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 1wik_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLKV LTNKASVMLF MKGNKQEAKC GFSKQILEIL NSTGVEYETF DATA SEQUENCE DILEDEEVRQ GLKTFSNWPT YPQLYVRGDL VGGLDIVKEL KDNGELLPIL DATA SEQUENCE KGESGPSSG 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 3.935 3.960 -0.041 0.000 0.244 1 G C 0.000 174.889 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 2 S N 3.869 119.563 115.700 -0.011 0.000 2.519 2 S HA -0.067 4.403 4.470 0.001 0.000 0.320 2 S C 0.362 174.960 174.600 -0.003 0.000 1.179 2 S CA 0.340 58.540 58.200 0.000 0.000 1.173 2 S CB 0.222 63.430 63.200 0.013 0.000 1.224 2 S HN 0.061 8.365 8.310 -0.010 0.000 0.542 3 S N 4.124 119.821 115.700 -0.004 0.000 2.571 3 S HA -0.134 4.330 4.470 -0.011 0.000 0.297 3 S C -0.157 174.445 174.600 0.002 0.000 1.234 3 S CA 0.717 58.914 58.200 -0.005 0.000 1.120 3 S CB 0.346 63.543 63.200 -0.004 0.000 0.923 3 S HN 0.046 8.354 8.310 -0.004 0.000 0.504 4 G N 3.837 112.638 108.800 0.002 0.000 2.801 4 G HA2 -0.199 3.766 3.960 0.009 0.000 0.648 4 G HA3 -0.199 3.769 3.960 0.014 0.000 0.648 4 G C -1.678 173.232 174.900 0.017 0.000 1.415 4 G CA -0.685 44.421 45.100 0.010 0.000 0.887 4 G HN -0.283 8.004 8.290 -0.004 0.000 0.627 5 S N -0.141 115.571 115.700 0.020 0.000 3.551 5 S HA -0.264 4.224 4.470 0.030 0.000 0.547 5 S C -1.261 173.350 174.600 0.017 0.000 0.699 5 S CA 0.565 58.783 58.200 0.030 0.000 1.399 5 S CB 0.258 63.490 63.200 0.053 0.000 0.922 5 S HN -0.059 8.262 8.310 0.017 0.000 0.818 6 S N 4.098 119.800 115.700 0.004 0.000 2.528 6 S HA 0.171 4.627 4.470 -0.023 0.000 0.303 6 S C -0.444 174.148 174.600 -0.013 0.000 1.123 6 S CA -0.258 57.933 58.200 -0.015 0.000 1.138 6 S CB -0.234 62.950 63.200 -0.027 0.000 0.984 6 S HN 0.193 8.506 8.310 0.006 0.000 0.474 7 G N 5.740 114.534 108.800 -0.011 0.000 4.314 7 G HA2 0.250 4.201 3.960 -0.015 0.000 0.249 7 G HA3 0.250 4.208 3.960 -0.004 0.000 0.249 7 G C -1.014 173.875 174.900 -0.019 0.000 3.443 7 G CA 0.108 45.201 45.100 -0.011 0.000 0.602 7 G HN 0.166 8.450 8.290 -0.009 0.000 0.241 8 L N 1.417 122.633 121.223 -0.011 0.000 2.185 8 L HA -0.194 4.119 4.340 -0.045 0.000 0.198 8 L C 0.946 177.812 176.870 -0.006 0.000 1.079 8 L CA 1.214 56.055 54.840 0.001 0.000 0.780 8 L CB 0.406 42.515 42.059 0.083 0.000 0.955 8 L HN 0.016 8.234 8.230 -0.020 0.000 0.462 9 K N -1.146 119.314 120.400 0.099 0.000 2.077 9 K HA -0.358 3.978 4.320 0.028 0.000 0.213 9 K C 1.860 178.447 176.600 -0.022 0.000 1.051 9 K CA 2.711 59.042 56.287 0.073 0.000 0.929 9 K CB -1.143 31.444 32.500 0.144 0.000 0.715 9 K HN -0.196 8.137 8.250 0.138 0.000 0.451 10 V N -0.668 119.238 119.914 -0.014 0.000 2.282 10 V HA -0.357 3.754 4.120 -0.014 0.000 0.249 10 V C 1.756 177.822 176.094 -0.046 0.000 1.057 10 V CA 3.147 65.433 62.300 -0.024 0.000 1.032 10 V CB -0.439 31.373 31.823 -0.018 0.000 0.645 10 V HN -0.308 7.889 8.190 -0.002 -0.008 0.447 11 L N -1.658 119.520 121.223 -0.075 0.000 1.971 11 L HA -0.312 3.941 4.340 -0.145 0.000 0.215 11 L C 2.212 179.087 176.870 0.008 0.000 1.072 11 L CA 2.879 57.654 54.840 -0.109 0.000 0.758 11 L CB -0.219 41.704 42.059 -0.228 0.000 0.889 11 L HN -0.642 7.460 8.230 -0.076 0.083 0.433 12 T N -4.441 110.087 114.554 -0.043 0.000 2.977 12 T HA -0.317 4.153 4.350 0.201 0.000 0.271 12 T C 0.434 175.119 174.700 -0.025 0.000 1.105 12 T CA 3.263 65.291 62.100 -0.119 0.000 1.116 12 T CB -0.311 68.069 68.868 -0.813 0.000 0.878 12 T HN 0.237 8.385 8.240 -0.154 0.000 0.509 13 N N -1.305 117.377 118.700 -0.030 0.000 2.338 13 N HA 0.163 4.914 4.740 0.019 0.000 0.251 13 N C -0.503 175.007 175.510 -0.000 0.000 1.199 13 N CA -0.583 52.466 53.050 -0.002 0.000 0.879 13 N CB 0.275 38.758 38.487 -0.006 0.000 1.159 13 N HN -0.267 7.957 8.380 -0.046 0.128 0.514 14 K N 0.325 120.721 120.400 -0.007 0.000 2.005 14 K HA -0.060 4.251 4.320 -0.015 0.000 0.206 14 K C -0.540 176.056 176.600 -0.006 0.000 1.044 14 K CA 1.884 58.161 56.287 -0.017 0.000 0.942 14 K CB 1.008 33.480 32.500 -0.045 0.000 0.727 14 K HN -0.057 8.028 8.250 -0.004 0.163 0.439 15 A N -3.099 119.723 122.820 0.002 0.000 2.356 15 A HA 0.279 4.602 4.320 0.004 0.000 0.323 15 A C -0.716 176.894 177.584 0.043 0.000 1.119 15 A CA -1.726 50.318 52.037 0.011 0.000 0.790 15 A CB 1.666 20.662 19.000 -0.006 0.000 1.273 15 A HN -0.172 7.982 8.150 0.005 0.000 0.452 16 S N 0.043 115.769 115.700 0.042 0.000 2.378 16 S HA -0.333 4.165 4.470 0.047 0.000 0.229 16 S C -0.143 174.509 174.600 0.086 0.000 1.052 16 S CA 3.667 61.901 58.200 0.056 0.000 1.084 16 S CB 0.284 63.515 63.200 0.050 0.000 0.950 16 S HN 0.219 8.546 8.310 0.028 0.000 0.440 17 V N -1.060 118.924 119.914 0.116 0.000 2.350 17 V HA 0.116 4.317 4.120 0.135 0.000 0.285 17 V C -1.858 174.350 176.094 0.191 0.000 1.014 17 V CA -1.118 61.275 62.300 0.155 0.000 0.831 17 V CB 0.943 32.867 31.823 0.168 0.000 1.000 17 V HN -0.862 7.398 8.190 0.116 0.000 0.433 18 M N 7.655 127.378 119.600 0.206 0.000 2.318 18 M HA 0.328 4.871 4.480 0.105 0.000 0.347 18 M C -2.498 173.962 176.300 0.267 0.000 1.175 18 M CA -1.729 53.695 55.300 0.207 0.000 1.075 18 M CB 2.618 35.419 32.600 0.336 0.000 1.614 18 M HN -0.208 8.218 8.290 0.228 0.000 0.456 19 L N 3.920 125.225 121.223 0.135 0.000 2.471 19 L HA 0.513 5.195 4.340 0.302 -0.160 0.263 19 L C -2.416 174.496 176.870 0.071 0.000 0.985 19 L CA -0.669 54.281 54.840 0.184 0.000 0.868 19 L CB 2.202 44.345 42.059 0.140 0.000 1.203 19 L HN 0.083 8.294 8.230 -0.031 0.000 0.429 20 F N 6.694 126.734 119.950 0.150 0.000 2.410 20 F HA 0.135 4.733 4.527 0.118 0.000 0.349 20 F C -0.881 174.786 175.800 -0.222 0.000 1.117 20 F CA -0.120 57.901 58.000 0.035 0.000 1.104 20 F CB 1.012 40.074 39.000 0.103 0.000 1.122 20 F HN -0.326 8.436 8.300 0.770 0.000 0.483 21 M N -0.109 119.439 119.600 -0.087 0.000 2.833 21 M HA 0.387 4.677 4.480 -0.317 0.000 0.270 21 M C -2.444 173.791 176.300 -0.109 0.000 1.209 21 M CA -0.633 54.580 55.300 -0.145 0.000 0.826 21 M CB 4.263 36.856 32.600 -0.012 0.000 1.657 21 M HN -0.156 8.113 8.290 -0.036 0.000 0.492 22 K N -1.113 119.242 120.400 -0.075 0.000 2.284 22 K HA 0.155 4.438 4.320 -0.062 0.000 0.287 22 K C -0.023 176.558 176.600 -0.032 0.000 1.081 22 K CA 0.341 56.599 56.287 -0.048 0.000 0.910 22 K CB -0.565 31.920 32.500 -0.024 0.000 1.088 22 K HN 0.186 8.402 8.250 -0.056 0.000 0.478 23 G N 4.686 113.460 108.800 -0.044 0.000 2.339 23 G HA2 -0.375 3.563 3.960 -0.036 0.000 0.209 23 G HA3 -0.375 3.670 3.960 -0.017 -0.095 0.209 23 G C -1.667 173.212 174.900 -0.035 0.000 1.015 23 G CA -0.138 44.943 45.100 -0.032 0.000 0.635 23 G HN 0.237 8.489 8.290 -0.064 0.000 0.499 24 N N -2.914 115.766 118.700 -0.033 0.000 6.114 24 N HA -0.431 4.302 4.740 -0.011 0.000 0.393 24 N C 0.364 175.877 175.510 0.006 0.000 0.998 24 N CA 0.836 53.872 53.050 -0.023 0.000 2.178 24 N CB -0.999 37.452 38.487 -0.061 0.000 0.678 24 N HN -0.238 8.058 8.380 -0.032 0.065 0.598 25 K N -0.428 119.989 120.400 0.029 0.000 2.207 25 K HA -0.486 3.882 4.320 0.079 0.000 0.208 25 K C 1.030 177.641 176.600 0.018 0.000 1.046 25 K CA 2.960 59.276 56.287 0.048 0.000 0.929 25 K CB -0.267 32.260 32.500 0.046 0.000 0.720 25 K HN 0.074 8.343 8.250 0.032 0.000 0.463 26 Q N -3.236 116.562 119.800 -0.005 0.000 1.975 26 Q HA -0.212 4.122 4.340 -0.010 0.000 0.205 26 Q C 1.081 177.079 176.000 -0.003 0.000 0.990 26 Q CA 1.990 57.786 55.803 -0.012 0.000 0.845 26 Q CB 0.365 29.087 28.738 -0.027 0.000 0.913 26 Q HN -0.036 8.197 8.270 -0.016 0.027 0.420 27 E N -1.202 118.994 120.200 -0.005 0.000 2.207 27 E HA 0.093 4.445 4.350 0.004 0.000 0.270 27 E C -1.951 174.655 176.600 0.011 0.000 0.927 27 E CA -0.875 55.526 56.400 0.001 0.000 0.799 27 E CB 2.116 31.812 29.700 -0.007 0.000 1.172 27 E HN 0.111 8.333 8.360 -0.013 0.131 0.404 28 A N 2.033 124.864 122.820 0.018 0.000 2.480 28 A HA 0.174 4.513 4.320 0.030 0.000 0.289 28 A C -0.454 177.149 177.584 0.031 0.000 1.044 28 A CA -0.525 51.530 52.037 0.030 0.000 0.761 28 A CB 1.791 20.814 19.000 0.038 0.000 1.289 28 A HN 0.179 8.338 8.150 0.016 0.000 0.401 29 K N 2.661 123.083 120.400 0.036 0.000 1.988 29 K HA -0.277 4.059 4.320 0.027 0.000 0.221 29 K C 0.159 176.784 176.600 0.042 0.000 1.053 29 K CA 2.747 59.057 56.287 0.038 0.000 0.959 29 K CB 0.270 32.797 32.500 0.045 0.000 0.728 29 K HN 0.868 9.141 8.250 0.038 0.000 0.447 30 C N -7.039 112.295 119.300 0.056 0.000 5.972 30 C HA -0.073 4.412 4.460 0.040 0.000 0.265 30 C C -1.884 173.143 174.990 0.061 0.000 0.598 30 C CA 0.141 59.188 59.018 0.050 0.000 2.364 30 C CB 1.274 29.038 27.740 0.041 0.000 1.677 30 C HN 0.255 8.528 8.230 0.072 0.000 0.322 31 G N -3.179 105.678 108.800 0.094 0.000 2.600 31 G HA2 0.254 4.255 3.960 0.068 0.000 0.303 31 G HA3 0.254 4.277 3.960 0.104 0.000 0.303 31 G C -0.706 174.336 174.900 0.236 0.000 1.253 31 G CA -0.580 44.588 45.100 0.113 0.000 0.974 31 G HN -0.535 7.818 8.290 0.106 0.000 0.483 32 F N -0.727 119.238 119.950 0.025 0.000 2.555 32 F HA -0.569 3.982 4.527 0.039 0.000 0.706 32 F C 0.730 176.554 175.800 0.040 0.000 0.486 32 F CA 3.060 61.082 58.000 0.038 0.000 0.722 32 F CB -0.097 38.931 39.000 0.046 0.000 1.605 32 F HN 0.218 8.539 8.300 0.035 0.000 0.268 33 S N -0.517 115.361 115.700 0.296 0.000 2.348 33 S HA -0.291 4.293 4.470 0.189 0.000 0.219 33 S C 1.201 175.865 174.600 0.107 0.000 1.033 33 S CA 3.382 61.683 58.200 0.168 0.000 0.974 33 S CB -0.064 63.198 63.200 0.103 0.000 0.868 33 S HN 0.418 8.847 8.310 0.286 0.053 0.459 34 K N 1.243 121.696 120.400 0.089 0.000 2.148 34 K HA -0.317 4.034 4.320 0.051 0.000 0.204 34 K C 1.834 178.454 176.600 0.032 0.000 1.050 34 K CA 3.146 59.466 56.287 0.055 0.000 0.942 34 K CB -0.504 32.025 32.500 0.049 0.000 0.724 34 K HN -0.207 8.104 8.250 0.102 0.000 0.446 35 Q N -1.060 118.763 119.800 0.039 0.000 1.935 35 Q HA -0.344 3.990 4.340 -0.010 0.000 0.212 35 Q C 2.107 178.093 176.000 -0.024 0.000 1.008 35 Q CA 3.518 59.321 55.803 -0.001 0.000 0.868 35 Q CB -0.715 28.009 28.738 -0.023 0.000 0.946 35 Q HN 0.024 8.327 8.270 0.072 0.010 0.418 36 I N -0.669 119.896 120.570 -0.008 0.000 2.147 36 I HA -0.520 3.618 4.170 -0.054 0.000 0.245 36 I C 1.647 177.704 176.117 -0.100 0.000 1.059 36 I CA 3.529 64.807 61.300 -0.036 0.000 1.320 36 I CB -0.054 37.955 38.000 0.014 0.000 1.021 36 I HN -0.798 7.430 8.210 0.029 0.000 0.415 37 L N -0.966 120.208 121.223 -0.081 0.000 1.944 37 L HA -0.617 3.537 4.340 -0.311 0.000 0.218 37 L C 1.853 178.613 176.870 -0.183 0.000 1.075 37 L CA 4.169 58.914 54.840 -0.158 0.000 0.767 37 L CB -0.630 41.419 42.059 -0.016 0.000 0.890 37 L HN -0.788 7.439 8.230 -0.019 -0.009 0.434 38 E N -1.633 118.522 120.200 -0.075 0.000 2.197 38 E HA -0.505 3.826 4.350 -0.031 0.000 0.205 38 E C 2.814 179.362 176.600 -0.087 0.000 1.029 38 E CA 3.467 59.835 56.400 -0.054 0.000 0.828 38 E CB -0.131 29.554 29.700 -0.025 0.000 0.737 38 E HN 0.223 8.455 8.360 -0.036 0.106 0.464 39 I N -0.005 120.500 120.570 -0.107 0.000 2.193 39 I HA -0.425 3.697 4.170 -0.079 0.000 0.240 39 I C 1.859 177.880 176.117 -0.161 0.000 1.084 39 I CA 4.141 65.376 61.300 -0.107 0.000 1.365 39 I CB -0.021 37.925 38.000 -0.090 0.000 1.064 39 I HN 0.081 8.123 8.210 -0.101 0.107 0.410 40 L N -1.524 119.538 121.223 -0.268 0.000 2.261 40 L HA -0.475 3.712 4.340 -0.255 0.000 0.216 40 L C 2.566 179.170 176.870 -0.444 0.000 1.114 40 L CA 2.923 57.513 54.840 -0.416 0.000 0.777 40 L CB -0.970 40.695 42.059 -0.656 0.000 0.910 40 L HN 0.704 8.583 8.230 -0.264 0.192 0.440 41 N N -1.097 117.399 118.700 -0.339 0.000 2.333 41 N HA -0.126 4.645 4.740 0.051 0.000 0.183 41 N C 2.305 177.807 175.510 -0.013 0.000 1.030 41 N CA 2.222 55.232 53.050 -0.067 0.000 0.867 41 N CB 0.462 38.980 38.487 0.052 0.000 1.027 41 N HN 0.380 8.344 8.380 -0.299 0.236 0.435 42 S N 0.756 116.432 115.700 -0.040 0.000 2.413 42 S HA -0.370 4.098 4.470 -0.004 0.000 0.237 42 S C 1.797 176.388 174.600 -0.016 0.000 1.044 42 S CA 3.041 61.229 58.200 -0.021 0.000 1.024 42 S CB -0.384 62.797 63.200 -0.032 0.000 0.829 42 S HN 0.709 8.836 8.310 -0.067 0.144 0.475 43 T N -3.204 111.332 114.554 -0.029 0.000 2.684 43 T HA -0.274 4.065 4.350 -0.018 0.000 0.267 43 T C 1.744 176.449 174.700 0.008 0.000 1.036 43 T CA 1.987 64.077 62.100 -0.016 0.000 1.148 43 T CB 0.542 69.393 68.868 -0.028 0.000 0.863 43 T HN -0.348 7.838 8.240 -0.056 0.020 0.436 44 G N 0.579 109.396 108.800 0.028 0.000 2.201 44 G HA2 -0.264 3.726 3.960 0.051 0.000 0.212 44 G HA3 -0.264 3.713 3.960 0.029 0.000 0.212 44 G C -0.262 174.673 174.900 0.058 0.000 0.994 44 G CA -0.142 44.984 45.100 0.042 0.000 0.644 44 G HN 0.162 8.377 8.290 0.034 0.095 0.508 45 V N -3.211 116.742 119.914 0.065 0.000 3.698 45 V HA 0.128 4.282 4.120 0.056 0.000 0.280 45 V C -0.867 175.306 176.094 0.132 0.000 0.995 45 V CA -0.858 61.488 62.300 0.077 0.000 1.000 45 V CB 0.879 32.739 31.823 0.061 0.000 1.248 45 V HN -0.871 7.288 8.190 0.050 0.061 0.429 46 E N -0.043 120.228 120.200 0.118 0.000 2.166 46 E HA 0.404 4.823 4.350 0.115 0.000 0.275 46 E C -1.730 174.981 176.600 0.184 0.000 0.941 46 E CA -0.657 55.810 56.400 0.112 0.000 0.784 46 E CB 1.276 30.999 29.700 0.038 0.000 1.115 46 E HN -0.003 8.410 8.360 0.088 0.000 0.399 47 Y N 0.270 120.571 120.300 0.003 0.000 2.705 47 Y HA 0.689 5.369 4.550 0.007 -0.126 0.332 47 Y C -2.275 173.620 175.900 -0.009 0.000 1.221 47 Y CA -1.542 56.559 58.100 0.003 0.000 1.059 47 Y CB 2.697 41.161 38.460 0.008 0.000 1.298 47 Y HN 0.181 8.410 8.280 -0.085 0.000 0.459 48 E N -2.746 117.446 120.200 -0.013 0.000 2.458 48 E HA 0.428 4.537 4.350 -0.402 0.000 0.278 48 E C -1.825 174.789 176.600 0.024 0.000 1.004 48 E CA -1.462 54.850 56.400 -0.146 0.000 0.823 48 E CB 5.074 34.706 29.700 -0.114 0.000 1.396 48 E HN 0.621 9.123 8.360 0.236 0.000 0.463 49 T N -3.602 110.927 114.554 -0.042 0.000 2.916 49 T HA 0.933 5.489 4.350 -0.060 -0.242 0.292 49 T C -1.659 173.007 174.700 -0.056 0.000 1.064 49 T CA -2.046 60.032 62.100 -0.038 0.000 1.011 49 T CB 2.791 71.673 68.868 0.023 0.000 1.152 49 T HN 0.037 8.229 8.240 -0.080 0.000 0.510 50 F N -0.343 119.417 119.950 -0.318 0.000 2.662 50 F HA 0.311 4.726 4.527 -0.186 0.000 0.312 50 F C -2.446 173.278 175.800 -0.127 0.000 1.113 50 F CA -1.180 56.655 58.000 -0.275 0.000 0.951 50 F CB 3.949 42.620 39.000 -0.549 0.000 1.344 50 F HN -0.526 7.713 8.300 -0.101 0.000 0.462 51 D N 0.237 120.041 120.400 -0.992 0.000 2.232 51 D HA 0.184 4.837 4.640 -0.306 -0.196 0.242 51 D C 0.016 176.057 176.300 -0.430 0.000 1.093 51 D CA -1.459 52.183 54.000 -0.597 0.000 0.845 51 D CB 0.600 41.078 40.800 -0.536 0.000 1.124 51 D HN 0.030 7.219 8.370 -1.969 0.000 0.467 52 I N -3.984 116.538 120.570 -0.081 0.000 3.854 52 I HA 0.188 4.516 4.170 0.265 0.000 0.312 52 I C -0.168 175.991 176.117 0.071 0.000 1.273 52 I CA 0.526 61.893 61.300 0.112 0.000 1.298 52 I CB 1.244 39.301 38.000 0.096 0.000 1.071 52 I HN -0.311 7.843 8.210 -0.094 0.000 0.428 53 L N -0.641 120.577 121.223 -0.008 0.000 2.062 53 L HA -0.185 4.178 4.340 0.038 0.000 0.202 53 L C 1.774 178.637 176.870 -0.012 0.000 1.079 53 L CA 3.235 58.076 54.840 0.002 0.000 0.755 53 L CB -0.654 41.397 42.059 -0.014 0.000 0.913 53 L HN -0.524 7.670 8.230 -0.059 0.000 0.445 54 E N -2.888 117.276 120.200 -0.060 0.000 2.136 54 E HA -0.332 3.995 4.350 -0.038 0.000 0.202 54 E C 0.981 177.567 176.600 -0.023 0.000 1.019 54 E CA 2.719 59.083 56.400 -0.060 0.000 0.819 54 E CB -0.173 29.459 29.700 -0.113 0.000 0.739 54 E HN -0.099 8.205 8.360 -0.093 0.000 0.458 55 D N -1.707 118.684 120.400 -0.014 0.000 2.505 55 D HA 0.193 4.870 4.640 0.061 0.000 0.242 55 D C -0.199 176.171 176.300 0.116 0.000 1.136 55 D CA -0.600 53.444 54.000 0.073 0.000 0.954 55 D CB -0.292 40.605 40.800 0.163 0.000 1.002 55 D HN -0.167 8.167 8.370 -0.063 -0.002 0.512 56 E N 2.677 122.927 120.200 0.083 0.000 2.049 56 E HA -0.515 3.896 4.350 0.102 0.000 0.198 56 E C 1.404 178.071 176.600 0.110 0.000 1.007 56 E CA 3.965 60.420 56.400 0.091 0.000 0.809 56 E CB 0.289 30.026 29.700 0.061 0.000 0.749 56 E HN -0.233 8.162 8.360 0.058 0.000 0.450 57 E N -1.835 118.423 120.200 0.096 0.000 2.108 57 E HA -0.350 4.043 4.350 0.072 0.000 0.203 57 E C 2.431 179.104 176.600 0.121 0.000 1.022 57 E CA 2.860 59.314 56.400 0.091 0.000 0.823 57 E CB -0.738 29.008 29.700 0.076 0.000 0.744 57 E HN 0.409 8.818 8.360 0.082 0.000 0.456 58 V N -0.806 119.213 119.914 0.175 0.000 2.295 58 V HA -0.467 3.755 4.120 0.170 0.000 0.246 58 V C 1.508 177.747 176.094 0.242 0.000 1.049 58 V CA 2.851 65.288 62.300 0.228 0.000 1.024 58 V CB -0.811 31.244 31.823 0.386 0.000 0.648 58 V HN -0.712 7.513 8.190 0.187 0.077 0.447 59 R N 0.055 120.710 120.500 0.258 0.000 2.154 59 R HA -0.510 4.083 4.340 0.421 0.000 0.236 59 R C 2.577 179.006 176.300 0.214 0.000 1.121 59 R CA 4.214 60.489 56.100 0.290 0.000 0.915 59 R CB -0.291 30.142 30.300 0.222 0.000 0.856 59 R HN -0.171 8.157 8.270 0.234 0.082 0.431 60 Q N -2.640 117.243 119.800 0.138 0.000 2.172 60 Q HA -0.154 4.228 4.340 0.070 0.000 0.200 60 Q C 2.790 178.841 176.000 0.086 0.000 0.964 60 Q CA 2.927 58.782 55.803 0.087 0.000 0.855 60 Q CB -0.207 28.567 28.738 0.060 0.000 0.918 60 Q HN -0.401 7.945 8.270 0.128 0.000 0.444 61 G N 0.084 108.944 108.800 0.100 0.000 2.448 61 G HA2 -0.236 3.756 3.960 0.053 0.000 0.219 61 G HA3 -0.236 3.831 3.960 0.079 -0.059 0.219 61 G C 0.220 175.199 174.900 0.132 0.000 1.127 61 G CA 1.849 47.001 45.100 0.086 0.000 0.766 61 G HN 0.327 8.486 8.290 0.114 0.199 0.552 62 L N 0.340 121.651 121.223 0.146 0.000 2.121 62 L HA -0.013 4.450 4.340 0.205 0.000 0.200 62 L C 1.650 178.598 176.870 0.129 0.000 1.077 62 L CA 2.195 57.122 54.840 0.146 0.000 0.766 62 L CB 0.348 42.461 42.059 0.089 0.000 0.931 62 L HN 0.159 8.267 8.230 0.155 0.215 0.452 63 K N -0.579 119.846 120.400 0.043 0.000 2.127 63 K HA -0.340 3.937 4.320 -0.072 0.000 0.208 63 K C 2.579 179.209 176.600 0.050 0.000 1.047 63 K CA 2.950 59.218 56.287 -0.031 0.000 0.927 63 K CB -1.180 31.252 32.500 -0.112 0.000 0.716 63 K HN -0.247 8.035 8.250 0.053 0.000 0.450 64 T N 1.220 115.823 114.554 0.081 0.000 2.995 64 T HA -0.222 4.166 4.350 0.063 0.000 0.269 64 T C 0.698 175.505 174.700 0.179 0.000 1.091 64 T CA 3.601 65.756 62.100 0.091 0.000 1.128 64 T CB -0.093 68.810 68.868 0.059 0.000 0.891 64 T HN 0.119 8.287 8.240 0.081 0.122 0.492 65 F N 1.076 121.032 119.950 0.011 0.000 2.188 65 F HA 0.155 4.689 4.527 0.012 0.000 0.289 65 F C 1.101 176.932 175.800 0.052 0.000 1.082 65 F CA 0.595 58.606 58.000 0.018 0.000 1.282 65 F CB 0.845 39.841 39.000 -0.007 0.000 1.060 65 F HN 0.064 8.346 8.300 0.289 0.191 0.493 66 S N -1.454 114.323 115.700 0.128 0.000 2.414 66 S HA -0.203 4.214 4.470 -0.090 0.000 0.227 66 S C 0.195 174.848 174.600 0.088 0.000 1.022 66 S CA 1.622 59.835 58.200 0.022 0.000 0.958 66 S CB 1.264 64.490 63.200 0.043 0.000 0.797 66 S HN 0.483 8.768 8.310 0.167 0.125 0.493 67 N N -1.561 117.205 118.700 0.110 0.000 2.815 67 N HA -0.351 4.533 4.740 0.066 -0.104 0.249 67 N C -2.094 173.503 175.510 0.145 0.000 1.114 67 N CA 1.325 54.434 53.050 0.099 0.000 0.717 67 N CB -1.654 36.894 38.487 0.101 0.000 1.074 67 N HN 0.183 8.496 8.380 0.109 0.132 0.555 68 W N -0.611 120.619 121.300 -0.118 0.000 2.258 68 W HA 0.426 5.019 4.660 -0.111 0.000 0.287 68 W C -3.045 173.317 176.519 -0.262 0.000 1.024 68 W CA -2.229 55.026 57.345 -0.151 0.000 1.377 68 W CB 1.590 30.963 29.460 -0.146 0.000 1.351 68 W HN -0.693 7.550 8.180 0.106 0.000 0.334 69 P HA 0.063 4.211 4.420 -0.454 0.000 0.245 69 P C -0.699 176.403 177.300 -0.331 0.000 1.212 69 P CA 0.318 63.217 63.100 -0.336 0.000 0.774 69 P CB 0.275 31.847 31.700 -0.215 0.000 0.999 70 T N 3.274 117.570 114.554 -0.430 0.000 4.309 70 T HA 0.016 4.283 4.350 -0.138 0.000 0.242 70 T C -1.336 173.528 174.700 0.273 0.000 1.142 70 T CA -0.403 61.558 62.100 -0.231 0.000 1.042 70 T CB -1.858 66.622 68.868 -0.646 0.000 1.366 70 T HN -0.105 7.583 8.240 -0.782 0.083 0.942 71 Y N 4.601 125.035 120.300 0.224 0.000 2.554 71 Y HA -0.226 4.510 4.550 0.311 0.000 0.353 71 Y C -0.244 175.814 175.900 0.263 0.000 1.269 71 Y CA -0.332 57.921 58.100 0.254 0.000 1.494 71 Y CB -1.136 37.428 38.460 0.174 0.000 1.365 71 Y HN -0.477 7.793 8.280 0.083 0.059 0.664 72 P HA 0.155 5.031 4.420 0.654 -0.063 0.297 72 P C -1.851 175.760 177.300 0.518 0.000 1.303 72 P CA -0.729 62.676 63.100 0.508 0.000 0.753 72 P CB 1.489 33.351 31.700 0.271 0.000 1.281 73 Q N -4.077 116.004 119.800 0.468 0.000 2.315 73 Q HA 0.434 4.902 4.340 -0.031 -0.147 0.273 73 Q C -1.747 174.280 176.000 0.046 0.000 1.053 73 Q CA -0.681 55.208 55.803 0.142 0.000 0.817 73 Q CB 4.753 33.556 28.738 0.109 0.000 1.326 73 Q HN -0.269 8.292 8.270 0.485 0.000 0.423 74 L N 3.317 124.418 121.223 -0.203 0.000 2.322 74 L HA 0.720 5.308 4.340 0.105 -0.185 0.281 74 L C -2.465 174.219 176.870 -0.310 0.000 1.014 74 L CA -1.764 53.010 54.840 -0.109 0.000 0.815 74 L CB 3.457 45.471 42.059 -0.075 0.000 1.247 74 L HN 0.586 8.620 8.230 -0.326 0.000 0.421 75 Y N 4.642 124.981 120.300 0.064 0.000 2.341 75 Y HA 0.163 4.688 4.550 -0.042 0.000 0.338 75 Y C -1.372 174.538 175.900 0.017 0.000 0.965 75 Y CA -0.776 57.333 58.100 0.014 0.000 1.108 75 Y CB 2.498 40.986 38.460 0.047 0.000 1.180 75 Y HN -0.405 8.070 8.280 0.326 0.000 0.458 76 V N 0.607 120.590 119.914 0.114 0.000 2.841 76 V HA 0.436 4.609 4.120 0.088 0.000 0.310 76 V C 0.440 176.565 176.094 0.052 0.000 1.090 76 V CA -2.067 60.275 62.300 0.069 0.000 0.930 76 V CB 3.058 34.895 31.823 0.023 0.000 1.014 76 V HN -0.371 7.862 8.190 0.071 0.000 0.425 77 R N 4.925 125.452 120.500 0.044 0.000 1.207 77 R HA -0.438 3.918 4.340 0.027 0.000 0.017 77 R C -0.295 176.026 176.300 0.034 0.000 0.961 77 R CA 2.898 59.016 56.100 0.030 0.000 1.977 77 R CB -0.616 29.694 30.300 0.016 0.000 0.138 77 R HN 1.038 9.336 8.270 0.047 0.000 0.729 78 G N -1.317 107.505 108.800 0.037 0.000 4.094 78 G HA2 0.001 3.979 3.960 0.029 0.000 0.177 78 G HA3 0.001 3.975 3.960 0.022 0.000 0.177 78 G C -1.467 173.450 174.900 0.028 0.000 1.135 78 G CA 0.008 45.126 45.100 0.030 0.000 0.922 78 G HN 0.330 8.601 8.290 0.035 0.040 0.533 79 D N 0.741 121.150 120.400 0.015 0.000 2.304 79 D HA -0.011 4.615 4.640 -0.024 0.000 0.247 79 D C -0.228 176.060 176.300 -0.021 0.000 1.089 79 D CA -0.704 53.288 54.000 -0.012 0.000 0.910 79 D CB 0.936 41.721 40.800 -0.026 0.000 1.199 79 D HN -0.498 7.879 8.370 0.011 0.000 0.426 80 L N 1.663 122.840 121.223 -0.077 0.000 2.499 80 L HA -0.220 3.934 4.340 -0.310 0.000 0.273 80 L C -0.294 176.420 176.870 -0.261 0.000 1.195 80 L CA 1.080 55.776 54.840 -0.242 0.000 0.882 80 L CB 0.525 42.405 42.059 -0.298 0.000 1.133 80 L HN 0.035 8.216 8.230 -0.082 0.000 0.483 81 V N 6.978 126.701 119.914 -0.318 0.000 2.256 81 V HA 0.006 4.012 4.120 -0.191 0.000 0.240 81 V C 0.670 176.553 176.094 -0.352 0.000 1.036 81 V CA 0.919 63.064 62.300 -0.258 0.000 1.008 81 V CB 0.670 32.375 31.823 -0.197 0.000 0.648 81 V HN 0.532 8.478 8.190 -0.407 0.000 0.453 82 G N -4.808 103.709 108.800 -0.471 0.000 2.345 82 G HA2 -0.112 3.286 3.960 -0.936 0.000 0.285 82 G HA3 -0.112 3.502 3.960 -0.577 0.000 0.285 82 G C -2.573 171.969 174.900 -0.596 0.000 1.297 82 G CA -0.428 44.271 45.100 -0.668 0.000 0.875 82 G HN -0.845 7.161 8.290 -0.474 0.000 0.506 83 G N -3.472 104.955 108.800 -0.621 0.000 2.613 83 G HA2 0.436 4.461 3.960 -0.120 0.000 0.303 83 G HA3 0.436 4.389 3.960 -0.012 0.000 0.303 83 G C 0.069 174.929 174.900 -0.068 0.000 1.312 83 G CA -2.231 42.748 45.100 -0.202 0.000 1.036 83 G HN -0.215 7.596 8.290 -0.798 0.000 0.513 84 L N 1.332 122.591 121.223 0.060 0.000 1.991 84 L HA -0.337 3.996 4.340 -0.012 0.000 0.221 84 L C 1.388 178.237 176.870 -0.035 0.000 1.079 84 L CA 3.666 58.514 54.840 0.013 0.000 0.778 84 L CB -0.559 41.520 42.059 0.035 0.000 0.893 84 L HN 0.517 8.848 8.230 0.168 0.000 0.437 85 D N -2.216 118.182 120.400 -0.002 0.000 2.170 85 D HA -0.362 4.249 4.640 -0.048 0.000 0.193 85 D C 2.612 178.885 176.300 -0.046 0.000 1.004 85 D CA 3.381 57.373 54.000 -0.014 0.000 0.860 85 D CB -0.348 40.491 40.800 0.065 0.000 0.931 85 D HN 0.158 8.568 8.370 0.067 0.000 0.448 86 I N -0.397 120.121 120.570 -0.087 0.000 2.141 86 I HA -0.399 3.707 4.170 -0.106 0.000 0.236 86 I C 1.660 177.708 176.117 -0.114 0.000 1.071 86 I CA 3.660 64.879 61.300 -0.135 0.000 1.345 86 I CB 0.378 38.225 38.000 -0.256 0.000 1.066 86 I HN -0.344 7.699 8.210 -0.096 0.109 0.406 87 V N 0.554 120.396 119.914 -0.120 0.000 2.222 87 V HA -0.648 3.410 4.120 -0.103 0.000 0.252 87 V C 2.169 178.216 176.094 -0.078 0.000 1.060 87 V CA 4.008 66.250 62.300 -0.098 0.000 1.027 87 V CB -1.383 30.388 31.823 -0.087 0.000 0.644 87 V HN 0.452 8.442 8.190 -0.138 0.117 0.448 88 K N -1.462 118.894 120.400 -0.073 0.000 2.059 88 K HA -0.470 3.811 4.320 -0.065 0.000 0.212 88 K C 2.231 178.796 176.600 -0.059 0.000 1.050 88 K CA 3.538 59.785 56.287 -0.066 0.000 0.927 88 K CB -0.491 31.966 32.500 -0.072 0.000 0.714 88 K HN 0.421 8.516 8.250 -0.072 0.112 0.447 89 E N -0.866 119.298 120.200 -0.060 0.000 2.035 89 E HA -0.335 3.989 4.350 -0.045 0.000 0.204 89 E C 2.305 178.875 176.600 -0.049 0.000 1.025 89 E CA 3.004 59.373 56.400 -0.051 0.000 0.835 89 E CB -0.665 29.002 29.700 -0.054 0.000 0.764 89 E HN -0.620 7.619 8.360 -0.065 0.082 0.457 90 L N -1.236 119.953 121.223 -0.057 0.000 1.956 90 L HA -0.399 3.914 4.340 -0.045 0.000 0.216 90 L C 2.267 179.110 176.870 -0.044 0.000 1.073 90 L CA 3.045 57.855 54.840 -0.051 0.000 0.762 90 L CB -1.605 40.420 42.059 -0.058 0.000 0.889 90 L HN -0.236 7.954 8.230 -0.067 0.000 0.433 91 K N -0.465 119.906 120.400 -0.048 0.000 2.032 91 K HA -0.509 3.787 4.320 -0.039 0.000 0.218 91 K C 2.571 179.149 176.600 -0.037 0.000 1.054 91 K CA 3.326 59.587 56.287 -0.043 0.000 0.941 91 K CB -0.516 31.954 32.500 -0.050 0.000 0.720 91 K HN -0.313 7.904 8.250 -0.055 0.000 0.449 92 D N -1.752 118.624 120.400 -0.039 0.000 2.127 92 D HA -0.285 4.336 4.640 -0.032 0.000 0.190 92 D C 2.580 178.863 176.300 -0.028 0.000 1.000 92 D CA 2.661 56.641 54.000 -0.033 0.000 0.839 92 D CB -0.064 40.715 40.800 -0.035 0.000 0.955 92 D HN 0.419 8.639 8.370 -0.044 0.123 0.446 93 N N -2.253 116.429 118.700 -0.029 0.000 2.094 93 N HA -0.253 4.474 4.740 -0.022 0.000 0.191 93 N C 1.503 177.000 175.510 -0.023 0.000 1.023 93 N CA 1.223 54.258 53.050 -0.025 0.000 0.857 93 N CB 0.785 39.256 38.487 -0.027 0.000 1.013 93 N HN 0.161 8.411 8.380 -0.033 0.110 0.426 94 G N -3.050 105.735 108.800 -0.025 0.000 2.226 94 G HA2 -0.285 3.740 3.960 -0.023 0.000 0.176 94 G HA3 -0.285 3.664 3.960 -0.019 0.000 0.176 94 G C -1.244 173.643 174.900 -0.021 0.000 1.042 94 G CA -0.120 44.967 45.100 -0.022 0.000 0.732 94 G HN 0.312 8.373 8.290 -0.029 0.212 0.494 95 E N -1.670 118.516 120.200 -0.025 0.000 4.120 95 E HA 0.086 4.424 4.350 -0.020 0.000 0.202 95 E C -1.218 175.365 176.600 -0.028 0.000 1.067 95 E CA -0.290 56.096 56.400 -0.024 0.000 1.424 95 E CB 0.924 30.610 29.700 -0.024 0.000 1.164 95 E HN -0.347 7.885 8.360 -0.029 0.111 0.439 96 L N -1.446 119.760 121.223 -0.028 0.000 2.600 96 L HA 0.022 4.342 4.340 -0.034 0.000 0.213 96 L C 0.389 177.246 176.870 -0.022 0.000 1.045 96 L CA 2.041 56.863 54.840 -0.031 0.000 0.863 96 L CB 0.545 42.580 42.059 -0.041 0.000 1.189 96 L HN -0.364 7.850 8.230 -0.025 0.000 0.484 97 L N 0.274 121.486 121.223 -0.018 0.000 2.013 97 L HA -0.177 4.158 4.340 -0.008 0.000 0.212 97 L C -1.356 175.511 176.870 -0.005 0.000 1.073 97 L CA 4.858 59.692 54.840 -0.010 0.000 0.753 97 L CB -2.609 39.445 42.059 -0.008 0.000 0.890 97 L HN 0.097 8.315 8.230 -0.020 0.000 0.432 98 P HA 0.015 4.434 4.420 -0.002 0.000 0.229 98 P C 1.313 178.610 177.300 -0.006 0.000 1.160 98 P CA 2.080 65.177 63.100 -0.006 0.000 0.777 98 P CB -0.621 31.074 31.700 -0.008 0.000 0.814 99 I N -2.091 118.472 120.570 -0.010 0.000 2.585 99 I HA -0.188 3.976 4.170 -0.010 0.000 0.254 99 I C 1.343 177.458 176.117 -0.004 0.000 1.129 99 I CA 1.735 63.028 61.300 -0.012 0.000 1.455 99 I CB -0.388 37.598 38.000 -0.023 0.000 1.111 99 I HN -0.480 7.523 8.210 -0.014 0.199 0.433 100 L N -1.142 120.081 121.223 -0.001 0.000 2.049 100 L HA -0.316 4.034 4.340 0.016 0.000 0.203 100 L C 2.098 178.980 176.870 0.019 0.000 1.074 100 L CA 1.610 56.457 54.840 0.012 0.000 0.749 100 L CB -0.776 41.289 42.059 0.011 0.000 0.907 100 L HN 0.385 8.415 8.230 -0.006 0.196 0.439 101 K N -2.324 118.085 120.400 0.015 0.000 2.001 101 K HA -0.319 4.014 4.320 0.022 0.000 0.223 101 K C 0.859 177.468 176.600 0.016 0.000 1.055 101 K CA 2.075 58.371 56.287 0.016 0.000 0.965 101 K CB 0.346 32.853 32.500 0.011 0.000 0.730 101 K HN 0.175 8.431 8.250 0.010 0.000 0.449 102 G N -1.155 107.651 108.800 0.011 0.000 2.698 102 G HA2 -0.289 3.676 3.960 0.008 0.000 0.360 102 G HA3 -0.289 3.679 3.960 0.013 0.000 0.360 102 G C -0.774 174.131 174.900 0.007 0.000 1.005 102 G CA -0.683 44.423 45.100 0.010 0.000 1.293 102 G HN -0.397 7.898 8.290 0.007 0.000 0.590 103 E N 2.522 122.725 120.200 0.004 0.000 2.413 103 E HA -0.072 4.280 4.350 0.004 0.000 0.263 103 E C -0.965 175.637 176.600 0.004 0.000 1.015 103 E CA 0.878 57.280 56.400 0.003 0.000 0.916 103 E CB 1.092 30.793 29.700 0.001 0.000 0.947 103 E HN 0.210 8.572 8.360 0.003 0.000 0.440 104 S N 0.220 115.922 115.700 0.004 0.000 2.580 104 S HA 0.078 4.550 4.470 0.003 0.000 0.281 104 S C -1.368 173.234 174.600 0.003 0.000 1.129 104 S CA -0.315 57.888 58.200 0.004 0.000 0.862 104 S CB 1.103 64.306 63.200 0.005 0.000 1.090 104 S HN -0.000 8.312 8.310 0.003 0.000 0.451 105 G N 3.093 111.895 108.800 0.003 0.000 2.856 105 G HA2 -0.107 3.854 3.960 0.002 0.000 0.674 105 G HA3 -0.107 3.854 3.960 0.003 0.000 0.674 105 G C -2.851 172.050 174.900 0.002 0.000 1.519 105 G CA -0.820 44.282 45.100 0.003 0.000 0.940 105 G HN -0.211 8.081 8.290 0.003 0.000 0.564 106 P HA 0.262 4.682 4.420 0.001 0.000 0.274 106 P C -0.688 176.613 177.300 0.001 0.000 1.246 106 P CA -0.921 62.179 63.100 0.001 0.000 0.795 106 P CB 1.135 32.836 31.700 0.001 0.000 1.006 107 S N 0.138 115.838 115.700 0.001 0.000 2.527 107 S HA -0.040 4.431 4.470 0.001 0.000 0.225 107 S C 0.760 175.360 174.600 0.001 0.000 1.046 107 S CA 1.193 59.394 58.200 0.001 0.000 0.929 107 S CB 0.489 63.690 63.200 0.001 0.000 0.851 107 S HN 0.145 8.456 8.310 0.001 0.000 0.565 108 S N -0.125 115.576 115.700 0.001 0.000 2.438 108 S HA 0.282 4.752 4.470 0.001 0.000 0.220 108 S C 0.632 175.232 174.600 0.001 0.000 1.045 108 S CA 0.176 58.377 58.200 0.001 0.000 0.940 108 S CB 1.118 64.318 63.200 0.000 0.000 0.863 108 S HN 0.120 8.430 8.310 0.001 0.000 0.539 109 G N 0.000 108.800 108.800 0.001 0.000 5.446 109 G HA2 0.000 nan 3.960 nan 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 109 G CA 0.000 45.100 45.100 0.001 0.000 0.502 109 G HN 0.000 8.290 8.290 0.000 0.000 0.925