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 3ggm_1_C DATA FIRST_RESID 0 DATA SEQUENCE MNVPDMILYN GKITTLDPSQ PEVSAIAITD GLITAVGGDE LLNSATEKTK DATA SEQUENCE KIDLKRKRAI PGLNDSHIHV IRGL 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 M HA 0.000 nan 4.480 nan 0.000 0.000 0 M C 0.000 176.299 176.300 -0.002 0.000 0.000 0 M CA 0.000 55.298 55.300 -0.002 0.000 0.000 0 M CB 0.000 32.598 32.600 -0.003 0.000 0.000 1 N N 3.569 122.267 118.700 -0.002 0.000 2.472 1 N HA 0.540 5.280 4.740 0.000 0.000 0.277 1 N C -1.825 173.684 175.510 -0.002 0.000 1.081 1 N CA -0.070 52.979 53.050 -0.001 0.000 0.973 1 N CB 1.378 39.865 38.487 -0.000 0.000 1.105 1 N HN 0.486 nan 8.380 nan 0.000 0.470 2 V N 5.670 125.583 119.914 -0.002 0.000 2.409 2 V HA 0.409 4.529 4.120 0.000 0.000 0.291 2 V C -1.963 174.131 176.094 0.000 0.000 1.020 2 V CA -1.475 60.823 62.300 -0.002 0.000 0.848 2 V CB 1.600 33.421 31.823 -0.003 0.000 0.990 2 V HN 0.676 nan 8.190 nan 0.000 0.430 3 P HA 0.230 nan 4.420 nan 0.000 0.274 3 P C -0.211 177.093 177.300 0.007 0.000 1.231 3 P CA -0.164 62.939 63.100 0.005 0.000 0.790 3 P CB 1.401 33.105 31.700 0.008 0.000 0.951 4 D N 0.577 120.982 120.400 0.008 0.000 2.194 4 D HA 0.031 4.671 4.640 0.000 0.000 0.204 4 D C 0.875 177.183 176.300 0.015 0.000 0.964 4 D CA 1.548 55.553 54.000 0.009 0.000 0.846 4 D CB 0.297 41.102 40.800 0.008 0.000 0.962 4 D HN 0.365 nan 8.370 nan 0.000 0.490 5 M N 0.184 119.796 119.600 0.019 0.000 2.470 5 M HA 0.404 4.884 4.480 0.000 0.000 0.285 5 M C -2.085 174.239 176.300 0.040 0.000 1.213 5 M CA -0.480 54.838 55.300 0.030 0.000 0.901 5 M CB 2.788 35.404 32.600 0.027 0.000 1.718 5 M HN -0.306 nan 8.290 nan 0.000 0.469 6 I N 5.100 125.710 120.570 0.067 0.000 2.478 6 I HA 0.375 4.545 4.170 0.000 0.000 0.287 6 I C -1.301 174.916 176.117 0.166 0.000 1.042 6 I CA -0.641 60.716 61.300 0.095 0.000 1.067 6 I CB 2.005 40.051 38.000 0.077 0.000 1.233 6 I HN 0.598 nan 8.210 nan 0.000 0.431 7 L N 7.423 128.721 121.223 0.126 0.000 2.272 7 L HA 0.492 4.832 4.340 0.000 0.000 0.289 7 L C -0.777 176.177 176.870 0.139 0.000 1.032 7 L CA -0.757 54.137 54.840 0.089 0.000 0.810 7 L CB 0.674 42.745 42.059 0.021 0.000 1.205 7 L HN 0.522 nan 8.230 nan 0.000 0.422 8 Y N 1.204 121.503 120.300 -0.002 0.000 2.665 8 Y HA 0.490 5.040 4.550 0.000 0.000 0.336 8 Y C 0.399 176.298 175.900 -0.001 0.000 1.085 8 Y CA -2.066 56.033 58.100 -0.001 0.000 1.096 8 Y CB 0.740 39.200 38.460 -0.001 0.000 1.301 8 Y HN 0.604 nan 8.280 nan 0.000 0.493 9 N N -0.620 118.133 118.700 0.089 0.000 2.738 9 N HA -0.103 4.637 4.740 0.000 0.000 0.249 9 N C -0.710 174.763 175.510 -0.062 0.000 1.047 9 N CA 1.029 54.081 53.050 0.004 0.000 0.707 9 N CB -1.095 37.363 38.487 -0.049 0.000 0.937 9 N HN 1.403 nan 8.380 nan 0.000 0.545 10 G N -0.444 108.339 108.800 -0.030 0.000 3.176 10 G HA2 0.723 4.683 3.960 0.000 0.000 0.272 10 G HA3 0.723 4.683 3.960 0.000 0.000 0.272 10 G C -1.253 173.640 174.900 -0.012 0.000 1.349 10 G CA -0.801 44.278 45.100 -0.035 0.000 0.953 10 G HN 0.201 nan 8.290 nan 0.000 0.559 11 K N 0.230 120.622 120.400 -0.013 0.000 2.483 11 K HA 0.553 4.873 4.320 0.000 0.000 0.256 11 K C -1.263 175.334 176.600 -0.005 0.000 0.961 11 K CA -0.206 56.078 56.287 -0.005 0.000 0.873 11 K CB 2.050 34.546 32.500 -0.007 0.000 1.107 11 K HN 0.286 nan 8.250 nan 0.000 0.432 12 I N 1.915 122.486 120.570 0.000 0.000 2.499 12 I HA 0.203 4.373 4.170 0.000 0.000 0.288 12 I C -0.270 175.849 176.117 0.003 0.000 1.048 12 I CA -0.776 60.525 61.300 0.001 0.000 1.062 12 I CB 2.364 40.366 38.000 0.004 0.000 1.238 12 I HN 0.435 nan 8.210 nan 0.000 0.426 13 T N 2.906 117.461 114.554 0.001 0.000 2.889 13 T HA 0.244 4.594 4.350 0.000 0.000 0.291 13 T C 1.040 175.741 174.700 0.003 0.000 0.995 13 T CA -0.276 61.825 62.100 0.002 0.000 1.092 13 T CB 1.297 70.165 68.868 0.000 0.000 0.954 13 T HN 0.853 nan 8.240 nan 0.000 0.506 14 T N -0.042 114.514 114.554 0.003 0.000 2.964 14 T HA 0.237 4.587 4.350 0.000 0.000 0.249 14 T C 1.079 175.781 174.700 0.003 0.000 1.000 14 T CA -0.310 61.793 62.100 0.004 0.000 0.992 14 T CB -0.230 68.641 68.868 0.005 0.000 1.087 14 T HN 0.531 nan 8.240 nan 0.000 0.489 15 L N 0.889 122.113 121.223 0.003 0.000 4.560 15 L HA -0.115 4.225 4.340 0.000 0.000 0.415 15 L C -0.493 176.379 176.870 0.003 0.000 1.123 15 L CA 0.670 55.512 54.840 0.003 0.000 0.991 15 L CB -1.707 40.353 42.059 0.003 0.000 2.127 15 L HN 0.473 nan 8.230 nan 0.000 0.765 16 D N 0.540 120.942 120.400 0.003 0.000 2.412 16 D HA 0.313 4.953 4.640 0.000 0.000 0.224 16 D C -1.367 174.934 176.300 0.003 0.000 1.093 16 D CA -1.898 52.104 54.000 0.003 0.000 0.850 16 D CB 1.621 42.423 40.800 0.004 0.000 1.046 16 D HN -0.103 nan 8.370 nan 0.000 0.507 17 P HA -0.129 nan 4.420 nan 0.000 0.218 17 P C 1.158 178.459 177.300 0.003 0.000 1.146 17 P CA 0.952 64.053 63.100 0.002 0.000 0.820 17 P CB 0.394 32.095 31.700 0.002 0.000 0.778 18 S N -0.973 114.729 115.700 0.003 0.000 2.402 18 S HA -0.118 4.352 4.470 0.000 0.000 0.229 18 S C 0.849 175.451 174.600 0.003 0.000 1.021 18 S CA 0.943 59.145 58.200 0.003 0.000 0.974 18 S CB -0.555 62.647 63.200 0.003 0.000 0.800 18 S HN 0.429 nan 8.310 nan 0.000 0.484 19 Q N -0.468 119.335 119.800 0.004 0.000 3.550 19 Q HA 0.283 4.623 4.340 0.000 0.000 0.206 19 Q C -2.732 173.270 176.000 0.005 0.000 0.891 19 Q CA -1.529 54.276 55.803 0.005 0.000 0.737 19 Q CB 1.149 29.890 28.738 0.006 0.000 1.417 19 Q HN 0.047 nan 8.270 nan 0.000 0.460 20 P HA -0.194 nan 4.420 nan 0.000 0.220 20 P C -0.222 177.080 177.300 0.004 0.000 1.148 20 P CA 1.240 64.342 63.100 0.004 0.000 0.803 20 P CB 0.601 32.302 31.700 0.003 0.000 0.782 21 E N 0.000 120.203 120.200 0.005 0.000 2.292 21 E HA 0.422 4.772 4.350 0.000 0.000 0.272 21 E C -1.088 175.517 176.600 0.008 0.000 0.881 21 E CA -0.883 55.520 56.400 0.005 0.000 0.754 21 E CB 2.766 32.468 29.700 0.004 0.000 1.201 21 E HN -0.191 nan 8.360 nan 0.000 0.425 22 V N 0.175 120.095 119.914 0.010 0.000 3.167 22 V HA 0.584 4.704 4.120 0.000 0.000 0.310 22 V C 0.255 176.360 176.094 0.017 0.000 1.207 22 V CA -0.084 62.224 62.300 0.015 0.000 1.059 22 V CB 1.547 33.379 31.823 0.016 0.000 1.079 22 V HN 0.712 nan 8.190 nan 0.000 0.446 23 S N -0.720 114.996 115.700 0.027 0.000 2.540 23 S HA 0.764 5.234 4.470 0.000 0.000 0.222 23 S C 0.433 175.064 174.600 0.052 0.000 1.008 23 S CA 0.351 58.571 58.200 0.033 0.000 0.939 23 S CB 0.343 63.568 63.200 0.041 0.000 0.865 23 S HN 2.061 nan 8.310 nan 0.000 0.499 24 A N 0.839 123.693 122.820 0.056 0.000 2.539 24 A HA 0.846 5.166 4.320 0.000 0.000 0.296 24 A C -1.339 176.276 177.584 0.052 0.000 1.073 24 A CA -0.753 51.331 52.037 0.078 0.000 0.700 24 A CB 1.422 20.489 19.000 0.111 0.000 1.296 24 A HN 0.555 nan 8.150 nan 0.000 0.405 25 I N 0.322 120.925 120.570 0.055 0.000 2.802 25 I HA 0.727 4.897 4.170 0.000 0.000 0.298 25 I C -0.495 175.647 176.117 0.041 0.000 1.176 25 I CA -0.804 60.518 61.300 0.037 0.000 1.025 25 I CB 2.074 40.089 38.000 0.025 0.000 1.243 25 I HN 0.957 nan 8.210 nan 0.000 0.424 26 A N 7.712 130.549 122.820 0.028 0.000 2.330 26 A HA 0.819 5.139 4.320 0.000 0.000 0.327 26 A C -1.128 176.467 177.584 0.018 0.000 1.155 26 A CA -0.533 51.519 52.037 0.025 0.000 0.803 26 A CB 1.014 20.024 19.000 0.017 0.000 1.208 26 A HN 0.603 nan 8.150 nan 0.000 0.477 27 I N 1.670 122.251 120.570 0.018 0.000 2.465 27 I HA 0.450 4.620 4.170 0.000 0.000 0.291 27 I C -0.541 175.582 176.117 0.010 0.000 1.014 27 I CA -0.244 61.064 61.300 0.013 0.000 1.093 27 I CB 2.513 40.521 38.000 0.013 0.000 1.267 27 I HN 0.575 nan 8.210 nan 0.000 0.431 28 T N 3.586 118.145 114.554 0.007 0.000 2.881 28 T HA 0.221 4.571 4.350 0.000 0.000 0.291 28 T C -0.544 174.159 174.700 0.004 0.000 0.990 28 T CA -0.495 61.608 62.100 0.006 0.000 0.976 28 T CB 1.099 69.970 68.868 0.004 0.000 0.970 28 T HN 0.654 nan 8.240 nan 0.000 0.438 29 D N 2.401 122.803 120.400 0.004 0.000 2.686 29 D HA -0.213 4.428 4.640 0.000 0.000 0.235 29 D C 1.317 177.618 176.300 0.002 0.000 1.160 29 D CA 1.789 55.790 54.000 0.002 0.000 0.645 29 D CB -1.262 39.539 40.800 0.002 0.000 1.039 29 D HN 1.296 nan 8.370 nan 0.000 0.423 30 G N -1.273 107.528 108.800 0.002 0.000 2.184 30 G HA2 -0.328 3.632 3.960 0.000 0.000 0.264 30 G HA3 -0.328 3.632 3.960 0.000 0.000 0.264 30 G C 0.296 175.197 174.900 0.002 0.000 0.975 30 G CA 0.618 45.719 45.100 0.001 0.000 0.642 30 G HN 0.495 nan 8.290 nan 0.000 0.536 31 L N 1.088 122.313 121.223 0.003 0.000 2.334 31 L HA 0.585 4.925 4.340 0.000 0.000 0.276 31 L C 0.474 177.347 176.870 0.005 0.000 1.014 31 L CA -1.547 53.295 54.840 0.003 0.000 0.815 31 L CB 1.519 43.580 42.059 0.003 0.000 1.268 31 L HN -0.125 nan 8.230 nan 0.000 0.428 32 I N 1.835 122.408 120.570 0.005 0.000 2.505 32 I HA 0.022 4.192 4.170 0.000 0.000 0.287 32 I C 1.357 177.477 176.117 0.006 0.000 1.104 32 I CA 0.350 61.654 61.300 0.007 0.000 1.387 32 I CB 0.628 38.633 38.000 0.007 0.000 1.404 32 I HN 0.749 nan 8.210 nan 0.000 0.528 33 T N 2.011 116.569 114.554 0.007 0.000 3.023 33 T HA 0.590 4.940 4.350 0.000 0.000 0.253 33 T C 0.476 175.180 174.700 0.006 0.000 1.038 33 T CA 0.051 62.155 62.100 0.006 0.000 0.962 33 T CB 0.470 69.340 68.868 0.005 0.000 1.018 33 T HN 0.671 nan 8.240 nan 0.000 0.521 34 A N 0.846 123.671 122.820 0.008 0.000 2.594 34 A HA 0.699 5.019 4.320 0.000 0.000 0.296 34 A C -1.210 176.381 177.584 0.012 0.000 1.061 34 A CA -0.657 51.386 52.037 0.009 0.000 0.689 34 A CB 1.473 20.477 19.000 0.008 0.000 1.280 34 A HN 1.006 nan 8.150 nan 0.000 0.406 35 V N -0.926 118.995 119.914 0.012 0.000 2.888 35 V HA 1.058 5.178 4.120 0.000 0.000 0.309 35 V C 0.187 176.290 176.094 0.014 0.000 1.114 35 V CA 0.316 62.625 62.300 0.015 0.000 0.940 35 V CB 1.001 32.831 31.823 0.012 0.000 1.021 35 V HN 2.703 nan 8.190 nan 0.000 0.426 36 G N 1.938 110.750 108.800 0.019 0.000 2.534 36 G HA2 0.616 4.576 3.960 0.000 0.000 0.142 36 G HA3 0.616 4.576 3.960 0.000 0.000 0.142 36 G C -0.080 174.836 174.900 0.026 0.000 1.178 36 G CA 0.408 45.518 45.100 0.018 0.000 1.037 36 G HN 1.591 nan 8.290 nan 0.000 0.474 37 G N -1.275 107.538 108.800 0.023 0.000 2.990 37 G HA2 0.489 4.449 3.960 0.000 0.000 0.208 37 G HA3 0.489 4.449 3.960 0.000 0.000 0.208 37 G C 0.239 175.157 174.900 0.030 0.000 1.334 37 G CA 0.806 45.925 45.100 0.031 0.000 1.024 37 G HN 0.363 nan 8.290 nan 0.000 0.574 38 D N 0.567 120.983 120.400 0.027 0.000 2.265 38 D HA -0.127 4.513 4.640 0.000 0.000 0.208 38 D C 2.359 178.641 176.300 -0.031 0.000 0.977 38 D CA 1.173 55.172 54.000 -0.002 0.000 0.871 38 D CB 0.058 40.855 40.800 -0.005 0.000 0.925 38 D HN 0.645 nan 8.370 nan 0.000 0.485 39 E N 1.008 121.198 120.200 -0.015 0.000 2.267 39 E HA -0.185 4.165 4.350 0.000 0.000 0.197 39 E C 1.988 178.573 176.600 -0.025 0.000 0.998 39 E CA 0.404 56.791 56.400 -0.021 0.000 0.830 39 E CB -0.506 29.188 29.700 -0.010 0.000 0.751 39 E HN 0.225 nan 8.360 nan 0.000 0.491 40 L N 0.940 122.152 121.223 -0.019 0.000 2.131 40 L HA -0.096 4.244 4.340 0.000 0.000 0.210 40 L C 2.563 179.410 176.870 -0.039 0.000 1.092 40 L CA 1.190 56.020 54.840 -0.017 0.000 0.759 40 L CB -0.600 41.461 42.059 0.003 0.000 0.903 40 L HN 0.139 nan 8.230 nan 0.000 0.435 41 L N -0.681 120.496 121.223 -0.076 0.000 2.265 41 L HA -0.203 4.137 4.340 0.000 0.000 0.215 41 L C 1.929 178.751 176.870 -0.081 0.000 1.117 41 L CA 0.542 55.312 54.840 -0.117 0.000 0.782 41 L CB -0.645 41.284 42.059 -0.216 0.000 0.914 41 L HN 0.364 nan 8.230 nan 0.000 0.441 42 N N -0.315 118.350 118.700 -0.058 0.000 2.453 42 N HA -0.123 4.617 4.740 0.000 0.000 0.183 42 N C 1.995 177.486 175.510 -0.032 0.000 1.041 42 N CA 1.451 54.475 53.050 -0.043 0.000 0.900 42 N CB -0.079 38.388 38.487 -0.032 0.000 0.961 42 N HN 0.393 nan 8.380 nan 0.000 0.443 43 S N -0.819 114.863 115.700 -0.029 0.000 2.558 43 S HA 0.303 4.773 4.470 0.000 0.000 0.217 43 S C 0.875 175.463 174.600 -0.020 0.000 0.975 43 S CA -0.386 57.802 58.200 -0.020 0.000 0.912 43 S CB 0.113 63.305 63.200 -0.014 0.000 0.776 43 S HN 0.250 nan 8.310 nan 0.000 0.526 44 A N 1.914 124.717 122.820 -0.029 0.000 2.332 44 A HA 0.626 4.946 4.320 0.000 0.000 0.258 44 A C 0.634 178.205 177.584 -0.022 0.000 1.087 44 A CA -0.004 52.018 52.037 -0.025 0.000 0.802 44 A CB 0.366 19.344 19.000 -0.038 0.000 1.042 44 A HN 0.637 nan 8.150 nan 0.000 0.489 45 T N -1.951 112.594 114.554 -0.016 0.000 2.858 45 T HA 0.460 4.810 4.350 0.000 0.000 0.285 45 T C 0.553 175.247 174.700 -0.011 0.000 1.052 45 T CA -0.291 61.801 62.100 -0.013 0.000 1.009 45 T CB 1.014 69.877 68.868 -0.008 0.000 1.241 45 T HN 0.587 nan 8.240 nan 0.000 0.542 46 E N 0.049 120.244 120.200 -0.008 0.000 2.273 46 E HA -0.139 4.211 4.350 0.000 0.000 0.198 46 E C 1.632 178.231 176.600 -0.002 0.000 1.002 46 E CA 1.059 57.456 56.400 -0.005 0.000 0.828 46 E CB -0.103 29.595 29.700 -0.004 0.000 0.747 46 E HN 0.536 nan 8.360 nan 0.000 0.491 47 K N 0.166 120.565 120.400 -0.001 0.000 2.418 47 K HA 0.032 4.352 4.320 0.000 0.000 0.195 47 K C 0.334 176.936 176.600 0.004 0.000 1.035 47 K CA 0.349 56.637 56.287 0.002 0.000 1.003 47 K CB 0.388 32.889 32.500 0.001 0.000 0.793 47 K HN -0.051 nan 8.250 nan 0.000 0.494 48 T N 2.193 116.749 114.554 0.002 0.000 2.794 48 T HA 0.146 4.496 4.350 0.000 0.000 0.296 48 T C -0.175 174.534 174.700 0.015 0.000 0.949 48 T CA -0.202 61.901 62.100 0.006 0.000 1.101 48 T CB 0.852 69.720 68.868 0.000 0.000 0.905 48 T HN -0.125 nan 8.240 nan 0.000 0.516 49 K N 3.417 123.831 120.400 0.023 0.000 2.276 49 K HA 0.298 4.618 4.320 0.000 0.000 0.285 49 K C 0.013 176.650 176.600 0.060 0.000 1.062 49 K CA -0.150 56.159 56.287 0.035 0.000 0.918 49 K CB 0.604 33.122 32.500 0.030 0.000 1.055 49 K HN 0.401 nan 8.250 nan 0.000 0.477 50 K N 3.382 123.834 120.400 0.087 0.000 2.235 50 K HA 0.465 4.785 4.320 0.000 0.000 0.266 50 K C -0.507 176.238 176.600 0.243 0.000 0.980 50 K CA -0.390 56.004 56.287 0.178 0.000 0.849 50 K CB 1.294 33.871 32.500 0.127 0.000 1.098 50 K HN 0.393 nan 8.250 nan 0.000 0.445 51 I N 1.942 122.655 120.570 0.239 0.000 2.418 51 I HA 0.099 4.269 4.170 0.000 0.000 0.287 51 I C -0.536 175.398 176.117 -0.306 0.000 1.008 51 I CA -0.842 60.481 61.300 0.038 0.000 1.104 51 I CB 1.688 39.683 38.000 -0.007 0.000 1.264 51 I HN 0.539 nan 8.210 nan 0.000 0.438 52 D N 6.698 126.826 120.400 -0.454 0.000 2.338 52 D HA 0.159 4.799 4.640 0.000 0.000 0.255 52 D C 0.806 176.851 176.300 -0.425 0.000 1.237 52 D CA 0.104 53.608 54.000 -0.828 0.000 0.883 52 D CB 1.246 41.803 40.800 -0.406 0.000 1.087 52 D HN 0.467 nan 8.370 nan 0.000 0.485 53 L N 3.378 124.355 121.223 -0.409 0.000 2.551 53 L HA -0.018 4.322 4.340 0.000 0.000 0.228 53 L C 1.170 177.952 176.870 -0.147 0.000 1.153 53 L CA 0.204 54.920 54.840 -0.207 0.000 0.851 53 L CB -0.394 41.572 42.059 -0.156 0.000 0.959 53 L HN 0.491 nan 8.230 nan 0.000 0.451 54 K N 0.708 121.010 120.400 -0.164 0.000 3.077 54 K HA -0.241 4.079 4.320 0.000 0.000 0.264 54 K C 0.007 176.568 176.600 -0.064 0.000 1.008 54 K CA 0.105 56.334 56.287 -0.097 0.000 0.740 54 K CB -0.800 31.655 32.500 -0.075 0.000 1.273 54 K HN 0.220 nan 8.250 nan 0.000 0.477 55 R N -2.761 117.701 120.500 -0.063 0.000 3.954 55 R HA -0.156 4.184 4.340 0.000 0.000 0.422 55 R C -0.291 175.989 176.300 -0.034 0.000 1.091 55 R CA 1.601 57.678 56.100 -0.038 0.000 1.168 55 R CB -1.907 28.379 30.300 -0.024 0.000 1.752 55 R HN 0.520 nan 8.270 nan 0.000 0.547 56 K N 1.198 121.572 120.400 -0.044 0.000 2.258 56 K HA 0.187 4.507 4.320 0.000 0.000 0.264 56 K C 0.747 177.329 176.600 -0.030 0.000 1.007 56 K CA -0.439 55.827 56.287 -0.035 0.000 0.941 56 K CB 0.632 33.108 32.500 -0.041 0.000 0.966 56 K HN 0.089 nan 8.250 nan 0.000 0.480 57 R N 1.287 121.774 120.500 -0.022 0.000 2.267 57 R HA 0.228 4.568 4.340 0.000 0.000 0.319 57 R C -1.089 175.199 176.300 -0.018 0.000 1.067 57 R CA -0.159 55.931 56.100 -0.017 0.000 0.936 57 R CB 0.564 30.857 30.300 -0.012 0.000 1.006 57 R HN 0.651 nan 8.270 nan 0.000 0.452 58 A N 6.568 129.377 122.820 -0.018 0.000 2.276 58 A HA 0.495 4.815 4.320 0.000 0.000 0.316 58 A C -0.471 177.106 177.584 -0.012 0.000 1.229 58 A CA -0.747 51.279 52.037 -0.017 0.000 0.851 58 A CB 0.492 19.480 19.000 -0.019 0.000 1.165 58 A HN 0.790 nan 8.150 nan 0.000 0.513 59 I N 3.233 123.796 120.570 -0.012 0.000 2.465 59 I HA 0.326 4.496 4.170 0.000 0.000 0.291 59 I C -2.086 174.025 176.117 -0.009 0.000 1.014 59 I CA -1.975 59.320 61.300 -0.009 0.000 1.093 59 I CB 1.935 39.929 38.000 -0.009 0.000 1.267 59 I HN 0.501 nan 8.210 nan 0.000 0.431 60 P HA 0.134 nan 4.420 nan 0.000 0.266 60 P C 0.159 177.452 177.300 -0.011 0.000 1.195 60 P CA -0.199 62.897 63.100 -0.008 0.000 0.768 60 P CB 0.419 32.117 31.700 -0.004 0.000 0.838 61 G N 2.107 110.899 108.800 -0.014 0.000 2.491 61 G HA2 0.175 4.135 3.960 0.000 0.000 0.242 61 G HA3 0.175 4.135 3.960 0.000 0.000 0.242 61 G C -0.324 174.565 174.900 -0.018 0.000 1.266 61 G CA -0.678 44.410 45.100 -0.020 0.000 0.844 61 G HN 0.630 nan 8.290 nan 0.000 0.571 62 L N 2.894 124.105 121.223 -0.021 0.000 2.456 62 L HA 0.147 4.487 4.340 0.000 0.000 0.277 62 L C -0.343 176.516 176.870 -0.019 0.000 1.124 62 L CA -0.497 54.334 54.840 -0.014 0.000 0.880 62 L CB 0.060 42.112 42.059 -0.012 0.000 1.192 62 L HN 0.690 nan 8.230 nan 0.000 0.463 63 N N 3.582 122.277 118.700 -0.009 0.000 2.573 63 N HA 0.294 5.034 4.740 0.000 0.000 0.262 63 N C -1.643 173.869 175.510 0.003 0.000 1.029 63 N CA -0.691 52.352 53.050 -0.012 0.000 0.882 63 N CB 1.904 40.382 38.487 -0.016 0.000 1.204 63 N HN 0.486 nan 8.380 nan 0.000 0.519 64 D N 0.247 120.654 120.400 0.011 0.000 2.819 64 D HA 0.248 4.888 4.640 0.000 0.000 0.232 64 D C 0.961 177.255 176.300 -0.009 0.000 1.160 64 D CA -0.606 53.417 54.000 0.038 0.000 0.858 64 D CB 1.892 42.753 40.800 0.102 0.000 1.610 64 D HN 0.322 nan 8.370 nan 0.000 0.481 65 S N 1.755 117.390 115.700 -0.109 0.000 2.440 65 S HA -0.225 4.245 4.470 0.000 0.000 0.238 65 S C 1.013 175.436 174.600 -0.294 0.000 1.010 65 S CA 1.109 59.161 58.200 -0.247 0.000 0.972 65 S CB -0.486 62.483 63.200 -0.386 0.000 0.774 65 S HN 0.629 nan 8.310 nan 0.000 0.501 66 H N 0.272 119.353 119.070 0.018 0.000 2.539 66 H HA 0.455 5.011 4.556 0.000 0.000 0.269 66 H C -0.089 175.257 175.328 0.031 0.000 0.980 66 H CA -0.150 55.911 56.048 0.022 0.000 1.152 66 H CB 0.182 29.953 29.762 0.015 0.000 1.407 66 H HN 0.337 nan 8.280 nan 0.000 0.564 67 I N 0.675 121.314 120.570 0.115 0.000 2.509 67 I HA 0.166 4.336 4.170 0.000 0.000 0.293 67 I C -0.505 175.661 176.117 0.082 0.000 1.020 67 I CA -0.795 60.561 61.300 0.094 0.000 1.088 67 I CB 1.545 39.585 38.000 0.065 0.000 1.267 67 I HN 0.221 nan 8.210 nan 0.000 0.430 68 H N 5.098 124.179 119.070 0.018 0.000 2.587 68 H HA 0.583 5.139 4.556 -0.000 0.000 0.325 68 H C -1.327 174.006 175.328 0.009 0.000 1.012 68 H CA -0.441 55.612 56.048 0.009 0.000 1.213 68 H CB 1.463 31.229 29.762 0.006 0.000 1.431 68 H HN 0.286 nan 8.280 nan 0.000 0.492 69 V N 7.715 127.395 119.914 -0.389 0.000 2.408 69 V HA 0.125 4.245 4.120 0.000 0.000 0.267 69 V C 0.548 176.490 176.094 -0.253 0.000 1.047 69 V CA -0.485 61.688 62.300 -0.212 0.000 0.937 69 V CB 0.440 32.171 31.823 -0.154 0.000 0.999 69 V HN 0.738 nan 8.190 nan 0.000 0.472 70 I N 6.673 127.242 120.570 -0.000 0.000 2.517 70 I HA 0.220 4.390 4.170 0.000 0.000 0.285 70 I C 1.251 177.379 176.117 0.018 0.000 1.106 70 I CA -0.028 61.325 61.300 0.088 0.000 1.402 70 I CB 0.484 38.552 38.000 0.112 0.000 1.399 70 I HN 0.574 nan 8.210 nan 0.000 0.535 71 R N 4.592 125.103 120.500 0.019 0.000 2.335 71 R HA 0.138 4.478 4.340 0.000 0.000 0.210 71 R C 1.790 178.100 176.300 0.017 0.000 0.892 71 R CA 0.326 56.427 56.100 0.002 0.000 1.048 71 R CB 0.040 30.331 30.300 -0.015 0.000 1.067 71 R HN 0.819 nan 8.270 nan 0.000 0.524 72 G N 1.082 109.903 108.800 0.035 0.000 2.776 72 G HA2 0.007 3.967 3.960 0.000 0.000 0.209 72 G HA3 0.007 3.967 3.960 0.000 0.000 0.209 72 G C 0.769 175.680 174.900 0.020 0.000 1.145 72 G CA 0.178 45.295 45.100 0.028 0.000 0.791 72 G HN 0.041 nan 8.290 nan 0.000 0.530 73 L N 0.000 121.234 121.223 0.018 0.000 0.000 73 L HA 0.000 4.340 4.340 0.000 0.000 0.000 73 L CA 0.000 54.848 54.840 0.013 0.000 0.000 73 L CB 0.000 42.067 42.059 0.014 0.000 0.000 73 L HN 0.000 nan 8.230 nan 0.000 0.000