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 1be1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKKTIVLGV IGSDCHAVGN KILDHSFTNA GFNVVNIGVL SSQEDFINAA DATA SEQUENCE IETKADLICV SSLYGQGEID CKGLREKCDE AGLKGIKLFV GGNIVVGKQN DATA SEQUENCE WPDVEQRFKA MGFDRVYPPG TSPETTIADM KEVLGVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.486 4.480 0.011 0.000 0.227 1 M C 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 E N 0.996 121.215 120.200 0.031 0.000 2.280 2 E HA 0.055 4.443 4.350 0.064 0.000 0.279 2 E C -1.287 175.349 176.600 0.059 0.000 1.325 2 E CA -1.041 55.389 56.400 0.051 0.000 1.486 2 E CB -1.355 28.370 29.700 0.041 0.000 1.466 2 E HN 0.167 8.541 8.360 0.024 0.000 0.473 3 K N 1.919 122.347 120.400 0.046 0.000 2.237 3 K HA -0.017 4.312 4.320 0.015 0.000 0.270 3 K C -0.581 176.041 176.600 0.037 0.000 1.015 3 K CA 0.316 56.612 56.287 0.015 0.000 0.949 3 K CB 0.665 33.150 32.500 -0.024 0.000 0.976 3 K HN -0.512 7.688 8.250 0.039 0.074 0.472 4 K N -0.719 119.680 120.400 -0.001 0.000 3.202 4 K HA 0.219 4.574 4.320 0.058 0.000 0.206 4 K C -1.376 175.121 176.600 -0.172 0.000 1.142 4 K CA -0.959 55.335 56.287 0.011 0.000 0.979 4 K CB -0.799 31.789 32.500 0.146 0.000 0.863 4 K HN 0.038 8.279 8.250 -0.015 0.000 0.479 5 T N -1.404 112.974 114.554 -0.293 0.000 3.089 5 T HA 0.323 4.521 4.350 -0.253 0.000 0.340 5 T C -1.620 172.884 174.700 -0.326 0.000 1.008 5 T CA -0.720 61.225 62.100 -0.258 0.000 1.096 5 T CB 0.676 69.459 68.868 -0.141 0.000 1.024 5 T HN -0.511 7.543 8.240 -0.309 0.000 0.477 6 I N 2.273 122.575 120.570 -0.445 0.000 2.378 6 I HA 0.654 4.785 4.170 -0.294 -0.138 0.291 6 I C -2.996 172.976 176.117 -0.242 0.000 0.992 6 I CA -1.972 59.095 61.300 -0.387 0.000 1.154 6 I CB 2.340 39.977 38.000 -0.605 0.000 1.315 6 I HN 0.013 7.909 8.210 -0.523 0.000 0.448 7 V N 5.818 125.634 119.914 -0.165 0.000 2.577 7 V HA 0.854 5.120 4.120 -0.143 -0.232 0.303 7 V C -2.615 173.418 176.094 -0.101 0.000 1.042 7 V CA -2.786 59.431 62.300 -0.139 0.000 0.872 7 V CB 3.946 35.678 31.823 -0.151 0.000 0.998 7 V HN 0.093 8.198 8.190 -0.142 0.000 0.423 8 L N 8.053 129.222 121.223 -0.090 0.000 2.354 8 L HA 0.919 5.431 4.340 -0.044 -0.199 0.269 8 L C -1.908 174.911 176.870 -0.084 0.000 1.005 8 L CA -2.202 52.604 54.840 -0.057 0.000 0.819 8 L CB 3.914 45.967 42.059 -0.011 0.000 1.311 8 L HN -0.078 8.094 8.230 -0.098 0.000 0.423 9 G N 0.277 109.037 108.800 -0.067 0.000 3.042 9 G HA2 0.636 4.568 3.960 -0.080 0.000 0.278 9 G HA3 0.636 4.634 3.960 -0.029 -0.055 0.278 9 G C -0.815 174.072 174.900 -0.021 0.000 1.371 9 G CA -1.667 43.402 45.100 -0.052 0.000 1.009 9 G HN -0.232 8.027 8.290 -0.052 0.000 0.523 10 V N -1.163 118.760 119.914 0.014 0.000 0.688 10 V HA -0.563 3.574 4.120 0.028 0.000 0.092 10 V C 0.106 176.191 176.094 -0.015 0.000 0.817 10 V CA 2.252 64.558 62.300 0.009 0.000 3.106 10 V CB -0.859 30.969 31.823 0.009 0.000 0.213 10 V HN -0.072 8.039 8.190 0.048 0.108 0.135 11 I N 1.315 121.858 120.570 -0.045 0.000 6.006 11 I HA -0.043 4.110 4.170 -0.028 0.000 0.187 11 I C 0.403 176.504 176.117 -0.027 0.000 0.901 11 I CA -0.711 60.560 61.300 -0.049 0.000 1.529 11 I CB 0.235 38.170 38.000 -0.109 0.000 1.326 11 I HN -0.253 7.921 8.210 -0.059 0.000 0.447 12 G N -2.022 106.761 108.800 -0.029 0.000 2.472 12 G HA2 -0.186 3.739 3.960 -0.059 0.000 0.205 12 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.205 12 G C -0.769 174.190 174.900 0.098 0.000 1.270 12 G CA -0.614 44.488 45.100 0.003 0.000 0.974 12 G HN -0.027 8.233 8.290 -0.050 0.000 0.542 13 S N 3.888 119.648 115.700 0.100 0.000 2.437 13 S HA -0.063 4.468 4.470 0.101 0.000 0.304 13 S C -1.044 173.595 174.600 0.065 0.000 1.167 13 S CA 1.665 59.926 58.200 0.102 0.000 1.106 13 S CB -1.102 62.176 63.200 0.130 0.000 1.099 13 S HN 0.235 8.599 8.310 0.091 0.000 0.524 14 D N 1.615 122.043 120.400 0.048 0.000 1.769 14 D HA 0.075 4.694 4.640 -0.033 0.000 0.521 14 D C -1.184 175.113 176.300 -0.006 0.000 0.976 14 D CA 0.500 54.507 54.000 0.011 0.000 1.053 14 D CB 2.532 43.355 40.800 0.038 0.000 1.746 14 D HN -0.093 8.311 8.370 0.058 0.000 0.532 15 C N -0.419 118.880 119.300 -0.002 0.000 2.565 15 C HA -0.179 4.138 4.460 -0.237 0.000 0.297 15 C C -1.253 173.686 174.990 -0.085 0.000 0.741 15 C CA 0.905 59.853 59.018 -0.117 0.000 2.875 15 C CB -0.697 26.986 27.740 -0.095 0.000 1.598 15 C HN -0.065 8.203 8.230 0.065 0.000 0.397 16 H N 6.081 125.155 119.070 0.006 0.000 2.595 16 H HA 0.057 4.614 4.556 0.000 0.000 0.264 16 H C -0.966 174.366 175.328 0.007 0.000 1.503 16 H CA -1.576 54.474 56.048 0.005 0.000 1.142 16 H CB -2.412 27.354 29.762 0.007 0.000 1.554 16 H HN 0.377 8.124 8.280 -0.888 0.000 0.501 17 A N -0.229 122.546 122.820 -0.075 0.000 2.734 17 A HA -0.331 3.956 4.320 -0.054 0.000 0.296 17 A C -0.515 177.008 177.584 -0.100 0.000 1.474 17 A CA 0.628 52.633 52.037 -0.055 0.000 0.735 17 A CB -2.013 16.990 19.000 0.004 0.000 1.062 17 A HN -0.127 7.877 8.150 -0.077 0.100 0.463 18 V N -1.836 117.957 119.914 -0.201 0.000 2.719 18 V HA -0.146 3.878 4.120 -0.160 0.000 0.252 18 V C 1.376 177.419 176.094 -0.084 0.000 1.065 18 V CA 0.734 62.923 62.300 -0.185 0.000 1.086 18 V CB 0.243 31.912 31.823 -0.256 0.000 0.700 18 V HN -0.357 7.697 8.190 -0.226 0.000 0.467 19 G N -0.132 108.625 108.800 -0.072 0.000 2.248 19 G HA2 -0.307 3.630 3.960 -0.039 0.000 0.252 19 G HA3 -0.307 3.633 3.960 -0.032 0.000 0.252 19 G C -0.594 174.283 174.900 -0.038 0.000 1.085 19 G CA 0.607 45.681 45.100 -0.043 0.000 0.845 19 G HN -0.003 8.206 8.290 -0.090 0.027 0.494 20 N N -1.582 117.090 118.700 -0.046 0.000 3.046 20 N HA 0.262 4.985 4.740 -0.029 0.000 0.240 20 N C -0.002 175.488 175.510 -0.033 0.000 1.017 20 N CA 0.408 53.437 53.050 -0.036 0.000 1.126 20 N CB 1.403 39.868 38.487 -0.037 0.000 1.642 20 N HN 0.377 8.721 8.380 -0.059 0.000 0.548 21 K N -1.198 119.180 120.400 -0.037 0.000 1.649 21 K HA 0.243 4.546 4.320 -0.029 0.000 0.278 21 K C -0.949 175.628 176.600 -0.037 0.000 0.742 21 K CA -0.182 56.087 56.287 -0.031 0.000 0.389 21 K CB 0.733 33.220 32.500 -0.021 0.000 2.624 21 K HN -0.413 7.809 8.250 -0.047 0.000 0.916 22 I N -0.844 119.708 120.570 -0.030 0.000 4.323 22 I HA 0.017 4.160 4.170 -0.046 0.000 0.328 22 I C -1.440 174.662 176.117 -0.024 0.000 1.310 22 I CA -1.142 60.136 61.300 -0.038 0.000 1.186 22 I CB 1.084 39.055 38.000 -0.048 0.000 1.130 22 I HN 0.056 8.254 8.210 -0.020 0.000 0.411 23 L N -1.731 119.492 121.223 0.000 0.000 3.371 23 L HA -0.217 4.151 4.340 0.046 0.000 0.501 23 L C -1.629 175.283 176.870 0.071 0.000 1.313 23 L CA 0.156 55.019 54.840 0.039 0.000 0.898 23 L CB -0.314 41.768 42.059 0.038 0.000 1.769 23 L HN -0.614 7.615 8.230 -0.003 0.000 0.816 24 D N 1.499 121.942 120.400 0.072 0.000 2.564 24 D HA 0.152 4.858 4.640 0.110 0.000 0.226 24 D C -1.062 175.355 176.300 0.195 0.000 1.149 24 D CA -0.197 53.866 54.000 0.104 0.000 0.994 24 D CB -0.492 40.340 40.800 0.053 0.000 1.029 24 D HN -0.042 8.357 8.370 0.048 0.000 0.517 25 H N 4.742 123.861 119.070 0.081 0.000 3.856 25 H HA 0.187 4.776 4.556 0.055 0.000 0.202 25 H C -2.204 173.179 175.328 0.092 0.000 1.203 25 H CA 0.384 56.470 56.048 0.063 0.000 1.280 25 H CB 0.646 30.425 29.762 0.028 0.000 2.859 25 H HN -0.393 7.954 8.280 0.187 0.045 0.526 26 S N -2.383 113.343 115.700 0.044 0.000 2.221 26 S HA 0.047 4.529 4.470 0.020 0.000 0.264 26 S C -0.998 173.716 174.600 0.190 0.000 0.971 26 S CA 0.549 58.798 58.200 0.082 0.000 1.397 26 S CB 1.083 64.348 63.200 0.108 0.000 1.050 26 S HN -0.223 8.168 8.310 0.134 0.000 0.507 27 F N 2.208 122.190 119.950 0.053 0.000 1.990 27 F HA -0.253 4.310 4.527 0.061 0.000 0.293 27 F C 0.322 176.190 175.800 0.113 0.000 1.216 27 F CA 2.822 60.861 58.000 0.065 0.000 1.155 27 F CB 0.776 39.800 39.000 0.040 0.000 0.979 27 F HN -0.060 8.436 8.300 0.327 0.000 0.487 28 T N -4.929 109.645 114.554 0.033 0.000 2.698 28 T HA -0.315 3.945 4.350 -0.151 0.000 0.260 28 T C 1.056 175.672 174.700 -0.141 0.000 1.044 28 T CA 1.897 63.953 62.100 -0.074 0.000 1.149 28 T CB 0.728 69.597 68.868 0.002 0.000 0.864 28 T HN -0.004 8.425 8.240 0.315 0.000 0.419 29 N N 0.651 119.265 118.700 -0.143 0.000 3.826 29 N HA -0.445 4.143 4.740 -0.254 0.000 0.217 29 N C -0.474 174.755 175.510 -0.468 0.000 0.197 29 N CA 2.698 55.547 53.050 -0.334 0.000 2.951 29 N CB -1.118 37.172 38.487 -0.328 0.000 1.282 29 N HN -0.000 8.376 8.380 -0.006 0.000 0.338 30 A N -0.514 121.726 122.820 -0.968 0.000 2.535 30 A HA 0.172 4.237 4.320 -0.425 0.000 0.273 30 A C -0.589 176.640 177.584 -0.592 0.000 1.267 30 A CA -0.519 51.058 52.037 -0.767 0.000 0.940 30 A CB 1.058 19.512 19.000 -0.909 0.000 1.101 30 A HN -0.096 7.006 8.150 -1.691 0.033 0.521 31 G N -1.001 107.523 108.800 -0.460 0.000 2.273 31 G HA2 -0.204 3.673 3.960 -0.139 0.000 0.280 31 G HA3 -0.204 3.667 3.960 -0.148 0.000 0.280 31 G C -0.367 174.480 174.900 -0.089 0.000 1.047 31 G CA 0.720 45.699 45.100 -0.202 0.000 0.869 31 G HN -0.152 7.656 8.290 -0.462 0.205 0.502 32 F N -4.293 115.605 119.950 -0.087 0.000 2.377 32 F HA 0.120 4.607 4.527 -0.066 0.000 0.335 32 F C -1.134 174.598 175.800 -0.113 0.000 1.099 32 F CA -4.435 53.514 58.000 -0.083 0.000 1.072 32 F CB 0.196 39.154 39.000 -0.071 0.000 1.417 32 F HN -0.785 7.253 8.300 -0.400 0.022 0.495 33 N N 1.250 120.023 118.700 0.122 0.000 2.416 33 N HA -0.052 4.675 4.740 -0.022 0.000 0.265 33 N C -1.183 174.260 175.510 -0.111 0.000 1.195 33 N CA -0.223 52.811 53.050 -0.027 0.000 0.943 33 N CB -0.030 38.421 38.487 -0.060 0.000 1.115 33 N HN -0.211 8.148 8.380 0.116 0.091 0.481 34 V N 6.157 125.990 119.914 -0.135 0.000 2.350 34 V HA 0.158 4.153 4.120 -0.208 0.000 0.276 34 V C -0.699 175.284 176.094 -0.185 0.000 1.028 34 V CA -0.796 61.367 62.300 -0.228 0.000 0.860 34 V CB -0.431 31.099 31.823 -0.487 0.000 0.990 34 V HN 0.054 8.169 8.190 -0.124 0.000 0.453 35 V N 8.049 127.871 119.914 -0.152 0.000 3.007 35 V HA 0.322 4.384 4.120 -0.096 0.000 0.311 35 V C -2.083 173.945 176.094 -0.109 0.000 1.120 35 V CA -1.643 60.587 62.300 -0.116 0.000 0.980 35 V CB 4.864 36.617 31.823 -0.116 0.000 1.033 35 V HN -0.104 7.988 8.190 -0.164 0.000 0.429 36 N N 1.281 119.922 118.700 -0.098 0.000 2.399 36 N HA 0.467 5.335 4.740 -0.108 -0.193 0.295 36 N C -0.870 174.513 175.510 -0.213 0.000 1.048 36 N CA -1.180 51.802 53.050 -0.114 0.000 0.886 36 N CB 1.279 39.734 38.487 -0.054 0.000 1.185 36 N HN -0.037 8.292 8.380 -0.086 0.000 0.487 37 I N 1.586 121.953 120.570 -0.338 0.000 2.494 37 I HA 0.012 3.838 4.170 -0.572 0.000 0.250 37 I C -0.447 175.122 176.117 -0.914 0.000 1.112 37 I CA -0.311 60.570 61.300 -0.698 0.000 1.438 37 I CB 1.740 39.274 38.000 -0.776 0.000 1.111 37 I HN 0.001 7.942 8.210 -0.271 0.106 0.431 38 G N -2.887 105.629 108.800 -0.474 0.000 2.354 38 G HA2 -0.164 3.774 3.960 -0.037 0.000 0.582 38 G HA3 -0.164 3.827 3.960 0.051 0.000 0.582 38 G C -1.708 173.282 174.900 0.151 0.000 1.316 38 G CA -1.119 43.931 45.100 -0.083 0.000 0.995 38 G HN -0.882 7.204 8.290 -0.340 0.000 0.573 39 V N -2.450 117.596 119.914 0.220 0.000 3.546 39 V HA 0.153 4.422 4.120 0.121 -0.075 0.296 39 V C 0.179 176.410 176.094 0.228 0.000 1.082 39 V CA 0.589 62.991 62.300 0.170 0.000 1.086 39 V CB 0.478 32.356 31.823 0.091 0.000 1.174 39 V HN 0.255 8.557 8.190 0.188 0.000 0.464 40 L N -2.447 118.835 121.223 0.098 0.000 4.984 40 L HA -0.387 3.953 4.340 0.000 0.000 0.053 40 L C -0.962 175.947 176.870 0.066 0.000 3.554 40 L CA 2.131 56.985 54.840 0.024 0.000 1.191 40 L CB -0.508 41.511 42.059 -0.067 0.000 3.199 40 L HN 0.176 8.447 8.230 0.068 0.000 1.006 41 S N -3.505 112.217 115.700 0.036 0.000 3.917 41 S HA -0.152 4.568 4.470 0.416 0.000 0.094 41 S C -1.563 172.955 174.600 -0.136 0.000 0.815 41 S CA 0.455 58.734 58.200 0.132 0.000 1.362 41 S CB 0.248 63.487 63.200 0.065 0.000 0.819 41 S HN -0.178 8.034 8.310 -0.163 0.000 0.731 42 S N 2.632 118.031 115.700 -0.502 0.000 3.555 42 S HA -0.350 4.109 4.470 -0.312 -0.177 0.420 42 S C 1.248 175.498 174.600 -0.583 0.000 0.955 42 S CA 0.710 58.576 58.200 -0.557 0.000 1.808 42 S CB -1.429 61.381 63.200 -0.650 0.000 1.057 42 S HN -0.166 7.884 8.310 -0.434 0.000 0.617 43 Q N 7.196 126.889 119.800 -0.179 0.000 2.181 43 Q HA -0.348 4.078 4.340 0.143 0.000 0.205 43 Q C 0.547 176.548 176.000 0.002 0.000 0.980 43 Q CA 2.785 58.592 55.803 0.006 0.000 0.862 43 Q CB -0.032 28.719 28.738 0.021 0.000 0.905 43 Q HN -0.332 8.337 8.270 -0.144 -0.486 0.429 44 E N -2.720 117.436 120.200 -0.073 0.000 2.047 44 E HA -0.217 4.125 4.350 -0.013 0.000 0.191 44 E C 1.988 178.573 176.600 -0.025 0.000 0.987 44 E CA 2.386 58.759 56.400 -0.045 0.000 0.799 44 E CB -0.483 29.178 29.700 -0.066 0.000 0.752 44 E HN 0.096 8.359 8.360 -0.122 0.024 0.449 45 D N -0.186 120.158 120.400 -0.095 0.000 2.277 45 D HA -0.055 4.771 4.640 0.019 -0.175 0.208 45 D C 1.001 177.441 176.300 0.234 0.000 0.962 45 D CA 2.352 56.346 54.000 -0.009 0.000 0.865 45 D CB 0.149 40.878 40.800 -0.119 0.000 0.939 45 D HN -0.606 7.632 8.370 -0.220 0.000 0.510 46 F N -2.959 116.985 119.950 -0.011 0.000 2.732 46 F HA 0.095 4.615 4.527 -0.012 0.000 0.303 46 F C 0.033 175.826 175.800 -0.011 0.000 1.110 46 F CA -1.830 56.163 58.000 -0.011 0.000 1.355 46 F CB -1.117 37.877 39.000 -0.010 0.000 1.081 46 F HN -0.363 7.832 8.300 0.058 0.140 0.565 47 I N -2.321 118.343 120.570 0.157 0.000 2.703 47 I HA -0.238 3.979 4.170 0.078 0.000 0.259 47 I C 0.327 176.483 176.117 0.064 0.000 1.151 47 I CA 1.227 62.576 61.300 0.083 0.000 1.470 47 I CB 1.163 39.193 38.000 0.050 0.000 1.112 47 I HN -0.581 7.495 8.210 0.135 0.215 0.437 48 N N -0.729 118.018 118.700 0.078 0.000 2.331 48 N HA -0.181 4.582 4.740 0.037 0.000 0.180 48 N C 0.957 176.497 175.510 0.050 0.000 1.019 48 N CA 3.262 56.346 53.050 0.056 0.000 0.881 48 N CB -0.129 38.393 38.487 0.058 0.000 0.972 48 N HN -0.624 7.718 8.380 0.098 0.097 0.435 49 A N -1.631 121.232 122.820 0.072 0.000 2.251 49 A HA 0.098 4.416 4.320 -0.003 0.000 0.209 49 A C 0.031 177.607 177.584 -0.013 0.000 1.187 49 A CA 1.706 53.750 52.037 0.011 0.000 0.823 49 A CB -0.702 18.270 19.000 -0.046 0.000 0.846 49 A HN -0.575 7.595 8.150 0.133 0.060 0.486 50 A N -3.727 119.102 122.820 0.016 0.000 2.178 50 A HA -0.054 4.254 4.320 -0.020 0.000 0.211 50 A C 0.462 178.042 177.584 -0.006 0.000 1.157 50 A CA 0.870 52.907 52.037 0.000 0.000 0.780 50 A CB -0.537 18.474 19.000 0.018 0.000 0.828 50 A HN 0.094 8.126 8.150 0.043 0.144 0.476 51 I N -2.389 118.182 120.570 0.001 0.000 2.500 51 I HA -0.412 3.756 4.170 -0.003 0.000 0.252 51 I C 1.068 177.178 176.117 -0.013 0.000 1.142 51 I CA 2.820 64.118 61.300 -0.003 0.000 1.451 51 I CB -0.151 37.851 38.000 0.004 0.000 1.093 51 I HN -0.702 7.346 8.210 0.010 0.168 0.430 52 E N 0.624 120.813 120.200 -0.018 0.000 1.998 52 E HA -0.229 4.107 4.350 -0.023 0.000 0.196 52 E C 1.520 178.096 176.600 -0.041 0.000 1.003 52 E CA 2.898 59.281 56.400 -0.029 0.000 0.829 52 E CB 0.325 30.003 29.700 -0.036 0.000 0.777 52 E HN -0.342 7.923 8.360 -0.013 0.088 0.460 53 T N -2.131 112.391 114.554 -0.055 0.000 2.684 53 T HA -0.071 4.237 4.350 -0.070 0.000 0.253 53 T C 0.604 175.270 174.700 -0.057 0.000 1.057 53 T CA 1.395 63.453 62.100 -0.069 0.000 1.162 53 T CB 1.189 69.999 68.868 -0.096 0.000 0.868 53 T HN -0.408 7.797 8.240 -0.058 0.000 0.409 54 K N -1.227 119.143 120.400 -0.049 0.000 3.239 54 K HA -0.430 3.929 4.320 -0.028 -0.055 0.269 54 K C -1.700 174.868 176.600 -0.053 0.000 1.193 54 K CA -0.041 56.224 56.287 -0.038 0.000 0.803 54 K CB -2.149 30.334 32.500 -0.028 0.000 1.320 54 K HN 0.048 8.268 8.250 -0.051 0.000 0.509 55 A N -1.672 121.108 122.820 -0.067 0.000 2.511 55 A HA -0.202 4.202 4.320 -0.113 -0.152 0.242 55 A C -0.680 176.860 177.584 -0.073 0.000 1.069 55 A CA 0.485 52.469 52.037 -0.089 0.000 0.763 55 A CB 1.318 20.260 19.000 -0.098 0.000 1.001 55 A HN -0.465 7.648 8.150 -0.062 0.000 0.498 56 D N 3.116 123.463 120.400 -0.088 0.000 2.277 56 D HA -0.024 4.579 4.640 -0.062 0.000 0.209 56 D C 0.121 176.375 176.300 -0.076 0.000 0.970 56 D CA 1.813 55.769 54.000 -0.075 0.000 0.874 56 D CB 1.610 42.366 40.800 -0.073 0.000 0.982 56 D HN -0.062 8.238 8.370 -0.116 0.000 0.504 57 L N 1.632 122.802 121.223 -0.088 0.000 2.313 57 L HA 0.407 4.870 4.340 -0.021 -0.136 0.273 57 L C -2.539 174.307 176.870 -0.040 0.000 1.028 57 L CA -0.778 54.033 54.840 -0.049 0.000 0.871 57 L CB 0.917 42.937 42.059 -0.065 0.000 1.242 57 L HN -0.897 7.259 8.230 -0.122 0.000 0.434 58 I N 6.479 127.038 120.570 -0.018 0.000 2.291 58 I HA 0.244 4.398 4.170 -0.027 0.000 0.290 58 I C -0.982 175.169 176.117 0.057 0.000 1.050 58 I CA -0.126 61.173 61.300 -0.003 0.000 1.245 58 I CB 0.222 38.221 38.000 -0.003 0.000 1.405 58 I HN -0.247 7.945 8.210 -0.031 0.000 0.478 59 C N 8.005 127.338 119.300 0.056 0.000 2.507 59 C HA 0.831 5.588 4.460 0.172 -0.194 0.319 59 C C -1.292 173.716 174.990 0.031 0.000 1.208 59 C CA -1.962 57.115 59.018 0.099 0.000 1.619 59 C CB 3.539 31.356 27.740 0.129 0.000 2.230 59 C HN 0.567 8.802 8.230 0.008 0.000 0.492 60 V N 0.372 120.304 119.914 0.029 0.000 2.612 60 V HA 0.481 4.593 4.120 -0.012 0.000 0.301 60 V C -1.713 174.338 176.094 -0.072 0.000 1.059 60 V CA -2.019 60.286 62.300 0.008 0.000 0.886 60 V CB 2.115 33.989 31.823 0.085 0.000 1.007 60 V HN -0.054 8.174 8.190 0.064 0.000 0.426 61 S N 7.827 123.447 115.700 -0.133 0.000 3.334 61 S HA 0.197 4.563 4.470 -0.273 -0.061 0.188 61 S C -0.633 173.916 174.600 -0.085 0.000 1.404 61 S CA -1.526 56.550 58.200 -0.207 0.000 1.040 61 S CB -1.269 61.754 63.200 -0.295 0.000 1.352 61 S HN 0.161 8.414 8.310 -0.096 0.000 0.501 62 S N 2.404 118.089 115.700 -0.025 0.000 2.438 62 S HA 0.196 4.670 4.470 0.006 0.000 0.316 62 S C -0.968 173.665 174.600 0.055 0.000 1.084 62 S CA -1.555 56.656 58.200 0.018 0.000 1.107 62 S CB 1.014 64.237 63.200 0.038 0.000 0.981 62 S HN -0.463 7.775 8.310 -0.020 0.060 0.466 63 L N 11.275 132.532 121.223 0.057 0.000 2.583 63 L HA 0.104 4.676 4.340 0.113 -0.165 0.239 63 L C -0.323 176.660 176.870 0.189 0.000 1.347 63 L CA -0.644 54.257 54.840 0.101 0.000 1.246 63 L CB -1.530 40.563 42.059 0.057 0.000 1.496 63 L HN 0.766 9.013 8.230 0.028 0.000 0.413 64 Y N -1.515 118.804 120.300 0.033 0.000 4.907 64 Y HA -0.477 4.101 4.550 0.046 0.000 0.246 64 Y C -0.281 175.631 175.900 0.020 0.000 0.968 64 Y CA 1.449 59.569 58.100 0.033 0.000 1.961 64 Y CB -1.527 36.950 38.460 0.028 0.000 1.487 64 Y HN -0.278 8.056 8.280 0.211 0.073 0.575 65 G N -3.604 105.193 108.800 -0.006 0.000 2.598 65 G HA2 -0.302 3.613 3.960 -0.075 0.000 0.215 65 G HA3 -0.302 3.644 3.960 -0.024 0.000 0.215 65 G C 0.122 174.945 174.900 -0.127 0.000 1.131 65 G CA 0.884 45.946 45.100 -0.064 0.000 0.785 65 G HN 0.357 8.691 8.290 0.048 -0.014 0.539 66 Q N -0.788 118.935 119.800 -0.127 0.000 2.083 66 Q HA -0.217 4.063 4.340 -0.100 0.000 0.198 66 Q C 0.577 176.436 176.000 -0.235 0.000 0.969 66 Q CA 0.328 56.056 55.803 -0.124 0.000 0.838 66 Q CB 0.035 28.747 28.738 -0.043 0.000 0.900 66 Q HN -0.509 7.667 8.270 -0.078 0.047 0.436 67 G N -1.590 106.933 108.800 -0.461 0.000 2.795 67 G HA2 -0.399 2.706 3.960 -1.556 0.000 0.664 67 G HA3 -0.399 3.269 3.960 -0.486 0.000 0.664 67 G C -0.443 174.206 174.900 -0.417 0.000 1.381 67 G CA -0.587 44.072 45.100 -0.736 0.000 0.853 67 G HN -0.434 7.464 8.290 -0.452 0.120 0.545 68 E N -0.499 119.543 120.200 -0.264 0.000 2.482 68 E HA -0.229 4.155 4.350 0.057 0.000 0.196 68 E C 1.283 177.795 176.600 -0.146 0.000 1.047 68 E CA 1.753 58.140 56.400 -0.021 0.000 0.869 68 E CB -0.105 29.726 29.700 0.219 0.000 0.836 68 E HN 0.398 8.556 8.360 -0.337 0.000 0.520 69 I N 0.004 120.488 120.570 -0.143 0.000 2.296 69 I HA -0.319 3.778 4.170 -0.123 0.000 0.242 69 I C 1.052 177.098 176.117 -0.118 0.000 1.087 69 I CA 2.920 64.145 61.300 -0.125 0.000 1.393 69 I CB 0.235 38.170 38.000 -0.108 0.000 1.093 69 I HN -0.477 7.566 8.210 -0.172 0.063 0.421 70 D N -2.069 118.261 120.400 -0.117 0.000 2.347 70 D HA -0.137 4.458 4.640 -0.075 0.000 0.215 70 D C 1.433 177.706 176.300 -0.045 0.000 0.976 70 D CA 2.433 56.383 54.000 -0.084 0.000 0.884 70 D CB 0.638 41.381 40.800 -0.095 0.000 0.915 70 D HN -0.483 7.801 8.370 -0.143 0.000 0.526 71 C N -1.198 118.064 119.300 -0.064 0.000 2.457 71 C HA -0.261 4.233 4.460 0.057 0.000 0.278 71 C C 0.631 175.584 174.990 -0.060 0.000 1.309 71 C CA 2.139 61.148 59.018 -0.014 0.000 1.735 71 C CB 0.552 28.292 27.740 -0.000 0.000 1.992 71 C HN -0.396 7.700 8.230 -0.104 0.072 0.493 72 K N 0.534 120.842 120.400 -0.155 0.000 2.458 72 K HA -0.009 4.195 4.320 -0.195 0.000 0.194 72 K C 0.671 177.217 176.600 -0.090 0.000 1.024 72 K CA 0.977 57.156 56.287 -0.180 0.000 1.108 72 K CB -0.558 31.781 32.500 -0.269 0.000 0.846 72 K HN -0.713 7.341 8.250 -0.169 0.094 0.518 73 G N -0.795 107.978 108.800 -0.045 0.000 2.459 73 G HA2 -0.028 4.070 3.960 -0.032 0.000 0.213 73 G HA3 -0.028 3.969 3.960 -0.025 -0.052 0.213 73 G C 0.608 175.530 174.900 0.037 0.000 1.155 73 G CA 0.951 46.040 45.100 -0.018 0.000 0.811 73 G HN 0.065 8.145 8.290 -0.042 0.185 0.534 74 L N -1.022 120.256 121.223 0.092 0.000 2.418 74 L HA -0.136 4.281 4.340 0.128 0.000 0.218 74 L C 1.260 178.312 176.870 0.303 0.000 1.125 74 L CA 1.550 56.496 54.840 0.177 0.000 0.835 74 L CB -0.149 42.026 42.059 0.193 0.000 0.953 74 L HN -0.825 7.452 8.230 0.078 0.000 0.454 75 R N -3.005 117.606 120.500 0.184 0.000 2.148 75 R HA -0.266 4.149 4.340 0.124 0.000 0.223 75 R C 1.901 178.234 176.300 0.056 0.000 1.088 75 R CA 2.438 58.563 56.100 0.042 0.000 0.985 75 R CB -0.186 29.977 30.300 -0.228 0.000 0.880 75 R HN -0.566 7.713 8.270 0.089 0.045 0.451 76 E N -2.426 117.797 120.200 0.039 0.000 2.385 76 E HA -0.152 4.204 4.350 0.009 0.000 0.194 76 E C 0.358 176.987 176.600 0.048 0.000 1.013 76 E CA 1.727 58.140 56.400 0.022 0.000 0.866 76 E CB -0.487 29.210 29.700 -0.006 0.000 0.832 76 E HN -0.504 7.737 8.360 0.032 0.138 0.500 77 K N -2.002 118.447 120.400 0.081 0.000 2.305 77 K HA -0.113 4.237 4.320 0.050 0.000 0.199 77 K C 1.756 178.405 176.600 0.082 0.000 1.047 77 K CA 1.602 57.932 56.287 0.072 0.000 0.976 77 K CB -0.230 32.316 32.500 0.077 0.000 0.765 77 K HN -0.525 7.620 8.250 0.105 0.168 0.474 78 C N -1.766 117.617 119.300 0.138 0.000 2.524 78 C HA 0.056 4.578 4.460 0.102 0.000 0.284 78 C C -0.114 174.941 174.990 0.108 0.000 1.346 78 C CA 1.525 60.637 59.018 0.157 0.000 1.739 78 C CB -0.219 27.741 27.740 0.367 0.000 2.119 78 C HN -0.475 7.674 8.230 0.161 0.178 0.501 79 D N 0.017 120.473 120.400 0.094 0.000 2.363 79 D HA -0.107 4.562 4.640 0.049 0.000 0.226 79 D C 1.002 177.322 176.300 0.033 0.000 1.020 79 D CA 2.126 56.155 54.000 0.048 0.000 0.892 79 D CB -0.459 40.351 40.800 0.018 0.000 0.900 79 D HN -0.438 8.010 8.370 0.130 0.000 0.531 80 E N -0.504 119.720 120.200 0.040 0.000 2.021 80 E HA -0.243 4.119 4.350 0.020 0.000 0.189 80 E C 0.306 176.920 176.600 0.024 0.000 0.980 80 E CA 1.367 57.783 56.400 0.027 0.000 0.803 80 E CB 0.253 29.970 29.700 0.028 0.000 0.766 80 E HN -0.209 8.052 8.360 0.057 0.133 0.449 81 A N -4.087 118.751 122.820 0.030 0.000 3.396 81 A HA -0.283 4.054 4.320 0.029 0.000 0.267 81 A C 0.639 178.234 177.584 0.017 0.000 1.139 81 A CA 1.527 53.579 52.037 0.025 0.000 1.115 81 A CB -1.771 17.243 19.000 0.024 0.000 1.133 81 A HN -0.367 7.739 8.150 0.039 0.067 0.920 82 G N -2.926 105.883 108.800 0.015 0.000 2.411 82 G HA2 -0.069 3.897 3.960 0.009 0.000 0.213 82 G HA3 -0.069 3.898 3.960 0.010 0.000 0.213 82 G C -0.415 174.490 174.900 0.009 0.000 1.166 82 G CA 0.324 45.431 45.100 0.011 0.000 0.802 82 G HN 0.298 8.493 8.290 0.018 0.106 0.533 83 L N 0.350 121.580 121.223 0.012 0.000 2.317 83 L HA 0.293 4.635 4.340 0.004 0.000 0.281 83 L C -0.743 176.132 176.870 0.008 0.000 1.024 83 L CA -1.280 53.565 54.840 0.009 0.000 0.810 83 L CB 1.254 43.320 42.059 0.012 0.000 1.240 83 L HN -0.194 8.046 8.230 0.016 0.000 0.427 84 K N 0.952 121.351 120.400 -0.001 0.000 2.525 84 K HA -0.052 4.268 4.320 -0.001 0.000 0.262 84 K C -0.007 176.584 176.600 -0.016 0.000 1.049 84 K CA -0.148 56.135 56.287 -0.008 0.000 0.961 84 K CB 0.598 33.089 32.500 -0.016 0.000 1.258 84 K HN 0.342 8.589 8.250 -0.005 0.000 0.501 85 G N -1.417 107.361 108.800 -0.036 0.000 2.427 85 G HA2 -0.203 3.920 3.960 -0.074 0.000 0.193 85 G HA3 -0.203 3.778 3.960 -0.048 -0.050 0.193 85 G C 0.067 174.905 174.900 -0.103 0.000 1.086 85 G CA -0.043 45.019 45.100 -0.063 0.000 0.818 85 G HN 0.354 8.622 8.290 -0.036 0.000 0.490 86 I N -3.458 117.055 120.570 -0.096 0.000 2.546 86 I HA -0.228 3.915 4.170 -0.044 0.000 0.255 86 I C -0.021 175.897 176.117 -0.332 0.000 1.163 86 I CA 0.958 62.192 61.300 -0.109 0.000 1.457 86 I CB -0.480 37.506 38.000 -0.023 0.000 1.092 86 I HN 0.121 8.291 8.210 -0.066 0.000 0.434 87 K N -0.982 119.255 120.400 -0.272 0.000 2.265 87 K HA 0.220 4.286 4.320 -0.424 0.000 0.267 87 K C -1.739 174.698 176.600 -0.272 0.000 0.994 87 K CA -0.973 55.131 56.287 -0.305 0.000 0.860 87 K CB 1.431 33.838 32.500 -0.154 0.000 1.099 87 K HN -0.558 7.546 8.250 -0.172 0.042 0.448 88 L N 1.538 122.541 121.223 -0.366 0.000 2.279 88 L HA 0.839 5.294 4.340 -0.057 -0.149 0.262 88 L C -1.261 175.622 176.870 0.022 0.000 1.019 88 L CA -1.810 52.937 54.840 -0.155 0.000 0.823 88 L CB 3.296 45.234 42.059 -0.202 0.000 1.358 88 L HN 0.050 7.960 8.230 -0.532 0.000 0.432 89 F N 0.553 120.540 119.950 0.063 0.000 2.671 89 F HA 0.236 4.865 4.527 0.170 0.000 0.332 89 F C -1.096 174.862 175.800 0.263 0.000 1.189 89 F CA -1.520 56.600 58.000 0.201 0.000 0.988 89 F CB 3.223 42.367 39.000 0.239 0.000 1.258 89 F HN -0.079 8.381 8.300 0.266 0.000 0.471 90 V N 8.493 128.765 119.914 0.597 0.000 2.276 90 V HA 0.142 4.428 4.120 0.277 0.000 0.249 90 V C -0.440 175.885 176.094 0.385 0.000 1.160 90 V CA -1.292 61.246 62.300 0.397 0.000 1.042 90 V CB -1.295 30.742 31.823 0.356 0.000 1.224 90 V HN 0.330 8.859 8.190 0.566 0.000 0.496 91 G N 4.547 113.373 108.800 0.043 0.000 2.406 91 G HA2 -0.049 3.746 3.960 -0.274 0.000 0.251 91 G HA3 -0.049 3.271 3.960 -1.066 0.000 0.251 91 G C 0.036 174.877 174.900 -0.098 0.000 1.271 91 G CA -0.457 44.386 45.100 -0.429 0.000 0.859 91 G HN -0.413 7.885 8.290 0.012 0.000 0.540 92 G N 5.208 114.007 108.800 -0.001 0.000 5.426 92 G HA2 -0.619 3.384 3.960 0.071 0.000 0.297 92 G HA3 -0.619 3.354 3.960 0.021 0.000 0.297 92 G C -0.129 174.867 174.900 0.161 0.000 1.422 92 G CA 0.907 46.046 45.100 0.065 0.000 0.938 92 G HN 0.415 8.730 8.290 0.042 0.000 0.754 93 N N -0.005 118.798 118.700 0.172 0.000 3.967 93 N HA -0.449 4.431 4.740 0.234 0.000 0.227 93 N C -1.103 174.517 175.510 0.184 0.000 0.226 93 N CA 2.803 55.987 53.050 0.224 0.000 3.007 93 N CB -0.869 37.803 38.487 0.308 0.000 1.344 93 N HN 0.020 8.432 8.380 0.129 0.045 0.315 94 I N -0.885 119.772 120.570 0.145 0.000 5.919 94 I HA 0.159 4.352 4.170 0.037 0.000 0.200 94 I C -0.513 175.654 176.117 0.084 0.000 0.707 94 I CA -0.780 60.559 61.300 0.065 0.000 2.435 94 I CB 1.251 39.251 38.000 -0.001 0.000 1.363 94 I HN -0.115 8.196 8.210 0.197 0.018 0.496 95 V N -2.657 117.302 119.914 0.076 0.000 4.306 95 V HA 0.241 4.405 4.120 0.073 0.000 0.303 95 V C -0.447 175.703 176.094 0.092 0.000 1.454 95 V CA -2.169 60.173 62.300 0.071 0.000 0.910 95 V CB 1.913 33.763 31.823 0.044 0.000 1.241 95 V HN -0.351 7.881 8.190 0.070 0.000 0.466 96 V N 3.716 123.674 119.914 0.074 0.000 2.420 96 V HA -0.122 4.050 4.120 0.087 0.000 0.274 96 V C -0.778 175.367 176.094 0.086 0.000 1.003 96 V CA 1.216 63.562 62.300 0.076 0.000 1.092 96 V CB -1.317 30.540 31.823 0.058 0.000 1.002 96 V HN -0.114 8.111 8.190 0.060 0.000 0.473 97 G N 7.056 115.924 108.800 0.114 0.000 1.932 97 G HA2 -0.020 4.004 3.960 0.106 0.000 0.260 97 G HA3 -0.020 4.036 3.960 0.159 0.000 0.260 97 G C -2.794 172.221 174.900 0.191 0.000 1.708 97 G CA 0.043 45.228 45.100 0.143 0.000 0.912 97 G HN -0.344 8.015 8.290 0.116 0.000 0.710 98 K N 0.286 120.742 120.400 0.093 0.000 2.625 98 K HA 0.069 4.324 4.320 -0.108 0.000 0.202 98 K C -0.604 175.927 176.600 -0.115 0.000 1.412 98 K CA 0.127 56.384 56.287 -0.050 0.000 0.989 98 K CB 1.512 33.974 32.500 -0.064 0.000 1.682 98 K HN -0.177 8.116 8.250 0.072 0.000 0.496 99 Q N 0.835 120.612 119.800 -0.038 0.000 2.344 99 Q HA -0.038 4.256 4.340 -0.076 0.000 0.253 99 Q C -0.622 175.400 176.000 0.036 0.000 1.050 99 Q CA 0.300 56.086 55.803 -0.030 0.000 0.912 99 Q CB -0.745 27.983 28.738 -0.017 0.000 1.258 99 Q HN 0.075 8.339 8.270 -0.010 0.000 0.443 100 N N 1.816 120.554 118.700 0.063 0.000 2.765 100 N HA -0.252 4.586 4.740 0.163 0.000 0.254 100 N C -0.991 174.654 175.510 0.226 0.000 1.094 100 N CA 0.866 53.997 53.050 0.134 0.000 0.680 100 N CB -1.548 36.984 38.487 0.075 0.000 0.902 100 N HN 0.217 8.603 8.380 0.010 0.000 0.557 101 W N 0.508 121.797 121.300 -0.017 0.000 2.030 101 W HA 0.368 5.016 4.660 -0.021 0.000 0.371 101 W C -2.553 173.937 176.519 -0.048 0.000 1.456 101 W CA -3.556 53.775 57.345 -0.024 0.000 1.570 101 W CB -2.399 27.055 29.460 -0.010 0.000 1.249 101 W HN -0.367 8.141 8.180 0.547 0.000 0.677 102 P HA 0.092 4.403 4.420 -0.181 0.000 0.273 102 P C -0.943 176.048 177.300 -0.515 0.000 1.250 102 P CA -0.725 62.185 63.100 -0.317 0.000 0.793 102 P CB 0.966 32.471 31.700 -0.324 0.000 1.011 103 D N -3.370 116.810 120.400 -0.367 0.000 2.371 103 D HA -0.325 4.310 4.640 -0.306 -0.178 0.221 103 D C 1.586 177.556 176.300 -0.551 0.000 0.986 103 D CA 1.734 55.519 54.000 -0.358 0.000 0.899 103 D CB -0.052 40.609 40.800 -0.231 0.000 0.902 103 D HN 0.176 8.370 8.370 -0.293 0.000 0.530 104 V N 1.057 120.586 119.914 -0.640 0.000 2.221 104 V HA -0.347 3.290 4.120 -0.805 0.000 0.244 104 V C 0.520 175.905 176.094 -1.180 0.000 1.043 104 V CA 2.900 64.718 62.300 -0.803 0.000 0.996 104 V CB 0.077 31.560 31.823 -0.566 0.000 0.636 104 V HN -0.263 7.512 8.190 -0.566 0.075 0.454 105 E N -2.866 116.782 120.200 -0.920 0.000 2.368 105 E HA -0.109 4.038 4.350 -0.456 -0.071 0.188 105 E C 1.883 178.199 176.600 -0.474 0.000 1.061 105 E CA 0.491 56.516 56.400 -0.625 0.000 0.933 105 E CB -1.344 28.148 29.700 -0.347 0.000 1.091 105 E HN 0.203 7.919 8.360 -1.073 0.000 0.458 106 Q N 0.752 120.229 119.800 -0.539 0.000 2.123 106 Q HA -0.273 4.120 4.340 0.089 0.000 0.199 106 Q C 0.969 176.917 176.000 -0.087 0.000 0.966 106 Q CA 3.148 58.849 55.803 -0.170 0.000 0.845 106 Q CB -0.095 28.541 28.738 -0.172 0.000 0.907 106 Q HN -0.232 7.493 8.270 -0.708 0.120 0.439 107 R N -4.413 115.949 120.500 -0.230 0.000 2.156 107 R HA -0.094 4.237 4.340 -0.015 0.000 0.207 107 R C 2.739 179.095 176.300 0.093 0.000 1.040 107 R CA 2.130 58.178 56.100 -0.088 0.000 1.013 107 R CB 0.496 30.718 30.300 -0.131 0.000 0.931 107 R HN -0.772 7.228 8.270 -0.449 -0.000 0.465 108 F N -3.637 116.287 119.950 -0.045 0.000 2.416 108 F HA 0.093 4.588 4.527 -0.053 0.000 0.296 108 F C 1.742 177.557 175.800 0.025 0.000 1.099 108 F CA -1.576 56.404 58.000 -0.033 0.000 1.427 108 F CB -0.519 38.460 39.000 -0.035 0.000 1.079 108 F HN -0.674 7.271 8.300 -0.449 0.085 0.536 109 K N -0.481 120.050 120.400 0.218 0.000 2.404 109 K HA -0.133 4.401 4.320 0.279 -0.047 0.194 109 K C 1.203 177.920 176.600 0.194 0.000 1.023 109 K CA 0.439 56.892 56.287 0.276 0.000 1.094 109 K CB -0.485 32.313 32.500 0.498 0.000 0.841 109 K HN -0.212 7.937 8.250 0.109 0.167 0.523 110 A N -0.443 122.460 122.820 0.138 0.000 1.940 110 A HA -0.261 4.119 4.320 0.099 0.000 0.219 110 A C 1.475 179.108 177.584 0.081 0.000 1.176 110 A CA 2.813 54.907 52.037 0.096 0.000 0.631 110 A CB -0.741 18.299 19.000 0.067 0.000 0.814 110 A HN 0.198 8.318 8.150 0.126 0.105 0.446 111 M N -4.873 114.772 119.600 0.075 0.000 2.299 111 M HA -0.008 4.497 4.480 0.042 0.000 0.264 111 M C 1.702 178.063 176.300 0.101 0.000 1.095 111 M CA -0.281 55.045 55.300 0.042 0.000 1.165 111 M CB 0.068 32.637 32.600 -0.051 0.000 1.349 111 M HN -0.886 7.453 8.290 0.090 0.005 0.446 112 G N 0.808 109.698 108.800 0.150 0.000 2.357 112 G HA2 -0.351 3.789 3.960 0.300 0.000 0.282 112 G HA3 -0.351 3.835 3.960 0.205 -0.103 0.282 112 G C 0.896 175.963 174.900 0.279 0.000 0.910 112 G CA 1.238 46.480 45.100 0.236 0.000 1.267 112 G HN -0.259 7.984 8.290 0.140 0.130 0.476 113 F N -2.886 117.088 119.950 0.040 0.000 2.365 113 F HA -0.159 4.370 4.527 0.003 0.000 0.300 113 F C -1.392 174.397 175.800 -0.017 0.000 1.090 113 F CA -1.381 56.626 58.000 0.011 0.000 1.408 113 F CB -0.871 38.139 39.000 0.018 0.000 1.060 113 F HN 0.009 8.623 8.300 0.523 0.000 0.534 114 D N -4.874 115.665 120.400 0.233 0.000 2.384 114 D HA 0.355 5.000 4.640 -0.239 -0.149 0.250 114 D C -0.021 176.234 176.300 -0.075 0.000 1.029 114 D CA -1.732 52.244 54.000 -0.041 0.000 0.990 114 D CB 2.740 43.607 40.800 0.111 0.000 1.175 114 D HN -0.898 7.784 8.370 0.612 0.055 0.532 115 R N -3.882 116.393 120.500 -0.375 0.000 3.024 115 R HA 0.261 4.508 4.340 -0.155 0.000 0.224 115 R C -1.275 175.048 176.300 0.039 0.000 1.490 115 R CA -2.048 53.799 56.100 -0.422 0.000 1.057 115 R CB 1.434 31.147 30.300 -0.978 0.000 1.723 115 R HN -0.249 7.699 8.270 -0.536 0.000 0.520 116 V N -7.010 113.075 119.914 0.284 0.000 3.049 116 V HA 0.541 5.271 4.120 0.699 -0.191 0.309 116 V C -1.470 175.005 176.094 0.635 0.000 1.148 116 V CA -1.776 60.851 62.300 0.546 0.000 0.990 116 V CB 3.121 35.196 31.823 0.420 0.000 1.039 116 V HN -0.039 8.237 8.190 0.144 0.000 0.430 117 Y N 3.126 123.622 120.300 0.327 0.000 2.376 117 Y HA 0.219 4.875 4.550 0.175 0.000 0.325 117 Y C -1.704 174.280 175.900 0.141 0.000 1.199 117 Y CA -2.004 56.198 58.100 0.170 0.000 1.206 117 Y CB 0.446 38.934 38.460 0.047 0.000 1.229 117 Y HN -0.395 8.317 8.280 0.720 0.000 0.480 118 P HA 0.270 4.777 4.420 0.145 0.000 0.274 118 P C -1.825 175.583 177.300 0.181 0.000 1.256 118 P CA -2.070 61.130 63.100 0.167 0.000 0.795 118 P CB 0.076 31.841 31.700 0.108 0.000 1.038 119 P HA -0.081 4.416 4.420 0.127 0.000 0.234 119 P C -0.768 176.620 177.300 0.147 0.000 1.167 119 P CA 0.385 63.563 63.100 0.130 0.000 0.763 119 P CB 0.543 32.306 31.700 0.105 0.000 0.835 120 G N -0.499 108.389 108.800 0.147 0.000 3.598 120 G HA2 0.037 4.124 3.960 0.212 0.000 0.320 120 G HA3 0.037 4.061 3.960 0.107 0.000 0.320 120 G C -0.974 174.002 174.900 0.128 0.000 1.560 120 G CA -0.382 44.806 45.100 0.147 0.000 0.904 120 G HN -0.622 7.674 8.290 0.131 0.073 0.489 121 T N 2.759 117.422 114.554 0.182 0.000 2.856 121 T HA -0.105 4.336 4.350 0.151 0.000 0.306 121 T C -0.488 174.265 174.700 0.088 0.000 1.062 121 T CA 0.499 62.702 62.100 0.173 0.000 1.083 121 T CB 1.196 70.252 68.868 0.313 0.000 0.984 121 T HN -0.047 8.340 8.240 0.246 0.000 0.542 122 S N 2.200 117.937 115.700 0.062 0.000 2.720 122 S HA 0.513 4.999 4.470 0.026 0.000 0.287 122 S C -1.415 173.203 174.600 0.031 0.000 1.168 122 S CA -2.465 55.753 58.200 0.030 0.000 0.832 122 S CB 1.926 65.134 63.200 0.013 0.000 1.166 122 S HN -0.070 8.278 8.310 0.063 0.000 0.493 123 P HA 0.461 4.929 4.420 0.080 0.000 0.255 123 P C -1.133 176.210 177.300 0.071 0.000 1.248 123 P CA 0.556 63.709 63.100 0.087 0.000 0.807 123 P CB 0.819 32.606 31.700 0.145 0.000 1.150 124 E N -2.116 118.095 120.200 0.018 0.000 2.274 124 E HA -0.160 4.201 4.350 0.019 0.000 0.194 124 E C 1.666 178.260 176.600 -0.009 0.000 0.996 124 E CA 2.546 58.952 56.400 0.009 0.000 0.840 124 E CB -0.667 29.032 29.700 -0.000 0.000 0.772 124 E HN 0.423 8.699 8.360 0.010 0.089 0.491 125 T N -0.846 113.664 114.554 -0.073 0.000 2.851 125 T HA -0.137 4.150 4.350 -0.106 0.000 0.262 125 T C 1.041 175.552 174.700 -0.315 0.000 1.043 125 T CA 3.801 65.770 62.100 -0.218 0.000 1.140 125 T CB 0.023 68.667 68.868 -0.374 0.000 0.872 125 T HN -0.596 7.466 8.240 -0.059 0.142 0.446 126 T N -0.315 114.106 114.554 -0.221 0.000 3.129 126 T HA -0.048 4.396 4.350 -0.317 -0.284 0.251 126 T C 0.961 175.668 174.700 0.011 0.000 1.117 126 T CA 0.786 62.789 62.100 -0.161 0.000 1.034 126 T CB 0.028 68.840 68.868 -0.094 0.000 0.968 126 T HN -0.529 7.548 8.240 -0.131 0.085 0.526 127 I N 1.964 122.576 120.570 0.070 0.000 2.439 127 I HA -0.259 4.034 4.170 0.205 0.000 0.251 127 I C 0.762 176.939 176.117 0.101 0.000 1.139 127 I CA 1.073 62.453 61.300 0.134 0.000 1.438 127 I CB -0.705 37.363 38.000 0.113 0.000 1.085 127 I HN -0.638 7.479 8.210 0.033 0.112 0.427 128 A N -2.134 120.745 122.820 0.098 0.000 2.178 128 A HA -0.055 4.332 4.320 0.112 0.000 0.211 128 A C 1.655 179.412 177.584 0.287 0.000 1.157 128 A CA 2.035 54.168 52.037 0.160 0.000 0.780 128 A CB -0.184 18.921 19.000 0.175 0.000 0.828 128 A HN -0.673 7.394 8.150 0.060 0.120 0.476 129 D N 0.039 120.577 120.400 0.230 0.000 2.075 129 D HA -0.276 4.782 4.640 0.696 0.000 0.196 129 D C 1.851 178.267 176.300 0.193 0.000 0.985 129 D CA 3.982 58.156 54.000 0.290 0.000 0.834 129 D CB -0.098 40.719 40.800 0.029 0.000 0.987 129 D HN -0.578 7.700 8.370 0.070 0.134 0.452 130 M N -3.602 116.081 119.600 0.137 0.000 2.549 130 M HA -0.220 4.349 4.480 0.149 0.000 0.260 130 M C 1.620 177.986 176.300 0.109 0.000 1.076 130 M CA 1.237 56.622 55.300 0.141 0.000 1.090 130 M CB -0.596 32.101 32.600 0.162 0.000 1.418 130 M HN -0.651 7.705 8.290 0.110 0.000 0.486 131 K N -0.451 120.009 120.400 0.099 0.000 2.019 131 K HA -0.208 4.151 4.320 0.065 0.000 0.209 131 K C 2.330 178.960 176.600 0.049 0.000 1.032 131 K CA 2.677 59.006 56.287 0.070 0.000 0.947 131 K CB -0.393 32.145 32.500 0.063 0.000 0.757 131 K HN -0.606 7.614 8.250 0.118 0.100 0.444 132 E N -0.293 119.930 120.200 0.038 0.000 2.204 132 E HA -0.213 4.211 4.350 -0.000 -0.075 0.195 132 E C 2.057 178.655 176.600 -0.004 0.000 0.990 132 E CA 2.381 58.781 56.400 0.000 0.000 0.821 132 E CB -0.514 29.160 29.700 -0.044 0.000 0.750 132 E HN -0.512 7.882 8.360 0.056 0.000 0.477 133 V N -2.696 117.231 119.914 0.023 0.000 3.406 133 V HA -0.226 3.884 4.120 -0.017 0.000 0.263 133 V C 1.172 177.275 176.094 0.015 0.000 1.172 133 V CA 1.816 64.123 62.300 0.011 0.000 1.140 133 V CB -0.306 31.534 31.823 0.028 0.000 0.784 133 V HN -0.606 7.572 8.190 0.055 0.045 0.467 134 L N -1.437 119.807 121.223 0.034 0.000 2.093 134 L HA -0.270 4.184 4.340 0.039 -0.091 0.208 134 L C 0.354 177.234 176.870 0.017 0.000 1.085 134 L CA 2.514 57.376 54.840 0.035 0.000 0.755 134 L CB 0.384 42.471 42.059 0.047 0.000 0.904 134 L HN -0.569 7.572 8.230 0.045 0.115 0.435 135 G N -6.562 102.245 108.800 0.011 0.000 4.137 135 G HA2 0.029 3.988 3.960 -0.001 0.000 0.194 135 G HA3 0.029 3.994 3.960 0.008 0.000 0.194 135 G C -0.818 174.082 174.900 0.001 0.000 0.891 135 G CA 0.098 45.201 45.100 0.004 0.000 0.946 135 G HN -0.774 7.527 8.290 0.015 -0.002 0.332 136 V N -0.551 119.366 119.914 0.005 0.000 3.282 136 V HA 0.193 4.658 4.120 -0.005 -0.348 0.295 136 V C -1.902 174.196 176.094 0.007 0.000 1.451 136 V CA -1.365 60.936 62.300 0.002 0.000 1.062 136 V CB 4.214 36.040 31.823 0.004 0.000 1.128 136 V HN -0.572 7.625 8.190 0.011 0.000 0.456 137 E N 0.000 120.202 120.200 0.003 0.000 2.725 137 E HA 0.000 4.359 4.350 0.014 0.000 0.291 137 E CA 0.000 56.405 56.400 0.008 0.000 0.976 137 E CB 0.000 29.703 29.700 0.005 0.000 0.812 137 E HN 0.000 8.449 8.360 -0.002 -0.090 0.440