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 3k0p_1_A DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILTMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQ 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 2 V HA 0.000 4.142 4.120 0.037 0.000 0.244 2 V C 0.000 176.128 176.094 0.057 0.000 1.182 2 V CA 0.000 62.326 62.300 0.043 0.000 1.235 2 V CB 0.000 31.846 31.823 0.038 0.000 1.184 3 N N 2.973 121.719 118.700 0.077 0.000 2.479 3 N HA 0.264 5.059 4.740 0.090 0.000 0.257 3 N C -1.388 174.166 175.510 0.074 0.000 1.232 3 N CA -0.769 52.337 53.050 0.093 0.000 0.920 3 N CB 0.218 38.792 38.487 0.146 0.000 1.105 3 N HN -0.068 8.361 8.380 0.083 0.000 0.444 4 P HA 0.122 4.579 4.420 0.062 0.000 0.274 4 P C -1.523 175.819 177.300 0.070 0.000 1.237 4 P CA -0.323 62.817 63.100 0.066 0.000 0.793 4 P CB 0.978 32.718 31.700 0.067 0.000 0.977 5 T N 0.623 115.228 114.554 0.084 0.000 2.841 5 T HA 0.841 5.461 4.350 0.093 -0.215 0.283 5 T C -0.585 174.207 174.700 0.154 0.000 1.000 5 T CA -0.931 61.231 62.100 0.103 0.000 0.977 5 T CB 2.450 71.370 68.868 0.086 0.000 0.979 5 T HN -0.085 8.206 8.240 0.084 0.000 0.446 6 V N 0.074 120.110 119.914 0.205 0.000 3.126 6 V HA 0.995 5.367 4.120 0.240 -0.108 0.314 6 V C -2.606 173.681 176.094 0.322 0.000 1.138 6 V CA -3.366 59.076 62.300 0.237 0.000 1.034 6 V CB 3.590 35.526 31.823 0.189 0.000 1.075 6 V HN 0.315 8.634 8.190 0.216 0.000 0.442 7 F N -4.672 115.393 119.950 0.192 0.000 2.613 7 F HA 0.944 5.660 4.527 0.065 -0.151 0.314 7 F C -2.486 173.559 175.800 0.408 0.000 1.075 7 F CA -3.001 55.099 58.000 0.165 0.000 0.945 7 F CB 3.786 42.846 39.000 0.101 0.000 1.310 7 F HN 0.224 8.503 8.300 -0.035 0.000 0.467 8 F N -1.244 118.918 119.950 0.354 0.000 2.482 8 F HA 0.569 5.295 4.527 0.092 -0.144 0.331 8 F C -0.798 175.232 175.800 0.384 0.000 1.115 8 F CA -4.033 54.138 58.000 0.285 0.000 0.955 8 F CB 2.204 41.447 39.000 0.405 0.000 1.136 8 F HN 0.467 9.041 8.300 0.457 0.000 0.452 9 D N 3.524 124.255 120.400 0.551 0.000 2.295 9 D HA 0.269 5.238 4.640 0.334 -0.129 0.248 9 D C -0.891 175.576 176.300 0.278 0.000 1.154 9 D CA 0.362 54.583 54.000 0.368 0.000 0.857 9 D CB 1.018 42.004 40.800 0.311 0.000 1.117 9 D HN 0.249 8.921 8.370 0.503 0.000 0.468 10 I N 3.323 124.032 120.570 0.231 0.000 2.385 10 I HA 0.691 5.182 4.170 0.215 -0.193 0.294 10 I C -1.225 174.961 176.117 0.114 0.000 0.988 10 I CA -2.588 58.825 61.300 0.188 0.000 1.265 10 I CB 0.785 38.880 38.000 0.159 0.000 1.388 10 I HN 0.251 8.588 8.210 0.211 0.000 0.480 11 A N 6.147 129.018 122.820 0.085 0.000 2.423 11 A HA 0.809 5.291 4.320 0.035 -0.141 0.304 11 A C -2.078 175.494 177.584 -0.021 0.000 1.104 11 A CA -2.210 49.849 52.037 0.036 0.000 0.757 11 A CB 4.187 23.208 19.000 0.036 0.000 1.313 11 A HN 0.664 8.873 8.150 0.098 0.000 0.423 12 V N 0.297 120.170 119.914 -0.068 0.000 2.409 12 V HA 0.385 4.528 4.120 -0.226 -0.158 0.290 12 V C -0.209 175.808 176.094 -0.129 0.000 1.017 12 V CA -1.277 60.912 62.300 -0.186 0.000 0.841 12 V CB 2.511 34.154 31.823 -0.299 0.000 1.003 12 V HN 0.250 8.414 8.190 -0.043 0.000 0.426 13 D N 10.293 130.623 120.400 -0.117 0.000 2.701 13 D HA -0.387 4.220 4.640 -0.056 0.000 0.235 13 D C 0.167 176.446 176.300 -0.036 0.000 1.155 13 D CA 1.534 55.495 54.000 -0.066 0.000 0.649 13 D CB -1.790 38.973 40.800 -0.062 0.000 1.050 13 D HN 0.890 9.180 8.370 -0.133 0.000 0.425 14 G N -6.149 102.635 108.800 -0.026 0.000 2.179 14 G HA2 -0.498 3.462 3.960 0.000 0.000 0.260 14 G HA3 -0.498 3.458 3.960 -0.006 0.000 0.260 14 G C -0.527 174.374 174.900 0.002 0.000 0.977 14 G CA 0.065 45.161 45.100 -0.007 0.000 0.641 14 G HN 0.369 8.623 8.290 -0.031 0.017 0.533 15 E N 1.371 121.568 120.200 -0.004 0.000 2.175 15 E HA 0.442 4.800 4.350 0.013 0.000 0.278 15 E C -2.113 174.498 176.600 0.018 0.000 0.969 15 E CA -3.400 53.005 56.400 0.008 0.000 0.796 15 E CB 0.326 30.030 29.700 0.007 0.000 1.104 15 E HN -0.456 7.722 8.360 -0.018 0.171 0.395 16 P HA 0.012 4.461 4.420 0.050 0.000 0.267 16 P C -1.226 176.102 177.300 0.046 0.000 1.205 16 P CA 0.115 63.241 63.100 0.043 0.000 0.765 16 P CB 0.596 32.322 31.700 0.043 0.000 0.828 17 L N 3.534 124.791 121.223 0.056 0.000 2.515 17 L HA 0.286 4.664 4.340 0.063 0.000 0.223 17 L C -0.415 176.491 176.870 0.060 0.000 1.079 17 L CA -0.622 54.256 54.840 0.063 0.000 0.857 17 L CB 1.542 43.645 42.059 0.073 0.000 1.050 17 L HN 0.364 8.632 8.230 0.064 0.000 0.476 18 G N -2.696 106.144 108.800 0.067 0.000 2.353 18 G HA2 -0.138 3.851 3.960 0.047 0.000 0.424 18 G HA3 -0.138 3.849 3.960 0.045 0.000 0.424 18 G C -3.481 171.471 174.900 0.087 0.000 1.320 18 G CA -0.883 44.252 45.100 0.058 0.000 0.995 18 G HN -1.020 7.317 8.290 0.078 0.000 0.580 19 R N 0.747 121.286 120.500 0.065 0.000 2.338 19 R HA 0.669 5.297 4.340 0.186 -0.176 0.317 19 R C -0.685 175.637 176.300 0.037 0.000 0.968 19 R CA -0.931 55.229 56.100 0.101 0.000 0.849 19 R CB 2.036 32.359 30.300 0.040 0.000 1.128 19 R HN 0.071 8.361 8.270 0.034 0.000 0.448 20 V N 7.672 127.613 119.914 0.044 0.000 2.435 20 V HA 0.461 4.610 4.120 -0.215 -0.158 0.290 20 V C -1.422 174.448 176.094 -0.373 0.000 1.030 20 V CA -1.133 61.042 62.300 -0.207 0.000 0.881 20 V CB 1.887 33.554 31.823 -0.260 0.000 0.983 20 V HN 0.366 8.651 8.190 0.159 0.000 0.445 21 S N 4.706 120.125 115.700 -0.469 0.000 2.607 21 S HA 0.949 5.425 4.470 -0.228 -0.143 0.303 21 S C -0.677 173.538 174.600 -0.641 0.000 1.086 21 S CA -2.103 55.878 58.200 -0.366 0.000 0.995 21 S CB 3.099 66.244 63.200 -0.092 0.000 1.084 21 S HN 0.399 8.463 8.310 -0.411 0.000 0.507 22 F N -1.478 118.415 119.950 -0.096 0.000 2.578 22 F HA 0.595 5.171 4.527 -0.191 -0.163 0.311 22 F C -1.186 174.516 175.800 -0.164 0.000 1.094 22 F CA -1.173 56.715 58.000 -0.186 0.000 0.923 22 F CB 4.722 43.541 39.000 -0.303 0.000 1.230 22 F HN 0.676 9.023 8.300 0.078 0.000 0.450 23 E N 2.257 122.434 120.200 -0.038 0.000 2.259 23 E HA 0.393 4.866 4.350 -0.025 -0.137 0.281 23 E C -1.375 175.020 176.600 -0.342 0.000 1.027 23 E CA -1.243 55.095 56.400 -0.103 0.000 0.838 23 E CB 2.235 31.910 29.700 -0.041 0.000 1.066 23 E HN 0.205 8.523 8.360 -0.070 0.000 0.401 24 L N 4.500 125.601 121.223 -0.204 0.000 2.307 24 L HA 0.287 4.454 4.340 -0.489 -0.121 0.284 24 L C 0.095 176.915 176.870 -0.084 0.000 1.023 24 L CA -1.466 53.225 54.840 -0.247 0.000 0.810 24 L CB 1.527 43.580 42.059 -0.010 0.000 1.231 24 L HN 0.316 8.505 8.230 -0.069 0.000 0.423 25 F N 2.675 122.656 119.950 0.052 0.000 2.669 25 F HA 0.240 4.783 4.527 0.027 0.000 0.353 25 F C -0.033 175.802 175.800 0.057 0.000 1.192 25 F CA -2.618 55.406 58.000 0.040 0.000 1.317 25 F CB -2.801 36.211 39.000 0.020 0.000 1.652 25 F HN 0.838 8.920 8.300 -0.188 0.105 0.608 26 A N 2.941 125.883 122.820 0.204 0.000 2.070 26 A HA -0.262 4.136 4.320 0.131 0.000 0.220 26 A C 0.690 178.341 177.584 0.110 0.000 1.159 26 A CA 2.290 54.408 52.037 0.134 0.000 0.656 26 A CB -0.349 18.709 19.000 0.097 0.000 0.800 26 A HN -0.026 8.246 8.150 0.180 -0.014 0.453 27 D N -3.361 117.110 120.400 0.118 0.000 2.348 27 D HA -0.137 4.536 4.640 0.056 0.000 0.216 27 D C 1.018 177.350 176.300 0.054 0.000 0.970 27 D CA 1.388 55.431 54.000 0.071 0.000 0.889 27 D CB -0.107 40.726 40.800 0.056 0.000 0.912 27 D HN -0.392 8.220 8.370 0.150 -0.153 0.524 28 K N -2.665 117.785 120.400 0.082 0.000 2.504 28 K HA 0.223 4.560 4.320 0.028 0.000 0.203 28 K C 0.283 176.924 176.600 0.068 0.000 1.350 28 K CA 0.628 56.947 56.287 0.052 0.000 0.953 28 K CB 3.416 35.926 32.500 0.017 0.000 1.243 28 K HN -0.466 7.712 8.250 0.130 0.149 0.534 29 V N -4.622 115.362 119.914 0.117 0.000 2.405 29 V HA 0.618 4.809 4.120 0.067 -0.031 0.253 29 V C -2.551 173.604 176.094 0.102 0.000 0.963 29 V CA -3.453 58.912 62.300 0.108 0.000 1.003 29 V CB 0.623 32.544 31.823 0.162 0.000 1.251 29 V HN -0.284 8.000 8.190 0.156 0.000 0.520 30 P HA -0.194 4.327 4.420 0.069 -0.060 0.217 30 P C 1.165 178.486 177.300 0.034 0.000 1.150 30 P CA 3.076 66.207 63.100 0.052 0.000 0.832 30 P CB 0.015 31.731 31.700 0.027 0.000 0.787 31 K N -2.017 118.383 120.400 0.001 0.000 2.057 31 K HA -0.241 4.057 4.320 -0.037 0.000 0.206 31 K C 2.726 179.323 176.600 -0.005 0.000 1.050 31 K CA 2.972 59.224 56.287 -0.058 0.000 0.935 31 K CB -0.149 32.226 32.500 -0.208 0.000 0.715 31 K HN -0.257 8.410 8.250 -0.003 -0.419 0.439 32 T N 1.876 116.476 114.554 0.076 0.000 2.812 32 T HA -0.396 4.097 4.350 0.237 0.000 0.264 32 T C 1.390 176.054 174.700 -0.061 0.000 1.042 32 T CA 4.545 66.704 62.100 0.099 0.000 1.140 32 T CB -0.047 68.880 68.868 0.099 0.000 0.870 32 T HN -0.174 8.447 8.240 0.089 -0.327 0.445 33 A N 1.136 123.983 122.820 0.045 0.000 1.908 33 A HA -0.329 4.081 4.320 0.150 0.000 0.218 33 A C 1.528 179.163 177.584 0.085 0.000 1.181 33 A CA 3.327 55.428 52.037 0.106 0.000 0.627 33 A CB -0.780 18.303 19.000 0.139 0.000 0.818 33 A HN 0.092 8.295 8.150 0.088 0.000 0.445 34 E N -1.440 118.790 120.200 0.050 0.000 2.077 34 E HA -0.373 3.988 4.350 0.019 0.000 0.193 34 E C 1.990 178.562 176.600 -0.046 0.000 0.989 34 E CA 2.702 59.113 56.400 0.018 0.000 0.800 34 E CB -0.199 29.521 29.700 0.033 0.000 0.746 34 E HN -0.238 8.153 8.360 0.051 0.000 0.452 35 N N -0.150 118.512 118.700 -0.064 0.000 2.036 35 N HA -0.331 4.205 4.740 -0.340 0.000 0.195 35 N C 1.853 177.318 175.510 -0.075 0.000 1.037 35 N CA 3.288 56.238 53.050 -0.167 0.000 0.855 35 N CB -0.061 38.376 38.487 -0.082 0.000 1.033 35 N HN -0.597 7.773 8.380 -0.016 0.000 0.423 36 F N 0.955 120.826 119.950 -0.132 0.000 2.146 36 F HA -0.287 4.273 4.527 0.054 0.000 0.298 36 F C 1.695 177.476 175.800 -0.032 0.000 1.096 36 F CA 3.243 61.227 58.000 -0.026 0.000 1.275 36 F CB 0.373 39.363 39.000 -0.017 0.000 1.008 36 F HN -0.719 7.659 8.300 0.130 0.000 0.480 37 R N -0.617 119.980 120.500 0.162 0.000 2.080 37 R HA -0.525 3.880 4.340 0.110 0.000 0.236 37 R C 1.985 178.213 176.300 -0.121 0.000 1.137 37 R CA 3.639 59.771 56.100 0.053 0.000 0.943 37 R CB -0.085 30.250 30.300 0.059 0.000 0.846 37 R HN 0.075 8.462 8.270 0.195 0.000 0.431 38 A N -1.086 121.622 122.820 -0.186 0.000 1.930 38 A HA -0.130 4.192 4.320 -0.244 -0.148 0.217 38 A C 2.367 179.690 177.584 -0.435 0.000 1.175 38 A CA 2.779 54.644 52.037 -0.287 0.000 0.627 38 A CB -0.395 18.419 19.000 -0.310 0.000 0.815 38 A HN -0.106 7.948 8.150 -0.160 0.000 0.443 39 L N -2.837 118.052 121.223 -0.555 0.000 2.201 39 L HA -0.235 3.589 4.340 -0.860 0.000 0.212 39 L C 2.532 178.933 176.870 -0.782 0.000 1.105 39 L CA 2.434 56.738 54.840 -0.893 0.000 0.775 39 L CB -0.533 40.680 42.059 -1.409 0.000 0.913 39 L HN -0.121 7.815 8.230 -0.490 0.000 0.440 40 S N -1.010 114.405 115.700 -0.475 0.000 2.395 40 S HA -0.075 4.333 4.470 -0.103 0.000 0.225 40 S C 2.013 176.480 174.600 -0.221 0.000 1.027 40 S CA 3.110 61.185 58.200 -0.207 0.000 0.965 40 S CB -0.229 62.917 63.200 -0.091 0.000 0.812 40 S HN -0.199 7.727 8.310 -0.427 0.128 0.482 41 T N -2.584 111.834 114.554 -0.227 0.000 2.896 41 T HA -0.118 4.144 4.350 -0.147 0.000 0.263 41 T C 1.639 176.209 174.700 -0.216 0.000 1.050 41 T CA 2.172 64.163 62.100 -0.181 0.000 1.140 41 T CB 0.555 69.336 68.868 -0.144 0.000 0.877 41 T HN -0.334 7.762 8.240 -0.240 0.000 0.457 42 G N 1.362 109.973 108.800 -0.316 0.000 2.157 42 G HA2 -0.289 3.574 3.960 -0.436 0.000 0.248 42 G HA3 -0.289 3.510 3.960 -0.268 0.000 0.248 42 G C 0.776 175.474 174.900 -0.337 0.000 0.979 42 G CA 0.317 45.211 45.100 -0.343 0.000 0.650 42 G HN -0.240 7.825 8.290 -0.376 0.000 0.529 43 E N 0.420 120.433 120.200 -0.311 0.000 2.265 43 E HA -0.205 4.024 4.350 -0.202 0.000 0.196 43 E C 0.769 177.182 176.600 -0.312 0.000 0.996 43 E CA 2.105 58.353 56.400 -0.254 0.000 0.832 43 E CB -0.402 29.180 29.700 -0.197 0.000 0.756 43 E HN -0.253 7.923 8.360 -0.306 0.000 0.491 44 K N -2.725 117.375 120.400 -0.500 0.000 2.444 44 K HA 0.038 4.131 4.320 -0.378 0.000 0.193 44 K C 0.484 176.744 176.600 -0.567 0.000 1.024 44 K CA -0.854 55.082 56.287 -0.584 0.000 1.077 44 K CB -0.311 31.631 32.500 -0.930 0.000 0.833 44 K HN -0.325 7.537 8.250 -0.601 0.028 0.517 45 G N -0.587 107.935 108.800 -0.463 0.000 2.179 45 G HA2 -0.368 3.498 3.960 -0.155 0.000 0.220 45 G HA3 -0.368 3.534 3.960 -0.097 0.000 0.220 45 G C -1.387 173.454 174.900 -0.098 0.000 0.990 45 G CA 0.257 45.231 45.100 -0.209 0.000 0.646 45 G HN 0.009 7.864 8.290 -0.455 0.162 0.517 46 F N -4.660 115.170 119.950 -0.199 0.000 2.711 46 F HA 0.511 4.913 4.527 -0.209 0.000 0.313 46 F C -1.733 173.718 175.800 -0.582 0.000 1.141 46 F CA -2.579 55.258 58.000 -0.271 0.000 0.941 46 F CB 1.626 40.558 39.000 -0.113 0.000 1.349 46 F HN -0.698 6.983 8.300 -0.952 0.047 0.464 47 G N -1.627 106.733 108.800 -0.733 0.000 2.373 47 G HA2 -0.169 2.701 3.960 -1.816 0.000 0.250 47 G HA3 -0.169 3.384 3.960 -0.936 -0.155 0.250 47 G C -1.413 172.975 174.900 -0.853 0.000 1.304 47 G CA 0.170 44.543 45.100 -1.212 0.000 0.948 47 G HN -0.461 7.451 8.290 -0.629 0.000 0.474 48 Y N -1.359 118.634 120.300 -0.512 0.000 2.475 48 Y HA -0.186 4.222 4.550 -0.237 0.000 0.289 48 Y C 1.046 176.793 175.900 -0.254 0.000 1.121 48 Y CA -0.311 57.586 58.100 -0.339 0.000 1.257 48 Y CB 0.741 38.951 38.460 -0.417 0.000 1.026 48 Y HN -0.139 7.770 8.280 -0.618 0.000 0.555 49 K N 0.123 120.471 120.400 -0.088 0.000 2.472 49 K HA -0.444 3.832 4.320 -0.073 0.000 0.280 49 K C 1.036 177.635 176.600 -0.001 0.000 1.028 49 K CA 2.283 58.533 56.287 -0.061 0.000 1.045 49 K CB -0.284 32.176 32.500 -0.066 0.000 0.902 49 K HN -0.496 7.664 8.250 -0.150 0.000 0.478 50 G N 6.075 114.881 108.800 0.010 0.000 2.225 50 G HA2 -0.352 3.622 3.960 0.025 0.000 0.254 50 G HA3 -0.352 3.636 3.960 0.048 0.000 0.254 50 G C -0.829 174.117 174.900 0.077 0.000 0.988 50 G CA 0.023 45.146 45.100 0.039 0.000 0.625 50 G HN 0.778 9.064 8.290 -0.007 0.000 0.527 51 S N -0.037 115.726 115.700 0.104 0.000 2.661 51 S HA 0.075 4.734 4.470 0.316 0.000 0.265 51 S C -1.106 173.529 174.600 0.059 0.000 1.225 51 S CA -0.647 57.657 58.200 0.173 0.000 0.986 51 S CB 2.093 65.405 63.200 0.186 0.000 1.008 51 S HN -0.380 7.907 8.310 0.068 0.064 0.565 52 C N -2.535 116.805 119.300 0.068 0.000 2.913 52 C HA 0.825 5.459 4.460 0.092 -0.119 0.322 52 C C -1.250 173.687 174.990 -0.089 0.000 1.292 52 C CA -2.659 56.393 59.018 0.057 0.000 1.649 52 C CB 4.057 31.869 27.740 0.120 0.000 2.139 52 C HN 0.133 8.439 8.230 0.127 0.000 0.475 53 F N 0.645 120.620 119.950 0.043 0.000 2.368 53 F HA 0.276 4.902 4.527 -0.063 -0.138 0.362 53 F C 0.403 176.194 175.800 -0.015 0.000 1.137 53 F CA -0.407 57.582 58.000 -0.019 0.000 1.161 53 F CB -0.053 38.942 39.000 -0.008 0.000 1.265 53 F HN 0.033 8.588 8.300 0.426 0.000 0.530 54 H N 0.682 119.785 119.070 0.054 0.000 2.563 54 H HA 0.058 4.655 4.556 0.069 0.000 0.264 54 H C -1.081 174.283 175.328 0.060 0.000 0.957 54 H CA 0.180 56.261 56.048 0.054 0.000 1.173 54 H CB 1.068 30.841 29.762 0.019 0.000 1.420 54 H HN -0.241 7.966 8.280 -0.122 0.000 0.551 55 R N -1.292 118.982 120.500 -0.377 0.000 2.515 55 R HA 0.476 4.976 4.340 -0.066 -0.199 0.291 55 R C -2.817 173.400 176.300 -0.137 0.000 1.046 55 R CA -0.773 55.206 56.100 -0.203 0.000 0.914 55 R CB 2.922 33.070 30.300 -0.254 0.000 1.191 55 R HN -1.002 6.954 8.270 -0.524 0.000 0.435 56 I N 6.168 126.707 120.570 -0.052 0.000 2.468 56 I HA 0.386 4.645 4.170 -0.078 -0.136 0.285 56 I C -1.284 174.811 176.117 -0.036 0.000 1.039 56 I CA -0.730 60.547 61.300 -0.039 0.000 1.074 56 I CB 2.979 40.999 38.000 0.032 0.000 1.228 56 I HN 0.484 8.568 8.210 -0.021 0.114 0.436 57 I N 8.272 128.795 120.570 -0.078 0.000 2.390 57 I HA 0.615 4.794 4.170 0.015 0.000 0.283 57 I C -2.355 173.791 176.117 0.049 0.000 1.016 57 I CA -3.493 57.804 61.300 -0.004 0.000 1.151 57 I CB 2.474 40.491 38.000 0.028 0.000 1.293 57 I HN 0.572 8.694 8.210 -0.146 0.000 0.458 58 P HA -0.274 4.322 4.420 0.043 -0.151 0.265 58 P C 0.211 177.567 177.300 0.092 0.000 1.193 58 P CA 0.441 63.571 63.100 0.051 0.000 0.765 58 P CB -0.025 31.689 31.700 0.022 0.000 0.823 59 G N 4.056 112.922 108.800 0.109 0.000 2.179 59 G HA2 -0.326 3.711 3.960 0.129 0.000 0.260 59 G HA3 -0.326 3.700 3.960 0.111 0.000 0.260 59 G C -1.543 173.534 174.900 0.294 0.000 0.977 59 G CA 0.741 45.929 45.100 0.147 0.000 0.641 59 G HN 0.728 9.445 8.290 0.091 -0.372 0.533 60 F N 0.009 120.004 119.950 0.075 0.000 1.965 60 F HA 0.451 5.143 4.527 0.274 0.000 0.237 60 F C -2.490 173.303 175.800 -0.011 0.000 1.132 60 F CA -0.591 57.478 58.000 0.115 0.000 1.272 60 F CB 3.093 42.127 39.000 0.056 0.000 1.657 60 F HN -0.299 8.109 8.300 0.274 0.056 0.525 61 M N -6.666 112.830 119.600 -0.173 0.000 2.833 61 M HA 0.551 5.094 4.480 -0.115 -0.131 0.270 61 M C -2.594 173.570 176.300 -0.227 0.000 1.209 61 M CA -1.143 53.963 55.300 -0.323 0.000 0.826 61 M CB 2.445 34.531 32.600 -0.856 0.000 1.657 61 M HN -0.361 7.830 8.290 -0.164 0.000 0.492 62 C N 0.187 119.446 119.300 -0.067 0.000 2.303 62 C HA 0.357 4.808 4.460 -0.015 0.000 0.326 62 C C -1.406 173.696 174.990 0.186 0.000 1.285 62 C CA -0.746 58.296 59.018 0.039 0.000 1.675 62 C CB 2.175 29.919 27.740 0.005 0.000 2.289 62 C HN 0.425 8.660 8.230 0.008 0.000 0.512 63 Q N 6.321 126.174 119.800 0.089 0.000 2.293 63 Q HA 0.905 5.492 4.340 0.088 -0.195 0.261 63 Q C -1.271 174.528 176.000 -0.336 0.000 0.960 63 Q CA -1.773 54.008 55.803 -0.036 0.000 0.882 63 Q CB 3.446 32.117 28.738 -0.112 0.000 1.275 63 Q HN 0.549 8.825 8.270 0.010 0.000 0.445 64 G N 1.864 110.147 108.800 -0.861 0.000 2.975 64 G HA2 0.746 4.258 3.960 -0.747 0.000 0.291 64 G HA3 0.746 3.645 3.960 -1.768 0.000 0.291 64 G C -1.991 172.314 174.900 -0.991 0.000 1.334 64 G CA -1.018 43.373 45.100 -1.181 0.000 0.843 64 G HN 0.172 7.791 8.290 -1.118 0.000 0.548 65 G N -2.731 105.745 108.800 -0.540 0.000 2.179 65 G HA2 -0.403 3.705 3.960 0.245 0.000 0.220 65 G HA3 -0.403 3.823 3.960 0.183 -0.156 0.220 65 G C -1.252 173.795 174.900 0.246 0.000 0.990 65 G CA 0.177 45.333 45.100 0.092 0.000 0.646 65 G HN 0.223 8.210 8.290 -0.506 0.000 0.517 66 D N 1.988 122.392 120.400 0.006 0.000 2.517 66 D HA -0.007 4.504 4.640 -0.215 0.000 0.220 66 D C -0.650 175.485 176.300 -0.276 0.000 1.158 66 D CA -1.630 52.264 54.000 -0.177 0.000 0.992 66 D CB -1.919 38.700 40.800 -0.301 0.000 1.058 66 D HN -0.172 8.180 8.370 -0.030 0.000 0.516 67 F N -0.476 119.375 119.950 -0.166 0.000 2.773 67 F HA 0.135 4.486 4.527 -0.293 0.000 0.304 67 F C -0.548 175.009 175.800 -0.405 0.000 1.129 67 F CA -0.612 57.249 58.000 -0.232 0.000 1.378 67 F CB -0.679 38.331 39.000 0.017 0.000 1.095 67 F HN -0.496 7.656 8.300 -0.246 0.000 0.565 68 T N -4.284 109.795 114.554 -0.791 0.000 3.038 68 T HA 0.107 4.243 4.350 -0.358 0.000 0.244 68 T C 0.965 175.395 174.700 -0.449 0.000 1.016 68 T CA 0.858 62.628 62.100 -0.550 0.000 1.098 68 T CB 1.579 70.119 68.868 -0.547 0.000 0.954 68 T HN -0.527 7.348 8.240 -0.831 -0.133 0.469 69 R N -1.941 118.257 120.500 -0.504 0.000 2.469 69 R HA 0.186 4.450 4.340 -0.128 0.000 0.250 69 R C -0.676 175.515 176.300 -0.181 0.000 0.909 69 R CA -0.065 55.880 56.100 -0.258 0.000 1.050 69 R CB 2.261 32.441 30.300 -0.200 0.000 1.256 69 R HN -0.183 8.110 8.270 -0.562 -0.360 0.550 70 H N -4.098 114.877 119.070 -0.159 0.000 2.958 70 H HA -0.309 4.314 4.556 -0.116 -0.137 0.274 70 H C -1.093 174.102 175.328 -0.223 0.000 1.184 70 H CA 1.755 57.721 56.048 -0.136 0.000 1.143 70 H CB -2.583 27.143 29.762 -0.059 0.000 1.297 70 H HN -0.179 7.848 8.280 -0.686 -0.158 0.356 71 N N -5.546 112.942 118.700 -0.353 0.000 2.039 71 N HA 0.001 4.512 4.740 -0.382 0.000 0.228 71 N C -0.410 174.699 175.510 -0.668 0.000 1.369 71 N CA -0.136 52.664 53.050 -0.416 0.000 0.806 71 N CB 2.636 41.040 38.487 -0.139 0.000 1.190 71 N HN -0.597 7.783 8.380 -0.394 -0.236 0.506 72 G N -0.429 107.881 108.800 -0.817 0.000 2.232 72 G HA2 -0.272 3.655 3.960 -0.370 0.000 0.226 72 G HA3 -0.272 3.544 3.960 -0.241 0.000 0.226 72 G C 0.158 174.953 174.900 -0.176 0.000 0.996 72 G CA 0.720 45.566 45.100 -0.423 0.000 0.626 72 G HN 0.089 8.251 8.290 -0.743 -0.318 0.509 73 T N -1.455 112.988 114.554 -0.185 0.000 3.113 73 T HA 0.019 4.318 4.350 -0.086 0.000 0.256 73 T C 0.548 175.161 174.700 -0.146 0.000 1.131 73 T CA -0.034 61.993 62.100 -0.123 0.000 1.074 73 T CB 0.602 69.410 68.868 -0.098 0.000 0.944 73 T HN -0.293 8.073 8.240 -0.219 -0.257 0.516 74 G N 0.906 109.580 108.800 -0.209 0.000 3.099 74 G HA2 0.333 4.162 3.960 -0.218 0.000 0.151 74 G HA3 0.333 4.199 3.960 -0.310 -0.092 0.151 74 G C -1.114 173.621 174.900 -0.275 0.000 1.265 74 G CA -1.510 43.437 45.100 -0.255 0.000 0.981 74 G HN -0.560 7.846 8.290 -0.244 -0.263 0.601 75 G N 0.062 108.599 108.800 -0.437 0.000 2.719 75 G HA2 -0.296 3.204 3.960 -0.766 0.000 0.686 75 G HA3 -0.296 3.515 3.960 -0.248 0.000 0.686 75 G C -2.724 171.968 174.900 -0.346 0.000 1.201 75 G CA -0.428 44.398 45.100 -0.456 0.000 0.768 75 G HN -0.107 7.868 8.290 -0.553 -0.017 0.629 76 K N -0.172 120.056 120.400 -0.286 0.000 2.546 76 K HA 0.397 4.696 4.320 -0.035 0.000 0.264 76 K C -1.842 174.854 176.600 0.160 0.000 0.937 76 K CA -1.575 54.668 56.287 -0.072 0.000 0.833 76 K CB 3.010 35.395 32.500 -0.191 0.000 1.378 76 K HN -0.427 7.626 8.250 -0.330 0.000 0.432 77 S N -0.221 115.591 115.700 0.187 0.000 2.641 77 S HA 0.059 4.831 4.470 0.234 -0.162 0.261 77 S C 1.875 176.518 174.600 0.073 0.000 1.257 77 S CA -0.594 57.730 58.200 0.206 0.000 0.983 77 S CB 1.795 65.231 63.200 0.394 0.000 0.990 77 S HN -0.011 8.402 8.310 0.172 0.000 0.572 78 I N -6.009 114.405 120.570 -0.260 0.000 3.564 78 I HA 0.008 4.234 4.170 0.093 0.000 0.294 78 I C -0.357 175.529 176.117 -0.385 0.000 1.289 78 I CA 1.214 62.334 61.300 -0.300 0.000 1.325 78 I CB -0.154 37.509 38.000 -0.561 0.000 1.039 78 I HN 0.003 8.183 8.210 -0.493 -0.266 0.474 79 Y N -1.394 118.911 120.300 0.009 0.000 2.457 79 Y HA 0.038 4.565 4.550 -0.039 0.000 0.263 79 Y C 0.990 176.903 175.900 0.021 0.000 1.164 79 Y CA -1.387 56.697 58.100 -0.026 0.000 1.274 79 Y CB 0.313 38.710 38.460 -0.104 0.000 1.097 79 Y HN -0.468 7.608 8.280 -0.218 0.072 0.523 80 G N -2.223 106.654 108.800 0.129 0.000 2.176 80 G HA2 -0.441 3.546 3.960 0.046 0.000 0.253 80 G HA3 -0.441 3.567 3.960 0.079 0.000 0.253 80 G C -0.566 174.383 174.900 0.081 0.000 0.979 80 G CA 0.062 45.211 45.100 0.082 0.000 0.641 80 G HN -0.182 8.168 8.290 0.100 0.000 0.530 81 E N -2.174 118.108 120.200 0.136 0.000 2.401 81 E HA 0.110 4.507 4.350 0.079 0.000 0.280 81 E C -1.943 174.776 176.600 0.200 0.000 1.039 81 E CA -1.361 55.112 56.400 0.122 0.000 0.814 81 E CB 3.443 33.209 29.700 0.109 0.000 1.275 81 E HN -0.458 7.962 8.360 0.191 0.055 0.448 82 K N 0.744 121.229 120.400 0.142 0.000 2.382 82 K HA 0.087 4.683 4.320 0.208 -0.151 0.275 82 K C -0.143 176.582 176.600 0.209 0.000 1.009 82 K CA 1.249 57.627 56.287 0.151 0.000 0.970 82 K CB 0.514 33.033 32.500 0.032 0.000 0.934 82 K HN 0.082 8.386 8.250 0.090 0.000 0.479 83 F N 0.840 120.824 119.950 0.057 0.000 2.575 83 F HA 0.407 4.930 4.527 -0.006 0.000 0.330 83 F C -1.499 174.291 175.800 -0.016 0.000 1.056 83 F CA -2.781 55.227 58.000 0.012 0.000 0.964 83 F CB 2.583 41.580 39.000 -0.004 0.000 1.258 83 F HN 0.300 8.617 8.300 0.029 0.000 0.484 84 E N -1.565 118.697 120.200 0.103 0.000 2.408 84 E HA -0.325 4.111 4.350 -0.044 -0.112 0.259 84 E C -0.868 175.678 176.600 -0.090 0.000 1.110 84 E CA -0.226 56.166 56.400 -0.014 0.000 0.929 84 E CB 0.471 30.178 29.700 0.011 0.000 0.971 84 E HN -0.048 8.426 8.360 0.189 0.000 0.438 85 D N 2.218 122.545 120.400 -0.121 0.000 2.412 85 D HA -0.069 4.447 4.640 -0.207 0.000 0.257 85 D C -0.062 176.104 176.300 -0.224 0.000 1.217 85 D CA 1.253 55.134 54.000 -0.197 0.000 0.897 85 D CB 0.104 40.795 40.800 -0.180 0.000 1.132 85 D HN -0.182 8.403 8.370 -0.088 -0.267 0.493 86 E N 5.108 125.203 120.200 -0.174 0.000 2.046 86 E HA -0.289 4.020 4.350 -0.067 0.000 0.190 86 E C -0.940 175.534 176.600 -0.210 0.000 0.982 86 E CA 2.588 58.922 56.400 -0.110 0.000 0.800 86 E CB 0.722 30.419 29.700 -0.005 0.000 0.756 86 E HN 0.506 8.781 8.360 -0.142 0.000 0.449 87 N N -7.865 110.619 118.700 -0.360 0.000 3.355 87 N HA -0.060 4.377 4.740 -0.504 0.000 0.238 87 N C -2.158 172.980 175.510 -0.621 0.000 1.466 87 N CA -0.531 52.260 53.050 -0.432 0.000 0.882 87 N CB 0.696 39.094 38.487 -0.148 0.000 1.406 87 N HN -0.746 7.414 8.380 -0.368 0.000 0.500 88 F N -4.062 115.919 119.950 0.051 0.000 2.881 88 F HA 0.424 4.991 4.527 0.067 0.000 0.343 88 F C 0.317 176.137 175.800 0.033 0.000 1.233 88 F CA -2.350 55.683 58.000 0.056 0.000 1.262 88 F CB -0.956 38.083 39.000 0.065 0.000 0.980 88 F HN 0.258 8.523 8.300 -0.058 0.000 0.506 89 I N 0.923 121.554 120.570 0.102 0.000 2.179 89 I HA -0.367 3.842 4.170 0.064 0.000 0.242 89 I C 0.142 176.282 176.117 0.037 0.000 1.088 89 I CA 4.206 65.540 61.300 0.056 0.000 1.357 89 I CB 0.166 38.173 38.000 0.012 0.000 1.051 89 I HN -0.539 7.992 8.210 0.049 -0.292 0.409 90 L N -2.311 118.929 121.223 0.028 0.000 2.334 90 L HA 0.076 4.383 4.340 -0.055 0.000 0.277 90 L C -1.040 175.819 176.870 -0.020 0.000 1.075 90 L CA -0.555 54.268 54.840 -0.028 0.000 0.804 90 L CB 0.480 42.502 42.059 -0.061 0.000 1.174 90 L HN -0.189 8.070 8.230 0.048 0.000 0.438 91 K N -0.646 119.725 120.400 -0.048 0.000 2.245 91 K HA 0.211 4.529 4.320 -0.003 0.000 0.234 91 K C -0.466 176.055 176.600 -0.132 0.000 1.021 91 K CA -2.443 53.824 56.287 -0.034 0.000 0.898 91 K CB 2.105 34.624 32.500 0.031 0.000 1.163 91 K HN 0.016 8.234 8.250 -0.053 0.000 0.459 92 H N 1.306 120.375 119.070 -0.002 0.000 3.008 92 H HA 0.107 4.658 4.556 -0.008 0.000 0.268 92 H C 0.235 175.529 175.328 -0.058 0.000 1.323 92 H CA 0.348 56.371 56.048 -0.041 0.000 1.401 92 H CB -1.283 28.406 29.762 -0.122 0.000 1.556 92 H HN 0.193 8.938 8.280 0.215 -0.336 0.502 93 T N -0.362 114.210 114.554 0.030 0.000 3.060 93 T HA 0.067 4.427 4.350 0.016 0.000 0.249 93 T C -0.200 174.510 174.700 0.017 0.000 1.079 93 T CA -0.490 61.620 62.100 0.016 0.000 1.013 93 T CB 0.537 69.406 68.868 0.002 0.000 0.975 93 T HN -0.188 8.060 8.240 0.013 0.000 0.518 94 G N 0.721 109.535 108.800 0.024 0.000 2.317 94 G HA2 0.038 4.011 3.960 0.021 0.000 0.293 94 G HA3 0.038 4.013 3.960 0.026 0.000 0.293 94 G C -3.482 171.440 174.900 0.037 0.000 1.287 94 G CA -0.505 44.611 45.100 0.025 0.000 0.850 94 G HN -0.734 7.575 8.290 0.032 0.000 0.515 95 P HA -0.331 4.234 4.420 0.059 -0.110 0.269 95 P C -0.042 177.286 177.300 0.046 0.000 1.209 95 P CA 0.064 63.193 63.100 0.048 0.000 0.776 95 P CB 0.108 31.833 31.700 0.041 0.000 0.876 96 G N 1.829 110.663 108.800 0.058 0.000 2.213 96 G HA2 -0.350 3.650 3.960 0.066 0.000 0.236 96 G HA3 -0.350 3.633 3.960 0.038 0.000 0.236 96 G C -0.024 174.907 174.900 0.052 0.000 0.991 96 G CA -0.136 44.997 45.100 0.055 0.000 0.629 96 G HN 0.573 8.905 8.290 0.069 0.000 0.517 97 I N 2.286 122.886 120.570 0.050 0.000 2.648 97 I HA -0.144 4.020 4.170 -0.011 0.000 0.284 97 I C -1.306 174.790 176.117 -0.036 0.000 1.153 97 I CA 0.712 62.019 61.300 0.011 0.000 1.426 97 I CB -0.839 37.184 38.000 0.038 0.000 1.381 97 I HN -0.714 7.470 8.210 0.061 0.062 0.571 98 L N 8.412 129.477 121.223 -0.263 0.000 2.282 98 L HA 0.733 5.118 4.340 -0.238 -0.188 0.288 98 L C -1.440 175.082 176.870 -0.581 0.000 1.033 98 L CA -1.381 53.150 54.840 -0.515 0.000 0.807 98 L CB 2.210 43.583 42.059 -1.144 0.000 1.209 98 L HN 0.164 8.083 8.230 -0.341 0.106 0.423 99 T N 6.476 120.966 114.554 -0.107 0.000 2.900 99 T HA 0.458 5.059 4.350 0.194 -0.134 0.303 99 T C -1.541 173.425 174.700 0.445 0.000 1.142 99 T CA -1.930 60.301 62.100 0.218 0.000 1.007 99 T CB 2.148 71.260 68.868 0.407 0.000 1.156 99 T HN 0.373 8.660 8.240 0.078 0.000 0.490 100 M N 4.526 124.437 119.600 0.518 0.000 2.228 100 M HA -0.023 4.693 4.480 0.394 0.000 0.351 100 M C -0.784 175.550 176.300 0.056 0.000 1.233 100 M CA -1.883 53.601 55.300 0.306 0.000 1.129 100 M CB -0.360 32.328 32.600 0.146 0.000 1.604 100 M HN -0.075 8.539 8.290 0.539 0.000 0.457 101 A N 2.568 125.266 122.820 -0.203 0.000 2.322 101 A HA 0.131 4.145 4.320 -0.510 0.000 0.269 101 A C -2.037 175.500 177.584 -0.077 0.000 1.094 101 A CA -0.570 51.236 52.037 -0.386 0.000 0.807 101 A CB 1.104 19.815 19.000 -0.483 0.000 1.047 101 A HN 0.357 8.327 8.150 -0.106 0.116 0.487 102 N N -2.581 116.114 118.700 -0.009 0.000 3.020 102 N HA -0.007 4.704 4.740 -0.048 0.000 0.248 102 N C -1.565 173.951 175.510 0.010 0.000 1.480 102 N CA -0.381 52.643 53.050 -0.044 0.000 0.874 102 N CB 1.696 40.105 38.487 -0.129 0.000 1.433 102 N HN -0.186 8.244 8.380 0.084 0.000 0.530 103 A N -1.524 121.289 122.820 -0.011 0.000 2.708 103 A HA 0.349 4.695 4.320 0.043 0.000 0.293 103 A C -0.673 176.913 177.584 0.002 0.000 1.303 103 A CA -0.406 51.640 52.037 0.014 0.000 0.949 103 A CB -0.063 18.940 19.000 0.006 0.000 1.121 103 A HN 0.229 8.358 8.150 -0.035 0.000 0.542 104 G N -0.913 107.876 108.800 -0.020 0.000 2.434 104 G HA2 -0.195 3.752 3.960 -0.023 0.000 0.671 104 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.671 104 G C -3.310 171.567 174.900 -0.038 0.000 1.280 104 G CA -0.539 44.547 45.100 -0.022 0.000 0.975 104 G HN -0.348 8.173 8.290 -0.040 -0.255 0.510 105 P HA -0.169 4.423 4.420 0.024 -0.157 0.265 105 P C -0.752 176.540 177.300 -0.013 0.000 1.193 105 P CA 0.248 63.354 63.100 0.009 0.000 0.765 105 P CB -0.223 31.498 31.700 0.036 0.000 0.823 106 N N -0.837 117.844 118.700 -0.032 0.000 2.758 106 N HA -0.449 4.237 4.740 -0.090 0.000 0.248 106 N C -1.381 174.081 175.510 -0.079 0.000 1.076 106 N CA 1.733 54.747 53.050 -0.059 0.000 0.696 106 N CB -1.693 36.782 38.487 -0.019 0.000 0.979 106 N HN 0.301 8.908 8.380 -0.028 -0.244 0.550 107 T N -7.788 106.696 114.554 -0.117 0.000 3.487 107 T HA 0.088 4.390 4.350 -0.080 0.000 0.287 107 T C -0.128 174.471 174.700 -0.168 0.000 1.004 107 T CA -1.757 60.281 62.100 -0.104 0.000 0.977 107 T CB 1.341 70.174 68.868 -0.058 0.000 1.180 107 T HN -0.614 7.547 8.240 -0.132 0.000 0.490 108 N N 2.944 121.435 118.700 -0.349 0.000 2.497 108 N HA 0.067 4.616 4.740 -0.319 0.000 0.268 108 N C -0.164 175.168 175.510 -0.298 0.000 1.171 108 N CA 1.394 54.138 53.050 -0.510 0.000 0.948 108 N CB 1.184 38.924 38.487 -1.245 0.000 1.069 108 N HN -0.736 7.393 8.380 -0.417 0.000 0.460 109 G N 1.961 110.729 108.800 -0.053 0.000 2.542 109 G HA2 0.244 4.322 3.960 0.197 0.000 0.208 109 G HA3 0.244 4.250 3.960 0.076 0.000 0.208 109 G C -1.176 173.885 174.900 0.268 0.000 1.976 109 G CA 0.220 45.397 45.100 0.128 0.000 0.722 109 G HN 0.337 8.599 8.290 -0.046 0.000 0.798 110 S N -1.814 114.037 115.700 0.253 0.000 2.817 110 S HA 0.053 4.808 4.470 0.474 0.000 0.262 110 S C -0.253 174.669 174.600 0.537 0.000 1.051 110 S CA -0.359 58.108 58.200 0.445 0.000 1.185 110 S CB 1.350 64.891 63.200 0.568 0.000 1.152 110 S HN 0.079 8.493 8.310 0.174 0.000 0.653 111 Q N 1.038 121.016 119.800 0.295 0.000 2.259 111 Q HA 0.518 5.113 4.340 0.163 -0.157 0.246 111 Q C -0.557 175.580 176.000 0.228 0.000 0.920 111 Q CA -0.296 55.617 55.803 0.183 0.000 0.895 111 Q CB 2.378 31.143 28.738 0.045 0.000 1.220 111 Q HN -0.503 7.883 8.270 0.192 0.000 0.439 112 F N -2.905 117.113 119.950 0.114 0.000 2.662 112 F HA 0.583 5.305 4.527 0.013 -0.187 0.312 112 F C -2.497 173.404 175.800 0.168 0.000 1.113 112 F CA -2.145 55.931 58.000 0.127 0.000 0.951 112 F CB 3.106 42.341 39.000 0.392 0.000 1.344 112 F HN 0.207 8.189 8.300 -0.530 0.000 0.462 113 F N -2.296 117.834 119.950 0.300 0.000 2.469 113 F HA 0.620 5.353 4.527 0.044 -0.179 0.332 113 F C -0.170 175.803 175.800 0.288 0.000 1.103 113 F CA -3.471 54.619 58.000 0.150 0.000 0.979 113 F CB 2.397 41.409 39.000 0.019 0.000 1.137 113 F HN 0.311 8.793 8.300 0.303 0.000 0.463 114 I N 2.065 122.934 120.570 0.498 0.000 2.297 114 I HA 0.191 4.674 4.170 0.294 -0.136 0.291 114 I C -0.115 176.124 176.117 0.205 0.000 1.033 114 I CA -0.627 60.882 61.300 0.347 0.000 1.253 114 I CB 0.568 38.805 38.000 0.394 0.000 1.396 114 I HN 0.629 9.133 8.210 0.489 0.000 0.476 115 C N 8.237 127.641 119.300 0.173 0.000 2.662 115 C HA -0.002 4.657 4.460 0.101 -0.139 0.420 115 C C 1.316 176.364 174.990 0.098 0.000 1.314 115 C CA 0.865 59.958 59.018 0.125 0.000 1.963 115 C CB 0.485 28.305 27.740 0.132 0.000 2.686 115 C HN 0.724 9.060 8.230 0.176 0.000 0.609 116 T N 0.115 114.727 114.554 0.097 0.000 3.085 116 T HA 0.087 4.478 4.350 0.068 0.000 0.264 116 T C -0.798 173.958 174.700 0.094 0.000 1.019 116 T CA -0.871 61.279 62.100 0.083 0.000 0.910 116 T CB 0.501 69.410 68.868 0.067 0.000 1.059 116 T HN 0.248 8.558 8.240 0.117 0.000 0.542 117 A N -0.087 122.798 122.820 0.108 0.000 2.581 117 A HA 0.148 4.518 4.320 0.082 0.000 0.290 117 A C -2.568 175.042 177.584 0.042 0.000 1.119 117 A CA -0.733 51.365 52.037 0.101 0.000 0.670 117 A CB 2.208 21.316 19.000 0.179 0.000 1.280 117 A HN -0.672 7.489 8.150 0.111 0.055 0.425 118 K N -0.211 120.202 120.400 0.022 0.000 2.363 118 K HA -0.096 4.269 4.320 -0.041 -0.069 0.289 118 K C -0.292 176.140 176.600 -0.279 0.000 1.063 118 K CA 0.545 56.800 56.287 -0.052 0.000 0.967 118 K CB -0.236 32.263 32.500 -0.003 0.000 0.987 118 K HN 0.216 8.497 8.250 0.052 0.000 0.473 119 T N 5.083 119.336 114.554 -0.502 0.000 3.315 119 T HA 0.287 3.134 4.350 -2.505 0.000 0.275 119 T C 0.047 174.019 174.700 -1.213 0.000 1.598 119 T CA -2.429 58.802 62.100 -1.448 0.000 1.368 119 T CB -0.370 67.876 68.868 -1.038 0.000 1.079 119 T HN 0.465 8.535 8.240 -0.283 0.000 0.703 120 E N 3.151 122.962 120.200 -0.647 0.000 2.338 120 E HA -0.200 4.056 4.350 -0.155 0.000 0.197 120 E C 0.798 177.299 176.600 -0.165 0.000 1.007 120 E CA 2.300 58.564 56.400 -0.226 0.000 0.849 120 E CB -1.043 28.642 29.700 -0.026 0.000 0.774 120 E HN -0.063 7.997 8.360 -0.501 0.000 0.506 121 W N -3.687 117.557 121.300 -0.093 0.000 2.611 121 W HA -0.135 4.482 4.660 -0.072 0.000 0.251 121 W C 0.044 176.502 176.519 -0.102 0.000 1.265 121 W CA 0.503 57.786 57.345 -0.105 0.000 1.295 121 W CB -1.132 28.234 29.460 -0.156 0.000 1.129 121 W HN -0.324 7.655 8.180 -0.275 0.035 0.630 122 L N -3.444 117.511 121.223 -0.446 0.000 2.567 122 L HA 0.093 4.438 4.340 0.010 0.000 0.225 122 L C 0.083 176.885 176.870 -0.114 0.000 1.119 122 L CA -0.300 54.349 54.840 -0.318 0.000 0.871 122 L CB -0.352 41.197 42.059 -0.851 0.000 1.036 122 L HN -0.488 7.223 8.230 -0.782 0.050 0.459 123 D N 0.326 120.704 120.400 -0.037 0.000 2.493 123 D HA -0.173 4.677 4.640 0.350 0.000 0.240 123 D C 1.032 177.299 176.300 -0.056 0.000 1.142 123 D CA 2.313 56.395 54.000 0.137 0.000 0.872 123 D CB -0.106 40.755 40.800 0.101 0.000 1.173 123 D HN -0.799 7.411 8.370 -0.090 0.107 0.467 124 G N 1.963 110.616 108.800 -0.245 0.000 2.179 124 G HA2 -0.360 2.747 3.960 -1.421 0.000 0.260 124 G HA3 -0.360 3.268 3.960 -0.553 0.000 0.260 124 G C -0.211 174.000 174.900 -1.150 0.000 0.977 124 G CA 1.209 45.776 45.100 -0.888 0.000 0.641 124 G HN 0.567 8.799 8.290 -0.096 0.000 0.533 125 K N -2.460 117.666 120.400 -0.457 0.000 2.474 125 K HA 0.117 4.261 4.320 -0.294 0.000 0.204 125 K C -0.923 175.620 176.600 -0.094 0.000 1.220 125 K CA 0.132 56.289 56.287 -0.218 0.000 0.966 125 K CB 2.526 35.017 32.500 -0.015 0.000 1.049 125 K HN -0.400 7.675 8.250 -0.179 0.067 0.554 126 H N -0.586 118.651 119.070 0.279 0.000 2.589 126 H HA 0.220 4.972 4.556 0.326 0.000 0.351 126 H C -1.412 174.249 175.328 0.556 0.000 1.074 126 H CA -1.188 55.097 56.048 0.395 0.000 1.203 126 H CB 3.431 33.394 29.762 0.335 0.000 1.558 126 H HN -0.647 7.884 8.280 0.418 0.000 0.522 127 V N 5.209 125.414 119.914 0.486 0.000 2.405 127 V HA -0.067 4.274 4.120 0.369 0.000 0.264 127 V C -0.539 175.777 176.094 0.371 0.000 1.048 127 V CA -0.129 62.379 62.300 0.346 0.000 0.966 127 V CB 0.559 32.461 31.823 0.132 0.000 1.015 127 V HN 0.383 8.792 8.190 0.364 0.000 0.477 128 V N 7.732 127.783 119.914 0.228 0.000 2.521 128 V HA -0.207 4.076 4.120 0.052 -0.131 0.286 128 V C -0.137 176.110 176.094 0.256 0.000 1.034 128 V CA 1.386 63.744 62.300 0.096 0.000 1.045 128 V CB 0.279 32.039 31.823 -0.105 0.000 0.974 128 V HN 0.388 8.695 8.190 0.194 0.000 0.480 129 F N 1.468 121.447 119.950 0.050 0.000 2.899 129 F HA 0.444 5.080 4.527 0.181 0.000 0.337 129 F C -2.194 173.400 175.800 -0.343 0.000 1.129 129 F CA -1.761 56.246 58.000 0.012 0.000 1.128 129 F CB 1.944 40.921 39.000 -0.039 0.000 1.154 129 F HN 0.260 8.330 8.300 -0.383 0.000 0.531 130 G N -1.009 107.177 108.800 -1.023 0.000 2.430 130 G HA2 0.399 2.917 3.960 -2.499 0.000 0.300 130 G HA3 0.399 3.618 3.960 -1.274 -0.024 0.300 130 G C -3.186 171.121 174.900 -0.990 0.000 1.330 130 G CA 0.673 44.843 45.100 -1.549 0.000 0.813 130 G HN -0.794 7.045 8.290 -0.752 0.000 0.487 131 K N -2.739 117.264 120.400 -0.661 0.000 2.568 131 K HA 0.706 5.104 4.320 -0.148 -0.167 0.273 131 K C -1.246 175.333 176.600 -0.035 0.000 0.951 131 K CA -1.429 54.749 56.287 -0.181 0.000 0.854 131 K CB 4.359 36.884 32.500 0.041 0.000 1.424 131 K HN 0.263 8.107 8.250 -0.677 0.000 0.427 132 V N 2.878 122.807 119.914 0.024 0.000 2.599 132 V HA -0.325 3.780 4.120 -0.258 -0.139 0.300 132 V C -0.204 175.825 176.094 -0.109 0.000 1.034 132 V CA 2.130 64.362 62.300 -0.112 0.000 1.115 132 V CB 0.016 31.771 31.823 -0.113 0.000 0.934 132 V HN 0.335 8.442 8.190 0.039 0.107 0.485 133 K N 8.183 128.484 120.400 -0.165 0.000 2.161 133 K HA 0.066 4.354 4.320 -0.054 0.000 0.205 133 K C 0.409 176.947 176.600 -0.103 0.000 1.035 133 K CA 0.845 57.075 56.287 -0.096 0.000 0.970 133 K CB 1.795 34.251 32.500 -0.073 0.000 0.866 133 K HN 0.591 8.573 8.250 -0.257 0.114 0.461 134 E N -1.760 118.350 120.200 -0.149 0.000 2.256 134 E HA 0.189 4.485 4.350 -0.089 0.000 0.267 134 E C -0.953 175.553 176.600 -0.156 0.000 0.892 134 E CA -0.722 55.606 56.400 -0.119 0.000 0.775 134 E CB 2.294 31.940 29.700 -0.090 0.000 1.207 134 E HN -0.628 7.612 8.360 -0.199 0.000 0.420 135 G N 2.191 110.929 108.800 -0.103 0.000 2.131 135 G HA2 -0.306 3.618 3.960 -0.060 0.000 0.201 135 G HA3 -0.306 3.589 3.960 -0.107 0.000 0.201 135 G C 0.458 175.309 174.900 -0.082 0.000 1.000 135 G CA 0.173 45.219 45.100 -0.090 0.000 0.680 135 G HN 0.601 8.844 8.290 -0.079 0.000 0.514 136 M N -0.457 119.101 119.600 -0.071 0.000 2.279 136 M HA -0.246 4.203 4.480 -0.051 0.000 0.264 136 M C 0.551 176.837 176.300 -0.025 0.000 1.062 136 M CA 1.601 56.873 55.300 -0.046 0.000 1.099 136 M CB -0.213 32.369 32.600 -0.031 0.000 1.394 136 M HN 0.098 8.346 8.290 -0.070 0.000 0.426 137 N N -2.077 116.610 118.700 -0.022 0.000 2.223 137 N HA -0.275 4.459 4.740 -0.010 0.000 0.185 137 N C 2.253 177.761 175.510 -0.003 0.000 1.016 137 N CA 4.103 57.147 53.050 -0.011 0.000 0.863 137 N CB -0.633 37.849 38.487 -0.009 0.000 0.983 137 N HN 0.232 8.586 8.380 -0.026 0.010 0.429 138 I N 0.369 120.937 120.570 -0.004 0.000 2.252 138 I HA -0.501 3.687 4.170 0.030 0.000 0.245 138 I C 1.332 177.455 176.117 0.010 0.000 1.102 138 I CA 3.927 65.236 61.300 0.015 0.000 1.385 138 I CB -0.141 37.869 38.000 0.016 0.000 1.064 138 I HN -0.644 7.454 8.210 -0.014 0.104 0.414 139 V N 0.882 120.792 119.914 -0.008 0.000 2.407 139 V HA -0.511 3.589 4.120 -0.033 0.000 0.248 139 V C 2.200 178.292 176.094 -0.004 0.000 1.055 139 V CA 4.237 66.530 62.300 -0.012 0.000 1.049 139 V CB -0.398 31.429 31.823 0.006 0.000 0.662 139 V HN -0.697 7.483 8.190 -0.016 0.000 0.455 140 E N -0.709 119.490 120.200 -0.002 0.000 2.110 140 E HA -0.341 4.006 4.350 -0.006 0.000 0.193 140 E C 2.273 178.861 176.600 -0.020 0.000 0.988 140 E CA 2.904 59.299 56.400 -0.008 0.000 0.804 140 E CB -0.304 29.390 29.700 -0.010 0.000 0.745 140 E HN -0.398 7.960 8.360 -0.003 0.000 0.458 141 A N -0.912 121.907 122.820 -0.002 0.000 1.930 141 A HA -0.214 4.064 4.320 -0.070 0.000 0.217 141 A C 1.982 179.601 177.584 0.059 0.000 1.175 141 A CA 2.753 54.789 52.037 -0.001 0.000 0.627 141 A CB -0.600 18.440 19.000 0.066 0.000 0.815 141 A HN -0.392 7.673 8.150 0.009 0.090 0.443 142 M N -2.183 117.491 119.600 0.122 0.000 2.117 142 M HA -0.408 4.356 4.480 0.474 0.000 0.262 142 M C 2.416 178.804 176.300 0.146 0.000 1.065 142 M CA 3.795 59.221 55.300 0.211 0.000 1.114 142 M CB -0.032 32.561 32.600 -0.012 0.000 1.361 142 M HN -0.232 8.100 8.290 0.070 0.000 0.408 143 E N -0.362 119.855 120.200 0.029 0.000 2.160 143 E HA -0.373 3.987 4.350 0.017 0.000 0.195 143 E C 2.359 178.940 176.600 -0.031 0.000 0.991 143 E CA 3.132 59.535 56.400 0.005 0.000 0.810 143 E CB -0.262 29.436 29.700 -0.005 0.000 0.742 143 E HN -0.295 8.072 8.360 0.011 0.000 0.466 144 R N -2.476 117.944 120.500 -0.133 0.000 2.237 144 R HA -0.192 4.050 4.340 -0.164 0.000 0.219 144 R C 1.586 177.693 176.300 -0.323 0.000 1.080 144 R CA 2.194 58.139 56.100 -0.258 0.000 0.995 144 R CB -0.189 29.885 30.300 -0.375 0.000 0.875 144 R HN -0.714 7.458 8.270 -0.142 0.013 0.462 145 F N -3.010 116.937 119.950 -0.005 0.000 2.797 145 F HA 0.133 4.664 4.527 0.006 0.000 0.302 145 F C 0.255 176.058 175.800 0.005 0.000 1.130 145 F CA 0.711 58.712 58.000 0.003 0.000 1.387 145 F CB -0.005 38.999 39.000 0.006 0.000 1.107 145 F HN -0.489 7.653 8.300 -0.033 0.139 0.577 146 G N -1.770 107.099 108.800 0.116 0.000 2.535 146 G HA2 0.464 4.479 3.960 0.092 0.000 0.303 146 G HA3 0.464 4.580 3.960 0.054 -0.123 0.303 146 G C -1.539 173.388 174.900 0.045 0.000 1.237 146 G CA -1.000 44.145 45.100 0.075 0.000 0.986 146 G HN -0.495 7.664 8.290 0.068 0.172 0.494 147 S N -2.180 113.542 115.700 0.037 0.000 2.727 147 S HA 0.242 4.725 4.470 0.021 0.000 0.278 147 S C 0.960 175.576 174.600 0.026 0.000 1.186 147 S CA -1.148 57.069 58.200 0.029 0.000 0.836 147 S CB 1.294 64.515 63.200 0.035 0.000 1.186 147 S HN -0.343 7.988 8.310 0.036 0.000 0.499 148 R N 0.254 120.767 120.500 0.021 0.000 2.206 148 R HA -0.393 3.956 4.340 0.015 0.000 0.240 148 R C 0.985 177.301 176.300 0.027 0.000 1.117 148 R CA 3.632 59.744 56.100 0.019 0.000 0.915 148 R CB -0.373 29.935 30.300 0.013 0.000 0.888 148 R HN 0.484 8.765 8.270 0.019 0.000 0.432 149 N N -3.132 115.586 118.700 0.030 0.000 2.235 149 N HA 0.155 4.920 4.740 0.042 0.000 0.209 149 N C -1.078 174.453 175.510 0.036 0.000 1.122 149 N CA -0.298 52.774 53.050 0.037 0.000 0.845 149 N CB 0.622 39.131 38.487 0.036 0.000 1.004 149 N HN 0.062 8.459 8.380 0.029 0.000 0.499 150 G N -1.901 106.915 108.800 0.028 0.000 2.179 150 G HA2 -0.486 3.647 3.960 0.003 0.000 0.220 150 G HA3 -0.486 3.473 3.960 -0.002 0.000 0.220 150 G C -0.893 174.027 174.900 0.033 0.000 0.990 150 G CA -0.229 44.879 45.100 0.013 0.000 0.646 150 G HN -0.183 7.946 8.290 0.030 0.179 0.517 151 K N 1.373 121.801 120.400 0.046 0.000 2.451 151 K HA -0.097 4.263 4.320 0.066 0.000 0.280 151 K C -0.511 176.130 176.600 0.068 0.000 1.020 151 K CA 0.255 56.577 56.287 0.058 0.000 1.008 151 K CB 0.823 33.355 32.500 0.052 0.000 0.917 151 K HN -0.463 7.813 8.250 0.043 0.000 0.478 152 T N 1.421 116.023 114.554 0.080 0.000 2.875 152 T HA 0.602 5.240 4.350 0.123 -0.214 0.284 152 T C 0.718 175.478 174.700 0.101 0.000 0.995 152 T CA -2.429 59.733 62.100 0.104 0.000 1.060 152 T CB 1.359 70.287 68.868 0.099 0.000 0.967 152 T HN 0.186 8.474 8.240 0.079 0.000 0.476 153 S N 2.424 118.213 115.700 0.148 0.000 2.528 153 S HA -0.031 4.498 4.470 0.098 0.000 0.219 153 S C -0.491 174.167 174.600 0.097 0.000 0.985 153 S CA 1.280 59.562 58.200 0.137 0.000 0.914 153 S CB 0.729 64.039 63.200 0.183 0.000 0.776 153 S HN 0.570 9.006 8.310 0.210 0.000 0.526 154 K N -0.746 119.670 120.400 0.027 0.000 2.509 154 K HA 0.127 4.415 4.320 -0.053 0.000 0.266 154 K C -2.228 174.302 176.600 -0.117 0.000 0.987 154 K CA -1.180 55.044 56.287 -0.105 0.000 0.868 154 K CB 3.522 35.824 32.500 -0.329 0.000 1.421 154 K HN -0.849 7.388 8.250 0.039 0.036 0.444 155 K N 2.641 122.982 120.400 -0.099 0.000 2.316 155 K HA 0.018 4.330 4.320 -0.014 0.000 0.289 155 K C -1.170 175.386 176.600 -0.073 0.000 1.070 155 K CA -0.582 55.674 56.287 -0.051 0.000 0.928 155 K CB 0.372 32.854 32.500 -0.030 0.000 1.039 155 K HN 0.059 8.568 8.250 -0.095 -0.316 0.480 156 I N 7.394 127.960 120.570 -0.007 0.000 2.328 156 I HA 0.592 4.914 4.170 -0.054 -0.184 0.287 156 I C -0.628 175.593 176.117 0.174 0.000 1.012 156 I CA -2.615 58.701 61.300 0.027 0.000 1.195 156 I CB -0.314 37.714 38.000 0.047 0.000 1.350 156 I HN 0.507 8.743 8.210 0.043 0.000 0.464 157 T N 3.155 117.788 114.554 0.133 0.000 2.924 157 T HA 0.756 5.337 4.350 0.159 -0.135 0.291 157 T C -0.415 174.382 174.700 0.162 0.000 1.045 157 T CA -2.933 59.251 62.100 0.139 0.000 1.015 157 T CB 3.332 72.236 68.868 0.061 0.000 1.103 157 T HN 0.579 8.868 8.240 0.083 0.000 0.496 158 I N 1.931 122.553 120.570 0.087 0.000 2.269 158 I HA 0.208 4.577 4.170 0.095 -0.142 0.293 158 I C -0.151 175.982 176.117 0.026 0.000 1.106 158 I CA -0.250 61.057 61.300 0.013 0.000 1.248 158 I CB -0.878 36.956 38.000 -0.276 0.000 1.444 158 I HN 0.560 8.795 8.210 0.042 0.000 0.497 159 A N 9.249 132.116 122.820 0.079 0.000 1.969 159 A HA -0.180 4.172 4.320 0.052 0.000 0.218 159 A C -0.538 177.092 177.584 0.076 0.000 1.169 159 A CA 2.228 54.309 52.037 0.073 0.000 0.635 159 A CB 0.261 19.314 19.000 0.088 0.000 0.810 159 A HN 0.510 8.726 8.150 0.111 0.000 0.445 160 D N -5.479 114.987 120.400 0.110 0.000 2.622 160 D HA 0.192 4.865 4.640 0.054 0.000 0.255 160 D C -2.371 173.960 176.300 0.051 0.000 1.246 160 D CA -0.402 53.665 54.000 0.110 0.000 0.795 160 D CB 3.102 44.031 40.800 0.216 0.000 1.369 160 D HN -0.785 7.670 8.370 0.141 0.000 0.425 161 C N -2.672 116.537 119.300 -0.151 0.000 3.312 161 C HA 0.976 4.905 4.460 -1.095 -0.125 0.332 161 C C -1.750 172.805 174.990 -0.725 0.000 1.340 161 C CA -2.995 55.675 59.018 -0.580 0.000 1.265 161 C CB 4.403 32.068 27.740 -0.124 0.000 1.563 161 C HN 0.332 8.503 8.230 -0.099 0.000 0.471 162 G N -1.616 106.583 108.800 -1.002 0.000 2.320 162 G HA2 0.036 3.985 3.960 -0.210 0.000 0.296 162 G HA3 0.036 3.909 3.960 -0.144 0.000 0.296 162 G C -3.763 171.084 174.900 -0.088 0.000 1.306 162 G CA 0.467 45.354 45.100 -0.355 0.000 0.836 162 G HN -0.325 7.258 8.290 -1.178 0.000 0.517 163 Q N 0.000 119.870 119.800 0.117 0.000 2.315 163 Q HA 0.000 4.549 4.340 0.159 -0.113 0.214 163 Q CA 0.000 55.897 55.803 0.157 0.000 1.022 163 Q CB 0.000 28.783 28.738 0.075 0.000 1.108 163 Q HN 0.000 8.336 8.270 0.110 0.000 0.481