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 1f7x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKPKRKEAV IIMNVAAHHG SELNGELLLN SIQQAGFIFG DMNIYHRHLS DATA SEQUENCE PDGSGPALFS LANMVKPGTF DPEMKDFTTP GVTIFMQVPS YGDELQNFKL DATA SEQUENCE MLQSAQHIAD EVGGVVLDDQ RRMMTPQKLR EYQDIIREVK DANA 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 4.465 4.480 -0.024 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 D N 0.587 120.948 120.400 -0.065 0.000 2.328 2 D HA 0.131 4.724 4.640 -0.079 0.000 0.221 2 D C -1.340 174.888 176.300 -0.121 0.000 1.072 2 D CA 0.608 54.547 54.000 -0.102 0.000 0.850 2 D CB 0.365 41.076 40.800 -0.148 0.000 0.922 2 D HN -0.160 8.172 8.370 -0.064 0.000 0.516 3 K N -1.188 119.162 120.400 -0.082 0.000 2.842 3 K HA 0.290 4.560 4.320 -0.084 0.000 0.176 3 K C -2.623 173.952 176.600 -0.042 0.000 1.080 3 K CA -2.602 53.641 56.287 -0.072 0.000 0.954 3 K CB 0.352 32.809 32.500 -0.073 0.000 1.203 3 K HN -0.518 7.610 8.250 -0.065 0.083 0.611 4 P HA 0.002 4.413 4.420 -0.016 0.000 0.263 4 P C -0.746 176.546 177.300 -0.013 0.000 1.195 4 P CA -0.534 62.557 63.100 -0.016 0.000 0.762 4 P CB 0.860 32.557 31.700 -0.005 0.000 0.799 5 K N 0.556 120.949 120.400 -0.012 0.000 2.836 5 K HA -0.058 4.383 4.320 -0.012 -0.129 0.236 5 K C 0.024 176.621 176.600 -0.005 0.000 1.015 5 K CA -0.995 55.286 56.287 -0.010 0.000 1.194 5 K CB -1.617 30.876 32.500 -0.011 0.000 1.002 5 K HN 0.227 8.469 8.250 -0.013 0.000 0.479 6 R N -0.406 120.094 120.500 -0.001 0.000 2.615 6 R HA 0.024 4.365 4.340 0.003 0.000 0.270 6 R C -0.275 176.028 176.300 0.006 0.000 1.081 6 R CA 0.256 56.358 56.100 0.004 0.000 1.154 6 R CB 0.486 30.791 30.300 0.009 0.000 1.063 6 R HN -0.497 7.618 8.270 -0.002 0.154 0.519 7 K N -1.425 118.979 120.400 0.008 0.000 2.459 7 K HA -0.084 4.240 4.320 0.007 0.000 0.193 7 K C 0.087 176.697 176.600 0.016 0.000 1.030 7 K CA 1.188 57.481 56.287 0.009 0.000 1.026 7 K CB 0.585 33.090 32.500 0.008 0.000 0.809 7 K HN 0.311 8.565 8.250 0.007 0.000 0.504 8 E N -3.637 116.575 120.200 0.019 0.000 2.356 8 E HA 0.143 4.512 4.350 0.032 0.000 0.275 8 E C -2.557 174.063 176.600 0.034 0.000 0.904 8 E CA -1.184 55.233 56.400 0.029 0.000 0.757 8 E CB 3.203 32.920 29.700 0.028 0.000 1.232 8 E HN -0.516 7.782 8.360 0.016 0.072 0.442 9 A N 0.465 123.314 122.820 0.048 0.000 2.564 9 A HA 0.301 4.649 4.320 0.046 0.000 0.291 9 A C -2.963 174.671 177.584 0.084 0.000 1.102 9 A CA 0.051 52.122 52.037 0.057 0.000 0.660 9 A CB 2.773 21.805 19.000 0.054 0.000 1.283 9 A HN 0.444 8.627 8.150 0.055 0.000 0.430 10 V N -0.695 119.277 119.914 0.097 0.000 2.540 10 V HA 0.328 4.543 4.120 0.158 0.000 0.302 10 V C -1.107 175.098 176.094 0.185 0.000 1.035 10 V CA -1.341 61.041 62.300 0.137 0.000 0.873 10 V CB 2.541 34.420 31.823 0.094 0.000 0.992 10 V HN 0.083 8.323 8.190 0.083 0.000 0.428 11 I N 7.112 127.822 120.570 0.233 0.000 2.342 11 I HA 0.072 4.445 4.170 0.338 0.000 0.291 11 I C -1.412 174.860 176.117 0.259 0.000 1.010 11 I CA -1.938 59.527 61.300 0.275 0.000 1.308 11 I CB -0.569 37.583 38.000 0.253 0.000 1.400 11 I HN 0.214 8.568 8.210 0.239 0.000 0.488 12 I N 7.174 127.892 120.570 0.246 0.000 2.608 12 I HA 0.438 4.882 4.170 0.249 -0.125 0.295 12 I C -1.560 174.575 176.117 0.030 0.000 1.049 12 I CA -0.953 60.461 61.300 0.189 0.000 1.063 12 I CB 3.589 41.701 38.000 0.186 0.000 1.248 12 I HN 0.135 8.566 8.210 0.368 0.000 0.424 13 M N 2.248 121.846 119.600 -0.003 0.000 2.575 13 M HA 0.374 4.780 4.480 -0.123 0.000 0.284 13 M C -2.324 173.970 176.300 -0.010 0.000 1.253 13 M CA -0.848 54.388 55.300 -0.106 0.000 0.861 13 M CB 5.180 37.637 32.600 -0.240 0.000 1.733 13 M HN 0.978 9.223 8.290 0.088 0.097 0.462 14 N N 0.652 119.344 118.700 -0.014 0.000 2.371 14 N HA 0.627 5.531 4.740 0.025 -0.149 0.291 14 N C -1.544 173.956 175.510 -0.016 0.000 1.053 14 N CA -0.124 52.931 53.050 0.009 0.000 0.870 14 N CB 3.938 42.444 38.487 0.032 0.000 1.503 14 N HN 0.352 8.714 8.380 -0.030 0.000 0.485 15 V N 3.975 123.878 119.914 -0.019 0.000 2.328 15 V HA 0.364 4.604 4.120 -0.049 -0.149 0.278 15 V C -1.992 174.086 176.094 -0.026 0.000 1.021 15 V CA -0.586 61.691 62.300 -0.038 0.000 0.838 15 V CB 0.760 32.551 31.823 -0.053 0.000 0.999 15 V HN 0.327 8.515 8.190 -0.005 0.000 0.447 16 A N 6.774 129.572 122.820 -0.037 0.000 2.572 16 A HA 0.555 4.862 4.320 -0.021 0.000 0.295 16 A C -1.844 175.701 177.584 -0.064 0.000 1.072 16 A CA -1.700 50.319 52.037 -0.030 0.000 0.691 16 A CB 4.165 23.162 19.000 -0.004 0.000 1.291 16 A HN 0.669 8.789 8.150 -0.050 0.000 0.404 17 A N 2.461 125.252 122.820 -0.048 0.000 2.267 17 A HA 0.147 4.404 4.320 -0.106 0.000 0.276 17 A C -0.679 176.850 177.584 -0.093 0.000 1.336 17 A CA -0.273 51.729 52.037 -0.059 0.000 0.815 17 A CB 0.689 19.701 19.000 0.020 0.000 1.256 17 A HN -0.249 7.883 8.150 -0.028 0.000 0.512 18 H N -2.415 116.663 119.070 0.013 0.000 2.757 18 H HA -0.113 4.474 4.556 0.053 0.000 0.370 18 H C -0.013 175.347 175.328 0.053 0.000 1.172 18 H CA 1.098 57.169 56.048 0.039 0.000 1.426 18 H CB 1.019 30.798 29.762 0.029 0.000 1.438 18 H HN 0.134 8.556 8.280 0.236 0.000 0.612 19 H N 1.166 120.303 119.070 0.113 0.000 2.972 19 H HA -0.313 4.267 4.556 0.039 0.000 0.343 19 H C 1.334 176.698 175.328 0.060 0.000 1.054 19 H CA 1.820 57.905 56.048 0.061 0.000 1.412 19 H CB 0.467 30.258 29.762 0.048 0.000 1.385 19 H HN 0.194 8.656 8.280 0.304 0.000 0.600 20 G N 5.679 114.129 108.800 -0.583 0.000 2.157 20 G HA2 -0.294 3.431 3.960 -0.392 0.000 0.248 20 G HA3 -0.294 3.558 3.960 -0.180 0.000 0.248 20 G C -0.659 174.154 174.900 -0.146 0.000 0.979 20 G CA 0.014 44.922 45.100 -0.319 0.000 0.650 20 G HN 0.378 8.107 8.290 -0.936 0.000 0.529 21 S N 1.058 116.693 115.700 -0.107 0.000 2.526 21 S HA 0.296 4.734 4.470 -0.053 0.000 0.293 21 S C -1.479 173.088 174.600 -0.056 0.000 1.092 21 S CA -0.576 57.595 58.200 -0.048 0.000 0.980 21 S CB 2.732 65.941 63.200 0.015 0.000 1.048 21 S HN -0.453 7.719 8.310 -0.128 0.061 0.483 22 E N 2.550 122.714 120.200 -0.059 0.000 2.277 22 E HA 0.386 4.797 4.350 -0.061 -0.098 0.266 22 E C -1.029 175.521 176.600 -0.084 0.000 0.901 22 E CA -1.149 55.208 56.400 -0.072 0.000 0.782 22 E CB 3.238 32.886 29.700 -0.087 0.000 1.228 22 E HN 0.098 8.424 8.360 -0.056 0.000 0.424 23 L N 0.928 122.091 121.223 -0.100 0.000 2.350 23 L HA 0.183 4.475 4.340 -0.080 0.000 0.275 23 L C -0.330 176.428 176.870 -0.188 0.000 1.099 23 L CA -0.781 53.994 54.840 -0.109 0.000 0.808 23 L CB 1.001 43.011 42.059 -0.081 0.000 1.149 23 L HN 0.438 8.612 8.230 -0.093 0.000 0.442 24 N N 0.485 119.093 118.700 -0.154 0.000 2.492 24 N HA -0.129 4.474 4.740 -0.229 0.000 0.260 24 N C 1.339 176.706 175.510 -0.239 0.000 1.215 24 N CA 0.382 53.319 53.050 -0.188 0.000 0.923 24 N CB 1.157 39.582 38.487 -0.104 0.000 1.092 24 N HN 0.241 8.558 8.380 -0.106 0.000 0.448 25 G N 3.947 112.531 108.800 -0.360 0.000 2.440 25 G HA2 -0.288 3.481 3.960 -0.318 0.000 0.218 25 G HA3 -0.288 3.583 3.960 -0.148 0.000 0.218 25 G C 1.039 175.955 174.900 0.028 0.000 1.154 25 G CA 2.127 47.088 45.100 -0.232 0.000 0.767 25 G HN 0.277 8.333 8.290 -0.391 0.000 0.552 26 E N 1.270 121.473 120.200 0.005 0.000 2.051 26 E HA -0.373 4.004 4.350 0.046 0.000 0.192 26 E C 2.123 178.716 176.600 -0.011 0.000 0.991 26 E CA 3.223 59.633 56.400 0.017 0.000 0.799 26 E CB -0.280 29.424 29.700 0.007 0.000 0.748 26 E HN -0.779 7.773 8.360 -0.027 -0.207 0.449 27 L N -1.784 119.419 121.223 -0.034 0.000 2.156 27 L HA -0.152 4.167 4.340 -0.035 0.000 0.208 27 L C 2.329 179.170 176.870 -0.048 0.000 1.095 27 L CA 2.720 57.535 54.840 -0.040 0.000 0.770 27 L CB -0.254 41.778 42.059 -0.045 0.000 0.914 27 L HN -0.471 7.732 8.230 -0.045 0.000 0.439 28 L N 0.395 121.592 121.223 -0.045 0.000 2.007 28 L HA -0.281 4.029 4.340 -0.050 0.000 0.205 28 L C 1.891 178.721 176.870 -0.067 0.000 1.073 28 L CA 3.108 57.928 54.840 -0.033 0.000 0.744 28 L CB 0.217 42.288 42.059 0.020 0.000 0.898 28 L HN 0.210 8.199 8.230 -0.051 0.210 0.435 29 L N -2.648 118.558 121.223 -0.028 0.000 2.046 29 L HA -0.503 3.652 4.340 -0.309 0.000 0.208 29 L C 2.107 178.882 176.870 -0.158 0.000 1.077 29 L CA 3.443 58.202 54.840 -0.136 0.000 0.747 29 L CB -0.649 41.405 42.059 -0.009 0.000 0.896 29 L HN 0.521 8.668 8.230 0.049 0.112 0.432 30 N N -1.267 117.383 118.700 -0.082 0.000 2.120 30 N HA -0.265 4.439 4.740 -0.061 0.000 0.188 30 N C 2.566 178.020 175.510 -0.093 0.000 1.024 30 N CA 2.817 55.825 53.050 -0.070 0.000 0.852 30 N CB -0.406 38.057 38.487 -0.041 0.000 1.003 30 N HN -0.054 8.297 8.380 -0.049 0.000 0.424 31 S N 1.095 116.732 115.700 -0.106 0.000 2.368 31 S HA -0.274 4.152 4.470 -0.073 0.000 0.225 31 S C 2.162 176.658 174.600 -0.173 0.000 1.030 31 S CA 3.175 61.310 58.200 -0.108 0.000 0.999 31 S CB 0.007 63.148 63.200 -0.098 0.000 0.844 31 S HN -0.460 7.791 8.310 -0.097 0.000 0.459 32 I N 2.554 122.950 120.570 -0.290 0.000 2.179 32 I HA -0.563 3.262 4.170 -0.576 0.000 0.242 32 I C 1.753 177.709 176.117 -0.269 0.000 1.088 32 I CA 3.812 64.824 61.300 -0.479 0.000 1.357 32 I CB -0.327 37.205 38.000 -0.780 0.000 1.051 32 I HN -0.532 7.509 8.210 -0.282 0.000 0.409 33 Q N -1.288 118.396 119.800 -0.192 0.000 2.084 33 Q HA -0.326 4.039 4.340 0.041 0.000 0.202 33 Q C 3.401 179.414 176.000 0.022 0.000 0.978 33 Q CA 2.861 58.647 55.803 -0.030 0.000 0.844 33 Q CB -0.039 28.685 28.738 -0.023 0.000 0.898 33 Q HN -0.404 7.720 8.270 -0.242 0.000 0.426 34 Q N -2.030 117.762 119.800 -0.013 0.000 2.364 34 Q HA -0.211 4.136 4.340 0.011 0.000 0.207 34 Q C 0.693 176.721 176.000 0.048 0.000 0.970 34 Q CA 1.547 57.354 55.803 0.006 0.000 0.888 34 Q CB -0.212 28.514 28.738 -0.021 0.000 0.951 34 Q HN -0.307 7.931 8.270 -0.053 0.000 0.469 35 A N -3.056 119.820 122.820 0.094 0.000 2.259 35 A HA 0.088 4.512 4.320 0.174 0.000 0.208 35 A C 0.220 178.013 177.584 0.349 0.000 1.201 35 A CA 0.085 52.261 52.037 0.232 0.000 0.824 35 A CB 0.177 19.316 19.000 0.232 0.000 0.838 35 A HN -0.519 7.476 8.150 0.039 0.178 0.485 36 G N -2.754 106.189 108.800 0.238 0.000 2.136 36 G HA2 -0.388 3.631 3.960 0.099 0.000 0.242 36 G HA3 -0.388 3.635 3.960 0.106 0.000 0.242 36 G C -0.914 174.073 174.900 0.144 0.000 0.989 36 G CA -0.113 45.077 45.100 0.150 0.000 0.682 36 G HN -0.347 7.853 8.290 0.172 0.194 0.522 37 F N 0.234 120.190 119.950 0.010 0.000 2.410 37 F HA -0.029 4.499 4.527 0.001 0.000 0.334 37 F C -0.818 175.042 175.800 0.101 0.000 1.134 37 F CA 1.177 59.193 58.000 0.026 0.000 1.227 37 F CB 0.890 39.883 39.000 -0.012 0.000 1.194 37 F HN -1.032 7.555 8.300 0.547 0.040 0.571 38 I N 1.154 121.881 120.570 0.262 0.000 2.433 38 I HA 0.183 4.497 4.170 0.241 0.000 0.292 38 I C -1.452 174.856 176.117 0.317 0.000 1.001 38 I CA -1.546 59.899 61.300 0.242 0.000 1.119 38 I CB 3.609 41.660 38.000 0.084 0.000 1.289 38 I HN 0.076 8.394 8.210 0.180 0.000 0.438 39 F N 7.297 127.347 119.950 0.168 0.000 2.518 39 F HA -0.105 4.269 4.527 -0.255 0.000 0.375 39 F C -0.545 175.263 175.800 0.012 0.000 1.097 39 F CA 1.110 59.079 58.000 -0.052 0.000 1.108 39 F CB 0.383 39.300 39.000 -0.137 0.000 1.078 39 F HN 0.310 8.862 8.300 0.420 0.000 0.564 40 G N 7.280 115.829 108.800 -0.418 0.000 2.511 40 G HA2 0.068 4.011 3.960 -0.029 0.000 0.316 40 G HA3 0.068 4.140 3.960 0.186 0.000 0.316 40 G C -1.708 172.979 174.900 -0.354 0.000 1.210 40 G CA -1.485 43.539 45.100 -0.126 0.000 0.969 40 G HN -0.138 7.889 8.290 -0.523 -0.051 0.492 41 D N 0.547 120.864 120.400 -0.137 0.000 2.169 41 D HA -0.155 4.478 4.640 -0.011 0.000 0.253 41 D C 1.287 177.560 176.300 -0.046 0.000 1.257 41 D CA 1.262 55.221 54.000 -0.067 0.000 0.976 41 D CB 0.319 41.102 40.800 -0.028 0.000 1.195 41 D HN 0.029 8.320 8.370 -0.133 0.000 0.534 42 M N -4.986 114.623 119.600 0.015 0.000 2.762 42 M HA -0.437 4.070 4.480 0.045 0.000 0.190 42 M C -1.261 175.049 176.300 0.016 0.000 0.586 42 M CA 1.086 56.414 55.300 0.047 0.000 0.620 42 M CB -2.621 30.052 32.600 0.121 0.000 2.269 42 M HN 0.374 8.678 8.290 0.023 0.000 0.563 43 N N -6.812 111.874 118.700 -0.024 0.000 2.721 43 N HA -0.393 4.422 4.740 0.124 0.000 0.249 43 N C -1.429 174.062 175.510 -0.031 0.000 1.072 43 N CA 1.181 54.246 53.050 0.026 0.000 0.710 43 N CB -1.238 37.317 38.487 0.113 0.000 0.993 43 N HN 0.258 8.576 8.380 -0.015 0.053 0.547 44 I N -9.480 110.931 120.570 -0.264 0.000 3.074 44 I HA 0.416 4.735 4.170 0.249 0.000 0.310 44 I C -1.886 173.955 176.117 -0.462 0.000 1.153 44 I CA -2.178 59.058 61.300 -0.107 0.000 0.993 44 I CB 3.829 41.839 38.000 0.017 0.000 1.237 44 I HN -0.680 7.268 8.210 -0.417 0.012 0.443 45 Y N 0.018 120.238 120.300 -0.134 0.000 2.365 45 Y HA 0.092 4.538 4.550 -0.173 0.000 0.340 45 Y C -0.544 175.275 175.900 -0.135 0.000 1.016 45 Y CA 0.080 58.117 58.100 -0.106 0.000 1.196 45 Y CB 0.710 39.179 38.460 0.015 0.000 1.167 45 Y HN -0.262 8.216 8.280 0.329 0.000 0.509 46 H N 5.054 124.143 119.070 0.030 0.000 2.476 46 H HA 0.329 4.771 4.556 -0.190 0.000 0.328 46 H C -1.019 174.170 175.328 -0.232 0.000 1.073 46 H CA -0.249 55.716 56.048 -0.139 0.000 1.229 46 H CB 2.218 31.870 29.762 -0.183 0.000 1.432 46 H HN 0.611 9.055 8.280 0.134 -0.084 0.477 47 R N 4.992 125.130 120.500 -0.602 0.000 2.294 47 R HA 0.388 4.453 4.340 -0.459 0.000 0.319 47 R C -1.507 174.360 176.300 -0.722 0.000 0.984 47 R CA -1.469 54.095 56.100 -0.894 0.000 0.861 47 R CB 2.174 31.268 30.300 -2.011 0.000 1.104 47 R HN 0.069 7.881 8.270 -0.763 0.000 0.451 48 H N 4.146 122.948 119.070 -0.447 0.000 2.499 48 H HA 0.276 4.847 4.556 -0.262 -0.172 0.352 48 H C 0.239 175.452 175.328 -0.191 0.000 1.237 48 H CA -0.393 55.493 56.048 -0.270 0.000 1.343 48 H CB 1.686 31.351 29.762 -0.162 0.000 1.578 48 H HN 0.338 8.665 8.280 0.079 0.000 0.577 49 L N -0.184 121.073 121.223 0.056 0.000 1.990 49 L HA -0.213 4.203 4.340 0.127 0.000 0.213 49 L C -0.006 176.906 176.870 0.069 0.000 1.072 49 L CA 2.708 57.606 54.840 0.096 0.000 0.755 49 L CB 0.600 42.743 42.059 0.139 0.000 0.889 49 L HN -0.131 8.140 8.230 0.069 0.000 0.432 50 S N -4.031 111.704 115.700 0.058 0.000 2.585 50 S HA 0.386 4.877 4.470 0.035 0.000 0.277 50 S C -1.048 173.552 174.600 -0.000 0.000 1.241 50 S CA -1.719 56.499 58.200 0.029 0.000 1.041 50 S CB 0.805 64.016 63.200 0.019 0.000 0.987 50 S HN -0.206 8.148 8.310 0.073 0.000 0.512 51 P HA 0.079 4.482 4.420 -0.028 0.000 0.242 51 P C -1.225 176.049 177.300 -0.043 0.000 1.197 51 P CA 0.588 63.677 63.100 -0.018 0.000 0.765 51 P CB 0.081 31.784 31.700 0.005 0.000 0.936 52 D N -3.398 116.970 120.400 -0.054 0.000 2.349 52 D HA 0.042 4.643 4.640 -0.066 0.000 0.214 52 D C 0.752 176.960 176.300 -0.153 0.000 1.063 52 D CA -0.141 53.813 54.000 -0.077 0.000 0.847 52 D CB -0.091 40.679 40.800 -0.050 0.000 0.933 52 D HN -0.175 8.081 8.370 -0.038 0.091 0.513 53 G N -0.360 108.300 108.800 -0.233 0.000 2.148 53 G HA2 -0.328 3.048 3.960 -0.973 0.000 0.254 53 G HA3 -0.328 3.277 3.960 -0.592 0.000 0.254 53 G C 0.525 175.261 174.900 -0.273 0.000 0.981 53 G CA 0.625 45.400 45.100 -0.542 0.000 0.670 53 G HN -0.475 7.659 8.290 -0.158 0.062 0.528 54 S N -1.008 114.622 115.700 -0.116 0.000 2.383 54 S HA -0.067 4.362 4.470 -0.067 0.000 0.227 54 S C 1.172 175.762 174.600 -0.016 0.000 1.026 54 S CA 1.508 59.675 58.200 -0.055 0.000 0.981 54 S CB 0.162 63.346 63.200 -0.027 0.000 0.818 54 S HN -0.276 7.926 8.310 -0.096 0.051 0.472 55 G N 1.898 110.717 108.800 0.032 0.000 2.522 55 G HA2 0.374 4.308 3.960 -0.045 0.000 0.304 55 G HA3 0.374 4.369 3.960 0.058 0.000 0.304 55 G C -2.450 172.507 174.900 0.095 0.000 1.210 55 G CA -2.617 42.499 45.100 0.027 0.000 0.960 55 G HN -0.196 8.116 8.290 0.037 0.000 0.497 56 P HA 0.066 4.440 4.420 -0.076 0.000 0.277 56 P C -1.568 175.483 177.300 -0.416 0.000 1.276 56 P CA -0.841 62.142 63.100 -0.196 0.000 0.788 56 P CB 1.500 32.982 31.700 -0.364 0.000 1.114 57 A N -2.561 119.898 122.820 -0.602 0.000 2.347 57 A HA -0.048 3.795 4.320 -1.017 -0.133 0.287 57 A C 0.554 177.977 177.584 -0.268 0.000 1.199 57 A CA 0.371 52.002 52.037 -0.678 0.000 0.851 57 A CB 0.227 18.906 19.000 -0.535 0.000 1.118 57 A HN 0.047 7.928 8.150 -0.448 0.000 0.525 58 L N 2.358 123.445 121.223 -0.226 0.000 2.408 58 L HA 0.169 4.578 4.340 0.114 0.000 0.215 58 L C -1.020 175.977 176.870 0.212 0.000 1.081 58 L CA 0.941 55.831 54.840 0.083 0.000 0.840 58 L CB 1.089 43.304 42.059 0.260 0.000 1.002 58 L HN -0.287 7.693 8.230 -0.417 0.000 0.468 59 F N -9.158 110.717 119.950 -0.125 0.000 2.713 59 F HA 0.266 4.699 4.527 -0.156 0.000 0.311 59 F C -3.114 172.514 175.800 -0.286 0.000 1.141 59 F CA -1.307 56.583 58.000 -0.184 0.000 0.939 59 F CB 1.434 40.341 39.000 -0.155 0.000 1.325 59 F HN -0.750 7.162 8.300 -0.647 0.000 0.453 60 S N -1.888 113.551 115.700 -0.434 0.000 2.811 60 S HA 0.844 5.202 4.470 -0.339 -0.091 0.311 60 S C -2.183 172.179 174.600 -0.397 0.000 1.152 60 S CA -1.411 56.465 58.200 -0.539 0.000 0.864 60 S CB 3.676 66.354 63.200 -0.871 0.000 1.226 60 S HN 0.318 8.261 8.310 -0.610 0.000 0.541 61 L N -0.100 121.069 121.223 -0.089 0.000 2.436 61 L HA 0.698 5.199 4.340 0.047 -0.132 0.268 61 L C -2.892 174.185 176.870 0.345 0.000 0.974 61 L CA -1.073 53.831 54.840 0.106 0.000 0.826 61 L CB 3.914 45.991 42.059 0.029 0.000 1.291 61 L HN 0.469 8.666 8.230 -0.055 0.000 0.406 62 A N 3.357 126.421 122.820 0.407 0.000 2.479 62 A HA 0.681 5.307 4.320 0.461 -0.029 0.296 62 A C -2.005 175.672 177.584 0.155 0.000 1.121 62 A CA -1.793 50.453 52.037 0.349 0.000 0.743 62 A CB 4.015 23.204 19.000 0.315 0.000 1.323 62 A HN 1.280 9.534 8.150 0.364 0.115 0.415 63 N N -0.839 117.762 118.700 -0.164 0.000 2.424 63 N HA 0.081 4.833 4.740 0.021 0.000 0.257 63 N C 0.844 176.332 175.510 -0.037 0.000 1.250 63 N CA 0.015 52.982 53.050 -0.137 0.000 0.946 63 N CB 0.821 39.087 38.487 -0.368 0.000 1.175 63 N HN 0.290 8.305 8.380 -0.421 0.112 0.477 64 M N -1.291 118.315 119.600 0.010 0.000 2.374 64 M HA -0.223 4.273 4.480 0.026 0.000 0.264 64 M C 0.547 176.846 176.300 -0.002 0.000 1.067 64 M CA 3.222 58.533 55.300 0.019 0.000 1.103 64 M CB 0.721 33.343 32.600 0.036 0.000 1.402 64 M HN -0.387 7.923 8.290 0.034 0.000 0.444 65 V N -0.317 119.586 119.914 -0.019 0.000 2.432 65 V HA -0.089 4.026 4.120 -0.008 0.000 0.271 65 V C -0.581 175.481 176.094 -0.053 0.000 1.046 65 V CA -0.669 61.617 62.300 -0.024 0.000 0.945 65 V CB 0.307 32.123 31.823 -0.013 0.000 0.992 65 V HN -0.546 7.597 8.190 -0.024 0.033 0.471 66 K N 8.475 128.850 120.400 -0.041 0.000 2.469 66 K HA -0.017 4.327 4.320 -0.062 -0.061 0.274 66 K C -1.027 175.539 176.600 -0.057 0.000 0.983 66 K CA -0.333 55.923 56.287 -0.051 0.000 0.974 66 K CB -0.791 31.686 32.500 -0.038 0.000 0.913 66 K HN 0.409 8.643 8.250 -0.026 0.000 0.493 67 P HA 0.009 4.392 4.420 -0.061 0.000 0.256 67 P C -0.388 176.861 177.300 -0.085 0.000 1.335 67 P CA 0.019 63.080 63.100 -0.065 0.000 0.808 67 P CB 0.046 31.715 31.700 -0.051 0.000 1.305 68 G N 0.249 108.982 108.800 -0.112 0.000 2.153 68 G HA2 -0.461 3.488 3.960 -0.179 0.000 0.252 68 G HA3 -0.461 3.470 3.960 -0.088 -0.023 0.252 68 G C -0.587 174.169 174.900 -0.241 0.000 0.994 68 G CA 0.593 45.603 45.100 -0.150 0.000 0.698 68 G HN 0.658 8.715 8.290 -0.107 0.169 0.521 69 T N -2.633 111.787 114.554 -0.224 0.000 2.862 69 T HA 0.322 4.722 4.350 -0.078 -0.096 0.276 69 T C -0.865 173.598 174.700 -0.395 0.000 0.974 69 T CA -1.183 60.808 62.100 -0.182 0.000 0.966 69 T CB 1.967 70.805 68.868 -0.050 0.000 1.072 69 T HN -0.720 7.372 8.240 -0.172 0.045 0.538 70 F N -0.887 119.079 119.950 0.026 0.000 2.507 70 F HA 0.171 4.645 4.527 -0.087 0.000 0.327 70 F C -1.224 174.569 175.800 -0.012 0.000 1.068 70 F CA -0.352 57.651 58.000 0.005 0.000 0.965 70 F CB 2.595 41.681 39.000 0.144 0.000 1.192 70 F HN 0.062 8.512 8.300 0.250 0.000 0.476 71 D N 1.481 121.936 120.400 0.092 0.000 2.671 71 D HA 0.397 5.079 4.640 0.070 0.000 0.232 71 D C -1.513 174.798 176.300 0.019 0.000 1.114 71 D CA -3.185 50.835 54.000 0.034 0.000 0.858 71 D CB 1.817 42.596 40.800 -0.035 0.000 1.544 71 D HN -0.329 8.050 8.370 0.015 0.000 0.471 72 P HA -0.257 4.159 4.420 -0.008 0.000 0.223 72 P C 0.275 177.579 177.300 0.006 0.000 1.140 72 P CA 1.737 64.835 63.100 -0.003 0.000 0.783 72 P CB 0.169 31.859 31.700 -0.016 0.000 0.759 73 E N -3.804 116.390 120.200 -0.009 0.000 2.403 73 E HA -0.049 4.319 4.350 0.030 0.000 0.187 73 E C 1.092 177.687 176.600 -0.009 0.000 1.073 73 E CA 0.565 56.967 56.400 0.003 0.000 0.888 73 E CB -1.239 28.456 29.700 -0.008 0.000 1.035 73 E HN 0.361 8.614 8.360 -0.022 0.093 0.471 74 M N -3.118 116.461 119.600 -0.035 0.000 2.618 74 M HA -0.008 4.105 4.480 -0.611 0.000 0.240 74 M C 0.312 176.818 176.300 0.343 0.000 1.123 74 M CA 2.208 57.463 55.300 -0.074 0.000 1.060 74 M CB -0.261 32.342 32.600 0.006 0.000 1.535 74 M HN 0.283 8.359 8.290 -0.006 0.210 0.507 75 K N -2.104 118.426 120.400 0.216 0.000 2.444 75 K HA -0.097 4.343 4.320 0.201 0.000 0.193 75 K C -0.206 176.513 176.600 0.198 0.000 1.024 75 K CA 0.526 56.927 56.287 0.189 0.000 1.077 75 K CB 0.106 32.667 32.500 0.101 0.000 0.833 75 K HN -0.706 7.550 8.250 0.133 0.074 0.517 76 D N -1.331 119.233 120.400 0.273 0.000 2.978 76 D HA 0.202 4.929 4.640 0.145 0.000 0.268 76 D C -1.620 174.863 176.300 0.307 0.000 1.252 76 D CA 0.007 54.131 54.000 0.206 0.000 0.771 76 D CB 0.152 41.027 40.800 0.125 0.000 1.361 76 D HN -0.711 7.782 8.370 0.335 0.078 0.558 77 F N -1.185 118.792 119.950 0.044 0.000 2.741 77 F HA 0.510 5.055 4.527 0.030 0.000 0.313 77 F C -2.707 173.115 175.800 0.038 0.000 1.153 77 F CA -1.555 56.469 58.000 0.041 0.000 0.931 77 F CB 1.804 40.837 39.000 0.054 0.000 1.335 77 F HN -0.631 7.831 8.300 0.269 0.000 0.460 78 T N -2.503 111.854 114.554 -0.327 0.000 2.906 78 T HA 0.634 4.747 4.350 -0.648 -0.152 0.295 78 T C -1.380 173.179 174.700 -0.234 0.000 1.061 78 T CA -1.793 60.054 62.100 -0.421 0.000 1.000 78 T CB 2.700 71.466 68.868 -0.171 0.000 1.103 78 T HN -0.045 8.228 8.240 0.055 0.000 0.486 79 T N 0.125 114.557 114.554 -0.203 0.000 2.932 79 T HA 0.461 4.835 4.350 0.040 0.000 0.318 79 T C -2.038 172.646 174.700 -0.027 0.000 1.265 79 T CA -2.569 59.524 62.100 -0.011 0.000 1.036 79 T CB 1.640 70.590 68.868 0.137 0.000 1.209 79 T HN 0.009 8.092 8.240 -0.261 0.000 0.484 80 P HA 0.123 4.685 4.420 -0.032 -0.161 0.216 80 P C -0.519 176.781 177.300 0.001 0.000 1.150 80 P CA 1.253 64.348 63.100 -0.008 0.000 0.837 80 P CB 0.680 32.388 31.700 0.013 0.000 0.786 81 G N -6.533 102.279 108.800 0.021 0.000 2.435 81 G HA2 0.391 4.356 3.960 0.008 0.000 0.296 81 G HA3 0.391 4.442 3.960 0.016 -0.081 0.296 81 G C -3.029 171.905 174.900 0.057 0.000 1.240 81 G CA 0.219 45.333 45.100 0.023 0.000 0.872 81 G HN -0.777 7.521 8.290 0.037 0.014 0.480 82 V N -5.353 114.593 119.914 0.053 0.000 3.102 82 V HA 0.525 4.714 4.120 0.114 0.000 0.312 82 V C -1.854 174.286 176.094 0.076 0.000 1.135 82 V CA -3.013 59.340 62.300 0.089 0.000 1.022 82 V CB 2.618 34.496 31.823 0.092 0.000 1.056 82 V HN 0.549 8.649 8.190 0.028 0.107 0.436 83 T N 4.294 118.918 114.554 0.116 0.000 2.786 83 T HA 0.482 5.020 4.350 0.101 -0.127 0.283 83 T C -1.469 173.354 174.700 0.205 0.000 0.992 83 T CA -0.111 62.075 62.100 0.143 0.000 0.954 83 T CB 1.531 70.491 68.868 0.153 0.000 0.934 83 T HN 1.055 9.264 8.240 0.145 0.118 0.440 84 I N 7.890 128.548 120.570 0.147 0.000 2.354 84 I HA 0.291 4.515 4.170 0.089 0.000 0.292 84 I C -1.866 174.356 176.117 0.176 0.000 0.989 84 I CA -0.649 60.715 61.300 0.107 0.000 1.188 84 I CB 1.577 39.587 38.000 0.017 0.000 1.342 84 I HN 1.017 9.172 8.210 0.096 0.113 0.457 85 F N 3.130 123.142 119.950 0.103 0.000 2.662 85 F HA 0.926 5.603 4.527 0.047 -0.122 0.312 85 F C -2.968 172.918 175.800 0.143 0.000 1.113 85 F CA -2.607 55.445 58.000 0.087 0.000 0.951 85 F CB 4.008 43.054 39.000 0.077 0.000 1.344 85 F HN 0.278 8.339 8.300 -0.398 0.000 0.462 86 M N -0.004 119.775 119.600 0.298 0.000 2.271 86 M HA 0.484 5.049 4.480 0.141 0.000 0.285 86 M C -2.305 174.185 176.300 0.317 0.000 1.059 86 M CA -0.330 55.108 55.300 0.230 0.000 0.940 86 M CB 4.260 36.954 32.600 0.157 0.000 1.636 86 M HN 0.432 8.953 8.290 0.386 0.000 0.460 87 Q N 6.622 126.607 119.800 0.308 0.000 2.314 87 Q HA 0.078 4.561 4.340 0.238 0.000 0.257 87 Q C -0.936 175.167 176.000 0.172 0.000 0.975 87 Q CA -0.128 55.821 55.803 0.244 0.000 0.933 87 Q CB 0.544 29.427 28.738 0.240 0.000 1.195 87 Q HN 0.329 8.770 8.270 0.286 0.000 0.426 88 V N 0.245 120.244 119.914 0.142 0.000 2.713 88 V HA 0.565 4.841 4.120 0.109 -0.091 0.307 88 V C -2.011 174.134 176.094 0.085 0.000 1.052 88 V CA -4.199 58.166 62.300 0.108 0.000 0.967 88 V CB 0.373 32.254 31.823 0.097 0.000 1.019 88 V HN -0.430 7.847 8.190 0.144 0.000 0.459 89 P HA 0.158 4.740 4.420 0.062 -0.125 0.276 89 P C -1.274 176.076 177.300 0.084 0.000 1.230 89 P CA -0.296 62.843 63.100 0.065 0.000 0.776 89 P CB 0.471 32.198 31.700 0.045 0.000 0.888 90 S N 1.695 117.449 115.700 0.090 0.000 2.681 90 S HA 0.104 4.653 4.470 0.133 0.000 0.299 90 S C -0.923 173.750 174.600 0.122 0.000 1.113 90 S CA -0.927 57.347 58.200 0.123 0.000 1.013 90 S CB 2.298 65.585 63.200 0.146 0.000 1.076 90 S HN -0.217 8.284 8.310 0.077 -0.144 0.534 91 Y N 3.635 123.957 120.300 0.036 0.000 2.411 91 Y HA -0.202 4.362 4.550 0.024 0.000 0.333 91 Y C -0.088 175.834 175.900 0.036 0.000 1.186 91 Y CA 1.712 59.828 58.100 0.026 0.000 1.381 91 Y CB 0.684 39.149 38.460 0.009 0.000 1.273 91 Y HN 0.376 8.813 8.280 0.262 0.000 0.546 92 G N 6.532 114.852 108.800 -0.800 0.000 2.527 92 G HA2 -0.308 3.298 3.960 -0.590 0.000 0.227 92 G HA3 -0.308 3.545 3.960 -0.179 0.000 0.227 92 G C -1.801 172.987 174.900 -0.187 0.000 1.291 92 G CA -0.569 44.266 45.100 -0.442 0.000 0.904 92 G HN -0.022 7.530 8.290 -1.230 0.000 0.577 93 D N 3.831 124.185 120.400 -0.077 0.000 2.347 93 D HA 0.104 4.712 4.640 -0.055 0.000 0.235 93 D C 0.256 176.559 176.300 0.005 0.000 1.149 93 D CA -0.963 53.015 54.000 -0.036 0.000 0.850 93 D CB -0.304 40.484 40.800 -0.019 0.000 1.061 93 D HN 0.111 8.453 8.370 -0.046 0.000 0.487 94 E N 6.208 126.413 120.200 0.007 0.000 2.160 94 E HA -0.349 4.038 4.350 0.062 0.000 0.195 94 E C 1.832 178.462 176.600 0.049 0.000 0.991 94 E CA 2.862 59.286 56.400 0.039 0.000 0.810 94 E CB 0.110 29.829 29.700 0.031 0.000 0.742 94 E HN 0.492 8.845 8.360 -0.012 0.000 0.466 95 L N -2.586 118.651 121.223 0.024 0.000 2.093 95 L HA -0.302 4.052 4.340 0.023 0.000 0.208 95 L C 2.020 178.937 176.870 0.078 0.000 1.085 95 L CA 3.011 57.870 54.840 0.032 0.000 0.755 95 L CB -0.360 41.694 42.059 -0.007 0.000 0.904 95 L HN 0.509 9.041 8.230 0.006 -0.299 0.435 96 Q N -0.862 118.967 119.800 0.048 0.000 2.119 96 Q HA -0.347 4.020 4.340 0.047 0.000 0.201 96 Q C 2.581 178.588 176.000 0.011 0.000 0.972 96 Q CA 3.245 59.073 55.803 0.042 0.000 0.847 96 Q CB -0.347 28.414 28.738 0.039 0.000 0.903 96 Q HN -0.362 8.004 8.270 0.032 -0.077 0.433 97 N N 0.695 119.400 118.700 0.007 0.000 2.120 97 N HA -0.304 4.344 4.740 -0.153 0.000 0.188 97 N C 1.826 177.143 175.510 -0.322 0.000 1.024 97 N CA 3.077 56.042 53.050 -0.142 0.000 0.852 97 N CB -0.454 38.034 38.487 0.001 0.000 1.003 97 N HN -0.276 8.129 8.380 0.042 0.000 0.424 98 F N 1.924 121.731 119.950 -0.238 0.000 2.095 98 F HA -0.297 4.066 4.527 -0.274 0.000 0.298 98 F C 1.347 177.015 175.800 -0.219 0.000 1.104 98 F CA 3.579 61.446 58.000 -0.222 0.000 1.232 98 F CB 0.221 39.153 39.000 -0.112 0.000 0.987 98 F HN -0.253 8.039 8.300 0.127 0.084 0.475 99 K N -0.841 119.557 120.400 -0.004 0.000 2.026 99 K HA -0.414 3.851 4.320 -0.091 0.000 0.208 99 K C 2.424 178.896 176.600 -0.213 0.000 1.048 99 K CA 3.608 59.846 56.287 -0.081 0.000 0.929 99 K CB -0.157 32.361 32.500 0.030 0.000 0.713 99 K HN -0.612 7.651 8.250 0.143 0.073 0.439 100 L N -1.268 119.825 121.223 -0.217 0.000 2.046 100 L HA -0.301 4.176 4.340 -0.061 -0.174 0.208 100 L C 2.704 179.396 176.870 -0.298 0.000 1.077 100 L CA 2.891 57.621 54.840 -0.182 0.000 0.747 100 L CB -0.254 41.745 42.059 -0.099 0.000 0.896 100 L HN 0.135 8.254 8.230 -0.186 0.000 0.432 101 M N -0.800 118.430 119.600 -0.617 0.000 2.080 101 M HA -0.400 3.897 4.480 -0.304 0.000 0.260 101 M C 2.809 178.897 176.300 -0.352 0.000 1.068 101 M CA 4.329 59.320 55.300 -0.515 0.000 1.109 101 M CB 0.175 32.369 32.600 -0.677 0.000 1.342 101 M HN -0.084 7.744 8.290 -0.758 0.007 0.405 102 L N -1.830 119.105 121.223 -0.480 0.000 2.056 102 L HA -0.419 3.707 4.340 -0.356 0.000 0.207 102 L C 2.407 179.102 176.870 -0.292 0.000 1.078 102 L CA 3.102 57.709 54.840 -0.388 0.000 0.749 102 L CB -0.820 40.978 42.059 -0.434 0.000 0.901 102 L HN -0.415 7.436 8.230 -0.631 0.000 0.433 103 Q N -0.942 118.701 119.800 -0.260 0.000 2.084 103 Q HA -0.414 3.659 4.340 -0.445 0.000 0.202 103 Q C 2.836 178.634 176.000 -0.337 0.000 0.978 103 Q CA 3.626 59.240 55.803 -0.315 0.000 0.844 103 Q CB -0.121 28.556 28.738 -0.103 0.000 0.898 103 Q HN 0.207 8.327 8.270 -0.250 0.000 0.426 104 S N -0.134 115.542 115.700 -0.040 0.000 2.387 104 S HA -0.260 4.377 4.470 0.278 0.000 0.226 104 S C 1.616 176.210 174.600 -0.011 0.000 1.026 104 S CA 2.986 61.265 58.200 0.133 0.000 0.972 104 S CB -0.928 62.492 63.200 0.367 0.000 0.814 104 S HN 0.049 8.335 8.310 -0.035 0.003 0.477 105 A N 2.468 125.231 122.820 -0.095 0.000 1.851 105 A HA -0.355 3.905 4.320 -0.099 0.000 0.216 105 A C 1.899 179.410 177.584 -0.123 0.000 1.195 105 A CA 3.236 55.202 52.037 -0.118 0.000 0.622 105 A CB -0.916 17.991 19.000 -0.156 0.000 0.831 105 A HN 0.262 8.268 8.150 -0.117 0.073 0.444 106 Q N -2.508 117.179 119.800 -0.189 0.000 2.124 106 Q HA -0.445 3.830 4.340 -0.108 0.000 0.202 106 Q C 2.087 178.033 176.000 -0.089 0.000 0.977 106 Q CA 2.912 58.617 55.803 -0.165 0.000 0.850 106 Q CB -0.481 28.123 28.738 -0.223 0.000 0.901 106 Q HN -0.066 8.060 8.270 -0.240 0.000 0.429 107 H N 1.011 120.063 119.070 -0.030 0.000 2.319 107 H HA -0.171 4.375 4.556 -0.017 0.000 0.299 107 H C 2.816 178.122 175.328 -0.036 0.000 1.092 107 H CA 2.344 58.379 56.048 -0.021 0.000 1.302 107 H CB -0.212 29.548 29.762 -0.004 0.000 1.373 107 H HN -0.488 7.562 8.280 -0.372 0.006 0.497 108 I N -0.031 120.582 120.570 0.072 0.000 2.179 108 I HA -0.620 3.542 4.170 -0.014 0.000 0.242 108 I C 1.743 177.850 176.117 -0.017 0.000 1.088 108 I CA 4.703 65.996 61.300 -0.011 0.000 1.357 108 I CB -0.463 37.490 38.000 -0.077 0.000 1.051 108 I HN 0.403 8.541 8.210 0.061 0.108 0.409 109 A N -0.182 122.623 122.820 -0.025 0.000 1.873 109 A HA -0.499 3.846 4.320 -0.034 -0.045 0.218 109 A C 1.952 179.532 177.584 -0.006 0.000 1.193 109 A CA 3.669 55.690 52.037 -0.027 0.000 0.629 109 A CB -1.019 17.955 19.000 -0.042 0.000 0.826 109 A HN 0.485 8.614 8.150 -0.036 0.000 0.447 110 D N -2.891 117.517 120.400 0.014 0.000 2.117 110 D HA -0.256 4.396 4.640 0.020 0.000 0.197 110 D C 2.319 178.630 176.300 0.019 0.000 0.987 110 D CA 2.672 56.688 54.000 0.027 0.000 0.829 110 D CB -0.500 40.336 40.800 0.059 0.000 0.961 110 D HN 0.111 8.383 8.370 0.020 0.110 0.460 111 E N -1.797 118.413 120.200 0.016 0.000 2.072 111 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 111 E C 1.988 178.582 176.600 -0.011 0.000 0.985 111 E CA 2.008 58.407 56.400 -0.001 0.000 0.801 111 E CB 0.686 30.381 29.700 -0.008 0.000 0.750 111 E HN -0.192 8.097 8.360 0.028 0.087 0.452 112 V N -7.369 112.535 119.914 -0.016 0.000 3.621 112 V HA 0.242 4.348 4.120 -0.023 0.000 0.285 112 V C 0.743 176.830 176.094 -0.011 0.000 1.346 112 V CA -0.639 61.648 62.300 -0.022 0.000 1.104 112 V CB 0.136 31.939 31.823 -0.034 0.000 0.913 112 V HN -0.028 8.047 8.190 -0.015 0.106 0.432 113 G N -0.195 108.603 108.800 -0.002 0.000 2.160 113 G HA2 -0.353 3.606 3.960 0.017 0.000 0.251 113 G HA3 -0.353 3.619 3.960 0.020 0.000 0.251 113 G C -0.031 174.875 174.900 0.009 0.000 1.008 113 G CA 0.575 45.682 45.100 0.013 0.000 0.724 113 G HN 0.083 8.130 8.290 -0.002 0.242 0.514 114 G N -1.961 106.830 108.800 -0.015 0.000 2.588 114 G HA2 0.291 4.229 3.960 -0.037 0.000 0.278 114 G HA3 0.291 4.226 3.960 -0.043 0.000 0.278 114 G C -1.404 173.455 174.900 -0.068 0.000 1.307 114 G CA -0.999 44.077 45.100 -0.040 0.000 1.016 114 G HN -0.322 7.841 8.290 -0.017 0.116 0.503 115 V N -0.211 119.639 119.914 -0.106 0.000 2.638 115 V HA 0.251 4.311 4.120 -0.099 0.000 0.306 115 V C -0.607 175.433 176.094 -0.091 0.000 1.052 115 V CA -1.468 60.756 62.300 -0.127 0.000 0.885 115 V CB 4.147 35.825 31.823 -0.242 0.000 0.999 115 V HN 0.037 8.024 8.190 -0.101 0.143 0.424 116 V N 6.753 126.622 119.914 -0.076 0.000 2.572 116 V HA -0.166 3.912 4.120 -0.070 0.000 0.291 116 V C -0.745 175.319 176.094 -0.050 0.000 1.039 116 V CA 1.141 63.400 62.300 -0.068 0.000 1.055 116 V CB -0.320 31.456 31.823 -0.077 0.000 0.969 116 V HN 0.357 8.503 8.190 -0.072 0.000 0.482 117 L N 5.627 126.828 121.223 -0.036 0.000 2.350 117 L HA 0.696 5.167 4.340 -0.000 -0.131 0.260 117 L C -0.830 176.053 176.870 0.022 0.000 1.015 117 L CA -2.110 52.727 54.840 -0.005 0.000 0.821 117 L CB 3.703 45.761 42.059 -0.002 0.000 1.370 117 L HN 0.890 8.992 8.230 -0.042 0.102 0.416 118 D N -0.089 120.355 120.400 0.074 0.000 2.478 118 D HA 0.223 4.953 4.640 0.149 0.000 0.274 118 D C 1.411 177.808 176.300 0.162 0.000 1.234 118 D CA -1.403 52.700 54.000 0.171 0.000 1.069 118 D CB 0.903 41.854 40.800 0.252 0.000 1.113 118 D HN 0.305 8.609 8.370 0.067 0.106 0.571 119 D N -2.044 118.512 120.400 0.259 0.000 2.144 119 D HA -0.175 4.735 4.640 0.140 -0.186 0.199 119 D C 1.641 178.000 176.300 0.098 0.000 0.984 119 D CA 2.830 56.933 54.000 0.172 0.000 0.834 119 D CB -0.192 40.731 40.800 0.204 0.000 0.955 119 D HN 0.415 9.063 8.370 0.463 0.000 0.465 120 Q N -3.366 116.485 119.800 0.085 0.000 2.431 120 Q HA -0.130 4.231 4.340 0.036 0.000 0.210 120 Q C -0.704 175.318 176.000 0.037 0.000 0.958 120 Q CA 0.239 56.069 55.803 0.045 0.000 0.957 120 Q CB -0.751 28.005 28.738 0.030 0.000 1.007 120 Q HN -0.076 8.430 8.270 0.107 -0.171 0.511 121 R N -5.753 114.775 120.500 0.047 0.000 3.525 121 R HA -0.485 3.923 4.340 0.035 -0.047 0.276 121 R C -1.015 175.298 176.300 0.022 0.000 1.116 121 R CA 1.263 57.382 56.100 0.032 0.000 0.745 121 R CB -3.203 27.112 30.300 0.024 0.000 1.185 121 R HN -0.283 7.787 8.270 0.065 0.239 0.454 122 R N -2.763 117.756 120.500 0.032 0.000 2.664 122 R HA 0.291 4.638 4.340 0.013 0.000 0.286 122 R C -0.132 176.183 176.300 0.025 0.000 0.967 122 R CA -2.103 54.011 56.100 0.024 0.000 0.933 122 R CB 2.482 32.799 30.300 0.028 0.000 1.146 122 R HN 0.326 9.235 8.270 0.050 -0.610 0.468 123 M N 2.607 122.216 119.600 0.014 0.000 2.261 123 M HA -0.297 4.180 4.480 -0.005 0.000 0.350 123 M C 0.193 176.509 176.300 0.027 0.000 1.343 123 M CA 1.725 57.031 55.300 0.009 0.000 1.003 123 M CB 0.058 32.663 32.600 0.007 0.000 1.848 123 M HN 0.396 8.693 8.290 0.012 0.000 0.456 124 M N 3.486 123.101 119.600 0.025 0.000 2.248 124 M HA -0.080 4.450 4.480 0.084 0.000 0.345 124 M C -0.305 176.022 176.300 0.046 0.000 1.243 124 M CA 0.172 55.502 55.300 0.049 0.000 1.090 124 M CB -0.555 32.060 32.600 0.025 0.000 1.683 124 M HN -0.113 8.180 8.290 0.006 0.000 0.450 125 T N -0.089 114.504 114.554 0.065 0.000 2.906 125 T HA 0.510 4.882 4.350 0.038 0.000 0.295 125 T C -1.281 173.457 174.700 0.063 0.000 1.061 125 T CA -3.255 58.875 62.100 0.050 0.000 1.000 125 T CB 0.932 69.824 68.868 0.039 0.000 1.103 125 T HN -0.286 8.010 8.240 0.092 0.000 0.486 126 P HA -0.352 4.108 4.420 0.066 0.000 0.217 126 P C 1.770 179.104 177.300 0.057 0.000 1.158 126 P CA 2.840 65.973 63.100 0.054 0.000 0.887 126 P CB 0.161 31.882 31.700 0.035 0.000 0.792 127 Q N -3.417 116.408 119.800 0.041 0.000 2.084 127 Q HA -0.291 4.060 4.340 0.019 0.000 0.202 127 Q C 2.573 178.596 176.000 0.038 0.000 0.978 127 Q CA 3.636 59.456 55.803 0.027 0.000 0.844 127 Q CB -0.572 28.173 28.738 0.012 0.000 0.898 127 Q HN 0.598 8.885 8.270 0.034 0.004 0.426 128 K N -0.015 120.424 120.400 0.065 0.000 2.097 128 K HA -0.252 4.261 4.320 0.006 -0.189 0.206 128 K C 2.511 179.247 176.600 0.226 0.000 1.049 128 K CA 3.000 59.345 56.287 0.095 0.000 0.933 128 K CB -0.233 32.355 32.500 0.147 0.000 0.717 128 K HN -0.474 7.731 8.250 0.065 0.084 0.442 129 L N -2.145 119.228 121.223 0.251 0.000 2.042 129 L HA -0.406 4.275 4.340 0.567 0.000 0.210 129 L C 2.102 179.106 176.870 0.222 0.000 1.076 129 L CA 3.421 58.476 54.840 0.360 0.000 0.749 129 L CB -0.525 41.696 42.059 0.269 0.000 0.893 129 L HN -0.236 8.101 8.230 0.178 0.000 0.432 130 R N -2.073 118.481 120.500 0.090 0.000 2.092 130 R HA -0.380 3.925 4.340 -0.057 0.000 0.231 130 R C 2.355 178.635 176.300 -0.034 0.000 1.119 130 R CA 3.779 59.874 56.100 -0.008 0.000 0.970 130 R CB -0.350 29.942 30.300 -0.013 0.000 0.864 130 R HN -0.469 7.763 8.270 0.089 0.091 0.440 131 E N 0.544 120.722 120.200 -0.038 0.000 2.058 131 E HA -0.301 4.123 4.350 -0.110 -0.141 0.194 131 E C 2.630 179.135 176.600 -0.157 0.000 0.997 131 E CA 3.140 59.459 56.400 -0.135 0.000 0.801 131 E CB -0.189 29.372 29.700 -0.230 0.000 0.746 131 E HN -0.424 7.827 8.360 -0.004 0.107 0.450 132 Y N -1.623 118.681 120.300 0.008 0.000 2.181 132 Y HA -0.434 4.144 4.550 0.048 0.000 0.288 132 Y C 2.622 178.456 175.900 -0.110 0.000 1.146 132 Y CA 3.952 62.071 58.100 0.030 0.000 1.164 132 Y CB -0.410 38.179 38.460 0.215 0.000 0.982 132 Y HN -0.380 7.937 8.280 0.062 0.000 0.515 133 Q N -2.096 117.632 119.800 -0.119 0.000 2.084 133 Q HA -0.378 3.722 4.340 -0.401 0.000 0.202 133 Q C 2.662 178.581 176.000 -0.134 0.000 0.978 133 Q CA 3.080 58.712 55.803 -0.284 0.000 0.844 133 Q CB -0.792 27.737 28.738 -0.348 0.000 0.898 133 Q HN -0.615 7.521 8.270 -0.077 0.088 0.426 134 D N 0.643 120.987 120.400 -0.093 0.000 2.117 134 D HA -0.235 4.364 4.640 -0.067 0.000 0.197 134 D C 2.510 178.782 176.300 -0.046 0.000 0.987 134 D CA 3.362 57.321 54.000 -0.068 0.000 0.829 134 D CB -0.441 40.320 40.800 -0.066 0.000 0.961 134 D HN -0.056 8.164 8.370 -0.092 0.096 0.460 135 I N -0.174 120.377 120.570 -0.032 0.000 2.226 135 I HA -0.449 3.927 4.170 -0.009 -0.211 0.245 135 I C 2.144 178.271 176.117 0.016 0.000 1.100 135 I CA 3.800 65.101 61.300 0.001 0.000 1.374 135 I CB -0.054 37.968 38.000 0.036 0.000 1.057 135 I HN -0.464 7.631 8.210 -0.041 0.091 0.413 136 I N -0.883 119.694 120.570 0.012 0.000 2.226 136 I HA -0.599 3.595 4.170 0.041 0.000 0.245 136 I C 1.760 177.871 176.117 -0.010 0.000 1.100 136 I CA 4.045 65.351 61.300 0.009 0.000 1.374 136 I CB -0.530 37.456 38.000 -0.023 0.000 1.057 136 I HN -0.304 7.830 8.210 0.002 0.077 0.413 137 R N -1.846 118.635 120.500 -0.032 0.000 2.096 137 R HA -0.389 3.933 4.340 -0.030 0.000 0.235 137 R C 2.683 178.973 176.300 -0.016 0.000 1.127 137 R CA 2.702 58.784 56.100 -0.030 0.000 0.968 137 R CB -0.804 29.472 30.300 -0.041 0.000 0.861 137 R HN -0.105 8.049 8.270 -0.047 0.088 0.440 138 E N -1.091 119.102 120.200 -0.011 0.000 2.085 138 E HA -0.262 4.154 4.350 -0.008 -0.071 0.194 138 E C 2.630 179.232 176.600 0.003 0.000 0.994 138 E CA 2.938 59.336 56.400 -0.005 0.000 0.801 138 E CB -0.209 29.489 29.700 -0.003 0.000 0.743 138 E HN -0.523 7.724 8.360 -0.014 0.104 0.453 139 V N -1.218 118.702 119.914 0.011 0.000 2.591 139 V HA -0.255 4.123 4.120 0.019 -0.246 0.249 139 V C 1.764 177.866 176.094 0.013 0.000 1.053 139 V CA 2.782 65.094 62.300 0.019 0.000 1.068 139 V CB -0.439 31.404 31.823 0.034 0.000 0.689 139 V HN -0.727 7.378 8.190 0.012 0.093 0.462 140 K N 0.111 120.515 120.400 0.006 0.000 2.063 140 K HA -0.300 4.164 4.320 0.004 -0.141 0.208 140 K C 2.042 178.641 176.600 -0.001 0.000 1.048 140 K CA 3.452 59.739 56.287 0.001 0.000 0.928 140 K CB -0.291 32.203 32.500 -0.008 0.000 0.713 140 K HN -0.512 7.652 8.250 0.003 0.088 0.442 141 D N -2.542 117.857 120.400 -0.003 0.000 2.218 141 D HA -0.248 4.288 4.640 -0.005 0.101 0.204 141 D C 0.982 177.282 176.300 0.001 0.000 0.976 141 D CA 2.566 56.564 54.000 -0.003 0.000 0.853 141 D CB -0.812 39.985 40.800 -0.005 0.000 0.939 141 D HN -0.510 7.858 8.370 -0.004 0.000 0.481 142 A N 0.221 123.044 122.820 0.005 0.000 1.877 142 A HA -0.258 4.066 4.320 0.006 0.000 0.216 142 A C 0.768 178.357 177.584 0.008 0.000 1.186 142 A CA 2.430 54.471 52.037 0.008 0.000 0.620 142 A CB 0.088 19.095 19.000 0.012 0.000 0.822 142 A HN -0.343 7.679 8.150 0.006 0.132 0.443 143 N N -2.784 115.921 118.700 0.009 0.000 2.236 143 N HA 0.012 4.758 4.740 0.010 0.000 0.196 143 N C -0.905 174.608 175.510 0.004 0.000 1.114 143 N CA -0.024 53.031 53.050 0.009 0.000 0.859 143 N CB 0.694 39.189 38.487 0.014 0.000 0.982 143 N HN -0.473 7.913 8.380 0.010 0.000 0.493 144 A N 0.000 122.820 122.820 0.001 0.000 2.254 144 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 144 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 144 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 144 A HN 0.000 7.900 8.150 0.002 0.251 0.486