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 1x4c_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGPP SRRSENRVVV SGLPPSGSWQ DLKDHMREAG DVCYADVYRD DATA SEQUENCE GTGVVEFVRK EDMTYAVRKL DNTKFRSHEG ETAYIRVKVD GPRSPSYGRS DATA SEQUENCE RSSGPSSG 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 3.946 3.960 -0.024 0.000 0.244 1 G C 0.000 174.877 174.900 -0.038 0.000 0.946 1 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 2 S N 5.090 120.769 115.700 -0.035 0.000 2.699 2 S HA 0.113 4.546 4.470 -0.062 0.000 0.251 2 S C -0.716 173.867 174.600 -0.028 0.000 1.179 2 S CA -0.498 57.677 58.200 -0.043 0.000 1.200 2 S CB 0.034 63.212 63.200 -0.038 0.000 0.848 2 S HN 0.191 8.486 8.310 -0.025 0.000 0.472 3 S N -0.783 114.902 115.700 -0.025 0.000 3.657 3 S HA -0.201 4.258 4.470 -0.017 0.000 0.793 3 S C -0.785 173.808 174.600 -0.012 0.000 1.375 3 S CA 0.969 59.159 58.200 -0.018 0.000 1.212 3 S CB 0.566 63.755 63.200 -0.018 0.000 0.468 3 S HN -0.558 7.633 8.310 -0.028 0.102 0.550 4 G N -0.185 108.609 108.800 -0.009 0.000 2.632 4 G HA2 0.100 4.057 3.960 -0.005 0.000 0.292 4 G HA3 0.100 4.056 3.960 -0.006 0.000 0.292 4 G C -1.990 172.907 174.900 -0.006 0.000 1.465 4 G CA -0.070 45.026 45.100 -0.006 0.000 0.824 4 G HN -0.220 8.063 8.290 -0.010 0.000 0.509 5 S N 0.571 116.268 115.700 -0.005 0.000 2.571 5 S HA 0.472 4.938 4.470 -0.006 0.000 0.284 5 S C -1.058 173.539 174.600 -0.006 0.000 1.128 5 S CA 0.129 58.325 58.200 -0.006 0.000 0.970 5 S CB 0.784 63.980 63.200 -0.006 0.000 1.039 5 S HN 0.011 8.319 8.310 -0.004 0.000 0.485 6 S N 1.844 117.540 115.700 -0.006 0.000 2.704 6 S HA 0.424 4.890 4.470 -0.007 0.000 0.296 6 S C -1.084 173.512 174.600 -0.008 0.000 1.138 6 S CA -0.223 57.972 58.200 -0.007 0.000 0.875 6 S CB 1.258 64.454 63.200 -0.007 0.000 1.151 6 S HN 0.166 8.472 8.310 -0.007 0.000 0.500 7 G N 1.494 110.289 108.800 -0.009 0.000 2.610 7 G HA2 -0.141 3.814 3.960 -0.009 0.000 0.136 7 G HA3 -0.141 3.814 3.960 -0.008 0.000 0.136 7 G C -1.068 173.826 174.900 -0.010 0.000 1.070 7 G CA 0.328 45.423 45.100 -0.009 0.000 0.812 7 G HN 0.539 8.823 8.290 -0.009 0.000 0.495 8 G N 0.544 109.337 108.800 -0.011 0.000 3.394 8 G HA2 0.086 4.039 3.960 -0.011 0.000 0.132 8 G HA3 0.086 4.038 3.960 -0.012 0.000 0.132 8 G C -2.377 172.515 174.900 -0.012 0.000 1.220 8 G CA 0.413 45.506 45.100 -0.012 0.000 1.421 8 G HN -0.046 8.237 8.290 -0.011 0.000 0.711 9 P HA 0.448 4.862 4.420 -0.011 0.000 0.271 9 P C -0.862 176.429 177.300 -0.015 0.000 1.218 9 P CA -1.387 61.706 63.100 -0.012 0.000 0.780 9 P CB -0.292 31.403 31.700 -0.009 0.000 0.901 10 P HA -0.044 4.360 4.420 -0.027 0.000 0.223 10 P C -0.486 176.796 177.300 -0.029 0.000 1.151 10 P CA 0.328 63.410 63.100 -0.030 0.000 0.787 10 P CB 0.418 32.090 31.700 -0.047 0.000 0.788 11 S N 1.823 117.509 115.700 -0.024 0.000 3.712 11 S HA -0.349 4.106 4.470 -0.024 0.000 0.442 11 S C -0.663 173.930 174.600 -0.012 0.000 1.086 11 S CA 1.314 59.505 58.200 -0.016 0.000 1.356 11 S CB -0.594 62.606 63.200 -0.001 0.000 0.876 11 S HN -0.158 8.103 8.310 -0.021 0.037 0.547 12 R N 3.107 123.598 120.500 -0.015 0.000 2.725 12 R HA 0.084 4.421 4.340 -0.005 0.000 0.254 12 R C -1.311 174.983 176.300 -0.011 0.000 1.076 12 R CA 0.211 56.305 56.100 -0.010 0.000 0.940 12 R CB 1.947 32.239 30.300 -0.012 0.000 1.260 12 R HN 0.159 8.415 8.270 -0.022 0.000 0.466 13 R N -0.970 119.527 120.500 -0.004 0.000 3.922 13 R HA -0.311 4.029 4.340 0.000 0.000 0.447 13 R C -1.149 175.151 176.300 0.001 0.000 1.035 13 R CA 0.954 57.052 56.100 -0.003 0.000 1.289 13 R CB -0.972 29.323 30.300 -0.008 0.000 1.906 13 R HN 0.518 8.787 8.270 -0.002 0.000 0.540 14 S N -1.377 114.325 115.700 0.002 0.000 2.666 14 S HA 0.027 4.502 4.470 0.009 0.000 0.279 14 S C -0.725 173.889 174.600 0.024 0.000 1.149 14 S CA -0.630 57.576 58.200 0.010 0.000 1.020 14 S CB 1.121 64.324 63.200 0.005 0.000 1.127 14 S HN -0.219 7.987 8.310 -0.000 0.105 0.537 15 E N -5.264 114.959 120.200 0.039 0.000 2.982 15 E HA -0.008 4.371 4.350 0.049 0.000 0.153 15 E C -2.347 174.299 176.600 0.075 0.000 0.973 15 E CA 0.228 56.658 56.400 0.050 0.000 1.470 15 E CB -0.244 29.480 29.700 0.040 0.000 0.986 15 E HN 0.119 8.504 8.360 0.042 0.000 0.358 16 N N -4.002 114.754 118.700 0.094 0.000 2.423 16 N HA 0.071 4.913 4.740 0.170 0.000 0.262 16 N C -1.610 174.001 175.510 0.168 0.000 1.467 16 N CA -0.302 52.839 53.050 0.151 0.000 0.847 16 N CB 0.834 39.412 38.487 0.151 0.000 1.394 16 N HN -0.195 8.231 8.380 0.078 0.000 0.495 17 R N 1.071 121.649 120.500 0.131 0.000 2.393 17 R HA 0.591 5.160 4.340 0.106 -0.165 0.315 17 R C -2.030 174.346 176.300 0.126 0.000 0.952 17 R CA -0.864 55.306 56.100 0.116 0.000 0.842 17 R CB 2.152 32.506 30.300 0.091 0.000 1.163 17 R HN -0.162 8.175 8.270 0.111 0.000 0.450 18 V N 3.603 123.596 119.914 0.132 0.000 2.769 18 V HA 0.964 5.365 4.120 0.126 -0.206 0.312 18 V C -1.800 174.349 176.094 0.092 0.000 1.058 18 V CA -3.192 59.190 62.300 0.137 0.000 0.952 18 V CB 2.232 34.192 31.823 0.228 0.000 1.019 18 V HN 0.962 9.209 8.190 0.094 0.000 0.445 19 V N 2.638 122.602 119.914 0.083 0.000 2.472 19 V HA 0.159 4.430 4.120 0.080 -0.104 0.290 19 V C -0.866 175.258 176.094 0.051 0.000 1.037 19 V CA -0.453 61.889 62.300 0.070 0.000 0.908 19 V CB 1.531 33.391 31.823 0.061 0.000 0.985 19 V HN 0.221 8.462 8.190 0.085 0.000 0.454 20 V N 6.779 126.713 119.914 0.035 0.000 2.483 20 V HA 0.953 5.320 4.120 -0.000 -0.247 0.295 20 V C -0.305 175.790 176.094 0.002 0.000 1.035 20 V CA -2.539 59.758 62.300 -0.005 0.000 0.896 20 V CB 1.311 33.092 31.823 -0.070 0.000 0.986 20 V HN 0.657 8.768 8.190 0.053 0.111 0.447 21 S N 3.422 119.116 115.700 -0.010 0.000 2.661 21 S HA 0.630 5.215 4.470 0.009 -0.110 0.285 21 S C 0.411 175.007 174.600 -0.006 0.000 1.138 21 S CA -1.429 56.772 58.200 0.002 0.000 0.855 21 S CB 3.204 66.413 63.200 0.015 0.000 1.136 21 S HN 0.287 8.588 8.310 -0.016 0.000 0.484 22 G N 1.292 110.097 108.800 0.009 0.000 2.198 22 G HA2 -0.403 3.576 3.960 0.031 0.000 0.257 22 G HA3 -0.403 3.707 3.960 0.042 -0.124 0.257 22 G C -0.743 174.159 174.900 0.003 0.000 1.042 22 G CA 0.594 45.708 45.100 0.023 0.000 0.791 22 G HN 0.021 8.320 8.290 0.014 0.000 0.502 23 L N -0.111 121.096 121.223 -0.026 0.000 2.371 23 L HA 0.219 4.508 4.340 -0.086 0.000 0.272 23 L C -1.219 175.652 176.870 0.003 0.000 1.124 23 L CA -1.912 52.895 54.840 -0.056 0.000 0.816 23 L CB 0.869 42.865 42.059 -0.106 0.000 1.129 23 L HN -0.081 8.011 8.230 -0.017 0.127 0.448 24 P HA 0.320 4.753 4.420 0.023 0.000 0.272 24 P C -1.204 176.110 177.300 0.022 0.000 1.240 24 P CA -1.437 61.684 63.100 0.036 0.000 0.791 24 P CB -0.823 30.911 31.700 0.057 0.000 0.978 25 P HA -0.009 4.423 4.420 0.019 0.000 0.230 25 P C -0.292 177.011 177.300 0.005 0.000 1.158 25 P CA 1.468 64.575 63.100 0.011 0.000 0.769 25 P CB -0.020 31.684 31.700 0.007 0.000 0.807 26 S N -3.019 112.673 115.700 -0.013 0.000 2.526 26 S HA 0.127 4.587 4.470 -0.017 0.000 0.220 26 S C 0.392 174.955 174.600 -0.060 0.000 1.017 26 S CA 0.281 58.453 58.200 -0.047 0.000 0.930 26 S CB 0.656 63.795 63.200 -0.103 0.000 0.856 26 S HN 0.122 8.359 8.310 -0.012 0.066 0.497 27 G N 1.955 110.762 108.800 0.011 0.000 2.365 27 G HA2 -0.055 3.969 3.960 0.107 0.000 0.249 27 G HA3 -0.055 4.004 3.960 0.164 0.000 0.249 27 G C -1.247 173.694 174.900 0.067 0.000 1.288 27 G CA 0.171 45.329 45.100 0.097 0.000 0.887 27 G HN -0.831 7.346 8.290 0.025 0.128 0.524 28 S N 3.053 118.816 115.700 0.104 0.000 2.600 28 S HA 0.195 4.689 4.470 0.040 0.000 0.300 28 S C 0.796 175.382 174.600 -0.024 0.000 1.087 28 S CA -2.148 56.075 58.200 0.037 0.000 0.965 28 S CB 2.111 65.324 63.200 0.022 0.000 1.089 28 S HN -0.083 8.327 8.310 0.167 0.000 0.496 29 W N 4.021 125.292 121.300 -0.049 0.000 2.318 29 W HA -0.357 4.210 4.660 -0.155 0.000 0.313 29 W C 0.593 177.085 176.519 -0.044 0.000 1.221 29 W CA 3.357 60.636 57.345 -0.111 0.000 1.266 29 W CB -0.806 28.545 29.460 -0.181 0.000 1.150 29 W HN 0.683 8.944 8.180 0.135 0.000 0.496 30 Q N -0.409 118.384 119.800 -1.678 0.000 2.133 30 Q HA -0.470 2.125 4.340 -2.908 0.000 0.208 30 Q C 2.459 178.149 176.000 -0.516 0.000 0.991 30 Q CA 3.179 57.914 55.803 -1.781 0.000 0.867 30 Q CB -0.435 27.455 28.738 -1.413 0.000 0.911 30 Q HN 0.096 7.109 8.270 -2.094 0.000 0.417 31 D N -0.734 119.555 120.400 -0.186 0.000 2.149 31 D HA -0.144 4.532 4.640 0.060 0.000 0.206 31 D C 2.242 178.730 176.300 0.313 0.000 0.967 31 D CA 2.574 56.648 54.000 0.124 0.000 0.848 31 D CB 0.543 41.513 40.800 0.283 0.000 0.998 31 D HN -0.652 7.478 8.370 -0.214 0.111 0.474 32 L N 0.410 121.775 121.223 0.237 0.000 2.021 32 L HA -0.345 3.957 4.340 -0.064 0.000 0.215 32 L C 1.261 178.231 176.870 0.165 0.000 1.074 32 L CA 2.775 57.643 54.840 0.047 0.000 0.760 32 L CB -0.391 41.560 42.059 -0.179 0.000 0.889 32 L HN 0.219 8.536 8.230 0.145 0.000 0.433 33 K N -2.823 117.685 120.400 0.180 0.000 2.147 33 K HA -0.433 3.954 4.320 0.111 0.000 0.205 33 K C 1.657 178.376 176.600 0.198 0.000 1.049 33 K CA 3.624 60.023 56.287 0.186 0.000 0.936 33 K CB -0.447 32.240 32.500 0.311 0.000 0.722 33 K HN 0.319 8.683 8.250 0.197 0.004 0.446 34 D N -2.941 117.577 120.400 0.197 0.000 2.310 34 D HA -0.189 4.531 4.640 0.133 0.000 0.212 34 D C 1.589 178.016 176.300 0.212 0.000 0.965 34 D CA 2.981 57.081 54.000 0.167 0.000 0.879 34 D CB 0.154 41.023 40.800 0.114 0.000 0.921 34 D HN -0.199 8.146 8.370 0.183 0.135 0.510 35 H N -0.848 118.358 119.070 0.227 0.000 2.520 35 H HA 0.002 4.683 4.556 0.208 0.000 0.279 35 H C 1.653 177.121 175.328 0.234 0.000 0.990 35 H CA 2.302 58.504 56.048 0.257 0.000 1.288 35 H CB 0.835 30.861 29.762 0.440 0.000 1.446 35 H HN -0.441 7.902 8.280 0.418 0.188 0.538 36 M N -1.711 118.113 119.600 0.373 0.000 2.492 36 M HA -0.154 4.628 4.480 0.503 0.000 0.262 36 M C 1.673 178.231 176.300 0.431 0.000 1.090 36 M CA -0.426 55.137 55.300 0.439 0.000 1.110 36 M CB -2.038 30.750 32.600 0.313 0.000 1.407 36 M HN -0.499 7.884 8.290 0.327 0.103 0.470 37 R N 0.057 120.719 120.500 0.269 0.000 2.103 37 R HA -0.340 4.234 4.340 0.235 -0.094 0.242 37 R C 2.528 178.923 176.300 0.159 0.000 1.142 37 R CA 3.312 59.533 56.100 0.202 0.000 0.960 37 R CB -0.673 29.704 30.300 0.129 0.000 0.858 37 R HN -0.404 7.964 8.270 0.233 0.042 0.439 38 E N -1.310 118.967 120.200 0.129 0.000 2.208 38 E HA -0.319 4.068 4.350 0.063 0.000 0.202 38 E C 1.144 177.827 176.600 0.140 0.000 1.014 38 E CA 2.758 59.222 56.400 0.107 0.000 0.819 38 E CB -0.612 29.140 29.700 0.087 0.000 0.735 38 E HN -0.318 8.101 8.360 0.116 0.010 0.469 39 A N -3.991 118.936 122.820 0.179 0.000 1.898 39 A HA -0.144 4.288 4.320 0.186 0.000 0.214 39 A C -0.120 177.415 177.584 -0.082 0.000 1.183 39 A CA 1.709 53.795 52.037 0.082 0.000 0.622 39 A CB 0.664 19.597 19.000 -0.112 0.000 0.824 39 A HN -0.230 7.917 8.150 0.232 0.142 0.444 40 G N -3.154 105.676 108.800 0.050 0.000 2.483 40 G HA2 -0.022 3.932 3.960 -0.009 0.000 0.090 40 G HA3 -0.022 3.947 3.960 0.016 0.000 0.090 40 G C -2.391 172.585 174.900 0.128 0.000 0.984 40 G CA 0.266 45.392 45.100 0.042 0.000 1.325 40 G HN -0.232 8.052 8.290 0.157 0.100 0.561 41 D N 2.754 123.258 120.400 0.173 0.000 2.505 41 D HA 0.381 5.106 4.640 0.142 0.000 0.249 41 D C -0.768 175.661 176.300 0.215 0.000 1.082 41 D CA -0.761 53.336 54.000 0.162 0.000 0.839 41 D CB 2.571 43.432 40.800 0.103 0.000 1.317 41 D HN -0.383 8.321 8.370 0.176 -0.228 0.497 42 V N 1.279 121.279 119.914 0.143 0.000 2.686 42 V HA -0.140 3.980 4.120 0.001 0.000 0.295 42 V C -0.218 175.893 176.094 0.029 0.000 1.057 42 V CA 0.646 62.972 62.300 0.043 0.000 1.012 42 V CB 0.964 32.783 31.823 -0.006 0.000 1.006 42 V HN 0.284 8.551 8.190 0.128 0.000 0.477 43 C N 7.767 127.066 119.300 -0.002 0.000 2.964 43 C HA 0.238 4.717 4.460 0.031 0.000 0.358 43 C C -1.272 173.748 174.990 0.050 0.000 1.289 43 C CA -0.943 58.093 59.018 0.030 0.000 1.856 43 C CB 2.317 30.088 27.740 0.051 0.000 2.488 43 C HN 0.742 8.937 8.230 -0.058 0.000 0.604 44 Y N -0.919 119.290 120.300 -0.152 0.000 2.482 44 Y HA 0.145 4.558 4.550 -0.229 0.000 0.334 44 Y C -3.303 172.457 175.900 -0.233 0.000 1.091 44 Y CA -0.553 57.428 58.100 -0.199 0.000 1.027 44 Y CB 2.993 41.357 38.460 -0.160 0.000 1.306 44 Y HN -0.634 7.625 8.280 -0.035 0.000 0.446 45 A N 5.935 128.112 122.820 -1.071 0.000 2.449 45 A HA 0.672 4.652 4.320 -0.802 -0.141 0.302 45 A C -1.923 174.993 177.584 -1.113 0.000 1.048 45 A CA -1.031 50.455 52.037 -0.919 0.000 0.708 45 A CB 3.041 21.846 19.000 -0.326 0.000 1.274 45 A HN 0.345 7.920 8.150 -0.958 0.000 0.410 46 D N -0.024 119.927 120.400 -0.748 0.000 2.787 46 D HA 0.247 4.623 4.640 -0.441 0.000 0.215 46 D C -2.501 173.513 176.300 -0.475 0.000 1.246 46 D CA 0.597 54.261 54.000 -0.561 0.000 0.798 46 D CB 4.335 44.807 40.800 -0.547 0.000 1.649 46 D HN -0.285 7.736 8.370 -0.581 0.000 0.507 47 V N -1.690 117.992 119.914 -0.386 0.000 2.823 47 V HA 0.344 4.199 4.120 -0.441 0.000 0.312 47 V C -2.172 173.648 176.094 -0.456 0.000 1.072 47 V CA -2.264 59.808 62.300 -0.379 0.000 0.937 47 V CB 2.685 34.443 31.823 -0.108 0.000 1.013 47 V HN 0.067 8.117 8.190 -0.234 0.000 0.430 48 Y N 2.663 122.972 120.300 0.016 0.000 2.567 48 Y HA 0.222 4.791 4.550 0.030 0.000 0.333 48 Y C 1.061 176.972 175.900 0.017 0.000 1.106 48 Y CA -1.790 56.323 58.100 0.020 0.000 1.157 48 Y CB 1.829 40.297 38.460 0.014 0.000 1.277 48 Y HN 0.315 8.584 8.280 -0.017 0.000 0.490 49 R N 2.326 122.935 120.500 0.182 0.000 4.464 49 R HA -0.033 4.357 4.340 0.083 0.000 0.229 49 R C -0.973 175.381 176.300 0.090 0.000 1.916 49 R CA 0.923 57.086 56.100 0.105 0.000 1.601 49 R CB -1.526 28.822 30.300 0.081 0.000 1.315 49 R HN 0.489 8.885 8.270 0.210 0.000 0.725 50 D N -0.377 120.085 120.400 0.103 0.000 2.651 50 D HA 0.156 4.824 4.640 0.046 0.000 0.280 50 D C 0.122 176.455 176.300 0.056 0.000 1.496 50 D CA -0.064 53.975 54.000 0.064 0.000 0.792 50 D CB 0.930 41.756 40.800 0.043 0.000 1.144 50 D HN -0.298 8.048 8.370 0.140 0.108 0.470 51 G N -0.249 108.585 108.800 0.057 0.000 2.198 51 G HA2 -0.386 3.731 3.960 0.023 0.000 0.260 51 G HA3 -0.386 3.591 3.960 0.028 0.000 0.260 51 G C -1.019 173.904 174.900 0.037 0.000 1.025 51 G CA 0.977 46.097 45.100 0.035 0.000 0.769 51 G HN 0.029 8.356 8.290 0.062 0.000 0.507 52 T N -4.091 110.514 114.554 0.085 0.000 2.901 52 T HA 0.716 5.213 4.350 0.051 -0.116 0.293 52 T C -1.623 173.188 174.700 0.186 0.000 1.084 52 T CA -2.656 59.514 62.100 0.115 0.000 1.008 52 T CB 3.534 72.475 68.868 0.121 0.000 1.170 52 T HN -0.817 7.466 8.240 0.122 0.031 0.509 53 G N -1.690 107.197 108.800 0.144 0.000 2.682 53 G HA2 0.918 4.934 3.960 -0.007 0.000 0.303 53 G HA3 0.918 4.835 3.960 -0.073 0.000 0.303 53 G C -2.771 172.181 174.900 0.087 0.000 1.341 53 G CA -0.311 44.819 45.100 0.051 0.000 0.784 53 G HN 0.566 8.816 8.290 0.109 0.105 0.497 54 V N -4.495 115.396 119.914 -0.039 0.000 2.789 54 V HA 0.771 5.066 4.120 0.028 -0.158 0.300 54 V C -2.737 173.260 176.094 -0.161 0.000 1.184 54 V CA -1.606 60.692 62.300 -0.003 0.000 0.930 54 V CB 2.806 34.725 31.823 0.159 0.000 1.041 54 V HN 0.435 8.525 8.190 -0.167 0.000 0.430 55 V N 4.308 124.134 119.914 -0.147 0.000 2.769 55 V HA 0.669 4.740 4.120 -0.378 -0.178 0.312 55 V C -1.634 174.302 176.094 -0.262 0.000 1.061 55 V CA -2.465 59.652 62.300 -0.305 0.000 0.931 55 V CB 3.693 35.257 31.823 -0.432 0.000 1.010 55 V HN 0.388 8.536 8.190 -0.071 0.000 0.433 56 E N 4.405 124.460 120.200 -0.242 0.000 2.186 56 E HA 0.676 5.202 4.350 -0.044 -0.202 0.255 56 E C -1.271 175.225 176.600 -0.173 0.000 0.881 56 E CA -2.130 54.215 56.400 -0.091 0.000 0.752 56 E CB 2.931 32.709 29.700 0.130 0.000 1.176 56 E HN 0.513 8.712 8.360 -0.268 0.000 0.421 57 F N 5.304 125.303 119.950 0.083 0.000 2.467 57 F HA 0.045 4.733 4.527 0.070 -0.119 0.362 57 F C 0.784 176.619 175.800 0.058 0.000 1.090 57 F CA 0.794 58.836 58.000 0.070 0.000 1.202 57 F CB 0.222 39.266 39.000 0.073 0.000 1.113 57 F HN 0.287 8.648 8.300 0.103 0.000 0.541 58 V N 1.751 121.788 119.914 0.204 0.000 2.469 58 V HA -0.270 3.909 4.120 0.100 0.000 0.251 58 V C -0.167 176.000 176.094 0.122 0.000 1.064 58 V CA 2.744 65.121 62.300 0.127 0.000 1.066 58 V CB 0.513 32.392 31.823 0.094 0.000 0.667 58 V HN -0.355 7.956 8.190 0.202 0.000 0.461 59 R N -0.668 119.920 120.500 0.147 0.000 2.288 59 R HA 0.231 4.616 4.340 0.074 0.000 0.326 59 R C -0.175 176.182 176.300 0.095 0.000 0.959 59 R CA -1.689 54.467 56.100 0.093 0.000 0.834 59 R CB 0.065 30.398 30.300 0.055 0.000 1.157 59 R HN -0.798 7.708 8.270 0.200 -0.116 0.470 60 K N 6.216 126.665 120.400 0.082 0.000 2.189 60 K HA -0.509 3.877 4.320 0.110 0.000 0.207 60 K C 1.421 178.037 176.600 0.027 0.000 1.046 60 K CA 4.026 60.356 56.287 0.072 0.000 0.928 60 K CB -0.400 32.133 32.500 0.056 0.000 0.720 60 K HN 0.796 9.090 8.250 0.073 0.000 0.458 61 E N -2.743 117.461 120.200 0.008 0.000 2.058 61 E HA -0.354 3.995 4.350 -0.001 0.000 0.194 61 E C 2.244 178.805 176.600 -0.065 0.000 0.997 61 E CA 3.865 60.254 56.400 -0.018 0.000 0.801 61 E CB -0.478 29.205 29.700 -0.028 0.000 0.746 61 E HN 0.385 8.720 8.360 0.019 0.036 0.450 62 D N -1.679 118.648 120.400 -0.121 0.000 2.219 62 D HA -0.258 4.245 4.640 -0.229 0.000 0.205 62 D C 2.000 177.878 176.300 -0.703 0.000 0.970 62 D CA 2.427 56.245 54.000 -0.304 0.000 0.851 62 D CB -0.652 40.020 40.800 -0.213 0.000 0.943 62 D HN 0.020 8.262 8.370 -0.057 0.095 0.488 63 M N 1.591 120.894 119.600 -0.495 0.000 2.062 63 M HA -0.404 3.483 4.480 -0.988 0.000 0.259 63 M C 1.300 177.501 176.300 -0.165 0.000 1.076 63 M CA 4.277 59.353 55.300 -0.372 0.000 1.122 63 M CB 0.201 32.895 32.600 0.155 0.000 1.312 63 M HN -0.671 7.373 8.290 -0.185 0.134 0.412 64 T N 0.527 115.052 114.554 -0.049 0.000 2.803 64 T HA -0.472 3.880 4.350 0.003 0.000 0.269 64 T C 1.711 176.404 174.700 -0.011 0.000 1.052 64 T CA 4.925 67.021 62.100 -0.006 0.000 1.136 64 T CB -0.140 68.740 68.868 0.019 0.000 0.864 64 T HN -0.165 8.057 8.240 -0.029 0.000 0.467 65 Y N 1.050 121.261 120.300 -0.150 0.000 2.243 65 Y HA -0.336 4.167 4.550 -0.078 0.000 0.293 65 Y C 0.318 176.140 175.900 -0.129 0.000 1.124 65 Y CA 3.045 61.069 58.100 -0.127 0.000 1.159 65 Y CB 0.065 38.442 38.460 -0.138 0.000 1.008 65 Y HN -0.535 7.739 8.280 0.032 0.025 0.527 66 A N -0.585 122.150 122.820 -0.142 0.000 1.902 66 A HA -0.352 3.911 4.320 -0.096 0.000 0.217 66 A C 2.023 179.556 177.584 -0.085 0.000 1.181 66 A CA 3.158 55.115 52.037 -0.133 0.000 0.623 66 A CB -0.527 18.355 19.000 -0.197 0.000 0.818 66 A HN 0.030 7.883 8.150 -0.192 0.183 0.443 67 V N -7.008 112.870 119.914 -0.059 0.000 3.078 67 V HA -0.201 3.931 4.120 0.020 0.000 0.265 67 V C 0.424 176.478 176.094 -0.067 0.000 1.122 67 V CA 2.288 64.577 62.300 -0.019 0.000 1.141 67 V CB -1.024 30.807 31.823 0.013 0.000 0.735 67 V HN -0.337 7.809 8.190 -0.073 0.000 0.498 68 R N -1.260 119.148 120.500 -0.153 0.000 2.087 68 R HA 0.059 4.335 4.340 -0.106 0.000 0.213 68 R C 1.942 178.107 176.300 -0.225 0.000 1.137 68 R CA 1.944 57.938 56.100 -0.177 0.000 1.022 68 R CB 0.663 30.842 30.300 -0.202 0.000 0.920 68 R HN -0.603 7.349 8.270 -0.205 0.195 0.451 69 K N -3.129 117.026 120.400 -0.408 0.000 2.202 69 K HA -0.036 4.152 4.320 -0.220 0.000 0.201 69 K C 1.308 177.824 176.600 -0.140 0.000 1.051 69 K CA 1.152 57.236 56.287 -0.338 0.000 0.977 69 K CB 1.109 33.237 32.500 -0.620 0.000 0.792 69 K HN 0.123 8.010 8.250 -0.606 0.000 0.469 70 L N -0.910 120.249 121.223 -0.107 0.000 2.719 70 L HA 0.069 4.488 4.340 0.130 0.000 0.236 70 L C -2.101 174.814 176.870 0.076 0.000 1.285 70 L CA -0.766 54.118 54.840 0.073 0.000 1.222 70 L CB -1.322 40.839 42.059 0.169 0.000 1.493 70 L HN -0.299 7.703 8.230 -0.215 0.099 0.415 71 D N 1.471 121.896 120.400 0.042 0.000 2.479 71 D HA 0.065 4.738 4.640 0.054 0.000 0.246 71 D C -0.957 175.367 176.300 0.040 0.000 1.336 71 D CA -0.144 53.879 54.000 0.037 0.000 0.967 71 D CB 1.996 42.800 40.800 0.007 0.000 1.275 71 D HN -0.645 7.675 8.370 0.024 0.064 0.577 72 N N 3.712 122.446 118.700 0.058 0.000 2.920 72 N HA -0.345 4.557 4.740 0.070 -0.120 0.247 72 N C -1.226 174.350 175.510 0.110 0.000 1.123 72 N CA 1.176 54.263 53.050 0.061 0.000 0.711 72 N CB -0.436 38.059 38.487 0.013 0.000 1.065 72 N HN 0.114 8.531 8.380 0.061 0.000 0.554 73 T N -4.233 110.419 114.554 0.162 0.000 2.952 73 T HA 0.245 4.735 4.350 0.233 0.000 0.286 73 T C -1.736 173.143 174.700 0.299 0.000 1.024 73 T CA -1.812 60.430 62.100 0.236 0.000 1.029 73 T CB 2.069 71.088 68.868 0.251 0.000 1.094 73 T HN -0.501 7.820 8.240 0.135 0.000 0.515 74 K N 2.025 122.612 120.400 0.312 0.000 2.315 74 K HA -0.061 4.239 4.320 -0.033 0.000 0.291 74 K C -1.330 175.325 176.600 0.093 0.000 1.074 74 K CA -0.008 56.334 56.287 0.093 0.000 0.936 74 K CB 0.020 32.505 32.500 -0.024 0.000 1.049 74 K HN 0.190 8.626 8.250 0.309 0.000 0.471 75 F N 8.157 128.015 119.950 -0.153 0.000 2.404 75 F HA 0.146 4.591 4.527 -0.136 0.000 0.345 75 F C -1.816 173.919 175.800 -0.109 0.000 1.110 75 F CA -0.775 57.092 58.000 -0.222 0.000 1.130 75 F CB 2.507 41.251 39.000 -0.427 0.000 1.129 75 F HN 0.775 9.023 8.300 0.092 0.107 0.500 76 R N 8.711 128.642 120.500 -0.948 0.000 2.393 76 R HA 0.596 4.817 4.340 -0.563 -0.219 0.310 76 R C -0.930 174.680 176.300 -1.151 0.000 0.968 76 R CA -1.699 53.929 56.100 -0.787 0.000 0.867 76 R CB 2.630 32.704 30.300 -0.375 0.000 1.124 76 R HN 0.269 8.104 8.270 -0.724 0.000 0.450 77 S N 4.571 119.852 115.700 -0.697 0.000 2.693 77 S HA 0.298 4.657 4.470 -0.449 -0.158 0.276 77 S C 1.230 175.629 174.600 -0.335 0.000 1.192 77 S CA -2.395 55.530 58.200 -0.459 0.000 0.994 77 S CB 2.438 65.460 63.200 -0.296 0.000 1.012 77 S HN 0.703 8.615 8.310 -0.484 0.108 0.550 78 H N 2.556 121.552 119.070 -0.124 0.000 2.518 78 H HA -0.119 4.347 4.556 -0.113 0.023 0.292 78 H C 0.447 175.723 175.328 -0.087 0.000 1.068 78 H CA 2.089 58.075 56.048 -0.104 0.000 1.275 78 H CB -0.605 29.101 29.762 -0.094 0.000 1.375 78 H HN 0.539 8.678 8.280 -0.289 -0.032 0.563 79 E N -1.782 118.196 120.200 -0.371 0.000 2.435 79 E HA -0.026 4.296 4.350 -0.047 0.000 0.195 79 E C 0.781 177.303 176.600 -0.130 0.000 1.029 79 E CA -0.170 56.117 56.400 -0.187 0.000 0.865 79 E CB 0.081 29.636 29.700 -0.243 0.000 0.833 79 E HN -0.223 7.674 8.360 -0.668 0.062 0.510 80 G N -0.899 107.807 108.800 -0.158 0.000 2.159 80 G HA2 -0.350 3.531 3.960 -0.131 0.000 0.227 80 G HA3 -0.350 3.553 3.960 -0.095 0.000 0.227 80 G C -1.313 173.502 174.900 -0.142 0.000 0.986 80 G CA -0.150 44.872 45.100 -0.129 0.000 0.651 80 G HN 0.032 8.008 8.290 -0.206 0.190 0.523 81 E N 0.959 121.058 120.200 -0.168 0.000 2.283 81 E HA 0.135 4.413 4.350 -0.121 0.000 0.278 81 E C -1.096 175.394 176.600 -0.183 0.000 1.027 81 E CA -0.604 55.708 56.400 -0.146 0.000 0.843 81 E CB 1.397 31.025 29.700 -0.120 0.000 1.062 81 E HN -0.239 7.949 8.360 -0.198 0.053 0.401 82 T N 0.363 114.817 114.554 -0.167 0.000 2.925 82 T HA 0.697 5.088 4.350 -0.238 -0.184 0.285 82 T C -0.878 173.703 174.700 -0.199 0.000 1.021 82 T CA -1.817 60.160 62.100 -0.205 0.000 1.042 82 T CB 1.889 70.627 68.868 -0.217 0.000 1.037 82 T HN 0.095 8.250 8.240 -0.141 0.000 0.481 83 A N 2.141 124.837 122.820 -0.207 0.000 2.547 83 A HA 0.175 4.299 4.320 -0.327 0.000 0.298 83 A C -2.164 175.332 177.584 -0.148 0.000 1.062 83 A CA -0.057 51.865 52.037 -0.192 0.000 0.748 83 A CB 2.192 21.183 19.000 -0.015 0.000 1.288 83 A HN 0.509 8.453 8.150 -0.184 0.096 0.396 84 Y N 2.331 122.661 120.300 0.051 0.000 2.544 84 Y HA 0.228 4.944 4.550 0.049 -0.136 0.330 84 Y C 0.256 176.167 175.900 0.018 0.000 1.136 84 Y CA 0.286 58.410 58.100 0.039 0.000 1.417 84 Y CB -0.058 38.418 38.460 0.026 0.000 1.229 84 Y HN 0.312 8.399 8.280 -0.322 0.000 0.532 85 I N -3.370 117.281 120.570 0.134 0.000 2.693 85 I HA 0.896 5.253 4.170 0.033 -0.167 0.303 85 I C -1.174 174.966 176.117 0.039 0.000 1.025 85 I CA -2.637 58.681 61.300 0.030 0.000 1.086 85 I CB 3.791 41.726 38.000 -0.107 0.000 1.268 85 I HN 0.764 9.065 8.210 0.152 0.000 0.440 86 R N 2.328 122.840 120.500 0.020 0.000 2.562 86 R HA 0.441 4.892 4.340 0.037 -0.089 0.298 86 R C -1.922 174.394 176.300 0.027 0.000 0.961 86 R CA -1.286 54.831 56.100 0.028 0.000 0.881 86 R CB 2.317 32.633 30.300 0.026 0.000 1.159 86 R HN 0.053 8.221 8.270 0.007 0.106 0.450 87 V N 3.341 123.281 119.914 0.043 0.000 2.604 87 V HA 0.860 5.249 4.120 0.061 -0.232 0.305 87 V C -0.588 175.544 176.094 0.064 0.000 1.043 87 V CA -2.866 59.473 62.300 0.066 0.000 0.888 87 V CB 2.893 34.780 31.823 0.107 0.000 0.995 87 V HN 0.358 8.699 8.190 0.042 -0.125 0.429 88 K N 3.643 124.087 120.400 0.074 0.000 2.556 88 K HA 0.292 4.646 4.320 0.057 0.000 0.274 88 K C -2.495 174.155 176.600 0.083 0.000 0.966 88 K CA -1.791 54.535 56.287 0.064 0.000 0.865 88 K CB 3.098 35.624 32.500 0.045 0.000 1.444 88 K HN -0.099 8.201 8.250 0.083 0.000 0.433 89 V N 3.050 123.008 119.914 0.075 0.000 2.446 89 V HA -0.214 3.973 4.120 0.112 0.000 0.276 89 V C -0.869 175.266 176.094 0.068 0.000 1.030 89 V CA 0.079 62.429 62.300 0.083 0.000 1.033 89 V CB 0.173 32.038 31.823 0.069 0.000 0.993 89 V HN 0.283 8.509 8.190 0.059 0.000 0.477 90 D N 9.185 129.630 120.400 0.076 0.000 2.474 90 D HA -0.149 4.524 4.640 0.054 0.000 0.232 90 D C 0.031 176.359 176.300 0.046 0.000 1.177 90 D CA 2.321 56.357 54.000 0.060 0.000 0.876 90 D CB 1.264 42.103 40.800 0.065 0.000 1.208 90 D HN 0.164 8.485 8.370 0.094 0.105 0.464 91 G N 1.809 110.630 108.800 0.035 0.000 2.316 91 G HA2 -0.137 3.837 3.960 0.024 0.000 0.349 91 G HA3 -0.137 3.841 3.960 0.030 0.000 0.349 91 G C -2.816 172.098 174.900 0.023 0.000 1.274 91 G CA -0.681 44.436 45.100 0.028 0.000 1.018 91 G HN -0.187 8.123 8.290 0.034 0.000 0.486 92 P HA 0.066 4.495 4.420 0.016 0.000 0.271 92 P C -0.940 176.372 177.300 0.021 0.000 1.226 92 P CA -0.101 63.011 63.100 0.019 0.000 0.765 92 P CB 0.268 31.979 31.700 0.018 0.000 0.835 93 R N 2.743 123.254 120.500 0.019 0.000 2.500 93 R HA 0.105 4.457 4.340 0.021 0.000 0.277 93 R C -0.079 176.233 176.300 0.020 0.000 1.026 93 R CA -0.361 55.750 56.100 0.019 0.000 1.058 93 R CB 0.911 31.221 30.300 0.016 0.000 1.078 93 R HN 0.166 8.446 8.270 0.016 0.000 0.509 94 S N 0.717 116.429 115.700 0.019 0.000 3.392 94 S HA -0.166 4.314 4.470 0.018 0.000 0.856 94 S C -1.942 172.675 174.600 0.029 0.000 1.165 94 S CA -0.483 57.730 58.200 0.021 0.000 0.983 94 S CB 0.304 63.515 63.200 0.018 0.000 0.672 94 S HN 0.076 8.396 8.310 0.018 0.000 0.271 95 P HA 0.170 4.624 4.420 0.056 0.000 0.272 95 P C -1.625 175.720 177.300 0.074 0.000 1.223 95 P CA -0.401 62.731 63.100 0.053 0.000 0.784 95 P CB 0.682 32.409 31.700 0.044 0.000 0.923 96 S N 0.399 116.163 115.700 0.107 0.000 2.568 96 S HA 0.314 4.842 4.470 0.097 0.000 0.302 96 S C -1.169 173.570 174.600 0.233 0.000 1.082 96 S CA -0.291 57.977 58.200 0.114 0.000 1.009 96 S CB 1.185 64.418 63.200 0.055 0.000 1.069 96 S HN -0.052 8.325 8.310 0.112 0.000 0.500 97 Y N -0.215 120.085 120.300 0.001 0.000 2.889 97 Y HA -0.079 4.472 4.550 0.001 0.000 0.379 97 Y C -1.116 174.784 175.900 0.001 0.000 1.179 97 Y CA 0.633 58.734 58.100 0.001 0.000 1.178 97 Y CB 1.346 39.807 38.460 0.001 0.000 1.460 97 Y HN -0.019 8.342 8.280 0.134 0.000 0.472 98 G N 0.395 109.253 108.800 0.095 0.000 2.342 98 G HA2 0.400 4.433 3.960 0.122 0.000 0.297 98 G HA3 0.400 4.370 3.960 0.017 0.000 0.297 98 G C -2.161 172.766 174.900 0.046 0.000 1.313 98 G CA -0.363 44.780 45.100 0.073 0.000 0.830 98 G HN 0.370 8.626 8.290 -0.056 0.000 0.506 99 R N -1.657 118.863 120.500 0.033 0.000 2.707 99 R HA 0.136 4.478 4.340 0.003 0.000 0.101 99 R C 0.404 176.712 176.300 0.012 0.000 0.851 99 R CA 0.022 56.136 56.100 0.025 0.000 2.367 99 R CB 1.291 31.624 30.300 0.056 0.000 1.548 99 R HN 0.240 8.529 8.270 0.031 0.000 0.505 100 S N -0.241 115.469 115.700 0.016 0.000 1.620 100 S HA -0.298 4.178 4.470 0.010 0.000 0.239 100 S C -0.638 173.968 174.600 0.011 0.000 0.823 100 S CA 1.771 59.977 58.200 0.010 0.000 1.359 100 S CB -0.370 62.831 63.200 0.002 0.000 1.678 100 S HN 0.310 8.634 8.310 0.024 0.000 0.521 101 R N 1.409 121.917 120.500 0.013 0.000 2.514 101 R HA 0.167 4.514 4.340 0.011 0.000 0.301 101 R C -0.953 175.357 176.300 0.017 0.000 0.962 101 R CA -0.454 55.653 56.100 0.012 0.000 0.882 101 R CB 1.568 31.873 30.300 0.009 0.000 1.143 101 R HN -0.374 7.788 8.270 0.013 0.117 0.452 102 S N 3.220 118.929 115.700 0.015 0.000 2.537 102 S HA -0.051 4.431 4.470 0.020 0.000 0.286 102 S C -0.206 174.404 174.600 0.016 0.000 1.299 102 S CA 0.917 59.126 58.200 0.016 0.000 1.067 102 S CB 0.674 63.882 63.200 0.012 0.000 0.864 102 S HN 0.141 8.458 8.310 0.012 0.000 0.494 103 S N 4.053 119.765 115.700 0.020 0.000 2.438 103 S HA 0.214 4.694 4.470 0.017 0.000 0.316 103 S C -0.906 173.702 174.600 0.015 0.000 1.084 103 S CA -0.150 58.062 58.200 0.019 0.000 1.107 103 S CB 0.569 63.786 63.200 0.028 0.000 0.981 103 S HN 0.065 8.389 8.310 0.022 0.000 0.466 104 G N 5.063 113.870 108.800 0.011 0.000 3.430 104 G HA2 0.224 4.189 3.960 0.008 0.000 0.298 104 G HA3 0.224 4.189 3.960 0.007 0.000 0.298 104 G C -2.226 172.678 174.900 0.007 0.000 2.115 104 G CA -0.136 44.969 45.100 0.009 0.000 0.686 104 G HN 0.096 8.392 8.290 0.011 0.000 0.404 105 P HA 0.274 4.698 4.420 0.006 0.000 0.288 105 P C -0.289 177.014 177.300 0.005 0.000 1.291 105 P CA -0.663 62.441 63.100 0.006 0.000 0.766 105 P CB 0.862 32.566 31.700 0.007 0.000 1.242 106 S N -0.152 115.551 115.700 0.004 0.000 2.303 106 S HA -0.097 4.374 4.470 0.003 0.000 0.207 106 S C 0.101 174.703 174.600 0.003 0.000 1.025 106 S CA 0.977 59.178 58.200 0.003 0.000 0.953 106 S CB -0.425 62.777 63.200 0.003 0.000 0.932 106 S HN 0.067 8.380 8.310 0.004 0.000 0.472 107 S N 1.486 117.188 115.700 0.003 0.000 2.693 107 S HA 0.542 5.013 4.470 0.002 0.000 0.276 107 S C -0.028 174.574 174.600 0.003 0.000 1.192 107 S CA -0.550 57.652 58.200 0.003 0.000 0.994 107 S CB 1.344 64.546 63.200 0.003 0.000 1.012 107 S HN 0.026 8.338 8.310 0.003 0.000 0.550 108 G N 0.000 108.802 108.800 0.003 0.000 5.446 108 G HA2 0.000 nan 3.960 nan 0.000 0.244 108 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 108 G CA 0.000 45.102 45.100 0.003 0.000 0.502 108 G HN 0.000 8.291 8.290 0.002 0.000 0.925