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 3o3b_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 4.480 4.480 -0.000 0.000 0.227 0 M C 0.000 176.307 176.300 0.012 0.000 1.140 0 M CA 0.000 55.302 55.300 0.004 0.000 0.988 0 M CB 0.000 32.611 32.600 0.018 0.000 1.302 1 I N 4.220 124.785 120.570 -0.008 0.000 2.906 1 I HA -0.095 4.075 4.170 0.000 0.000 0.301 1 I C -0.201 175.959 176.117 0.072 0.000 1.221 1 I CA 1.137 62.433 61.300 -0.006 0.000 1.435 1 I CB 0.164 38.103 38.000 -0.102 0.000 1.345 1 I HN 0.580 8.790 8.210 -0.000 0.000 0.558 2 Q N 7.176 127.036 119.800 0.100 0.000 2.347 2 Q HA 0.624 4.964 4.340 0.000 0.000 0.271 2 Q C -1.105 175.012 176.000 0.196 0.000 1.064 2 Q CA -0.961 54.954 55.803 0.186 0.000 0.800 2 Q CB 2.797 31.627 28.738 0.154 0.000 1.304 2 Q HN 0.536 8.806 8.270 -0.000 0.000 0.438 3 R N 0.897 121.571 120.500 0.289 0.000 2.575 3 R HA 0.462 4.803 4.340 0.000 0.000 0.293 3 R C -0.918 175.511 176.300 0.214 0.000 0.983 3 R CA -0.708 55.525 56.100 0.222 0.000 0.887 3 R CB 2.006 32.422 30.300 0.193 0.000 1.184 3 R HN 0.486 8.756 8.270 -0.000 0.000 0.445 4 T N 4.621 119.257 114.554 0.137 0.000 2.884 4 T HA 0.173 4.524 4.350 0.000 0.000 0.298 4 T C -2.089 172.626 174.700 0.024 0.000 0.998 4 T CA -1.184 60.959 62.100 0.073 0.000 1.124 4 T CB 0.659 69.570 68.868 0.072 0.000 0.931 4 T HN 0.316 8.556 8.240 -0.000 0.000 0.531 5 P HA 0.266 4.686 4.420 -0.000 0.000 0.271 5 P C -0.620 176.680 177.300 0.000 0.000 1.216 5 P CA -0.600 62.472 63.100 -0.046 0.000 0.771 5 P CB 0.596 32.106 31.700 -0.316 0.000 0.864 6 K N 3.203 123.634 120.400 0.052 0.000 2.276 6 K HA 0.426 4.746 4.320 0.000 0.000 0.285 6 K C -0.100 176.526 176.600 0.043 0.000 1.062 6 K CA -0.191 56.126 56.287 0.050 0.000 0.918 6 K CB -0.098 32.444 32.500 0.069 0.000 1.055 6 K HN 0.409 8.659 8.250 -0.000 0.000 0.477 7 I N 3.594 124.194 120.570 0.050 0.000 2.362 7 I HA 0.237 4.407 4.170 0.000 0.000 0.289 7 I C -0.221 175.977 176.117 0.134 0.000 0.994 7 I CA -0.591 60.749 61.300 0.066 0.000 1.158 7 I CB 1.451 39.470 38.000 0.031 0.000 1.315 7 I HN 0.309 8.519 8.210 -0.000 0.000 0.451 8 Q N 5.703 125.641 119.800 0.230 0.000 2.333 8 Q HA 0.644 4.984 4.340 0.000 0.000 0.267 8 Q C -1.263 175.017 176.000 0.467 0.000 1.012 8 Q CA -0.848 55.140 55.803 0.309 0.000 0.824 8 Q CB 3.354 32.250 28.738 0.263 0.000 1.290 8 Q HN 0.389 8.659 8.270 -0.000 0.000 0.449 9 V N 3.716 123.886 119.914 0.428 0.000 2.448 9 V HA 0.631 4.751 4.120 0.000 0.000 0.295 9 V C -1.108 175.315 176.094 0.547 0.000 1.025 9 V CA -0.716 61.804 62.300 0.368 0.000 0.859 9 V CB 0.587 32.556 31.823 0.243 0.000 0.988 9 V HN 0.761 8.951 8.190 -0.000 0.000 0.431 10 Y N 1.526 121.920 120.300 0.157 0.000 2.662 10 Y HA 0.705 5.256 4.550 0.000 0.000 0.334 10 Y C -0.366 175.559 175.900 0.042 0.000 1.185 10 Y CA -1.303 56.946 58.100 0.248 0.000 1.074 10 Y CB 0.715 39.291 38.460 0.193 0.000 1.330 10 Y HN 0.561 8.841 8.280 -0.000 0.000 0.458 11 S N 1.549 117.412 115.700 0.272 0.000 2.616 11 S HA 0.410 4.880 4.470 0.000 0.000 0.277 11 S C 0.934 175.622 174.600 0.147 0.000 1.234 11 S CA -0.449 57.822 58.200 0.117 0.000 1.028 11 S CB 2.078 65.491 63.200 0.354 0.000 0.988 11 S HN 1.018 9.328 8.310 -0.000 0.000 0.522 12 R N 0.669 121.183 120.500 0.022 0.000 2.083 12 R HA -0.092 4.248 4.340 0.000 0.000 0.237 12 R C 0.113 176.263 176.300 -0.251 0.000 1.137 12 R CA 1.392 57.395 56.100 -0.163 0.000 0.951 12 R CB -0.130 29.963 30.300 -0.345 0.000 0.851 12 R HN 0.774 9.044 8.270 -0.000 0.000 0.434 13 H N -0.939 118.234 119.070 0.171 0.000 2.731 13 H HA 0.344 4.900 4.556 0.000 0.000 0.368 13 H C -2.369 173.059 175.328 0.167 0.000 1.168 13 H CA -2.820 53.311 56.048 0.139 0.000 1.181 13 H CB 1.360 31.189 29.762 0.111 0.000 1.743 13 H HN 0.009 8.289 8.280 -0.000 0.000 0.547 14 P HA 0.018 4.438 4.420 -0.000 0.000 0.262 14 P C -0.570 176.858 177.300 0.215 0.000 1.182 14 P CA 0.109 63.337 63.100 0.213 0.000 0.761 14 P CB 0.272 32.058 31.700 0.143 0.000 0.795 15 A N 3.201 126.177 122.820 0.260 0.000 2.440 15 A HA 0.277 4.598 4.320 0.000 0.000 0.251 15 A C 0.209 177.879 177.584 0.144 0.000 1.089 15 A CA 0.008 52.203 52.037 0.263 0.000 0.779 15 A CB -0.088 19.205 19.000 0.487 0.000 1.022 15 A HN 0.592 8.742 8.150 -0.000 0.000 0.492 16 E N 2.701 122.947 120.200 0.077 0.000 2.265 16 E HA 0.175 4.525 4.350 0.000 0.000 0.262 16 E C -1.085 175.522 176.600 0.012 0.000 0.889 16 E CA -0.848 55.577 56.400 0.041 0.000 0.789 16 E CB 0.704 30.416 29.700 0.022 0.000 1.221 16 E HN 0.712 9.072 8.360 -0.000 0.000 0.414 17 N N 2.400 121.116 118.700 0.027 0.000 2.301 17 N HA 0.036 4.776 4.740 0.000 0.000 0.267 17 N C 0.863 176.367 175.510 -0.010 0.000 1.304 17 N CA 1.806 54.867 53.050 0.017 0.000 0.851 17 N CB 0.825 39.332 38.487 0.033 0.000 1.070 17 N HN 0.897 9.277 8.380 -0.000 0.000 0.483 18 G N 1.223 110.003 108.800 -0.034 0.000 2.175 18 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 18 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 18 G C 0.176 175.038 174.900 -0.062 0.000 0.982 18 G CA 0.227 45.303 45.100 -0.040 0.000 0.641 18 G HN 0.640 8.930 8.290 -0.000 0.000 0.527 19 K N 1.512 121.861 120.400 -0.086 0.000 2.307 19 K HA 0.577 4.897 4.320 0.000 0.000 0.263 19 K C 0.930 177.442 176.600 -0.147 0.000 0.973 19 K CA 0.087 56.320 56.287 -0.089 0.000 0.846 19 K CB 0.980 33.445 32.500 -0.058 0.000 1.100 19 K HN 0.417 8.667 8.250 -0.000 0.000 0.438 20 S N 3.304 118.925 115.700 -0.131 0.000 2.568 20 S HA 0.143 4.613 4.470 0.000 0.000 0.282 20 S C 0.039 174.559 174.600 -0.132 0.000 1.338 20 S CA -0.338 57.757 58.200 -0.175 0.000 1.045 20 S CB 0.666 63.782 63.200 -0.140 0.000 0.873 20 S HN 0.786 9.096 8.310 -0.000 0.000 0.516 21 N N -0.117 118.477 118.700 -0.177 0.000 3.277 21 N HA 0.511 5.251 4.740 0.000 0.000 0.278 21 N C -2.208 173.352 175.510 0.083 0.000 1.544 21 N CA -0.774 52.304 53.050 0.046 0.000 0.869 21 N CB 1.096 39.537 38.487 -0.077 0.000 1.584 21 N HN 0.599 8.979 8.380 -0.000 0.000 0.564 22 F N 0.966 121.051 119.950 0.226 0.000 2.507 22 F HA 0.487 5.014 4.527 0.000 0.000 0.325 22 F C -0.026 175.724 175.800 -0.083 0.000 1.116 22 F CA -0.754 57.318 58.000 0.119 0.000 0.930 22 F CB 1.540 40.540 39.000 -0.001 0.000 1.146 22 F HN 0.224 8.524 8.300 -0.000 0.000 0.447 23 L N 5.327 126.343 121.223 -0.344 0.000 2.265 23 L HA 0.483 4.823 4.340 0.000 0.000 0.288 23 L C -0.768 175.836 176.870 -0.444 0.000 1.058 23 L CA -0.145 54.153 54.840 -0.903 0.000 0.809 23 L CB 0.144 41.220 42.059 -1.638 0.000 1.179 23 L HN 0.454 8.684 8.230 -0.000 0.000 0.429 24 N N 3.667 122.043 118.700 -0.540 0.000 2.370 24 N HA 0.434 5.175 4.740 0.000 0.000 0.303 24 N C -1.394 173.899 175.510 -0.361 0.000 1.103 24 N CA -0.341 52.421 53.050 -0.481 0.000 0.848 24 N CB 1.900 39.776 38.487 -1.019 0.000 1.235 24 N HN 0.625 9.005 8.380 -0.000 0.000 0.496 25 c N 3.214 121.798 118.600 -0.028 0.000 2.383 25 c HA 0.442 5.012 4.570 0.000 0.000 0.330 25 c C -1.195 173.094 174.090 0.332 0.000 1.168 25 c CA -0.740 55.667 56.329 0.130 0.000 1.374 25 c CB -1.182 41.368 42.510 0.067 0.000 2.014 25 c HN 0.683 8.913 8.230 -0.000 0.000 0.439 26 Y N 6.384 126.861 120.300 0.295 0.000 2.331 26 Y HA 0.627 5.177 4.550 -0.000 0.000 0.338 26 Y C -0.202 175.856 175.900 0.263 0.000 0.992 26 Y CA -0.645 57.655 58.100 0.334 0.000 1.121 26 Y CB 1.497 40.211 38.460 0.422 0.000 1.184 26 Y HN 0.673 8.953 8.280 -0.000 0.000 0.469 27 V N 3.621 123.472 119.914 -0.105 0.000 2.448 27 V HA 0.914 5.034 4.120 0.000 0.000 0.295 27 V C -0.531 175.518 176.094 -0.075 0.000 1.025 27 V CA -0.311 61.928 62.300 -0.101 0.000 0.859 27 V CB 0.736 32.465 31.823 -0.156 0.000 0.988 27 V HN 0.847 9.037 8.190 -0.000 0.000 0.431 28 S N 2.021 117.734 115.700 0.021 0.000 2.651 28 S HA 0.872 5.342 4.470 0.000 0.000 0.279 28 S C 0.645 175.381 174.600 0.227 0.000 1.148 28 S CA -0.039 58.217 58.200 0.094 0.000 0.837 28 S CB 1.351 64.482 63.200 -0.116 0.000 1.138 28 S HN 2.642 10.952 8.310 -0.000 0.000 0.478 29 G N 0.340 109.226 108.800 0.143 0.000 2.153 29 G HA2 -0.185 3.775 3.960 0.000 0.000 0.252 29 G HA3 -0.185 3.775 3.960 0.000 0.000 0.252 29 G C -0.245 174.749 174.900 0.156 0.000 0.994 29 G CA 0.590 45.759 45.100 0.115 0.000 0.698 29 G HN 1.612 9.902 8.290 -0.000 0.000 0.521 30 F N -0.811 119.197 119.950 0.097 0.000 2.440 30 F HA 0.917 5.445 4.527 0.001 0.000 0.328 30 F C 0.080 176.067 175.800 0.312 0.000 1.070 30 F CA -1.899 56.131 58.000 0.050 0.000 1.011 30 F CB 1.464 40.311 39.000 -0.255 0.000 1.226 30 F HN 0.178 8.478 8.300 -0.000 0.000 0.491 31 H N 1.279 120.608 119.070 0.431 0.000 3.123 31 H HA 0.303 4.859 4.556 0.000 0.000 0.346 31 H C -2.991 172.628 175.328 0.485 0.000 1.138 31 H CA -1.408 54.912 56.048 0.454 0.000 1.273 31 H CB 3.084 32.982 29.762 0.227 0.000 1.926 31 H HN 0.475 8.755 8.280 -0.000 0.000 0.524 32 P HA 0.017 4.437 4.420 -0.000 0.000 0.282 32 P C 0.638 178.018 177.300 0.132 0.000 1.286 32 P CA -0.056 63.132 63.100 0.147 0.000 0.777 32 P CB 0.819 32.579 31.700 0.099 0.000 1.184 33 S N -2.801 112.736 115.700 -0.270 0.000 2.496 33 S HA 0.011 4.481 4.470 0.000 0.000 0.224 33 S C 0.496 175.077 174.600 -0.032 0.000 0.996 33 S CA 0.125 58.041 58.200 -0.474 0.000 0.927 33 S CB -0.750 61.728 63.200 -1.202 0.000 0.774 33 S HN 0.292 8.602 8.310 -0.000 0.000 0.524 34 D N 1.763 122.148 120.400 -0.025 0.000 2.417 34 D HA 0.488 5.128 4.640 0.000 0.000 0.250 34 D C -0.512 175.806 176.300 0.030 0.000 1.166 34 D CA 0.429 54.412 54.000 -0.029 0.000 0.881 34 D CB 0.834 41.597 40.800 -0.062 0.000 1.164 34 D HN 0.421 8.791 8.370 -0.000 0.000 0.467 35 I N 1.058 121.613 120.570 -0.024 0.000 2.842 35 I HA 0.181 4.351 4.170 0.000 0.000 0.297 35 I C -1.356 174.679 176.117 -0.136 0.000 1.380 35 I CA -0.632 60.614 61.300 -0.090 0.000 1.018 35 I CB 1.907 39.712 38.000 -0.326 0.000 1.311 35 I HN 0.102 8.312 8.210 -0.000 0.000 0.439 36 E N 5.533 125.635 120.200 -0.163 0.000 2.176 36 E HA 0.627 4.977 4.350 0.000 0.000 0.267 36 E C -1.542 174.883 176.600 -0.293 0.000 0.893 36 E CA -0.674 55.616 56.400 -0.183 0.000 0.761 36 E CB 2.633 32.261 29.700 -0.120 0.000 1.133 36 E HN 0.285 8.645 8.360 -0.000 0.000 0.409 37 V N 3.450 123.089 119.914 -0.459 0.000 2.577 37 V HA 0.373 4.493 4.120 0.000 0.000 0.303 37 V C -0.827 174.959 176.094 -0.513 0.000 1.042 37 V CA -0.885 61.023 62.300 -0.654 0.000 0.872 37 V CB 1.961 32.980 31.823 -1.338 0.000 0.998 37 V HN 0.671 8.861 8.190 -0.000 0.000 0.423 38 D N 3.830 124.057 120.400 -0.287 0.000 2.780 38 D HA 0.556 5.196 4.640 0.000 0.000 0.242 38 D C -0.724 175.514 176.300 -0.104 0.000 1.135 38 D CA -0.344 53.565 54.000 -0.151 0.000 0.859 38 D CB 3.005 43.751 40.800 -0.090 0.000 1.530 38 D HN 0.312 8.682 8.370 -0.000 0.000 0.493 39 L N 1.877 123.069 121.223 -0.052 0.000 2.326 39 L HA 0.435 4.775 4.340 0.000 0.000 0.278 39 L C -0.141 176.732 176.870 0.005 0.000 1.092 39 L CA -0.503 54.321 54.840 -0.026 0.000 0.810 39 L CB 0.844 42.881 42.059 -0.036 0.000 1.153 39 L HN 0.130 8.360 8.230 -0.000 0.000 0.439 40 L N 3.785 125.026 121.223 0.029 0.000 2.346 40 L HA 0.558 4.898 4.340 0.000 0.000 0.274 40 L C -0.365 176.524 176.870 0.031 0.000 1.007 40 L CA -0.715 54.139 54.840 0.022 0.000 0.818 40 L CB 1.999 44.061 42.059 0.006 0.000 1.284 40 L HN 0.520 8.750 8.230 -0.000 0.000 0.424 41 K N 3.138 123.511 120.400 -0.045 0.000 2.450 41 K HA 0.271 4.591 4.320 0.000 0.000 0.257 41 K C -0.452 176.034 176.600 -0.191 0.000 0.953 41 K CA -0.554 55.586 56.287 -0.246 0.000 0.844 41 K CB 0.851 33.267 32.500 -0.141 0.000 1.103 41 K HN 0.635 8.885 8.250 -0.000 0.000 0.429 42 N N 3.403 121.965 118.700 -0.231 0.000 2.698 42 N HA -0.250 4.490 4.740 0.000 0.000 0.258 42 N C 0.603 176.074 175.510 -0.064 0.000 0.978 42 N CA 1.537 54.517 53.050 -0.118 0.000 0.777 42 N CB -1.116 37.312 38.487 -0.099 0.000 0.907 42 N HN 1.124 9.504 8.380 -0.000 0.000 0.543 43 G N -1.009 107.761 108.800 -0.050 0.000 2.234 43 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 43 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 43 G C -0.102 174.784 174.900 -0.024 0.000 0.987 43 G CA 0.683 45.767 45.100 -0.028 0.000 0.625 43 G HN 0.565 8.855 8.290 -0.000 0.000 0.532 44 E N 0.343 120.525 120.200 -0.030 0.000 2.216 44 E HA 0.472 4.822 4.350 0.000 0.000 0.279 44 E C 0.541 177.133 176.600 -0.012 0.000 0.997 44 E CA -0.877 55.511 56.400 -0.019 0.000 0.817 44 E CB 0.990 30.679 29.700 -0.018 0.000 1.096 44 E HN 0.299 8.659 8.360 -0.000 0.000 0.393 45 R N 3.151 123.645 120.500 -0.009 0.000 2.502 45 R HA 0.053 4.393 4.340 0.000 0.000 0.292 45 R C -0.344 175.959 176.300 0.004 0.000 0.998 45 R CA 0.069 56.165 56.100 -0.006 0.000 1.056 45 R CB 0.199 30.493 30.300 -0.009 0.000 0.939 45 R HN 0.482 8.752 8.270 -0.000 0.000 0.411 46 I N 4.954 125.531 120.570 0.012 0.000 2.396 46 I HA -0.006 4.164 4.170 0.000 0.000 0.289 46 I C 0.976 177.101 176.117 0.013 0.000 1.056 46 I CA 0.190 61.502 61.300 0.021 0.000 1.365 46 I CB 1.427 39.447 38.000 0.033 0.000 1.407 46 I HN 0.719 8.929 8.210 -0.000 0.000 0.509 47 E N 5.093 125.299 120.200 0.011 0.000 2.299 47 E HA -0.074 4.276 4.350 0.000 0.000 0.193 47 E C 0.473 177.075 176.600 0.002 0.000 0.998 47 E CA 0.513 56.918 56.400 0.008 0.000 0.851 47 E CB 0.178 29.881 29.700 0.006 0.000 0.795 47 E HN 0.487 8.847 8.360 -0.000 0.000 0.492 48 K N 1.440 121.838 120.400 -0.004 0.000 3.001 48 K HA 0.199 4.519 4.320 0.000 0.000 0.257 48 K C -0.589 175.986 176.600 -0.043 0.000 1.290 48 K CA -0.041 56.234 56.287 -0.020 0.000 1.252 48 K CB 0.363 32.853 32.500 -0.016 0.000 1.656 48 K HN -0.149 8.101 8.250 -0.000 0.000 0.351 49 V N 1.983 121.873 119.914 -0.041 0.000 2.384 49 V HA 0.197 4.318 4.120 0.000 0.000 0.287 49 V C 0.004 176.006 176.094 -0.153 0.000 1.020 49 V CA -0.743 61.516 62.300 -0.068 0.000 0.850 49 V CB 1.427 33.271 31.823 0.034 0.000 0.987 49 V HN 0.487 8.677 8.190 -0.000 0.000 0.436 50 E N 3.384 123.330 120.200 -0.423 0.000 2.250 50 E HA 0.652 5.002 4.350 0.000 0.000 0.265 50 E C -1.017 175.148 176.600 -0.725 0.000 1.033 50 E CA -0.654 55.367 56.400 -0.633 0.000 0.888 50 E CB 1.631 30.822 29.700 -0.848 0.000 1.151 50 E HN 0.949 9.309 8.360 -0.000 0.000 0.412 51 H N -2.453 116.287 119.070 -0.550 0.000 2.985 51 H HA 0.444 5.000 4.556 0.000 0.000 0.360 51 H C -0.757 174.493 175.328 -0.130 0.000 1.221 51 H CA -1.100 54.637 56.048 -0.518 0.000 1.121 51 H CB 0.790 29.837 29.762 -1.191 0.000 1.854 51 H HN 0.424 8.704 8.280 -0.000 0.000 0.551 52 S N 0.345 116.149 115.700 0.174 0.000 2.624 52 S HA 0.171 4.641 4.470 0.000 0.000 0.263 52 S C -0.348 174.368 174.600 0.194 0.000 1.287 52 S CA -0.796 57.521 58.200 0.195 0.000 0.990 52 S CB 0.524 63.873 63.200 0.248 0.000 0.950 52 S HN 0.675 8.985 8.310 -0.000 0.000 0.561 53 D N 0.614 121.089 120.400 0.125 0.000 2.264 53 D HA 0.240 4.880 4.640 0.000 0.000 0.249 53 D C -0.059 176.288 176.300 0.079 0.000 1.070 53 D CA -0.444 53.617 54.000 0.101 0.000 0.912 53 D CB 0.992 41.823 40.800 0.053 0.000 1.193 53 D HN 0.464 8.834 8.370 -0.000 0.000 0.427 54 L N 1.710 122.972 121.223 0.065 0.000 2.513 54 L HA 0.125 4.465 4.340 0.000 0.000 0.272 54 L C 0.119 176.979 176.870 -0.015 0.000 1.187 54 L CA 0.969 55.830 54.840 0.034 0.000 0.895 54 L CB 0.374 42.447 42.059 0.023 0.000 1.147 54 L HN 0.255 8.485 8.230 -0.000 0.000 0.483 55 S N 3.791 119.371 115.700 -0.199 0.000 2.806 55 S HA 0.894 5.364 4.470 0.000 0.000 0.306 55 S C -1.186 173.147 174.600 -0.444 0.000 1.167 55 S CA -0.428 57.528 58.200 -0.407 0.000 0.847 55 S CB 0.941 63.804 63.200 -0.561 0.000 1.216 55 S HN 0.560 8.870 8.310 -0.000 0.000 0.532 56 F N -0.837 118.875 119.950 -0.396 0.000 2.668 56 F HA 0.808 5.335 4.527 -0.000 0.000 0.309 56 F C -0.334 175.484 175.800 0.028 0.000 1.117 56 F CA -0.916 56.933 58.000 -0.251 0.000 0.951 56 F CB 0.877 39.673 39.000 -0.340 0.000 1.323 56 F HN 0.379 8.679 8.300 -0.000 0.000 0.451 57 S N 0.565 116.457 115.700 0.319 0.000 2.713 57 S HA 0.327 4.797 4.470 0.000 0.000 0.277 57 S C 0.948 175.554 174.600 0.010 0.000 1.168 57 S CA -0.866 57.443 58.200 0.180 0.000 0.994 57 S CB 1.370 64.654 63.200 0.141 0.000 1.054 57 S HN 0.727 9.037 8.310 -0.000 0.000 0.555 58 K N 1.006 121.345 120.400 -0.103 0.000 2.113 58 K HA -0.159 4.161 4.320 0.000 0.000 0.208 58 K C 0.935 177.254 176.600 -0.470 0.000 1.047 58 K CA 1.689 57.815 56.287 -0.267 0.000 0.928 58 K CB -0.243 32.153 32.500 -0.173 0.000 0.716 58 K HN 0.629 8.879 8.250 -0.000 0.000 0.446 59 D N -1.473 118.759 120.400 -0.280 0.000 2.325 59 D HA -0.117 4.523 4.640 0.000 0.000 0.234 59 D C -0.266 175.953 176.300 -0.135 0.000 1.122 59 D CA -0.054 53.810 54.000 -0.228 0.000 0.850 59 D CB -0.598 40.163 40.800 -0.065 0.000 0.921 59 D HN 0.405 8.775 8.370 -0.000 0.000 0.513 60 W N -0.073 121.155 121.300 -0.120 0.000 2.062 60 W HA -0.295 4.365 4.660 -0.000 0.000 0.257 60 W C 0.430 176.662 176.519 -0.478 0.000 1.024 60 W CA 0.473 57.588 57.345 -0.384 0.000 0.471 60 W CB -2.483 26.721 29.460 -0.428 0.000 2.039 60 W HN 0.223 8.403 8.180 -0.000 0.000 1.321 61 S N 0.599 116.246 115.700 -0.087 0.000 2.584 61 S HA 0.642 5.112 4.470 0.000 0.000 0.273 61 S C -0.250 174.189 174.600 -0.269 0.000 1.311 61 S CA -0.691 57.426 58.200 -0.138 0.000 1.034 61 S CB 0.927 64.127 63.200 0.002 0.000 0.939 61 S HN 0.063 8.373 8.310 -0.000 0.000 0.513 62 F N 1.853 121.575 119.950 -0.381 0.000 2.371 62 F HA 0.542 5.069 4.527 0.001 0.000 0.329 62 F C 0.210 175.643 175.800 -0.612 0.000 1.107 62 F CA -0.635 56.985 58.000 -0.633 0.000 1.137 62 F CB 0.847 39.185 39.000 -1.102 0.000 1.214 62 F HN 0.744 9.044 8.300 -0.000 0.000 0.536 63 Y N -0.058 120.233 120.300 -0.015 0.000 2.545 63 Y HA 0.866 5.416 4.550 -0.000 0.000 0.348 63 Y C -1.893 174.166 175.900 0.264 0.000 1.002 63 Y CA -1.934 56.225 58.100 0.099 0.000 1.039 63 Y CB 1.284 39.778 38.460 0.055 0.000 1.271 63 Y HN 0.468 8.748 8.280 -0.000 0.000 0.467 64 L N 3.653 125.163 121.223 0.477 0.000 2.513 64 L HA 0.465 4.805 4.340 0.000 0.000 0.261 64 L C -1.719 175.460 176.870 0.517 0.000 0.945 64 L CA -0.993 54.118 54.840 0.452 0.000 0.848 64 L CB 2.604 44.931 42.059 0.447 0.000 1.334 64 L HN 0.769 8.999 8.230 -0.000 0.000 0.407 65 L N 2.545 124.086 121.223 0.531 0.000 2.313 65 L HA 0.545 4.885 4.340 0.000 0.000 0.283 65 L C -1.420 175.706 176.870 0.427 0.000 1.013 65 L CA 0.138 55.320 54.840 0.569 0.000 0.816 65 L CB 1.111 43.448 42.059 0.463 0.000 1.236 65 L HN 0.307 8.537 8.230 -0.000 0.000 0.419 66 Y N 5.155 125.637 120.300 0.304 0.000 2.387 66 Y HA 0.632 5.182 4.550 0.000 0.000 0.336 66 Y C -0.777 175.246 175.900 0.205 0.000 1.067 66 Y CA -0.296 57.925 58.100 0.203 0.000 1.114 66 Y CB 1.698 40.203 38.460 0.075 0.000 1.208 66 Y HN 0.628 8.908 8.280 -0.000 0.000 0.458 67 Y N -0.704 119.669 120.300 0.121 0.000 2.558 67 Y HA 0.721 5.272 4.550 0.000 0.000 0.333 67 Y C -1.110 174.829 175.900 0.066 0.000 1.125 67 Y CA -1.088 57.040 58.100 0.045 0.000 1.039 67 Y CB 1.811 40.291 38.460 0.034 0.000 1.331 67 Y HN 0.534 8.814 8.280 -0.000 0.000 0.456 68 T N 1.163 115.805 114.554 0.147 0.000 2.894 68 T HA 0.310 4.660 4.350 0.000 0.000 0.309 68 T C -1.521 173.171 174.700 -0.014 0.000 1.208 68 T CA -0.677 61.454 62.100 0.050 0.000 1.016 68 T CB 1.716 70.549 68.868 -0.058 0.000 1.192 68 T HN 0.824 9.064 8.240 -0.000 0.000 0.491 69 E N 1.892 121.979 120.200 -0.189 0.000 2.373 69 E HA 0.498 4.848 4.350 0.000 0.000 0.267 69 E C -0.798 175.739 176.600 -0.105 0.000 1.032 69 E CA -0.101 56.021 56.400 -0.464 0.000 0.889 69 E CB 0.572 29.965 29.700 -0.511 0.000 0.984 69 E HN 0.444 8.804 8.360 -0.000 0.000 0.425 70 F N -1.095 118.627 119.950 -0.380 0.000 2.693 70 F HA 0.442 4.969 4.527 0.000 0.000 0.309 70 F C -1.279 174.381 175.800 -0.233 0.000 1.129 70 F CA -1.224 56.603 58.000 -0.288 0.000 0.948 70 F CB 1.196 39.933 39.000 -0.439 0.000 1.315 70 F HN 0.053 8.352 8.300 -0.000 0.000 0.447 71 T N 3.945 118.278 114.554 -0.368 0.000 2.864 71 T HA 0.487 4.837 4.350 0.000 0.000 0.310 71 T C -2.864 171.590 174.700 -0.410 0.000 1.040 71 T CA -1.144 60.694 62.100 -0.437 0.000 0.977 71 T CB 1.236 69.994 68.868 -0.183 0.000 0.976 71 T HN 0.419 8.659 8.240 -0.000 0.000 0.459 72 P HA 0.256 4.676 4.420 -0.000 0.000 0.268 72 P C 0.030 177.356 177.300 0.044 0.000 1.205 72 P CA -0.152 62.845 63.100 -0.172 0.000 0.771 72 P CB 0.586 32.240 31.700 -0.075 0.000 0.858 73 T N -1.761 112.905 114.554 0.188 0.000 2.773 73 T HA 0.329 4.679 4.350 0.000 0.000 0.278 73 T C 0.973 175.766 174.700 0.154 0.000 1.011 73 T CA -0.411 61.767 62.100 0.130 0.000 1.014 73 T CB 1.415 70.347 68.868 0.107 0.000 1.293 73 T HN 0.223 8.463 8.240 -0.000 0.000 0.554 74 E N 0.548 120.807 120.200 0.099 0.000 2.112 74 E HA -0.035 4.315 4.350 0.000 0.000 0.190 74 E C 1.961 178.613 176.600 0.087 0.000 0.979 74 E CA 1.478 57.928 56.400 0.083 0.000 0.814 74 E CB -0.160 29.570 29.700 0.049 0.000 0.762 74 E HN 0.730 9.090 8.360 -0.000 0.000 0.460 75 K N -0.359 120.088 120.400 0.078 0.000 2.262 75 K HA 0.040 4.360 4.320 0.000 0.000 0.200 75 K C -0.192 176.443 176.600 0.059 0.000 1.049 75 K CA 0.431 56.752 56.287 0.056 0.000 0.979 75 K CB 0.057 32.578 32.500 0.035 0.000 0.773 75 K HN -0.060 8.190 8.250 -0.000 0.000 0.474 76 D N 2.832 123.288 120.400 0.093 0.000 2.348 76 D HA 0.101 4.741 4.640 0.000 0.000 0.253 76 D C -0.795 175.519 176.300 0.023 0.000 1.161 76 D CA 0.277 54.283 54.000 0.010 0.000 0.876 76 D CB 1.261 42.078 40.800 0.028 0.000 1.160 76 D HN 0.195 8.565 8.370 -0.000 0.000 0.459 77 E N 1.621 121.745 120.200 -0.126 0.000 2.156 77 E HA 0.276 4.626 4.350 0.000 0.000 0.279 77 E C -0.777 175.703 176.600 -0.200 0.000 0.965 77 E CA -0.544 55.845 56.400 -0.018 0.000 0.789 77 E CB 1.069 30.771 29.700 0.002 0.000 1.098 77 E HN 0.331 8.691 8.360 -0.000 0.000 0.397 78 Y N 0.982 121.451 120.300 0.281 0.000 2.487 78 Y HA 0.730 5.281 4.550 0.000 0.000 0.337 78 Y C 0.237 176.238 175.900 0.169 0.000 1.076 78 Y CA -0.665 57.539 58.100 0.173 0.000 1.115 78 Y CB 2.101 40.602 38.460 0.069 0.000 1.235 78 Y HN 0.571 8.851 8.280 -0.000 0.000 0.468 79 A N 0.353 123.309 122.820 0.226 0.000 2.586 79 A HA 0.657 4.978 4.320 0.000 0.000 0.290 79 A C -1.941 175.688 177.584 0.075 0.000 1.086 79 A CA -0.741 51.386 52.037 0.150 0.000 0.665 79 A CB 1.035 20.095 19.000 0.099 0.000 1.279 79 A HN 0.821 8.971 8.150 -0.000 0.000 0.423 80 c N 0.484 119.115 118.600 0.052 0.000 2.455 80 c HA 0.868 5.438 4.570 0.000 0.000 0.320 80 c C -0.142 173.934 174.090 -0.023 0.000 1.226 80 c CA -0.448 55.879 56.329 -0.003 0.000 1.569 80 c CB 0.818 43.328 42.510 0.000 0.000 2.200 80 c HN 0.927 9.157 8.230 -0.000 0.000 0.491 81 R N 4.471 124.934 120.500 -0.062 0.000 2.393 81 R HA 0.774 5.114 4.340 0.000 0.000 0.315 81 R C -1.760 174.472 176.300 -0.112 0.000 0.952 81 R CA -0.324 55.737 56.100 -0.064 0.000 0.842 81 R CB 1.422 31.690 30.300 -0.053 0.000 1.163 81 R HN 0.650 8.920 8.270 -0.000 0.000 0.450 82 V N 4.294 124.146 119.914 -0.104 0.000 2.540 82 V HA 0.409 4.529 4.120 0.000 0.000 0.302 82 V C -0.631 175.404 176.094 -0.098 0.000 1.035 82 V CA -0.927 61.287 62.300 -0.143 0.000 0.873 82 V CB 1.848 33.577 31.823 -0.156 0.000 0.992 82 V HN 0.735 8.925 8.190 -0.000 0.000 0.428 83 N N 2.412 121.052 118.700 -0.100 0.000 2.272 83 N HA 0.560 5.300 4.740 0.000 0.000 0.305 83 N C -1.280 174.229 175.510 -0.001 0.000 1.103 83 N CA -0.428 52.594 53.050 -0.047 0.000 0.791 83 N CB 1.735 40.192 38.487 -0.050 0.000 1.356 83 N HN 0.912 9.292 8.380 -0.000 0.000 0.486 84 H N 1.497 120.510 119.070 -0.096 0.000 3.037 84 H HA 0.163 4.719 4.556 0.000 0.000 0.336 84 H C -0.177 175.133 175.328 -0.031 0.000 1.323 84 H CA -0.479 55.521 56.048 -0.081 0.000 1.159 84 H CB 1.511 31.211 29.762 -0.104 0.000 1.882 84 H HN 0.265 8.545 8.280 -0.000 0.000 0.535 85 V N 2.756 122.371 119.914 -0.499 0.000 2.688 85 V HA -0.204 3.916 4.120 0.000 0.000 0.256 85 V C 2.091 178.149 176.094 -0.059 0.000 1.084 85 V CA 2.921 65.076 62.300 -0.242 0.000 1.103 85 V CB -0.616 31.053 31.823 -0.256 0.000 0.688 85 V HN 0.881 9.071 8.190 -0.000 0.000 0.480 86 T N -2.125 112.498 114.554 0.114 0.000 3.118 86 T HA 0.157 4.507 4.350 0.000 0.000 0.260 86 T C 0.502 175.270 174.700 0.114 0.000 1.139 86 T CA 0.209 62.415 62.100 0.176 0.000 1.085 86 T CB -0.381 68.661 68.868 0.290 0.000 0.934 86 T HN 0.362 8.602 8.240 -0.000 0.000 0.518 87 L N 2.172 123.449 121.223 0.091 0.000 2.296 87 L HA 0.421 4.761 4.340 0.000 0.000 0.286 87 L C 1.424 178.309 176.870 0.025 0.000 1.023 87 L CA -0.776 54.096 54.840 0.053 0.000 0.812 87 L CB 1.818 43.905 42.059 0.045 0.000 1.223 87 L HN 0.125 8.355 8.230 -0.000 0.000 0.421 88 S N 1.208 116.920 115.700 0.019 0.000 2.453 88 S HA -0.042 4.428 4.470 0.000 0.000 0.231 88 S C 0.447 175.048 174.600 0.003 0.000 1.005 88 S CA 0.156 58.361 58.200 0.009 0.000 0.949 88 S CB -0.177 63.029 63.200 0.010 0.000 0.774 88 S HN 0.753 9.063 8.310 -0.000 0.000 0.510 89 Q N -0.427 119.375 119.800 0.003 0.000 2.534 89 Q HA 0.550 4.890 4.340 0.000 0.000 0.290 89 Q C -3.557 172.440 176.000 -0.005 0.000 0.991 89 Q CA -2.551 53.250 55.803 -0.003 0.000 0.783 89 Q CB 0.375 29.111 28.738 -0.003 0.000 1.470 89 Q HN -0.078 8.192 8.270 -0.000 0.000 0.406 90 P HA -0.006 4.414 4.420 -0.000 0.000 0.264 90 P C -1.174 176.118 177.300 -0.014 0.000 1.183 90 P CA 0.246 63.333 63.100 -0.021 0.000 0.763 90 P CB 0.384 32.067 31.700 -0.028 0.000 0.807 91 K N 3.828 124.217 120.400 -0.018 0.000 2.234 91 K HA 0.392 4.713 4.320 0.000 0.000 0.277 91 K C -0.634 175.960 176.600 -0.010 0.000 1.038 91 K CA -0.426 55.856 56.287 -0.008 0.000 0.888 91 K CB 0.220 32.717 32.500 -0.006 0.000 1.091 91 K HN 0.383 8.633 8.250 -0.000 0.000 0.467 92 I N 4.880 125.452 120.570 0.002 0.000 2.321 92 I HA 0.196 4.366 4.170 0.000 0.000 0.291 92 I C -0.687 175.449 176.117 0.030 0.000 0.998 92 I CA -1.026 60.281 61.300 0.011 0.000 1.227 92 I CB 1.711 39.719 38.000 0.012 0.000 1.368 92 I HN 0.256 8.466 8.210 -0.000 0.000 0.466 93 V N 7.213 127.155 119.914 0.045 0.000 2.384 93 V HA 0.283 4.403 4.120 0.000 0.000 0.287 93 V C 0.136 176.297 176.094 0.111 0.000 1.020 93 V CA -0.926 61.418 62.300 0.074 0.000 0.850 93 V CB 1.435 33.308 31.823 0.084 0.000 0.987 93 V HN 0.636 8.826 8.190 -0.000 0.000 0.436 94 K N 3.478 123.948 120.400 0.116 0.000 2.270 94 K HA 0.176 4.496 4.320 0.000 0.000 0.276 94 K C -0.479 176.264 176.600 0.238 0.000 1.023 94 K CA -0.505 55.879 56.287 0.161 0.000 0.955 94 K CB 1.101 33.668 32.500 0.111 0.000 0.975 94 K HN 0.658 8.908 8.250 -0.000 0.000 0.471 95 W N 4.426 125.790 121.300 0.106 0.000 2.381 95 W HA -0.004 4.656 4.660 -0.000 0.000 0.321 95 W C -0.478 176.116 176.519 0.126 0.000 1.407 95 W CA -0.047 57.374 57.345 0.126 0.000 1.274 95 W CB 0.146 29.701 29.460 0.159 0.000 1.310 95 W HN 0.443 8.623 8.180 -0.000 0.000 0.551 96 D N 6.278 126.530 120.400 -0.247 0.000 2.453 96 D HA 0.151 4.791 4.640 0.000 0.000 0.238 96 D C 1.301 177.255 176.300 -0.577 0.000 1.088 96 D CA -0.478 53.312 54.000 -0.350 0.000 0.854 96 D CB 0.982 41.714 40.800 -0.113 0.000 1.076 96 D HN 0.654 9.024 8.370 -0.000 0.000 0.533 97 R N 2.222 122.219 120.500 -0.838 0.000 2.236 97 R HA 0.049 4.390 4.340 0.000 0.000 0.208 97 R C -0.375 175.774 176.300 -0.251 0.000 1.036 97 R CA 0.458 56.139 56.100 -0.699 0.000 1.001 97 R CB 0.236 30.015 30.300 -0.868 0.000 0.896 97 R HN 0.136 8.406 8.270 -0.000 0.000 0.464 98 D N 1.047 121.328 120.400 -0.199 0.000 2.395 98 D HA 0.160 4.800 4.640 0.000 0.000 0.226 98 D C 0.312 176.579 176.300 -0.054 0.000 1.146 98 D CA 0.128 54.070 54.000 -0.096 0.000 0.830 98 D CB 0.223 40.973 40.800 -0.084 0.000 0.958 98 D HN 0.262 8.632 8.370 -0.000 0.000 0.501 99 M N 0.000 119.574 119.600 -0.044 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 99 M CB 0.000 32.603 32.600 0.004 0.000 1.302 99 M HN 0.000 8.290 8.290 -0.000 0.000 0.411