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 2ecz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGEA IAKFNFNGDT QVEMSFRKGE RITLLRQVDE NWYEGRIPGT DATA SEQUENCE SRQGIFPITY VDVISGPSSG 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 3.961 3.960 0.002 0.000 0.000 1 G C 0.000 174.902 174.900 0.003 0.000 0.000 1 G CA 0.000 45.101 45.100 0.002 0.000 0.000 2 S N 1.581 117.283 115.700 0.003 0.000 2.335 2 S HA -0.054 4.418 4.470 0.003 0.000 0.217 2 S C 0.435 175.037 174.600 0.004 0.000 1.032 2 S CA 0.972 59.174 58.200 0.003 0.000 0.985 2 S CB 0.557 63.759 63.200 0.004 0.000 0.896 2 S HN 0.109 8.421 8.310 0.003 0.000 0.445 3 S N 1.221 116.924 115.700 0.004 0.000 2.519 3 S HA 0.151 4.624 4.470 0.004 0.000 0.309 3 S C -1.298 173.304 174.600 0.004 0.000 1.100 3 S CA -0.405 57.797 58.200 0.004 0.000 1.059 3 S CB 1.124 64.327 63.200 0.006 0.000 1.008 3 S HN -0.428 7.885 8.310 0.004 0.000 0.478 4 G N 2.554 111.357 108.800 0.003 0.000 2.533 4 G HA2 0.281 4.243 3.960 0.003 0.000 0.310 4 G HA3 0.281 4.243 3.960 0.002 0.000 0.310 4 G C -1.390 173.512 174.900 0.003 0.000 1.266 4 G CA -0.014 45.087 45.100 0.003 0.000 0.967 4 G HN 0.268 8.560 8.290 0.003 0.000 0.493 5 S N 2.903 118.605 115.700 0.003 0.000 2.543 5 S HA 0.036 4.508 4.470 0.004 0.000 0.274 5 S C -1.068 173.533 174.600 0.002 0.000 1.149 5 S CA -0.412 57.790 58.200 0.004 0.000 0.866 5 S CB 2.066 65.270 63.200 0.006 0.000 1.111 5 S HN 0.175 8.487 8.310 0.003 0.000 0.457 6 S N 1.866 117.567 115.700 0.001 0.000 2.617 6 S HA 0.394 4.862 4.470 -0.004 0.000 0.283 6 S C -0.172 174.425 174.600 -0.004 0.000 1.189 6 S CA -0.574 57.624 58.200 -0.003 0.000 1.036 6 S CB 0.474 63.672 63.200 -0.003 0.000 1.014 6 S HN 0.090 8.402 8.310 0.003 0.000 0.522 7 G N 0.922 109.715 108.800 -0.013 0.000 3.038 7 G HA2 0.415 4.365 3.960 -0.017 0.000 0.168 7 G HA3 0.415 4.532 3.960 -0.020 -0.169 0.168 7 G C -1.915 172.958 174.900 -0.044 0.000 1.559 7 G CA -0.257 44.830 45.100 -0.023 0.000 0.990 7 G HN 0.129 8.410 8.290 -0.015 0.000 0.765 8 G N -1.754 107.014 108.800 -0.053 0.000 2.333 8 G HA2 -0.009 3.919 3.960 -0.054 0.000 0.288 8 G HA3 -0.009 3.897 3.960 -0.090 0.000 0.288 8 G C -3.185 171.670 174.900 -0.075 0.000 1.286 8 G CA 0.105 45.164 45.100 -0.069 0.000 0.865 8 G HN -0.437 7.828 8.290 -0.043 0.000 0.506 9 E N -1.772 118.375 120.200 -0.087 0.000 2.343 9 E HA 0.464 4.764 4.350 -0.084 0.000 0.270 9 E C -1.781 174.749 176.600 -0.116 0.000 0.895 9 E CA -0.907 55.439 56.400 -0.089 0.000 0.767 9 E CB 3.711 33.369 29.700 -0.070 0.000 1.248 9 E HN 0.114 8.421 8.360 -0.089 0.000 0.440 10 A N 0.279 123.020 122.820 -0.132 0.000 2.593 10 A HA 0.605 4.965 4.320 -0.136 -0.122 0.290 10 A C -2.458 175.018 177.584 -0.180 0.000 1.126 10 A CA -1.291 50.651 52.037 -0.159 0.000 0.695 10 A CB 3.758 22.645 19.000 -0.190 0.000 1.290 10 A HN 0.243 8.318 8.150 -0.125 0.000 0.414 11 I N -1.231 119.224 120.570 -0.191 0.000 2.499 11 I HA 0.288 4.335 4.170 -0.204 0.000 0.288 11 I C -1.015 174.951 176.117 -0.251 0.000 1.048 11 I CA -2.747 58.434 61.300 -0.199 0.000 1.062 11 I CB 3.417 41.331 38.000 -0.143 0.000 1.238 11 I HN -0.030 7.963 8.210 -0.172 0.114 0.426 12 A N 8.573 131.207 122.820 -0.310 0.000 2.541 12 A HA -0.063 4.000 4.320 -0.430 0.000 0.293 12 A C 0.426 177.919 177.584 -0.151 0.000 1.307 12 A CA 0.095 51.948 52.037 -0.307 0.000 0.978 12 A CB -0.797 18.046 19.000 -0.262 0.000 1.111 12 A HN 0.346 8.323 8.150 -0.289 0.000 0.535 13 K N 3.979 124.277 120.400 -0.170 0.000 2.280 13 K HA -0.267 3.821 4.320 -0.387 0.000 0.202 13 K C -0.193 175.990 176.600 -0.696 0.000 1.047 13 K CA 2.898 58.954 56.287 -0.386 0.000 0.942 13 K CB 0.500 32.804 32.500 -0.326 0.000 0.739 13 K HN 0.315 8.488 8.250 -0.127 0.000 0.457 14 F N -5.842 114.131 119.950 0.037 0.000 2.869 14 F HA 0.036 4.578 4.527 0.024 0.000 0.325 14 F C -2.026 173.919 175.800 0.242 0.000 1.184 14 F CA -1.073 56.952 58.000 0.042 0.000 0.951 14 F CB 4.142 43.053 39.000 -0.149 0.000 1.421 14 F HN -0.947 7.412 8.300 0.161 0.038 0.501 15 N N -1.027 117.924 118.700 0.417 0.000 2.498 15 N HA 0.155 5.291 4.740 0.377 -0.170 0.287 15 N C -1.432 174.267 175.510 0.315 0.000 1.097 15 N CA -0.391 52.853 53.050 0.323 0.000 0.973 15 N CB 1.540 40.138 38.487 0.185 0.000 1.153 15 N HN -0.047 8.573 8.380 0.400 0.000 0.472 16 F N 4.028 123.908 119.950 -0.116 0.000 2.495 16 F HA 0.263 4.825 4.527 0.059 0.000 0.327 16 F C -1.791 173.870 175.800 -0.232 0.000 1.103 16 F CA -1.129 56.692 58.000 -0.299 0.000 0.949 16 F CB 3.576 41.865 39.000 -1.185 0.000 1.142 16 F HN 0.202 8.508 8.300 0.010 0.000 0.457 17 N N 5.859 124.259 118.700 -0.501 0.000 2.776 17 N HA 0.108 4.820 4.740 -0.047 0.000 0.245 17 N C -0.810 174.554 175.510 -0.243 0.000 1.121 17 N CA -1.386 51.526 53.050 -0.230 0.000 0.852 17 N CB 0.722 39.103 38.487 -0.177 0.000 1.142 17 N HN 0.054 7.839 8.380 -0.992 0.000 0.514 18 G N -0.060 108.823 108.800 0.139 0.000 2.467 18 G HA2 -0.073 4.060 3.960 0.288 0.000 0.257 18 G HA3 -0.073 4.139 3.960 0.420 0.000 0.257 18 G C -1.045 173.915 174.900 0.101 0.000 1.227 18 G CA -0.202 45.063 45.100 0.275 0.000 0.835 18 G HN -0.044 8.414 8.290 0.280 0.000 0.556 19 D N 1.832 122.278 120.400 0.078 0.000 2.463 19 D HA 0.166 4.823 4.640 0.028 0.000 0.237 19 D C 0.344 176.669 176.300 0.042 0.000 1.013 19 D CA 0.809 54.832 54.000 0.038 0.000 0.910 19 D CB 1.610 42.419 40.800 0.014 0.000 1.080 19 D HN -0.053 8.603 8.370 0.105 -0.223 0.498 20 T N -0.931 113.654 114.554 0.053 0.000 2.907 20 T HA 0.209 4.572 4.350 0.023 0.000 0.284 20 T C 1.110 175.835 174.700 0.042 0.000 1.004 20 T CA -1.632 60.489 62.100 0.034 0.000 1.063 20 T CB 1.988 70.865 68.868 0.015 0.000 0.992 20 T HN -0.608 7.917 8.240 0.075 -0.240 0.483 21 Q N 3.552 123.368 119.800 0.026 0.000 2.112 21 Q HA -0.413 3.950 4.340 0.037 0.000 0.206 21 Q C 0.753 176.768 176.000 0.025 0.000 0.987 21 Q CA 3.340 59.160 55.803 0.027 0.000 0.858 21 Q CB -0.085 28.663 28.738 0.016 0.000 0.905 21 Q HN 0.449 8.730 8.270 0.018 0.000 0.420 22 V N -4.010 115.908 119.914 0.007 0.000 2.317 22 V HA -0.364 3.748 4.120 -0.014 0.000 0.251 22 V C 0.920 177.017 176.094 0.005 0.000 1.065 22 V CA 2.385 64.677 62.300 -0.012 0.000 1.049 22 V CB -0.602 31.192 31.823 -0.048 0.000 0.651 22 V HN -0.105 8.080 8.190 0.001 0.006 0.450 23 E N -3.952 116.274 120.200 0.042 0.000 2.349 23 E HA -0.066 4.501 4.350 0.055 -0.184 0.265 23 E C -0.993 175.662 176.600 0.092 0.000 1.064 23 E CA 0.168 56.622 56.400 0.091 0.000 0.886 23 E CB 0.811 30.646 29.700 0.224 0.000 1.036 23 E HN -0.536 7.742 8.360 0.045 0.109 0.413 24 M N 3.221 122.849 119.600 0.047 0.000 2.393 24 M HA 0.308 4.843 4.480 0.092 0.000 0.316 24 M C -2.159 174.095 176.300 -0.076 0.000 1.087 24 M CA -1.472 53.869 55.300 0.069 0.000 0.937 24 M CB 2.877 35.589 32.600 0.187 0.000 1.668 24 M HN -0.194 8.078 8.290 -0.029 0.000 0.438 25 S N 2.971 118.688 115.700 0.028 0.000 2.525 25 S HA 0.208 4.616 4.470 -0.104 0.000 0.290 25 S C -1.443 173.132 174.600 -0.042 0.000 1.152 25 S CA -1.043 57.139 58.200 -0.029 0.000 1.072 25 S CB 1.565 64.820 63.200 0.092 0.000 1.027 25 S HN 0.077 8.435 8.310 0.079 0.000 0.500 26 F N -2.407 117.625 119.950 0.137 0.000 2.588 26 F HA 0.395 4.945 4.527 0.039 0.000 0.310 26 F C -1.611 174.245 175.800 0.093 0.000 1.082 26 F CA -2.153 55.879 58.000 0.052 0.000 0.929 26 F CB 2.403 41.360 39.000 -0.072 0.000 1.254 26 F HN -0.003 7.818 8.300 -0.798 0.000 0.455 27 R N 0.969 121.652 120.500 0.305 0.000 2.404 27 R HA 0.092 4.558 4.340 0.210 0.000 0.291 27 R C -0.649 175.773 176.300 0.204 0.000 1.025 27 R CA -1.513 54.715 56.100 0.214 0.000 0.991 27 R CB 2.259 32.632 30.300 0.121 0.000 1.053 27 R HN 0.427 8.848 8.270 0.252 0.000 0.479 28 K N 5.376 125.878 120.400 0.169 0.000 2.437 28 K HA -0.543 4.022 4.320 0.091 -0.190 0.277 28 K C 0.604 177.212 176.600 0.012 0.000 1.073 28 K CA 1.789 58.124 56.287 0.081 0.000 1.105 28 K CB -0.715 31.810 32.500 0.042 0.000 0.881 28 K HN 0.464 8.817 8.250 0.171 0.000 0.475 29 G N 6.972 115.750 108.800 -0.036 0.000 2.313 29 G HA2 -0.406 3.506 3.960 -0.079 0.000 0.215 29 G HA3 -0.406 3.532 3.960 -0.037 0.000 0.215 29 G C -0.348 174.521 174.900 -0.052 0.000 1.023 29 G CA -0.386 44.682 45.100 -0.053 0.000 0.626 29 G HN 0.387 8.642 8.290 -0.058 0.000 0.503 30 E N 2.170 122.356 120.200 -0.023 0.000 2.467 30 E HA -0.221 4.120 4.350 -0.015 0.000 0.264 30 E C -0.903 175.648 176.600 -0.081 0.000 1.020 30 E CA 0.856 57.242 56.400 -0.023 0.000 0.945 30 E CB 0.662 30.381 29.700 0.031 0.000 0.942 30 E HN -0.217 7.964 8.360 0.012 0.187 0.449 31 R N 2.410 122.871 120.500 -0.066 0.000 2.234 31 R HA 0.096 4.366 4.340 -0.115 0.000 0.324 31 R C 0.096 176.337 176.300 -0.097 0.000 1.054 31 R CA -0.190 55.858 56.100 -0.087 0.000 0.912 31 R CB 0.542 30.808 30.300 -0.057 0.000 1.030 31 R HN 0.270 8.516 8.270 -0.039 0.000 0.455 32 I N 8.970 129.446 120.570 -0.155 0.000 2.307 32 I HA 0.150 4.404 4.170 -0.093 -0.140 0.287 32 I C -0.300 175.777 176.117 -0.066 0.000 1.054 32 I CA -0.735 60.476 61.300 -0.147 0.000 1.218 32 I CB 0.375 38.168 38.000 -0.346 0.000 1.398 32 I HN -0.175 7.923 8.210 -0.186 0.000 0.475 33 T N 10.089 124.634 114.554 -0.016 0.000 2.933 33 T HA -0.129 4.207 4.350 -0.022 0.000 0.263 33 T C -0.153 174.563 174.700 0.026 0.000 0.925 33 T CA 1.106 63.205 62.100 -0.001 0.000 1.156 33 T CB -1.089 67.785 68.868 0.009 0.000 0.916 33 T HN -0.061 8.175 8.240 -0.006 0.000 0.601 34 L N 7.023 128.248 121.223 0.004 0.000 2.601 34 L HA -0.345 4.204 4.340 0.087 -0.157 0.277 34 L C 0.346 177.226 176.870 0.017 0.000 1.219 34 L CA 1.393 56.241 54.840 0.014 0.000 0.915 34 L CB -0.568 41.443 42.059 -0.079 0.000 1.160 34 L HN 0.098 8.309 8.230 -0.032 0.000 0.494 35 L N 2.898 124.146 121.223 0.042 0.000 2.519 35 L HA 0.224 4.576 4.340 0.021 0.000 0.194 35 L C -0.268 176.621 176.870 0.031 0.000 1.072 35 L CA 0.553 55.412 54.840 0.032 0.000 0.845 35 L CB 1.388 43.469 42.059 0.038 0.000 1.138 35 L HN 0.111 8.383 8.230 0.070 0.000 0.487 36 R N -5.900 114.628 120.500 0.047 0.000 2.690 36 R HA 0.224 4.604 4.340 0.066 0.000 0.269 36 R C -2.843 173.526 176.300 0.115 0.000 1.037 36 R CA -0.951 55.187 56.100 0.063 0.000 0.877 36 R CB 1.761 32.082 30.300 0.036 0.000 1.255 36 R HN -0.881 7.421 8.270 0.052 0.000 0.467 37 Q N 0.877 120.773 119.800 0.160 0.000 2.331 37 Q HA 0.041 4.553 4.340 0.287 0.000 0.257 37 Q C -0.629 175.398 176.000 0.044 0.000 0.957 37 Q CA -0.286 55.633 55.803 0.193 0.000 0.923 37 Q CB 0.902 29.794 28.738 0.256 0.000 1.212 37 Q HN 0.353 8.701 8.270 0.130 0.000 0.443 38 V N 8.209 128.120 119.914 -0.004 0.000 2.221 38 V HA -0.200 3.902 4.120 -0.031 0.000 0.242 38 V C 0.657 176.734 176.094 -0.029 0.000 1.041 38 V CA 2.010 64.290 62.300 -0.033 0.000 0.995 38 V CB 0.450 32.232 31.823 -0.068 0.000 0.635 38 V HN 0.104 8.288 8.190 -0.011 0.000 0.448 39 D N -3.704 116.692 120.400 -0.006 0.000 2.621 39 D HA 0.226 4.862 4.640 -0.008 0.000 0.255 39 D C -0.082 176.205 176.300 -0.021 0.000 1.122 39 D CA -0.722 53.288 54.000 0.017 0.000 1.096 39 D CB 2.385 43.234 40.800 0.082 0.000 1.282 39 D HN -0.655 7.731 8.370 0.027 0.000 0.619 40 E N -1.147 119.056 120.200 0.004 0.000 2.274 40 E HA -0.238 4.062 4.350 -0.082 0.000 0.194 40 E C -0.413 176.128 176.600 -0.097 0.000 0.996 40 E CA 2.092 58.465 56.400 -0.045 0.000 0.840 40 E CB 0.329 30.027 29.700 -0.004 0.000 0.772 40 E HN 0.344 8.728 8.360 0.040 0.000 0.491 41 N N -2.665 116.028 118.700 -0.010 0.000 2.497 41 N HA 0.218 4.822 4.740 -0.226 0.000 0.284 41 N C -1.816 173.461 175.510 -0.387 0.000 1.459 41 N CA -0.638 52.320 53.050 -0.153 0.000 0.899 41 N CB 0.436 38.871 38.487 -0.087 0.000 1.316 41 N HN -0.264 8.167 8.380 0.152 0.040 0.500 42 W N -1.777 119.356 121.300 -0.278 0.000 3.423 42 W HA 0.356 5.133 4.660 -0.146 -0.204 0.330 42 W C -1.795 174.492 176.519 -0.386 0.000 1.102 42 W CA -0.253 56.941 57.345 -0.251 0.000 1.261 42 W CB 2.184 31.533 29.460 -0.185 0.000 1.283 42 W HN -0.647 7.420 8.180 -0.188 0.000 0.447 43 Y N 1.743 121.965 120.300 -0.131 0.000 2.387 43 Y HA 0.161 4.638 4.550 -0.122 0.000 0.330 43 Y C -1.567 173.776 175.900 -0.928 0.000 1.133 43 Y CA -0.743 57.197 58.100 -0.266 0.000 1.152 43 Y CB 2.983 41.494 38.460 0.085 0.000 1.215 43 Y HN 0.581 8.833 8.280 -0.047 0.000 0.466 44 E N 0.432 120.479 120.200 -0.254 0.000 2.212 44 E HA 0.407 4.492 4.350 -0.642 -0.120 0.270 44 E C -0.934 175.685 176.600 0.032 0.000 0.956 44 E CA -2.092 54.129 56.400 -0.298 0.000 0.825 44 E CB 3.865 33.503 29.700 -0.104 0.000 1.167 44 E HN 0.293 8.691 8.360 0.063 0.000 0.400 45 G N 1.443 110.358 108.800 0.191 0.000 2.368 45 G HA2 0.282 4.402 3.960 0.154 0.000 0.293 45 G HA3 0.282 4.461 3.960 0.366 0.000 0.293 45 G C -2.711 172.342 174.900 0.256 0.000 1.467 45 G CA 0.320 45.583 45.100 0.272 0.000 0.804 45 G HN -0.406 7.965 8.290 0.134 0.000 0.535 46 R N -2.641 117.950 120.500 0.151 0.000 2.875 46 R HA 0.790 5.323 4.340 0.144 -0.107 0.251 46 R C -2.026 174.327 176.300 0.088 0.000 1.123 46 R CA -2.329 53.842 56.100 0.117 0.000 1.064 46 R CB 3.464 33.810 30.300 0.076 0.000 1.205 46 R HN -0.272 8.067 8.270 0.115 0.000 0.503 47 I N -1.539 119.078 120.570 0.077 0.000 2.509 47 I HA 0.656 4.849 4.170 0.039 0.000 0.293 47 I C -2.100 174.042 176.117 0.042 0.000 1.020 47 I CA -4.836 56.498 61.300 0.057 0.000 1.088 47 I CB 2.057 40.105 38.000 0.079 0.000 1.267 47 I HN -0.241 8.017 8.210 0.081 0.000 0.430 48 P HA -0.009 4.423 4.420 0.021 0.000 0.271 48 P C 0.335 177.650 177.300 0.024 0.000 1.226 48 P CA 0.467 63.580 63.100 0.021 0.000 0.765 48 P CB 0.178 31.885 31.700 0.011 0.000 0.835 49 G N 6.258 115.072 108.800 0.023 0.000 2.317 49 G HA2 -0.257 3.714 3.960 0.019 0.000 0.227 49 G HA3 -0.257 3.717 3.960 0.023 0.000 0.227 49 G C 0.348 175.265 174.900 0.028 0.000 1.042 49 G CA 0.466 45.580 45.100 0.023 0.000 0.623 49 G HN 0.654 8.957 8.290 0.022 0.000 0.509 50 T N -1.394 113.181 114.554 0.035 0.000 3.001 50 T HA -0.040 4.331 4.350 0.035 0.000 0.251 50 T C 0.749 175.473 174.700 0.040 0.000 1.040 50 T CA -0.640 61.484 62.100 0.039 0.000 0.985 50 T CB 1.601 70.499 68.868 0.050 0.000 1.011 50 T HN -0.480 7.690 8.240 0.038 0.093 0.509 51 S N -0.064 115.659 115.700 0.039 0.000 3.420 51 S HA -0.465 4.028 4.470 0.038 0.000 0.367 51 S C -0.609 174.018 174.600 0.045 0.000 1.063 51 S CA 1.261 59.484 58.200 0.038 0.000 1.073 51 S CB -1.073 62.145 63.200 0.029 0.000 0.905 51 S HN -0.336 7.951 8.310 0.037 0.044 0.485 52 R N -2.062 118.472 120.500 0.058 0.000 2.649 52 R HA -0.051 4.323 4.340 0.056 0.000 0.270 52 R C -1.842 174.506 176.300 0.080 0.000 1.105 52 R CA 0.556 56.696 56.100 0.067 0.000 1.193 52 R CB 1.466 31.814 30.300 0.080 0.000 1.120 52 R HN -0.864 7.415 8.270 0.061 0.028 0.561 53 Q N -0.477 119.370 119.800 0.079 0.000 2.320 53 Q HA 0.237 4.792 4.340 0.110 -0.149 0.272 53 Q C -1.819 174.225 176.000 0.074 0.000 1.023 53 Q CA -0.702 55.150 55.803 0.081 0.000 0.855 53 Q CB 3.658 32.428 28.738 0.052 0.000 1.367 53 Q HN 0.177 8.489 8.270 0.070 0.000 0.406 54 G N 2.294 111.142 108.800 0.080 0.000 2.435 54 G HA2 0.434 4.433 3.960 0.009 0.000 0.228 54 G HA3 0.434 4.462 3.960 0.063 -0.030 0.228 54 G C -2.751 172.135 174.900 -0.024 0.000 1.198 54 G CA 0.418 45.542 45.100 0.040 0.000 0.948 54 G HN -0.291 8.061 8.290 0.104 0.000 0.487 55 I N -4.689 115.854 120.570 -0.045 0.000 3.108 55 I HA 0.843 4.746 4.170 -0.445 0.000 0.312 55 I C -2.408 173.699 176.117 -0.017 0.000 1.095 55 I CA -2.602 58.594 61.300 -0.173 0.000 1.000 55 I CB 4.055 41.990 38.000 -0.107 0.000 1.229 55 I HN -0.250 7.962 8.210 0.003 0.000 0.454 56 F N -6.289 113.850 119.950 0.316 0.000 2.769 56 F HA 0.531 5.075 4.527 0.027 0.000 0.313 56 F C -3.491 172.258 175.800 -0.085 0.000 1.146 56 F CA -2.439 55.594 58.000 0.055 0.000 0.934 56 F CB -0.160 38.776 39.000 -0.107 0.000 1.283 56 F HN -0.305 7.862 8.300 -0.222 0.000 0.443 57 P HA 0.270 4.135 4.420 -1.268 -0.205 0.272 57 P C 0.163 177.478 177.300 0.025 0.000 1.240 57 P CA -0.978 61.742 63.100 -0.633 0.000 0.791 57 P CB 1.165 32.509 31.700 -0.593 0.000 0.978 58 I N -1.225 119.320 120.570 -0.042 0.000 2.188 58 I HA -0.250 4.126 4.170 0.343 0.000 0.237 58 I C 1.813 178.053 176.117 0.206 0.000 1.073 58 I CA 1.470 62.867 61.300 0.163 0.000 1.359 58 I CB -1.403 36.638 38.000 0.069 0.000 1.083 58 I HN 0.192 8.250 8.210 -0.253 0.000 0.412 59 T N -2.047 112.602 114.554 0.159 0.000 2.736 59 T HA -0.468 3.958 4.350 0.127 0.000 0.265 59 T C 1.225 176.072 174.700 0.245 0.000 1.031 59 T CA 3.408 65.613 62.100 0.175 0.000 1.155 59 T CB -0.861 68.097 68.868 0.150 0.000 0.849 59 T HN 0.153 8.443 8.240 0.085 0.000 0.471 60 Y N -1.438 118.966 120.300 0.172 0.000 2.114 60 Y HA -0.194 4.576 4.550 0.367 0.000 0.284 60 Y C 0.205 176.165 175.900 0.100 0.000 1.143 60 Y CA 1.547 59.812 58.100 0.276 0.000 1.135 60 Y CB -0.035 38.709 38.460 0.474 0.000 0.980 60 Y HN -0.542 8.067 8.280 0.588 0.024 0.499 61 V N -6.651 113.348 119.914 0.141 0.000 2.472 61 V HA 0.440 4.601 4.120 -0.207 -0.165 0.290 61 V C -0.977 175.107 176.094 -0.017 0.000 1.037 61 V CA -2.586 59.647 62.300 -0.112 0.000 0.908 61 V CB 1.019 32.645 31.823 -0.328 0.000 0.985 61 V HN -0.459 7.807 8.190 0.257 0.078 0.454 62 D N 6.277 126.632 120.400 -0.076 0.000 2.427 62 D HA 0.235 4.877 4.640 0.003 0.000 0.226 62 D C -0.912 175.345 176.300 -0.072 0.000 1.076 62 D CA -1.375 52.598 54.000 -0.045 0.000 0.849 62 D CB 1.564 42.330 40.800 -0.057 0.000 1.052 62 D HN 0.424 8.599 8.370 -0.133 0.115 0.515 63 V N 5.394 125.273 119.914 -0.059 0.000 2.686 63 V HA -0.036 4.154 4.120 -0.121 -0.144 0.295 63 V C -0.733 175.321 176.094 -0.067 0.000 1.055 63 V CA 0.203 62.445 62.300 -0.097 0.000 1.050 63 V CB 0.859 32.590 31.823 -0.152 0.000 0.984 63 V HN 0.266 8.446 8.190 -0.016 0.000 0.482 64 I N 6.533 127.059 120.570 -0.072 0.000 2.494 64 I HA -0.096 4.047 4.170 -0.045 0.000 0.250 64 I C 0.741 176.832 176.117 -0.043 0.000 1.112 64 I CA 0.886 62.155 61.300 -0.052 0.000 1.438 64 I CB 0.699 38.668 38.000 -0.053 0.000 1.111 64 I HN -0.075 8.083 8.210 -0.087 0.000 0.431 65 S N 1.261 116.930 115.700 -0.052 0.000 2.670 65 S HA -0.179 4.273 4.470 -0.030 0.000 0.328 65 S C 0.277 174.860 174.600 -0.028 0.000 1.179 65 S CA 1.097 59.273 58.200 -0.040 0.000 1.194 65 S CB -0.948 62.224 63.200 -0.047 0.000 1.359 65 S HN -0.098 8.172 8.310 -0.067 0.000 0.555 66 G N 5.842 114.634 108.800 -0.013 0.000 2.664 66 G HA2 0.312 4.277 3.960 0.008 0.000 0.303 66 G HA3 0.312 4.277 3.960 0.007 0.000 0.303 66 G C -2.995 171.908 174.900 0.005 0.000 1.243 66 G CA -0.464 44.638 45.100 0.002 0.000 0.826 66 G HN -0.712 7.569 8.290 -0.015 0.000 0.498 67 P HA 0.164 4.589 4.420 0.009 0.000 0.275 67 P C -1.206 176.097 177.300 0.005 0.000 1.270 67 P CA -0.711 62.395 63.100 0.010 0.000 0.791 67 P CB 0.833 32.542 31.700 0.015 0.000 1.089 68 S N -0.523 115.179 115.700 0.004 0.000 2.525 68 S HA 0.108 4.577 4.470 -0.001 0.000 0.278 68 S C -0.145 174.456 174.600 0.002 0.000 1.234 68 S CA 0.161 58.362 58.200 0.001 0.000 1.058 68 S CB 0.571 63.772 63.200 0.001 0.000 0.983 68 S HN -0.067 8.246 8.310 0.006 0.000 0.495 69 S N 4.844 120.544 115.700 0.000 0.000 2.536 69 S HA 0.203 4.674 4.470 0.003 0.000 0.271 69 S C -0.096 174.503 174.600 -0.002 0.000 1.134 69 S CA -0.129 58.072 58.200 0.001 0.000 0.897 69 S CB 1.155 64.357 63.200 0.002 0.000 1.094 69 S HN 0.226 8.535 8.310 -0.002 0.000 0.473 70 G N 0.000 108.799 108.800 -0.001 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 70 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 70 G HN 0.000 8.290 8.290 0.001 0.000 0.925