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 1uhw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLGA LYLSMKDPEK GIKELNLEKD KKVFNHCLTG SGVIDWLVSN DATA SEQUENCE KLVRNRQEGL MISASLLSEG YLQPAGDLSK NAADGIAENP FLDSPDAFYY DATA SEQUENCE FPDSGPSSG 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 3.977 3.960 0.029 0.000 0.244 1 G C 0.000 174.998 174.900 0.163 0.000 0.946 1 G CA 0.000 45.141 45.100 0.069 0.000 0.502 2 S N 1.061 116.835 115.700 0.123 0.000 2.505 2 S HA 0.317 4.890 4.470 0.170 0.000 0.216 2 S C 0.921 175.567 174.600 0.077 0.000 1.018 2 S CA 0.462 58.734 58.200 0.120 0.000 0.911 2 S CB 1.090 64.344 63.200 0.089 0.000 0.818 2 S HN 0.029 8.391 8.310 0.086 0.000 0.497 3 S N 1.072 116.809 115.700 0.061 0.000 2.517 3 S HA 0.127 4.620 4.470 0.037 0.000 0.214 3 S C 0.236 174.862 174.600 0.043 0.000 0.991 3 S CA 0.405 58.630 58.200 0.042 0.000 0.906 3 S CB 0.483 63.700 63.200 0.030 0.000 0.789 3 S HN -0.395 7.952 8.310 0.060 0.000 0.513 4 G N 0.524 109.358 108.800 0.057 0.000 3.075 4 G HA2 0.172 4.156 3.960 0.040 0.000 0.253 4 G HA3 0.172 4.158 3.960 0.042 0.000 0.253 4 G C -1.459 173.490 174.900 0.081 0.000 1.353 4 G CA -1.350 43.781 45.100 0.053 0.000 1.051 4 G HN -0.684 7.612 8.290 0.072 0.037 0.553 5 S N -1.897 113.846 115.700 0.072 0.000 3.667 5 S HA -0.302 4.210 4.470 0.071 0.000 0.405 5 S C -0.854 173.796 174.600 0.083 0.000 0.913 5 S CA -0.266 57.993 58.200 0.099 0.000 1.288 5 S CB -0.142 63.175 63.200 0.196 0.000 0.905 5 S HN 0.311 8.650 8.310 0.049 0.000 0.550 6 S N 0.561 116.291 115.700 0.051 0.000 2.629 6 S HA -0.202 4.288 4.470 0.034 0.000 0.302 6 S C 1.286 175.903 174.600 0.029 0.000 1.244 6 S CA 2.085 60.306 58.200 0.034 0.000 1.098 6 S CB 0.233 63.447 63.200 0.023 0.000 0.858 6 S HN 0.052 8.387 8.310 0.042 0.000 0.502 7 G N 5.941 114.753 108.800 0.021 0.000 3.626 7 G HA2 -0.346 3.616 3.960 0.004 0.000 0.241 7 G HA3 -0.346 3.620 3.960 0.011 0.000 0.241 7 G C 0.263 175.159 174.900 -0.007 0.000 1.824 7 G CA 0.082 45.188 45.100 0.009 0.000 1.511 7 G HN 0.178 8.479 8.290 0.020 0.000 0.600 8 L N 4.756 125.978 121.223 -0.001 0.000 1.976 8 L HA -0.437 3.856 4.340 -0.078 0.000 0.223 8 L C 2.165 178.895 176.870 -0.234 0.000 1.081 8 L CA 2.324 57.116 54.840 -0.080 0.000 0.784 8 L CB -0.508 41.591 42.059 0.067 0.000 0.896 8 L HN -0.000 8.248 8.230 0.030 0.000 0.438 9 G N -1.939 106.783 108.800 -0.131 0.000 2.764 9 G HA2 -0.574 3.284 3.960 -0.169 0.000 0.219 9 G HA3 -0.574 3.420 3.960 0.057 0.000 0.219 9 G C 0.550 175.404 174.900 -0.078 0.000 1.259 9 G CA 2.684 47.735 45.100 -0.081 0.000 0.793 9 G HN -0.334 7.979 8.290 0.039 0.000 0.633 10 A N 1.751 124.551 122.820 -0.033 0.000 1.896 10 A HA -0.315 3.987 4.320 -0.031 0.000 0.220 10 A C 2.096 179.663 177.584 -0.029 0.000 1.206 10 A CA 2.862 54.883 52.037 -0.026 0.000 0.647 10 A CB -0.752 18.244 19.000 -0.007 0.000 0.828 10 A HN -0.041 8.103 8.150 -0.010 0.000 0.455 11 L N -1.620 119.595 121.223 -0.014 0.000 1.971 11 L HA -0.401 4.020 4.340 0.134 0.000 0.215 11 L C 1.550 178.425 176.870 0.008 0.000 1.072 11 L CA 3.034 57.910 54.840 0.059 0.000 0.758 11 L CB -0.869 41.229 42.059 0.065 0.000 0.889 11 L HN -0.062 8.101 8.230 -0.026 0.052 0.433 12 Y N -0.196 119.912 120.300 -0.320 0.000 2.081 12 Y HA -0.385 3.932 4.550 -0.389 0.000 0.280 12 Y C 1.897 177.572 175.900 -0.376 0.000 1.163 12 Y CA 1.733 59.558 58.100 -0.458 0.000 1.135 12 Y CB -0.502 37.422 38.460 -0.893 0.000 0.970 12 Y HN 0.568 8.561 8.280 -0.170 0.185 0.498 13 L N -4.518 116.455 121.223 -0.416 0.000 2.103 13 L HA -0.603 3.354 4.340 -0.638 0.000 0.215 13 L C 2.235 178.886 176.870 -0.365 0.000 1.080 13 L CA 3.206 57.788 54.840 -0.431 0.000 0.764 13 L CB -0.759 41.181 42.059 -0.198 0.000 0.890 13 L HN 0.779 8.768 8.230 -0.205 0.118 0.435 14 S N -1.485 114.085 115.700 -0.217 0.000 2.345 14 S HA -0.310 4.114 4.470 -0.077 0.000 0.219 14 S C 2.158 176.589 174.600 -0.282 0.000 1.031 14 S CA 3.088 61.233 58.200 -0.092 0.000 0.984 14 S CB -0.023 63.292 63.200 0.191 0.000 0.874 14 S HN -0.469 7.625 8.310 -0.144 0.130 0.451 15 M N 1.345 120.641 119.600 -0.506 0.000 2.252 15 M HA -0.427 3.388 4.480 -1.220 -0.067 0.257 15 M C 2.201 178.144 176.300 -0.594 0.000 1.077 15 M CA 3.941 58.792 55.300 -0.749 0.000 1.066 15 M CB -0.354 31.948 32.600 -0.498 0.000 1.380 15 M HN -0.148 7.853 8.290 -0.377 0.063 0.412 16 K N -2.610 117.347 120.400 -0.739 0.000 2.057 16 K HA -0.170 3.678 4.320 -0.787 0.000 0.207 16 K C 0.686 177.125 176.600 -0.268 0.000 1.049 16 K CA 1.979 57.886 56.287 -0.633 0.000 0.931 16 K CB -0.145 31.953 32.500 -0.669 0.000 0.714 16 K HN -0.615 7.042 8.250 -0.768 0.132 0.440 17 D N 0.630 120.901 120.400 -0.216 0.000 2.479 17 D HA -0.012 4.581 4.640 -0.078 0.000 0.257 17 D C -0.912 175.362 176.300 -0.043 0.000 1.230 17 D CA -0.993 52.953 54.000 -0.090 0.000 0.912 17 D CB 0.570 41.350 40.800 -0.034 0.000 1.130 17 D HN -0.272 7.844 8.370 -0.254 0.102 0.515 18 P HA 0.193 4.861 4.420 0.039 -0.225 0.242 18 P C -0.716 176.617 177.300 0.054 0.000 1.197 18 P CA 0.776 63.899 63.100 0.038 0.000 0.765 18 P CB 0.737 32.472 31.700 0.058 0.000 0.936 19 E N -3.474 116.759 120.200 0.055 0.000 2.378 19 E HA 0.079 4.476 4.350 0.080 0.000 0.200 19 E C 0.547 177.217 176.600 0.116 0.000 0.882 19 E CA 0.806 57.251 56.400 0.075 0.000 1.061 19 E CB 2.013 31.744 29.700 0.052 0.000 1.049 19 E HN -0.581 7.949 8.360 0.038 -0.147 0.494 20 K N -1.167 119.300 120.400 0.111 0.000 2.437 20 K HA 0.164 4.587 4.320 0.170 0.000 0.198 20 K C -0.725 176.057 176.600 0.304 0.000 1.024 20 K CA -0.933 55.452 56.287 0.164 0.000 1.148 20 K CB 0.778 33.338 32.500 0.099 0.000 0.860 20 K HN -0.283 8.342 8.250 0.071 -0.332 0.515 21 G N -2.548 106.400 108.800 0.247 0.000 3.166 21 G HA2 0.315 4.586 3.960 0.518 0.000 0.267 21 G HA3 0.315 4.452 3.960 -0.179 -0.284 0.267 21 G C -1.511 173.221 174.900 -0.279 0.000 1.256 21 G CA -1.506 43.640 45.100 0.077 0.000 0.859 21 G HN -0.568 7.806 8.290 0.150 0.007 0.590 22 I N 1.711 121.741 120.570 -0.900 0.000 2.882 22 I HA -0.145 3.695 4.170 -0.551 0.000 0.286 22 I C -0.795 175.263 176.117 -0.099 0.000 1.139 22 I CA 0.071 61.032 61.300 -0.566 0.000 1.379 22 I CB 1.216 38.938 38.000 -0.462 0.000 1.410 22 I HN -0.430 7.074 8.210 -1.002 0.104 0.594 23 K N 4.774 125.178 120.400 0.007 0.000 2.362 23 K HA 0.030 4.386 4.320 0.060 0.000 0.245 23 K C -1.154 175.478 176.600 0.054 0.000 1.040 23 K CA -0.087 56.232 56.287 0.053 0.000 0.961 23 K CB 1.614 34.157 32.500 0.071 0.000 1.252 23 K HN 0.372 8.641 8.250 0.031 0.000 0.503 24 E N -1.782 118.449 120.200 0.053 0.000 2.361 24 E HA 0.374 4.884 4.350 0.025 -0.145 0.270 24 E C -0.725 175.864 176.600 -0.019 0.000 0.911 24 E CA -0.715 55.709 56.400 0.040 0.000 0.818 24 E CB 1.709 31.489 29.700 0.133 0.000 1.332 24 E HN 0.124 8.512 8.360 0.048 0.000 0.402 25 L N 2.318 123.516 121.223 -0.041 0.000 2.298 25 L HA 0.413 4.711 4.340 -0.069 0.000 0.268 25 L C -1.734 175.073 176.870 -0.104 0.000 1.010 25 L CA -1.256 53.544 54.840 -0.067 0.000 0.812 25 L CB 2.619 44.652 42.059 -0.044 0.000 1.331 25 L HN -0.236 7.974 8.230 -0.033 0.000 0.450 26 N N 0.533 119.170 118.700 -0.105 0.000 2.558 26 N HA 0.480 5.393 4.740 -0.107 -0.237 0.242 26 N C -1.034 174.413 175.510 -0.106 0.000 0.979 26 N CA -1.004 51.983 53.050 -0.105 0.000 0.931 26 N CB 0.183 38.610 38.487 -0.100 0.000 1.122 26 N HN 0.060 8.387 8.380 -0.088 0.000 0.508 27 L N 3.400 124.527 121.223 -0.160 0.000 2.387 27 L HA 0.435 4.667 4.340 -0.180 0.000 0.266 27 L C -0.598 176.197 176.870 -0.124 0.000 1.059 27 L CA -0.642 54.045 54.840 -0.254 0.000 0.801 27 L CB 1.993 43.695 42.059 -0.596 0.000 1.223 27 L HN -0.104 8.024 8.230 -0.169 0.000 0.456 28 E N -1.232 118.896 120.200 -0.121 0.000 2.393 28 E HA 0.738 5.419 4.350 0.223 -0.198 0.265 28 E C -0.843 175.765 176.600 0.012 0.000 0.941 28 E CA -2.078 54.345 56.400 0.039 0.000 0.801 28 E CB 3.665 33.384 29.700 0.032 0.000 1.313 28 E HN 0.053 8.317 8.360 -0.160 0.000 0.435 29 K N 0.529 121.007 120.400 0.131 0.000 2.610 29 K HA 0.114 4.484 4.320 0.084 0.000 0.274 29 K C -1.205 175.472 176.600 0.128 0.000 1.049 29 K CA 0.673 57.032 56.287 0.119 0.000 0.945 29 K CB 1.889 34.456 32.500 0.113 0.000 1.313 29 K HN 0.154 8.519 8.250 0.192 0.000 0.463 30 D N 4.016 124.462 120.400 0.077 0.000 4.173 30 D HA -0.345 4.320 4.640 0.041 0.000 0.206 30 D C -0.826 175.504 176.300 0.049 0.000 1.143 30 D CA 2.574 56.608 54.000 0.057 0.000 2.351 30 D CB -0.251 40.587 40.800 0.063 0.000 1.180 30 D HN 0.333 8.740 8.370 0.061 0.000 0.409 31 K N -1.293 119.144 120.400 0.062 0.000 3.310 31 K HA 0.032 4.503 4.320 0.027 -0.135 0.179 31 K C -2.312 174.300 176.600 0.020 0.000 1.298 31 K CA 0.368 56.675 56.287 0.032 0.000 0.711 31 K CB 0.797 33.306 32.500 0.014 0.000 1.083 31 K HN 0.093 8.357 8.250 0.096 0.043 0.493 32 K N -1.774 118.660 120.400 0.057 0.000 2.588 32 K HA 0.158 4.403 4.320 -0.126 0.000 0.250 32 K C -2.118 174.458 176.600 -0.040 0.000 0.972 32 K CA -1.126 55.130 56.287 -0.052 0.000 0.821 32 K CB 2.048 34.500 32.500 -0.081 0.000 1.249 32 K HN -0.419 7.902 8.250 0.119 0.000 0.442 33 V N 2.630 122.428 119.914 -0.192 0.000 2.607 33 V HA 0.311 4.622 4.120 0.081 -0.143 0.289 33 V C -0.192 175.696 176.094 -0.344 0.000 1.053 33 V CA -0.515 61.719 62.300 -0.110 0.000 0.996 33 V CB 0.599 32.361 31.823 -0.102 0.000 0.995 33 V HN 0.367 8.427 8.190 -0.217 0.000 0.476 34 F N 6.979 126.824 119.950 -0.176 0.000 2.513 34 F HA 0.126 4.551 4.527 -0.170 0.000 0.358 34 F C -1.625 174.060 175.800 -0.192 0.000 1.118 34 F CA -1.182 56.702 58.000 -0.194 0.000 1.037 34 F CB 1.133 39.983 39.000 -0.249 0.000 1.276 34 F HN 0.942 9.369 8.300 0.213 0.000 0.446 35 N N 3.237 121.896 118.700 -0.067 0.000 2.493 35 N HA 0.038 4.676 4.740 -0.169 0.000 0.275 35 N C -0.845 174.635 175.510 -0.050 0.000 1.186 35 N CA -0.238 52.727 53.050 -0.142 0.000 0.978 35 N CB 1.603 39.973 38.487 -0.196 0.000 1.184 35 N HN 0.385 8.697 8.380 -0.113 0.000 0.487 36 H N -4.640 114.429 119.070 -0.002 0.000 2.604 36 H HA -0.398 4.172 4.556 0.022 0.000 0.321 36 H C -1.196 174.140 175.328 0.012 0.000 1.132 36 H CA 1.335 57.396 56.048 0.021 0.000 1.129 36 H CB -2.108 27.689 29.762 0.058 0.000 1.526 36 H HN 0.487 8.483 8.280 -0.474 0.000 0.415 37 C N -4.627 114.699 119.300 0.044 0.000 2.848 37 C HA 0.440 5.031 4.460 0.093 -0.075 0.317 37 C C -1.533 173.447 174.990 -0.016 0.000 1.260 37 C CA -0.105 58.934 59.018 0.033 0.000 1.656 37 C CB 4.077 31.825 27.740 0.014 0.000 2.174 37 C HN -0.773 7.449 8.230 -0.013 0.000 0.479 38 L N -0.787 120.451 121.223 0.024 0.000 2.670 38 L HA 0.300 4.657 4.340 0.029 0.000 0.251 38 L C -1.194 175.786 176.870 0.182 0.000 1.548 38 L CA -1.439 53.438 54.840 0.063 0.000 1.643 38 L CB 1.058 43.132 42.059 0.024 0.000 2.174 38 L HN 1.107 9.274 8.230 0.088 0.116 0.585 39 T N -7.407 107.302 114.554 0.260 0.000 3.041 39 T HA 0.285 5.027 4.350 0.412 -0.146 0.321 39 T C 0.867 175.768 174.700 0.336 0.000 1.184 39 T CA -1.468 60.825 62.100 0.323 0.000 1.050 39 T CB 2.446 71.468 68.868 0.256 0.000 1.159 39 T HN -0.477 7.906 8.240 0.239 0.000 0.469 40 G N 3.636 112.619 108.800 0.304 0.000 2.574 40 G HA2 -0.465 3.562 3.960 0.112 0.000 0.220 40 G HA3 -0.465 3.789 3.960 0.114 -0.226 0.220 40 G C 0.747 175.831 174.900 0.308 0.000 1.173 40 G CA 2.595 47.837 45.100 0.237 0.000 0.772 40 G HN 0.687 8.967 8.290 0.176 0.116 0.585 41 S N 1.770 117.595 115.700 0.209 0.000 2.357 41 S HA -0.150 4.587 4.470 0.214 -0.139 0.221 41 S C 2.271 176.994 174.600 0.205 0.000 1.031 41 S CA 3.086 61.401 58.200 0.192 0.000 0.982 41 S CB -0.603 62.672 63.200 0.125 0.000 0.853 41 S HN -0.647 7.754 8.310 0.151 0.000 0.458 42 G N 2.343 111.264 108.800 0.201 0.000 2.476 42 G HA2 -0.324 3.741 3.960 0.176 0.000 0.218 42 G HA3 -0.324 3.748 3.960 0.187 0.000 0.218 42 G C 1.209 176.256 174.900 0.245 0.000 1.164 42 G CA 2.319 47.538 45.100 0.199 0.000 0.768 42 G HN 0.032 8.392 8.290 0.196 0.048 0.560 43 V N 2.198 122.278 119.914 0.277 0.000 2.370 43 V HA -0.510 3.769 4.120 0.265 0.000 0.252 43 V C 2.260 178.531 176.094 0.294 0.000 1.068 43 V CA 4.506 66.983 62.300 0.295 0.000 1.061 43 V CB -0.303 31.736 31.823 0.360 0.000 0.656 43 V HN 0.825 9.063 8.190 0.294 0.129 0.455 44 I N -1.815 118.902 120.570 0.245 0.000 2.617 44 I HA -0.376 3.875 4.170 0.136 0.000 0.256 44 I C 1.508 177.721 176.117 0.159 0.000 1.167 44 I CA 3.369 64.769 61.300 0.166 0.000 1.469 44 I CB -0.365 37.714 38.000 0.132 0.000 1.098 44 I HN -0.420 7.840 8.210 0.271 0.112 0.436 45 D N 1.617 122.128 120.400 0.185 0.000 2.123 45 D HA -0.308 4.395 4.640 0.105 0.000 0.196 45 D C 1.935 178.339 176.300 0.174 0.000 0.992 45 D CA 3.982 58.074 54.000 0.153 0.000 0.833 45 D CB 0.031 40.926 40.800 0.158 0.000 0.954 45 D HN -0.050 8.197 8.370 0.205 0.246 0.455 46 W N 0.951 122.288 121.300 0.062 0.000 2.402 46 W HA -0.351 4.339 4.660 0.050 0.000 0.286 46 W C 1.333 177.873 176.519 0.035 0.000 1.221 46 W CA 4.804 62.183 57.345 0.055 0.000 1.257 46 W CB 0.030 29.537 29.460 0.078 0.000 1.120 46 W HN 0.189 8.620 8.180 0.417 -0.000 0.551 47 L N -1.362 119.920 121.223 0.098 0.000 1.988 47 L HA -0.504 3.644 4.340 -0.320 0.000 0.207 47 L C 2.095 178.863 176.870 -0.170 0.000 1.071 47 L CA 3.546 58.326 54.840 -0.100 0.000 0.744 47 L CB -0.257 41.829 42.059 0.046 0.000 0.893 47 L HN -0.769 7.505 8.230 0.272 0.119 0.433 48 V N -0.105 119.768 119.914 -0.068 0.000 2.358 48 V HA -0.565 3.509 4.120 -0.077 0.000 0.246 48 V C 2.514 178.549 176.094 -0.098 0.000 1.047 48 V CA 4.364 66.624 62.300 -0.066 0.000 1.035 48 V CB -0.160 31.653 31.823 -0.016 0.000 0.658 48 V HN 0.594 8.679 8.190 -0.001 0.105 0.452 49 S N -0.717 114.926 115.700 -0.095 0.000 2.372 49 S HA -0.367 4.071 4.470 -0.055 0.000 0.227 49 S C 1.103 175.595 174.600 -0.179 0.000 1.044 49 S CA 3.154 61.293 58.200 -0.102 0.000 1.050 49 S CB -0.224 62.941 63.200 -0.059 0.000 0.901 49 S HN 0.575 8.719 8.310 -0.053 0.134 0.447 50 N N -2.384 116.115 118.700 -0.335 0.000 2.446 50 N HA -0.088 4.493 4.740 -0.264 0.000 0.179 50 N C -0.633 174.730 175.510 -0.245 0.000 1.054 50 N CA 0.782 53.617 53.050 -0.357 0.000 0.905 50 N CB 1.221 39.326 38.487 -0.637 0.000 0.973 50 N HN -0.471 7.636 8.380 -0.454 0.000 0.448 51 K N -5.645 114.628 120.400 -0.211 0.000 3.290 51 K HA -0.326 3.985 4.320 -0.112 -0.058 0.269 51 K C -0.966 175.546 176.600 -0.146 0.000 1.170 51 K CA 0.572 56.775 56.287 -0.141 0.000 0.808 51 K CB -3.429 29.008 32.500 -0.105 0.000 1.304 51 K HN 0.027 7.880 8.250 -0.221 0.264 0.481 52 L N -3.086 118.035 121.223 -0.171 0.000 2.341 52 L HA -0.155 4.101 4.340 -0.140 0.000 0.214 52 L C 0.023 176.842 176.870 -0.085 0.000 1.115 52 L CA 1.727 56.481 54.840 -0.143 0.000 0.820 52 L CB 0.703 42.659 42.059 -0.172 0.000 0.944 52 L HN 0.639 8.610 8.230 -0.190 0.145 0.452 53 V N -9.732 110.138 119.914 -0.073 0.000 3.105 53 V HA 0.268 4.361 4.120 -0.046 0.000 0.311 53 V C -0.654 175.414 176.094 -0.043 0.000 1.282 53 V CA -2.733 59.537 62.300 -0.050 0.000 1.065 53 V CB 1.855 33.653 31.823 -0.040 0.000 1.136 53 V HN -0.997 7.117 8.190 -0.083 0.027 0.469 54 R N -0.855 119.627 120.500 -0.031 0.000 2.189 54 R HA 0.032 4.355 4.340 -0.029 0.000 0.203 54 R C -0.344 175.944 176.300 -0.020 0.000 1.012 54 R CA 0.686 56.771 56.100 -0.025 0.000 1.015 54 R CB 0.843 31.132 30.300 -0.020 0.000 0.938 54 R HN 0.091 8.600 8.270 -0.028 -0.256 0.472 55 N N -3.135 115.555 118.700 -0.016 0.000 2.934 55 N HA 0.189 4.924 4.740 -0.008 0.000 0.253 55 N C -0.779 174.729 175.510 -0.003 0.000 1.466 55 N CA -0.982 52.063 53.050 -0.008 0.000 0.858 55 N CB 2.117 40.603 38.487 -0.003 0.000 1.459 55 N HN -0.758 7.611 8.380 -0.018 0.000 0.532 56 R N 0.567 121.072 120.500 0.009 0.000 2.081 56 R HA -0.344 4.009 4.340 0.021 0.000 0.235 56 R C 1.783 178.095 176.300 0.019 0.000 1.131 56 R CA 3.579 59.692 56.100 0.021 0.000 0.960 56 R CB -0.323 29.998 30.300 0.035 0.000 0.856 56 R HN 0.551 8.827 8.270 0.011 0.000 0.436 57 Q N -0.079 119.730 119.800 0.015 0.000 1.967 57 Q HA -0.337 4.017 4.340 0.024 0.000 0.210 57 Q C 1.922 177.921 176.000 -0.002 0.000 1.005 57 Q CA 3.650 59.461 55.803 0.013 0.000 0.862 57 Q CB -0.818 27.926 28.738 0.010 0.000 0.939 57 Q HN 0.516 8.794 8.270 0.013 0.000 0.417 58 E N -2.628 117.567 120.200 -0.010 0.000 2.136 58 E HA -0.388 3.950 4.350 -0.020 0.000 0.208 58 E C 1.938 178.514 176.600 -0.039 0.000 1.035 58 E CA 3.016 59.403 56.400 -0.022 0.000 0.838 58 E CB -0.652 29.034 29.700 -0.023 0.000 0.748 58 E HN 0.344 8.700 8.360 -0.007 0.000 0.459 59 G N -1.947 106.831 108.800 -0.037 0.000 2.440 59 G HA2 -0.310 3.604 3.960 -0.076 0.000 0.218 59 G HA3 -0.310 3.628 3.960 -0.037 0.000 0.218 59 G C 0.959 175.785 174.900 -0.124 0.000 1.154 59 G CA 1.820 46.881 45.100 -0.065 0.000 0.767 59 G HN -0.452 7.757 8.290 -0.021 0.068 0.552 60 L N 2.735 123.926 121.223 -0.055 0.000 2.021 60 L HA -0.420 3.913 4.340 -0.012 0.000 0.215 60 L C 2.163 178.975 176.870 -0.097 0.000 1.074 60 L CA 3.300 58.123 54.840 -0.028 0.000 0.760 60 L CB -0.317 41.776 42.059 0.057 0.000 0.889 60 L HN -0.100 8.024 8.230 -0.012 0.098 0.433 61 M N -2.065 117.493 119.600 -0.070 0.000 2.077 61 M HA -0.415 4.042 4.480 -0.038 0.000 0.261 61 M C 2.521 178.750 176.300 -0.119 0.000 1.070 61 M CA 4.027 59.288 55.300 -0.065 0.000 1.125 61 M CB -0.102 32.476 32.600 -0.036 0.000 1.339 61 M HN -0.708 7.476 8.290 -0.047 0.078 0.409 62 I N -0.231 120.262 120.570 -0.129 0.000 2.118 62 I HA -0.535 3.580 4.170 -0.092 0.000 0.241 62 I C 2.369 178.336 176.117 -0.250 0.000 1.070 62 I CA 2.814 64.032 61.300 -0.136 0.000 1.327 62 I CB -1.696 36.246 38.000 -0.097 0.000 1.034 62 I HN 0.068 8.216 8.210 -0.105 0.000 0.405 63 S N -0.267 115.155 115.700 -0.462 0.000 2.393 63 S HA -0.555 3.499 4.470 -0.693 0.000 0.234 63 S C 1.671 175.794 174.600 -0.794 0.000 1.064 63 S CA 4.297 61.901 58.200 -0.994 0.000 1.088 63 S CB -0.771 61.114 63.200 -2.192 0.000 0.939 63 S HN 0.819 8.756 8.310 -0.404 0.131 0.448 64 A N 0.041 122.574 122.820 -0.479 0.000 1.873 64 A HA -0.294 4.081 4.320 0.092 0.000 0.218 64 A C 2.196 179.747 177.584 -0.054 0.000 1.193 64 A CA 3.108 55.092 52.037 -0.089 0.000 0.629 64 A CB -1.202 17.799 19.000 0.001 0.000 0.826 64 A HN -0.532 7.290 8.150 -0.428 0.071 0.447 65 S N -1.085 114.571 115.700 -0.073 0.000 2.374 65 S HA -0.349 4.117 4.470 -0.007 0.000 0.227 65 S C 2.113 176.729 174.600 0.026 0.000 1.037 65 S CA 3.904 62.093 58.200 -0.019 0.000 1.024 65 S CB -0.347 62.844 63.200 -0.016 0.000 0.861 65 S HN -0.426 7.747 8.310 -0.104 0.074 0.456 66 L N 0.490 121.713 121.223 0.001 0.000 1.976 66 L HA -0.375 4.161 4.340 0.327 0.000 0.209 66 L C 1.605 178.543 176.870 0.113 0.000 1.071 66 L CA 3.210 58.124 54.840 0.123 0.000 0.746 66 L CB -0.121 41.946 42.059 0.014 0.000 0.890 66 L HN -0.304 7.762 8.230 -0.102 0.103 0.432 67 L N -0.928 120.326 121.223 0.051 0.000 1.970 67 L HA -0.445 3.936 4.340 0.068 0.000 0.212 67 L C 2.540 179.418 176.870 0.013 0.000 1.071 67 L CA 3.188 58.074 54.840 0.076 0.000 0.751 67 L CB -0.228 41.945 42.059 0.189 0.000 0.889 67 L HN 0.255 8.480 8.230 -0.008 0.000 0.432 68 S N -0.981 114.730 115.700 0.017 0.000 2.414 68 S HA -0.502 3.968 4.470 0.000 0.000 0.238 68 S C 1.803 176.347 174.600 -0.094 0.000 1.055 68 S CA 3.854 62.043 58.200 -0.018 0.000 1.174 68 S CB -0.026 63.168 63.200 -0.010 0.000 1.087 68 S HN 0.537 8.751 8.310 0.038 0.119 0.428 69 E N -2.120 117.992 120.200 -0.146 0.000 2.197 69 E HA -0.238 3.968 4.350 -0.240 0.000 0.205 69 E C 1.087 177.429 176.600 -0.430 0.000 1.029 69 E CA 1.763 57.963 56.400 -0.333 0.000 0.828 69 E CB 0.281 29.656 29.700 -0.543 0.000 0.737 69 E HN -0.510 7.802 8.360 -0.080 0.000 0.464 70 G N -4.216 104.365 108.800 -0.366 0.000 2.151 70 G HA2 -0.302 3.616 3.960 -0.159 0.000 0.140 70 G HA3 -0.302 3.489 3.960 -0.283 0.000 0.140 70 G C 0.213 174.914 174.900 -0.332 0.000 1.020 70 G CA -0.458 44.469 45.100 -0.287 0.000 0.688 70 G HN -0.071 7.945 8.290 -0.256 0.120 0.500 71 Y N -1.883 118.235 120.300 -0.303 0.000 2.509 71 Y HA -0.147 3.877 4.550 -0.876 0.000 0.293 71 Y C -0.854 174.962 175.900 -0.141 0.000 1.133 71 Y CA 1.558 59.303 58.100 -0.591 0.000 1.283 71 Y CB 0.434 38.453 38.460 -0.736 0.000 1.001 71 Y HN -0.406 7.664 8.280 -0.350 0.000 0.555 72 L N -3.819 117.450 121.223 0.076 0.000 2.439 72 L HA 0.246 4.781 4.340 0.140 -0.111 0.270 72 L C -1.365 175.509 176.870 0.008 0.000 0.972 72 L CA -1.352 53.550 54.840 0.103 0.000 0.836 72 L CB 2.505 44.647 42.059 0.138 0.000 1.255 72 L HN -0.713 7.483 8.230 0.011 0.041 0.404 73 Q N 2.419 122.069 119.800 -0.251 0.000 2.241 73 Q HA 0.459 4.727 4.340 -0.119 0.000 0.254 73 Q C -2.302 173.682 176.000 -0.026 0.000 0.917 73 Q CA -3.266 52.313 55.803 -0.373 0.000 0.919 73 Q CB 1.291 29.391 28.738 -1.063 0.000 1.237 73 Q HN 1.130 8.995 8.270 -0.453 0.133 0.434 74 P HA 0.172 4.699 4.420 -0.057 -0.141 0.278 74 P C -1.610 175.841 177.300 0.252 0.000 1.238 74 P CA -0.759 62.401 63.100 0.100 0.000 0.794 74 P CB 0.825 32.546 31.700 0.036 0.000 0.955 75 A N 0.584 123.474 122.820 0.116 0.000 2.476 75 A HA 0.213 4.665 4.320 0.220 0.000 0.280 75 A C -1.033 176.583 177.584 0.053 0.000 1.081 75 A CA 0.005 52.155 52.037 0.189 0.000 0.753 75 A CB 1.712 20.866 19.000 0.257 0.000 1.248 75 A HN -0.340 7.747 8.150 -0.105 0.000 0.424 76 G N 4.733 113.596 108.800 0.104 0.000 2.134 76 G HA2 -0.132 3.926 3.960 0.163 0.000 0.225 76 G HA3 -0.132 3.773 3.960 -0.092 0.000 0.225 76 G C -1.210 173.675 174.900 -0.025 0.000 1.944 76 G CA -0.008 45.109 45.100 0.028 0.000 1.512 76 G HN 0.168 8.550 8.290 0.155 0.000 0.493 77 D N -0.435 119.885 120.400 -0.132 0.000 2.865 77 D HA 0.284 4.878 4.640 -0.077 0.000 0.343 77 D C -0.491 175.688 176.300 -0.201 0.000 1.372 77 D CA -0.207 53.718 54.000 -0.125 0.000 0.862 77 D CB 2.142 42.883 40.800 -0.099 0.000 1.425 77 D HN -0.172 8.060 8.370 -0.230 0.000 0.501 78 L N -1.894 119.238 121.223 -0.152 0.000 3.604 78 L HA -0.472 3.802 4.340 -0.111 0.000 0.053 78 L C 1.416 178.200 176.870 -0.143 0.000 4.343 78 L CA 2.549 57.294 54.840 -0.157 0.000 0.628 78 L CB -0.973 40.953 42.059 -0.222 0.000 3.503 78 L HN 0.264 8.429 8.230 -0.108 0.000 0.843 79 S N -0.910 114.650 115.700 -0.233 0.000 2.372 79 S HA -0.498 3.921 4.470 -0.085 0.000 0.227 79 S C 1.984 176.550 174.600 -0.057 0.000 1.044 79 S CA 3.036 61.129 58.200 -0.179 0.000 1.050 79 S CB -0.043 62.846 63.200 -0.518 0.000 0.901 79 S HN 0.177 8.253 8.310 -0.352 0.023 0.447 80 K N 1.563 121.920 120.400 -0.073 0.000 1.985 80 K HA -0.306 4.023 4.320 0.014 0.000 0.210 80 K C 2.339 178.933 176.600 -0.009 0.000 1.047 80 K CA 3.252 59.529 56.287 -0.015 0.000 0.932 80 K CB -0.358 32.137 32.500 -0.008 0.000 0.716 80 K HN -0.268 7.916 8.250 -0.121 -0.007 0.439 81 N N -1.249 117.435 118.700 -0.026 0.000 2.184 81 N HA -0.332 4.403 4.740 -0.010 0.000 0.190 81 N C 2.033 177.538 175.510 -0.008 0.000 1.011 81 N CA 3.129 56.168 53.050 -0.018 0.000 0.867 81 N CB -0.313 38.155 38.487 -0.031 0.000 0.993 81 N HN -0.048 8.305 8.380 -0.045 0.000 0.433 82 A N 0.212 123.026 122.820 -0.009 0.000 1.841 82 A HA -0.290 4.034 4.320 0.007 0.000 0.214 82 A C 1.682 179.283 177.584 0.027 0.000 1.195 82 A CA 3.004 55.047 52.037 0.010 0.000 0.611 82 A CB -0.473 18.536 19.000 0.015 0.000 0.835 82 A HN 0.555 8.467 8.150 -0.025 0.223 0.443 83 A N -2.086 120.758 122.820 0.039 0.000 2.042 83 A HA -0.358 3.995 4.320 0.055 0.000 0.222 83 A C 1.853 179.454 177.584 0.029 0.000 1.167 83 A CA 2.612 54.677 52.037 0.046 0.000 0.649 83 A CB -0.701 18.334 19.000 0.058 0.000 0.809 83 A HN 0.341 8.405 8.150 0.040 0.110 0.457 84 D N -1.280 119.132 120.400 0.020 0.000 2.088 84 D HA -0.188 4.461 4.640 0.015 0.000 0.191 84 D C 0.953 177.261 176.300 0.013 0.000 0.992 84 D CA 2.070 56.078 54.000 0.014 0.000 0.831 84 D CB 0.675 41.480 40.800 0.008 0.000 0.973 84 D HN -0.071 8.160 8.370 0.017 0.148 0.447 85 G N -3.528 105.280 108.800 0.013 0.000 4.152 85 G HA2 -0.072 3.897 3.960 0.015 0.000 0.232 85 G HA3 -0.072 3.894 3.960 0.010 0.000 0.232 85 G C -0.401 174.505 174.900 0.011 0.000 3.663 85 G CA -0.455 44.653 45.100 0.013 0.000 0.661 85 G HN -0.628 7.669 8.290 0.012 0.000 0.251 86 I N -0.195 120.383 120.570 0.013 0.000 2.087 86 I HA -0.232 3.941 4.170 0.006 0.000 0.231 86 I C 0.006 176.131 176.117 0.013 0.000 1.058 86 I CA 2.063 63.369 61.300 0.010 0.000 1.328 86 I CB -0.029 37.977 38.000 0.010 0.000 1.079 86 I HN -0.181 8.039 8.210 0.017 0.000 0.397 87 A N -1.929 120.902 122.820 0.018 0.000 3.886 87 A HA 0.174 4.503 4.320 0.014 0.000 0.217 87 A C -1.401 176.196 177.584 0.023 0.000 0.876 87 A CA -0.390 51.658 52.037 0.018 0.000 0.726 87 A CB 0.696 19.707 19.000 0.019 0.000 1.479 87 A HN -0.410 7.754 8.150 0.024 0.000 0.792 88 E N -1.410 118.804 120.200 0.023 0.000 2.465 88 E HA -0.021 4.342 4.350 0.022 0.000 0.191 88 E C -1.188 175.432 176.600 0.034 0.000 1.053 88 E CA -0.141 56.273 56.400 0.024 0.000 0.869 88 E CB 0.449 30.159 29.700 0.018 0.000 0.977 88 E HN 0.315 8.688 8.360 0.022 0.000 0.483 89 N N -1.205 117.522 118.700 0.045 0.000 2.540 89 N HA 0.191 4.971 4.740 0.068 0.000 0.275 89 N C -1.216 174.347 175.510 0.089 0.000 1.053 89 N CA -1.639 51.453 53.050 0.070 0.000 0.876 89 N CB 0.728 39.260 38.487 0.074 0.000 1.284 89 N HN -0.433 7.892 8.380 0.041 0.080 0.518 90 P HA -0.017 4.454 4.420 0.085 0.000 0.220 90 P C -1.204 176.196 177.300 0.167 0.000 1.152 90 P CA 0.519 63.690 63.100 0.117 0.000 0.812 90 P CB 0.594 32.360 31.700 0.110 0.000 0.792 91 F N -1.378 118.593 119.950 0.036 0.000 2.410 91 F HA 0.078 4.671 4.527 0.111 0.000 0.334 91 F C -0.571 175.272 175.800 0.072 0.000 1.134 91 F CA 0.587 58.612 58.000 0.042 0.000 1.227 91 F CB 1.397 40.366 39.000 -0.051 0.000 1.194 91 F HN -0.682 7.804 8.300 0.309 0.000 0.571 92 L N 4.827 126.010 121.223 -0.066 0.000 2.406 92 L HA 0.232 4.629 4.340 0.094 0.000 0.270 92 L C -1.348 175.547 176.870 0.043 0.000 0.982 92 L CA -1.026 53.824 54.840 0.016 0.000 0.843 92 L CB 2.532 44.561 42.059 -0.051 0.000 1.225 92 L HN -0.107 7.791 8.230 -0.553 0.000 0.412 93 D N 4.854 125.348 120.400 0.157 0.000 2.662 93 D HA -0.091 4.703 4.640 0.256 0.000 0.228 93 D C -0.903 175.443 176.300 0.076 0.000 1.093 93 D CA 0.239 54.340 54.000 0.169 0.000 1.075 93 D CB -1.213 39.680 40.800 0.155 0.000 1.122 93 D HN 0.404 8.871 8.370 0.161 0.000 0.475 94 S N 0.464 116.179 115.700 0.026 0.000 2.548 94 S HA 0.487 4.959 4.470 0.003 0.000 0.286 94 S C -1.359 173.216 174.600 -0.042 0.000 1.098 94 S CA -3.946 54.239 58.200 -0.025 0.000 0.930 94 S CB 1.810 64.960 63.200 -0.084 0.000 1.070 94 S HN -0.018 8.251 8.310 0.011 0.049 0.480 95 P HA 0.153 4.614 4.420 0.069 0.000 0.233 95 P C -1.192 176.074 177.300 -0.058 0.000 1.167 95 P CA 0.805 63.918 63.100 0.022 0.000 0.770 95 P CB 0.181 31.913 31.700 0.052 0.000 0.837 96 D N -0.544 119.707 120.400 -0.248 0.000 2.120 96 D HA -0.182 4.250 4.640 -0.348 0.000 0.202 96 D C 0.175 175.657 176.300 -1.362 0.000 0.972 96 D CA 2.181 55.857 54.000 -0.539 0.000 0.837 96 D CB 0.094 40.684 40.800 -0.349 0.000 0.989 96 D HN -0.561 7.643 8.370 -0.193 0.050 0.469 97 A N -2.028 120.279 122.820 -0.855 0.000 2.498 97 A HA -0.092 3.621 4.320 -1.012 0.000 0.239 97 A C -1.044 175.950 177.584 -0.982 0.000 1.068 97 A CA 0.692 52.176 52.037 -0.922 0.000 0.766 97 A CB 0.710 19.399 19.000 -0.520 0.000 1.003 97 A HN -0.168 7.684 8.150 -0.496 0.000 0.497 98 F N 0.900 120.486 119.950 -0.606 0.000 2.576 98 F HA 0.219 4.601 4.527 -0.241 0.000 0.313 98 F C -1.620 173.761 175.800 -0.698 0.000 1.078 98 F CA -2.113 55.603 58.000 -0.473 0.000 0.921 98 F CB 4.127 42.884 39.000 -0.406 0.000 1.232 98 F HN 0.134 7.887 8.300 -0.913 0.000 0.459 99 Y N -3.018 117.372 120.300 0.151 0.000 2.615 99 Y HA 0.797 5.637 4.550 0.191 -0.175 0.341 99 Y C -1.502 174.481 175.900 0.139 0.000 1.089 99 Y CA -1.702 56.472 58.100 0.122 0.000 1.049 99 Y CB 4.590 43.067 38.460 0.027 0.000 1.296 99 Y HN 0.099 8.555 8.280 0.293 0.000 0.470 100 Y N -6.204 114.146 120.300 0.083 0.000 2.592 100 Y HA 0.403 4.722 4.550 -0.386 0.000 0.334 100 Y C -2.436 173.467 175.900 0.005 0.000 1.136 100 Y CA -1.624 56.413 58.100 -0.107 0.000 1.042 100 Y CB 1.929 40.401 38.460 0.021 0.000 1.325 100 Y HN 0.679 8.977 8.280 0.074 0.026 0.457 101 F N 0.516 120.574 119.950 0.180 0.000 2.471 101 F HA 0.361 5.107 4.527 0.100 -0.159 0.353 101 F C -0.115 175.731 175.800 0.076 0.000 1.113 101 F CA -2.890 55.192 58.000 0.137 0.000 1.262 101 F CB -0.414 38.726 39.000 0.232 0.000 1.146 101 F HN 0.705 8.756 8.300 -0.414 0.000 0.578 102 P HA -0.024 4.483 4.420 0.145 0.000 0.237 102 P C -1.774 175.652 177.300 0.210 0.000 1.788 102 P CA 0.155 63.340 63.100 0.142 0.000 1.061 102 P CB -1.199 30.532 31.700 0.051 0.000 1.967 103 D N 0.606 121.159 120.400 0.255 0.000 1.356 103 D HA -0.033 4.691 4.640 0.140 0.000 0.782 103 D C -0.424 175.965 176.300 0.149 0.000 0.612 103 D CA 0.971 55.076 54.000 0.175 0.000 1.278 103 D CB 1.147 42.033 40.800 0.144 0.000 1.260 103 D HN 0.163 8.696 8.370 0.337 0.039 0.451 104 S N 0.763 116.587 115.700 0.207 0.000 2.440 104 S HA 0.043 4.499 4.470 -0.023 0.000 0.194 104 S C -0.137 174.563 174.600 0.166 0.000 0.952 104 S CA 1.597 59.850 58.200 0.088 0.000 0.898 104 S CB 1.844 65.062 63.200 0.029 0.000 0.875 104 S HN -0.373 8.130 8.310 0.321 0.000 0.581 105 G N 1.226 110.219 108.800 0.321 0.000 2.707 105 G HA2 -0.249 3.903 3.960 0.134 0.000 0.279 105 G HA3 -0.249 3.678 3.960 -0.054 0.000 0.279 105 G C -3.059 171.859 174.900 0.030 0.000 1.345 105 G CA -0.503 44.672 45.100 0.124 0.000 0.912 105 G HN -0.443 8.099 8.290 0.421 0.000 0.563 106 P HA -0.045 4.446 4.420 -0.032 -0.091 0.273 106 P C -1.329 175.924 177.300 -0.079 0.000 1.428 106 P CA -0.309 62.722 63.100 -0.115 0.000 0.995 106 P CB -0.242 31.307 31.700 -0.252 0.000 1.286 107 S N 3.978 119.690 115.700 0.020 0.000 2.516 107 S HA -0.103 4.367 4.470 0.000 0.000 0.282 107 S C 0.236 174.818 174.600 -0.030 0.000 1.286 107 S CA 0.682 58.890 58.200 0.013 0.000 1.066 107 S CB 0.786 64.024 63.200 0.063 0.000 0.884 107 S HN -0.220 8.161 8.310 0.119 0.000 0.491 108 S N 5.265 120.940 115.700 -0.041 0.000 2.537 108 S HA 0.001 4.422 4.470 -0.081 0.000 0.286 108 S C 0.576 175.154 174.600 -0.038 0.000 1.299 108 S CA 0.746 58.914 58.200 -0.054 0.000 1.067 108 S CB 0.296 63.468 63.200 -0.047 0.000 0.864 108 S HN 0.105 8.395 8.310 -0.033 0.000 0.494 109 G N 0.000 108.772 108.800 -0.047 0.000 5.446 109 G HA2 0.000 nan 3.960 nan 0.000 0.244 109 G HA3 0.000 3.946 3.960 -0.024 0.000 0.244 109 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 109 G HN 0.000 8.251 8.290 -0.064 0.000 0.925