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 2dbm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPCC RALYDFEPEN EGELGFKEGD IITLTNQIDE NWYEGMLHGH DATA SEQUENCE SGFFPINYVE ILVALPHSGP SSG 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 0.000 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.000 1 G C 0.000 174.897 174.900 -0.005 0.000 0.000 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.000 2 S N 2.233 117.931 115.700 -0.004 0.000 2.434 2 S HA 0.365 4.832 4.470 -0.005 0.000 0.318 2 S C 0.445 175.042 174.600 -0.005 0.000 1.062 2 S CA -0.382 57.815 58.200 -0.004 0.000 1.116 2 S CB 0.672 63.870 63.200 -0.004 0.000 0.977 2 S HN 0.072 8.379 8.310 -0.004 0.000 0.480 3 S N 7.430 123.127 115.700 -0.006 0.000 2.355 3 S HA -0.058 4.408 4.470 -0.007 0.000 0.222 3 S C 1.316 175.912 174.600 -0.006 0.000 1.031 3 S CA 0.673 58.869 58.200 -0.007 0.000 0.993 3 S CB 0.505 63.700 63.200 -0.008 0.000 0.859 3 S HN 0.922 9.228 8.310 -0.006 0.000 0.453 4 G N 1.603 110.400 108.800 -0.005 0.000 3.349 4 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.202 4 G HA3 -0.151 3.806 3.960 -0.004 0.000 0.202 4 G C -1.076 173.822 174.900 -0.004 0.000 1.588 4 G CA -0.453 44.645 45.100 -0.004 0.000 1.198 4 G HN 0.353 8.640 8.290 -0.005 0.000 0.588 5 S N 1.295 116.992 115.700 -0.005 0.000 2.543 5 S HA 0.169 4.636 4.470 -0.004 0.000 0.271 5 S C -1.737 172.859 174.600 -0.006 0.000 1.148 5 S CA 0.028 58.225 58.200 -0.004 0.000 0.914 5 S CB 2.263 65.461 63.200 -0.003 0.000 1.096 5 S HN 0.052 8.358 8.310 -0.006 0.000 0.471 6 S N 1.373 117.069 115.700 -0.006 0.000 2.536 6 S HA 0.295 4.760 4.470 -0.009 0.000 0.271 6 S C -0.439 174.156 174.600 -0.008 0.000 1.134 6 S CA -0.048 58.147 58.200 -0.008 0.000 0.897 6 S CB 1.458 64.652 63.200 -0.011 0.000 1.094 6 S HN 0.190 8.497 8.310 -0.005 0.000 0.473 7 G N 1.033 109.828 108.800 -0.009 0.000 3.217 7 G HA2 0.367 4.323 3.960 -0.007 0.000 0.213 7 G HA3 0.367 4.324 3.960 -0.005 0.000 0.213 7 G C -2.944 171.947 174.900 -0.015 0.000 1.294 7 G CA -0.864 44.231 45.100 -0.008 0.000 0.987 7 G HN 0.046 8.330 8.290 -0.010 0.000 0.584 8 P HA 0.181 4.583 4.420 -0.031 0.000 0.271 8 P C -1.759 175.521 177.300 -0.034 0.000 1.226 8 P CA -0.031 63.050 63.100 -0.032 0.000 0.765 8 P CB 0.441 32.114 31.700 -0.044 0.000 0.835 9 C N -0.734 118.545 119.300 -0.035 0.000 2.994 9 C HA 0.572 5.017 4.460 -0.026 0.000 0.304 9 C C -1.463 173.508 174.990 -0.031 0.000 1.273 9 C CA -3.383 55.616 59.018 -0.032 0.000 1.537 9 C CB 3.615 31.335 27.740 -0.033 0.000 2.001 9 C HN -0.049 8.160 8.230 -0.035 0.000 0.471 10 C N -1.304 117.983 119.300 -0.023 0.000 2.779 10 C HA 0.738 5.271 4.460 -0.020 -0.086 0.314 10 C C -1.928 173.032 174.990 -0.051 0.000 1.231 10 C CA -2.943 56.067 59.018 -0.014 0.000 1.652 10 C CB 4.114 31.890 27.740 0.060 0.000 2.198 10 C HN 0.084 8.297 8.230 -0.027 0.000 0.483 11 R N -0.290 120.172 120.500 -0.064 0.000 2.562 11 R HA 0.317 4.596 4.340 -0.101 0.000 0.298 11 R C -1.852 174.358 176.300 -0.150 0.000 0.961 11 R CA -1.736 54.306 56.100 -0.097 0.000 0.881 11 R CB 3.613 33.865 30.300 -0.080 0.000 1.159 11 R HN -0.307 7.934 8.270 -0.048 0.000 0.450 12 A N 4.932 127.630 122.820 -0.203 0.000 2.366 12 A HA 0.119 4.194 4.320 -0.410 0.000 0.272 12 A C -0.395 177.061 177.584 -0.214 0.000 1.135 12 A CA -0.679 51.169 52.037 -0.316 0.000 0.804 12 A CB 0.811 19.570 19.000 -0.402 0.000 1.064 12 A HN 0.485 8.537 8.150 -0.164 0.000 0.499 13 L N 3.112 124.196 121.223 -0.232 0.000 2.375 13 L HA -0.043 4.083 4.340 -0.357 0.000 0.215 13 L C -0.277 176.226 176.870 -0.613 0.000 1.108 13 L CA 1.950 56.549 54.840 -0.403 0.000 0.830 13 L CB 0.655 42.457 42.059 -0.429 0.000 0.959 13 L HN 0.737 8.841 8.230 -0.209 0.000 0.457 14 Y N -4.367 116.026 120.300 0.154 0.000 2.840 14 Y HA 0.072 4.723 4.550 0.169 0.000 0.324 14 Y C -1.833 174.273 175.900 0.344 0.000 1.378 14 Y CA -1.925 56.318 58.100 0.238 0.000 1.077 14 Y CB 3.354 42.010 38.460 0.326 0.000 1.361 14 Y HN -0.745 7.550 8.280 0.080 0.034 0.459 15 D N -0.716 119.972 120.400 0.481 0.000 2.175 15 D HA 0.103 5.021 4.640 0.464 0.000 0.248 15 D C -1.707 174.680 176.300 0.145 0.000 1.047 15 D CA 0.141 54.340 54.000 0.332 0.000 0.883 15 D CB 1.396 42.297 40.800 0.168 0.000 1.180 15 D HN -0.081 8.565 8.370 0.461 0.000 0.438 16 F N 2.858 122.544 119.950 -0.441 0.000 2.573 16 F HA 0.263 4.480 4.527 -0.517 0.000 0.316 16 F C -2.409 173.034 175.800 -0.595 0.000 1.148 16 F CA -1.073 56.458 58.000 -0.783 0.000 0.940 16 F CB 3.530 41.589 39.000 -1.569 0.000 1.214 16 F HN -0.260 7.896 8.300 -0.239 0.000 0.448 17 E N 6.553 126.093 120.200 -1.100 0.000 2.204 17 E HA 0.382 4.312 4.350 -0.699 0.000 0.276 17 E C -2.264 173.626 176.600 -1.183 0.000 0.974 17 E CA -3.731 52.139 56.400 -0.883 0.000 0.815 17 E CB 0.983 30.412 29.700 -0.452 0.000 1.119 17 E HN -0.001 7.852 8.360 -0.845 0.000 0.393 18 P HA 0.072 4.215 4.420 -0.461 0.000 0.271 18 P C -0.817 176.320 177.300 -0.272 0.000 1.220 18 P CA -0.319 62.512 63.100 -0.448 0.000 0.768 18 P CB 1.009 32.552 31.700 -0.261 0.000 0.848 19 E N 0.593 120.714 120.200 -0.133 0.000 2.244 19 E HA -0.007 4.291 4.350 -0.087 0.000 0.196 19 E C -0.650 175.937 176.600 -0.021 0.000 0.939 19 E CA 0.676 57.045 56.400 -0.052 0.000 0.884 19 E CB 0.835 30.553 29.700 0.031 0.000 0.850 19 E HN 0.460 8.785 8.360 -0.057 0.000 0.481 20 N N -0.338 118.365 118.700 0.005 0.000 2.335 20 N HA 0.182 4.914 4.740 -0.013 0.000 0.304 20 N C -1.089 174.404 175.510 -0.029 0.000 1.135 20 N CA -0.899 52.149 53.050 -0.003 0.000 0.817 20 N CB 1.233 39.732 38.487 0.021 0.000 1.294 20 N HN -0.390 8.011 8.380 0.035 0.000 0.497 21 E N 0.392 120.568 120.200 -0.039 0.000 2.568 21 E HA -0.323 3.985 4.350 -0.071 0.000 0.262 21 E C 1.102 177.654 176.600 -0.080 0.000 0.961 21 E CA 1.980 58.345 56.400 -0.059 0.000 0.945 21 E CB 0.174 29.847 29.700 -0.046 0.000 0.924 21 E HN 0.467 8.808 8.360 -0.031 0.000 0.467 22 G N 4.923 113.657 108.800 -0.110 0.000 2.420 22 G HA2 -0.363 3.492 3.960 -0.175 0.000 0.221 22 G HA3 -0.363 3.458 3.960 -0.231 0.000 0.221 22 G C -0.371 174.432 174.900 -0.162 0.000 1.117 22 G CA -0.220 44.773 45.100 -0.179 0.000 0.657 22 G HN 0.411 8.638 8.290 -0.106 0.000 0.512 23 E N 2.813 122.974 120.200 -0.066 0.000 2.760 23 E HA -0.319 4.138 4.350 0.178 0.000 0.268 23 E C -0.216 176.410 176.600 0.043 0.000 0.935 23 E CA 0.932 57.375 56.400 0.072 0.000 0.960 23 E CB -0.056 29.703 29.700 0.098 0.000 0.931 23 E HN -0.406 7.836 8.360 -0.055 0.085 0.483 24 L N 5.964 127.300 121.223 0.188 0.000 2.321 24 L HA 0.216 4.583 4.340 0.045 0.000 0.272 24 L C -1.074 175.871 176.870 0.125 0.000 1.050 24 L CA -1.094 53.838 54.840 0.153 0.000 0.893 24 L CB 0.504 42.716 42.059 0.255 0.000 1.272 24 L HN -0.417 8.027 8.230 0.357 0.000 0.435 25 G N 4.636 113.390 108.800 -0.077 0.000 2.343 25 G HA2 -0.009 3.753 3.960 -0.459 0.000 0.254 25 G HA3 -0.009 3.754 3.960 -0.328 0.000 0.254 25 G C -1.341 173.499 174.900 -0.100 0.000 1.277 25 G CA 0.019 44.960 45.100 -0.265 0.000 0.909 25 G HN -0.276 7.951 8.290 -0.106 0.000 0.502 26 F N 2.325 122.333 119.950 0.095 0.000 2.611 26 F HA 0.441 4.986 4.527 0.030 0.000 0.374 26 F C -1.633 174.195 175.800 0.047 0.000 1.110 26 F CA -3.462 54.570 58.000 0.053 0.000 1.090 26 F CB 1.447 40.469 39.000 0.037 0.000 1.388 26 F HN -0.636 7.056 8.300 -1.014 0.000 0.501 27 K N -1.831 118.841 120.400 0.453 0.000 2.535 27 K HA 0.316 4.978 4.320 0.321 -0.150 0.251 27 K C -0.939 175.783 176.600 0.203 0.000 0.942 27 K CA -1.510 54.951 56.287 0.290 0.000 0.798 27 K CB 3.362 35.958 32.500 0.159 0.000 1.267 27 K HN 0.226 8.708 8.250 0.387 0.000 0.434 28 E N 5.696 126.010 120.200 0.190 0.000 2.924 28 E HA -0.603 3.924 4.350 0.024 -0.162 0.236 28 E C 0.118 176.736 176.600 0.030 0.000 1.028 28 E CA 2.445 58.893 56.400 0.080 0.000 0.952 28 E CB -0.921 28.837 29.700 0.097 0.000 0.918 28 E HN 0.652 9.348 8.360 0.245 -0.189 0.536 29 G N 7.369 116.158 108.800 -0.018 0.000 2.491 29 G HA2 -0.379 3.557 3.960 -0.039 0.000 0.203 29 G HA3 -0.379 3.578 3.960 -0.004 0.000 0.203 29 G C -0.406 174.478 174.900 -0.027 0.000 1.052 29 G CA -0.384 44.703 45.100 -0.022 0.000 0.675 29 G HN 0.045 8.304 8.290 -0.052 0.000 0.504 30 D N 3.656 124.052 120.400 -0.008 0.000 2.434 30 D HA 0.013 4.635 4.640 -0.030 0.000 0.252 30 D C -0.055 176.206 176.300 -0.065 0.000 1.185 30 D CA 1.235 55.222 54.000 -0.023 0.000 0.886 30 D CB 0.380 41.190 40.800 0.016 0.000 1.148 30 D HN 0.195 8.409 8.370 0.023 0.169 0.483 31 I N 2.818 123.343 120.570 -0.075 0.000 2.396 31 I HA 0.145 4.437 4.170 -0.096 -0.180 0.289 31 I C 0.277 176.323 176.117 -0.118 0.000 1.056 31 I CA -1.573 59.673 61.300 -0.090 0.000 1.365 31 I CB -0.109 37.850 38.000 -0.068 0.000 1.407 31 I HN 0.073 8.243 8.210 -0.067 0.000 0.509 32 I N 9.434 129.906 120.570 -0.162 0.000 2.297 32 I HA 0.188 4.232 4.170 -0.210 0.000 0.291 32 I C -0.104 175.932 176.117 -0.135 0.000 1.033 32 I CA -1.184 59.968 61.300 -0.246 0.000 1.253 32 I CB 0.176 37.808 38.000 -0.614 0.000 1.396 32 I HN 0.069 8.187 8.210 -0.154 0.000 0.476 33 T N 8.709 123.216 114.554 -0.078 0.000 2.855 33 T HA -0.172 4.168 4.350 -0.017 0.000 0.322 33 T C -0.623 174.115 174.700 0.062 0.000 1.088 33 T CA 2.106 64.199 62.100 -0.011 0.000 1.104 33 T CB 0.630 69.497 68.868 -0.001 0.000 0.996 33 T HN 0.339 8.524 8.240 -0.092 0.000 0.549 34 L N 2.520 123.775 121.223 0.054 0.000 2.333 34 L HA 0.379 4.976 4.340 0.168 -0.155 0.280 34 L C -0.359 176.545 176.870 0.057 0.000 1.004 34 L CA -0.872 54.008 54.840 0.067 0.000 0.820 34 L CB 1.600 43.629 42.059 -0.050 0.000 1.247 34 L HN -0.232 8.011 8.230 0.021 0.000 0.416 35 T N 1.074 115.687 114.554 0.098 0.000 3.174 35 T HA 0.213 4.600 4.350 0.062 0.000 0.252 35 T C 0.053 174.799 174.700 0.078 0.000 0.984 35 T CA -0.269 61.883 62.100 0.086 0.000 1.113 35 T CB 1.928 70.864 68.868 0.113 0.000 1.088 35 T HN 0.838 9.168 8.240 0.150 0.000 0.442 36 N N -1.073 117.689 118.700 0.104 0.000 3.020 36 N HA 0.275 5.045 4.740 0.051 0.000 0.248 36 N C -2.932 172.648 175.510 0.117 0.000 1.480 36 N CA -0.170 52.928 53.050 0.080 0.000 0.874 36 N CB 3.487 42.015 38.487 0.069 0.000 1.433 36 N HN -0.555 7.915 8.380 0.150 0.000 0.530 37 Q N -0.155 119.686 119.800 0.068 0.000 2.337 37 Q HA 0.292 4.725 4.340 0.155 0.000 0.270 37 Q C -1.141 174.816 176.000 -0.072 0.000 1.043 37 Q CA -0.794 55.057 55.803 0.080 0.000 0.794 37 Q CB 1.600 30.424 28.738 0.143 0.000 1.281 37 Q HN 0.236 8.511 8.270 0.009 0.000 0.446 38 I N 5.829 126.298 120.570 -0.168 0.000 2.947 38 I HA 0.036 4.081 4.170 -0.208 0.000 0.263 38 I C 0.041 176.019 176.117 -0.231 0.000 1.130 38 I CA 0.842 61.978 61.300 -0.274 0.000 1.448 38 I CB 0.827 38.479 38.000 -0.579 0.000 1.222 38 I HN 0.286 8.400 8.210 -0.160 0.000 0.453 39 D N -1.345 118.932 120.400 -0.204 0.000 2.549 39 D HA 0.140 4.694 4.640 -0.143 0.000 0.270 39 D C -0.210 176.036 176.300 -0.089 0.000 1.181 39 D CA -1.531 52.394 54.000 -0.125 0.000 1.070 39 D CB 1.851 42.602 40.800 -0.081 0.000 1.154 39 D HN -0.695 7.558 8.370 -0.196 0.000 0.602 40 E N -1.612 118.562 120.200 -0.043 0.000 2.442 40 E HA -0.121 4.165 4.350 -0.106 0.000 0.195 40 E C -0.446 176.076 176.600 -0.129 0.000 1.030 40 E CA 1.502 57.855 56.400 -0.078 0.000 0.869 40 E CB -0.131 29.543 29.700 -0.044 0.000 0.857 40 E HN 0.158 8.516 8.360 -0.004 0.000 0.505 41 N N -2.589 116.073 118.700 -0.063 0.000 2.160 41 N HA 0.218 4.767 4.740 -0.318 0.000 0.226 41 N C -2.275 172.958 175.510 -0.462 0.000 1.256 41 N CA 0.035 52.945 53.050 -0.233 0.000 0.890 41 N CB 2.078 40.469 38.487 -0.160 0.000 1.116 41 N HN -0.550 8.064 8.380 0.130 -0.156 0.517 42 W N -3.132 117.880 121.300 -0.480 0.000 2.820 42 W HA 0.456 4.996 4.660 -0.466 -0.159 0.350 42 W C -0.508 175.588 176.519 -0.705 0.000 1.116 42 W CA -1.124 55.929 57.345 -0.487 0.000 1.146 42 W CB 2.636 31.949 29.460 -0.246 0.000 1.433 42 W HN -0.622 7.440 8.180 -0.017 0.108 0.561 43 Y N -2.896 117.196 120.300 -0.347 0.000 2.698 43 Y HA 0.190 4.623 4.550 -0.195 0.000 0.332 43 Y C -2.081 173.734 175.900 -0.142 0.000 1.119 43 Y CA -1.721 56.125 58.100 -0.423 0.000 1.109 43 Y CB 4.686 42.721 38.460 -0.710 0.000 1.308 43 Y HN 0.234 8.249 8.280 -0.441 0.000 0.499 44 E N -1.135 119.291 120.200 0.378 0.000 2.293 44 E HA 0.570 5.518 4.350 0.728 -0.161 0.270 44 E C -1.761 175.160 176.600 0.536 0.000 0.879 44 E CA -2.372 54.352 56.400 0.540 0.000 0.756 44 E CB 4.773 34.696 29.700 0.371 0.000 1.208 44 E HN 0.161 8.731 8.360 0.350 0.000 0.428 45 G N 1.613 110.711 108.800 0.497 0.000 2.548 45 G HA2 0.310 4.403 3.960 0.223 0.000 0.301 45 G HA3 0.310 4.681 3.960 0.264 -0.253 0.301 45 G C -3.420 171.590 174.900 0.184 0.000 1.349 45 G CA 0.473 45.744 45.100 0.286 0.000 0.792 45 G HN -0.337 8.270 8.290 0.528 0.000 0.481 46 M N -0.599 119.058 119.600 0.095 0.000 2.243 46 M HA 0.369 5.052 4.480 0.092 -0.148 0.324 46 M C -2.047 174.263 176.300 0.015 0.000 1.031 46 M CA -0.362 54.976 55.300 0.063 0.000 0.949 46 M CB 2.861 35.487 32.600 0.043 0.000 1.615 46 M HN -0.004 8.329 8.290 0.072 0.000 0.430 47 L N 2.750 123.996 121.223 0.038 0.000 2.476 47 L HA 0.466 4.758 4.340 -0.080 0.000 0.269 47 L C -0.762 176.175 176.870 0.112 0.000 0.965 47 L CA -0.280 54.560 54.840 0.000 0.000 0.845 47 L CB 3.423 45.479 42.059 -0.005 0.000 1.259 47 L HN 0.298 8.581 8.230 0.088 0.000 0.403 48 H N 6.706 125.795 119.070 0.033 0.000 2.820 48 H HA -0.256 4.301 4.556 0.002 0.000 0.295 48 H C -0.011 175.245 175.328 -0.120 0.000 1.187 48 H CA 0.755 56.819 56.048 0.027 0.000 1.144 48 H CB -1.351 28.495 29.762 0.140 0.000 1.354 48 H HN 0.765 8.932 8.280 -0.188 0.000 0.395 49 G N -3.801 104.971 108.800 -0.048 0.000 2.179 49 G HA2 -0.425 3.475 3.960 -0.100 0.000 0.257 49 G HA3 -0.425 3.389 3.960 -0.243 0.000 0.257 49 G C -1.167 173.531 174.900 -0.336 0.000 1.010 49 G CA 0.264 45.251 45.100 -0.188 0.000 0.736 49 G HN 0.172 8.435 8.290 -0.012 0.019 0.513 50 H N 0.323 119.429 119.070 0.061 0.000 2.529 50 H HA 0.321 4.895 4.556 0.031 0.000 0.348 50 H C -1.215 174.142 175.328 0.047 0.000 1.079 50 H CA -1.336 54.738 56.048 0.044 0.000 1.198 50 H CB 2.334 32.122 29.762 0.043 0.000 1.521 50 H HN -0.328 7.822 8.280 0.072 0.173 0.514 51 S N 4.876 120.670 115.700 0.156 0.000 2.423 51 S HA 0.702 5.453 4.470 0.152 -0.189 0.317 51 S C -0.830 173.807 174.600 0.063 0.000 1.065 51 S CA -0.998 57.279 58.200 0.127 0.000 1.111 51 S CB 0.739 64.008 63.200 0.115 0.000 0.968 51 S HN 0.345 8.746 8.310 0.152 0.000 0.474 52 G N 2.926 111.783 108.800 0.094 0.000 2.727 52 G HA2 0.418 4.074 3.960 -0.507 0.000 0.289 52 G HA3 0.418 4.473 3.960 -0.087 -0.147 0.289 52 G C -2.877 172.167 174.900 0.239 0.000 1.418 52 G CA -0.010 45.024 45.100 -0.110 0.000 0.818 52 G HN -0.630 7.777 8.290 0.194 0.000 0.486 53 F N -3.079 117.100 119.950 0.382 0.000 2.425 53 F HA 1.062 6.115 4.527 0.514 -0.218 0.331 53 F C -0.466 175.785 175.800 0.751 0.000 1.085 53 F CA -4.115 54.184 58.000 0.498 0.000 1.028 53 F CB 1.972 41.160 39.000 0.313 0.000 1.177 53 F HN 0.190 8.158 8.300 -0.553 0.000 0.487 54 F N -4.623 115.744 119.950 0.696 0.000 2.599 54 F HA 0.580 5.423 4.527 0.527 0.000 0.311 54 F C -2.771 173.103 175.800 0.123 0.000 1.076 54 F CA -3.705 54.589 58.000 0.490 0.000 0.937 54 F CB 0.934 40.236 39.000 0.503 0.000 1.282 54 F HN -0.013 8.491 8.300 0.340 0.000 0.460 55 P HA 0.210 3.900 4.420 -1.413 -0.118 0.272 55 P C -0.877 176.255 177.300 -0.280 0.000 1.223 55 P CA -0.385 62.272 63.100 -0.739 0.000 0.784 55 P CB 1.349 32.661 31.700 -0.645 0.000 0.923 56 I N -1.108 119.221 120.570 -0.403 0.000 3.645 56 I HA -0.144 3.998 4.170 -0.046 0.000 0.300 56 I C 0.006 176.030 176.117 -0.154 0.000 1.260 56 I CA 0.951 62.129 61.300 -0.203 0.000 1.365 56 I CB 0.099 37.925 38.000 -0.289 0.000 1.077 56 I HN -0.181 7.668 8.210 -0.601 0.000 0.439 57 N N -2.259 116.293 118.700 -0.246 0.000 2.571 57 N HA -0.172 4.437 4.740 -0.218 0.000 0.189 57 N C -0.284 175.012 175.510 -0.356 0.000 1.154 57 N CA 1.638 54.511 53.050 -0.295 0.000 0.907 57 N CB -0.217 38.039 38.487 -0.385 0.000 0.977 57 N HN 0.168 8.315 8.380 -0.327 0.037 0.449 58 Y N -4.699 115.551 120.300 -0.084 0.000 2.526 58 Y HA 0.019 4.602 4.550 0.056 0.000 0.265 58 Y C -1.054 174.731 175.900 -0.193 0.000 1.092 58 Y CA 0.410 58.483 58.100 -0.044 0.000 1.277 58 Y CB 1.832 40.358 38.460 0.111 0.000 1.228 58 Y HN -0.589 7.581 8.280 0.000 0.110 0.507 59 V N -6.074 113.817 119.914 -0.038 0.000 3.019 59 V HA 0.785 4.961 4.120 -0.147 -0.144 0.317 59 V C -0.912 175.173 176.094 -0.014 0.000 1.094 59 V CA -4.111 58.144 62.300 -0.076 0.000 1.000 59 V CB 2.794 34.603 31.823 -0.023 0.000 1.060 59 V HN -0.877 7.220 8.190 0.013 0.100 0.443 60 E N 1.492 121.678 120.200 -0.022 0.000 2.199 60 E HA 0.286 4.639 4.350 0.005 0.000 0.269 60 E C -1.322 175.286 176.600 0.013 0.000 0.899 60 E CA -2.841 53.555 56.400 -0.007 0.000 0.772 60 E CB 3.331 33.011 29.700 -0.034 0.000 1.155 60 E HN -0.110 8.221 8.360 -0.049 0.000 0.408 61 I N 5.685 126.272 120.570 0.030 0.000 2.294 61 I HA -0.043 4.126 4.170 -0.001 0.000 0.295 61 I C -0.041 176.073 176.117 -0.006 0.000 1.098 61 I CA -1.435 59.873 61.300 0.012 0.000 1.277 61 I CB -1.669 36.348 38.000 0.029 0.000 1.434 61 I HN 0.459 8.692 8.210 0.039 0.000 0.498 62 L N 4.924 126.137 121.223 -0.017 0.000 2.095 62 L HA -0.032 4.298 4.340 -0.015 0.000 0.204 62 L C 0.672 177.532 176.870 -0.018 0.000 1.080 62 L CA 1.139 55.968 54.840 -0.018 0.000 0.759 62 L CB 0.680 42.725 42.059 -0.023 0.000 0.914 62 L HN -0.055 8.163 8.230 -0.021 0.000 0.439 63 V N -0.639 119.260 119.914 -0.025 0.000 2.378 63 V HA 0.032 4.143 4.120 -0.016 0.000 0.288 63 V C -1.407 174.669 176.094 -0.029 0.000 1.016 63 V CA -0.999 61.287 62.300 -0.023 0.000 0.840 63 V CB 0.772 32.581 31.823 -0.023 0.000 0.994 63 V HN -0.768 7.403 8.190 -0.031 0.000 0.431 64 A N 8.475 131.287 122.820 -0.014 0.000 2.524 64 A HA -0.060 4.252 4.320 -0.014 0.000 0.250 64 A C -0.020 177.560 177.584 -0.007 0.000 1.078 64 A CA 0.080 52.113 52.037 -0.007 0.000 0.761 64 A CB 0.483 19.490 19.000 0.012 0.000 1.012 64 A HN 0.171 8.316 8.150 -0.008 0.000 0.500 65 L N 3.432 124.645 121.223 -0.017 0.000 2.516 65 L HA -0.158 4.172 4.340 -0.017 0.000 0.288 65 L C 0.131 177.027 176.870 0.044 0.000 1.246 65 L CA -0.802 54.038 54.840 0.001 0.000 0.844 65 L CB 0.096 42.152 42.059 -0.005 0.000 1.106 65 L HN 0.197 8.404 8.230 -0.037 0.000 0.509 66 P HA -0.037 4.397 4.420 0.024 0.000 0.223 66 P C -0.576 176.760 177.300 0.059 0.000 1.151 66 P CA 0.189 63.313 63.100 0.041 0.000 0.787 66 P CB 0.329 32.046 31.700 0.029 0.000 0.788 67 H N 0.187 119.260 119.070 0.005 0.000 3.173 67 H HA -0.081 4.482 4.556 0.012 0.000 0.311 67 H C -0.641 174.694 175.328 0.012 0.000 0.972 67 H CA 1.514 57.570 56.048 0.012 0.000 1.384 67 H CB 0.131 29.906 29.762 0.022 0.000 1.349 67 H HN -0.075 8.271 8.280 0.183 0.043 0.582 68 S N 4.608 119.987 115.700 -0.534 0.000 2.664 68 S HA 0.181 4.561 4.470 -0.150 0.000 0.304 68 S C -0.603 173.751 174.600 -0.409 0.000 1.099 68 S CA -0.432 57.575 58.200 -0.321 0.000 1.003 68 S CB 2.220 65.309 63.200 -0.185 0.000 1.092 68 S HN 0.189 8.078 8.310 -0.703 0.000 0.525 69 G N 1.105 109.817 108.800 -0.147 0.000 2.316 69 G HA2 -0.130 3.796 3.960 -0.058 0.000 0.349 69 G HA3 -0.130 3.790 3.960 -0.067 0.000 0.349 69 G C -3.133 171.776 174.900 0.014 0.000 1.274 69 G CA -0.688 44.374 45.100 -0.064 0.000 1.018 69 G HN -0.034 8.201 8.290 -0.091 0.000 0.486 70 P HA 0.199 4.636 4.420 0.027 0.000 0.271 70 P C -1.185 176.152 177.300 0.062 0.000 1.216 70 P CA 0.013 63.138 63.100 0.041 0.000 0.771 70 P CB 0.486 32.206 31.700 0.034 0.000 0.864 71 S N 0.564 116.291 115.700 0.046 0.000 2.588 71 S HA 0.018 4.516 4.470 0.047 0.000 0.269 71 S C -1.024 173.593 174.600 0.029 0.000 1.157 71 S CA -0.689 57.540 58.200 0.047 0.000 0.824 71 S CB 1.951 65.191 63.200 0.066 0.000 1.126 71 S HN -0.368 7.962 8.310 0.033 0.000 0.464 72 S N 1.148 116.861 115.700 0.023 0.000 3.361 72 S HA -0.091 4.385 4.470 0.010 0.000 0.396 72 S C -0.169 174.439 174.600 0.013 0.000 1.165 72 S CA 0.460 58.668 58.200 0.013 0.000 1.192 72 S CB 0.139 63.344 63.200 0.009 0.000 0.843 72 S HN 0.112 8.437 8.310 0.024 0.000 0.528 73 G N 0.000 108.806 108.800 0.010 0.000 5.446 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 73 G CA 0.000 45.105 45.100 0.008 0.000 0.502 73 G HN 0.000 8.295 8.290 0.009 0.000 0.925