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 2op5_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXKDTDETAF LNSLFXDFTS ENELELFLKS LDEVWSEDLY SRLSAAGLIR DATA SEQUENCE HVISKVWNXE QHRISXVFEY DSKEGYQKCQ EIIDKEFGIT LKEKLKKFVF DATA SEQUENCE KIHNNRGVVV SEFIRS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 4.016 3.960 0.093 0.000 0.244 0 G C 0.000 174.930 174.900 0.049 0.000 0.946 0 G CA 0.000 45.139 45.100 0.065 0.000 0.502 3 D N 1.490 121.909 120.400 0.031 0.000 2.446 3 D HA 0.241 4.937 4.640 0.093 0.000 0.251 3 D C 0.973 177.298 176.300 0.041 0.000 1.137 3 D CA 0.509 54.528 54.000 0.032 0.000 0.890 3 D CB 1.534 42.353 40.800 0.030 0.000 1.071 3 D HN 0.319 nan 8.370 nan 0.000 0.528 4 T N -0.308 114.270 114.554 0.040 0.000 3.113 4 T HA -0.044 4.362 4.350 0.093 0.000 0.263 4 T C 0.697 175.430 174.700 0.054 0.000 1.143 4 T CA 0.476 62.605 62.100 0.049 0.000 1.090 4 T CB 0.198 69.092 68.868 0.043 0.000 0.922 4 T HN 0.120 nan 8.240 nan 0.000 0.521 5 D N 0.900 121.327 120.400 0.044 0.000 2.360 5 D HA 0.108 4.804 4.640 0.093 0.000 0.210 5 D C 0.587 176.913 176.300 0.043 0.000 1.047 5 D CA 0.097 54.122 54.000 0.041 0.000 0.854 5 D CB 0.107 40.922 40.800 0.026 0.000 0.936 5 D HN 0.647 nan 8.370 nan 0.000 0.514 6 E N 1.157 121.387 120.200 0.050 0.000 2.289 6 E HA 0.095 4.501 4.350 0.093 0.000 0.278 6 E C -0.593 176.054 176.600 0.079 0.000 1.032 6 E CA -0.027 56.405 56.400 0.054 0.000 0.854 6 E CB 0.726 30.457 29.700 0.052 0.000 1.046 6 E HN -0.183 nan 8.360 nan 0.000 0.409 7 T N 3.885 118.486 114.554 0.078 0.000 2.761 7 T HA 0.304 4.710 4.350 0.093 0.000 0.296 7 T C 0.464 175.240 174.700 0.127 0.000 0.934 7 T CA 0.085 62.251 62.100 0.110 0.000 1.091 7 T CB 1.244 70.162 68.868 0.083 0.000 0.896 7 T HN 0.580 nan 8.240 nan 0.000 0.515 8 A N 3.430 126.362 122.820 0.186 0.000 2.287 8 A HA 0.524 4.900 4.320 0.093 0.000 0.214 8 A C 0.043 177.797 177.584 0.283 0.000 1.228 8 A CA -0.111 52.043 52.037 0.195 0.000 0.939 8 A CB 0.416 19.526 19.000 0.183 0.000 0.992 8 A HN 0.664 nan 8.150 nan 0.000 0.502 9 F N -0.607 119.429 119.950 0.143 0.000 2.581 9 F HA 0.667 5.244 4.527 0.084 0.000 0.311 9 F C -1.184 174.745 175.800 0.215 0.000 1.113 9 F CA -1.019 57.072 58.000 0.151 0.000 0.935 9 F CB 1.817 40.914 39.000 0.161 0.000 1.232 9 F HN 0.032 nan 8.300 nan 0.000 0.445 10 L N 5.240 126.363 121.223 -0.166 0.000 2.401 10 L HA 0.603 4.999 4.340 0.093 0.000 0.266 10 L C -1.794 175.024 176.870 -0.087 0.000 0.991 10 L CA -0.594 54.247 54.840 0.001 0.000 0.818 10 L CB 1.812 43.862 42.059 -0.015 0.000 1.321 10 L HN 0.688 nan 8.230 nan 0.000 0.413 11 N N 1.746 120.545 118.700 0.165 0.000 2.399 11 N HA 0.448 5.244 4.740 0.093 0.000 0.284 11 N C -1.766 173.860 175.510 0.194 0.000 1.025 11 N CA -0.351 52.797 53.050 0.165 0.000 0.885 11 N CB 2.023 40.702 38.487 0.319 0.000 1.339 11 N HN 0.511 nan 8.380 nan 0.000 0.487 12 S N 3.395 119.136 115.700 0.068 0.000 2.448 12 S HA 0.524 5.050 4.470 0.093 0.000 0.320 12 S C -0.236 174.246 174.600 -0.197 0.000 1.071 12 S CA -0.706 57.441 58.200 -0.088 0.000 1.113 12 S CB 0.272 63.432 63.200 -0.066 0.000 0.972 12 S HN 0.415 nan 8.310 nan 0.000 0.465 13 L N 3.333 124.392 121.223 -0.274 0.000 2.334 13 L HA 0.724 5.120 4.340 0.093 0.000 0.272 13 L C -0.899 175.629 176.870 -0.570 0.000 1.020 13 L CA -0.668 54.061 54.840 -0.185 0.000 0.812 13 L CB 1.006 43.126 42.059 0.102 0.000 1.264 13 L HN 0.515 nan 8.230 nan 0.000 0.439 17 F N 0.009 120.014 119.950 0.092 0.000 2.577 17 F HA 0.264 4.858 4.527 0.111 0.000 0.318 17 F C 1.978 177.848 175.800 0.117 0.000 1.065 17 F CA -0.724 57.324 58.000 0.081 0.000 0.929 17 F CB 1.762 40.793 39.000 0.051 0.000 1.237 17 F HN 0.288 nan 8.300 nan 0.000 0.468 18 T N -2.643 112.055 114.554 0.240 0.000 2.915 18 T HA 0.068 4.474 4.350 0.093 0.000 0.269 18 T C 0.542 175.270 174.700 0.046 0.000 1.071 18 T CA 1.125 63.319 62.100 0.156 0.000 1.132 18 T CB -0.307 68.624 68.868 0.105 0.000 0.878 18 T HN 0.587 nan 8.240 nan 0.000 0.479 19 S N -1.016 114.626 115.700 -0.098 0.000 2.656 19 S HA 0.504 5.029 4.470 0.093 0.000 0.273 19 S C 0.245 174.569 174.600 -0.461 0.000 1.168 19 S CA -0.948 56.948 58.200 -0.506 0.000 0.817 19 S CB 1.728 64.789 63.200 -0.232 0.000 1.146 19 S HN -0.048 nan 8.310 nan 0.000 0.475 20 E N 0.979 120.876 120.200 -0.505 0.000 2.152 20 E HA -0.063 4.343 4.350 0.093 0.000 0.192 20 E C 1.191 177.677 176.600 -0.192 0.000 0.983 20 E CA 0.914 57.178 56.400 -0.227 0.000 0.818 20 E CB -0.462 29.174 29.700 -0.108 0.000 0.758 20 E HN 0.575 nan 8.360 nan 0.000 0.467 21 N N 1.222 119.822 118.700 -0.166 0.000 2.166 21 N HA -0.132 4.664 4.740 0.093 0.000 0.186 21 N C 1.620 177.032 175.510 -0.163 0.000 1.019 21 N CA 0.857 53.827 53.050 -0.133 0.000 0.856 21 N CB -0.124 38.312 38.487 -0.084 0.000 0.993 21 N HN 0.321 nan 8.380 nan 0.000 0.426 22 E N 0.277 120.398 120.200 -0.132 0.000 2.152 22 E HA -0.076 4.330 4.350 0.093 0.000 0.192 22 E C 1.963 178.340 176.600 -0.373 0.000 0.983 22 E CA 0.189 56.526 56.400 -0.104 0.000 0.818 22 E CB -0.010 29.792 29.700 0.171 0.000 0.758 22 E HN 0.301 nan 8.360 nan 0.000 0.467 23 L N 1.267 122.152 121.223 -0.565 0.000 2.027 23 L HA -0.163 4.233 4.340 0.093 0.000 0.206 23 L C 2.203 178.732 176.870 -0.568 0.000 1.074 23 L CA 1.359 55.552 54.840 -1.079 0.000 0.745 23 L CB 0.009 41.657 42.059 -0.685 0.000 0.898 23 L HN -0.020 nan 8.230 nan 0.000 0.433 24 E N 0.021 120.015 120.200 -0.343 0.000 2.106 24 E HA -0.228 4.178 4.350 0.093 0.000 0.192 24 E C 2.119 178.562 176.600 -0.263 0.000 0.984 24 E CA 1.156 57.413 56.400 -0.238 0.000 0.806 24 E CB -0.402 29.199 29.700 -0.165 0.000 0.750 24 E HN 0.393 nan 8.360 nan 0.000 0.458 25 L N 0.552 121.572 121.223 -0.338 0.000 2.046 25 L HA -0.130 4.266 4.340 0.093 0.000 0.208 25 L C 2.230 178.762 176.870 -0.564 0.000 1.077 25 L CA 1.402 55.986 54.840 -0.428 0.000 0.747 25 L CB -0.814 40.934 42.059 -0.518 0.000 0.896 25 L HN 0.033 nan 8.230 nan 0.000 0.432 26 F N -0.338 119.141 119.950 -0.785 0.000 2.095 26 F HA -0.263 4.326 4.527 0.103 0.000 0.298 26 F C 2.128 177.797 175.800 -0.218 0.000 1.104 26 F CA 1.923 59.633 58.000 -0.483 0.000 1.232 26 F CB -0.376 38.498 39.000 -0.210 0.000 0.987 26 F HN 0.061 nan 8.300 nan 0.000 0.475 27 L N 0.108 121.200 121.223 -0.218 0.000 2.042 27 L HA -0.265 4.131 4.340 0.093 0.000 0.210 27 L C 2.492 179.218 176.870 -0.239 0.000 1.076 27 L CA 1.842 56.557 54.840 -0.209 0.000 0.749 27 L CB -0.680 41.315 42.059 -0.106 0.000 0.893 27 L HN 0.129 nan 8.230 nan 0.000 0.432 28 K N -0.564 119.710 120.400 -0.211 0.000 2.025 28 K HA -0.093 4.282 4.320 0.093 0.000 0.207 28 K C 2.246 178.754 176.600 -0.152 0.000 1.049 28 K CA 1.552 57.748 56.287 -0.152 0.000 0.933 28 K CB -0.156 32.269 32.500 -0.126 0.000 0.714 28 K HN 0.137 nan 8.250 nan 0.000 0.438 29 S N 1.480 117.062 115.700 -0.197 0.000 2.382 29 S HA -0.141 4.385 4.470 0.093 0.000 0.228 29 S C 1.849 176.348 174.600 -0.168 0.000 1.027 29 S CA 1.008 59.134 58.200 -0.124 0.000 0.991 29 S CB -0.212 62.979 63.200 -0.015 0.000 0.823 29 S HN 0.168 nan 8.310 nan 0.000 0.469 30 L N 2.094 123.117 121.223 -0.334 0.000 2.027 30 L HA -0.055 4.341 4.340 0.093 0.000 0.206 30 L C 1.914 178.746 176.870 -0.062 0.000 1.074 30 L CA 1.807 56.475 54.840 -0.287 0.000 0.745 30 L CB -0.662 41.093 42.059 -0.507 0.000 0.898 30 L HN 0.091 nan 8.230 nan 0.000 0.433 31 D N -0.485 119.867 120.400 -0.080 0.000 2.144 31 D HA -0.209 4.487 4.640 0.093 0.000 0.199 31 D C 2.034 178.373 176.300 0.065 0.000 0.984 31 D CA 1.188 55.195 54.000 0.011 0.000 0.834 31 D CB 0.087 40.870 40.800 -0.027 0.000 0.955 31 D HN 0.499 nan 8.370 nan 0.000 0.465 32 E N -0.615 119.599 120.200 0.024 0.000 2.110 32 E HA -0.131 4.275 4.350 0.093 0.000 0.193 32 E C 2.038 178.690 176.600 0.086 0.000 0.988 32 E CA 1.363 57.789 56.400 0.044 0.000 0.804 32 E CB 0.201 29.912 29.700 0.018 0.000 0.745 32 E HN 0.374 nan 8.360 nan 0.000 0.458 33 V N -2.775 117.204 119.914 0.108 0.000 3.660 33 V HA 0.130 4.306 4.120 0.093 0.000 0.276 33 V C 0.442 176.724 176.094 0.313 0.000 1.317 33 V CA -0.422 61.984 62.300 0.176 0.000 1.097 33 V CB -0.027 31.870 31.823 0.123 0.000 0.863 33 V HN 0.205 nan 8.190 nan 0.000 0.438 34 W N 4.122 125.483 121.300 0.102 0.000 2.360 34 W HA 0.594 5.296 4.660 0.071 0.000 0.344 34 W C 0.372 176.912 176.519 0.036 0.000 1.025 34 W CA -0.216 57.190 57.345 0.100 0.000 1.480 34 W CB 1.176 30.654 29.460 0.030 0.000 1.350 34 W HN 0.469 nan 8.180 nan 0.000 0.382 35 S N 1.312 117.061 115.700 0.083 0.000 2.645 35 S HA 0.020 4.546 4.470 0.093 0.000 0.266 35 S C 0.895 175.596 174.600 0.168 0.000 1.258 35 S CA -0.163 58.103 58.200 0.110 0.000 0.990 35 S CB 2.008 65.222 63.200 0.023 0.000 0.967 35 S HN 0.423 nan 8.310 nan 0.000 0.556 36 E N 0.148 120.476 120.200 0.213 0.000 2.208 36 E HA -0.137 4.269 4.350 0.093 0.000 0.193 36 E C 1.444 178.158 176.600 0.189 0.000 0.988 36 E CA 1.442 58.013 56.400 0.284 0.000 0.828 36 E CB -0.861 28.964 29.700 0.208 0.000 0.763 36 E HN 0.847 nan 8.360 nan 0.000 0.478 37 D N -0.292 120.159 120.400 0.085 0.000 2.123 37 D HA -0.149 4.547 4.640 0.093 0.000 0.196 37 D C 1.971 178.263 176.300 -0.013 0.000 0.992 37 D CA 1.358 55.375 54.000 0.029 0.000 0.833 37 D CB -0.398 40.395 40.800 -0.010 0.000 0.954 37 D HN 0.368 nan 8.370 nan 0.000 0.455 38 L N -0.438 120.722 121.223 -0.105 0.000 1.994 38 L HA -0.156 4.240 4.340 0.093 0.000 0.208 38 L C 1.938 178.762 176.870 -0.077 0.000 1.071 38 L CA 1.677 56.368 54.840 -0.248 0.000 0.745 38 L CB -1.169 40.519 42.059 -0.619 0.000 0.892 38 L HN 0.093 nan 8.230 nan 0.000 0.431 39 Y N -0.282 120.067 120.300 0.082 0.000 2.114 39 Y HA -0.297 4.308 4.550 0.093 0.000 0.282 39 Y C 3.165 179.135 175.900 0.116 0.000 1.165 39 Y CA 1.827 60.049 58.100 0.204 0.000 1.148 39 Y CB -1.239 37.388 38.460 0.278 0.000 0.972 39 Y HN 0.391 nan 8.280 nan 0.000 0.504 40 S N -0.222 115.622 115.700 0.239 0.000 2.370 40 S HA -0.216 4.310 4.470 0.093 0.000 0.226 40 S C 2.175 176.830 174.600 0.091 0.000 1.033 40 S CA 1.566 59.849 58.200 0.138 0.000 1.011 40 S CB -0.120 63.137 63.200 0.095 0.000 0.852 40 S HN 0.459 nan 8.310 nan 0.000 0.457 41 R N 0.043 120.572 120.500 0.049 0.000 2.093 41 R HA 0.180 4.576 4.340 0.093 0.000 0.224 41 R C 2.399 178.719 176.300 0.033 0.000 1.101 41 R CA 1.155 57.263 56.100 0.012 0.000 0.979 41 R CB -0.385 29.888 30.300 -0.045 0.000 0.877 41 R HN 0.396 nan 8.270 nan 0.000 0.441 42 L N -0.020 121.240 121.223 0.062 0.000 2.046 42 L HA -0.188 4.208 4.340 0.093 0.000 0.208 42 L C 2.609 179.583 176.870 0.173 0.000 1.077 42 L CA 1.203 56.114 54.840 0.120 0.000 0.747 42 L CB -0.493 41.684 42.059 0.195 0.000 0.896 42 L HN 0.205 nan 8.230 nan 0.000 0.432 43 S N -0.218 115.593 115.700 0.186 0.000 2.368 43 S HA -0.185 4.340 4.470 0.093 0.000 0.225 43 S C 2.082 176.750 174.600 0.114 0.000 1.030 43 S CA 1.277 59.574 58.200 0.161 0.000 0.999 43 S CB -0.117 63.171 63.200 0.147 0.000 0.844 43 S HN 0.445 nan 8.310 nan 0.000 0.459 44 A N 0.448 123.320 122.820 0.086 0.000 2.067 44 A HA 0.335 4.711 4.320 0.093 0.000 0.219 44 A C 2.138 179.753 177.584 0.051 0.000 1.158 44 A CA 1.504 53.575 52.037 0.057 0.000 0.661 44 A CB -0.758 18.265 19.000 0.037 0.000 0.801 44 A HN 0.705 nan 8.150 nan 0.000 0.452 45 A N -2.300 120.556 122.820 0.061 0.000 2.195 45 A HA 0.455 4.831 4.320 0.093 0.000 0.210 45 A C 1.568 179.201 177.584 0.083 0.000 1.165 45 A CA 1.273 53.337 52.037 0.046 0.000 0.806 45 A CB -0.240 18.773 19.000 0.021 0.000 0.847 45 A HN 1.589 nan 8.150 nan 0.000 0.482 46 G N -1.787 107.096 108.800 0.139 0.000 2.370 46 G HA2 -0.033 3.983 3.960 0.093 0.000 0.174 46 G HA3 -0.033 3.983 3.960 0.093 0.000 0.174 46 G C -0.099 174.984 174.900 0.306 0.000 1.002 46 G CA -0.074 45.145 45.100 0.198 0.000 0.730 46 G HN 0.599 nan 8.290 nan 0.000 0.497 47 L N 2.076 123.483 121.223 0.307 0.000 2.418 47 L HA 0.645 5.041 4.340 0.093 0.000 0.274 47 L C 1.283 178.239 176.870 0.144 0.000 1.135 47 L CA 0.114 55.102 54.840 0.246 0.000 0.870 47 L CB 0.437 42.677 42.059 0.301 0.000 1.154 47 L HN 0.182 nan 8.230 nan 0.000 0.462 48 I N 3.465 124.078 120.570 0.072 0.000 3.039 48 I HA 0.212 4.438 4.170 0.093 0.000 0.270 48 I C 0.844 176.973 176.117 0.021 0.000 1.150 48 I CA 0.043 61.374 61.300 0.052 0.000 1.448 48 I CB 0.115 38.147 38.000 0.052 0.000 1.197 48 I HN 0.578 nan 8.210 nan 0.000 0.450 49 R N 0.311 120.812 120.500 0.001 0.000 2.668 49 R HA 0.333 4.729 4.340 0.093 0.000 0.272 49 R C -1.492 174.815 176.300 0.011 0.000 1.019 49 R CA -0.522 55.567 56.100 -0.018 0.000 0.894 49 R CB 1.816 32.090 30.300 -0.043 0.000 1.228 49 R HN 0.094 nan 8.270 nan 0.000 0.460 50 H N 3.615 122.591 119.070 -0.157 0.000 2.924 50 H HA 0.431 5.037 4.556 0.084 0.000 0.333 50 H C -1.664 173.486 175.328 -0.297 0.000 0.979 50 H CA -0.626 55.246 56.048 -0.294 0.000 1.326 50 H CB 1.638 31.323 29.762 -0.129 0.000 1.600 50 H HN 0.263 nan 8.280 nan 0.000 0.520 51 V N 6.927 126.534 119.914 -0.513 0.000 2.604 51 V HA 0.426 4.602 4.120 0.093 0.000 0.305 51 V C 0.103 175.876 176.094 -0.535 0.000 1.043 51 V CA -0.739 61.287 62.300 -0.456 0.000 0.888 51 V CB 1.949 33.626 31.823 -0.243 0.000 0.995 51 V HN 0.596 nan 8.190 nan 0.000 0.429 52 I N 2.963 123.264 120.570 -0.448 0.000 2.465 52 I HA 0.650 4.876 4.170 0.093 0.000 0.291 52 I C -0.171 175.846 176.117 -0.168 0.000 1.014 52 I CA -0.185 60.932 61.300 -0.305 0.000 1.093 52 I CB 2.084 39.906 38.000 -0.298 0.000 1.267 52 I HN 0.693 nan 8.210 nan 0.000 0.431 53 S N 5.644 121.288 115.700 -0.094 0.000 2.548 53 S HA 0.544 5.070 4.470 0.093 0.000 0.286 53 S C -0.992 173.612 174.600 0.005 0.000 1.098 53 S CA -0.815 57.359 58.200 -0.044 0.000 0.930 53 S CB 1.743 64.924 63.200 -0.030 0.000 1.070 53 S HN 0.523 nan 8.310 nan 0.000 0.480 54 K N 2.387 122.792 120.400 0.008 0.000 2.156 54 K HA 0.487 4.863 4.320 0.093 0.000 0.271 54 K C -0.842 175.784 176.600 0.043 0.000 0.995 54 K CA -0.707 55.599 56.287 0.031 0.000 0.890 54 K CB 1.596 34.103 32.500 0.011 0.000 1.073 54 K HN 0.484 nan 8.250 nan 0.000 0.454 55 V N 2.479 122.434 119.914 0.068 0.000 2.555 55 V HA -0.009 4.167 4.120 0.093 0.000 0.286 55 V C 1.069 177.182 176.094 0.031 0.000 1.044 55 V CA 0.287 62.621 62.300 0.056 0.000 1.026 55 V CB 0.663 32.528 31.823 0.069 0.000 0.981 55 V HN 1.004 nan 8.190 nan 0.000 0.480 56 W N 3.024 124.335 121.300 0.017 0.000 3.400 56 W HA 0.426 5.142 4.660 0.093 0.000 0.347 56 W C 0.725 177.243 176.519 -0.003 0.000 1.218 56 W CA -0.084 57.266 57.345 0.007 0.000 1.837 56 W CB -1.631 27.831 29.460 0.004 0.000 1.067 56 W HN 0.931 nan 8.180 nan 0.000 0.701 60 Q N 0.839 120.470 119.800 -0.280 0.000 2.306 60 Q HA 0.477 4.873 4.340 0.093 0.000 0.241 60 Q C -0.214 175.587 176.000 -0.332 0.000 0.948 60 Q CA -0.742 54.869 55.803 -0.321 0.000 0.886 60 Q CB 0.887 29.556 28.738 -0.114 0.000 1.227 60 Q HN 0.669 nan 8.270 nan 0.000 0.457 61 H N 1.947 121.080 119.070 0.104 0.000 2.360 61 H HA 0.314 4.923 4.556 0.089 0.000 0.233 61 H C -0.688 174.804 175.328 0.273 0.000 1.473 61 H CA -0.172 55.969 56.048 0.154 0.000 1.352 61 H CB 0.124 29.986 29.762 0.167 0.000 1.493 61 H HN 0.401 nan 8.280 nan 0.000 0.533 62 R N 1.855 122.515 120.500 0.268 0.000 2.740 62 R HA 0.482 4.878 4.340 0.093 0.000 0.282 62 R C -1.182 175.278 176.300 0.267 0.000 0.969 62 R CA -0.686 55.583 56.100 0.282 0.000 0.918 62 R CB 1.399 31.806 30.300 0.178 0.000 1.175 62 R HN 0.138 nan 8.270 nan 0.000 0.464 63 I N 2.274 123.036 120.570 0.319 0.000 2.433 63 I HA 0.321 4.547 4.170 0.093 0.000 0.292 63 I C -0.077 176.154 176.117 0.190 0.000 1.001 63 I CA -0.423 61.020 61.300 0.239 0.000 1.119 63 I CB 1.899 40.080 38.000 0.303 0.000 1.289 63 I HN 0.660 nan 8.210 nan 0.000 0.438 67 F N 2.220 122.213 119.950 0.072 0.000 2.458 67 F HA 0.648 5.207 4.527 0.053 0.000 0.336 67 F C 0.561 176.235 175.800 -0.210 0.000 1.114 67 F CA -0.388 57.578 58.000 -0.056 0.000 0.987 67 F CB 1.959 40.954 39.000 -0.008 0.000 1.130 67 F HN 0.425 nan 8.300 nan 0.000 0.458 68 E N 3.059 123.162 120.200 -0.162 0.000 2.187 68 E HA 0.435 4.841 4.350 0.093 0.000 0.268 68 E C -1.547 174.920 176.600 -0.221 0.000 0.896 68 E CA -0.777 55.563 56.400 -0.100 0.000 0.766 68 E CB 1.939 31.631 29.700 -0.014 0.000 1.142 68 E HN 0.473 nan 8.360 nan 0.000 0.408 69 Y N 0.538 121.000 120.300 0.270 0.000 2.570 69 Y HA 0.105 4.702 4.550 0.078 0.000 0.345 69 Y C 1.011 177.030 175.900 0.198 0.000 1.014 69 Y CA -0.990 57.260 58.100 0.249 0.000 1.063 69 Y CB 1.092 39.735 38.460 0.306 0.000 1.272 69 Y HN 0.537 nan 8.280 nan 0.000 0.477 70 D N -0.918 119.672 120.400 0.317 0.000 2.347 70 D HA 0.039 4.735 4.640 0.093 0.000 0.215 70 D C -0.021 176.388 176.300 0.181 0.000 0.976 70 D CA 0.965 55.085 54.000 0.200 0.000 0.884 70 D CB 0.124 41.008 40.800 0.141 0.000 0.915 70 D HN 0.396 nan 8.370 nan 0.000 0.526 71 S N -2.587 113.233 115.700 0.199 0.000 2.643 71 S HA 0.220 4.746 4.470 0.093 0.000 0.266 71 S C 0.308 174.862 174.600 -0.077 0.000 1.130 71 S CA -0.765 57.495 58.200 0.099 0.000 0.817 71 S CB 1.505 64.727 63.200 0.037 0.000 1.107 71 S HN -0.054 nan 8.310 nan 0.000 0.471 72 K N 0.618 120.855 120.400 -0.273 0.000 2.097 72 K HA -0.120 4.256 4.320 0.093 0.000 0.206 72 K C 1.904 178.274 176.600 -0.384 0.000 1.049 72 K CA 1.772 57.633 56.287 -0.710 0.000 0.933 72 K CB -0.359 31.843 32.500 -0.498 0.000 0.717 72 K HN 0.706 nan 8.250 nan 0.000 0.442 73 E N -0.465 119.614 120.200 -0.202 0.000 2.058 73 E HA -0.181 4.225 4.350 0.093 0.000 0.194 73 E C 1.887 178.392 176.600 -0.158 0.000 0.997 73 E CA 1.463 57.776 56.400 -0.145 0.000 0.801 73 E CB -0.260 29.392 29.700 -0.080 0.000 0.746 73 E HN 0.502 nan 8.360 nan 0.000 0.450 74 G N 0.074 108.808 108.800 -0.110 0.000 2.418 74 G HA2 -0.324 3.692 3.960 0.093 0.000 0.217 74 G HA3 -0.324 3.692 3.960 0.093 0.000 0.217 74 G C 1.385 176.116 174.900 -0.282 0.000 1.158 74 G CA 1.031 46.095 45.100 -0.060 0.000 0.771 74 G HN 0.452 nan 8.290 nan 0.000 0.545 75 Y N 1.229 121.111 120.300 -0.697 0.000 2.097 75 Y HA -0.184 4.408 4.550 0.070 0.000 0.282 75 Y C 2.977 178.514 175.900 -0.604 0.000 1.152 75 Y CA 2.381 59.769 58.100 -1.187 0.000 1.136 75 Y CB -0.451 37.411 38.460 -0.997 0.000 0.975 75 Y HN 0.306 nan 8.280 nan 0.000 0.498 76 Q N -0.087 119.348 119.800 -0.608 0.000 2.061 76 Q HA -0.242 4.154 4.340 0.093 0.000 0.204 76 Q C 2.270 178.025 176.000 -0.408 0.000 0.984 76 Q CA 1.969 57.460 55.803 -0.521 0.000 0.846 76 Q CB -0.249 28.337 28.738 -0.252 0.000 0.902 76 Q HN 0.249 nan 8.270 nan 0.000 0.421 77 K N 0.482 120.707 120.400 -0.291 0.000 2.097 77 K HA -0.103 4.273 4.320 0.093 0.000 0.206 77 K C 1.853 178.327 176.600 -0.210 0.000 1.049 77 K CA 1.352 57.520 56.287 -0.200 0.000 0.933 77 K CB -0.469 31.955 32.500 -0.126 0.000 0.717 77 K HN 0.204 nan 8.250 nan 0.000 0.442 78 C N 0.847 119.999 119.300 -0.246 0.000 2.435 78 C HA -0.009 4.507 4.460 0.093 0.000 0.279 78 C C 2.426 177.262 174.990 -0.257 0.000 1.321 78 C CA 0.320 59.234 59.018 -0.173 0.000 1.752 78 C CB -0.585 27.158 27.740 0.005 0.000 1.959 78 C HN 0.527 nan 8.230 nan 0.000 0.500 79 Q N 1.059 120.600 119.800 -0.431 0.000 2.084 79 Q HA -0.148 4.247 4.340 0.093 0.000 0.202 79 Q C 1.902 177.754 176.000 -0.247 0.000 0.978 79 Q CA 1.484 57.057 55.803 -0.383 0.000 0.844 79 Q CB -0.549 27.868 28.738 -0.535 0.000 0.898 79 Q HN 0.707 nan 8.270 nan 0.000 0.426 80 E N 0.155 120.214 120.200 -0.235 0.000 2.110 80 E HA -0.123 4.283 4.350 0.093 0.000 0.193 80 E C 2.105 178.604 176.600 -0.169 0.000 0.988 80 E CA 0.708 57.004 56.400 -0.173 0.000 0.804 80 E CB -0.132 29.476 29.700 -0.153 0.000 0.745 80 E HN 0.313 nan 8.360 nan 0.000 0.458 81 I N 0.868 121.328 120.570 -0.183 0.000 2.179 81 I HA -0.276 3.950 4.170 0.093 0.000 0.242 81 I C 2.350 178.303 176.117 -0.274 0.000 1.088 81 I CA 1.076 62.253 61.300 -0.205 0.000 1.357 81 I CB -0.175 37.716 38.000 -0.181 0.000 1.051 81 I HN 0.096 nan 8.210 nan 0.000 0.409 82 I N 0.631 121.047 120.570 -0.257 0.000 2.226 82 I HA -0.332 3.894 4.170 0.093 0.000 0.245 82 I C 2.203 178.203 176.117 -0.194 0.000 1.100 82 I CA 1.677 62.816 61.300 -0.269 0.000 1.374 82 I CB -0.384 37.547 38.000 -0.115 0.000 1.057 82 I HN 0.280 nan 8.210 nan 0.000 0.413 83 D N 0.924 121.246 120.400 -0.129 0.000 2.117 83 D HA -0.193 4.503 4.640 0.093 0.000 0.197 83 D C 2.068 178.303 176.300 -0.108 0.000 0.987 83 D CA 1.325 55.280 54.000 -0.074 0.000 0.829 83 D CB 0.140 40.896 40.800 -0.074 0.000 0.961 83 D HN -0.010 nan 8.370 nan 0.000 0.460 84 K N 0.148 120.450 120.400 -0.162 0.000 2.366 84 K HA -0.060 4.316 4.320 0.093 0.000 0.198 84 K C 1.848 178.296 176.600 -0.253 0.000 1.044 84 K CA 0.433 56.620 56.287 -0.167 0.000 0.973 84 K CB 0.012 32.419 32.500 -0.154 0.000 0.767 84 K HN 0.240 nan 8.250 nan 0.000 0.475 85 E N -0.028 119.910 120.200 -0.436 0.000 2.072 85 E HA -0.039 4.367 4.350 0.093 0.000 0.190 85 E C -0.382 175.788 176.600 -0.718 0.000 0.982 85 E CA 0.904 56.855 56.400 -0.750 0.000 0.803 85 E CB 0.161 29.057 29.700 -1.340 0.000 0.755 85 E HN 0.026 nan 8.360 nan 0.000 0.453 86 F N -0.485 119.413 119.950 -0.086 0.000 2.508 86 F HA 0.599 5.181 4.527 0.091 0.000 0.325 86 F C 0.934 176.715 175.800 -0.031 0.000 1.090 86 F CA -0.974 56.997 58.000 -0.048 0.000 0.945 86 F CB 1.450 40.437 39.000 -0.022 0.000 1.156 86 F HN -0.095 nan 8.300 nan 0.000 0.463 87 G N 1.664 110.564 108.800 0.166 0.000 2.599 87 G HA2 0.335 4.351 3.960 0.093 0.000 0.264 87 G HA3 0.335 4.351 3.960 0.093 0.000 0.264 87 G C 0.958 175.906 174.900 0.079 0.000 1.200 87 G CA -0.534 44.616 45.100 0.083 0.000 0.896 87 G HN 0.778 nan 8.290 nan 0.000 0.536 88 I N -0.144 120.452 120.570 0.045 0.000 2.361 88 I HA -0.177 4.049 4.170 0.093 0.000 0.251 88 I C 2.903 179.034 176.117 0.025 0.000 1.133 88 I CA 1.260 62.580 61.300 0.033 0.000 1.413 88 I CB -0.101 37.910 38.000 0.017 0.000 1.073 88 I HN 0.479 nan 8.210 nan 0.000 0.424 89 T N 1.013 115.581 114.554 0.022 0.000 2.777 89 T HA -0.154 4.252 4.350 0.093 0.000 0.266 89 T C 1.807 176.512 174.700 0.008 0.000 1.040 89 T CA 1.146 63.253 62.100 0.011 0.000 1.141 89 T CB -0.210 68.665 68.868 0.011 0.000 0.868 89 T HN 0.171 nan 8.240 nan 0.000 0.444 90 L N 1.148 122.389 121.223 0.029 0.000 2.072 90 L HA 0.104 4.500 4.340 0.093 0.000 0.205 90 L C 2.158 179.031 176.870 0.005 0.000 1.079 90 L CA 1.762 56.614 54.840 0.021 0.000 0.752 90 L CB -0.581 41.510 42.059 0.054 0.000 0.906 90 L HN 0.047 nan 8.230 nan 0.000 0.436 91 K N -0.455 119.966 120.400 0.036 0.000 2.044 91 K HA -0.192 4.184 4.320 0.093 0.000 0.210 91 K C 2.005 178.615 176.600 0.015 0.000 1.049 91 K CA 1.783 58.096 56.287 0.043 0.000 0.927 91 K CB -0.192 32.349 32.500 0.069 0.000 0.713 91 K HN 0.311 nan 8.250 nan 0.000 0.443 92 E N 0.853 121.050 120.200 -0.005 0.000 2.051 92 E HA -0.214 4.192 4.350 0.093 0.000 0.192 92 E C 1.931 178.476 176.600 -0.093 0.000 0.991 92 E CA 1.107 57.485 56.400 -0.036 0.000 0.799 92 E CB -0.125 29.555 29.700 -0.032 0.000 0.748 92 E HN 0.293 nan 8.360 nan 0.000 0.449 93 K N 0.938 121.275 120.400 -0.106 0.000 2.020 93 K HA -0.155 4.221 4.320 0.093 0.000 0.212 93 K C 2.343 178.713 176.600 -0.384 0.000 1.050 93 K CA 1.235 57.389 56.287 -0.221 0.000 0.929 93 K CB -0.199 32.231 32.500 -0.116 0.000 0.714 93 K HN 0.047 nan 8.250 nan 0.000 0.443 94 L N 0.754 121.923 121.223 -0.089 0.000 2.027 94 L HA -0.174 4.221 4.340 0.093 0.000 0.206 94 L C 3.043 180.032 176.870 0.198 0.000 1.074 94 L CA 1.886 56.846 54.840 0.199 0.000 0.745 94 L CB -0.841 41.393 42.059 0.292 0.000 0.898 94 L HN 0.317 nan 8.230 nan 0.000 0.433 95 K N 0.782 121.222 120.400 0.067 0.000 2.152 95 K HA -0.237 4.139 4.320 0.093 0.000 0.206 95 K C 2.070 178.649 176.600 -0.034 0.000 1.048 95 K CA 1.902 58.206 56.287 0.028 0.000 0.933 95 K CB -0.735 31.766 32.500 0.003 0.000 0.721 95 K HN 0.314 nan 8.250 nan 0.000 0.447 96 K N -1.057 119.263 120.400 -0.132 0.000 2.209 96 K HA -0.073 4.303 4.320 0.093 0.000 0.204 96 K C 1.740 178.299 176.600 -0.070 0.000 1.048 96 K CA 1.417 57.614 56.287 -0.150 0.000 0.940 96 K CB -0.297 32.063 32.500 -0.233 0.000 0.729 96 K HN 0.388 nan 8.250 nan 0.000 0.451 97 F N 0.684 120.715 119.950 0.136 0.000 2.234 97 F HA -0.057 4.516 4.527 0.076 0.000 0.299 97 F C 0.972 176.848 175.800 0.127 0.000 1.087 97 F CA 0.330 58.461 58.000 0.218 0.000 1.340 97 F CB -0.347 38.908 39.000 0.424 0.000 1.031 97 F HN -0.271 nan 8.300 nan 0.000 0.500 98 V N -0.334 119.619 119.914 0.065 0.000 2.465 98 V HA -0.005 4.171 4.120 0.093 0.000 0.279 98 V C 1.074 177.048 176.094 -0.201 0.000 1.045 98 V CA -0.465 61.632 62.300 -0.339 0.000 0.938 98 V CB 0.925 32.481 31.823 -0.445 0.000 0.986 98 V HN 0.154 nan 8.190 nan 0.000 0.467 99 F N 1.622 121.436 119.950 -0.226 0.000 2.163 99 F HA 0.236 4.819 4.527 0.093 0.000 0.297 99 F C 1.325 177.050 175.800 -0.125 0.000 1.094 99 F CA 0.627 58.561 58.000 -0.109 0.000 1.290 99 F CB -0.481 38.489 39.000 -0.051 0.000 1.017 99 F HN 0.771 nan 8.300 nan 0.000 0.483 100 K N -0.404 119.881 120.400 -0.192 0.000 2.584 100 K HA 0.556 4.932 4.320 0.093 0.000 0.260 100 K C -1.066 175.326 176.600 -0.347 0.000 0.949 100 K CA -0.524 55.620 56.287 -0.239 0.000 0.888 100 K CB -0.095 nan 32.500 nan 0.000 1.330 100 K HN 0.208 nan 8.250 nan 0.000 0.432 101 I N 4.109 124.475 120.570 -0.339 0.000 2.342 101 I HA 0.392 4.618 4.170 0.093 0.000 0.291 101 I C -0.068 175.838 176.117 -0.353 0.000 1.010 101 I CA -1.039 60.115 61.300 -0.243 0.000 1.308 101 I CB 1.174 39.111 38.000 -0.106 0.000 1.400 101 I HN 0.629 nan 8.210 nan 0.000 0.488 102 H N 5.391 124.532 119.070 0.119 0.000 2.466 102 H HA 0.346 4.971 4.556 0.114 0.000 0.338 102 H C -0.750 174.701 175.328 0.204 0.000 1.091 102 H CA -0.578 55.567 56.048 0.161 0.000 1.207 102 H CB 1.975 31.846 29.762 0.182 0.000 1.466 102 H HN 0.496 nan 8.280 nan 0.000 0.493 103 N N 3.093 121.935 118.700 0.236 0.000 2.407 103 N HA 0.113 4.909 4.740 0.093 0.000 0.277 103 N C -1.179 174.431 175.510 0.166 0.000 0.995 103 N CA -0.428 52.729 53.050 0.178 0.000 0.903 103 N CB 1.053 39.616 38.487 0.127 0.000 1.218 103 N HN 0.581 nan 8.380 nan 0.000 0.487 104 N N 2.389 121.181 118.700 0.153 0.000 2.483 104 N HA 0.266 5.062 4.740 0.093 0.000 0.267 104 N C -0.903 174.617 175.510 0.017 0.000 0.998 104 N CA -0.314 52.799 53.050 0.105 0.000 0.918 104 N CB 2.146 40.737 38.487 0.173 0.000 1.215 104 N HN 0.505 nan 8.380 nan 0.000 0.500 105 R N 1.221 121.688 120.500 -0.056 0.000 2.621 105 R HA 0.793 5.189 4.340 0.093 0.000 0.292 105 R C -0.496 175.593 176.300 -0.352 0.000 0.969 105 R CA -0.611 55.362 56.100 -0.212 0.000 0.887 105 R CB 1.438 31.647 30.300 -0.152 0.000 1.180 105 R HN 0.653 nan 8.270 nan 0.000 0.450 106 G N 1.124 109.449 108.800 -0.792 0.000 2.320 106 G HA2 0.216 4.232 3.960 0.093 0.000 0.296 106 G HA3 0.216 4.232 3.960 0.093 0.000 0.296 106 G C -1.932 172.407 174.900 -0.935 0.000 1.306 106 G CA -0.437 44.217 45.100 -0.743 0.000 0.836 106 G HN 0.516 nan 8.290 nan 0.000 0.517 107 V N 0.221 119.918 119.914 -0.361 0.000 2.546 107 V HA 0.601 4.777 4.120 0.093 0.000 0.284 107 V C 0.348 176.399 176.094 -0.071 0.000 1.050 107 V CA -0.485 61.749 62.300 -0.110 0.000 0.981 107 V CB 1.242 33.106 31.823 0.070 0.000 0.990 107 V HN 0.741 nan 8.190 nan 0.000 0.474 108 V N 7.342 127.251 119.914 -0.009 0.000 2.555 108 V HA 0.121 4.297 4.120 0.093 0.000 0.286 108 V C 0.955 177.064 176.094 0.025 0.000 1.044 108 V CA 0.327 62.632 62.300 0.009 0.000 1.026 108 V CB 1.294 33.142 31.823 0.041 0.000 0.981 108 V HN 0.835 nan 8.190 nan 0.000 0.480 109 V N 2.734 122.659 119.914 0.018 0.000 3.263 109 V HA 0.233 4.409 4.120 0.093 0.000 0.248 109 V C 0.701 176.814 176.094 0.032 0.000 1.145 109 V CA 0.765 63.079 62.300 0.024 0.000 1.107 109 V CB 0.671 32.504 31.823 0.015 0.000 0.797 109 V HN 0.787 nan 8.190 nan 0.000 0.467 110 S N -0.486 115.237 115.700 0.037 0.000 2.543 110 S HA 0.534 5.060 4.470 0.093 0.000 0.274 110 S C -1.715 172.923 174.600 0.062 0.000 1.149 110 S CA -0.559 57.670 58.200 0.049 0.000 0.866 110 S CB 2.116 65.344 63.200 0.047 0.000 1.111 110 S HN 0.491 nan 8.310 nan 0.000 0.457 111 E N 2.713 122.960 120.200 0.077 0.000 2.290 111 E HA 0.536 4.942 4.350 0.093 0.000 0.274 111 E C -1.932 174.746 176.600 0.130 0.000 0.889 111 E CA -0.629 55.823 56.400 0.088 0.000 0.760 111 E CB 1.229 30.959 29.700 0.050 0.000 1.206 111 E HN 0.483 nan 8.360 nan 0.000 0.419 112 F N 6.090 126.043 119.950 0.006 0.000 2.467 112 F HA 0.621 5.203 4.527 0.092 0.000 0.336 112 F C -1.480 174.321 175.800 0.002 0.000 1.123 112 F CA -0.553 57.449 58.000 0.004 0.000 0.964 112 F CB 0.817 39.819 39.000 0.003 0.000 1.136 112 F HN 0.360 nan 8.300 nan 0.000 0.447 113 I N 6.628 126.661 120.570 -0.896 0.000 2.499 113 I HA 0.419 4.645 4.170 0.093 0.000 0.288 113 I C -0.447 175.064 176.117 -1.010 0.000 1.048 113 I CA -1.099 59.796 61.300 -0.675 0.000 1.062 113 I CB 2.129 39.949 38.000 -0.300 0.000 1.238 113 I HN 0.661 nan 8.210 nan 0.000 0.426 114 R N 3.976 124.075 120.500 -0.668 0.000 2.726 114 R HA 0.538 4.934 4.340 0.093 0.000 0.272 114 R C -0.473 175.711 176.300 -0.193 0.000 1.097 114 R CA -0.408 55.480 56.100 -0.354 0.000 1.198 114 R CB 0.552 30.875 30.300 0.039 0.000 1.114 114 R HN 0.542 nan 8.270 nan 0.000 0.550 115 S N 0.000 115.655 115.700 -0.075 0.000 2.498 115 S HA 0.000 4.526 4.470 0.093 0.000 0.327 115 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 115 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 115 S HN 0.000 nan 8.310 nan 0.000 0.517