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 1xjs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSFNANLDTL YRQVIMDHYK NPRNKGVLND SIVVDMNNPT CGDRIRLTMK DATA SEQUENCE LDGDIVEDAK FEGEGCSISM ASASMMTQAI KGKDIETALS MSKIFSDMMQ DATA SEQUENCE GKEYDDSIDL GDIEALQGVS KFPARIKCAT LSWKALEKGV AKEEGGN 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 4.492 4.480 0.019 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 S N 0.543 116.239 115.700 -0.007 0.000 2.438 2 S HA 0.157 4.537 4.470 -0.151 0.000 0.220 2 S C -0.293 174.144 174.600 -0.271 0.000 1.045 2 S CA 0.823 58.976 58.200 -0.080 0.000 0.940 2 S CB 0.720 63.981 63.200 0.102 0.000 0.863 2 S HN 0.050 8.387 8.310 0.045 0.000 0.539 3 F N 1.274 121.227 119.950 0.004 0.000 2.518 3 F HA 0.114 4.644 4.527 0.005 0.000 0.323 3 F C -1.410 174.393 175.800 0.006 0.000 1.129 3 F CA -0.284 57.718 58.000 0.003 0.000 0.920 3 F CB 1.410 40.409 39.000 -0.002 0.000 1.160 3 F HN -0.481 7.962 8.300 0.239 0.000 0.440 4 N N 4.158 122.947 118.700 0.149 0.000 2.455 4 N HA 0.014 4.817 4.740 0.105 0.000 0.285 4 N C -0.455 175.106 175.510 0.086 0.000 1.080 4 N CA -0.039 53.071 53.050 0.099 0.000 0.932 4 N CB 2.437 40.961 38.487 0.061 0.000 1.610 4 N HN 0.085 8.532 8.380 0.112 0.000 0.493 5 A N 5.318 128.180 122.820 0.071 0.000 2.310 5 A HA 0.125 4.477 4.320 0.054 0.000 0.230 5 A C -0.222 177.389 177.584 0.045 0.000 1.294 5 A CA 0.125 52.192 52.037 0.051 0.000 0.898 5 A CB -0.509 18.511 19.000 0.034 0.000 0.917 5 A HN 0.523 8.712 8.150 0.066 0.000 0.491 6 N N -1.166 117.566 118.700 0.053 0.000 2.043 6 N HA -0.253 4.509 4.740 0.038 0.000 0.193 6 N C 0.734 176.287 175.510 0.071 0.000 1.037 6 N CA 3.133 56.214 53.050 0.052 0.000 0.851 6 N CB 0.200 38.720 38.487 0.055 0.000 1.027 6 N HN -0.353 8.088 8.380 0.057 -0.027 0.422 7 L N -5.628 115.658 121.223 0.106 0.000 2.758 7 L HA 0.177 4.606 4.340 0.148 0.000 0.234 7 L C 0.181 177.207 176.870 0.260 0.000 1.049 7 L CA 1.274 56.218 54.840 0.173 0.000 0.908 7 L CB 1.631 43.801 42.059 0.185 0.000 1.362 7 L HN -0.508 7.782 8.230 0.101 0.000 0.499 8 D N 0.240 120.755 120.400 0.191 0.000 2.087 8 D HA -0.348 4.533 4.640 0.401 0.000 0.192 8 D C 1.701 177.846 176.300 -0.259 0.000 0.993 8 D CA 4.353 58.407 54.000 0.090 0.000 0.828 8 D CB 0.063 40.904 40.800 0.067 0.000 0.968 8 D HN 0.357 8.813 8.370 0.143 0.000 0.448 9 T N 0.757 115.249 114.554 -0.104 0.000 2.951 9 T HA -0.217 4.025 4.350 -0.181 0.000 0.268 9 T C 1.717 176.346 174.700 -0.118 0.000 1.073 9 T CA 4.291 66.318 62.100 -0.123 0.000 1.134 9 T CB -0.268 68.579 68.868 -0.036 0.000 0.884 9 T HN 0.150 8.381 8.240 -0.015 0.000 0.479 10 L N 2.265 123.459 121.223 -0.048 0.000 2.023 10 L HA -0.140 4.197 4.340 -0.003 0.000 0.205 10 L C 1.190 178.071 176.870 0.018 0.000 1.073 10 L CA 2.519 57.363 54.840 0.007 0.000 0.745 10 L CB -0.359 41.735 42.059 0.059 0.000 0.900 10 L HN -0.472 7.618 8.230 -0.009 0.134 0.435 11 Y N -3.437 116.870 120.300 0.013 0.000 2.439 11 Y HA -0.358 4.195 4.550 0.006 0.000 0.292 11 Y C 1.334 177.240 175.900 0.011 0.000 1.130 11 Y CA 1.379 59.483 58.100 0.008 0.000 1.254 11 Y CB -0.925 37.537 38.460 0.003 0.000 1.000 11 Y HN 0.424 8.806 8.280 0.170 0.000 0.554 12 R N 0.539 120.643 120.500 -0.660 0.000 2.083 12 R HA -0.442 3.591 4.340 -0.511 0.000 0.237 12 R C 2.313 178.520 176.300 -0.155 0.000 1.137 12 R CA 3.149 58.966 56.100 -0.471 0.000 0.951 12 R CB -0.789 29.262 30.300 -0.416 0.000 0.851 12 R HN -0.082 7.629 8.270 -0.775 0.093 0.434 13 Q N -1.225 118.517 119.800 -0.097 0.000 2.119 13 Q HA -0.277 4.054 4.340 -0.014 0.000 0.201 13 Q C 2.631 178.646 176.000 0.025 0.000 0.972 13 Q CA 3.121 58.911 55.803 -0.021 0.000 0.847 13 Q CB 0.022 28.753 28.738 -0.012 0.000 0.903 13 Q HN -0.365 7.830 8.270 -0.125 0.000 0.433 14 V N 0.965 120.902 119.914 0.039 0.000 2.295 14 V HA -0.421 3.739 4.120 0.066 0.000 0.246 14 V C 2.211 178.367 176.094 0.103 0.000 1.049 14 V CA 4.832 67.177 62.300 0.074 0.000 1.024 14 V CB -0.232 31.644 31.823 0.088 0.000 0.648 14 V HN -0.082 8.036 8.190 0.023 0.086 0.447 15 I N -0.881 119.753 120.570 0.107 0.000 2.500 15 I HA -0.451 3.796 4.170 0.129 0.000 0.252 15 I C 1.197 177.417 176.117 0.171 0.000 1.142 15 I CA 2.625 64.004 61.300 0.132 0.000 1.451 15 I CB 0.101 38.177 38.000 0.126 0.000 1.093 15 I HN 0.067 8.229 8.210 0.094 0.105 0.430 16 M N -0.276 119.391 119.600 0.113 0.000 2.132 16 M HA -0.484 4.093 4.480 0.163 0.000 0.263 16 M C 1.857 178.260 176.300 0.172 0.000 1.065 16 M CA 4.410 59.790 55.300 0.133 0.000 1.122 16 M CB -0.169 32.469 32.600 0.062 0.000 1.365 16 M HN -0.182 8.146 8.290 0.064 0.000 0.411 17 D N -0.700 119.778 120.400 0.130 0.000 2.178 17 D HA -0.317 4.373 4.640 0.084 0.000 0.201 17 D C 2.115 178.492 176.300 0.130 0.000 0.980 17 D CA 3.710 57.775 54.000 0.107 0.000 0.842 17 D CB 0.181 41.029 40.800 0.079 0.000 0.948 17 D HN 0.038 8.472 8.370 0.107 0.000 0.472 18 H N -1.136 117.986 119.070 0.086 0.000 2.495 18 H HA -0.246 4.350 4.556 0.066 0.000 0.287 18 H C 0.795 176.203 175.328 0.134 0.000 1.033 18 H CA 3.347 59.450 56.048 0.092 0.000 1.307 18 H CB 0.396 30.209 29.762 0.086 0.000 1.401 18 H HN -0.668 7.672 8.280 0.270 0.102 0.555 19 Y N -1.347 119.020 120.300 0.112 0.000 2.397 19 Y HA -0.127 4.469 4.550 0.076 0.000 0.292 19 Y C 0.973 176.884 175.900 0.018 0.000 1.115 19 Y CA 2.111 60.251 58.100 0.068 0.000 1.208 19 Y CB 0.251 38.756 38.460 0.075 0.000 1.046 19 Y HN -0.814 7.499 8.280 0.342 0.173 0.552 20 K N -2.162 118.233 120.400 -0.009 0.000 2.283 20 K HA -0.190 4.037 4.320 -0.154 0.000 0.202 20 K C -0.050 176.472 176.600 -0.131 0.000 1.048 20 K CA 1.269 57.504 56.287 -0.086 0.000 0.948 20 K CB 0.215 32.717 32.500 0.002 0.000 0.742 20 K HN -0.407 7.828 8.250 0.120 0.087 0.458 21 N N -0.408 118.214 118.700 -0.130 0.000 2.804 21 N HA 0.378 5.039 4.740 -0.132 0.000 0.251 21 N C -2.559 172.823 175.510 -0.213 0.000 1.250 21 N CA -2.032 50.931 53.050 -0.145 0.000 0.820 21 N CB 1.250 39.678 38.487 -0.099 0.000 1.156 21 N HN -0.691 7.495 8.380 -0.098 0.135 0.512 22 P HA 0.176 4.631 4.420 -0.145 -0.121 0.241 22 P C -1.342 175.897 177.300 -0.101 0.000 1.760 22 P CA -0.244 62.760 63.100 -0.161 0.000 1.081 22 P CB -1.340 30.255 31.700 -0.174 0.000 1.975 23 R N 1.967 122.387 120.500 -0.134 0.000 2.532 23 R HA 0.244 4.578 4.340 -0.010 0.000 0.297 23 R C -2.117 174.254 176.300 0.118 0.000 0.984 23 R CA -0.735 55.349 56.100 -0.027 0.000 0.884 23 R CB 2.425 32.707 30.300 -0.029 0.000 1.182 23 R HN 0.208 8.250 8.270 -0.288 0.055 0.442 24 N N 0.846 119.651 118.700 0.174 0.000 2.935 24 N HA -0.054 5.029 4.740 0.572 0.000 0.248 24 N C -1.631 173.966 175.510 0.143 0.000 1.276 24 N CA -0.051 53.213 53.050 0.356 0.000 0.906 24 N CB 2.474 41.283 38.487 0.537 0.000 1.564 24 N HN -0.141 8.288 8.380 0.081 0.000 0.500 25 K N 3.187 123.667 120.400 0.132 0.000 6.195 25 K HA -0.366 4.084 4.320 0.075 -0.085 0.682 25 K C -2.423 174.145 176.600 -0.053 0.000 1.565 25 K CA 1.099 57.416 56.287 0.050 0.000 1.637 25 K CB -0.952 31.589 32.500 0.068 0.000 1.930 25 K HN 0.554 8.970 8.250 0.276 0.000 0.344 26 G N 0.775 109.507 108.800 -0.113 0.000 2.677 26 G HA2 0.172 4.081 3.960 -0.086 0.000 0.291 26 G HA3 0.172 4.011 3.960 -0.201 0.000 0.291 26 G C -3.427 171.412 174.900 -0.102 0.000 1.435 26 G CA -0.271 44.750 45.100 -0.132 0.000 0.826 26 G HN -0.001 8.211 8.290 -0.101 0.017 0.491 27 V N -0.790 119.079 119.914 -0.076 0.000 2.524 27 V HA 0.218 4.312 4.120 -0.043 0.000 0.297 27 V C -1.363 174.703 176.094 -0.046 0.000 1.035 27 V CA -1.029 61.242 62.300 -0.048 0.000 0.867 27 V CB 2.986 34.793 31.823 -0.026 0.000 1.004 27 V HN 0.090 8.235 8.190 -0.075 0.000 0.426 28 L N 8.191 129.389 121.223 -0.041 0.000 2.324 28 L HA 0.280 4.600 4.340 -0.034 0.000 0.274 28 L C -1.704 175.156 176.870 -0.018 0.000 1.012 28 L CA -1.351 53.470 54.840 -0.032 0.000 0.859 28 L CB 1.262 43.299 42.059 -0.037 0.000 1.224 28 L HN 0.716 8.924 8.230 -0.037 0.000 0.429 29 N N 6.066 124.757 118.700 -0.015 0.000 2.415 29 N HA 0.061 4.797 4.740 -0.007 0.000 0.246 29 N C -1.111 174.394 175.510 -0.007 0.000 1.078 29 N CA 1.062 54.107 53.050 -0.009 0.000 0.942 29 N CB 0.395 38.877 38.487 -0.008 0.000 1.140 29 N HN 0.349 8.719 8.380 -0.018 0.000 0.501 30 D N 4.582 124.979 120.400 -0.005 0.000 2.617 30 D HA 0.199 4.837 4.640 -0.004 0.000 0.124 30 D C -0.156 176.143 176.300 -0.001 0.000 1.490 30 D CA 1.086 55.084 54.000 -0.003 0.000 1.487 30 D CB 1.773 42.571 40.800 -0.003 0.000 1.992 30 D HN -0.114 8.254 8.370 -0.003 0.000 0.237 31 S N 0.005 115.706 115.700 0.001 0.000 2.998 31 S HA 0.259 4.730 4.470 0.002 0.000 0.208 31 S C 0.311 174.913 174.600 0.003 0.000 0.876 31 S CA 1.064 59.266 58.200 0.003 0.000 0.836 31 S CB 2.227 65.430 63.200 0.004 0.000 0.817 31 S HN -0.124 8.187 8.310 0.001 0.000 0.631 32 I N -0.925 119.648 120.570 0.006 0.000 2.354 32 I HA 0.312 4.485 4.170 0.005 0.000 0.292 32 I C -2.067 174.055 176.117 0.009 0.000 0.989 32 I CA -0.508 60.797 61.300 0.007 0.000 1.188 32 I CB 1.649 39.654 38.000 0.009 0.000 1.342 32 I HN -0.669 7.545 8.210 0.007 0.000 0.457 33 V N 6.639 126.557 119.914 0.007 0.000 2.357 33 V HA 0.408 4.669 4.120 0.012 -0.135 0.281 33 V C -1.000 175.099 176.094 0.009 0.000 1.015 33 V CA -1.230 61.075 62.300 0.008 0.000 0.827 33 V CB 0.429 32.255 31.823 0.005 0.000 1.018 33 V HN 0.372 8.565 8.190 0.005 0.000 0.432 34 V N 9.755 129.677 119.914 0.014 0.000 2.447 34 V HA 0.247 4.370 4.120 0.006 0.000 0.292 34 V C -2.105 174.000 176.094 0.018 0.000 1.021 34 V CA -0.859 61.447 62.300 0.011 0.000 0.850 34 V CB 2.914 34.741 31.823 0.007 0.000 1.005 34 V HN 0.910 9.112 8.190 0.020 0.000 0.426 35 D N 5.349 125.757 120.400 0.014 0.000 2.269 35 D HA 0.818 5.684 4.640 0.029 -0.208 0.244 35 D C -1.096 175.211 176.300 0.013 0.000 0.992 35 D CA -1.875 52.137 54.000 0.020 0.000 0.894 35 D CB 2.860 43.672 40.800 0.020 0.000 1.248 35 D HN 0.131 8.506 8.370 0.009 0.000 0.468 36 M N 0.735 120.346 119.600 0.017 0.000 2.224 36 M HA 0.286 4.768 4.480 0.004 0.000 0.281 36 M C -2.231 174.078 176.300 0.014 0.000 1.025 36 M CA -1.076 54.231 55.300 0.011 0.000 0.954 36 M CB 3.495 36.100 32.600 0.009 0.000 1.639 36 M HN 0.477 8.672 8.290 0.025 0.110 0.461 37 N N 6.448 125.154 118.700 0.009 0.000 2.430 37 N HA 0.371 5.268 4.740 0.014 -0.148 0.298 37 N C -1.317 174.198 175.510 0.009 0.000 1.130 37 N CA -0.595 52.462 53.050 0.010 0.000 0.894 37 N CB 2.880 41.372 38.487 0.008 0.000 1.209 37 N HN 0.220 8.603 8.380 0.005 0.000 0.503 38 N N 1.430 120.136 118.700 0.010 0.000 2.851 38 N HA 0.465 5.210 4.740 0.008 0.000 0.248 38 N C -1.998 173.516 175.510 0.007 0.000 1.221 38 N CA -2.648 50.408 53.050 0.009 0.000 0.847 38 N CB 1.401 39.895 38.487 0.012 0.000 1.150 38 N HN 0.735 9.009 8.380 0.011 0.112 0.507 39 P HA 0.063 4.486 4.420 0.004 0.000 0.231 39 P C 0.171 177.473 177.300 0.003 0.000 1.158 39 P CA 1.528 64.630 63.100 0.004 0.000 0.763 39 P CB 0.223 31.924 31.700 0.003 0.000 0.805 40 T N -0.737 113.820 114.554 0.004 0.000 2.939 40 T HA -0.074 4.277 4.350 0.002 0.000 0.254 40 T C 0.772 175.473 174.700 0.002 0.000 1.041 40 T CA 3.139 65.241 62.100 0.003 0.000 1.142 40 T CB 0.259 69.130 68.868 0.005 0.000 0.874 40 T HN -0.257 8.063 8.240 0.005 -0.077 0.452 41 C N 0.601 119.902 119.300 0.002 0.000 2.674 41 C HA 0.159 4.616 4.460 -0.004 0.000 0.276 41 C C 0.729 175.718 174.990 -0.001 0.000 1.300 41 C CA -0.843 58.174 59.018 -0.001 0.000 1.732 41 C CB 2.136 29.876 27.740 -0.001 0.000 2.076 41 C HN -0.262 8.142 8.230 0.004 -0.171 0.548 42 G N 1.322 110.123 108.800 0.002 0.000 2.184 42 G HA2 -0.286 3.677 3.960 0.005 0.000 0.206 42 G HA3 -0.286 3.675 3.960 0.002 0.000 0.206 42 G C -0.857 174.047 174.900 0.007 0.000 0.995 42 G CA -0.244 44.858 45.100 0.004 0.000 0.651 42 G HN 0.319 8.496 8.290 0.004 0.115 0.511 43 D N 1.288 121.692 120.400 0.007 0.000 2.372 43 D HA 0.083 4.848 4.640 0.010 -0.119 0.243 43 D C -1.229 175.080 176.300 0.015 0.000 1.121 43 D CA 1.381 55.387 54.000 0.010 0.000 0.898 43 D CB 0.717 41.523 40.800 0.009 0.000 1.202 43 D HN -0.595 7.719 8.370 0.005 0.059 0.428 44 R N 2.457 122.971 120.500 0.022 0.000 2.549 44 R HA 0.492 5.016 4.340 0.023 -0.170 0.291 44 R C -2.177 174.147 176.300 0.039 0.000 1.164 44 R CA -0.220 55.896 56.100 0.026 0.000 0.973 44 R CB 3.414 33.729 30.300 0.024 0.000 1.210 44 R HN 1.021 9.193 8.270 0.024 0.113 0.422 45 I N 8.219 128.814 120.570 0.042 0.000 2.411 45 I HA 0.506 4.873 4.170 0.080 -0.149 0.284 45 I C -1.217 174.937 176.117 0.062 0.000 1.012 45 I CA -1.276 60.062 61.300 0.064 0.000 1.119 45 I CB 2.317 40.355 38.000 0.062 0.000 1.261 45 I HN 1.048 9.169 8.210 0.034 0.110 0.448 46 R N 7.110 127.651 120.500 0.068 0.000 2.205 46 R HA 0.163 4.528 4.340 0.043 0.000 0.342 46 R C -1.720 174.624 176.300 0.074 0.000 1.058 46 R CA -1.018 55.115 56.100 0.054 0.000 0.904 46 R CB 0.562 30.883 30.300 0.035 0.000 1.089 46 R HN 0.812 8.999 8.270 0.076 0.129 0.471 47 L N 9.184 130.449 121.223 0.070 0.000 2.270 47 L HA 0.404 4.959 4.340 0.129 -0.137 0.286 47 L C -1.731 175.171 176.870 0.053 0.000 1.059 47 L CA -1.330 53.562 54.840 0.087 0.000 0.839 47 L CB 1.855 43.962 42.059 0.081 0.000 1.221 47 L HN 0.936 9.084 8.230 0.052 0.114 0.431 48 T N 7.488 122.068 114.554 0.042 0.000 2.893 48 T HA 0.614 5.162 4.350 0.019 -0.186 0.324 48 T C -0.585 174.126 174.700 0.018 0.000 1.082 48 T CA -1.775 60.336 62.100 0.018 0.000 0.983 48 T CB 0.283 69.151 68.868 -0.001 0.000 1.005 48 T HN 0.942 9.102 8.240 0.048 0.109 0.475 49 M N 6.147 125.761 119.600 0.023 0.000 2.654 49 M HA 0.323 4.926 4.480 0.027 -0.106 0.310 49 M C -2.007 174.302 176.300 0.014 0.000 1.211 49 M CA -0.636 54.679 55.300 0.025 0.000 0.947 49 M CB 4.287 36.908 32.600 0.035 0.000 1.647 49 M HN 0.561 8.864 8.290 0.022 0.000 0.481 50 K N 2.605 123.013 120.400 0.013 0.000 2.616 50 K HA 0.748 5.072 4.320 0.007 0.000 0.241 50 K C -1.463 175.144 176.600 0.011 0.000 0.961 50 K CA -1.398 54.894 56.287 0.008 0.000 0.942 50 K CB 2.124 34.625 32.500 0.003 0.000 1.153 50 K HN 0.700 8.850 8.250 0.018 0.110 0.452 51 L N 3.869 125.099 121.223 0.011 0.000 2.259 51 L HA 0.411 4.797 4.340 0.013 -0.039 0.288 51 L C -1.654 175.221 176.870 0.009 0.000 1.051 51 L CA -0.647 54.200 54.840 0.011 0.000 0.824 51 L CB 0.224 42.290 42.059 0.012 0.000 1.206 51 L HN -0.265 7.971 8.230 0.010 0.000 0.429 52 D N 4.135 124.540 120.400 0.008 0.000 2.622 52 D HA 0.127 4.770 4.640 0.005 0.000 0.262 52 D C -0.275 176.029 176.300 0.006 0.000 1.189 52 D CA -0.680 53.324 54.000 0.006 0.000 0.985 52 D CB 0.106 40.909 40.800 0.005 0.000 0.994 52 D HN 0.305 8.681 8.370 0.009 0.000 0.513 53 G N 3.533 112.337 108.800 0.007 0.000 1.732 53 G HA2 -0.180 3.784 3.960 0.006 0.000 0.054 53 G HA3 -0.180 3.784 3.960 0.007 0.000 0.054 53 G C -1.519 173.386 174.900 0.008 0.000 0.951 53 G CA 0.281 45.385 45.100 0.007 0.000 1.146 53 G HN -0.540 7.754 8.290 0.007 0.000 0.353 54 D N -0.350 120.055 120.400 0.009 0.000 2.651 54 D HA 0.257 4.903 4.640 0.010 0.000 0.280 54 D C -1.597 174.710 176.300 0.012 0.000 1.496 54 D CA -0.176 53.830 54.000 0.010 0.000 0.792 54 D CB 0.619 41.425 40.800 0.010 0.000 1.144 54 D HN -0.079 8.297 8.370 0.009 0.000 0.470 55 I N -6.363 114.215 120.570 0.013 0.000 3.690 55 I HA 0.227 4.406 4.170 0.016 0.000 0.280 55 I C -1.679 174.448 176.117 0.016 0.000 1.145 55 I CA -2.701 58.608 61.300 0.015 0.000 1.144 55 I CB 2.525 40.533 38.000 0.014 0.000 1.378 55 I HN -0.846 7.371 8.210 0.011 0.000 0.478 56 V N -0.424 119.501 119.914 0.019 0.000 2.407 56 V HA 0.062 4.194 4.120 0.020 0.000 0.291 56 V C -0.717 175.390 176.094 0.022 0.000 1.018 56 V CA -0.488 61.825 62.300 0.022 0.000 0.842 56 V CB 1.416 33.255 31.823 0.028 0.000 0.996 56 V HN -0.233 7.969 8.190 0.019 0.000 0.426 57 E N 5.203 125.414 120.200 0.018 0.000 2.075 57 E HA 0.058 4.418 4.350 0.015 0.000 0.190 57 E C -0.683 175.928 176.600 0.018 0.000 0.969 57 E CA 1.518 57.927 56.400 0.015 0.000 0.815 57 E CB 1.527 31.233 29.700 0.010 0.000 0.776 57 E HN 0.555 8.819 8.360 0.017 0.106 0.457 58 D N -4.808 115.604 120.400 0.019 0.000 2.643 58 D HA 0.169 4.827 4.640 0.030 0.000 0.283 58 D C -2.440 173.879 176.300 0.031 0.000 1.242 58 D CA -1.050 52.963 54.000 0.021 0.000 0.863 58 D CB 3.891 44.692 40.800 0.002 0.000 1.382 58 D HN -0.386 7.995 8.370 0.018 0.000 0.444 59 A N -0.949 121.891 122.820 0.034 0.000 2.532 59 A HA 0.228 4.739 4.320 0.041 -0.166 0.296 59 A C -1.768 175.808 177.584 -0.013 0.000 1.058 59 A CA -0.255 51.818 52.037 0.059 0.000 0.729 59 A CB 3.116 22.202 19.000 0.143 0.000 1.285 59 A HN 0.251 8.412 8.150 0.018 0.000 0.396 60 K N 2.630 122.992 120.400 -0.064 0.000 2.450 60 K HA 0.534 4.522 4.320 -0.553 0.000 0.257 60 K C -1.562 174.947 176.600 -0.152 0.000 0.953 60 K CA -1.981 54.149 56.287 -0.261 0.000 0.844 60 K CB 1.939 34.323 32.500 -0.192 0.000 1.103 60 K HN 0.820 8.934 8.250 -0.008 0.131 0.429 61 F N 2.786 122.755 119.950 0.032 0.000 2.293 61 F HA 0.689 5.426 4.527 0.027 -0.194 0.370 61 F C -0.940 174.884 175.800 0.040 0.000 1.090 61 F CA -3.062 54.960 58.000 0.036 0.000 1.133 61 F CB 0.313 39.342 39.000 0.049 0.000 1.360 61 F HN 0.646 8.039 8.300 -1.513 0.000 0.489 62 E N 4.861 125.128 120.200 0.112 0.000 1.852 62 E HA 0.066 4.419 4.350 0.079 0.045 0.276 62 E C -0.330 176.345 176.600 0.124 0.000 1.163 62 E CA -1.497 54.956 56.400 0.088 0.000 1.117 62 E CB -0.419 29.304 29.700 0.038 0.000 1.124 62 E HN 0.534 8.850 8.360 0.086 0.096 0.458 63 G N 4.300 113.209 108.800 0.181 0.000 2.377 63 G HA2 0.179 4.389 3.960 0.098 0.000 0.316 63 G HA3 0.179 4.225 3.960 0.143 0.000 0.316 63 G C -1.831 173.123 174.900 0.090 0.000 1.115 63 G CA -0.535 44.643 45.100 0.131 0.000 0.952 63 G HN -0.390 8.166 8.290 0.253 -0.114 0.441 64 E N 6.096 126.331 120.200 0.058 0.000 2.277 64 E HA 0.496 4.873 4.350 0.046 0.000 0.266 64 E C -1.067 175.547 176.600 0.023 0.000 0.901 64 E CA -2.362 54.063 56.400 0.042 0.000 0.782 64 E CB 2.956 32.679 29.700 0.038 0.000 1.228 64 E HN 0.759 9.025 8.360 0.053 0.127 0.424 65 G N 3.981 112.789 108.800 0.014 0.000 2.384 65 G HA2 -0.062 3.900 3.960 0.004 0.000 0.113 65 G HA3 -0.062 4.041 3.960 0.001 -0.142 0.113 65 G C -1.435 173.460 174.900 -0.008 0.000 1.224 65 G CA -0.124 44.978 45.100 0.002 0.000 1.126 65 G HN 0.084 8.384 8.290 0.018 0.000 0.461 66 C N -0.278 119.009 119.300 -0.021 0.000 2.484 66 C HA 0.419 4.862 4.460 -0.028 0.000 0.409 66 C C 1.380 176.341 174.990 -0.048 0.000 1.434 66 C CA -2.291 56.706 59.018 -0.036 0.000 1.913 66 C CB 2.848 30.557 27.740 -0.051 0.000 2.028 66 C HN -0.057 8.423 8.230 -0.021 -0.263 0.516 67 S N 0.611 116.274 115.700 -0.062 0.000 2.368 67 S HA -0.236 4.218 4.470 -0.027 0.000 0.225 67 S C 1.886 176.449 174.600 -0.061 0.000 1.030 67 S CA 3.674 61.845 58.200 -0.048 0.000 0.999 67 S CB -0.405 62.774 63.200 -0.035 0.000 0.844 67 S HN 0.435 8.699 8.310 -0.077 0.000 0.459 68 I N -4.756 115.759 120.570 -0.093 0.000 2.333 68 I HA -0.135 4.013 4.170 -0.037 0.000 0.246 68 I C 1.069 177.152 176.117 -0.056 0.000 1.106 68 I CA 2.341 63.599 61.300 -0.070 0.000 1.411 68 I CB -0.982 36.963 38.000 -0.092 0.000 1.082 68 I HN -0.105 8.015 8.210 -0.115 0.020 0.420 69 S N 2.709 118.379 115.700 -0.051 0.000 2.345 69 S HA -0.263 4.195 4.470 -0.021 0.000 0.220 69 S C 1.978 176.544 174.600 -0.057 0.000 1.031 69 S CA 2.959 61.139 58.200 -0.034 0.000 0.996 69 S CB 0.215 63.405 63.200 -0.016 0.000 0.882 69 S HN -0.230 8.048 8.310 -0.053 0.000 0.445 70 M N -0.798 118.758 119.600 -0.073 0.000 2.374 70 M HA -0.106 4.347 4.480 -0.044 0.000 0.264 70 M C 1.012 177.169 176.300 -0.238 0.000 1.067 70 M CA 2.117 57.358 55.300 -0.099 0.000 1.103 70 M CB -1.074 31.485 32.600 -0.069 0.000 1.402 70 M HN -0.746 7.505 8.290 -0.065 0.000 0.444 71 A N 0.686 123.356 122.820 -0.249 0.000 1.887 71 A HA -0.014 3.967 4.320 -0.566 0.000 0.212 71 A C 2.033 179.521 177.584 -0.160 0.000 1.198 71 A CA 2.089 53.947 52.037 -0.298 0.000 0.628 71 A CB -0.287 18.606 19.000 -0.178 0.000 0.847 71 A HN -0.284 7.625 8.150 -0.166 0.142 0.449 72 S N 0.084 115.724 115.700 -0.099 0.000 2.359 72 S HA -0.319 4.232 4.470 -0.044 -0.108 0.224 72 S C 2.048 176.586 174.600 -0.104 0.000 1.035 72 S CA 3.074 61.234 58.200 -0.066 0.000 1.018 72 S CB 0.012 63.194 63.200 -0.029 0.000 0.876 72 S HN 0.330 8.478 8.310 -0.087 0.110 0.448 73 A N 1.907 124.651 122.820 -0.125 0.000 1.883 73 A HA -0.316 3.943 4.320 -0.102 0.000 0.217 73 A C 2.362 179.743 177.584 -0.338 0.000 1.186 73 A CA 2.895 54.839 52.037 -0.155 0.000 0.624 73 A CB -0.757 18.186 19.000 -0.095 0.000 0.822 73 A HN -0.299 7.788 8.150 -0.105 0.000 0.444 74 S N -0.907 114.480 115.700 -0.521 0.000 2.399 74 S HA -0.291 2.996 4.470 -1.971 0.000 0.231 74 S C 1.751 176.102 174.600 -0.414 0.000 1.022 74 S CA 3.865 61.508 58.200 -0.928 0.000 0.983 74 S CB 0.014 62.901 63.200 -0.521 0.000 0.803 74 S HN -0.558 7.526 8.310 -0.377 0.000 0.480 75 M N 2.288 121.773 119.600 -0.192 0.000 2.193 75 M HA -0.290 4.159 4.480 -0.051 0.000 0.265 75 M C 1.057 177.317 176.300 -0.067 0.000 1.071 75 M CA 3.611 58.864 55.300 -0.078 0.000 1.140 75 M CB 0.248 32.831 32.600 -0.028 0.000 1.369 75 M HN -0.490 7.544 8.290 -0.184 0.146 0.423 76 M N -2.379 117.172 119.600 -0.081 0.000 2.254 76 M HA -0.197 4.266 4.480 -0.028 0.000 0.265 76 M C 2.395 178.669 176.300 -0.043 0.000 1.066 76 M CA 1.356 56.625 55.300 -0.053 0.000 1.123 76 M CB -0.846 31.715 32.600 -0.064 0.000 1.388 76 M HN 0.343 8.571 8.290 -0.104 0.000 0.425 77 T N -3.144 111.368 114.554 -0.069 0.000 3.035 77 T HA -0.319 4.047 4.350 0.026 0.000 0.268 77 T C 1.636 176.367 174.700 0.051 0.000 1.109 77 T CA 3.524 65.628 62.100 0.007 0.000 1.119 77 T CB -0.493 68.413 68.868 0.064 0.000 0.900 77 T HN 0.340 8.495 8.240 -0.142 0.000 0.503 78 Q N 2.519 122.326 119.800 0.013 0.000 2.123 78 Q HA -0.286 4.115 4.340 0.101 0.000 0.199 78 Q C 0.931 176.955 176.000 0.039 0.000 0.966 78 Q CA 2.877 58.710 55.803 0.050 0.000 0.845 78 Q CB -0.203 28.552 28.738 0.028 0.000 0.907 78 Q HN -0.505 7.585 8.270 -0.050 0.150 0.439 79 A N -1.781 121.052 122.820 0.022 0.000 1.968 79 A HA -0.128 4.207 4.320 0.026 0.000 0.217 79 A C 2.976 180.576 177.584 0.027 0.000 1.169 79 A CA 2.418 54.469 52.037 0.023 0.000 0.638 79 A CB -0.463 18.548 19.000 0.018 0.000 0.812 79 A HN -0.666 7.405 8.150 0.007 0.084 0.446 80 I N -0.834 119.752 120.570 0.027 0.000 2.286 80 I HA -0.352 3.833 4.170 0.025 0.000 0.245 80 I C 1.575 177.716 176.117 0.040 0.000 1.104 80 I CA 1.511 62.829 61.300 0.030 0.000 1.397 80 I CB -0.961 37.056 38.000 0.028 0.000 1.072 80 I HN -0.303 7.807 8.210 0.023 0.113 0.417 81 K N -0.692 119.741 120.400 0.055 0.000 2.360 81 K HA -0.309 4.043 4.320 0.054 0.000 0.201 81 K C 0.483 177.108 176.600 0.041 0.000 1.046 81 K CA 2.206 58.527 56.287 0.057 0.000 0.940 81 K CB -0.029 32.520 32.500 0.081 0.000 0.748 81 K HN 0.248 8.416 8.250 0.063 0.120 0.465 82 G N -3.795 105.027 108.800 0.036 0.000 3.805 82 G HA2 0.151 4.128 3.960 0.027 0.000 0.290 82 G HA3 0.151 4.128 3.960 0.028 0.000 0.290 82 G C -0.604 174.312 174.900 0.025 0.000 1.077 82 G CA -0.555 44.563 45.100 0.029 0.000 0.852 82 G HN -0.706 7.414 8.290 0.037 0.193 0.531 83 K N -0.472 119.944 120.400 0.026 0.000 2.149 83 K HA 0.484 4.818 4.320 0.023 0.000 0.241 83 K C -2.148 174.465 176.600 0.022 0.000 1.083 83 K CA -1.907 54.394 56.287 0.024 0.000 0.885 83 K CB 3.269 35.784 32.500 0.025 0.000 1.374 83 K HN -0.571 7.624 8.250 0.028 0.073 0.511 84 D N -1.652 118.761 120.400 0.021 0.000 2.712 84 D HA 0.615 5.266 4.640 0.018 0.000 0.252 84 D C 1.735 178.047 176.300 0.020 0.000 1.123 84 D CA -0.680 53.331 54.000 0.019 0.000 1.109 84 D CB 1.865 42.676 40.800 0.018 0.000 1.313 84 D HN 0.420 8.804 8.370 0.022 0.000 0.629 85 I N -0.855 119.726 120.570 0.018 0.000 2.585 85 I HA -0.153 4.028 4.170 0.018 0.000 0.254 85 I C 1.517 177.646 176.117 0.020 0.000 1.129 85 I CA -0.462 60.849 61.300 0.018 0.000 1.455 85 I CB -0.857 37.152 38.000 0.015 0.000 1.111 85 I HN -0.235 7.985 8.210 0.017 0.000 0.433 86 E N 1.011 121.223 120.200 0.021 0.000 2.058 86 E HA -0.460 3.904 4.350 0.023 0.000 0.194 86 E C 1.779 178.396 176.600 0.028 0.000 0.997 86 E CA 4.011 60.424 56.400 0.023 0.000 0.801 86 E CB -0.625 29.087 29.700 0.021 0.000 0.746 86 E HN 0.392 8.763 8.360 0.019 0.000 0.450 87 T N -2.614 111.957 114.554 0.027 0.000 2.867 87 T HA -0.276 4.094 4.350 0.034 0.000 0.268 87 T C 1.644 176.364 174.700 0.034 0.000 1.057 87 T CA 3.739 65.858 62.100 0.031 0.000 1.136 87 T CB -0.896 67.989 68.868 0.028 0.000 0.874 87 T HN 0.034 8.288 8.240 0.024 0.000 0.466 88 A N 2.139 124.977 122.820 0.029 0.000 1.897 88 A HA -0.178 4.158 4.320 0.025 0.000 0.215 88 A C 2.082 179.684 177.584 0.031 0.000 1.181 88 A CA 2.762 54.815 52.037 0.026 0.000 0.620 88 A CB -0.710 18.301 19.000 0.019 0.000 0.821 88 A HN -0.640 7.427 8.150 0.026 0.098 0.443 89 L N -1.891 119.352 121.223 0.032 0.000 2.093 89 L HA -0.205 4.158 4.340 0.037 0.000 0.208 89 L C 2.789 179.692 176.870 0.054 0.000 1.085 89 L CA 2.467 57.330 54.840 0.039 0.000 0.755 89 L CB -0.438 41.641 42.059 0.033 0.000 0.904 89 L HN 0.540 8.677 8.230 0.029 0.110 0.435 90 S N -0.542 115.191 115.700 0.053 0.000 2.355 90 S HA -0.314 4.196 4.470 0.067 0.000 0.222 90 S C 1.676 176.328 174.600 0.086 0.000 1.031 90 S CA 3.268 61.507 58.200 0.065 0.000 0.993 90 S CB -0.069 63.163 63.200 0.054 0.000 0.859 90 S HN 0.231 8.557 8.310 0.045 0.010 0.453 91 M N 1.562 121.210 119.600 0.081 0.000 2.149 91 M HA -0.344 4.203 4.480 0.113 0.000 0.261 91 M C 1.647 178.042 176.300 0.158 0.000 1.064 91 M CA 3.998 59.361 55.300 0.105 0.000 1.102 91 M CB -0.032 32.613 32.600 0.074 0.000 1.369 91 M HN -0.017 8.206 8.290 0.063 0.105 0.408 92 S N -1.679 114.094 115.700 0.122 0.000 2.439 92 S HA -0.137 4.458 4.470 0.208 0.000 0.224 92 S C 1.755 176.480 174.600 0.208 0.000 1.029 92 S CA 2.948 61.241 58.200 0.155 0.000 0.946 92 S CB 0.014 63.252 63.200 0.064 0.000 0.797 92 S HN -0.326 7.917 8.310 0.086 0.119 0.504 93 K N 3.946 124.433 120.400 0.145 0.000 2.026 93 K HA -0.256 4.143 4.320 0.131 0.000 0.208 93 K C 2.317 179.006 176.600 0.150 0.000 1.048 93 K CA 3.232 59.598 56.287 0.132 0.000 0.929 93 K CB -0.008 32.550 32.500 0.095 0.000 0.713 93 K HN -0.138 7.990 8.250 0.115 0.191 0.439 94 I N -1.205 119.455 120.570 0.150 0.000 2.439 94 I HA -0.369 3.888 4.170 0.146 0.000 0.251 94 I C 0.431 176.612 176.117 0.106 0.000 1.139 94 I CA 2.490 63.874 61.300 0.139 0.000 1.438 94 I CB 0.132 38.214 38.000 0.136 0.000 1.085 94 I HN 0.299 8.594 8.210 0.141 0.000 0.427 95 F N 0.954 120.913 119.950 0.015 0.000 2.126 95 F HA -0.331 4.145 4.527 -0.085 0.000 0.299 95 F C 0.848 176.643 175.800 -0.009 0.000 1.096 95 F CA 3.273 61.257 58.000 -0.026 0.000 1.255 95 F CB 0.065 39.069 39.000 0.006 0.000 0.997 95 F HN -0.378 7.906 8.300 0.304 0.199 0.479 96 S N -2.546 113.348 115.700 0.324 0.000 2.414 96 S HA -0.201 4.474 4.470 0.341 0.000 0.227 96 S C 1.676 176.337 174.600 0.102 0.000 1.022 96 S CA 2.798 61.159 58.200 0.269 0.000 0.958 96 S CB -0.075 63.299 63.200 0.291 0.000 0.797 96 S HN -0.132 8.392 8.310 0.356 0.000 0.493 97 D N 3.617 124.066 120.400 0.082 0.000 2.178 97 D HA -0.185 4.509 4.640 0.089 0.000 0.201 97 D C 1.483 177.761 176.300 -0.037 0.000 0.980 97 D CA 2.880 56.925 54.000 0.075 0.000 0.842 97 D CB 0.004 40.892 40.800 0.146 0.000 0.948 97 D HN -0.232 8.121 8.370 0.115 0.086 0.472 98 M N -1.403 118.045 119.600 -0.253 0.000 2.195 98 M HA -0.476 3.302 4.480 -1.170 0.000 0.260 98 M C 1.823 177.905 176.300 -0.363 0.000 1.066 98 M CA 4.146 59.085 55.300 -0.603 0.000 1.089 98 M CB 0.029 32.254 32.600 -0.624 0.000 1.377 98 M HN -0.030 8.126 8.290 -0.192 0.019 0.411 99 M N -3.708 115.777 119.600 -0.193 0.000 2.492 99 M HA -0.221 4.169 4.480 -0.150 0.000 0.262 99 M C 1.032 177.309 176.300 -0.039 0.000 1.090 99 M CA 2.350 57.587 55.300 -0.106 0.000 1.110 99 M CB 0.010 32.597 32.600 -0.021 0.000 1.407 99 M HN -0.595 7.455 8.290 -0.147 0.152 0.470 100 Q N -2.734 117.063 119.800 -0.006 0.000 2.324 100 Q HA 0.037 4.395 4.340 0.029 0.000 0.207 100 Q C 1.769 177.810 176.000 0.069 0.000 0.928 100 Q CA 1.653 57.479 55.803 0.039 0.000 0.890 100 Q CB 0.820 29.595 28.738 0.061 0.000 1.001 100 Q HN -0.313 7.769 8.270 -0.018 0.177 0.517 101 G N -2.012 106.865 108.800 0.128 0.000 2.496 101 G HA2 -0.207 3.879 3.960 0.210 0.000 0.214 101 G HA3 -0.207 4.142 3.960 0.649 0.000 0.214 101 G C 0.228 175.239 174.900 0.186 0.000 1.234 101 G CA 1.025 46.295 45.100 0.283 0.000 0.807 101 G HN 0.018 8.365 8.290 0.096 0.000 0.543 102 K N -4.317 116.126 120.400 0.071 0.000 2.967 102 K HA 0.027 4.335 4.320 -0.020 0.000 0.293 102 K C -2.356 174.163 176.600 -0.135 0.000 3.020 102 K CA 0.436 56.726 56.287 0.004 0.000 1.602 102 K CB 1.284 33.837 32.500 0.090 0.000 3.229 102 K HN -0.224 7.972 8.250 -0.092 0.000 0.281 103 E N -0.749 119.381 120.200 -0.117 0.000 2.539 103 E HA 0.099 4.229 4.350 -0.366 0.000 0.332 103 E C -2.326 174.241 176.600 -0.056 0.000 0.910 103 E CA 0.395 56.674 56.400 -0.201 0.000 0.785 103 E CB 0.232 29.873 29.700 -0.098 0.000 1.406 103 E HN -0.153 8.278 8.360 0.119 0.000 0.391 104 Y N 0.696 120.953 120.300 -0.073 0.000 2.522 104 Y HA 0.201 4.723 4.550 -0.048 0.000 0.326 104 Y C -2.456 173.409 175.900 -0.058 0.000 1.198 104 Y CA -1.951 56.117 58.100 -0.054 0.000 1.112 104 Y CB 1.478 39.916 38.460 -0.037 0.000 1.342 104 Y HN -0.370 7.557 8.280 -0.588 0.000 0.460 105 D N 1.425 121.902 120.400 0.129 0.000 2.787 105 D HA 0.087 4.791 4.640 0.107 0.000 0.246 105 D C -0.318 176.045 176.300 0.105 0.000 1.150 105 D CA -1.054 52.998 54.000 0.087 0.000 0.864 105 D CB 2.418 43.223 40.800 0.008 0.000 1.481 105 D HN -0.025 8.421 8.370 0.126 0.000 0.509 106 D N 3.921 124.385 120.400 0.108 0.000 2.221 106 D HA -0.149 4.531 4.640 0.066 0.000 0.204 106 D C 0.372 176.701 176.300 0.048 0.000 0.982 106 D CA 2.502 56.546 54.000 0.072 0.000 0.857 106 D CB 0.352 41.193 40.800 0.068 0.000 0.934 106 D HN 0.478 8.923 8.370 0.124 0.000 0.475 107 S N -2.894 112.833 115.700 0.046 0.000 2.512 107 S HA -0.039 4.449 4.470 0.030 0.000 0.216 107 S C -0.659 173.957 174.600 0.027 0.000 1.006 107 S CA 0.405 58.625 58.200 0.034 0.000 0.915 107 S CB 1.485 64.706 63.200 0.034 0.000 0.824 107 S HN -0.768 7.915 8.310 0.052 -0.343 0.497 108 I N -2.920 117.667 120.570 0.028 0.000 5.508 108 I HA -0.348 3.832 4.170 0.017 0.000 0.174 108 I C -1.395 174.728 176.117 0.010 0.000 1.811 108 I CA 0.430 61.740 61.300 0.017 0.000 1.866 108 I CB -1.052 36.958 38.000 0.016 0.000 3.340 108 I HN -0.920 7.270 8.210 0.036 0.042 0.193 109 D N 1.577 121.986 120.400 0.015 0.000 2.517 109 D HA 0.109 4.757 4.640 0.013 0.000 0.220 109 D C 0.101 176.408 176.300 0.011 0.000 1.158 109 D CA 0.233 54.242 54.000 0.016 0.000 0.992 109 D CB -0.331 40.483 40.800 0.025 0.000 1.058 109 D HN -0.243 8.321 8.370 0.022 -0.180 0.516 110 L N 4.412 125.632 121.223 -0.004 0.000 2.872 110 L HA 0.265 4.592 4.340 -0.022 0.000 0.245 110 L C 1.112 177.976 176.870 -0.011 0.000 1.211 110 L CA -1.177 53.650 54.840 -0.022 0.000 1.013 110 L CB -0.218 41.810 42.059 -0.052 0.000 1.326 110 L HN -0.531 7.673 8.230 -0.003 0.024 0.525 111 G N 1.042 109.846 108.800 0.006 0.000 2.514 111 G HA2 -0.507 3.458 3.960 0.009 0.000 0.217 111 G HA3 -0.507 3.463 3.960 0.017 0.000 0.217 111 G C 0.930 175.840 174.900 0.017 0.000 1.198 111 G CA 2.582 47.689 45.100 0.012 0.000 0.780 111 G HN 0.140 8.358 8.290 0.011 0.078 0.565 112 D N -0.614 119.801 120.400 0.025 0.000 2.183 112 D HA -0.148 4.510 4.640 0.029 0.000 0.205 112 D C 1.960 178.278 176.300 0.029 0.000 0.962 112 D CA 2.026 56.044 54.000 0.030 0.000 0.849 112 D CB 0.141 40.959 40.800 0.030 0.000 0.978 112 D HN 0.106 8.493 8.370 0.028 0.000 0.488 113 I N -0.657 119.931 120.570 0.030 0.000 2.264 113 I HA -0.485 3.728 4.170 0.070 0.000 0.248 113 I C 2.130 178.181 176.117 -0.109 0.000 1.111 113 I CA 3.646 64.932 61.300 -0.023 0.000 1.382 113 I CB -0.113 37.825 38.000 -0.103 0.000 1.060 113 I HN -0.206 8.024 8.210 0.033 0.000 0.418 114 E N -1.527 118.627 120.200 -0.076 0.000 2.285 114 E HA -0.234 4.179 4.350 -0.117 -0.133 0.194 114 E C 1.995 178.574 176.600 -0.035 0.000 0.997 114 E CA 2.504 58.860 56.400 -0.074 0.000 0.845 114 E CB -0.239 29.430 29.700 -0.051 0.000 0.782 114 E HN 0.087 8.409 8.360 -0.049 0.009 0.491 115 A N 0.347 123.164 122.820 -0.004 0.000 1.898 115 A HA -0.170 4.180 4.320 0.050 0.000 0.214 115 A C 1.600 179.192 177.584 0.014 0.000 1.183 115 A CA 2.768 54.824 52.037 0.031 0.000 0.622 115 A CB -0.314 18.721 19.000 0.059 0.000 0.824 115 A HN -0.798 7.210 8.150 -0.004 0.139 0.444 116 L N -1.466 119.754 121.223 -0.005 0.000 2.093 116 L HA -0.339 4.007 4.340 0.010 0.000 0.208 116 L C 1.627 178.465 176.870 -0.053 0.000 1.085 116 L CA 3.109 57.942 54.840 -0.011 0.000 0.755 116 L CB 0.060 42.120 42.059 0.002 0.000 0.904 116 L HN 0.442 8.561 8.230 -0.004 0.108 0.435 117 Q N -2.031 117.703 119.800 -0.110 0.000 2.297 117 Q HA -0.200 4.033 4.340 -0.179 0.000 0.204 117 Q C 2.229 178.162 176.000 -0.112 0.000 0.962 117 Q CA 2.502 58.211 55.803 -0.156 0.000 0.879 117 Q CB -0.730 27.877 28.738 -0.218 0.000 0.947 117 Q HN -0.458 7.734 8.270 -0.109 0.013 0.462 118 G N -0.663 108.105 108.800 -0.054 0.000 2.421 118 G HA2 -0.175 3.751 3.960 -0.055 0.000 0.216 118 G HA3 -0.175 3.816 3.960 0.052 0.000 0.216 118 G C 1.257 176.169 174.900 0.019 0.000 1.171 118 G CA 1.647 46.741 45.100 -0.010 0.000 0.775 118 G HN -0.714 7.399 8.290 -0.038 0.154 0.543 119 V N -1.276 118.687 119.914 0.081 0.000 3.129 119 V HA -0.029 4.380 4.120 0.481 0.000 0.259 119 V C 1.551 177.689 176.094 0.073 0.000 1.116 119 V CA 2.080 64.493 62.300 0.188 0.000 1.127 119 V CB -1.182 30.716 31.823 0.126 0.000 0.742 119 V HN -0.689 7.532 8.190 0.050 0.000 0.474 120 S N -0.047 115.646 115.700 -0.012 0.000 2.488 120 S HA -0.260 4.249 4.470 0.064 0.000 0.246 120 S C 0.517 175.085 174.600 -0.054 0.000 0.992 120 S CA 2.738 60.936 58.200 -0.003 0.000 0.963 120 S CB -0.383 62.802 63.200 -0.025 0.000 0.754 120 S HN -0.391 7.751 8.310 -0.028 0.151 0.519 121 K N -4.176 116.097 120.400 -0.210 0.000 2.436 121 K HA 0.081 4.315 4.320 -0.144 0.000 0.198 121 K C 0.314 176.753 176.600 -0.269 0.000 1.174 121 K CA 0.010 56.126 56.287 -0.286 0.000 0.951 121 K CB 0.664 32.907 32.500 -0.429 0.000 1.040 121 K HN -0.825 7.144 8.250 -0.275 0.116 0.536 122 F N 2.399 122.348 119.950 -0.002 0.000 2.504 122 F HA 0.240 4.764 4.527 -0.006 0.000 0.369 122 F C -0.316 175.483 175.800 -0.002 0.000 1.082 122 F CA -2.398 55.598 58.000 -0.007 0.000 1.216 122 F CB -1.380 37.610 39.000 -0.017 0.000 1.108 122 F HN -0.781 7.303 8.300 -0.361 0.000 0.554 123 P HA -0.284 4.177 4.420 0.069 0.000 0.218 123 P C -0.174 177.177 177.300 0.084 0.000 1.146 123 P CA 2.459 65.615 63.100 0.093 0.000 0.820 123 P CB 0.052 31.796 31.700 0.073 0.000 0.778 124 A N -6.873 116.006 122.820 0.098 0.000 2.147 124 A HA 0.125 4.469 4.320 0.040 0.000 0.211 124 A C 0.908 178.530 177.584 0.063 0.000 1.160 124 A CA 1.423 53.493 52.037 0.056 0.000 0.781 124 A CB -0.264 18.747 19.000 0.018 0.000 0.842 124 A HN -0.060 8.138 8.150 0.138 0.035 0.475 125 R N -4.716 115.857 120.500 0.121 0.000 2.437 125 R HA 0.199 4.574 4.340 0.059 0.000 0.257 125 R C 0.989 177.352 176.300 0.104 0.000 0.927 125 R CA -0.703 55.465 56.100 0.113 0.000 1.078 125 R CB 0.396 30.812 30.300 0.194 0.000 1.161 125 R HN 0.076 8.271 8.270 0.181 0.184 0.529 126 I N 1.183 121.813 120.570 0.099 0.000 2.500 126 I HA -0.221 4.087 4.170 0.089 -0.085 0.252 126 I C 0.228 176.396 176.117 0.085 0.000 1.142 126 I CA 3.270 64.622 61.300 0.086 0.000 1.451 126 I CB 0.129 38.169 38.000 0.068 0.000 1.093 126 I HN -0.254 7.955 8.210 0.100 0.061 0.430 127 K N -1.782 118.657 120.400 0.065 0.000 2.365 127 K HA -0.021 4.331 4.320 0.053 0.000 0.197 127 K C 1.082 177.712 176.600 0.051 0.000 1.042 127 K CA 2.270 58.587 56.287 0.051 0.000 0.987 127 K CB -0.804 31.716 32.500 0.033 0.000 0.779 127 K HN 0.211 8.473 8.250 0.061 0.025 0.484 128 C N -1.501 117.830 119.300 0.052 0.000 2.512 128 C HA -0.063 4.419 4.460 0.035 0.000 0.276 128 C C 1.125 176.154 174.990 0.064 0.000 1.368 128 C CA 2.549 61.593 59.018 0.042 0.000 1.755 128 C CB 0.218 27.970 27.740 0.021 0.000 2.008 128 C HN -0.787 7.336 8.230 0.055 0.140 0.511 129 A N 0.666 123.541 122.820 0.090 0.000 1.855 129 A HA -0.213 4.165 4.320 0.097 0.000 0.213 129 A C 1.318 179.035 177.584 0.223 0.000 1.195 129 A CA 3.314 55.427 52.037 0.127 0.000 0.610 129 A CB -0.668 18.402 19.000 0.117 0.000 0.837 129 A HN -0.014 8.090 8.150 0.087 0.098 0.444 130 T N -1.498 113.194 114.554 0.230 0.000 2.881 130 T HA -0.345 4.286 4.350 0.468 0.000 0.270 130 T C 1.872 176.655 174.700 0.138 0.000 1.068 130 T CA 3.368 65.616 62.100 0.247 0.000 1.131 130 T CB -0.431 68.507 68.868 0.117 0.000 0.871 130 T HN 0.244 8.476 8.240 0.174 0.112 0.479 131 L N 2.494 123.776 121.223 0.099 0.000 1.956 131 L HA -0.437 3.924 4.340 0.034 0.000 0.216 131 L C 1.301 178.214 176.870 0.072 0.000 1.073 131 L CA 3.768 58.644 54.840 0.060 0.000 0.762 131 L CB -0.265 41.821 42.059 0.045 0.000 0.889 131 L HN -0.748 7.437 8.230 0.098 0.104 0.433 132 S N -1.496 114.258 115.700 0.089 0.000 2.399 132 S HA -0.350 4.147 4.470 0.045 0.000 0.231 132 S C 2.097 176.773 174.600 0.127 0.000 1.022 132 S CA 3.241 61.486 58.200 0.074 0.000 0.983 132 S CB -0.111 63.117 63.200 0.046 0.000 0.803 132 S HN -0.710 7.654 8.310 0.089 0.000 0.480 133 W N 3.031 124.300 121.300 -0.051 0.000 2.380 133 W HA -0.318 4.238 4.660 -0.174 0.000 0.317 133 W C 1.189 177.652 176.519 -0.094 0.000 1.196 133 W CA 2.131 59.423 57.345 -0.088 0.000 1.307 133 W CB -0.443 29.017 29.460 -0.000 0.000 1.157 133 W HN 0.015 8.283 8.180 0.307 0.095 0.483 134 K N -2.639 117.747 120.400 -0.023 0.000 2.148 134 K HA -0.234 3.884 4.320 -0.337 0.000 0.204 134 K C 2.752 179.306 176.600 -0.077 0.000 1.050 134 K CA 2.318 58.494 56.287 -0.185 0.000 0.942 134 K CB -0.687 31.700 32.500 -0.189 0.000 0.724 134 K HN 0.301 8.468 8.250 0.066 0.122 0.446 135 A N -1.459 121.351 122.820 -0.016 0.000 1.930 135 A HA -0.197 4.114 4.320 -0.016 0.000 0.217 135 A C 1.804 179.386 177.584 -0.003 0.000 1.175 135 A CA 2.801 54.835 52.037 -0.005 0.000 0.627 135 A CB -0.571 18.438 19.000 0.015 0.000 0.815 135 A HN -0.205 7.932 8.150 0.014 0.021 0.443 136 L N -1.993 119.230 121.223 0.000 0.000 2.131 136 L HA -0.273 4.065 4.340 -0.004 0.000 0.206 136 L C 1.513 178.367 176.870 -0.026 0.000 1.087 136 L CA 2.833 57.665 54.840 -0.014 0.000 0.767 136 L CB 0.106 42.142 42.059 -0.039 0.000 0.917 136 L HN -0.544 7.679 8.230 0.017 0.018 0.441 137 E N -2.401 117.780 120.200 -0.031 0.000 2.274 137 E HA -0.343 3.990 4.350 -0.029 0.000 0.194 137 E C 1.500 178.076 176.600 -0.039 0.000 0.996 137 E CA 2.546 58.923 56.400 -0.038 0.000 0.840 137 E CB -0.246 29.419 29.700 -0.057 0.000 0.772 137 E HN -0.391 7.958 8.360 -0.019 0.000 0.491 138 K N -2.476 117.899 120.400 -0.042 0.000 2.314 138 K HA -0.167 4.129 4.320 -0.039 0.000 0.198 138 K C 1.530 178.120 176.600 -0.017 0.000 1.045 138 K CA 1.354 57.620 56.287 -0.035 0.000 0.988 138 K CB -0.084 32.392 32.500 -0.041 0.000 0.783 138 K HN -0.457 7.619 8.250 -0.042 0.149 0.484 139 G N -0.884 107.911 108.800 -0.009 0.000 2.484 139 G HA2 -0.204 3.758 3.960 0.004 0.000 0.215 139 G HA3 -0.204 3.761 3.960 0.008 0.000 0.215 139 G C 0.601 175.503 174.900 0.003 0.000 1.219 139 G CA 1.761 46.863 45.100 0.002 0.000 0.791 139 G HN -0.762 7.376 8.290 -0.012 0.146 0.550 140 V N -5.896 114.019 119.914 0.002 0.000 3.319 140 V HA 0.120 4.244 4.120 0.006 0.000 0.317 140 V C -1.327 174.769 176.094 0.003 0.000 1.411 140 V CA -1.255 61.047 62.300 0.005 0.000 1.112 140 V CB 0.388 32.216 31.823 0.009 0.000 1.031 140 V HN -0.785 7.405 8.190 -0.001 0.000 0.448 141 A N -1.838 120.980 122.820 -0.003 0.000 6.643 141 A HA -0.216 4.224 4.320 -0.012 -0.127 0.230 141 A C -1.912 175.674 177.584 0.004 0.000 2.273 141 A CA 0.972 53.007 52.037 -0.003 0.000 0.690 141 A CB -0.065 18.935 19.000 0.000 0.000 0.908 141 A HN -0.616 7.349 8.150 -0.007 0.181 0.366 142 K N -1.982 118.425 120.400 0.012 0.000 2.522 142 K HA 0.445 4.783 4.320 0.030 0.000 0.275 142 K C -0.374 176.249 176.600 0.039 0.000 1.006 142 K CA -1.357 54.948 56.287 0.030 0.000 0.890 142 K CB 3.708 36.235 32.500 0.045 0.000 1.475 142 K HN -0.033 8.221 8.250 0.008 0.000 0.441 143 E N -0.501 119.732 120.200 0.055 0.000 3.242 143 E HA -0.427 4.033 4.350 0.064 -0.071 0.415 143 E C -0.228 176.395 176.600 0.039 0.000 1.511 143 E CA 2.581 59.014 56.400 0.055 0.000 1.206 143 E CB -1.170 28.563 29.700 0.055 0.000 1.484 143 E HN 0.231 8.630 8.360 0.065 0.000 0.468 144 E N 0.374 120.593 120.200 0.032 0.000 2.846 144 E HA 0.110 4.474 4.350 0.023 0.000 0.211 144 E C -0.529 176.082 176.600 0.018 0.000 0.975 144 E CA -0.065 56.349 56.400 0.024 0.000 1.211 144 E CB 1.421 31.135 29.700 0.023 0.000 1.052 144 E HN -0.037 8.342 8.360 0.032 0.000 0.487 145 G N -2.016 106.794 108.800 0.017 0.000 4.197 145 G HA2 -0.012 3.952 3.960 0.007 0.000 0.197 145 G HA3 -0.012 3.953 3.960 0.009 0.000 0.197 145 G C -0.261 174.643 174.900 0.006 0.000 1.033 145 G CA 0.949 46.055 45.100 0.009 0.000 0.876 145 G HN 0.295 8.597 8.290 0.021 0.000 0.314 146 G N 1.825 110.631 108.800 0.010 0.000 5.452 146 G HA2 -0.491 3.476 3.960 0.012 0.000 0.310 146 G HA3 -0.491 3.468 3.960 -0.003 0.000 0.310 146 G C -0.387 174.509 174.900 -0.007 0.000 1.392 146 G CA 0.707 45.809 45.100 0.003 0.000 0.942 146 G HN 0.166 8.465 8.290 0.016 0.000 0.776 147 N N 0.000 118.692 118.700 -0.014 0.000 1.763 147 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 147 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 147 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 147 N HN 0.000 8.332 8.380 -0.014 0.040 0.667