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 1slc_1_B DATA FIRST_RESID 1 DATA SEQUENCE ACGLVASNLN LKPGECLRVR GEVAADAKSF LLNLGKDDNN LCLHFNPRFN DATA SEQUENCE AHGDVNTIVC NSKDAGAWGA EQRESAFPFQ PGSVVEVCIS FNQTDLTIKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYL SAGGDFKIKC VAFE 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 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1 A C 0.000 177.661 177.584 0.128 0.000 1.274 1 A CA 0.000 52.121 52.037 0.141 0.000 0.836 1 A CB 0.000 19.103 19.000 0.172 0.000 0.831 2 C N -1.422 117.962 119.300 0.140 0.000 0.168 2 C HA 0.462 4.921 4.460 -0.002 0.000 0.017 2 C C 0.887 175.940 174.990 0.104 0.000 0.171 2 C CA 0.700 59.792 59.018 0.124 0.000 0.499 2 C CB -1.235 26.578 27.740 0.122 0.000 3.212 2 C HN 3.150 11.380 8.230 0.000 0.000 1.118 3 G N 2.575 111.430 108.800 0.092 0.000 2.929 3 G HA2 0.610 4.569 3.960 -0.002 0.000 0.123 3 G HA3 0.610 4.569 3.960 -0.002 0.000 0.123 3 G C -0.576 174.361 174.900 0.062 0.000 1.212 3 G CA -0.165 44.982 45.100 0.078 0.000 1.238 3 G HN 2.128 10.418 8.290 0.000 0.000 0.617 4 L N 1.326 122.583 121.223 0.056 0.000 2.578 4 L HA 0.500 4.839 4.340 -0.002 0.000 0.279 4 L C -0.485 176.390 176.870 0.008 0.000 1.227 4 L CA 0.251 55.113 54.840 0.036 0.000 0.900 4 L CB 0.661 42.743 42.059 0.039 0.000 1.144 4 L HN 0.264 8.494 8.230 0.000 0.000 0.496 5 V N 5.172 125.082 119.914 -0.006 0.000 2.577 5 V HA 0.820 4.939 4.120 -0.002 0.000 0.303 5 V C -0.193 175.871 176.094 -0.050 0.000 1.042 5 V CA -0.144 62.116 62.300 -0.066 0.000 0.872 5 V CB 1.387 33.222 31.823 0.021 0.000 0.998 5 V HN 1.058 9.248 8.190 0.000 0.000 0.423 6 A N 3.475 126.223 122.820 -0.120 0.000 2.343 6 A HA 0.895 5.214 4.320 -0.002 0.000 0.308 6 A C -0.283 177.296 177.584 -0.008 0.000 1.092 6 A CA -0.381 51.641 52.037 -0.024 0.000 0.751 6 A CB 1.681 20.699 19.000 0.030 0.000 1.203 6 A HN 0.688 8.838 8.150 0.000 0.000 0.452 7 S N 0.681 116.420 115.700 0.065 0.000 2.739 7 S HA 0.577 5.046 4.470 -0.002 0.000 0.306 7 S C 0.646 175.288 174.600 0.069 0.000 1.115 7 S CA -0.353 57.917 58.200 0.117 0.000 0.985 7 S CB 0.992 64.276 63.200 0.139 0.000 1.133 7 S HN 1.049 9.359 8.310 0.000 0.000 0.541 8 N N -0.389 118.352 118.700 0.069 0.000 2.714 8 N HA -0.145 4.594 4.740 -0.002 0.000 0.250 8 N C 0.330 175.842 175.510 0.003 0.000 1.117 8 N CA 0.253 53.322 53.050 0.031 0.000 0.719 8 N CB -1.378 37.117 38.487 0.013 0.000 1.081 8 N HN 0.433 8.813 8.380 0.000 0.000 0.557 9 L N 0.960 122.201 121.223 0.029 0.000 2.012 9 L HA -0.019 4.320 4.340 -0.002 0.000 0.210 9 L C 1.498 178.368 176.870 -0.000 0.000 1.073 9 L CA 2.051 56.899 54.840 0.015 0.000 0.748 9 L CB -0.624 41.508 42.059 0.123 0.000 0.891 9 L HN 0.602 8.832 8.230 0.000 0.000 0.431 10 N N -0.116 118.609 118.700 0.042 0.000 2.725 10 N HA -0.235 4.504 4.740 -0.002 0.000 0.251 10 N C -0.256 175.308 175.510 0.091 0.000 1.031 10 N CA -0.118 52.964 53.050 0.053 0.000 0.720 10 N CB -0.689 37.809 38.487 0.019 0.000 0.930 10 N HN 0.087 8.467 8.380 0.000 0.000 0.543 11 L N 1.497 122.806 121.223 0.143 0.000 2.349 11 L HA 0.350 4.689 4.340 -0.002 0.000 0.275 11 L C 0.125 177.198 176.870 0.339 0.000 1.115 11 L CA 0.578 55.553 54.840 0.226 0.000 0.820 11 L CB 0.916 43.113 42.059 0.231 0.000 1.135 11 L HN 0.054 8.284 8.230 0.000 0.000 0.445 12 K N 4.786 125.368 120.400 0.304 0.000 2.350 12 K HA 0.549 4.868 4.320 -0.002 0.000 0.241 12 K C -2.531 174.055 176.600 -0.023 0.000 0.994 12 K CA -1.953 54.458 56.287 0.207 0.000 0.839 12 K CB 1.453 33.998 32.500 0.076 0.000 1.244 12 K HN 0.335 8.585 8.250 0.000 0.000 0.443 13 P HA -0.088 4.332 4.420 0.000 0.000 0.262 13 P C 0.444 177.597 177.300 -0.244 0.000 1.182 13 P CA 1.251 63.969 63.100 -0.636 0.000 0.761 13 P CB 0.427 31.793 31.700 -0.556 0.000 0.795 14 G N 2.398 111.095 108.800 -0.170 0.000 2.349 14 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.213 14 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.213 14 G C -0.094 174.801 174.900 -0.008 0.000 1.044 14 G CA -0.402 44.656 45.100 -0.071 0.000 0.633 14 G HN 0.544 8.834 8.290 0.000 0.000 0.506 15 E N 0.955 121.174 120.200 0.031 0.000 2.331 15 E HA 0.501 4.850 4.350 -0.002 0.000 0.272 15 E C 0.551 177.219 176.600 0.114 0.000 1.036 15 E CA -0.071 56.380 56.400 0.084 0.000 0.864 15 E CB 1.500 31.275 29.700 0.125 0.000 1.035 15 E HN 0.782 9.142 8.360 0.000 0.000 0.408 16 C N 3.130 122.479 119.300 0.082 0.000 2.493 16 C HA 0.633 5.092 4.460 -0.002 0.000 0.326 16 C C -0.413 174.587 174.990 0.016 0.000 1.200 16 C CA -1.073 57.977 59.018 0.053 0.000 1.739 16 C CB 0.477 28.222 27.740 0.008 0.000 2.300 16 C HN 0.703 8.933 8.230 0.000 0.000 0.500 17 L N 4.177 125.381 121.223 -0.032 0.000 2.295 17 L HA 0.638 4.977 4.340 -0.002 0.000 0.285 17 L C -0.211 176.563 176.870 -0.161 0.000 1.035 17 L CA 0.033 54.787 54.840 -0.143 0.000 0.806 17 L CB 1.163 43.149 42.059 -0.122 0.000 1.214 17 L HN 1.086 9.316 8.230 0.000 0.000 0.426 18 R N 4.109 124.481 120.500 -0.213 0.000 2.621 18 R HA 0.723 5.062 4.340 -0.002 0.000 0.292 18 R C -2.020 174.198 176.300 -0.136 0.000 0.969 18 R CA -0.556 55.459 56.100 -0.141 0.000 0.887 18 R CB 2.109 32.346 30.300 -0.105 0.000 1.180 18 R HN 0.513 8.783 8.270 0.000 0.000 0.450 19 V N 4.567 124.449 119.914 -0.053 0.000 2.623 19 V HA 0.502 4.621 4.120 -0.002 0.000 0.304 19 V C -0.738 175.417 176.094 0.103 0.000 1.054 19 V CA -0.822 61.490 62.300 0.021 0.000 0.882 19 V CB 1.876 33.749 31.823 0.083 0.000 1.002 19 V HN 0.768 8.958 8.190 0.000 0.000 0.424 20 R N 2.737 123.283 120.500 0.076 0.000 2.599 20 R HA 0.842 5.181 4.340 -0.002 0.000 0.295 20 R C -0.289 175.992 176.300 -0.032 0.000 0.963 20 R CA -0.075 56.066 56.100 0.067 0.000 0.883 20 R CB 2.155 32.460 30.300 0.009 0.000 1.171 20 R HN 0.950 9.220 8.270 0.000 0.000 0.450 21 G N 1.921 110.643 108.800 -0.130 0.000 2.608 21 G HA2 0.285 4.244 3.960 -0.002 0.000 0.291 21 G HA3 0.285 4.244 3.960 -0.002 0.000 0.291 21 G C -1.773 172.788 174.900 -0.566 0.000 1.425 21 G CA -0.902 43.814 45.100 -0.640 0.000 0.787 21 G HN 0.653 8.943 8.290 0.000 0.000 0.484 22 E N -0.446 119.380 120.200 -0.623 0.000 2.171 22 E HA 0.617 4.966 4.350 -0.002 0.000 0.271 22 E C -0.678 175.715 176.600 -0.344 0.000 0.916 22 E CA -0.877 55.321 56.400 -0.336 0.000 0.774 22 E CB 2.356 31.932 29.700 -0.207 0.000 1.128 22 E HN 0.253 8.613 8.360 0.000 0.000 0.403 23 V N 2.136 121.969 119.914 -0.134 0.000 2.649 23 V HA 0.383 4.502 4.120 -0.002 0.000 0.292 23 V C 0.769 176.803 176.094 -0.101 0.000 1.055 23 V CA -0.393 61.869 62.300 -0.063 0.000 1.023 23 V CB 1.030 32.890 31.823 0.061 0.000 0.992 23 V HN 0.914 9.104 8.190 0.000 0.000 0.480 24 A N 3.572 126.330 122.820 -0.104 0.000 2.466 24 A HA 0.523 4.842 4.320 -0.002 0.000 0.238 24 A C 1.612 179.109 177.584 -0.145 0.000 1.074 24 A CA 0.382 52.354 52.037 -0.108 0.000 0.774 24 A CB 0.091 19.044 19.000 -0.078 0.000 1.015 24 A HN 1.376 9.526 8.150 0.000 0.000 0.498 25 A N 0.394 123.150 122.820 -0.106 0.000 1.940 25 A HA -0.102 4.217 4.320 -0.002 0.000 0.219 25 A C 1.303 178.813 177.584 -0.123 0.000 1.176 25 A CA 2.096 54.074 52.037 -0.098 0.000 0.631 25 A CB -0.157 18.805 19.000 -0.064 0.000 0.814 25 A HN 0.740 8.890 8.150 0.000 0.000 0.446 26 D N -0.799 119.528 120.400 -0.121 0.000 2.696 26 D HA 0.441 5.080 4.640 -0.002 0.000 0.269 26 D C -0.033 176.176 176.300 -0.152 0.000 1.319 26 D CA 0.257 54.186 54.000 -0.118 0.000 0.826 26 D CB 0.182 40.943 40.800 -0.065 0.000 1.086 26 D HN 0.368 8.738 8.370 0.000 0.000 0.481 27 A N 0.812 123.475 122.820 -0.262 0.000 2.566 27 A HA -0.019 4.300 4.320 -0.002 0.000 0.245 27 A C 1.341 178.810 177.584 -0.191 0.000 1.056 27 A CA 0.464 52.344 52.037 -0.262 0.000 0.757 27 A CB 0.388 19.140 19.000 -0.414 0.000 0.979 27 A HN 0.159 8.309 8.150 0.000 0.000 0.508 28 K N 0.908 121.326 120.400 0.031 0.000 2.323 28 K HA 0.110 4.429 4.320 -0.002 0.000 0.197 28 K C 0.185 176.956 176.600 0.285 0.000 1.043 28 K CA 1.096 57.459 56.287 0.127 0.000 0.997 28 K CB 0.041 32.561 32.500 0.034 0.000 0.807 28 K HN 0.994 9.244 8.250 0.000 0.000 0.497 29 S N -0.454 115.442 115.700 0.327 0.000 2.710 29 S HA 0.394 4.863 4.470 -0.002 0.000 0.274 29 S C -1.366 173.414 174.600 0.300 0.000 1.029 29 S CA -1.322 57.059 58.200 0.302 0.000 0.864 29 S CB 0.351 63.584 63.200 0.055 0.000 1.103 29 S HN 0.199 8.509 8.310 0.000 0.000 0.460 30 F N 0.197 120.128 119.950 -0.032 0.000 2.662 30 F HA 0.934 5.461 4.527 0.000 0.000 0.312 30 F C -1.837 173.817 175.800 -0.243 0.000 1.113 30 F CA -1.304 56.640 58.000 -0.093 0.000 0.951 30 F CB 0.896 39.848 39.000 -0.081 0.000 1.344 30 F HN 0.908 9.208 8.300 0.000 0.000 0.462 31 L N 0.566 121.732 121.223 -0.095 0.000 2.469 31 L HA 0.857 5.196 4.340 -0.002 0.000 0.256 31 L C -2.119 174.743 176.870 -0.013 0.000 1.006 31 L CA -1.050 53.637 54.840 -0.255 0.000 0.832 31 L CB 2.366 44.340 42.059 -0.143 0.000 1.421 31 L HN 0.823 9.053 8.230 0.000 0.000 0.410 32 L N 1.844 123.068 121.223 0.001 0.000 2.436 32 L HA 0.629 4.968 4.340 -0.002 0.000 0.268 32 L C -1.174 175.759 176.870 0.105 0.000 0.974 32 L CA -0.558 54.342 54.840 0.100 0.000 0.826 32 L CB 2.156 44.303 42.059 0.147 0.000 1.291 32 L HN 0.656 8.886 8.230 0.000 0.000 0.406 33 N N 3.486 122.259 118.700 0.121 0.000 2.354 33 N HA 0.696 5.435 4.740 -0.002 0.000 0.287 33 N C -1.335 174.246 175.510 0.117 0.000 1.016 33 N CA -0.449 52.712 53.050 0.187 0.000 0.871 33 N CB 2.651 41.316 38.487 0.298 0.000 1.299 33 N HN 0.283 8.663 8.380 0.000 0.000 0.482 34 L N 1.027 122.321 121.223 0.118 0.000 2.365 34 L HA 0.895 5.234 4.340 -0.002 0.000 0.273 34 L C 0.860 177.800 176.870 0.116 0.000 1.000 34 L CA -0.285 54.597 54.840 0.069 0.000 0.819 34 L CB 1.960 44.003 42.059 -0.028 0.000 1.284 34 L HN 0.711 8.941 8.230 0.000 0.000 0.418 35 G N 1.449 110.334 108.800 0.142 0.000 2.427 35 G HA2 0.221 4.180 3.960 -0.002 0.000 0.306 35 G HA3 0.221 4.180 3.960 -0.002 0.000 0.306 35 G C -0.339 174.615 174.900 0.091 0.000 1.280 35 G CA 0.023 45.184 45.100 0.101 0.000 0.837 35 G HN 0.558 8.848 8.290 0.000 0.000 0.482 36 K N -0.716 119.702 120.400 0.030 0.000 2.314 36 K HA 0.304 4.623 4.320 -0.002 0.000 0.198 36 K C 0.282 176.863 176.600 -0.032 0.000 1.045 36 K CA 1.654 57.950 56.287 0.014 0.000 0.988 36 K CB 0.047 32.545 32.500 -0.004 0.000 0.783 36 K HN 0.643 8.893 8.250 0.000 0.000 0.484 37 D N -1.523 118.785 120.400 -0.153 0.000 2.827 37 D HA -0.052 4.587 4.640 -0.002 0.000 0.336 37 D C -0.344 175.521 176.300 -0.726 0.000 1.374 37 D CA -0.584 53.123 54.000 -0.487 0.000 0.794 37 D CB 0.194 40.814 40.800 -0.301 0.000 1.364 37 D HN -0.087 8.283 8.370 0.000 0.000 0.464 38 D N -1.067 118.759 120.400 -0.957 0.000 2.228 38 D HA -0.136 4.503 4.640 -0.002 0.000 0.203 38 D C 0.751 176.880 176.300 -0.285 0.000 0.988 38 D CA 1.774 55.424 54.000 -0.584 0.000 0.864 38 D CB -0.057 40.523 40.800 -0.367 0.000 0.928 38 D HN 0.416 8.786 8.370 0.000 0.000 0.469 39 N N -1.537 117.006 118.700 -0.262 0.000 2.250 39 N HA 0.125 4.864 4.740 -0.002 0.000 0.190 39 N C -0.728 174.665 175.510 -0.195 0.000 1.116 39 N CA -0.147 52.769 53.050 -0.224 0.000 0.881 39 N CB 0.527 38.903 38.487 -0.186 0.000 1.006 39 N HN -0.018 8.362 8.380 0.000 0.000 0.491 40 N N 0.833 119.440 118.700 -0.155 0.000 2.776 40 N HA 0.294 5.033 4.740 -0.002 0.000 0.245 40 N C -1.610 173.876 175.510 -0.039 0.000 1.121 40 N CA -0.178 52.818 53.050 -0.091 0.000 0.852 40 N CB 1.103 39.548 38.487 -0.069 0.000 1.142 40 N HN 0.000 8.380 8.380 0.000 0.000 0.514 41 L N 1.067 122.284 121.223 -0.011 0.000 2.272 41 L HA 0.344 4.683 4.340 -0.002 0.000 0.289 41 L C 1.283 178.230 176.870 0.128 0.000 1.032 41 L CA -0.901 53.987 54.840 0.081 0.000 0.810 41 L CB 1.125 43.257 42.059 0.122 0.000 1.205 41 L HN 0.639 8.869 8.230 0.000 0.000 0.422 42 C N 2.157 121.527 119.300 0.117 0.000 2.562 42 C HA 0.413 4.872 4.460 -0.002 0.000 0.266 42 C C 0.272 175.423 174.990 0.267 0.000 1.382 42 C CA -0.290 58.820 59.018 0.153 0.000 1.742 42 C CB -0.863 26.913 27.740 0.062 0.000 1.812 42 C HN 0.673 8.903 8.230 0.000 0.000 0.559 43 L N 0.447 121.803 121.223 0.221 0.000 2.676 43 L HA 0.460 4.799 4.340 -0.002 0.000 0.262 43 L C -1.331 175.657 176.870 0.196 0.000 0.932 43 L CA -0.404 54.546 54.840 0.183 0.000 0.932 43 L CB 0.878 42.995 42.059 0.096 0.000 1.355 43 L HN 0.408 8.638 8.230 0.000 0.000 0.421 44 H N 4.888 124.010 119.070 0.087 0.000 2.638 44 H HA 0.521 5.076 4.556 -0.001 0.000 0.303 44 H C -1.904 173.434 175.328 0.017 0.000 1.034 44 H CA -0.502 55.627 56.048 0.134 0.000 1.225 44 H CB 0.881 30.820 29.762 0.294 0.000 1.394 44 H HN 0.515 8.795 8.280 0.000 0.000 0.477 45 F N 5.737 125.430 119.950 -0.427 0.000 2.361 45 F HA 0.351 4.876 4.527 -0.002 0.000 0.364 45 F C -0.848 174.557 175.800 -0.660 0.000 1.120 45 F CA -0.602 57.132 58.000 -0.445 0.000 1.102 45 F CB 0.537 39.375 39.000 -0.271 0.000 1.183 45 F HN 0.715 9.015 8.300 0.000 0.000 0.476 46 N N 7.821 125.911 118.700 -1.017 0.000 2.609 46 N HA 0.367 5.106 4.740 -0.002 0.000 0.268 46 N C -3.090 171.874 175.510 -0.909 0.000 1.106 46 N CA -1.796 50.665 53.050 -0.982 0.000 0.823 46 N CB 1.645 39.689 38.487 -0.739 0.000 1.263 46 N HN 0.203 8.583 8.380 0.000 0.000 0.533 47 P HA 0.191 4.611 4.420 0.000 0.000 0.281 47 P C -1.082 175.880 177.300 -0.562 0.000 1.286 47 P CA 0.004 62.535 63.100 -0.947 0.000 0.772 47 P CB 0.462 31.099 31.700 -1.772 0.000 0.862 48 R N 3.642 123.963 120.500 -0.299 0.000 2.310 48 R HA 0.336 4.675 4.340 -0.002 0.000 0.324 48 R C 0.266 176.417 176.300 -0.248 0.000 0.955 48 R CA -0.488 55.490 56.100 -0.204 0.000 0.830 48 R CB 0.690 30.889 30.300 -0.169 0.000 1.154 48 R HN 0.387 8.657 8.270 0.000 0.000 0.458 49 F N 1.081 121.052 119.950 0.035 0.000 2.163 49 F HA -0.026 4.499 4.527 -0.003 0.000 0.297 49 F C 1.163 176.908 175.800 -0.091 0.000 1.094 49 F CA 0.882 58.892 58.000 0.015 0.000 1.290 49 F CB 0.270 39.353 39.000 0.138 0.000 1.017 49 F HN 0.484 8.784 8.300 0.000 0.000 0.483 50 N N -0.179 118.587 118.700 0.111 0.000 2.932 50 N HA 0.472 5.211 4.740 -0.002 0.000 0.242 50 N C -1.818 173.658 175.510 -0.056 0.000 1.351 50 N CA -0.031 53.021 53.050 0.004 0.000 0.785 50 N CB 0.475 38.978 38.487 0.026 0.000 1.501 50 N HN 0.072 8.452 8.380 0.000 0.000 0.584 51 A N 2.198 124.942 122.820 -0.127 0.000 2.582 51 A HA 0.469 4.788 4.320 -0.002 0.000 0.297 51 A C -0.364 177.059 177.584 -0.269 0.000 1.059 51 A CA -0.417 51.444 52.037 -0.294 0.000 0.705 51 A CB 0.648 19.413 19.000 -0.392 0.000 1.279 51 A HN 0.745 8.895 8.150 0.000 0.000 0.404 52 H N 0.616 119.659 119.070 -0.045 0.000 2.791 52 H HA -0.214 4.341 4.556 -0.002 0.000 0.302 52 H C 1.480 176.770 175.328 -0.064 0.000 1.198 52 H CA 1.947 57.959 56.048 -0.058 0.000 1.145 52 H CB -1.546 28.168 29.762 -0.081 0.000 1.385 52 H HN 2.593 10.873 8.280 0.000 0.000 0.409 53 G N -0.366 108.440 108.800 0.009 0.000 2.189 53 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.267 53 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.267 53 G C -0.100 174.775 174.900 -0.041 0.000 0.975 53 G CA 0.735 45.826 45.100 -0.015 0.000 0.644 53 G HN 0.593 8.883 8.290 0.000 0.000 0.537 54 D N -0.713 119.653 120.400 -0.056 0.000 2.163 54 D HA 0.607 5.246 4.640 -0.002 0.000 0.248 54 D C -0.109 176.111 176.300 -0.134 0.000 1.035 54 D CA -0.264 53.675 54.000 -0.101 0.000 0.872 54 D CB 2.229 42.961 40.800 -0.113 0.000 1.183 54 D HN 0.127 8.497 8.370 0.000 0.000 0.445 55 V N 2.905 122.715 119.914 -0.173 0.000 2.487 55 V HA 0.284 4.403 4.120 -0.002 0.000 0.298 55 V C -0.210 175.657 176.094 -0.378 0.000 1.028 55 V CA -0.982 61.197 62.300 -0.201 0.000 0.860 55 V CB 1.221 32.966 31.823 -0.130 0.000 0.991 55 V HN 0.745 8.935 8.190 0.000 0.000 0.427 56 N N 2.438 120.767 118.700 -0.618 0.000 2.686 56 N HA -0.169 4.570 4.740 -0.002 0.000 0.261 56 N C -0.161 174.575 175.510 -1.289 0.000 1.001 56 N CA 0.832 53.010 53.050 -1.453 0.000 0.764 56 N CB -0.474 37.435 38.487 -0.963 0.000 0.898 56 N HN 0.897 9.277 8.380 0.000 0.000 0.544 57 T N -2.100 111.935 114.554 -0.865 0.000 2.971 57 T HA 0.534 4.883 4.350 -0.002 0.000 0.304 57 T C -0.085 174.502 174.700 -0.188 0.000 1.038 57 T CA -0.769 61.104 62.100 -0.379 0.000 1.007 57 T CB 1.655 70.368 68.868 -0.258 0.000 1.055 57 T HN 0.132 8.372 8.240 0.000 0.000 0.451 58 I N 3.045 123.588 120.570 -0.045 0.000 2.363 58 I HA 0.283 4.452 4.170 -0.002 0.000 0.292 58 I C -0.305 175.676 176.117 -0.226 0.000 1.075 58 I CA -0.727 60.479 61.300 -0.157 0.000 1.333 58 I CB 0.936 38.901 38.000 -0.058 0.000 1.415 58 I HN 0.422 8.632 8.210 0.000 0.000 0.502 59 V N 6.866 126.607 119.914 -0.288 0.000 2.347 59 V HA 0.268 4.387 4.120 -0.002 0.000 0.280 59 V C 0.041 175.975 176.094 -0.268 0.000 1.021 59 V CA -0.396 61.764 62.300 -0.233 0.000 0.847 59 V CB 1.281 32.982 31.823 -0.202 0.000 0.990 59 V HN 0.817 9.007 8.190 0.000 0.000 0.444 60 C N 4.723 123.893 119.300 -0.215 0.000 2.399 60 C HA 0.835 5.294 4.460 -0.002 0.000 0.348 60 C C 0.293 175.144 174.990 -0.232 0.000 1.183 60 C CA -0.421 58.405 59.018 -0.320 0.000 2.023 60 C CB 1.587 29.023 27.740 -0.507 0.000 2.361 60 C HN 0.960 9.190 8.230 0.000 0.000 0.521 61 N N -0.519 118.048 118.700 -0.221 0.000 3.355 61 N HA 0.438 5.177 4.740 -0.002 0.000 0.238 61 N C -1.168 174.600 175.510 0.430 0.000 1.466 61 N CA -0.128 53.063 53.050 0.235 0.000 0.882 61 N CB 1.627 40.217 38.487 0.172 0.000 1.406 61 N HN 0.841 9.221 8.380 0.000 0.000 0.500 62 S N -0.199 115.847 115.700 0.577 0.000 2.715 62 S HA 0.761 5.230 4.470 -0.002 0.000 0.307 62 S C -0.999 173.819 174.600 0.364 0.000 1.119 62 S CA -0.663 57.819 58.200 0.470 0.000 0.937 62 S CB 2.387 65.825 63.200 0.397 0.000 1.150 62 S HN 0.629 8.939 8.310 0.000 0.000 0.521 63 K N 0.467 120.946 120.400 0.131 0.000 2.581 63 K HA 0.363 4.682 4.320 -0.002 0.000 0.249 63 K C -2.440 174.102 176.600 -0.096 0.000 0.966 63 K CA -0.288 55.926 56.287 -0.123 0.000 0.811 63 K CB 1.584 33.779 32.500 -0.507 0.000 1.223 63 K HN 0.715 8.965 8.250 0.000 0.000 0.438 64 D N 3.042 123.391 120.400 -0.086 0.000 2.425 64 D HA 0.417 5.056 4.640 -0.002 0.000 0.240 64 D C -0.033 176.210 176.300 -0.096 0.000 1.080 64 D CA 0.536 54.498 54.000 -0.064 0.000 0.836 64 D CB 1.520 42.308 40.800 -0.020 0.000 1.125 64 D HN 0.771 9.141 8.370 0.000 0.000 0.525 65 A N 3.087 125.845 122.820 -0.104 0.000 2.832 65 A HA 0.041 4.360 4.320 -0.002 0.000 0.280 65 A C 1.566 179.064 177.584 -0.144 0.000 1.464 65 A CA 1.793 53.767 52.037 -0.107 0.000 0.804 65 A CB -2.018 16.938 19.000 -0.073 0.000 1.020 65 A HN 1.788 9.938 8.150 0.000 0.000 0.563 66 G N -3.199 105.471 108.800 -0.217 0.000 2.195 66 G HA2 0.211 4.170 3.960 -0.002 0.000 0.246 66 G HA3 0.211 4.170 3.960 -0.002 0.000 0.246 66 G C 0.700 175.392 174.900 -0.346 0.000 0.984 66 G CA 1.103 46.024 45.100 -0.298 0.000 0.633 66 G HN 2.513 10.803 8.290 0.000 0.000 0.525 67 A N 0.011 122.690 122.820 -0.236 0.000 2.276 67 A HA 0.592 4.911 4.320 -0.002 0.000 0.300 67 A C 0.165 177.678 177.584 -0.118 0.000 1.235 67 A CA -0.405 51.543 52.037 -0.148 0.000 0.867 67 A CB 0.158 19.126 19.000 -0.053 0.000 1.137 67 A HN 0.521 8.671 8.150 0.000 0.000 0.527 68 W N 2.325 123.608 121.300 -0.027 0.000 2.181 68 W HA 0.392 5.050 4.660 -0.002 0.000 0.335 68 W C 1.151 177.676 176.519 0.009 0.000 1.310 68 W CA 0.556 57.887 57.345 -0.024 0.000 1.226 68 W CB 0.974 30.403 29.460 -0.053 0.000 1.155 68 W HN 0.932 9.112 8.180 0.000 0.000 0.565 69 G N 1.100 110.118 108.800 0.363 0.000 2.666 69 G HA2 0.530 4.489 3.960 -0.002 0.000 0.207 69 G HA3 0.530 4.489 3.960 -0.002 0.000 0.207 69 G C -1.048 173.968 174.900 0.194 0.000 1.481 69 G CA -0.551 44.687 45.100 0.230 0.000 1.071 69 G HN 0.668 8.958 8.290 0.000 0.000 0.572 70 A N -0.237 122.681 122.820 0.163 0.000 2.260 70 A HA 0.550 4.869 4.320 -0.002 0.000 0.308 70 A C 0.130 177.806 177.584 0.154 0.000 1.254 70 A CA -0.408 51.701 52.037 0.120 0.000 0.874 70 A CB 0.173 19.223 19.000 0.082 0.000 1.153 70 A HN 0.563 8.713 8.150 0.000 0.000 0.527 71 E N 1.406 121.661 120.200 0.093 0.000 2.413 71 E HA 0.102 4.451 4.350 -0.002 0.000 0.263 71 E C -0.152 176.510 176.600 0.104 0.000 1.015 71 E CA 0.296 56.740 56.400 0.074 0.000 0.916 71 E CB 0.627 30.311 29.700 -0.026 0.000 0.947 71 E HN 0.684 9.044 8.360 0.000 0.000 0.440 72 Q N 2.741 122.623 119.800 0.137 0.000 2.340 72 Q HA 0.362 4.702 4.340 -0.002 0.000 0.268 72 Q C -1.134 174.870 176.000 0.007 0.000 1.031 72 Q CA -0.709 55.174 55.803 0.133 0.000 0.804 72 Q CB 1.504 30.444 28.738 0.337 0.000 1.286 72 Q HN 0.368 8.638 8.270 0.000 0.000 0.448 73 R N 1.749 122.227 120.500 -0.035 0.000 2.732 73 R HA 0.388 4.727 4.340 -0.002 0.000 0.278 73 R C -0.970 175.249 176.300 -0.134 0.000 0.976 73 R CA -0.507 55.535 56.100 -0.097 0.000 0.963 73 R CB 1.292 31.542 30.300 -0.083 0.000 1.150 73 R HN 0.543 8.813 8.270 0.000 0.000 0.478 74 E N 0.400 120.488 120.200 -0.186 0.000 2.227 74 E HA 0.245 4.594 4.350 -0.002 0.000 0.268 74 E C 0.022 176.572 176.600 -0.084 0.000 0.907 74 E CA -0.461 55.814 56.400 -0.209 0.000 0.786 74 E CB 2.092 31.513 29.700 -0.465 0.000 1.191 74 E HN 0.574 8.934 8.360 0.000 0.000 0.411 75 S N 0.880 116.559 115.700 -0.035 0.000 2.329 75 S HA -0.018 4.451 4.470 -0.002 0.000 0.215 75 S C 0.970 175.557 174.600 -0.022 0.000 1.031 75 S CA 0.876 59.059 58.200 -0.027 0.000 0.985 75 S CB -0.145 63.044 63.200 -0.017 0.000 0.917 75 S HN 0.682 8.992 8.310 0.000 0.000 0.441 76 A N 0.840 123.621 122.820 -0.065 0.000 2.507 76 A HA 0.454 4.773 4.320 -0.002 0.000 0.235 76 A C -0.381 177.278 177.584 0.125 0.000 1.070 76 A CA 0.266 52.227 52.037 -0.126 0.000 0.768 76 A CB -0.248 18.398 19.000 -0.589 0.000 1.011 76 A HN 0.453 8.603 8.150 0.000 0.000 0.502 77 F N 2.580 122.470 119.950 -0.099 0.000 2.706 77 F HA 0.337 4.864 4.527 0.001 0.000 0.365 77 F C -2.081 173.643 175.800 -0.126 0.000 1.469 77 F CA -1.427 56.566 58.000 -0.013 0.000 1.110 77 F CB 1.646 40.651 39.000 0.009 0.000 1.893 77 F HN 0.423 8.723 8.300 0.000 0.000 0.573 78 P HA 0.089 4.509 4.420 0.000 0.000 0.262 78 P C -1.001 175.850 177.300 -0.748 0.000 1.647 78 P CA 0.577 63.380 63.100 -0.494 0.000 0.865 78 P CB -0.731 30.719 31.700 -0.417 0.000 1.834 79 F N -0.078 119.716 119.950 -0.260 0.000 2.520 79 F HA 0.474 5.000 4.527 -0.002 0.000 0.322 79 F C 0.573 176.472 175.800 0.165 0.000 1.103 79 F CA -0.683 57.234 58.000 -0.139 0.000 0.926 79 F CB 2.179 40.893 39.000 -0.476 0.000 1.154 79 F HN -0.135 8.165 8.300 0.000 0.000 0.453 80 Q N 3.067 123.110 119.800 0.406 0.000 2.285 80 Q HA 0.375 4.714 4.340 -0.002 0.000 0.269 80 Q C -2.783 173.348 176.000 0.218 0.000 1.030 80 Q CA -2.335 53.662 55.803 0.323 0.000 0.788 80 Q CB 2.635 31.478 28.738 0.175 0.000 1.266 80 Q HN 0.246 8.516 8.270 0.000 0.000 0.438 81 P HA -0.038 4.382 4.420 0.000 0.000 0.260 81 P C 0.682 177.962 177.300 -0.033 0.000 1.185 81 P CA 1.354 64.396 63.100 -0.098 0.000 0.763 81 P CB 0.473 32.064 31.700 -0.181 0.000 0.776 82 G N 2.011 110.785 108.800 -0.044 0.000 2.279 82 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.223 82 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.223 82 G C 0.426 175.316 174.900 -0.015 0.000 1.015 82 G CA -0.135 44.945 45.100 -0.034 0.000 0.621 82 G HN 0.557 8.847 8.290 0.000 0.000 0.506 83 S N -0.033 115.680 115.700 0.021 0.000 2.601 83 S HA 0.592 5.061 4.470 -0.002 0.000 0.271 83 S C 0.407 175.027 174.600 0.033 0.000 1.305 83 S CA -0.289 57.931 58.200 0.033 0.000 1.022 83 S CB 2.218 65.456 63.200 0.063 0.000 0.940 83 S HN 0.707 9.017 8.310 0.000 0.000 0.525 84 V N 3.210 123.134 119.914 0.016 0.000 2.432 84 V HA 0.370 4.489 4.120 -0.002 0.000 0.275 84 V C -0.156 175.979 176.094 0.068 0.000 1.043 84 V CA -0.315 61.988 62.300 0.005 0.000 0.925 84 V CB 0.969 32.776 31.823 -0.026 0.000 0.985 84 V HN 0.645 8.835 8.190 0.000 0.000 0.466 85 V N 4.315 124.315 119.914 0.143 0.000 2.769 85 V HA 0.555 4.674 4.120 -0.002 0.000 0.312 85 V C -0.294 175.937 176.094 0.228 0.000 1.061 85 V CA -0.789 61.637 62.300 0.209 0.000 0.931 85 V CB 2.074 34.125 31.823 0.381 0.000 1.010 85 V HN 0.941 9.131 8.190 0.000 0.000 0.433 86 E N 2.325 122.623 120.200 0.164 0.000 2.222 86 E HA 0.724 5.073 4.350 -0.002 0.000 0.267 86 E C -1.403 175.269 176.600 0.121 0.000 0.884 86 E CA -0.622 55.859 56.400 0.134 0.000 0.764 86 E CB 2.250 31.987 29.700 0.061 0.000 1.169 86 E HN 0.693 9.053 8.360 0.000 0.000 0.413 87 V N 1.128 121.102 119.914 0.101 0.000 2.823 87 V HA 0.713 4.832 4.120 -0.002 0.000 0.312 87 V C -0.949 175.101 176.094 -0.074 0.000 1.072 87 V CA -0.986 61.318 62.300 0.007 0.000 0.937 87 V CB 1.277 33.088 31.823 -0.021 0.000 1.013 87 V HN 0.843 9.033 8.190 0.000 0.000 0.430 88 C N 5.442 124.665 119.300 -0.129 0.000 2.498 88 C HA 0.832 5.291 4.460 -0.002 0.000 0.316 88 C C -0.567 174.314 174.990 -0.182 0.000 1.209 88 C CA -0.379 58.561 59.018 -0.130 0.000 1.518 88 C CB 0.052 27.736 27.740 -0.092 0.000 2.147 88 C HN 0.941 9.171 8.230 0.000 0.000 0.483 89 I N 5.733 126.210 120.570 -0.155 0.000 2.447 89 I HA 0.452 4.621 4.170 -0.002 0.000 0.287 89 I C 0.077 176.170 176.117 -0.039 0.000 1.023 89 I CA 0.155 61.367 61.300 -0.147 0.000 1.083 89 I CB 2.014 39.903 38.000 -0.185 0.000 1.245 89 I HN 0.798 9.008 8.210 0.000 0.000 0.434 90 S N 5.822 121.521 115.700 -0.001 0.000 2.600 90 S HA 0.886 5.355 4.470 -0.002 0.000 0.300 90 S C -0.785 173.942 174.600 0.211 0.000 1.087 90 S CA -0.601 57.657 58.200 0.097 0.000 0.965 90 S CB 2.479 65.696 63.200 0.029 0.000 1.089 90 S HN 0.537 8.847 8.310 0.000 0.000 0.496 91 F N -0.000 119.941 119.950 -0.014 0.000 2.686 91 F HA 0.871 5.396 4.527 -0.003 0.000 0.311 91 F C -1.257 174.546 175.800 0.006 0.000 1.128 91 F CA -0.950 57.051 58.000 0.001 0.000 0.946 91 F CB 0.703 39.715 39.000 0.020 0.000 1.336 91 F HN 0.906 9.206 8.300 0.000 0.000 0.457 92 N N -0.129 118.411 118.700 -0.267 0.000 3.204 92 N HA 0.316 5.055 4.740 -0.002 0.000 0.285 92 N C -0.069 175.366 175.510 -0.125 0.000 1.536 92 N CA -0.666 52.164 53.050 -0.368 0.000 0.832 92 N CB 0.774 39.150 38.487 -0.186 0.000 1.645 92 N HN 0.610 8.990 8.380 0.000 0.000 0.586 93 Q N -0.812 118.936 119.800 -0.086 0.000 2.226 93 Q HA 0.022 4.361 4.340 -0.002 0.000 0.204 93 Q C 0.906 176.930 176.000 0.040 0.000 0.975 93 Q CA 2.217 58.028 55.803 0.013 0.000 0.866 93 Q CB -0.551 28.183 28.738 -0.006 0.000 0.915 93 Q HN 0.797 9.067 8.270 0.000 0.000 0.440 94 T N 0.147 114.712 114.554 0.018 0.000 2.684 94 T HA 0.024 4.373 4.350 -0.002 0.000 0.253 94 T C -0.105 174.617 174.700 0.036 0.000 1.057 94 T CA 1.128 63.239 62.100 0.018 0.000 1.162 94 T CB -0.125 68.744 68.868 0.002 0.000 0.868 94 T HN 0.572 8.812 8.240 0.000 0.000 0.409 95 D N -0.504 119.929 120.400 0.056 0.000 2.599 95 D HA 0.498 5.137 4.640 -0.002 0.000 0.252 95 D C -1.619 174.759 176.300 0.130 0.000 1.232 95 D CA -0.850 53.200 54.000 0.082 0.000 0.819 95 D CB 0.427 41.255 40.800 0.045 0.000 1.401 95 D HN 0.022 8.392 8.370 0.000 0.000 0.429 96 L N -0.029 121.294 121.223 0.168 0.000 2.334 96 L HA 0.625 4.964 4.340 -0.002 0.000 0.277 96 L C 0.299 177.204 176.870 0.059 0.000 1.075 96 L CA -0.168 54.767 54.840 0.158 0.000 0.804 96 L CB 1.723 43.882 42.059 0.167 0.000 1.174 96 L HN 0.426 8.656 8.230 0.000 0.000 0.438 97 T N 3.349 117.892 114.554 -0.020 0.000 2.791 97 T HA 0.567 4.916 4.350 -0.002 0.000 0.288 97 T C -0.285 174.257 174.700 -0.262 0.000 0.999 97 T CA -0.229 61.794 62.100 -0.129 0.000 0.952 97 T CB 0.508 69.320 68.868 -0.092 0.000 0.938 97 T HN 0.142 8.382 8.240 0.000 0.000 0.444 98 I N 3.817 124.080 120.570 -0.512 0.000 2.291 98 I HA 0.265 4.434 4.170 -0.002 0.000 0.290 98 I C 0.429 176.185 176.117 -0.602 0.000 1.050 98 I CA -0.265 60.625 61.300 -0.683 0.000 1.245 98 I CB 0.494 37.782 38.000 -1.186 0.000 1.405 98 I HN 0.302 8.512 8.210 0.000 0.000 0.478 99 K N 6.882 127.068 120.400 -0.357 0.000 2.264 99 K HA 0.552 4.871 4.320 -0.002 0.000 0.277 99 K C -0.553 175.949 176.600 -0.163 0.000 1.067 99 K CA -0.298 55.845 56.287 -0.240 0.000 0.900 99 K CB 0.922 33.331 32.500 -0.151 0.000 1.124 99 K HN 0.476 8.726 8.250 0.000 0.000 0.469 100 L N 3.928 125.091 121.223 -0.101 0.000 2.440 100 L HA 0.363 4.702 4.340 -0.002 0.000 0.262 100 L C -1.373 175.519 176.870 0.037 0.000 1.072 100 L CA -2.282 52.571 54.840 0.023 0.000 0.798 100 L CB 0.238 42.403 42.059 0.177 0.000 1.307 100 L HN 0.387 8.617 8.230 0.000 0.000 0.475 101 P HA -0.257 4.163 4.420 0.000 0.000 0.236 101 P C -0.323 176.996 177.300 0.032 0.000 0.829 101 P CA 1.367 64.476 63.100 0.016 0.000 1.112 101 P CB -0.019 31.668 31.700 -0.021 0.000 0.704 102 D N -0.238 120.186 120.400 0.040 0.000 2.885 102 D HA 0.177 4.816 4.640 -0.002 0.000 0.234 102 D C 1.189 177.530 176.300 0.068 0.000 1.129 102 D CA 1.010 55.035 54.000 0.042 0.000 0.991 102 D CB -0.860 39.956 40.800 0.026 0.000 1.137 102 D HN 0.552 8.922 8.370 0.000 0.000 0.459 103 G N 1.300 110.137 108.800 0.061 0.000 2.179 103 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.260 103 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.260 103 G C 0.130 175.091 174.900 0.101 0.000 0.977 103 G CA -0.060 45.075 45.100 0.059 0.000 0.641 103 G HN 0.509 8.799 8.290 0.000 0.000 0.533 104 Y N 2.559 122.864 120.300 0.008 0.000 2.319 104 Y HA 0.545 5.093 4.550 -0.003 0.000 0.328 104 Y C 0.285 176.207 175.900 0.036 0.000 1.133 104 Y CA -0.434 57.687 58.100 0.035 0.000 1.265 104 Y CB 0.713 39.200 38.460 0.046 0.000 1.218 104 Y HN 0.597 8.877 8.280 0.000 0.000 0.508 105 E N 5.795 125.582 120.200 -0.689 0.000 2.390 105 E HA 0.539 4.888 4.350 -0.002 0.000 0.280 105 E C -1.997 174.295 176.600 -0.512 0.000 0.992 105 E CA -0.949 55.101 56.400 -0.584 0.000 0.790 105 E CB 1.867 31.385 29.700 -0.304 0.000 1.248 105 E HN 0.453 8.813 8.360 0.000 0.000 0.447 106 F N -0.837 118.895 119.950 -0.364 0.000 2.643 106 F HA 0.712 5.238 4.527 -0.001 0.000 0.314 106 F C -1.107 174.665 175.800 -0.046 0.000 1.096 106 F CA -1.167 56.726 58.000 -0.179 0.000 0.953 106 F CB 1.653 40.587 39.000 -0.110 0.000 1.345 106 F HN 0.284 8.584 8.300 0.000 0.000 0.468 107 K N 1.263 121.818 120.400 0.259 0.000 2.203 107 K HA 0.610 4.929 4.320 -0.002 0.000 0.251 107 K C -2.098 174.736 176.600 0.391 0.000 0.944 107 K CA -0.760 55.647 56.287 0.201 0.000 0.829 107 K CB 2.618 35.184 32.500 0.110 0.000 1.125 107 K HN 0.680 8.930 8.250 0.000 0.000 0.430 108 F N 4.184 124.223 119.950 0.148 0.000 2.557 108 F HA 0.323 4.849 4.527 -0.002 0.000 0.316 108 F C -2.410 173.457 175.800 0.110 0.000 1.141 108 F CA -2.343 55.754 58.000 0.162 0.000 0.922 108 F CB 1.527 40.648 39.000 0.202 0.000 1.194 108 F HN 0.338 8.638 8.300 0.000 0.000 0.443 109 P HA -0.028 4.392 4.420 0.000 0.000 0.267 109 P C -0.780 176.405 177.300 -0.192 0.000 1.200 109 P CA 0.013 62.952 63.100 -0.268 0.000 0.772 109 P CB 0.685 32.193 31.700 -0.321 0.000 0.855 110 N N 2.653 121.339 118.700 -0.023 0.000 3.034 110 N HA 0.051 4.790 4.740 -0.002 0.000 0.265 110 N C 1.217 176.738 175.510 0.018 0.000 1.166 110 N CA -0.199 52.888 53.050 0.061 0.000 1.081 110 N CB -0.393 38.178 38.487 0.140 0.000 1.378 110 N HN 0.216 8.596 8.380 0.000 0.000 0.520 111 R N 0.893 121.379 120.500 -0.024 0.000 2.091 111 R HA -0.076 4.263 4.340 -0.002 0.000 0.238 111 R C 1.277 177.588 176.300 0.019 0.000 1.136 111 R CA 1.225 57.313 56.100 -0.020 0.000 0.959 111 R CB -0.110 30.176 30.300 -0.024 0.000 0.856 111 R HN 0.459 8.729 8.270 0.000 0.000 0.437 112 L N 0.147 121.396 121.223 0.043 0.000 2.552 112 L HA 0.052 4.391 4.340 -0.002 0.000 0.227 112 L C -0.113 176.785 176.870 0.047 0.000 1.146 112 L CA 0.301 55.166 54.840 0.041 0.000 0.858 112 L CB -0.679 41.406 42.059 0.044 0.000 0.969 112 L HN 0.332 8.562 8.230 0.000 0.000 0.451 113 N N 0.176 118.912 118.700 0.061 0.000 2.758 113 N HA -0.158 4.581 4.740 -0.002 0.000 0.248 113 N C -0.448 175.120 175.510 0.096 0.000 1.076 113 N CA -0.021 53.072 53.050 0.072 0.000 0.696 113 N CB -1.196 37.318 38.487 0.045 0.000 0.979 113 N HN 0.253 8.633 8.380 0.000 0.000 0.550 114 L N 0.360 121.660 121.223 0.129 0.000 2.397 114 L HA 0.111 4.450 4.340 -0.002 0.000 0.271 114 L C 1.712 178.745 176.870 0.272 0.000 1.148 114 L CA 0.194 55.124 54.840 0.149 0.000 0.825 114 L CB 0.844 42.962 42.059 0.099 0.000 1.117 114 L HN 0.298 8.528 8.230 0.000 0.000 0.456 115 E N 1.732 122.065 120.200 0.222 0.000 2.364 115 E HA 0.152 4.501 4.350 -0.002 0.000 0.196 115 E C 0.029 176.843 176.600 0.358 0.000 0.990 115 E CA 0.227 56.759 56.400 0.220 0.000 0.886 115 E CB 0.678 30.440 29.700 0.103 0.000 0.866 115 E HN 0.746 9.106 8.360 0.000 0.000 0.493 116 A N 0.682 123.700 122.820 0.330 0.000 2.539 116 A HA 0.611 4.930 4.320 -0.002 0.000 0.296 116 A C -1.142 176.522 177.584 0.134 0.000 1.073 116 A CA -0.683 51.553 52.037 0.332 0.000 0.700 116 A CB 1.214 20.326 19.000 0.188 0.000 1.296 116 A HN 0.158 8.308 8.150 0.000 0.000 0.405 117 I N 2.127 122.723 120.570 0.044 0.000 2.362 117 I HA 0.300 4.469 4.170 -0.002 0.000 0.289 117 I C -0.018 176.128 176.117 0.047 0.000 0.994 117 I CA -0.564 60.704 61.300 -0.055 0.000 1.158 117 I CB 1.734 39.587 38.000 -0.246 0.000 1.315 117 I HN 0.699 8.909 8.210 0.000 0.000 0.451 118 N N 4.466 123.214 118.700 0.079 0.000 2.184 118 N HA 0.054 4.793 4.740 -0.002 0.000 0.206 118 N C -0.781 174.834 175.510 0.176 0.000 1.151 118 N CA 0.190 53.304 53.050 0.106 0.000 0.878 118 N CB 1.114 39.654 38.487 0.089 0.000 1.014 118 N HN 0.507 8.887 8.380 0.000 0.000 0.512 119 Y N 1.091 121.402 120.300 0.018 0.000 2.406 119 Y HA 0.558 5.108 4.550 -0.000 0.000 0.340 119 Y C -1.406 174.515 175.900 0.036 0.000 0.975 119 Y CA -0.969 57.149 58.100 0.029 0.000 1.056 119 Y CB 1.343 39.814 38.460 0.018 0.000 1.210 119 Y HN -0.168 8.112 8.280 0.000 0.000 0.448 120 L N 5.446 126.390 121.223 -0.465 0.000 2.401 120 L HA 0.833 5.172 4.340 -0.002 0.000 0.266 120 L C -1.435 175.067 176.870 -0.614 0.000 0.991 120 L CA -0.341 54.281 54.840 -0.363 0.000 0.818 120 L CB 2.008 43.991 42.059 -0.126 0.000 1.321 120 L HN 0.685 8.915 8.230 0.000 0.000 0.413 121 S N 3.185 118.673 115.700 -0.354 0.000 2.541 121 S HA 0.938 5.407 4.470 -0.002 0.000 0.271 121 S C -1.329 173.268 174.600 -0.005 0.000 1.133 121 S CA 0.052 58.125 58.200 -0.210 0.000 0.876 121 S CB 1.935 65.054 63.200 -0.136 0.000 1.105 121 S HN 1.054 9.364 8.310 0.000 0.000 0.470 122 A N 1.909 124.763 122.820 0.056 0.000 2.454 122 A HA 1.027 5.346 4.320 -0.002 0.000 0.302 122 A C 0.115 177.793 177.584 0.157 0.000 1.079 122 A CA -0.248 51.870 52.037 0.136 0.000 0.731 122 A CB 1.420 20.530 19.000 0.184 0.000 1.299 122 A HN 1.639 9.789 8.150 0.000 0.000 0.413 123 G N -1.244 107.673 108.800 0.195 0.000 2.606 123 G HA2 0.836 4.795 3.960 -0.002 0.000 0.300 123 G HA3 0.836 4.795 3.960 -0.002 0.000 0.300 123 G C 0.153 175.188 174.900 0.224 0.000 1.360 123 G CA 0.392 45.603 45.100 0.184 0.000 0.783 123 G HN 2.572 10.862 8.290 0.000 0.000 0.484 124 G N -0.598 108.314 108.800 0.187 0.000 2.681 124 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.220 124 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.220 124 G C -0.441 174.586 174.900 0.212 0.000 1.353 124 G CA 0.101 45.322 45.100 0.202 0.000 0.872 124 G HN 0.946 9.236 8.290 0.000 0.000 0.557 125 D N 0.530 121.057 120.400 0.212 0.000 2.671 125 D HA 0.405 5.044 4.640 -0.002 0.000 0.228 125 D C -0.382 176.023 176.300 0.174 0.000 1.102 125 D CA 0.746 54.831 54.000 0.142 0.000 1.044 125 D CB -0.061 40.785 40.800 0.076 0.000 1.113 125 D HN 0.304 8.674 8.370 0.000 0.000 0.480 126 F N 1.059 120.978 119.950 -0.051 0.000 2.569 126 F HA 0.291 4.817 4.527 -0.001 0.000 0.312 126 F C -0.785 174.948 175.800 -0.111 0.000 1.109 126 F CA -0.999 56.884 58.000 -0.194 0.000 0.919 126 F CB 1.822 40.665 39.000 -0.263 0.000 1.211 126 F HN -0.350 7.950 8.300 0.000 0.000 0.446 127 K N 7.236 127.244 120.400 -0.654 0.000 2.367 127 K HA 0.426 4.745 4.320 -0.002 0.000 0.263 127 K C -0.592 175.625 176.600 -0.638 0.000 1.000 127 K CA -0.376 55.637 56.287 -0.457 0.000 0.891 127 K CB 1.625 33.932 32.500 -0.321 0.000 1.117 127 K HN 0.652 8.902 8.250 0.000 0.000 0.443 128 I N 4.225 124.582 120.570 -0.354 0.000 2.452 128 I HA -0.003 4.166 4.170 -0.002 0.000 0.287 128 I C 1.412 177.424 176.117 -0.175 0.000 1.079 128 I CA 0.139 61.297 61.300 -0.238 0.000 1.387 128 I CB 0.628 38.609 38.000 -0.031 0.000 1.404 128 I HN 0.268 8.478 8.210 0.000 0.000 0.522 129 K N 4.182 124.480 120.400 -0.171 0.000 2.348 129 K HA 0.210 4.529 4.320 -0.002 0.000 0.194 129 K C -0.085 176.477 176.600 -0.063 0.000 1.052 129 K CA 0.417 56.637 56.287 -0.113 0.000 1.004 129 K CB 0.436 32.864 32.500 -0.119 0.000 0.873 129 K HN 0.680 8.930 8.250 0.000 0.000 0.523 130 C N -0.275 118.994 119.300 -0.051 0.000 3.283 130 C HA 0.546 5.005 4.460 -0.002 0.000 0.359 130 C C -1.859 173.106 174.990 -0.041 0.000 1.160 130 C CA -0.633 58.366 59.018 -0.032 0.000 1.232 130 C CB 1.073 28.795 27.740 -0.030 0.000 1.571 130 C HN -0.013 8.217 8.230 0.000 0.000 0.522 131 V N 3.843 123.721 119.914 -0.062 0.000 2.569 131 V HA 0.862 4.981 4.120 -0.002 0.000 0.301 131 V C 0.237 176.183 176.094 -0.246 0.000 1.044 131 V CA 0.181 62.379 62.300 -0.171 0.000 0.874 131 V CB 1.360 33.090 31.823 -0.156 0.000 1.002 131 V HN 1.369 9.559 8.190 0.000 0.000 0.424 132 A N 4.378 126.982 122.820 -0.360 0.000 2.401 132 A HA 0.980 5.299 4.320 -0.002 0.000 0.310 132 A C -1.388 175.896 177.584 -0.500 0.000 1.075 132 A CA -0.435 51.445 52.037 -0.262 0.000 0.746 132 A CB 1.300 20.245 19.000 -0.091 0.000 1.277 132 A HN 0.623 8.773 8.150 0.000 0.000 0.425 133 F N 1.031 120.988 119.950 0.012 0.000 2.427 133 F HA 0.543 5.069 4.527 -0.002 0.000 0.348 133 F C 0.476 176.286 175.800 0.015 0.000 1.125 133 F CA -0.060 57.950 58.000 0.017 0.000 0.989 133 F CB 1.785 40.796 39.000 0.019 0.000 1.165 133 F HN 0.679 8.979 8.300 0.000 0.000 0.442 134 E N 0.000 120.276 120.200 0.127 0.000 2.725 134 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 134 E CA 0.000 56.450 56.400 0.083 0.000 0.976 134 E CB 0.000 29.721 29.700 0.035 0.000 0.812 134 E HN 0.000 8.360 8.360 0.000 0.000 0.440