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 2l23_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGQQSVSNKL LAWSGVLEWQ EKPKPASVDA NTKLTRSLPC QVYVNHGENL DATA SEQUENCE KTEQWPQKLI MQLIPQQLLT TLGPLFRNSR MVQFHFTNKD LESLKGLYRI DATA SEQUENCE MGNGFAGCVH FPHTAPCEVR VLMLLYSSKK KIFMGLIPYD QSGFVNGIRQ DATA SEQUENCE VITNHKQVQL E 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 M HA 0.000 4.486 4.480 0.010 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 G N -0.053 108.756 108.800 0.015 0.000 2.665 2 G HA2 0.084 4.055 3.960 0.019 0.000 0.204 2 G HA3 0.084 4.052 3.960 0.014 0.000 0.204 2 G C -1.446 173.470 174.900 0.028 0.000 1.883 2 G CA 0.212 45.323 45.100 0.018 0.000 0.734 2 G HN -0.168 8.131 8.290 0.015 0.000 0.811 3 Q N 2.676 122.492 119.800 0.027 0.000 2.389 3 Q HA 0.009 4.389 4.340 0.066 0.000 0.244 3 Q C -1.143 174.910 176.000 0.087 0.000 1.056 3 Q CA -0.048 55.788 55.803 0.056 0.000 0.908 3 Q CB -0.619 28.136 28.738 0.028 0.000 1.273 3 Q HN 0.206 8.482 8.270 0.011 0.000 0.471 4 Q N 2.934 122.775 119.800 0.068 0.000 2.158 4 Q HA 0.290 4.677 4.340 0.078 0.000 0.306 4 Q C -0.115 175.884 176.000 -0.002 0.000 0.878 4 Q CA -1.302 54.529 55.803 0.046 0.000 1.136 4 Q CB -0.416 28.334 28.738 0.020 0.000 1.253 4 Q HN 0.006 8.309 8.270 0.056 0.000 0.441 5 S N -0.022 115.664 115.700 -0.024 0.000 2.474 5 S HA -0.238 4.195 4.470 -0.062 0.000 0.235 5 S C -0.407 174.043 174.600 -0.250 0.000 0.997 5 S CA 1.782 59.903 58.200 -0.132 0.000 0.949 5 S CB 0.388 63.461 63.200 -0.212 0.000 0.766 5 S HN -0.210 8.259 8.310 0.048 -0.131 0.517 6 V N -4.694 115.050 119.914 -0.283 0.000 2.834 6 V HA 0.176 4.106 4.120 -0.317 0.000 0.313 6 V C -0.773 175.235 176.094 -0.143 0.000 1.060 6 V CA -2.052 60.060 62.300 -0.312 0.000 0.989 6 V CB 1.456 32.963 31.823 -0.528 0.000 1.041 6 V HN -0.937 7.089 8.190 -0.185 0.053 0.459 7 S N 1.356 116.990 115.700 -0.110 0.000 2.575 7 S HA 0.078 4.507 4.470 -0.068 0.000 0.230 7 S C 0.089 174.666 174.600 -0.038 0.000 1.062 7 S CA 0.698 58.858 58.200 -0.066 0.000 0.913 7 S CB 0.152 63.321 63.200 -0.052 0.000 0.837 7 S HN 0.194 8.429 8.310 -0.126 0.000 0.487 8 N N -0.917 117.784 118.700 0.002 0.000 2.275 8 N HA 0.086 4.949 4.740 0.205 0.000 0.236 8 N C -2.055 173.577 175.510 0.204 0.000 1.154 8 N CA -0.290 52.842 53.050 0.137 0.000 0.866 8 N CB 0.524 39.062 38.487 0.085 0.000 1.093 8 N HN -0.260 8.094 8.380 -0.043 0.000 0.515 9 K N -1.660 118.810 120.400 0.116 0.000 2.522 9 K HA 0.284 4.809 4.320 0.200 -0.085 0.275 9 K C -1.967 174.747 176.600 0.189 0.000 1.006 9 K CA -1.626 54.743 56.287 0.137 0.000 0.890 9 K CB 3.415 35.908 32.500 -0.012 0.000 1.475 9 K HN -0.798 7.398 8.250 0.035 0.075 0.441 10 L N 0.201 121.567 121.223 0.238 0.000 2.386 10 L HA 0.333 4.785 4.340 0.186 0.000 0.271 10 L C -1.470 175.487 176.870 0.145 0.000 0.993 10 L CA -2.279 52.678 54.840 0.195 0.000 0.819 10 L CB 3.415 45.554 42.059 0.133 0.000 1.294 10 L HN 0.737 8.993 8.230 0.212 0.101 0.414 11 L N 4.106 125.344 121.223 0.026 0.000 2.628 11 L HA -0.270 3.518 4.340 -0.920 0.000 0.274 11 L C -0.781 175.924 176.870 -0.275 0.000 1.209 11 L CA 1.428 56.055 54.840 -0.356 0.000 0.930 11 L CB -0.571 41.334 42.059 -0.256 0.000 1.183 11 L HN 0.500 8.784 8.230 0.089 0.000 0.492 12 A N 8.779 131.331 122.820 -0.448 0.000 1.963 12 A HA 0.109 4.384 4.320 -0.075 0.000 0.211 12 A C -0.852 176.648 177.584 -0.139 0.000 1.380 12 A CA 0.680 52.550 52.037 -0.279 0.000 0.690 12 A CB 2.266 20.981 19.000 -0.474 0.000 1.060 12 A HN 0.777 8.483 8.150 -0.741 0.000 0.498 13 W N -2.855 118.217 121.300 -0.380 0.000 3.651 13 W HA 0.236 4.761 4.660 -0.225 0.000 0.322 13 W C -2.235 174.118 176.519 -0.277 0.000 1.132 13 W CA -1.634 55.492 57.345 -0.364 0.000 1.277 13 W CB 0.712 29.745 29.460 -0.711 0.000 1.249 13 W HN 0.103 7.639 8.180 -1.072 0.000 0.448 14 S N 3.098 118.830 115.700 0.055 0.000 2.578 14 S HA 0.567 5.050 4.470 -0.145 -0.100 0.283 14 S C -0.891 173.926 174.600 0.362 0.000 1.195 14 S CA -0.777 57.448 58.200 0.042 0.000 1.050 14 S CB 2.079 65.247 63.200 -0.054 0.000 1.012 14 S HN -0.154 8.217 8.310 0.102 0.000 0.511 15 G N -0.037 108.926 108.800 0.272 0.000 2.646 15 G HA2 0.398 4.430 3.960 0.120 0.000 0.291 15 G HA3 0.398 4.568 3.960 0.349 0.000 0.291 15 G C -2.685 172.268 174.900 0.089 0.000 1.445 15 G CA 0.204 45.438 45.100 0.225 0.000 0.814 15 G HN 0.696 9.050 8.290 0.107 0.000 0.495 16 V N 1.427 121.346 119.914 0.009 0.000 2.408 16 V HA 0.014 4.159 4.120 0.041 0.000 0.267 16 V C -1.419 174.708 176.094 0.055 0.000 1.047 16 V CA -0.577 61.734 62.300 0.018 0.000 0.937 16 V CB -0.135 31.672 31.823 -0.027 0.000 0.999 16 V HN 0.244 8.398 8.190 -0.058 0.000 0.472 17 L N 9.275 130.591 121.223 0.155 0.000 2.265 17 L HA 0.230 4.694 4.340 0.206 0.000 0.288 17 L C -2.245 174.774 176.870 0.247 0.000 1.058 17 L CA -0.923 54.077 54.840 0.267 0.000 0.809 17 L CB 1.634 43.938 42.059 0.409 0.000 1.179 17 L HN 0.431 8.759 8.230 0.164 0.000 0.429 18 E N 6.485 126.766 120.200 0.135 0.000 2.231 18 E HA 0.272 4.422 4.350 -0.335 0.000 0.277 18 E C -1.935 174.735 176.600 0.117 0.000 0.999 18 E CA -1.210 55.150 56.400 -0.068 0.000 0.827 18 E CB 3.156 32.813 29.700 -0.070 0.000 1.101 18 E HN 0.667 9.108 8.360 0.135 0.000 0.393 19 W N 1.320 122.646 121.300 0.044 0.000 3.800 19 W HA 0.515 5.316 4.660 0.032 -0.121 0.299 19 W C -2.044 174.491 176.519 0.026 0.000 1.231 19 W CA -1.262 56.106 57.345 0.039 0.000 1.232 19 W CB 1.305 30.798 29.460 0.055 0.000 1.291 19 W HN 0.206 7.891 8.180 -0.658 0.100 0.514 20 Q N 0.437 120.364 119.800 0.212 0.000 2.199 20 Q HA 0.411 4.914 4.340 0.048 -0.134 0.232 20 Q C 0.216 176.334 176.000 0.196 0.000 0.969 20 Q CA -1.211 54.667 55.803 0.125 0.000 0.925 20 Q CB 2.055 30.828 28.738 0.058 0.000 1.198 20 Q HN 0.371 8.767 8.270 0.209 0.000 0.494 21 E N 1.807 122.087 120.200 0.135 0.000 2.129 21 E HA -0.007 4.446 4.350 0.171 0.000 0.283 21 E C -1.156 175.483 176.600 0.065 0.000 1.080 21 E CA 0.322 56.796 56.400 0.124 0.000 0.867 21 E CB 0.039 29.799 29.700 0.100 0.000 1.056 21 E HN -0.185 8.227 8.360 0.087 0.000 0.404 22 K N 5.992 126.417 120.400 0.041 0.000 2.543 22 K HA 0.301 4.620 4.320 -0.001 0.000 0.255 22 K C -1.766 174.797 176.600 -0.062 0.000 0.934 22 K CA -2.966 53.319 56.287 -0.004 0.000 0.810 22 K CB 2.005 34.505 32.500 -0.001 0.000 1.315 22 K HN -0.067 8.214 8.250 0.052 0.000 0.433 23 P HA -0.066 4.249 4.420 -0.174 0.000 0.215 23 P C -0.604 176.576 177.300 -0.200 0.000 1.157 23 P CA 1.126 64.144 63.100 -0.138 0.000 0.859 23 P CB 0.551 32.203 31.700 -0.080 0.000 0.786 24 K N -6.192 114.128 120.400 -0.133 0.000 2.579 24 K HA 0.356 4.572 4.320 -0.173 0.000 0.284 24 K C -1.555 174.994 176.600 -0.085 0.000 0.990 24 K CA -2.149 54.056 56.287 -0.136 0.000 0.880 24 K CB 1.975 34.394 32.500 -0.134 0.000 1.488 24 K HN -0.665 7.530 8.250 -0.092 0.000 0.425 25 P HA -0.028 4.372 4.420 -0.033 0.000 0.230 25 P C -0.879 176.396 177.300 -0.042 0.000 1.158 25 P CA 1.588 64.659 63.100 -0.048 0.000 0.769 25 P CB 0.436 32.108 31.700 -0.046 0.000 0.807 26 A N -2.879 119.908 122.820 -0.056 0.000 2.067 26 A HA 0.005 4.304 4.320 -0.033 0.000 0.217 26 A C 0.526 178.094 177.584 -0.027 0.000 1.156 26 A CA 0.165 52.177 52.037 -0.042 0.000 0.683 26 A CB -0.159 18.808 19.000 -0.056 0.000 0.808 26 A HN -0.360 7.684 8.150 -0.075 0.061 0.455 27 S N -0.835 114.847 115.700 -0.031 0.000 2.546 27 S HA -0.129 4.332 4.470 -0.016 0.000 0.290 27 S C 1.758 176.351 174.600 -0.011 0.000 1.262 27 S CA 0.550 58.739 58.200 -0.020 0.000 1.083 27 S CB 0.998 64.184 63.200 -0.023 0.000 0.859 27 S HN -0.688 7.458 8.310 -0.042 0.139 0.495 28 V N 2.986 122.896 119.914 -0.006 0.000 2.720 28 V HA -0.243 3.877 4.120 -0.001 0.000 0.256 28 V C 0.056 176.150 176.094 -0.001 0.000 1.082 28 V CA 2.406 64.705 62.300 -0.002 0.000 1.101 28 V CB 0.103 31.927 31.823 0.001 0.000 0.693 28 V HN 0.342 8.529 8.190 -0.005 0.000 0.479 29 D N -1.531 118.868 120.400 -0.001 0.000 2.460 29 D HA 0.072 4.713 4.640 0.002 0.000 0.229 29 D C 0.252 176.553 176.300 0.001 0.000 1.170 29 D CA -0.151 53.850 54.000 0.000 0.000 0.827 29 D CB -0.929 39.872 40.800 0.001 0.000 0.973 29 D HN -0.037 8.292 8.370 -0.003 0.039 0.496 30 A N -1.288 121.532 122.820 -0.001 0.000 1.986 30 A HA -0.262 4.057 4.320 -0.002 0.000 0.220 30 A C -0.341 177.249 177.584 0.009 0.000 1.171 30 A CA 2.141 54.179 52.037 0.001 0.000 0.640 30 A CB 0.317 19.317 19.000 0.000 0.000 0.811 30 A HN -0.543 7.502 8.150 -0.002 0.104 0.451 31 N N -1.286 117.419 118.700 0.008 0.000 2.439 31 N HA 0.030 4.778 4.740 0.012 0.000 0.243 31 N C -0.519 174.995 175.510 0.006 0.000 1.088 31 N CA -0.133 52.922 53.050 0.009 0.000 0.940 31 N CB -0.391 38.101 38.487 0.007 0.000 1.180 31 N HN -0.250 8.112 8.380 0.006 0.022 0.505 32 T N 1.619 116.177 114.554 0.007 0.000 2.926 32 T HA 0.422 4.774 4.350 0.003 0.000 0.289 32 T C 0.245 174.944 174.700 -0.002 0.000 1.054 32 T CA -1.968 60.134 62.100 0.004 0.000 1.015 32 T CB 1.770 70.644 68.868 0.009 0.000 1.167 32 T HN -0.432 7.996 8.240 0.011 -0.182 0.526 33 K N -0.535 119.862 120.400 -0.006 0.000 2.365 33 K HA -0.021 4.290 4.320 -0.016 0.000 0.197 33 K C -0.514 176.073 176.600 -0.022 0.000 1.042 33 K CA 0.932 57.210 56.287 -0.014 0.000 0.987 33 K CB 0.052 32.545 32.500 -0.013 0.000 0.779 33 K HN 0.160 8.409 8.250 -0.003 0.000 0.484 34 L N 2.140 123.354 121.223 -0.015 0.000 2.536 34 L HA 0.069 4.389 4.340 -0.033 0.000 0.282 34 L C -1.550 175.294 176.870 -0.043 0.000 1.174 34 L CA 0.014 54.840 54.840 -0.023 0.000 0.989 34 L CB -1.431 40.629 42.059 0.001 0.000 1.311 34 L HN -0.752 7.430 8.230 -0.005 0.045 0.455 35 T N 8.056 122.561 114.554 -0.082 0.000 2.853 35 T HA 0.207 4.487 4.350 -0.115 0.000 0.317 35 T C -1.032 173.516 174.700 -0.253 0.000 1.059 35 T CA -0.594 61.425 62.100 -0.135 0.000 0.954 35 T CB 0.070 68.872 68.868 -0.110 0.000 0.994 35 T HN -0.087 8.108 8.240 -0.076 0.000 0.479 36 R N 6.614 126.857 120.500 -0.427 0.000 2.215 36 R HA 0.273 4.320 4.340 -0.488 0.000 0.336 36 R C -1.178 174.336 176.300 -1.309 0.000 0.996 36 R CA -1.707 53.941 56.100 -0.754 0.000 0.847 36 R CB 1.229 31.041 30.300 -0.813 0.000 1.127 36 R HN 0.121 8.180 8.270 -0.352 0.000 0.465 37 S N 2.930 118.174 115.700 -0.760 0.000 2.449 37 S HA 0.460 4.539 4.470 -0.900 -0.149 0.310 37 S C -1.379 173.071 174.600 -0.250 0.000 1.096 37 S CA -0.750 57.101 58.200 -0.581 0.000 1.095 37 S CB 1.951 64.981 63.200 -0.282 0.000 1.007 37 S HN 0.234 8.250 8.310 -0.489 0.000 0.474 38 L N 2.856 124.113 121.223 0.057 0.000 2.346 38 L HA 0.555 4.992 4.340 0.161 0.000 0.274 38 L C -2.168 174.867 176.870 0.274 0.000 1.007 38 L CA -3.618 51.406 54.840 0.306 0.000 0.818 38 L CB 2.338 44.801 42.059 0.673 0.000 1.284 38 L HN 0.541 8.878 8.230 0.178 0.000 0.424 39 P HA 0.078 4.517 4.420 0.032 0.000 0.271 39 P C -1.378 175.852 177.300 -0.117 0.000 1.220 39 P CA -0.291 62.837 63.100 0.046 0.000 0.768 39 P CB -0.232 31.497 31.700 0.047 0.000 0.848 40 C N 1.834 121.013 119.300 -0.202 0.000 2.626 40 C HA 0.807 5.065 4.460 -0.644 -0.184 0.310 40 C C -1.749 173.049 174.990 -0.320 0.000 1.191 40 C CA -3.281 55.469 59.018 -0.447 0.000 1.517 40 C CB 3.865 31.327 27.740 -0.464 0.000 2.102 40 C HN 0.856 8.932 8.230 -0.080 0.106 0.479 41 Q N 2.020 121.606 119.800 -0.356 0.000 2.333 41 Q HA 0.269 4.360 4.340 -0.414 0.000 0.268 41 Q C -1.513 174.069 176.000 -0.698 0.000 1.007 41 Q CA -1.396 54.163 55.803 -0.407 0.000 0.810 41 Q CB 2.970 31.607 28.738 -0.169 0.000 1.264 41 Q HN 0.571 8.611 8.270 -0.308 0.045 0.452 42 V N 5.142 124.412 119.914 -1.073 0.000 2.383 42 V HA 0.505 4.163 4.120 -1.128 -0.215 0.275 42 V C -0.549 174.915 176.094 -1.050 0.000 1.036 42 V CA -1.435 60.069 62.300 -1.328 0.000 0.889 42 V CB 0.165 30.583 31.823 -2.341 0.000 0.985 42 V HN 0.053 7.563 8.190 -0.963 0.102 0.459 43 Y N 6.836 126.807 120.300 -0.549 0.000 2.596 43 Y HA 0.636 5.191 4.550 -0.327 -0.201 0.326 43 Y C 0.180 175.938 175.900 -0.236 0.000 1.167 43 Y CA -1.229 56.677 58.100 -0.323 0.000 1.246 43 Y CB 2.831 41.179 38.460 -0.188 0.000 1.347 43 Y HN 0.525 8.741 8.280 -0.107 0.000 0.515 44 V N -7.600 112.338 119.914 0.041 0.000 3.130 44 V HA 0.370 4.505 4.120 0.025 0.000 0.308 44 V C -1.889 174.233 176.094 0.046 0.000 1.413 44 V CA -3.230 59.087 62.300 0.029 0.000 1.053 44 V CB 2.627 34.464 31.823 0.023 0.000 1.075 44 V HN 0.768 8.908 8.190 0.099 0.110 0.465 45 N N -0.270 118.430 118.700 0.001 0.000 2.267 45 N HA -0.161 4.474 4.740 -0.176 0.000 0.226 45 N C -0.425 175.097 175.510 0.021 0.000 1.314 45 N CA 1.024 54.024 53.050 -0.083 0.000 0.887 45 N CB 0.819 39.243 38.487 -0.106 0.000 1.120 45 N HN 0.260 8.643 8.380 0.005 0.000 0.440 46 H N -1.292 117.790 119.070 0.020 0.000 3.082 46 H HA -0.264 4.304 4.556 0.020 0.000 0.275 46 H C 0.819 176.158 175.328 0.017 0.000 1.032 46 H CA 1.703 57.762 56.048 0.018 0.000 1.477 46 H CB -0.976 28.794 29.762 0.012 0.000 1.520 46 H HN 0.199 8.150 8.280 -0.548 0.000 0.521 47 G N 3.398 112.276 108.800 0.131 0.000 2.420 47 G HA2 -0.421 3.577 3.960 0.064 0.000 0.221 47 G HA3 -0.421 3.583 3.960 0.074 0.000 0.221 47 G C -0.457 174.477 174.900 0.056 0.000 1.117 47 G CA -0.197 44.949 45.100 0.077 0.000 0.657 47 G HN 0.274 8.644 8.290 0.133 0.000 0.512 48 E N 1.591 121.822 120.200 0.052 0.000 2.467 48 E HA -0.080 4.293 4.350 0.038 0.000 0.264 48 E C -0.831 175.800 176.600 0.052 0.000 1.020 48 E CA 0.205 56.631 56.400 0.043 0.000 0.945 48 E CB 0.478 30.198 29.700 0.034 0.000 0.942 48 E HN 0.027 8.324 8.360 0.056 0.096 0.449 49 N N 0.206 118.939 118.700 0.055 0.000 2.446 49 N HA 0.070 4.867 4.740 0.094 0.000 0.272 49 N C -1.408 174.144 175.510 0.070 0.000 1.127 49 N CA -0.583 52.510 53.050 0.071 0.000 0.896 49 N CB 1.592 40.109 38.487 0.051 0.000 1.658 49 N HN 0.092 8.501 8.380 0.048 0.000 0.483 50 L N 2.435 123.721 121.223 0.105 0.000 2.472 50 L HA 0.222 4.574 4.340 0.019 0.000 0.256 50 L C -0.009 176.798 176.870 -0.105 0.000 1.111 50 L CA -0.805 54.044 54.840 0.014 0.000 0.800 50 L CB 1.784 43.871 42.059 0.047 0.000 1.286 50 L HN -0.034 8.314 8.230 0.196 0.000 0.479 51 K N 2.051 122.356 120.400 -0.160 0.000 2.127 51 K HA -0.008 4.397 4.320 -0.095 -0.143 0.261 51 K C -0.637 175.809 176.600 -0.256 0.000 1.129 51 K CA 0.212 56.409 56.287 -0.149 0.000 0.993 51 K CB -1.383 31.060 32.500 -0.095 0.000 1.410 51 K HN 0.168 8.330 8.250 -0.147 0.000 0.380 52 T N 0.969 115.362 114.554 -0.268 0.000 3.741 52 T HA 0.249 4.461 4.350 -0.229 0.000 0.242 52 T C -0.946 173.752 174.700 -0.004 0.000 1.042 52 T CA -1.609 60.286 62.100 -0.343 0.000 1.278 52 T CB 1.095 69.362 68.868 -1.002 0.000 0.994 52 T HN -0.133 8.000 8.240 -0.178 0.000 0.594 53 E N 1.443 121.678 120.200 0.059 0.000 2.042 53 E HA -0.056 4.348 4.350 0.090 0.000 0.189 53 E C 0.246 176.938 176.600 0.154 0.000 0.974 53 E CA 1.752 58.209 56.400 0.095 0.000 0.806 53 E CB 0.157 29.890 29.700 0.054 0.000 0.769 53 E HN -0.206 8.171 8.360 0.027 0.000 0.451 54 Q N -2.884 117.012 119.800 0.159 0.000 2.135 54 Q HA 0.070 4.476 4.340 0.109 0.000 0.231 54 Q C -0.669 175.428 176.000 0.162 0.000 0.817 54 Q CA -0.921 54.960 55.803 0.130 0.000 1.073 54 Q CB -0.048 28.736 28.738 0.076 0.000 1.176 54 Q HN -0.150 8.206 8.270 0.143 0.000 0.478 55 W N 1.387 122.680 121.300 -0.013 0.000 2.123 55 W HA 0.117 4.817 4.660 0.067 0.000 0.351 55 W C -1.742 174.736 176.519 -0.067 0.000 1.292 55 W CA -2.392 54.948 57.345 -0.008 0.000 1.263 55 W CB -0.783 28.643 29.460 -0.056 0.000 1.165 55 W HN -0.505 7.903 8.180 0.492 0.067 0.590 56 P HA 0.091 4.177 4.420 -0.556 0.000 0.271 56 P C -0.612 175.801 177.300 -1.479 0.000 1.216 56 P CA -0.439 62.168 63.100 -0.823 0.000 0.776 56 P CB 1.102 32.423 31.700 -0.633 0.000 0.881 57 Q N -0.160 119.078 119.800 -0.937 0.000 2.250 57 Q HA -0.183 3.496 4.340 -1.102 0.000 0.200 57 Q C -0.311 175.384 176.000 -0.509 0.000 0.941 57 Q CA 1.831 57.170 55.803 -0.773 0.000 0.872 57 Q CB 0.287 28.792 28.738 -0.388 0.000 0.965 57 Q HN 0.146 8.044 8.270 -0.621 0.000 0.480 58 K N 0.928 121.084 120.400 -0.406 0.000 2.292 58 K HA 0.481 4.933 4.320 -0.178 -0.239 0.270 58 K C -0.766 175.691 176.600 -0.238 0.000 1.062 58 K CA -1.244 54.898 56.287 -0.242 0.000 0.916 58 K CB 0.377 32.774 32.500 -0.172 0.000 1.166 58 K HN -0.491 7.503 8.250 -0.426 0.000 0.458 59 L N 4.944 126.084 121.223 -0.138 0.000 2.344 59 L HA 0.240 4.486 4.340 -0.157 0.000 0.272 59 L C -0.840 176.059 176.870 0.047 0.000 1.035 59 L CA -1.195 53.607 54.840 -0.063 0.000 0.807 59 L CB 2.108 44.201 42.059 0.057 0.000 1.237 59 L HN 0.144 8.328 8.230 -0.077 0.000 0.442 60 I N 0.685 121.304 120.570 0.082 0.000 2.307 60 I HA 0.244 4.474 4.170 0.101 0.000 0.289 60 I C -1.266 174.944 176.117 0.154 0.000 1.021 60 I CA -1.681 59.686 61.300 0.111 0.000 1.224 60 I CB -1.031 37.022 38.000 0.088 0.000 1.376 60 I HN 0.134 8.394 8.210 0.084 0.000 0.470 61 M N 8.529 128.250 119.600 0.202 0.000 2.478 61 M HA 0.505 5.232 4.480 0.124 -0.173 0.327 61 M C -2.026 174.370 176.300 0.160 0.000 1.187 61 M CA -1.995 53.418 55.300 0.188 0.000 1.022 61 M CB 3.384 36.141 32.600 0.262 0.000 1.629 61 M HN 0.849 9.179 8.290 0.240 0.104 0.461 62 Q N 2.011 121.861 119.800 0.083 0.000 2.292 62 Q HA 0.339 4.736 4.340 0.096 0.000 0.270 62 Q C -1.712 174.303 176.000 0.026 0.000 1.024 62 Q CA -1.338 54.501 55.803 0.060 0.000 0.768 62 Q CB 3.419 32.173 28.738 0.026 0.000 1.250 62 Q HN 0.097 8.300 8.270 0.051 0.098 0.447 63 L N 7.132 128.363 121.223 0.014 0.000 2.407 63 L HA 0.127 4.592 4.340 -0.021 -0.138 0.282 63 L C -0.424 176.387 176.870 -0.097 0.000 1.110 63 L CA 0.067 54.884 54.840 -0.038 0.000 0.863 63 L CB -1.010 41.016 42.059 -0.054 0.000 1.207 63 L HN 0.560 8.818 8.230 0.047 0.000 0.454 64 I N -2.226 118.304 120.570 -0.067 0.000 2.797 64 I HA 0.634 4.709 4.170 -0.159 0.000 0.307 64 I C -2.411 173.657 176.117 -0.082 0.000 1.033 64 I CA -4.048 57.194 61.300 -0.096 0.000 1.071 64 I CB 1.528 39.508 38.000 -0.032 0.000 1.255 64 I HN 0.665 8.872 8.210 -0.005 0.000 0.445 65 P HA 0.135 4.668 4.420 0.189 0.000 0.271 65 P C 0.225 177.615 177.300 0.150 0.000 1.218 65 P CA -0.374 62.753 63.100 0.044 0.000 0.780 65 P CB 0.851 32.532 31.700 -0.032 0.000 0.901 66 Q N 1.316 121.258 119.800 0.238 0.000 2.311 66 Q HA -0.275 4.122 4.340 0.096 0.000 0.203 66 Q C 2.387 178.436 176.000 0.081 0.000 0.954 66 Q CA 2.879 58.751 55.803 0.114 0.000 0.885 66 Q CB -0.125 28.643 28.738 0.049 0.000 0.963 66 Q HN 0.309 8.824 8.270 0.407 0.000 0.471 67 Q N -1.086 118.770 119.800 0.094 0.000 2.234 67 Q HA -0.214 4.165 4.340 0.064 0.000 0.206 67 Q C 1.504 177.545 176.000 0.069 0.000 0.980 67 Q CA 2.673 58.521 55.803 0.076 0.000 0.869 67 Q CB -0.616 28.173 28.738 0.086 0.000 0.912 67 Q HN 0.394 8.708 8.270 0.131 0.035 0.436 68 L N -4.528 116.731 121.223 0.060 0.000 2.477 68 L HA 0.076 4.446 4.340 0.050 0.000 0.220 68 L C 1.711 178.636 176.870 0.092 0.000 1.106 68 L CA 0.529 55.399 54.840 0.049 0.000 0.851 68 L CB 0.503 42.563 42.059 0.001 0.000 0.994 68 L HN -0.714 7.511 8.230 0.060 0.041 0.462 69 L N -1.932 119.374 121.223 0.138 0.000 2.261 69 L HA -0.272 4.322 4.340 0.424 0.000 0.216 69 L C 1.553 178.574 176.870 0.253 0.000 1.114 69 L CA 3.082 58.090 54.840 0.280 0.000 0.777 69 L CB -0.992 41.156 42.059 0.148 0.000 0.910 69 L HN -0.142 7.976 8.230 0.109 0.177 0.440 70 T N -1.786 112.850 114.554 0.137 0.000 2.665 70 T HA -0.430 3.987 4.350 0.111 0.000 0.268 70 T C 1.828 176.600 174.700 0.120 0.000 1.035 70 T CA 4.111 66.279 62.100 0.113 0.000 1.151 70 T CB -0.942 67.971 68.868 0.074 0.000 0.862 70 T HN -0.171 8.088 8.240 0.105 0.044 0.438 71 T N 3.469 118.082 114.554 0.097 0.000 2.897 71 T HA -0.218 4.169 4.350 0.061 0.000 0.271 71 T C 0.512 175.258 174.700 0.078 0.000 1.084 71 T CA 3.506 65.646 62.100 0.067 0.000 1.123 71 T CB -0.206 68.680 68.868 0.030 0.000 0.865 71 T HN -0.372 7.918 8.240 0.090 0.004 0.496 72 L N -0.704 120.604 121.223 0.142 0.000 2.984 72 L HA 0.351 4.741 4.340 0.083 0.000 0.246 72 L C 0.524 177.576 176.870 0.303 0.000 1.268 72 L CA -2.205 52.726 54.840 0.151 0.000 1.054 72 L CB -1.896 40.172 42.059 0.015 0.000 1.393 72 L HN -0.292 7.866 8.230 0.196 0.191 0.532 73 G N 2.073 111.016 108.800 0.238 0.000 2.587 73 G HA2 -0.233 3.888 3.960 0.268 0.000 0.217 73 G HA3 -0.233 3.816 3.960 0.148 0.000 0.217 73 G C -1.433 173.585 174.900 0.197 0.000 1.240 73 G CA 3.417 48.649 45.100 0.220 0.000 0.794 73 G HN 0.279 8.518 8.290 0.174 0.155 0.580 74 P HA -0.032 4.447 4.420 0.099 0.000 0.234 74 P C 0.130 177.487 177.300 0.095 0.000 1.167 74 P CA 1.653 64.814 63.100 0.102 0.000 0.763 74 P CB -0.618 31.128 31.700 0.077 0.000 0.835 75 L N -4.508 116.774 121.223 0.099 0.000 2.416 75 L HA -0.070 4.287 4.340 0.028 0.000 0.216 75 L C 0.284 177.110 176.870 -0.073 0.000 1.098 75 L CA 1.843 56.702 54.840 0.032 0.000 0.840 75 L CB 0.111 42.221 42.059 0.086 0.000 0.981 75 L HN -0.545 7.566 8.230 0.132 0.198 0.462 76 F N -2.643 117.347 119.950 0.066 0.000 2.123 76 F HA -0.181 4.312 4.527 -0.057 0.000 0.289 76 F C 2.002 177.779 175.800 -0.038 0.000 1.099 76 F CA 3.131 61.135 58.000 0.006 0.000 1.234 76 F CB 0.646 39.679 39.000 0.055 0.000 1.034 76 F HN -0.380 7.967 8.300 0.265 0.112 0.479 77 R N -2.840 117.787 120.500 0.210 0.000 2.139 77 R HA -0.364 4.032 4.340 0.094 0.000 0.243 77 R C 1.635 177.974 176.300 0.064 0.000 1.145 77 R CA 2.958 59.123 56.100 0.108 0.000 0.976 77 R CB -0.684 29.670 30.300 0.090 0.000 0.866 77 R HN -0.647 7.776 8.270 0.254 0.000 0.449 78 N N 0.158 118.889 118.700 0.052 0.000 3.091 78 N HA -0.009 4.790 4.740 0.100 0.000 0.301 78 N C -1.973 173.463 175.510 -0.123 0.000 1.325 78 N CA -0.364 52.716 53.050 0.051 0.000 1.143 78 N CB -0.957 37.586 38.487 0.094 0.000 1.450 78 N HN -0.140 8.254 8.380 0.067 0.027 0.542 79 S N -3.887 111.692 115.700 -0.202 0.000 2.618 79 S HA 0.195 4.065 4.470 -1.000 0.000 0.277 79 S C -1.301 173.126 174.600 -0.289 0.000 1.138 79 S CA -1.127 56.789 58.200 -0.474 0.000 0.844 79 S CB 2.638 65.628 63.200 -0.349 0.000 1.127 79 S HN -0.481 7.691 8.310 -0.073 0.094 0.474 80 R N 0.053 120.358 120.500 -0.324 0.000 2.726 80 R HA -0.050 4.287 4.340 -0.005 0.000 0.272 80 R C -0.378 175.917 176.300 -0.008 0.000 1.097 80 R CA 0.431 56.486 56.100 -0.074 0.000 1.198 80 R CB 1.076 31.375 30.300 -0.003 0.000 1.114 80 R HN 0.319 8.171 8.270 -0.519 0.107 0.550 81 M N -0.724 118.901 119.600 0.042 0.000 2.267 81 M HA 0.652 5.359 4.480 0.068 -0.186 0.289 81 M C -0.960 175.391 176.300 0.085 0.000 1.043 81 M CA -1.321 54.015 55.300 0.061 0.000 0.928 81 M CB 2.261 34.886 32.600 0.041 0.000 1.613 81 M HN 0.031 8.353 8.290 0.053 0.000 0.450 82 V N -2.013 117.978 119.914 0.128 0.000 3.156 82 V HA 0.514 4.683 4.120 0.081 0.000 0.311 82 V C -2.441 173.764 176.094 0.186 0.000 1.208 82 V CA -3.111 59.264 62.300 0.126 0.000 1.063 82 V CB 3.084 34.965 31.823 0.096 0.000 1.098 82 V HN 0.430 8.711 8.190 0.152 0.000 0.452 83 Q N 0.050 119.941 119.800 0.153 0.000 2.307 83 Q HA 0.456 5.074 4.340 0.246 -0.130 0.262 83 Q C -1.217 174.944 176.000 0.268 0.000 0.961 83 Q CA -1.242 54.684 55.803 0.205 0.000 0.882 83 Q CB 2.566 31.343 28.738 0.066 0.000 1.264 83 Q HN -0.115 8.204 8.270 0.081 0.000 0.446 84 F N 6.346 126.403 119.950 0.177 0.000 2.427 84 F HA 0.623 5.404 4.527 0.056 -0.221 0.346 84 F C -0.880 175.070 175.800 0.251 0.000 1.120 84 F CA -1.218 56.866 58.000 0.141 0.000 1.033 84 F CB 2.810 41.873 39.000 0.106 0.000 1.126 84 F HN 0.593 9.126 8.300 0.554 0.099 0.462 85 H N 4.361 123.493 119.070 0.103 0.000 2.589 85 H HA 0.344 5.066 4.556 0.277 0.000 0.335 85 H C -1.703 173.615 175.328 -0.016 0.000 1.019 85 H CA -1.411 54.729 56.048 0.153 0.000 1.213 85 H CB 3.341 33.237 29.762 0.225 0.000 1.472 85 H HN 0.469 8.753 8.280 0.079 0.043 0.508 86 F N 7.061 126.874 119.950 -0.228 0.000 2.375 86 F HA 0.296 4.998 4.527 -0.072 -0.218 0.362 86 F C 0.460 176.170 175.800 -0.150 0.000 1.129 86 F CA -0.265 57.637 58.000 -0.162 0.000 1.154 86 F CB 0.878 39.764 39.000 -0.189 0.000 1.205 86 F HN 0.483 8.801 8.300 0.030 0.000 0.513 87 T N 6.765 121.360 114.554 0.069 0.000 3.262 87 T HA 0.187 4.574 4.350 0.062 0.000 0.374 87 T C -0.880 173.877 174.700 0.094 0.000 1.504 87 T CA -1.697 60.452 62.100 0.082 0.000 1.158 87 T CB -0.745 68.190 68.868 0.111 0.000 1.157 87 T HN 0.403 8.661 8.240 0.031 0.000 0.644 88 N N 5.763 124.527 118.700 0.106 0.000 2.671 88 N HA 0.276 5.067 4.740 0.084 0.000 0.303 88 N C -0.481 175.064 175.510 0.058 0.000 1.277 88 N CA -0.701 52.404 53.050 0.091 0.000 0.933 88 N CB 1.818 40.375 38.487 0.118 0.000 1.190 88 N HN -0.264 8.182 8.380 0.109 0.000 0.600 89 K N -1.100 119.326 120.400 0.043 0.000 2.274 89 K HA 0.080 4.418 4.320 0.029 0.000 0.219 89 K C -0.504 176.107 176.600 0.018 0.000 1.058 89 K CA 0.033 56.336 56.287 0.027 0.000 0.920 89 K CB -0.129 32.383 32.500 0.020 0.000 1.124 89 K HN -0.038 8.238 8.250 0.044 0.000 0.464 90 D N 0.532 120.941 120.400 0.014 0.000 2.364 90 D HA -0.049 4.592 4.640 0.001 0.000 0.236 90 D C 0.818 177.116 176.300 -0.002 0.000 1.221 90 D CA 0.431 54.434 54.000 0.005 0.000 0.891 90 D CB 0.702 41.505 40.800 0.004 0.000 1.190 90 D HN -0.276 8.104 8.370 0.016 0.000 0.449 91 L N 1.534 122.748 121.223 -0.015 0.000 2.187 91 L HA 0.042 4.353 4.340 -0.048 0.000 0.197 91 L C 1.994 178.837 176.870 -0.044 0.000 1.090 91 L CA 2.485 57.302 54.840 -0.038 0.000 0.781 91 L CB -0.569 41.465 42.059 -0.041 0.000 0.956 91 L HN 0.100 8.323 8.230 -0.012 0.000 0.463 92 E N -0.047 120.138 120.200 -0.026 0.000 2.130 92 E HA -0.351 3.983 4.350 -0.027 0.000 0.196 92 E C 2.605 179.212 176.600 0.011 0.000 0.998 92 E CA 3.077 59.468 56.400 -0.014 0.000 0.806 92 E CB -0.616 29.082 29.700 -0.003 0.000 0.738 92 E HN 0.320 8.668 8.360 -0.021 0.000 0.459 93 S N -1.833 113.878 115.700 0.018 0.000 2.374 93 S HA -0.258 4.242 4.470 0.050 0.000 0.227 93 S C 1.231 175.892 174.600 0.100 0.000 1.037 93 S CA 2.895 61.124 58.200 0.048 0.000 1.024 93 S CB -0.389 62.830 63.200 0.032 0.000 0.861 93 S HN -0.034 8.263 8.310 0.006 0.017 0.456 94 L N -0.271 120.979 121.223 0.045 0.000 2.221 94 L HA 0.012 4.417 4.340 0.108 0.000 0.202 94 L C 1.058 177.908 176.870 -0.034 0.000 1.074 94 L CA 2.017 56.872 54.840 0.025 0.000 0.795 94 L CB 0.141 42.176 42.059 -0.039 0.000 0.960 94 L HN -0.522 7.602 8.230 0.006 0.110 0.458 95 K N -0.379 119.944 120.400 -0.128 0.000 2.113 95 K HA -0.376 3.711 4.320 -0.389 0.000 0.208 95 K C 2.465 179.062 176.600 -0.005 0.000 1.047 95 K CA 3.270 59.457 56.287 -0.167 0.000 0.928 95 K CB -0.393 32.029 32.500 -0.131 0.000 0.716 95 K HN 0.409 8.485 8.250 -0.111 0.107 0.446 96 G N -2.622 106.209 108.800 0.051 0.000 2.450 96 G HA2 -0.239 3.764 3.960 0.071 0.000 0.220 96 G HA3 -0.239 3.799 3.960 0.131 0.000 0.220 96 G C 1.026 175.986 174.900 0.101 0.000 1.130 96 G CA 1.765 46.922 45.100 0.097 0.000 0.760 96 G HN 0.151 8.456 8.290 0.047 0.012 0.557 97 L N 0.205 121.483 121.223 0.092 0.000 2.156 97 L HA -0.138 4.052 4.340 -0.249 0.000 0.208 97 L C 0.978 177.757 176.870 -0.153 0.000 1.095 97 L CA 1.546 56.296 54.840 -0.150 0.000 0.770 97 L CB -0.087 41.764 42.059 -0.346 0.000 0.914 97 L HN -0.352 7.828 8.230 0.139 0.134 0.439 98 Y N -2.326 117.800 120.300 -0.289 0.000 2.293 98 Y HA -0.371 3.830 4.550 -0.581 0.000 0.291 98 Y C 2.012 177.804 175.900 -0.181 0.000 1.137 98 Y CA 3.501 61.388 58.100 -0.354 0.000 1.202 98 Y CB -0.708 37.569 38.460 -0.304 0.000 0.990 98 Y HN -1.008 7.325 8.280 0.284 0.117 0.537 99 R N -2.135 118.399 120.500 0.058 0.000 2.237 99 R HA -0.213 4.154 4.340 0.045 0.000 0.219 99 R C 1.509 177.834 176.300 0.042 0.000 1.080 99 R CA 1.753 57.880 56.100 0.046 0.000 0.995 99 R CB -0.861 29.473 30.300 0.056 0.000 0.875 99 R HN -0.641 7.657 8.270 0.076 0.018 0.462 100 I N -1.552 119.033 120.570 0.025 0.000 2.731 100 I HA -0.227 4.096 4.170 0.255 0.000 0.235 100 I C 1.755 177.928 176.117 0.094 0.000 1.064 100 I CA 2.489 63.863 61.300 0.124 0.000 1.439 100 I CB 0.285 38.312 38.000 0.044 0.000 1.255 100 I HN -0.586 7.428 8.210 -0.025 0.180 0.446 101 M N -0.193 119.384 119.600 -0.039 0.000 2.358 101 M HA -0.193 4.303 4.480 0.026 0.000 0.264 101 M C 2.549 178.813 176.300 -0.061 0.000 1.064 101 M CA 2.676 57.948 55.300 -0.047 0.000 1.093 101 M CB -0.190 32.365 32.600 -0.075 0.000 1.401 101 M HN -0.370 7.840 8.290 -0.132 0.000 0.440 102 G N -1.877 106.895 108.800 -0.048 0.000 2.408 102 G HA2 -0.267 3.835 3.960 0.237 0.000 0.217 102 G HA3 -0.267 3.868 3.960 0.072 -0.132 0.217 102 G C 0.602 175.419 174.900 -0.139 0.000 1.150 102 G CA 1.341 46.467 45.100 0.043 0.000 0.776 102 G HN -0.075 8.027 8.290 -0.096 0.131 0.542 103 N N 1.001 119.528 118.700 -0.289 0.000 2.309 103 N HA -0.106 4.472 4.740 -0.271 0.000 0.182 103 N C 0.113 175.244 175.510 -0.633 0.000 1.018 103 N CA 0.361 53.139 53.050 -0.455 0.000 0.876 103 N CB 0.802 38.951 38.487 -0.563 0.000 0.972 103 N HN -0.627 7.490 8.380 -0.252 0.111 0.434 104 G N -2.916 105.458 108.800 -0.710 0.000 2.756 104 G HA2 -0.261 3.512 3.960 -0.312 0.000 0.151 104 G HA3 -0.261 3.445 3.960 -0.424 0.000 0.151 104 G C -2.139 172.468 174.900 -0.490 0.000 1.071 104 G CA -0.381 44.413 45.100 -0.509 0.000 0.881 104 G HN -0.826 6.943 8.290 -0.635 0.140 0.517 105 F N -0.661 119.259 119.950 -0.050 0.000 2.577 105 F HA 0.379 4.882 4.527 -0.040 0.000 0.318 105 F C -2.042 173.729 175.800 -0.049 0.000 1.065 105 F CA -2.637 55.335 58.000 -0.046 0.000 0.929 105 F CB 3.323 42.296 39.000 -0.045 0.000 1.237 105 F HN -1.040 7.127 8.300 -0.221 0.000 0.468 106 A N -0.683 122.249 122.820 0.186 0.000 2.295 106 A HA 0.572 4.933 4.320 0.068 0.000 0.318 106 A C -1.464 176.178 177.584 0.098 0.000 1.134 106 A CA -2.199 49.906 52.037 0.114 0.000 0.827 106 A CB 2.677 21.770 19.000 0.155 0.000 1.136 106 A HN 0.567 8.849 8.150 0.220 0.000 0.493 107 G N -1.104 107.743 108.800 0.078 0.000 2.588 107 G HA2 0.472 4.645 3.960 0.028 0.000 0.312 107 G HA3 0.472 4.434 3.960 0.004 0.000 0.312 107 G C -1.924 173.018 174.900 0.071 0.000 1.257 107 G CA -1.329 43.797 45.100 0.042 0.000 0.994 107 G HN 0.016 8.355 8.290 0.082 0.000 0.498 108 C N 7.864 127.196 119.300 0.053 0.000 2.349 108 C HA 0.097 4.615 4.460 0.096 0.000 0.348 108 C C -0.983 173.959 174.990 -0.080 0.000 1.223 108 C CA -0.843 58.180 59.018 0.008 0.000 1.746 108 C CB 0.240 27.947 27.740 -0.056 0.000 2.360 108 C HN 0.556 8.808 8.230 0.037 0.000 0.533 109 V N 9.490 129.398 119.914 -0.010 0.000 2.539 109 V HA 0.485 4.862 4.120 0.079 -0.210 0.292 109 V C -0.860 175.283 176.094 0.083 0.000 1.045 109 V CA -0.742 61.606 62.300 0.079 0.000 0.945 109 V CB 1.364 33.328 31.823 0.235 0.000 0.993 109 V HN 0.820 8.942 8.190 0.056 0.102 0.464 110 H N 4.435 123.658 119.070 0.255 0.000 2.895 110 H HA 0.381 5.140 4.556 0.338 0.000 0.373 110 H C -0.682 174.848 175.328 0.337 0.000 1.174 110 H CA -1.951 54.266 56.048 0.282 0.000 1.144 110 H CB 4.883 34.738 29.762 0.155 0.000 1.793 110 H HN 0.805 9.121 8.280 0.242 0.109 0.551 111 F N 1.459 121.539 119.950 0.217 0.000 2.370 111 F HA 0.236 4.838 4.527 0.125 0.000 0.319 111 F C -0.832 174.999 175.800 0.051 0.000 1.129 111 F CA -2.344 55.735 58.000 0.132 0.000 1.109 111 F CB -0.401 38.684 39.000 0.142 0.000 1.262 111 F HN 0.164 8.871 8.300 0.680 0.000 0.534 112 P HA 0.089 4.486 4.420 -0.037 0.000 0.272 112 P C -1.618 175.816 177.300 0.223 0.000 1.240 112 P CA -0.142 62.991 63.100 0.056 0.000 0.791 112 P CB 0.965 32.664 31.700 -0.003 0.000 0.978 113 H N -3.194 115.904 119.070 0.048 0.000 2.475 113 H HA 0.224 4.809 4.556 0.049 0.000 0.276 113 H C 0.691 176.032 175.328 0.022 0.000 1.126 113 H CA -0.378 55.692 56.048 0.037 0.000 1.023 113 H CB 0.515 30.292 29.762 0.026 0.000 1.669 113 H HN 0.179 8.521 8.280 0.103 0.000 0.573 114 T N -1.850 112.780 114.554 0.126 0.000 2.967 114 T HA 0.007 4.394 4.350 0.061 0.000 0.238 114 T C 0.632 175.361 174.700 0.048 0.000 1.024 114 T CA 0.389 62.527 62.100 0.064 0.000 1.234 114 T CB 0.735 69.621 68.868 0.029 0.000 0.931 114 T HN -0.168 8.073 8.240 0.120 0.071 0.417 115 A N 3.639 126.486 122.820 0.044 0.000 2.271 115 A HA 0.282 4.618 4.320 0.025 0.000 0.288 115 A C -2.115 175.500 177.584 0.051 0.000 1.094 115 A CA -1.926 50.132 52.037 0.035 0.000 0.828 115 A CB -0.285 18.728 19.000 0.023 0.000 1.091 115 A HN -0.034 8.142 8.150 0.043 0.000 0.493 116 P HA 0.024 4.461 4.420 0.028 0.000 0.266 116 P C -1.701 175.633 177.300 0.056 0.000 1.419 116 P CA -0.093 63.028 63.100 0.035 0.000 1.112 116 P CB -1.314 30.397 31.700 0.019 0.000 1.438 117 C N 3.503 122.856 119.300 0.087 0.000 2.563 117 C HA 0.170 4.689 4.460 0.099 0.000 0.314 117 C C -1.058 173.983 174.990 0.085 0.000 1.199 117 C CA -1.868 57.225 59.018 0.126 0.000 1.564 117 C CB 3.309 31.193 27.740 0.240 0.000 2.173 117 C HN -0.141 8.143 8.230 0.090 0.000 0.485 118 E N 4.660 124.875 120.200 0.025 0.000 2.406 118 E HA -0.161 4.162 4.350 -0.046 0.000 0.247 118 E C -0.961 175.529 176.600 -0.184 0.000 1.160 118 E CA 0.585 56.945 56.400 -0.067 0.000 0.950 118 E CB -0.294 29.353 29.700 -0.089 0.000 0.993 118 E HN 0.254 8.639 8.360 0.043 0.000 0.472 119 V N 5.804 125.654 119.914 -0.107 0.000 2.557 119 V HA -0.321 3.742 4.120 -0.094 0.000 0.301 119 V C -1.041 174.909 176.094 -0.241 0.000 1.026 119 V CA 1.199 63.428 62.300 -0.118 0.000 1.137 119 V CB 0.443 32.271 31.823 0.009 0.000 0.917 119 V HN 0.152 8.312 8.190 -0.050 0.000 0.484 120 R N 4.221 124.475 120.500 -0.410 0.000 2.626 120 R HA 0.299 4.560 4.340 -0.131 0.000 0.274 120 R C -2.140 174.158 176.300 -0.003 0.000 1.031 120 R CA -1.742 54.189 56.100 -0.282 0.000 0.898 120 R CB 3.185 33.208 30.300 -0.463 0.000 1.222 120 R HN -0.160 7.783 8.270 -0.546 0.000 0.455 121 V N 3.237 123.231 119.914 0.134 0.000 2.398 121 V HA 0.486 5.056 4.120 0.448 -0.181 0.286 121 V C -2.002 174.177 176.094 0.143 0.000 1.026 121 V CA -1.337 61.137 62.300 0.291 0.000 0.868 121 V CB 1.878 33.952 31.823 0.418 0.000 0.982 121 V HN 0.364 8.591 8.190 0.062 0.000 0.443 122 L N 8.956 130.302 121.223 0.205 0.000 2.333 122 L HA 0.589 5.080 4.340 0.081 -0.103 0.280 122 L C -1.845 175.106 176.870 0.134 0.000 1.004 122 L CA -1.563 53.383 54.840 0.175 0.000 0.820 122 L CB 3.490 45.757 42.059 0.347 0.000 1.247 122 L HN -0.004 8.388 8.230 0.269 0.000 0.416 123 M N 5.037 124.683 119.600 0.077 0.000 2.274 123 M HA 0.608 5.367 4.480 0.163 -0.181 0.344 123 M C -1.568 174.749 176.300 0.029 0.000 1.161 123 M CA -1.541 53.838 55.300 0.131 0.000 1.126 123 M CB 1.775 34.538 32.600 0.272 0.000 1.522 123 M HN 0.830 9.127 8.290 0.013 0.000 0.461 124 L N 2.345 123.568 121.223 -0.001 0.000 2.362 124 L HA 0.539 4.707 4.340 -0.287 0.000 0.271 124 L C -2.501 174.348 176.870 -0.035 0.000 1.002 124 L CA -1.090 53.665 54.840 -0.142 0.000 0.818 124 L CB 4.025 45.965 42.059 -0.198 0.000 1.298 124 L HN 0.398 8.573 8.230 0.069 0.096 0.420 125 L N 3.267 124.473 121.223 -0.029 0.000 2.422 125 L HA 0.386 4.722 4.340 -0.007 0.000 0.264 125 L C -2.298 174.593 176.870 0.035 0.000 0.984 125 L CA -0.285 54.548 54.840 -0.012 0.000 0.819 125 L CB 4.975 46.986 42.059 -0.079 0.000 1.330 125 L HN 0.235 8.422 8.230 -0.073 0.000 0.410 126 Y N 4.279 124.436 120.300 -0.237 0.000 2.335 126 Y HA 0.327 4.325 4.550 -0.919 0.000 0.339 126 Y C -1.426 174.172 175.900 -0.505 0.000 0.987 126 Y CA -1.633 56.104 58.100 -0.606 0.000 1.140 126 Y CB 1.160 39.209 38.460 -0.685 0.000 1.173 126 Y HN 0.581 8.853 8.280 -0.014 0.000 0.486 127 S N 8.115 123.258 115.700 -0.928 0.000 2.411 127 S HA 0.247 4.363 4.470 -0.591 0.000 0.294 127 S C -0.650 173.312 174.600 -1.064 0.000 1.115 127 S CA -0.664 57.082 58.200 -0.756 0.000 1.071 127 S CB 0.316 63.282 63.200 -0.390 0.000 0.967 127 S HN 0.697 8.419 8.310 -0.814 0.100 0.488 128 S N 6.389 121.552 115.700 -0.895 0.000 2.645 128 S HA 0.065 4.041 4.470 -0.824 0.000 0.266 128 S C -0.320 174.079 174.600 -0.335 0.000 1.258 128 S CA -0.392 57.410 58.200 -0.664 0.000 0.990 128 S CB 1.092 64.022 63.200 -0.450 0.000 0.967 128 S HN 0.311 8.198 8.310 -0.705 0.000 0.556 129 K N 0.089 120.372 120.400 -0.196 0.000 3.349 129 K HA -0.254 4.022 4.320 -0.073 0.000 0.310 129 K C -0.496 176.046 176.600 -0.097 0.000 1.267 129 K CA 1.709 57.927 56.287 -0.114 0.000 0.920 129 K CB -0.632 31.800 32.500 -0.113 0.000 1.240 129 K HN 0.664 8.817 8.250 -0.162 0.000 0.453 130 K N -2.772 117.558 120.400 -0.118 0.000 2.611 130 K HA 0.032 4.329 4.320 -0.039 0.000 0.209 130 K C -1.000 175.593 176.600 -0.011 0.000 1.658 130 K CA 0.100 56.345 56.287 -0.070 0.000 1.080 130 K CB 2.029 34.469 32.500 -0.099 0.000 1.430 130 K HN -0.301 7.770 8.250 -0.174 0.074 0.596 131 K N -2.727 117.663 120.400 -0.016 0.000 3.239 131 K HA -0.383 4.116 4.320 0.298 0.000 0.270 131 K C -1.518 175.202 176.600 0.201 0.000 1.083 131 K CA 1.203 57.593 56.287 0.172 0.000 0.782 131 K CB -2.731 29.893 32.500 0.207 0.000 1.290 131 K HN -0.151 8.020 8.250 -0.132 0.000 0.474 132 I N -9.724 110.868 120.570 0.036 0.000 3.279 132 I HA 0.481 4.906 4.170 0.425 0.000 0.315 132 I C -2.614 173.475 176.117 -0.047 0.000 1.225 132 I CA -2.109 59.287 61.300 0.160 0.000 0.947 132 I CB 3.744 41.809 38.000 0.107 0.000 1.293 132 I HN -0.636 7.455 8.210 -0.198 0.000 0.468 133 F N -1.674 118.423 119.950 0.246 0.000 2.565 133 F HA 0.599 5.339 4.527 0.174 -0.109 0.313 133 F C -0.915 174.996 175.800 0.184 0.000 1.091 133 F CA -1.468 56.674 58.000 0.237 0.000 0.915 133 F CB 4.484 43.712 39.000 0.381 0.000 1.208 133 F HN -0.282 8.360 8.300 0.570 0.000 0.453 134 M N 1.523 121.254 119.600 0.218 0.000 2.253 134 M HA 0.639 5.441 4.480 0.234 -0.182 0.314 134 M C -0.837 175.493 176.300 0.050 0.000 1.019 134 M CA -0.990 54.400 55.300 0.149 0.000 0.932 134 M CB 3.545 36.175 32.600 0.050 0.000 1.606 134 M HN 0.725 9.104 8.290 0.148 0.000 0.430 135 G N 1.438 110.329 108.800 0.151 0.000 2.322 135 G HA2 0.570 4.511 3.960 -0.248 0.000 0.309 135 G HA3 0.570 4.729 3.960 0.331 0.000 0.309 135 G C -2.186 172.781 174.900 0.112 0.000 1.121 135 G CA -1.196 43.931 45.100 0.044 0.000 0.886 135 G HN 0.287 8.658 8.290 0.321 0.112 0.447 136 L N 6.592 127.850 121.223 0.059 0.000 2.272 136 L HA 0.449 5.039 4.340 0.036 -0.228 0.289 136 L C -0.838 176.027 176.870 -0.008 0.000 1.032 136 L CA -1.041 53.825 54.840 0.042 0.000 0.810 136 L CB 1.835 43.954 42.059 0.099 0.000 1.205 136 L HN 0.693 8.823 8.230 0.019 0.112 0.422 137 I N 3.376 123.915 120.570 -0.052 0.000 2.442 137 I HA 0.461 4.593 4.170 -0.063 0.000 0.279 137 I C -1.814 174.107 176.117 -0.328 0.000 1.081 137 I CA -3.078 58.163 61.300 -0.098 0.000 1.197 137 I CB 1.267 39.283 38.000 0.026 0.000 1.394 137 I HN 0.069 8.136 8.210 -0.048 0.115 0.488 138 P HA 0.119 4.135 4.420 -0.673 0.000 0.271 138 P C -0.326 176.746 177.300 -0.381 0.000 1.220 138 P CA -0.806 61.958 63.100 -0.560 0.000 0.768 138 P CB 0.222 31.463 31.700 -0.764 0.000 0.848 139 Y N 2.279 122.518 120.300 -0.102 0.000 2.114 139 Y HA -0.350 4.165 4.550 -0.059 0.000 0.284 139 Y C 1.143 177.008 175.900 -0.057 0.000 1.143 139 Y CA 2.684 60.745 58.100 -0.064 0.000 1.135 139 Y CB -0.281 38.154 38.460 -0.041 0.000 0.980 139 Y HN 0.036 7.799 8.280 -0.861 0.000 0.499 140 D N -1.711 118.746 120.400 0.095 0.000 2.374 140 D HA 0.050 4.733 4.640 0.072 0.000 0.240 140 D C 0.207 176.537 176.300 0.049 0.000 1.229 140 D CA 0.308 54.348 54.000 0.067 0.000 0.895 140 D CB -0.583 40.264 40.800 0.079 0.000 1.046 140 D HN -0.217 8.207 8.370 0.090 0.000 0.498 141 Q N 5.234 125.066 119.800 0.054 0.000 2.163 141 Q HA -0.173 4.240 4.340 0.121 0.000 0.198 141 Q C 1.189 177.271 176.000 0.137 0.000 0.954 141 Q CA 2.451 58.312 55.803 0.097 0.000 0.851 141 Q CB -0.097 28.674 28.738 0.056 0.000 0.928 141 Q HN -0.073 8.223 8.270 0.043 0.000 0.459 142 S N 0.977 116.726 115.700 0.082 0.000 2.368 142 S HA -0.235 4.270 4.470 0.059 0.000 0.225 142 S C 2.175 176.821 174.600 0.076 0.000 1.030 142 S CA 2.503 60.742 58.200 0.065 0.000 0.999 142 S CB -0.890 62.332 63.200 0.037 0.000 0.844 142 S HN 0.286 8.632 8.310 0.061 0.000 0.459 143 G N -0.607 108.246 108.800 0.088 0.000 2.484 143 G HA2 -0.117 3.874 3.960 0.053 0.000 0.218 143 G HA3 -0.117 3.890 3.960 0.079 0.000 0.218 143 G C 1.193 176.162 174.900 0.115 0.000 1.130 143 G CA 1.196 46.346 45.100 0.082 0.000 0.784 143 G HN 0.320 8.662 8.290 0.086 0.000 0.543 144 F N 3.241 123.175 119.950 -0.028 0.000 2.053 144 F HA -0.144 4.326 4.527 -0.094 0.000 0.292 144 F C 1.090 176.880 175.800 -0.017 0.000 1.125 144 F CA 1.737 59.702 58.000 -0.058 0.000 1.193 144 F CB 0.558 39.510 39.000 -0.080 0.000 0.996 144 F HN -0.896 7.412 8.300 0.256 0.146 0.470 145 V N -1.048 118.914 119.914 0.079 0.000 2.252 145 V HA -0.661 3.435 4.120 -0.039 0.000 0.249 145 V C 1.877 177.940 176.094 -0.052 0.000 1.056 145 V CA 4.903 67.213 62.300 0.016 0.000 1.022 145 V CB -0.832 31.061 31.823 0.117 0.000 0.641 145 V HN -0.053 8.286 8.190 0.249 0.000 0.445 146 N N -0.802 117.888 118.700 -0.017 0.000 2.094 146 N HA -0.313 4.418 4.740 -0.014 0.000 0.191 146 N C 2.285 177.761 175.510 -0.056 0.000 1.023 146 N CA 3.463 56.500 53.050 -0.022 0.000 0.857 146 N CB -0.462 38.025 38.487 -0.001 0.000 1.013 146 N HN -0.483 7.908 8.380 0.019 0.000 0.426 147 G N -1.513 107.231 108.800 -0.094 0.000 2.403 147 G HA2 -0.177 3.743 3.960 -0.067 0.000 0.216 147 G HA3 -0.177 3.708 3.960 -0.126 0.000 0.216 147 G C 1.586 176.384 174.900 -0.171 0.000 1.154 147 G CA 1.602 46.632 45.100 -0.116 0.000 0.784 147 G HN -0.758 7.384 8.290 -0.091 0.094 0.538 148 I N 1.587 121.986 120.570 -0.285 0.000 2.394 148 I HA -0.243 3.767 4.170 -0.266 0.000 0.251 148 I C 1.075 177.111 176.117 -0.136 0.000 1.136 148 I CA 2.068 63.200 61.300 -0.279 0.000 1.425 148 I CB -0.752 37.003 38.000 -0.409 0.000 1.079 148 I HN 0.109 8.026 8.210 -0.344 0.087 0.425 149 R N -2.724 117.721 120.500 -0.093 0.000 2.173 149 R HA -0.045 4.268 4.340 -0.044 0.000 0.208 149 R C 1.525 177.803 176.300 -0.037 0.000 1.035 149 R CA 1.792 57.864 56.100 -0.047 0.000 1.004 149 R CB -0.139 30.149 30.300 -0.020 0.000 0.917 149 R HN -0.023 8.163 8.270 -0.102 0.023 0.462 150 Q N -0.345 119.430 119.800 -0.041 0.000 2.354 150 Q HA -0.091 4.242 4.340 -0.013 0.000 0.203 150 Q C 1.786 177.776 176.000 -0.017 0.000 0.933 150 Q CA 2.041 57.830 55.803 -0.022 0.000 0.901 150 Q CB 0.636 29.364 28.738 -0.018 0.000 1.007 150 Q HN -0.367 7.769 8.270 -0.057 0.099 0.495 151 V N -0.401 119.493 119.914 -0.034 0.000 2.594 151 V HA -0.365 3.755 4.120 0.001 0.000 0.253 151 V C 0.067 176.155 176.094 -0.009 0.000 1.069 151 V CA 3.358 65.647 62.300 -0.018 0.000 1.082 151 V CB 0.159 31.961 31.823 -0.035 0.000 0.680 151 V HN -0.202 7.922 8.190 -0.057 0.032 0.469 152 I N -5.658 114.892 120.570 -0.034 0.000 2.876 152 I HA -0.157 3.950 4.170 -0.105 0.000 0.264 152 I C 1.587 177.711 176.117 0.011 0.000 1.204 152 I CA 1.362 62.630 61.300 -0.054 0.000 1.485 152 I CB -0.055 37.898 38.000 -0.079 0.000 1.103 152 I HN -0.600 7.558 8.210 -0.041 0.027 0.446 153 T N -0.502 114.062 114.554 0.018 0.000 3.023 153 T HA -0.207 4.164 4.350 0.035 0.000 0.266 153 T C 1.759 176.490 174.700 0.052 0.000 1.093 153 T CA 2.839 64.958 62.100 0.032 0.000 1.129 153 T CB -0.230 68.647 68.868 0.016 0.000 0.899 153 T HN -0.741 7.344 8.240 0.003 0.157 0.491 154 N N 0.007 118.742 118.700 0.059 0.000 2.314 154 N HA 0.014 4.782 4.740 0.046 0.000 0.200 154 N C 0.254 175.826 175.510 0.104 0.000 1.135 154 N CA -0.666 52.421 53.050 0.062 0.000 0.835 154 N CB -0.371 38.143 38.487 0.045 0.000 0.989 154 N HN -0.531 7.848 8.380 0.049 0.031 0.478 155 H N 0.687 119.758 119.070 0.001 0.000 2.421 155 H HA -0.241 4.318 4.556 0.005 0.000 0.298 155 H C 0.836 176.166 175.328 0.004 0.000 1.087 155 H CA 2.406 58.456 56.048 0.003 0.000 1.330 155 H CB 0.440 30.203 29.762 0.001 0.000 1.388 155 H HN -0.766 7.436 8.280 0.191 0.192 0.526 156 K N -2.107 118.311 120.400 0.030 0.000 2.020 156 K HA -0.270 4.014 4.320 -0.060 0.000 0.212 156 K C 0.623 177.192 176.600 -0.052 0.000 1.050 156 K CA 1.192 57.461 56.287 -0.029 0.000 0.929 156 K CB 0.058 32.561 32.500 0.004 0.000 0.714 156 K HN -0.252 8.030 8.250 0.087 0.020 0.443 157 Q N -1.418 118.369 119.800 -0.022 0.000 2.369 157 Q HA -0.158 4.170 4.340 -0.019 0.000 0.295 157 Q C -1.266 174.708 176.000 -0.043 0.000 1.075 157 Q CA 1.072 56.862 55.803 -0.021 0.000 0.941 157 Q CB 0.715 29.452 28.738 -0.001 0.000 1.260 157 Q HN -0.087 8.184 8.270 0.002 0.000 0.417 158 V N -2.357 117.536 119.914 -0.035 0.000 3.182 158 V HA 0.394 4.486 4.120 -0.046 0.000 0.308 158 V C -1.385 174.696 176.094 -0.020 0.000 1.240 158 V CA -0.962 61.314 62.300 -0.039 0.000 1.063 158 V CB 1.982 33.774 31.823 -0.051 0.000 1.076 158 V HN -0.133 8.042 8.190 -0.025 0.000 0.446 159 Q N 0.175 119.965 119.800 -0.017 0.000 2.776 159 Q HA 0.278 4.613 4.340 -0.009 0.000 0.289 159 Q C -2.209 173.787 176.000 -0.007 0.000 0.912 159 Q CA -0.284 55.513 55.803 -0.009 0.000 0.789 159 Q CB 3.049 31.785 28.738 -0.003 0.000 1.498 159 Q HN 0.173 8.429 8.270 -0.022 0.000 0.408 160 L N 0.908 122.129 121.223 -0.004 0.000 2.410 160 L HA 0.454 4.792 4.340 -0.003 0.000 0.270 160 L C -0.251 176.619 176.870 -0.000 0.000 0.983 160 L CA 0.455 55.293 54.840 -0.003 0.000 0.822 160 L CB 1.145 43.202 42.059 -0.004 0.000 1.285 160 L HN 0.178 8.406 8.230 -0.003 0.000 0.409 161 E N 0.000 120.200 120.200 0.001 0.000 2.725 161 E HA 0.000 4.352 4.350 0.003 0.000 0.291 161 E CA 0.000 56.401 56.400 0.002 0.000 0.976 161 E CB 0.000 29.701 29.700 0.002 0.000 0.812 161 E HN 0.000 8.360 8.360 0.001 0.000 0.440