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 3msp_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPPGDIN TQPSQKIVFN APYDDKHTYH IKITNAGGRR IGWAIKTTNM DATA SEQUENCE RRLSVDPPCG VLDPKEKVLM AVSCDTFNAA TEDLNNDRIT IEWTNTPDGA DATA SEQUENCE AKQFRREWFQ GDGMVRRKNL PIEYNL 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 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 Q N 0.722 120.515 119.800 -0.011 0.000 2.427 2 Q HA 0.206 4.539 4.340 -0.012 0.000 0.232 2 Q C -0.892 175.099 176.000 -0.016 0.000 1.018 2 Q CA -0.851 54.944 55.803 -0.012 0.000 0.965 2 Q CB 0.980 29.712 28.738 -0.011 0.000 1.232 2 Q HN 0.091 8.355 8.270 -0.010 0.000 0.510 3 S N -0.202 115.488 115.700 -0.017 0.000 2.559 3 S HA -0.187 4.268 4.470 -0.026 0.000 0.282 3 S C -0.728 173.858 174.600 -0.022 0.000 1.336 3 S CA 0.096 58.282 58.200 -0.022 0.000 1.037 3 S CB 0.578 63.764 63.200 -0.023 0.000 0.853 3 S HN -0.005 8.296 8.310 -0.016 0.000 0.523 4 V N -1.381 118.517 119.914 -0.027 0.000 2.509 4 V HA 0.251 4.361 4.120 -0.017 0.000 0.289 4 V C -2.387 173.690 176.094 -0.028 0.000 1.026 4 V CA -3.171 59.115 62.300 -0.023 0.000 0.872 4 V CB 0.694 32.505 31.823 -0.020 0.000 1.017 4 V HN 0.112 8.282 8.190 -0.033 0.000 0.436 5 P HA 0.272 4.661 4.420 -0.052 0.000 0.273 5 P C -1.877 175.415 177.300 -0.012 0.000 1.250 5 P CA -1.465 61.616 63.100 -0.032 0.000 0.793 5 P CB -0.189 31.495 31.700 -0.026 0.000 1.011 6 P HA -0.058 4.407 4.420 0.075 0.000 0.271 6 P C -0.171 177.238 177.300 0.182 0.000 1.380 6 P CA -0.317 62.809 63.100 0.043 0.000 0.992 6 P CB -0.645 30.972 31.700 -0.138 0.000 1.230 7 G N 4.597 113.503 108.800 0.177 0.000 2.224 7 G HA2 -0.251 3.781 3.960 0.119 0.000 0.239 7 G HA3 -0.251 3.987 3.960 0.106 -0.215 0.239 7 G C -1.004 174.071 174.900 0.291 0.000 1.240 7 G CA -0.285 44.915 45.100 0.166 0.000 0.896 7 G HN -0.353 8.012 8.290 0.125 0.000 0.496 8 D N 2.324 122.867 120.400 0.238 0.000 2.402 8 D HA -0.268 4.758 4.640 0.644 0.000 0.268 8 D C -0.063 176.227 176.300 -0.016 0.000 1.294 8 D CA 0.901 55.064 54.000 0.272 0.000 0.945 8 D CB -0.429 40.476 40.800 0.175 0.000 1.112 8 D HN 0.049 8.516 8.370 0.162 0.000 0.517 9 I N -0.811 119.543 120.570 -0.360 0.000 2.587 9 I HA -0.224 3.851 4.170 -0.368 -0.126 0.284 9 I C -0.356 175.513 176.117 -0.413 0.000 1.134 9 I CA -0.129 60.832 61.300 -0.565 0.000 1.410 9 I CB 0.002 37.357 38.000 -1.075 0.000 1.392 9 I HN -0.481 7.409 8.210 -0.533 0.000 0.545 10 N N 5.889 124.428 118.700 -0.268 0.000 2.441 10 N HA -0.109 4.539 4.740 -0.153 0.000 0.251 10 N C -0.773 174.602 175.510 -0.226 0.000 1.242 10 N CA 1.183 54.117 53.050 -0.193 0.000 0.898 10 N CB 1.366 39.771 38.487 -0.136 0.000 1.100 10 N HN -0.116 8.121 8.380 -0.238 0.000 0.443 11 T N -0.906 113.548 114.554 -0.167 0.000 2.952 11 T HA 0.663 5.103 4.350 -0.181 -0.198 0.305 11 T C -1.304 173.338 174.700 -0.097 0.000 1.064 11 T CA -1.345 60.662 62.100 -0.155 0.000 1.008 11 T CB 2.628 71.400 68.868 -0.159 0.000 1.078 11 T HN -0.185 7.977 8.240 -0.129 0.000 0.459 12 Q N 2.771 122.523 119.800 -0.080 0.000 2.350 12 Q HA 0.476 4.846 4.340 -0.048 -0.058 0.255 12 Q C -2.000 173.983 176.000 -0.029 0.000 0.951 12 Q CA -2.461 53.312 55.803 -0.049 0.000 0.751 12 Q CB 1.575 30.289 28.738 -0.040 0.000 1.296 12 Q HN 0.091 8.306 8.270 -0.091 0.000 0.453 13 P HA 0.089 4.485 4.420 -0.040 0.000 0.271 13 P C -1.019 176.248 177.300 -0.055 0.000 1.233 13 P CA 0.137 63.210 63.100 -0.046 0.000 0.789 13 P CB 0.810 32.474 31.700 -0.062 0.000 0.951 14 S N -1.187 114.483 115.700 -0.051 0.000 2.470 14 S HA -0.113 4.319 4.470 -0.063 0.000 0.222 14 S C -0.114 174.464 174.600 -0.038 0.000 1.024 14 S CA 1.630 59.801 58.200 -0.049 0.000 0.931 14 S CB 0.678 63.855 63.200 -0.039 0.000 0.791 14 S HN 0.158 8.441 8.310 -0.046 0.000 0.513 15 Q N -1.579 118.195 119.800 -0.042 0.000 2.713 15 Q HA 0.081 4.398 4.340 -0.038 0.000 0.231 15 Q C -2.170 173.794 176.000 -0.060 0.000 0.637 15 Q CA 0.238 56.017 55.803 -0.040 0.000 1.047 15 Q CB 0.585 29.312 28.738 -0.019 0.000 1.464 15 Q HN -0.499 7.742 8.270 -0.049 0.000 0.347 16 K N -0.372 119.975 120.400 -0.087 0.000 2.426 16 K HA 0.104 4.343 4.320 -0.135 0.000 0.332 16 K C -2.271 174.230 176.600 -0.164 0.000 1.275 16 K CA 0.400 56.616 56.287 -0.119 0.000 1.121 16 K CB 1.893 34.342 32.500 -0.086 0.000 1.395 16 K HN -0.487 7.711 8.250 -0.087 0.000 0.468 17 I N 5.441 125.849 120.570 -0.270 0.000 2.447 17 I HA 0.250 4.261 4.170 -0.264 0.000 0.287 17 I C -2.498 173.254 176.117 -0.609 0.000 1.023 17 I CA -1.383 59.685 61.300 -0.387 0.000 1.083 17 I CB 3.507 41.256 38.000 -0.419 0.000 1.245 17 I HN 0.232 8.266 8.210 -0.294 0.000 0.434 18 V N 9.995 129.638 119.914 -0.451 0.000 2.259 18 V HA 0.150 3.982 4.120 -0.540 -0.036 0.267 18 V C -0.555 175.318 176.094 -0.368 0.000 1.051 18 V CA -2.236 59.816 62.300 -0.413 0.000 0.830 18 V CB -0.776 30.945 31.823 -0.170 0.000 1.080 18 V HN 0.282 8.291 8.190 -0.300 0.000 0.467 19 F N 6.454 126.077 119.950 -0.546 0.000 2.452 19 F HA -0.313 3.207 4.527 -1.679 0.000 0.358 19 F C -0.152 175.704 175.800 0.093 0.000 1.141 19 F CA -0.397 57.187 58.000 -0.694 0.000 1.004 19 F CB -1.903 36.737 39.000 -0.599 0.000 1.046 19 F HN 0.079 7.629 8.300 -1.251 0.000 0.575 20 N N 3.873 122.802 118.700 0.381 0.000 2.492 20 N HA -0.174 4.682 4.740 0.195 0.000 0.260 20 N C -0.675 175.015 175.510 0.301 0.000 1.215 20 N CA 0.515 53.743 53.050 0.297 0.000 0.923 20 N CB 0.970 39.600 38.487 0.239 0.000 1.092 20 N HN -0.382 8.235 8.380 0.395 0.000 0.448 21 A N 2.980 125.795 122.820 -0.008 0.000 2.552 21 A HA -0.055 3.843 4.320 -0.703 0.000 0.241 21 A C -1.672 175.910 177.584 -0.004 0.000 1.103 21 A CA -0.552 51.325 52.037 -0.267 0.000 0.789 21 A CB -0.833 17.974 19.000 -0.321 0.000 1.050 21 A HN -0.244 7.892 8.150 -0.023 0.000 0.515 22 P HA 0.154 4.361 4.420 -0.355 0.000 0.283 22 P C -1.881 175.379 177.300 -0.067 0.000 1.278 22 P CA -0.986 61.999 63.100 -0.191 0.000 0.834 22 P CB 1.569 33.203 31.700 -0.110 0.000 1.150 23 Y N -3.533 116.782 120.300 0.026 0.000 2.756 23 Y HA 0.118 4.755 4.550 0.146 0.000 0.300 23 Y C 0.030 175.912 175.900 -0.029 0.000 1.113 23 Y CA -1.932 56.176 58.100 0.012 0.000 1.291 23 Y CB -0.455 37.859 38.460 -0.243 0.000 1.175 23 Y HN 0.101 8.270 8.280 -0.186 0.000 0.534 24 D N -0.613 119.842 120.400 0.091 0.000 2.349 24 D HA 0.030 4.697 4.640 0.044 0.000 0.214 24 D C -0.755 175.570 176.300 0.042 0.000 1.063 24 D CA 0.687 54.712 54.000 0.041 0.000 0.847 24 D CB 0.514 41.312 40.800 -0.004 0.000 0.933 24 D HN 0.011 8.329 8.370 0.055 0.084 0.513 25 D N -1.592 118.847 120.400 0.064 0.000 2.663 25 D HA 0.026 4.690 4.640 0.040 0.000 0.233 25 D C -1.539 174.798 176.300 0.061 0.000 1.240 25 D CA -0.452 53.568 54.000 0.034 0.000 0.774 25 D CB 2.925 43.709 40.800 -0.027 0.000 1.443 25 D HN -0.635 7.734 8.370 0.112 0.068 0.441 26 K N 1.773 122.199 120.400 0.044 0.000 2.367 26 K HA -0.203 4.359 4.320 0.086 -0.190 0.275 26 K C -0.615 176.004 176.600 0.031 0.000 1.125 26 K CA 0.931 57.247 56.287 0.048 0.000 1.133 26 K CB -0.900 31.610 32.500 0.018 0.000 0.875 26 K HN 0.240 8.507 8.250 0.029 0.000 0.467 27 H N 7.438 126.466 119.070 -0.071 0.000 2.597 27 H HA 0.247 4.654 4.556 -0.248 0.000 0.303 27 H C -0.804 174.289 175.328 -0.391 0.000 1.057 27 H CA -1.862 54.038 56.048 -0.246 0.000 1.261 27 H CB 1.089 30.708 29.762 -0.238 0.000 1.397 27 H HN -0.048 8.334 8.280 0.171 0.000 0.461 28 T N 11.224 125.682 114.554 -0.160 0.000 2.727 28 T HA 0.011 4.304 4.350 -0.207 -0.066 0.298 28 T C -1.205 173.181 174.700 -0.524 0.000 0.942 28 T CA 0.274 62.205 62.100 -0.282 0.000 0.997 28 T CB -0.343 68.404 68.868 -0.202 0.000 0.917 28 T HN 0.363 8.586 8.240 -0.028 0.000 0.487 29 Y N 6.907 126.996 120.300 -0.352 0.000 2.365 29 Y HA -0.029 4.328 4.550 -0.321 0.000 0.340 29 Y C -0.078 175.716 175.900 -0.178 0.000 1.016 29 Y CA -0.550 57.384 58.100 -0.277 0.000 1.196 29 Y CB 0.746 39.135 38.460 -0.117 0.000 1.167 29 Y HN -0.145 8.106 8.280 -0.050 0.000 0.509 30 H N 4.991 124.126 119.070 0.107 0.000 2.722 30 H HA 0.475 5.343 4.556 0.070 -0.270 0.328 30 H C 0.066 175.441 175.328 0.079 0.000 1.067 30 H CA -0.269 55.825 56.048 0.077 0.000 1.447 30 H CB 0.574 30.363 29.762 0.045 0.000 1.469 30 H HN 0.470 8.686 8.280 -0.107 0.000 0.544 31 I N 2.874 123.554 120.570 0.183 0.000 2.648 31 I HA 0.240 4.460 4.170 0.084 0.000 0.304 31 I C -0.841 175.296 176.117 0.033 0.000 1.009 31 I CA -1.248 60.105 61.300 0.088 0.000 1.114 31 I CB 2.851 40.886 38.000 0.057 0.000 1.293 31 I HN 0.049 8.274 8.210 0.199 0.104 0.449 32 K N 4.145 124.535 120.400 -0.016 0.000 2.307 32 K HA 0.496 4.786 4.320 -0.050 0.000 0.263 32 K C -1.178 175.347 176.600 -0.125 0.000 0.973 32 K CA -0.954 55.298 56.287 -0.057 0.000 0.846 32 K CB 1.367 33.841 32.500 -0.043 0.000 1.100 32 K HN -0.120 8.120 8.250 -0.015 0.000 0.438 33 I N 4.741 125.205 120.570 -0.175 0.000 2.785 33 I HA 0.890 5.112 4.170 -0.280 -0.220 0.302 33 I C -1.109 174.858 176.117 -0.250 0.000 1.069 33 I CA -1.650 59.480 61.300 -0.284 0.000 1.045 33 I CB 4.437 42.152 38.000 -0.476 0.000 1.236 33 I HN 0.104 8.228 8.210 -0.143 0.000 0.429 34 T N 4.196 118.584 114.554 -0.276 0.000 2.923 34 T HA 0.546 5.000 4.350 -0.176 -0.210 0.311 34 T C -1.719 172.840 174.700 -0.236 0.000 1.183 34 T CA -1.028 60.948 62.100 -0.207 0.000 1.020 34 T CB 3.146 71.930 68.868 -0.141 0.000 1.165 34 T HN 0.049 8.090 8.240 -0.332 0.000 0.482 35 N N 4.015 122.615 118.700 -0.167 0.000 2.415 35 N HA 0.042 4.659 4.740 -0.205 0.000 0.246 35 N C -0.715 174.745 175.510 -0.085 0.000 1.078 35 N CA -0.935 52.033 53.050 -0.137 0.000 0.942 35 N CB 0.648 39.094 38.487 -0.069 0.000 1.140 35 N HN 0.006 8.310 8.380 -0.126 0.000 0.501 36 A N 5.599 128.370 122.820 -0.082 0.000 2.411 36 A HA 0.184 4.480 4.320 -0.041 0.000 0.251 36 A C -0.605 176.978 177.584 -0.001 0.000 1.317 36 A CA -0.646 51.368 52.037 -0.039 0.000 0.904 36 A CB -0.221 18.756 19.000 -0.039 0.000 0.993 36 A HN 0.160 8.238 8.150 -0.121 0.000 0.504 37 G N -1.402 107.403 108.800 0.009 0.000 2.753 37 G HA2 0.275 4.254 3.960 0.031 0.000 0.285 37 G HA3 0.275 4.264 3.960 0.048 0.000 0.285 37 G C -0.542 174.364 174.900 0.010 0.000 1.344 37 G CA -1.186 43.930 45.100 0.027 0.000 1.050 37 G HN -0.854 7.523 8.290 -0.006 -0.091 0.532 38 G N -2.739 106.065 108.800 0.008 0.000 2.656 38 G HA2 0.142 4.101 3.960 -0.002 0.000 0.211 38 G HA3 0.142 4.100 3.960 -0.003 0.000 0.211 38 G C -0.524 174.373 174.900 -0.004 0.000 1.137 38 G CA -0.151 44.948 45.100 -0.001 0.000 0.802 38 G HN 0.409 8.706 8.290 0.012 0.000 0.527 39 R N -1.759 118.738 120.500 -0.005 0.000 2.960 39 R HA 0.345 4.678 4.340 -0.012 0.000 0.249 39 R C -0.527 175.771 176.300 -0.005 0.000 1.192 39 R CA -2.333 53.758 56.100 -0.015 0.000 1.035 39 R CB 2.177 32.454 30.300 -0.038 0.000 1.234 39 R HN -0.509 7.760 8.270 -0.001 0.000 0.493 40 R N -1.730 118.761 120.500 -0.015 0.000 2.893 40 R HA 0.166 4.672 4.340 0.043 -0.141 0.279 40 R C -0.448 175.858 176.300 0.010 0.000 1.076 40 R CA 0.188 56.294 56.100 0.010 0.000 1.203 40 R CB 0.888 31.189 30.300 0.002 0.000 1.137 40 R HN 0.237 8.489 8.270 -0.030 0.000 0.541 41 I N -7.751 112.880 120.570 0.101 0.000 2.722 41 I HA 0.463 4.768 4.170 0.036 -0.113 0.292 41 I C -1.839 174.506 176.117 0.381 0.000 1.267 41 I CA -1.436 59.974 61.300 0.184 0.000 1.036 41 I CB 3.944 42.138 38.000 0.323 0.000 1.281 41 I HN -0.112 8.189 8.210 0.152 0.000 0.423 42 G N 3.943 112.984 108.800 0.402 0.000 2.350 42 G HA2 0.496 5.093 3.960 0.758 0.000 0.306 42 G HA3 0.496 5.027 3.960 0.950 0.000 0.306 42 G C -1.184 174.310 174.900 0.990 0.000 1.094 42 G CA -0.972 44.597 45.100 0.783 0.000 0.953 42 G HN 0.040 8.447 8.290 0.194 0.000 0.420 43 W N 3.715 125.419 121.300 0.674 0.000 2.719 43 W HA 0.955 6.216 4.660 0.733 -0.161 0.352 43 W C -2.986 173.692 176.519 0.265 0.000 1.085 43 W CA -3.782 53.895 57.345 0.553 0.000 1.187 43 W CB 2.127 31.804 29.460 0.361 0.000 1.417 43 W HN 0.174 8.655 8.180 0.501 0.000 0.557 44 A N -1.786 121.234 122.820 0.333 0.000 2.572 44 A HA 0.942 5.199 4.320 -0.460 -0.213 0.295 44 A C -2.281 175.409 177.584 0.175 0.000 1.072 44 A CA -1.514 50.466 52.037 -0.095 0.000 0.691 44 A CB 3.885 22.698 19.000 -0.312 0.000 1.291 44 A HN 0.369 8.907 8.150 0.648 0.000 0.404 45 I N -0.989 119.619 120.570 0.063 0.000 2.693 45 I HA 1.100 5.650 4.170 0.213 -0.253 0.303 45 I C 0.058 176.210 176.117 0.057 0.000 1.025 45 I CA -2.991 58.393 61.300 0.141 0.000 1.086 45 I CB 2.799 40.908 38.000 0.183 0.000 1.268 45 I HN -0.218 7.932 8.210 -0.099 0.000 0.440 46 K N 4.024 124.471 120.400 0.077 0.000 2.535 46 K HA 0.356 4.688 4.320 0.022 0.000 0.251 46 K C -1.811 174.820 176.600 0.052 0.000 0.942 46 K CA -1.078 55.236 56.287 0.045 0.000 0.798 46 K CB 3.759 36.284 32.500 0.041 0.000 1.267 46 K HN 0.220 8.535 8.250 0.109 0.000 0.434 47 T N -1.102 113.474 114.554 0.037 0.000 2.908 47 T HA 0.617 5.144 4.350 0.047 -0.149 0.290 47 T C 1.494 176.209 174.700 0.025 0.000 1.034 47 T CA -2.853 59.270 62.100 0.039 0.000 1.010 47 T CB 2.971 71.865 68.868 0.044 0.000 1.068 47 T HN 0.094 8.349 8.240 0.024 0.000 0.481 48 T N 0.260 114.829 114.554 0.025 0.000 2.778 48 T HA -0.321 4.037 4.350 0.014 0.000 0.269 48 T C 0.348 175.051 174.700 0.005 0.000 1.050 48 T CA 2.609 64.718 62.100 0.014 0.000 1.137 48 T CB -0.092 68.785 68.868 0.014 0.000 0.860 48 T HN 0.096 8.355 8.240 0.032 0.000 0.468 49 N N 0.402 119.105 118.700 0.005 0.000 2.480 49 N HA 0.171 4.907 4.740 -0.007 0.000 0.289 49 N C -1.530 173.978 175.510 -0.003 0.000 1.073 49 N CA -0.450 52.597 53.050 -0.005 0.000 0.885 49 N CB 2.957 41.434 38.487 -0.017 0.000 1.421 49 N HN -0.120 8.239 8.380 0.014 0.030 0.503 50 M N 1.881 121.477 119.600 -0.007 0.000 2.530 50 M HA 0.085 4.563 4.480 -0.004 0.000 0.231 50 M C 0.065 176.358 176.300 -0.012 0.000 1.180 50 M CA 0.276 55.571 55.300 -0.008 0.000 0.985 50 M CB -0.530 32.062 32.600 -0.013 0.000 1.623 50 M HN 0.510 8.794 8.290 -0.009 0.000 0.475 51 R N -1.403 119.089 120.500 -0.013 0.000 2.140 51 R HA 0.130 4.463 4.340 -0.012 0.000 0.200 51 R C 0.717 177.008 176.300 -0.016 0.000 1.069 51 R CA 0.982 57.074 56.100 -0.014 0.000 1.088 51 R CB -0.460 29.830 30.300 -0.016 0.000 1.012 51 R HN -0.013 8.147 8.270 -0.014 0.101 0.500 52 R N -1.350 119.136 120.500 -0.024 0.000 2.055 52 R HA -0.084 4.240 4.340 -0.026 0.000 0.226 52 R C 0.058 176.343 176.300 -0.025 0.000 1.135 52 R CA 1.038 57.118 56.100 -0.033 0.000 0.959 52 R CB 0.484 30.742 30.300 -0.069 0.000 0.854 52 R HN -0.184 8.070 8.270 -0.026 0.000 0.431 53 L N -2.265 118.948 121.223 -0.016 0.000 2.375 53 L HA 0.487 5.012 4.340 -0.027 -0.201 0.271 53 L C -0.627 176.240 176.870 -0.005 0.000 1.107 53 L CA -0.287 54.547 54.840 -0.009 0.000 0.806 53 L CB 1.347 43.419 42.059 0.021 0.000 1.146 53 L HN -0.817 7.406 8.230 -0.013 0.000 0.447 54 S N 1.475 117.170 115.700 -0.007 0.000 2.789 54 S HA 0.293 4.763 4.470 0.000 0.000 0.286 54 S C -1.744 172.864 174.600 0.013 0.000 1.153 54 S CA -0.910 57.289 58.200 -0.001 0.000 1.084 54 S CB 0.844 64.041 63.200 -0.006 0.000 1.036 54 S HN 0.072 8.369 8.310 -0.020 0.000 0.484 55 V N 1.549 121.479 119.914 0.026 0.000 2.347 55 V HA 0.836 5.245 4.120 0.063 -0.252 0.280 55 V C -1.190 174.931 176.094 0.045 0.000 1.021 55 V CA -2.245 60.087 62.300 0.054 0.000 0.847 55 V CB 0.929 32.800 31.823 0.081 0.000 0.990 55 V HN 0.327 8.527 8.190 0.018 0.000 0.444 56 D N 6.700 127.139 120.400 0.064 0.000 2.934 56 D HA 0.424 5.182 4.640 0.017 -0.108 0.230 56 D C -2.322 174.041 176.300 0.104 0.000 1.204 56 D CA -1.701 52.330 54.000 0.051 0.000 0.873 56 D CB 2.783 43.599 40.800 0.028 0.000 1.645 56 D HN -0.187 8.230 8.370 0.079 0.000 0.502 57 P HA 0.320 4.724 4.420 -0.026 0.000 0.276 57 P C -1.914 175.331 177.300 -0.093 0.000 1.235 57 P CA -1.534 61.565 63.100 -0.000 0.000 0.772 57 P CB -0.068 31.627 31.700 -0.008 0.000 0.871 58 P HA -0.100 4.262 4.420 -0.096 0.000 0.215 58 P C -0.981 175.996 177.300 -0.538 0.000 1.157 58 P CA 1.347 64.312 63.100 -0.225 0.000 0.863 58 P CB 0.553 32.140 31.700 -0.188 0.000 0.787 59 C N -6.348 112.546 119.300 -0.676 0.000 2.712 59 C HA 0.909 4.770 4.460 -1.308 -0.186 0.308 59 C C -0.968 173.517 174.990 -0.843 0.000 1.201 59 C CA -2.744 55.672 59.018 -1.003 0.000 1.554 59 C CB 4.279 31.359 27.740 -1.101 0.000 2.117 59 C HN -0.674 7.268 8.230 -0.481 0.000 0.480 60 G N 0.602 108.847 108.800 -0.926 0.000 2.495 60 G HA2 0.090 3.974 3.960 -0.128 0.000 0.294 60 G HA3 0.090 3.880 3.960 -0.284 0.000 0.294 60 G C -3.460 171.438 174.900 -0.002 0.000 1.397 60 G CA 0.525 45.418 45.100 -0.344 0.000 0.790 60 G HN 0.149 7.712 8.290 -1.211 0.000 0.486 61 V N -0.069 119.988 119.914 0.237 0.000 2.326 61 V HA 0.551 5.137 4.120 0.428 -0.209 0.281 61 V C -0.380 175.907 176.094 0.321 0.000 1.015 61 V CA -2.041 60.463 62.300 0.340 0.000 0.823 61 V CB 0.964 32.965 31.823 0.296 0.000 1.009 61 V HN 0.208 8.511 8.190 0.188 0.000 0.436 62 L N 8.016 129.472 121.223 0.388 0.000 2.439 62 L HA 0.118 4.597 4.340 0.231 0.000 0.261 62 L C -0.236 176.713 176.870 0.133 0.000 1.153 62 L CA -0.358 54.626 54.840 0.240 0.000 0.808 62 L CB 1.816 43.966 42.059 0.152 0.000 1.126 62 L HN -0.059 8.479 8.230 0.514 0.000 0.460 63 D N -0.005 120.443 120.400 0.080 0.000 2.442 63 D HA 0.265 4.934 4.640 0.049 0.000 0.254 63 D C -1.911 174.402 176.300 0.021 0.000 1.069 63 D CA -2.314 51.715 54.000 0.048 0.000 1.017 63 D CB 2.219 43.044 40.800 0.042 0.000 1.172 63 D HN -0.101 8.312 8.370 0.073 0.000 0.561 64 P HA -0.234 4.186 4.420 0.000 0.000 0.260 64 P C -1.251 176.045 177.300 -0.006 0.000 1.207 64 P CA 1.209 64.310 63.100 0.001 0.000 0.780 64 P CB -0.327 31.374 31.700 0.001 0.000 0.789 65 K N 0.302 120.691 120.400 -0.018 0.000 3.117 65 K HA -0.503 3.961 4.320 -0.039 -0.167 0.269 65 K C -1.561 175.024 176.600 -0.026 0.000 1.098 65 K CA 1.126 57.397 56.287 -0.027 0.000 0.785 65 K CB -1.429 31.060 32.500 -0.019 0.000 1.242 65 K HN 0.144 8.381 8.250 -0.021 0.000 0.491 66 E N -0.996 119.189 120.200 -0.025 0.000 2.204 66 E HA 0.113 4.456 4.350 -0.012 0.000 0.276 66 E C -1.171 175.406 176.600 -0.039 0.000 0.974 66 E CA -0.692 55.699 56.400 -0.016 0.000 0.815 66 E CB 2.502 32.208 29.700 0.010 0.000 1.119 66 E HN -0.502 7.829 8.360 -0.027 0.013 0.393 67 K N 3.601 123.983 120.400 -0.032 0.000 2.138 67 K HA 0.639 5.081 4.320 -0.078 -0.169 0.263 67 K C -0.874 175.709 176.600 -0.028 0.000 0.965 67 K CA -1.077 55.182 56.287 -0.048 0.000 0.868 67 K CB 1.666 34.140 32.500 -0.042 0.000 1.083 67 K HN 0.250 8.489 8.250 -0.018 0.000 0.443 68 V N 3.575 123.462 119.914 -0.046 0.000 2.971 68 V HA 0.245 4.378 4.120 0.023 0.000 0.309 68 V C -2.286 173.801 176.094 -0.012 0.000 1.130 68 V CA -1.803 60.497 62.300 -0.001 0.000 0.964 68 V CB 3.376 35.229 31.823 0.050 0.000 1.029 68 V HN 0.306 8.444 8.190 -0.087 0.000 0.427 69 L N 5.642 126.884 121.223 0.030 0.000 2.322 69 L HA 0.750 5.273 4.340 0.018 -0.172 0.279 69 L C -0.726 176.208 176.870 0.107 0.000 1.036 69 L CA -1.584 53.279 54.840 0.040 0.000 0.807 69 L CB 1.483 43.544 42.059 0.003 0.000 1.226 69 L HN 0.054 8.313 8.230 0.049 0.000 0.433 70 M N 2.415 122.093 119.600 0.130 0.000 2.662 70 M HA 0.247 4.843 4.480 0.193 0.000 0.310 70 M C -2.190 174.227 176.300 0.196 0.000 1.204 70 M CA -1.008 54.394 55.300 0.169 0.000 0.891 70 M CB 5.060 37.744 32.600 0.141 0.000 1.732 70 M HN 0.033 8.392 8.290 0.115 0.000 0.467 71 A N 2.002 124.916 122.820 0.156 0.000 2.375 71 A HA 0.454 4.944 4.320 0.077 -0.123 0.291 71 A C -2.942 174.675 177.584 0.055 0.000 1.160 71 A CA -1.109 50.986 52.037 0.098 0.000 0.747 71 A CB 2.585 21.641 19.000 0.093 0.000 1.170 71 A HN 0.299 8.539 8.150 0.151 0.000 0.458 72 V N 5.668 125.602 119.914 0.032 0.000 2.239 72 V HA 0.489 4.812 4.120 0.021 -0.190 0.267 72 V C -1.382 174.660 176.094 -0.087 0.000 1.056 72 V CA -2.569 59.737 62.300 0.010 0.000 0.830 72 V CB 1.039 32.909 31.823 0.078 0.000 1.090 72 V HN -0.159 8.048 8.190 0.028 0.000 0.459 73 S N 9.262 124.917 115.700 -0.075 0.000 2.580 73 S HA 0.284 4.805 4.470 -0.113 -0.118 0.274 73 S C -1.136 173.400 174.600 -0.107 0.000 1.329 73 S CA 0.346 58.493 58.200 -0.089 0.000 1.036 73 S CB 0.926 64.100 63.200 -0.044 0.000 0.919 73 S HN -0.001 8.285 8.310 -0.039 0.000 0.515 74 C N 3.917 123.168 119.300 -0.082 0.000 2.356 74 C HA 0.456 4.879 4.460 -0.061 0.000 0.324 74 C C -0.689 174.345 174.990 0.073 0.000 1.167 74 C CA -2.636 56.355 59.018 -0.045 0.000 1.420 74 C CB 1.871 29.544 27.740 -0.112 0.000 2.036 74 C HN 0.026 8.232 8.230 -0.040 0.000 0.435 75 D N 6.650 127.082 120.400 0.053 0.000 2.478 75 D HA -0.104 4.588 4.640 0.086 0.000 0.234 75 D C 0.024 176.452 176.300 0.214 0.000 1.154 75 D CA 2.452 56.508 54.000 0.094 0.000 0.874 75 D CB 1.625 42.456 40.800 0.051 0.000 1.198 75 D HN -0.085 8.291 8.370 0.011 0.000 0.455 76 T N -1.484 113.200 114.554 0.217 0.000 2.791 76 T HA -0.189 4.464 4.350 0.358 -0.088 0.323 76 T C -1.112 173.828 174.700 0.400 0.000 1.082 76 T CA 1.326 63.596 62.100 0.284 0.000 1.084 76 T CB 0.795 69.754 68.868 0.152 0.000 0.992 76 T HN 0.030 8.358 8.240 0.147 0.000 0.547 77 F N -1.793 118.190 119.950 0.055 0.000 3.410 77 F HA 0.278 4.813 4.527 0.013 0.000 0.328 77 F C -2.142 173.687 175.800 0.048 0.000 1.099 77 F CA -0.566 57.443 58.000 0.014 0.000 0.841 77 F CB 0.425 39.392 39.000 -0.055 0.000 1.527 77 F HN -0.449 7.885 8.300 0.057 0.000 0.478 78 N N 2.236 120.923 118.700 -0.022 0.000 2.518 78 N HA 0.240 4.843 4.740 -0.228 0.000 0.254 78 N C -0.537 174.942 175.510 -0.053 0.000 0.979 78 N CA -0.539 52.441 53.050 -0.116 0.000 0.930 78 N CB 1.140 39.630 38.487 0.005 0.000 1.152 78 N HN 0.170 8.856 8.380 0.305 -0.122 0.505 79 A N 3.545 126.241 122.820 -0.207 0.000 2.370 79 A HA 0.166 4.590 4.320 0.174 0.000 0.238 79 A C 0.143 177.752 177.584 0.042 0.000 1.289 79 A CA 0.751 52.802 52.037 0.022 0.000 0.885 79 A CB -0.405 18.645 19.000 0.083 0.000 0.961 79 A HN 0.710 8.669 8.150 -0.319 0.000 0.499 80 A N -0.701 122.127 122.820 0.014 0.000 2.072 80 A HA 0.064 4.398 4.320 0.023 0.000 0.216 80 A C 0.355 177.954 177.584 0.025 0.000 1.156 80 A CA 2.220 54.268 52.037 0.018 0.000 0.701 80 A CB 0.253 19.256 19.000 0.004 0.000 0.816 80 A HN 0.011 8.062 8.150 -0.007 0.095 0.458 81 T N -4.533 110.040 114.554 0.032 0.000 3.884 81 T HA 0.143 4.508 4.350 0.025 0.000 0.284 81 T C -1.493 173.228 174.700 0.034 0.000 0.961 81 T CA 0.008 62.125 62.100 0.028 0.000 1.071 81 T CB 0.295 69.176 68.868 0.022 0.000 1.121 81 T HN -0.364 7.872 8.240 0.039 0.027 0.496 82 E N 1.911 122.137 120.200 0.043 0.000 2.278 82 E HA 0.176 4.535 4.350 0.016 0.000 0.272 82 E C -1.001 175.601 176.600 0.003 0.000 0.890 82 E CA -0.271 56.148 56.400 0.031 0.000 0.770 82 E CB 2.747 32.491 29.700 0.072 0.000 1.212 82 E HN -0.296 8.094 8.360 0.050 0.000 0.415 83 D N 3.653 124.041 120.400 -0.019 0.000 2.458 83 D HA -0.125 4.511 4.640 -0.007 0.000 0.243 83 D C -0.448 175.808 176.300 -0.073 0.000 1.146 83 D CA 0.498 54.482 54.000 -0.026 0.000 0.877 83 D CB 0.347 41.135 40.800 -0.019 0.000 1.176 83 D HN 0.083 8.443 8.370 -0.017 0.000 0.461 84 L N 2.007 123.200 121.223 -0.052 0.000 2.637 84 L HA 0.222 4.454 4.340 -0.181 0.000 0.241 84 L C -1.176 175.728 176.870 0.055 0.000 1.398 84 L CA -0.255 54.536 54.840 -0.081 0.000 0.895 84 L CB -0.563 41.418 42.059 -0.131 0.000 1.183 84 L HN -0.199 8.027 8.230 -0.008 0.000 0.497 85 N N -0.814 117.906 118.700 0.033 0.000 2.330 85 N HA 0.145 4.923 4.740 0.063 0.000 0.249 85 N C -0.949 174.576 175.510 0.026 0.000 1.413 85 N CA 0.857 53.932 53.050 0.042 0.000 0.817 85 N CB 0.930 39.434 38.487 0.028 0.000 1.362 85 N HN 0.167 8.547 8.380 -0.000 0.000 0.499 86 N N -1.274 117.441 118.700 0.025 0.000 2.143 86 N HA 0.064 4.811 4.740 0.012 0.000 0.229 86 N C -1.837 173.688 175.510 0.024 0.000 1.294 86 N CA -0.053 53.005 53.050 0.014 0.000 0.883 86 N CB 1.321 39.807 38.487 -0.003 0.000 1.148 86 N HN -0.101 8.298 8.380 0.033 0.000 0.511 87 D N 0.871 121.303 120.400 0.054 0.000 2.317 87 D HA 0.184 4.852 4.640 0.047 0.000 0.234 87 D C -1.459 174.856 176.300 0.026 0.000 1.112 87 D CA 0.156 54.194 54.000 0.064 0.000 0.840 87 D CB 0.645 41.539 40.800 0.157 0.000 1.078 87 D HN -0.246 8.171 8.370 0.078 0.000 0.486 88 R N 0.996 121.509 120.500 0.022 0.000 2.604 88 R HA 0.560 5.020 4.340 -0.014 -0.129 0.281 88 R C -1.882 174.435 176.300 0.028 0.000 1.020 88 R CA -1.456 54.650 56.100 0.010 0.000 0.899 88 R CB 3.128 33.434 30.300 0.010 0.000 1.205 88 R HN -0.501 7.787 8.270 0.030 0.000 0.450 89 I N 1.580 122.168 120.570 0.030 0.000 2.918 89 I HA 0.618 4.960 4.170 0.061 -0.136 0.316 89 I C -0.177 175.982 176.117 0.070 0.000 1.001 89 I CA -1.423 59.911 61.300 0.056 0.000 1.142 89 I CB 2.084 40.124 38.000 0.067 0.000 1.356 89 I HN 0.181 8.396 8.210 0.008 0.000 0.524 90 T N 4.240 118.853 114.554 0.097 0.000 2.937 90 T HA 0.352 4.905 4.350 0.122 -0.130 0.297 90 T C -1.562 173.249 174.700 0.186 0.000 0.991 90 T CA -0.352 61.825 62.100 0.127 0.000 0.990 90 T CB 1.470 70.406 68.868 0.113 0.000 0.991 90 T HN 0.164 8.464 8.240 0.100 0.000 0.440 91 I N 7.239 127.949 120.570 0.232 0.000 2.411 91 I HA 0.568 5.124 4.170 0.360 -0.170 0.284 91 I C -1.497 174.927 176.117 0.511 0.000 1.012 91 I CA -1.073 60.425 61.300 0.330 0.000 1.119 91 I CB 1.495 39.620 38.000 0.208 0.000 1.261 91 I HN 0.310 8.646 8.210 0.210 0.000 0.448 92 E N 5.190 125.747 120.200 0.594 0.000 2.299 92 E HA 0.881 5.743 4.350 0.636 -0.131 0.265 92 E C -1.580 175.559 176.600 0.899 0.000 0.911 92 E CA -2.500 54.295 56.400 0.658 0.000 0.789 92 E CB 3.374 33.366 29.700 0.487 0.000 1.246 92 E HN -0.006 8.679 8.360 0.541 0.000 0.427 93 W N -3.334 118.137 121.300 0.285 0.000 3.363 93 W HA 0.731 5.909 4.660 0.477 -0.232 0.306 93 W C -2.459 174.059 176.519 -0.003 0.000 1.253 93 W CA -1.357 56.152 57.345 0.273 0.000 1.195 93 W CB 3.134 32.754 29.460 0.266 0.000 1.366 93 W HN 0.465 8.611 8.180 -0.057 0.000 0.551 94 T N 1.720 116.246 114.554 -0.047 0.000 2.971 94 T HA 0.419 4.542 4.350 -0.378 0.000 0.304 94 T C -0.711 173.907 174.700 -0.136 0.000 1.038 94 T CA -2.119 59.805 62.100 -0.294 0.000 1.007 94 T CB 2.656 71.157 68.868 -0.611 0.000 1.055 94 T HN 0.089 8.474 8.240 0.243 0.000 0.451 95 N N 8.105 126.720 118.700 -0.141 0.000 2.359 95 N HA -0.128 4.714 4.740 -0.082 -0.152 0.261 95 N C 0.470 175.789 175.510 -0.319 0.000 1.267 95 N CA -0.238 52.723 53.050 -0.148 0.000 0.864 95 N CB -0.414 38.006 38.487 -0.112 0.000 1.063 95 N HN 0.477 8.760 8.380 -0.163 0.000 0.474 96 T N 1.087 115.362 114.554 -0.465 0.000 2.900 96 T HA 0.007 3.520 4.350 -1.395 0.000 0.307 96 T C -0.718 173.664 174.700 -0.529 0.000 1.065 96 T CA -1.271 60.297 62.100 -0.886 0.000 1.105 96 T CB 0.239 68.523 68.868 -0.973 0.000 0.979 96 T HN -0.363 7.676 8.240 -0.336 0.000 0.544 97 P HA -0.037 4.288 4.420 -0.157 0.000 0.273 97 P C -1.201 176.022 177.300 -0.128 0.000 1.250 97 P CA -0.772 62.210 63.100 -0.197 0.000 0.793 97 P CB 0.563 32.229 31.700 -0.057 0.000 1.011 98 D N -0.288 120.072 120.400 -0.066 0.000 2.570 98 D HA -0.241 4.368 4.640 -0.051 0.000 0.243 98 D C 0.841 177.129 176.300 -0.020 0.000 1.171 98 D CA 1.530 55.505 54.000 -0.040 0.000 0.879 98 D CB -0.337 40.451 40.800 -0.021 0.000 1.143 98 D HN 0.087 8.424 8.370 -0.055 0.000 0.511 99 G N 1.219 110.006 108.800 -0.022 0.000 2.366 99 G HA2 -0.408 3.552 3.960 0.000 0.000 0.299 99 G HA3 -0.408 3.559 3.960 0.012 0.000 0.299 99 G C -0.569 174.349 174.900 0.030 0.000 1.020 99 G CA 0.178 45.280 45.100 0.003 0.000 1.026 99 G HN 0.186 8.455 8.290 -0.035 0.000 0.512 100 A N -1.453 121.373 122.820 0.011 0.000 2.504 100 A HA -0.061 4.358 4.320 0.165 0.000 0.242 100 A C -0.710 176.988 177.584 0.190 0.000 1.100 100 A CA 0.647 52.752 52.037 0.113 0.000 0.786 100 A CB 0.885 19.862 19.000 -0.037 0.000 1.050 100 A HN -0.574 7.544 8.150 -0.054 0.000 0.512 101 A N -1.211 121.793 122.820 0.307 0.000 2.313 101 A HA -0.027 4.382 4.320 0.147 0.000 0.261 101 A C 0.667 178.401 177.584 0.249 0.000 1.090 101 A CA -0.424 51.744 52.037 0.217 0.000 0.807 101 A CB 0.673 19.765 19.000 0.153 0.000 1.055 101 A HN 0.135 8.545 8.150 0.434 0.000 0.492 102 K N 1.245 121.741 120.400 0.159 0.000 2.502 102 K HA -0.010 4.425 4.320 0.191 0.000 0.244 102 K C -1.046 175.635 176.600 0.136 0.000 1.249 102 K CA 0.524 56.903 56.287 0.152 0.000 1.193 102 K CB -1.115 31.445 32.500 0.100 0.000 1.674 102 K HN 0.210 8.530 8.250 0.118 0.000 0.302 103 Q N 0.309 120.216 119.800 0.179 0.000 2.825 103 Q HA 0.007 4.419 4.340 0.119 0.000 0.219 103 Q C -2.097 173.897 176.000 -0.011 0.000 0.942 103 Q CA 0.278 56.137 55.803 0.094 0.000 1.147 103 Q CB 2.190 30.938 28.738 0.018 0.000 1.723 103 Q HN -0.638 7.756 8.270 0.298 0.055 0.541 104 F N 4.711 124.600 119.950 -0.102 0.000 2.593 104 F HA -0.167 4.219 4.527 -0.234 0.000 0.393 104 F C -1.107 174.341 175.800 -0.587 0.000 1.037 104 F CA 1.171 59.008 58.000 -0.271 0.000 1.195 104 F CB 0.624 39.560 39.000 -0.106 0.000 1.034 104 F HN 0.137 8.580 8.300 0.238 0.000 0.552 105 R N 6.727 126.154 120.500 -1.788 0.000 2.778 105 R HA 0.125 4.023 4.340 -0.736 0.000 0.277 105 R C 0.229 175.822 176.300 -1.179 0.000 0.977 105 R CA -1.134 54.175 56.100 -1.319 0.000 0.950 105 R CB 2.530 31.997 30.300 -1.389 0.000 1.165 105 R HN 0.006 6.524 8.270 -2.920 0.000 0.474 106 R N 3.586 123.729 120.500 -0.594 0.000 2.240 106 R HA -0.098 3.976 4.340 -0.443 0.000 0.203 106 R C 1.634 177.838 176.300 -0.159 0.000 1.011 106 R CA 2.680 58.570 56.100 -0.350 0.000 1.007 106 R CB 0.083 30.265 30.300 -0.197 0.000 0.911 106 R HN 0.620 8.619 8.270 -0.452 0.000 0.468 107 E N -0.736 119.334 120.200 -0.216 0.000 2.268 107 E HA -0.244 4.109 4.350 0.005 0.000 0.195 107 E C 0.691 177.385 176.600 0.157 0.000 0.995 107 E CA 2.435 58.812 56.400 -0.039 0.000 0.836 107 E CB -0.734 28.925 29.700 -0.067 0.000 0.763 107 E HN 0.463 8.561 8.360 -0.374 0.038 0.491 108 W N -4.411 116.912 121.300 0.038 0.000 2.538 108 W HA -0.173 4.473 4.660 -0.023 0.000 0.254 108 W C 1.187 177.737 176.519 0.052 0.000 1.249 108 W CA 0.506 57.870 57.345 0.032 0.000 1.253 108 W CB -0.762 28.688 29.460 -0.017 0.000 1.130 108 W HN -0.699 7.351 8.180 -0.156 0.037 0.618 109 F N -4.557 115.455 119.950 0.104 0.000 2.678 109 F HA 0.078 4.647 4.527 0.070 0.000 0.291 109 F C 0.326 176.147 175.800 0.036 0.000 1.123 109 F CA 0.712 58.751 58.000 0.065 0.000 1.395 109 F CB 0.443 39.480 39.000 0.061 0.000 1.121 109 F HN -0.764 7.689 8.300 0.549 0.177 0.592 110 Q N -1.015 118.909 119.800 0.207 0.000 2.225 110 Q HA 0.146 4.547 4.340 0.101 0.000 0.259 110 Q C -0.409 175.638 176.000 0.078 0.000 0.872 110 Q CA -0.442 55.428 55.803 0.111 0.000 1.042 110 Q CB -0.030 28.755 28.738 0.079 0.000 1.142 110 Q HN -0.678 7.609 8.270 0.224 0.118 0.463 111 G N 0.488 109.335 108.800 0.079 0.000 3.234 111 G HA2 0.149 4.138 3.960 0.049 0.000 0.159 111 G HA3 0.149 4.154 3.960 0.076 0.000 0.159 111 G C -1.198 173.715 174.900 0.022 0.000 1.175 111 G CA -0.442 44.691 45.100 0.056 0.000 0.900 111 G HN -0.557 7.703 8.290 0.089 0.083 0.621 112 D N 0.891 121.296 120.400 0.008 0.000 2.225 112 D HA 0.193 4.825 4.640 -0.013 0.000 0.249 112 D C 0.372 176.648 176.300 -0.041 0.000 1.052 112 D CA -0.023 53.969 54.000 -0.015 0.000 0.909 112 D CB 0.840 41.632 40.800 -0.014 0.000 1.186 112 D HN -0.027 8.354 8.370 0.019 0.000 0.431 113 G N -0.047 108.723 108.800 -0.050 0.000 2.526 113 G HA2 -0.144 3.776 3.960 -0.067 0.000 0.250 113 G HA3 -0.144 3.762 3.960 -0.091 0.000 0.250 113 G C -1.717 173.128 174.900 -0.092 0.000 1.289 113 G CA -0.701 44.354 45.100 -0.075 0.000 0.947 113 G HN -0.167 8.099 8.290 -0.039 0.000 0.517 114 M N 0.015 119.538 119.600 -0.128 0.000 2.591 114 M HA 0.495 4.899 4.480 -0.127 0.000 0.306 114 M C -1.291 174.860 176.300 -0.248 0.000 1.190 114 M CA -1.049 54.159 55.300 -0.153 0.000 0.889 114 M CB 1.661 34.183 32.600 -0.129 0.000 1.728 114 M HN -0.059 8.150 8.290 -0.135 0.000 0.458 115 V N 0.415 120.165 119.914 -0.275 0.000 2.555 115 V HA 0.275 4.083 4.120 -0.521 0.000 0.302 115 V C -0.324 175.516 176.094 -0.423 0.000 1.038 115 V CA -1.544 60.507 62.300 -0.416 0.000 0.887 115 V CB 1.329 32.895 31.823 -0.428 0.000 0.991 115 V HN 0.085 8.155 8.190 -0.199 0.000 0.434 116 R N 6.801 126.862 120.500 -0.731 0.000 2.536 116 R HA 0.345 4.404 4.340 -0.468 0.000 0.279 116 R C -1.835 174.094 176.300 -0.619 0.000 1.001 116 R CA -1.792 53.813 56.100 -0.825 0.000 1.027 116 R CB 2.977 32.405 30.300 -1.453 0.000 1.096 116 R HN 0.088 7.782 8.270 -0.961 0.000 0.502 117 R N 1.687 122.048 120.500 -0.232 0.000 2.561 117 R HA 0.472 5.158 4.340 0.237 -0.204 0.266 117 R C -1.773 174.618 176.300 0.153 0.000 1.091 117 R CA -0.532 55.616 56.100 0.079 0.000 0.927 117 R CB 2.871 33.226 30.300 0.091 0.000 1.240 117 R HN 0.293 8.445 8.270 -0.196 0.000 0.449 118 K N 4.397 124.942 120.400 0.241 0.000 2.535 118 K HA 0.321 4.714 4.320 0.122 0.000 0.251 118 K C -1.747 174.933 176.600 0.133 0.000 0.942 118 K CA -0.750 55.640 56.287 0.171 0.000 0.798 118 K CB 3.771 36.386 32.500 0.192 0.000 1.267 118 K HN 0.146 8.587 8.250 0.318 0.000 0.434 119 N N 3.019 121.770 118.700 0.086 0.000 2.455 119 N HA 0.425 5.392 4.740 0.077 -0.181 0.280 119 N C -0.866 174.664 175.510 0.033 0.000 1.055 119 N CA 0.163 53.250 53.050 0.062 0.000 0.961 119 N CB 1.132 39.648 38.487 0.047 0.000 1.121 119 N HN 0.207 8.632 8.380 0.075 0.000 0.476 120 L N 3.778 125.013 121.223 0.019 0.000 2.265 120 L HA 0.491 4.818 4.340 -0.022 0.000 0.289 120 L C -1.992 174.846 176.870 -0.054 0.000 1.033 120 L CA -3.592 51.236 54.840 -0.020 0.000 0.814 120 L CB 0.607 42.651 42.059 -0.026 0.000 1.203 120 L HN -0.051 8.094 8.230 0.033 0.105 0.423 121 P HA 0.068 4.448 4.420 -0.066 0.000 0.271 121 P C -1.367 175.822 177.300 -0.186 0.000 1.226 121 P CA -0.552 62.492 63.100 -0.093 0.000 0.765 121 P CB 0.187 31.842 31.700 -0.074 0.000 0.835 122 I N 3.845 124.291 120.570 -0.206 0.000 2.499 122 I HA 0.365 4.280 4.170 -0.617 -0.116 0.296 122 I C -0.199 175.688 176.117 -0.384 0.000 0.992 122 I CA -1.840 59.209 61.300 -0.419 0.000 1.297 122 I CB 0.616 38.413 38.000 -0.338 0.000 1.410 122 I HN -0.314 7.822 8.210 -0.123 0.000 0.507 123 E N 1.672 121.478 120.200 -0.656 0.000 2.429 123 E HA 0.338 4.633 4.350 -0.091 0.000 0.276 123 E C -2.227 174.061 176.600 -0.521 0.000 0.953 123 E CA -1.543 54.638 56.400 -0.364 0.000 0.787 123 E CB 5.051 34.608 29.700 -0.239 0.000 1.307 123 E HN -0.005 7.711 8.360 -1.072 0.000 0.458 124 Y N -1.103 119.224 120.300 0.045 0.000 2.327 124 Y HA 0.419 5.341 4.550 0.392 -0.137 0.325 124 Y C -0.907 175.163 175.900 0.284 0.000 0.999 124 Y CA -0.723 57.552 58.100 0.291 0.000 1.195 124 Y CB 1.506 40.180 38.460 0.356 0.000 1.132 124 Y HN 0.297 8.729 8.280 0.254 0.000 0.455 125 N N 4.126 123.041 118.700 0.358 0.000 2.438 125 N HA 0.277 5.117 4.740 0.168 0.000 0.282 125 N C -1.554 174.017 175.510 0.100 0.000 1.037 125 N CA -0.875 52.287 53.050 0.187 0.000 0.942 125 N CB 1.762 40.311 38.487 0.103 0.000 1.136 125 N HN -0.147 8.456 8.380 0.372 0.000 0.481 126 L N 0.000 121.257 121.223 0.057 0.000 2.949 126 L HA 0.000 4.229 4.340 -0.185 0.000 0.249 126 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 126 L CB 0.000 42.064 42.059 0.009 0.000 0.961 126 L HN 0.000 8.282 8.230 0.086 0.000 0.502