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 1zxf_1_A DATA FIRST_RESID 1 DATA SEQUENCE NYDPFVRHSV TVKADRKTAF KTFLEGFPEW WPNNFRTTKV GAPLGVDKKG DATA SEQUENCE GRWYEIDEQG EEHTFGLIRK VDEPDTLVIG WRLNGFGRID PDNSSEFTVT DATA SEQUENCE FVADGQKKTR VDVEHTHFDR MGTKHAKRVR NGMDKGWPTI LQSFQDKIDE DATA SEQUENCE EGAKK 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 N HA 0.000 4.390 4.740 -0.583 0.000 0.220 1 N C 0.000 175.123 175.510 -0.645 0.000 1.280 1 N CA 0.000 52.769 53.050 -0.469 0.000 0.885 1 N CB 0.000 38.366 38.487 -0.202 0.000 1.341 2 Y N -6.363 113.822 120.300 -0.192 0.000 2.902 2 Y HA -0.524 3.917 4.550 -0.182 0.000 0.486 2 Y C -0.891 174.921 175.900 -0.148 0.000 1.163 2 Y CA 2.648 60.648 58.100 -0.168 0.000 2.765 2 Y CB -2.275 36.089 38.460 -0.160 0.000 0.870 2 Y HN 0.447 8.564 8.280 -0.193 0.046 0.536 3 D N 1.012 121.193 120.400 -0.364 0.000 2.084 3 D HA -0.070 4.575 4.640 0.009 0.000 0.196 3 D C -0.421 175.810 176.300 -0.116 0.000 0.985 3 D CA 3.071 56.964 54.000 -0.179 0.000 0.826 3 D CB -0.488 40.134 40.800 -0.296 0.000 0.978 3 D HN 0.083 7.763 8.370 -0.964 0.111 0.456 4 P HA 0.080 4.508 4.420 0.013 0.000 0.212 4 P C -1.362 176.003 177.300 0.107 0.000 1.163 4 P CA 1.281 64.368 63.100 -0.022 0.000 0.892 4 P CB 0.738 32.419 31.700 -0.030 0.000 0.766 5 F N -7.221 112.680 119.950 -0.082 0.000 2.654 5 F HA 0.355 4.838 4.527 -0.073 0.000 0.308 5 F C -2.450 173.325 175.800 -0.041 0.000 1.108 5 F CA -2.318 55.647 58.000 -0.059 0.000 0.957 5 F CB 3.030 42.009 39.000 -0.035 0.000 1.309 5 F HN -0.820 7.207 8.300 -0.455 0.000 0.446 6 V N 1.641 121.601 119.914 0.076 0.000 2.398 6 V HA 0.349 4.403 4.120 -0.110 0.000 0.286 6 V C -2.320 173.909 176.094 0.224 0.000 1.026 6 V CA -2.187 60.144 62.300 0.051 0.000 0.868 6 V CB 2.998 34.879 31.823 0.096 0.000 0.982 6 V HN 0.310 8.591 8.190 0.151 0.000 0.443 7 R N 8.641 129.247 120.500 0.177 0.000 2.628 7 R HA 0.884 5.706 4.340 0.277 -0.316 0.288 7 R C -1.516 174.926 176.300 0.238 0.000 0.980 7 R CA -2.195 54.056 56.100 0.251 0.000 0.891 7 R CB 2.830 33.327 30.300 0.328 0.000 1.188 7 R HN 0.330 8.628 8.270 0.047 0.000 0.450 8 H N 5.404 124.563 119.070 0.149 0.000 2.459 8 H HA 0.333 4.965 4.556 0.127 0.000 0.332 8 H C -1.734 173.634 175.328 0.066 0.000 1.094 8 H CA -1.821 54.306 56.048 0.132 0.000 1.224 8 H CB 2.131 32.031 29.762 0.230 0.000 1.449 8 H HN 0.028 8.456 8.280 0.247 0.000 0.484 9 S N 7.393 123.217 115.700 0.207 0.000 2.733 9 S HA 0.977 5.656 4.470 -0.130 -0.286 0.294 9 S C -1.347 173.360 174.600 0.179 0.000 1.149 9 S CA -1.834 56.404 58.200 0.063 0.000 1.034 9 S CB 1.978 65.215 63.200 0.062 0.000 1.015 9 S HN 0.303 8.796 8.310 0.304 0.000 0.486 10 V N -1.050 118.960 119.914 0.159 0.000 3.001 10 V HA 0.477 4.709 4.120 0.186 0.000 0.314 10 V C -2.256 173.956 176.094 0.196 0.000 1.099 10 V CA -2.682 59.754 62.300 0.227 0.000 0.989 10 V CB 3.381 35.419 31.823 0.358 0.000 1.040 10 V HN -0.029 8.169 8.190 0.014 0.000 0.434 11 T N 6.012 120.669 114.554 0.171 0.000 2.756 11 T HA 0.298 4.888 4.350 0.132 -0.161 0.290 11 T C -0.733 174.040 174.700 0.122 0.000 0.985 11 T CA -0.128 62.049 62.100 0.130 0.000 0.955 11 T CB 0.842 69.760 68.868 0.083 0.000 0.930 11 T HN -0.005 8.645 8.240 0.164 -0.311 0.451 12 V N 7.716 127.699 119.914 0.114 0.000 2.509 12 V HA 0.049 4.173 4.120 0.007 0.000 0.284 12 V C 0.572 176.663 176.094 -0.004 0.000 1.047 12 V CA -1.183 61.141 62.300 0.039 0.000 0.952 12 V CB 1.697 33.542 31.823 0.037 0.000 0.988 12 V HN 1.083 9.224 8.190 0.132 0.128 0.469 13 K N 4.778 125.150 120.400 -0.046 0.000 2.387 13 K HA 0.032 4.342 4.320 -0.017 0.000 0.198 13 K C -0.749 175.824 176.600 -0.046 0.000 1.022 13 K CA -0.189 56.075 56.287 -0.038 0.000 1.128 13 K CB -0.742 31.732 32.500 -0.044 0.000 0.853 13 K HN 0.557 8.755 8.250 -0.086 0.000 0.523 14 A N -2.677 120.107 122.820 -0.060 0.000 3.214 14 A HA 0.160 4.528 4.320 -0.039 -0.071 0.203 14 A C -1.710 175.839 177.584 -0.057 0.000 0.960 14 A CA -0.991 51.011 52.037 -0.057 0.000 1.113 14 A CB 0.390 19.347 19.000 -0.072 0.000 1.280 14 A HN -0.142 7.892 8.150 -0.068 0.075 0.573 15 D N -1.284 119.091 120.400 -0.043 0.000 10.757 15 D HA -0.405 4.222 4.640 -0.021 0.000 0.352 15 D C -0.188 176.069 176.300 -0.072 0.000 3.129 15 D CA 0.810 54.786 54.000 -0.039 0.000 2.630 15 D CB 0.556 41.338 40.800 -0.031 0.000 1.214 15 D HN -0.496 7.831 8.370 -0.032 0.024 0.943 16 R N 1.414 121.872 120.500 -0.070 0.000 2.152 16 R HA -0.372 3.831 4.340 -0.229 0.000 0.232 16 R C 1.561 177.762 176.300 -0.164 0.000 1.117 16 R CA 3.054 59.065 56.100 -0.147 0.000 0.981 16 R CB -0.033 30.229 30.300 -0.064 0.000 0.870 16 R HN 0.364 8.611 8.270 -0.038 0.000 0.451 17 K N -1.427 118.927 120.400 -0.077 0.000 2.032 17 K HA -0.311 4.011 4.320 0.002 0.000 0.209 17 K C 1.920 178.522 176.600 0.004 0.000 1.048 17 K CA 3.777 60.054 56.287 -0.018 0.000 0.927 17 K CB -0.264 32.230 32.500 -0.010 0.000 0.712 17 K HN 0.178 8.735 8.250 -0.062 -0.344 0.441 18 T N -1.530 112.984 114.554 -0.066 0.000 2.942 18 T HA -0.198 4.118 4.350 -0.057 0.000 0.265 18 T C 1.699 176.287 174.700 -0.187 0.000 1.062 18 T CA 3.419 65.452 62.100 -0.111 0.000 1.139 18 T CB -0.597 68.178 68.868 -0.155 0.000 0.883 18 T HN -0.587 7.605 8.240 -0.080 0.000 0.468 19 A N 2.157 124.841 122.820 -0.227 0.000 1.877 19 A HA -0.269 3.933 4.320 -0.196 0.000 0.216 19 A C 1.685 179.187 177.584 -0.135 0.000 1.186 19 A CA 2.974 54.862 52.037 -0.248 0.000 0.620 19 A CB -1.040 17.667 19.000 -0.489 0.000 0.822 19 A HN -0.408 7.614 8.150 -0.213 0.000 0.443 20 F N -0.450 119.247 119.950 -0.421 0.000 2.146 20 F HA -0.408 4.213 4.527 0.157 0.000 0.298 20 F C 1.365 177.277 175.800 0.186 0.000 1.096 20 F CA 3.311 61.284 58.000 -0.044 0.000 1.275 20 F CB 0.384 39.353 39.000 -0.052 0.000 1.008 20 F HN 0.044 8.200 8.300 -0.240 0.000 0.480 21 K N -0.082 120.408 120.400 0.150 0.000 2.009 21 K HA -0.379 3.986 4.320 0.075 0.000 0.210 21 K C 2.158 178.859 176.600 0.168 0.000 1.049 21 K CA 3.031 59.385 56.287 0.111 0.000 0.929 21 K CB -0.688 31.889 32.500 0.130 0.000 0.714 21 K HN -0.039 8.332 8.250 0.201 0.000 0.440 22 T N 0.938 115.544 114.554 0.086 0.000 2.995 22 T HA -0.201 4.401 4.350 0.421 0.000 0.269 22 T C 1.909 176.927 174.700 0.530 0.000 1.091 22 T CA 4.527 66.637 62.100 0.016 0.000 1.128 22 T CB -0.277 68.020 68.868 -0.951 0.000 0.891 22 T HN 0.125 8.229 8.240 -0.044 0.110 0.492 23 F N 2.054 122.283 119.950 0.465 0.000 2.317 23 F HA -0.162 4.692 4.527 0.545 0.000 0.293 23 F C -0.052 175.828 175.800 0.133 0.000 1.085 23 F CA 3.119 61.409 58.000 0.483 0.000 1.390 23 F CB 0.905 40.290 39.000 0.641 0.000 1.077 23 F HN -0.440 8.044 8.300 0.549 0.146 0.517 24 L N -4.078 117.135 121.223 -0.017 0.000 2.586 24 L HA 0.160 4.207 4.340 -0.489 0.000 0.204 24 L C 0.515 177.225 176.870 -0.266 0.000 1.053 24 L CA 1.314 55.967 54.840 -0.312 0.000 0.856 24 L CB 1.762 43.551 42.059 -0.450 0.000 1.192 24 L HN 0.084 8.309 8.230 -0.009 0.000 0.484 25 E N -3.179 116.894 120.200 -0.211 0.000 2.216 25 E HA -0.166 4.123 4.350 -0.102 0.000 0.192 25 E C 0.883 177.456 176.600 -0.045 0.000 0.988 25 E CA 1.454 57.800 56.400 -0.089 0.000 0.834 25 E CB 0.800 30.500 29.700 -0.001 0.000 0.772 25 E HN -0.566 7.636 8.360 -0.262 0.000 0.479 26 G N -0.813 108.022 108.800 0.059 0.000 2.866 26 G HA2 0.320 4.193 3.960 -0.258 0.000 0.318 26 G HA3 0.320 4.313 3.960 -0.005 -0.036 0.318 26 G C -2.594 172.299 174.900 -0.012 0.000 1.336 26 G CA -0.642 44.413 45.100 -0.075 0.000 1.067 26 G HN 0.263 8.619 8.290 0.153 0.025 0.515 27 F N 5.597 125.334 119.950 -0.355 0.000 2.298 27 F HA 0.373 4.776 4.527 -0.206 0.000 0.282 27 F C -1.500 174.075 175.800 -0.375 0.000 1.045 27 F CA 0.900 58.702 58.000 -0.331 0.000 1.280 27 F CB 0.539 39.297 39.000 -0.404 0.000 1.114 27 F HN 0.059 8.286 8.300 -0.121 0.000 0.546 28 P HA 0.357 4.669 4.420 -0.471 -0.174 0.250 28 P C -1.468 175.547 177.300 -0.475 0.000 1.808 28 P CA -0.809 62.029 63.100 -0.435 0.000 1.117 28 P CB -1.262 30.282 31.700 -0.261 0.000 1.602 29 E N -2.683 117.021 120.200 -0.826 0.000 2.641 29 E HA 0.111 4.205 4.350 -0.427 0.000 0.224 29 E C -0.631 175.393 176.600 -0.959 0.000 0.951 29 E CA -0.774 55.130 56.400 -0.826 0.000 1.102 29 E CB 0.326 29.431 29.700 -0.992 0.000 1.091 29 E HN -0.392 7.190 8.360 -1.181 0.068 0.507 30 W N -1.499 119.492 121.300 -0.515 0.000 2.048 30 W HA -0.098 3.667 4.660 -1.491 0.000 0.572 30 W C -0.607 175.344 176.519 -0.946 0.000 1.941 30 W CA -1.607 55.165 57.345 -0.956 0.000 2.181 30 W CB 0.960 30.082 29.460 -0.563 0.000 2.444 30 W HN -0.820 6.782 8.180 -0.963 0.000 0.765 31 W N -3.595 117.756 121.300 0.086 0.000 3.005 31 W HA 0.196 4.576 4.660 -0.466 0.000 0.374 31 W C -1.666 174.811 176.519 -0.070 0.000 1.076 31 W CA -1.666 55.579 57.345 -0.166 0.000 1.794 31 W CB -0.292 29.078 29.460 -0.149 0.000 1.113 31 W HN 0.040 8.110 8.180 -0.184 0.000 0.584 32 P HA 0.111 4.601 4.420 0.117 0.000 0.341 32 P C 0.119 177.483 177.300 0.107 0.000 1.368 32 P CA -0.946 62.221 63.100 0.111 0.000 0.835 32 P CB 0.934 32.681 31.700 0.078 0.000 2.010 33 N N -2.464 116.287 118.700 0.085 0.000 2.381 33 N HA -0.273 4.538 4.740 0.118 0.000 0.182 33 N C 0.763 176.307 175.510 0.057 0.000 1.025 33 N CA 1.780 54.888 53.050 0.097 0.000 0.888 33 N CB -0.214 38.347 38.487 0.122 0.000 0.965 33 N HN 0.477 8.900 8.380 0.072 0.000 0.438 34 N N -2.510 116.175 118.700 -0.024 0.000 2.485 34 N HA -0.133 4.580 4.740 -0.201 -0.094 0.199 34 N C -0.501 174.979 175.510 -0.051 0.000 1.236 34 N CA 0.915 53.860 53.050 -0.175 0.000 0.852 34 N CB -1.407 36.811 38.487 -0.449 0.000 1.018 34 N HN 0.323 8.626 8.380 -0.016 0.067 0.457 35 F N -0.589 119.286 119.950 -0.126 0.000 2.678 35 F HA 0.092 4.521 4.527 -0.163 0.000 0.305 35 F C -1.073 174.679 175.800 -0.079 0.000 1.090 35 F CA -0.263 57.676 58.000 -0.102 0.000 1.272 35 F CB 1.517 40.508 39.000 -0.015 0.000 1.060 35 F HN -0.913 7.359 8.300 0.178 0.135 0.576 36 R N 0.041 120.516 120.500 -0.041 0.000 2.404 36 R HA 0.267 4.534 4.340 -0.121 0.000 0.291 36 R C -0.895 175.300 176.300 -0.174 0.000 1.025 36 R CA -2.092 53.951 56.100 -0.095 0.000 0.991 36 R CB 1.124 31.415 30.300 -0.017 0.000 1.053 36 R HN -0.786 7.436 8.270 0.009 0.054 0.479 37 T N 2.652 117.091 114.554 -0.192 0.000 2.884 37 T HA 0.046 4.428 4.350 -0.238 -0.175 0.298 37 T C 0.465 175.016 174.700 -0.249 0.000 0.998 37 T CA 0.967 62.938 62.100 -0.215 0.000 1.124 37 T CB 0.304 69.062 68.868 -0.183 0.000 0.931 37 T HN 0.035 8.177 8.240 -0.164 0.000 0.531 38 T N -3.404 110.979 114.554 -0.285 0.000 7.714 38 T HA -0.568 3.548 4.350 -0.390 0.000 0.312 38 T C -0.256 174.116 174.700 -0.547 0.000 1.937 38 T CA 1.888 63.773 62.100 -0.357 0.000 2.886 38 T CB -1.143 67.582 68.868 -0.239 0.000 2.426 38 T HN 0.446 8.526 8.240 -0.267 0.000 1.226 39 K N 2.110 122.235 120.400 -0.459 0.000 2.107 39 K HA 0.014 3.803 4.320 -0.885 0.000 0.211 39 K C -0.931 175.660 176.600 -0.016 0.000 1.024 39 K CA 2.751 58.809 56.287 -0.381 0.000 0.953 39 K CB 1.349 33.757 32.500 -0.153 0.000 0.831 39 K HN -0.608 7.324 8.250 -0.330 0.120 0.454 40 V N -11.299 108.606 119.914 -0.014 0.000 3.486 40 V HA 0.512 5.000 4.120 0.203 -0.246 0.335 40 V C -0.885 175.167 176.094 -0.071 0.000 1.506 40 V CA -1.307 61.052 62.300 0.098 0.000 1.206 40 V CB 0.961 32.892 31.823 0.179 0.000 1.049 40 V HN -0.704 7.444 8.190 -0.071 0.000 0.502 41 G N -0.773 107.937 108.800 -0.149 0.000 4.849 41 G HA2 0.143 3.975 3.960 -0.222 0.000 0.247 41 G HA3 0.143 4.048 3.960 -0.209 -0.070 0.247 41 G C -1.847 172.910 174.900 -0.239 0.000 1.128 41 G CA -0.335 44.640 45.100 -0.208 0.000 0.864 41 G HN -0.534 7.656 8.290 -0.167 0.000 0.567 42 A N 0.931 123.612 122.820 -0.231 0.000 2.242 42 A HA 0.361 4.538 4.320 -0.240 0.000 0.304 42 A C -1.599 175.849 177.584 -0.227 0.000 1.100 42 A CA -2.419 49.473 52.037 -0.241 0.000 0.860 42 A CB 0.221 19.062 19.000 -0.264 0.000 1.168 42 A HN -0.204 7.819 8.150 -0.212 0.000 0.503 43 P HA -0.071 4.228 4.420 -0.201 0.000 0.235 43 P C -1.766 175.407 177.300 -0.210 0.000 1.720 43 P CA 0.930 63.912 63.100 -0.197 0.000 1.003 43 P CB -1.953 29.648 31.700 -0.165 0.000 1.968 44 L N 0.217 121.303 121.223 -0.227 0.000 1.651 44 L HA 0.085 4.286 4.340 -0.232 0.000 0.082 44 L C -0.009 176.733 176.870 -0.213 0.000 1.660 44 L CA 0.652 55.335 54.840 -0.262 0.000 1.005 44 L CB 0.878 42.696 42.059 -0.402 0.000 1.874 44 L HN 0.146 8.170 8.230 -0.213 0.079 0.416 45 G N -0.463 108.215 108.800 -0.204 0.000 3.757 45 G HA2 -0.354 3.959 3.960 0.232 0.000 0.215 45 G HA3 -0.354 3.726 3.960 0.200 0.000 0.215 45 G C -1.666 172.977 174.900 -0.429 0.000 1.411 45 G CA 1.005 46.096 45.100 -0.014 0.000 0.896 45 G HN -0.318 7.787 8.290 -0.307 0.000 0.581 46 V N 1.831 121.528 119.914 -0.360 0.000 2.760 46 V HA 0.145 4.245 4.120 -0.272 -0.143 0.309 46 V C -2.298 173.722 176.094 -0.124 0.000 1.077 46 V CA -1.480 60.613 62.300 -0.345 0.000 0.910 46 V CB 3.659 35.136 31.823 -0.576 0.000 1.008 46 V HN -0.575 7.402 8.190 -0.250 0.063 0.424 47 D N 5.419 125.854 120.400 0.059 0.000 2.349 47 D HA 0.210 4.871 4.640 0.036 0.000 0.232 47 D C 0.248 176.609 176.300 0.103 0.000 1.071 47 D CA -1.262 52.806 54.000 0.114 0.000 0.832 47 D CB 1.653 42.642 40.800 0.316 0.000 1.086 47 D HN 0.792 9.143 8.370 0.156 0.113 0.504 48 K N 6.207 126.649 120.400 0.070 0.000 2.137 48 K HA -0.120 4.273 4.320 0.121 0.000 0.202 48 K C 0.429 177.088 176.600 0.099 0.000 1.052 48 K CA 1.938 58.282 56.287 0.096 0.000 0.961 48 K CB -0.069 32.484 32.500 0.088 0.000 0.741 48 K HN 0.375 8.651 8.250 0.044 0.000 0.452 49 K N -3.652 116.793 120.400 0.075 0.000 2.116 49 K HA -0.072 4.287 4.320 0.064 0.000 0.203 49 K C 1.292 177.925 176.600 0.055 0.000 1.052 49 K CA 0.805 57.128 56.287 0.061 0.000 0.952 49 K CB -0.142 32.384 32.500 0.043 0.000 0.729 49 K HN -0.609 7.682 8.250 0.068 0.000 0.446 50 G N -1.912 106.921 108.800 0.055 0.000 2.510 50 G HA2 0.104 4.073 3.960 0.015 0.000 0.212 50 G HA3 0.104 4.093 3.960 0.002 -0.027 0.212 50 G C -0.469 174.459 174.900 0.048 0.000 1.151 50 G CA -0.483 44.633 45.100 0.028 0.000 0.817 50 G HN 0.064 8.817 8.290 0.071 -0.421 0.534 51 G N 1.037 109.894 108.800 0.095 0.000 2.871 51 G HA2 -0.271 3.858 3.960 0.177 0.000 0.262 51 G HA3 -0.271 3.759 3.960 0.116 0.000 0.262 51 G C -2.014 172.980 174.900 0.158 0.000 1.126 51 G CA -0.342 44.840 45.100 0.137 0.000 1.130 51 G HN -0.407 8.079 8.290 0.108 -0.131 0.549 52 R N -4.183 116.453 120.500 0.227 0.000 2.629 52 R HA 0.754 5.466 4.340 0.295 -0.195 0.266 52 R C -2.135 174.454 176.300 0.482 0.000 1.051 52 R CA -2.036 54.243 56.100 0.298 0.000 0.895 52 R CB 3.255 33.611 30.300 0.093 0.000 1.246 52 R HN -0.492 7.916 8.270 0.231 0.000 0.459 53 W N 1.713 123.048 121.300 0.057 0.000 2.311 53 W HA 0.395 5.037 4.660 -0.222 -0.115 0.317 53 W C -0.674 175.912 176.519 0.112 0.000 1.065 53 W CA -1.941 55.332 57.345 -0.120 0.000 1.364 53 W CB -0.548 28.686 29.460 -0.375 0.000 1.233 53 W HN 0.444 8.814 8.180 0.433 0.070 0.409 54 Y N -2.621 117.694 120.300 0.025 0.000 2.656 54 Y HA 0.384 5.023 4.550 0.149 0.000 0.334 54 Y C -2.507 173.359 175.900 -0.057 0.000 1.179 54 Y CA -2.057 56.086 58.100 0.071 0.000 1.050 54 Y CB 2.794 41.345 38.460 0.152 0.000 1.308 54 Y HN -0.343 7.973 8.280 0.182 0.073 0.456 55 E N -2.048 117.981 120.200 -0.285 0.000 2.339 55 E HA 0.268 4.335 4.350 -0.472 0.000 0.262 55 E C -1.113 175.268 176.600 -0.365 0.000 0.934 55 E CA -2.314 53.821 56.400 -0.443 0.000 0.802 55 E CB 3.554 32.978 29.700 -0.461 0.000 1.275 55 E HN 0.213 8.486 8.360 -0.146 0.000 0.427 56 I N 1.597 121.985 120.570 -0.303 0.000 2.389 56 I HA -0.184 3.926 4.170 -0.101 0.000 0.295 56 I C -0.512 175.534 176.117 -0.119 0.000 1.117 56 I CA -0.921 60.279 61.300 -0.166 0.000 1.317 56 I CB -1.443 36.468 38.000 -0.148 0.000 1.431 56 I HN 0.201 8.222 8.210 -0.315 0.000 0.521 57 D N 6.902 127.296 120.400 -0.010 0.000 2.345 57 D HA -0.014 4.629 4.640 0.005 0.000 0.247 57 D C 1.075 177.400 176.300 0.043 0.000 1.108 57 D CA -0.398 53.644 54.000 0.071 0.000 0.894 57 D CB 2.053 43.022 40.800 0.281 0.000 1.203 57 D HN -0.402 8.000 8.370 0.054 0.000 0.430 58 E N 5.446 125.665 120.200 0.031 0.000 2.204 58 E HA -0.386 3.961 4.350 -0.006 0.000 0.195 58 E C 0.651 177.274 176.600 0.037 0.000 0.990 58 E CA 2.430 58.840 56.400 0.017 0.000 0.821 58 E CB -0.422 29.284 29.700 0.010 0.000 0.750 58 E HN 0.588 8.969 8.360 0.036 0.000 0.477 59 Q N 0.662 120.502 119.800 0.067 0.000 2.297 59 Q HA -0.128 4.241 4.340 0.049 0.000 0.204 59 Q C 0.329 176.360 176.000 0.051 0.000 0.962 59 Q CA 0.592 56.432 55.803 0.062 0.000 0.879 59 Q CB 0.843 29.629 28.738 0.081 0.000 0.947 59 Q HN 0.127 8.835 8.270 0.093 -0.381 0.462 60 G N -0.795 108.039 108.800 0.057 0.000 2.812 60 G HA2 -0.118 3.862 3.960 0.032 0.000 0.232 60 G HA3 -0.118 3.867 3.960 0.041 0.000 0.232 60 G C -1.008 173.930 174.900 0.063 0.000 2.283 60 G CA -0.303 44.825 45.100 0.046 0.000 0.929 60 G HN -0.651 7.538 8.290 0.068 0.143 0.471 61 E N -5.180 115.066 120.200 0.077 0.000 3.170 61 E HA -0.577 3.908 4.350 0.100 -0.076 0.284 61 E C -1.398 175.307 176.600 0.174 0.000 0.967 61 E CA 1.103 57.569 56.400 0.111 0.000 0.919 61 E CB -0.745 29.010 29.700 0.091 0.000 1.469 61 E HN -0.033 8.264 8.360 0.064 0.102 0.444 62 E N -1.109 119.189 120.200 0.164 0.000 2.261 62 E HA 0.126 4.564 4.350 0.147 0.000 0.239 62 E C -1.438 175.300 176.600 0.230 0.000 0.991 62 E CA -1.362 55.134 56.400 0.161 0.000 0.847 62 E CB -0.524 29.233 29.700 0.096 0.000 1.223 62 E HN -0.205 8.192 8.360 0.145 0.050 0.446 63 H N 3.587 122.770 119.070 0.188 0.000 2.529 63 H HA 0.188 4.862 4.556 0.197 0.000 0.348 63 H C -0.018 175.451 175.328 0.235 0.000 1.152 63 H CA -1.011 55.166 56.048 0.215 0.000 1.202 63 H CB 2.418 32.319 29.762 0.233 0.000 1.562 63 H HN -0.425 8.095 8.280 0.399 0.000 0.515 64 T N 4.249 118.807 114.554 0.007 0.000 2.946 64 T HA -0.248 4.182 4.350 0.052 -0.048 0.312 64 T C -1.496 173.318 174.700 0.191 0.000 1.066 64 T CA 1.365 63.479 62.100 0.024 0.000 1.138 64 T CB 0.456 69.234 68.868 -0.150 0.000 1.014 64 T HN 0.297 8.351 8.240 -0.309 0.000 0.544 65 F N 3.757 123.679 119.950 -0.047 0.000 2.551 65 F HA 0.905 5.768 4.527 0.107 -0.271 0.316 65 F C -1.019 174.693 175.800 -0.147 0.000 1.089 65 F CA -3.309 54.676 58.000 -0.025 0.000 0.915 65 F CB 2.978 41.915 39.000 -0.105 0.000 1.186 65 F HN 0.189 8.601 8.300 -0.400 -0.352 0.456 66 G N 0.510 109.282 108.800 -0.047 0.000 2.364 66 G HA2 0.048 3.767 3.960 -0.552 0.000 0.267 66 G HA3 0.048 3.638 3.960 -0.617 0.000 0.267 66 G C -0.932 173.808 174.900 -0.266 0.000 1.233 66 G CA -0.830 44.032 45.100 -0.396 0.000 0.885 66 G HN 0.717 9.038 8.290 0.212 0.097 0.490 67 L N 7.537 128.541 121.223 -0.366 0.000 2.375 67 L HA 0.102 4.473 4.340 0.052 0.000 0.276 67 L C -0.524 176.238 176.870 -0.180 0.000 1.162 67 L CA -0.403 54.333 54.840 -0.174 0.000 0.991 67 L CB -0.963 40.960 42.059 -0.228 0.000 1.315 67 L HN -0.015 7.925 8.230 -0.484 0.000 0.431 68 I N 3.999 124.531 120.570 -0.063 0.000 2.379 68 I HA -0.157 4.073 4.170 -0.101 -0.120 0.290 68 I C -0.162 175.961 176.117 0.011 0.000 1.063 68 I CA 1.185 62.476 61.300 -0.015 0.000 1.351 68 I CB -0.460 37.625 38.000 0.141 0.000 1.410 68 I HN -0.363 7.867 8.210 0.033 0.000 0.505 69 R N 6.550 127.040 120.500 -0.017 0.000 2.206 69 R HA 0.070 4.417 4.340 0.012 0.000 0.198 69 R C 0.148 176.469 176.300 0.034 0.000 0.986 69 R CA 0.262 56.364 56.100 0.003 0.000 1.029 69 R CB 1.184 31.471 30.300 -0.022 0.000 0.966 69 R HN 0.673 8.909 8.270 -0.057 0.000 0.487 70 K N -0.217 120.216 120.400 0.054 0.000 2.541 70 K HA 0.197 4.567 4.320 0.083 0.000 0.250 70 K C -2.179 174.516 176.600 0.157 0.000 0.950 70 K CA -0.888 55.452 56.287 0.089 0.000 0.805 70 K CB 2.195 34.738 32.500 0.072 0.000 1.166 70 K HN -0.488 7.786 8.250 0.040 0.000 0.430 71 V N 3.468 123.491 119.914 0.181 0.000 2.239 71 V HA 0.246 4.582 4.120 0.360 0.000 0.267 71 V C -1.440 174.775 176.094 0.201 0.000 1.056 71 V CA -1.333 61.131 62.300 0.273 0.000 0.830 71 V CB -0.030 31.977 31.823 0.306 0.000 1.090 71 V HN 0.413 8.689 8.190 0.143 0.000 0.459 72 D N 8.503 129.009 120.400 0.178 0.000 2.639 72 D HA 0.128 4.805 4.640 0.061 0.000 0.233 72 D C -0.497 175.798 176.300 -0.008 0.000 1.161 72 D CA -0.584 53.465 54.000 0.082 0.000 1.003 72 D CB -0.053 40.797 40.800 0.084 0.000 1.034 72 D HN 0.231 8.742 8.370 0.235 0.000 0.514 73 E N 0.637 120.761 120.200 -0.128 0.000 7.265 73 E HA -0.296 3.753 4.350 -0.502 0.000 0.164 73 E C -2.669 173.426 176.600 -0.841 0.000 1.481 73 E CA 0.948 57.096 56.400 -0.420 0.000 2.570 73 E CB -2.944 26.623 29.700 -0.222 0.000 1.722 73 E HN -0.478 7.805 8.360 -0.040 0.053 0.432 74 P HA -0.068 4.044 4.420 -0.513 0.000 0.252 74 P C -2.488 174.750 177.300 -0.104 0.000 1.635 74 P CA 1.131 63.916 63.100 -0.526 0.000 1.206 74 P CB -1.544 29.976 31.700 -0.300 0.000 1.911 75 D N -0.734 119.728 120.400 0.104 0.000 2.488 75 D HA 0.095 4.868 4.640 0.221 0.000 0.123 75 D C -1.704 174.789 176.300 0.321 0.000 1.487 75 D CA 0.708 54.828 54.000 0.200 0.000 1.423 75 D CB 2.713 43.557 40.800 0.074 0.000 2.171 75 D HN 0.142 8.571 8.370 0.153 0.033 0.257 76 T N -2.716 111.985 114.554 0.246 0.000 2.912 76 T HA 1.013 5.709 4.350 0.154 -0.254 0.299 76 T C -1.875 172.977 174.700 0.254 0.000 1.052 76 T CA -1.743 60.474 62.100 0.195 0.000 0.996 76 T CB 3.419 72.349 68.868 0.105 0.000 1.070 76 T HN -0.329 8.023 8.240 0.187 0.000 0.465 77 L N 3.238 124.600 121.223 0.232 0.000 2.404 77 L HA 0.608 5.321 4.340 0.287 -0.200 0.272 77 L C -1.288 175.665 176.870 0.138 0.000 0.980 77 L CA -0.267 54.746 54.840 0.287 0.000 0.836 77 L CB 3.130 45.501 42.059 0.519 0.000 1.238 77 L HN 0.566 8.876 8.230 0.133 0.000 0.408 78 V N 5.524 125.478 119.914 0.066 0.000 2.304 78 V HA 0.383 4.635 4.120 -0.082 -0.181 0.269 78 V C -1.657 174.336 176.094 -0.168 0.000 1.036 78 V CA -0.530 61.739 62.300 -0.051 0.000 0.840 78 V CB 0.410 32.225 31.823 -0.014 0.000 1.036 78 V HN 0.360 8.611 8.190 0.101 0.000 0.466 79 I N 7.401 127.702 120.570 -0.447 0.000 2.608 79 I HA 0.944 5.110 4.170 -0.378 -0.222 0.295 79 I C -1.816 173.809 176.117 -0.819 0.000 1.049 79 I CA -3.218 57.708 61.300 -0.623 0.000 1.063 79 I CB 4.704 42.246 38.000 -0.764 0.000 1.248 79 I HN 0.196 8.045 8.210 -0.601 0.000 0.424 80 G N 4.976 113.471 108.800 -0.508 0.000 2.476 80 G HA2 0.358 4.301 3.960 -0.244 0.000 0.286 80 G HA3 0.358 4.156 3.960 -0.269 0.000 0.286 80 G C -1.616 173.110 174.900 -0.290 0.000 1.177 80 G CA -1.524 43.374 45.100 -0.336 0.000 0.870 80 G HN 0.720 8.634 8.290 -0.409 0.131 0.528 81 W N 2.507 123.654 121.300 -0.255 0.000 2.161 81 W HA 0.034 4.616 4.660 -0.130 0.000 0.344 81 W C -1.353 175.008 176.519 -0.264 0.000 1.262 81 W CA -0.144 57.092 57.345 -0.181 0.000 1.270 81 W CB 2.439 31.848 29.460 -0.085 0.000 1.126 81 W HN -0.038 8.211 8.180 0.115 0.000 0.598 82 R N 1.290 120.866 120.500 -1.540 0.000 3.255 82 R HA -0.007 3.866 4.340 -0.779 0.000 0.151 82 R C -1.982 173.609 176.300 -1.183 0.000 1.600 82 R CA 0.213 55.642 56.100 -1.119 0.000 1.255 82 R CB 2.280 32.153 30.300 -0.712 0.000 1.317 82 R HN 0.151 6.854 8.270 -2.612 0.000 0.467 83 L N -4.404 116.070 121.223 -1.248 0.000 3.076 83 L HA 0.190 4.547 4.340 0.028 0.000 0.240 83 L C -2.059 174.799 176.870 -0.020 0.000 0.982 83 L CA 0.296 54.933 54.840 -0.339 0.000 1.030 83 L CB 1.054 43.059 42.059 -0.090 0.000 1.560 83 L HN -0.385 6.945 8.230 -1.500 0.000 0.432 84 N N 1.827 120.759 118.700 0.386 0.000 2.820 84 N HA 0.129 5.126 4.740 0.429 0.000 0.236 84 N C 0.602 176.334 175.510 0.370 0.000 1.023 84 N CA 0.989 54.316 53.050 0.460 0.000 1.062 84 N CB 1.665 40.544 38.487 0.653 0.000 1.582 84 N HN 0.367 9.038 8.380 0.486 0.000 0.485 85 G N -2.556 106.446 108.800 0.336 0.000 2.598 85 G HA2 -0.056 4.062 3.960 0.264 0.000 0.215 85 G HA3 -0.056 4.047 3.960 0.238 0.000 0.215 85 G C -0.650 174.456 174.900 0.344 0.000 1.131 85 G CA 0.420 45.690 45.100 0.283 0.000 0.785 85 G HN -0.072 8.426 8.290 0.348 0.000 0.539 86 F N -3.862 116.170 119.950 0.137 0.000 2.973 86 F HA -0.350 4.223 4.527 0.076 0.000 0.299 86 F C -1.153 174.692 175.800 0.075 0.000 0.737 86 F CA 0.001 58.061 58.000 0.100 0.000 1.151 86 F CB -1.205 37.866 39.000 0.117 0.000 1.440 86 F HN -0.206 8.245 8.300 0.357 0.064 0.367 87 G N -1.249 107.591 108.800 0.067 0.000 4.379 87 G HA2 0.013 3.912 3.960 -0.103 0.000 0.290 87 G HA3 0.013 4.001 3.960 0.046 0.000 0.290 87 G C -2.263 172.644 174.900 0.013 0.000 1.065 87 G CA -0.134 44.964 45.100 -0.004 0.000 0.833 87 G HN -0.060 8.240 8.290 0.152 0.081 0.512 88 R N -0.201 120.309 120.500 0.017 0.000 2.836 88 R HA 0.272 4.637 4.340 0.042 0.000 0.269 88 R C -1.962 174.356 176.300 0.030 0.000 1.010 88 R CA -1.486 54.647 56.100 0.055 0.000 0.930 88 R CB 3.080 33.462 30.300 0.136 0.000 1.218 88 R HN -0.761 7.444 8.270 -0.010 0.059 0.473 89 I N 2.097 122.700 120.570 0.055 0.000 2.354 89 I HA 0.120 4.292 4.170 0.002 0.000 0.292 89 I C -2.189 173.996 176.117 0.113 0.000 0.989 89 I CA -1.440 59.887 61.300 0.045 0.000 1.188 89 I CB 0.890 38.908 38.000 0.030 0.000 1.342 89 I HN 0.375 8.627 8.210 0.070 0.000 0.457 90 D N 7.963 128.401 120.400 0.063 0.000 2.756 90 D HA 0.429 5.135 4.640 0.109 0.000 0.226 90 D C -1.866 174.359 176.300 -0.124 0.000 1.186 90 D CA -1.999 52.029 54.000 0.048 0.000 0.845 90 D CB 2.774 43.700 40.800 0.210 0.000 1.610 90 D HN -0.056 8.314 8.370 0.001 0.000 0.465 91 P HA 0.001 4.325 4.420 -0.160 0.000 0.230 91 P C -0.981 176.151 177.300 -0.280 0.000 1.158 91 P CA 0.489 63.432 63.100 -0.262 0.000 0.769 91 P CB 0.550 32.031 31.700 -0.365 0.000 0.807 92 D N -5.216 114.978 120.400 -0.343 0.000 2.870 92 D HA -0.341 4.124 4.640 -0.515 -0.134 0.228 92 D C -1.277 174.745 176.300 -0.464 0.000 1.147 92 D CA 1.430 55.164 54.000 -0.444 0.000 0.757 92 D CB -1.279 39.282 40.800 -0.399 0.000 1.091 92 D HN 0.605 8.719 8.370 -0.333 0.057 0.429 93 N N -3.354 115.122 118.700 -0.374 0.000 3.341 93 N HA 0.013 4.559 4.740 -0.324 0.000 0.254 93 N C 0.073 175.424 175.510 -0.265 0.000 1.221 93 N CA 0.519 53.387 53.050 -0.303 0.000 1.272 93 N CB 1.874 40.225 38.487 -0.227 0.000 1.030 93 N HN 0.192 8.342 8.380 -0.371 0.007 0.979 94 S N -0.119 115.425 115.700 -0.260 0.000 2.118 94 S HA -0.056 4.251 4.470 -0.271 0.000 0.175 94 S C 1.043 175.580 174.600 -0.104 0.000 1.365 94 S CA 1.658 59.712 58.200 -0.243 0.000 1.837 94 S CB 0.665 63.712 63.200 -0.255 0.000 0.537 94 S HN -0.022 8.112 8.310 -0.293 0.000 0.374 95 S N -1.116 114.620 115.700 0.060 0.000 4.112 95 S HA -0.458 4.399 4.470 0.493 -0.091 0.265 95 S C -0.684 174.179 174.600 0.439 0.000 1.845 95 S CA 1.807 60.251 58.200 0.407 0.000 4.199 95 S CB -0.561 62.945 63.200 0.511 0.000 0.291 95 S HN 0.330 8.660 8.310 0.034 0.000 0.455 96 E N 1.838 122.187 120.200 0.248 0.000 7.423 96 E HA -0.437 3.922 4.350 -0.140 -0.093 0.390 96 E C -1.304 175.503 176.600 0.345 0.000 0.628 96 E CA 1.012 57.475 56.400 0.104 0.000 1.042 96 E CB -0.185 29.548 29.700 0.056 0.000 0.940 96 E HN -0.362 8.058 8.360 0.151 0.031 0.271 97 F N 2.810 122.792 119.950 0.054 0.000 2.539 97 F HA 0.936 5.759 4.527 0.207 -0.171 0.318 97 F C -0.883 174.958 175.800 0.068 0.000 1.135 97 F CA -2.888 55.155 58.000 0.073 0.000 0.915 97 F CB 2.761 41.676 39.000 -0.141 0.000 1.176 97 F HN 0.943 8.751 8.300 -0.642 0.106 0.440 98 T N 6.093 120.767 114.554 0.199 0.000 2.739 98 T HA 0.155 4.663 4.350 0.049 -0.128 0.298 98 T C -0.592 174.171 174.700 0.104 0.000 0.929 98 T CA 0.497 62.659 62.100 0.103 0.000 1.014 98 T CB -0.198 68.714 68.868 0.073 0.000 0.914 98 T HN 0.874 9.262 8.240 0.247 0.000 0.509 99 V N 10.272 130.231 119.914 0.074 0.000 2.387 99 V HA -0.106 3.930 4.120 -0.140 0.000 0.260 99 V C -1.332 174.606 176.094 -0.260 0.000 1.054 99 V CA 0.508 62.728 62.300 -0.133 0.000 0.967 99 V CB -0.634 31.056 31.823 -0.222 0.000 1.036 99 V HN 1.171 9.307 8.190 0.096 0.111 0.481 100 T N 11.712 126.096 114.554 -0.284 0.000 2.801 100 T HA 0.264 4.560 4.350 -0.090 0.000 0.306 100 T C -1.023 173.538 174.700 -0.231 0.000 1.020 100 T CA 0.188 62.182 62.100 -0.176 0.000 0.948 100 T CB 0.370 69.195 68.868 -0.071 0.000 0.962 100 T HN 0.204 8.280 8.240 -0.274 0.000 0.465 101 F N 8.509 128.463 119.950 0.006 0.000 2.413 101 F HA 0.079 4.598 4.527 -0.013 0.000 0.359 101 F C -1.385 174.425 175.800 0.017 0.000 1.122 101 F CA -0.637 57.371 58.000 0.012 0.000 1.160 101 F CB 0.179 39.214 39.000 0.058 0.000 1.146 101 F HN 0.949 9.283 8.300 0.058 0.000 0.514 102 V N 6.112 126.134 119.914 0.180 0.000 2.353 102 V HA 0.058 4.237 4.120 0.098 0.000 0.264 102 V C -1.394 174.766 176.094 0.110 0.000 1.049 102 V CA -1.337 61.030 62.300 0.111 0.000 0.896 102 V CB -0.232 31.630 31.823 0.065 0.000 1.025 102 V HN 0.439 8.623 8.190 0.162 0.103 0.475 103 A N 8.333 131.207 122.820 0.089 0.000 2.450 103 A HA -0.043 4.316 4.320 0.067 0.000 0.255 103 A C -0.611 176.999 177.584 0.044 0.000 1.096 103 A CA -0.461 51.612 52.037 0.062 0.000 0.778 103 A CB 0.731 19.756 19.000 0.042 0.000 1.031 103 A HN 0.478 8.679 8.150 0.085 0.000 0.494 104 D N 4.474 124.897 120.400 0.037 0.000 2.303 104 D HA 0.182 4.838 4.640 0.027 0.000 0.236 104 D C 0.815 177.126 176.300 0.017 0.000 1.068 104 D CA 0.001 54.017 54.000 0.027 0.000 0.830 104 D CB 2.230 43.047 40.800 0.029 0.000 1.109 104 D HN 0.382 8.685 8.370 0.039 0.091 0.496 105 G N 2.080 110.888 108.800 0.014 0.000 2.485 105 G HA2 -0.390 3.575 3.960 0.008 0.000 0.221 105 G HA3 -0.390 3.575 3.960 0.009 0.000 0.221 105 G C 0.946 175.849 174.900 0.006 0.000 1.115 105 G CA 2.137 47.242 45.100 0.009 0.000 0.751 105 G HN 0.565 8.865 8.290 0.016 0.000 0.567 106 Q N 0.413 120.217 119.800 0.007 0.000 2.294 106 Q HA 0.054 4.395 4.340 0.003 0.000 0.256 106 Q C -0.920 175.081 176.000 0.001 0.000 0.907 106 Q CA -0.768 55.038 55.803 0.004 0.000 0.954 106 Q CB -0.998 27.743 28.738 0.006 0.000 1.102 106 Q HN -0.135 8.100 8.270 0.010 0.041 0.429 107 K N -3.975 116.424 120.400 -0.001 0.000 3.150 107 K HA -0.329 3.985 4.320 -0.010 0.000 0.267 107 K C -1.304 175.292 176.600 -0.007 0.000 1.028 107 K CA 0.681 56.963 56.287 -0.008 0.000 0.753 107 K CB -2.960 29.533 32.500 -0.011 0.000 1.288 107 K HN -0.231 7.897 8.250 0.000 0.122 0.473 108 K N -0.930 119.472 120.400 0.003 0.000 2.482 108 K HA 0.742 5.298 4.320 0.007 -0.232 0.257 108 K C -1.797 174.821 176.600 0.029 0.000 0.969 108 K CA -1.232 55.063 56.287 0.014 0.000 0.842 108 K CB 4.523 37.035 32.500 0.019 0.000 1.359 108 K HN -0.152 8.102 8.250 0.007 0.000 0.441 109 T N 4.477 119.062 114.554 0.052 0.000 3.483 109 T HA 0.395 4.952 4.350 0.086 -0.155 0.329 109 T C -2.290 172.495 174.700 0.142 0.000 1.014 109 T CA 0.074 62.230 62.100 0.094 0.000 1.056 109 T CB 2.872 71.791 68.868 0.085 0.000 1.090 109 T HN 0.361 8.632 8.240 0.052 0.000 0.460 110 R N 9.210 129.786 120.500 0.127 0.000 2.198 110 R HA 0.765 5.427 4.340 0.127 -0.245 0.339 110 R C -1.606 174.763 176.300 0.114 0.000 1.020 110 R CA -2.199 53.969 56.100 0.114 0.000 0.864 110 R CB 0.708 31.050 30.300 0.070 0.000 1.105 110 R HN 0.385 8.811 8.270 0.104 -0.094 0.463 111 V N 7.077 127.050 119.914 0.099 0.000 2.546 111 V HA 0.443 4.710 4.120 -0.081 -0.196 0.284 111 V C -2.372 173.568 176.094 -0.257 0.000 1.050 111 V CA -1.234 60.990 62.300 -0.127 0.000 0.981 111 V CB 2.364 33.947 31.823 -0.401 0.000 0.990 111 V HN 0.674 8.951 8.190 0.146 0.000 0.474 112 D N 9.415 129.665 120.400 -0.250 0.000 2.469 112 D HA 0.577 5.295 4.640 -0.162 -0.175 0.251 112 D C -1.117 175.082 176.300 -0.169 0.000 1.173 112 D CA -1.253 52.648 54.000 -0.166 0.000 0.882 112 D CB 2.942 43.708 40.800 -0.056 0.000 1.129 112 D HN 0.900 9.006 8.370 -0.244 0.117 0.549 113 V N 6.615 126.438 119.914 -0.152 0.000 2.383 113 V HA 0.256 4.567 4.120 -0.025 -0.206 0.275 113 V C -1.734 174.446 176.094 0.144 0.000 1.036 113 V CA -1.114 61.187 62.300 0.001 0.000 0.889 113 V CB 1.332 33.219 31.823 0.106 0.000 0.985 113 V HN 0.999 8.969 8.190 -0.170 0.118 0.459 114 E N 9.078 129.372 120.200 0.158 0.000 2.081 114 E HA 0.130 4.609 4.350 0.215 0.000 0.281 114 E C -1.957 174.828 176.600 0.308 0.000 0.986 114 E CA -1.077 55.438 56.400 0.193 0.000 0.796 114 E CB 1.120 30.880 29.700 0.099 0.000 1.085 114 E HN 0.322 8.755 8.360 0.121 0.000 0.398 115 H N 9.252 128.443 119.070 0.202 0.000 2.646 115 H HA 0.695 5.564 4.556 0.257 -0.160 0.328 115 H C -1.801 173.633 175.328 0.176 0.000 0.998 115 H CA -1.595 54.577 56.048 0.207 0.000 1.225 115 H CB 2.638 32.477 29.762 0.129 0.000 1.457 115 H HN 0.660 9.157 8.280 0.362 0.000 0.505 116 T N 10.066 124.650 114.554 0.049 0.000 3.566 116 T HA 0.216 4.485 4.350 -0.134 0.000 0.330 116 T C -1.762 172.968 174.700 0.050 0.000 0.877 116 T CA 0.470 62.553 62.100 -0.028 0.000 1.030 116 T CB 0.760 69.649 68.868 0.034 0.000 1.033 116 T HN -0.067 8.322 8.240 0.247 0.000 0.463 117 H N 6.015 125.020 119.070 -0.108 0.000 1.981 117 H HA -0.056 4.478 4.556 -0.036 0.000 0.117 117 H C -1.622 173.679 175.328 -0.044 0.000 1.251 117 H CA 1.618 57.648 56.048 -0.030 0.000 0.856 117 H CB 0.945 30.737 29.762 0.050 0.000 0.469 117 H HN 0.312 8.520 8.280 -0.120 0.000 0.213 118 F N 0.096 120.076 119.950 0.051 0.000 2.118 118 F HA -0.060 4.399 4.527 -0.113 0.000 0.293 118 F C 1.243 176.967 175.800 -0.128 0.000 1.102 118 F CA 2.466 60.432 58.000 -0.057 0.000 1.247 118 F CB 0.445 39.459 39.000 0.023 0.000 1.017 118 F HN 0.016 8.512 8.300 0.328 0.000 0.475 119 D N -1.365 118.856 120.400 -0.298 0.000 2.144 119 D HA -0.210 4.077 4.640 -0.588 0.000 0.200 119 D C 1.897 178.063 176.300 -0.223 0.000 0.978 119 D CA 3.562 57.340 54.000 -0.369 0.000 0.833 119 D CB -1.024 39.640 40.800 -0.226 0.000 0.961 119 D HN 0.096 8.392 8.370 -0.124 0.000 0.470 120 R N -2.121 118.278 120.500 -0.169 0.000 2.193 120 R HA -0.189 4.421 4.340 -0.031 -0.289 0.229 120 R C 0.234 176.470 176.300 -0.108 0.000 1.110 120 R CA 1.428 57.471 56.100 -0.094 0.000 0.988 120 R CB -0.079 30.169 30.300 -0.088 0.000 0.871 120 R HN -0.185 7.953 8.270 -0.195 0.015 0.458 121 M N -1.270 118.207 119.600 -0.206 0.000 2.686 121 M HA -0.102 4.300 4.480 -0.130 0.000 0.216 121 M C -1.377 174.929 176.300 0.010 0.000 1.221 121 M CA -1.276 53.902 55.300 -0.204 0.000 0.992 121 M CB -0.681 31.611 32.600 -0.513 0.000 1.739 121 M HN -0.774 7.146 8.290 -0.299 0.191 0.461 122 G N -2.692 106.118 108.800 0.018 0.000 2.408 122 G HA2 -0.321 3.656 3.960 0.028 0.000 0.682 122 G HA3 -0.321 3.700 3.960 0.102 0.000 0.682 122 G C -0.118 174.796 174.900 0.022 0.000 1.303 122 G CA -0.607 44.526 45.100 0.055 0.000 0.966 122 G HN -0.987 7.176 8.290 -0.028 0.110 0.560 123 T N 1.573 116.128 114.554 0.001 0.000 2.595 123 T HA -0.431 3.922 4.350 0.004 0.000 0.264 123 T C 1.801 176.456 174.700 -0.075 0.000 1.058 123 T CA 4.661 66.748 62.100 -0.022 0.000 1.166 123 T CB 0.057 68.913 68.868 -0.021 0.000 0.863 123 T HN 0.360 8.603 8.240 0.005 0.000 0.415 124 K N 1.215 121.545 120.400 -0.116 0.000 2.097 124 K HA -0.295 3.952 4.320 -0.121 0.000 0.206 124 K C 2.283 178.749 176.600 -0.222 0.000 1.049 124 K CA 3.015 59.201 56.287 -0.168 0.000 0.933 124 K CB -0.472 31.906 32.500 -0.203 0.000 0.717 124 K HN 0.315 8.501 8.250 -0.106 0.000 0.442 125 H N -0.849 118.083 119.070 -0.229 0.000 2.290 125 H HA -0.301 3.992 4.556 -0.438 0.000 0.298 125 H C 2.088 177.093 175.328 -0.538 0.000 1.087 125 H CA 3.596 59.350 56.048 -0.490 0.000 1.291 125 H CB -0.174 29.206 29.762 -0.637 0.000 1.369 125 H HN -0.133 8.000 8.280 -0.225 0.012 0.492 126 A N -2.484 120.168 122.820 -0.280 0.000 2.014 126 A HA -0.338 3.693 4.320 -0.481 0.000 0.218 126 A C 1.213 178.575 177.584 -0.370 0.000 1.163 126 A CA 3.081 54.874 52.037 -0.407 0.000 0.652 126 A CB -0.658 18.117 19.000 -0.375 0.000 0.808 126 A HN 0.085 8.133 8.150 -0.171 0.000 0.449 127 K N -1.049 119.220 120.400 -0.218 0.000 2.097 127 K HA -0.311 3.911 4.320 -0.163 0.000 0.205 127 K C 2.073 178.611 176.600 -0.103 0.000 1.050 127 K CA 3.011 59.209 56.287 -0.148 0.000 0.938 127 K CB 0.049 32.492 32.500 -0.095 0.000 0.718 127 K HN 0.165 8.087 8.250 -0.183 0.218 0.442 128 R N -2.522 117.936 120.500 -0.071 0.000 2.115 128 R HA -0.205 4.141 4.340 0.009 0.000 0.226 128 R C 1.815 178.145 176.300 0.049 0.000 1.100 128 R CA 2.607 58.718 56.100 0.018 0.000 0.980 128 R CB -0.517 29.840 30.300 0.094 0.000 0.875 128 R HN -0.208 8.002 8.270 -0.100 0.000 0.445 129 V N -0.480 119.429 119.914 -0.008 0.000 2.295 129 V HA -0.341 3.823 4.120 0.074 0.000 0.246 129 V C 1.961 177.989 176.094 -0.109 0.000 1.049 129 V CA 4.210 66.478 62.300 -0.053 0.000 1.024 129 V CB 0.084 31.778 31.823 -0.215 0.000 0.648 129 V HN -0.420 7.657 8.190 -0.076 0.067 0.447 130 R N -1.903 118.487 120.500 -0.182 0.000 2.285 130 R HA -0.283 3.976 4.340 -0.134 0.000 0.213 130 R C 1.815 178.092 176.300 -0.038 0.000 1.068 130 R CA 2.263 58.281 56.100 -0.137 0.000 1.004 130 R CB -1.248 28.946 30.300 -0.177 0.000 0.873 130 R HN 0.057 8.181 8.270 -0.243 0.000 0.467 131 N N -1.511 117.181 118.700 -0.013 0.000 2.258 131 N HA -0.254 4.491 4.740 0.009 0.000 0.187 131 N C 0.496 176.037 175.510 0.051 0.000 1.012 131 N CA 2.292 55.354 53.050 0.021 0.000 0.870 131 N CB -0.265 38.241 38.487 0.032 0.000 0.977 131 N HN -0.616 7.559 8.380 -0.025 0.190 0.434 132 G N -5.870 102.977 108.800 0.078 0.000 4.818 132 G HA2 0.220 4.241 3.960 0.101 0.000 0.253 132 G HA3 0.220 4.265 3.960 0.142 0.000 0.253 132 G C -0.000 174.992 174.900 0.154 0.000 0.986 132 G CA 0.124 45.295 45.100 0.119 0.000 0.785 132 G HN -0.626 7.672 8.290 0.068 0.033 0.325 133 M N 0.086 119.747 119.600 0.103 0.000 2.388 133 M HA 0.039 4.639 4.480 0.199 0.000 0.265 133 M C 0.837 177.211 176.300 0.123 0.000 1.088 133 M CA 2.114 57.477 55.300 0.105 0.000 1.134 133 M CB -0.180 32.381 32.600 -0.064 0.000 1.384 133 M HN -0.590 7.731 8.290 0.052 0.000 0.447 134 D N 0.882 121.333 120.400 0.084 0.000 2.178 134 D HA -0.296 4.395 4.640 0.084 0.000 0.202 134 D C 0.231 176.587 176.300 0.095 0.000 0.974 134 D CA 2.753 56.801 54.000 0.081 0.000 0.841 134 D CB -0.632 40.202 40.800 0.057 0.000 0.953 134 D HN 0.027 8.394 8.370 0.068 0.044 0.478 135 K N -3.040 117.422 120.400 0.104 0.000 2.440 135 K HA 0.161 4.533 4.320 0.086 0.000 0.206 135 K C -0.655 176.020 176.600 0.125 0.000 1.025 135 K CA -0.692 55.655 56.287 0.100 0.000 1.135 135 K CB -0.500 32.053 32.500 0.089 0.000 0.856 135 K HN -0.455 7.859 8.250 0.108 0.000 0.502 136 G N -0.863 108.036 108.800 0.165 0.000 2.472 136 G HA2 0.280 4.341 3.960 0.168 0.000 0.199 136 G HA3 0.280 4.398 3.960 0.264 0.000 0.199 136 G C -0.636 174.398 174.900 0.224 0.000 1.547 136 G CA 0.056 45.281 45.100 0.208 0.000 0.701 136 G HN -0.175 8.019 8.290 0.170 0.197 0.623 137 W N 3.151 124.498 121.300 0.078 0.000 2.317 137 W HA -0.042 4.671 4.660 0.088 0.000 0.318 137 W C -1.412 175.095 176.519 -0.021 0.000 1.227 137 W CA 3.481 60.846 57.345 0.034 0.000 1.269 137 W CB -1.585 27.844 29.460 -0.051 0.000 1.155 137 W HN -0.291 8.138 8.180 0.415 0.000 0.484 138 P HA -0.125 4.205 4.420 -0.151 0.000 0.218 138 P C 1.265 178.517 177.300 -0.079 0.000 1.148 138 P CA 2.895 65.960 63.100 -0.058 0.000 0.822 138 P CB -0.662 31.068 31.700 0.050 0.000 0.784 139 T N 1.236 115.780 114.554 -0.017 0.000 2.942 139 T HA -0.197 4.159 4.350 0.009 0.000 0.265 139 T C 1.977 176.665 174.700 -0.019 0.000 1.062 139 T CA 3.977 66.080 62.100 0.005 0.000 1.139 139 T CB -0.391 68.506 68.868 0.049 0.000 0.883 139 T HN -0.590 7.550 8.240 0.031 0.118 0.468 140 I N 2.418 122.943 120.570 -0.076 0.000 2.163 140 I HA -0.414 3.747 4.170 -0.015 0.000 0.243 140 I C 1.485 177.525 176.117 -0.128 0.000 1.085 140 I CA 1.925 63.157 61.300 -0.113 0.000 1.347 140 I CB -1.353 36.504 38.000 -0.238 0.000 1.044 140 I HN 0.604 8.582 8.210 -0.065 0.193 0.408 141 L N -3.135 117.908 121.223 -0.301 0.000 2.191 141 L HA -0.424 3.741 4.340 -0.291 0.000 0.212 141 L C 2.429 179.325 176.870 0.043 0.000 1.103 141 L CA 3.197 57.899 54.840 -0.231 0.000 0.769 141 L CB -1.191 40.642 42.059 -0.377 0.000 0.908 141 L HN -0.447 7.532 8.230 -0.418 0.000 0.438 142 Q N -0.865 118.947 119.800 0.019 0.000 1.994 142 Q HA -0.234 4.143 4.340 0.062 0.000 0.198 142 Q C 2.831 178.884 176.000 0.088 0.000 0.976 142 Q CA 2.745 58.582 55.803 0.056 0.000 0.828 142 Q CB -0.593 28.167 28.738 0.036 0.000 0.894 142 Q HN -0.715 7.384 8.270 -0.029 0.154 0.432 143 S N 0.591 116.354 115.700 0.104 0.000 2.423 143 S HA -0.235 4.339 4.470 0.173 0.000 0.231 143 S C 2.035 176.690 174.600 0.092 0.000 1.014 143 S CA 3.144 61.438 58.200 0.157 0.000 0.965 143 S CB -0.262 63.062 63.200 0.207 0.000 0.785 143 S HN -0.503 7.857 8.310 0.084 0.000 0.495 144 F N 4.540 124.426 119.950 -0.107 0.000 2.046 144 F HA -0.435 3.835 4.527 -0.430 0.000 0.297 144 F C 0.798 176.475 175.800 -0.205 0.000 1.123 144 F CA 4.274 62.136 58.000 -0.231 0.000 1.199 144 F CB -0.036 38.882 39.000 -0.136 0.000 0.972 144 F HN 0.524 8.820 8.300 0.196 0.122 0.474 145 Q N -2.676 117.139 119.800 0.025 0.000 2.291 145 Q HA -0.385 3.814 4.340 -0.235 0.000 0.205 145 Q C 2.404 178.339 176.000 -0.108 0.000 0.970 145 Q CA 2.844 58.605 55.803 -0.070 0.000 0.876 145 Q CB -0.283 28.515 28.738 0.100 0.000 0.935 145 Q HN -0.342 8.083 8.270 0.259 0.000 0.455 146 D N 0.668 121.042 120.400 -0.043 0.000 2.120 146 D HA -0.202 4.430 4.640 -0.013 0.000 0.202 146 D C 1.945 178.251 176.300 0.010 0.000 0.972 146 D CA 3.266 57.269 54.000 0.005 0.000 0.837 146 D CB 0.123 40.965 40.800 0.070 0.000 0.989 146 D HN -0.362 7.857 8.370 -0.002 0.150 0.469 147 K N -0.547 119.851 120.400 -0.004 0.000 2.155 147 K HA -0.189 4.279 4.320 0.246 0.000 0.203 147 K C 2.279 178.731 176.600 -0.246 0.000 1.052 147 K CA 1.839 58.117 56.287 -0.015 0.000 0.948 147 K CB -0.556 31.823 32.500 -0.201 0.000 0.728 147 K HN -0.248 7.977 8.250 -0.041 0.000 0.448 148 I N -0.860 119.457 120.570 -0.421 0.000 2.286 148 I HA -0.459 3.467 4.170 -0.407 0.000 0.248 148 I C 1.544 177.543 176.117 -0.197 0.000 1.115 148 I CA 3.978 65.045 61.300 -0.388 0.000 1.392 148 I CB -0.166 37.533 38.000 -0.501 0.000 1.065 148 I HN -0.307 7.593 8.210 -0.503 0.008 0.418 149 D N -0.329 119.988 120.400 -0.138 0.000 2.149 149 D HA -0.436 4.162 4.640 -0.070 0.000 0.198 149 D C 2.032 178.303 176.300 -0.048 0.000 0.990 149 D CA 3.894 57.850 54.000 -0.073 0.000 0.839 149 D CB -0.151 40.620 40.800 -0.047 0.000 0.948 149 D HN -0.094 7.985 8.370 -0.154 0.199 0.460 150 E N -1.674 118.507 120.200 -0.031 0.000 2.077 150 E HA -0.286 4.066 4.350 0.004 0.000 0.193 150 E C 2.671 179.267 176.600 -0.007 0.000 0.989 150 E CA 2.976 59.380 56.400 0.006 0.000 0.800 150 E CB -0.224 29.523 29.700 0.077 0.000 0.746 150 E HN -0.526 7.686 8.360 -0.038 0.125 0.452 151 E N -3.617 116.559 120.200 -0.040 0.000 2.358 151 E HA -0.128 4.218 4.350 -0.008 0.000 0.195 151 E C 1.210 177.785 176.600 -0.040 0.000 1.010 151 E CA 0.974 57.351 56.400 -0.040 0.000 0.856 151 E CB -0.261 29.390 29.700 -0.082 0.000 0.795 151 E HN -0.293 7.896 8.360 -0.078 0.124 0.504 152 G N -1.470 107.302 108.800 -0.048 0.000 2.728 152 G HA2 0.045 3.983 3.960 -0.036 0.000 0.223 152 G HA3 0.045 3.976 3.960 -0.048 0.000 0.223 152 G C -0.985 173.900 174.900 -0.025 0.000 1.379 152 G CA 0.272 45.348 45.100 -0.040 0.000 0.870 152 G HN -0.514 7.556 8.290 -0.056 0.187 0.591 153 A N -2.211 120.595 122.820 -0.024 0.000 2.674 153 A HA 0.122 4.433 4.320 -0.014 0.000 0.274 153 A C -0.446 177.128 177.584 -0.017 0.000 1.065 153 A CA 0.197 52.223 52.037 -0.017 0.000 0.978 153 A CB 0.521 19.511 19.000 -0.016 0.000 1.242 153 A HN -0.291 7.841 8.150 -0.030 0.000 0.583 154 K N 0.219 120.608 120.400 -0.018 0.000 2.103 154 K HA -0.180 4.127 4.320 -0.021 0.000 0.204 154 K C 0.366 176.956 176.600 -0.016 0.000 1.052 154 K CA 1.789 58.064 56.287 -0.019 0.000 0.945 154 K CB 0.576 33.064 32.500 -0.021 0.000 0.722 154 K HN 0.334 8.486 8.250 -0.021 0.086 0.443 155 K N 0.000 120.394 120.400 -0.010 0.000 2.780 155 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 155 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 155 K CB 0.000 32.501 32.500 0.002 0.000 1.064 155 K HN 0.000 8.245 8.250 -0.008 0.000 0.543