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 1wi4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSPL DRDPAFRVIT VTKETGLGLK ILGGINRNEG PLVYIHEVIP DATA SEQUENCE GGDCYKDGRL KPGDQLVSIN KESMIGVSFE EAKSIITRAK LRSESPWEIA DATA SEQUENCE FIRSGPSSG 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 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 1.796 117.497 115.700 0.002 0.000 2.509 2 S HA 0.280 4.751 4.470 0.002 0.000 0.297 2 S C -0.790 173.811 174.600 0.001 0.000 1.118 2 S CA -0.123 58.078 58.200 0.002 0.000 1.074 2 S CB 1.033 64.235 63.200 0.002 0.000 1.038 2 S HN -0.057 8.254 8.310 0.002 0.000 0.498 3 S N 2.571 118.272 115.700 0.001 0.000 2.536 3 S HA 0.230 4.701 4.470 0.001 0.000 0.298 3 S C 0.272 174.872 174.600 0.000 0.000 1.083 3 S CA -0.112 58.089 58.200 0.001 0.000 0.995 3 S CB 0.799 63.999 63.200 0.001 0.000 1.058 3 S HN 0.068 8.379 8.310 0.001 0.000 0.488 4 G N 4.861 113.661 108.800 0.000 0.000 1.969 4 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.055 4 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.055 4 G C -1.110 173.790 174.900 0.000 0.000 0.734 4 G CA -0.196 44.904 45.100 -0.000 0.000 1.109 4 G HN 0.232 8.523 8.290 0.000 0.000 0.348 5 S N 0.972 116.672 115.700 0.000 0.000 3.269 5 S HA -0.278 4.192 4.470 0.001 0.000 0.639 5 S C 0.525 175.125 174.600 0.001 0.000 2.714 5 S CA 0.272 58.472 58.200 0.001 0.000 2.894 5 S CB 0.065 63.266 63.200 0.001 0.000 0.329 5 S HN -0.102 8.209 8.310 0.000 0.000 1.793 6 S N -0.721 114.980 115.700 0.001 0.000 3.686 6 S HA -0.305 4.166 4.470 0.002 0.000 0.247 6 S C -0.815 173.787 174.600 0.002 0.000 1.674 6 S CA 1.317 59.518 58.200 0.002 0.000 3.746 6 S CB -0.155 63.046 63.200 0.001 0.000 0.692 6 S HN 0.396 8.707 8.310 0.002 0.000 0.466 7 G N -0.237 108.563 108.800 0.001 0.000 2.732 7 G HA2 0.225 4.186 3.960 0.002 0.000 0.296 7 G HA3 0.225 4.186 3.960 0.002 0.000 0.296 7 G C -2.970 171.930 174.900 -0.000 0.000 1.448 7 G CA 0.181 45.282 45.100 0.001 0.000 0.911 7 G HN -0.270 7.970 8.290 0.001 0.050 0.528 8 S N 0.038 115.737 115.700 -0.001 0.000 2.537 8 S HA 0.437 4.905 4.470 -0.003 0.000 0.271 8 S C -1.087 173.510 174.600 -0.006 0.000 1.148 8 S CA -1.531 56.667 58.200 -0.004 0.000 0.868 8 S CB 1.516 64.713 63.200 -0.006 0.000 1.115 8 S HN -0.299 8.011 8.310 -0.000 0.000 0.461 9 P HA 0.046 4.462 4.420 -0.007 0.000 0.216 9 P C -0.900 176.390 177.300 -0.017 0.000 1.153 9 P CA 0.803 63.897 63.100 -0.010 0.000 0.844 9 P CB 0.277 31.971 31.700 -0.009 0.000 0.787 10 L N -3.791 117.420 121.223 -0.020 0.000 2.362 10 L HA 0.432 4.750 4.340 -0.037 0.000 0.271 10 L C -1.783 175.068 176.870 -0.031 0.000 1.002 10 L CA -0.525 54.296 54.840 -0.031 0.000 0.818 10 L CB 2.036 44.075 42.059 -0.033 0.000 1.298 10 L HN -0.761 7.459 8.230 -0.016 0.000 0.420 11 D N 2.449 122.823 120.400 -0.044 0.000 2.192 11 D HA -0.067 4.551 4.640 -0.035 0.000 0.200 11 D C -1.424 174.840 176.300 -0.059 0.000 1.281 11 D CA 0.212 54.188 54.000 -0.039 0.000 0.895 11 D CB 1.767 42.555 40.800 -0.021 0.000 1.643 11 D HN 0.081 8.416 8.370 -0.058 0.000 0.510 12 R N 1.530 121.984 120.500 -0.077 0.000 2.566 12 R HA -0.061 4.148 4.340 -0.218 0.000 0.273 12 R C -1.042 175.233 176.300 -0.042 0.000 0.981 12 R CA 0.262 56.293 56.100 -0.114 0.000 1.091 12 R CB 0.424 30.678 30.300 -0.075 0.000 0.924 12 R HN -0.102 8.129 8.270 -0.065 0.000 0.411 13 D N 2.818 123.199 120.400 -0.032 0.000 2.312 13 D HA 0.283 4.934 4.640 0.018 0.000 0.248 13 D C 0.088 176.443 176.300 0.092 0.000 1.086 13 D CA -2.011 52.010 54.000 0.035 0.000 0.948 13 D CB 0.919 41.745 40.800 0.044 0.000 1.162 13 D HN 0.219 8.521 8.370 -0.115 0.000 0.446 14 P HA -0.116 4.338 4.420 0.056 0.000 0.217 14 P C -0.484 176.844 177.300 0.047 0.000 1.151 14 P CA 1.097 64.228 63.100 0.051 0.000 0.828 14 P CB 0.511 32.227 31.700 0.026 0.000 0.788 15 A N -2.253 120.590 122.820 0.039 0.000 2.462 15 A HA 0.132 4.436 4.320 -0.026 0.000 0.261 15 A C -1.071 176.510 177.584 -0.004 0.000 1.323 15 A CA -0.967 51.067 52.037 -0.005 0.000 0.913 15 A CB -0.637 18.348 19.000 -0.025 0.000 1.028 15 A HN -0.338 7.838 8.150 0.043 0.000 0.511 16 F N 1.336 121.228 119.950 -0.096 0.000 2.519 16 F HA -0.111 4.431 4.527 -0.149 -0.104 0.375 16 F C -1.144 174.573 175.800 -0.138 0.000 1.084 16 F CA -0.200 57.732 58.000 -0.112 0.000 1.147 16 F CB -0.172 38.798 39.000 -0.050 0.000 1.088 16 F HN -0.895 7.336 8.300 0.197 0.187 0.555 17 R N 8.087 128.247 120.500 -0.567 0.000 2.604 17 R HA 0.329 4.312 4.340 -0.595 0.000 0.287 17 R C -2.340 173.600 176.300 -0.600 0.000 0.970 17 R CA -1.916 53.805 56.100 -0.633 0.000 0.946 17 R CB 3.723 33.718 30.300 -0.509 0.000 1.127 17 R HN 0.774 8.710 8.270 -0.399 0.095 0.473 18 V N 2.552 122.222 119.914 -0.406 0.000 2.531 18 V HA 0.592 4.860 4.120 0.038 -0.125 0.301 18 V C -0.594 175.509 176.094 0.016 0.000 1.034 18 V CA -1.008 61.208 62.300 -0.140 0.000 0.865 18 V CB 1.527 33.227 31.823 -0.205 0.000 0.995 18 V HN 0.233 8.199 8.190 -0.374 0.000 0.424 19 I N 1.583 122.237 120.570 0.139 0.000 3.294 19 I HA 0.557 4.771 4.170 0.073 0.000 0.311 19 I C -1.918 174.264 176.117 0.108 0.000 1.111 19 I CA -2.165 59.206 61.300 0.117 0.000 0.976 19 I CB 3.181 41.276 38.000 0.158 0.000 1.260 19 I HN 0.877 9.216 8.210 0.216 0.000 0.474 20 T N 1.106 115.713 114.554 0.089 0.000 2.886 20 T HA 0.703 5.335 4.350 0.127 -0.206 0.292 20 T C -1.557 173.204 174.700 0.102 0.000 1.012 20 T CA -1.267 60.892 62.100 0.098 0.000 0.982 20 T CB 2.370 71.279 68.868 0.068 0.000 1.018 20 T HN -0.172 8.114 8.240 0.077 0.000 0.451 21 V N 5.272 125.280 119.914 0.157 0.000 2.384 21 V HA 0.166 4.354 4.120 0.113 0.000 0.287 21 V C -0.123 176.087 176.094 0.193 0.000 1.020 21 V CA -1.596 60.806 62.300 0.170 0.000 0.850 21 V CB 2.125 34.064 31.823 0.192 0.000 0.987 21 V HN 0.521 8.838 8.190 0.211 0.000 0.436 22 T N 8.813 123.438 114.554 0.119 0.000 2.704 22 T HA -0.224 4.140 4.350 0.022 0.000 0.271 22 T C -0.654 174.115 174.700 0.116 0.000 1.000 22 T CA 1.643 63.787 62.100 0.073 0.000 1.216 22 T CB -0.025 68.876 68.868 0.055 0.000 0.961 22 T HN 0.333 8.632 8.240 0.097 0.000 0.515 23 K N 7.275 127.653 120.400 -0.037 0.000 2.258 23 K HA -0.115 4.644 4.320 0.258 -0.284 0.284 23 K C -1.349 175.236 176.600 -0.024 0.000 1.051 23 K CA 0.183 56.399 56.287 -0.118 0.000 0.923 23 K CB 0.246 32.211 32.500 -0.892 0.000 1.046 23 K HN 0.233 8.406 8.250 -0.128 0.000 0.474 24 E N 6.201 126.465 120.200 0.107 0.000 2.713 24 E HA 0.107 4.467 4.350 0.018 0.000 0.201 24 E C 0.554 177.206 176.600 0.088 0.000 0.935 24 E CA 1.156 57.596 56.400 0.066 0.000 1.273 24 E CB 2.302 32.044 29.700 0.069 0.000 1.221 24 E HN 0.109 9.036 8.360 0.241 -0.423 0.547 25 T N -4.612 110.029 114.554 0.146 0.000 3.114 25 T HA 0.244 4.650 4.350 0.093 0.000 0.240 25 T C 0.570 175.393 174.700 0.205 0.000 0.983 25 T CA -0.122 62.055 62.100 0.128 0.000 1.151 25 T CB 2.757 71.674 68.868 0.082 0.000 0.974 25 T HN -0.623 7.881 8.240 0.184 -0.153 0.442 26 G N -0.921 108.046 108.800 0.279 0.000 2.368 26 G HA2 0.067 4.415 3.960 0.645 0.000 0.293 26 G HA3 0.067 4.117 3.960 0.149 0.000 0.293 26 G C -1.513 173.388 174.900 0.001 0.000 1.467 26 G CA -0.407 44.870 45.100 0.295 0.000 0.804 26 G HN -0.955 7.591 8.290 0.256 -0.102 0.535 27 L N 0.932 121.843 121.223 -0.521 0.000 1.933 27 L HA -0.286 3.342 4.340 -1.186 0.000 0.220 27 L C 1.799 178.463 176.870 -0.343 0.000 1.078 27 L CA 3.417 57.769 54.840 -0.813 0.000 0.773 27 L CB -0.099 41.435 42.059 -0.876 0.000 0.890 27 L HN 0.567 8.485 8.230 -0.520 0.000 0.434 28 G N -4.841 103.817 108.800 -0.238 0.000 2.272 28 G HA2 -0.293 3.594 3.960 -0.122 0.000 0.280 28 G HA3 -0.293 3.605 3.960 -0.104 0.000 0.280 28 G C -1.496 173.333 174.900 -0.119 0.000 1.067 28 G CA 0.602 45.619 45.100 -0.139 0.000 0.902 28 G HN 0.110 8.245 8.290 -0.259 0.000 0.500 29 L N -2.783 118.351 121.223 -0.148 0.000 2.354 29 L HA 0.258 4.563 4.340 -0.059 0.000 0.269 29 L C -0.619 176.203 176.870 -0.081 0.000 1.005 29 L CA -1.986 52.793 54.840 -0.101 0.000 0.819 29 L CB 2.635 44.617 42.059 -0.127 0.000 1.311 29 L HN -0.534 7.580 8.230 -0.193 0.000 0.423 30 K N 1.332 121.715 120.400 -0.028 0.000 2.156 30 K HA 0.332 4.624 4.320 -0.046 0.000 0.250 30 K C -1.411 175.244 176.600 0.092 0.000 0.955 30 K CA -1.434 54.852 56.287 -0.002 0.000 0.855 30 K CB 1.959 34.435 32.500 -0.040 0.000 1.101 30 K HN -0.224 8.024 8.250 -0.003 0.000 0.434 31 I N -3.842 116.813 120.570 0.142 0.000 2.957 31 I HA 0.913 5.367 4.170 0.179 -0.177 0.310 31 I C -1.836 174.528 176.117 0.411 0.000 1.063 31 I CA -2.098 59.326 61.300 0.207 0.000 1.033 31 I CB 3.816 41.874 38.000 0.097 0.000 1.230 31 I HN 0.098 8.371 8.210 0.105 0.000 0.447 32 L N 0.077 121.481 121.223 0.301 0.000 2.393 32 L HA 0.264 4.781 4.340 0.294 0.000 0.260 32 L C -0.663 176.234 176.870 0.046 0.000 1.002 32 L CA -1.262 53.721 54.840 0.238 0.000 0.818 32 L CB 4.255 46.432 42.059 0.197 0.000 1.369 32 L HN 0.565 8.821 8.230 0.189 0.087 0.412 33 G N 0.658 109.423 108.800 -0.059 0.000 2.451 33 G HA2 -0.262 3.630 3.960 -0.067 0.000 0.208 33 G HA3 -0.262 3.774 3.960 -0.223 -0.210 0.208 33 G C -2.098 172.769 174.900 -0.056 0.000 1.248 33 G CA -0.422 44.615 45.100 -0.106 0.000 0.989 33 G HN 0.257 8.444 8.290 -0.172 0.000 0.559 34 G N -1.757 107.027 108.800 -0.025 0.000 2.957 34 G HA2 -0.137 4.008 3.960 0.065 0.000 0.636 34 G HA3 -0.137 3.911 3.960 0.147 0.000 0.636 34 G C 1.182 176.094 174.900 0.019 0.000 1.401 34 G CA -0.765 44.369 45.100 0.057 0.000 0.941 34 G HN -0.595 7.679 8.290 -0.082 -0.033 0.610 35 I N -1.950 118.631 120.570 0.019 0.000 2.367 35 I HA -0.494 3.678 4.170 0.003 0.000 0.256 35 I C -0.779 175.346 176.117 0.014 0.000 1.132 35 I CA 2.410 63.717 61.300 0.011 0.000 1.397 35 I CB -0.218 37.789 38.000 0.011 0.000 1.074 35 I HN 0.006 8.229 8.210 0.023 0.000 0.435 36 N N -3.306 115.410 118.700 0.026 0.000 2.432 36 N HA -0.083 4.665 4.740 0.014 0.000 0.174 36 N C 0.174 175.681 175.510 -0.005 0.000 1.037 36 N CA 0.108 53.170 53.050 0.020 0.000 0.892 36 N CB 0.565 39.078 38.487 0.042 0.000 1.049 36 N HN -0.138 8.215 8.380 0.047 0.054 0.442 37 R N 0.450 120.933 120.500 -0.028 0.000 2.747 37 R HA 0.009 4.288 4.340 -0.102 0.000 0.278 37 R C -0.139 176.124 176.300 -0.062 0.000 1.153 37 R CA -0.093 55.948 56.100 -0.098 0.000 1.206 37 R CB 0.346 30.504 30.300 -0.236 0.000 1.161 37 R HN -0.337 7.818 8.270 -0.001 0.115 0.589 38 N N -1.190 117.467 118.700 -0.071 0.000 2.368 38 N HA -0.093 4.636 4.740 -0.020 0.000 0.176 38 N C 0.571 176.079 175.510 -0.003 0.000 1.021 38 N CA 2.113 55.144 53.050 -0.033 0.000 0.888 38 N CB 0.253 38.718 38.487 -0.036 0.000 0.995 38 N HN 0.280 8.596 8.380 -0.107 0.000 0.437 39 E N -1.349 118.848 120.200 -0.005 0.000 2.274 39 E HA -0.088 4.331 4.350 0.115 0.000 0.194 39 E C 0.323 177.026 176.600 0.172 0.000 0.996 39 E CA 0.929 57.395 56.400 0.110 0.000 0.840 39 E CB -0.175 29.599 29.700 0.123 0.000 0.772 39 E HN 0.101 8.422 8.360 -0.064 0.000 0.491 40 G N -0.929 107.888 108.800 0.028 0.000 2.486 40 G HA2 0.010 4.238 3.960 -0.099 0.000 0.272 40 G HA3 0.010 4.053 3.960 -0.034 -0.103 0.272 40 G C -1.132 173.793 174.900 0.042 0.000 1.426 40 G CA -0.663 44.429 45.100 -0.013 0.000 1.058 40 G HN -0.471 7.770 8.290 -0.013 0.041 0.531 41 P HA -0.047 4.332 4.420 -0.020 0.029 0.226 41 P C -1.063 176.192 177.300 -0.075 0.000 1.153 41 P CA 0.839 63.928 63.100 -0.019 0.000 0.777 41 P CB 0.472 32.169 31.700 -0.006 0.000 0.794 42 L N -1.972 119.201 121.223 -0.085 0.000 2.467 42 L HA -0.045 4.210 4.340 -0.142 0.000 0.270 42 L C -0.142 176.307 176.870 -0.701 0.000 1.205 42 L CA 0.210 54.916 54.840 -0.222 0.000 0.828 42 L CB 0.001 42.080 42.059 0.034 0.000 1.101 42 L HN -0.246 7.937 8.230 0.011 0.054 0.479 43 V N 0.844 120.393 119.914 -0.608 0.000 2.459 43 V HA 0.780 4.732 4.120 -0.697 -0.250 0.295 43 V C -0.405 175.344 176.094 -0.574 0.000 1.029 43 V CA -1.215 60.725 62.300 -0.600 0.000 0.874 43 V CB 1.810 33.516 31.823 -0.195 0.000 0.985 43 V HN 0.321 8.310 8.190 -0.336 0.000 0.438 44 Y N 2.867 123.214 120.300 0.078 0.000 2.634 44 Y HA 0.723 5.474 4.550 0.077 -0.155 0.340 44 Y C -0.229 175.717 175.900 0.077 0.000 1.058 44 Y CA -3.192 54.950 58.100 0.069 0.000 1.081 44 Y CB 3.298 41.785 38.460 0.046 0.000 1.295 44 Y HN 0.569 8.587 8.280 -0.438 0.000 0.487 45 I N 0.681 121.387 120.570 0.227 0.000 2.389 45 I HA 0.000 4.420 4.170 0.131 -0.171 0.295 45 I C 0.824 177.055 176.117 0.190 0.000 1.117 45 I CA 0.491 61.882 61.300 0.152 0.000 1.317 45 I CB -1.057 36.988 38.000 0.075 0.000 1.431 45 I HN 0.205 8.560 8.210 0.241 0.000 0.521 46 H N 10.071 129.208 119.070 0.112 0.000 2.289 46 H HA -0.324 4.303 4.556 0.118 0.000 0.296 46 H C -0.539 174.830 175.328 0.068 0.000 1.091 46 H CA 2.076 58.186 56.048 0.104 0.000 1.274 46 H CB 0.722 30.553 29.762 0.116 0.000 1.364 46 H HN 0.328 8.762 8.280 0.292 0.022 0.490 47 E N -5.301 115.078 120.200 0.299 0.000 2.431 47 E HA 0.049 4.493 4.350 0.156 0.000 0.287 47 E C -2.439 174.227 176.600 0.111 0.000 1.032 47 E CA -0.648 55.869 56.400 0.196 0.000 0.839 47 E CB 2.994 32.840 29.700 0.244 0.000 1.218 47 E HN -0.776 7.730 8.360 0.243 0.000 0.424 48 V N 5.064 125.042 119.914 0.106 0.000 2.352 48 V HA -0.045 4.124 4.120 0.082 0.000 0.253 48 V C -0.116 176.082 176.094 0.172 0.000 1.083 48 V CA 0.205 62.580 62.300 0.125 0.000 0.993 48 V CB -0.092 31.807 31.823 0.128 0.000 1.111 48 V HN 0.298 8.552 8.190 0.107 0.000 0.490 49 I N 8.068 128.681 120.570 0.073 0.000 2.741 49 I HA -0.149 4.015 4.170 -0.010 0.000 0.288 49 I C -1.452 174.591 176.117 -0.123 0.000 1.192 49 I CA -1.256 60.037 61.300 -0.012 0.000 1.426 49 I CB 0.071 38.036 38.000 -0.058 0.000 1.367 49 I HN -0.333 7.900 8.210 0.039 0.000 0.563 50 P HA -0.096 2.946 4.420 -2.296 0.000 0.269 50 P C -0.532 176.354 177.300 -0.691 0.000 1.263 50 P CA 0.251 62.800 63.100 -0.919 0.000 0.813 50 P CB -0.681 30.743 31.700 -0.459 0.000 0.868 51 G N 4.017 112.341 108.800 -0.792 0.000 2.147 51 G HA2 -0.195 3.604 3.960 -0.268 0.000 0.128 51 G HA3 -0.195 3.615 3.960 -0.251 0.000 0.128 51 G C -1.014 173.802 174.900 -0.140 0.000 1.026 51 G CA -0.417 44.488 45.100 -0.325 0.000 0.693 51 G HN 0.148 7.649 8.290 -1.314 0.000 0.499 52 G N -1.117 107.635 108.800 -0.080 0.000 2.601 52 G HA2 0.435 4.390 3.960 -0.009 0.000 0.317 52 G HA3 0.435 4.396 3.960 0.001 0.000 0.317 52 G C -1.009 173.945 174.900 0.090 0.000 1.246 52 G CA -1.480 43.625 45.100 0.010 0.000 1.012 52 G HN -0.865 7.351 8.290 -0.123 0.000 0.494 53 D N 0.307 120.753 120.400 0.077 0.000 2.084 53 D HA -0.096 4.637 4.640 0.156 0.000 0.196 53 D C 1.982 178.352 176.300 0.117 0.000 0.985 53 D CA 3.691 57.775 54.000 0.140 0.000 0.826 53 D CB 0.371 41.322 40.800 0.251 0.000 0.978 53 D HN -0.323 8.061 8.370 0.022 0.000 0.456 54 C N -0.882 118.450 119.300 0.053 0.000 2.429 54 C HA -0.329 4.150 4.460 0.031 0.000 0.277 54 C C 1.070 176.092 174.990 0.054 0.000 1.262 54 C CA 4.489 63.523 59.018 0.027 0.000 1.733 54 C CB -0.652 27.063 27.740 -0.042 0.000 2.010 54 C HN -0.502 7.724 8.230 -0.007 0.000 0.483 55 Y N 0.396 120.680 120.300 -0.027 0.000 2.096 55 Y HA -0.584 3.953 4.550 -0.022 0.000 0.278 55 Y C 1.140 177.038 175.900 -0.004 0.000 1.192 55 Y CA 3.841 61.931 58.100 -0.017 0.000 1.143 55 Y CB -0.131 38.321 38.460 -0.013 0.000 0.963 55 Y HN 0.369 8.763 8.280 0.190 0.000 0.505 56 K N -3.167 117.327 120.400 0.156 0.000 2.057 56 K HA -0.323 4.027 4.320 0.050 0.000 0.207 56 K C 1.882 178.475 176.600 -0.011 0.000 1.049 56 K CA 2.613 58.944 56.287 0.072 0.000 0.931 56 K CB -0.534 32.037 32.500 0.119 0.000 0.714 56 K HN -0.333 8.063 8.250 0.242 -0.001 0.440 57 D N -4.411 115.992 120.400 0.005 0.000 2.103 57 D HA -0.265 4.380 4.640 0.008 0.000 0.190 57 D C 1.364 177.636 176.300 -0.048 0.000 0.997 57 D CA 2.494 56.489 54.000 -0.007 0.000 0.833 57 D CB 0.120 40.924 40.800 0.006 0.000 0.961 57 D HN -0.826 7.479 8.370 0.038 0.087 0.447 58 G N -1.227 107.519 108.800 -0.090 0.000 2.363 58 G HA2 -0.379 3.483 3.960 -0.163 0.000 0.238 58 G HA3 -0.379 3.517 3.960 -0.107 0.000 0.238 58 G C 0.628 175.486 174.900 -0.071 0.000 1.062 58 G CA 0.661 45.693 45.100 -0.113 0.000 0.629 58 G HN 0.216 8.451 8.290 -0.091 0.000 0.514 59 R N -0.149 120.326 120.500 -0.041 0.000 2.178 59 R HA -0.323 4.033 4.340 0.027 0.000 0.257 59 R C -0.119 176.151 176.300 -0.050 0.000 1.163 59 R CA 2.004 58.100 56.100 -0.006 0.000 0.981 59 R CB 0.037 30.350 30.300 0.022 0.000 0.878 59 R HN 0.199 8.329 8.270 -0.034 0.120 0.454 60 L N -5.019 116.113 121.223 -0.151 0.000 2.387 60 L HA 0.075 4.235 4.340 -0.299 0.000 0.266 60 L C -1.646 175.155 176.870 -0.115 0.000 1.059 60 L CA -0.757 53.939 54.840 -0.240 0.000 0.801 60 L CB 1.275 43.125 42.059 -0.348 0.000 1.223 60 L HN -0.445 7.684 8.230 -0.132 0.022 0.456 61 K N -2.352 118.001 120.400 -0.078 0.000 2.578 61 K HA 0.246 4.546 4.320 -0.034 0.000 0.287 61 K C -2.737 173.867 176.600 0.007 0.000 1.010 61 K CA -2.391 53.881 56.287 -0.026 0.000 0.889 61 K CB 2.573 35.069 32.500 -0.006 0.000 1.514 61 K HN -0.074 8.116 8.250 -0.100 0.000 0.424 62 P HA 0.006 4.675 4.420 0.069 -0.208 0.270 62 P C -0.023 177.297 177.300 0.033 0.000 1.242 62 P CA 0.151 63.279 63.100 0.047 0.000 0.768 62 P CB -0.418 31.312 31.700 0.051 0.000 0.820 63 G N 6.044 114.876 108.800 0.053 0.000 2.284 63 G HA2 -0.316 3.622 3.960 -0.036 0.000 0.201 63 G HA3 -0.316 3.632 3.960 -0.021 0.000 0.201 63 G C -0.561 174.373 174.900 0.057 0.000 0.998 63 G CA -0.344 44.761 45.100 0.009 0.000 0.651 63 G HN 0.200 8.449 8.290 0.093 0.097 0.489 64 D N 2.116 122.589 120.400 0.123 0.000 2.382 64 D HA -0.008 4.746 4.640 0.190 0.000 0.245 64 D C -1.093 175.385 176.300 0.296 0.000 1.120 64 D CA 1.622 55.745 54.000 0.206 0.000 0.890 64 D CB 0.920 41.855 40.800 0.226 0.000 1.201 64 D HN -0.670 7.695 8.370 0.097 0.063 0.433 65 Q N 3.268 123.272 119.800 0.341 0.000 2.307 65 Q HA 0.148 4.937 4.340 0.492 -0.153 0.259 65 Q C -0.539 175.641 176.000 0.300 0.000 0.998 65 Q CA 0.213 56.242 55.803 0.377 0.000 0.923 65 Q CB 0.743 29.683 28.738 0.337 0.000 1.196 65 Q HN 0.420 8.869 8.270 0.299 0.000 0.416 66 L N 4.519 125.863 121.223 0.203 0.000 2.479 66 L HA -0.119 4.386 4.340 0.274 0.000 0.248 66 L C -0.388 176.560 176.870 0.130 0.000 1.205 66 L CA 1.023 55.969 54.840 0.177 0.000 0.817 66 L CB 0.837 42.946 42.059 0.084 0.000 1.162 66 L HN 0.493 8.710 8.230 0.153 0.106 0.486 67 V N -3.049 116.940 119.914 0.125 0.000 3.219 67 V HA 0.176 4.286 4.120 -0.017 0.000 0.214 67 V C -1.478 174.628 176.094 0.020 0.000 1.433 67 V CA 0.723 63.041 62.300 0.030 0.000 1.301 67 V CB 2.724 34.522 31.823 -0.042 0.000 1.160 67 V HN 0.229 8.516 8.190 0.163 0.000 0.505 68 S N -2.591 113.159 115.700 0.083 0.000 2.556 68 S HA 0.187 4.680 4.470 0.038 0.000 0.280 68 S C -2.386 172.273 174.600 0.099 0.000 1.141 68 S CA 0.072 58.314 58.200 0.070 0.000 0.883 68 S CB 2.185 65.423 63.200 0.065 0.000 1.103 68 S HN -0.549 7.849 8.310 0.146 0.000 0.453 69 I N 2.095 122.707 120.570 0.069 0.000 2.465 69 I HA 0.519 4.948 4.170 0.105 -0.196 0.291 69 I C 0.628 176.811 176.117 0.111 0.000 1.014 69 I CA -1.431 59.915 61.300 0.077 0.000 1.093 69 I CB 3.519 41.523 38.000 0.007 0.000 1.267 69 I HN 0.171 8.410 8.210 0.048 0.000 0.431 70 N N 7.136 125.944 118.700 0.181 0.000 2.858 70 N HA -0.409 4.493 4.740 0.270 0.000 0.221 70 N C -0.811 174.780 175.510 0.134 0.000 0.175 70 N CA 2.904 56.082 53.050 0.213 0.000 4.001 70 N CB -0.124 38.505 38.487 0.235 0.000 0.946 70 N HN 0.685 9.187 8.380 0.203 0.000 0.234 71 K N -3.996 116.465 120.400 0.101 0.000 3.223 71 K HA 0.120 4.488 4.320 0.080 0.000 0.136 71 K C -1.529 175.104 176.600 0.054 0.000 0.971 71 K CA 0.396 56.728 56.287 0.075 0.000 1.041 71 K CB 0.479 33.017 32.500 0.064 0.000 0.652 71 K HN 0.168 8.417 8.250 0.096 0.059 0.370 72 E N 0.549 120.779 120.200 0.050 0.000 2.450 72 E HA 0.219 4.583 4.350 0.024 0.000 0.248 72 E C -1.749 174.862 176.600 0.019 0.000 0.930 72 E CA -1.857 54.560 56.400 0.028 0.000 0.854 72 E CB 2.779 32.490 29.700 0.019 0.000 1.355 72 E HN -0.515 7.882 8.360 0.061 0.000 0.402 73 S N -0.492 115.210 115.700 0.003 0.000 2.454 73 S HA 0.217 4.681 4.470 -0.010 0.000 0.306 73 S C -0.472 174.118 174.600 -0.016 0.000 1.100 73 S CA -0.495 57.699 58.200 -0.010 0.000 1.087 73 S CB 1.159 64.349 63.200 -0.017 0.000 1.019 73 S HN 0.113 8.423 8.310 0.000 0.000 0.480 74 M N 3.092 122.679 119.600 -0.020 0.000 2.379 74 M HA 0.236 4.699 4.480 -0.028 0.000 0.265 74 M C -0.462 175.813 176.300 -0.040 0.000 1.095 74 M CA -1.132 54.152 55.300 -0.027 0.000 1.075 74 M CB 1.337 33.927 32.600 -0.015 0.000 1.443 74 M HN 0.611 8.805 8.290 -0.022 0.082 0.519 75 I N -0.222 120.322 120.570 -0.044 0.000 2.471 75 I HA -0.119 4.018 4.170 -0.054 0.000 0.286 75 I C 0.545 176.638 176.117 -0.039 0.000 1.079 75 I CA 0.296 61.566 61.300 -0.049 0.000 1.398 75 I CB -0.782 37.182 38.000 -0.061 0.000 1.403 75 I HN -0.778 7.405 8.210 -0.044 0.000 0.530 76 G N 6.219 114.997 108.800 -0.038 0.000 2.371 76 G HA2 -0.330 3.615 3.960 -0.024 0.000 0.299 76 G HA3 -0.330 3.617 3.960 -0.021 0.000 0.299 76 G C -1.388 173.500 174.900 -0.019 0.000 1.014 76 G CA 0.706 45.791 45.100 -0.025 0.000 1.097 76 G HN 0.279 8.541 8.290 -0.047 0.000 0.512 77 V N -2.426 117.477 119.914 -0.019 0.000 3.158 77 V HA 0.315 4.430 4.120 -0.008 0.000 0.315 77 V C -1.578 174.522 176.094 0.009 0.000 1.148 77 V CA -3.194 59.100 62.300 -0.009 0.000 1.042 77 V CB 3.287 35.099 31.823 -0.017 0.000 1.101 77 V HN -0.642 7.532 8.190 -0.027 0.000 0.448 78 S N 1.474 117.183 115.700 0.014 0.000 2.548 78 S HA 0.090 4.598 4.470 0.063 0.000 0.277 78 S C 0.796 175.436 174.600 0.067 0.000 1.315 78 S CA -0.225 58.001 58.200 0.044 0.000 1.050 78 S CB 0.902 64.117 63.200 0.025 0.000 0.918 78 S HN 0.352 8.662 8.310 0.001 0.000 0.497 79 F N 7.520 127.452 119.950 -0.029 0.000 2.115 79 F HA -0.454 4.050 4.527 -0.039 0.000 0.300 79 F C 1.053 176.839 175.800 -0.022 0.000 1.092 79 F CA 3.900 61.884 58.000 -0.027 0.000 1.245 79 F CB -0.120 38.872 39.000 -0.013 0.000 0.995 79 F HN 0.790 9.236 8.300 0.243 0.000 0.481 80 E N -3.145 116.944 120.200 -0.186 0.000 2.106 80 E HA -0.351 3.697 4.350 -0.503 0.000 0.192 80 E C 2.366 178.840 176.600 -0.211 0.000 0.984 80 E CA 3.518 59.751 56.400 -0.279 0.000 0.806 80 E CB -0.840 28.800 29.700 -0.100 0.000 0.750 80 E HN 0.274 8.655 8.360 0.044 0.005 0.458 81 E N 0.064 120.194 120.200 -0.117 0.000 2.005 81 E HA -0.307 3.997 4.350 -0.077 0.000 0.198 81 E C 1.953 178.489 176.600 -0.107 0.000 1.010 81 E CA 2.896 59.245 56.400 -0.086 0.000 0.825 81 E CB -0.650 29.023 29.700 -0.045 0.000 0.769 81 E HN -0.804 7.419 8.360 -0.074 0.093 0.456 82 A N -1.212 121.545 122.820 -0.104 0.000 1.915 82 A HA -0.352 3.927 4.320 -0.069 0.000 0.220 82 A C 2.385 179.884 177.584 -0.142 0.000 1.198 82 A CA 3.269 55.247 52.037 -0.099 0.000 0.647 82 A CB -0.535 18.421 19.000 -0.074 0.000 0.825 82 A HN -0.267 7.834 8.150 -0.083 0.000 0.456 83 K N -3.155 117.104 120.400 -0.236 0.000 2.155 83 K HA -0.308 3.888 4.320 -0.207 0.000 0.203 83 K C 2.042 178.532 176.600 -0.183 0.000 1.052 83 K CA 3.112 59.246 56.287 -0.254 0.000 0.948 83 K CB -0.126 32.118 32.500 -0.427 0.000 0.728 83 K HN -0.611 7.450 8.250 -0.307 0.005 0.448 84 S N -0.355 115.249 115.700 -0.160 0.000 2.447 84 S HA -0.206 4.200 4.470 -0.107 0.000 0.233 84 S C 2.247 176.801 174.600 -0.076 0.000 1.006 84 S CA 2.831 60.966 58.200 -0.108 0.000 0.957 84 S CB -0.230 62.916 63.200 -0.089 0.000 0.773 84 S HN -0.095 7.876 8.310 -0.179 0.231 0.507 85 I N 1.785 122.310 120.570 -0.075 0.000 2.233 85 I HA -0.480 3.674 4.170 -0.026 0.000 0.243 85 I C 1.275 177.360 176.117 -0.053 0.000 1.093 85 I CA 3.918 65.190 61.300 -0.046 0.000 1.380 85 I CB 0.111 38.089 38.000 -0.036 0.000 1.067 85 I HN -0.086 7.921 8.210 -0.093 0.148 0.413 86 I N -1.625 118.885 120.570 -0.100 0.000 2.087 86 I HA -0.609 3.444 4.170 -0.195 0.000 0.240 86 I C 2.842 178.881 176.117 -0.129 0.000 1.054 86 I CA 4.191 65.395 61.300 -0.159 0.000 1.311 86 I CB -0.501 37.384 38.000 -0.192 0.000 1.024 86 I HN -0.733 7.412 8.210 -0.109 0.000 0.402 87 T N -0.413 114.084 114.554 -0.095 0.000 3.007 87 T HA -0.222 4.096 4.350 -0.053 0.000 0.270 87 T C 1.067 175.762 174.700 -0.008 0.000 1.107 87 T CA 2.802 64.870 62.100 -0.054 0.000 1.118 87 T CB -0.202 68.631 68.868 -0.058 0.000 0.889 87 T HN -0.607 7.570 8.240 -0.105 0.000 0.506 88 R N -0.594 119.901 120.500 -0.007 0.000 2.246 88 R HA -0.039 4.313 4.340 0.019 0.000 0.199 88 R C -0.124 176.213 176.300 0.063 0.000 0.984 88 R CA 0.221 56.333 56.100 0.019 0.000 1.015 88 R CB 0.415 30.717 30.300 0.002 0.000 0.930 88 R HN -0.653 7.426 8.270 -0.030 0.172 0.475 89 A N -2.047 120.830 122.820 0.095 0.000 2.492 89 A HA -0.215 4.285 4.320 0.172 -0.076 0.236 89 A C 0.958 178.694 177.584 0.253 0.000 1.078 89 A CA 0.322 52.488 52.037 0.215 0.000 0.773 89 A CB 0.562 19.764 19.000 0.337 0.000 1.023 89 A HN -0.054 7.953 8.150 0.046 0.171 0.504 90 K N 0.852 121.382 120.400 0.216 0.000 2.023 90 K HA -0.374 3.982 4.320 0.061 0.000 0.227 90 K C 0.404 177.076 176.600 0.121 0.000 1.054 90 K CA 1.573 57.914 56.287 0.090 0.000 0.977 90 K CB 0.082 32.557 32.500 -0.041 0.000 0.733 90 K HN -0.006 8.643 8.250 0.221 -0.267 0.451 91 L N -5.046 116.287 121.223 0.183 0.000 0.595 91 L HA -0.276 4.308 4.340 0.407 0.000 0.356 91 L C -0.622 176.279 176.870 0.051 0.000 1.004 91 L CA 0.748 55.738 54.840 0.250 0.000 1.223 91 L CB 0.264 42.495 42.059 0.287 0.000 0.049 91 L HN -0.279 7.994 8.230 0.071 0.000 0.097 92 R N -1.239 119.287 120.500 0.042 0.000 3.405 92 R HA -0.491 3.848 4.340 -0.002 0.000 0.258 92 R C -1.020 175.248 176.300 -0.054 0.000 1.030 92 R CA 1.297 57.396 56.100 -0.002 0.000 0.691 92 R CB -0.656 29.657 30.300 0.021 0.000 1.093 92 R HN 0.495 8.832 8.270 0.113 0.000 0.448 93 S N -2.993 112.630 115.700 -0.128 0.000 2.694 93 S HA 0.043 4.459 4.470 -0.089 0.000 0.286 93 S C -0.557 173.954 174.600 -0.147 0.000 1.080 93 S CA -0.595 57.523 58.200 -0.137 0.000 0.953 93 S CB 1.274 64.366 63.200 -0.179 0.000 1.313 93 S HN -0.262 7.925 8.310 -0.192 0.008 0.555 94 E N -0.628 119.487 120.200 -0.141 0.000 2.290 94 E HA 0.083 4.368 4.350 -0.108 0.000 0.199 94 E C -0.378 176.131 176.600 -0.151 0.000 0.912 94 E CA 0.231 56.559 56.400 -0.120 0.000 0.924 94 E CB 0.535 30.187 29.700 -0.081 0.000 0.901 94 E HN 0.189 8.469 8.360 -0.134 0.000 0.487 95 S N 1.100 116.695 115.700 -0.176 0.000 2.576 95 S HA 0.153 4.543 4.470 -0.133 0.000 0.276 95 S C -1.483 172.937 174.600 -0.300 0.000 1.339 95 S CA -1.930 56.161 58.200 -0.182 0.000 1.039 95 S CB -0.793 62.321 63.200 -0.144 0.000 0.902 95 S HN -0.492 7.717 8.310 -0.168 0.000 0.516 96 P HA 0.017 4.227 4.420 -0.351 0.000 0.288 96 P C -0.859 176.257 177.300 -0.307 0.000 1.291 96 P CA -0.305 62.638 63.100 -0.262 0.000 0.766 96 P CB 0.683 32.335 31.700 -0.081 0.000 1.242 97 W N -1.609 119.699 121.300 0.012 0.000 2.335 97 W HA 0.070 4.738 4.660 0.014 0.000 0.307 97 W C -1.100 175.432 176.519 0.022 0.000 1.117 97 W CA -1.102 56.251 57.345 0.014 0.000 1.228 97 W CB 1.434 30.899 29.460 0.009 0.000 1.240 97 W HN 0.333 8.454 8.180 0.077 0.105 0.468 98 E N 6.762 127.148 120.200 0.309 0.000 1.996 98 E HA 0.159 4.607 4.350 0.164 0.000 0.280 98 E C -1.306 175.412 176.600 0.196 0.000 1.092 98 E CA -0.415 56.106 56.400 0.201 0.000 0.862 98 E CB 0.592 30.387 29.700 0.159 0.000 1.066 98 E HN 0.594 9.175 8.360 0.369 0.000 0.396 99 I N 6.298 126.971 120.570 0.172 0.000 2.336 99 I HA 0.250 4.498 4.170 0.129 0.000 0.292 99 I C -2.001 174.262 176.117 0.242 0.000 0.991 99 I CA -2.654 58.735 61.300 0.148 0.000 1.227 99 I CB -0.030 38.004 38.000 0.056 0.000 1.366 99 I HN 0.183 8.491 8.210 0.164 0.000 0.466 100 A N 7.752 130.761 122.820 0.314 0.000 2.335 100 A HA 0.594 5.317 4.320 0.481 -0.114 0.304 100 A C -2.435 175.541 177.584 0.653 0.000 1.118 100 A CA -1.498 50.849 52.037 0.516 0.000 0.757 100 A CB 2.796 22.127 19.000 0.552 0.000 1.188 100 A HN -0.035 8.260 8.150 0.241 0.000 0.460 101 F N -0.681 119.480 119.950 0.352 0.000 3.016 101 F HA 0.546 5.233 4.527 0.267 0.000 0.324 101 F C -3.212 172.788 175.800 0.333 0.000 1.196 101 F CA -2.916 55.255 58.000 0.285 0.000 0.929 101 F CB 1.934 41.028 39.000 0.157 0.000 1.440 101 F HN 0.682 9.403 8.300 0.702 0.000 0.505 102 I N -0.813 119.728 120.570 -0.048 0.000 2.354 102 I HA 0.280 4.492 4.170 -0.164 -0.141 0.292 102 I C -1.026 174.857 176.117 -0.391 0.000 0.989 102 I CA -0.522 60.673 61.300 -0.176 0.000 1.188 102 I CB 1.457 39.480 38.000 0.038 0.000 1.342 102 I HN -0.311 8.048 8.210 0.247 0.000 0.457 103 R N 9.059 129.282 120.500 -0.462 0.000 2.437 103 R HA 0.341 4.578 4.340 -0.172 0.000 0.310 103 R C -1.297 174.928 176.300 -0.125 0.000 0.955 103 R CA -0.866 55.055 56.100 -0.299 0.000 0.851 103 R CB 2.345 32.423 30.300 -0.371 0.000 1.161 103 R HN 0.107 8.127 8.270 -0.417 0.000 0.446 104 S N 3.959 119.630 115.700 -0.048 0.000 2.581 104 S HA 0.109 4.561 4.470 -0.031 0.000 0.306 104 S C -0.779 173.819 174.600 -0.003 0.000 1.080 104 S CA 0.721 58.906 58.200 -0.025 0.000 0.925 104 S CB 0.800 63.986 63.200 -0.023 0.000 1.128 104 S HN 0.083 8.382 8.310 -0.017 0.000 0.451 105 G N 3.625 112.424 108.800 -0.002 0.000 2.660 105 G HA2 0.244 4.206 3.960 0.004 0.000 0.290 105 G HA3 0.244 4.210 3.960 0.010 0.000 0.290 105 G C -3.009 171.892 174.900 0.001 0.000 1.432 105 G CA -0.329 44.773 45.100 0.004 0.000 0.807 105 G HN 0.001 8.287 8.290 -0.007 0.000 0.485 106 P HA 0.092 4.511 4.420 -0.002 0.000 0.271 106 P C -1.373 175.927 177.300 0.000 0.000 1.233 106 P CA -0.080 63.020 63.100 -0.000 0.000 0.764 106 P CB 0.734 32.434 31.700 -0.001 0.000 0.825 107 S N 2.641 118.340 115.700 -0.001 0.000 2.594 107 S HA 0.109 4.580 4.470 0.001 0.000 0.296 107 S C -1.081 173.518 174.600 -0.001 0.000 1.124 107 S CA 0.031 58.231 58.200 -0.000 0.000 1.011 107 S CB 0.961 64.160 63.200 -0.000 0.000 1.016 107 S HN -0.017 8.292 8.310 -0.002 0.000 0.485 108 S N 3.235 118.934 115.700 -0.001 0.000 3.568 108 S HA -0.213 4.256 4.470 -0.001 0.000 0.835 108 S C 0.602 175.201 174.600 -0.002 0.000 1.288 108 S CA 0.780 58.980 58.200 -0.001 0.000 0.971 108 S CB 0.402 63.601 63.200 -0.001 0.000 0.503 108 S HN 0.373 8.683 8.310 -0.000 0.000 0.380 109 G N 0.000 108.799 108.800 -0.001 0.000 5.446 109 G HA2 0.000 nan 3.960 nan 0.000 0.244 109 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 109 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 109 G HN 0.000 8.289 8.290 -0.001 0.000 0.925