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 1wgp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVRR VPLFENMDER LLDAICERLK PCLFTEKSYL VREGDPVNEM DATA SEQUENCE LFIIRGRLES VTTDGGRSGF YNRSLLKEGD FCGDELLTWA LDPKSGSNLP DATA SEQUENCE SSTRTVKALT EVEAFALIAD ELKFVASQFR RSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.944 3.960 -0.027 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 S N -0.306 115.409 115.700 0.027 0.000 4.074 2 S HA 0.295 4.778 4.470 0.021 0.000 0.220 2 S C -0.591 174.036 174.600 0.046 0.000 1.164 2 S CA 0.043 58.260 58.200 0.030 0.000 1.020 2 S CB 0.931 64.146 63.200 0.025 0.000 1.299 2 S HN -0.117 8.219 8.310 0.044 0.000 0.509 3 S N 1.506 117.250 115.700 0.074 0.000 3.530 3 S HA -0.042 4.503 4.470 0.124 0.000 0.618 3 S C -0.542 174.085 174.600 0.043 0.000 0.591 3 S CA 0.121 58.371 58.200 0.082 0.000 1.420 3 S CB 0.160 63.403 63.200 0.072 0.000 0.954 3 S HN -0.172 8.190 8.310 0.087 0.000 0.956 4 G N 4.267 113.092 108.800 0.042 0.000 2.691 4 G HA2 -0.004 3.964 3.960 0.014 0.000 0.169 4 G HA3 -0.004 3.970 3.960 0.024 0.000 0.169 4 G C -0.802 174.106 174.900 0.013 0.000 1.638 4 G CA 0.246 45.359 45.100 0.022 0.000 0.822 4 G HN -0.114 8.212 8.290 0.060 0.000 0.768 5 S N 2.035 117.747 115.700 0.020 0.000 2.438 5 S HA 0.248 4.716 4.470 -0.004 0.000 0.293 5 S C -0.553 174.059 174.600 0.020 0.000 1.141 5 S CA -0.215 57.992 58.200 0.011 0.000 1.080 5 S CB 0.664 63.873 63.200 0.015 0.000 0.978 5 S HN -0.094 8.233 8.310 0.029 0.000 0.479 6 S N 6.426 122.121 115.700 -0.009 0.000 2.584 6 S HA 0.122 4.609 4.470 0.028 0.000 0.273 6 S C 0.589 175.189 174.600 -0.000 0.000 1.311 6 S CA -0.049 58.141 58.200 -0.016 0.000 1.034 6 S CB 1.566 64.706 63.200 -0.100 0.000 0.939 6 S HN 0.278 8.569 8.310 -0.031 0.000 0.513 7 G N 0.292 109.115 108.800 0.039 0.000 2.572 7 G HA2 -0.009 3.999 3.960 0.080 0.000 0.144 7 G HA3 -0.009 4.027 3.960 0.128 0.000 0.144 7 G C -0.307 174.622 174.900 0.048 0.000 1.747 7 G CA -0.447 44.699 45.100 0.076 0.000 1.007 7 G HN 0.071 8.400 8.290 0.065 0.000 0.452 8 V N -4.317 115.673 119.914 0.127 0.000 4.842 8 V HA -0.500 3.831 4.120 0.353 0.000 0.241 8 V C -0.540 175.610 176.094 0.094 0.000 0.638 8 V CA 0.523 62.925 62.300 0.169 0.000 0.729 8 V CB -0.379 31.377 31.823 -0.112 0.000 0.619 8 V HN 0.177 8.493 8.190 0.209 0.000 0.925 9 R N 0.558 121.117 120.500 0.099 0.000 2.075 9 R HA -0.180 4.180 4.340 0.033 0.000 0.230 9 R C 1.134 177.483 176.300 0.082 0.000 1.140 9 R CA 2.106 58.246 56.100 0.067 0.000 0.928 9 R CB 0.152 30.491 30.300 0.064 0.000 0.834 9 R HN -0.031 8.310 8.270 0.120 0.001 0.429 10 R N -2.554 118.012 120.500 0.109 0.000 2.734 10 R HA 0.148 4.545 4.340 0.094 0.000 0.395 10 R C -1.532 174.850 176.300 0.136 0.000 1.096 10 R CA -0.305 55.857 56.100 0.104 0.000 1.071 10 R CB 0.689 31.036 30.300 0.077 0.000 1.348 10 R HN -0.149 8.195 8.270 0.122 0.000 0.600 11 V N 2.014 122.045 119.914 0.196 0.000 2.614 11 V HA 0.092 4.333 4.120 0.202 0.000 0.291 11 V C -1.022 175.133 176.094 0.101 0.000 1.049 11 V CA -1.925 60.494 62.300 0.198 0.000 1.038 11 V CB 1.505 33.500 31.823 0.287 0.000 0.980 11 V HN -0.435 7.895 8.190 0.233 0.000 0.481 12 P HA -0.056 4.373 4.420 0.016 0.000 0.221 12 P C 0.619 177.838 177.300 -0.136 0.000 1.155 12 P CA 1.497 64.589 63.100 -0.014 0.000 0.812 12 P CB 0.457 32.168 31.700 0.018 0.000 0.801 13 L N -2.848 118.163 121.223 -0.353 0.000 1.976 13 L HA -0.340 3.744 4.340 -0.426 0.000 0.223 13 L C 1.414 178.007 176.870 -0.461 0.000 1.081 13 L CA 3.119 57.597 54.840 -0.604 0.000 0.784 13 L CB -0.735 40.639 42.059 -1.140 0.000 0.896 13 L HN -0.369 7.640 8.230 -0.369 0.000 0.438 14 F N -5.346 114.560 119.950 -0.075 0.000 2.705 14 F HA -0.042 4.442 4.527 -0.071 0.000 0.355 14 F C -0.251 175.522 175.800 -0.046 0.000 1.172 14 F CA -0.597 57.363 58.000 -0.067 0.000 1.332 14 F CB -2.664 36.287 39.000 -0.081 0.000 1.621 14 F HN -0.291 7.572 8.300 -0.728 0.000 0.605 15 E N 0.469 120.698 120.200 0.048 0.000 2.099 15 E HA -0.039 4.346 4.350 0.059 0.000 0.191 15 E C 0.800 177.422 176.600 0.037 0.000 0.962 15 E CA 1.770 58.194 56.400 0.039 0.000 0.826 15 E CB 0.908 30.614 29.700 0.010 0.000 0.788 15 E HN -0.026 8.250 8.360 -0.019 0.072 0.461 16 N N -3.424 115.292 118.700 0.026 0.000 2.333 16 N HA -0.096 4.664 4.740 0.033 0.000 0.178 16 N C 0.266 175.795 175.510 0.032 0.000 1.018 16 N CA 0.464 53.532 53.050 0.030 0.000 0.882 16 N CB 0.326 38.826 38.487 0.022 0.000 0.984 16 N HN -0.121 8.266 8.380 0.012 0.000 0.434 17 M N 1.219 120.835 119.600 0.026 0.000 2.247 17 M HA -0.260 4.174 4.480 -0.078 0.000 0.318 17 M C -1.070 175.200 176.300 -0.051 0.000 1.054 17 M CA 1.209 56.493 55.300 -0.026 0.000 1.117 17 M CB 0.785 33.410 32.600 0.043 0.000 1.515 17 M HN -0.256 8.061 8.290 0.044 0.000 0.442 18 D N 1.335 121.631 120.400 -0.174 0.000 2.272 18 D HA 0.194 4.825 4.640 -0.015 0.000 0.247 18 D C 0.911 177.119 176.300 -0.152 0.000 0.990 18 D CA -1.239 52.702 54.000 -0.098 0.000 0.931 18 D CB 2.234 43.062 40.800 0.046 0.000 1.195 18 D HN -0.031 8.112 8.370 -0.379 0.000 0.477 19 E N 2.178 122.339 120.200 -0.066 0.000 2.065 19 E HA -0.514 3.768 4.350 -0.113 0.000 0.201 19 E C 1.820 178.360 176.600 -0.099 0.000 1.016 19 E CA 4.641 60.993 56.400 -0.080 0.000 0.818 19 E CB -0.082 29.597 29.700 -0.034 0.000 0.749 19 E HN 0.361 8.712 8.360 -0.014 0.000 0.453 20 R N -2.823 117.658 120.500 -0.031 0.000 2.133 20 R HA -0.272 4.074 4.340 0.010 0.000 0.247 20 R C 2.718 178.938 176.300 -0.133 0.000 1.151 20 R CA 2.381 58.487 56.100 0.009 0.000 0.971 20 R CB -0.808 29.637 30.300 0.241 0.000 0.866 20 R HN 0.294 8.589 8.270 0.042 0.000 0.447 21 L N -0.926 120.062 121.223 -0.392 0.000 2.217 21 L HA -0.080 4.018 4.340 -0.403 0.000 0.211 21 L C 1.265 177.976 176.870 -0.265 0.000 1.107 21 L CA 2.015 56.570 54.840 -0.476 0.000 0.783 21 L CB -0.373 41.208 42.059 -0.796 0.000 0.919 21 L HN -0.116 7.710 8.230 -0.451 0.133 0.442 22 L N 0.358 121.431 121.223 -0.251 0.000 1.973 22 L HA -0.334 3.807 4.340 -0.333 0.000 0.208 22 L C 2.316 179.046 176.870 -0.233 0.000 1.073 22 L CA 3.355 58.026 54.840 -0.281 0.000 0.746 22 L CB -1.766 40.113 42.059 -0.300 0.000 0.891 22 L HN 0.117 8.047 8.230 -0.239 0.157 0.433 23 D N -0.877 119.419 120.400 -0.173 0.000 2.133 23 D HA -0.412 4.133 4.640 -0.158 0.000 0.192 23 D C 2.037 178.270 176.300 -0.112 0.000 1.001 23 D CA 3.721 57.640 54.000 -0.134 0.000 0.844 23 D CB -0.208 40.541 40.800 -0.084 0.000 0.944 23 D HN 0.044 8.322 8.370 -0.154 0.000 0.447 24 A N -1.014 121.757 122.820 -0.081 0.000 1.873 24 A HA -0.289 4.022 4.320 -0.015 0.000 0.218 24 A C 2.286 179.840 177.584 -0.049 0.000 1.193 24 A CA 3.168 55.185 52.037 -0.035 0.000 0.629 24 A CB -0.534 18.470 19.000 0.007 0.000 0.826 24 A HN -0.477 7.622 8.150 -0.085 0.000 0.447 25 I N -2.872 117.647 120.570 -0.085 0.000 2.286 25 I HA -0.551 3.615 4.170 -0.006 0.000 0.248 25 I C 1.958 177.995 176.117 -0.133 0.000 1.115 25 I CA 3.748 65.001 61.300 -0.077 0.000 1.392 25 I CB -0.113 37.829 38.000 -0.097 0.000 1.065 25 I HN -0.281 7.687 8.210 -0.118 0.171 0.418 26 C N -0.182 118.997 119.300 -0.201 0.000 2.432 26 C HA -0.428 3.842 4.460 -0.315 0.000 0.277 26 C C 2.519 177.391 174.990 -0.196 0.000 1.249 26 C CA 3.851 62.717 59.018 -0.253 0.000 1.725 26 C CB -1.393 26.186 27.740 -0.268 0.000 2.028 26 C HN 0.785 8.669 8.230 -0.204 0.223 0.477 27 E N -1.892 118.229 120.200 -0.132 0.000 2.273 27 E HA -0.301 3.985 4.350 -0.108 0.000 0.198 27 E C 1.147 177.705 176.600 -0.069 0.000 1.002 27 E CA 2.535 58.879 56.400 -0.093 0.000 0.828 27 E CB -0.550 29.116 29.700 -0.057 0.000 0.747 27 E HN 0.524 8.624 8.360 -0.119 0.189 0.491 28 R N -3.491 116.975 120.500 -0.057 0.000 2.119 28 R HA -0.151 4.181 4.340 -0.013 0.000 0.222 28 R C 0.933 177.235 176.300 0.002 0.000 1.088 28 R CA 0.571 56.663 56.100 -0.013 0.000 0.984 28 R CB 0.624 30.939 30.300 0.026 0.000 0.884 28 R HN -0.855 7.193 8.270 -0.069 0.180 0.447 29 L N 0.573 121.764 121.223 -0.053 0.000 2.678 29 L HA -0.302 4.309 4.340 0.100 -0.211 0.285 29 L C 0.180 177.085 176.870 0.058 0.000 1.233 29 L CA 1.052 55.866 54.840 -0.042 0.000 0.920 29 L CB -0.523 41.282 42.059 -0.422 0.000 1.176 29 L HN -0.397 7.638 8.230 -0.115 0.126 0.495 30 K N 4.070 124.593 120.400 0.207 0.000 2.208 30 K HA 0.418 4.819 4.320 0.135 0.000 0.247 30 K C -2.210 174.557 176.600 0.278 0.000 0.953 30 K CA -3.240 53.159 56.287 0.186 0.000 0.837 30 K CB 1.773 34.341 32.500 0.113 0.000 1.131 30 K HN -0.366 8.041 8.250 0.261 0.000 0.431 31 P HA 0.061 4.524 4.420 0.071 0.000 0.274 31 P C -1.399 175.876 177.300 -0.040 0.000 1.291 31 P CA -0.029 63.115 63.100 0.073 0.000 0.815 31 P CB -1.373 30.361 31.700 0.056 0.000 0.897 32 C N 2.422 121.624 119.300 -0.164 0.000 3.285 32 C HA 0.343 4.702 4.460 -0.169 0.000 0.325 32 C C -2.392 172.320 174.990 -0.463 0.000 1.304 32 C CA -1.900 56.977 59.018 -0.236 0.000 1.319 32 C CB 2.842 30.484 27.740 -0.163 0.000 1.640 32 C HN 0.105 8.177 8.230 -0.264 0.000 0.477 33 L N -0.127 120.815 121.223 -0.469 0.000 2.424 33 L HA 0.254 4.082 4.340 -0.852 0.000 0.258 33 L C -1.588 174.985 176.870 -0.495 0.000 0.995 33 L CA -0.210 54.284 54.840 -0.576 0.000 0.821 33 L CB 3.940 45.816 42.059 -0.306 0.000 1.383 33 L HN -0.081 7.960 8.230 -0.316 0.000 0.410 34 F N 1.626 121.548 119.950 -0.046 0.000 2.421 34 F HA 0.286 4.795 4.527 -0.031 0.000 0.337 34 F C -0.289 175.485 175.800 -0.043 0.000 1.105 34 F CA -1.491 56.487 58.000 -0.037 0.000 1.049 34 F CB 1.387 40.368 39.000 -0.032 0.000 1.139 34 F HN 0.115 8.184 8.300 -0.385 0.000 0.479 35 T N 0.205 114.839 114.554 0.132 0.000 2.804 35 T HA 0.305 4.679 4.350 0.040 0.000 0.272 35 T C -1.283 173.426 174.700 0.015 0.000 0.986 35 T CA -2.252 59.877 62.100 0.048 0.000 0.999 35 T CB 1.992 70.871 68.868 0.019 0.000 1.307 35 T HN 0.444 8.773 8.240 0.148 0.000 0.586 36 E N -0.584 119.608 120.200 -0.014 0.000 2.414 36 E HA -0.225 4.287 4.350 -0.054 -0.195 0.263 36 E C 1.003 177.556 176.600 -0.078 0.000 1.000 36 E CA 1.231 57.603 56.400 -0.047 0.000 0.914 36 E CB -0.095 29.581 29.700 -0.040 0.000 0.948 36 E HN 0.015 8.369 8.360 -0.010 0.000 0.444 37 K N 0.314 120.628 120.400 -0.144 0.000 3.218 37 K HA -0.411 3.707 4.320 -0.338 0.000 0.276 37 K C -1.778 174.668 176.600 -0.256 0.000 1.173 37 K CA 0.928 57.077 56.287 -0.229 0.000 0.812 37 K CB -1.432 30.986 32.500 -0.137 0.000 1.275 37 K HN 0.203 8.361 8.250 -0.153 0.000 0.504 38 S N -1.060 114.504 115.700 -0.226 0.000 2.438 38 S HA 0.191 4.619 4.470 -0.071 0.000 0.316 38 S C -1.269 173.200 174.600 -0.218 0.000 1.084 38 S CA -1.009 57.112 58.200 -0.131 0.000 1.107 38 S CB 0.776 63.989 63.200 0.022 0.000 0.981 38 S HN -0.619 7.563 8.310 -0.201 0.007 0.466 39 Y N 6.225 126.490 120.300 -0.059 0.000 2.350 39 Y HA -0.080 4.539 4.550 -0.104 -0.132 0.340 39 Y C -0.171 175.641 175.900 -0.148 0.000 1.006 39 Y CA 0.959 59.004 58.100 -0.092 0.000 1.166 39 Y CB 0.160 38.588 38.460 -0.052 0.000 1.168 39 Y HN 0.341 8.673 8.280 0.087 0.000 0.502 40 L N 3.985 125.171 121.223 -0.061 0.000 2.121 40 L HA 0.015 4.206 4.340 -0.247 0.000 0.200 40 L C -0.406 176.412 176.870 -0.087 0.000 1.077 40 L CA 0.856 55.572 54.840 -0.206 0.000 0.766 40 L CB 0.797 42.616 42.059 -0.401 0.000 0.931 40 L HN 0.192 8.396 8.230 -0.044 0.000 0.452 41 V N -8.706 111.178 119.914 -0.050 0.000 2.962 41 V HA 0.285 4.368 4.120 -0.063 0.000 0.313 41 V C -1.907 174.160 176.094 -0.045 0.000 1.099 41 V CA -2.891 59.378 62.300 -0.052 0.000 0.971 41 V CB 2.954 34.742 31.823 -0.059 0.000 1.028 41 V HN -0.807 7.366 8.190 -0.028 0.000 0.430 42 R N 1.540 121.991 120.500 -0.082 0.000 2.513 42 R HA 0.244 4.517 4.340 -0.112 0.000 0.301 42 R C -1.244 175.004 176.300 -0.087 0.000 0.968 42 R CA -1.463 54.567 56.100 -0.117 0.000 0.872 42 R CB 2.671 32.858 30.300 -0.189 0.000 1.177 42 R HN 0.465 8.685 8.270 -0.083 0.000 0.444 43 E N 4.971 125.129 120.200 -0.070 0.000 2.324 43 E HA -0.363 3.957 4.350 -0.051 0.000 0.271 43 E C 0.487 177.051 176.600 -0.060 0.000 1.028 43 E CA 1.226 57.592 56.400 -0.055 0.000 0.890 43 E CB 0.355 30.028 29.700 -0.044 0.000 1.004 43 E HN -0.096 8.225 8.360 -0.065 0.000 0.431 44 G N 8.222 116.990 108.800 -0.054 0.000 2.317 44 G HA2 -0.354 3.582 3.960 -0.041 0.000 0.227 44 G HA3 -0.354 3.577 3.960 -0.048 0.000 0.227 44 G C -0.580 174.286 174.900 -0.056 0.000 1.042 44 G CA -0.098 44.973 45.100 -0.049 0.000 0.623 44 G HN 0.038 8.299 8.290 -0.050 0.000 0.509 45 D N 3.108 123.465 120.400 -0.070 0.000 2.312 45 D HA 0.439 5.039 4.640 -0.067 0.000 0.248 45 D C -2.011 174.240 176.300 -0.083 0.000 1.086 45 D CA -2.575 51.379 54.000 -0.076 0.000 0.948 45 D CB -0.458 40.286 40.800 -0.093 0.000 1.162 45 D HN -0.606 7.631 8.370 -0.078 0.087 0.446 46 P HA 0.579 5.171 4.420 -0.122 -0.246 0.274 46 P C -0.686 176.535 177.300 -0.132 0.000 1.256 46 P CA -0.895 62.136 63.100 -0.116 0.000 0.795 46 P CB 1.151 32.784 31.700 -0.112 0.000 1.038 47 V N 0.377 120.180 119.914 -0.185 0.000 2.409 47 V HA 0.055 4.095 4.120 -0.133 0.000 0.291 47 V C -1.329 174.632 176.094 -0.221 0.000 1.020 47 V CA -1.427 60.764 62.300 -0.183 0.000 0.848 47 V CB 1.021 32.734 31.823 -0.185 0.000 0.990 47 V HN -0.215 7.831 8.190 -0.240 0.000 0.430 48 N N 5.033 123.646 118.700 -0.144 0.000 2.305 48 N HA -0.076 4.566 4.740 -0.165 0.000 0.179 48 N C -1.391 174.063 175.510 -0.093 0.000 1.019 48 N CA 1.487 54.464 53.050 -0.121 0.000 0.869 48 N CB 1.536 39.987 38.487 -0.060 0.000 1.000 48 N HN 0.557 8.875 8.380 -0.104 0.000 0.431 49 E N -5.154 115.010 120.200 -0.060 0.000 2.383 49 E HA 0.351 4.746 4.350 -0.017 -0.056 0.275 49 E C -2.293 174.283 176.600 -0.040 0.000 0.918 49 E CA -1.929 54.461 56.400 -0.018 0.000 0.764 49 E CB 2.643 32.366 29.700 0.039 0.000 1.252 49 E HN -0.635 7.690 8.360 -0.059 0.000 0.449 50 M N 1.201 120.770 119.600 -0.052 0.000 2.409 50 M HA 0.184 4.572 4.480 -0.154 0.000 0.329 50 M C -2.200 173.993 176.300 -0.177 0.000 1.180 50 M CA -0.497 54.696 55.300 -0.179 0.000 1.053 50 M CB 2.786 35.189 32.600 -0.328 0.000 1.586 50 M HN 0.983 9.158 8.290 -0.003 0.113 0.461 51 L N 2.216 123.317 121.223 -0.204 0.000 2.319 51 L HA 0.444 5.063 4.340 0.171 -0.176 0.281 51 L C -1.166 175.664 176.870 -0.067 0.000 1.005 51 L CA -1.786 53.062 54.840 0.012 0.000 0.828 51 L CB 0.244 42.374 42.059 0.119 0.000 1.227 51 L HN 0.391 8.484 8.230 -0.227 0.000 0.415 52 F N 3.221 123.349 119.950 0.297 0.000 2.335 52 F HA 0.124 4.829 4.527 0.296 0.000 0.365 52 F C -0.748 175.226 175.800 0.290 0.000 1.122 52 F CA -1.356 56.823 58.000 0.298 0.000 1.151 52 F CB 0.272 39.453 39.000 0.300 0.000 1.282 52 F HN -0.336 8.252 8.300 0.480 0.000 0.513 53 I N 4.909 125.706 120.570 0.378 0.000 2.752 53 I HA -0.214 4.127 4.170 0.285 0.000 0.286 53 I C -0.267 176.017 176.117 0.278 0.000 1.180 53 I CA -0.162 61.307 61.300 0.281 0.000 1.404 53 I CB -1.635 36.473 38.000 0.180 0.000 1.389 53 I HN 0.457 8.865 8.210 0.330 0.000 0.549 54 I N 6.820 127.532 120.570 0.237 0.000 2.729 54 I HA -0.055 4.249 4.170 0.223 0.000 0.256 54 I C 0.086 176.283 176.117 0.134 0.000 1.115 54 I CA 0.336 61.757 61.300 0.202 0.000 1.446 54 I CB 0.650 38.779 38.000 0.215 0.000 1.176 54 I HN -0.351 7.989 8.210 0.216 0.000 0.446 55 R N -1.616 118.946 120.500 0.104 0.000 2.879 55 R HA 0.263 4.934 4.340 0.075 -0.286 0.291 55 R C -1.619 174.716 176.300 0.059 0.000 1.246 55 R CA -0.477 55.667 56.100 0.072 0.000 1.083 55 R CB 2.750 33.083 30.300 0.055 0.000 1.274 55 R HN -0.329 8.004 8.270 0.105 0.000 0.393 56 G N 2.803 111.637 108.800 0.058 0.000 2.356 56 G HA2 0.098 4.080 3.960 0.036 0.000 0.281 56 G HA3 0.098 4.096 3.960 0.063 0.000 0.281 56 G C -3.131 171.792 174.900 0.038 0.000 1.246 56 G CA 0.664 45.793 45.100 0.049 0.000 0.889 56 G HN -0.215 8.110 8.290 0.057 0.000 0.486 57 R N -1.634 118.885 120.500 0.032 0.000 2.836 57 R HA 0.441 4.788 4.340 0.013 0.000 0.269 57 R C -1.889 174.414 176.300 0.005 0.000 1.010 57 R CA -0.770 55.339 56.100 0.015 0.000 0.930 57 R CB 3.711 34.015 30.300 0.007 0.000 1.218 57 R HN 0.122 8.415 8.270 0.038 0.000 0.473 58 L N -2.596 118.621 121.223 -0.010 0.000 2.892 58 L HA 0.347 4.669 4.340 -0.030 0.000 0.269 58 L C -2.137 174.718 176.870 -0.024 0.000 1.058 58 L CA -0.125 54.699 54.840 -0.026 0.000 0.923 58 L CB 4.685 46.719 42.059 -0.042 0.000 1.518 58 L HN 0.425 8.649 8.230 -0.010 0.000 0.402 59 E N -0.885 119.299 120.200 -0.026 0.000 2.234 59 E HA 0.480 4.918 4.350 -0.011 -0.095 0.266 59 E C -1.681 174.919 176.600 -0.000 0.000 0.877 59 E CA -1.694 54.699 56.400 -0.012 0.000 0.758 59 E CB 3.098 32.793 29.700 -0.009 0.000 1.170 59 E HN -0.021 8.318 8.360 -0.036 0.000 0.415 60 S N 4.413 120.116 115.700 0.004 0.000 2.480 60 S HA 0.422 5.020 4.470 0.015 -0.120 0.286 60 S C -1.169 173.455 174.600 0.040 0.000 1.180 60 S CA -1.030 57.178 58.200 0.013 0.000 1.075 60 S CB 1.368 64.564 63.200 -0.007 0.000 0.996 60 S HN 0.854 9.042 8.310 -0.001 0.122 0.487 61 V N 7.032 126.985 119.914 0.065 0.000 2.841 61 V HA 0.468 4.832 4.120 0.101 -0.184 0.310 61 V C -1.726 174.418 176.094 0.085 0.000 1.090 61 V CA -1.539 60.827 62.300 0.110 0.000 0.930 61 V CB 4.893 36.822 31.823 0.177 0.000 1.014 61 V HN 1.018 9.133 8.190 0.061 0.112 0.425 62 T N 3.043 117.632 114.554 0.058 0.000 2.930 62 T HA 0.526 4.860 4.350 -0.028 0.000 0.290 62 T C -0.492 174.084 174.700 -0.207 0.000 1.052 62 T CA -2.168 59.907 62.100 -0.041 0.000 1.017 62 T CB 1.806 70.642 68.868 -0.054 0.000 1.137 62 T HN 0.121 8.411 8.240 0.083 0.000 0.511 63 T N 2.414 116.813 114.554 -0.260 0.000 3.174 63 T HA 0.158 3.934 4.350 -0.957 0.000 0.252 63 T C 0.265 174.795 174.700 -0.283 0.000 0.984 63 T CA 0.522 62.343 62.100 -0.466 0.000 1.113 63 T CB 1.024 69.718 68.868 -0.291 0.000 1.088 63 T HN 0.620 8.765 8.240 -0.158 0.000 0.442 64 D N 1.762 122.063 120.400 -0.166 0.000 2.389 64 D HA -0.052 4.523 4.640 -0.108 0.000 0.247 64 D C 1.018 177.242 176.300 -0.126 0.000 1.128 64 D CA 1.031 54.961 54.000 -0.118 0.000 0.884 64 D CB 1.306 42.059 40.800 -0.079 0.000 1.194 64 D HN -0.578 7.710 8.370 -0.136 0.000 0.441 65 G N 4.568 113.294 108.800 -0.124 0.000 2.523 65 G HA2 -0.320 3.569 3.960 -0.117 0.000 0.271 65 G HA3 -0.320 3.578 3.960 -0.103 0.000 0.271 65 G C -0.730 174.063 174.900 -0.180 0.000 1.146 65 G CA -0.185 44.838 45.100 -0.128 0.000 0.961 65 G HN 0.281 8.503 8.290 -0.112 0.000 0.549 66 G N -0.434 108.278 108.800 -0.147 0.000 2.631 66 G HA2 -0.191 3.701 3.960 -0.113 0.000 0.504 66 G HA3 -0.191 3.645 3.960 -0.207 0.000 0.504 66 G C -2.131 172.682 174.900 -0.145 0.000 1.306 66 G CA -0.825 44.182 45.100 -0.155 0.000 0.897 66 G HN -0.099 8.123 8.290 -0.112 0.000 0.520 67 R N 0.140 120.561 120.500 -0.132 0.000 2.633 67 R HA 0.016 4.278 4.340 -0.129 0.000 0.255 67 R C -1.789 174.462 176.300 -0.082 0.000 1.106 67 R CA -0.465 55.572 56.100 -0.106 0.000 0.959 67 R CB 1.132 31.390 30.300 -0.069 0.000 1.259 67 R HN 0.145 8.343 8.270 -0.120 0.000 0.453 68 S N 1.906 117.560 115.700 -0.076 0.000 3.367 68 S HA -0.229 4.219 4.470 -0.036 0.000 0.479 68 S C -0.222 174.365 174.600 -0.021 0.000 0.735 68 S CA 0.487 58.664 58.200 -0.039 0.000 1.365 68 S CB -0.022 63.167 63.200 -0.019 0.000 1.037 68 S HN 0.399 8.657 8.310 -0.086 0.000 0.752 69 G N 3.299 112.092 108.800 -0.011 0.000 2.503 69 G HA2 -0.267 3.779 3.960 0.143 0.000 0.235 69 G HA3 -0.267 3.753 3.960 0.101 0.000 0.235 69 G C -2.015 172.917 174.900 0.052 0.000 1.179 69 G CA -0.356 44.793 45.100 0.082 0.000 0.944 69 G HN 0.043 8.316 8.290 -0.028 0.000 0.580 70 F N 0.217 120.217 119.950 0.083 0.000 2.654 70 F HA 0.235 4.798 4.527 0.061 0.000 0.308 70 F C -1.329 174.613 175.800 0.237 0.000 1.108 70 F CA -0.334 57.748 58.000 0.137 0.000 0.957 70 F CB 2.836 41.964 39.000 0.214 0.000 1.309 70 F HN -0.168 8.300 8.300 0.280 0.000 0.446 71 Y N -0.278 120.151 120.300 0.216 0.000 2.725 71 Y HA -0.384 4.447 4.550 0.100 -0.221 0.098 71 Y C -0.945 174.993 175.900 0.064 0.000 1.819 71 Y CA -0.006 58.170 58.100 0.125 0.000 1.226 71 Y CB -1.034 37.508 38.460 0.135 0.000 1.865 71 Y HN 0.421 8.788 8.280 0.145 0.000 0.293 72 N N 3.295 122.057 118.700 0.103 0.000 2.402 72 N HA -0.095 4.687 4.740 0.071 0.000 0.252 72 N C -0.231 175.325 175.510 0.076 0.000 1.118 72 N CA 0.093 53.182 53.050 0.064 0.000 0.945 72 N CB 0.135 38.627 38.487 0.008 0.000 1.147 72 N HN 0.162 8.556 8.380 0.024 0.000 0.495 73 R N 5.500 126.049 120.500 0.080 0.000 2.490 73 R HA 0.319 4.840 4.340 0.077 -0.135 0.278 73 R C -0.462 175.859 176.300 0.033 0.000 1.069 73 R CA 0.458 56.597 56.100 0.064 0.000 1.080 73 R CB 1.493 31.828 30.300 0.058 0.000 1.030 73 R HN 0.126 8.445 8.270 0.082 0.000 0.491 74 S N 1.422 117.136 115.700 0.023 0.000 2.643 74 S HA 0.249 4.723 4.470 0.007 0.000 0.270 74 S C -2.482 172.118 174.600 -0.000 0.000 1.166 74 S CA -0.960 57.245 58.200 0.007 0.000 0.815 74 S CB 3.198 66.398 63.200 -0.000 0.000 1.139 74 S HN 0.659 8.986 8.310 0.028 0.000 0.472 75 L N 0.469 121.687 121.223 -0.009 0.000 2.341 75 L HA 0.338 4.670 4.340 -0.014 0.000 0.267 75 L C -1.082 175.772 176.870 -0.026 0.000 1.009 75 L CA -1.139 53.692 54.840 -0.014 0.000 0.819 75 L CB 3.020 45.072 42.059 -0.011 0.000 1.323 75 L HN 0.190 8.414 8.230 -0.010 0.000 0.425 76 L N 1.984 123.188 121.223 -0.032 0.000 2.331 76 L HA 0.395 4.700 4.340 -0.059 0.000 0.275 76 L C -0.673 176.173 176.870 -0.039 0.000 1.022 76 L CA -1.110 53.700 54.840 -0.050 0.000 0.812 76 L CB 1.040 43.059 42.059 -0.067 0.000 1.257 76 L HN 0.052 8.266 8.230 -0.027 0.000 0.435 77 K N 0.595 120.966 120.400 -0.050 0.000 2.440 77 K HA 0.007 4.316 4.320 -0.018 0.000 0.252 77 K C -0.584 176.004 176.600 -0.020 0.000 1.044 77 K CA -0.652 55.617 56.287 -0.030 0.000 0.962 77 K CB 0.707 33.188 32.500 -0.030 0.000 1.269 77 K HN 0.052 8.259 8.250 -0.071 0.000 0.505 78 E N -0.700 119.501 120.200 0.002 0.000 2.338 78 E HA -0.123 4.246 4.350 0.032 0.000 0.272 78 E C 0.716 177.338 176.600 0.038 0.000 1.029 78 E CA 0.963 57.379 56.400 0.027 0.000 0.872 78 E CB -0.108 29.614 29.700 0.036 0.000 1.015 78 E HN -0.001 8.361 8.360 0.003 0.000 0.417 79 G N 4.735 113.579 108.800 0.075 0.000 2.157 79 G HA2 -0.442 3.633 3.960 0.191 0.000 0.248 79 G HA3 -0.442 3.598 3.960 0.133 0.000 0.248 79 G C -1.138 173.809 174.900 0.079 0.000 0.979 79 G CA -0.100 45.078 45.100 0.130 0.000 0.650 79 G HN 0.410 8.752 8.290 0.086 0.000 0.529 80 D N 0.160 120.536 120.400 -0.040 0.000 2.390 80 D HA -0.091 4.236 4.640 -0.521 0.000 0.249 80 D C -0.729 175.497 176.300 -0.124 0.000 1.144 80 D CA -0.098 53.751 54.000 -0.251 0.000 0.880 80 D CB 0.502 41.188 40.800 -0.190 0.000 1.182 80 D HN -0.775 7.541 8.370 -0.012 0.046 0.451 81 F N -1.757 118.223 119.950 0.050 0.000 2.480 81 F HA 0.560 5.108 4.527 0.035 0.000 0.329 81 F C -0.179 175.602 175.800 -0.032 0.000 1.091 81 F CA -2.345 55.671 58.000 0.025 0.000 0.972 81 F CB 1.900 40.932 39.000 0.054 0.000 1.150 81 F HN -0.351 6.997 8.300 -1.587 0.000 0.467 82 C N 0.167 119.546 119.300 0.132 0.000 2.505 82 C HA 0.221 4.721 4.460 0.066 0.000 0.358 82 C C 0.475 175.478 174.990 0.021 0.000 1.226 82 C CA -1.130 57.917 59.018 0.048 0.000 1.900 82 C CB 3.777 31.498 27.740 -0.030 0.000 2.306 82 C HN 0.088 8.364 8.230 0.078 0.000 0.512 83 G N 0.924 109.723 108.800 -0.001 0.000 2.402 83 G HA2 -0.462 3.483 3.960 -0.025 0.000 0.300 83 G HA3 -0.462 3.459 3.960 -0.065 0.000 0.300 83 G C 0.604 175.487 174.900 -0.029 0.000 0.987 83 G CA 1.362 46.443 45.100 -0.032 0.000 0.881 83 G HN 0.726 9.016 8.290 0.000 0.000 0.512 84 D N -2.451 117.965 120.400 0.028 0.000 2.265 84 D HA -0.374 4.209 4.640 -0.096 0.000 0.208 84 D C 1.473 177.758 176.300 -0.024 0.000 0.977 84 D CA 1.898 55.881 54.000 -0.029 0.000 0.871 84 D CB -0.596 40.198 40.800 -0.009 0.000 0.925 84 D HN 0.312 8.725 8.370 0.105 0.020 0.485 85 E N -0.681 119.526 120.200 0.011 0.000 2.171 85 E HA -0.359 4.015 4.350 0.039 0.000 0.197 85 E C 2.006 178.659 176.600 0.088 0.000 0.997 85 E CA 2.664 59.087 56.400 0.039 0.000 0.810 85 E CB -0.503 29.215 29.700 0.031 0.000 0.738 85 E HN -0.024 8.313 8.360 0.017 0.033 0.467 86 L N 0.280 121.532 121.223 0.048 0.000 2.012 86 L HA -0.306 4.116 4.340 0.136 0.000 0.210 86 L C 1.312 178.326 176.870 0.239 0.000 1.073 86 L CA 3.303 58.208 54.840 0.109 0.000 0.748 86 L CB -0.358 41.689 42.059 -0.019 0.000 0.891 86 L HN 0.310 8.398 8.230 -0.006 0.138 0.431 87 L N -2.381 118.915 121.223 0.122 0.000 1.997 87 L HA -0.510 3.941 4.340 0.186 0.000 0.216 87 L C 2.170 179.109 176.870 0.116 0.000 1.074 87 L CA 3.621 58.533 54.840 0.119 0.000 0.763 87 L CB -0.706 41.358 42.059 0.008 0.000 0.890 87 L HN -0.320 7.850 8.230 0.043 0.086 0.434 88 T N -0.284 114.322 114.554 0.086 0.000 2.777 88 T HA -0.412 3.956 4.350 0.030 0.000 0.266 88 T C 1.142 175.911 174.700 0.113 0.000 1.040 88 T CA 5.123 67.264 62.100 0.069 0.000 1.141 88 T CB 0.067 68.962 68.868 0.045 0.000 0.868 88 T HN -0.747 7.529 8.240 0.061 0.000 0.444 89 W N 2.340 123.639 121.300 -0.002 0.000 2.301 89 W HA -0.518 4.145 4.660 0.005 0.000 0.325 89 W C 2.078 178.608 176.519 0.018 0.000 1.250 89 W CA 4.082 61.432 57.345 0.008 0.000 1.261 89 W CB -0.486 28.979 29.460 0.008 0.000 1.157 89 W HN 0.353 8.543 8.180 0.330 0.188 0.473 90 A N -1.241 121.639 122.820 0.100 0.000 1.908 90 A HA -0.284 3.577 4.320 -0.765 0.000 0.218 90 A C 1.894 179.368 177.584 -0.183 0.000 1.181 90 A CA 2.709 54.629 52.037 -0.196 0.000 0.627 90 A CB -0.693 18.412 19.000 0.175 0.000 0.818 90 A HN 0.235 8.704 8.150 0.531 0.000 0.445 91 L N -6.099 115.089 121.223 -0.058 0.000 2.456 91 L HA -0.143 4.170 4.340 -0.044 0.000 0.224 91 L C 0.102 176.916 176.870 -0.093 0.000 1.148 91 L CA 0.981 55.791 54.840 -0.051 0.000 0.825 91 L CB -0.560 41.494 42.059 -0.009 0.000 0.937 91 L HN -0.610 7.541 8.230 0.020 0.091 0.450 92 D N -1.306 119.000 120.400 -0.156 0.000 2.464 92 D HA 0.435 5.007 4.640 -0.113 0.000 0.243 92 D C -1.342 174.783 176.300 -0.291 0.000 1.104 92 D CA -2.763 51.139 54.000 -0.163 0.000 0.883 92 D CB 1.322 42.063 40.800 -0.097 0.000 1.050 92 D HN -0.305 7.801 8.370 -0.195 0.147 0.524 93 P HA -0.070 4.130 4.420 -0.368 0.000 0.220 93 P C 0.293 177.487 177.300 -0.177 0.000 1.152 93 P CA 0.845 63.794 63.100 -0.251 0.000 0.812 93 P CB 0.715 32.313 31.700 -0.170 0.000 0.792 94 K N -2.091 118.237 120.400 -0.119 0.000 2.113 94 K HA -0.253 4.032 4.320 -0.060 0.000 0.208 94 K C 0.570 177.135 176.600 -0.058 0.000 1.047 94 K CA 1.463 57.707 56.287 -0.071 0.000 0.928 94 K CB -0.968 31.503 32.500 -0.048 0.000 0.716 94 K HN 0.223 8.408 8.250 -0.110 0.000 0.446 95 S N 0.156 115.808 115.700 -0.081 0.000 2.686 95 S HA -0.059 4.421 4.470 0.015 0.000 0.324 95 S C -0.049 174.550 174.600 -0.001 0.000 1.172 95 S CA 0.657 58.844 58.200 -0.020 0.000 1.127 95 S CB -0.438 62.770 63.200 0.015 0.000 1.338 95 S HN -0.671 7.560 8.310 -0.121 0.007 0.547 96 G N 1.999 110.826 108.800 0.045 0.000 4.644 96 G HA2 0.224 4.269 3.960 0.143 0.000 0.307 96 G HA3 0.224 4.214 3.960 0.051 0.000 0.307 96 G C -0.719 174.256 174.900 0.125 0.000 1.331 96 G CA -0.679 44.476 45.100 0.093 0.000 1.059 96 G HN -0.516 7.795 8.290 0.034 0.000 0.590 97 S N 2.208 118.004 115.700 0.160 0.000 2.514 97 S HA 0.063 4.587 4.470 0.091 0.000 0.179 97 S C -0.248 174.428 174.600 0.126 0.000 1.409 97 S CA -0.758 57.512 58.200 0.117 0.000 1.138 97 S CB -0.955 62.296 63.200 0.086 0.000 1.217 97 S HN -0.093 8.288 8.310 0.206 0.053 0.493 98 N N 0.131 118.914 118.700 0.138 0.000 5.823 98 N HA -0.292 4.502 4.740 0.091 0.000 0.383 98 N C -0.890 174.646 175.510 0.043 0.000 1.085 98 N CA 0.579 53.679 53.050 0.083 0.000 2.375 98 N CB 0.419 38.921 38.487 0.026 0.000 0.626 98 N HN -0.164 8.307 8.380 0.151 0.000 0.661 99 L N -0.069 121.078 121.223 -0.125 0.000 2.503 99 L HA -0.054 3.796 4.340 -0.816 0.000 0.287 99 L C -0.968 175.709 176.870 -0.322 0.000 1.252 99 L CA -0.224 54.361 54.840 -0.425 0.000 0.835 99 L CB -0.636 41.189 42.059 -0.390 0.000 1.099 99 L HN 0.194 8.365 8.230 -0.099 0.000 0.516 100 P HA 0.155 4.525 4.420 -0.083 0.000 0.286 100 P C -1.878 175.337 177.300 -0.142 0.000 1.293 100 P CA -0.819 62.163 63.100 -0.197 0.000 0.770 100 P CB 1.002 32.612 31.700 -0.149 0.000 1.206 101 S N -2.816 112.840 115.700 -0.074 0.000 2.600 101 S HA 0.532 5.120 4.470 -0.084 -0.169 0.300 101 S C 0.121 174.690 174.600 -0.051 0.000 1.087 101 S CA -1.948 56.213 58.200 -0.064 0.000 0.965 101 S CB 1.832 65.007 63.200 -0.042 0.000 1.089 101 S HN 0.048 8.335 8.310 -0.039 0.000 0.496 102 S N 0.641 116.310 115.700 -0.052 0.000 2.652 102 S HA 0.246 4.696 4.470 -0.035 0.000 0.270 102 S C 1.294 175.879 174.600 -0.025 0.000 1.243 102 S CA -1.850 56.327 58.200 -0.039 0.000 0.999 102 S CB 1.054 64.225 63.200 -0.047 0.000 0.973 102 S HN 0.245 8.519 8.310 -0.060 0.000 0.544 103 T N -0.689 113.857 114.554 -0.013 0.000 3.035 103 T HA -0.045 4.299 4.350 -0.010 0.000 0.259 103 T C -0.065 174.625 174.700 -0.016 0.000 1.078 103 T CA 0.895 62.991 62.100 -0.008 0.000 1.132 103 T CB 0.543 69.416 68.868 0.008 0.000 0.900 103 T HN 0.299 8.535 8.240 -0.007 0.000 0.480 104 R N -0.879 119.611 120.500 -0.017 0.000 2.747 104 R HA 0.171 4.499 4.340 -0.020 0.000 0.272 104 R C -1.736 174.559 176.300 -0.009 0.000 1.032 104 R CA -2.043 54.049 56.100 -0.015 0.000 0.896 104 R CB 1.235 31.529 30.300 -0.011 0.000 1.253 104 R HN -0.847 7.413 8.270 -0.017 0.000 0.461 105 T N 3.190 117.751 114.554 0.012 0.000 2.753 105 T HA 0.290 4.829 4.350 0.016 -0.180 0.297 105 T C -0.987 173.757 174.700 0.072 0.000 0.981 105 T CA 0.826 62.949 62.100 0.039 0.000 0.956 105 T CB 0.559 69.459 68.868 0.053 0.000 0.936 105 T HN 0.253 8.505 8.240 0.019 0.000 0.463 106 V N 7.954 127.906 119.914 0.064 0.000 2.667 106 V HA 0.917 5.294 4.120 0.034 -0.236 0.308 106 V C -1.376 174.753 176.094 0.059 0.000 1.048 106 V CA -1.812 60.508 62.300 0.034 0.000 0.928 106 V CB 2.914 34.721 31.823 -0.027 0.000 1.004 106 V HN -0.143 8.077 8.190 0.050 0.000 0.444 107 K N 2.577 122.965 120.400 -0.021 0.000 2.439 107 K HA 0.656 5.025 4.320 -0.157 -0.143 0.260 107 K C -2.330 174.187 176.600 -0.138 0.000 1.032 107 K CA -2.573 53.636 56.287 -0.132 0.000 0.882 107 K CB 5.201 37.568 32.500 -0.222 0.000 1.420 107 K HN -0.114 8.120 8.250 -0.027 0.000 0.455 108 A N 0.758 123.478 122.820 -0.167 0.000 2.267 108 A HA 0.529 4.807 4.320 -0.070 0.000 0.315 108 A C -1.230 176.306 177.584 -0.081 0.000 1.297 108 A CA -1.341 50.640 52.037 -0.094 0.000 0.865 108 A CB 0.994 19.965 19.000 -0.047 0.000 1.165 108 A HN 0.027 8.037 8.150 -0.233 0.000 0.513 109 L N 2.115 123.306 121.223 -0.055 0.000 2.408 109 L HA 0.171 4.474 4.340 -0.062 0.000 0.215 109 L C 0.404 177.258 176.870 -0.027 0.000 1.081 109 L CA 1.311 56.123 54.840 -0.047 0.000 0.840 109 L CB 0.316 42.352 42.059 -0.039 0.000 1.002 109 L HN 0.576 8.780 8.230 -0.043 0.000 0.468 110 T N -2.709 111.837 114.554 -0.013 0.000 2.865 110 T HA 0.028 4.373 4.350 -0.007 0.000 0.294 110 T C -1.533 173.175 174.700 0.015 0.000 1.119 110 T CA -2.111 59.988 62.100 -0.002 0.000 1.007 110 T CB 1.646 70.513 68.868 -0.001 0.000 1.225 110 T HN -0.838 7.396 8.240 -0.010 0.000 0.515 111 E N 3.019 123.226 120.200 0.011 0.000 2.614 111 E HA -0.239 4.125 4.350 0.023 0.000 0.245 111 E C -0.779 175.841 176.600 0.033 0.000 1.039 111 E CA 1.117 57.527 56.400 0.017 0.000 0.948 111 E CB 0.104 29.804 29.700 -0.002 0.000 0.937 111 E HN 0.086 8.448 8.360 0.003 0.000 0.498 112 V N 6.455 126.414 119.914 0.074 0.000 2.732 112 V HA 0.106 4.274 4.120 0.080 0.000 0.310 112 V C -0.753 175.369 176.094 0.046 0.000 1.053 112 V CA -1.962 60.408 62.300 0.116 0.000 0.957 112 V CB 1.869 33.846 31.823 0.257 0.000 1.018 112 V HN -0.379 7.868 8.190 0.096 0.000 0.452 113 E N 3.829 124.046 120.200 0.028 0.000 2.235 113 E HA 0.316 4.555 4.350 -0.185 0.000 0.252 113 E C -2.067 174.492 176.600 -0.069 0.000 0.886 113 E CA -0.918 55.430 56.400 -0.087 0.000 0.767 113 E CB 1.797 31.450 29.700 -0.078 0.000 1.205 113 E HN -0.135 8.267 8.360 0.069 0.000 0.421 114 A N 2.396 125.093 122.820 -0.205 0.000 2.564 114 A HA 0.256 4.570 4.320 -0.010 0.000 0.291 114 A C -2.602 174.784 177.584 -0.330 0.000 1.102 114 A CA -0.475 51.522 52.037 -0.067 0.000 0.660 114 A CB 2.681 21.867 19.000 0.311 0.000 1.283 114 A HN 0.050 7.959 8.150 -0.402 0.000 0.430 115 F N -3.081 116.947 119.950 0.131 0.000 2.572 115 F HA 0.466 4.987 4.527 -0.011 0.000 0.342 115 F C -0.908 175.017 175.800 0.208 0.000 1.064 115 F CA -1.475 56.588 58.000 0.105 0.000 1.008 115 F CB 4.257 43.335 39.000 0.130 0.000 1.303 115 F HN -0.597 8.014 8.300 0.518 0.000 0.492 116 A N -1.828 121.219 122.820 0.378 0.000 2.330 116 A HA 0.847 5.491 4.320 0.312 -0.137 0.329 116 A C -2.320 175.445 177.584 0.302 0.000 1.135 116 A CA -2.001 50.214 52.037 0.297 0.000 0.817 116 A CB 3.361 22.481 19.000 0.200 0.000 1.269 116 A HN 0.091 8.468 8.150 0.378 0.000 0.469 117 L N -0.367 121.001 121.223 0.242 0.000 2.516 117 L HA 0.544 5.023 4.340 0.233 0.000 0.267 117 L C -2.199 174.764 176.870 0.155 0.000 0.957 117 L CA -1.078 53.914 54.840 0.253 0.000 0.860 117 L CB 4.254 46.602 42.059 0.482 0.000 1.265 117 L HN 0.305 8.640 8.230 0.174 0.000 0.403 118 I N 4.535 125.187 120.570 0.137 0.000 2.472 118 I HA 0.197 4.409 4.170 0.070 0.000 0.290 118 I C -0.337 175.867 176.117 0.145 0.000 1.016 118 I CA -1.485 59.877 61.300 0.103 0.000 1.348 118 I CB 2.985 41.034 38.000 0.080 0.000 1.417 118 I HN 0.293 8.585 8.210 0.138 0.000 0.521 119 A N 8.384 131.279 122.820 0.125 0.000 1.877 119 A HA -0.355 4.163 4.320 0.329 0.000 0.216 119 A C 1.417 179.235 177.584 0.390 0.000 1.186 119 A CA 3.623 55.826 52.037 0.276 0.000 0.620 119 A CB -0.635 18.361 19.000 -0.008 0.000 0.822 119 A HN 0.294 8.469 8.150 0.041 0.000 0.443 120 D N -1.893 118.677 120.400 0.283 0.000 2.205 120 D HA -0.407 4.431 4.640 0.331 0.000 0.190 120 D C 2.063 178.505 176.300 0.236 0.000 1.002 120 D CA 3.937 58.091 54.000 0.257 0.000 0.848 120 D CB -0.704 40.186 40.800 0.150 0.000 0.975 120 D HN 0.419 8.903 8.370 0.191 0.000 0.449 121 E N -1.461 118.828 120.200 0.147 0.000 2.147 121 E HA -0.296 4.059 4.350 0.008 0.000 0.199 121 E C 2.558 179.294 176.600 0.228 0.000 1.005 121 E CA 2.854 59.318 56.400 0.107 0.000 0.810 121 E CB -0.500 29.225 29.700 0.041 0.000 0.736 121 E HN 0.308 8.735 8.360 0.112 0.000 0.460 122 L N 0.577 121.943 121.223 0.237 0.000 1.948 122 L HA -0.458 4.006 4.340 0.207 0.000 0.212 122 L C 1.690 178.695 176.870 0.226 0.000 1.074 122 L CA 3.410 58.395 54.840 0.241 0.000 0.753 122 L CB -0.129 42.096 42.059 0.277 0.000 0.888 122 L HN -0.181 8.084 8.230 0.236 0.106 0.432 123 K N -1.178 119.359 120.400 0.229 0.000 2.077 123 K HA -0.467 3.845 4.320 -0.013 0.000 0.213 123 K C 1.979 178.646 176.600 0.112 0.000 1.051 123 K CA 3.603 59.935 56.287 0.075 0.000 0.929 123 K CB -0.392 32.076 32.500 -0.054 0.000 0.715 123 K HN 0.332 8.672 8.250 0.334 0.110 0.451 124 F N 0.224 120.204 119.950 0.050 0.000 2.027 124 F HA -0.439 4.107 4.527 0.031 0.000 0.297 124 F C 1.620 177.451 175.800 0.052 0.000 1.129 124 F CA 3.657 61.685 58.000 0.046 0.000 1.195 124 F CB 0.076 39.111 39.000 0.059 0.000 0.960 124 F HN 0.425 8.846 8.300 0.371 0.102 0.485 125 V N -0.873 119.268 119.914 0.379 0.000 2.594 125 V HA -0.462 3.745 4.120 0.145 0.000 0.253 125 V C 1.741 177.885 176.094 0.084 0.000 1.069 125 V CA 3.123 65.555 62.300 0.219 0.000 1.082 125 V CB -0.659 31.317 31.823 0.254 0.000 0.680 125 V HN -0.119 8.395 8.190 0.540 0.000 0.469 126 A N 0.301 123.162 122.820 0.070 0.000 1.832 126 A HA -0.286 4.051 4.320 0.029 0.000 0.214 126 A C 1.933 179.532 177.584 0.025 0.000 1.200 126 A CA 3.355 55.413 52.037 0.036 0.000 0.610 126 A CB -0.783 18.228 19.000 0.018 0.000 0.842 126 A HN 0.801 8.774 8.150 0.110 0.243 0.444 127 S N -1.773 113.903 115.700 -0.040 0.000 2.353 127 S HA -0.414 4.025 4.470 -0.052 0.000 0.222 127 S C 1.971 176.524 174.600 -0.077 0.000 1.035 127 S CA 3.253 61.410 58.200 -0.072 0.000 1.025 127 S CB -0.140 62.992 63.200 -0.113 0.000 0.902 127 S HN 0.315 8.472 8.310 -0.049 0.123 0.440 128 Q N -1.202 118.500 119.800 -0.164 0.000 2.142 128 Q HA -0.311 3.896 4.340 -0.223 0.000 0.213 128 Q C 1.644 177.626 176.000 -0.030 0.000 1.004 128 Q CA 2.642 58.338 55.803 -0.178 0.000 0.883 128 Q CB 0.217 28.776 28.738 -0.299 0.000 0.939 128 Q HN -0.018 7.995 8.270 -0.255 0.104 0.413 129 F N -2.301 117.586 119.950 -0.105 0.000 2.074 129 F HA -0.144 4.347 4.527 -0.059 0.000 0.293 129 F C -0.228 175.537 175.800 -0.059 0.000 1.116 129 F CA 1.446 59.408 58.000 -0.063 0.000 1.212 129 F CB 0.998 39.976 39.000 -0.037 0.000 0.998 129 F HN -0.818 7.621 8.300 0.225 -0.004 0.471 130 R N -1.123 119.466 120.500 0.148 0.000 2.557 130 R HA -0.372 4.003 4.340 0.058 0.000 0.289 130 R C -1.424 174.904 176.300 0.047 0.000 1.001 130 R CA 0.938 57.071 56.100 0.054 0.000 0.869 130 R CB -1.180 29.110 30.300 -0.016 0.000 2.320 130 R HN -0.054 8.217 8.270 0.176 0.105 0.517 131 R N 2.447 123.013 120.500 0.110 0.000 2.472 131 R HA 0.247 4.603 4.340 0.026 0.000 0.294 131 R C -0.765 175.573 176.300 0.062 0.000 1.243 131 R CA -0.201 55.951 56.100 0.087 0.000 1.023 131 R CB -0.873 29.537 30.300 0.184 0.000 1.157 131 R HN 0.111 8.467 8.270 0.142 0.000 0.530 132 S N 3.292 119.008 115.700 0.026 0.000 3.770 132 S HA 0.072 4.556 4.470 0.025 0.000 0.238 132 S C -0.107 174.497 174.600 0.006 0.000 1.143 132 S CA -0.016 58.194 58.200 0.017 0.000 0.869 132 S CB 0.925 64.129 63.200 0.008 0.000 1.057 132 S HN 0.501 8.818 8.310 0.012 0.000 0.507 133 G N 2.328 111.126 108.800 -0.002 0.000 2.741 133 G HA2 -0.172 3.781 3.960 -0.012 0.000 0.222 133 G HA3 -0.172 3.785 3.960 -0.006 0.000 0.222 133 G C -2.361 172.535 174.900 -0.007 0.000 1.364 133 G CA -0.538 44.557 45.100 -0.007 0.000 0.866 133 G HN -0.416 7.871 8.290 -0.005 0.000 0.555 134 P HA -0.053 4.362 4.420 -0.008 0.000 0.225 134 P C -1.327 175.971 177.300 -0.004 0.000 1.768 134 P CA -0.752 62.344 63.100 -0.007 0.000 0.943 134 P CB -1.288 30.407 31.700 -0.008 0.000 1.936 135 S N 0.562 116.261 115.700 -0.003 0.000 3.371 135 S HA -0.391 4.080 4.470 0.001 0.000 0.353 135 S C -1.046 173.555 174.600 0.000 0.000 0.849 135 S CA 0.980 59.179 58.200 -0.000 0.000 1.356 135 S CB -0.128 63.071 63.200 -0.001 0.000 1.217 135 S HN 0.390 8.619 8.310 -0.003 0.079 0.559 136 S N 5.515 121.216 115.700 0.002 0.000 2.451 136 S HA 0.149 4.619 4.470 0.001 0.000 0.301 136 S C -0.179 174.423 174.600 0.004 0.000 1.116 136 S CA -0.072 58.129 58.200 0.002 0.000 1.093 136 S CB 1.162 64.363 63.200 0.002 0.000 1.017 136 S HN 0.046 8.358 8.310 0.003 0.000 0.482 137 G N 0.000 108.802 108.800 0.004 0.000 5.446 137 G HA2 0.000 nan 3.960 nan 0.000 0.244 137 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 137 G CA 0.000 45.103 45.100 0.005 0.000 0.502 137 G HN 0.000 8.292 8.290 0.003 0.000 0.925