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 2ver_1_N DATA FIRST_RESID 1 DATA SEQUENCE KLTIESTPFN VAEGKEVLLL VHNLPQHLFG YSWYKGERCD GNCQIIGYVI DATA SEQUENCE GTQCATPGPA YSGREIIYPN ASLLIQNIIQ NDTGFYTLHV IKSDLVNEEA DATA SEQUENCE TGQFRVYPEL 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 K HA 0.000 4.348 4.320 0.046 0.000 0.191 1 K C 0.000 176.636 176.600 0.060 0.000 0.988 1 K CA 0.000 56.315 56.287 0.047 0.000 0.838 1 K CB 0.000 32.526 32.500 0.043 0.000 1.064 2 L N 5.360 126.620 121.223 0.063 0.000 2.628 2 L HA 0.009 4.685 4.340 0.081 -0.288 0.274 2 L C -0.260 176.663 176.870 0.087 0.000 1.209 2 L CA 1.086 55.971 54.840 0.074 0.000 0.930 2 L CB 0.138 42.233 42.059 0.061 0.000 1.183 2 L HN 0.517 8.782 8.230 0.057 0.000 0.492 3 T N 9.500 124.124 114.554 0.116 0.000 2.807 3 T HA 0.223 4.638 4.350 0.109 0.000 0.279 3 T C -1.764 173.044 174.700 0.180 0.000 0.993 3 T CA -1.019 61.156 62.100 0.126 0.000 0.970 3 T CB 2.155 71.076 68.868 0.088 0.000 0.950 3 T HN 0.748 8.961 8.240 0.135 0.107 0.441 4 I N 6.254 126.933 120.570 0.182 0.000 2.354 4 I HA 0.585 5.065 4.170 0.261 -0.154 0.292 4 I C -0.818 175.433 176.117 0.223 0.000 0.989 4 I CA -2.699 58.745 61.300 0.240 0.000 1.188 4 I CB 0.815 38.991 38.000 0.293 0.000 1.342 4 I HN 0.601 8.907 8.210 0.159 0.000 0.457 5 E N 5.786 126.124 120.200 0.231 0.000 2.288 5 E HA 0.448 4.898 4.350 0.167 0.000 0.268 5 E C -1.943 174.750 176.600 0.155 0.000 0.885 5 E CA -1.895 54.613 56.400 0.180 0.000 0.767 5 E CB 3.255 33.044 29.700 0.148 0.000 1.220 5 E HN 0.807 9.324 8.360 0.262 0.000 0.427 6 S N 3.707 119.504 115.700 0.161 0.000 2.433 6 S HA 0.341 4.928 4.470 -0.013 -0.125 0.310 6 S C -1.043 173.601 174.600 0.074 0.000 1.097 6 S CA -0.767 57.484 58.200 0.084 0.000 1.103 6 S CB 1.218 64.508 63.200 0.151 0.000 0.992 6 S HN 0.280 8.715 8.310 0.207 0.000 0.469 7 T N 5.536 120.079 114.554 -0.019 0.000 2.864 7 T HA 0.498 4.874 4.350 0.045 0.000 0.299 7 T C -2.298 172.358 174.700 -0.074 0.000 1.011 7 T CA -3.238 58.858 62.100 -0.007 0.000 0.975 7 T CB 1.190 70.062 68.868 0.007 0.000 0.962 7 T HN 0.681 8.875 8.240 -0.076 0.000 0.448 8 P HA 0.300 4.758 4.420 0.063 0.000 0.278 8 P C -1.774 175.571 177.300 0.076 0.000 1.266 8 P CA -0.775 62.344 63.100 0.033 0.000 0.807 8 P CB 1.329 33.056 31.700 0.044 0.000 1.094 9 F N -1.243 118.719 119.950 0.019 0.000 2.234 9 F HA -0.081 4.491 4.527 0.074 0.000 0.296 9 F C -1.018 174.853 175.800 0.119 0.000 1.089 9 F CA 2.284 60.322 58.000 0.063 0.000 1.343 9 F CB 0.829 39.857 39.000 0.046 0.000 1.040 9 F HN 0.006 8.475 8.300 0.282 0.000 0.498 10 N N -0.302 118.502 118.700 0.174 0.000 2.678 10 N HA 0.269 5.221 4.740 0.086 -0.160 0.231 10 N C -1.303 174.359 175.510 0.253 0.000 1.038 10 N CA -0.662 52.504 53.050 0.192 0.000 0.932 10 N CB 0.227 38.848 38.487 0.224 0.000 1.176 10 N HN -0.558 7.973 8.380 0.251 0.000 0.511 11 V N 1.489 121.468 119.914 0.108 0.000 2.743 11 V HA 0.153 4.254 4.120 -0.030 0.000 0.301 11 V C -1.049 174.895 176.094 -0.249 0.000 1.057 11 V CA -1.971 60.307 62.300 -0.038 0.000 1.006 11 V CB 1.432 33.193 31.823 -0.103 0.000 1.024 11 V HN 0.464 8.705 8.190 0.085 0.000 0.473 12 A N 3.219 125.794 122.820 -0.407 0.000 2.320 12 A HA 0.697 4.654 4.320 -1.004 -0.239 0.334 12 A C -0.570 176.819 177.584 -0.326 0.000 1.147 12 A CA -2.540 49.102 52.037 -0.659 0.000 0.820 12 A CB 2.168 20.759 19.000 -0.682 0.000 1.218 12 A HN 0.120 8.114 8.150 -0.261 0.000 0.482 13 E N 2.237 122.271 120.200 -0.277 0.000 2.406 13 E HA -0.300 4.192 4.350 -0.122 -0.215 0.258 13 E C 0.857 177.380 176.600 -0.128 0.000 1.043 13 E CA 0.912 57.220 56.400 -0.152 0.000 0.929 13 E CB -0.258 29.376 29.700 -0.110 0.000 0.969 13 E HN -0.292 7.859 8.360 -0.348 0.000 0.462 14 G N 4.373 113.111 108.800 -0.104 0.000 2.154 14 G HA2 -0.282 3.629 3.960 -0.082 0.000 0.186 14 G HA3 -0.282 3.633 3.960 -0.074 0.000 0.186 14 G C -0.611 174.233 174.900 -0.092 0.000 1.000 14 G CA -0.152 44.896 45.100 -0.087 0.000 0.664 14 G HN 0.368 8.599 8.290 -0.099 0.000 0.513 15 K N -1.072 119.261 120.400 -0.111 0.000 2.208 15 K HA 0.427 4.691 4.320 -0.093 0.000 0.241 15 K C -2.383 174.142 176.600 -0.125 0.000 1.087 15 K CA -1.976 54.245 56.287 -0.111 0.000 0.883 15 K CB 2.916 35.344 32.500 -0.120 0.000 1.360 15 K HN -0.550 7.627 8.250 -0.122 0.000 0.496 16 E N -2.011 118.109 120.200 -0.133 0.000 2.277 16 E HA 0.809 5.226 4.350 -0.181 -0.176 0.266 16 E C -1.330 175.140 176.600 -0.217 0.000 0.901 16 E CA -1.917 54.384 56.400 -0.166 0.000 0.782 16 E CB 3.104 32.727 29.700 -0.130 0.000 1.228 16 E HN 0.119 8.408 8.360 -0.117 0.000 0.424 17 V N 1.057 120.783 119.914 -0.315 0.000 2.656 17 V HA 0.218 4.153 4.120 -0.309 0.000 0.307 17 V C -2.811 173.061 176.094 -0.370 0.000 1.051 17 V CA -2.532 59.519 62.300 -0.414 0.000 0.893 17 V CB 3.923 35.278 31.823 -0.780 0.000 0.999 17 V HN 0.669 8.563 8.190 -0.322 0.103 0.426 18 L N 9.056 130.118 121.223 -0.267 0.000 2.276 18 L HA 0.426 4.777 4.340 -0.188 -0.125 0.286 18 L C -2.015 174.746 176.870 -0.182 0.000 1.024 18 L CA -1.638 53.089 54.840 -0.189 0.000 0.826 18 L CB 1.511 43.502 42.059 -0.113 0.000 1.211 18 L HN 0.566 8.657 8.230 -0.233 0.000 0.422 19 L N 7.692 128.786 121.223 -0.215 0.000 2.356 19 L HA 0.292 4.766 4.340 -0.073 -0.178 0.282 19 L C -0.569 176.320 176.870 0.033 0.000 1.132 19 L CA -0.967 53.802 54.840 -0.118 0.000 0.923 19 L CB -1.192 40.703 42.059 -0.274 0.000 1.278 19 L HN 0.973 8.928 8.230 -0.275 0.110 0.436 20 L N 4.808 126.065 121.223 0.056 0.000 2.380 20 L HA 0.111 4.451 4.340 0.001 0.000 0.273 20 L C -0.726 176.211 176.870 0.112 0.000 1.138 20 L CA -0.242 54.624 54.840 0.043 0.000 0.832 20 L CB 1.137 43.207 42.059 0.018 0.000 1.124 20 L HN 0.244 8.504 8.230 0.050 0.000 0.454 21 V N 3.687 123.614 119.914 0.021 0.000 2.370 21 V HA 0.277 4.626 4.120 0.156 -0.135 0.283 21 V C -0.618 175.422 176.094 -0.090 0.000 1.023 21 V CA -0.702 61.627 62.300 0.048 0.000 0.857 21 V CB 0.857 32.697 31.823 0.028 0.000 0.985 21 V HN -0.244 7.921 8.190 -0.042 0.000 0.443 22 H N 6.608 125.704 119.070 0.043 0.000 2.529 22 H HA 0.343 4.913 4.556 0.024 0.000 0.348 22 H C -0.279 175.068 175.328 0.031 0.000 1.152 22 H CA -1.637 54.430 56.048 0.031 0.000 1.202 22 H CB 3.461 33.242 29.762 0.031 0.000 1.562 22 H HN 0.980 9.301 8.280 0.253 0.110 0.515 23 N N -1.679 117.105 118.700 0.139 0.000 2.726 23 N HA -0.451 4.339 4.740 0.083 0.000 0.253 23 N C -1.272 174.280 175.510 0.070 0.000 1.059 23 N CA -0.164 52.942 53.050 0.094 0.000 0.701 23 N CB -0.454 38.089 38.487 0.094 0.000 0.899 23 N HN 0.464 8.924 8.380 0.132 0.000 0.548 24 L N 0.155 121.409 121.223 0.052 0.000 2.367 24 L HA 0.263 4.634 4.340 0.052 0.000 0.275 24 L C -1.476 175.440 176.870 0.076 0.000 1.129 24 L CA -1.523 53.350 54.840 0.054 0.000 0.839 24 L CB 0.390 42.469 42.059 0.034 0.000 1.133 24 L HN -0.185 8.070 8.230 0.042 0.000 0.453 25 P HA 0.100 4.568 4.420 0.079 0.000 0.293 25 P C -1.479 175.890 177.300 0.115 0.000 1.298 25 P CA -0.895 62.262 63.100 0.094 0.000 0.757 25 P CB 1.291 33.045 31.700 0.090 0.000 1.262 26 Q N -1.497 118.375 119.800 0.120 0.000 2.286 26 Q HA 0.133 4.546 4.340 0.121 0.000 0.250 26 Q C -0.937 175.186 176.000 0.204 0.000 1.021 26 Q CA -1.282 54.604 55.803 0.138 0.000 0.930 26 Q CB 1.317 30.134 28.738 0.130 0.000 1.266 26 Q HN 0.041 8.376 8.270 0.108 0.000 0.491 27 H N -3.146 115.959 119.070 0.058 0.000 2.756 27 H HA -0.345 4.242 4.556 0.052 0.000 0.315 27 H C -1.236 174.136 175.328 0.074 0.000 1.210 27 H CA 0.496 56.577 56.048 0.055 0.000 1.150 27 H CB -0.591 29.193 29.762 0.037 0.000 1.463 27 H HN 0.275 8.615 8.280 0.101 0.000 0.427 28 L N -3.120 118.174 121.223 0.118 0.000 2.410 28 L HA -0.166 4.251 4.340 0.130 0.000 0.273 28 L C -0.061 176.837 176.870 0.047 0.000 1.144 28 L CA -0.288 54.602 54.840 0.083 0.000 0.863 28 L CB -1.766 40.324 42.059 0.051 0.000 1.140 28 L HN -0.223 8.053 8.230 0.078 0.000 0.463 29 F N 6.124 126.008 119.950 -0.110 0.000 2.553 29 F HA 0.061 4.514 4.527 -0.123 0.000 0.282 29 F C -1.129 174.540 175.800 -0.218 0.000 1.089 29 F CA 0.417 58.340 58.000 -0.128 0.000 1.411 29 F CB 3.596 42.557 39.000 -0.066 0.000 1.125 29 F HN 0.775 9.077 8.300 0.160 0.093 0.610 30 G N -4.142 104.522 108.800 -0.227 0.000 2.498 30 G HA2 0.144 3.937 3.960 -0.279 0.000 0.301 30 G HA3 0.144 3.874 3.960 -0.594 -0.126 0.301 30 G C -3.173 171.621 174.900 -0.177 0.000 1.577 30 G CA 0.561 45.444 45.100 -0.362 0.000 0.868 30 G HN -0.568 7.683 8.290 -0.065 0.000 0.599 31 Y N 0.279 120.641 120.300 0.104 0.000 2.334 31 Y HA 0.460 5.168 4.550 0.055 -0.125 0.328 31 Y C -0.939 175.019 175.900 0.097 0.000 1.130 31 Y CA -2.012 56.152 58.100 0.106 0.000 1.163 31 Y CB 2.755 41.319 38.460 0.174 0.000 1.207 31 Y HN 0.758 8.802 8.280 -0.239 0.093 0.471 32 S N 0.095 115.909 115.700 0.190 0.000 2.733 32 S HA 0.621 5.324 4.470 0.082 -0.183 0.294 32 S C -1.470 173.083 174.600 -0.079 0.000 1.149 32 S CA -0.672 57.564 58.200 0.061 0.000 1.034 32 S CB 1.769 65.033 63.200 0.107 0.000 1.015 32 S HN 0.464 8.874 8.310 0.166 0.000 0.486 33 W N 5.633 126.885 121.300 -0.080 0.000 2.390 33 W HA 0.299 5.212 4.660 0.178 -0.146 0.312 33 W C -0.832 175.573 176.519 -0.189 0.000 1.123 33 W CA -0.641 56.714 57.345 0.018 0.000 1.202 33 W CB 1.935 31.469 29.460 0.123 0.000 1.251 33 W HN 0.960 9.259 8.180 0.198 0.000 0.511 34 Y N 1.979 122.504 120.300 0.375 0.000 2.562 34 Y HA 0.212 4.957 4.550 0.196 -0.077 0.343 34 Y C -1.259 174.730 175.900 0.147 0.000 1.025 34 Y CA -1.219 57.006 58.100 0.208 0.000 1.082 34 Y CB 3.887 42.404 38.460 0.096 0.000 1.264 34 Y HN 1.132 9.759 8.280 0.579 0.000 0.478 35 K N 2.956 123.459 120.400 0.171 0.000 2.257 35 K HA 0.112 4.249 4.320 -0.304 0.000 0.270 35 K C -0.782 175.799 176.600 -0.032 0.000 1.098 35 K CA -0.938 55.297 56.287 -0.087 0.000 0.943 35 K CB -0.796 31.624 32.500 -0.132 0.000 1.316 35 K HN -0.082 8.298 8.250 0.216 0.000 0.447 36 G N 5.304 114.094 108.800 -0.016 0.000 2.368 36 G HA2 -0.138 3.823 3.960 0.001 0.000 0.269 36 G HA3 -0.138 3.813 3.960 -0.015 0.000 0.269 36 G C -1.895 173.046 174.900 0.069 0.000 1.291 36 G CA 0.501 45.607 45.100 0.011 0.000 0.903 36 G HN -0.647 7.632 8.290 -0.017 0.000 0.483 37 E N -0.771 119.434 120.200 0.008 0.000 2.583 37 E HA 0.224 4.636 4.350 0.102 0.000 0.213 37 E C -0.500 176.087 176.600 -0.020 0.000 0.989 37 E CA -0.703 55.702 56.400 0.009 0.000 0.991 37 E CB 1.449 31.088 29.700 -0.102 0.000 1.040 37 E HN 0.068 8.410 8.360 -0.031 0.000 0.481 38 R N -3.196 117.270 120.500 -0.057 0.000 2.795 38 R HA 0.399 4.821 4.340 -0.117 -0.153 0.268 38 R C -1.080 175.058 176.300 -0.270 0.000 1.041 38 R CA -1.421 54.599 56.100 -0.135 0.000 0.927 38 R CB 2.472 32.693 30.300 -0.133 0.000 1.235 38 R HN -0.714 7.471 8.270 -0.043 0.059 0.463 39 C N 0.048 119.081 119.300 -0.444 0.000 2.210 39 C HA 0.229 3.996 4.460 -1.155 0.000 0.377 39 C C -0.503 174.032 174.990 -0.757 0.000 1.037 39 C CA -1.472 57.019 59.018 -0.880 0.000 1.405 39 C CB -3.078 23.956 27.740 -1.177 0.000 1.802 39 C HN 0.297 8.420 8.230 -0.359 -0.109 0.495 40 D N 5.326 125.296 120.400 -0.717 0.000 2.430 40 D HA 0.101 4.595 4.640 -0.242 0.000 0.285 40 D C -0.339 175.833 176.300 -0.213 0.000 1.210 40 D CA -0.312 53.495 54.000 -0.322 0.000 1.080 40 D CB 2.158 42.897 40.800 -0.102 0.000 1.134 40 D HN -0.205 7.696 8.370 -0.781 0.000 0.562 41 G N -3.966 104.862 108.800 0.048 0.000 2.293 41 G HA2 0.102 4.129 3.960 0.112 0.000 0.180 41 G HA3 0.102 4.278 3.960 0.359 0.000 0.180 41 G C 0.768 175.769 174.900 0.168 0.000 1.517 41 G CA 0.761 45.969 45.100 0.179 0.000 0.645 41 G HN -0.024 8.287 8.290 0.034 0.000 1.119 42 N N 0.862 119.627 118.700 0.107 0.000 2.424 42 N HA 0.086 4.877 4.740 0.086 0.000 0.178 42 N C -0.074 175.496 175.510 0.101 0.000 1.060 42 N CA 1.298 54.400 53.050 0.087 0.000 0.901 42 N CB 0.833 39.351 38.487 0.052 0.000 0.979 42 N HN 0.226 8.975 8.380 0.075 -0.324 0.451 43 C N 1.358 120.740 119.300 0.137 0.000 2.513 43 C HA 0.336 4.858 4.460 0.104 0.000 0.281 43 C C -1.728 173.400 174.990 0.229 0.000 1.501 43 C CA -1.404 57.698 59.018 0.140 0.000 1.749 43 C CB -0.666 27.132 27.740 0.096 0.000 2.955 43 C HN -0.422 8.012 8.230 0.151 -0.113 0.532 44 Q N 0.736 120.674 119.800 0.229 0.000 2.293 44 Q HA 0.059 4.476 4.340 0.128 0.000 0.251 44 Q C -0.550 175.487 176.000 0.061 0.000 0.930 44 Q CA 0.324 56.191 55.803 0.107 0.000 0.893 44 Q CB 1.382 30.120 28.738 0.000 0.000 1.215 44 Q HN -0.295 8.021 8.270 0.191 0.068 0.425 45 I N 4.918 125.510 120.570 0.037 0.000 2.512 45 I HA -0.111 4.163 4.170 0.173 0.000 0.247 45 I C -0.503 175.717 176.117 0.171 0.000 1.094 45 I CA 2.290 63.683 61.300 0.155 0.000 1.427 45 I CB 1.700 39.839 38.000 0.232 0.000 1.149 45 I HN 0.788 8.849 8.210 -0.073 0.105 0.438 46 I N -4.215 116.417 120.570 0.104 0.000 2.828 46 I HA 0.291 4.569 4.170 -0.006 -0.112 0.295 46 I C -2.980 173.177 176.117 0.066 0.000 1.459 46 I CA -1.245 60.099 61.300 0.073 0.000 1.015 46 I CB 4.351 42.436 38.000 0.142 0.000 1.345 46 I HN -0.249 8.000 8.210 0.066 0.000 0.449 47 G N 4.252 113.076 108.800 0.040 0.000 2.530 47 G HA2 0.688 4.663 3.960 0.025 0.000 0.316 47 G HA3 0.688 4.881 3.960 0.108 -0.168 0.316 47 G C -3.531 171.448 174.900 0.133 0.000 1.298 47 G CA -1.536 43.608 45.100 0.073 0.000 0.948 47 G HN 0.563 8.849 8.290 -0.008 0.000 0.486 48 Y N 6.598 126.912 120.300 0.023 0.000 2.332 48 Y HA 0.438 5.082 4.550 -0.043 -0.119 0.326 48 Y C -2.361 173.453 175.900 -0.143 0.000 0.978 48 Y CA -1.825 56.267 58.100 -0.013 0.000 1.205 48 Y CB 3.118 41.644 38.460 0.110 0.000 1.131 48 Y HN 1.162 9.474 8.280 0.244 0.114 0.462 49 V N 8.797 128.332 119.914 -0.632 0.000 2.353 49 V HA 0.114 3.966 4.120 -0.643 -0.118 0.264 49 V C 0.058 175.604 176.094 -0.914 0.000 1.049 49 V CA -0.692 61.190 62.300 -0.696 0.000 0.896 49 V CB -1.210 30.283 31.823 -0.550 0.000 1.025 49 V HN 0.795 8.564 8.190 -0.513 0.113 0.475 50 I N 7.651 127.729 120.570 -0.820 0.000 2.163 50 I HA -0.428 3.334 4.170 -0.680 0.000 0.243 50 I C 2.159 178.063 176.117 -0.355 0.000 1.085 50 I CA 3.664 64.638 61.300 -0.544 0.000 1.347 50 I CB -0.442 37.405 38.000 -0.255 0.000 1.044 50 I HN 0.200 7.962 8.210 -0.748 0.000 0.408 51 G N -0.828 107.767 108.800 -0.341 0.000 2.547 51 G HA2 -0.315 3.493 3.960 -0.254 0.000 0.221 51 G HA3 -0.315 3.545 3.960 -0.167 0.000 0.221 51 G C 0.288 175.067 174.900 -0.202 0.000 1.140 51 G CA 2.601 47.559 45.100 -0.237 0.000 0.760 51 G HN 0.609 8.651 8.290 -0.413 0.000 0.583 52 T N -3.400 111.001 114.554 -0.255 0.000 3.084 52 T HA 0.081 4.350 4.350 -0.134 0.000 0.270 52 T C -1.101 173.482 174.700 -0.195 0.000 1.008 52 T CA -1.458 60.529 62.100 -0.187 0.000 0.900 52 T CB 0.894 69.659 68.868 -0.170 0.000 1.084 52 T HN -0.682 7.343 8.240 -0.345 0.009 0.538 53 Q N -2.309 117.311 119.800 -0.299 0.000 2.480 53 Q HA -0.438 3.585 4.340 -0.583 -0.033 0.265 53 Q C -0.988 174.861 176.000 -0.251 0.000 1.072 53 Q CA 1.450 57.080 55.803 -0.289 0.000 1.018 53 Q CB -2.684 26.040 28.738 -0.025 0.000 1.433 53 Q HN -0.486 7.363 8.270 -0.372 0.198 0.513 54 C N -0.098 119.007 119.300 -0.325 0.000 2.492 54 C HA -0.092 4.290 4.460 -0.130 0.000 0.362 54 C C -1.181 173.695 174.990 -0.191 0.000 1.207 54 C CA -0.160 58.731 59.018 -0.211 0.000 1.626 54 C CB -1.477 26.140 27.740 -0.206 0.000 2.239 54 C HN -0.362 7.592 8.230 -0.401 0.036 0.547 55 A N 8.885 131.674 122.820 -0.052 0.000 2.288 55 A HA 0.949 5.488 4.320 0.048 -0.190 0.320 55 A C -0.931 176.623 177.584 -0.049 0.000 1.217 55 A CA -1.412 50.646 52.037 0.036 0.000 0.840 55 A CB 2.150 21.259 19.000 0.182 0.000 1.179 55 A HN 0.269 8.401 8.150 -0.029 0.000 0.504 56 T N 4.746 119.260 114.554 -0.068 0.000 2.812 56 T HA 0.455 4.730 4.350 -0.125 0.000 0.282 56 T C -2.089 172.509 174.700 -0.171 0.000 0.990 56 T CA -2.342 59.693 62.100 -0.109 0.000 0.960 56 T CB 1.141 69.968 68.868 -0.069 0.000 0.948 56 T HN 0.622 8.736 8.240 -0.033 0.106 0.438 57 P HA 0.042 4.113 4.420 -0.582 0.000 0.275 57 P C -0.981 176.236 177.300 -0.138 0.000 1.228 57 P CA -0.706 62.127 63.100 -0.445 0.000 0.786 57 P CB 0.703 31.986 31.700 -0.694 0.000 0.927 58 G N 0.466 109.255 108.800 -0.019 0.000 2.613 58 G HA2 0.345 4.557 3.960 0.051 0.000 0.303 58 G HA3 0.345 4.320 3.960 0.025 0.000 0.303 58 G C -0.839 174.124 174.900 0.106 0.000 1.312 58 G CA -1.897 43.232 45.100 0.048 0.000 1.036 58 G HN 0.001 8.229 8.290 0.018 0.073 0.513 59 P HA -0.181 4.290 4.420 0.084 0.000 0.220 59 P C -0.892 176.470 177.300 0.103 0.000 1.148 59 P CA 1.244 64.398 63.100 0.091 0.000 0.803 59 P CB 0.473 32.218 31.700 0.075 0.000 0.782 60 A N -4.262 118.628 122.820 0.116 0.000 2.307 60 A HA 0.076 4.441 4.320 0.076 0.000 0.218 60 A C -0.687 176.977 177.584 0.134 0.000 1.228 60 A CA -0.781 51.318 52.037 0.103 0.000 0.857 60 A CB 0.128 19.181 19.000 0.088 0.000 0.897 60 A HN -0.138 8.053 8.150 0.119 0.030 0.495 61 Y N 0.255 120.575 120.300 0.034 0.000 2.537 61 Y HA -0.284 4.418 4.550 0.034 -0.132 0.339 61 Y C -0.087 175.826 175.900 0.021 0.000 1.066 61 Y CA 0.532 58.648 58.100 0.028 0.000 1.357 61 Y CB 0.167 38.639 38.460 0.020 0.000 1.175 61 Y HN -0.727 7.513 8.280 0.257 0.194 0.525 62 S N 9.025 124.484 115.700 -0.402 0.000 2.456 62 S HA 0.021 4.389 4.470 -0.171 0.000 0.224 62 S C 0.668 174.963 174.600 -0.509 0.000 1.035 62 S CA 0.611 58.618 58.200 -0.321 0.000 0.940 62 S CB 2.139 65.229 63.200 -0.184 0.000 0.799 62 S HN 0.858 9.516 8.310 -0.394 -0.585 0.508 63 G N 2.417 110.613 108.800 -1.007 0.000 2.175 63 G HA2 -0.226 3.502 3.960 -0.385 0.000 0.182 63 G HA3 -0.226 3.081 3.960 -1.087 0.000 0.182 63 G C -0.653 174.017 174.900 -0.383 0.000 1.003 63 G CA -0.123 44.532 45.100 -0.741 0.000 0.666 63 G HN 0.384 8.444 8.290 -1.311 -0.557 0.506 64 R N -1.953 118.327 120.500 -0.365 0.000 2.437 64 R HA 0.104 4.344 4.340 -0.166 0.000 0.257 64 R C -1.261 174.923 176.300 -0.194 0.000 0.927 64 R CA -0.247 55.727 56.100 -0.211 0.000 1.078 64 R CB 1.020 31.221 30.300 -0.165 0.000 1.161 64 R HN -0.723 7.268 8.270 -0.465 0.000 0.529 65 E N 0.195 120.266 120.200 -0.216 0.000 2.152 65 E HA 0.121 4.465 4.350 -0.188 -0.107 0.285 65 E C -0.804 175.739 176.600 -0.095 0.000 1.043 65 E CA 0.171 56.489 56.400 -0.135 0.000 0.839 65 E CB -0.324 29.359 29.700 -0.027 0.000 1.069 65 E HN -0.370 7.712 8.360 -0.359 0.063 0.399 66 I N 6.304 126.744 120.570 -0.217 0.000 2.354 66 I HA 0.161 4.180 4.170 -0.252 0.000 0.286 66 I C -1.592 174.191 176.117 -0.556 0.000 1.007 66 I CA -0.811 60.283 61.300 -0.343 0.000 1.167 66 I CB 2.042 39.822 38.000 -0.367 0.000 1.320 66 I HN 0.802 8.755 8.210 -0.243 0.112 0.458 67 I N 8.151 128.417 120.570 -0.507 0.000 2.428 67 I HA 0.320 4.413 4.170 -0.384 -0.153 0.296 67 I C -1.601 174.073 176.117 -0.738 0.000 0.985 67 I CA -1.860 59.146 61.300 -0.491 0.000 1.260 67 I CB 2.409 40.255 38.000 -0.257 0.000 1.389 67 I HN 0.277 8.259 8.210 -0.379 0.000 0.484 68 Y N 6.645 126.811 120.300 -0.223 0.000 2.587 68 Y HA 0.335 4.748 4.550 -0.229 0.000 0.337 68 Y C -1.442 174.374 175.900 -0.140 0.000 1.065 68 Y CA -2.052 55.931 58.100 -0.195 0.000 1.126 68 Y CB 0.660 39.054 38.460 -0.110 0.000 1.279 68 Y HN 0.191 8.401 8.280 -0.117 0.000 0.489 69 P HA -0.175 4.608 4.420 0.606 0.000 0.228 69 P C -0.555 176.924 177.300 0.299 0.000 1.151 69 P CA 1.844 65.154 63.100 0.350 0.000 0.770 69 P CB -0.054 31.811 31.700 0.274 0.000 0.786 70 N N -5.387 113.380 118.700 0.112 0.000 2.314 70 N HA -0.134 4.615 4.740 0.014 0.000 0.200 70 N C -0.054 175.340 175.510 -0.193 0.000 1.135 70 N CA -1.066 51.973 53.050 -0.018 0.000 0.835 70 N CB -1.396 37.070 38.487 -0.034 0.000 0.989 70 N HN -0.081 8.314 8.380 0.137 0.067 0.478 71 A N -3.588 119.015 122.820 -0.361 0.000 3.396 71 A HA -0.434 3.535 4.320 -0.585 0.000 0.267 71 A C -1.183 176.472 177.584 0.117 0.000 1.139 71 A CA 1.627 53.368 52.037 -0.493 0.000 1.115 71 A CB -1.939 16.552 19.000 -0.848 0.000 1.133 71 A HN 0.155 8.009 8.150 -0.169 0.194 0.920 72 S N -0.704 115.072 115.700 0.127 0.000 2.576 72 S HA 0.276 5.044 4.470 0.257 -0.144 0.276 72 S C -0.984 173.713 174.600 0.163 0.000 1.339 72 S CA 1.543 59.860 58.200 0.194 0.000 1.039 72 S CB 0.913 64.174 63.200 0.101 0.000 0.902 72 S HN -0.690 7.811 8.310 0.057 -0.157 0.516 73 L N 4.394 125.566 121.223 -0.086 0.000 2.349 73 L HA 0.649 4.995 4.340 -0.293 -0.181 0.278 73 L C -2.250 174.434 176.870 -0.310 0.000 0.996 73 L CA -0.977 53.634 54.840 -0.381 0.000 0.825 73 L CB 3.793 45.210 42.059 -1.071 0.000 1.243 73 L HN 0.127 8.302 8.230 -0.092 0.000 0.412 74 L N 8.583 129.683 121.223 -0.205 0.000 2.262 74 L HA 0.798 5.240 4.340 -0.199 -0.222 0.288 74 L C -1.897 174.833 176.870 -0.235 0.000 1.035 74 L CA -1.527 53.218 54.840 -0.157 0.000 0.820 74 L CB 2.351 44.440 42.059 0.050 0.000 1.204 74 L HN 1.082 9.052 8.230 -0.254 0.108 0.424 75 I N 7.821 128.216 120.570 -0.292 0.000 2.330 75 I HA 0.589 4.903 4.170 -0.220 -0.276 0.289 75 I C -0.764 175.228 176.117 -0.209 0.000 1.001 75 I CA -1.350 59.796 61.300 -0.257 0.000 1.193 75 I CB 0.659 38.482 38.000 -0.294 0.000 1.345 75 I HN 0.858 8.858 8.210 -0.350 0.000 0.461 76 Q N 7.781 127.486 119.800 -0.158 0.000 2.180 76 Q HA 0.219 4.478 4.340 -0.134 0.000 0.241 76 Q C -0.818 175.116 176.000 -0.111 0.000 0.970 76 Q CA -1.019 54.708 55.803 -0.127 0.000 0.919 76 Q CB 2.158 30.835 28.738 -0.101 0.000 1.222 76 Q HN 0.064 8.242 8.270 -0.154 0.000 0.482 77 N N -1.521 117.122 118.700 -0.095 0.000 2.714 77 N HA -0.355 4.339 4.740 -0.076 0.000 0.253 77 N C -0.490 174.977 175.510 -0.072 0.000 1.024 77 N CA 0.712 53.715 53.050 -0.079 0.000 0.726 77 N CB -0.657 37.787 38.487 -0.071 0.000 0.908 77 N HN 0.425 8.749 8.380 -0.094 0.000 0.542 78 I N -0.904 119.617 120.570 -0.081 0.000 2.618 78 I HA 0.049 4.379 4.170 -0.026 -0.175 0.284 78 I C 0.461 176.558 176.117 -0.033 0.000 1.146 78 I CA 0.545 61.815 61.300 -0.050 0.000 1.425 78 I CB -1.344 36.614 38.000 -0.070 0.000 1.383 78 I HN 0.252 8.295 8.210 -0.100 0.106 0.562 79 I N 1.839 122.410 120.570 0.001 0.000 3.217 79 I HA 0.440 4.595 4.170 -0.025 0.000 0.308 79 I C 0.453 176.577 176.117 0.010 0.000 1.091 79 I CA -2.292 59.005 61.300 -0.005 0.000 1.013 79 I CB 2.285 40.283 38.000 -0.003 0.000 1.250 79 I HN 0.850 9.574 8.210 0.029 -0.496 0.496 80 Q N -0.027 119.773 119.800 0.000 0.000 2.224 80 Q HA -0.289 4.053 4.340 0.003 0.000 0.203 80 Q C 1.755 177.759 176.000 0.007 0.000 0.970 80 Q CA 3.064 58.869 55.803 0.003 0.000 0.865 80 Q CB -0.477 28.262 28.738 0.001 0.000 0.922 80 Q HN 0.649 8.915 8.270 -0.006 0.000 0.445 81 N N -4.197 114.510 118.700 0.012 0.000 2.550 81 N HA -0.202 4.540 4.740 0.003 0.000 0.186 81 N C 0.109 175.636 175.510 0.028 0.000 1.110 81 N CA 1.227 54.285 53.050 0.013 0.000 0.912 81 N CB -0.460 38.035 38.487 0.013 0.000 0.968 81 N HN 0.120 8.483 8.380 0.012 0.025 0.448 82 D N -3.706 116.727 120.400 0.056 0.000 2.323 82 D HA -0.025 4.731 4.640 0.193 0.000 0.209 82 D C -0.136 176.099 176.300 -0.108 0.000 0.973 82 D CA 1.235 55.310 54.000 0.125 0.000 0.874 82 D CB 0.414 41.375 40.800 0.268 0.000 0.930 82 D HN -0.631 7.579 8.370 0.051 0.190 0.521 83 T N 2.384 116.860 114.554 -0.131 0.000 2.792 83 T HA -0.268 3.943 4.350 -0.459 -0.137 0.286 83 T C 0.204 174.759 174.700 -0.242 0.000 0.970 83 T CA 2.273 64.217 62.100 -0.261 0.000 1.187 83 T CB -0.468 68.335 68.868 -0.109 0.000 0.915 83 T HN -0.695 7.482 8.240 -0.040 0.039 0.529 84 G N 5.820 114.385 108.800 -0.392 0.000 2.398 84 G HA2 0.034 3.985 3.960 -0.015 0.000 0.251 84 G HA3 0.034 4.023 3.960 0.049 0.000 0.251 84 G C -3.296 171.541 174.900 -0.105 0.000 1.277 84 G CA 0.304 45.345 45.100 -0.099 0.000 0.927 84 G HN 0.003 7.849 8.290 -0.740 0.000 0.477 85 F N 0.062 119.997 119.950 -0.025 0.000 2.458 85 F HA 0.843 5.624 4.527 0.179 -0.146 0.330 85 F C -0.878 175.033 175.800 0.186 0.000 1.082 85 F CA -1.588 56.483 58.000 0.119 0.000 0.995 85 F CB 3.649 42.699 39.000 0.082 0.000 1.170 85 F HN -0.076 8.446 8.300 0.370 0.000 0.478 86 Y N -0.242 120.260 120.300 0.337 0.000 2.477 86 Y HA 0.327 5.103 4.550 0.377 0.000 0.347 86 Y C -0.932 175.272 175.900 0.506 0.000 0.981 86 Y CA -1.154 57.207 58.100 0.435 0.000 1.033 86 Y CB 4.179 42.927 38.460 0.480 0.000 1.245 86 Y HN 1.197 9.719 8.280 0.598 0.116 0.455 87 T N 3.850 118.737 114.554 0.557 0.000 2.841 87 T HA 0.619 5.292 4.350 0.279 -0.156 0.283 87 T C -2.182 172.593 174.700 0.123 0.000 1.000 87 T CA -0.330 61.959 62.100 0.314 0.000 0.977 87 T CB 2.256 71.239 68.868 0.191 0.000 0.979 87 T HN 0.604 9.167 8.240 0.538 0.000 0.446 88 L N 5.780 126.851 121.223 -0.253 0.000 2.329 88 L HA 0.698 4.780 4.340 -0.682 -0.151 0.279 88 L C -2.530 174.294 176.870 -0.078 0.000 1.014 88 L CA -1.402 53.073 54.840 -0.608 0.000 0.814 88 L CB 3.538 44.852 42.059 -1.242 0.000 1.257 88 L HN 1.075 9.118 8.230 -0.133 0.107 0.424 89 H N 7.455 126.499 119.070 -0.043 0.000 2.511 89 H HA 0.304 4.883 4.556 0.039 0.000 0.328 89 H C -1.781 173.604 175.328 0.095 0.000 1.044 89 H CA -2.198 53.904 56.048 0.089 0.000 1.212 89 H CB 3.361 33.292 29.762 0.282 0.000 1.428 89 H HN 1.030 9.260 8.280 0.100 0.110 0.483 90 V N 8.634 128.571 119.914 0.039 0.000 2.284 90 V HA 0.065 4.309 4.120 0.207 0.000 0.260 90 V C -1.162 174.915 176.094 -0.028 0.000 1.084 90 V CA -0.930 61.419 62.300 0.081 0.000 0.894 90 V CB -0.870 31.024 31.823 0.118 0.000 1.119 90 V HN 0.258 8.478 8.190 0.050 0.000 0.484 91 I N 9.073 129.632 120.570 -0.019 0.000 2.581 91 I HA -0.192 4.121 4.170 -0.141 -0.228 0.285 91 I C -0.766 175.407 176.117 0.094 0.000 1.129 91 I CA -0.948 60.345 61.300 -0.012 0.000 1.397 91 I CB -2.303 35.760 38.000 0.105 0.000 1.399 91 I HN 0.349 8.592 8.210 0.054 0.000 0.537 92 K N 7.747 128.173 120.400 0.042 0.000 2.328 92 K HA 0.634 5.257 4.320 0.173 -0.198 0.246 92 K C 0.559 177.160 176.600 0.002 0.000 0.955 92 K CA -1.649 54.691 56.287 0.087 0.000 0.817 92 K CB 3.848 36.390 32.500 0.069 0.000 1.208 92 K HN 0.899 9.562 8.250 -0.032 -0.432 0.432 93 S N 2.662 118.401 115.700 0.064 0.000 2.942 93 S HA -0.032 4.279 4.470 -0.266 0.000 0.244 93 S C -0.392 174.140 174.600 -0.112 0.000 1.011 93 S CA 1.687 59.852 58.200 -0.059 0.000 1.102 93 S CB -0.820 62.460 63.200 0.133 0.000 0.812 93 S HN 0.250 8.694 8.310 0.224 0.000 0.486 94 D N 0.262 120.586 120.400 -0.126 0.000 2.602 94 D HA 0.161 4.697 4.640 -0.173 0.000 0.265 94 D C -0.263 175.975 176.300 -0.104 0.000 1.454 94 D CA -0.136 53.770 54.000 -0.156 0.000 0.795 94 D CB 0.892 41.568 40.800 -0.207 0.000 1.140 94 D HN -0.490 7.685 8.370 -0.088 0.142 0.486 95 L N -4.068 117.097 121.223 -0.097 0.000 4.081 95 L HA -0.477 3.814 4.340 -0.081 0.000 0.374 95 L C -1.149 175.689 176.870 -0.053 0.000 0.713 95 L CA 2.306 57.101 54.840 -0.074 0.000 2.809 95 L CB -0.962 41.061 42.059 -0.060 0.000 0.820 95 L HN -0.499 7.660 8.230 -0.117 0.000 0.697 96 V N 1.263 121.150 119.914 -0.045 0.000 2.382 96 V HA -0.125 3.988 4.120 -0.012 0.000 0.250 96 V C -0.318 175.759 176.094 -0.029 0.000 1.069 96 V CA 1.013 63.299 62.300 -0.023 0.000 1.130 96 V CB -1.619 30.195 31.823 -0.014 0.000 1.165 96 V HN -0.326 7.704 8.190 -0.055 0.127 0.483 97 N N 6.568 125.234 118.700 -0.057 0.000 2.575 97 N HA 0.170 5.064 4.740 -0.118 -0.224 0.275 97 N C -0.840 174.631 175.510 -0.064 0.000 1.202 97 N CA -1.664 51.291 53.050 -0.159 0.000 0.945 97 N CB 0.017 38.227 38.487 -0.462 0.000 1.247 97 N HN -0.321 8.039 8.380 -0.033 0.000 0.510 98 E N -0.162 120.052 120.200 0.025 0.000 3.666 98 E HA -0.383 4.010 4.350 0.072 0.000 0.292 98 E C -0.737 175.933 176.600 0.116 0.000 0.764 98 E CA 1.482 57.923 56.400 0.068 0.000 1.027 98 E CB 0.084 29.817 29.700 0.055 0.000 0.873 98 E HN -0.597 7.671 8.360 0.014 0.101 0.551 99 E N 4.581 124.867 120.200 0.143 0.000 2.204 99 E HA 0.594 5.251 4.350 0.183 -0.198 0.276 99 E C -1.403 175.242 176.600 0.075 0.000 0.974 99 E CA -1.284 55.203 56.400 0.145 0.000 0.815 99 E CB 2.392 32.163 29.700 0.118 0.000 1.119 99 E HN 0.045 8.475 8.360 0.116 0.000 0.393 100 A N 5.157 128.008 122.820 0.052 0.000 2.515 100 A HA 0.458 4.827 4.320 0.081 0.000 0.298 100 A C -2.560 175.084 177.584 0.100 0.000 1.059 100 A CA -0.551 51.526 52.037 0.067 0.000 0.698 100 A CB 3.284 22.319 19.000 0.058 0.000 1.289 100 A HN 0.822 8.990 8.150 0.030 0.000 0.404 101 T N 2.114 116.769 114.554 0.167 0.000 2.861 101 T HA 0.822 5.511 4.350 0.290 -0.165 0.287 101 T C -0.223 174.667 174.700 0.317 0.000 1.003 101 T CA -1.119 61.142 62.100 0.269 0.000 0.977 101 T CB 2.672 71.711 68.868 0.285 0.000 0.996 101 T HN 0.198 8.532 8.240 0.156 0.000 0.448 102 G N 1.387 110.416 108.800 0.381 0.000 2.714 102 G HA2 0.889 5.050 3.960 0.336 0.000 0.292 102 G HA3 0.889 4.987 3.960 0.230 0.000 0.292 102 G C -3.029 171.964 174.900 0.157 0.000 1.308 102 G CA -1.267 44.010 45.100 0.294 0.000 0.964 102 G HN 0.946 9.410 8.290 0.469 0.107 0.484 103 Q N -2.621 117.176 119.800 -0.005 0.000 2.482 103 Q HA 0.956 5.279 4.340 -0.210 -0.109 0.286 103 Q C -1.803 174.164 176.000 -0.056 0.000 1.007 103 Q CA -1.258 54.357 55.803 -0.313 0.000 0.801 103 Q CB 4.296 32.229 28.738 -1.341 0.000 1.455 103 Q HN -0.002 8.338 8.270 0.118 0.000 0.398 104 F N -4.232 115.496 119.950 -0.369 0.000 2.686 104 F HA 0.503 4.287 4.527 -1.239 0.000 0.311 104 F C -2.746 172.719 175.800 -0.559 0.000 1.128 104 F CA -0.849 56.764 58.000 -0.644 0.000 0.946 104 F CB 2.979 41.737 39.000 -0.404 0.000 1.336 104 F HN 0.665 8.517 8.300 -0.748 0.000 0.457 105 R N -2.065 118.147 120.500 -0.478 0.000 2.740 105 R HA 0.389 4.579 4.340 -0.249 0.000 0.282 105 R C -2.226 174.071 176.300 -0.006 0.000 0.969 105 R CA -1.273 54.678 56.100 -0.249 0.000 0.918 105 R CB 4.022 34.176 30.300 -0.244 0.000 1.175 105 R HN 0.522 8.402 8.270 -0.650 0.000 0.464 106 V N 1.783 121.717 119.914 0.033 0.000 2.555 106 V HA 0.966 5.383 4.120 0.064 -0.260 0.302 106 V C -0.130 176.029 176.094 0.108 0.000 1.038 106 V CA -2.634 59.703 62.300 0.061 0.000 0.887 106 V CB 2.204 34.046 31.823 0.031 0.000 0.991 106 V HN -0.132 8.051 8.190 -0.011 0.000 0.434 107 Y N 3.091 123.389 120.300 -0.004 0.000 2.512 107 Y HA 0.595 5.144 4.550 -0.001 0.000 0.348 107 Y C -3.187 172.713 175.900 -0.000 0.000 0.990 107 Y CA -3.765 54.334 58.100 -0.001 0.000 1.033 107 Y CB 1.543 40.005 38.460 0.003 0.000 1.259 107 Y HN 0.999 9.160 8.280 -0.198 0.000 0.461 108 P HA 0.180 4.593 4.420 -0.098 -0.052 0.278 108 P C -1.444 175.883 177.300 0.044 0.000 1.238 108 P CA -0.573 62.519 63.100 -0.013 0.000 0.794 108 P CB 1.663 33.381 31.700 0.031 0.000 0.955 109 E N 0.919 121.105 120.200 -0.023 0.000 2.199 109 E HA 0.102 4.522 4.350 0.117 0.000 0.269 109 E C -0.948 175.667 176.600 0.024 0.000 0.899 109 E CA -0.742 55.676 56.400 0.030 0.000 0.772 109 E CB 1.514 31.202 29.700 -0.020 0.000 1.155 109 E HN 0.064 8.386 8.360 -0.064 0.000 0.408 110 L N 0.000 121.248 121.223 0.042 0.000 2.949 110 L HA 0.000 4.358 4.340 0.030 0.000 0.249 110 L CA 0.000 54.856 54.840 0.026 0.000 0.813 110 L CB 0.000 42.067 42.059 0.013 0.000 0.961 110 L HN 0.000 8.269 8.230 0.065 0.000 0.502