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 1wgy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEEI FCHVYITEHS YVSVKAKVSS IAQEILKVVA EKIQYAEEDL DATA SEQUENCE ALVAITFSGE KHELQPNDLV ISKSLEASGR IYVYRKDLAD TLNPFAENSG DATA SEQUENCE 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 0.244 1 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N -0.198 115.497 115.700 -0.008 0.000 3.423 2 S HA -0.105 4.358 4.470 -0.011 0.000 0.847 2 S C -1.806 172.787 174.600 -0.012 0.000 1.172 2 S CA 0.457 58.651 58.200 -0.010 0.000 0.998 2 S CB 0.570 63.765 63.200 -0.008 0.000 0.656 2 S HN -0.070 8.235 8.310 -0.008 0.000 0.293 3 S N 0.651 116.342 115.700 -0.015 0.000 2.392 3 S HA 0.141 4.602 4.470 -0.014 0.000 0.246 3 S C -0.738 173.850 174.600 -0.020 0.000 0.999 3 S CA 0.754 58.944 58.200 -0.017 0.000 1.059 3 S CB 1.024 64.212 63.200 -0.021 0.000 1.194 3 S HN 0.074 8.375 8.310 -0.015 0.000 0.421 4 G N 2.990 111.780 108.800 -0.016 0.000 2.398 4 G HA2 0.068 4.018 3.960 -0.016 0.000 0.246 4 G HA3 0.068 4.021 3.960 -0.012 0.000 0.246 4 G C -0.296 174.592 174.900 -0.020 0.000 1.289 4 G CA -0.262 44.828 45.100 -0.016 0.000 0.869 4 G HN -0.018 8.264 8.290 -0.013 0.000 0.543 5 S N -0.171 115.516 115.700 -0.023 0.000 2.465 5 S HA -0.072 4.377 4.470 -0.035 0.000 0.279 5 S C -0.577 174.013 174.600 -0.017 0.000 1.201 5 S CA -0.080 58.103 58.200 -0.028 0.000 1.053 5 S CB -0.129 63.049 63.200 -0.036 0.000 0.953 5 S HN -0.189 8.109 8.310 -0.020 0.000 0.488 6 S N 4.359 120.049 115.700 -0.016 0.000 2.605 6 S HA 0.027 4.495 4.470 -0.004 0.000 0.279 6 S C -0.941 173.655 174.600 -0.007 0.000 1.166 6 S CA 0.465 58.661 58.200 -0.008 0.000 0.975 6 S CB 0.585 63.782 63.200 -0.006 0.000 1.111 6 S HN -0.014 8.283 8.310 -0.022 0.000 0.465 7 G N 7.145 115.944 108.800 -0.001 0.000 2.804 7 G HA2 -0.243 3.721 3.960 0.007 0.000 0.230 7 G HA3 -0.243 3.718 3.960 0.000 0.000 0.230 7 G C -1.128 173.770 174.900 -0.003 0.000 1.386 7 G CA 0.095 45.195 45.100 0.001 0.000 0.875 7 G HN 0.257 8.549 8.290 0.003 0.000 0.557 8 E N -2.778 117.423 120.200 0.001 0.000 2.257 8 E HA -0.456 3.897 4.350 0.005 0.000 0.224 8 E C -1.292 175.303 176.600 -0.009 0.000 1.286 8 E CA 0.683 57.083 56.400 -0.002 0.000 0.716 8 E CB -1.264 28.432 29.700 -0.007 0.000 1.159 8 E HN 0.210 8.572 8.360 0.005 0.000 0.367 9 E N -2.933 117.268 120.200 0.003 0.000 2.223 9 E HA 0.013 4.338 4.350 -0.041 0.000 0.282 9 E C -1.183 175.436 176.600 0.032 0.000 1.046 9 E CA 0.073 56.473 56.400 -0.000 0.000 0.857 9 E CB 0.159 29.874 29.700 0.026 0.000 1.055 9 E HN -0.189 8.172 8.360 0.013 0.007 0.409 10 I N 3.994 124.558 120.570 -0.011 0.000 3.352 10 I HA 0.273 4.543 4.170 0.167 0.000 0.316 10 I C -2.359 173.739 176.117 -0.032 0.000 1.214 10 I CA -0.829 60.507 61.300 0.060 0.000 0.934 10 I CB 4.077 42.098 38.000 0.036 0.000 1.310 10 I HN -0.316 7.835 8.210 -0.099 0.000 0.475 11 F N 0.920 120.828 119.950 -0.071 0.000 2.588 11 F HA 0.706 5.335 4.527 -0.086 -0.154 0.314 11 F C -1.026 174.674 175.800 -0.166 0.000 1.069 11 F CA -1.011 56.915 58.000 -0.123 0.000 0.931 11 F CB 3.953 42.849 39.000 -0.174 0.000 1.260 11 F HN -0.155 8.266 8.300 0.202 0.000 0.465 12 C N 3.436 122.746 119.300 0.016 0.000 2.298 12 C HA 0.300 4.768 4.460 0.015 0.000 0.323 12 C C -1.559 173.461 174.990 0.050 0.000 1.284 12 C CA -2.300 56.726 59.018 0.014 0.000 1.577 12 C CB 2.134 29.886 27.740 0.020 0.000 2.249 12 C HN 1.187 9.295 8.230 0.015 0.131 0.497 13 H N 9.394 128.586 119.070 0.204 0.000 2.723 13 H HA 0.067 4.848 4.556 0.374 0.000 0.294 13 H C -1.226 174.245 175.328 0.238 0.000 1.079 13 H CA 0.064 56.287 56.048 0.292 0.000 1.411 13 H CB 0.592 30.535 29.762 0.302 0.000 1.439 13 H HN 0.604 8.986 8.280 0.170 0.000 0.474 14 V N 5.347 125.503 119.914 0.403 0.000 2.349 14 V HA 0.045 4.393 4.120 0.182 -0.120 0.284 14 V C -1.582 174.707 176.094 0.324 0.000 1.014 14 V CA -0.988 61.468 62.300 0.261 0.000 0.826 14 V CB 1.630 33.549 31.823 0.159 0.000 1.009 14 V HN -0.187 8.260 8.190 0.429 0.000 0.431 15 Y N 7.822 128.029 120.300 -0.156 0.000 2.393 15 Y HA 0.088 4.818 4.550 0.055 -0.148 0.338 15 Y C 0.367 176.295 175.900 0.047 0.000 1.029 15 Y CA -0.128 57.863 58.100 -0.182 0.000 1.239 15 Y CB -0.713 37.239 38.460 -0.846 0.000 1.170 15 Y HN 0.759 8.975 8.280 0.053 0.096 0.515 16 I N 3.390 124.082 120.570 0.204 0.000 2.270 16 I HA -0.239 4.077 4.170 0.243 0.000 0.239 16 I C 0.785 177.045 176.117 0.239 0.000 1.080 16 I CA 2.573 63.997 61.300 0.206 0.000 1.383 16 I CB 0.794 38.849 38.000 0.092 0.000 1.097 16 I HN 0.305 8.455 8.210 0.122 0.133 0.420 17 T N -3.925 110.738 114.554 0.182 0.000 2.747 17 T HA 0.089 4.514 4.350 0.125 0.000 0.236 17 T C -0.098 174.706 174.700 0.173 0.000 1.046 17 T CA -1.270 60.916 62.100 0.144 0.000 1.054 17 T CB 1.816 70.737 68.868 0.089 0.000 2.287 17 T HN -0.911 7.404 8.240 0.126 0.000 0.523 18 E N -0.862 119.356 120.200 0.030 0.000 2.140 18 E HA -0.028 4.333 4.350 0.018 0.000 0.191 18 E C 0.041 176.382 176.600 -0.431 0.000 0.973 18 E CA 1.684 57.989 56.400 -0.158 0.000 0.829 18 E CB 1.064 30.602 29.700 -0.269 0.000 0.781 18 E HN 0.293 8.670 8.360 0.028 0.000 0.466 19 H N -3.344 115.739 119.070 0.021 0.000 2.651 19 H HA 0.294 4.781 4.556 -0.115 0.000 0.241 19 H C -1.441 173.836 175.328 -0.085 0.000 1.225 19 H CA -0.738 55.273 56.048 -0.061 0.000 0.942 19 H CB 0.483 30.224 29.762 -0.034 0.000 1.996 19 H HN -0.579 7.721 8.280 0.034 0.000 0.600 20 S N -0.028 115.650 115.700 -0.037 0.000 2.549 20 S HA 0.210 4.731 4.470 0.085 0.000 0.280 20 S C -1.716 172.885 174.600 0.003 0.000 1.109 20 S CA -0.495 57.721 58.200 0.026 0.000 0.905 20 S CB 3.021 66.252 63.200 0.052 0.000 1.081 20 S HN -0.145 8.119 8.310 -0.078 0.000 0.477 21 Y N -0.033 120.146 120.300 -0.201 0.000 2.853 21 Y HA 0.782 5.496 4.550 -0.087 -0.216 0.326 21 Y C -2.442 173.441 175.900 -0.028 0.000 1.384 21 Y CA -1.398 56.610 58.100 -0.153 0.000 1.077 21 Y CB 2.395 40.654 38.460 -0.335 0.000 1.395 21 Y HN 0.006 8.465 8.280 0.298 0.000 0.451 22 V N 1.396 121.083 119.914 -0.378 0.000 2.612 22 V HA 0.419 4.141 4.120 -0.663 0.000 0.301 22 V C -1.603 174.330 176.094 -0.268 0.000 1.059 22 V CA -1.878 60.164 62.300 -0.431 0.000 0.886 22 V CB 4.224 35.957 31.823 -0.150 0.000 1.007 22 V HN 0.304 8.401 8.190 -0.005 0.090 0.426 23 S N 8.786 124.295 115.700 -0.317 0.000 2.455 23 S HA 0.020 4.576 4.470 0.143 0.000 0.278 23 S C -0.539 174.175 174.600 0.189 0.000 1.216 23 S CA -0.014 58.212 58.200 0.044 0.000 1.055 23 S CB 0.156 63.371 63.200 0.025 0.000 0.939 23 S HN 0.152 8.176 8.310 -0.477 0.000 0.494 24 V N 6.643 126.687 119.914 0.217 0.000 2.495 24 V HA 0.114 4.247 4.120 0.021 0.000 0.298 24 V C -1.426 174.518 176.094 -0.250 0.000 1.031 24 V CA -1.636 60.684 62.300 0.032 0.000 0.871 24 V CB 2.827 34.649 31.823 -0.001 0.000 0.988 24 V HN 0.169 8.491 8.190 0.220 0.000 0.432 25 K N 8.300 128.349 120.400 -0.585 0.000 2.257 25 K HA 0.191 3.705 4.320 -1.601 -0.154 0.270 25 K C -1.512 174.802 176.600 -0.476 0.000 1.098 25 K CA -0.909 54.731 56.287 -1.079 0.000 0.943 25 K CB -0.224 31.532 32.500 -1.239 0.000 1.316 25 K HN 0.399 8.442 8.250 -0.344 0.000 0.447 26 A N 5.387 127.995 122.820 -0.352 0.000 2.389 26 A HA 0.242 4.460 4.320 -0.170 0.000 0.293 26 A C -1.652 175.845 177.584 -0.146 0.000 1.186 26 A CA -1.247 50.679 52.037 -0.186 0.000 0.828 26 A CB 3.180 22.112 19.000 -0.114 0.000 1.369 26 A HN -0.094 7.833 8.150 -0.372 0.000 0.446 27 K N -2.096 118.251 120.400 -0.089 0.000 2.136 27 K HA 0.078 4.359 4.320 -0.066 0.000 0.237 27 K C 2.044 178.619 176.600 -0.041 0.000 1.048 27 K CA -1.266 54.985 56.287 -0.060 0.000 0.880 27 K CB 0.045 32.520 32.500 -0.042 0.000 1.105 27 K HN -0.321 7.884 8.250 -0.075 0.000 0.507 28 V N -0.425 119.475 119.914 -0.024 0.000 3.306 28 V HA -0.143 3.973 4.120 -0.007 0.000 0.264 28 V C -0.819 175.272 176.094 -0.005 0.000 1.149 28 V CA 1.122 63.416 62.300 -0.009 0.000 1.143 28 V CB -0.067 31.755 31.823 -0.002 0.000 0.767 28 V HN 0.525 8.701 8.190 -0.022 0.000 0.476 29 S N -4.411 111.283 115.700 -0.010 0.000 2.902 29 S HA 0.036 4.505 4.470 -0.001 0.000 0.250 29 S C -0.997 173.598 174.600 -0.008 0.000 1.046 29 S CA -1.974 56.222 58.200 -0.005 0.000 1.069 29 S CB -0.398 62.800 63.200 -0.004 0.000 0.967 29 S HN -0.296 7.957 8.310 -0.016 0.048 0.530 30 S N 2.621 118.312 115.700 -0.014 0.000 2.545 30 S HA 0.142 4.603 4.470 -0.015 0.000 0.275 30 S C -0.381 174.215 174.600 -0.006 0.000 1.299 30 S CA 0.472 58.662 58.200 -0.016 0.000 1.048 30 S CB 1.194 64.376 63.200 -0.030 0.000 0.938 30 S HN -0.877 7.423 8.310 -0.017 0.000 0.496 31 I N -0.909 119.660 120.570 -0.003 0.000 3.060 31 I HA -0.214 4.047 4.170 0.007 -0.087 0.285 31 I C -0.227 175.896 176.117 0.009 0.000 1.190 31 I CA 0.230 61.533 61.300 0.005 0.000 1.363 31 I CB 0.606 38.610 38.000 0.005 0.000 1.396 31 I HN 0.124 8.331 8.210 -0.005 0.000 0.607 32 A N 0.497 123.328 122.820 0.017 0.000 1.902 32 A HA -0.324 4.013 4.320 0.028 0.000 0.217 32 A C 2.424 180.023 177.584 0.026 0.000 1.181 32 A CA 3.196 55.249 52.037 0.027 0.000 0.623 32 A CB -0.241 18.780 19.000 0.035 0.000 0.818 32 A HN 0.768 8.827 8.150 0.018 0.101 0.443 33 Q N -0.802 119.011 119.800 0.022 0.000 2.133 33 Q HA -0.444 3.914 4.340 0.030 0.000 0.208 33 Q C 1.978 177.988 176.000 0.016 0.000 0.991 33 Q CA 3.859 59.675 55.803 0.022 0.000 0.867 33 Q CB -0.545 28.203 28.738 0.018 0.000 0.911 33 Q HN 0.039 8.219 8.270 0.019 0.102 0.417 34 E N -2.612 117.591 120.200 0.007 0.000 2.267 34 E HA -0.242 4.106 4.350 -0.004 0.000 0.197 34 E C 1.326 177.922 176.600 -0.006 0.000 0.998 34 E CA 2.590 58.987 56.400 -0.005 0.000 0.830 34 E CB -0.409 29.282 29.700 -0.015 0.000 0.751 34 E HN -0.468 7.803 8.360 0.006 0.092 0.491 35 I N -3.316 117.257 120.570 0.006 0.000 2.729 35 I HA -0.004 4.164 4.170 -0.004 0.000 0.256 35 I C 1.684 177.819 176.117 0.030 0.000 1.115 35 I CA -0.432 60.876 61.300 0.013 0.000 1.446 35 I CB 0.013 38.027 38.000 0.023 0.000 1.176 35 I HN 0.229 8.240 8.210 0.014 0.207 0.446 36 L N 1.901 123.148 121.223 0.041 0.000 2.042 36 L HA -0.444 3.936 4.340 0.067 0.000 0.210 36 L C 1.506 178.406 176.870 0.050 0.000 1.076 36 L CA 4.484 59.357 54.840 0.055 0.000 0.749 36 L CB -0.367 41.728 42.059 0.059 0.000 0.893 36 L HN 0.501 8.588 8.230 0.038 0.167 0.432 37 K N -2.085 118.337 120.400 0.036 0.000 2.209 37 K HA -0.303 4.136 4.320 0.042 -0.094 0.204 37 K C 2.256 178.872 176.600 0.026 0.000 1.048 37 K CA 2.944 59.250 56.287 0.032 0.000 0.940 37 K CB -0.703 31.809 32.500 0.020 0.000 0.729 37 K HN 0.581 8.734 8.250 0.029 0.115 0.451 38 V N 0.145 120.070 119.914 0.018 0.000 2.300 38 V HA -0.325 3.798 4.120 0.006 0.000 0.241 38 V C 1.634 177.739 176.094 0.019 0.000 1.034 38 V CA 3.722 66.027 62.300 0.009 0.000 1.021 38 V CB 0.168 31.985 31.823 -0.008 0.000 0.662 38 V HN -0.481 7.563 8.190 0.017 0.156 0.458 39 V N 1.002 120.933 119.914 0.028 0.000 2.252 39 V HA -0.583 3.547 4.120 0.016 0.000 0.249 39 V C 1.830 177.953 176.094 0.048 0.000 1.056 39 V CA 3.462 65.782 62.300 0.034 0.000 1.022 39 V CB -1.586 30.269 31.823 0.053 0.000 0.641 39 V HN 0.657 8.745 8.190 0.030 0.120 0.445 40 A N -2.120 120.741 122.820 0.070 0.000 1.929 40 A HA -0.452 3.950 4.320 0.136 0.000 0.221 40 A C 2.464 180.106 177.584 0.097 0.000 1.211 40 A CA 3.435 55.536 52.037 0.108 0.000 0.657 40 A CB -0.989 18.077 19.000 0.110 0.000 0.827 40 A HN 0.666 8.732 8.150 0.067 0.123 0.462 41 E N -2.700 117.534 120.200 0.056 0.000 2.072 41 E HA -0.254 4.120 4.350 0.039 0.000 0.190 41 E C 2.202 178.815 176.600 0.021 0.000 0.982 41 E CA 1.857 58.278 56.400 0.034 0.000 0.803 41 E CB -0.164 29.547 29.700 0.019 0.000 0.755 41 E HN -0.469 7.835 8.360 0.046 0.084 0.453 42 K N -2.736 117.672 120.400 0.012 0.000 2.360 42 K HA -0.201 4.111 4.320 -0.014 0.000 0.201 42 K C 1.820 178.414 176.600 -0.011 0.000 1.046 42 K CA 1.912 58.194 56.287 -0.008 0.000 0.940 42 K CB 0.054 32.541 32.500 -0.022 0.000 0.748 42 K HN 0.093 8.165 8.250 0.016 0.188 0.465 43 I N -8.727 111.853 120.570 0.017 0.000 4.187 43 I HA 0.151 4.307 4.170 -0.023 0.000 0.326 43 I C -1.020 175.139 176.117 0.070 0.000 1.302 43 I CA -0.509 60.801 61.300 0.018 0.000 1.196 43 I CB 1.720 39.717 38.000 -0.004 0.000 1.095 43 I HN -0.117 7.941 8.210 0.041 0.177 0.411 44 Q N -4.009 115.832 119.800 0.068 0.000 2.441 44 Q HA -0.414 3.936 4.340 0.016 0.000 0.300 44 Q C -1.972 174.044 176.000 0.026 0.000 1.419 44 Q CA 1.193 57.012 55.803 0.026 0.000 0.751 44 Q CB -2.942 25.779 28.738 -0.029 0.000 1.107 44 Q HN -0.026 8.041 8.270 0.060 0.239 0.385 45 Y N -0.382 119.912 120.300 -0.009 0.000 3.071 45 Y HA 0.048 4.608 4.550 0.017 0.000 0.301 45 Y C -1.574 174.345 175.900 0.032 0.000 1.657 45 Y CA -1.029 57.082 58.100 0.019 0.000 1.078 45 Y CB 3.349 41.834 38.460 0.042 0.000 1.465 45 Y HN 0.301 8.558 8.280 0.184 0.134 0.496 46 A N -0.053 122.976 122.820 0.347 0.000 2.293 46 A HA 0.414 4.814 4.320 0.132 0.000 0.312 46 A C 0.343 178.035 177.584 0.180 0.000 1.309 46 A CA -1.403 50.751 52.037 0.195 0.000 0.839 46 A CB 0.189 19.280 19.000 0.153 0.000 1.155 46 A HN 0.332 8.855 8.150 0.622 0.000 0.501 47 E N 7.021 127.296 120.200 0.126 0.000 2.114 47 E HA -0.511 3.903 4.350 0.106 0.000 0.199 47 E C 1.037 177.689 176.600 0.086 0.000 1.008 47 E CA 2.836 59.294 56.400 0.098 0.000 0.810 47 E CB -0.731 29.010 29.700 0.070 0.000 0.739 47 E HN 0.817 9.242 8.360 0.108 0.000 0.456 48 E N -3.982 116.265 120.200 0.079 0.000 2.204 48 E HA -0.266 4.116 4.350 0.052 0.000 0.195 48 E C 0.326 176.971 176.600 0.075 0.000 0.990 48 E CA 2.057 58.495 56.400 0.064 0.000 0.821 48 E CB -0.725 29.008 29.700 0.054 0.000 0.750 48 E HN 0.215 8.620 8.360 0.078 0.001 0.477 49 D N -2.469 117.996 120.400 0.108 0.000 2.339 49 D HA 0.169 4.864 4.640 0.093 0.000 0.217 49 D C -1.128 175.236 176.300 0.106 0.000 1.050 49 D CA 1.116 55.190 54.000 0.123 0.000 0.856 49 D CB 0.569 41.487 40.800 0.197 0.000 0.922 49 D HN 0.165 8.442 8.370 0.131 0.171 0.518 50 L N -2.899 118.383 121.223 0.098 0.000 2.347 50 L HA 0.839 5.399 4.340 0.061 -0.183 0.268 50 L C -1.259 175.654 176.870 0.072 0.000 1.019 50 L CA -1.740 53.148 54.840 0.080 0.000 0.806 50 L CB 3.609 45.721 42.059 0.088 0.000 1.339 50 L HN -0.421 7.641 8.230 0.103 0.230 0.463 51 A N -3.853 119.019 122.820 0.087 0.000 2.594 51 A HA 0.187 4.541 4.320 0.057 0.000 0.296 51 A C -2.703 174.942 177.584 0.102 0.000 1.061 51 A CA -0.677 51.401 52.037 0.067 0.000 0.689 51 A CB 2.974 21.989 19.000 0.025 0.000 1.280 51 A HN -0.165 8.056 8.150 0.117 0.000 0.406 52 L N 1.742 123.013 121.223 0.081 0.000 2.315 52 L HA 0.420 5.058 4.340 0.158 -0.203 0.283 52 L C -0.668 176.253 176.870 0.086 0.000 1.089 52 L CA -1.617 53.288 54.840 0.108 0.000 0.833 52 L CB -0.636 41.475 42.059 0.086 0.000 1.170 52 L HN 0.240 8.504 8.230 0.056 0.000 0.442 53 V N 5.231 125.233 119.914 0.147 0.000 2.333 53 V HA 0.396 4.675 4.120 -0.047 -0.187 0.274 53 V C -1.002 175.209 176.094 0.195 0.000 1.028 53 V CA -1.049 61.282 62.300 0.051 0.000 0.851 53 V CB 0.802 32.498 31.823 -0.212 0.000 1.000 53 V HN 1.088 9.287 8.190 0.269 0.153 0.456 54 A N 9.247 132.147 122.820 0.134 0.000 2.269 54 A HA 0.247 4.689 4.320 0.204 0.000 0.302 54 A C -1.165 176.504 177.584 0.142 0.000 1.266 54 A CA -1.133 51.000 52.037 0.160 0.000 0.894 54 A CB 0.761 19.831 19.000 0.116 0.000 1.147 54 A HN 0.885 8.998 8.150 0.090 0.091 0.537 55 I N 4.203 124.877 120.570 0.174 0.000 2.693 55 I HA 0.763 5.191 4.170 0.033 -0.238 0.303 55 I C -0.045 176.115 176.117 0.073 0.000 1.025 55 I CA -1.395 59.954 61.300 0.082 0.000 1.086 55 I CB 3.705 41.700 38.000 -0.009 0.000 1.268 55 I HN -0.305 8.074 8.210 0.281 0.000 0.440 56 T N 0.946 115.517 114.554 0.028 0.000 2.922 56 T HA 0.338 4.730 4.350 0.071 0.000 0.281 56 T C 0.451 175.205 174.700 0.091 0.000 1.005 56 T CA -2.896 59.236 62.100 0.054 0.000 0.982 56 T CB 2.270 71.146 68.868 0.014 0.000 1.158 56 T HN -0.359 7.879 8.240 -0.003 0.000 0.566 57 F N 1.148 121.087 119.950 -0.019 0.000 2.046 57 F HA -0.331 4.193 4.527 -0.004 0.000 0.297 57 F C 1.274 177.066 175.800 -0.013 0.000 1.123 57 F CA 3.008 61.001 58.000 -0.012 0.000 1.199 57 F CB 0.450 39.441 39.000 -0.014 0.000 0.972 57 F HN 0.496 8.959 8.300 0.272 0.000 0.474 58 S N -1.390 114.408 115.700 0.164 0.000 2.389 58 S HA -0.241 4.274 4.470 0.076 0.000 0.231 58 S C 0.403 174.971 174.600 -0.053 0.000 1.052 58 S CA 1.425 59.656 58.200 0.052 0.000 1.053 58 S CB 0.505 63.742 63.200 0.062 0.000 0.886 58 S HN -0.156 8.309 8.310 0.258 0.000 0.456 59 G N 0.074 108.844 108.800 -0.049 0.000 2.740 59 G HA2 -0.195 3.784 3.960 -0.086 0.000 0.267 59 G HA3 -0.195 3.713 3.960 -0.088 0.000 0.267 59 G C -2.106 172.764 174.900 -0.050 0.000 0.971 59 G CA -0.672 44.385 45.100 -0.072 0.000 1.288 59 G HN -0.408 7.795 8.290 -0.016 0.077 0.615 60 E N 1.406 121.580 120.200 -0.043 0.000 2.274 60 E HA 0.132 4.466 4.350 -0.025 0.000 0.269 60 E C -1.038 175.553 176.600 -0.014 0.000 0.891 60 E CA -1.049 55.335 56.400 -0.026 0.000 0.784 60 E CB 3.696 33.381 29.700 -0.025 0.000 1.225 60 E HN -0.138 8.197 8.360 -0.042 0.000 0.412 61 K N 3.324 123.712 120.400 -0.021 0.000 2.326 61 K HA -0.032 4.237 4.320 -0.086 0.000 0.275 61 K C -1.337 175.306 176.600 0.071 0.000 1.018 61 K CA 0.988 57.240 56.287 -0.059 0.000 0.962 61 K CB 0.649 33.052 32.500 -0.163 0.000 0.953 61 K HN 0.250 8.482 8.250 -0.029 0.000 0.475 62 H N 1.758 120.743 119.070 -0.143 0.000 3.038 62 H HA 0.155 4.648 4.556 -0.104 0.000 0.362 62 H C -2.043 173.218 175.328 -0.112 0.000 1.167 62 H CA -0.675 55.312 56.048 -0.102 0.000 1.197 62 H CB 3.556 33.287 29.762 -0.051 0.000 1.840 62 H HN -0.178 8.091 8.280 -0.018 0.000 0.540 63 E N 3.550 123.632 120.200 -0.196 0.000 2.227 63 E HA 0.607 5.067 4.350 -0.084 -0.161 0.268 63 E C -0.753 175.796 176.600 -0.086 0.000 0.907 63 E CA -0.947 55.373 56.400 -0.134 0.000 0.786 63 E CB 2.419 32.018 29.700 -0.170 0.000 1.191 63 E HN 0.207 8.321 8.360 -0.410 0.000 0.411 64 L N 1.848 123.053 121.223 -0.030 0.000 2.348 64 L HA 0.341 4.671 4.340 -0.017 0.000 0.258 64 L C -0.204 176.661 176.870 -0.009 0.000 1.208 64 L CA -1.155 53.681 54.840 -0.007 0.000 1.241 64 L CB 0.959 43.034 42.059 0.026 0.000 1.742 64 L HN 0.075 8.293 8.230 -0.019 0.000 0.544 65 Q N -0.826 118.976 119.800 0.003 0.000 2.241 65 Q HA 0.379 4.718 4.340 -0.002 0.000 0.262 65 Q C -1.200 174.807 176.000 0.012 0.000 1.014 65 Q CA -2.042 53.763 55.803 0.004 0.000 0.885 65 Q CB 1.063 29.803 28.738 0.003 0.000 1.311 65 Q HN 0.071 8.347 8.270 0.010 0.000 0.461 66 P HA -0.004 4.429 4.420 0.022 0.000 0.241 66 P C -0.983 176.326 177.300 0.015 0.000 1.191 66 P CA 1.464 64.575 63.100 0.018 0.000 0.771 66 P CB 0.216 31.927 31.700 0.018 0.000 0.929 67 N N -6.144 112.563 118.700 0.012 0.000 2.205 67 N HA -0.087 4.658 4.740 0.009 0.000 0.201 67 N C -1.034 174.482 175.510 0.011 0.000 1.128 67 N CA -0.622 52.433 53.050 0.009 0.000 0.867 67 N CB 0.026 38.518 38.487 0.007 0.000 0.996 67 N HN -0.093 8.226 8.380 0.010 0.067 0.503 68 D N 2.530 122.938 120.400 0.014 0.000 2.389 68 D HA -0.086 4.563 4.640 0.014 0.000 0.247 68 D C -0.747 175.563 176.300 0.018 0.000 1.128 68 D CA 1.195 55.205 54.000 0.017 0.000 0.884 68 D CB 1.632 42.445 40.800 0.021 0.000 1.194 68 D HN -0.597 7.598 8.370 0.015 0.183 0.441 69 L N 1.660 122.893 121.223 0.017 0.000 2.492 69 L HA -0.195 4.282 4.340 0.012 -0.130 0.280 69 L C 0.413 177.296 176.870 0.022 0.000 1.240 69 L CA 1.471 56.320 54.840 0.016 0.000 0.831 69 L CB 0.647 42.714 42.059 0.013 0.000 1.100 69 L HN 0.360 8.600 8.230 0.016 0.000 0.505 70 V N -0.249 119.678 119.914 0.021 0.000 3.013 70 V HA 0.068 4.209 4.120 0.036 0.000 0.238 70 V C 0.426 176.539 176.094 0.031 0.000 1.161 70 V CA 0.679 62.997 62.300 0.030 0.000 1.170 70 V CB 0.864 32.704 31.823 0.029 0.000 0.917 70 V HN -0.199 8.000 8.190 0.015 0.000 0.478 71 I N 0.469 121.053 120.570 0.023 0.000 2.578 71 I HA 0.188 4.379 4.170 0.034 0.000 0.284 71 I C -1.765 174.364 176.117 0.021 0.000 1.156 71 I CA -1.154 60.162 61.300 0.026 0.000 1.165 71 I CB -1.707 36.307 38.000 0.023 0.000 1.567 71 I HN -0.174 8.046 8.210 0.016 0.000 0.546 72 S N 6.668 122.381 115.700 0.021 0.000 2.655 72 S HA 0.089 4.567 4.470 0.014 0.000 0.231 72 S C -0.208 174.401 174.600 0.016 0.000 1.044 72 S CA -0.079 58.131 58.200 0.016 0.000 0.910 72 S CB 1.426 64.635 63.200 0.015 0.000 0.833 72 S HN -0.384 7.941 8.310 0.024 0.000 0.581 73 K N 0.543 120.953 120.400 0.017 0.000 5.349 73 K HA -0.237 4.091 4.320 0.013 0.000 0.360 73 K C -0.373 176.233 176.600 0.009 0.000 0.960 73 K CA 0.502 56.797 56.287 0.014 0.000 1.134 73 K CB -1.130 31.381 32.500 0.017 0.000 1.782 73 K HN 0.095 8.357 8.250 0.019 0.000 0.408 74 S N 0.009 115.713 115.700 0.007 0.000 2.341 74 S HA -0.163 4.309 4.470 0.004 0.000 0.216 74 S C -0.500 174.100 174.600 -0.001 0.000 1.034 74 S CA 1.805 60.007 58.200 0.004 0.000 0.964 74 S CB 0.489 63.692 63.200 0.004 0.000 0.882 74 S HN 0.361 8.675 8.310 0.008 0.000 0.469 75 L N -3.250 117.971 121.223 -0.003 0.000 2.491 75 L HA 0.391 4.726 4.340 -0.009 0.000 0.260 75 L C -1.850 175.012 176.870 -0.013 0.000 1.200 75 L CA 0.222 55.057 54.840 -0.009 0.000 0.882 75 L CB 1.485 43.538 42.059 -0.009 0.000 1.058 75 L HN -0.823 7.405 8.230 -0.003 0.000 0.487 76 E N 2.328 122.520 120.200 -0.013 0.000 2.454 76 E HA 0.116 4.452 4.350 -0.023 0.000 0.315 76 E C -1.461 175.127 176.600 -0.020 0.000 0.907 76 E CA -0.161 56.229 56.400 -0.017 0.000 0.797 76 E CB 3.172 32.867 29.700 -0.010 0.000 1.396 76 E HN 0.206 8.560 8.360 -0.010 0.000 0.389 77 A N 4.110 126.907 122.820 -0.038 0.000 2.496 77 A HA 0.020 4.317 4.320 -0.038 0.000 0.278 77 A C -0.234 177.324 177.584 -0.044 0.000 1.137 77 A CA 0.738 52.744 52.037 -0.052 0.000 0.805 77 A CB -0.071 18.876 19.000 -0.089 0.000 1.077 77 A HN 0.283 8.406 8.150 -0.046 0.000 0.513 78 S N 0.996 116.685 115.700 -0.019 0.000 3.522 78 S HA -0.243 4.231 4.470 0.007 0.000 0.829 78 S C -1.408 173.205 174.600 0.021 0.000 1.219 78 S CA 0.644 58.848 58.200 0.006 0.000 1.016 78 S CB 0.556 63.767 63.200 0.017 0.000 0.587 78 S HN 0.286 8.587 8.310 -0.014 0.000 0.357 79 G N -0.700 108.107 108.800 0.012 0.000 2.442 79 G HA2 0.103 4.081 3.960 0.030 0.000 0.296 79 G HA3 0.103 4.068 3.960 0.008 0.000 0.296 79 G C -2.323 172.529 174.900 -0.080 0.000 1.564 79 G CA 0.302 45.402 45.100 0.000 0.000 0.828 79 G HN -0.113 8.176 8.290 -0.001 0.000 0.571 80 R N 1.324 121.753 120.500 -0.119 0.000 2.515 80 R HA 0.455 4.571 4.340 -0.373 0.000 0.291 80 R C -2.200 173.952 176.300 -0.246 0.000 1.046 80 R CA -1.268 54.599 56.100 -0.389 0.000 0.914 80 R CB 1.433 31.219 30.300 -0.857 0.000 1.191 80 R HN -0.311 7.949 8.270 -0.017 0.000 0.435 81 I N 2.936 123.373 120.570 -0.222 0.000 2.713 81 I HA 0.275 4.668 4.170 0.176 -0.117 0.300 81 I C -1.270 174.751 176.117 -0.160 0.000 1.009 81 I CA -0.355 60.940 61.300 -0.009 0.000 1.305 81 I CB 1.714 39.748 38.000 0.055 0.000 1.430 81 I HN 0.406 8.498 8.210 -0.197 0.000 0.546 82 Y N 0.218 120.627 120.300 0.181 0.000 2.705 82 Y HA 0.794 5.704 4.550 0.290 -0.186 0.332 82 Y C -1.058 175.018 175.900 0.293 0.000 1.157 82 Y CA -1.560 56.707 58.100 0.279 0.000 1.091 82 Y CB 4.176 42.868 38.460 0.387 0.000 1.301 82 Y HN 0.707 9.113 8.280 0.416 0.124 0.488 83 V N -0.794 119.418 119.914 0.496 0.000 2.623 83 V HA 0.904 5.522 4.120 0.373 -0.274 0.304 83 V C -2.078 174.237 176.094 0.368 0.000 1.054 83 V CA -2.780 59.752 62.300 0.387 0.000 0.882 83 V CB 3.120 35.089 31.823 0.242 0.000 1.002 83 V HN 0.026 8.505 8.190 0.482 0.000 0.424 84 Y N 6.522 126.830 120.300 0.013 0.000 2.587 84 Y HA 0.198 4.549 4.550 -0.331 0.000 0.337 84 Y C -1.607 174.144 175.900 -0.249 0.000 1.065 84 Y CA -1.448 56.538 58.100 -0.191 0.000 1.126 84 Y CB 3.786 42.150 38.460 -0.159 0.000 1.279 84 Y HN -0.054 8.477 8.280 0.418 0.000 0.489 85 R N 0.791 121.047 120.500 -0.408 0.000 2.221 85 R HA 0.174 4.435 4.340 -0.132 0.000 0.327 85 R C -0.451 175.797 176.300 -0.087 0.000 1.033 85 R CA -1.309 54.635 56.100 -0.260 0.000 0.887 85 R CB 1.174 31.244 30.300 -0.383 0.000 1.057 85 R HN 0.417 8.228 8.270 -0.764 0.000 0.455 86 K N 5.917 126.319 120.400 0.002 0.000 2.395 86 K HA -0.185 4.137 4.320 0.004 0.000 0.283 86 K C -0.589 176.027 176.600 0.026 0.000 1.068 86 K CA 1.495 57.794 56.287 0.019 0.000 1.039 86 K CB -0.000 32.523 32.500 0.039 0.000 0.924 86 K HN 0.674 8.842 8.250 0.031 0.101 0.468 87 D N 4.469 124.873 120.400 0.006 0.000 2.539 87 D HA 0.119 4.776 4.640 0.029 0.000 0.280 87 D C 0.689 176.997 176.300 0.014 0.000 1.208 87 D CA -0.581 53.427 54.000 0.012 0.000 1.088 87 D CB 1.812 42.610 40.800 -0.004 0.000 1.149 87 D HN 0.205 8.571 8.370 -0.006 0.000 0.596 88 L N -3.958 117.272 121.223 0.012 0.000 2.628 88 L HA 0.234 4.581 4.340 0.012 0.000 0.229 88 L C -0.655 176.216 176.870 0.002 0.000 1.137 88 L CA -0.173 54.672 54.840 0.010 0.000 0.909 88 L CB -0.078 41.989 42.059 0.013 0.000 1.137 88 L HN 0.010 8.247 8.230 0.013 0.000 0.470 89 A N -0.835 121.983 122.820 -0.003 0.000 2.365 89 A HA 0.211 4.526 4.320 -0.008 0.000 0.318 89 A C -0.401 177.173 177.584 -0.017 0.000 1.091 89 A CA -1.258 50.774 52.037 -0.009 0.000 0.763 89 A CB 2.371 21.365 19.000 -0.009 0.000 1.248 89 A HN -0.713 7.358 8.150 -0.003 0.077 0.442 90 D N 1.425 121.812 120.400 -0.021 0.000 2.170 90 D HA -0.266 4.356 4.640 -0.030 0.000 0.193 90 D C 0.259 176.533 176.300 -0.043 0.000 1.004 90 D CA 2.652 56.632 54.000 -0.032 0.000 0.860 90 D CB -0.391 40.388 40.800 -0.034 0.000 0.931 90 D HN 0.317 8.676 8.370 -0.018 0.000 0.448 91 T N -2.640 111.892 114.554 -0.037 0.000 2.724 91 T HA -0.145 4.168 4.350 -0.061 0.000 0.324 91 T C 0.152 174.830 174.700 -0.036 0.000 1.071 91 T CA 0.852 62.927 62.100 -0.042 0.000 1.061 91 T CB 0.901 69.753 68.868 -0.026 0.000 0.990 91 T HN -0.273 7.947 8.240 -0.029 0.003 0.543 92 L N -0.693 120.515 121.223 -0.026 0.000 2.588 92 L HA 0.046 4.389 4.340 0.005 0.000 0.194 92 L C -0.650 176.305 176.870 0.142 0.000 1.070 92 L CA 0.376 55.238 54.840 0.036 0.000 0.852 92 L CB 1.773 43.795 42.059 -0.062 0.000 1.199 92 L HN 0.051 8.261 8.230 -0.035 0.000 0.486 93 N N -3.416 115.428 118.700 0.241 0.000 4.223 93 N HA -0.142 4.699 4.740 0.169 0.000 0.326 93 N C -2.329 173.103 175.510 -0.131 0.000 2.055 93 N CA 0.459 53.583 53.050 0.124 0.000 3.058 93 N CB -0.959 37.513 38.487 -0.024 0.000 0.298 93 N HN -0.214 8.279 8.380 0.188 0.000 0.838 94 P HA 0.170 3.741 4.420 -1.415 0.000 0.307 94 P C -0.885 176.084 177.300 -0.552 0.000 1.306 94 P CA -0.274 62.340 63.100 -0.810 0.000 0.742 94 P CB 0.741 32.129 31.700 -0.519 0.000 1.349 95 F N -2.695 117.104 119.950 -0.251 0.000 2.544 95 F HA 0.164 4.628 4.527 -0.104 0.000 0.378 95 F C 0.481 176.238 175.800 -0.072 0.000 1.112 95 F CA -0.820 57.102 58.000 -0.129 0.000 1.115 95 F CB 1.276 40.207 39.000 -0.116 0.000 1.436 95 F HN 0.056 8.290 8.300 -0.110 0.000 0.496 96 A N -0.198 122.764 122.820 0.237 0.000 1.995 96 A HA 0.197 4.568 4.320 0.084 0.000 0.200 96 A C 0.327 177.964 177.584 0.088 0.000 1.566 96 A CA 0.619 52.727 52.037 0.118 0.000 0.895 96 A CB 1.700 20.759 19.000 0.098 0.000 1.046 96 A HN 0.409 8.762 8.150 0.338 0.000 0.523 97 E N -2.821 117.423 120.200 0.074 0.000 2.063 97 E HA -0.101 4.259 4.350 0.016 0.000 0.261 97 E C -1.451 175.137 176.600 -0.020 0.000 1.078 97 E CA 0.139 56.553 56.400 0.022 0.000 1.828 97 E CB 1.205 30.921 29.700 0.026 0.000 3.457 97 E HN -0.192 8.226 8.360 0.097 0.000 1.008 98 N N 1.464 120.167 118.700 0.005 0.000 2.560 98 N HA -0.254 4.494 4.740 0.013 0.000 0.296 98 N C -2.469 173.022 175.510 -0.032 0.000 1.257 98 N CA 1.048 54.093 53.050 -0.008 0.000 0.717 98 N CB -0.353 38.122 38.487 -0.019 0.000 0.951 98 N HN -0.013 8.387 8.380 0.033 0.000 0.542 99 S N -1.143 114.547 115.700 -0.018 0.000 2.645 99 S HA 0.135 4.589 4.470 -0.027 0.000 0.268 99 S C -1.249 173.344 174.600 -0.013 0.000 1.110 99 S CA -0.257 57.930 58.200 -0.022 0.000 0.823 99 S CB 1.551 64.736 63.200 -0.026 0.000 1.091 99 S HN -0.301 8.005 8.310 -0.007 0.000 0.466 100 G N 1.405 110.197 108.800 -0.014 0.000 2.932 100 G HA2 0.482 4.438 3.960 -0.007 0.000 0.283 100 G HA3 0.482 4.435 3.960 -0.011 0.000 0.283 100 G C -2.680 172.215 174.900 -0.009 0.000 1.336 100 G CA -0.655 44.439 45.100 -0.010 0.000 1.056 100 G HN 0.081 8.361 8.290 -0.017 0.000 0.522 101 P HA 0.334 4.751 4.420 -0.005 0.000 0.274 101 P C -1.753 175.542 177.300 -0.007 0.000 1.237 101 P CA -0.567 62.529 63.100 -0.006 0.000 0.793 101 P CB 0.913 32.610 31.700 -0.005 0.000 0.977 102 S N -0.440 115.256 115.700 -0.007 0.000 2.541 102 S HA 0.133 4.598 4.470 -0.007 0.000 0.271 102 S C -1.808 172.788 174.600 -0.006 0.000 1.133 102 S CA -0.258 57.938 58.200 -0.007 0.000 0.876 102 S CB 1.431 64.626 63.200 -0.008 0.000 1.105 102 S HN -0.311 7.996 8.310 -0.006 0.000 0.470 103 S N 3.078 118.775 115.700 -0.006 0.000 3.552 103 S HA -0.221 4.247 4.470 -0.005 0.000 0.351 103 S C 0.447 175.045 174.600 -0.004 0.000 0.819 103 S CA 0.209 58.406 58.200 -0.005 0.000 1.345 103 S CB 0.109 63.306 63.200 -0.004 0.000 1.425 103 S HN 0.263 8.570 8.310 -0.006 0.000 0.546 104 G N 0.000 108.798 108.800 -0.004 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 104 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 104 G HN 0.000 8.287 8.290 -0.004 0.000 0.925