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 3d0y_1_A DATA FIRST_RESID 1 DATA SEQUENCE SELEKAMVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DNDGDGECDF QEFMAFVAMV TTACHEFFE 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.610 174.600 0.017 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 E N 0.398 120.607 120.200 0.015 0.000 2.097 2 E HA -0.123 4.264 4.350 0.063 0.000 0.196 2 E C 1.792 178.403 176.600 0.019 0.000 1.000 2 E CA 1.684 58.095 56.400 0.017 0.000 0.804 2 E CB -0.534 29.174 29.700 0.013 0.000 0.740 2 E HN 0.585 nan 8.360 nan 0.000 0.454 3 L N 1.443 122.675 121.223 0.015 0.000 2.027 3 L HA -0.136 4.241 4.340 0.063 0.000 0.206 3 L C 1.958 178.843 176.870 0.024 0.000 1.074 3 L CA 1.826 56.675 54.840 0.015 0.000 0.745 3 L CB -0.442 41.622 42.059 0.008 0.000 0.898 3 L HN 0.031 nan 8.230 nan 0.000 0.433 4 E N -0.524 119.690 120.200 0.024 0.000 2.077 4 E HA -0.246 4.141 4.350 0.063 0.000 0.193 4 E C 2.131 178.755 176.600 0.039 0.000 0.989 4 E CA 1.473 57.891 56.400 0.030 0.000 0.800 4 E CB -0.099 29.617 29.700 0.026 0.000 0.746 4 E HN 0.478 nan 8.360 nan 0.000 0.452 5 K N 0.377 120.799 120.400 0.037 0.000 2.063 5 K HA -0.150 4.208 4.320 0.063 0.000 0.208 5 K C 2.227 178.860 176.600 0.055 0.000 1.048 5 K CA 1.162 57.475 56.287 0.044 0.000 0.928 5 K CB -0.176 32.346 32.500 0.037 0.000 0.713 5 K HN 0.069 nan 8.250 nan 0.000 0.442 6 A N 1.323 124.173 122.820 0.050 0.000 1.902 6 A HA -0.163 4.194 4.320 0.063 0.000 0.217 6 A C 2.152 179.779 177.584 0.072 0.000 1.181 6 A CA 1.498 53.569 52.037 0.057 0.000 0.623 6 A CB -0.446 18.578 19.000 0.041 0.000 0.818 6 A HN 0.185 nan 8.150 nan 0.000 0.443 7 M N -0.839 118.800 119.600 0.066 0.000 2.086 7 M HA -0.134 4.384 4.480 0.063 0.000 0.261 7 M C 2.103 178.470 176.300 0.112 0.000 1.067 7 M CA 1.425 56.776 55.300 0.085 0.000 1.116 7 M CB -0.452 32.189 32.600 0.068 0.000 1.348 7 M HN 0.241 nan 8.290 nan 0.000 0.407 8 V N 0.406 120.376 119.914 0.094 0.000 2.407 8 V HA -0.261 3.897 4.120 0.063 0.000 0.248 8 V C 2.609 178.779 176.094 0.127 0.000 1.055 8 V CA 1.989 64.349 62.300 0.101 0.000 1.049 8 V CB -1.174 30.696 31.823 0.079 0.000 0.662 8 V HN 0.532 nan 8.190 nan 0.000 0.455 9 A N -0.269 122.624 122.820 0.122 0.000 1.933 9 A HA -0.139 4.219 4.320 0.063 0.000 0.218 9 A C 2.192 179.895 177.584 0.198 0.000 1.175 9 A CA 1.645 53.767 52.037 0.141 0.000 0.628 9 A CB -0.474 18.596 19.000 0.116 0.000 0.814 9 A HN 0.522 nan 8.150 nan 0.000 0.444 10 L N -0.660 120.692 121.223 0.215 0.000 2.046 10 L HA -0.176 4.202 4.340 0.063 0.000 0.208 10 L C 2.448 179.569 176.870 0.419 0.000 1.077 10 L CA 1.276 56.313 54.840 0.328 0.000 0.747 10 L CB -0.585 41.622 42.059 0.246 0.000 0.896 10 L HN 0.369 nan 8.230 nan 0.000 0.432 11 I N -0.264 120.494 120.570 0.315 0.000 2.252 11 I HA -0.269 3.938 4.170 0.063 0.000 0.245 11 I C 2.109 178.310 176.117 0.139 0.000 1.102 11 I CA 1.100 62.527 61.300 0.212 0.000 1.385 11 I CB -0.415 37.626 38.000 0.069 0.000 1.064 11 I HN 0.236 nan 8.210 nan 0.000 0.414 12 D N 0.505 121.021 120.400 0.194 0.000 2.092 12 D HA -0.182 4.496 4.640 0.063 0.000 0.193 12 D C 2.240 178.669 176.300 0.215 0.000 0.994 12 D CA 1.195 55.318 54.000 0.206 0.000 0.828 12 D CB -0.472 40.428 40.800 0.167 0.000 0.963 12 D HN 0.140 nan 8.370 nan 0.000 0.450 13 V N 0.099 120.155 119.914 0.236 0.000 2.427 13 V HA -0.200 3.958 4.120 0.063 0.000 0.248 13 V C 2.040 178.253 176.094 0.199 0.000 1.051 13 V CA 1.290 63.749 62.300 0.265 0.000 1.048 13 V CB -0.462 31.542 31.823 0.302 0.000 0.666 13 V HN 0.096 nan 8.190 nan 0.000 0.456 14 F N 1.172 121.061 119.950 -0.102 0.000 2.069 14 F HA -0.251 4.310 4.527 0.057 0.000 0.298 14 F C 2.252 178.027 175.800 -0.043 0.000 1.113 14 F CA 2.584 60.367 58.000 -0.362 0.000 1.214 14 F CB -0.646 38.149 39.000 -0.342 0.000 0.978 14 F HN 0.376 nan 8.300 nan 0.000 0.474 15 H N -0.858 118.284 119.070 0.120 0.000 2.353 15 H HA -0.166 4.432 4.556 0.070 0.000 0.300 15 H C 2.232 177.504 175.328 -0.093 0.000 1.090 15 H CA 1.292 57.349 56.048 0.015 0.000 1.327 15 H CB -0.154 29.680 29.762 0.121 0.000 1.383 15 H HN 0.410 nan 8.280 nan 0.000 0.508 16 Q N -0.329 119.512 119.800 0.068 0.000 2.197 16 Q HA -0.205 4.172 4.340 0.063 0.000 0.207 16 Q C 1.209 176.982 176.000 -0.378 0.000 0.984 16 Q CA 1.697 57.418 55.803 -0.137 0.000 0.869 16 Q CB 0.050 28.707 28.738 -0.135 0.000 0.906 16 Q HN 0.614 nan 8.270 nan 0.000 0.426 17 Y N -1.039 119.171 120.300 -0.150 0.000 2.441 17 Y HA -0.033 4.551 4.550 0.056 0.000 0.288 17 Y C 2.693 178.441 175.900 -0.253 0.000 1.118 17 Y CA 0.806 58.795 58.100 -0.185 0.000 1.215 17 Y CB 0.071 38.418 38.460 -0.190 0.000 1.118 17 Y HN 0.125 nan 8.280 nan 0.000 0.547 18 S N -0.820 114.703 115.700 -0.296 0.000 2.402 18 S HA -0.077 4.431 4.470 0.063 0.000 0.229 18 S C 2.101 176.615 174.600 -0.143 0.000 1.021 18 S CA 1.075 59.064 58.200 -0.352 0.000 0.974 18 S CB -0.872 61.867 63.200 -0.767 0.000 0.800 18 S HN 0.384 nan 8.310 nan 0.000 0.484 19 G N 0.880 109.615 108.800 -0.108 0.000 2.920 19 G HA2 0.115 4.113 3.960 0.063 0.000 0.208 19 G HA3 0.115 4.113 3.960 0.063 0.000 0.208 19 G C 1.477 176.332 174.900 -0.076 0.000 1.159 19 G CA -0.304 44.753 45.100 -0.070 0.000 0.784 19 G HN 0.480 nan 8.290 nan 0.000 0.535 20 R N -0.143 120.305 120.500 -0.087 0.000 2.062 20 R HA 0.113 4.490 4.340 0.063 0.000 0.231 20 R C 0.471 176.741 176.300 -0.050 0.000 1.136 20 R CA 0.969 57.023 56.100 -0.077 0.000 0.948 20 R CB 0.058 30.311 30.300 -0.079 0.000 0.845 20 R HN 0.331 nan 8.270 nan 0.000 0.430 21 E N -2.212 117.965 120.200 -0.038 0.000 2.429 21 E HA 0.370 4.758 4.350 0.063 0.000 0.276 21 E C -0.305 176.285 176.600 -0.016 0.000 0.953 21 E CA -0.224 56.161 56.400 -0.025 0.000 0.787 21 E CB 2.178 31.867 29.700 -0.018 0.000 1.307 21 E HN 0.215 nan 8.360 nan 0.000 0.458 22 G N 2.056 110.850 108.800 -0.010 0.000 2.634 22 G HA2 -0.322 3.675 3.960 0.063 0.000 0.309 22 G HA3 -0.322 3.675 3.960 0.063 0.000 0.309 22 G C -0.112 174.791 174.900 0.006 0.000 1.265 22 G CA 0.354 45.454 45.100 0.000 0.000 0.998 22 G HN 0.659 nan 8.290 nan 0.000 0.551 23 D N 2.122 122.535 120.400 0.023 0.000 2.472 23 D HA 0.429 5.106 4.640 0.063 0.000 0.248 23 D C 1.681 178.011 176.300 0.049 0.000 1.174 23 D CA 1.154 55.183 54.000 0.048 0.000 0.883 23 D CB 0.933 41.778 40.800 0.074 0.000 1.149 23 D HN 0.841 nan 8.370 nan 0.000 0.488 24 K N 3.219 123.649 120.400 0.049 0.000 2.439 24 K HA -0.110 4.248 4.320 0.063 0.000 0.197 24 K C 1.588 178.284 176.600 0.160 0.000 1.041 24 K CA 1.042 57.351 56.287 0.037 0.000 0.970 24 K CB -0.446 32.041 32.500 -0.023 0.000 0.773 24 K HN 0.745 nan 8.250 nan 0.000 0.479 25 H N -0.804 118.323 119.070 0.094 0.000 2.672 25 H HA 0.249 4.843 4.556 0.063 0.000 0.277 25 H C -0.541 174.983 175.328 0.326 0.000 1.074 25 H CA -0.223 55.977 56.048 0.254 0.000 1.173 25 H CB 0.552 30.458 29.762 0.240 0.000 1.558 25 H HN 0.235 nan 8.280 nan 0.000 0.539 26 K N 1.205 121.733 120.400 0.212 0.000 2.426 26 K HA 0.351 4.708 4.320 0.063 0.000 0.251 26 K C -1.101 175.483 176.600 -0.026 0.000 0.941 26 K CA -0.771 55.612 56.287 0.160 0.000 0.808 26 K CB 3.125 35.714 32.500 0.148 0.000 1.265 26 K HN 0.012 nan 8.250 nan 0.000 0.432 27 L N 2.956 124.159 121.223 -0.034 0.000 2.281 27 L HA 0.282 4.659 4.340 0.063 0.000 0.285 27 L C 0.681 177.543 176.870 -0.012 0.000 1.074 27 L CA -0.171 54.627 54.840 -0.070 0.000 0.817 27 L CB 0.511 42.528 42.059 -0.070 0.000 1.168 27 L HN 0.702 nan 8.230 nan 0.000 0.434 28 K N 2.933 123.323 120.400 -0.017 0.000 2.098 28 K HA 0.296 4.654 4.320 0.063 0.000 0.244 28 K C 0.858 177.448 176.600 -0.017 0.000 1.014 28 K CA -0.261 56.021 56.287 -0.008 0.000 0.917 28 K CB 0.337 32.834 32.500 -0.004 0.000 1.072 28 K HN 0.650 nan 8.250 nan 0.000 0.477 29 K N 0.457 120.847 120.400 -0.017 0.000 2.074 29 K HA -0.194 4.164 4.320 0.063 0.000 0.209 29 K C 2.459 179.047 176.600 -0.021 0.000 1.048 29 K CA 2.150 58.422 56.287 -0.025 0.000 0.926 29 K CB -0.149 32.340 32.500 -0.019 0.000 0.713 29 K HN 0.764 nan 8.250 nan 0.000 0.444 30 S N 0.872 116.567 115.700 -0.009 0.000 2.383 30 S HA -0.145 4.363 4.470 0.063 0.000 0.227 30 S C 1.823 176.434 174.600 0.017 0.000 1.026 30 S CA 1.001 59.202 58.200 0.002 0.000 0.981 30 S CB -0.192 63.011 63.200 0.006 0.000 0.818 30 S HN 0.294 nan 8.310 nan 0.000 0.472 31 E N 0.869 121.080 120.200 0.018 0.000 2.077 31 E HA -0.086 4.302 4.350 0.063 0.000 0.193 31 E C 2.036 178.635 176.600 -0.001 0.000 0.989 31 E CA 1.242 57.675 56.400 0.055 0.000 0.800 31 E CB -0.311 29.400 29.700 0.019 0.000 0.746 31 E HN 0.451 nan 8.360 nan 0.000 0.452 32 L N 1.607 122.799 121.223 -0.051 0.000 2.056 32 L HA -0.153 4.225 4.340 0.063 0.000 0.207 32 L C 2.180 178.989 176.870 -0.102 0.000 1.078 32 L CA 1.803 56.583 54.840 -0.099 0.000 0.749 32 L CB -0.257 41.737 42.059 -0.108 0.000 0.901 32 L HN -0.094 nan 8.230 nan 0.000 0.433 33 K N -0.717 119.646 120.400 -0.062 0.000 2.032 33 K HA -0.201 4.157 4.320 0.063 0.000 0.209 33 K C 1.924 178.495 176.600 -0.049 0.000 1.048 33 K CA 1.673 57.934 56.287 -0.044 0.000 0.927 33 K CB -0.060 32.428 32.500 -0.021 0.000 0.712 33 K HN 0.335 nan 8.250 nan 0.000 0.441 34 E N 1.071 121.256 120.200 -0.025 0.000 2.077 34 E HA -0.209 4.179 4.350 0.063 0.000 0.193 34 E C 2.092 178.569 176.600 -0.206 0.000 0.989 34 E CA 0.832 57.243 56.400 0.019 0.000 0.800 34 E CB -0.387 29.441 29.700 0.213 0.000 0.746 34 E HN 0.380 nan 8.360 nan 0.000 0.452 35 L N 0.713 121.591 121.223 -0.575 0.000 1.989 35 L HA -0.181 4.197 4.340 0.063 0.000 0.211 35 L C 2.393 179.074 176.870 -0.315 0.000 1.071 35 L CA 1.275 55.543 54.840 -0.953 0.000 0.749 35 L CB -0.204 41.385 42.059 -0.783 0.000 0.890 35 L HN 0.054 nan 8.230 nan 0.000 0.431 36 I N -0.069 120.431 120.570 -0.116 0.000 2.179 36 I HA -0.341 3.866 4.170 0.063 0.000 0.242 36 I C 2.121 178.225 176.117 -0.023 0.000 1.088 36 I CA 2.014 63.323 61.300 0.016 0.000 1.357 36 I CB -0.608 37.435 38.000 0.072 0.000 1.051 36 I HN 0.408 nan 8.210 nan 0.000 0.409 37 N N 0.719 119.395 118.700 -0.041 0.000 2.166 37 N HA -0.176 4.602 4.740 0.063 0.000 0.186 37 N C 1.455 176.937 175.510 -0.046 0.000 1.019 37 N CA 1.488 54.516 53.050 -0.036 0.000 0.856 37 N CB -0.173 38.302 38.487 -0.020 0.000 0.993 37 N HN 0.462 nan 8.380 nan 0.000 0.426 38 N N -0.211 118.468 118.700 -0.035 0.000 2.368 38 N HA -0.008 4.770 4.740 0.063 0.000 0.176 38 N C 0.758 176.261 175.510 -0.012 0.000 1.021 38 N CA 0.549 53.601 53.050 0.003 0.000 0.888 38 N CB 0.386 38.939 38.487 0.110 0.000 0.995 38 N HN 0.159 nan 8.380 nan 0.000 0.437 39 E N 0.072 120.251 120.200 -0.036 0.000 2.490 39 E HA 0.188 4.576 4.350 0.063 0.000 0.209 39 E C 0.395 176.980 176.600 -0.025 0.000 0.971 39 E CA 0.220 56.617 56.400 -0.005 0.000 0.988 39 E CB 0.953 30.669 29.700 0.027 0.000 1.029 39 E HN 0.297 nan 8.360 nan 0.000 0.496 40 L N 1.722 122.920 121.223 -0.040 0.000 3.218 40 L HA 0.168 4.546 4.340 0.063 0.000 0.279 40 L C 1.454 178.260 176.870 -0.107 0.000 1.287 40 L CA -0.001 54.816 54.840 -0.039 0.000 1.024 40 L CB 0.434 42.540 42.059 0.077 0.000 1.409 40 L HN -0.060 nan 8.230 nan 0.000 0.580 41 S N -2.198 113.356 115.700 -0.243 0.000 2.474 41 S HA -0.157 4.351 4.470 0.063 0.000 0.235 41 S C 1.362 175.723 174.600 -0.398 0.000 0.997 41 S CA 1.046 59.047 58.200 -0.332 0.000 0.949 41 S CB -0.352 62.598 63.200 -0.416 0.000 0.766 41 S HN 0.602 nan 8.310 nan 0.000 0.517 42 H N -1.092 117.898 119.070 -0.135 0.000 2.604 42 H HA 0.377 4.968 4.556 0.059 0.000 0.273 42 H C 0.968 176.336 175.328 0.068 0.000 0.971 42 H CA 0.580 56.567 56.048 -0.102 0.000 1.249 42 H CB 0.020 29.635 29.762 -0.244 0.000 1.449 42 H HN 0.361 nan 8.280 nan 0.000 0.512 43 F N 0.337 120.337 119.950 0.083 0.000 2.446 43 F HA 0.283 4.838 4.527 0.046 0.000 0.292 43 F C 0.399 176.173 175.800 -0.043 0.000 1.096 43 F CA 0.193 58.208 58.000 0.024 0.000 1.438 43 F CB 0.183 39.191 39.000 0.013 0.000 1.107 43 F HN -0.063 nan 8.300 nan 0.000 0.546 44 L N -0.117 121.193 121.223 0.146 0.000 2.365 44 L HA 0.548 4.926 4.340 0.063 0.000 0.273 44 L C 0.438 177.326 176.870 0.030 0.000 1.000 44 L CA -1.028 53.856 54.840 0.073 0.000 0.819 44 L CB 1.263 43.383 42.059 0.100 0.000 1.284 44 L HN -0.027 nan 8.230 nan 0.000 0.418 45 E N 2.329 122.538 120.200 0.016 0.000 2.502 45 E HA -0.038 4.349 4.350 0.063 0.000 0.261 45 E C 0.108 176.710 176.600 0.004 0.000 0.974 45 E CA 0.003 56.406 56.400 0.005 0.000 0.936 45 E CB 0.283 29.986 29.700 0.005 0.000 0.926 45 E HN 0.660 nan 8.360 nan 0.000 0.459 46 E N 0.925 121.119 120.200 -0.009 0.000 2.452 46 E HA 0.116 4.504 4.350 0.063 0.000 0.261 46 E C -0.432 176.166 176.600 -0.003 0.000 0.987 46 E CA -0.049 56.344 56.400 -0.012 0.000 0.926 46 E CB 0.233 29.922 29.700 -0.018 0.000 0.934 46 E HN 0.567 nan 8.360 nan 0.000 0.452 47 I N 5.342 125.910 120.570 -0.003 0.000 2.312 47 I HA 0.088 4.296 4.170 0.063 0.000 0.291 47 I C 0.787 176.902 176.117 -0.004 0.000 1.031 47 I CA 0.160 61.458 61.300 -0.002 0.000 1.293 47 I CB 0.709 38.706 38.000 -0.004 0.000 1.403 47 I HN 0.485 nan 8.210 nan 0.000 0.484 48 K N 4.446 124.845 120.400 -0.002 0.000 2.483 48 K HA 0.260 4.618 4.320 0.063 0.000 0.206 48 K C -0.365 176.234 176.600 -0.001 0.000 1.086 48 K CA -0.148 56.137 56.287 -0.002 0.000 1.052 48 K CB 0.932 33.431 32.500 -0.001 0.000 0.904 48 K HN 0.428 nan 8.250 nan 0.000 0.557 49 E N 1.007 121.206 120.200 -0.002 0.000 2.234 49 E HA 0.067 4.454 4.350 0.063 0.000 0.266 49 E C 0.061 176.659 176.600 -0.004 0.000 0.877 49 E CA -0.285 56.114 56.400 -0.002 0.000 0.758 49 E CB 2.132 31.832 29.700 -0.001 0.000 1.170 49 E HN -0.086 nan 8.360 nan 0.000 0.415 50 Q N 2.563 122.361 119.800 -0.004 0.000 2.152 50 Q HA -0.245 4.133 4.340 0.063 0.000 0.206 50 Q C 1.585 177.581 176.000 -0.006 0.000 0.985 50 Q CA 2.556 58.356 55.803 -0.005 0.000 0.863 50 Q CB 0.063 28.799 28.738 -0.004 0.000 0.904 50 Q HN 0.690 nan 8.270 nan 0.000 0.422 51 E N -1.454 118.744 120.200 -0.004 0.000 2.153 51 E HA -0.145 4.242 4.350 0.063 0.000 0.194 51 E C 1.693 178.289 176.600 -0.005 0.000 0.988 51 E CA 1.495 57.892 56.400 -0.004 0.000 0.811 51 E CB -0.321 29.378 29.700 -0.002 0.000 0.746 51 E HN 0.231 nan 8.360 nan 0.000 0.466 52 V N 1.187 121.098 119.914 -0.005 0.000 2.379 52 V HA -0.211 3.947 4.120 0.063 0.000 0.245 52 V C 2.482 178.568 176.094 -0.013 0.000 1.044 52 V CA 1.387 63.684 62.300 -0.005 0.000 1.036 52 V CB -0.142 31.681 31.823 -0.000 0.000 0.664 52 V HN 0.238 nan 8.190 nan 0.000 0.453 53 V N 0.414 120.318 119.914 -0.016 0.000 2.282 53 V HA -0.305 3.853 4.120 0.063 0.000 0.249 53 V C 2.304 178.379 176.094 -0.031 0.000 1.057 53 V CA 2.320 64.604 62.300 -0.028 0.000 1.032 53 V CB -0.815 30.994 31.823 -0.023 0.000 0.645 53 V HN 0.532 nan 8.190 nan 0.000 0.447 54 D N 0.499 120.887 120.400 -0.020 0.000 2.117 54 D HA -0.135 4.543 4.640 0.063 0.000 0.197 54 D C 2.392 178.680 176.300 -0.020 0.000 0.987 54 D CA 2.161 56.150 54.000 -0.018 0.000 0.829 54 D CB -0.269 40.525 40.800 -0.011 0.000 0.961 54 D HN 0.557 nan 8.370 nan 0.000 0.460 55 K N 0.779 121.169 120.400 -0.016 0.000 2.103 55 K HA -0.013 4.345 4.320 0.063 0.000 0.204 55 K C 2.332 178.919 176.600 -0.021 0.000 1.052 55 K CA 0.993 57.272 56.287 -0.013 0.000 0.945 55 K CB -1.075 31.422 32.500 -0.005 0.000 0.722 55 K HN 0.098 nan 8.250 nan 0.000 0.443 56 V N 0.548 120.441 119.914 -0.035 0.000 2.307 56 V HA -0.252 3.906 4.120 0.063 0.000 0.245 56 V C 2.638 178.673 176.094 -0.099 0.000 1.045 56 V CA 2.163 64.424 62.300 -0.065 0.000 1.024 56 V CB -0.358 31.410 31.823 -0.092 0.000 0.651 56 V HN 0.657 nan 8.190 nan 0.000 0.449 57 M N 0.368 119.917 119.600 -0.086 0.000 2.117 57 M HA -0.189 4.328 4.480 0.063 0.000 0.262 57 M C 2.067 178.341 176.300 -0.043 0.000 1.065 57 M CA 2.048 57.305 55.300 -0.073 0.000 1.114 57 M CB -0.629 31.940 32.600 -0.050 0.000 1.361 57 M HN 0.445 nan 8.290 nan 0.000 0.408 58 E N -1.382 118.800 120.200 -0.029 0.000 2.077 58 E HA -0.195 4.193 4.350 0.063 0.000 0.193 58 E C 1.528 178.120 176.600 -0.013 0.000 0.989 58 E CA 1.912 58.303 56.400 -0.015 0.000 0.800 58 E CB -0.109 29.584 29.700 -0.010 0.000 0.746 58 E HN 0.565 nan 8.360 nan 0.000 0.452 59 T N 1.395 115.940 114.554 -0.016 0.000 2.777 59 T HA -0.138 4.250 4.350 0.063 0.000 0.266 59 T C 1.688 176.386 174.700 -0.003 0.000 1.040 59 T CA 1.493 63.590 62.100 -0.004 0.000 1.141 59 T CB -0.155 68.717 68.868 0.007 0.000 0.868 59 T HN 0.281 nan 8.240 nan 0.000 0.444 60 L N 0.098 121.306 121.223 -0.027 0.000 2.529 60 L HA 0.439 4.817 4.340 0.063 0.000 0.223 60 L C 0.447 177.313 176.870 -0.007 0.000 1.113 60 L CA 0.430 55.258 54.840 -0.019 0.000 0.861 60 L CB -0.625 41.390 42.059 -0.074 0.000 1.012 60 L HN -0.128 nan 8.230 nan 0.000 0.461 61 D N 0.584 120.979 120.400 -0.008 0.000 2.517 61 D HA 0.073 4.750 4.640 0.063 0.000 0.220 61 D C 0.708 177.013 176.300 0.009 0.000 1.158 61 D CA 0.070 54.073 54.000 0.005 0.000 0.992 61 D CB -0.049 40.753 40.800 0.003 0.000 1.058 61 D HN 0.149 nan 8.370 nan 0.000 0.516 62 N N 2.032 120.739 118.700 0.013 0.000 2.354 62 N HA -0.110 4.668 4.740 0.063 0.000 0.179 62 N C 0.762 176.281 175.510 0.014 0.000 1.021 62 N CA 0.653 53.710 53.050 0.012 0.000 0.887 62 N CB 0.185 38.678 38.487 0.010 0.000 0.974 62 N HN 0.567 nan 8.380 nan 0.000 0.437 63 D N -0.775 119.637 120.400 0.020 0.000 2.349 63 D HA 0.113 4.790 4.640 0.063 0.000 0.214 63 D C 1.102 177.414 176.300 0.020 0.000 1.063 63 D CA 0.170 54.183 54.000 0.022 0.000 0.847 63 D CB -0.337 40.480 40.800 0.028 0.000 0.933 63 D HN 0.134 nan 8.370 nan 0.000 0.513 64 G N 2.053 110.863 108.800 0.017 0.000 2.168 64 G HA2 -0.323 3.675 3.960 0.063 0.000 0.257 64 G HA3 -0.323 3.675 3.960 0.063 0.000 0.257 64 G C 0.461 175.371 174.900 0.017 0.000 0.997 64 G CA 0.586 45.695 45.100 0.015 0.000 0.708 64 G HN 0.568 nan 8.290 nan 0.000 0.520 65 D N -0.378 120.035 120.400 0.023 0.000 2.325 65 D HA 0.351 5.029 4.640 0.063 0.000 0.225 65 D C 1.767 178.080 176.300 0.023 0.000 1.096 65 D CA 0.339 54.354 54.000 0.025 0.000 0.844 65 D CB -0.653 40.167 40.800 0.035 0.000 0.925 65 D HN 1.463 nan 8.370 nan 0.000 0.513 66 G N -0.037 108.773 108.800 0.017 0.000 2.180 66 G HA2 -0.291 3.706 3.960 0.063 0.000 0.263 66 G HA3 -0.291 3.706 3.960 0.063 0.000 0.263 66 G C -0.040 174.868 174.900 0.013 0.000 0.989 66 G CA 0.588 45.694 45.100 0.011 0.000 0.692 66 G HN 0.502 nan 8.290 nan 0.000 0.526 67 E N -1.393 118.823 120.200 0.026 0.000 2.359 67 E HA 0.492 4.880 4.350 0.063 0.000 0.266 67 E C -0.664 175.969 176.600 0.055 0.000 0.920 67 E CA -0.720 55.702 56.400 0.037 0.000 0.788 67 E CB 2.018 31.750 29.700 0.053 0.000 1.279 67 E HN 0.247 nan 8.360 nan 0.000 0.438 68 C N 2.893 122.238 119.300 0.076 0.000 2.239 68 C HA 0.281 4.779 4.460 0.063 0.000 0.325 68 C C -0.102 175.037 174.990 0.249 0.000 1.231 68 C CA -0.503 58.591 59.018 0.127 0.000 1.652 68 C CB -1.364 26.444 27.740 0.114 0.000 2.284 68 C HN 0.704 nan 8.230 nan 0.000 0.499 69 D N 3.065 123.593 120.400 0.213 0.000 2.478 69 D HA 0.098 4.776 4.640 0.063 0.000 0.269 69 D C 0.802 177.182 176.300 0.133 0.000 1.232 69 D CA -0.812 53.342 54.000 0.258 0.000 1.059 69 D CB 0.101 40.994 40.800 0.154 0.000 1.104 69 D HN 0.404 nan 8.370 nan 0.000 0.566 70 F N -0.433 119.343 119.950 -0.289 0.000 2.134 70 F HA -0.133 4.417 4.527 0.039 0.000 0.299 70 F C 2.479 178.110 175.800 -0.282 0.000 1.097 70 F CA 1.915 59.466 58.000 -0.747 0.000 1.264 70 F CB -0.146 38.353 39.000 -0.835 0.000 1.001 70 F HN 0.479 nan 8.300 nan 0.000 0.479 71 Q N 0.217 119.952 119.800 -0.109 0.000 2.084 71 Q HA -0.240 4.138 4.340 0.063 0.000 0.202 71 Q C 2.032 177.954 176.000 -0.130 0.000 0.978 71 Q CA 2.084 57.818 55.803 -0.113 0.000 0.844 71 Q CB -0.230 28.504 28.738 -0.006 0.000 0.898 71 Q HN 0.550 nan 8.270 nan 0.000 0.426 72 E N -0.310 119.861 120.200 -0.047 0.000 2.110 72 E HA -0.179 4.209 4.350 0.063 0.000 0.193 72 E C 1.639 178.255 176.600 0.026 0.000 0.988 72 E CA 1.101 57.501 56.400 0.000 0.000 0.804 72 E CB -0.179 29.550 29.700 0.048 0.000 0.745 72 E HN 0.353 nan 8.360 nan 0.000 0.458 73 F N 1.245 121.099 119.950 -0.160 0.000 2.146 73 F HA -0.178 4.374 4.527 0.043 0.000 0.298 73 F C 2.022 177.703 175.800 -0.198 0.000 1.096 73 F CA 1.201 59.144 58.000 -0.096 0.000 1.275 73 F CB -0.084 38.823 39.000 -0.155 0.000 1.008 73 F HN -0.062 nan 8.300 nan 0.000 0.480 74 M N 0.552 119.831 119.600 -0.535 0.000 2.106 74 M HA -0.242 4.276 4.480 0.063 0.000 0.259 74 M C 2.509 178.611 176.300 -0.330 0.000 1.068 74 M CA 1.845 56.835 55.300 -0.517 0.000 1.100 74 M CB -1.996 30.334 32.600 -0.451 0.000 1.351 74 M HN 0.337 nan 8.290 nan 0.000 0.404 75 A N -0.145 122.555 122.820 -0.200 0.000 1.902 75 A HA -0.196 4.162 4.320 0.063 0.000 0.217 75 A C 2.069 179.608 177.584 -0.075 0.000 1.181 75 A CA 1.437 53.409 52.037 -0.109 0.000 0.623 75 A CB -0.996 17.976 19.000 -0.048 0.000 0.818 75 A HN 0.445 nan 8.150 nan 0.000 0.443 76 F N 0.913 120.716 119.950 -0.245 0.000 2.102 76 F HA -0.139 4.428 4.527 0.067 0.000 0.298 76 F C 2.261 177.883 175.800 -0.297 0.000 1.105 76 F CA 1.758 59.623 58.000 -0.225 0.000 1.239 76 F CB -0.662 38.225 39.000 -0.187 0.000 0.991 76 F HN 0.020 nan 8.300 nan 0.000 0.474 77 V N 0.876 120.425 119.914 -0.609 0.000 2.324 77 V HA -0.372 3.785 4.120 0.063 0.000 0.250 77 V C 2.793 178.647 176.094 -0.401 0.000 1.060 77 V CA 2.050 63.974 62.300 -0.627 0.000 1.042 77 V CB -1.771 29.675 31.823 -0.629 0.000 0.650 77 V HN 0.510 nan 8.190 nan 0.000 0.450 78 A N -0.828 121.815 122.820 -0.296 0.000 1.902 78 A HA -0.233 4.125 4.320 0.063 0.000 0.217 78 A C 2.258 179.733 177.584 -0.182 0.000 1.181 78 A CA 2.133 54.049 52.037 -0.202 0.000 0.623 78 A CB -0.525 18.384 19.000 -0.152 0.000 0.818 78 A HN 0.435 nan 8.150 nan 0.000 0.443 79 M N 0.193 119.684 119.600 -0.182 0.000 2.065 79 M HA -0.142 4.376 4.480 0.063 0.000 0.259 79 M C 2.095 178.280 176.300 -0.192 0.000 1.069 79 M CA 2.152 57.368 55.300 -0.140 0.000 1.110 79 M CB -0.736 31.821 32.600 -0.073 0.000 1.328 79 M HN 0.250 nan 8.290 nan 0.000 0.405 80 V N 0.116 119.830 119.914 -0.333 0.000 2.295 80 V HA -0.274 3.884 4.120 0.063 0.000 0.246 80 V C 2.362 178.294 176.094 -0.270 0.000 1.049 80 V CA 2.307 64.407 62.300 -0.333 0.000 1.024 80 V CB -1.460 30.072 31.823 -0.486 0.000 0.648 80 V HN 0.529 nan 8.190 nan 0.000 0.447 81 T N -0.420 113.987 114.554 -0.245 0.000 2.777 81 T HA -0.184 4.204 4.350 0.063 0.000 0.266 81 T C 1.985 176.615 174.700 -0.117 0.000 1.040 81 T CA 2.044 64.029 62.100 -0.192 0.000 1.141 81 T CB -0.423 68.351 68.868 -0.158 0.000 0.868 81 T HN 0.559 nan 8.240 nan 0.000 0.444 82 T N 2.146 116.643 114.554 -0.094 0.000 2.684 82 T HA -0.090 4.298 4.350 0.063 0.000 0.267 82 T C 2.396 177.102 174.700 0.010 0.000 1.036 82 T CA 1.265 63.358 62.100 -0.012 0.000 1.148 82 T CB -0.622 68.229 68.868 -0.029 0.000 0.863 82 T HN 0.439 nan 8.240 nan 0.000 0.436 83 A N 0.712 123.494 122.820 -0.063 0.000 1.883 83 A HA -0.160 4.198 4.320 0.063 0.000 0.217 83 A C 2.746 180.289 177.584 -0.068 0.000 1.186 83 A CA 1.768 53.764 52.037 -0.067 0.000 0.624 83 A CB -1.386 17.548 19.000 -0.111 0.000 0.822 83 A HN 0.650 nan 8.150 nan 0.000 0.444 84 C N -1.641 117.573 119.300 -0.143 0.000 2.436 84 C HA -0.115 4.383 4.460 0.063 0.000 0.277 84 C C 2.593 177.660 174.990 0.127 0.000 1.241 84 C CA 1.022 59.979 59.018 -0.101 0.000 1.721 84 C CB -1.642 25.850 27.740 -0.412 0.000 2.043 84 C HN 0.772 nan 8.230 nan 0.000 0.472 85 H N 1.251 120.313 119.070 -0.014 0.000 2.267 85 H HA -0.188 4.408 4.556 0.067 0.000 0.291 85 H C 2.114 177.468 175.328 0.044 0.000 1.094 85 H CA 2.263 58.324 56.048 0.021 0.000 1.227 85 H CB -0.101 29.647 29.762 -0.023 0.000 1.351 85 H HN 0.512 nan 8.280 nan 0.000 0.483 86 E N 0.036 120.163 120.200 -0.122 0.000 2.072 86 E HA -0.167 4.221 4.350 0.063 0.000 0.191 86 E C 2.239 178.756 176.600 -0.139 0.000 0.985 86 E CA 0.634 56.922 56.400 -0.186 0.000 0.801 86 E CB -0.785 28.865 29.700 -0.084 0.000 0.750 86 E HN 0.481 nan 8.360 nan 0.000 0.452 87 F N 0.535 120.334 119.950 -0.250 0.000 2.134 87 F HA -0.125 4.439 4.527 0.063 0.000 0.299 87 F C 1.788 177.352 175.800 -0.395 0.000 1.097 87 F CA 1.262 59.028 58.000 -0.390 0.000 1.264 87 F CB -0.122 38.499 39.000 -0.632 0.000 1.001 87 F HN -0.130 nan 8.300 nan 0.000 0.479 88 F N 0.119 120.123 119.950 0.089 0.000 2.765 88 F HA 0.153 4.718 4.527 0.062 0.000 0.302 88 F C 0.983 176.746 175.800 -0.061 0.000 1.111 88 F CA -0.229 57.801 58.000 0.050 0.000 1.359 88 F CB -0.177 38.888 39.000 0.109 0.000 1.097 88 F HN -0.099 nan 8.300 nan 0.000 0.577 89 E N 0.000 120.192 120.200 -0.014 0.000 2.725 89 E HA 0.000 4.388 4.350 0.063 0.000 0.291 89 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 89 E CB 0.000 29.611 29.700 -0.148 0.000 0.812 89 E HN 0.000 nan 8.360 nan 0.000 0.440