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 1k3q_1_A DATA FIRST_RESID 14 DATA SEQUENCE ATQRFLIEKF SQEQIGENIV CRVICTTGQI PIRDLSADIS QVLKEKRSIK DATA SEQUENCE KVWTFGRNPA CDYHLGNISR LSNKHFQILL GEDGNLLLND ISTNGTWLNG DATA SEQUENCE QKVEKNSNQL LSQGDEITVG VGVESDILSL VIFINDKFKQ CLEQNKVDRI DATA SEQUENCE R 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 14 A HA 0.000 4.325 4.320 0.008 0.000 0.244 14 A C 0.000 177.586 177.584 0.003 0.000 1.274 14 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 14 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 15 T N 0.400 114.964 114.554 0.016 0.000 3.400 15 T HA 0.161 4.535 4.350 0.040 0.000 0.364 15 T C 0.208 174.977 174.700 0.115 0.000 1.636 15 T CA -0.910 61.223 62.100 0.055 0.000 1.211 15 T CB 0.148 69.035 68.868 0.032 0.000 1.180 15 T HN 0.078 8.328 8.240 0.017 0.000 0.730 16 Q N 3.597 123.452 119.800 0.091 0.000 2.049 16 Q HA -0.309 4.082 4.340 0.085 0.000 0.198 16 Q C 1.397 177.463 176.000 0.110 0.000 0.971 16 Q CA 3.511 59.367 55.803 0.088 0.000 0.833 16 Q CB -0.027 28.746 28.738 0.059 0.000 0.896 16 Q HN 0.027 8.338 8.270 0.069 0.000 0.434 17 R N -0.574 120.001 120.500 0.125 0.000 2.092 17 R HA -0.196 4.192 4.340 0.079 0.000 0.231 17 R C 2.587 178.980 176.300 0.154 0.000 1.119 17 R CA 1.997 58.169 56.100 0.120 0.000 0.970 17 R CB -0.880 29.491 30.300 0.118 0.000 0.864 17 R HN 0.310 8.652 8.270 0.120 0.000 0.440 18 F N 0.209 120.178 119.950 0.033 0.000 2.171 18 F HA -0.120 4.582 4.527 0.035 -0.154 0.300 18 F C 2.500 178.329 175.800 0.049 0.000 1.090 18 F CA 3.093 61.114 58.000 0.036 0.000 1.293 18 F CB -0.237 38.779 39.000 0.027 0.000 1.013 18 F HN -0.133 8.388 8.300 0.368 0.000 0.486 19 L N -1.700 119.652 121.223 0.214 0.000 2.046 19 L HA -0.406 4.025 4.340 0.150 0.000 0.208 19 L C 2.107 179.066 176.870 0.149 0.000 1.077 19 L CA 3.300 58.233 54.840 0.155 0.000 0.747 19 L CB -0.155 41.987 42.059 0.138 0.000 0.896 19 L HN -0.518 7.836 8.230 0.229 0.013 0.432 20 I N -3.239 117.412 120.570 0.135 0.000 2.315 20 I HA -0.403 3.939 4.170 0.287 0.000 0.248 20 I C 2.892 179.079 176.117 0.117 0.000 1.117 20 I CA 1.340 62.730 61.300 0.150 0.000 1.404 20 I CB -1.553 36.476 38.000 0.048 0.000 1.071 20 I HN -0.788 7.492 8.210 0.116 0.000 0.419 21 E N 0.957 121.160 120.200 0.005 0.000 2.118 21 E HA -0.393 3.930 4.350 -0.046 0.000 0.195 21 E C 2.154 178.735 176.600 -0.033 0.000 0.992 21 E CA 3.308 59.662 56.400 -0.076 0.000 0.804 21 E CB -0.578 28.951 29.700 -0.285 0.000 0.741 21 E HN -0.440 7.824 8.360 -0.012 0.089 0.458 22 K N -2.854 117.542 120.400 -0.007 0.000 2.283 22 K HA -0.242 4.058 4.320 -0.033 0.000 0.202 22 K C 1.459 178.077 176.600 0.030 0.000 1.048 22 K CA 2.198 58.484 56.287 -0.003 0.000 0.948 22 K CB -0.105 32.395 32.500 0.000 0.000 0.742 22 K HN -0.747 7.394 8.250 0.003 0.111 0.458 23 F N -2.363 117.571 119.950 -0.028 0.000 2.095 23 F HA -0.256 4.266 4.527 -0.009 0.000 0.298 23 F C 1.101 176.890 175.800 -0.018 0.000 1.104 23 F CA 2.655 60.645 58.000 -0.016 0.000 1.232 23 F CB 0.094 39.087 39.000 -0.012 0.000 0.987 23 F HN -0.475 7.804 8.300 0.257 0.175 0.475 24 S N -3.286 112.538 115.700 0.208 0.000 2.362 24 S HA -0.215 4.339 4.470 0.140 0.000 0.221 24 S C 0.786 175.417 174.600 0.051 0.000 1.032 24 S CA 2.193 60.461 58.200 0.114 0.000 0.973 24 S CB 0.831 64.071 63.200 0.067 0.000 0.849 24 S HN -0.400 8.026 8.310 0.194 0.000 0.465 25 Q N -0.419 119.395 119.800 0.022 0.000 1.907 25 Q HA -0.485 3.845 4.340 -0.017 0.000 0.186 25 Q C -0.995 175.005 176.000 -0.001 0.000 2.907 25 Q CA 2.403 58.204 55.803 -0.003 0.000 0.280 25 Q CB -1.166 27.567 28.738 -0.009 0.000 0.444 25 Q HN -0.402 7.882 8.270 0.023 0.000 0.393 26 E N 1.851 122.056 120.200 0.009 0.000 2.134 26 E HA 0.133 4.487 4.350 0.006 0.000 0.278 26 E C -1.169 175.441 176.600 0.018 0.000 0.959 26 E CA -0.693 55.713 56.400 0.010 0.000 0.783 26 E CB 0.647 30.353 29.700 0.010 0.000 1.095 26 E HN -0.071 8.262 8.360 0.013 0.035 0.399 27 Q N 6.140 125.950 119.800 0.017 0.000 2.368 27 Q HA 0.213 4.568 4.340 0.026 0.000 0.263 27 Q C -1.399 174.619 176.000 0.029 0.000 1.009 27 Q CA -0.956 54.861 55.803 0.023 0.000 0.818 27 Q CB 1.005 29.755 28.738 0.020 0.000 1.239 27 Q HN 0.258 8.535 8.270 0.013 0.000 0.464 28 I N 3.040 123.630 120.570 0.033 0.000 2.474 28 I HA -0.017 4.174 4.170 0.035 0.000 0.287 28 I C 0.930 177.077 176.117 0.050 0.000 1.048 28 I CA -0.549 60.774 61.300 0.038 0.000 1.383 28 I CB -0.030 37.992 38.000 0.038 0.000 1.412 28 I HN 0.421 8.650 8.210 0.032 0.000 0.531 29 G N 6.370 115.204 108.800 0.056 0.000 2.289 29 G HA2 -0.297 3.708 3.960 0.075 0.000 0.280 29 G HA3 -0.297 3.714 3.960 0.085 0.000 0.280 29 G C 0.159 175.111 174.900 0.087 0.000 1.089 29 G CA 0.124 45.270 45.100 0.077 0.000 0.939 29 G HN 0.358 8.677 8.290 0.049 0.000 0.499 30 E N 0.047 120.291 120.200 0.073 0.000 2.058 30 E HA -0.322 4.068 4.350 0.066 0.000 0.194 30 E C -1.184 175.482 176.600 0.109 0.000 0.997 30 E CA 2.116 58.561 56.400 0.075 0.000 0.801 30 E CB 0.365 30.100 29.700 0.058 0.000 0.746 30 E HN 0.580 8.976 8.360 0.060 0.000 0.450 31 N N -7.723 111.052 118.700 0.126 0.000 2.537 31 N HA 0.001 4.912 4.740 0.285 0.000 0.239 31 N C -2.180 173.391 175.510 0.103 0.000 1.402 31 N CA -0.273 52.890 53.050 0.188 0.000 1.311 31 N CB -0.129 38.459 38.487 0.167 0.000 1.386 31 N HN -0.400 8.038 8.380 0.097 0.000 0.561 32 I N -1.171 119.429 120.570 0.051 0.000 2.496 32 I HA -0.046 4.168 4.170 -0.072 -0.088 0.285 32 I C -0.377 175.540 176.117 -0.332 0.000 1.080 32 I CA -0.813 60.442 61.300 -0.076 0.000 1.404 32 I CB -0.660 37.330 38.000 -0.016 0.000 1.403 32 I HN -0.340 7.929 8.210 0.098 0.000 0.539 33 V N 4.003 123.613 119.914 -0.506 0.000 2.326 33 V HA -0.103 3.104 4.120 -1.521 0.000 0.238 33 V C -0.142 175.721 176.094 -0.385 0.000 1.038 33 V CA 2.316 64.144 62.300 -0.786 0.000 1.032 33 V CB 1.063 32.525 31.823 -0.603 0.000 0.675 33 V HN 0.614 8.481 8.190 -0.338 0.120 0.467 34 C N -5.211 113.890 119.300 -0.332 0.000 3.239 34 C HA 0.429 4.914 4.460 -0.099 -0.085 0.317 34 C C -2.484 172.417 174.990 -0.149 0.000 1.310 34 C CA -1.248 57.655 59.018 -0.191 0.000 1.371 34 C CB 4.273 31.896 27.740 -0.194 0.000 1.714 34 C HN -0.308 7.666 8.230 -0.428 0.000 0.473 35 R N 1.975 122.468 120.500 -0.012 0.000 2.599 35 R HA 0.458 4.878 4.340 -0.007 -0.084 0.295 35 R C -2.157 174.188 176.300 0.075 0.000 0.963 35 R CA -1.669 54.450 56.100 0.031 0.000 0.883 35 R CB 3.516 33.850 30.300 0.056 0.000 1.171 35 R HN 1.119 9.291 8.270 0.053 0.129 0.450 36 V N 7.022 127.004 119.914 0.112 0.000 2.370 36 V HA 0.593 4.910 4.120 0.060 -0.162 0.279 36 V C -1.446 174.737 176.094 0.149 0.000 1.029 36 V CA -0.727 61.647 62.300 0.122 0.000 0.870 36 V CB 1.303 33.196 31.823 0.116 0.000 0.984 36 V HN 0.426 8.705 8.190 0.149 0.000 0.451 37 I N 6.454 127.067 120.570 0.072 0.000 2.410 37 I HA 0.388 4.596 4.170 0.063 0.000 0.286 37 I C -1.343 174.804 176.117 0.050 0.000 1.009 37 I CA -1.500 59.820 61.300 0.034 0.000 1.111 37 I CB 2.939 40.882 38.000 -0.095 0.000 1.262 37 I HN 1.206 9.335 8.210 0.058 0.116 0.443 38 C N 9.213 128.565 119.300 0.086 0.000 2.540 38 C HA 0.144 4.638 4.460 0.058 0.000 0.377 38 C C 0.782 175.790 174.990 0.030 0.000 1.274 38 C CA 0.230 59.291 59.018 0.072 0.000 1.718 38 C CB 0.857 28.666 27.740 0.116 0.000 2.391 38 C HN 0.901 9.199 8.230 0.114 0.000 0.565 39 T N 6.835 121.397 114.554 0.013 0.000 3.067 39 T HA -0.123 4.228 4.350 0.001 0.000 0.257 39 T C 0.852 175.552 174.700 0.000 0.000 1.105 39 T CA 2.226 64.328 62.100 0.003 0.000 1.104 39 T CB -0.103 68.766 68.868 0.003 0.000 0.925 39 T HN 0.544 8.790 8.240 0.010 0.000 0.498 40 T N -0.864 113.690 114.554 0.000 0.000 3.148 40 T HA 0.027 4.371 4.350 -0.010 0.000 0.253 40 T C 0.445 175.146 174.700 0.002 0.000 1.134 40 T CA -0.132 61.965 62.100 -0.005 0.000 1.051 40 T CB 0.006 68.866 68.868 -0.014 0.000 0.959 40 T HN -0.619 7.590 8.240 0.005 0.034 0.525 41 G N 2.727 111.534 108.800 0.011 0.000 2.462 41 G HA2 -0.291 3.679 3.960 0.016 0.000 0.283 41 G HA3 -0.291 3.672 3.960 0.005 0.000 0.283 41 G C -1.032 173.877 174.900 0.016 0.000 1.043 41 G CA 0.300 45.407 45.100 0.012 0.000 1.300 41 G HN -0.270 7.958 8.290 0.015 0.071 0.518 42 Q N -1.230 118.589 119.800 0.032 0.000 2.451 42 Q HA 0.083 4.434 4.340 0.018 0.000 0.216 42 Q C -0.643 175.386 176.000 0.047 0.000 0.746 42 Q CA 0.162 55.984 55.803 0.032 0.000 0.940 42 Q CB 3.087 31.845 28.738 0.033 0.000 1.311 42 Q HN -0.009 8.289 8.270 0.046 0.000 0.481 43 I N 0.593 121.218 120.570 0.091 0.000 2.493 43 I HA 0.266 4.468 4.170 0.053 0.000 0.298 43 I C -2.540 173.630 176.117 0.088 0.000 0.998 43 I CA -3.410 57.956 61.300 0.110 0.000 1.137 43 I CB 0.591 38.760 38.000 0.280 0.000 1.310 43 I HN -0.850 7.424 8.210 0.105 0.000 0.445 44 P HA 0.143 4.572 4.420 0.014 0.000 0.275 44 P C -0.786 176.528 177.300 0.023 0.000 1.227 44 P CA -0.665 62.436 63.100 0.002 0.000 0.781 44 P CB 0.829 32.507 31.700 -0.036 0.000 0.906 45 I N 1.045 121.638 120.570 0.037 0.000 2.741 45 I HA -0.177 4.258 4.170 0.142 -0.180 0.288 45 I C 0.338 176.481 176.117 0.043 0.000 1.192 45 I CA 1.289 62.626 61.300 0.062 0.000 1.426 45 I CB -0.134 37.865 38.000 -0.001 0.000 1.367 45 I HN 0.146 8.366 8.210 0.017 0.000 0.563 46 R N 6.775 127.347 120.500 0.120 0.000 2.888 46 R HA 0.363 4.709 4.340 0.011 0.000 0.266 46 R C -2.001 174.356 176.300 0.094 0.000 1.020 46 R CA -2.392 53.753 56.100 0.074 0.000 0.963 46 R CB 3.188 33.497 30.300 0.015 0.000 1.197 46 R HN 0.189 8.604 8.270 0.242 0.000 0.481 47 D N -0.066 120.358 120.400 0.040 0.000 2.481 47 D HA 0.208 4.844 4.640 -0.007 0.000 0.246 47 D C -0.835 175.438 176.300 -0.046 0.000 1.109 47 D CA -0.395 53.605 54.000 -0.001 0.000 0.845 47 D CB 1.270 42.071 40.800 0.001 0.000 1.160 47 D HN 0.162 8.550 8.370 0.029 0.000 0.534 48 L N 4.646 125.738 121.223 -0.219 0.000 2.331 48 L HA 0.204 4.400 4.340 -0.240 0.000 0.278 48 L C -0.840 175.893 176.870 -0.228 0.000 1.106 48 L CA 0.040 54.568 54.840 -0.520 0.000 0.824 48 L CB 0.910 42.073 42.059 -1.494 0.000 1.142 48 L HN 0.938 8.943 8.230 -0.216 0.096 0.443 49 S N 2.468 118.324 115.700 0.259 0.000 2.595 49 S HA 0.254 4.846 4.470 -0.034 -0.143 0.281 49 S C -2.071 172.771 174.600 0.403 0.000 1.117 49 S CA -1.182 57.140 58.200 0.203 0.000 0.873 49 S CB 3.338 66.612 63.200 0.123 0.000 1.108 49 S HN 0.044 8.741 8.310 0.646 0.000 0.477 50 A N -0.222 122.706 122.820 0.179 0.000 2.520 50 A HA 0.163 4.587 4.320 0.173 0.000 0.298 50 A C -2.659 175.069 177.584 0.240 0.000 1.051 50 A CA -0.741 51.419 52.037 0.205 0.000 0.690 50 A CB 2.925 22.074 19.000 0.248 0.000 1.281 50 A HN 0.401 8.558 8.150 0.012 0.000 0.402 51 D N 0.898 121.411 120.400 0.187 0.000 2.302 51 D HA 0.001 4.761 4.640 0.201 0.000 0.248 51 D C 1.012 177.428 176.300 0.192 0.000 1.094 51 D CA 0.530 54.637 54.000 0.178 0.000 0.897 51 D CB 1.816 42.679 40.800 0.105 0.000 1.200 51 D HN 0.071 8.522 8.370 0.135 0.000 0.429 52 I N 2.774 123.445 120.570 0.168 0.000 2.179 52 I HA -0.469 3.766 4.170 0.108 0.000 0.242 52 I C 1.311 177.465 176.117 0.062 0.000 1.088 52 I CA 4.090 65.446 61.300 0.095 0.000 1.357 52 I CB 0.218 38.234 38.000 0.026 0.000 1.051 52 I HN 0.376 8.684 8.210 0.164 0.000 0.409 53 S N -0.754 114.979 115.700 0.055 0.000 2.383 53 S HA -0.383 4.104 4.470 0.027 0.000 0.229 53 S C 1.725 176.349 174.600 0.040 0.000 1.030 53 S CA 3.702 61.925 58.200 0.038 0.000 1.002 53 S CB -0.788 62.433 63.200 0.034 0.000 0.829 53 S HN 0.250 8.597 8.310 0.062 0.000 0.467 54 Q N 0.270 120.102 119.800 0.053 0.000 2.119 54 Q HA -0.165 4.195 4.340 0.032 0.000 0.201 54 Q C 2.350 178.382 176.000 0.053 0.000 0.972 54 Q CA 2.644 58.475 55.803 0.046 0.000 0.847 54 Q CB -0.612 28.154 28.738 0.047 0.000 0.903 54 Q HN 0.229 8.526 8.270 0.066 0.013 0.433 55 V N 0.804 120.765 119.914 0.078 0.000 2.307 55 V HA -0.421 3.751 4.120 0.086 0.000 0.245 55 V C 1.294 177.418 176.094 0.050 0.000 1.045 55 V CA 4.398 66.748 62.300 0.084 0.000 1.024 55 V CB -0.142 31.755 31.823 0.124 0.000 0.651 55 V HN -0.523 7.624 8.190 0.094 0.099 0.449 56 L N -3.033 118.211 121.223 0.035 0.000 2.156 56 L HA -0.202 4.148 4.340 0.018 0.000 0.208 56 L C 1.713 178.594 176.870 0.019 0.000 1.095 56 L CA 2.363 57.215 54.840 0.020 0.000 0.770 56 L CB 0.308 42.373 42.059 0.010 0.000 0.914 56 L HN -0.179 8.074 8.230 0.038 0.000 0.439 57 K N -1.220 119.193 120.400 0.022 0.000 2.098 57 K HA -0.157 4.171 4.320 0.013 0.000 0.203 57 K C 0.382 176.992 176.600 0.016 0.000 1.051 57 K CA 1.040 57.337 56.287 0.017 0.000 0.957 57 K CB 0.792 33.302 32.500 0.016 0.000 0.738 57 K HN -0.467 7.690 8.250 0.027 0.109 0.447 58 E N 0.425 120.637 120.200 0.021 0.000 2.414 58 E HA -0.123 4.234 4.350 0.012 0.000 0.263 58 E C -1.226 175.386 176.600 0.019 0.000 1.000 58 E CA 1.300 57.711 56.400 0.018 0.000 0.914 58 E CB 0.338 30.051 29.700 0.022 0.000 0.948 58 E HN -0.085 8.168 8.360 0.027 0.122 0.444 59 K N 0.764 121.172 120.400 0.014 0.000 2.932 59 K HA 0.160 4.490 4.320 0.018 0.000 0.194 59 K C -0.296 176.311 176.600 0.012 0.000 1.132 59 K CA -0.475 55.820 56.287 0.014 0.000 1.071 59 K CB -0.316 32.190 32.500 0.011 0.000 0.727 59 K HN 0.256 8.512 8.250 0.011 0.000 0.441 60 R N 0.351 120.857 120.500 0.011 0.000 2.893 60 R HA 0.150 4.494 4.340 0.008 0.000 0.317 60 R C -0.596 175.711 176.300 0.012 0.000 1.239 60 R CA 0.022 56.127 56.100 0.009 0.000 1.128 60 R CB -0.524 29.779 30.300 0.004 0.000 1.377 60 R HN 0.234 8.511 8.270 0.012 0.000 0.583 61 S N -3.656 112.054 115.700 0.016 0.000 3.561 61 S HA -0.269 4.215 4.470 0.023 0.000 0.318 61 S C -1.478 173.137 174.600 0.026 0.000 1.181 61 S CA 1.011 59.224 58.200 0.021 0.000 0.916 61 S CB -0.581 62.629 63.200 0.017 0.000 0.966 61 S HN -0.009 8.217 8.310 0.017 0.095 0.550 62 I N -3.278 117.308 120.570 0.027 0.000 2.728 62 I HA 0.003 4.201 4.170 0.046 0.000 0.286 62 I C -2.441 173.691 176.117 0.025 0.000 1.623 62 I CA 0.332 61.650 61.300 0.031 0.000 1.048 62 I CB 1.592 39.605 38.000 0.021 0.000 1.474 62 I HN -0.781 7.408 8.210 0.024 0.035 0.439 63 K N 7.083 127.506 120.400 0.039 0.000 2.218 63 K HA 0.204 4.538 4.320 0.023 0.000 0.214 63 K C 0.038 176.626 176.600 -0.020 0.000 1.033 63 K CA 0.544 56.851 56.287 0.032 0.000 0.949 63 K CB 1.325 33.875 32.500 0.083 0.000 0.993 63 K HN 0.100 8.385 8.250 0.059 0.000 0.464 64 K N -1.418 118.960 120.400 -0.037 0.000 2.535 64 K HA 0.174 4.348 4.320 -0.243 0.000 0.251 64 K C -2.539 173.893 176.600 -0.281 0.000 0.942 64 K CA -0.603 55.543 56.287 -0.235 0.000 0.798 64 K CB 2.800 35.094 32.500 -0.343 0.000 1.267 64 K HN -0.542 7.733 8.250 0.041 0.000 0.434 65 V N 3.125 122.818 119.914 -0.368 0.000 2.656 65 V HA 0.608 5.007 4.120 0.186 -0.168 0.307 65 V C -0.851 175.114 176.094 -0.216 0.000 1.051 65 V CA -2.522 59.715 62.300 -0.104 0.000 0.893 65 V CB 2.467 34.311 31.823 0.034 0.000 0.999 65 V HN 0.125 8.083 8.190 -0.386 0.000 0.426 66 W N 5.625 127.015 121.300 0.151 0.000 2.469 66 W HA 0.215 5.029 4.660 0.034 -0.133 0.320 66 W C -0.986 175.673 176.519 0.233 0.000 1.086 66 W CA -1.878 55.556 57.345 0.148 0.000 1.211 66 W CB 3.437 33.029 29.460 0.221 0.000 1.298 66 W HN 1.343 9.949 8.180 0.911 0.120 0.525 67 T N 3.715 118.408 114.554 0.231 0.000 2.797 67 T HA 0.383 5.049 4.350 0.353 -0.105 0.279 67 T C -1.260 173.469 174.700 0.049 0.000 0.991 67 T CA -0.200 62.025 62.100 0.207 0.000 0.979 67 T CB 0.965 69.882 68.868 0.082 0.000 0.943 67 T HN 0.636 9.295 8.240 0.084 -0.369 0.444 68 F N 4.249 124.043 119.950 -0.259 0.000 2.522 68 F HA 0.261 4.857 4.527 -0.093 -0.125 0.324 68 F C -0.093 175.468 175.800 -0.399 0.000 1.077 68 F CA -2.193 55.518 58.000 -0.481 0.000 0.944 68 F CB 3.322 41.411 39.000 -1.518 0.000 1.175 68 F HN 1.201 9.540 8.300 0.265 0.121 0.468 69 G N -0.411 108.404 108.800 0.025 0.000 2.333 69 G HA2 0.065 4.110 3.960 0.142 0.000 0.288 69 G HA3 0.065 4.271 3.960 0.104 -0.184 0.288 69 G C -1.308 173.664 174.900 0.120 0.000 1.286 69 G CA 0.713 45.874 45.100 0.101 0.000 0.865 69 G HN 0.415 8.771 8.290 0.110 0.000 0.506 70 R N -1.365 119.195 120.500 0.099 0.000 2.313 70 R HA -0.137 4.123 4.340 -0.134 0.000 0.199 70 R C -0.175 176.227 176.300 0.170 0.000 0.958 70 R CA 0.050 56.164 56.100 0.024 0.000 1.047 70 R CB 0.522 30.832 30.300 0.016 0.000 0.955 70 R HN -0.182 8.106 8.270 0.119 0.054 0.481 71 N N 0.302 119.125 118.700 0.205 0.000 2.488 71 N HA 0.171 5.062 4.740 0.168 -0.049 0.274 71 N C -1.318 174.300 175.510 0.180 0.000 1.111 71 N CA -1.686 51.471 53.050 0.178 0.000 0.974 71 N CB 1.912 40.451 38.487 0.087 0.000 1.089 71 N HN -0.388 7.931 8.380 0.159 0.156 0.465 72 P HA -0.000 3.923 4.420 -0.828 0.000 0.230 72 P C -0.986 176.207 177.300 -0.179 0.000 1.158 72 P CA 1.180 64.074 63.100 -0.342 0.000 0.769 72 P CB 0.148 31.678 31.700 -0.283 0.000 0.807 73 A N -2.602 120.174 122.820 -0.074 0.000 1.903 73 A HA -0.050 4.224 4.320 -0.076 0.000 0.213 73 A C -0.129 177.424 177.584 -0.052 0.000 1.185 73 A CA 0.760 52.761 52.037 -0.059 0.000 0.628 73 A CB -0.566 18.414 19.000 -0.033 0.000 0.830 73 A HN -0.141 8.058 8.150 -0.031 -0.069 0.446 74 C N -1.645 117.643 119.300 -0.019 0.000 2.502 74 C HA -0.250 4.199 4.460 -0.019 0.000 0.404 74 C C 0.693 175.645 174.990 -0.063 0.000 1.409 74 C CA 1.698 60.705 59.018 -0.018 0.000 1.648 74 C CB 0.561 28.319 27.740 0.030 0.000 2.571 74 C HN -0.274 7.875 8.230 0.007 0.085 0.601 75 D N 3.046 123.389 120.400 -0.095 0.000 2.311 75 D HA -0.255 4.343 4.640 -0.070 0.000 0.212 75 D C -0.595 175.597 176.300 -0.181 0.000 0.972 75 D CA 3.014 56.953 54.000 -0.103 0.000 0.887 75 D CB 0.331 41.130 40.800 -0.002 0.000 0.915 75 D HN 0.027 8.295 8.370 -0.077 0.055 0.497 76 Y N -2.115 117.940 120.300 -0.408 0.000 2.361 76 Y HA 0.113 4.531 4.550 -0.221 0.000 0.337 76 Y C -1.989 173.892 175.900 -0.031 0.000 0.965 76 Y CA -0.995 56.913 58.100 -0.320 0.000 1.091 76 Y CB 3.430 41.515 38.460 -0.625 0.000 1.182 76 Y HN -0.355 7.764 8.280 -0.170 0.058 0.450 77 H N 8.524 127.505 119.070 -0.148 0.000 2.519 77 H HA 0.606 5.362 4.556 0.007 -0.196 0.316 77 H C -0.900 174.448 175.328 0.033 0.000 1.065 77 H CA -1.730 54.292 56.048 -0.043 0.000 1.264 77 H CB 2.070 31.780 29.762 -0.086 0.000 1.413 77 H HN 0.343 8.491 8.280 -0.220 0.000 0.465 78 L N 4.162 125.322 121.223 -0.105 0.000 2.770 78 L HA 0.099 4.490 4.340 0.086 0.000 0.229 78 L C -0.022 176.739 176.870 -0.183 0.000 1.173 78 L CA -0.988 53.830 54.840 -0.037 0.000 0.871 78 L CB 1.001 43.088 42.059 0.047 0.000 1.682 78 L HN -0.326 7.815 8.230 -0.149 0.000 0.523 79 G N -3.235 105.517 108.800 -0.079 0.000 3.314 79 G HA2 -0.084 3.815 3.960 -0.102 0.000 0.238 79 G HA3 -0.084 3.853 3.960 -0.038 0.000 0.238 79 G C -0.699 174.152 174.900 -0.082 0.000 1.184 79 G CA -0.376 44.676 45.100 -0.080 0.000 0.806 79 G HN 0.132 8.411 8.290 -0.018 0.000 0.536 80 N N -1.339 117.295 118.700 -0.110 0.000 2.590 80 N HA -0.325 4.377 4.740 -0.063 0.000 0.273 80 N C -2.291 173.209 175.510 -0.016 0.000 1.210 80 N CA 0.639 53.651 53.050 -0.063 0.000 0.676 80 N CB -0.185 38.271 38.487 -0.053 0.000 0.881 80 N HN -0.159 8.034 8.380 -0.150 0.097 0.550 81 I N 0.180 120.754 120.570 0.006 0.000 2.339 81 I HA 0.153 4.328 4.170 0.010 0.000 0.290 81 I C -0.220 175.921 176.117 0.040 0.000 0.994 81 I CA -1.156 60.156 61.300 0.020 0.000 1.191 81 I CB 1.267 39.280 38.000 0.022 0.000 1.343 81 I HN -0.180 8.037 8.210 0.012 0.000 0.458 82 S N 5.563 121.282 115.700 0.032 0.000 2.387 82 S HA -0.415 4.078 4.470 0.040 0.000 0.230 82 S C 1.675 176.309 174.600 0.056 0.000 1.035 82 S CA 3.329 61.552 58.200 0.038 0.000 1.014 82 S CB 0.064 63.280 63.200 0.026 0.000 0.836 82 S HN 0.573 8.896 8.310 0.020 0.000 0.466 83 R N -0.692 119.842 120.500 0.058 0.000 2.075 83 R HA -0.255 4.128 4.340 0.072 0.000 0.232 83 R C -0.529 175.863 176.300 0.154 0.000 1.126 83 R CA 1.782 57.930 56.100 0.081 0.000 0.963 83 R CB 0.278 30.610 30.300 0.053 0.000 0.858 83 R HN -0.084 8.196 8.270 0.042 0.015 0.435 84 L N -4.164 117.167 121.223 0.180 0.000 2.452 84 L HA -0.007 4.713 4.340 0.633 0.000 0.267 84 L C 0.031 177.064 176.870 0.272 0.000 1.188 84 L CA 0.178 55.237 54.840 0.365 0.000 0.821 84 L CB 0.639 42.848 42.059 0.249 0.000 1.102 84 L HN -0.414 7.884 8.230 0.115 0.000 0.470 85 S N 0.469 116.346 115.700 0.295 0.000 2.713 85 S HA 0.244 4.778 4.470 0.108 0.000 0.283 85 S C 1.230 175.911 174.600 0.134 0.000 1.161 85 S CA -1.431 56.849 58.200 0.133 0.000 0.999 85 S CB 1.995 65.217 63.200 0.037 0.000 1.039 85 S HN -0.379 8.216 8.310 0.475 0.000 0.548 86 N N 0.873 119.626 118.700 0.089 0.000 2.049 86 N HA -0.390 4.405 4.740 0.092 0.000 0.198 86 N C 0.122 175.687 175.510 0.092 0.000 1.030 86 N CA 3.600 56.702 53.050 0.085 0.000 0.870 86 N CB 0.007 38.532 38.487 0.062 0.000 1.045 86 N HN 0.612 9.035 8.380 0.071 0.000 0.434 87 K N -3.495 116.951 120.400 0.076 0.000 2.499 87 K HA 0.324 4.742 4.320 0.065 -0.059 0.215 87 K C -0.584 176.065 176.600 0.083 0.000 1.041 87 K CA -1.647 54.681 56.287 0.069 0.000 1.031 87 K CB -0.847 31.684 32.500 0.052 0.000 1.479 87 K HN -0.344 7.944 8.250 0.062 0.000 0.518 88 H N 3.819 122.926 119.070 0.061 0.000 2.321 88 H HA -0.154 4.508 4.556 0.177 0.000 0.300 88 H C -0.226 175.274 175.328 0.286 0.000 1.087 88 H CA 3.852 60.012 56.048 0.187 0.000 1.319 88 H CB 1.192 31.143 29.762 0.314 0.000 1.379 88 H HN -0.058 8.339 8.280 0.195 0.000 0.501 89 F N -9.195 110.924 119.950 0.283 0.000 2.645 89 F HA 0.441 5.138 4.527 0.105 -0.106 0.310 89 F C -3.051 172.878 175.800 0.215 0.000 1.102 89 F CA -2.197 55.901 58.000 0.164 0.000 0.952 89 F CB 2.270 41.319 39.000 0.081 0.000 1.326 89 F HN -0.294 7.795 8.300 -0.176 0.106 0.456 90 Q N -0.159 119.825 119.800 0.307 0.000 2.359 90 Q HA 0.913 5.700 4.340 0.489 -0.154 0.274 90 Q C -2.030 174.149 176.000 0.299 0.000 1.074 90 Q CA -1.711 54.288 55.803 0.327 0.000 0.810 90 Q CB 5.356 34.229 28.738 0.225 0.000 1.342 90 Q HN 1.117 9.456 8.270 0.300 0.111 0.427 91 I N 3.312 124.142 120.570 0.434 0.000 2.378 91 I HA 0.252 4.547 4.170 0.208 0.000 0.291 91 I C -1.582 174.800 176.117 0.443 0.000 0.992 91 I CA -0.970 60.541 61.300 0.350 0.000 1.154 91 I CB 2.013 40.186 38.000 0.288 0.000 1.315 91 I HN 1.109 9.593 8.210 0.670 0.128 0.448 92 L N 3.029 124.425 121.223 0.288 0.000 2.334 92 L HA 0.719 5.347 4.340 0.296 -0.110 0.273 92 L C -2.238 174.793 176.870 0.268 0.000 1.013 92 L CA -1.694 53.302 54.840 0.261 0.000 0.816 92 L CB 2.618 44.768 42.059 0.151 0.000 1.278 92 L HN 0.766 9.023 8.230 0.205 0.095 0.431 93 L N 0.726 122.116 121.223 0.278 0.000 2.376 93 L HA 0.484 4.957 4.340 0.222 0.000 0.275 93 L C -1.820 175.160 176.870 0.183 0.000 0.987 93 L CA -1.113 53.883 54.840 0.259 0.000 0.828 93 L CB 3.242 45.524 42.059 0.371 0.000 1.249 93 L HN 0.142 8.513 8.230 0.236 0.000 0.409 94 G N 2.541 111.436 108.800 0.158 0.000 2.619 94 G HA2 0.061 4.098 3.960 0.128 0.000 0.146 94 G HA3 0.061 4.079 3.960 0.096 0.000 0.146 94 G C -2.510 172.451 174.900 0.102 0.000 1.192 94 G CA 0.992 46.164 45.100 0.121 0.000 1.063 94 G HN -0.253 8.133 8.290 0.161 0.000 0.538 95 E N -2.458 117.785 120.200 0.071 0.000 8.880 95 E HA -0.401 3.975 4.350 0.043 0.000 0.183 95 E C 0.308 176.938 176.600 0.049 0.000 1.450 95 E CA 0.975 57.407 56.400 0.054 0.000 2.521 95 E CB -0.447 29.285 29.700 0.054 0.000 1.229 95 E HN 0.033 8.431 8.360 0.064 0.000 0.443 96 D N -0.851 119.569 120.400 0.034 0.000 2.182 96 D HA -0.214 4.438 4.640 0.019 0.000 0.201 96 D C -0.315 175.998 176.300 0.021 0.000 0.986 96 D CA 1.967 55.980 54.000 0.022 0.000 0.847 96 D CB 0.108 40.916 40.800 0.013 0.000 0.942 96 D HN 0.443 8.831 8.370 0.030 0.000 0.467 97 G N -5.357 103.465 108.800 0.037 0.000 4.890 97 G HA2 0.030 4.018 3.960 0.047 0.000 0.225 97 G HA3 0.030 3.996 3.960 0.009 0.000 0.225 97 G C -2.008 172.936 174.900 0.073 0.000 2.100 97 G CA -0.437 44.687 45.100 0.040 0.000 0.773 97 G HN -0.258 8.035 8.290 0.044 0.023 0.279 98 N N -1.387 117.369 118.700 0.094 0.000 2.697 98 N HA 0.461 5.262 4.740 0.100 0.000 0.272 98 N C -2.376 173.203 175.510 0.115 0.000 1.381 98 N CA -0.447 52.659 53.050 0.093 0.000 0.797 98 N CB 4.399 42.919 38.487 0.056 0.000 1.523 98 N HN -0.567 7.869 8.380 0.093 0.000 0.518 99 L N -1.139 120.139 121.223 0.091 0.000 2.322 99 L HA 0.177 4.590 4.340 0.123 0.000 0.269 99 L C -1.793 175.115 176.870 0.063 0.000 1.012 99 L CA -0.564 54.330 54.840 0.090 0.000 0.815 99 L CB 2.605 44.701 42.059 0.061 0.000 1.295 99 L HN 0.161 8.433 8.230 0.070 0.000 0.438 100 L N -1.599 119.670 121.223 0.077 0.000 2.388 100 L HA 0.901 5.491 4.340 0.034 -0.230 0.264 100 L C -1.793 175.114 176.870 0.061 0.000 0.998 100 L CA -1.631 53.243 54.840 0.057 0.000 0.817 100 L CB 4.804 46.900 42.059 0.062 0.000 1.338 100 L HN 0.716 9.011 8.230 0.108 0.000 0.414 101 L N 0.812 122.052 121.223 0.029 0.000 2.313 101 L HA 0.288 4.659 4.340 0.052 0.000 0.283 101 L C -2.337 174.554 176.870 0.035 0.000 1.013 101 L CA -0.525 54.328 54.840 0.022 0.000 0.816 101 L CB 3.423 45.460 42.059 -0.038 0.000 1.236 101 L HN 0.362 8.600 8.230 0.013 0.000 0.419 102 N N 5.283 124.028 118.700 0.076 0.000 2.443 102 N HA 0.435 5.415 4.740 0.043 -0.214 0.269 102 N C -1.584 173.988 175.510 0.103 0.000 0.985 102 N CA -1.892 51.203 53.050 0.075 0.000 0.921 102 N CB 3.287 41.828 38.487 0.090 0.000 1.195 102 N HN 1.021 9.365 8.380 0.109 0.102 0.492 103 D N 4.010 124.448 120.400 0.064 0.000 2.350 103 D HA 0.086 4.834 4.640 0.180 0.000 0.249 103 D C -0.638 175.705 176.300 0.072 0.000 1.119 103 D CA -0.272 53.782 54.000 0.089 0.000 0.886 103 D CB 0.412 41.220 40.800 0.013 0.000 1.195 103 D HN -0.108 8.277 8.370 0.024 0.000 0.437 104 I N -7.059 113.566 120.570 0.091 0.000 3.064 104 I HA 0.356 4.534 4.170 0.013 0.000 0.323 104 I C -1.524 174.565 176.117 -0.046 0.000 1.501 104 I CA -1.099 60.220 61.300 0.033 0.000 0.890 104 I CB -0.169 37.869 38.000 0.063 0.000 1.602 104 I HN -0.371 7.938 8.210 0.165 0.000 0.586 105 S N 1.165 116.767 115.700 -0.163 0.000 2.654 105 S HA 0.463 4.686 4.470 -0.373 0.023 0.283 105 S C 0.951 175.446 174.600 -0.175 0.000 1.180 105 S CA -1.478 56.479 58.200 -0.406 0.000 1.021 105 S CB 2.078 64.575 63.200 -1.172 0.000 1.018 105 S HN -0.681 7.565 8.310 -0.108 0.000 0.532 106 T N 2.630 117.111 114.554 -0.122 0.000 2.821 106 T HA -0.159 4.181 4.350 -0.018 0.000 0.267 106 T C 0.649 175.363 174.700 0.022 0.000 1.046 106 T CA 3.552 65.639 62.100 -0.022 0.000 1.139 106 T CB 0.080 68.954 68.868 0.011 0.000 0.871 106 T HN 0.394 8.540 8.240 -0.157 0.000 0.454 107 N N -1.054 117.684 118.700 0.063 0.000 2.356 107 N HA 0.001 4.821 4.740 0.133 0.000 0.178 107 N C -1.097 174.577 175.510 0.273 0.000 1.075 107 N CA -0.350 52.801 53.050 0.168 0.000 0.889 107 N CB 0.491 39.103 38.487 0.209 0.000 0.999 107 N HN 0.114 8.511 8.380 0.029 0.000 0.464 108 G N -1.516 107.410 108.800 0.211 0.000 2.406 108 G HA2 -0.205 3.752 3.960 -0.006 0.000 0.680 108 G HA3 -0.205 3.814 3.960 0.098 0.000 0.680 108 G C -2.363 172.790 174.900 0.421 0.000 1.338 108 G CA -0.554 44.649 45.100 0.172 0.000 0.941 108 G HN -0.677 7.650 8.290 0.061 0.000 0.633 109 T N 2.157 116.771 114.554 0.099 0.000 2.829 109 T HA 0.473 5.166 4.350 0.572 0.000 0.280 109 T C -1.223 173.481 174.700 0.007 0.000 0.999 109 T CA 0.150 62.397 62.100 0.245 0.000 0.983 109 T CB 2.640 71.573 68.868 0.108 0.000 0.968 109 T HN 0.274 8.414 8.240 -0.167 0.000 0.446 110 W N 3.883 125.152 121.300 -0.052 0.000 2.627 110 W HA 0.303 5.043 4.660 -0.046 -0.108 0.339 110 W C -1.755 174.697 176.519 -0.112 0.000 1.058 110 W CA -0.946 56.358 57.345 -0.069 0.000 1.223 110 W CB 4.248 33.674 29.460 -0.057 0.000 1.389 110 W HN 1.260 9.626 8.180 0.471 0.096 0.541 111 L N 1.886 123.147 121.223 0.064 0.000 2.342 111 L HA 0.540 5.041 4.340 -0.022 -0.174 0.276 111 L C -0.134 176.759 176.870 0.038 0.000 0.997 111 L CA -1.507 53.333 54.840 0.000 0.000 0.838 111 L CB 1.997 44.020 42.059 -0.059 0.000 1.224 111 L HN 0.953 9.064 8.230 0.020 0.130 0.416 112 N N 8.614 127.331 118.700 0.029 0.000 2.708 112 N HA -0.422 4.328 4.740 0.016 0.000 0.251 112 N C -0.031 175.519 175.510 0.068 0.000 1.017 112 N CA 1.405 54.472 53.050 0.029 0.000 0.742 112 N CB -1.491 36.999 38.487 0.005 0.000 0.943 112 N HN 0.604 8.988 8.380 0.006 0.000 0.539 113 G N -5.153 103.731 108.800 0.140 0.000 2.225 113 G HA2 -0.557 3.512 3.960 0.180 0.000 0.254 113 G HA3 -0.557 3.469 3.960 0.109 0.000 0.254 113 G C -1.377 173.718 174.900 0.324 0.000 0.988 113 G CA 0.055 45.272 45.100 0.194 0.000 0.625 113 G HN 0.281 8.658 8.290 0.161 0.009 0.527 114 Q N 1.942 121.865 119.800 0.205 0.000 2.347 114 Q HA 0.183 4.588 4.340 0.107 0.000 0.262 114 Q C -1.397 174.491 176.000 -0.187 0.000 0.980 114 Q CA -1.473 54.368 55.803 0.063 0.000 0.867 114 Q CB 1.798 30.533 28.738 -0.004 0.000 1.242 114 Q HN 0.144 8.280 8.270 0.143 0.219 0.453 115 K N 8.850 128.931 120.400 -0.532 0.000 2.368 115 K HA -0.005 3.436 4.320 -1.706 -0.145 0.282 115 K C -0.660 175.587 176.600 -0.588 0.000 1.035 115 K CA -0.055 55.510 56.287 -1.202 0.000 0.973 115 K CB 0.086 31.710 32.500 -1.460 0.000 0.957 115 K HN 0.464 8.572 8.250 -0.236 0.000 0.474 116 V N 1.446 121.051 119.914 -0.514 0.000 2.966 116 V HA 0.279 4.259 4.120 -0.233 0.000 0.317 116 V C -1.391 174.551 176.094 -0.254 0.000 1.070 116 V CA -2.583 59.544 62.300 -0.287 0.000 1.008 116 V CB 2.559 34.265 31.823 -0.195 0.000 1.070 116 V HN -0.045 7.774 8.190 -0.618 0.000 0.457 117 E N 1.525 121.629 120.200 -0.161 0.000 2.366 117 E HA -0.052 4.217 4.350 -0.135 0.000 0.266 117 E C -0.741 175.801 176.600 -0.097 0.000 1.015 117 E CA -0.055 56.273 56.400 -0.120 0.000 0.906 117 E CB 0.637 30.288 29.700 -0.081 0.000 0.979 117 E HN 0.098 8.377 8.360 -0.136 0.000 0.443 118 K N 5.395 125.741 120.400 -0.089 0.000 2.402 118 K HA -0.329 4.240 4.320 -0.057 -0.284 0.265 118 K C -0.126 176.456 176.600 -0.030 0.000 0.978 118 K CA 1.526 57.779 56.287 -0.056 0.000 0.913 118 K CB 0.755 33.227 32.500 -0.046 0.000 0.954 118 K HN 0.163 8.354 8.250 -0.099 0.000 0.511 119 N N -1.755 116.940 118.700 -0.008 0.000 2.666 119 N HA -0.492 4.421 4.740 0.022 -0.159 0.249 119 N C -1.109 174.401 175.510 0.001 0.000 1.063 119 N CA 1.417 54.471 53.050 0.006 0.000 0.750 119 N CB -1.327 37.163 38.487 0.005 0.000 0.992 119 N HN 0.489 8.730 8.380 -0.002 0.137 0.542 120 S N -0.921 114.773 115.700 -0.009 0.000 2.472 120 S HA 0.196 4.662 4.470 -0.008 0.000 0.303 120 S C -1.185 173.412 174.600 -0.005 0.000 1.099 120 S CA -1.286 56.906 58.200 -0.014 0.000 1.077 120 S CB 2.782 65.962 63.200 -0.033 0.000 1.031 120 S HN -0.160 8.458 8.310 -0.014 -0.317 0.487 121 N N 6.703 125.404 118.700 0.002 0.000 2.497 121 N HA 0.047 4.927 4.740 0.019 -0.128 0.271 121 N C -0.781 174.727 175.510 -0.003 0.000 1.142 121 N CA 0.781 53.837 53.050 0.010 0.000 0.965 121 N CB 0.712 39.210 38.487 0.018 0.000 1.077 121 N HN 0.354 8.734 8.380 0.001 0.000 0.462 122 Q N 1.887 121.685 119.800 -0.004 0.000 2.394 122 Q HA 0.386 4.715 4.340 -0.018 0.000 0.273 122 Q C -1.395 174.600 176.000 -0.009 0.000 1.089 122 Q CA -1.784 54.009 55.803 -0.017 0.000 0.812 122 Q CB 3.750 32.466 28.738 -0.036 0.000 1.353 122 Q HN -0.046 8.227 8.270 0.005 0.000 0.438 123 L N 2.941 124.157 121.223 -0.012 0.000 2.416 123 L HA 0.063 4.406 4.340 0.004 0.000 0.272 123 L C 0.279 177.139 176.870 -0.017 0.000 1.161 123 L CA 0.184 55.020 54.840 -0.007 0.000 0.845 123 L CB 1.117 43.171 42.059 -0.008 0.000 1.119 123 L HN 0.335 8.555 8.230 -0.017 0.000 0.464 124 L N 6.502 127.719 121.223 -0.011 0.000 2.467 124 L HA 0.054 4.372 4.340 -0.037 0.000 0.270 124 L C -0.946 175.904 176.870 -0.034 0.000 1.205 124 L CA 0.962 55.786 54.840 -0.025 0.000 0.828 124 L CB 1.003 43.052 42.059 -0.016 0.000 1.101 124 L HN 0.085 8.317 8.230 0.003 0.000 0.479 125 S N 2.789 118.459 115.700 -0.050 0.000 2.566 125 S HA 0.126 4.566 4.470 -0.049 0.000 0.298 125 S C -1.409 173.143 174.600 -0.079 0.000 1.083 125 S CA -0.798 57.368 58.200 -0.057 0.000 0.978 125 S CB 1.884 65.050 63.200 -0.056 0.000 1.073 125 S HN -0.019 8.257 8.310 -0.058 0.000 0.491 126 Q N 3.584 123.330 119.800 -0.091 0.000 2.297 126 Q HA -0.064 4.182 4.340 -0.156 0.000 0.267 126 Q C 0.766 176.662 176.000 -0.173 0.000 1.006 126 Q CA 1.070 56.789 55.803 -0.141 0.000 0.896 126 Q CB 0.401 29.061 28.738 -0.130 0.000 1.186 126 Q HN 0.352 8.577 8.270 -0.075 0.000 0.392 127 G N 4.497 113.137 108.800 -0.265 0.000 2.233 127 G HA2 -0.401 3.540 3.960 -0.303 0.000 0.270 127 G HA3 -0.401 3.398 3.960 -0.269 0.000 0.270 127 G C -0.653 174.199 174.900 -0.080 0.000 1.011 127 G CA 0.495 45.450 45.100 -0.242 0.000 0.762 127 G HN 0.507 8.607 8.290 -0.316 0.000 0.511 128 D N -0.639 119.713 120.400 -0.080 0.000 2.341 128 D HA -0.215 4.391 4.640 -0.057 0.000 0.235 128 D C -1.348 174.921 176.300 -0.051 0.000 1.265 128 D CA 1.276 55.238 54.000 -0.063 0.000 0.888 128 D CB 1.420 42.175 40.800 -0.075 0.000 1.192 128 D HN -0.769 7.494 8.370 -0.101 0.046 0.462 129 E N -1.014 119.147 120.200 -0.066 0.000 2.321 129 E HA 0.665 5.112 4.350 -0.091 -0.152 0.278 129 E C -1.446 175.082 176.600 -0.119 0.000 0.902 129 E CA -1.042 55.310 56.400 -0.081 0.000 0.758 129 E CB 3.396 33.069 29.700 -0.045 0.000 1.213 129 E HN 0.014 8.336 8.360 -0.064 0.000 0.426 130 I N 6.403 126.852 120.570 -0.202 0.000 2.378 130 I HA 0.683 4.950 4.170 -0.159 -0.192 0.291 130 I C -0.594 175.386 176.117 -0.229 0.000 0.992 130 I CA -1.452 59.692 61.300 -0.260 0.000 1.154 130 I CB 2.167 39.856 38.000 -0.519 0.000 1.315 130 I HN 1.069 9.034 8.210 -0.227 0.109 0.448 131 T N 9.762 124.269 114.554 -0.078 0.000 2.867 131 T HA 0.842 5.298 4.350 -0.128 -0.183 0.282 131 T C -0.816 173.880 174.700 -0.007 0.000 1.000 131 T CA -1.381 60.684 62.100 -0.059 0.000 1.042 131 T CB 0.976 69.830 68.868 -0.022 0.000 0.973 131 T HN 0.926 9.033 8.240 0.020 0.145 0.465 132 V N -1.724 118.110 119.914 -0.134 0.000 3.114 132 V HA 0.490 4.704 4.120 0.156 0.000 0.308 132 V C -0.543 175.441 176.094 -0.183 0.000 1.168 132 V CA -3.120 59.088 62.300 -0.153 0.000 1.015 132 V CB 3.479 34.907 31.823 -0.658 0.000 1.050 132 V HN 0.934 8.903 8.190 -0.170 0.119 0.433 133 G N 0.738 109.512 108.800 -0.043 0.000 2.248 133 G HA2 -0.452 3.569 3.960 0.103 0.000 0.263 133 G HA3 -0.452 3.571 3.960 -0.060 -0.100 0.263 133 G C -0.835 173.967 174.900 -0.162 0.000 1.082 133 G CA 0.572 45.654 45.100 -0.030 0.000 0.863 133 G HN 0.465 8.871 8.290 0.194 0.000 0.495 134 V N -0.938 118.777 119.914 -0.332 0.000 2.649 134 V HA -0.134 3.715 4.120 -0.452 0.000 0.292 134 V C 0.835 176.773 176.094 -0.260 0.000 1.055 134 V CA 1.291 63.270 62.300 -0.534 0.000 1.023 134 V CB 0.073 31.071 31.823 -1.376 0.000 0.992 134 V HN -0.216 7.801 8.190 -0.289 0.000 0.480 135 G N 5.867 114.547 108.800 -0.201 0.000 3.611 135 G HA2 -0.108 3.808 3.960 -0.073 0.000 0.217 135 G HA3 -0.108 3.817 3.960 -0.058 0.000 0.217 135 G C -1.315 173.539 174.900 -0.078 0.000 1.023 135 G CA 0.199 45.242 45.100 -0.094 0.000 0.887 135 G HN 0.384 8.530 8.290 -0.240 0.000 0.420 136 V N 3.863 123.724 119.914 -0.088 0.000 2.483 136 V HA 0.290 4.375 4.120 -0.058 0.000 0.297 136 V C 0.321 176.363 176.094 -0.086 0.000 1.027 136 V CA -3.114 59.145 62.300 -0.069 0.000 0.855 136 V CB 1.487 33.282 31.823 -0.046 0.000 0.995 136 V HN -0.481 7.645 8.190 -0.107 0.000 0.424 137 E N 7.937 128.091 120.200 -0.078 0.000 2.219 137 E HA -0.359 3.928 4.350 -0.105 0.000 0.198 137 E C 0.406 176.964 176.600 -0.070 0.000 0.998 137 E CA 3.087 59.438 56.400 -0.081 0.000 0.818 137 E CB -0.463 29.201 29.700 -0.061 0.000 0.741 137 E HN 0.705 9.025 8.360 -0.066 0.000 0.477 138 S N -2.125 113.541 115.700 -0.056 0.000 2.605 138 S HA 0.032 4.475 4.470 -0.045 0.000 0.217 138 S C -0.609 173.963 174.600 -0.047 0.000 0.958 138 S CA 0.477 58.650 58.200 -0.045 0.000 0.919 138 S CB 0.091 63.271 63.200 -0.033 0.000 0.780 138 S HN -0.201 8.043 8.310 -0.052 0.036 0.507 139 D N 1.207 121.571 120.400 -0.060 0.000 2.650 139 D HA 0.282 4.896 4.640 -0.043 0.000 0.265 139 D C -2.251 174.001 176.300 -0.080 0.000 1.339 139 D CA -0.513 53.454 54.000 -0.055 0.000 0.816 139 D CB 1.342 42.117 40.800 -0.041 0.000 1.091 139 D HN 0.193 8.313 8.370 -0.073 0.206 0.483 140 I N -1.208 119.302 120.570 -0.101 0.000 2.412 140 I HA 0.405 4.777 4.170 -0.151 -0.292 0.296 140 I C -0.967 175.086 176.117 -0.107 0.000 0.987 140 I CA -0.963 60.255 61.300 -0.138 0.000 1.180 140 I CB 2.293 40.179 38.000 -0.190 0.000 1.340 140 I HN -0.757 7.399 8.210 -0.091 0.000 0.455 141 L N 6.697 127.850 121.223 -0.116 0.000 2.341 141 L HA 0.463 4.765 4.340 -0.063 0.000 0.278 141 L C -2.021 174.787 176.870 -0.103 0.000 1.005 141 L CA -2.177 52.612 54.840 -0.086 0.000 0.818 141 L CB 3.595 45.616 42.059 -0.065 0.000 1.259 141 L HN 1.267 9.285 8.230 -0.145 0.125 0.418 142 S N 5.727 121.382 115.700 -0.074 0.000 2.454 142 S HA 0.433 4.972 4.470 -0.111 -0.136 0.306 142 S C -1.789 172.770 174.600 -0.068 0.000 1.100 142 S CA -0.820 57.330 58.200 -0.082 0.000 1.087 142 S CB 1.938 65.101 63.200 -0.061 0.000 1.019 142 S HN 0.371 8.650 8.310 -0.052 0.000 0.480 143 L N 3.585 124.739 121.223 -0.115 0.000 2.386 143 L HA 0.307 4.626 4.340 -0.035 0.000 0.271 143 L C -2.156 174.654 176.870 -0.100 0.000 0.993 143 L CA -1.324 53.455 54.840 -0.102 0.000 0.819 143 L CB 3.837 45.791 42.059 -0.176 0.000 1.294 143 L HN 0.835 8.863 8.230 -0.158 0.107 0.414 144 V N 2.788 122.681 119.914 -0.033 0.000 2.513 144 V HA 0.521 4.767 4.120 -0.018 -0.137 0.299 144 V C -1.056 175.067 176.094 0.048 0.000 1.035 144 V CA -2.051 60.258 62.300 0.015 0.000 0.889 144 V CB 2.012 33.886 31.823 0.084 0.000 0.988 144 V HN 0.971 9.046 8.190 -0.008 0.111 0.440 145 I N 5.794 126.390 120.570 0.043 0.000 2.354 145 I HA 0.457 4.809 4.170 0.052 -0.151 0.292 145 I C -1.650 174.562 176.117 0.159 0.000 0.989 145 I CA -1.589 59.742 61.300 0.050 0.000 1.188 145 I CB 1.531 39.495 38.000 -0.060 0.000 1.342 145 I HN 1.043 9.130 8.210 0.009 0.129 0.457 146 F N 7.660 127.576 119.950 -0.056 0.000 2.469 146 F HA 0.337 4.844 4.527 -0.034 0.000 0.332 146 F C -1.453 174.318 175.800 -0.048 0.000 1.103 146 F CA -1.170 56.806 58.000 -0.040 0.000 0.979 146 F CB 3.554 42.540 39.000 -0.024 0.000 1.137 146 F HN 1.257 9.579 8.300 0.245 0.125 0.463 147 I N 3.619 124.155 120.570 -0.056 0.000 2.377 147 I HA 0.083 4.246 4.170 -0.012 0.000 0.293 147 I C -1.154 174.976 176.117 0.022 0.000 0.987 147 I CA -1.511 59.773 61.300 -0.026 0.000 1.185 147 I CB 1.232 39.197 38.000 -0.058 0.000 1.341 147 I HN 0.214 8.263 8.210 -0.268 0.000 0.455 148 N N 7.042 125.774 118.700 0.054 0.000 2.415 148 N HA -0.027 4.769 4.740 0.094 0.000 0.246 148 N C 0.240 175.819 175.510 0.114 0.000 1.078 148 N CA -0.337 52.768 53.050 0.091 0.000 0.942 148 N CB 0.809 39.352 38.487 0.092 0.000 1.140 148 N HN -0.323 8.075 8.380 0.029 0.000 0.501 149 D N 7.477 127.924 120.400 0.079 0.000 2.221 149 D HA -0.305 4.371 4.640 0.060 0.000 0.204 149 D C 1.600 177.951 176.300 0.084 0.000 0.982 149 D CA 2.947 56.986 54.000 0.066 0.000 0.857 149 D CB 0.254 41.076 40.800 0.037 0.000 0.934 149 D HN 0.461 8.871 8.370 0.065 0.000 0.475 150 K N 0.076 120.538 120.400 0.103 0.000 2.026 150 K HA -0.262 4.281 4.320 0.065 -0.184 0.208 150 K C 1.819 178.497 176.600 0.131 0.000 1.048 150 K CA 3.032 59.380 56.287 0.101 0.000 0.929 150 K CB -0.135 32.429 32.500 0.107 0.000 0.713 150 K HN -0.131 8.395 8.250 0.103 -0.213 0.439 151 F N -0.255 119.712 119.950 0.027 0.000 2.126 151 F HA -0.392 4.156 4.527 0.035 0.000 0.299 151 F C 1.651 177.466 175.800 0.025 0.000 1.096 151 F CA 3.461 61.480 58.000 0.032 0.000 1.255 151 F CB -0.031 38.992 39.000 0.038 0.000 0.997 151 F HN -0.686 7.946 8.300 0.309 -0.146 0.479 152 K N -1.289 119.173 120.400 0.103 0.000 2.103 152 K HA -0.488 3.820 4.320 -0.020 0.000 0.207 152 K C 2.416 178.982 176.600 -0.057 0.000 1.048 152 K CA 3.745 60.038 56.287 0.008 0.000 0.930 152 K CB -0.295 32.236 32.500 0.052 0.000 0.716 152 K HN -0.660 7.710 8.250 0.200 0.000 0.444 153 Q N -0.843 118.937 119.800 -0.033 0.000 2.096 153 Q HA -0.341 3.981 4.340 -0.030 0.000 0.204 153 Q C 2.399 178.352 176.000 -0.078 0.000 0.982 153 Q CA 3.021 58.800 55.803 -0.039 0.000 0.850 153 Q CB -0.159 28.571 28.738 -0.013 0.000 0.901 153 Q HN -0.390 7.773 8.270 0.005 0.110 0.422 154 C N -0.357 118.865 119.300 -0.130 0.000 2.432 154 C HA -0.284 4.115 4.460 -0.103 0.000 0.277 154 C C 1.572 176.451 174.990 -0.185 0.000 1.249 154 C CA 3.355 62.275 59.018 -0.162 0.000 1.725 154 C CB -1.113 26.492 27.740 -0.225 0.000 2.028 154 C HN -0.538 7.611 8.230 -0.135 0.000 0.477 155 L N -1.517 119.550 121.223 -0.260 0.000 2.093 155 L HA -0.252 3.976 4.340 -0.186 0.000 0.208 155 L C 2.025 178.833 176.870 -0.104 0.000 1.085 155 L CA 2.713 57.434 54.840 -0.198 0.000 0.755 155 L CB -0.885 41.042 42.059 -0.221 0.000 0.904 155 L HN -0.532 7.492 8.230 -0.344 0.000 0.435 156 E N -2.864 117.285 120.200 -0.085 0.000 2.077 156 E HA -0.244 4.082 4.350 -0.040 0.000 0.193 156 E C 1.745 178.319 176.600 -0.043 0.000 0.989 156 E CA 1.999 58.369 56.400 -0.049 0.000 0.800 156 E CB 0.092 29.770 29.700 -0.037 0.000 0.746 156 E HN -0.064 8.119 8.360 -0.100 0.117 0.452 157 Q N -3.486 116.284 119.800 -0.050 0.000 2.212 157 Q HA -0.149 4.173 4.340 -0.030 0.000 0.199 157 Q C 0.367 176.343 176.000 -0.041 0.000 0.950 157 Q CA 1.916 57.696 55.803 -0.039 0.000 0.863 157 Q CB 1.282 29.998 28.738 -0.037 0.000 0.944 157 Q HN -0.435 7.798 8.270 -0.063 0.000 0.465 158 N N -2.237 116.430 118.700 -0.056 0.000 2.209 158 N HA -0.534 4.218 4.740 -0.067 -0.052 0.153 158 N C 0.153 175.642 175.510 -0.036 0.000 0.326 158 N CA 2.330 55.349 53.050 -0.052 0.000 1.500 158 N CB -1.987 36.475 38.487 -0.042 0.000 1.300 158 N HN 0.314 8.467 8.380 -0.074 0.183 0.409 159 K N 3.306 123.691 120.400 -0.026 0.000 2.276 159 K HA 0.063 4.373 4.320 -0.018 0.000 0.285 159 K C -0.904 175.686 176.600 -0.017 0.000 1.062 159 K CA -0.769 55.507 56.287 -0.019 0.000 0.918 159 K CB 0.617 33.109 32.500 -0.014 0.000 1.055 159 K HN -0.117 8.118 8.250 -0.025 0.000 0.477 160 V N 4.545 124.450 119.914 -0.015 0.000 2.432 160 V HA 0.005 4.116 4.120 -0.015 0.000 0.275 160 V C -0.865 175.223 176.094 -0.010 0.000 1.043 160 V CA -0.757 61.535 62.300 -0.013 0.000 0.925 160 V CB 1.196 33.011 31.823 -0.013 0.000 0.985 160 V HN 0.240 8.421 8.190 -0.015 0.000 0.466 161 D N 9.147 129.542 120.400 -0.009 0.000 2.393 161 D HA 0.088 4.724 4.640 -0.007 0.000 0.232 161 D C -0.525 175.772 176.300 -0.006 0.000 1.192 161 D CA 0.591 54.586 54.000 -0.007 0.000 0.882 161 D CB -0.256 40.539 40.800 -0.007 0.000 1.038 161 D HN 0.347 8.711 8.370 -0.010 0.000 0.499 162 R N 4.755 125.252 120.500 -0.006 0.000 4.061 162 R HA 0.036 4.373 4.340 -0.005 0.000 0.064 162 R C -0.701 175.597 176.300 -0.004 0.000 0.748 162 R CA 0.291 56.389 56.100 -0.005 0.000 2.017 162 R CB 1.162 31.459 30.300 -0.005 0.000 1.493 162 R HN 0.140 8.407 8.270 -0.005 0.000 0.437 163 I N 0.930 121.498 120.570 -0.003 0.000 2.371 163 I HA 0.165 4.334 4.170 -0.002 0.000 0.290 163 I C 0.525 176.641 176.117 -0.002 0.000 1.028 163 I CA -0.367 60.932 61.300 -0.002 0.000 1.345 163 I CB 0.406 38.406 38.000 -0.001 0.000 1.407 163 I HN 0.012 8.220 8.210 -0.004 0.000 0.501 164 R N 0.000 120.499 120.500 -0.001 0.000 2.786 164 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 164 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 164 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 164 R HN 0.000 8.269 8.270 -0.001 0.000 0.535