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 1wfw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSTM TVIKDYYALK ENEICVSQGE VVQVLAVNQQ NMCLVYQPAS DATA SEQUENCE DHSPAAEGWV PGSILAPFSG PSSG 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 3.956 3.960 -0.007 0.000 0.000 1 G C 0.000 174.893 174.900 -0.012 0.000 0.000 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.000 2 S N -0.658 115.034 115.700 -0.014 0.000 2.634 2 S HA 0.403 4.861 4.470 -0.020 0.000 0.261 2 S C -0.148 174.444 174.600 -0.014 0.000 1.271 2 S CA -0.068 58.121 58.200 -0.017 0.000 0.985 2 S CB 1.530 64.718 63.200 -0.021 0.000 0.968 2 S HN 0.602 8.905 8.310 -0.012 0.000 0.568 3 S N -0.222 115.468 115.700 -0.016 0.000 2.668 3 S HA 0.162 4.625 4.470 -0.012 0.000 0.244 3 S C -1.001 173.591 174.600 -0.014 0.000 1.140 3 S CA -0.310 57.883 58.200 -0.013 0.000 1.134 3 S CB -0.352 62.840 63.200 -0.013 0.000 0.954 3 S HN 0.415 8.714 8.310 -0.019 0.000 0.490 4 G N 2.332 111.123 108.800 -0.014 0.000 3.017 4 G HA2 -0.273 3.679 3.960 -0.013 0.000 0.680 4 G HA3 -0.273 3.679 3.960 -0.013 0.000 0.680 4 G C -0.591 174.298 174.900 -0.018 0.000 1.179 4 G CA -0.418 44.673 45.100 -0.014 0.000 1.142 4 G HN -0.238 8.043 8.290 -0.015 0.000 0.489 5 S N 0.773 116.462 115.700 -0.018 0.000 2.617 5 S HA 0.177 4.629 4.470 -0.030 0.000 0.259 5 S C 0.454 175.041 174.600 -0.022 0.000 1.301 5 S CA -0.535 57.651 58.200 -0.024 0.000 0.984 5 S CB 0.785 63.972 63.200 -0.022 0.000 0.954 5 S HN 0.291 8.592 8.310 -0.015 0.000 0.572 6 S N 0.928 116.612 115.700 -0.027 0.000 2.807 6 S HA 0.120 4.579 4.470 -0.018 0.000 0.247 6 S C -0.053 174.533 174.600 -0.023 0.000 1.078 6 S CA -0.111 58.074 58.200 -0.024 0.000 0.867 6 S CB 0.642 63.825 63.200 -0.027 0.000 0.797 6 S HN 0.259 8.548 8.310 -0.035 0.000 0.515 7 G N 2.395 111.176 108.800 -0.031 0.000 2.572 7 G HA2 0.017 3.959 3.960 -0.029 0.000 0.261 7 G HA3 0.017 4.086 3.960 -0.040 -0.133 0.261 7 G C -1.504 173.387 174.900 -0.016 0.000 1.197 7 G CA -0.453 44.629 45.100 -0.030 0.000 0.870 7 G HN 0.118 8.384 8.290 -0.039 0.000 0.548 8 S N -0.135 115.559 115.700 -0.010 0.000 2.456 8 S HA 0.279 4.756 4.470 0.012 0.000 0.316 8 S C -0.355 174.256 174.600 0.018 0.000 1.089 8 S CA -0.823 57.382 58.200 0.007 0.000 1.101 8 S CB 1.882 65.087 63.200 0.008 0.000 0.995 8 S HN 0.016 8.315 8.310 -0.018 0.000 0.468 9 T N 8.932 123.514 114.554 0.045 0.000 2.799 9 T HA 0.043 4.568 4.350 0.029 -0.158 0.296 9 T C -0.650 174.102 174.700 0.086 0.000 0.947 9 T CA 1.549 63.687 62.100 0.063 0.000 1.141 9 T CB 0.358 69.295 68.868 0.115 0.000 0.891 9 T HN 0.662 8.932 8.240 0.051 0.000 0.533 10 M N 7.204 126.821 119.600 0.029 0.000 2.464 10 M HA 0.668 5.337 4.480 0.089 -0.136 0.308 10 M C -1.305 174.967 176.300 -0.047 0.000 1.127 10 M CA -1.035 54.280 55.300 0.025 0.000 0.913 10 M CB 4.527 37.127 32.600 0.001 0.000 1.689 10 M HN 0.761 9.050 8.290 -0.002 0.000 0.445 11 T N 4.737 119.264 114.554 -0.045 0.000 2.771 11 T HA 0.418 4.815 4.350 -0.177 -0.153 0.281 11 T C 0.067 174.729 174.700 -0.063 0.000 0.982 11 T CA -0.383 61.642 62.100 -0.125 0.000 0.978 11 T CB 0.925 69.675 68.868 -0.197 0.000 0.930 11 T HN 0.034 8.295 8.240 0.035 0.000 0.447 12 V N 7.727 127.597 119.914 -0.074 0.000 2.475 12 V HA -0.288 3.998 4.120 -0.055 -0.199 0.292 12 V C 1.163 177.237 176.094 -0.034 0.000 1.003 12 V CA 1.619 63.887 62.300 -0.054 0.000 1.120 12 V CB -1.115 30.677 31.823 -0.053 0.000 0.937 12 V HN 0.760 8.894 8.190 -0.093 0.000 0.476 13 I N 3.859 124.416 120.570 -0.022 0.000 2.852 13 I HA -0.050 4.120 4.170 -0.001 0.000 0.264 13 I C -0.263 175.849 176.117 -0.009 0.000 1.179 13 I CA 1.193 62.489 61.300 -0.007 0.000 1.480 13 I CB 0.465 38.467 38.000 0.002 0.000 1.111 13 I HN 0.450 8.644 8.210 -0.026 0.000 0.441 14 K N -1.796 118.593 120.400 -0.018 0.000 2.477 14 K HA 0.195 4.506 4.320 -0.015 0.000 0.255 14 K C -1.448 175.129 176.600 -0.037 0.000 0.952 14 K CA -1.996 54.278 56.287 -0.021 0.000 0.826 14 K CB 3.287 35.777 32.500 -0.016 0.000 1.331 14 K HN -0.882 7.353 8.250 -0.025 0.000 0.437 15 D N 1.111 121.475 120.400 -0.060 0.000 2.378 15 D HA -0.196 4.497 4.640 -0.080 -0.101 0.238 15 D C -0.799 175.372 176.300 -0.216 0.000 1.180 15 D CA 1.325 55.254 54.000 -0.119 0.000 0.895 15 D CB 0.837 41.567 40.800 -0.117 0.000 1.192 15 D HN 0.030 8.373 8.370 -0.045 0.000 0.438 16 Y N 3.177 123.178 120.300 -0.498 0.000 2.624 16 Y HA 0.151 4.213 4.550 -0.812 0.000 0.334 16 Y C -2.397 173.124 175.900 -0.630 0.000 1.155 16 Y CA -0.589 57.143 58.100 -0.614 0.000 1.046 16 Y CB 4.057 42.358 38.460 -0.265 0.000 1.316 16 Y HN 0.222 8.366 8.280 -0.226 0.000 0.457 17 Y N -0.480 119.179 120.300 -1.069 0.000 2.462 17 Y HA 0.131 4.488 4.550 -0.322 0.000 0.346 17 Y C -1.491 173.906 175.900 -0.839 0.000 0.976 17 Y CA -2.493 55.201 58.100 -0.676 0.000 1.044 17 Y CB 2.884 41.102 38.460 -0.404 0.000 1.230 17 Y HN 0.139 7.127 8.280 -2.153 0.000 0.455 18 A N 1.952 124.727 122.820 -0.074 0.000 2.457 18 A HA -0.037 4.437 4.320 0.255 0.000 0.298 18 A C -0.879 176.721 177.584 0.027 0.000 1.288 18 A CA -0.007 52.082 52.037 0.087 0.000 0.956 18 A CB -0.216 18.866 19.000 0.138 0.000 1.135 18 A HN 0.098 8.265 8.150 0.029 0.000 0.535 19 L N 3.298 124.541 121.223 0.033 0.000 2.217 19 L HA -0.115 4.220 4.340 -0.008 0.000 0.211 19 L C 0.586 177.476 176.870 0.034 0.000 1.107 19 L CA 2.061 56.914 54.840 0.021 0.000 0.783 19 L CB 0.244 42.322 42.059 0.033 0.000 0.919 19 L HN 0.470 8.954 8.230 0.087 -0.202 0.442 20 K N -2.428 118.010 120.400 0.064 0.000 2.303 20 K HA 0.239 4.574 4.320 0.025 0.000 0.233 20 K C -0.977 175.658 176.600 0.058 0.000 1.046 20 K CA -1.204 55.110 56.287 0.045 0.000 0.895 20 K CB 1.686 34.204 32.500 0.030 0.000 1.220 20 K HN -0.621 7.950 8.250 0.105 -0.258 0.470 21 E N -0.804 119.423 120.200 0.045 0.000 2.107 21 E HA -0.290 4.088 4.350 0.046 0.000 0.191 21 E C 0.422 177.071 176.600 0.081 0.000 0.982 21 E CA 2.390 58.821 56.400 0.051 0.000 0.809 21 E CB 0.054 29.775 29.700 0.036 0.000 0.756 21 E HN 0.374 8.752 8.360 0.030 0.000 0.459 22 N N -1.780 116.983 118.700 0.105 0.000 2.270 22 N HA -0.183 4.652 4.740 0.157 0.000 0.181 22 N C 0.294 175.947 175.510 0.240 0.000 1.016 22 N CA 1.395 54.555 53.050 0.184 0.000 0.870 22 N CB -0.412 38.215 38.487 0.232 0.000 0.979 22 N HN -0.051 8.375 8.380 0.076 0.000 0.431 23 E N -1.224 119.111 120.200 0.224 0.000 2.398 23 E HA -0.175 4.564 4.350 0.311 -0.202 0.263 23 E C -0.441 176.274 176.600 0.192 0.000 1.046 23 E CA 0.764 57.319 56.400 0.259 0.000 0.908 23 E CB 0.445 30.322 29.700 0.295 0.000 0.963 23 E HN -0.524 7.939 8.360 0.172 0.000 0.431 24 I N -3.854 116.831 120.570 0.191 0.000 2.740 24 I HA 0.344 4.577 4.170 0.105 0.000 0.303 24 I C -0.766 175.460 176.117 0.182 0.000 1.044 24 I CA -2.257 59.121 61.300 0.129 0.000 1.064 24 I CB 2.967 40.995 38.000 0.048 0.000 1.249 24 I HN -0.395 7.941 8.210 0.211 0.000 0.433 25 C N 3.720 123.087 119.300 0.112 0.000 2.527 25 C HA -0.031 4.529 4.460 0.167 0.000 0.396 25 C C -0.595 174.423 174.990 0.046 0.000 1.289 25 C CA 0.129 59.207 59.018 0.099 0.000 2.047 25 C CB 0.355 28.119 27.740 0.040 0.000 2.568 25 C HN 0.190 8.464 8.230 0.073 0.000 0.573 26 V N -0.538 119.410 119.914 0.056 0.000 3.159 26 V HA 0.845 5.139 4.120 -0.047 -0.203 0.308 26 V C -1.820 174.248 176.094 -0.043 0.000 1.190 26 V CA -2.962 59.334 62.300 -0.007 0.000 1.037 26 V CB 4.158 35.988 31.823 0.012 0.000 1.060 26 V HN 0.228 8.483 8.190 0.108 0.000 0.437 27 S N -0.536 115.136 115.700 -0.047 0.000 2.632 27 S HA 0.464 5.101 4.470 -0.047 -0.194 0.289 27 S C -1.580 173.010 174.600 -0.017 0.000 1.115 27 S CA -2.486 55.693 58.200 -0.035 0.000 0.889 27 S CB 2.370 65.556 63.200 -0.022 0.000 1.116 27 S HN -0.070 8.365 8.310 -0.031 -0.144 0.486 28 Q N 3.468 123.261 119.800 -0.013 0.000 2.256 28 Q HA -0.427 3.988 4.340 -0.019 -0.086 0.281 28 Q C 0.479 176.476 176.000 -0.006 0.000 1.162 28 Q CA 1.890 57.686 55.803 -0.011 0.000 0.943 28 Q CB -0.657 28.079 28.738 -0.003 0.000 1.195 28 Q HN 0.247 8.510 8.270 -0.013 0.000 0.403 29 G N 5.874 114.659 108.800 -0.024 0.000 2.797 29 G HA2 -0.302 3.633 3.960 -0.040 0.000 0.195 29 G HA3 -0.302 3.649 3.960 -0.014 0.000 0.195 29 G C -0.513 174.346 174.900 -0.067 0.000 1.026 29 G CA -0.391 44.689 45.100 -0.035 0.000 0.759 29 G HN 0.647 8.815 8.290 -0.034 0.101 0.475 30 E N 1.894 122.066 120.200 -0.047 0.000 2.415 30 E HA -0.134 4.186 4.350 -0.051 0.000 0.262 30 E C -1.376 175.156 176.600 -0.114 0.000 1.038 30 E CA 0.618 56.984 56.400 -0.056 0.000 0.921 30 E CB 1.150 30.839 29.700 -0.019 0.000 0.950 30 E HN -0.437 7.908 8.360 -0.026 0.000 0.438 31 V N 1.072 120.907 119.914 -0.133 0.000 2.409 31 V HA 0.291 4.436 4.120 -0.199 -0.145 0.291 31 V C -0.525 175.512 176.094 -0.095 0.000 1.020 31 V CA -0.701 61.492 62.300 -0.179 0.000 0.848 31 V CB 1.120 32.767 31.823 -0.295 0.000 0.990 31 V HN 0.155 8.285 8.190 -0.101 0.000 0.430 32 V N 3.609 123.478 119.914 -0.075 0.000 3.158 32 V HA 0.640 4.760 4.120 -0.001 0.000 0.315 32 V C -2.085 174.001 176.094 -0.013 0.000 1.148 32 V CA -3.568 58.714 62.300 -0.031 0.000 1.042 32 V CB 3.289 35.081 31.823 -0.052 0.000 1.101 32 V HN 0.819 8.954 8.190 -0.091 0.000 0.448 33 Q N -0.159 119.652 119.800 0.019 0.000 2.325 33 Q HA 0.386 4.724 4.340 -0.003 0.000 0.270 33 Q C -0.123 175.861 176.000 -0.026 0.000 1.020 33 Q CA -1.348 54.458 55.803 0.005 0.000 0.785 33 Q CB 1.969 30.714 28.738 0.011 0.000 1.259 33 Q HN -0.270 8.034 8.270 0.056 0.000 0.452 34 V N 5.080 124.966 119.914 -0.046 0.000 2.740 34 V HA -0.380 3.771 4.120 -0.118 -0.102 0.303 34 V C -0.720 175.321 176.094 -0.089 0.000 1.054 34 V CA 2.364 64.616 62.300 -0.081 0.000 1.106 34 V CB 0.153 31.941 31.823 -0.059 0.000 0.957 34 V HN 0.072 8.244 8.190 -0.031 0.000 0.486 35 L N 2.898 124.036 121.223 -0.142 0.000 2.694 35 L HA 0.269 4.556 4.340 -0.088 0.000 0.228 35 L C -0.472 176.333 176.870 -0.108 0.000 1.048 35 L CA -0.391 54.372 54.840 -0.128 0.000 0.887 35 L CB 1.727 43.688 42.059 -0.163 0.000 1.265 35 L HN 0.616 8.631 8.230 -0.203 0.092 0.492 36 A N -3.422 119.310 122.820 -0.147 0.000 2.483 36 A HA 0.200 4.517 4.320 -0.004 0.000 0.294 36 A C -3.123 174.482 177.584 0.035 0.000 1.077 36 A CA -0.144 51.871 52.037 -0.036 0.000 0.633 36 A CB 2.007 21.023 19.000 0.026 0.000 1.318 36 A HN -0.850 7.154 8.150 -0.243 0.000 0.455 37 V N -1.462 118.560 119.914 0.179 0.000 2.815 37 V HA 0.702 5.224 4.120 0.358 -0.187 0.314 37 V C -1.017 175.298 176.094 0.369 0.000 1.064 37 V CA -2.392 60.079 62.300 0.285 0.000 0.952 37 V CB 3.830 35.737 31.823 0.141 0.000 1.020 37 V HN 0.122 8.400 8.190 0.147 0.000 0.439 38 N N 3.688 122.575 118.700 0.312 0.000 2.402 38 N HA 0.334 5.087 4.740 0.022 0.000 0.294 38 N C -0.212 175.287 175.510 -0.019 0.000 1.203 38 N CA -1.445 51.608 53.050 0.005 0.000 0.838 38 N CB 2.648 40.854 38.487 -0.469 0.000 1.306 38 N HN 0.179 8.660 8.380 0.340 0.103 0.510 39 Q N 0.786 120.548 119.800 -0.064 0.000 2.439 39 Q HA -0.145 4.187 4.340 -0.014 0.000 0.211 39 Q C 0.514 176.486 176.000 -0.046 0.000 0.978 39 Q CA 2.410 58.188 55.803 -0.041 0.000 0.897 39 Q CB -0.354 28.357 28.738 -0.046 0.000 0.956 39 Q HN 0.342 8.552 8.270 -0.100 0.000 0.483 40 Q N -1.172 118.581 119.800 -0.079 0.000 2.228 40 Q HA -0.054 4.260 4.340 -0.044 0.000 0.211 40 Q C -0.542 175.448 176.000 -0.017 0.000 0.890 40 Q CA -0.750 55.016 55.803 -0.061 0.000 0.953 40 Q CB -0.535 28.140 28.738 -0.105 0.000 1.053 40 Q HN -0.329 7.943 8.270 -0.129 -0.079 0.471 41 N N -2.257 116.446 118.700 0.005 0.000 2.747 41 N HA -0.310 4.453 4.740 0.037 0.000 0.249 41 N C -1.538 174.006 175.510 0.057 0.000 1.107 41 N CA 1.437 54.505 53.050 0.031 0.000 0.707 41 N CB -0.922 37.578 38.487 0.022 0.000 1.054 41 N HN -0.403 7.865 8.380 -0.002 0.111 0.555 42 M N -3.568 116.092 119.600 0.100 0.000 2.654 42 M HA 0.246 4.803 4.480 0.129 0.000 0.310 42 M C -1.167 175.355 176.300 0.370 0.000 1.211 42 M CA -1.854 53.575 55.300 0.214 0.000 0.947 42 M CB 3.400 36.148 32.600 0.247 0.000 1.647 42 M HN -0.858 7.456 8.290 0.072 0.018 0.481 43 C N 0.620 120.103 119.300 0.306 0.000 2.407 43 C HA 0.420 5.162 4.460 0.160 -0.186 0.328 43 C C -0.504 174.356 174.990 -0.216 0.000 1.137 43 C CA -0.616 58.461 59.018 0.098 0.000 1.390 43 C CB 1.667 29.405 27.740 -0.002 0.000 1.989 43 C HN 0.627 8.892 8.230 0.229 0.104 0.432 44 L N 8.391 129.095 121.223 -0.865 0.000 2.774 44 L HA -0.025 3.236 4.340 -1.798 0.000 0.279 44 L C -2.007 174.499 176.870 -0.606 0.000 1.137 44 L CA 0.449 54.425 54.840 -1.439 0.000 1.021 44 L CB -0.442 40.516 42.059 -1.834 0.000 1.366 44 L HN 0.613 8.279 8.230 -0.793 0.088 0.471 45 V N 1.641 121.309 119.914 -0.410 0.000 2.547 45 V HA 0.609 4.848 4.120 -0.160 -0.216 0.299 45 V C -2.117 173.899 176.094 -0.131 0.000 1.040 45 V CA -2.753 59.427 62.300 -0.200 0.000 0.913 45 V CB 2.272 34.009 31.823 -0.143 0.000 0.992 45 V HN -0.167 7.763 8.190 -0.432 0.000 0.449 46 Y N 6.334 126.538 120.300 -0.160 0.000 2.425 46 Y HA 0.111 4.588 4.550 -0.121 0.000 0.347 46 Y C -1.780 174.071 175.900 -0.080 0.000 0.976 46 Y CA -1.122 56.909 58.100 -0.115 0.000 1.190 46 Y CB 1.368 39.770 38.460 -0.097 0.000 1.136 46 Y HN 0.735 8.947 8.280 0.071 0.111 0.517 47 Q N 9.849 129.401 119.800 -0.412 0.000 2.360 47 Q HA 0.513 4.792 4.340 -0.103 0.000 0.254 47 Q C -1.974 173.806 176.000 -0.366 0.000 0.975 47 Q CA -3.660 51.986 55.803 -0.261 0.000 0.912 47 Q CB 2.155 30.786 28.738 -0.178 0.000 1.212 47 Q HN 0.526 8.483 8.270 -0.522 0.000 0.452 48 P HA 0.002 4.482 4.420 0.099 0.000 0.272 48 P C -0.914 176.371 177.300 -0.024 0.000 1.230 48 P CA -0.946 62.173 63.100 0.033 0.000 0.788 48 P CB 0.600 32.378 31.700 0.130 0.000 0.949 49 A N 0.883 123.703 122.820 0.001 0.000 2.600 49 A HA -0.298 3.932 4.320 -0.024 0.075 0.244 49 A C -0.573 177.006 177.584 -0.009 0.000 1.016 49 A CA 1.077 53.110 52.037 -0.008 0.000 0.778 49 A CB -0.161 18.845 19.000 0.009 0.000 0.920 49 A HN 0.255 8.430 8.150 0.042 0.000 0.513 50 S N 2.189 117.881 115.700 -0.013 0.000 2.607 50 S HA 0.209 4.662 4.470 -0.028 0.000 0.273 50 S C -0.763 173.809 174.600 -0.046 0.000 1.148 50 S CA -1.517 56.671 58.200 -0.020 0.000 0.833 50 S CB 1.675 64.883 63.200 0.013 0.000 1.130 50 S HN 0.078 8.260 8.310 -0.012 0.122 0.470 51 D N 0.382 120.711 120.400 -0.119 0.000 2.133 51 D HA -0.210 4.365 4.640 -0.107 0.000 0.192 51 D C 1.493 177.701 176.300 -0.153 0.000 1.001 51 D CA 2.617 56.512 54.000 -0.175 0.000 0.844 51 D CB -0.230 40.398 40.800 -0.288 0.000 0.944 51 D HN 0.397 8.691 8.370 -0.128 0.000 0.447 52 H N -1.034 118.033 119.070 -0.005 0.000 2.290 52 H HA -0.137 4.421 4.556 0.002 0.000 0.298 52 H C -0.261 175.064 175.328 -0.005 0.000 1.087 52 H CA 2.054 58.102 56.048 -0.001 0.000 1.291 52 H CB 0.468 30.233 29.762 0.005 0.000 1.369 52 H HN 0.272 8.337 8.280 -0.359 0.000 0.492 53 S N -5.800 109.965 115.700 0.108 0.000 2.547 53 S HA 0.315 4.806 4.470 0.035 0.000 0.270 53 S C -2.459 172.146 174.600 0.008 0.000 1.150 53 S CA -2.214 56.013 58.200 0.045 0.000 0.850 53 S CB 1.763 64.988 63.200 0.041 0.000 1.118 53 S HN -0.659 7.719 8.310 0.114 0.000 0.461 54 P HA 0.064 4.476 4.420 -0.014 0.000 0.275 54 P C -0.982 176.286 177.300 -0.052 0.000 1.270 54 P CA -1.032 62.057 63.100 -0.018 0.000 0.791 54 P CB 0.438 32.133 31.700 -0.009 0.000 1.089 55 A N -1.664 121.125 122.820 -0.051 0.000 2.583 55 A HA -0.182 4.154 4.320 -0.194 -0.132 0.249 55 A C -0.783 176.680 177.584 -0.201 0.000 1.035 55 A CA 1.123 53.087 52.037 -0.123 0.000 0.777 55 A CB -0.175 18.838 19.000 0.022 0.000 0.942 55 A HN 0.250 8.390 8.150 -0.016 0.000 0.516 56 A N 4.378 126.958 122.820 -0.399 0.000 2.594 56 A HA 0.173 4.358 4.320 -0.226 0.000 0.296 56 A C -3.091 174.226 177.584 -0.446 0.000 1.061 56 A CA -0.287 51.564 52.037 -0.311 0.000 0.689 56 A CB 3.001 21.914 19.000 -0.145 0.000 1.280 56 A HN 0.930 8.744 8.150 -0.560 0.000 0.406 57 E N 2.418 122.454 120.200 -0.275 0.000 2.146 57 E HA 0.229 4.392 4.350 -0.311 0.000 0.282 57 E C -0.686 175.842 176.600 -0.120 0.000 0.989 57 E CA -1.206 55.068 56.400 -0.210 0.000 0.799 57 E CB 1.555 31.219 29.700 -0.060 0.000 1.088 57 E HN 0.250 8.514 8.360 -0.159 0.000 0.397 58 G N 4.904 113.621 108.800 -0.140 0.000 2.612 58 G HA2 0.416 4.632 3.960 0.080 0.000 0.298 58 G HA3 0.416 4.386 3.960 0.017 0.000 0.298 58 G C -2.421 172.427 174.900 -0.087 0.000 1.336 58 G CA -0.859 44.225 45.100 -0.026 0.000 0.953 58 G HN 0.140 8.318 8.290 -0.186 0.000 0.482 59 W N 0.359 121.652 121.300 -0.011 0.000 2.315 59 W HA 0.090 4.864 4.660 -0.046 -0.142 0.316 59 W C -0.355 176.094 176.519 -0.116 0.000 1.211 59 W CA -0.135 57.186 57.345 -0.040 0.000 1.201 59 W CB 1.205 30.658 29.460 -0.011 0.000 1.184 59 W HN 0.152 8.601 8.180 0.450 0.000 0.544 60 V N -4.059 115.850 119.914 -0.009 0.000 2.971 60 V HA 0.556 4.291 4.120 -0.642 0.000 0.309 60 V C -2.549 173.395 176.094 -0.250 0.000 1.130 60 V CA -4.299 57.793 62.300 -0.347 0.000 0.964 60 V CB 3.264 34.853 31.823 -0.390 0.000 1.029 60 V HN 0.165 8.375 8.190 0.034 0.000 0.427 61 P HA 0.244 4.626 4.420 -0.062 0.000 0.269 61 P C 1.041 178.270 177.300 -0.119 0.000 1.252 61 P CA -0.146 62.856 63.100 -0.162 0.000 0.780 61 P CB -0.062 31.565 31.700 -0.121 0.000 0.829 62 G N 3.474 112.242 108.800 -0.053 0.000 2.549 62 G HA2 -0.412 3.518 3.960 -0.050 0.000 0.222 62 G HA3 -0.412 3.539 3.960 -0.015 0.000 0.222 62 G C 1.664 176.544 174.900 -0.033 0.000 1.100 62 G CA 1.785 46.862 45.100 -0.038 0.000 0.739 62 G HN 0.548 8.825 8.290 -0.021 0.000 0.577 63 S N -0.180 115.502 115.700 -0.030 0.000 2.382 63 S HA -0.267 4.198 4.470 -0.007 0.000 0.228 63 S C 0.961 175.547 174.600 -0.023 0.000 1.027 63 S CA 2.429 60.620 58.200 -0.015 0.000 0.991 63 S CB -0.005 63.194 63.200 -0.002 0.000 0.823 63 S HN -0.140 8.081 8.310 -0.032 0.070 0.469 64 I N -6.172 114.369 120.570 -0.048 0.000 3.810 64 I HA 0.082 4.236 4.170 -0.027 0.000 0.322 64 I C -1.811 174.275 176.117 -0.053 0.000 1.288 64 I CA -0.424 60.847 61.300 -0.048 0.000 1.143 64 I CB -0.179 37.782 38.000 -0.064 0.000 1.012 64 I HN -0.038 8.007 8.210 -0.074 0.122 0.423 65 L N -0.374 120.821 121.223 -0.047 0.000 2.331 65 L HA 0.261 4.576 4.340 -0.041 0.000 0.275 65 L C -1.351 175.514 176.870 -0.008 0.000 1.022 65 L CA -1.125 53.693 54.840 -0.036 0.000 0.812 65 L CB 2.375 44.408 42.059 -0.045 0.000 1.257 65 L HN -0.589 7.394 8.230 -0.043 0.221 0.435 66 A N 0.891 123.716 122.820 0.009 0.000 2.572 66 A HA 0.471 4.805 4.320 0.024 0.000 0.295 66 A C -3.325 174.297 177.584 0.064 0.000 1.072 66 A CA -2.448 49.609 52.037 0.033 0.000 0.691 66 A CB 2.378 21.403 19.000 0.041 0.000 1.291 66 A HN -0.279 7.874 8.150 0.005 0.000 0.404 67 P HA 0.089 4.555 4.420 0.077 0.000 0.267 67 P C -1.542 175.833 177.300 0.125 0.000 1.328 67 P CA -0.500 62.644 63.100 0.074 0.000 0.990 67 P CB -0.921 30.799 31.700 0.034 0.000 1.168 68 F N 7.787 127.731 119.950 -0.010 0.000 2.535 68 F HA -0.075 4.449 4.527 -0.006 0.000 0.332 68 F C -1.146 174.650 175.800 -0.006 0.000 1.208 68 F CA 0.838 58.834 58.000 -0.007 0.000 1.330 68 F CB 1.216 40.212 39.000 -0.006 0.000 1.167 68 F HN -0.297 8.161 8.300 0.263 0.000 0.597 69 S N 3.757 118.840 115.700 -1.028 0.000 2.567 69 S HA 0.073 4.221 4.470 -0.537 0.000 0.270 69 S C -1.721 172.312 174.600 -0.945 0.000 1.152 69 S CA -0.031 57.726 58.200 -0.738 0.000 0.835 69 S CB 2.578 65.583 63.200 -0.325 0.000 1.115 69 S HN -0.161 7.037 8.310 -1.853 0.000 0.459 70 G N -0.022 108.473 108.800 -0.509 0.000 1.745 70 G HA2 -0.156 3.670 3.960 -0.224 0.000 0.063 70 G HA3 -0.156 3.576 3.960 -0.380 0.000 0.063 70 G C -2.887 171.905 174.900 -0.180 0.000 1.838 70 G CA 0.235 45.139 45.100 -0.326 0.000 1.210 70 G HN 0.239 8.310 8.290 -0.365 0.000 0.375 71 P HA 0.233 4.636 4.420 -0.028 0.000 0.271 71 P C -0.335 176.943 177.300 -0.037 0.000 1.216 71 P CA 0.231 63.310 63.100 -0.034 0.000 0.776 71 P CB 0.030 31.754 31.700 0.039 0.000 0.881 72 S N -0.166 115.519 115.700 -0.024 0.000 3.410 72 S HA -0.255 4.203 4.470 -0.021 0.000 0.369 72 S C 0.053 174.632 174.600 -0.035 0.000 0.961 72 S CA 0.915 59.103 58.200 -0.021 0.000 1.248 72 S CB -0.930 62.267 63.200 -0.004 0.000 0.914 72 S HN 0.347 8.646 8.310 -0.019 0.000 0.497 73 S N -0.163 115.502 115.700 -0.058 0.000 2.371 73 S HA -0.125 4.297 4.470 -0.080 0.000 0.224 73 S C 0.400 174.972 174.600 -0.047 0.000 1.029 73 S CA 1.895 60.051 58.200 -0.072 0.000 0.978 73 S CB 0.523 63.663 63.200 -0.100 0.000 0.833 73 S HN 0.179 8.456 8.310 -0.061 -0.003 0.466 74 G N 0.000 108.777 108.800 -0.038 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.943 3.960 -0.028 0.000 0.000 74 G CA 0.000 45.083 45.100 -0.028 0.000 0.000 74 G HN 0.000 8.266 8.290 -0.040 0.000 0.000