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 1wjq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVKP PHGFQKKMKL EVVDKRNPMF IRVATVADTD DHRVKVHFDG DATA SEQUENCE WNNCYDYWID ADSPDIHPVG WCSKTGHPLQ PPLSPLELME ASEHGGCSTP DATA SEQUENCE GSGPSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.671 116.372 115.700 0.001 0.000 3.486 2 S HA -0.215 4.256 4.470 0.001 0.000 0.371 2 S C -1.081 173.520 174.600 0.001 0.000 1.001 2 S CA 0.310 58.511 58.200 0.001 0.000 1.164 2 S CB 0.059 63.259 63.200 0.001 0.000 0.911 2 S HN -0.213 8.098 8.310 0.001 0.000 0.472 3 S N 1.027 116.727 115.700 0.001 0.000 2.622 3 S HA 0.078 4.549 4.470 0.001 0.000 0.283 3 S C 0.141 174.741 174.600 0.000 0.000 1.197 3 S CA -0.098 58.103 58.200 0.001 0.000 1.146 3 S CB -0.375 62.825 63.200 0.001 0.000 1.007 3 S HN -0.162 8.138 8.310 0.001 0.010 0.478 4 G N 5.183 113.983 108.800 0.000 0.000 2.250 4 G HA2 -0.026 3.934 3.960 0.000 0.000 0.196 4 G HA3 -0.026 3.934 3.960 0.000 0.000 0.196 4 G C -1.600 173.300 174.900 -0.000 0.000 1.308 4 G CA -0.457 44.643 45.100 0.000 0.000 1.207 4 G HN 0.185 8.475 8.290 0.000 0.000 0.505 5 S N -0.332 115.368 115.700 -0.000 0.000 2.547 5 S HA 0.267 4.736 4.470 -0.000 0.000 0.270 5 S C -1.931 172.668 174.600 -0.001 0.000 1.150 5 S CA -0.378 57.821 58.200 -0.000 0.000 0.850 5 S CB 1.008 64.208 63.200 -0.000 0.000 1.118 5 S HN 0.289 8.599 8.310 -0.000 0.000 0.461 6 S N 2.344 118.043 115.700 -0.001 0.000 2.614 6 S HA 0.117 4.585 4.470 -0.002 0.000 0.259 6 S C -0.946 173.652 174.600 -0.003 0.000 1.118 6 S CA 0.046 58.245 58.200 -0.002 0.000 1.065 6 S CB 1.105 64.304 63.200 -0.002 0.000 1.121 6 S HN 0.181 8.490 8.310 -0.001 0.000 0.458 7 G N 3.706 112.504 108.800 -0.003 0.000 2.415 7 G HA2 0.489 4.446 3.960 -0.004 0.000 0.327 7 G HA3 0.489 4.447 3.960 -0.003 0.000 0.327 7 G C -1.559 173.337 174.900 -0.005 0.000 1.182 7 G CA -0.109 44.989 45.100 -0.004 0.000 0.924 7 G HN 0.204 8.492 8.290 -0.003 0.000 0.470 8 V N -1.952 117.958 119.914 -0.007 0.000 3.206 8 V HA 0.490 4.605 4.120 -0.009 0.000 0.305 8 V C -1.596 174.490 176.094 -0.013 0.000 1.257 8 V CA -1.664 60.629 62.300 -0.011 0.000 1.057 8 V CB 2.078 33.893 31.823 -0.014 0.000 1.075 8 V HN -0.182 8.004 8.190 -0.007 0.000 0.443 9 K N 2.313 122.703 120.400 -0.017 0.000 2.207 9 K HA 0.469 4.780 4.320 -0.015 0.000 0.255 9 K C -2.291 174.286 176.600 -0.037 0.000 0.941 9 K CA -1.695 54.581 56.287 -0.019 0.000 0.825 9 K CB 0.379 32.873 32.500 -0.011 0.000 1.119 9 K HN 0.074 8.313 8.250 -0.018 0.000 0.430 10 P HA 0.272 4.628 4.420 -0.106 0.000 0.271 10 P C -1.355 175.874 177.300 -0.119 0.000 1.218 10 P CA -0.993 62.055 63.100 -0.087 0.000 0.780 10 P CB -0.092 31.573 31.700 -0.058 0.000 0.901 11 P HA -0.081 4.260 4.420 -0.131 0.000 0.215 11 P C -0.118 177.105 177.300 -0.128 0.000 1.157 11 P CA 1.863 64.819 63.100 -0.240 0.000 0.859 11 P CB 0.584 32.057 31.700 -0.378 0.000 0.786 12 H N -4.170 114.957 119.070 0.095 0.000 2.545 12 H HA 0.306 4.941 4.556 0.132 0.000 0.251 12 H C -0.073 175.396 175.328 0.234 0.000 0.934 12 H CA -0.573 55.568 56.048 0.155 0.000 1.116 12 H CB 1.321 31.164 29.762 0.134 0.000 1.439 12 H HN -0.034 7.676 8.280 -0.949 0.000 0.445 13 G N -0.354 108.662 108.800 0.359 0.000 2.207 13 G HA2 -0.186 3.840 3.960 0.109 0.000 0.193 13 G HA3 -0.186 3.921 3.960 0.245 0.000 0.193 13 G C -1.053 174.028 174.900 0.302 0.000 1.050 13 G CA -0.371 44.897 45.100 0.280 0.000 0.780 13 G HN -0.060 8.274 8.290 0.074 0.000 0.504 14 F N -0.763 119.372 119.950 0.308 0.000 2.611 14 F HA 0.335 4.951 4.527 0.148 0.000 0.324 14 F C -1.062 174.840 175.800 0.170 0.000 1.061 14 F CA -1.076 57.071 58.000 0.244 0.000 0.954 14 F CB 3.997 43.154 39.000 0.262 0.000 1.301 14 F HN -0.889 7.842 8.300 0.717 0.000 0.482 15 Q N -0.836 119.121 119.800 0.262 0.000 2.496 15 Q HA 0.305 4.742 4.340 0.161 0.000 0.286 15 Q C -1.243 174.846 176.000 0.149 0.000 1.103 15 Q CA -1.484 54.414 55.803 0.159 0.000 0.813 15 Q CB 4.359 33.139 28.738 0.071 0.000 1.444 15 Q HN -0.089 8.318 8.270 0.229 0.000 0.443 16 K N 0.108 120.568 120.400 0.100 0.000 2.095 16 K HA 0.063 4.568 4.320 0.080 -0.137 0.252 16 K C 0.031 176.656 176.600 0.041 0.000 0.977 16 K CA -0.380 55.950 56.287 0.071 0.000 0.900 16 K CB 1.169 33.705 32.500 0.061 0.000 1.060 16 K HN 0.133 8.434 8.250 0.085 0.000 0.449 17 K N -3.546 116.867 120.400 0.021 0.000 3.160 17 K HA -0.473 3.844 4.320 -0.006 0.000 0.280 17 K C -1.256 175.351 176.600 0.012 0.000 1.154 17 K CA 1.240 57.532 56.287 0.007 0.000 0.822 17 K CB -2.406 30.097 32.500 0.005 0.000 1.239 17 K HN 0.714 8.878 8.250 0.016 0.096 0.489 18 M N -4.504 115.110 119.600 0.022 0.000 2.861 18 M HA 0.322 4.808 4.480 0.010 0.000 0.294 18 M C -1.785 174.523 176.300 0.013 0.000 1.185 18 M CA -0.195 55.116 55.300 0.018 0.000 0.809 18 M CB 3.207 35.821 32.600 0.023 0.000 1.722 18 M HN -0.673 7.607 8.290 0.033 0.030 0.496 19 K N -1.117 119.286 120.400 0.005 0.000 2.328 19 K HA 1.129 5.693 4.320 -0.016 -0.253 0.246 19 K C -0.680 175.918 176.600 -0.004 0.000 0.955 19 K CA -1.748 54.535 56.287 -0.007 0.000 0.817 19 K CB 2.600 35.095 32.500 -0.008 0.000 1.208 19 K HN -0.038 8.213 8.250 0.001 0.000 0.432 20 L N -3.164 118.047 121.223 -0.021 0.000 2.643 20 L HA 0.367 4.718 4.340 0.019 0.000 0.256 20 L C -1.957 174.882 176.870 -0.051 0.000 0.931 20 L CA 0.162 55.004 54.840 0.004 0.000 0.895 20 L CB 3.540 45.649 42.059 0.083 0.000 1.430 20 L HN -0.063 8.132 8.230 -0.059 0.000 0.419 21 E N 2.526 122.722 120.200 -0.006 0.000 2.180 21 E HA 0.205 4.671 4.350 -0.113 -0.183 0.283 21 E C -1.056 175.491 176.600 -0.090 0.000 1.061 21 E CA -0.259 56.111 56.400 -0.049 0.000 0.861 21 E CB 0.501 30.226 29.700 0.040 0.000 1.056 21 E HN 0.036 8.428 8.360 0.053 0.000 0.407 22 V N 5.366 125.178 119.914 -0.170 0.000 2.547 22 V HA 0.134 4.202 4.120 -0.088 0.000 0.299 22 V C -1.322 174.769 176.094 -0.004 0.000 1.040 22 V CA -1.488 60.757 62.300 -0.091 0.000 0.913 22 V CB 2.580 34.363 31.823 -0.065 0.000 0.992 22 V HN 0.227 8.251 8.190 -0.276 0.000 0.449 23 V N 5.875 125.788 119.914 -0.002 0.000 2.408 23 V HA -0.083 4.172 4.120 0.001 -0.135 0.267 23 V C -0.589 175.551 176.094 0.076 0.000 1.047 23 V CA -0.233 62.073 62.300 0.010 0.000 0.937 23 V CB 0.275 32.071 31.823 -0.044 0.000 0.999 23 V HN 0.155 8.317 8.190 -0.047 0.000 0.472 24 D N 8.459 128.915 120.400 0.095 0.000 2.479 24 D HA -0.272 4.372 4.640 0.007 0.000 0.257 24 D C 1.252 177.521 176.300 -0.052 0.000 1.230 24 D CA 1.125 55.129 54.000 0.008 0.000 0.912 24 D CB 0.502 41.274 40.800 -0.047 0.000 1.130 24 D HN -0.233 8.204 8.370 0.113 0.000 0.515 25 K N 7.682 128.006 120.400 -0.127 0.000 2.032 25 K HA -0.371 3.867 4.320 -0.136 0.000 0.218 25 K C 1.095 177.624 176.600 -0.119 0.000 1.054 25 K CA 2.532 58.717 56.287 -0.170 0.000 0.941 25 K CB -0.824 31.481 32.500 -0.324 0.000 0.720 25 K HN 0.435 8.598 8.250 -0.146 0.000 0.449 26 R N -3.385 117.038 120.500 -0.128 0.000 2.159 26 R HA -0.172 4.118 4.340 -0.084 0.000 0.237 26 R C -0.102 176.153 176.300 -0.076 0.000 1.131 26 R CA 1.190 57.233 56.100 -0.095 0.000 0.982 26 R CB -0.465 29.780 30.300 -0.092 0.000 0.868 26 R HN 0.425 8.600 8.270 -0.158 0.000 0.453 27 N N -0.295 118.364 118.700 -0.070 0.000 2.682 27 N HA 0.401 5.150 4.740 0.016 0.000 0.252 27 N C -1.852 173.725 175.510 0.111 0.000 1.081 27 N CA -2.792 50.258 53.050 0.000 0.000 0.844 27 N CB 0.991 39.372 38.487 -0.176 0.000 1.167 27 N HN -0.564 7.616 8.380 -0.084 0.150 0.523 28 P HA -0.095 4.347 4.420 0.036 0.000 0.234 28 P C -1.049 176.299 177.300 0.079 0.000 1.167 28 P CA 1.114 64.252 63.100 0.063 0.000 0.763 28 P CB 0.243 31.966 31.700 0.037 0.000 0.835 29 M N -3.111 116.596 119.600 0.179 0.000 2.419 29 M HA 0.209 4.642 4.480 -0.079 0.000 0.252 29 M C -0.747 175.473 176.300 -0.133 0.000 1.143 29 M CA -1.231 54.087 55.300 0.030 0.000 0.985 29 M CB -0.390 32.229 32.600 0.032 0.000 1.489 29 M HN -0.285 8.105 8.290 0.301 0.081 0.484 30 F N -0.485 119.438 119.950 -0.045 0.000 2.547 30 F HA 0.255 4.776 4.527 -0.011 0.000 0.316 30 F C -1.990 173.793 175.800 -0.027 0.000 1.121 30 F CA -1.024 56.964 58.000 -0.021 0.000 0.911 30 F CB 3.311 42.311 39.000 0.001 0.000 1.179 30 F HN -0.516 7.813 8.300 0.332 0.170 0.443 31 I N 0.997 121.635 120.570 0.113 0.000 2.608 31 I HA 0.609 4.965 4.170 0.047 -0.158 0.295 31 I C -1.402 174.759 176.117 0.073 0.000 1.049 31 I CA -1.041 60.285 61.300 0.043 0.000 1.063 31 I CB 3.968 41.918 38.000 -0.084 0.000 1.248 31 I HN 0.460 8.724 8.210 0.090 0.000 0.424 32 R N 1.452 121.958 120.500 0.011 0.000 2.817 32 R HA 0.601 5.075 4.340 0.029 -0.117 0.268 32 R C -1.393 174.773 176.300 -0.222 0.000 1.027 32 R CA -1.721 54.358 56.100 -0.034 0.000 0.928 32 R CB 4.271 34.602 30.300 0.052 0.000 1.228 32 R HN -0.011 8.242 8.270 -0.029 0.000 0.469 33 V N -0.461 119.345 119.914 -0.181 0.000 2.963 33 V HA -0.130 3.887 4.120 -0.173 0.000 0.306 33 V C -0.904 174.910 176.094 -0.466 0.000 1.077 33 V CA 0.946 63.115 62.300 -0.218 0.000 1.124 33 V CB -0.102 31.667 31.823 -0.089 0.000 0.987 33 V HN 0.523 8.667 8.190 -0.075 0.000 0.487 34 A N 4.057 126.651 122.820 -0.377 0.000 2.569 34 A HA 0.537 4.628 4.320 -0.566 -0.110 0.290 34 A C -2.256 175.234 177.584 -0.156 0.000 1.136 34 A CA -1.254 50.521 52.037 -0.436 0.000 0.710 34 A CB 4.004 22.675 19.000 -0.548 0.000 1.303 34 A HN 0.002 8.014 8.150 -0.231 0.000 0.413 35 T N 1.517 116.030 114.554 -0.068 0.000 2.965 35 T HA 0.616 5.225 4.350 -0.004 -0.261 0.306 35 T C -0.327 174.374 174.700 0.001 0.000 0.991 35 T CA -0.774 61.332 62.100 0.010 0.000 1.001 35 T CB 2.010 70.924 68.868 0.076 0.000 0.984 35 T HN 0.128 8.219 8.240 -0.084 0.098 0.446 36 V N 8.919 128.838 119.914 0.009 0.000 2.416 36 V HA -0.292 3.949 4.120 -0.025 -0.136 0.267 36 V C -0.240 175.846 176.094 -0.014 0.000 1.007 36 V CA 0.247 62.554 62.300 0.012 0.000 1.102 36 V CB -2.076 29.804 31.823 0.094 0.000 1.035 36 V HN 0.025 8.229 8.190 0.025 0.000 0.473 37 A N 9.594 132.371 122.820 -0.070 0.000 1.861 37 A HA -0.040 4.238 4.320 -0.070 0.000 0.212 37 A C -0.296 177.262 177.584 -0.043 0.000 1.199 37 A CA 1.908 53.894 52.037 -0.085 0.000 0.613 37 A CB 0.499 19.414 19.000 -0.142 0.000 0.846 37 A HN 0.332 8.417 8.150 -0.108 0.000 0.446 38 D N -2.064 118.297 120.400 -0.065 0.000 2.896 38 D HA 0.288 4.993 4.640 0.108 0.000 0.241 38 D C -2.238 174.194 176.300 0.220 0.000 1.188 38 D CA -0.441 53.612 54.000 0.089 0.000 0.879 38 D CB 3.356 44.262 40.800 0.177 0.000 1.553 38 D HN -0.630 7.629 8.370 -0.184 0.000 0.515 39 T N 0.790 115.513 114.554 0.281 0.000 2.770 39 T HA 0.270 4.937 4.350 0.362 -0.099 0.297 39 T C -1.017 173.891 174.700 0.346 0.000 0.997 39 T CA -1.567 60.745 62.100 0.353 0.000 0.949 39 T CB 1.181 70.262 68.868 0.356 0.000 0.941 39 T HN 0.167 8.539 8.240 0.221 0.000 0.457 40 D N 5.390 125.997 120.400 0.345 0.000 2.447 40 D HA -0.027 4.627 4.640 0.024 0.000 0.265 40 D C 0.939 177.272 176.300 0.056 0.000 1.250 40 D CA -1.237 52.796 54.000 0.054 0.000 1.046 40 D CB 2.068 42.683 40.800 -0.308 0.000 1.095 40 D HN 0.239 8.799 8.370 0.495 0.107 0.555 41 D N -1.332 119.004 120.400 -0.107 0.000 2.127 41 D HA -0.229 4.249 4.640 -0.271 0.000 0.190 41 D C -0.285 175.761 176.300 -0.423 0.000 1.000 41 D CA 2.982 56.784 54.000 -0.331 0.000 0.839 41 D CB 0.085 40.628 40.800 -0.429 0.000 0.955 41 D HN 0.417 8.707 8.370 -0.133 0.000 0.446 42 H N -4.952 114.177 119.070 0.098 0.000 2.637 42 H HA 0.321 5.047 4.556 0.284 0.000 0.245 42 H C -1.902 173.401 175.328 -0.042 0.000 1.190 42 H CA -0.808 55.304 56.048 0.106 0.000 0.934 42 H CB 0.684 30.469 29.762 0.038 0.000 1.950 42 H HN 0.103 8.387 8.280 0.006 0.000 0.614 43 R N -2.671 117.829 120.500 0.000 0.000 2.795 43 R HA 0.335 4.755 4.340 -0.129 -0.157 0.268 43 R C -2.269 174.062 176.300 0.052 0.000 1.041 43 R CA -1.033 55.056 56.100 -0.018 0.000 0.927 43 R CB 4.794 35.154 30.300 0.101 0.000 1.235 43 R HN -0.915 7.269 8.270 0.056 0.120 0.463 44 V N -5.631 114.385 119.914 0.169 0.000 2.737 44 V HA 0.484 5.001 4.120 0.363 -0.179 0.298 44 V C -1.584 174.464 176.094 -0.078 0.000 1.163 44 V CA -1.155 61.215 62.300 0.116 0.000 0.925 44 V CB 3.226 34.943 31.823 -0.176 0.000 1.037 44 V HN 0.885 9.076 8.190 0.174 0.104 0.433 45 K N 7.798 127.860 120.400 -0.564 0.000 2.294 45 K HA 0.059 4.043 4.320 -0.844 -0.170 0.288 45 K C -0.782 175.579 176.600 -0.400 0.000 1.072 45 K CA -0.138 55.624 56.287 -0.876 0.000 0.960 45 K CB 0.236 31.903 32.500 -1.389 0.000 1.043 45 K HN 0.759 8.674 8.250 -0.557 0.000 0.455 46 V N 3.466 123.198 119.914 -0.303 0.000 2.408 46 V HA 0.081 4.118 4.120 -0.139 0.000 0.267 46 V C -1.904 174.087 176.094 -0.171 0.000 1.047 46 V CA -2.278 59.902 62.300 -0.201 0.000 0.937 46 V CB -1.117 30.616 31.823 -0.150 0.000 0.999 46 V HN -0.320 7.687 8.190 -0.305 0.000 0.472 47 H N 8.643 127.617 119.070 -0.160 0.000 2.519 47 H HA 0.348 5.062 4.556 -0.045 -0.185 0.316 47 H C -0.973 174.374 175.328 0.031 0.000 1.065 47 H CA -2.437 53.580 56.048 -0.052 0.000 1.264 47 H CB 1.886 31.609 29.762 -0.065 0.000 1.413 47 H HN 0.167 8.351 8.280 0.021 0.108 0.465 48 F N 8.607 128.176 119.950 -0.635 0.000 2.462 48 F HA 0.005 4.360 4.527 -0.286 0.000 0.360 48 F C 0.118 175.679 175.800 -0.397 0.000 1.134 48 F CA -1.559 56.170 58.000 -0.451 0.000 1.148 48 F CB -0.350 38.301 39.000 -0.581 0.000 1.147 48 F HN -0.247 8.167 8.300 -0.019 -0.126 0.550 49 D N 3.608 124.004 120.400 -0.007 0.000 2.793 49 D HA -0.360 4.496 4.640 0.360 0.000 0.230 49 D C 0.802 177.218 176.300 0.194 0.000 1.139 49 D CA 1.935 56.035 54.000 0.167 0.000 0.838 49 D CB 0.602 41.485 40.800 0.138 0.000 1.149 49 D HN -0.051 8.301 8.370 -0.029 0.000 0.526 50 G N 4.232 113.143 108.800 0.185 0.000 4.165 50 G HA2 -0.370 3.643 3.960 0.088 0.000 0.211 50 G HA3 -0.370 3.628 3.960 0.062 0.000 0.211 50 G C -0.272 174.672 174.900 0.074 0.000 1.469 50 G CA -0.340 44.822 45.100 0.103 0.000 0.964 50 G HN -0.187 8.276 8.290 0.288 0.000 0.613 51 W N 2.241 123.476 121.300 -0.108 0.000 2.493 51 W HA -0.268 4.299 4.660 -0.156 0.000 0.337 51 W C -0.638 175.871 176.519 -0.016 0.000 1.234 51 W CA 0.608 57.855 57.345 -0.163 0.000 1.286 51 W CB -0.264 28.969 29.460 -0.378 0.000 1.188 51 W HN -0.744 7.658 8.180 0.460 0.054 0.564 52 N N 3.147 122.022 118.700 0.292 0.000 2.131 52 N HA -0.452 4.397 4.740 0.181 0.000 0.276 52 N C 1.194 176.870 175.510 0.276 0.000 1.295 52 N CA 1.067 54.276 53.050 0.266 0.000 0.818 52 N CB 0.657 39.290 38.487 0.243 0.000 1.049 52 N HN 0.009 8.525 8.380 0.226 0.000 0.484 53 N N 5.771 124.600 118.700 0.214 0.000 2.089 53 N HA -0.413 4.781 4.740 0.287 -0.283 0.198 53 N C 1.973 177.560 175.510 0.129 0.000 1.017 53 N CA 3.845 57.018 53.050 0.204 0.000 0.880 53 N CB -0.687 37.895 38.487 0.158 0.000 1.042 53 N HN 0.605 9.106 8.380 0.201 0.000 0.446 54 C N 0.226 119.578 119.300 0.086 0.000 2.369 54 C HA -0.413 4.050 4.460 0.006 0.000 0.273 54 C C 0.909 175.893 174.990 -0.011 0.000 1.172 54 C CA 2.770 61.791 59.018 0.005 0.000 1.791 54 C CB -1.429 26.272 27.740 -0.066 0.000 2.086 54 C HN -0.509 7.900 8.230 0.092 -0.124 0.459 55 Y N -2.482 117.823 120.300 0.008 0.000 2.114 55 Y HA -0.366 4.185 4.550 0.001 0.000 0.282 55 Y C 0.171 175.995 175.900 -0.126 0.000 1.165 55 Y CA 2.896 60.970 58.100 -0.042 0.000 1.148 55 Y CB -0.352 38.068 38.460 -0.068 0.000 0.972 55 Y HN -0.189 8.119 8.280 0.223 0.105 0.504 56 D N -2.961 117.419 120.400 -0.033 0.000 2.667 56 D HA -0.261 4.234 4.640 -0.473 -0.139 0.226 56 D C -0.740 175.444 176.300 -0.194 0.000 1.137 56 D CA 1.799 55.655 54.000 -0.241 0.000 0.855 56 D CB -0.026 40.709 40.800 -0.108 0.000 1.194 56 D HN -0.403 7.900 8.370 0.058 0.102 0.492 57 Y N -2.555 117.682 120.300 -0.105 0.000 2.609 57 Y HA 0.236 4.741 4.550 -0.076 0.000 0.336 57 Y C -2.403 173.420 175.900 -0.128 0.000 1.129 57 Y CA -1.967 56.080 58.100 -0.089 0.000 1.040 57 Y CB 0.998 39.437 38.460 -0.035 0.000 1.310 57 Y HN -0.662 7.112 8.280 -0.843 0.000 0.460 58 W N 1.195 122.625 121.300 0.217 0.000 2.481 58 W HA 0.000 4.705 4.660 0.074 0.000 0.320 58 W C -1.041 175.552 176.519 0.122 0.000 1.209 58 W CA -0.300 57.114 57.345 0.115 0.000 1.400 58 W CB 0.166 29.660 29.460 0.057 0.000 1.361 58 W HN 0.045 8.475 8.180 0.416 0.000 0.456 59 I N 4.766 125.530 120.570 0.324 0.000 2.460 59 I HA 0.201 4.464 4.170 0.155 0.000 0.298 59 I C -1.583 174.559 176.117 0.042 0.000 0.989 59 I CA -2.236 59.171 61.300 0.178 0.000 1.173 59 I CB 3.772 41.885 38.000 0.189 0.000 1.338 59 I HN -0.308 8.041 8.210 0.232 0.000 0.456 60 D N 8.204 128.591 120.400 -0.022 0.000 2.401 60 D HA -0.051 4.674 4.640 -0.080 -0.133 0.254 60 D C 0.719 176.856 176.300 -0.271 0.000 1.192 60 D CA 1.953 55.892 54.000 -0.102 0.000 0.885 60 D CB 0.119 40.882 40.800 -0.062 0.000 1.147 60 D HN 0.382 8.749 8.370 -0.005 0.000 0.478 61 A N 5.699 128.223 122.820 -0.493 0.000 2.125 61 A HA -0.175 3.367 4.320 -1.297 0.000 0.219 61 A C 0.101 177.389 177.584 -0.494 0.000 1.156 61 A CA 2.114 53.560 52.037 -0.985 0.000 0.671 61 A CB -0.095 17.993 19.000 -1.520 0.000 0.794 61 A HN 0.372 8.259 8.150 -0.438 0.000 0.459 62 D N -3.602 116.689 120.400 -0.182 0.000 2.363 62 D HA 0.083 4.766 4.640 0.071 0.000 0.214 62 D C -0.341 175.943 176.300 -0.028 0.000 1.093 62 D CA -0.012 53.982 54.000 -0.011 0.000 0.837 62 D CB 0.470 41.297 40.800 0.045 0.000 0.948 62 D HN 0.207 8.410 8.370 -0.179 0.059 0.507 63 S N 1.395 117.042 115.700 -0.089 0.000 2.562 63 S HA 0.101 4.538 4.470 -0.055 0.000 0.281 63 S C 0.545 175.093 174.600 -0.087 0.000 1.333 63 S CA -1.142 57.010 58.200 -0.080 0.000 1.052 63 S CB 1.438 64.577 63.200 -0.100 0.000 0.884 63 S HN -0.280 7.735 8.310 -0.153 0.204 0.506 64 P HA 0.066 4.462 4.420 -0.040 0.000 0.223 64 P C -0.624 176.544 177.300 -0.219 0.000 1.151 64 P CA 1.095 64.151 63.100 -0.073 0.000 0.787 64 P CB 0.359 32.056 31.700 -0.006 0.000 0.788 65 D N -2.795 117.470 120.400 -0.225 0.000 2.183 65 D HA -0.161 4.333 4.640 -0.244 0.000 0.203 65 D C 0.344 176.283 176.300 -0.601 0.000 0.969 65 D CA 1.112 54.929 54.000 -0.305 0.000 0.842 65 D CB 0.108 40.822 40.800 -0.144 0.000 0.957 65 D HN -0.551 7.690 8.370 -0.149 0.040 0.484 66 I N 0.806 121.125 120.570 -0.419 0.000 2.598 66 I HA -0.397 3.633 4.170 -0.234 0.000 0.284 66 I C -1.101 174.730 176.117 -0.477 0.000 1.140 66 I CA 1.379 62.492 61.300 -0.311 0.000 1.420 66 I CB -0.098 37.840 38.000 -0.104 0.000 1.387 66 I HN -0.940 7.102 8.210 -0.280 0.000 0.553 67 H N 7.837 126.863 119.070 -0.073 0.000 2.637 67 H HA 0.529 5.103 4.556 0.032 0.000 0.363 67 H C -2.375 172.978 175.328 0.041 0.000 1.131 67 H CA -2.726 53.282 56.048 -0.067 0.000 1.183 67 H CB 2.793 32.283 29.762 -0.453 0.000 1.637 67 H HN 0.874 9.074 8.280 -0.133 0.000 0.531 68 P HA 0.030 4.478 4.420 0.047 0.000 0.272 68 P C -0.888 176.496 177.300 0.140 0.000 1.240 68 P CA -0.408 62.761 63.100 0.114 0.000 0.791 68 P CB 1.479 33.224 31.700 0.074 0.000 0.978 69 V N 0.803 120.761 119.914 0.072 0.000 2.416 69 V HA -0.495 3.674 4.120 0.082 0.000 0.267 69 V C 0.438 176.584 176.094 0.087 0.000 1.007 69 V CA 2.236 64.579 62.300 0.071 0.000 1.102 69 V CB -1.137 30.704 31.823 0.030 0.000 1.035 69 V HN 0.387 8.596 8.190 0.031 0.000 0.473 70 G N 6.015 114.893 108.800 0.131 0.000 2.198 70 G HA2 -0.238 3.769 3.960 0.079 0.000 0.156 70 G HA3 -0.238 3.761 3.960 0.065 0.000 0.156 70 G C -0.300 174.679 174.900 0.131 0.000 1.012 70 G CA -0.359 44.802 45.100 0.101 0.000 0.692 70 G HN 0.002 8.619 8.290 0.169 -0.226 0.492 71 W N 0.657 121.955 121.300 -0.003 0.000 2.611 71 W HA -0.111 4.530 4.660 -0.032 0.000 0.251 71 W C 0.289 176.772 176.519 -0.060 0.000 1.265 71 W CA 2.313 59.637 57.345 -0.036 0.000 1.295 71 W CB 0.304 29.738 29.460 -0.044 0.000 1.129 71 W HN -0.338 8.136 8.180 0.380 -0.066 0.630 72 C N -2.826 116.569 119.300 0.159 0.000 2.435 72 C HA -0.394 4.036 4.460 -0.114 -0.039 0.279 72 C C 1.613 176.438 174.990 -0.274 0.000 1.321 72 C CA 2.347 61.346 59.018 -0.031 0.000 1.752 72 C CB -0.144 27.681 27.740 0.142 0.000 1.959 72 C HN -0.535 7.942 8.230 0.273 -0.084 0.500 73 S N 1.825 117.401 115.700 -0.206 0.000 2.356 73 S HA -0.219 4.141 4.470 -0.183 0.000 0.219 73 S C 1.308 175.732 174.600 -0.293 0.000 1.036 73 S CA 2.874 60.954 58.200 -0.201 0.000 0.965 73 S CB 0.137 63.270 63.200 -0.111 0.000 0.864 73 S HN -0.565 7.654 8.310 -0.119 0.020 0.471 74 K N 0.262 120.470 120.400 -0.320 0.000 2.030 74 K HA -0.279 3.911 4.320 -0.217 0.000 0.222 74 K C 2.070 178.412 176.600 -0.430 0.000 1.056 74 K CA 2.586 58.675 56.287 -0.330 0.000 0.957 74 K CB 0.119 32.427 32.500 -0.321 0.000 0.727 74 K HN -0.786 7.306 8.250 -0.264 0.000 0.452 75 T N -5.727 108.389 114.554 -0.730 0.000 2.978 75 T HA -0.080 3.988 4.350 -0.469 0.000 0.262 75 T C 1.169 175.499 174.700 -0.616 0.000 1.063 75 T CA 0.729 62.413 62.100 -0.694 0.000 1.140 75 T CB 0.800 69.101 68.868 -0.946 0.000 0.886 75 T HN -0.605 7.000 8.240 -1.058 0.000 0.470 76 G N 1.483 109.929 108.800 -0.590 0.000 2.167 76 G HA2 -0.378 3.447 3.960 -0.292 0.000 0.194 76 G HA3 -0.378 3.370 3.960 -0.352 0.000 0.194 76 G C -0.824 173.855 174.900 -0.367 0.000 1.027 76 G CA -0.130 44.732 45.100 -0.398 0.000 0.717 76 G HN -0.540 7.198 8.290 -0.674 0.149 0.501 77 H N 1.034 119.914 119.070 -0.316 0.000 2.463 77 H HA 0.289 4.794 4.556 -0.086 0.000 0.332 77 H C -1.994 173.324 175.328 -0.016 0.000 1.127 77 H CA -2.859 53.117 56.048 -0.119 0.000 1.238 77 H CB 1.442 31.220 29.762 0.026 0.000 1.478 77 H HN -0.368 7.600 8.280 -0.520 0.000 0.499 78 P HA 0.016 4.476 4.420 0.067 0.000 0.271 78 P C -1.454 175.913 177.300 0.111 0.000 1.216 78 P CA -0.168 62.985 63.100 0.089 0.000 0.771 78 P CB 0.673 32.397 31.700 0.041 0.000 0.864 79 L N 1.978 123.264 121.223 0.105 0.000 2.322 79 L HA 0.142 4.562 4.340 0.133 0.000 0.279 79 L C -0.582 176.345 176.870 0.094 0.000 1.036 79 L CA -0.756 54.154 54.840 0.116 0.000 0.807 79 L CB 2.156 44.288 42.059 0.121 0.000 1.226 79 L HN -0.024 8.256 8.230 0.085 0.000 0.433 80 Q N 4.124 123.992 119.800 0.113 0.000 2.293 80 Q HA 0.520 4.930 4.340 0.115 0.000 0.261 80 Q C -2.051 174.029 176.000 0.133 0.000 0.960 80 Q CA -3.555 52.329 55.803 0.135 0.000 0.882 80 Q CB 0.711 29.570 28.738 0.202 0.000 1.275 80 Q HN 0.124 8.465 8.270 0.118 0.000 0.445 81 P HA 0.227 4.703 4.420 0.092 0.000 0.272 81 P C -1.732 175.663 177.300 0.158 0.000 1.223 81 P CA -1.510 61.656 63.100 0.109 0.000 0.784 81 P CB -0.559 31.189 31.700 0.080 0.000 0.923 82 P HA -0.038 4.635 4.420 0.422 0.000 0.296 82 P C -0.330 177.051 177.300 0.134 0.000 1.295 82 P CA -0.717 62.528 63.100 0.241 0.000 0.754 82 P CB 1.210 33.020 31.700 0.184 0.000 1.311 83 L N -1.618 119.635 121.223 0.049 0.000 2.479 83 L HA -0.123 4.104 4.340 -0.188 0.000 0.270 83 L C 0.253 177.092 176.870 -0.053 0.000 1.236 83 L CA 0.294 55.055 54.840 -0.132 0.000 0.823 83 L CB 0.440 42.330 42.059 -0.282 0.000 1.098 83 L HN -0.114 8.201 8.230 0.142 0.000 0.500 84 S N 0.172 115.827 115.700 -0.075 0.000 2.584 84 S HA 0.107 4.565 4.470 -0.020 0.000 0.270 84 S C -0.310 174.273 174.600 -0.028 0.000 1.346 84 S CA -0.883 57.293 58.200 -0.040 0.000 1.018 84 S CB -0.177 62.993 63.200 -0.048 0.000 0.899 84 S HN 0.010 8.248 8.310 -0.119 0.000 0.542 85 P HA 0.084 4.507 4.420 0.005 0.000 0.239 85 P C -1.090 176.204 177.300 -0.010 0.000 1.184 85 P CA 1.352 64.450 63.100 -0.003 0.000 0.760 85 P CB -0.033 31.669 31.700 0.003 0.000 0.884 86 L N -9.563 111.646 121.223 -0.024 0.000 2.878 86 L HA 0.420 4.746 4.340 -0.024 0.000 0.253 86 L C 1.232 178.076 176.870 -0.043 0.000 1.135 86 L CA 0.152 54.973 54.840 -0.031 0.000 0.943 86 L CB 0.389 42.428 42.059 -0.034 0.000 1.307 86 L HN -0.570 7.529 8.230 -0.030 0.113 0.545 87 E N -0.098 120.069 120.200 -0.055 0.000 2.427 87 E HA -0.076 4.229 4.350 -0.074 0.000 0.196 87 E C 0.974 177.539 176.600 -0.058 0.000 1.028 87 E CA 2.234 58.588 56.400 -0.077 0.000 0.864 87 E CB 0.532 30.156 29.700 -0.127 0.000 0.813 87 E HN -0.378 7.826 8.360 -0.054 0.124 0.514 88 L N -6.858 114.347 121.223 -0.030 0.000 2.585 88 L HA 0.318 4.661 4.340 0.004 0.000 0.226 88 L C -0.617 176.257 176.870 0.007 0.000 1.113 88 L CA -0.456 54.385 54.840 0.002 0.000 0.876 88 L CB 0.549 42.625 42.059 0.029 0.000 1.072 88 L HN -0.725 7.439 8.230 -0.028 0.050 0.468 89 M N 1.930 121.525 119.600 -0.008 0.000 2.618 89 M HA -0.077 4.405 4.480 0.004 0.000 0.322 89 M C -0.644 175.649 176.300 -0.011 0.000 1.471 89 M CA 0.204 55.500 55.300 -0.007 0.000 1.450 89 M CB -0.915 31.674 32.600 -0.019 0.000 1.444 89 M HN -0.766 7.338 8.290 -0.019 0.175 0.471 90 E N 6.249 126.451 120.200 0.003 0.000 2.239 90 E HA 0.164 4.511 4.350 -0.006 0.000 0.261 90 E C -0.517 176.087 176.600 0.007 0.000 1.016 90 E CA -0.478 55.923 56.400 0.003 0.000 0.882 90 E CB 1.462 31.170 29.700 0.014 0.000 1.190 90 E HN -0.308 8.058 8.360 0.011 0.000 0.415 91 A N 1.106 123.930 122.820 0.007 0.000 2.791 91 A HA -0.230 4.097 4.320 0.012 0.000 0.292 91 A C -0.646 176.950 177.584 0.021 0.000 1.487 91 A CA 0.555 52.600 52.037 0.014 0.000 0.760 91 A CB -1.056 17.954 19.000 0.017 0.000 1.031 91 A HN 0.336 8.489 8.150 0.004 0.000 0.503 92 S N -0.910 114.797 115.700 0.011 0.000 2.505 92 S HA 0.073 4.580 4.470 0.061 0.000 0.280 92 S C -0.726 173.896 174.600 0.038 0.000 1.197 92 S CA -0.298 57.917 58.200 0.024 0.000 1.138 92 S CB 0.131 63.312 63.200 -0.032 0.000 1.010 92 S HN -0.056 8.252 8.310 -0.004 0.000 0.480 93 E N 5.334 125.592 120.200 0.097 0.000 2.109 93 E HA 0.163 4.555 4.350 0.071 0.000 0.278 93 E C -0.561 176.173 176.600 0.224 0.000 0.954 93 E CA -0.543 55.921 56.400 0.107 0.000 0.779 93 E CB 0.961 30.699 29.700 0.064 0.000 1.093 93 E HN 0.358 8.776 8.360 0.096 0.000 0.401 94 H N 4.606 123.675 119.070 -0.001 0.000 2.661 94 H HA 0.193 4.749 4.556 -0.001 0.000 0.290 94 H C -0.158 175.169 175.328 -0.001 0.000 1.082 94 H CA -0.436 55.611 56.048 -0.001 0.000 1.234 94 H CB 1.102 30.863 29.762 -0.002 0.000 1.387 94 H HN 0.436 8.829 8.280 0.189 0.000 0.476 95 G N 3.822 112.650 108.800 0.048 0.000 3.058 95 G HA2 0.123 4.106 3.960 0.038 0.000 0.316 95 G HA3 0.123 4.091 3.960 0.013 0.000 0.316 95 G C -1.120 173.779 174.900 -0.002 0.000 0.951 95 G CA 0.193 45.307 45.100 0.023 0.000 1.535 95 G HN 0.495 8.788 8.290 0.005 0.000 0.500 96 G N 1.391 110.198 108.800 0.012 0.000 2.667 96 G HA2 0.018 3.975 3.960 -0.005 0.000 0.294 96 G HA3 0.018 3.967 3.960 -0.018 0.000 0.294 96 G C -1.294 173.614 174.900 0.014 0.000 1.467 96 G CA -0.184 44.915 45.100 -0.001 0.000 0.852 96 G HN -0.032 8.280 8.290 0.036 0.000 0.521 97 C N 0.392 119.696 119.300 0.007 0.000 2.700 97 C HA 0.756 5.224 4.460 0.013 0.000 0.397 97 C C -0.448 174.551 174.990 0.015 0.000 1.301 97 C CA 0.180 59.205 59.018 0.011 0.000 2.219 97 C CB 1.154 28.898 27.740 0.005 0.000 2.699 97 C HN 0.151 8.381 8.230 0.001 0.000 0.669 98 S N 0.827 116.537 115.700 0.016 0.000 2.627 98 S HA 0.405 4.887 4.470 0.019 0.000 0.283 98 S C -1.293 173.315 174.600 0.012 0.000 1.127 98 S CA 0.025 58.236 58.200 0.018 0.000 0.863 98 S CB 1.812 65.027 63.200 0.025 0.000 1.121 98 S HN 0.555 8.874 8.310 0.014 0.000 0.479 99 T N 2.948 117.509 114.554 0.011 0.000 2.867 99 T HA 0.375 4.729 4.350 0.007 0.000 0.282 99 T C -2.036 172.669 174.700 0.007 0.000 1.000 99 T CA -2.656 59.449 62.100 0.008 0.000 1.042 99 T CB 0.305 69.178 68.868 0.007 0.000 0.973 99 T HN -0.169 8.080 8.240 0.014 0.000 0.465 100 P HA 0.091 4.513 4.420 0.004 0.000 0.271 100 P C -0.204 177.099 177.300 0.004 0.000 1.220 100 P CA -0.493 62.609 63.100 0.004 0.000 0.768 100 P CB 0.641 32.343 31.700 0.003 0.000 0.848 101 G N 2.822 111.624 108.800 0.003 0.000 4.403 101 G HA2 0.114 4.076 3.960 0.003 0.000 0.297 101 G HA3 0.114 4.076 3.960 0.003 0.000 0.297 101 G C -1.178 173.723 174.900 0.002 0.000 1.325 101 G CA -0.166 44.936 45.100 0.003 0.000 1.378 101 G HN 0.409 8.701 8.290 0.003 0.000 0.595 102 S N 0.022 115.723 115.700 0.002 0.000 2.537 102 S HA 0.281 4.751 4.470 0.001 0.000 0.271 102 S C -1.104 173.497 174.600 0.001 0.000 1.148 102 S CA -0.130 58.071 58.200 0.001 0.000 0.868 102 S CB 2.109 65.309 63.200 0.001 0.000 1.115 102 S HN -0.274 7.983 8.310 0.002 0.054 0.461 103 G N 2.460 111.261 108.800 0.001 0.000 2.733 103 G HA2 0.084 4.045 3.960 0.001 0.000 0.223 103 G HA3 0.084 4.045 3.960 0.001 0.000 0.223 103 G C -2.823 172.077 174.900 0.001 0.000 3.546 103 G CA -0.730 44.371 45.100 0.001 0.000 0.654 103 G HN 0.264 8.554 8.290 0.001 0.000 0.432 104 P HA 0.275 4.696 4.420 0.001 0.000 0.274 104 P C -1.015 176.286 177.300 0.001 0.000 1.260 104 P CA -0.825 62.275 63.100 0.001 0.000 0.793 104 P CB 0.964 32.665 31.700 0.001 0.000 1.048 105 S N -1.518 114.182 115.700 0.001 0.000 2.538 105 S HA 0.281 4.751 4.470 0.001 0.000 0.288 105 S C -1.053 173.547 174.600 0.001 0.000 1.108 105 S CA -0.418 57.783 58.200 0.001 0.000 0.971 105 S CB 1.577 64.778 63.200 0.001 0.000 1.041 105 S HN -0.079 8.232 8.310 0.001 0.000 0.483 106 S N 2.756 118.457 115.700 0.001 0.000 2.567 106 S HA 0.328 4.798 4.470 0.001 0.000 0.270 106 S C -0.640 173.960 174.600 0.001 0.000 1.152 106 S CA 0.226 58.426 58.200 0.001 0.000 0.835 106 S CB 0.347 63.548 63.200 0.001 0.000 1.115 106 S HN 0.229 8.539 8.310 0.001 0.000 0.459 107 G N 0.000 108.800 108.800 0.001 0.000 5.446 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 107 G CA 0.000 45.100 45.100 0.001 0.000 0.502 107 G HN 0.000 8.290 8.290 0.001 0.000 0.925