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 2dj1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDDD LEVKEENGVW VLNDGNFDNF VADKDTVLLE FYAPWCGHCK DATA SEQUENCE QFAPEYEKIA STLKDNDPPI AVAKIDATSA SMLASKFDVS GYPTIKILKK DATA SEQUENCE GQAVDYDGSR TQEEIVAKVR EVSQPDWTPP PEVTSGPSSG 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -0.263 115.435 115.700 -0.004 0.000 3.812 2 S HA -0.091 4.376 4.470 -0.006 0.000 0.341 2 S C 0.178 174.777 174.600 -0.002 0.000 1.057 2 S CA 0.006 58.203 58.200 -0.004 0.000 1.015 2 S CB 0.073 63.271 63.200 -0.004 0.000 0.893 2 S HN 0.098 8.405 8.310 -0.005 0.000 0.476 3 S N 0.826 116.525 115.700 -0.001 0.000 2.371 3 S HA -0.030 4.440 4.470 0.001 0.000 0.221 3 S C 0.120 174.721 174.600 0.001 0.000 1.036 3 S CA 0.569 58.769 58.200 0.001 0.000 0.965 3 S CB 0.626 63.827 63.200 0.002 0.000 0.845 3 S HN -0.258 8.052 8.310 -0.002 0.000 0.475 4 G N 2.976 111.776 108.800 0.000 0.000 2.470 4 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.286 4 G HA3 -0.170 3.791 3.960 0.000 0.000 0.286 4 G C -0.410 174.492 174.900 0.003 0.000 1.115 4 G CA -0.087 45.013 45.100 0.001 0.000 1.122 4 G HN -0.005 8.284 8.290 -0.000 0.000 0.522 5 S N 1.416 117.119 115.700 0.004 0.000 2.695 5 S HA 0.121 4.595 4.470 0.006 0.000 0.275 5 S C -0.423 174.181 174.600 0.008 0.000 1.203 5 S CA -0.120 58.084 58.200 0.007 0.000 1.061 5 S CB -0.704 62.501 63.200 0.008 0.000 1.152 5 S HN 0.098 8.410 8.310 0.004 0.000 0.495 6 S N 5.820 121.525 115.700 0.008 0.000 2.557 6 S HA 0.249 4.726 4.470 0.011 0.000 0.291 6 S C -0.820 173.786 174.600 0.009 0.000 1.116 6 S CA -0.071 58.134 58.200 0.009 0.000 0.992 6 S CB 1.418 64.622 63.200 0.007 0.000 1.028 6 S HN 0.055 8.369 8.310 0.006 0.000 0.484 7 G N 4.347 113.154 108.800 0.011 0.000 4.308 7 G HA2 -0.129 3.838 3.960 0.010 0.000 0.198 7 G HA3 -0.129 3.837 3.960 0.010 0.000 0.198 7 G C -0.303 174.604 174.900 0.013 0.000 0.980 7 G CA 1.160 46.267 45.100 0.011 0.000 0.961 7 G HN 0.339 8.637 8.290 0.013 0.000 0.318 8 D N 2.243 122.651 120.400 0.014 0.000 2.351 8 D HA -0.167 4.481 4.640 0.014 0.000 0.216 8 D C -0.359 175.952 176.300 0.018 0.000 0.968 8 D CA 0.252 54.261 54.000 0.015 0.000 0.899 8 D CB 0.065 40.875 40.800 0.016 0.000 0.907 8 D HN -0.120 8.259 8.370 0.014 0.000 0.514 9 D N -3.670 116.742 120.400 0.018 0.000 2.689 9 D HA -0.314 4.339 4.640 0.022 0.000 0.237 9 D C -0.616 175.700 176.300 0.025 0.000 1.148 9 D CA 1.102 55.115 54.000 0.021 0.000 0.656 9 D CB -0.782 40.031 40.800 0.020 0.000 1.050 9 D HN -0.039 8.272 8.370 0.017 0.069 0.426 10 D N -2.686 117.729 120.400 0.026 0.000 2.290 10 D HA -0.083 4.576 4.640 0.030 0.000 0.224 10 D C 0.038 176.360 176.300 0.037 0.000 0.967 10 D CA 1.970 55.989 54.000 0.031 0.000 0.893 10 D CB 0.370 41.188 40.800 0.029 0.000 1.037 10 D HN 0.056 8.441 8.370 0.024 0.000 0.477 11 L N 0.618 121.863 121.223 0.036 0.000 2.737 11 L HA -0.197 4.173 4.340 0.050 0.000 0.288 11 L C -0.349 176.549 176.870 0.046 0.000 1.185 11 L CA 0.911 55.777 54.840 0.043 0.000 1.127 11 L CB -1.895 40.185 42.059 0.035 0.000 1.432 11 L HN -0.085 8.163 8.230 0.031 0.000 0.449 12 E N 4.562 124.795 120.200 0.055 0.000 2.456 12 E HA 0.292 4.681 4.350 0.064 0.000 0.276 12 E C -1.966 174.678 176.600 0.074 0.000 0.981 12 E CA -1.373 55.066 56.400 0.063 0.000 0.814 12 E CB 2.817 32.551 29.700 0.058 0.000 1.382 12 E HN -0.276 8.117 8.360 0.055 0.000 0.459 13 V N -0.521 119.451 119.914 0.097 0.000 2.852 13 V HA 0.132 4.297 4.120 0.075 0.000 0.300 13 V C -1.182 175.035 176.094 0.204 0.000 1.205 13 V CA -0.679 61.687 62.300 0.111 0.000 0.940 13 V CB 2.082 33.941 31.823 0.060 0.000 1.047 13 V HN 0.341 8.597 8.190 0.109 0.000 0.429 14 K N 6.003 126.502 120.400 0.166 0.000 2.416 14 K HA 0.506 4.926 4.320 0.165 0.000 0.244 14 K C -1.660 175.021 176.600 0.133 0.000 1.044 14 K CA -1.079 55.293 56.287 0.142 0.000 0.972 14 K CB 1.991 34.523 32.500 0.052 0.000 1.286 14 K HN 0.527 8.842 8.250 0.109 0.000 0.500 15 E N -2.326 117.824 120.200 -0.084 0.000 2.447 15 E HA 0.410 4.801 4.350 -0.202 -0.163 0.279 15 E C -1.430 175.008 176.600 -0.271 0.000 1.053 15 E CA -1.579 54.634 56.400 -0.312 0.000 0.840 15 E CB 3.293 32.412 29.700 -0.969 0.000 1.409 15 E HN 0.036 8.347 8.360 -0.082 0.000 0.461 16 E N 0.232 120.252 120.200 -0.301 0.000 2.361 16 E HA 0.204 4.433 4.350 -0.202 0.000 0.270 16 E C -0.613 175.839 176.600 -0.248 0.000 0.911 16 E CA -0.538 55.728 56.400 -0.223 0.000 0.818 16 E CB 1.761 31.369 29.700 -0.153 0.000 1.332 16 E HN 0.365 8.440 8.360 -0.369 0.063 0.402 17 N N 3.857 122.414 118.700 -0.239 0.000 2.714 17 N HA -0.377 4.244 4.740 -0.198 0.000 0.250 17 N C 0.349 175.695 175.510 -0.274 0.000 1.117 17 N CA 0.910 53.827 53.050 -0.222 0.000 0.719 17 N CB -1.452 36.927 38.487 -0.180 0.000 1.081 17 N HN 1.034 9.296 8.380 -0.225 -0.017 0.557 18 G N -6.587 101.982 108.800 -0.386 0.000 2.195 18 G HA2 -0.396 3.241 3.960 -0.539 0.000 0.224 18 G HA3 -0.396 3.371 3.960 -0.323 0.000 0.224 18 G C -1.062 173.525 174.900 -0.522 0.000 0.990 18 G CA -0.189 44.642 45.100 -0.449 0.000 0.639 18 G HN 0.413 8.761 8.290 -0.436 -0.319 0.514 19 V N 2.609 122.259 119.914 -0.440 0.000 2.320 19 V HA 0.016 4.123 4.120 -0.254 -0.140 0.265 19 V C -0.051 175.879 176.094 -0.274 0.000 1.048 19 V CA 0.137 62.260 62.300 -0.294 0.000 0.865 19 V CB 0.072 31.807 31.823 -0.146 0.000 1.043 19 V HN -0.317 7.425 8.190 -0.387 0.216 0.474 20 W N 8.891 130.122 121.300 -0.115 0.000 2.137 20 W HA -0.072 4.667 4.660 -0.129 -0.157 0.344 20 W C -0.512 175.906 176.519 -0.169 0.000 1.286 20 W CA 0.461 57.706 57.345 -0.166 0.000 1.240 20 W CB 1.120 30.409 29.460 -0.284 0.000 1.141 20 W HN 0.518 8.672 8.180 -0.044 0.000 0.579 21 V N 1.046 121.012 119.914 0.086 0.000 2.326 21 V HA 0.445 4.739 4.120 0.018 -0.162 0.281 21 V C -0.990 175.079 176.094 -0.043 0.000 1.015 21 V CA -1.368 60.943 62.300 0.018 0.000 0.823 21 V CB -0.371 31.472 31.823 0.033 0.000 1.009 21 V HN 0.619 8.802 8.190 0.155 0.099 0.436 22 L N 7.567 128.736 121.223 -0.091 0.000 2.352 22 L HA 0.354 4.793 4.340 -0.110 -0.165 0.269 22 L C -1.450 175.445 176.870 0.042 0.000 1.034 22 L CA -1.450 53.338 54.840 -0.087 0.000 0.806 22 L CB 1.841 43.791 42.059 -0.181 0.000 1.244 22 L HN -0.182 8.000 8.230 -0.081 0.000 0.447 23 N N -1.361 117.408 118.700 0.115 0.000 2.610 23 N HA 0.057 4.866 4.740 0.116 0.000 0.264 23 N C -1.517 174.109 175.510 0.193 0.000 1.348 23 N CA -0.774 52.354 53.050 0.129 0.000 0.819 23 N CB 3.091 41.620 38.487 0.071 0.000 1.521 23 N HN 0.188 8.996 8.380 0.114 -0.360 0.497 24 D N -1.054 119.416 120.400 0.117 0.000 2.322 24 D HA -0.226 4.446 4.640 0.054 0.000 0.210 24 D C 1.027 177.401 176.300 0.122 0.000 0.983 24 D CA 2.890 56.939 54.000 0.082 0.000 0.902 24 D CB -0.263 40.548 40.800 0.018 0.000 0.905 24 D HN 0.447 8.863 8.370 0.077 0.000 0.483 25 G N -3.516 105.352 108.800 0.113 0.000 2.492 25 G HA2 -0.120 3.893 3.960 0.087 0.000 0.214 25 G HA3 -0.120 3.886 3.960 0.077 0.000 0.214 25 G C -0.039 174.932 174.900 0.120 0.000 1.147 25 G CA 0.871 46.029 45.100 0.098 0.000 0.809 25 G HN -0.128 8.155 8.290 0.103 0.069 0.533 26 N N -1.570 117.213 118.700 0.139 0.000 2.200 26 N HA 0.064 4.879 4.740 0.124 0.000 0.224 26 N C 0.352 175.970 175.510 0.180 0.000 1.179 26 N CA -1.236 51.894 53.050 0.134 0.000 0.877 26 N CB 0.347 38.887 38.487 0.088 0.000 1.072 26 N HN -0.296 8.058 8.380 0.142 0.111 0.519 27 F N 2.801 122.797 119.950 0.075 0.000 1.997 27 F HA -0.438 4.136 4.527 0.079 0.000 0.296 27 F C 0.753 176.636 175.800 0.139 0.000 1.160 27 F CA 5.202 63.262 58.000 0.100 0.000 1.176 27 F CB 0.178 39.244 39.000 0.110 0.000 0.964 27 F HN 0.255 8.692 8.300 0.343 0.068 0.484 28 D N -2.701 117.883 120.400 0.307 0.000 2.097 28 D HA -0.363 4.342 4.640 0.109 0.000 0.195 28 D C 2.190 178.538 176.300 0.080 0.000 0.989 28 D CA 4.072 58.171 54.000 0.165 0.000 0.827 28 D CB -0.628 40.286 40.800 0.190 0.000 0.966 28 D HN 0.173 8.807 8.370 0.440 0.000 0.456 29 N N -1.278 117.483 118.700 0.102 0.000 2.184 29 N HA -0.339 4.423 4.740 0.036 0.000 0.190 29 N C 1.204 176.742 175.510 0.046 0.000 1.011 29 N CA 2.718 55.807 53.050 0.066 0.000 0.867 29 N CB -0.114 38.422 38.487 0.081 0.000 0.993 29 N HN 0.088 8.550 8.380 0.137 0.000 0.433 30 F N -0.633 119.255 119.950 -0.103 0.000 2.164 30 F HA -0.061 4.366 4.527 -0.166 0.000 0.287 30 F C 1.541 177.230 175.800 -0.185 0.000 1.086 30 F CA 2.446 60.344 58.000 -0.169 0.000 1.249 30 F CB 1.715 40.590 39.000 -0.208 0.000 1.059 30 F HN -0.740 7.518 8.300 0.171 0.144 0.490 31 V N -2.958 116.913 119.914 -0.072 0.000 3.383 31 V HA -0.353 3.628 4.120 -0.231 0.000 0.272 31 V C 1.485 177.498 176.094 -0.135 0.000 1.181 31 V CA 1.949 64.157 62.300 -0.154 0.000 1.171 31 V CB -0.976 30.761 31.823 -0.144 0.000 0.800 31 V HN -0.228 7.970 8.190 0.013 0.000 0.515 32 A N 3.085 125.836 122.820 -0.114 0.000 1.881 32 A HA -0.358 3.941 4.320 -0.034 0.000 0.219 32 A C 0.324 177.849 177.584 -0.099 0.000 1.215 32 A CA 3.120 55.110 52.037 -0.077 0.000 0.648 32 A CB -0.551 18.409 19.000 -0.067 0.000 0.832 32 A HN 0.142 8.204 8.150 -0.107 0.023 0.455 33 D N -1.486 118.819 120.400 -0.158 0.000 3.123 33 D HA 0.079 4.658 4.640 -0.102 0.000 0.305 33 D C -1.464 174.725 176.300 -0.186 0.000 1.373 33 D CA -0.680 53.232 54.000 -0.146 0.000 0.889 33 D CB -0.904 39.812 40.800 -0.141 0.000 1.070 33 D HN -0.051 8.192 8.370 -0.212 0.000 0.494 34 K N 0.192 120.487 120.400 -0.175 0.000 2.426 34 K HA 0.322 4.531 4.320 -0.185 0.000 0.254 34 K C -0.855 175.685 176.600 -0.101 0.000 0.936 34 K CA -1.392 54.788 56.287 -0.178 0.000 0.801 34 K CB 2.720 35.070 32.500 -0.249 0.000 1.139 34 K HN -0.596 7.505 8.250 -0.143 0.063 0.424 35 D N 2.199 122.550 120.400 -0.082 0.000 2.149 35 D HA -0.135 4.487 4.640 -0.030 0.000 0.201 35 D C -0.477 175.795 176.300 -0.047 0.000 0.972 35 D CA 2.414 56.386 54.000 -0.047 0.000 0.835 35 D CB 0.754 41.532 40.800 -0.037 0.000 0.966 35 D HN 0.424 8.737 8.370 -0.095 0.000 0.476 36 T N -0.455 114.060 114.554 -0.066 0.000 3.109 36 T HA 0.723 5.292 4.350 -0.062 -0.256 0.311 36 T C -1.753 172.914 174.700 -0.055 0.000 1.011 36 T CA 0.086 62.143 62.100 -0.072 0.000 1.026 36 T CB 2.759 71.562 68.868 -0.108 0.000 1.047 36 T HN -0.655 7.538 8.240 -0.077 0.000 0.448 37 V N 6.439 126.333 119.914 -0.033 0.000 2.483 37 V HA 0.234 4.365 4.120 0.019 0.000 0.297 37 V C -2.076 174.015 176.094 -0.006 0.000 1.027 37 V CA -0.798 61.502 62.300 -0.000 0.000 0.855 37 V CB 3.186 35.016 31.823 0.012 0.000 0.995 37 V HN 0.700 8.873 8.190 -0.027 0.000 0.424 38 L N 8.689 129.918 121.223 0.010 0.000 2.313 38 L HA 0.299 4.635 4.340 -0.006 0.000 0.282 38 L C -2.029 174.843 176.870 0.002 0.000 1.092 38 L CA -0.303 54.545 54.840 0.013 0.000 0.831 38 L CB 0.976 43.061 42.059 0.043 0.000 1.159 38 L HN -0.127 8.121 8.230 0.030 0.000 0.442 39 L N 6.607 127.792 121.223 -0.063 0.000 2.305 39 L HA 0.465 4.847 4.340 -0.168 -0.142 0.284 39 L C -1.400 175.330 176.870 -0.233 0.000 1.013 39 L CA -1.144 53.576 54.840 -0.200 0.000 0.819 39 L CB 1.495 43.354 42.059 -0.334 0.000 1.227 39 L HN 0.419 8.617 8.230 -0.053 0.000 0.417 40 E N 3.376 123.420 120.200 -0.261 0.000 2.129 40 E HA 0.397 4.665 4.350 -0.137 0.000 0.268 40 E C -1.473 174.961 176.600 -0.278 0.000 0.900 40 E CA -1.612 54.637 56.400 -0.253 0.000 0.755 40 E CB 2.577 31.968 29.700 -0.514 0.000 1.117 40 E HN 0.043 8.277 8.360 -0.210 0.000 0.410 41 F N 5.326 125.270 119.950 -0.010 0.000 2.385 41 F HA 0.969 5.715 4.527 -0.022 -0.232 0.336 41 F C 0.191 176.053 175.800 0.104 0.000 1.100 41 F CA -0.821 57.203 58.000 0.041 0.000 1.116 41 F CB 2.037 41.114 39.000 0.129 0.000 1.166 41 F HN 0.730 9.072 8.300 0.246 0.105 0.511 42 Y N -0.008 120.313 120.300 0.036 0.000 2.744 42 Y HA 0.434 4.945 4.550 -0.065 0.000 0.330 42 Y C -3.485 172.107 175.900 -0.513 0.000 1.263 42 Y CA -1.687 56.314 58.100 -0.165 0.000 1.065 42 Y CB 2.211 40.579 38.460 -0.153 0.000 1.306 42 Y HN -0.152 7.994 8.280 -0.224 0.000 0.459 43 A N -2.724 119.825 122.820 -0.452 0.000 2.486 43 A HA 0.664 4.500 4.320 -1.064 -0.155 0.300 43 A C -1.141 176.086 177.584 -0.594 0.000 1.048 43 A CA -3.493 47.919 52.037 -1.042 0.000 0.696 43 A CB 2.175 19.804 19.000 -2.284 0.000 1.278 43 A HN 0.220 8.326 8.150 -0.073 0.000 0.405 44 P HA -0.082 4.327 4.420 -0.017 0.000 0.223 44 P C -0.849 176.381 177.300 -0.117 0.000 1.151 44 P CA 1.032 64.032 63.100 -0.167 0.000 0.787 44 P CB 0.410 32.075 31.700 -0.059 0.000 0.788 45 W N -6.668 114.653 121.300 0.036 0.000 3.290 45 W HA 0.119 4.801 4.660 0.036 0.000 0.287 45 W C -1.064 175.487 176.519 0.054 0.000 1.288 45 W CA -3.439 53.927 57.345 0.035 0.000 1.725 45 W CB -1.125 28.346 29.460 0.018 0.000 1.103 45 W HN -0.686 6.728 8.180 -1.221 0.034 0.670 46 C N 3.295 122.573 119.300 -0.036 0.000 2.223 46 C HA 0.127 4.784 4.460 0.328 0.000 0.324 46 C C 1.449 176.491 174.990 0.087 0.000 1.196 46 C CA -0.801 58.268 59.018 0.085 0.000 1.628 46 C CB 0.637 28.295 27.740 -0.135 0.000 2.229 46 C HN -0.614 7.179 8.230 -0.401 0.196 0.486 47 G N 6.296 115.186 108.800 0.150 0.000 2.408 47 G HA2 -0.254 3.751 3.960 0.076 0.000 0.217 47 G HA3 -0.254 3.780 3.960 0.124 0.000 0.217 47 G C 1.012 175.991 174.900 0.132 0.000 1.150 47 G CA 1.527 46.698 45.100 0.117 0.000 0.776 47 G HN 0.682 9.089 8.290 0.196 0.000 0.542 48 H N 2.213 121.321 119.070 0.063 0.000 2.492 48 H HA -0.214 4.375 4.556 0.055 0.000 0.296 48 H C 0.931 176.291 175.328 0.052 0.000 1.095 48 H CA 2.130 58.211 56.048 0.055 0.000 1.281 48 H CB 0.158 29.953 29.762 0.055 0.000 1.374 48 H HN 0.127 8.576 8.280 0.281 0.000 0.545 49 C N -1.685 117.661 119.300 0.077 0.000 2.467 49 C HA -0.152 4.340 4.460 0.052 0.000 0.279 49 C C 1.149 176.143 174.990 0.007 0.000 1.347 49 C CA 0.853 59.892 59.018 0.035 0.000 1.748 49 C CB -0.697 27.049 27.740 0.010 0.000 1.977 49 C HN -0.504 7.622 8.230 0.107 0.169 0.501 50 K N -0.038 120.355 120.400 -0.013 0.000 2.074 50 K HA -0.386 3.896 4.320 -0.064 0.000 0.209 50 K C 1.833 178.418 176.600 -0.025 0.000 1.048 50 K CA 3.163 59.431 56.287 -0.032 0.000 0.926 50 K CB -0.663 31.828 32.500 -0.015 0.000 0.713 50 K HN -0.129 8.010 8.250 0.008 0.116 0.444 51 Q N -4.569 115.219 119.800 -0.020 0.000 2.224 51 Q HA -0.143 4.183 4.340 -0.023 0.000 0.203 51 Q C 1.843 177.864 176.000 0.034 0.000 0.970 51 Q CA 2.072 57.862 55.803 -0.021 0.000 0.865 51 Q CB 0.310 29.006 28.738 -0.070 0.000 0.922 51 Q HN -0.459 7.784 8.270 -0.030 0.009 0.445 52 F N 0.249 120.122 119.950 -0.129 0.000 2.530 52 F HA -0.083 4.400 4.527 -0.074 0.000 0.292 52 F C 0.153 175.913 175.800 -0.068 0.000 1.109 52 F CA 0.411 58.354 58.000 -0.095 0.000 1.450 52 F CB 0.531 39.467 39.000 -0.107 0.000 1.114 52 F HN -0.280 7.922 8.300 0.117 0.168 0.560 53 A N 1.134 123.923 122.820 -0.051 0.000 1.882 53 A HA -0.362 3.874 4.320 -0.140 0.000 0.220 53 A C -1.185 176.297 177.584 -0.170 0.000 1.253 53 A CA 5.187 57.146 52.037 -0.131 0.000 0.664 53 A CB -2.905 16.017 19.000 -0.129 0.000 0.838 53 A HN 0.636 8.588 8.150 0.001 0.199 0.460 54 P HA 0.011 4.610 4.420 -0.153 -0.271 0.219 54 P C 1.441 178.605 177.300 -0.227 0.000 1.150 54 P CA 1.736 64.737 63.100 -0.164 0.000 0.814 54 P CB -0.317 31.312 31.700 -0.118 0.000 0.787 55 E N -0.719 119.290 120.200 -0.319 0.000 2.110 55 E HA -0.336 3.857 4.350 -0.262 0.000 0.193 55 E C 2.102 178.374 176.600 -0.547 0.000 0.988 55 E CA 2.778 58.918 56.400 -0.433 0.000 0.804 55 E CB -0.483 28.898 29.700 -0.532 0.000 0.745 55 E HN -0.163 7.914 8.360 -0.288 0.110 0.458 56 Y N 0.505 120.293 120.300 -0.854 0.000 2.130 56 Y HA -0.386 3.795 4.550 -0.616 0.000 0.287 56 Y C 1.834 177.537 175.900 -0.329 0.000 1.124 56 Y CA 2.403 60.137 58.100 -0.610 0.000 1.118 56 Y CB 0.215 38.390 38.460 -0.475 0.000 0.994 56 Y HN 0.302 8.184 8.280 -0.640 0.014 0.497 57 E N -1.031 119.003 120.200 -0.277 0.000 2.113 57 E HA -0.589 3.553 4.350 -0.347 0.000 0.210 57 E C 2.397 178.823 176.600 -0.290 0.000 1.040 57 E CA 3.480 59.703 56.400 -0.294 0.000 0.847 57 E CB -0.431 29.145 29.700 -0.206 0.000 0.755 57 E HN -0.595 7.659 8.360 -0.178 0.000 0.459 58 K N -2.571 117.686 120.400 -0.239 0.000 2.074 58 K HA -0.386 3.835 4.320 -0.165 0.000 0.209 58 K C 2.519 178.998 176.600 -0.201 0.000 1.048 58 K CA 3.186 59.359 56.287 -0.190 0.000 0.926 58 K CB -0.255 32.152 32.500 -0.156 0.000 0.713 58 K HN -0.751 7.362 8.250 -0.232 -0.002 0.444 59 I N -0.511 119.907 120.570 -0.253 0.000 2.142 59 I HA -0.461 3.616 4.170 -0.156 0.000 0.240 59 I C 1.579 177.538 176.117 -0.263 0.000 1.078 59 I CA 3.402 64.561 61.300 -0.235 0.000 1.343 59 I CB -0.207 37.647 38.000 -0.242 0.000 1.046 59 I HN -0.225 7.703 8.210 -0.291 0.108 0.405 60 A N -0.587 121.995 122.820 -0.396 0.000 1.882 60 A HA -0.541 3.594 4.320 -0.308 0.000 0.220 60 A C 1.974 179.451 177.584 -0.179 0.000 1.253 60 A CA 3.398 55.244 52.037 -0.318 0.000 0.664 60 A CB -1.024 17.757 19.000 -0.365 0.000 0.838 60 A HN -0.240 7.583 8.150 -0.544 0.000 0.460 61 S N -2.543 113.056 115.700 -0.169 0.000 2.368 61 S HA -0.367 4.046 4.470 -0.095 0.000 0.226 61 S C 2.185 176.734 174.600 -0.085 0.000 1.044 61 S CA 3.223 61.355 58.200 -0.113 0.000 1.062 61 S CB -0.625 62.508 63.200 -0.112 0.000 0.931 61 S HN -0.598 7.590 8.310 -0.204 0.000 0.440 62 T N 3.670 118.168 114.554 -0.095 0.000 2.570 62 T HA -0.416 3.900 4.350 -0.057 0.000 0.266 62 T C 2.139 176.806 174.700 -0.056 0.000 1.071 62 T CA 4.747 66.805 62.100 -0.070 0.000 1.172 62 T CB -0.021 68.804 68.868 -0.072 0.000 0.864 62 T HN -0.756 7.350 8.240 -0.118 0.063 0.421 63 L N -2.459 118.724 121.223 -0.066 0.000 2.549 63 L HA -0.147 4.170 4.340 -0.039 0.000 0.229 63 L C 0.928 177.781 176.870 -0.028 0.000 1.158 63 L CA 1.478 56.289 54.840 -0.048 0.000 0.842 63 L CB -0.699 41.326 42.059 -0.056 0.000 0.952 63 L HN -0.170 8.005 8.230 -0.092 0.000 0.452 64 K N 1.201 121.584 120.400 -0.029 0.000 2.007 64 K HA -0.239 4.098 4.320 0.029 0.000 0.206 64 K C 1.347 177.947 176.600 -0.000 0.000 1.047 64 K CA 3.088 59.376 56.287 0.001 0.000 0.937 64 K CB 0.003 32.499 32.500 -0.008 0.000 0.718 64 K HN -0.323 7.751 8.250 -0.051 0.145 0.438 65 D N -3.391 117.001 120.400 -0.014 0.000 2.336 65 D HA 0.036 4.673 4.640 -0.005 0.000 0.228 65 D C -0.835 175.457 176.300 -0.013 0.000 1.120 65 D CA -0.036 53.957 54.000 -0.012 0.000 0.839 65 D CB 0.011 40.801 40.800 -0.016 0.000 0.932 65 D HN -0.676 7.680 8.370 -0.024 0.000 0.509 66 N N -0.512 118.179 118.700 -0.015 0.000 2.434 66 N HA -0.024 4.708 4.740 -0.013 0.000 0.266 66 N C -2.110 173.393 175.510 -0.012 0.000 1.223 66 N CA 0.133 53.174 53.050 -0.015 0.000 0.972 66 N CB 1.976 40.451 38.487 -0.020 0.000 1.207 66 N HN -0.836 7.318 8.380 -0.016 0.216 0.525 67 D N -0.365 120.029 120.400 -0.010 0.000 2.696 67 D HA 0.388 5.098 4.640 -0.012 -0.077 0.251 67 D C -2.236 174.059 176.300 -0.007 0.000 1.188 67 D CA -2.333 51.662 54.000 -0.009 0.000 0.876 67 D CB 2.460 43.257 40.800 -0.005 0.000 1.334 67 D HN 0.075 8.440 8.370 -0.009 0.000 0.540 68 P HA 0.184 4.595 4.420 -0.014 0.000 0.272 68 P C -2.538 174.749 177.300 -0.022 0.000 1.240 68 P CA -1.561 61.529 63.100 -0.017 0.000 0.791 68 P CB -0.046 31.643 31.700 -0.020 0.000 0.978 69 P HA 0.009 4.544 4.420 -0.014 -0.123 0.271 69 P C -1.369 175.914 177.300 -0.028 0.000 1.226 69 P CA -0.121 62.967 63.100 -0.021 0.000 0.765 69 P CB 0.790 32.477 31.700 -0.022 0.000 0.835 70 I N 3.395 123.956 120.570 -0.015 0.000 2.646 70 I HA 0.204 4.357 4.170 -0.029 0.000 0.299 70 I C -1.457 174.680 176.117 0.033 0.000 1.036 70 I CA -1.261 60.031 61.300 -0.012 0.000 1.074 70 I CB 3.801 41.787 38.000 -0.024 0.000 1.258 70 I HN -0.364 7.841 8.210 -0.008 0.000 0.430 71 A N 4.851 127.705 122.820 0.056 0.000 2.280 71 A HA 0.370 4.821 4.320 0.219 0.000 0.320 71 A C -1.642 176.056 177.584 0.190 0.000 1.366 71 A CA -1.296 50.837 52.037 0.161 0.000 0.938 71 A CB 0.626 19.719 19.000 0.156 0.000 1.157 71 A HN 0.608 8.772 8.150 0.025 0.000 0.536 72 V N 5.957 125.988 119.914 0.194 0.000 2.455 72 V HA -0.110 4.061 4.120 0.085 0.000 0.273 72 V C -1.576 174.628 176.094 0.184 0.000 1.045 72 V CA 0.320 62.677 62.300 0.096 0.000 0.976 72 V CB -0.423 31.321 31.823 -0.132 0.000 0.993 72 V HN 0.460 8.776 8.190 0.210 0.000 0.475 73 A N 7.616 130.527 122.820 0.151 0.000 2.527 73 A HA 0.937 5.548 4.320 0.156 -0.197 0.293 73 A C -2.461 175.195 177.584 0.121 0.000 1.117 73 A CA -1.603 50.503 52.037 0.114 0.000 0.723 73 A CB 4.000 22.954 19.000 -0.076 0.000 1.313 73 A HN 0.387 8.617 8.150 0.133 0.000 0.411 74 K N -1.695 118.756 120.400 0.085 0.000 2.350 74 K HA 0.839 5.315 4.320 -0.057 -0.190 0.241 74 K C -1.856 174.718 176.600 -0.043 0.000 0.994 74 K CA -2.057 54.251 56.287 0.035 0.000 0.839 74 K CB 4.025 36.614 32.500 0.148 0.000 1.244 74 K HN 0.802 9.097 8.250 0.075 0.000 0.443 75 I N -1.645 118.831 120.570 -0.155 0.000 2.692 75 I HA 0.257 4.368 4.170 -0.099 0.000 0.293 75 I C -2.222 173.694 176.117 -0.335 0.000 1.200 75 I CA -0.416 60.756 61.300 -0.213 0.000 1.036 75 I CB 4.737 42.550 38.000 -0.312 0.000 1.258 75 I HN 0.773 8.771 8.210 -0.191 0.098 0.421 76 D N 6.335 126.510 120.400 -0.375 0.000 2.517 76 D HA 0.229 4.286 4.640 -1.198 -0.136 0.220 76 D C 0.832 176.956 176.300 -0.293 0.000 1.158 76 D CA -1.791 51.820 54.000 -0.648 0.000 0.992 76 D CB -0.204 40.273 40.800 -0.538 0.000 1.058 76 D HN 0.552 8.795 8.370 -0.212 0.000 0.516 77 A N 6.830 129.575 122.820 -0.125 0.000 1.929 77 A HA -0.438 4.144 4.320 0.256 -0.108 0.221 77 A C 1.048 178.628 177.584 -0.008 0.000 1.211 77 A CA 3.229 55.333 52.037 0.112 0.000 0.657 77 A CB -0.400 18.788 19.000 0.312 0.000 0.827 77 A HN -0.368 7.704 8.150 -0.130 0.000 0.462 78 T N -4.414 110.046 114.554 -0.157 0.000 2.685 78 T HA -0.382 4.014 4.350 0.077 0.000 0.268 78 T C 1.390 176.089 174.700 -0.002 0.000 1.034 78 T CA 2.672 64.755 62.100 -0.028 0.000 1.149 78 T CB -0.331 68.520 68.868 -0.027 0.000 0.860 78 T HN -0.118 7.891 8.240 -0.377 0.005 0.449 79 S N 1.131 116.799 115.700 -0.054 0.000 2.406 79 S HA -0.077 4.394 4.470 0.002 0.000 0.224 79 S C -0.656 173.946 174.600 0.004 0.000 1.030 79 S CA 2.459 60.647 58.200 -0.021 0.000 0.958 79 S CB 0.792 63.967 63.200 -0.041 0.000 0.811 79 S HN -0.201 7.921 8.310 -0.131 0.110 0.489 80 A N 1.651 124.477 122.820 0.010 0.000 2.478 80 A HA 0.366 4.703 4.320 0.029 0.000 0.327 80 A C -0.341 177.281 177.584 0.064 0.000 1.431 80 A CA -1.241 50.820 52.037 0.040 0.000 1.014 80 A CB -0.370 18.663 19.000 0.055 0.000 1.143 80 A HN -0.056 7.899 8.150 -0.013 0.187 0.532 81 S N 7.782 123.509 115.700 0.045 0.000 2.348 81 S HA -0.212 4.296 4.470 0.064 0.000 0.219 81 S C 1.517 176.137 174.600 0.032 0.000 1.033 81 S CA 2.913 61.141 58.200 0.046 0.000 0.974 81 S CB 0.278 63.497 63.200 0.032 0.000 0.868 81 S HN 0.146 8.475 8.310 0.033 0.000 0.459 82 M N 2.860 122.466 119.600 0.010 0.000 2.110 82 M HA -0.270 4.199 4.480 -0.018 0.000 0.257 82 M C 1.763 178.046 176.300 -0.028 0.000 1.071 82 M CA 2.868 58.157 55.300 -0.019 0.000 1.096 82 M CB -0.920 31.659 32.600 -0.035 0.000 1.300 82 M HN 0.242 8.538 8.290 0.011 0.000 0.411 83 L N -2.966 118.241 121.223 -0.027 0.000 2.042 83 L HA -0.376 3.909 4.340 -0.091 0.000 0.210 83 L C 1.762 178.769 176.870 0.229 0.000 1.076 83 L CA 2.630 57.487 54.840 0.029 0.000 0.749 83 L CB -0.930 41.125 42.059 -0.006 0.000 0.893 83 L HN -0.184 8.029 8.230 -0.029 0.000 0.432 84 A N -1.154 121.769 122.820 0.173 0.000 1.892 84 A HA -0.463 3.829 4.320 -0.047 0.000 0.218 84 A C 2.276 179.864 177.584 0.007 0.000 1.188 84 A CA 3.133 55.213 52.037 0.071 0.000 0.631 84 A CB -1.083 17.980 19.000 0.104 0.000 0.822 84 A HN -0.436 7.736 8.150 0.147 0.066 0.447 85 S N -1.987 113.722 115.700 0.014 0.000 2.406 85 S HA -0.285 4.170 4.470 -0.024 0.000 0.228 85 S C 2.667 177.239 174.600 -0.048 0.000 1.020 85 S CA 3.089 61.278 58.200 -0.019 0.000 0.965 85 S CB -0.194 62.995 63.200 -0.019 0.000 0.798 85 S HN 0.169 8.495 8.310 0.026 0.000 0.488 86 K N 2.745 123.109 120.400 -0.060 0.000 2.001 86 K HA -0.242 3.953 4.320 -0.209 0.000 0.214 86 K C 1.398 177.810 176.600 -0.312 0.000 1.050 86 K CA 3.041 59.196 56.287 -0.221 0.000 0.934 86 K CB 0.114 32.418 32.500 -0.327 0.000 0.718 86 K HN -0.322 7.796 8.250 -0.014 0.124 0.443 87 F N -4.604 115.315 119.950 -0.052 0.000 2.701 87 F HA 0.185 4.712 4.527 -0.001 0.000 0.295 87 F C -1.721 173.995 175.800 -0.139 0.000 1.165 87 F CA -0.731 57.233 58.000 -0.060 0.000 1.399 87 F CB -0.846 38.135 39.000 -0.031 0.000 0.996 87 F HN -0.654 7.829 8.300 0.305 0.000 0.513 88 D N -3.152 117.241 120.400 -0.012 0.000 2.713 88 D HA -0.399 4.208 4.640 -0.055 0.000 0.231 88 D C -0.368 175.866 176.300 -0.110 0.000 1.173 88 D CA 1.198 55.166 54.000 -0.052 0.000 0.628 88 D CB -1.966 38.812 40.800 -0.038 0.000 1.033 88 D HN -0.309 7.824 8.370 -0.035 0.217 0.419 89 V N -0.173 119.623 119.914 -0.197 0.000 2.356 89 V HA -0.245 3.665 4.120 -0.350 0.000 0.244 89 V C -0.243 175.663 176.094 -0.314 0.000 1.120 89 V CA 0.521 62.607 62.300 -0.357 0.000 1.181 89 V CB -2.423 29.007 31.823 -0.654 0.000 1.244 89 V HN 0.207 8.287 8.190 -0.171 0.007 0.487 90 S N 5.219 120.748 115.700 -0.285 0.000 2.552 90 S HA 0.051 4.406 4.470 -0.192 0.000 0.246 90 S C -0.278 174.099 174.600 -0.372 0.000 1.019 90 S CA -0.119 57.933 58.200 -0.247 0.000 1.045 90 S CB 0.079 63.199 63.200 -0.133 0.000 0.784 90 S HN -0.088 8.063 8.310 -0.240 0.015 0.453 91 G N 0.118 108.451 108.800 -0.778 0.000 2.356 91 G HA2 -0.008 3.592 3.960 -0.601 0.000 0.294 91 G HA3 -0.008 3.719 3.960 -0.388 0.000 0.294 91 G C -2.827 171.361 174.900 -1.186 0.000 1.423 91 G CA 0.424 45.055 45.100 -0.782 0.000 0.806 91 G HN -0.418 7.191 8.290 -0.977 0.095 0.527 92 Y N -2.951 117.391 120.300 0.069 0.000 2.604 92 Y HA 0.116 4.798 4.550 0.036 -0.110 0.331 92 Y C -2.661 173.266 175.900 0.045 0.000 1.158 92 Y CA -2.518 55.608 58.100 0.043 0.000 1.056 92 Y CB 2.008 40.468 38.460 0.001 0.000 1.330 92 Y HN -0.094 8.155 8.280 -0.051 0.000 0.457 93 P HA 0.065 4.773 4.420 0.268 -0.127 0.271 93 P C -1.423 175.932 177.300 0.092 0.000 1.216 93 P CA -0.518 62.665 63.100 0.139 0.000 0.776 93 P CB 0.676 32.344 31.700 -0.054 0.000 0.881 94 T N 5.418 120.080 114.554 0.181 0.000 2.833 94 T HA 0.267 4.658 4.350 0.069 0.000 0.297 94 T C -1.263 173.578 174.700 0.236 0.000 1.015 94 T CA -0.383 61.800 62.100 0.138 0.000 0.963 94 T CB 2.201 71.081 68.868 0.018 0.000 0.955 94 T HN 0.024 8.344 8.240 0.313 0.107 0.449 95 I N 8.071 128.732 120.570 0.151 0.000 2.396 95 I HA 0.307 4.646 4.170 0.099 -0.110 0.292 95 I C -1.051 175.168 176.117 0.169 0.000 0.999 95 I CA -0.134 61.239 61.300 0.121 0.000 1.310 95 I CB 1.115 39.126 38.000 0.018 0.000 1.404 95 I HN 0.640 8.929 8.210 0.131 0.000 0.496 96 K N 2.892 123.366 120.400 0.122 0.000 2.495 96 K HA 0.578 5.004 4.320 0.176 0.000 0.268 96 K C -1.748 174.882 176.600 0.049 0.000 1.008 96 K CA -2.409 53.947 56.287 0.115 0.000 0.882 96 K CB 5.247 37.788 32.500 0.069 0.000 1.443 96 K HN 0.644 8.934 8.250 0.066 0.000 0.447 97 I N -1.844 118.785 120.570 0.098 0.000 2.686 97 I HA 0.291 4.588 4.170 0.018 -0.117 0.295 97 I C -2.164 174.038 176.117 0.142 0.000 1.114 97 I CA -0.915 60.422 61.300 0.061 0.000 1.038 97 I CB 4.487 42.487 38.000 0.001 0.000 1.238 97 I HN -0.078 8.237 8.210 0.174 0.000 0.420 98 L N 6.009 127.294 121.223 0.103 0.000 2.298 98 L HA 0.523 5.180 4.340 0.267 -0.157 0.284 98 L C -2.275 174.635 176.870 0.067 0.000 1.013 98 L CA -1.125 53.813 54.840 0.163 0.000 0.824 98 L CB 3.134 45.295 42.059 0.170 0.000 1.221 98 L HN 0.661 8.914 8.230 0.038 0.000 0.418 99 K N 6.910 127.363 120.400 0.087 0.000 2.389 99 K HA 0.516 5.010 4.320 0.000 -0.174 0.261 99 K C 0.107 176.759 176.600 0.086 0.000 1.014 99 K CA -2.121 54.197 56.287 0.052 0.000 0.920 99 K CB 0.240 32.777 32.500 0.062 0.000 1.149 99 K HN 0.856 9.110 8.250 0.146 0.083 0.444 100 K N 5.382 125.814 120.400 0.053 0.000 2.914 100 K HA -0.349 3.988 4.320 0.028 0.000 0.253 100 K C -0.995 175.648 176.600 0.071 0.000 0.986 100 K CA 1.467 57.785 56.287 0.052 0.000 0.730 100 K CB -1.904 30.631 32.500 0.059 0.000 1.228 100 K HN 0.354 8.619 8.250 0.025 0.000 0.483 101 G N -7.177 101.680 108.800 0.094 0.000 2.138 101 G HA2 -0.271 3.776 3.960 0.145 0.000 0.193 101 G HA3 -0.271 3.745 3.960 0.094 0.000 0.193 101 G C -1.261 173.715 174.900 0.126 0.000 0.998 101 G CA -0.411 44.758 45.100 0.116 0.000 0.668 101 G HN 0.211 8.511 8.290 0.095 0.047 0.516 102 Q N 0.507 120.395 119.800 0.147 0.000 2.341 102 Q HA 0.231 4.647 4.340 0.127 0.000 0.268 102 Q C -1.448 174.683 176.000 0.219 0.000 1.013 102 Q CA -2.036 53.863 55.803 0.161 0.000 0.798 102 Q CB 1.848 30.691 28.738 0.175 0.000 1.253 102 Q HN -0.128 8.146 8.270 0.144 0.082 0.457 103 A N 7.935 130.889 122.820 0.224 0.000 2.404 103 A HA 0.289 5.109 4.320 0.533 -0.180 0.273 103 A C -0.911 176.856 177.584 0.305 0.000 1.144 103 A CA -0.398 51.860 52.037 0.369 0.000 0.806 103 A CB 0.508 19.676 19.000 0.279 0.000 1.080 103 A HN 0.527 8.759 8.150 0.137 0.000 0.509 104 V N 7.164 127.262 119.914 0.307 0.000 2.293 104 V HA 0.110 4.392 4.120 0.271 0.000 0.275 104 V C -1.189 175.064 176.094 0.264 0.000 1.021 104 V CA -2.448 60.015 62.300 0.271 0.000 0.815 104 V CB 0.521 32.490 31.823 0.243 0.000 1.025 104 V HN 0.691 8.967 8.190 0.319 0.106 0.448 105 D N 7.128 127.673 120.400 0.242 0.000 2.458 105 D HA -0.189 4.593 4.640 0.237 0.000 0.243 105 D C -1.115 175.324 176.300 0.231 0.000 1.146 105 D CA -0.024 54.106 54.000 0.217 0.000 0.877 105 D CB 0.082 40.973 40.800 0.152 0.000 1.176 105 D HN 0.100 8.603 8.370 0.223 0.000 0.461 106 Y N 2.304 122.664 120.300 0.100 0.000 2.316 106 Y HA -0.042 4.567 4.550 0.098 0.000 0.324 106 Y C -1.041 174.899 175.900 0.066 0.000 1.267 106 Y CA 0.751 58.903 58.100 0.085 0.000 1.311 106 Y CB 1.417 39.923 38.460 0.076 0.000 1.267 106 Y HN -0.354 8.113 8.280 0.312 0.000 0.516 107 D N 4.179 124.040 120.400 -0.898 0.000 2.764 107 D HA 0.095 4.466 4.640 -0.448 0.000 0.227 107 D C -1.465 174.349 176.300 -0.810 0.000 1.347 107 D CA 0.330 53.949 54.000 -0.634 0.000 0.953 107 D CB 0.963 41.609 40.800 -0.256 0.000 1.476 107 D HN 0.059 7.607 8.370 -1.371 0.000 0.585 108 G N 2.464 110.919 108.800 -0.576 0.000 2.369 108 G HA2 -0.207 3.663 3.960 -0.150 0.000 0.295 108 G HA3 -0.207 3.585 3.960 -0.279 0.000 0.295 108 G C -1.797 173.090 174.900 -0.022 0.000 1.298 108 G CA -0.453 44.486 45.100 -0.269 0.000 0.940 108 G HN -0.334 7.704 8.290 -0.420 0.000 0.536 109 S N 2.288 118.039 115.700 0.084 0.000 2.466 109 S HA -0.026 4.506 4.470 0.103 0.000 0.286 109 S C 0.161 174.910 174.600 0.248 0.000 1.221 109 S CA 0.385 58.667 58.200 0.137 0.000 1.091 109 S CB 0.065 63.328 63.200 0.106 0.000 0.956 109 S HN 0.016 8.362 8.310 0.060 0.000 0.501 110 R N 5.111 125.750 120.500 0.233 0.000 2.824 110 R HA -0.109 4.405 4.340 0.290 0.000 0.240 110 R C -1.129 175.310 176.300 0.233 0.000 1.548 110 R CA -0.188 56.042 56.100 0.218 0.000 1.119 110 R CB -1.674 28.634 30.300 0.014 0.000 1.189 110 R HN 0.322 8.689 8.270 0.161 0.000 0.596 111 T N -2.055 112.631 114.554 0.221 0.000 2.930 111 T HA 0.315 4.817 4.350 0.253 0.000 0.290 111 T C 0.183 174.973 174.700 0.150 0.000 1.052 111 T CA -2.846 59.373 62.100 0.198 0.000 1.017 111 T CB 4.129 73.082 68.868 0.140 0.000 1.137 111 T HN -0.172 8.171 8.240 0.215 0.025 0.511 112 Q N 1.884 121.746 119.800 0.103 0.000 2.197 112 Q HA -0.433 3.929 4.340 0.037 0.000 0.207 112 Q C 1.530 177.552 176.000 0.036 0.000 0.984 112 Q CA 4.432 60.260 55.803 0.042 0.000 0.869 112 Q CB 0.018 28.755 28.738 -0.001 0.000 0.906 112 Q HN 0.662 8.993 8.270 0.102 0.000 0.426 113 E N -2.224 118.008 120.200 0.053 0.000 2.042 113 E HA -0.186 4.184 4.350 0.033 0.000 0.189 113 E C 2.316 178.957 176.600 0.069 0.000 0.974 113 E CA 3.027 59.457 56.400 0.050 0.000 0.806 113 E CB -0.613 29.117 29.700 0.051 0.000 0.769 113 E HN 0.086 8.459 8.360 0.066 0.026 0.451 114 E N 0.191 120.452 120.200 0.103 0.000 2.007 114 E HA -0.260 4.178 4.350 0.146 0.000 0.194 114 E C 2.465 179.132 176.600 0.112 0.000 0.999 114 E CA 2.583 59.075 56.400 0.153 0.000 0.811 114 E CB -0.239 29.599 29.700 0.229 0.000 0.762 114 E HN -0.805 7.620 8.360 0.108 0.000 0.450 115 I N -1.399 119.192 120.570 0.035 0.000 2.143 115 I HA -0.508 3.364 4.170 -0.497 0.000 0.245 115 I C 2.011 178.074 176.117 -0.091 0.000 1.068 115 I CA 3.720 64.926 61.300 -0.157 0.000 1.326 115 I CB -0.399 37.576 38.000 -0.042 0.000 1.028 115 I HN 0.314 8.483 8.210 0.092 0.097 0.412 116 V N -0.908 118.994 119.914 -0.019 0.000 2.295 116 V HA -0.548 3.551 4.120 -0.036 0.000 0.246 116 V C 1.404 177.497 176.094 -0.002 0.000 1.049 116 V CA 4.537 66.826 62.300 -0.018 0.000 1.024 116 V CB -0.489 31.328 31.823 -0.010 0.000 0.648 116 V HN -0.781 7.411 8.190 0.007 0.002 0.447 117 A N -0.606 122.234 122.820 0.034 0.000 1.881 117 A HA -0.484 3.865 4.320 0.049 0.000 0.219 117 A C 1.986 179.609 177.584 0.065 0.000 1.215 117 A CA 3.436 55.509 52.037 0.061 0.000 0.648 117 A CB -0.996 18.061 19.000 0.096 0.000 0.832 117 A HN -0.071 8.037 8.150 0.043 0.068 0.455 118 K N -1.144 119.311 120.400 0.092 0.000 1.978 118 K HA -0.301 4.109 4.320 0.151 0.000 0.214 118 K C 2.302 178.880 176.600 -0.037 0.000 1.049 118 K CA 2.466 58.814 56.287 0.101 0.000 0.939 118 K CB -0.433 32.195 32.500 0.213 0.000 0.721 118 K HN -0.632 7.685 8.250 0.112 0.000 0.441 119 V N -0.452 119.417 119.914 -0.075 0.000 2.214 119 V HA -0.622 3.404 4.120 -0.156 0.000 0.247 119 V C 1.791 177.811 176.094 -0.123 0.000 1.051 119 V CA 4.915 67.145 62.300 -0.117 0.000 1.003 119 V CB -0.071 31.700 31.823 -0.086 0.000 0.635 119 V HN -0.362 7.783 8.190 -0.076 0.000 0.447 120 R N -2.361 118.097 120.500 -0.070 0.000 2.170 120 R HA -0.373 3.932 4.340 -0.058 0.000 0.242 120 R C 2.294 178.565 176.300 -0.048 0.000 1.145 120 R CA 2.771 58.840 56.100 -0.051 0.000 0.984 120 R CB -1.300 28.988 30.300 -0.021 0.000 0.869 120 R HN 0.373 8.515 8.270 -0.052 0.097 0.455 121 E N 0.136 120.310 120.200 -0.044 0.000 2.112 121 E HA -0.188 4.197 4.350 0.059 0.000 0.190 121 E C 2.016 178.531 176.600 -0.142 0.000 0.979 121 E CA 2.587 58.992 56.400 0.009 0.000 0.814 121 E CB -0.026 29.738 29.700 0.108 0.000 0.762 121 E HN -0.187 7.922 8.360 -0.040 0.226 0.460 122 V N -0.923 118.693 119.914 -0.497 0.000 2.453 122 V HA -0.334 2.396 4.120 -2.316 0.000 0.247 122 V C 1.092 176.871 176.094 -0.526 0.000 1.048 122 V CA 3.314 64.911 62.300 -1.172 0.000 1.049 122 V CB 0.398 31.474 31.823 -1.244 0.000 0.672 122 V HN 0.202 7.979 8.190 -0.354 0.201 0.457 123 S N -3.193 112.343 115.700 -0.274 0.000 2.420 123 S HA -0.373 4.010 4.470 -0.144 0.000 0.237 123 S C 0.477 175.048 174.600 -0.047 0.000 1.023 123 S CA 2.115 60.234 58.200 -0.135 0.000 0.991 123 S CB 0.444 63.590 63.200 -0.089 0.000 0.792 123 S HN -0.281 7.875 8.310 -0.256 0.000 0.488 124 Q N 1.201 121.000 119.800 -0.001 0.000 2.349 124 Q HA 0.025 4.395 4.340 0.051 0.000 0.287 124 Q C -0.388 175.689 176.000 0.129 0.000 1.044 124 Q CA -1.195 54.656 55.803 0.080 0.000 0.918 124 Q CB -0.697 28.122 28.738 0.135 0.000 1.242 124 Q HN -0.819 7.398 8.270 -0.034 0.032 0.405 125 P HA -0.068 4.414 4.420 0.103 0.000 0.221 125 P C -0.209 177.169 177.300 0.131 0.000 1.150 125 P CA 1.675 64.837 63.100 0.102 0.000 0.800 125 P CB 0.235 31.973 31.700 0.062 0.000 0.787 126 D N -2.174 118.307 120.400 0.136 0.000 2.162 126 D HA -0.148 4.541 4.640 0.082 0.000 0.203 126 D C 0.259 176.652 176.300 0.155 0.000 0.967 126 D CA 1.597 55.666 54.000 0.115 0.000 0.840 126 D CB -0.335 40.516 40.800 0.085 0.000 0.972 126 D HN 0.075 8.492 8.370 0.129 0.031 0.482 127 W N 1.200 122.514 121.300 0.024 0.000 2.391 127 W HA -0.205 4.473 4.660 0.030 0.000 0.339 127 W C -1.422 175.115 176.519 0.031 0.000 1.252 127 W CA 0.705 58.068 57.345 0.030 0.000 1.304 127 W CB 0.743 30.224 29.460 0.036 0.000 1.179 127 W HN -0.309 8.080 8.180 0.349 0.000 0.567 128 T N 4.582 118.634 114.554 -0.838 0.000 2.909 128 T HA 0.391 4.564 4.350 -0.295 0.000 0.299 128 T C -2.211 171.602 174.700 -1.478 0.000 1.073 128 T CA -3.462 58.171 62.100 -0.779 0.000 0.999 128 T CB 1.489 70.152 68.868 -0.341 0.000 1.098 128 T HN -0.399 7.119 8.240 -1.203 0.000 0.477 129 P HA 0.179 4.352 4.420 -0.410 0.000 0.271 129 P C -1.824 175.325 177.300 -0.251 0.000 1.226 129 P CA -1.258 61.615 63.100 -0.378 0.000 0.765 129 P CB -0.438 31.307 31.700 0.075 0.000 0.835 130 P HA 0.139 4.472 4.420 -0.144 0.000 0.273 130 P C -1.449 175.825 177.300 -0.044 0.000 1.250 130 P CA -1.390 61.643 63.100 -0.111 0.000 0.793 130 P CB -0.794 30.867 31.700 -0.064 0.000 1.011 131 P HA -0.064 4.348 4.420 -0.014 0.000 0.296 131 P C -0.912 176.388 177.300 0.000 0.000 1.295 131 P CA -0.162 62.928 63.100 -0.016 0.000 0.754 131 P CB 0.620 32.307 31.700 -0.020 0.000 1.311 132 E N -3.336 116.866 120.200 0.002 0.000 2.271 132 E HA -0.171 4.182 4.350 0.005 0.000 0.223 132 E C -0.608 176.003 176.600 0.018 0.000 1.223 132 E CA 0.039 56.444 56.400 0.008 0.000 0.704 132 E CB -0.899 28.805 29.700 0.006 0.000 1.194 132 E HN 0.001 8.360 8.360 -0.002 0.000 0.375 133 V N -0.580 119.346 119.914 0.021 0.000 2.872 133 V HA -0.207 3.941 4.120 0.046 0.000 0.307 133 V C 0.717 176.827 176.094 0.026 0.000 1.072 133 V CA 1.229 63.549 62.300 0.032 0.000 1.148 133 V CB 0.946 32.787 31.823 0.031 0.000 0.954 133 V HN -0.163 8.036 8.190 0.015 0.000 0.490 134 T N 6.309 120.883 114.554 0.034 0.000 2.983 134 T HA 0.079 4.438 4.350 0.016 0.000 0.250 134 T C 0.135 174.841 174.700 0.010 0.000 1.037 134 T CA 1.358 63.471 62.100 0.023 0.000 1.142 134 T CB 0.428 69.316 68.868 0.032 0.000 0.876 134 T HN 0.463 8.733 8.240 0.049 0.000 0.455 135 S N 0.182 115.888 115.700 0.011 0.000 2.546 135 S HA 0.093 4.557 4.470 -0.011 0.000 0.272 135 S C -1.663 172.934 174.600 -0.006 0.000 1.140 135 S CA 0.141 58.335 58.200 -0.009 0.000 0.920 135 S CB 1.822 65.001 63.200 -0.035 0.000 1.083 135 S HN -0.504 7.822 8.310 0.026 0.000 0.476 136 G N 2.367 111.161 108.800 -0.010 0.000 3.712 136 G HA2 0.317 4.279 3.960 0.003 0.000 0.327 136 G HA3 0.317 4.281 3.960 0.006 0.000 0.327 136 G C -2.073 172.821 174.900 -0.011 0.000 1.566 136 G CA -1.083 44.016 45.100 -0.003 0.000 0.953 136 G HN 0.129 8.411 8.290 -0.014 0.000 0.488 137 P HA 0.046 4.451 4.420 -0.026 0.000 0.266 137 P C -0.315 176.980 177.300 -0.007 0.000 1.419 137 P CA -0.395 62.689 63.100 -0.026 0.000 1.112 137 P CB -0.133 31.538 31.700 -0.049 0.000 1.438 138 S N 1.433 117.131 115.700 -0.003 0.000 3.425 138 S HA -0.424 4.049 4.470 0.005 0.000 0.377 138 S C -0.761 173.846 174.600 0.012 0.000 0.989 138 S CA 0.780 58.983 58.200 0.005 0.000 1.183 138 S CB -0.406 62.796 63.200 0.004 0.000 0.908 138 S HN 0.150 8.457 8.310 -0.006 0.000 0.472 139 S N 0.251 115.960 115.700 0.015 0.000 2.780 139 S HA -0.320 4.169 4.470 0.030 0.000 0.339 139 S C -0.085 174.531 174.600 0.026 0.000 1.183 139 S CA 1.308 59.524 58.200 0.026 0.000 1.358 139 S CB -0.307 62.912 63.200 0.032 0.000 1.167 139 S HN -0.219 8.085 8.310 0.011 0.012 0.556 140 G N 0.000 108.817 108.800 0.028 0.000 5.446 140 G HA2 0.000 nan 3.960 nan 0.000 0.244 140 G HA3 0.000 3.973 3.960 0.021 0.000 0.244 140 G CA 0.000 45.115 45.100 0.025 0.000 0.502 140 G HN 0.000 8.308 8.290 0.030 0.000 0.925