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 2r4h_1_C DATA FIRST_RESID -7 DATA SEQUENCE TENLYFQSMD FYTVELERGA KGFGFSLRGG REYNMDLYVL RLAEDGPAER DATA SEQUENCE SGKMRIGDEI LEINGETTKN MKHSRAIELI KNGGRRVRLF LKRGETSV 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 -7 T HA 0.000 nan 4.350 nan 0.000 0.228 -7 T C 0.000 174.709 174.700 0.014 0.000 1.109 -7 T CA 0.000 62.108 62.100 0.013 0.000 1.349 -7 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 -6 E N 1.262 121.475 120.200 0.021 0.000 2.204 -6 E HA -0.016 4.331 4.350 -0.005 0.000 0.194 -6 E C 1.768 178.411 176.600 0.071 0.000 0.989 -6 E CA 1.818 58.219 56.400 0.003 0.000 0.824 -6 E CB -0.946 28.790 29.700 0.059 0.000 0.756 -6 E HN 0.776 nan 8.360 nan 0.000 0.477 -5 N N -0.790 118.000 118.700 0.149 0.000 2.354 -5 N HA 0.053 4.790 4.740 -0.005 0.000 0.179 -5 N C 1.770 177.370 175.510 0.149 0.000 1.021 -5 N CA 0.560 53.743 53.050 0.223 0.000 0.887 -5 N CB -0.085 38.498 38.487 0.160 0.000 0.974 -5 N HN 0.399 nan 8.380 nan 0.000 0.437 -4 L N -0.702 120.569 121.223 0.080 0.000 2.109 -4 L HA -0.151 4.186 4.340 -0.005 0.000 0.207 -4 L C 1.891 178.792 176.870 0.052 0.000 1.086 -4 L CA 0.899 55.771 54.840 0.053 0.000 0.760 -4 L CB -0.592 41.486 42.059 0.032 0.000 0.910 -4 L HN 0.322 nan 8.230 nan 0.000 0.437 -3 Y N 0.532 120.757 120.300 -0.126 0.000 2.081 -3 Y HA -0.357 4.191 4.550 -0.003 0.000 0.280 -3 Y C 2.354 178.132 175.900 -0.204 0.000 1.163 -3 Y CA 1.998 59.958 58.100 -0.235 0.000 1.135 -3 Y CB -0.368 37.815 38.460 -0.462 0.000 0.970 -3 Y HN -0.039 nan 8.280 nan 0.000 0.498 -2 F N 0.232 120.161 119.950 -0.035 0.000 2.134 -2 F HA -0.261 4.264 4.527 -0.004 0.000 0.299 -2 F C 2.639 178.441 175.800 0.003 0.000 1.097 -2 F CA 1.504 59.450 58.000 -0.089 0.000 1.264 -2 F CB -0.643 38.387 39.000 0.049 0.000 1.001 -2 F HN 0.104 nan 8.300 nan 0.000 0.479 -1 Q N 0.220 120.170 119.800 0.250 0.000 2.077 -1 Q HA -0.239 4.098 4.340 -0.005 0.000 0.206 -1 Q C 2.455 178.621 176.000 0.276 0.000 0.989 -1 Q CA 2.195 58.175 55.803 0.296 0.000 0.853 -1 Q CB -0.426 28.371 28.738 0.098 0.000 0.907 -1 Q HN 0.483 nan 8.270 nan 0.000 0.418 0 S N -0.314 115.445 115.700 0.099 0.000 2.442 0 S HA -0.124 4.343 4.470 -0.005 0.000 0.236 0 S C 1.803 176.425 174.600 0.037 0.000 1.007 0 S CA 1.017 59.258 58.200 0.069 0.000 0.965 0 S CB -0.170 63.031 63.200 0.002 0.000 0.773 0 S HN 0.294 nan 8.310 nan 0.000 0.504 1 M N 0.795 120.379 119.600 -0.027 0.000 2.435 1 M HA 0.135 4.612 4.480 -0.005 0.000 0.265 1 M C 0.884 177.208 176.300 0.039 0.000 1.104 1 M CA 0.837 56.119 55.300 -0.030 0.000 1.140 1 M CB -0.047 32.492 32.600 -0.101 0.000 1.372 1 M HN 0.202 nan 8.290 nan 0.000 0.456 2 D N -0.518 119.946 120.400 0.107 0.000 2.423 2 D HA 0.186 4.823 4.640 -0.005 0.000 0.208 2 D C -0.166 176.015 176.300 -0.199 0.000 1.068 2 D CA 0.545 54.522 54.000 -0.038 0.000 0.860 2 D CB 0.554 41.311 40.800 -0.073 0.000 0.992 2 D HN 0.119 nan 8.370 nan 0.000 0.504 3 F N 0.420 120.389 119.950 0.031 0.000 2.538 3 F HA 0.466 4.993 4.527 0.000 0.000 0.325 3 F C -0.242 175.601 175.800 0.071 0.000 1.066 3 F CA -1.340 56.604 58.000 -0.093 0.000 0.946 3 F CB 1.464 40.415 39.000 -0.083 0.000 1.199 3 F HN -0.196 nan 8.300 nan 0.000 0.473 4 Y N -2.102 118.176 120.300 -0.037 0.000 2.624 4 Y HA 0.740 5.286 4.550 -0.008 0.000 0.334 4 Y C -1.427 174.551 175.900 0.130 0.000 1.155 4 Y CA -1.293 56.852 58.100 0.076 0.000 1.046 4 Y CB 1.189 39.650 38.460 0.001 0.000 1.316 4 Y HN 0.439 nan 8.280 nan 0.000 0.457 5 T N 2.644 117.379 114.554 0.303 0.000 2.823 5 T HA 0.613 4.960 4.350 -0.005 0.000 0.279 5 T C -1.468 173.355 174.700 0.205 0.000 0.998 5 T CA -0.704 61.527 62.100 0.219 0.000 0.994 5 T CB 1.543 70.540 68.868 0.214 0.000 0.960 5 T HN 0.765 nan 8.240 nan 0.000 0.448 6 V N 2.924 122.905 119.914 0.111 0.000 2.709 6 V HA 0.548 4.665 4.120 -0.005 0.000 0.308 6 V C -1.288 174.815 176.094 0.016 0.000 1.062 6 V CA -0.689 61.668 62.300 0.095 0.000 0.901 6 V CB 2.059 33.964 31.823 0.137 0.000 1.003 6 V HN 0.921 nan 8.190 nan 0.000 0.425 7 E N 6.076 126.288 120.200 0.020 0.000 2.165 7 E HA 0.546 4.893 4.350 -0.005 0.000 0.266 7 E C -1.396 175.213 176.600 0.016 0.000 0.889 7 E CA -0.510 55.890 56.400 -0.000 0.000 0.756 7 E CB 2.167 31.878 29.700 0.017 0.000 1.131 7 E HN 0.558 nan 8.360 nan 0.000 0.411 8 L N 2.549 123.767 121.223 -0.009 0.000 2.334 8 L HA 0.400 4.737 4.340 -0.005 0.000 0.276 8 L C 0.142 177.143 176.870 0.217 0.000 1.014 8 L CA -1.004 53.891 54.840 0.092 0.000 0.815 8 L CB 1.433 43.553 42.059 0.102 0.000 1.268 8 L HN 0.323 nan 8.230 nan 0.000 0.428 9 E N 2.244 122.603 120.200 0.265 0.000 2.216 9 E HA 0.258 4.605 4.350 -0.005 0.000 0.279 9 E C -0.529 176.267 176.600 0.326 0.000 0.997 9 E CA -0.676 55.896 56.400 0.286 0.000 0.817 9 E CB 1.810 31.598 29.700 0.147 0.000 1.096 9 E HN 0.358 nan 8.360 nan 0.000 0.393 10 R N 1.258 121.878 120.500 0.200 0.000 2.449 10 R HA 0.201 4.538 4.340 -0.005 0.000 0.296 10 R C 0.453 176.663 176.300 -0.151 0.000 1.047 10 R CA 0.177 56.086 56.100 -0.319 0.000 1.018 10 R CB 0.317 30.301 30.300 -0.526 0.000 0.962 10 R HN 0.602 nan 8.270 nan 0.000 0.428 11 G N 1.514 110.224 108.800 -0.151 0.000 2.568 11 G HA2 0.379 4.336 3.960 -0.005 0.000 0.293 11 G HA3 0.379 4.336 3.960 -0.005 0.000 0.293 11 G C 0.538 175.373 174.900 -0.108 0.000 1.347 11 G CA 0.034 45.087 45.100 -0.079 0.000 1.039 11 G HN 0.713 nan 8.290 nan 0.000 0.523 12 A N -1.045 121.735 122.820 -0.067 0.000 1.930 12 A HA 0.073 4.390 4.320 -0.005 0.000 0.217 12 A C 1.931 179.469 177.584 -0.076 0.000 1.175 12 A CA 1.564 53.562 52.037 -0.065 0.000 0.627 12 A CB -0.178 18.798 19.000 -0.040 0.000 0.815 12 A HN 0.397 nan 8.150 nan 0.000 0.443 13 K N -0.151 120.207 120.400 -0.069 0.000 2.684 13 K HA 0.458 4.775 4.320 -0.005 0.000 0.215 13 K C 0.867 177.405 176.600 -0.102 0.000 1.073 13 K CA 0.442 56.688 56.287 -0.069 0.000 1.197 13 K CB -1.015 31.461 32.500 -0.039 0.000 0.955 13 K HN 1.435 nan 8.250 nan 0.000 0.473 14 G N 0.894 109.591 108.800 -0.173 0.000 2.512 14 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.254 14 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.254 14 G C 0.467 175.202 174.900 -0.275 0.000 1.199 14 G CA 0.246 45.165 45.100 -0.301 0.000 0.941 14 G HN 0.440 nan 8.290 nan 0.000 0.569 15 F N 2.041 121.971 119.950 -0.034 0.000 2.754 15 F HA 0.394 4.917 4.527 -0.006 0.000 0.297 15 F C 2.239 178.119 175.800 0.134 0.000 1.122 15 F CA 1.119 59.160 58.000 0.069 0.000 1.400 15 F CB 0.617 39.707 39.000 0.150 0.000 1.117 15 F HN 1.622 nan 8.300 nan 0.000 0.587 16 G N 1.241 110.144 108.800 0.171 0.000 2.137 16 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.237 16 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.237 16 G C -0.157 174.894 174.900 0.252 0.000 1.002 16 G CA 0.218 45.414 45.100 0.160 0.000 0.702 16 G HN 0.392 nan 8.290 nan 0.000 0.515 17 F N -0.662 119.339 119.950 0.085 0.000 2.603 17 F HA 0.894 5.416 4.527 -0.008 0.000 0.317 17 F C -0.206 175.611 175.800 0.028 0.000 1.066 17 F CA -1.614 56.412 58.000 0.045 0.000 0.941 17 F CB 1.276 40.296 39.000 0.035 0.000 1.291 17 F HN 0.058 nan 8.300 nan 0.000 0.472 18 S N 2.398 118.133 115.700 0.058 0.000 2.472 18 S HA 0.782 5.249 4.470 -0.005 0.000 0.303 18 S C -0.936 173.697 174.600 0.055 0.000 1.099 18 S CA -0.695 57.485 58.200 -0.034 0.000 1.077 18 S CB 1.511 64.696 63.200 -0.025 0.000 1.031 18 S HN 0.745 nan 8.310 nan 0.000 0.487 19 L N 0.727 121.948 121.223 -0.005 0.000 2.342 19 L HA 0.829 5.166 4.340 -0.005 0.000 0.271 19 L C -0.370 176.470 176.870 -0.050 0.000 1.008 19 L CA -0.872 53.955 54.840 -0.021 0.000 0.818 19 L CB 0.998 43.089 42.059 0.053 0.000 1.296 19 L HN 0.648 nan 8.230 nan 0.000 0.427 20 R N 0.691 121.026 120.500 -0.276 0.000 2.807 20 R HA 0.857 5.194 4.340 -0.005 0.000 0.276 20 R C -0.058 176.163 176.300 -0.133 0.000 0.979 20 R CA 0.154 56.080 56.100 -0.289 0.000 0.928 20 R CB 1.839 31.816 30.300 -0.538 0.000 1.191 20 R HN 1.370 nan 8.270 nan 0.000 0.471 21 G N 0.498 109.288 108.800 -0.017 0.000 2.500 21 G HA2 0.302 4.259 3.960 -0.005 0.000 0.209 21 G HA3 0.302 4.259 3.960 -0.005 0.000 0.209 21 G C -0.109 175.013 174.900 0.370 0.000 1.283 21 G CA -0.411 44.788 45.100 0.165 0.000 0.960 21 G HN 1.516 nan 8.290 nan 0.000 0.528 22 G N -1.799 107.204 108.800 0.339 0.000 2.408 22 G HA2 0.425 4.382 3.960 -0.005 0.000 0.682 22 G HA3 0.425 4.382 3.960 -0.005 0.000 0.682 22 G C 0.529 175.582 174.900 0.255 0.000 1.303 22 G CA 0.690 45.975 45.100 0.309 0.000 0.966 22 G HN 1.561 nan 8.290 nan 0.000 0.560 23 R N 0.377 120.973 120.500 0.160 0.000 2.081 23 R HA -0.087 4.250 4.340 -0.005 0.000 0.235 23 R C 2.595 178.911 176.300 0.028 0.000 1.131 23 R CA 2.226 58.378 56.100 0.086 0.000 0.960 23 R CB -0.284 30.048 30.300 0.055 0.000 0.856 23 R HN 0.683 nan 8.270 nan 0.000 0.436 24 E N -0.158 120.012 120.200 -0.050 0.000 2.265 24 E HA -0.221 4.126 4.350 -0.005 0.000 0.196 24 E C 0.840 177.228 176.600 -0.354 0.000 0.996 24 E CA 1.297 57.555 56.400 -0.236 0.000 0.832 24 E CB -0.342 29.147 29.700 -0.351 0.000 0.756 24 E HN 0.598 nan 8.360 nan 0.000 0.491 25 Y N 0.775 121.096 120.300 0.035 0.000 2.457 25 Y HA 0.087 4.636 4.550 -0.001 0.000 0.263 25 Y C 0.519 176.442 175.900 0.039 0.000 1.164 25 Y CA 0.347 58.465 58.100 0.029 0.000 1.274 25 Y CB -0.098 38.380 38.460 0.029 0.000 1.097 25 Y HN -0.126 nan 8.280 nan 0.000 0.523 26 N N 1.105 119.886 118.700 0.135 0.000 2.727 26 N HA -0.213 4.524 4.740 -0.005 0.000 0.249 26 N C -0.497 175.081 175.510 0.113 0.000 1.048 26 N CA 1.157 54.266 53.050 0.097 0.000 0.714 26 N CB -2.162 36.360 38.487 0.059 0.000 0.959 26 N HN 0.673 nan 8.380 nan 0.000 0.544 27 M N -3.358 116.335 119.600 0.154 0.000 2.520 27 M HA 0.579 5.056 4.480 -0.005 0.000 0.283 27 M C -1.613 174.781 176.300 0.156 0.000 1.237 27 M CA -0.965 54.415 55.300 0.134 0.000 0.885 27 M CB 1.774 34.459 32.600 0.143 0.000 1.727 27 M HN -0.193 nan 8.290 nan 0.000 0.468 28 D N 2.606 123.079 120.400 0.122 0.000 2.414 28 D HA 0.283 4.920 4.640 -0.005 0.000 0.242 28 D C -0.293 176.139 176.300 0.221 0.000 1.129 28 D CA 0.109 54.188 54.000 0.132 0.000 0.885 28 D CB 1.271 42.117 40.800 0.076 0.000 1.198 28 D HN 0.585 nan 8.370 nan 0.000 0.437 29 L N 2.738 124.070 121.223 0.183 0.000 2.499 29 L HA 0.011 4.348 4.340 -0.005 0.000 0.273 29 L C -0.177 176.825 176.870 0.220 0.000 1.195 29 L CA 0.355 55.300 54.840 0.175 0.000 0.882 29 L CB -0.220 41.895 42.059 0.093 0.000 1.133 29 L HN 0.427 nan 8.230 nan 0.000 0.483 30 Y N 0.950 121.273 120.300 0.038 0.000 2.625 30 Y HA 0.589 5.136 4.550 -0.006 0.000 0.338 30 Y C -0.875 175.054 175.900 0.048 0.000 1.123 30 Y CA -1.538 56.571 58.100 0.016 0.000 1.046 30 Y CB 0.787 39.247 38.460 0.000 0.000 1.299 30 Y HN 0.055 nan 8.280 nan 0.000 0.464 31 V N 3.551 123.509 119.914 0.073 0.000 2.470 31 V HA 0.082 4.199 4.120 -0.005 0.000 0.276 31 V C 0.431 176.538 176.094 0.021 0.000 1.040 31 V CA 0.079 62.401 62.300 0.036 0.000 1.008 31 V CB 0.638 32.487 31.823 0.043 0.000 0.990 31 V HN 0.907 nan 8.190 nan 0.000 0.477 32 L N 5.793 126.970 121.223 -0.076 0.000 2.362 32 L HA 0.407 4.745 4.340 -0.005 0.000 0.204 32 L C 0.981 177.872 176.870 0.034 0.000 1.060 32 L CA 1.214 56.020 54.840 -0.056 0.000 0.827 32 L CB 0.152 42.102 42.059 -0.182 0.000 1.027 32 L HN 0.579 nan 8.230 nan 0.000 0.474 33 R N -0.275 120.255 120.500 0.050 0.000 2.725 33 R HA 0.621 4.958 4.340 -0.005 0.000 0.277 33 R C -1.563 174.802 176.300 0.108 0.000 0.987 33 R CA -0.776 55.361 56.100 0.062 0.000 0.901 33 R CB 1.872 32.193 30.300 0.034 0.000 1.207 33 R HN -0.024 nan 8.270 nan 0.000 0.463 34 L N 1.866 123.144 121.223 0.091 0.000 2.325 34 L HA 0.518 4.856 4.340 -0.005 0.000 0.281 34 L C 0.113 177.030 176.870 0.079 0.000 1.004 34 L CA -0.970 53.936 54.840 0.111 0.000 0.823 34 L CB 1.973 44.083 42.059 0.084 0.000 1.236 34 L HN 0.747 nan 8.230 nan 0.000 0.415 35 A N 2.266 125.137 122.820 0.085 0.000 2.524 35 A HA 0.424 4.741 4.320 -0.005 0.000 0.250 35 A C 0.739 178.353 177.584 0.050 0.000 1.078 35 A CA 0.136 52.206 52.037 0.055 0.000 0.761 35 A CB 0.013 19.041 19.000 0.048 0.000 1.012 35 A HN 0.825 nan 8.150 nan 0.000 0.500 36 E N 2.356 122.576 120.200 0.034 0.000 2.694 36 E HA 0.195 4.542 4.350 -0.005 0.000 0.250 36 E C 0.444 177.061 176.600 0.027 0.000 0.963 36 E CA 0.700 57.116 56.400 0.027 0.000 0.949 36 E CB -0.523 29.188 29.700 0.018 0.000 0.911 36 E HN 0.947 nan 8.360 nan 0.000 0.500 37 D N 0.485 120.902 120.400 0.029 0.000 2.955 37 D HA -0.129 4.508 4.640 -0.005 0.000 0.226 37 D C 0.696 177.019 176.300 0.038 0.000 1.178 37 D CA 1.802 55.819 54.000 0.029 0.000 0.808 37 D CB -1.049 39.763 40.800 0.020 0.000 1.099 37 D HN 0.953 nan 8.370 nan 0.000 0.421 38 G N -0.871 107.959 108.800 0.051 0.000 2.562 38 G HA2 0.392 4.349 3.960 -0.005 0.000 0.275 38 G HA3 0.392 4.349 3.960 -0.005 0.000 0.275 38 G C -1.326 173.629 174.900 0.093 0.000 1.196 38 G CA -0.782 44.359 45.100 0.069 0.000 0.908 38 G HN -0.031 nan 8.290 nan 0.000 0.524 39 P HA -0.153 nan 4.420 nan 0.000 0.216 39 P C 2.078 179.465 177.300 0.146 0.000 1.153 39 P CA 2.194 65.380 63.100 0.143 0.000 0.858 39 P CB 0.169 31.994 31.700 0.209 0.000 0.789 40 A N -0.136 122.800 122.820 0.194 0.000 1.877 40 A HA -0.234 4.083 4.320 -0.005 0.000 0.216 40 A C 2.384 180.017 177.584 0.081 0.000 1.186 40 A CA 1.640 53.766 52.037 0.148 0.000 0.620 40 A CB -1.240 17.906 19.000 0.243 0.000 0.822 40 A HN 0.145 nan 8.150 nan 0.000 0.443 41 E N -0.155 120.098 120.200 0.088 0.000 2.047 41 E HA -0.159 4.189 4.350 -0.005 0.000 0.191 41 E C 2.331 178.951 176.600 0.034 0.000 0.987 41 E CA 1.179 57.610 56.400 0.052 0.000 0.799 41 E CB -0.055 29.678 29.700 0.054 0.000 0.752 41 E HN 0.370 nan 8.360 nan 0.000 0.449 42 R N 0.157 120.684 120.500 0.044 0.000 2.241 42 R HA -0.090 4.247 4.340 -0.005 0.000 0.224 42 R C 2.606 178.921 176.300 0.026 0.000 1.101 42 R CA 1.077 57.197 56.100 0.033 0.000 0.995 42 R CB -1.249 29.075 30.300 0.040 0.000 0.870 42 R HN 0.517 nan 8.270 nan 0.000 0.463 43 S N -0.614 115.103 115.700 0.029 0.000 2.382 43 S HA -0.029 4.438 4.470 -0.005 0.000 0.228 43 S C 1.988 176.580 174.600 -0.014 0.000 1.027 43 S CA 1.406 59.615 58.200 0.016 0.000 0.991 43 S CB -0.360 62.852 63.200 0.021 0.000 0.823 43 S HN 0.809 nan 8.310 nan 0.000 0.469 44 G N 1.207 109.992 108.800 -0.025 0.000 2.168 44 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.263 44 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.263 44 G C 0.776 175.612 174.900 -0.106 0.000 0.977 44 G CA 0.754 45.823 45.100 -0.051 0.000 0.659 44 G HN 0.619 nan 8.290 nan 0.000 0.533 45 K N -0.979 119.340 120.400 -0.136 0.000 2.367 45 K HA 0.358 4.675 4.320 -0.005 0.000 0.195 45 K C 1.054 177.393 176.600 -0.434 0.000 1.060 45 K CA 0.134 56.234 56.287 -0.311 0.000 1.022 45 K CB 0.480 32.830 32.500 -0.250 0.000 0.894 45 K HN 0.412 nan 8.250 nan 0.000 0.540 46 M N 1.561 121.061 119.600 -0.167 0.000 2.300 46 M HA 0.328 4.805 4.480 -0.005 0.000 0.348 46 M C -0.035 176.237 176.300 -0.047 0.000 1.151 46 M CA -0.274 54.995 55.300 -0.051 0.000 1.046 46 M CB 1.692 34.288 32.600 -0.007 0.000 1.647 46 M HN -0.001 nan 8.290 nan 0.000 0.451 47 R N 2.771 123.267 120.500 -0.007 0.000 2.686 47 R HA 0.703 5.040 4.340 -0.005 0.000 0.286 47 R C -0.747 175.576 176.300 0.038 0.000 0.969 47 R CA -0.725 55.374 56.100 -0.000 0.000 0.898 47 R CB 0.791 31.076 30.300 -0.024 0.000 1.183 47 R HN 0.881 nan 8.270 nan 0.000 0.456 48 I N 2.098 122.695 120.570 0.045 0.000 2.741 48 I HA 0.218 4.385 4.170 -0.005 0.000 0.288 48 I C 1.583 177.754 176.117 0.091 0.000 1.192 48 I CA 2.275 63.621 61.300 0.078 0.000 1.426 48 I CB 0.853 38.893 38.000 0.067 0.000 1.367 48 I HN 1.119 nan 8.210 nan 0.000 0.563 49 G N 4.324 113.226 108.800 0.168 0.000 2.238 49 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.217 49 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.217 49 G C 0.019 174.975 174.900 0.094 0.000 0.996 49 G CA -0.517 44.666 45.100 0.137 0.000 0.632 49 G HN 0.570 nan 8.290 nan 0.000 0.503 50 D N 1.541 121.993 120.400 0.086 0.000 2.458 50 D HA 0.425 5.062 4.640 -0.005 0.000 0.243 50 D C 0.584 176.906 176.300 0.037 0.000 1.146 50 D CA 0.404 54.424 54.000 0.033 0.000 0.877 50 D CB 0.916 41.755 40.800 0.064 0.000 1.176 50 D HN 0.487 nan 8.370 nan 0.000 0.461 51 E N 1.204 121.383 120.200 -0.036 0.000 2.289 51 E HA 0.279 4.626 4.350 -0.005 0.000 0.278 51 E C -0.214 176.329 176.600 -0.096 0.000 1.032 51 E CA -0.449 55.941 56.400 -0.017 0.000 0.854 51 E CB 0.841 30.514 29.700 -0.045 0.000 1.046 51 E HN 0.337 nan 8.360 nan 0.000 0.409 52 I N 5.624 126.168 120.570 -0.043 0.000 2.312 52 I HA 0.053 4.220 4.170 -0.005 0.000 0.291 52 I C 0.803 176.903 176.117 -0.029 0.000 1.031 52 I CA -0.055 61.198 61.300 -0.080 0.000 1.293 52 I CB 0.693 38.667 38.000 -0.043 0.000 1.403 52 I HN 0.563 nan 8.210 nan 0.000 0.484 53 L N 4.862 126.065 121.223 -0.033 0.000 2.575 53 L HA 0.356 4.693 4.340 -0.005 0.000 0.228 53 L C 0.525 177.471 176.870 0.128 0.000 1.075 53 L CA 0.530 55.410 54.840 0.067 0.000 0.867 53 L CB 0.316 42.441 42.059 0.110 0.000 1.097 53 L HN 0.623 nan 8.230 nan 0.000 0.485 54 E N 0.286 120.557 120.200 0.119 0.000 2.321 54 E HA 0.470 4.817 4.350 -0.005 0.000 0.281 54 E C -1.430 175.199 176.600 0.048 0.000 0.910 54 E CA -0.354 56.106 56.400 0.100 0.000 0.770 54 E CB 2.937 32.724 29.700 0.146 0.000 1.225 54 E HN -0.023 nan 8.360 nan 0.000 0.417 55 I N 3.464 124.049 120.570 0.025 0.000 2.418 55 I HA 0.251 4.418 4.170 -0.005 0.000 0.287 55 I C -0.366 175.753 176.117 0.003 0.000 1.008 55 I CA -0.700 60.603 61.300 0.006 0.000 1.104 55 I CB 1.468 39.473 38.000 0.009 0.000 1.264 55 I HN 0.510 nan 8.210 nan 0.000 0.438 56 N N 5.456 124.151 118.700 -0.009 0.000 2.707 56 N HA -0.221 4.516 4.740 -0.005 0.000 0.253 56 N C 0.926 176.433 175.510 -0.005 0.000 0.998 56 N CA 1.354 54.399 53.050 -0.008 0.000 0.751 56 N CB -0.806 37.680 38.487 -0.001 0.000 0.920 56 N HN 1.181 nan 8.380 nan 0.000 0.539 57 G N -0.919 107.876 108.800 -0.008 0.000 2.225 57 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.254 57 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.254 57 G C -0.158 174.736 174.900 -0.009 0.000 0.988 57 G CA 0.529 45.619 45.100 -0.017 0.000 0.625 57 G HN 0.618 nan 8.290 nan 0.000 0.527 58 E N 1.287 121.489 120.200 0.003 0.000 2.134 58 E HA 0.500 4.847 4.350 -0.005 0.000 0.278 58 E C 0.420 177.033 176.600 0.022 0.000 0.959 58 E CA -0.089 56.316 56.400 0.009 0.000 0.783 58 E CB 0.696 30.402 29.700 0.010 0.000 1.095 58 E HN 0.104 nan 8.360 nan 0.000 0.399 59 T N 2.400 116.968 114.554 0.024 0.000 2.933 59 T HA -0.075 4.273 4.350 -0.005 0.000 0.306 59 T C 1.298 176.023 174.700 0.042 0.000 1.045 59 T CA 0.705 62.830 62.100 0.041 0.000 1.143 59 T CB 0.450 69.340 68.868 0.036 0.000 1.003 59 T HN 0.646 nan 8.240 nan 0.000 0.540 60 T N 0.785 115.370 114.554 0.052 0.000 3.169 60 T HA 0.267 4.614 4.350 -0.005 0.000 0.250 60 T C 0.797 175.530 174.700 0.054 0.000 1.111 60 T CA 0.255 62.384 62.100 0.050 0.000 1.010 60 T CB -0.410 68.488 68.868 0.050 0.000 0.984 60 T HN 0.821 nan 8.240 nan 0.000 0.537 61 K N 1.606 122.037 120.400 0.051 0.000 2.419 61 K HA 0.285 4.602 4.320 -0.005 0.000 0.282 61 K C 0.695 177.321 176.600 0.042 0.000 1.056 61 K CA 0.202 56.518 56.287 0.048 0.000 1.035 61 K CB -1.160 31.366 32.500 0.043 0.000 0.921 61 K HN 0.374 nan 8.250 nan 0.000 0.472 62 N N -0.532 118.196 118.700 0.046 0.000 2.782 62 N HA -0.160 4.578 4.740 -0.005 0.000 0.251 62 N C -0.030 175.507 175.510 0.044 0.000 1.101 62 N CA 1.270 54.345 53.050 0.042 0.000 0.764 62 N CB -1.562 36.944 38.487 0.031 0.000 1.122 62 N HN 0.899 nan 8.380 nan 0.000 0.561 63 M N 0.985 120.617 119.600 0.053 0.000 2.146 63 M HA 0.141 4.618 4.480 -0.005 0.000 0.357 63 M C -0.064 176.282 176.300 0.076 0.000 1.261 63 M CA -0.305 55.027 55.300 0.054 0.000 1.106 63 M CB 0.482 33.110 32.600 0.047 0.000 1.612 63 M HN -0.048 nan 8.290 nan 0.000 0.470 64 K N 2.733 123.175 120.400 0.070 0.000 2.436 64 K HA -0.073 4.244 4.320 -0.005 0.000 0.275 64 K C 0.669 177.355 176.600 0.144 0.000 0.999 64 K CA 0.071 56.418 56.287 0.101 0.000 0.980 64 K CB 0.473 33.013 32.500 0.068 0.000 0.919 64 K HN 0.730 nan 8.250 nan 0.000 0.484 65 H N 1.977 121.126 119.070 0.133 0.000 2.357 65 H HA -0.223 4.330 4.556 -0.006 0.000 0.296 65 H C 1.858 177.245 175.328 0.098 0.000 1.108 65 H CA 2.743 58.880 56.048 0.149 0.000 1.273 65 H CB 0.200 30.134 29.762 0.286 0.000 1.367 65 H HN 0.735 nan 8.280 nan 0.000 0.498 66 S N -0.341 115.487 115.700 0.213 0.000 2.382 66 S HA -0.215 4.252 4.470 -0.005 0.000 0.228 66 S C 2.205 176.836 174.600 0.051 0.000 1.027 66 S CA 1.192 59.468 58.200 0.127 0.000 0.991 66 S CB -0.293 62.971 63.200 0.108 0.000 0.823 66 S HN 0.342 nan 8.310 nan 0.000 0.469 67 R N 2.608 123.134 120.500 0.044 0.000 2.083 67 R HA 0.085 4.422 4.340 -0.005 0.000 0.237 67 R C 2.422 178.722 176.300 0.000 0.000 1.137 67 R CA 1.782 57.896 56.100 0.023 0.000 0.951 67 R CB -1.442 28.876 30.300 0.029 0.000 0.851 67 R HN 0.433 nan 8.270 nan 0.000 0.434 68 A N 0.853 123.658 122.820 -0.026 0.000 1.903 68 A HA -0.197 4.120 4.320 -0.005 0.000 0.219 68 A C 2.067 179.613 177.584 -0.063 0.000 1.191 68 A CA 1.997 53.999 52.037 -0.058 0.000 0.638 68 A CB -0.692 18.229 19.000 -0.131 0.000 0.823 68 A HN 0.330 nan 8.150 nan 0.000 0.451 69 I N -0.502 120.013 120.570 -0.092 0.000 2.252 69 I HA -0.120 4.047 4.170 -0.005 0.000 0.245 69 I C 2.546 178.661 176.117 -0.004 0.000 1.102 69 I CA 1.495 62.761 61.300 -0.057 0.000 1.385 69 I CB -1.813 36.161 38.000 -0.043 0.000 1.064 69 I HN 0.466 nan 8.210 nan 0.000 0.414 70 E N 1.077 121.281 120.200 0.006 0.000 2.051 70 E HA -0.159 4.188 4.350 -0.005 0.000 0.192 70 E C 2.441 179.054 176.600 0.023 0.000 0.991 70 E CA 1.003 57.414 56.400 0.018 0.000 0.799 70 E CB -0.523 29.189 29.700 0.020 0.000 0.748 70 E HN 0.569 nan 8.360 nan 0.000 0.449 71 L N -0.337 120.897 121.223 0.019 0.000 2.079 71 L HA -0.131 4.206 4.340 -0.005 0.000 0.210 71 L C 2.689 179.582 176.870 0.038 0.000 1.081 71 L CA 1.507 56.361 54.840 0.023 0.000 0.752 71 L CB -0.437 41.631 42.059 0.016 0.000 0.896 71 L HN 0.305 nan 8.230 nan 0.000 0.433 72 I N -0.859 119.737 120.570 0.043 0.000 2.233 72 I HA -0.272 3.895 4.170 -0.005 0.000 0.243 72 I C 2.807 179.013 176.117 0.149 0.000 1.093 72 I CA 0.924 62.275 61.300 0.086 0.000 1.380 72 I CB -0.259 37.791 38.000 0.083 0.000 1.067 72 I HN 0.008 nan 8.210 nan 0.000 0.413 73 K N 0.307 120.765 120.400 0.096 0.000 2.063 73 K HA -0.131 4.187 4.320 -0.005 0.000 0.208 73 K C 1.674 178.317 176.600 0.072 0.000 1.048 73 K CA 1.442 57.776 56.287 0.077 0.000 0.928 73 K CB -0.731 31.791 32.500 0.037 0.000 0.713 73 K HN 0.416 nan 8.250 nan 0.000 0.442 74 N N -0.214 118.522 118.700 0.060 0.000 2.463 74 N HA 0.025 4.762 4.740 -0.005 0.000 0.181 74 N C 1.648 177.192 175.510 0.057 0.000 1.078 74 N CA 0.919 53.998 53.050 0.047 0.000 0.902 74 N CB -0.220 38.287 38.487 0.033 0.000 0.970 74 N HN 0.458 nan 8.380 nan 0.000 0.451 75 G N -0.279 108.569 108.800 0.080 0.000 2.744 75 G HA2 0.250 4.207 3.960 -0.005 0.000 0.211 75 G HA3 0.250 4.207 3.960 -0.005 0.000 0.211 75 G C 1.035 176.006 174.900 0.119 0.000 1.143 75 G CA 0.625 45.778 45.100 0.088 0.000 0.788 75 G HN 0.509 nan 8.290 nan 0.000 0.534 76 G N 0.122 108.997 108.800 0.125 0.000 2.536 76 G HA2 -0.350 3.608 3.960 -0.005 0.000 0.280 76 G HA3 -0.350 3.608 3.960 -0.005 0.000 0.280 76 G C 1.260 176.253 174.900 0.155 0.000 1.152 76 G CA 2.097 47.259 45.100 0.103 0.000 0.970 76 G HN 1.292 nan 8.290 nan 0.000 0.549 77 R N 0.306 120.881 120.500 0.125 0.000 2.307 77 R HA 0.645 4.982 4.340 -0.005 0.000 0.199 77 R C 1.248 177.725 176.300 0.295 0.000 1.000 77 R CA 2.160 58.341 56.100 0.134 0.000 1.023 77 R CB -1.539 28.803 30.300 0.069 0.000 0.908 77 R HN 2.027 nan 8.270 nan 0.000 0.473 78 R N -0.260 120.420 120.500 0.300 0.000 2.750 78 R HA 0.834 5.171 4.340 -0.005 0.000 0.281 78 R C -1.143 175.218 176.300 0.100 0.000 0.972 78 R CA -0.235 56.002 56.100 0.228 0.000 0.912 78 R CB 1.792 32.158 30.300 0.110 0.000 1.187 78 R HN 0.353 nan 8.270 nan 0.000 0.464 79 V N 1.153 120.948 119.914 -0.198 0.000 2.686 79 V HA 0.791 4.908 4.120 -0.005 0.000 0.306 79 V C -0.896 175.084 176.094 -0.190 0.000 1.065 79 V CA -0.724 61.382 62.300 -0.324 0.000 0.894 79 V CB 2.045 33.402 31.823 -0.778 0.000 1.004 79 V HN 0.952 nan 8.190 nan 0.000 0.424 80 R N 6.768 127.206 120.500 -0.104 0.000 2.387 80 R HA 0.771 5.108 4.340 -0.005 0.000 0.314 80 R C -1.406 174.858 176.300 -0.060 0.000 0.958 80 R CA -0.331 55.732 56.100 -0.063 0.000 0.846 80 R CB 0.980 31.264 30.300 -0.027 0.000 1.147 80 R HN 0.788 nan 8.270 nan 0.000 0.447 81 L N 4.328 125.509 121.223 -0.069 0.000 2.365 81 L HA 0.633 4.970 4.340 -0.005 0.000 0.273 81 L C -0.405 176.454 176.870 -0.018 0.000 1.000 81 L CA -0.891 53.901 54.840 -0.080 0.000 0.819 81 L CB 2.079 44.017 42.059 -0.201 0.000 1.284 81 L HN 0.664 nan 8.230 nan 0.000 0.418 82 F N 3.826 123.674 119.950 -0.170 0.000 2.444 82 F HA 0.698 5.225 4.527 -0.001 0.000 0.342 82 F C -1.063 174.590 175.800 -0.245 0.000 1.121 82 F CA -0.560 57.328 58.000 -0.186 0.000 0.997 82 F CB 1.118 40.064 39.000 -0.090 0.000 1.130 82 F HN 0.244 nan 8.300 nan 0.000 0.454 83 L N 4.607 125.231 121.223 -0.999 0.000 2.354 83 L HA 0.537 4.874 4.340 -0.005 0.000 0.264 83 L C -0.817 175.516 176.870 -0.895 0.000 1.008 83 L CA -0.934 53.356 54.840 -0.916 0.000 0.819 83 L CB 2.182 43.589 42.059 -1.087 0.000 1.339 83 L HN 0.343 nan 8.230 nan 0.000 0.420 84 K N 1.534 121.587 120.400 -0.577 0.000 2.307 84 K HA 0.586 4.903 4.320 -0.005 0.000 0.263 84 K C -0.294 176.095 176.600 -0.352 0.000 0.973 84 K CA -0.673 55.240 56.287 -0.623 0.000 0.846 84 K CB 1.331 33.508 32.500 -0.539 0.000 1.100 84 K HN 0.626 nan 8.250 nan 0.000 0.438 85 R N 1.491 121.830 120.500 -0.268 0.000 2.679 85 R HA 0.257 4.594 4.340 -0.005 0.000 0.269 85 R C 1.880 178.071 176.300 -0.182 0.000 1.076 85 R CA 0.670 56.696 56.100 -0.124 0.000 1.160 85 R CB 0.458 30.712 30.300 -0.077 0.000 1.054 85 R HN 0.931 nan 8.270 nan 0.000 0.507 86 G N 1.230 109.959 108.800 -0.119 0.000 2.450 86 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.220 86 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.220 86 G C 0.169 174.997 174.900 -0.120 0.000 1.130 86 G CA 0.649 45.678 45.100 -0.118 0.000 0.760 86 G HN 0.707 nan 8.290 nan 0.000 0.557 87 E N 0.581 120.714 120.200 -0.112 0.000 2.283 87 E HA 0.356 4.704 4.350 -0.005 0.000 0.271 87 E C -1.225 175.313 176.600 -0.104 0.000 1.031 87 E CA -0.373 55.972 56.400 -0.093 0.000 0.868 87 E CB 1.123 30.781 29.700 -0.070 0.000 1.094 87 E HN -0.085 nan 8.360 nan 0.000 0.401 88 T N 1.758 116.263 114.554 -0.082 0.000 2.794 88 T HA 0.305 4.652 4.350 -0.005 0.000 0.280 88 T C -0.402 174.252 174.700 -0.076 0.000 0.987 88 T CA -0.589 61.470 62.100 -0.070 0.000 0.993 88 T CB 1.303 70.132 68.868 -0.064 0.000 0.939 88 T HN 0.380 nan 8.240 nan 0.000 0.449 89 S N 2.097 117.761 115.700 -0.061 0.000 2.585 89 S HA 0.734 5.202 4.470 -0.005 0.000 0.277 89 S C 0.249 174.623 174.600 -0.377 0.000 1.241 89 S CA -0.760 57.392 58.200 -0.081 0.000 1.041 89 S CB 1.043 64.307 63.200 0.107 0.000 0.987 89 S HN 0.705 nan 8.310 nan 0.000 0.512 90 V N 0.000 119.672 119.914 -0.403 0.000 2.409 90 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 90 V CA 0.000 61.954 62.300 -0.577 0.000 1.235 90 V CB 0.000 31.654 31.823 -0.282 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556