32.502 32.500 0.004 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543