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 1hv2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQDFVTLVS KDDKEYEISR SAAMISPTLK AMIEGPFRES KGRIELKQFD DATA SEQUENCE SHILEKAVEY LNYNLKYSGV SEDDDEIPEF EIPTEMSLEL LLAADYLSI 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 M HA 0.000 4.470 4.480 -0.017 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.602 32.600 0.002 0.000 1.302 2 S N 4.882 120.572 115.700 -0.016 0.000 4.027 2 S HA -0.067 4.399 4.470 -0.006 0.000 0.188 2 S C 0.346 174.946 174.600 -0.000 0.000 1.230 2 S CA 0.355 58.548 58.200 -0.012 0.000 0.920 2 S CB -0.787 62.400 63.200 -0.023 0.000 1.577 2 S HN 0.377 8.672 8.310 -0.024 0.000 0.445 3 Q N 0.296 120.112 119.800 0.028 0.000 2.858 3 Q HA -0.455 3.944 4.340 0.098 0.000 0.191 3 Q C -0.181 175.869 176.000 0.084 0.000 2.796 3 Q CA 2.588 58.437 55.803 0.078 0.000 0.359 3 Q CB -1.047 27.747 28.738 0.094 0.000 0.330 3 Q HN 0.726 8.949 8.270 0.027 0.063 0.511 4 D N -3.695 116.664 120.400 -0.068 0.000 2.946 4 D HA -0.350 4.104 4.640 -0.310 0.000 0.202 4 D C -1.784 174.051 176.300 -0.774 0.000 1.068 4 D CA 2.066 55.854 54.000 -0.354 0.000 1.011 4 D CB 0.003 40.598 40.800 -0.342 0.000 1.105 4 D HN 0.052 8.277 8.370 -0.057 0.110 0.425 5 F N -6.859 113.106 119.950 0.024 0.000 2.641 5 F HA 0.602 5.377 4.527 0.035 -0.227 0.308 5 F C -1.314 174.507 175.800 0.036 0.000 1.105 5 F CA -1.282 56.737 58.000 0.031 0.000 0.964 5 F CB 4.425 43.442 39.000 0.029 0.000 1.294 5 F HN -0.992 7.270 8.300 0.082 0.087 0.442 6 V N -4.586 115.461 119.914 0.220 0.000 3.046 6 V HA 0.665 4.982 4.120 0.142 -0.112 0.316 6 V C -1.601 174.590 176.094 0.162 0.000 1.104 6 V CA -2.861 59.533 62.300 0.157 0.000 1.006 6 V CB 3.667 35.559 31.823 0.115 0.000 1.058 6 V HN 0.986 9.214 8.190 0.242 0.108 0.440 7 T N 0.083 114.710 114.554 0.121 0.000 2.912 7 T HA 0.598 5.211 4.350 0.123 -0.189 0.326 7 T C -0.613 174.145 174.700 0.097 0.000 1.080 7 T CA -1.810 60.353 62.100 0.105 0.000 1.000 7 T CB 1.012 69.921 68.868 0.069 0.000 1.008 7 T HN 0.653 8.822 8.240 0.106 0.134 0.473 8 L N 8.791 130.091 121.223 0.129 0.000 2.265 8 L HA 0.363 4.901 4.340 0.060 -0.163 0.288 8 L C -1.408 175.548 176.870 0.143 0.000 1.058 8 L CA -0.115 54.791 54.840 0.110 0.000 0.809 8 L CB 0.304 42.435 42.059 0.120 0.000 1.179 8 L HN 0.899 9.229 8.230 0.166 0.000 0.429 9 V N 5.811 125.767 119.914 0.070 0.000 2.555 9 V HA 0.526 4.899 4.120 0.147 -0.164 0.302 9 V C -0.893 175.232 176.094 0.051 0.000 1.038 9 V CA -2.261 60.085 62.300 0.077 0.000 0.887 9 V CB 2.601 34.435 31.823 0.019 0.000 0.991 9 V HN 1.085 9.169 8.190 0.005 0.108 0.434 10 S N 4.440 120.209 115.700 0.115 0.000 2.621 10 S HA 0.642 5.338 4.470 0.040 -0.202 0.302 10 S C 0.656 175.293 174.600 0.062 0.000 1.093 10 S CA -2.032 56.228 58.200 0.099 0.000 1.017 10 S CB 3.210 66.524 63.200 0.190 0.000 1.077 10 S HN 0.682 8.968 8.310 0.161 0.120 0.517 11 K N 2.345 122.770 120.400 0.042 0.000 2.023 11 K HA -0.540 3.862 4.320 0.011 -0.075 0.106 11 K C -0.289 176.318 176.600 0.012 0.000 1.230 11 K CA 3.033 59.339 56.287 0.032 0.000 0.499 11 K CB -0.256 32.284 32.500 0.066 0.000 0.531 11 K HN 0.478 8.759 8.250 0.052 0.000 0.988 12 D N 1.251 121.663 120.400 0.019 0.000 2.671 12 D HA -0.015 4.623 4.640 -0.003 0.000 0.228 12 D C -0.448 175.854 176.300 0.004 0.000 1.102 12 D CA -0.270 53.734 54.000 0.007 0.000 1.044 12 D CB -1.396 39.410 40.800 0.009 0.000 1.113 12 D HN 0.261 8.650 8.370 0.032 0.000 0.480 13 D N -0.157 120.242 120.400 -0.001 0.000 2.697 13 D HA -0.476 4.161 4.640 -0.005 0.000 0.238 13 D C -1.395 174.900 176.300 -0.007 0.000 1.152 13 D CA 1.649 55.645 54.000 -0.006 0.000 0.666 13 D CB -1.759 39.033 40.800 -0.014 0.000 1.037 13 D HN 0.266 8.564 8.370 -0.005 0.069 0.423 14 K N 0.152 120.561 120.400 0.015 0.000 2.231 14 K HA 0.091 4.376 4.320 -0.059 0.000 0.275 14 K C -0.899 175.693 176.600 -0.013 0.000 1.105 14 K CA -0.854 55.428 56.287 -0.008 0.000 0.931 14 K CB -0.401 32.136 32.500 0.062 0.000 1.296 14 K HN 0.221 8.391 8.250 0.039 0.103 0.446 15 E N 4.836 124.978 120.200 -0.097 0.000 2.105 15 E HA 0.052 4.424 4.350 0.037 0.000 0.285 15 E C -0.825 175.660 176.600 -0.192 0.000 1.055 15 E CA -0.370 55.992 56.400 -0.063 0.000 0.843 15 E CB 0.413 30.081 29.700 -0.053 0.000 1.067 15 E HN 0.272 8.566 8.360 -0.110 0.000 0.398 16 Y N 5.814 126.128 120.300 0.024 0.000 2.350 16 Y HA -0.058 4.511 4.550 0.031 0.000 0.340 16 Y C -1.233 174.695 175.900 0.048 0.000 1.006 16 Y CA -0.426 57.696 58.100 0.038 0.000 1.166 16 Y CB 1.268 39.760 38.460 0.053 0.000 1.168 16 Y HN 0.900 9.358 8.280 0.297 0.000 0.502 17 E N 4.961 125.227 120.200 0.110 0.000 2.081 17 E HA 0.401 4.986 4.350 0.134 -0.155 0.281 17 E C -1.147 175.589 176.600 0.227 0.000 0.986 17 E CA -0.968 55.502 56.400 0.116 0.000 0.796 17 E CB 1.210 30.885 29.700 -0.042 0.000 1.085 17 E HN 0.386 8.772 8.360 0.043 0.000 0.398 18 I N 8.690 129.422 120.570 0.270 0.000 2.339 18 I HA 0.232 4.546 4.170 0.240 0.000 0.290 18 I C -1.089 175.195 176.117 0.277 0.000 0.994 18 I CA -1.989 59.461 61.300 0.249 0.000 1.191 18 I CB 2.158 40.262 38.000 0.174 0.000 1.343 18 I HN 1.014 9.266 8.210 0.244 0.105 0.458 19 S N 8.602 124.439 115.700 0.228 0.000 2.558 19 S HA -0.145 4.167 4.470 -0.513 -0.149 0.293 19 S C 1.223 175.743 174.600 -0.132 0.000 1.292 19 S CA 1.210 59.345 58.200 -0.109 0.000 1.063 19 S CB 0.559 63.707 63.200 -0.088 0.000 0.831 19 S HN 0.594 9.058 8.310 0.255 0.000 0.499 20 R N 7.591 127.937 120.500 -0.256 0.000 2.140 20 R HA -0.442 3.855 4.340 -0.071 0.000 0.250 20 R C 1.673 177.920 176.300 -0.089 0.000 1.150 20 R CA 3.386 59.402 56.100 -0.140 0.000 0.966 20 R CB -0.358 29.837 30.300 -0.176 0.000 0.869 20 R HN 0.760 8.588 8.270 -0.515 0.133 0.445 21 S N -1.662 113.971 115.700 -0.111 0.000 2.387 21 S HA -0.302 4.133 4.470 -0.058 0.000 0.230 21 S C 1.077 175.657 174.600 -0.034 0.000 1.035 21 S CA 2.428 60.587 58.200 -0.068 0.000 1.014 21 S CB -0.358 62.796 63.200 -0.077 0.000 0.836 21 S HN 0.217 8.403 8.310 -0.175 0.018 0.466 22 A N 0.739 123.546 122.820 -0.021 0.000 1.878 22 A HA -0.108 4.211 4.320 -0.003 0.000 0.213 22 A C 1.981 179.575 177.584 0.018 0.000 1.192 22 A CA 1.918 53.958 52.037 0.004 0.000 0.619 22 A CB 0.214 19.230 19.000 0.026 0.000 0.837 22 A HN -0.283 7.708 8.150 -0.033 0.140 0.446 23 A N 0.181 123.015 122.820 0.023 0.000 1.896 23 A HA -0.417 3.940 4.320 0.062 0.000 0.220 23 A C 2.212 179.816 177.584 0.033 0.000 1.206 23 A CA 3.102 55.163 52.037 0.040 0.000 0.647 23 A CB -0.582 18.440 19.000 0.037 0.000 0.828 23 A HN 0.397 8.396 8.150 0.012 0.158 0.455 24 M N -4.241 115.367 119.600 0.013 0.000 2.346 24 M HA -0.318 4.172 4.480 0.016 0.000 0.263 24 M C 1.558 177.869 176.300 0.019 0.000 1.064 24 M CA 3.058 58.365 55.300 0.011 0.000 1.083 24 M CB -0.324 32.273 32.600 -0.003 0.000 1.399 24 M HN -0.062 8.227 8.290 -0.002 0.000 0.435 25 I N -2.463 118.120 120.570 0.022 0.000 2.361 25 I HA -0.354 3.830 4.170 0.025 0.000 0.251 25 I C 0.495 176.638 176.117 0.044 0.000 1.133 25 I CA 2.075 63.393 61.300 0.029 0.000 1.413 25 I CB -0.337 37.678 38.000 0.024 0.000 1.073 25 I HN -0.155 7.898 8.210 0.019 0.169 0.424 26 S N -0.407 115.324 115.700 0.051 0.000 2.400 26 S HA 0.250 4.754 4.470 0.057 0.000 0.295 26 S C -0.946 173.678 174.600 0.041 0.000 1.113 26 S CA -3.424 54.809 58.200 0.057 0.000 1.064 26 S CB 0.888 64.135 63.200 0.079 0.000 0.990 26 S HN -0.275 7.911 8.310 0.049 0.154 0.502 27 P HA -0.124 4.308 4.420 0.020 0.000 0.219 27 P C 1.262 178.574 177.300 0.020 0.000 1.146 27 P CA 1.899 65.011 63.100 0.019 0.000 0.808 27 P CB 0.398 32.103 31.700 0.009 0.000 0.779 28 T N 1.356 115.921 114.554 0.019 0.000 2.684 28 T HA -0.376 3.969 4.350 -0.008 0.000 0.267 28 T C 2.121 176.856 174.700 0.058 0.000 1.036 28 T CA 4.581 66.689 62.100 0.014 0.000 1.148 28 T CB -0.659 68.199 68.868 -0.015 0.000 0.863 28 T HN -0.456 7.791 8.240 0.017 0.003 0.436 29 L N 1.357 122.630 121.223 0.082 0.000 1.989 29 L HA -0.392 4.020 4.340 0.119 0.000 0.211 29 L C 1.771 178.684 176.870 0.070 0.000 1.071 29 L CA 3.564 58.460 54.840 0.093 0.000 0.749 29 L CB -1.241 40.873 42.059 0.091 0.000 0.890 29 L HN 0.245 8.523 8.230 0.079 0.000 0.431 30 K N -1.249 119.181 120.400 0.050 0.000 2.063 30 K HA -0.404 3.937 4.320 0.035 0.000 0.208 30 K C 2.184 178.808 176.600 0.040 0.000 1.048 30 K CA 2.827 59.136 56.287 0.037 0.000 0.928 30 K CB -0.192 32.322 32.500 0.024 0.000 0.713 30 K HN -0.565 7.713 8.250 0.047 0.000 0.442 31 A N -1.079 121.764 122.820 0.040 0.000 1.841 31 A HA -0.253 4.090 4.320 0.039 0.000 0.214 31 A C 2.282 179.905 177.584 0.064 0.000 1.195 31 A CA 2.760 54.822 52.037 0.042 0.000 0.611 31 A CB -0.284 18.730 19.000 0.024 0.000 0.835 31 A HN 0.222 8.287 8.150 0.035 0.106 0.443 32 M N -1.108 118.537 119.600 0.074 0.000 2.082 32 M HA -0.413 4.120 4.480 0.090 0.000 0.258 32 M C 2.512 178.881 176.300 0.114 0.000 1.069 32 M CA 3.238 58.596 55.300 0.097 0.000 1.102 32 M CB -0.331 32.344 32.600 0.125 0.000 1.336 32 M HN 0.056 8.279 8.290 0.067 0.107 0.404 33 I N -3.446 117.188 120.570 0.106 0.000 2.567 33 I HA -0.296 4.142 4.170 0.135 -0.187 0.257 33 I C 1.406 177.609 176.117 0.143 0.000 1.184 33 I CA 2.378 63.747 61.300 0.115 0.000 1.451 33 I CB -0.001 38.047 38.000 0.079 0.000 1.089 33 I HN -0.080 8.184 8.210 0.091 0.000 0.441 34 E N -2.174 118.101 120.200 0.125 0.000 2.290 34 E HA 0.013 4.404 4.350 0.069 0.000 0.197 34 E C 1.870 178.619 176.600 0.248 0.000 0.948 34 E CA 1.192 57.667 56.400 0.125 0.000 0.895 34 E CB 0.940 30.672 29.700 0.054 0.000 0.865 34 E HN -0.192 8.049 8.360 0.104 0.181 0.486 35 G N 0.899 109.811 108.800 0.187 0.000 2.583 35 G HA2 0.106 4.160 3.960 0.157 0.000 0.215 35 G HA3 0.106 4.123 3.960 0.095 0.000 0.215 35 G C -2.186 172.790 174.900 0.127 0.000 1.481 35 G CA 1.013 46.203 45.100 0.150 0.000 0.948 35 G HN 0.303 8.677 8.290 0.140 0.000 0.511 36 P HA 0.151 4.502 4.420 -0.115 0.000 0.232 36 P C -0.857 176.434 177.300 -0.015 0.000 1.738 36 P CA -0.734 62.349 63.100 -0.029 0.000 0.948 36 P CB -2.073 29.625 31.700 -0.003 0.000 1.943 37 F N -2.692 117.270 119.950 0.020 0.000 2.502 37 F HA -0.018 4.524 4.527 0.025 0.000 0.298 37 F C -0.051 175.761 175.800 0.019 0.000 1.111 37 F CA 0.451 58.464 58.000 0.021 0.000 1.445 37 F CB -0.704 38.307 39.000 0.018 0.000 1.081 37 F HN -0.206 8.041 8.300 0.042 0.078 0.558 38 R N -1.673 118.574 120.500 -0.422 0.000 2.241 38 R HA -0.217 4.071 4.340 -0.087 0.000 0.224 38 R C 0.407 176.674 176.300 -0.055 0.000 1.101 38 R CA 2.173 58.141 56.100 -0.220 0.000 0.995 38 R CB -0.734 29.381 30.300 -0.310 0.000 0.870 38 R HN 0.239 8.027 8.270 -0.743 0.036 0.463 39 E N -2.456 117.726 120.200 -0.030 0.000 2.756 39 E HA 0.137 4.486 4.350 -0.002 0.000 0.192 39 E C 1.596 178.219 176.600 0.037 0.000 1.022 39 E CA 0.694 57.093 56.400 -0.001 0.000 1.224 39 E CB 1.523 31.213 29.700 -0.018 0.000 1.252 39 E HN 0.015 8.161 8.360 -0.040 0.190 0.494 40 S N 1.763 117.498 115.700 0.059 0.000 2.815 40 S HA 0.092 4.705 4.470 0.060 -0.107 0.254 40 S C -1.044 173.615 174.600 0.099 0.000 1.197 40 S CA -0.428 57.818 58.200 0.077 0.000 1.216 40 S CB -0.491 62.763 63.200 0.090 0.000 0.871 40 S HN 0.325 8.564 8.310 0.055 0.104 0.473 41 K N 3.768 124.229 120.400 0.102 0.000 2.199 41 K HA -0.202 4.202 4.320 0.139 0.000 0.226 41 K C 0.414 177.069 176.600 0.092 0.000 1.237 41 K CA -0.071 56.286 56.287 0.116 0.000 1.170 41 K CB -1.419 31.157 32.500 0.126 0.000 1.418 41 K HN -0.442 7.766 8.250 0.087 0.094 0.255 42 G N 4.673 113.527 108.800 0.091 0.000 2.295 42 G HA2 -0.395 3.619 3.960 0.090 0.000 0.287 42 G HA3 -0.395 3.786 3.960 0.090 -0.167 0.287 42 G C -1.950 173.002 174.900 0.086 0.000 1.055 42 G CA 0.438 45.592 45.100 0.089 0.000 0.922 42 G HN 0.436 8.733 8.290 0.098 0.052 0.503 43 R N -0.511 120.035 120.500 0.077 0.000 2.533 43 R HA 0.782 5.356 4.340 0.058 -0.199 0.288 43 R C -2.460 173.868 176.300 0.046 0.000 1.039 43 R CA -1.025 55.109 56.100 0.057 0.000 0.909 43 R CB 3.153 33.479 30.300 0.042 0.000 1.195 43 R HN -0.785 7.436 8.270 0.082 0.099 0.438 44 I N 5.680 126.264 120.570 0.023 0.000 2.563 44 I HA 0.343 4.494 4.170 -0.031 0.000 0.276 44 I C -1.878 174.169 176.117 -0.117 0.000 1.074 44 I CA -2.113 59.165 61.300 -0.037 0.000 1.124 44 I CB 1.330 39.334 38.000 0.006 0.000 1.225 44 I HN 0.970 9.096 8.210 0.031 0.103 0.482 45 E N 6.739 126.858 120.200 -0.135 0.000 1.893 45 E HA 0.168 4.580 4.350 -0.111 -0.128 0.269 45 E C -0.013 176.427 176.600 -0.267 0.000 1.129 45 E CA -1.052 55.260 56.400 -0.146 0.000 0.904 45 E CB -1.003 28.643 29.700 -0.090 0.000 1.077 45 E HN 0.485 8.781 8.360 -0.106 0.000 0.407 46 L N 6.411 127.432 121.223 -0.337 0.000 2.727 46 L HA 0.201 4.139 4.340 -0.671 0.000 0.237 46 L C -0.499 176.126 176.870 -0.408 0.000 1.370 46 L CA -1.201 53.306 54.840 -0.554 0.000 1.248 46 L CB -1.999 39.681 42.059 -0.631 0.000 1.556 46 L HN 0.738 8.828 8.230 -0.233 0.000 0.420 47 K N -1.695 118.542 120.400 -0.272 0.000 2.686 47 K HA -0.145 4.303 4.320 -0.099 -0.187 0.244 47 K C -0.390 176.127 176.600 -0.139 0.000 1.262 47 K CA 0.675 56.873 56.287 -0.150 0.000 1.199 47 K CB -1.936 30.503 32.500 -0.103 0.000 1.428 47 K HN -0.041 7.962 8.250 -0.267 0.087 0.247 48 Q N -3.737 115.979 119.800 -0.141 0.000 1.885 48 Q HA 0.013 4.350 4.340 -0.005 0.000 0.159 48 Q C -0.370 175.695 176.000 0.109 0.000 0.688 48 Q CA -0.225 55.543 55.803 -0.058 0.000 0.776 48 Q CB 0.773 29.437 28.738 -0.123 0.000 1.171 48 Q HN 0.246 8.357 8.270 -0.155 0.066 0.355 49 F N 1.431 121.367 119.950 -0.023 0.000 2.471 49 F HA 0.000 4.607 4.527 -0.025 -0.095 0.353 49 F C -0.409 175.383 175.800 -0.015 0.000 1.113 49 F CA -1.753 56.228 58.000 -0.030 0.000 1.262 49 F CB 0.192 39.160 39.000 -0.054 0.000 1.146 49 F HN -0.236 7.789 8.300 -0.287 0.103 0.578 50 D N 1.753 122.258 120.400 0.175 0.000 2.255 50 D HA 0.125 4.854 4.640 0.148 0.000 0.249 50 D C 0.910 177.268 176.300 0.096 0.000 1.078 50 D CA -0.618 53.462 54.000 0.134 0.000 0.896 50 D CB 2.635 43.533 40.800 0.164 0.000 1.194 50 D HN 0.401 9.259 8.370 0.139 -0.405 0.429 51 S N 6.615 122.420 115.700 0.175 0.000 2.372 51 S HA -0.411 4.217 4.470 0.263 0.000 0.227 51 S C 2.107 176.780 174.600 0.122 0.000 1.044 51 S CA 3.780 62.125 58.200 0.242 0.000 1.050 51 S CB -0.307 63.100 63.200 0.346 0.000 0.901 51 S HN 0.595 9.019 8.310 0.189 0.000 0.447 52 H N -0.148 118.959 119.070 0.062 0.000 2.421 52 H HA -0.184 4.392 4.556 0.032 0.000 0.298 52 H C 1.973 177.279 175.328 -0.037 0.000 1.087 52 H CA 2.890 58.949 56.048 0.018 0.000 1.330 52 H CB -0.375 29.401 29.762 0.024 0.000 1.388 52 H HN 0.013 8.837 8.280 0.361 -0.327 0.526 53 I N 0.726 120.948 120.570 -0.581 0.000 2.162 53 I HA -0.320 3.580 4.170 -0.451 0.000 0.238 53 I C 1.789 177.759 176.117 -0.244 0.000 1.076 53 I CA 1.301 62.332 61.300 -0.449 0.000 1.353 53 I CB -1.176 36.575 38.000 -0.415 0.000 1.063 53 I HN -0.294 7.500 8.210 -0.468 0.135 0.408 54 L N 0.381 121.482 121.223 -0.203 0.000 2.043 54 L HA -0.470 3.805 4.340 -0.108 0.000 0.212 54 L C 1.636 178.265 176.870 -0.402 0.000 1.075 54 L CA 3.627 58.338 54.840 -0.216 0.000 0.752 54 L CB -0.515 41.451 42.059 -0.155 0.000 0.891 54 L HN 0.199 8.334 8.230 -0.157 0.000 0.432 55 E N -1.471 118.358 120.200 -0.617 0.000 2.065 55 E HA -0.559 3.227 4.350 -0.941 0.000 0.201 55 E C 2.010 178.500 176.600 -0.184 0.000 1.016 55 E CA 3.791 59.852 56.400 -0.566 0.000 0.818 55 E CB -0.245 29.288 29.700 -0.278 0.000 0.749 55 E HN 0.434 8.358 8.360 -0.540 0.112 0.453 56 K N -0.978 119.361 120.400 -0.101 0.000 2.025 56 K HA -0.263 4.091 4.320 0.056 0.000 0.207 56 K C 2.080 178.767 176.600 0.146 0.000 1.049 56 K CA 2.649 58.953 56.287 0.028 0.000 0.933 56 K CB -0.381 32.107 32.500 -0.020 0.000 0.714 56 K HN -0.534 7.529 8.250 -0.148 0.097 0.438 57 A N -1.203 121.645 122.820 0.045 0.000 1.883 57 A HA -0.207 4.189 4.320 0.127 0.000 0.217 57 A C 2.520 180.174 177.584 0.116 0.000 1.186 57 A CA 3.234 55.320 52.037 0.081 0.000 0.624 57 A CB -0.798 18.214 19.000 0.019 0.000 0.822 57 A HN -0.099 8.024 8.150 -0.046 0.000 0.444 58 V N -4.207 115.732 119.914 0.041 0.000 2.453 58 V HA -0.307 3.868 4.120 0.091 0.000 0.247 58 V C 1.670 177.819 176.094 0.093 0.000 1.048 58 V CA 3.088 65.425 62.300 0.062 0.000 1.049 58 V CB -1.144 30.697 31.823 0.030 0.000 0.672 58 V HN 0.255 8.415 8.190 -0.050 0.000 0.457 59 E N 1.613 121.883 120.200 0.116 0.000 2.118 59 E HA -0.394 4.045 4.350 0.150 0.000 0.195 59 E C 1.681 178.401 176.600 0.200 0.000 0.992 59 E CA 2.673 59.181 56.400 0.180 0.000 0.804 59 E CB -0.715 29.100 29.700 0.192 0.000 0.741 59 E HN 0.111 8.340 8.360 0.073 0.175 0.458 60 Y N -0.407 119.970 120.300 0.128 0.000 2.151 60 Y HA -0.382 3.768 4.550 -0.667 0.000 0.284 60 Y C 1.617 177.472 175.900 -0.075 0.000 1.166 60 Y CA 3.730 61.660 58.100 -0.283 0.000 1.163 60 Y CB -0.093 38.064 38.460 -0.504 0.000 0.974 60 Y HN 0.210 8.693 8.280 0.339 0.000 0.511 61 L N -1.364 119.741 121.223 -0.196 0.000 2.017 61 L HA -0.435 3.758 4.340 -0.244 0.000 0.208 61 L C 1.569 178.365 176.870 -0.124 0.000 1.073 61 L CA 3.349 58.101 54.840 -0.147 0.000 0.745 61 L CB -0.404 41.673 42.059 0.031 0.000 0.894 61 L HN -0.317 7.803 8.230 0.024 0.125 0.432 62 N N -0.664 118.023 118.700 -0.022 0.000 2.043 62 N HA -0.459 4.297 4.740 0.027 0.000 0.193 62 N C 1.644 177.173 175.510 0.033 0.000 1.037 62 N CA 3.407 56.476 53.050 0.033 0.000 0.851 62 N CB -0.185 38.360 38.487 0.095 0.000 1.027 62 N HN -0.169 8.221 8.380 0.016 0.000 0.422 63 Y N 0.155 120.374 120.300 -0.136 0.000 2.114 63 Y HA -0.570 3.974 4.550 -0.010 0.000 0.282 63 Y C 1.798 177.568 175.900 -0.217 0.000 1.165 63 Y CA 4.576 62.594 58.100 -0.136 0.000 1.148 63 Y CB 0.117 38.499 38.460 -0.131 0.000 0.972 63 Y HN 0.525 8.763 8.280 0.115 0.112 0.504 64 N N -1.322 117.216 118.700 -0.270 0.000 2.084 64 N HA -0.416 4.165 4.740 -0.265 0.000 0.190 64 N C 2.007 177.468 175.510 -0.082 0.000 1.030 64 N CA 3.572 56.464 53.050 -0.265 0.000 0.849 64 N CB 0.075 38.341 38.487 -0.368 0.000 1.012 64 N HN 0.147 8.078 8.380 -0.448 0.181 0.423 65 L N 0.748 121.930 121.223 -0.068 0.000 1.989 65 L HA -0.361 3.971 4.340 -0.014 0.000 0.211 65 L C 1.387 178.245 176.870 -0.021 0.000 1.071 65 L CA 3.514 58.339 54.840 -0.025 0.000 0.749 65 L CB -0.392 41.657 42.059 -0.016 0.000 0.890 65 L HN 0.186 8.285 8.230 -0.093 0.076 0.431 66 K N -1.459 118.921 120.400 -0.033 0.000 2.020 66 K HA -0.430 3.868 4.320 -0.036 0.000 0.212 66 K C 2.374 178.934 176.600 -0.067 0.000 1.050 66 K CA 2.869 59.127 56.287 -0.047 0.000 0.929 66 K CB -0.861 31.611 32.500 -0.048 0.000 0.714 66 K HN 0.296 8.528 8.250 -0.030 0.000 0.443 67 Y N 0.977 121.123 120.300 -0.257 0.000 2.151 67 Y HA -0.445 3.957 4.550 -0.247 0.000 0.284 67 Y C 2.160 177.976 175.900 -0.139 0.000 1.166 67 Y CA 3.742 61.694 58.100 -0.247 0.000 1.163 67 Y CB -0.151 38.113 38.460 -0.326 0.000 0.974 67 Y HN 0.554 8.674 8.280 -0.086 0.109 0.511 68 S N 0.196 115.938 115.700 0.069 0.000 2.355 68 S HA -0.431 4.052 4.470 0.021 0.000 0.222 68 S C 2.260 176.821 174.600 -0.064 0.000 1.031 68 S CA 4.577 62.786 58.200 0.016 0.000 0.993 68 S CB -0.554 62.673 63.200 0.046 0.000 0.859 68 S HN 0.060 8.332 8.310 0.101 0.099 0.453 69 G N 1.233 110.000 108.800 -0.056 0.000 2.446 69 G HA2 -0.239 3.692 3.960 -0.049 0.000 0.217 69 G HA3 -0.239 3.691 3.960 -0.050 0.000 0.217 69 G C 1.102 175.947 174.900 -0.091 0.000 1.168 69 G CA 1.886 46.949 45.100 -0.061 0.000 0.771 69 G HN -0.027 8.240 8.290 -0.039 0.000 0.551 70 V N 0.982 120.817 119.914 -0.131 0.000 2.287 70 V HA -0.563 3.484 4.120 -0.122 0.000 0.248 70 V C 1.043 177.019 176.094 -0.196 0.000 1.053 70 V CA 3.541 65.740 62.300 -0.168 0.000 1.027 70 V CB 0.246 31.937 31.823 -0.220 0.000 0.646 70 V HN 0.201 8.206 8.190 -0.130 0.108 0.447 71 S N -4.187 111.358 115.700 -0.258 0.000 1.552 71 S HA -0.389 3.972 4.470 -0.231 -0.030 0.237 71 S C 0.753 175.189 174.600 -0.273 0.000 0.756 71 S CA 3.168 61.230 58.200 -0.229 0.000 1.349 71 S CB -1.530 61.595 63.200 -0.125 0.000 1.675 71 S HN 0.479 8.425 8.310 -0.304 0.182 0.517 72 E N 2.484 122.553 120.200 -0.219 0.000 2.773 72 E HA 0.115 4.379 4.350 -0.143 0.000 0.302 72 E C 0.064 176.530 176.600 -0.224 0.000 1.574 72 E CA -1.183 55.112 56.400 -0.174 0.000 1.775 72 E CB -1.941 27.692 29.700 -0.111 0.000 1.413 72 E HN -0.226 7.940 8.360 -0.185 0.083 0.471 73 D N -0.272 119.894 120.400 -0.389 0.000 4.241 73 D HA -0.421 3.711 4.640 -0.845 0.000 0.223 73 D C -1.199 174.892 176.300 -0.349 0.000 1.238 73 D CA 3.412 57.156 54.000 -0.427 0.000 2.331 73 D CB -0.144 40.602 40.800 -0.091 0.000 1.209 73 D HN 0.463 8.451 8.370 -0.464 0.104 0.407 74 D N 0.231 120.533 120.400 -0.163 0.000 2.736 74 D HA 0.155 4.747 4.640 -0.080 0.000 0.243 74 D C -1.859 174.400 176.300 -0.067 0.000 1.304 74 D CA -0.151 53.805 54.000 -0.075 0.000 0.934 74 D CB 1.639 42.445 40.800 0.011 0.000 1.382 74 D HN -0.190 8.034 8.370 -0.140 0.062 0.571 75 D N 6.031 126.390 120.400 -0.069 0.000 2.400 75 D HA 0.058 4.678 4.640 -0.032 0.000 0.272 75 D C -0.550 175.736 176.300 -0.022 0.000 1.220 75 D CA -0.721 53.252 54.000 -0.045 0.000 0.897 75 D CB -0.015 40.749 40.800 -0.059 0.000 1.134 75 D HN 0.083 8.403 8.370 -0.083 0.000 0.507 76 E N -1.765 118.435 120.200 0.000 0.000 2.476 76 E HA -0.360 4.009 4.350 0.032 0.000 0.251 76 E C -0.433 176.189 176.600 0.037 0.000 1.130 76 E CA 0.801 57.214 56.400 0.022 0.000 0.736 76 E CB -2.151 27.561 29.700 0.019 0.000 1.298 76 E HN 0.231 8.626 8.360 0.002 -0.034 0.400 77 I N 0.526 121.116 120.570 0.034 0.000 2.337 77 I HA 0.157 4.357 4.170 0.049 0.000 0.291 77 I C -1.494 174.725 176.117 0.169 0.000 1.046 77 I CA -3.866 57.467 61.300 0.054 0.000 1.324 77 I CB -0.713 37.264 38.000 -0.038 0.000 1.409 77 I HN 0.190 8.846 8.210 0.025 -0.430 0.494 78 P HA 0.146 4.662 4.420 0.160 0.000 0.277 78 P C -0.901 176.590 177.300 0.319 0.000 1.271 78 P CA -0.931 62.311 63.100 0.236 0.000 0.795 78 P CB 0.729 32.539 31.700 0.183 0.000 1.101 79 E N -0.875 119.440 120.200 0.191 0.000 2.299 79 E HA -0.031 4.462 4.350 0.240 0.000 0.272 79 E C 0.165 176.824 176.600 0.098 0.000 1.043 79 E CA -0.130 56.372 56.400 0.170 0.000 0.895 79 E CB -0.340 29.414 29.700 0.091 0.000 1.011 79 E HN 0.330 8.767 8.360 0.128 0.000 0.432 80 F N 6.930 126.860 119.950 -0.033 0.000 2.685 80 F HA -0.093 4.265 4.527 -0.282 0.000 0.349 80 F C -0.387 175.347 175.800 -0.110 0.000 1.294 80 F CA -0.383 57.481 58.000 -0.226 0.000 1.201 80 F CB -0.250 38.466 39.000 -0.472 0.000 1.615 80 F HN 0.261 8.750 8.300 0.314 0.000 0.674 81 E N 5.188 125.214 120.200 -0.290 0.000 2.413 81 E HA -0.123 4.173 4.350 -0.090 0.000 0.263 81 E C -0.763 175.668 176.600 -0.281 0.000 1.015 81 E CA 0.676 56.954 56.400 -0.202 0.000 0.916 81 E CB 0.934 30.539 29.700 -0.159 0.000 0.947 81 E HN -0.140 8.000 8.360 -0.289 0.047 0.440 82 I N 3.152 123.648 120.570 -0.124 0.000 2.521 82 I HA 0.257 4.342 4.170 -0.141 0.000 0.277 82 I C -2.663 173.420 176.117 -0.057 0.000 1.054 82 I CA -3.087 58.159 61.300 -0.090 0.000 1.117 82 I CB 0.655 38.652 38.000 -0.006 0.000 1.217 82 I HN 0.059 8.227 8.210 -0.071 0.000 0.469 83 P HA 0.012 4.413 4.420 -0.032 0.000 0.265 83 P C 0.143 177.430 177.300 -0.023 0.000 1.187 83 P CA -0.416 62.665 63.100 -0.032 0.000 0.766 83 P CB 0.546 32.232 31.700 -0.022 0.000 0.820 84 T N 1.485 116.028 114.554 -0.017 0.000 2.653 84 T HA -0.446 3.892 4.350 -0.021 0.000 0.268 84 T C 1.999 176.691 174.700 -0.013 0.000 1.035 84 T CA 3.790 65.880 62.100 -0.016 0.000 1.154 84 T CB -0.124 68.736 68.868 -0.013 0.000 0.862 84 T HN 0.135 8.365 8.240 -0.016 0.000 0.441 85 E N -0.030 120.170 120.200 0.000 0.000 2.147 85 E HA -0.354 4.002 4.350 0.011 0.000 0.199 85 E C 2.093 178.700 176.600 0.013 0.000 1.005 85 E CA 2.915 59.325 56.400 0.018 0.000 0.810 85 E CB -0.388 29.337 29.700 0.042 0.000 0.736 85 E HN 0.232 8.593 8.360 0.000 0.000 0.460 86 M N -1.550 118.049 119.600 -0.002 0.000 2.064 86 M HA -0.375 4.061 4.480 -0.074 0.000 0.260 86 M C 2.208 178.461 176.300 -0.079 0.000 1.073 86 M CA 3.705 58.974 55.300 -0.051 0.000 1.124 86 M CB 0.101 32.667 32.600 -0.056 0.000 1.326 86 M HN -0.197 7.937 8.290 -0.002 0.154 0.410 87 S N 0.683 116.347 115.700 -0.059 0.000 2.393 87 S HA -0.423 4.006 4.470 -0.069 0.000 0.234 87 S C 2.337 176.886 174.600 -0.084 0.000 1.064 87 S CA 3.514 61.675 58.200 -0.065 0.000 1.088 87 S CB -0.702 62.471 63.200 -0.046 0.000 0.939 87 S HN -0.519 7.765 8.310 -0.043 0.000 0.448 88 L N -0.490 120.691 121.223 -0.071 0.000 2.010 88 L HA -0.387 3.913 4.340 -0.065 0.000 0.219 88 L C 1.845 178.642 176.870 -0.121 0.000 1.077 88 L CA 3.203 57.998 54.840 -0.075 0.000 0.773 88 L CB -0.559 41.471 42.059 -0.050 0.000 0.892 88 L HN -0.724 7.462 8.230 -0.054 0.012 0.436 89 E N -2.449 117.656 120.200 -0.159 0.000 2.166 89 E HA -0.062 4.112 4.350 -0.293 0.000 0.192 89 E C 2.431 178.826 176.600 -0.340 0.000 0.967 89 E CA 1.319 57.557 56.400 -0.270 0.000 0.840 89 E CB 1.069 30.619 29.700 -0.249 0.000 0.795 89 E HN -0.684 7.596 8.360 -0.134 0.000 0.470 90 L N 1.449 122.529 121.223 -0.239 0.000 2.129 90 L HA -0.413 3.796 4.340 -0.218 0.000 0.212 90 L C 1.256 178.019 176.870 -0.178 0.000 1.087 90 L CA 3.163 57.886 54.840 -0.196 0.000 0.757 90 L CB -0.109 41.875 42.059 -0.125 0.000 0.896 90 L HN 0.442 8.454 8.230 -0.193 0.102 0.434 91 L N -1.053 120.072 121.223 -0.163 0.000 2.021 91 L HA -0.391 3.882 4.340 -0.111 0.000 0.215 91 L C 1.634 178.418 176.870 -0.144 0.000 1.074 91 L CA 3.494 58.254 54.840 -0.133 0.000 0.760 91 L CB -0.599 41.393 42.059 -0.110 0.000 0.889 91 L HN 0.191 8.216 8.230 -0.156 0.111 0.433 92 L N -2.785 118.293 121.223 -0.243 0.000 2.044 92 L HA -0.338 3.956 4.340 -0.075 0.000 0.205 92 L C 2.122 178.911 176.870 -0.136 0.000 1.075 92 L CA 2.656 57.352 54.840 -0.239 0.000 0.747 92 L CB -1.960 39.797 42.059 -0.504 0.000 0.903 92 L HN -0.060 7.858 8.230 -0.320 0.120 0.435 93 A N -0.539 122.096 122.820 -0.309 0.000 1.883 93 A HA -0.445 4.066 4.320 0.318 0.000 0.217 93 A C 1.924 179.563 177.584 0.092 0.000 1.186 93 A CA 3.312 55.359 52.037 0.016 0.000 0.624 93 A CB -1.023 17.940 19.000 -0.062 0.000 0.822 93 A HN -0.277 7.555 8.150 -0.530 0.000 0.444 94 A N -1.939 120.875 122.820 -0.010 0.000 1.883 94 A HA -0.452 3.867 4.320 -0.003 0.000 0.217 94 A C 1.559 179.147 177.584 0.007 0.000 1.186 94 A CA 3.206 55.230 52.037 -0.021 0.000 0.624 94 A CB -0.754 18.189 19.000 -0.094 0.000 0.822 94 A HN 0.506 8.498 8.150 -0.079 0.111 0.444 95 D N -0.919 119.487 120.400 0.010 0.000 2.104 95 D HA -0.310 4.317 4.640 -0.021 0.000 0.194 95 D C 1.797 178.122 176.300 0.043 0.000 0.994 95 D CA 3.347 57.355 54.000 0.013 0.000 0.830 95 D CB 0.078 40.885 40.800 0.011 0.000 0.959 95 D HN -0.121 8.066 8.370 -0.014 0.175 0.452 96 Y N 0.238 120.582 120.300 0.073 0.000 2.181 96 Y HA -0.414 4.183 4.550 0.079 0.000 0.288 96 Y C 2.009 177.949 175.900 0.067 0.000 1.146 96 Y CA 3.556 61.714 58.100 0.096 0.000 1.164 96 Y CB 0.150 38.716 38.460 0.177 0.000 0.982 96 Y HN -0.046 8.406 8.280 0.286 0.000 0.515 97 L N -2.295 119.082 121.223 0.256 0.000 2.042 97 L HA -0.306 4.176 4.340 0.236 0.000 0.210 97 L C -0.131 176.787 176.870 0.080 0.000 1.076 97 L CA 1.696 56.643 54.840 0.178 0.000 0.749 97 L CB 0.650 42.795 42.059 0.143 0.000 0.893 97 L HN 0.290 8.568 8.230 0.261 0.108 0.432 98 S N -3.337 112.380 115.700 0.029 0.000 3.292 98 S HA -0.497 3.957 4.470 -0.027 0.000 0.360 98 S C -0.030 174.573 174.600 0.004 0.000 0.930 98 S CA 0.940 59.133 58.200 -0.012 0.000 1.317 98 S CB -2.411 60.761 63.200 -0.048 0.000 0.920 98 S HN 0.077 8.299 8.310 0.034 0.108 0.540 99 I N 0.000 120.581 120.570 0.019 0.000 2.984 99 I HA 0.000 4.201 4.170 0.052 0.000 0.288 99 I CA 0.000 61.323 61.300 0.038 0.000 1.566 99 I CB 0.000 38.051 38.000 0.086 0.000 1.214 99 I HN 0.000 8.216 8.210 0.009 0.000 0.494