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 2a7t_1_B DATA FIRST_RESID 1 DATA SEQUENCE GEDGYIADGD NcTYIcTFNN YcHALcTDKK GDSGAcDWWV PYGVVcWcED DATA SEQUENCE LPTPVPIRGS GKcR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.862 174.900 -0.064 0.000 0.946 1 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 2 E N 0.623 120.769 120.200 -0.090 0.000 2.450 2 E HA 0.797 5.144 4.350 -0.006 0.000 0.272 2 E C -1.596 174.917 176.600 -0.145 0.000 0.967 2 E CA -1.029 55.320 56.400 -0.084 0.000 0.818 2 E CB 2.404 32.063 29.700 -0.068 0.000 1.401 2 E HN 0.211 nan 8.360 nan 0.000 0.450 3 D N -1.636 118.687 120.400 -0.128 0.000 2.601 3 D HA 0.769 5.406 4.640 -0.006 0.000 0.230 3 D C -0.514 175.663 176.300 -0.205 0.000 1.106 3 D CA 0.232 54.089 54.000 -0.239 0.000 0.873 3 D CB 1.966 42.750 40.800 -0.026 0.000 1.515 3 D HN 0.839 nan 8.370 nan 0.000 0.468 4 G N -0.394 108.110 108.800 -0.492 0.000 2.356 4 G HA2 0.114 4.071 3.960 -0.006 0.000 0.288 4 G HA3 0.114 4.071 3.960 -0.006 0.000 0.288 4 G C -1.836 172.755 174.900 -0.514 0.000 1.302 4 G CA -1.032 43.868 45.100 -0.334 0.000 0.887 4 G HN 0.300 nan 8.290 nan 0.000 0.521 5 Y N 0.550 120.911 120.300 0.100 0.000 2.452 5 Y HA 0.489 5.035 4.550 -0.006 0.000 0.348 5 Y C 1.466 177.366 175.900 -0.000 0.000 0.985 5 Y CA -0.449 57.707 58.100 0.094 0.000 1.214 5 Y CB 1.075 39.635 38.460 0.166 0.000 1.136 5 Y HN 0.602 nan 8.280 nan 0.000 0.523 6 I N 3.274 123.894 120.570 0.083 0.000 2.872 6 I HA 0.245 4.411 4.170 -0.006 0.000 0.291 6 I C 0.032 176.266 176.117 0.195 0.000 1.216 6 I CA 0.455 61.781 61.300 0.043 0.000 1.424 6 I CB 0.299 38.250 38.000 -0.082 0.000 1.351 6 I HN 0.771 nan 8.210 nan 0.000 0.592 7 A N 5.093 128.023 122.820 0.184 0.000 2.602 7 A HA 0.546 4.863 4.320 -0.006 0.000 0.290 7 A C -1.347 176.360 177.584 0.204 0.000 1.114 7 A CA -0.682 51.480 52.037 0.208 0.000 0.683 7 A CB 1.077 20.108 19.000 0.051 0.000 1.281 7 A HN 0.762 nan 8.150 nan 0.000 0.416 8 D N -0.320 120.145 120.400 0.108 0.000 2.451 8 D HA 0.422 5.058 4.640 -0.006 0.000 0.259 8 D C 1.173 177.490 176.300 0.028 0.000 1.201 8 D CA 0.227 54.274 54.000 0.078 0.000 1.028 8 D CB 0.191 40.988 40.800 -0.006 0.000 1.095 8 D HN 0.637 nan 8.370 nan 0.000 0.539 9 G N -1.372 107.441 108.800 0.021 0.000 2.807 9 G HA2 -0.072 3.884 3.960 -0.006 0.000 0.207 9 G HA3 -0.072 3.884 3.960 -0.006 0.000 0.207 9 G C 0.153 175.050 174.900 -0.004 0.000 1.151 9 G CA 0.080 45.185 45.100 0.008 0.000 0.800 9 G HN 0.397 nan 8.290 nan 0.000 0.523 10 D N -0.377 120.014 120.400 -0.015 0.000 2.440 10 D HA 0.082 4.718 4.640 -0.006 0.000 0.216 10 D C 0.874 177.156 176.300 -0.029 0.000 1.150 10 D CA -0.432 53.555 54.000 -0.022 0.000 0.832 10 D CB 0.023 40.805 40.800 -0.031 0.000 0.992 10 D HN 0.133 nan 8.370 nan 0.000 0.502 11 N N -0.113 118.569 118.700 -0.029 0.000 2.754 11 N HA -0.187 4.549 4.740 -0.006 0.000 0.248 11 N C -1.463 174.004 175.510 -0.072 0.000 1.093 11 N CA 0.324 53.350 53.050 -0.041 0.000 0.699 11 N CB -1.654 36.815 38.487 -0.030 0.000 1.016 11 N HN 0.150 nan 8.380 nan 0.000 0.552 12 c N 0.349 118.898 118.600 -0.085 0.000 2.379 12 c HA 0.747 5.314 4.570 -0.006 0.000 0.323 12 c C 1.171 175.169 174.090 -0.153 0.000 1.262 12 c CA -0.334 55.920 56.329 -0.125 0.000 1.581 12 c CB 0.630 43.054 42.510 -0.144 0.000 2.221 12 c HN 0.547 nan 8.230 nan 0.000 0.497 13 T N -0.165 114.311 114.554 -0.131 0.000 2.770 13 T HA 0.493 4.839 4.350 -0.006 0.000 0.281 13 T C -0.945 173.708 174.700 -0.078 0.000 0.981 13 T CA -0.144 61.943 62.100 -0.022 0.000 0.955 13 T CB 0.439 69.294 68.868 -0.021 0.000 1.060 13 T HN 0.536 nan 8.240 nan 0.000 0.531 14 Y N -0.347 119.996 120.300 0.071 0.000 2.328 14 Y HA 0.515 5.065 4.550 -0.001 0.000 0.337 14 Y C 0.083 176.080 175.900 0.161 0.000 0.966 14 Y CA -1.412 56.760 58.100 0.121 0.000 1.136 14 Y CB 0.740 39.281 38.460 0.133 0.000 1.170 14 Y HN 0.459 nan 8.280 nan 0.000 0.470 15 I N 4.599 125.320 120.570 0.251 0.000 2.618 15 I HA 0.073 4.239 4.170 -0.006 0.000 0.284 15 I C 0.468 176.744 176.117 0.265 0.000 1.146 15 I CA 0.322 61.735 61.300 0.188 0.000 1.425 15 I CB -0.298 37.757 38.000 0.092 0.000 1.383 15 I HN 0.744 nan 8.210 nan 0.000 0.562 16 c N 2.736 121.473 118.600 0.229 0.000 3.259 16 c HA 0.833 5.399 4.570 -0.006 0.000 0.328 16 c C 0.678 174.861 174.090 0.155 0.000 1.425 16 c CA -0.173 56.325 56.329 0.282 0.000 1.465 16 c CB 1.655 44.411 42.510 0.411 0.000 1.890 16 c HN 0.790 nan 8.230 nan 0.000 0.450 17 T N -0.992 113.663 114.554 0.169 0.000 3.434 17 T HA 0.332 4.678 4.350 -0.006 0.000 0.279 17 T C -0.491 174.162 174.700 -0.079 0.000 0.955 17 T CA 0.489 62.542 62.100 -0.078 0.000 1.048 17 T CB -0.117 68.541 68.868 -0.349 0.000 1.186 17 T HN 0.609 nan 8.240 nan 0.000 0.485 18 F N 2.185 122.300 119.950 0.274 0.000 2.492 18 F HA 0.531 5.055 4.527 -0.005 0.000 0.327 18 F C 1.253 177.177 175.800 0.206 0.000 1.079 18 F CA -1.322 56.817 58.000 0.232 0.000 0.967 18 F CB 0.766 39.872 39.000 0.176 0.000 1.169 18 F HN -0.172 nan 8.300 nan 0.000 0.472 19 N N 1.048 119.924 118.700 0.293 0.000 2.244 19 N HA -0.165 4.571 4.740 -0.006 0.000 0.183 19 N C 1.351 176.987 175.510 0.209 0.000 1.016 19 N CA 1.060 54.219 53.050 0.182 0.000 0.866 19 N CB -0.277 38.254 38.487 0.073 0.000 0.980 19 N HN 0.704 nan 8.380 nan 0.000 0.430 20 N N 0.136 118.976 118.700 0.233 0.000 2.104 20 N HA -0.200 4.537 4.740 -0.006 0.000 0.190 20 N C 1.711 177.353 175.510 0.221 0.000 1.024 20 N CA 0.987 54.149 53.050 0.187 0.000 0.853 20 N CB -0.155 38.409 38.487 0.129 0.000 1.008 20 N HN 0.285 nan 8.380 nan 0.000 0.424 21 Y N 0.164 120.555 120.300 0.152 0.000 2.314 21 Y HA -0.079 4.469 4.550 -0.005 0.000 0.293 21 Y C 2.030 177.993 175.900 0.105 0.000 1.129 21 Y CA 0.908 59.080 58.100 0.121 0.000 1.201 21 Y CB -0.565 37.988 38.460 0.156 0.000 0.999 21 Y HN 0.134 nan 8.280 nan 0.000 0.541 22 c N -0.224 118.362 118.600 -0.023 0.000 2.457 22 c HA -0.106 4.461 4.570 -0.006 0.000 0.278 22 c C 2.573 176.606 174.090 -0.095 0.000 1.309 22 c CA 1.503 57.748 56.329 -0.139 0.000 1.735 22 c CB -1.475 41.084 42.510 0.081 0.000 1.992 22 c HN 0.742 nan 8.230 nan 0.000 0.493 23 H N 1.242 120.273 119.070 -0.064 0.000 2.387 23 H HA -0.039 4.510 4.556 -0.011 0.000 0.299 23 H C 2.102 177.374 175.328 -0.095 0.000 1.090 23 H CA 2.015 58.030 56.048 -0.056 0.000 1.332 23 H CB -0.145 29.612 29.762 -0.009 0.000 1.386 23 H HN 0.382 nan 8.280 nan 0.000 0.516 24 A N 0.542 123.297 122.820 -0.108 0.000 1.832 24 A HA -0.101 4.215 4.320 -0.006 0.000 0.214 24 A C 2.431 179.869 177.584 -0.243 0.000 1.200 24 A CA 1.430 53.370 52.037 -0.161 0.000 0.610 24 A CB -1.198 17.766 19.000 -0.061 0.000 0.842 24 A HN 0.484 nan 8.150 nan 0.000 0.444 25 L N 0.076 121.109 121.223 -0.317 0.000 2.021 25 L HA -0.274 4.063 4.340 -0.006 0.000 0.215 25 L C 2.479 179.153 176.870 -0.327 0.000 1.074 25 L CA 2.631 57.250 54.840 -0.370 0.000 0.760 25 L CB -0.827 40.879 42.059 -0.587 0.000 0.889 25 L HN 0.495 nan 8.230 nan 0.000 0.433 26 c N -0.570 117.838 118.600 -0.321 0.000 2.442 26 c HA -0.190 4.376 4.570 -0.006 0.000 0.279 26 c C 2.918 176.844 174.090 -0.275 0.000 1.237 26 c CA 1.578 57.733 56.329 -0.290 0.000 1.722 26 c CB -1.510 40.838 42.510 -0.270 0.000 2.056 26 c HN 0.796 nan 8.230 nan 0.000 0.469 27 T N -0.564 113.793 114.554 -0.329 0.000 2.759 27 T HA -0.210 4.137 4.350 -0.006 0.000 0.269 27 T C 1.090 175.673 174.700 -0.195 0.000 1.042 27 T CA 2.021 63.951 62.100 -0.283 0.000 1.140 27 T CB -0.584 68.072 68.868 -0.353 0.000 0.864 27 T HN 0.462 nan 8.240 nan 0.000 0.455 28 D N 1.099 121.387 120.400 -0.187 0.000 2.378 28 D HA 0.003 4.639 4.640 -0.006 0.000 0.222 28 D C 1.397 177.618 176.300 -0.132 0.000 0.980 28 D CA 0.678 54.596 54.000 -0.138 0.000 0.907 28 D CB 0.036 40.759 40.800 -0.129 0.000 0.899 28 D HN 0.395 nan 8.370 nan 0.000 0.527 29 K N 0.481 120.787 120.400 -0.157 0.000 2.478 29 K HA 0.070 4.386 4.320 -0.006 0.000 0.205 29 K C 0.307 176.829 176.600 -0.130 0.000 1.033 29 K CA -0.272 55.931 56.287 -0.140 0.000 1.091 29 K CB 1.016 33.417 32.500 -0.165 0.000 0.844 29 K HN -0.153 nan 8.250 nan 0.000 0.507 30 K N -1.004 119.320 120.400 -0.127 0.000 3.341 30 K HA -0.135 4.181 4.320 -0.006 0.000 0.305 30 K C 0.486 177.012 176.600 -0.124 0.000 1.270 30 K CA 1.060 57.281 56.287 -0.111 0.000 0.897 30 K CB -2.181 30.267 32.500 -0.086 0.000 1.264 30 K HN 0.464 nan 8.250 nan 0.000 0.468 31 G N 0.483 109.188 108.800 -0.159 0.000 2.537 31 G HA2 0.278 4.235 3.960 -0.006 0.000 0.273 31 G HA3 0.278 4.235 3.960 -0.006 0.000 0.273 31 G C 0.748 175.555 174.900 -0.156 0.000 1.189 31 G CA -0.254 44.741 45.100 -0.174 0.000 0.881 31 G HN -0.046 nan 8.290 nan 0.000 0.535 32 D N -0.941 119.382 120.400 -0.128 0.000 2.103 32 D HA 0.014 4.651 4.640 -0.006 0.000 0.199 32 D C 1.553 177.823 176.300 -0.049 0.000 0.978 32 D CA 1.759 55.715 54.000 -0.072 0.000 0.829 32 D CB 0.307 41.087 40.800 -0.033 0.000 0.981 32 D HN 0.468 nan 8.370 nan 0.000 0.464 33 S N -2.073 113.602 115.700 -0.043 0.000 2.727 33 S HA 0.708 5.175 4.470 -0.006 0.000 0.278 33 S C -0.364 174.274 174.600 0.063 0.000 1.186 33 S CA -0.489 57.776 58.200 0.108 0.000 0.836 33 S CB 2.396 65.789 63.200 0.321 0.000 1.186 33 S HN 0.193 nan 8.310 nan 0.000 0.499 34 G N -0.779 108.204 108.800 0.305 0.000 2.703 34 G HA2 0.843 4.799 3.960 -0.006 0.000 0.294 34 G HA3 0.843 4.799 3.960 -0.006 0.000 0.294 34 G C -1.152 173.904 174.900 0.259 0.000 1.451 34 G CA -0.172 45.044 45.100 0.193 0.000 0.869 34 G HN 1.458 nan 8.290 nan 0.000 0.516 35 A N -0.569 122.418 122.820 0.277 0.000 2.566 35 A HA 0.764 5.081 4.320 -0.006 0.000 0.292 35 A C -0.672 177.024 177.584 0.187 0.000 1.112 35 A CA -0.452 51.695 52.037 0.183 0.000 0.707 35 A CB 1.444 20.513 19.000 0.114 0.000 1.302 35 A HN 1.882 nan 8.150 nan 0.000 0.409 36 c N 1.030 119.685 118.600 0.091 0.000 2.307 36 c HA 0.626 5.193 4.570 -0.006 0.000 0.340 36 c C -0.647 173.404 174.090 -0.065 0.000 1.275 36 c CA -0.311 56.075 56.329 0.096 0.000 1.811 36 c CB -0.356 42.236 42.510 0.137 0.000 2.372 36 c HN 0.742 nan 8.230 nan 0.000 0.531 37 D N 5.175 125.609 120.400 0.057 0.000 2.454 37 D HA 0.229 4.865 4.640 -0.006 0.000 0.225 37 D C 0.561 176.837 176.300 -0.039 0.000 1.081 37 D CA -0.393 53.594 54.000 -0.022 0.000 0.864 37 D CB 0.389 41.297 40.800 0.181 0.000 1.040 37 D HN 0.748 nan 8.370 nan 0.000 0.517 38 W N 2.529 123.552 121.300 -0.462 0.000 2.425 38 W HA 0.009 4.665 4.660 -0.006 0.000 0.277 38 W C 0.423 176.335 176.519 -1.012 0.000 1.231 38 W CA -0.208 56.582 57.345 -0.924 0.000 1.248 38 W CB -0.606 27.967 29.460 -1.479 0.000 1.117 38 W HN 0.475 nan 8.180 nan 0.000 0.568 39 W N 0.374 121.789 121.300 0.192 0.000 2.347 39 W HA 0.497 5.155 4.660 -0.003 0.000 0.321 39 W C -0.673 175.851 176.519 0.008 0.000 0.971 39 W CA -0.459 56.933 57.345 0.079 0.000 1.508 39 W CB 0.523 30.026 29.460 0.071 0.000 1.299 39 W HN -0.567 nan 8.180 nan 0.000 0.399 40 V N 3.208 123.195 119.914 0.121 0.000 3.159 40 V HA 0.340 4.457 4.120 -0.006 0.000 0.308 40 V C -1.823 174.151 176.094 -0.200 0.000 1.190 40 V CA -1.930 60.324 62.300 -0.078 0.000 1.037 40 V CB 2.943 34.651 31.823 -0.192 0.000 1.060 40 V HN 0.146 nan 8.190 nan 0.000 0.437 41 P HA 0.027 nan 4.420 nan 0.000 0.234 41 P C 0.074 177.038 177.300 -0.561 0.000 1.167 41 P CA 1.067 63.837 63.100 -0.551 0.000 0.763 41 P CB -0.035 31.237 31.700 -0.714 0.000 0.835 42 Y N -2.267 118.003 120.300 -0.050 0.000 2.481 42 Y HA 0.460 5.006 4.550 -0.006 0.000 0.247 42 Y C 1.583 177.458 175.900 -0.041 0.000 1.151 42 Y CA -0.092 57.976 58.100 -0.053 0.000 1.238 42 Y CB 0.185 38.588 38.460 -0.095 0.000 1.179 42 Y HN -0.058 nan 8.280 nan 0.000 0.524 43 G N 0.744 109.558 108.800 0.025 0.000 2.482 43 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.214 43 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.214 43 G C -1.139 173.768 174.900 0.011 0.000 1.271 43 G CA -0.529 44.590 45.100 0.032 0.000 0.944 43 G HN 0.357 nan 8.290 nan 0.000 0.568 44 V N 1.683 121.595 119.914 -0.003 0.000 2.320 44 V HA 0.633 4.749 4.120 -0.006 0.000 0.265 44 V C 0.720 176.865 176.094 0.086 0.000 1.048 44 V CA 0.567 62.873 62.300 0.009 0.000 0.865 44 V CB 0.108 31.893 31.823 -0.064 0.000 1.043 44 V HN 2.058 nan 8.190 nan 0.000 0.474 45 V N 4.446 124.418 119.914 0.097 0.000 3.155 45 V HA 0.694 4.811 4.120 -0.006 0.000 0.313 45 V C 0.213 176.463 176.094 0.261 0.000 1.162 45 V CA -0.911 61.488 62.300 0.165 0.000 1.048 45 V CB 1.322 33.209 31.823 0.107 0.000 1.092 45 V HN 0.739 nan 8.190 nan 0.000 0.447 46 c N 1.467 120.258 118.600 0.317 0.000 2.539 46 c HA 0.577 5.143 4.570 -0.006 0.000 0.392 46 c C -0.408 173.983 174.090 0.502 0.000 1.269 46 c CA 0.070 56.593 56.329 0.324 0.000 2.250 46 c CB 0.094 42.690 42.510 0.144 0.000 2.584 46 c HN 0.970 nan 8.230 nan 0.000 0.589 47 W N 2.729 124.155 121.300 0.210 0.000 2.683 47 W HA 0.596 5.253 4.660 -0.005 0.000 0.329 47 W C -0.915 175.594 176.519 -0.018 0.000 1.037 47 W CA -0.369 57.024 57.345 0.080 0.000 1.232 47 W CB 0.960 30.431 29.460 0.019 0.000 1.390 47 W HN 0.678 nan 8.180 nan 0.000 0.465 48 c N 4.160 122.298 118.600 -0.770 0.000 2.454 48 c HA 0.542 5.108 4.570 -0.006 0.000 0.336 48 c C -0.130 173.184 174.090 -1.294 0.000 1.189 48 c CA -0.693 55.200 56.329 -0.728 0.000 1.877 48 c CB 1.580 43.813 42.510 -0.462 0.000 2.348 48 c HN 0.639 nan 8.230 nan 0.000 0.508 49 E N 0.919 120.655 120.200 -0.774 0.000 2.158 49 E HA 0.302 4.648 4.350 -0.006 0.000 0.271 49 E C -1.087 175.327 176.600 -0.310 0.000 0.911 49 E CA -0.162 55.883 56.400 -0.592 0.000 0.767 49 E CB 0.524 30.124 29.700 -0.168 0.000 1.120 49 E HN 0.718 nan 8.360 nan 0.000 0.405 50 D N 2.430 122.676 120.400 -0.256 0.000 2.739 50 D HA -0.185 4.451 4.640 -0.006 0.000 0.240 50 D C -1.003 175.195 176.300 -0.170 0.000 1.114 50 D CA 0.480 54.384 54.000 -0.161 0.000 0.695 50 D CB -1.003 39.736 40.800 -0.101 0.000 1.078 50 D HN 0.298 nan 8.370 nan 0.000 0.434 51 L N 0.392 121.489 121.223 -0.210 0.000 2.349 51 L HA 0.459 4.795 4.340 -0.006 0.000 0.275 51 L C -1.968 174.824 176.870 -0.129 0.000 1.115 51 L CA -1.305 53.425 54.840 -0.184 0.000 0.820 51 L CB 0.601 42.527 42.059 -0.221 0.000 1.135 51 L HN -0.188 nan 8.230 nan 0.000 0.445 52 P HA 0.132 nan 4.420 nan 0.000 0.269 52 P C 0.376 177.634 177.300 -0.069 0.000 1.209 52 P CA -0.054 63.000 63.100 -0.077 0.000 0.776 52 P CB 0.426 32.085 31.700 -0.069 0.000 0.876 53 T N 2.327 116.849 114.554 -0.054 0.000 2.897 53 T HA -0.086 4.261 4.350 -0.006 0.000 0.271 53 T C -0.865 173.813 174.700 -0.038 0.000 1.084 53 T CA 1.575 63.649 62.100 -0.043 0.000 1.123 53 T CB -1.570 67.278 68.868 -0.033 0.000 0.865 53 T HN 0.542 nan 8.240 nan 0.000 0.496 54 P HA 0.045 nan 4.420 nan 0.000 0.217 54 P C 0.241 177.522 177.300 -0.032 0.000 1.150 54 P CA 0.524 63.605 63.100 -0.032 0.000 0.832 54 P CB -0.057 31.623 31.700 -0.034 0.000 0.787 55 V N 1.872 121.760 119.914 -0.044 0.000 2.530 55 V HA 0.173 4.290 4.120 -0.006 0.000 0.282 55 V C -2.038 174.034 176.094 -0.037 0.000 1.048 55 V CA -1.529 60.745 62.300 -0.044 0.000 0.997 55 V CB 0.489 32.270 31.823 -0.070 0.000 0.987 55 V HN 0.029 nan 8.190 nan 0.000 0.477 56 P HA 0.508 nan 4.420 nan 0.000 0.281 56 P C -0.689 176.606 177.300 -0.009 0.000 1.249 56 P CA -0.379 62.715 63.100 -0.010 0.000 0.810 56 P CB 0.745 32.447 31.700 0.003 0.000 1.008 57 I N -2.274 118.290 120.570 -0.010 0.000 2.740 57 I HA 0.697 4.863 4.170 -0.006 0.000 0.303 57 I C 0.030 176.153 176.117 0.010 0.000 1.044 57 I CA -1.819 59.480 61.300 -0.001 0.000 1.064 57 I CB 2.111 40.096 38.000 -0.026 0.000 1.249 57 I HN 0.033 nan 8.210 nan 0.000 0.433 58 R N 2.367 122.876 120.500 0.014 0.000 2.640 58 R HA 0.515 4.851 4.340 -0.006 0.000 0.270 58 R C -0.087 176.208 176.300 -0.008 0.000 1.024 58 R CA 0.926 56.988 56.100 -0.062 0.000 1.085 58 R CB 0.440 30.584 30.300 -0.260 0.000 0.963 58 R HN 1.006 nan 8.270 nan 0.000 0.426 59 G N 0.902 109.694 108.800 -0.013 0.000 2.730 59 G HA2 0.381 4.337 3.960 -0.006 0.000 0.289 59 G HA3 0.381 4.337 3.960 -0.006 0.000 0.289 59 G C -1.176 173.756 174.900 0.053 0.000 1.341 59 G CA -0.425 44.697 45.100 0.037 0.000 0.932 59 G HN 0.784 nan 8.290 nan 0.000 0.481 60 S N -0.951 114.794 115.700 0.076 0.000 2.558 60 S HA 0.577 5.044 4.470 -0.006 0.000 0.288 60 S C 0.785 175.422 174.600 0.062 0.000 1.318 60 S CA 0.811 59.064 58.200 0.088 0.000 1.056 60 S CB 0.629 63.875 63.200 0.077 0.000 0.853 60 S HN 2.582 nan 8.310 nan 0.000 0.505 61 G N 1.979 110.821 108.800 0.070 0.000 2.331 61 G HA2 0.099 4.056 3.960 -0.006 0.000 0.479 61 G HA3 0.099 4.056 3.960 -0.006 0.000 0.479 61 G C -1.576 173.351 174.900 0.045 0.000 1.262 61 G CA -0.991 44.138 45.100 0.048 0.000 1.029 61 G HN 0.770 nan 8.290 nan 0.000 0.487 62 K N -0.690 119.727 120.400 0.028 0.000 2.098 62 K HA 0.591 4.908 4.320 -0.006 0.000 0.261 62 K C 0.212 176.814 176.600 0.004 0.000 0.987 62 K CA -0.328 55.972 56.287 0.021 0.000 0.916 62 K CB 1.389 33.899 32.500 0.017 0.000 1.039 62 K HN 1.172 nan 8.250 nan 0.000 0.455 63 c N 3.714 122.314 118.600 -0.002 0.000 2.307 63 c HA 0.565 5.132 4.570 -0.006 0.000 0.340 63 c C 0.110 174.189 174.090 -0.018 0.000 1.275 63 c CA -0.492 55.824 56.329 -0.022 0.000 1.811 63 c CB -0.501 41.991 42.510 -0.030 0.000 2.372 63 c HN 0.863 nan 8.230 nan 0.000 0.531 64 R N 0.000 120.486 120.500 -0.023 0.000 2.786 64 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 64 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 64 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535