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 2o26_1_F DATA FIRST_RESID 3 DATA SEQUENCE IcGNPVTDNV KDITKLVANL PNDYMITLNY VAGMDVLPSH cWLRDMVIQL DATA SEQUENCE SLSLTTLLDK FSNISEGLSN YSIIDKLGKI VDDLVLcMEE NAPKNIKESP DATA SEQUENCE KRPETRSFTP EEFFSIFNRS IDAFKDFMVA SDTSDcVLS 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 3 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 3 I C 0.000 176.140 176.117 0.039 0.000 1.063 3 I CA 0.000 61.318 61.300 0.030 0.000 1.566 3 I CB 0.000 38.016 38.000 0.027 0.000 1.214 4 c N 1.941 120.572 118.600 0.052 0.000 2.322 4 c HA 0.814 5.386 4.570 0.004 0.000 0.324 4 c C 1.419 175.551 174.090 0.070 0.000 1.249 4 c CA 0.149 56.519 56.329 0.069 0.000 1.453 4 c CB 0.001 42.576 42.510 0.109 0.000 2.145 4 c HN 0.558 8.788 8.230 -0.000 0.000 0.466 5 G N 3.824 112.659 108.800 0.058 0.000 3.152 5 G HA2 0.221 4.183 3.960 0.004 0.000 0.157 5 G HA3 0.221 4.183 3.960 0.004 0.000 0.157 5 G C -0.045 174.899 174.900 0.073 0.000 1.786 5 G CA -0.222 44.910 45.100 0.054 0.000 1.055 5 G HN 0.842 9.132 8.290 -0.000 0.000 0.528 6 N N 1.467 120.203 118.700 0.059 0.000 2.800 6 N HA 0.237 4.980 4.740 0.004 0.000 0.240 6 N C -1.979 173.561 175.510 0.050 0.000 1.096 6 N CA -0.982 52.110 53.050 0.070 0.000 0.877 6 N CB 2.325 40.846 38.487 0.056 0.000 1.138 6 N HN 0.109 8.489 8.380 -0.000 0.000 0.509 7 P HA -0.128 4.292 4.420 -0.000 0.000 0.214 7 P C 0.879 178.169 177.300 -0.017 0.000 1.163 7 P CA 0.670 63.754 63.100 -0.026 0.000 0.883 7 P CB 0.351 31.966 31.700 -0.141 0.000 0.788 8 V N 0.852 120.769 119.914 0.005 0.000 2.521 8 V HA 0.272 4.394 4.120 0.004 0.000 0.286 8 V C 0.177 176.300 176.094 0.048 0.000 1.034 8 V CA 0.468 62.787 62.300 0.031 0.000 1.045 8 V CB 0.192 32.051 31.823 0.061 0.000 0.974 8 V HN 0.344 8.534 8.190 -0.000 0.000 0.480 9 T N 1.925 116.510 114.554 0.052 0.000 2.883 9 T HA 0.449 4.801 4.350 0.004 0.000 0.284 9 T C 0.335 175.063 174.700 0.046 0.000 1.041 9 T CA -0.323 61.804 62.100 0.044 0.000 1.007 9 T CB 1.445 70.334 68.868 0.034 0.000 1.220 9 T HN 0.499 8.739 8.240 -0.000 0.000 0.552 10 D N -0.141 120.279 120.400 0.033 0.000 2.378 10 D HA 0.082 4.724 4.640 0.004 0.000 0.227 10 D C 1.414 177.724 176.300 0.018 0.000 1.012 10 D CA 0.462 54.478 54.000 0.027 0.000 0.905 10 D CB -0.517 40.294 40.800 0.018 0.000 0.895 10 D HN 0.582 8.952 8.370 -0.000 0.000 0.532 11 N N -0.503 118.208 118.700 0.019 0.000 2.453 11 N HA -0.102 4.641 4.740 0.004 0.000 0.183 11 N C 1.760 177.264 175.510 -0.010 0.000 1.041 11 N CA 0.496 53.544 53.050 -0.003 0.000 0.900 11 N CB 0.256 38.742 38.487 -0.001 0.000 0.961 11 N HN 0.146 8.526 8.380 -0.000 0.000 0.443 12 V N -1.436 118.501 119.914 0.039 0.000 3.141 12 V HA -0.039 4.083 4.120 0.004 0.000 0.265 12 V C 1.448 177.549 176.094 0.011 0.000 1.126 12 V CA 1.174 63.510 62.300 0.061 0.000 1.141 12 V CB -0.391 31.534 31.823 0.170 0.000 0.743 12 V HN 0.159 8.349 8.190 -0.000 0.000 0.492 13 K N 0.378 120.778 120.400 -0.000 0.000 2.439 13 K HA -0.008 4.315 4.320 0.004 0.000 0.197 13 K C 1.103 177.674 176.600 -0.048 0.000 1.041 13 K CA 1.016 57.296 56.287 -0.012 0.000 0.970 13 K CB -0.094 32.404 32.500 -0.004 0.000 0.773 13 K HN 0.479 8.729 8.250 -0.000 0.000 0.479 14 D N 0.763 121.115 120.400 -0.080 0.000 2.328 14 D HA 0.069 4.711 4.640 0.004 0.000 0.221 14 D C 1.483 177.670 176.300 -0.188 0.000 1.072 14 D CA 0.283 54.213 54.000 -0.117 0.000 0.850 14 D CB 0.245 40.974 40.800 -0.119 0.000 0.922 14 D HN 0.194 8.564 8.370 -0.000 0.000 0.516 15 I N 0.713 121.159 120.570 -0.208 0.000 2.252 15 I HA -0.239 3.934 4.170 0.004 0.000 0.245 15 I C 2.234 178.209 176.117 -0.238 0.000 1.102 15 I CA 0.992 62.094 61.300 -0.330 0.000 1.385 15 I CB -0.309 37.529 38.000 -0.270 0.000 1.064 15 I HN -0.045 8.165 8.210 -0.000 0.000 0.414 16 T N 0.604 115.083 114.554 -0.124 0.000 2.684 16 T HA -0.275 4.077 4.350 0.004 0.000 0.267 16 T C 1.923 176.570 174.700 -0.088 0.000 1.036 16 T CA 1.697 63.752 62.100 -0.076 0.000 1.148 16 T CB -0.242 68.602 68.868 -0.040 0.000 0.863 16 T HN 0.311 8.551 8.240 -0.000 0.000 0.436 17 K N 0.694 121.034 120.400 -0.100 0.000 2.026 17 K HA -0.021 4.301 4.320 0.004 0.000 0.208 17 K C 2.343 178.869 176.600 -0.124 0.000 1.048 17 K CA 0.931 57.162 56.287 -0.094 0.000 0.929 17 K CB -0.378 32.068 32.500 -0.090 0.000 0.713 17 K HN 0.217 8.467 8.250 -0.000 0.000 0.439 18 L N 1.255 122.361 121.223 -0.194 0.000 2.013 18 L HA -0.190 4.152 4.340 0.004 0.000 0.212 18 L C 2.193 178.950 176.870 -0.188 0.000 1.073 18 L CA 1.661 56.351 54.840 -0.250 0.000 0.753 18 L CB -0.491 41.312 42.059 -0.428 0.000 0.890 18 L HN 0.141 8.371 8.230 -0.000 0.000 0.432 19 V N 0.528 120.338 119.914 -0.174 0.000 2.295 19 V HA -0.271 3.851 4.120 0.004 0.000 0.246 19 V C 2.858 178.948 176.094 -0.007 0.000 1.049 19 V CA 1.698 63.971 62.300 -0.045 0.000 1.024 19 V CB -1.005 30.820 31.823 0.003 0.000 0.648 19 V HN 0.608 8.798 8.190 -0.000 0.000 0.447 20 A N -0.317 122.487 122.820 -0.027 0.000 2.125 20 A HA -0.174 4.148 4.320 0.004 0.000 0.219 20 A C 1.831 179.407 177.584 -0.014 0.000 1.156 20 A CA 1.844 53.874 52.037 -0.011 0.000 0.671 20 A CB -0.604 18.385 19.000 -0.019 0.000 0.794 20 A HN 0.575 8.725 8.150 -0.000 0.000 0.459 21 N N -0.959 117.721 118.700 -0.033 0.000 2.235 21 N HA 0.299 5.041 4.740 0.004 0.000 0.209 21 N C -0.557 174.945 175.510 -0.013 0.000 1.122 21 N CA 0.118 53.149 53.050 -0.031 0.000 0.845 21 N CB 0.026 38.476 38.487 -0.062 0.000 1.004 21 N HN 0.371 8.751 8.380 -0.000 0.000 0.499 22 L N 0.669 121.900 121.223 0.013 0.000 2.381 22 L HA 0.562 4.905 4.340 0.004 0.000 0.268 22 L C -2.260 174.653 176.870 0.071 0.000 0.997 22 L CA -2.209 52.660 54.840 0.050 0.000 0.818 22 L CB 2.104 44.225 42.059 0.103 0.000 1.310 22 L HN -0.087 8.143 8.230 -0.000 0.000 0.416 23 P HA 0.013 4.433 4.420 -0.000 0.000 0.262 23 P C -0.225 177.158 177.300 0.138 0.000 1.182 23 P CA -0.085 63.066 63.100 0.086 0.000 0.761 23 P CB 0.300 32.046 31.700 0.076 0.000 0.795 24 N N 1.401 120.164 118.700 0.104 0.000 2.571 24 N HA -0.132 4.610 4.740 0.004 0.000 0.189 24 N C 0.392 175.966 175.510 0.107 0.000 1.154 24 N CA 0.668 53.782 53.050 0.106 0.000 0.907 24 N CB -0.539 37.993 38.487 0.075 0.000 0.977 24 N HN 0.358 8.739 8.380 -0.000 0.000 0.449 25 D N -2.039 118.430 120.400 0.116 0.000 2.501 25 D HA -0.033 4.609 4.640 0.004 0.000 0.224 25 D C -0.723 175.654 176.300 0.128 0.000 1.202 25 D CA -0.716 53.339 54.000 0.092 0.000 0.829 25 D CB -0.839 40.001 40.800 0.066 0.000 1.023 25 D HN 0.282 8.652 8.370 -0.000 0.000 0.499 26 Y N 1.909 122.226 120.300 0.028 0.000 2.336 26 Y HA 0.400 4.952 4.550 0.003 0.000 0.335 26 Y C -0.281 175.629 175.900 0.017 0.000 1.046 26 Y CA -0.975 57.137 58.100 0.019 0.000 1.198 26 Y CB 0.803 39.284 38.460 0.034 0.000 1.182 26 Y HN -0.180 8.100 8.280 -0.000 0.000 0.502 27 M N 8.304 127.599 119.600 -0.508 0.000 2.144 27 M HA 0.336 4.818 4.480 0.004 0.000 0.356 27 M C -0.845 175.091 176.300 -0.608 0.000 1.217 27 M CA -0.371 54.681 55.300 -0.414 0.000 1.087 27 M CB 0.525 32.966 32.600 -0.265 0.000 1.609 27 M HN 0.540 8.830 8.290 -0.000 0.000 0.467 28 I N 2.649 123.012 120.570 -0.346 0.000 2.321 28 I HA 0.228 4.400 4.170 0.004 0.000 0.291 28 I C 0.388 176.453 176.117 -0.086 0.000 0.998 28 I CA -0.451 60.651 61.300 -0.329 0.000 1.227 28 I CB 1.481 39.168 38.000 -0.521 0.000 1.368 28 I HN 0.557 8.767 8.210 -0.000 0.000 0.466 29 T N 7.472 121.974 114.554 -0.087 0.000 2.851 29 T HA 0.442 4.794 4.350 0.004 0.000 0.298 29 T C -0.469 174.332 174.700 0.168 0.000 0.977 29 T CA -0.010 62.106 62.100 0.027 0.000 1.126 29 T CB 0.644 69.503 68.868 -0.015 0.000 0.916 29 T HN 0.282 8.522 8.240 -0.000 0.000 0.529 30 L N 4.306 125.705 121.223 0.293 0.000 2.562 30 L HA 0.413 4.755 4.340 0.004 0.000 0.266 30 L C -1.131 175.931 176.870 0.320 0.000 0.949 30 L CA -0.641 54.414 54.840 0.358 0.000 0.879 30 L CB 1.738 44.088 42.059 0.485 0.000 1.278 30 L HN 0.389 8.619 8.230 -0.000 0.000 0.404 31 N N 4.070 122.895 118.700 0.210 0.000 2.406 31 N HA 0.068 4.810 4.740 0.004 0.000 0.265 31 N C -1.121 174.521 175.510 0.221 0.000 1.203 31 N CA 0.054 53.209 53.050 0.176 0.000 0.945 31 N CB 0.251 38.801 38.487 0.104 0.000 1.165 31 N HN 0.510 8.890 8.380 -0.000 0.000 0.485 32 Y N 2.156 122.526 120.300 0.116 0.000 2.319 32 Y HA 0.151 4.702 4.550 0.003 0.000 0.328 32 Y C 0.074 175.988 175.900 0.024 0.000 1.133 32 Y CA -0.642 57.509 58.100 0.086 0.000 1.265 32 Y CB 0.814 39.400 38.460 0.209 0.000 1.218 32 Y HN 0.184 8.464 8.280 -0.000 0.000 0.508 33 V N 7.086 126.724 119.914 -0.460 0.000 2.389 33 V HA 0.340 4.462 4.120 0.004 0.000 0.264 33 V C 0.407 176.165 176.094 -0.560 0.000 1.049 33 V CA -0.718 61.360 62.300 -0.371 0.000 0.932 33 V CB -0.103 31.565 31.823 -0.259 0.000 1.011 33 V HN 0.977 9.167 8.190 -0.000 0.000 0.475 34 A N 4.443 127.115 122.820 -0.248 0.000 2.566 34 A HA 0.470 4.793 4.320 0.004 0.000 0.245 34 A C 1.300 178.780 177.584 -0.172 0.000 1.056 34 A CA 0.669 52.617 52.037 -0.148 0.000 0.757 34 A CB -0.528 18.453 19.000 -0.031 0.000 0.979 34 A HN 2.255 10.405 8.150 -0.000 0.000 0.508 35 G N 2.016 110.727 108.800 -0.148 0.000 2.470 35 G HA2 -0.174 3.788 3.960 0.004 0.000 0.286 35 G HA3 -0.174 3.788 3.960 0.004 0.000 0.286 35 G C 0.201 174.969 174.900 -0.220 0.000 1.115 35 G CA 0.429 45.464 45.100 -0.109 0.000 1.122 35 G HN 1.224 9.514 8.290 -0.000 0.000 0.522 36 M N -0.732 118.622 119.600 -0.410 0.000 2.653 36 M HA 0.124 4.606 4.480 0.004 0.000 0.259 36 M C 1.673 177.670 176.300 -0.506 0.000 1.244 36 M CA 1.065 55.859 55.300 -0.843 0.000 1.163 36 M CB 0.134 32.038 32.600 -1.159 0.000 1.309 36 M HN 0.234 8.524 8.290 -0.000 0.000 0.509 37 D N 0.481 120.760 120.400 -0.201 0.000 2.183 37 D HA -0.108 4.534 4.640 0.004 0.000 0.203 37 D C 1.915 178.229 176.300 0.023 0.000 0.969 37 D CA 1.711 55.674 54.000 -0.062 0.000 0.842 37 D CB -0.062 40.734 40.800 -0.006 0.000 0.957 37 D HN 0.453 8.823 8.370 -0.000 0.000 0.484 38 V N -1.068 118.863 119.914 0.029 0.000 2.374 38 V HA 0.063 4.185 4.120 0.004 0.000 0.241 38 V C 1.196 177.359 176.094 0.115 0.000 1.034 38 V CA 0.069 62.408 62.300 0.065 0.000 1.037 38 V CB -0.734 31.115 31.823 0.044 0.000 0.682 38 V HN -0.120 8.070 8.190 -0.000 0.000 0.463 39 L N 2.469 123.779 121.223 0.145 0.000 2.483 39 L HA 0.331 4.674 4.340 0.004 0.000 0.275 39 L C -1.832 175.215 176.870 0.294 0.000 1.220 39 L CA -1.131 53.824 54.840 0.191 0.000 0.833 39 L CB -0.352 41.824 42.059 0.195 0.000 1.102 39 L HN 0.236 8.466 8.230 -0.000 0.000 0.490 40 P HA 0.071 4.491 4.420 -0.000 0.000 0.272 40 P C 0.400 177.624 177.300 -0.126 0.000 1.230 40 P CA -0.208 62.963 63.100 0.117 0.000 0.788 40 P CB 0.702 32.506 31.700 0.174 0.000 0.949 41 S N 1.907 117.498 115.700 -0.182 0.000 2.401 41 S HA -0.321 4.151 4.470 0.004 0.000 0.236 41 S C 1.915 176.013 174.600 -0.837 0.000 1.058 41 S CA 2.026 59.804 58.200 -0.704 0.000 1.151 41 S CB -2.177 60.875 63.200 -0.246 0.000 1.049 41 S HN 0.739 9.049 8.310 -0.000 0.000 0.432 42 H N 0.910 119.810 119.070 -0.283 0.000 2.492 42 H HA -0.070 4.489 4.556 0.003 0.000 0.296 42 H C 2.096 177.290 175.328 -0.223 0.000 1.095 42 H CA 1.494 57.479 56.048 -0.104 0.000 1.281 42 H CB -1.565 28.291 29.762 0.156 0.000 1.374 42 H HN 0.549 8.829 8.280 -0.000 0.000 0.545 43 c N 0.683 118.740 118.600 -0.905 0.000 2.450 43 c HA -0.044 4.528 4.570 0.004 0.000 0.279 43 c C 2.414 176.361 174.090 -0.240 0.000 1.335 43 c CA 0.704 56.696 56.329 -0.562 0.000 1.749 43 c CB -1.031 41.247 42.510 -0.387 0.000 1.963 43 c HN 0.939 9.169 8.230 -0.000 0.000 0.501 44 W N -2.013 119.181 121.300 -0.177 0.000 2.661 44 W HA 0.341 5.003 4.660 0.003 0.000 0.288 44 W C 1.533 177.965 176.519 -0.145 0.000 1.014 44 W CA -0.195 57.057 57.345 -0.156 0.000 1.396 44 W CB -1.174 28.180 29.460 -0.178 0.000 0.963 44 W HN 0.075 8.255 8.180 -0.000 0.000 0.584 45 L N 2.887 123.782 121.223 -0.547 0.000 1.976 45 L HA -0.244 4.099 4.340 0.004 0.000 0.223 45 L C 3.010 179.788 176.870 -0.153 0.000 1.081 45 L CA 2.983 57.581 54.840 -0.404 0.000 0.784 45 L CB -1.137 40.512 42.059 -0.683 0.000 0.896 45 L HN 0.022 8.252 8.230 -0.000 0.000 0.438 46 R N -0.733 119.647 120.500 -0.200 0.000 2.096 46 R HA -0.206 4.136 4.340 0.004 0.000 0.240 46 R C 2.032 178.304 176.300 -0.047 0.000 1.139 46 R CA 2.131 58.158 56.100 -0.121 0.000 0.952 46 R CB -0.432 29.806 30.300 -0.104 0.000 0.854 46 R HN 0.556 8.826 8.270 -0.000 0.000 0.436 47 D N -0.182 120.212 120.400 -0.011 0.000 2.117 47 D HA -0.183 4.459 4.640 0.004 0.000 0.197 47 D C 1.949 178.267 176.300 0.029 0.000 0.987 47 D CA 1.155 55.164 54.000 0.016 0.000 0.829 47 D CB -0.079 40.738 40.800 0.029 0.000 0.961 47 D HN 0.251 8.621 8.370 -0.000 0.000 0.460 48 M N 0.653 120.299 119.600 0.077 0.000 2.132 48 M HA -0.093 4.389 4.480 0.004 0.000 0.263 48 M C 2.441 178.743 176.300 0.002 0.000 1.065 48 M CA 0.595 55.927 55.300 0.054 0.000 1.122 48 M CB -0.854 31.834 32.600 0.146 0.000 1.365 48 M HN -0.121 8.169 8.290 -0.000 0.000 0.411 49 V N 0.379 120.283 119.914 -0.016 0.000 2.392 49 V HA -0.271 3.851 4.120 0.004 0.000 0.249 49 V C 2.366 178.439 176.094 -0.036 0.000 1.059 49 V CA 1.509 63.768 62.300 -0.068 0.000 1.051 49 V CB -0.558 31.195 31.823 -0.117 0.000 0.658 49 V HN 0.361 8.551 8.190 -0.000 0.000 0.455 50 I N -0.605 119.954 120.570 -0.018 0.000 2.226 50 I HA -0.228 3.944 4.170 0.004 0.000 0.245 50 I C 2.684 178.815 176.117 0.024 0.000 1.100 50 I CA 1.221 62.521 61.300 0.000 0.000 1.374 50 I CB -0.368 37.633 38.000 0.002 0.000 1.057 50 I HN 0.290 8.500 8.210 -0.000 0.000 0.413 51 Q N 0.350 120.167 119.800 0.029 0.000 2.119 51 Q HA -0.111 4.231 4.340 0.004 0.000 0.201 51 Q C 2.373 178.423 176.000 0.083 0.000 0.972 51 Q CA 1.435 57.271 55.803 0.056 0.000 0.847 51 Q CB -0.353 28.418 28.738 0.055 0.000 0.903 51 Q HN 0.539 8.809 8.270 -0.000 0.000 0.433 52 L N 0.028 121.281 121.223 0.051 0.000 2.056 52 L HA -0.149 4.194 4.340 0.004 0.000 0.207 52 L C 2.596 179.562 176.870 0.160 0.000 1.078 52 L CA 1.087 55.986 54.840 0.097 0.000 0.749 52 L CB -0.510 41.558 42.059 0.015 0.000 0.901 52 L HN 0.174 8.404 8.230 -0.000 0.000 0.433 53 S N 0.232 115.989 115.700 0.095 0.000 2.359 53 S HA -0.180 4.292 4.470 0.004 0.000 0.224 53 S C 2.005 176.661 174.600 0.094 0.000 1.035 53 S CA 1.351 59.603 58.200 0.087 0.000 1.018 53 S CB -0.212 63.014 63.200 0.042 0.000 0.876 53 S HN 0.288 8.598 8.310 -0.000 0.000 0.448 54 L N 0.745 122.019 121.223 0.085 0.000 2.017 54 L HA -0.078 4.264 4.340 0.004 0.000 0.208 54 L C 2.837 179.766 176.870 0.099 0.000 1.073 54 L CA 1.494 56.381 54.840 0.080 0.000 0.745 54 L CB -0.785 41.316 42.059 0.070 0.000 0.894 54 L HN 0.299 8.529 8.230 -0.000 0.000 0.432 55 S N 0.082 115.868 115.700 0.145 0.000 2.370 55 S HA -0.141 4.331 4.470 0.004 0.000 0.226 55 S C 1.973 176.644 174.600 0.118 0.000 1.033 55 S CA 1.254 59.548 58.200 0.156 0.000 1.011 55 S CB -0.321 63.075 63.200 0.327 0.000 0.852 55 S HN 0.281 8.591 8.310 -0.000 0.000 0.457 56 L N 0.888 122.225 121.223 0.189 0.000 2.201 56 L HA -0.098 4.245 4.340 0.004 0.000 0.212 56 L C 2.569 179.491 176.870 0.086 0.000 1.105 56 L CA 0.998 55.928 54.840 0.151 0.000 0.775 56 L CB -0.872 41.313 42.059 0.210 0.000 0.913 56 L HN 0.323 8.553 8.230 -0.000 0.000 0.440 57 T N -1.283 113.319 114.554 0.081 0.000 2.737 57 T HA -0.157 4.195 4.350 0.004 0.000 0.265 57 T C 1.893 176.628 174.700 0.058 0.000 1.038 57 T CA 1.896 64.031 62.100 0.058 0.000 1.144 57 T CB -0.156 68.745 68.868 0.055 0.000 0.866 57 T HN 0.317 8.557 8.240 -0.000 0.000 0.434 58 T N 2.468 117.057 114.554 0.058 0.000 2.821 58 T HA 0.098 4.450 4.350 0.004 0.000 0.267 58 T C 1.925 176.665 174.700 0.067 0.000 1.046 58 T CA 0.524 62.655 62.100 0.052 0.000 1.139 58 T CB -0.370 68.521 68.868 0.037 0.000 0.871 58 T HN 0.171 8.411 8.240 -0.000 0.000 0.454 59 L N 0.613 121.878 121.223 0.071 0.000 2.012 59 L HA -0.094 4.248 4.340 0.004 0.000 0.210 59 L C 2.417 179.431 176.870 0.240 0.000 1.073 59 L CA 1.405 56.327 54.840 0.137 0.000 0.748 59 L CB -0.429 41.683 42.059 0.087 0.000 0.891 59 L HN 0.256 8.486 8.230 -0.000 0.000 0.431 60 L N 0.379 121.692 121.223 0.150 0.000 2.187 60 L HA -0.276 4.066 4.340 0.004 0.000 0.213 60 L C 1.923 178.923 176.870 0.217 0.000 1.100 60 L CA 2.087 57.003 54.840 0.126 0.000 0.765 60 L CB -0.671 41.341 42.059 -0.078 0.000 0.904 60 L HN 0.321 8.551 8.230 -0.000 0.000 0.437 61 D N -1.068 119.420 120.400 0.147 0.000 2.263 61 D HA -0.187 4.455 4.640 0.004 0.000 0.208 61 D C 1.772 178.115 176.300 0.072 0.000 0.971 61 D CA 0.787 54.858 54.000 0.118 0.000 0.867 61 D CB 0.121 40.963 40.800 0.071 0.000 0.929 61 D HN 0.091 8.461 8.370 -0.000 0.000 0.492 62 K N -0.903 119.503 120.400 0.011 0.000 2.459 62 K HA 0.177 4.499 4.320 0.004 0.000 0.193 62 K C -0.420 175.831 176.600 -0.582 0.000 1.030 62 K CA 0.175 56.289 56.287 -0.290 0.000 1.026 62 K CB -0.003 32.239 32.500 -0.430 0.000 0.809 62 K HN 0.171 8.421 8.250 -0.000 0.000 0.504 63 F N -1.407 118.607 119.950 0.106 0.000 2.618 63 F HA 0.492 5.022 4.527 0.005 0.000 0.332 63 F C 0.380 176.290 175.800 0.184 0.000 1.061 63 F CA -1.096 56.991 58.000 0.145 0.000 0.974 63 F CB 1.755 40.872 39.000 0.194 0.000 1.310 63 F HN -0.461 7.839 8.300 -0.000 0.000 0.491 64 S N -0.194 115.668 115.700 0.269 0.000 2.542 64 S HA 0.296 4.768 4.470 0.004 0.000 0.293 64 S C -1.018 173.453 174.600 -0.216 0.000 1.089 64 S CA -0.971 57.217 58.200 -0.021 0.000 0.961 64 S CB 1.605 64.790 63.200 -0.025 0.000 1.062 64 S HN 0.601 8.911 8.310 -0.000 0.000 0.483 65 N N 1.829 120.200 118.700 -0.549 0.000 2.401 65 N HA 0.163 4.905 4.740 0.004 0.000 0.255 65 N C 0.606 175.990 175.510 -0.210 0.000 1.110 65 N CA -0.277 52.459 53.050 -0.524 0.000 0.949 65 N CB 0.292 38.378 38.487 -0.669 0.000 1.110 65 N HN 0.465 8.845 8.380 -0.000 0.000 0.490 66 I N 2.280 122.784 120.570 -0.109 0.000 2.641 66 I HA 0.177 4.349 4.170 0.004 0.000 0.232 66 I C 0.439 176.527 176.117 -0.049 0.000 1.060 66 I CA 1.337 62.602 61.300 -0.058 0.000 1.417 66 I CB -0.236 37.750 38.000 -0.024 0.000 1.227 66 I HN 0.382 8.592 8.210 -0.000 0.000 0.434 67 S N -0.945 114.735 115.700 -0.032 0.000 3.359 67 S HA 0.240 4.712 4.470 0.004 0.000 0.323 67 S C 0.856 175.447 174.600 -0.015 0.000 1.143 67 S CA -0.181 58.005 58.200 -0.024 0.000 0.989 67 S CB 0.935 64.124 63.200 -0.018 0.000 1.375 67 S HN 0.374 8.684 8.310 -0.000 0.000 0.728 68 E N 0.753 120.946 120.200 -0.011 0.000 2.047 68 E HA 0.008 4.360 4.350 0.004 0.000 0.191 68 E C 0.958 177.555 176.600 -0.006 0.000 0.987 68 E CA 0.677 57.074 56.400 -0.006 0.000 0.799 68 E CB -0.766 28.931 29.700 -0.006 0.000 0.752 68 E HN 0.675 9.035 8.360 -0.000 0.000 0.449 69 G N 1.517 110.311 108.800 -0.009 0.000 2.257 69 G HA2 -0.076 3.886 3.960 0.004 0.000 0.235 69 G HA3 -0.076 3.886 3.960 0.004 0.000 0.235 69 G C -0.083 174.809 174.900 -0.014 0.000 1.225 69 G CA -0.231 44.862 45.100 -0.012 0.000 0.878 69 G HN 0.297 8.587 8.290 -0.000 0.000 0.505 70 L N 2.606 123.816 121.223 -0.021 0.000 2.827 70 L HA 0.016 4.358 4.340 0.004 0.000 0.280 70 L C 1.322 178.167 176.870 -0.042 0.000 1.122 70 L CA -0.137 54.683 54.840 -0.033 0.000 1.044 70 L CB -0.703 41.330 42.059 -0.044 0.000 1.402 70 L HN 0.681 8.911 8.230 -0.000 0.000 0.467 71 S N 1.384 117.065 115.700 -0.030 0.000 2.693 71 S HA 0.293 4.765 4.470 0.004 0.000 0.276 71 S C 0.991 175.530 174.600 -0.101 0.000 1.192 71 S CA -1.004 57.174 58.200 -0.037 0.000 0.994 71 S CB 1.339 64.548 63.200 0.015 0.000 1.012 71 S HN 0.488 8.798 8.310 -0.000 0.000 0.550 72 N N 0.243 118.833 118.700 -0.184 0.000 2.166 72 N HA -0.105 4.637 4.740 0.004 0.000 0.186 72 N C 1.293 176.535 175.510 -0.446 0.000 1.019 72 N CA 1.385 54.185 53.050 -0.417 0.000 0.856 72 N CB -0.906 37.154 38.487 -0.713 0.000 0.993 72 N HN 0.777 9.157 8.380 -0.000 0.000 0.426 73 Y N 1.469 121.548 120.300 -0.368 0.000 2.097 73 Y HA -0.252 4.300 4.550 0.003 0.000 0.282 73 Y C 2.797 178.615 175.900 -0.137 0.000 1.152 73 Y CA 2.038 60.022 58.100 -0.193 0.000 1.136 73 Y CB -0.574 37.872 38.460 -0.024 0.000 0.975 73 Y HN 0.041 8.321 8.280 -0.000 0.000 0.498 74 S N 0.274 116.039 115.700 0.107 0.000 2.359 74 S HA -0.223 4.250 4.470 0.004 0.000 0.222 74 S C 1.955 176.496 174.600 -0.098 0.000 1.038 74 S CA 2.021 60.246 58.200 0.042 0.000 1.051 74 S CB -0.707 62.514 63.200 0.035 0.000 0.944 74 S HN 0.469 8.779 8.310 -0.000 0.000 0.433 75 I N 1.839 122.322 120.570 -0.146 0.000 2.091 75 I HA -0.195 3.977 4.170 0.004 0.000 0.239 75 I C 2.459 178.450 176.117 -0.211 0.000 1.061 75 I CA 1.601 62.791 61.300 -0.184 0.000 1.317 75 I CB -1.581 36.274 38.000 -0.241 0.000 1.031 75 I HN 0.387 8.597 8.210 -0.000 0.000 0.401 76 I N 0.878 121.287 120.570 -0.268 0.000 2.194 76 I HA -0.347 3.825 4.170 0.004 0.000 0.246 76 I C 2.438 178.440 176.117 -0.192 0.000 1.093 76 I CA 1.746 62.916 61.300 -0.217 0.000 1.355 76 I CB -0.512 37.331 38.000 -0.260 0.000 1.046 76 I HN 0.306 8.516 8.210 -0.000 0.000 0.413 77 D N 1.455 121.679 120.400 -0.292 0.000 2.087 77 D HA -0.223 4.420 4.640 0.004 0.000 0.192 77 D C 2.109 178.347 176.300 -0.103 0.000 0.993 77 D CA 1.787 55.639 54.000 -0.248 0.000 0.828 77 D CB -0.041 40.590 40.800 -0.283 0.000 0.968 77 D HN 0.196 8.566 8.370 -0.000 0.000 0.448 78 K N -0.316 120.035 120.400 -0.081 0.000 2.103 78 K HA -0.059 4.263 4.320 0.004 0.000 0.207 78 K C 2.332 178.933 176.600 0.001 0.000 1.048 78 K CA 0.692 56.961 56.287 -0.031 0.000 0.930 78 K CB -0.121 32.360 32.500 -0.031 0.000 0.716 78 K HN 0.241 8.491 8.250 -0.000 0.000 0.444 79 L N -0.152 121.058 121.223 -0.021 0.000 2.201 79 L HA -0.090 4.252 4.340 0.004 0.000 0.212 79 L C 2.421 179.386 176.870 0.159 0.000 1.105 79 L CA 1.061 55.926 54.840 0.043 0.000 0.775 79 L CB -0.605 41.366 42.059 -0.147 0.000 0.913 79 L HN 0.361 8.591 8.230 -0.000 0.000 0.440 80 G N -0.389 108.460 108.800 0.082 0.000 2.394 80 G HA2 -0.174 3.788 3.960 0.004 0.000 0.215 80 G HA3 -0.174 3.788 3.960 0.004 0.000 0.215 80 G C 1.693 176.637 174.900 0.075 0.000 1.165 80 G CA 0.133 45.291 45.100 0.097 0.000 0.784 80 G HN 0.101 8.391 8.290 -0.000 0.000 0.535 81 K N 0.471 120.898 120.400 0.045 0.000 2.020 81 K HA -0.049 4.273 4.320 0.004 0.000 0.212 81 K C 2.448 179.066 176.600 0.031 0.000 1.050 81 K CA 0.929 57.234 56.287 0.030 0.000 0.929 81 K CB -0.580 31.932 32.500 0.021 0.000 0.714 81 K HN 0.383 8.633 8.250 -0.000 0.000 0.443 82 I N 0.450 121.055 120.570 0.058 0.000 2.091 82 I HA -0.287 3.886 4.170 0.004 0.000 0.239 82 I C 2.471 178.572 176.117 -0.026 0.000 1.061 82 I CA 1.189 62.511 61.300 0.036 0.000 1.317 82 I CB -0.476 37.597 38.000 0.121 0.000 1.031 82 I HN -0.070 8.140 8.210 -0.000 0.000 0.401 83 V N 0.864 120.801 119.914 0.039 0.000 2.626 83 V HA -0.262 3.860 4.120 0.004 0.000 0.252 83 V C 1.899 177.962 176.094 -0.051 0.000 1.067 83 V CA 2.025 64.302 62.300 -0.039 0.000 1.081 83 V CB -0.549 31.319 31.823 0.074 0.000 0.686 83 V HN 0.383 8.573 8.190 -0.000 0.000 0.468 84 D N 0.032 120.425 120.400 -0.011 0.000 2.117 84 D HA -0.134 4.509 4.640 0.004 0.000 0.198 84 D C 1.860 178.134 176.300 -0.044 0.000 0.982 84 D CA 1.476 55.468 54.000 -0.015 0.000 0.828 84 D CB -0.287 40.516 40.800 0.006 0.000 0.967 84 D HN 0.453 8.823 8.370 -0.000 0.000 0.464 85 D N 0.102 120.468 120.400 -0.057 0.000 2.144 85 D HA -0.076 4.566 4.640 0.004 0.000 0.199 85 D C 2.214 178.437 176.300 -0.128 0.000 0.984 85 D CA 0.332 54.289 54.000 -0.070 0.000 0.834 85 D CB -0.229 40.532 40.800 -0.064 0.000 0.955 85 D HN 0.225 8.595 8.370 -0.000 0.000 0.465 86 L N 0.074 121.167 121.223 -0.217 0.000 2.141 86 L HA -0.105 4.237 4.340 0.004 0.000 0.209 86 L C 2.318 179.072 176.870 -0.193 0.000 1.094 86 L CA 0.430 55.060 54.840 -0.350 0.000 0.763 86 L CB -0.265 41.486 42.059 -0.513 0.000 0.908 86 L HN -0.023 8.207 8.230 -0.000 0.000 0.437 87 V N 0.216 120.057 119.914 -0.120 0.000 2.427 87 V HA -0.249 3.873 4.120 0.004 0.000 0.248 87 V C 2.298 178.367 176.094 -0.042 0.000 1.051 87 V CA 1.460 63.718 62.300 -0.070 0.000 1.048 87 V CB -0.217 31.581 31.823 -0.042 0.000 0.666 87 V HN 0.372 8.562 8.190 -0.000 0.000 0.456 88 L N -1.229 119.972 121.223 -0.035 0.000 2.179 88 L HA -0.106 4.236 4.340 0.004 0.000 0.208 88 L C 2.406 179.280 176.870 0.007 0.000 1.096 88 L CA 0.969 55.803 54.840 -0.010 0.000 0.779 88 L CB -0.538 41.517 42.059 -0.006 0.000 0.922 88 L HN 0.403 8.633 8.230 -0.000 0.000 0.443 89 c N 0.059 118.661 118.600 0.003 0.000 2.500 89 c HA 0.033 4.605 4.570 0.004 0.000 0.273 89 c C 2.363 176.518 174.090 0.107 0.000 1.428 89 c CA 0.309 56.681 56.329 0.072 0.000 1.766 89 c CB -0.466 42.100 42.510 0.094 0.000 1.817 89 c HN 0.433 8.663 8.230 -0.000 0.000 0.543 90 M N -0.414 119.208 119.600 0.037 0.000 2.337 90 M HA 0.122 4.604 4.480 0.004 0.000 0.256 90 M C 1.709 178.015 176.300 0.011 0.000 1.075 90 M CA 0.533 55.840 55.300 0.011 0.000 1.024 90 M CB -0.429 32.136 32.600 -0.059 0.000 1.429 90 M HN 0.306 8.596 8.290 -0.000 0.000 0.497 91 E N 1.763 121.972 120.200 0.015 0.000 2.076 91 E HA -0.144 4.208 4.350 0.004 0.000 0.190 91 E C 1.736 178.352 176.600 0.027 0.000 0.979 91 E CA 1.391 57.800 56.400 0.015 0.000 0.807 91 E CB 0.122 29.828 29.700 0.010 0.000 0.761 91 E HN 0.607 8.967 8.360 -0.000 0.000 0.454 92 E N -0.474 119.749 120.200 0.038 0.000 2.268 92 E HA -0.111 4.241 4.350 0.004 0.000 0.195 92 E C 0.889 177.519 176.600 0.050 0.000 0.995 92 E CA 0.955 57.380 56.400 0.041 0.000 0.836 92 E CB -0.132 29.596 29.700 0.046 0.000 0.763 92 E HN 0.105 8.465 8.360 -0.000 0.000 0.491 93 N N 0.939 119.680 118.700 0.068 0.000 2.230 93 N HA 0.159 4.901 4.740 0.004 0.000 0.202 93 N C -0.394 175.162 175.510 0.077 0.000 1.119 93 N CA 0.402 53.507 53.050 0.090 0.000 0.851 93 N CB 0.937 39.525 38.487 0.169 0.000 0.990 93 N HN 0.175 8.555 8.380 -0.000 0.000 0.497 94 A N 2.378 125.227 122.820 0.048 0.000 2.491 94 A HA 0.337 4.659 4.320 0.004 0.000 0.261 94 A C -1.820 175.785 177.584 0.035 0.000 1.101 94 A CA -0.664 51.395 52.037 0.035 0.000 0.772 94 A CB -0.228 18.784 19.000 0.021 0.000 1.043 94 A HN 0.022 8.172 8.150 -0.000 0.000 0.501 95 P HA 0.212 4.632 4.420 -0.000 0.000 0.272 95 P C -0.586 176.727 177.300 0.022 0.000 1.240 95 P CA -0.293 62.826 63.100 0.031 0.000 0.791 95 P CB 0.451 32.174 31.700 0.038 0.000 0.978 96 K N 1.945 122.355 120.400 0.017 0.000 2.219 96 K HA 0.147 4.469 4.320 0.004 0.000 0.280 96 K C -0.174 176.433 176.600 0.013 0.000 1.104 96 K CA -0.342 55.953 56.287 0.013 0.000 0.925 96 K CB -0.568 31.938 32.500 0.010 0.000 1.261 96 K HN 0.460 8.710 8.250 -0.000 0.000 0.445 97 N N 2.913 121.621 118.700 0.013 0.000 2.412 97 N HA 0.080 4.822 4.740 0.004 0.000 0.258 97 N C -0.577 174.939 175.510 0.010 0.000 1.236 97 N CA 0.247 53.304 53.050 0.012 0.000 0.882 97 N CB 0.489 38.982 38.487 0.011 0.000 1.066 97 N HN 0.376 8.756 8.380 -0.000 0.000 0.465 98 I N 0.558 121.134 120.570 0.010 0.000 2.571 98 I HA 0.180 4.353 4.170 0.004 0.000 0.289 98 I C -0.653 175.470 176.117 0.008 0.000 1.115 98 I CA -1.252 60.053 61.300 0.008 0.000 1.045 98 I CB 1.895 39.900 38.000 0.008 0.000 1.238 98 I HN 0.744 8.954 8.210 -0.000 0.000 0.424 99 K N 4.891 125.295 120.400 0.007 0.000 4.789 99 K HA -0.205 4.117 4.320 0.004 0.000 0.290 99 K C -0.824 175.781 176.600 0.008 0.000 0.798 99 K CA 0.958 57.249 56.287 0.007 0.000 0.860 99 K CB -1.271 31.233 32.500 0.006 0.000 1.852 99 K HN 0.762 9.012 8.250 -0.000 0.000 0.413 100 E N 0.481 120.686 120.200 0.008 0.000 2.313 100 E HA 0.338 4.690 4.350 0.004 0.000 0.280 100 E C -0.957 175.647 176.600 0.007 0.000 0.898 100 E CA -1.026 55.378 56.400 0.008 0.000 0.803 100 E CB 2.177 31.882 29.700 0.009 0.000 1.286 100 E HN 0.295 8.655 8.360 -0.000 0.000 0.401 101 S N 3.339 119.043 115.700 0.006 0.000 2.745 101 S HA 0.231 4.703 4.470 0.004 0.000 0.232 101 S C -1.587 173.016 174.600 0.005 0.000 0.804 101 S CA -0.437 57.766 58.200 0.005 0.000 1.071 101 S CB -0.103 63.100 63.200 0.006 0.000 1.480 101 S HN 0.558 8.868 8.310 -0.000 0.000 0.467 102 P HA -0.051 4.369 4.420 -0.000 0.000 0.217 102 P C -0.378 176.924 177.300 0.004 0.000 0.848 102 P CA 1.314 64.416 63.100 0.003 0.000 1.049 102 P CB 0.172 31.872 31.700 0.002 0.000 0.690 103 K N -1.912 118.489 120.400 0.003 0.000 2.575 103 K HA 0.289 4.611 4.320 0.004 0.000 0.271 103 K C -1.172 175.430 176.600 0.004 0.000 1.013 103 K CA -0.485 55.805 56.287 0.004 0.000 0.939 103 K CB 0.671 33.174 32.500 0.005 0.000 1.328 103 K HN -0.164 8.086 8.250 -0.000 0.000 0.450 104 R N 2.728 123.233 120.500 0.007 0.000 2.595 104 R HA 0.007 4.349 4.340 0.004 0.000 0.269 104 R C -2.082 174.224 176.300 0.011 0.000 0.977 104 R CA -0.733 55.373 56.100 0.010 0.000 1.093 104 R CB -0.627 29.680 30.300 0.013 0.000 0.904 104 R HN 0.508 8.777 8.270 -0.000 0.000 0.425 105 P HA -0.016 4.404 4.420 -0.000 0.000 0.266 105 P C -0.585 176.743 177.300 0.046 0.000 1.195 105 P CA 0.071 63.184 63.100 0.022 0.000 0.768 105 P CB 0.428 32.144 31.700 0.027 0.000 0.838 106 E N 1.661 121.901 120.200 0.067 0.000 2.316 106 E HA 0.095 4.447 4.350 0.004 0.000 0.275 106 E C -0.605 176.052 176.600 0.096 0.000 1.029 106 E CA -0.306 56.138 56.400 0.074 0.000 0.871 106 E CB 0.337 30.088 29.700 0.086 0.000 1.022 106 E HN 0.314 8.674 8.360 -0.000 0.000 0.418 107 T N 5.855 120.441 114.554 0.053 0.000 2.738 107 T HA 0.232 4.584 4.350 0.004 0.000 0.293 107 T C -0.213 174.486 174.700 -0.003 0.000 0.913 107 T CA -0.041 62.086 62.100 0.044 0.000 1.103 107 T CB 0.170 69.049 68.868 0.018 0.000 0.880 107 T HN 0.379 8.619 8.240 -0.000 0.000 0.526 108 R N 1.686 122.184 120.500 -0.003 0.000 2.888 108 R HA 0.694 5.036 4.340 0.004 0.000 0.266 108 R C -0.514 175.606 176.300 -0.301 0.000 1.020 108 R CA -0.970 54.994 56.100 -0.226 0.000 0.963 108 R CB 1.736 31.790 30.300 -0.410 0.000 1.197 108 R HN 0.633 8.903 8.270 -0.000 0.000 0.481 109 S N 0.850 116.239 115.700 -0.518 0.000 2.502 109 S HA 0.712 5.185 4.470 0.004 0.000 0.304 109 S C -0.829 173.423 174.600 -0.581 0.000 1.097 109 S CA -0.751 57.230 58.200 -0.365 0.000 1.045 109 S CB 0.765 63.825 63.200 -0.234 0.000 1.019 109 S HN 0.360 8.670 8.310 -0.000 0.000 0.481 110 F N 0.597 120.509 119.950 -0.063 0.000 2.611 110 F HA 0.657 5.187 4.527 0.004 0.000 0.324 110 F C 0.975 176.758 175.800 -0.029 0.000 1.061 110 F CA -0.884 57.093 58.000 -0.037 0.000 0.954 110 F CB 1.543 40.550 39.000 0.012 0.000 1.301 110 F HN 0.740 9.040 8.300 -0.000 0.000 0.482 111 T N -1.869 112.814 114.554 0.215 0.000 2.849 111 T HA 0.267 4.619 4.350 0.004 0.000 0.284 111 T C -2.209 172.625 174.700 0.223 0.000 1.004 111 T CA -1.601 60.594 62.100 0.158 0.000 1.021 111 T CB 1.334 70.282 68.868 0.134 0.000 1.013 111 T HN 0.245 8.485 8.240 -0.000 0.000 0.527 112 P HA -0.142 4.278 4.420 -0.000 0.000 0.215 112 P C 1.762 179.300 177.300 0.396 0.000 1.157 112 P CA 0.862 64.176 63.100 0.356 0.000 0.874 112 P CB 0.057 31.962 31.700 0.343 0.000 0.790 113 E N 0.113 120.472 120.200 0.265 0.000 2.049 113 E HA -0.254 4.099 4.350 0.004 0.000 0.198 113 E C 1.913 178.626 176.600 0.187 0.000 1.007 113 E CA 1.686 58.212 56.400 0.211 0.000 0.809 113 E CB -0.402 29.381 29.700 0.138 0.000 0.749 113 E HN 0.343 8.703 8.360 -0.000 0.000 0.450 114 E N -0.547 119.749 120.200 0.160 0.000 2.051 114 E HA -0.174 4.178 4.350 0.004 0.000 0.192 114 E C 2.003 178.579 176.600 -0.041 0.000 0.991 114 E CA 1.078 57.533 56.400 0.091 0.000 0.799 114 E CB -0.339 29.477 29.700 0.195 0.000 0.748 114 E HN 0.211 8.571 8.360 -0.000 0.000 0.449 115 F N 0.289 120.143 119.950 -0.160 0.000 2.126 115 F HA -0.211 4.318 4.527 0.003 0.000 0.299 115 F C 1.610 177.144 175.800 -0.443 0.000 1.096 115 F CA 1.476 59.227 58.000 -0.414 0.000 1.255 115 F CB -0.093 38.653 39.000 -0.424 0.000 0.997 115 F HN -0.057 8.243 8.300 -0.000 0.000 0.479 116 F N -1.037 118.982 119.950 0.116 0.000 2.710 116 F HA 0.004 4.533 4.527 0.004 0.000 0.298 116 F C 2.619 178.442 175.800 0.039 0.000 1.137 116 F CA 0.812 58.846 58.000 0.056 0.000 1.444 116 F CB -0.621 38.416 39.000 0.062 0.000 1.111 116 F HN -0.011 8.289 8.300 -0.000 0.000 0.580 117 S N 0.596 116.347 115.700 0.085 0.000 2.371 117 S HA -0.115 4.357 4.470 0.004 0.000 0.224 117 S C 2.090 176.668 174.600 -0.038 0.000 1.029 117 S CA 1.121 59.349 58.200 0.046 0.000 0.978 117 S CB -0.290 62.916 63.200 0.011 0.000 0.833 117 S HN 0.348 8.658 8.310 -0.000 0.000 0.466 118 I N 0.442 120.894 120.570 -0.198 0.000 2.315 118 I HA -0.098 4.074 4.170 0.004 0.000 0.248 118 I C 2.092 178.081 176.117 -0.214 0.000 1.117 118 I CA 1.166 62.293 61.300 -0.289 0.000 1.404 118 I CB -0.392 37.283 38.000 -0.541 0.000 1.071 118 I HN 0.347 8.557 8.210 -0.000 0.000 0.419 119 F N 2.043 121.779 119.950 -0.356 0.000 2.051 119 F HA -0.240 4.288 4.527 0.002 0.000 0.296 119 F C 2.200 177.972 175.800 -0.045 0.000 1.122 119 F CA 2.065 59.934 58.000 -0.218 0.000 1.201 119 F CB -0.514 38.424 39.000 -0.103 0.000 0.978 119 F HN 0.037 8.337 8.300 -0.000 0.000 0.472 120 N N -0.162 118.706 118.700 0.280 0.000 2.061 120 N HA -0.217 4.525 4.740 0.004 0.000 0.193 120 N C 1.936 177.479 175.510 0.055 0.000 1.030 120 N CA 1.298 54.457 53.050 0.182 0.000 0.856 120 N CB -0.185 38.421 38.487 0.200 0.000 1.023 120 N HN 0.257 8.637 8.380 -0.000 0.000 0.424 121 R N 0.554 121.077 120.500 0.039 0.000 2.091 121 R HA -0.068 4.274 4.340 0.004 0.000 0.238 121 R C 2.288 178.657 176.300 0.115 0.000 1.136 121 R CA 1.279 57.419 56.100 0.068 0.000 0.959 121 R CB -0.359 29.957 30.300 0.027 0.000 0.856 121 R HN 0.204 8.474 8.270 -0.000 0.000 0.437 122 S N 0.792 116.515 115.700 0.038 0.000 2.382 122 S HA -0.096 4.376 4.470 0.004 0.000 0.228 122 S C 1.939 176.523 174.600 -0.026 0.000 1.027 122 S CA 0.872 59.112 58.200 0.067 0.000 0.991 122 S CB -0.113 63.029 63.200 -0.097 0.000 0.823 122 S HN 0.168 8.478 8.310 -0.000 0.000 0.469 123 I N 2.393 122.879 120.570 -0.140 0.000 2.202 123 I HA -0.133 4.039 4.170 0.004 0.000 0.242 123 I C 1.928 178.094 176.117 0.081 0.000 1.091 123 I CA 1.337 62.587 61.300 -0.084 0.000 1.368 123 I CB -1.368 36.566 38.000 -0.110 0.000 1.058 123 I HN 0.227 8.437 8.210 -0.000 0.000 0.410 124 D N 1.152 121.600 120.400 0.081 0.000 2.117 124 D HA -0.108 4.534 4.640 0.004 0.000 0.197 124 D C 2.183 178.551 176.300 0.115 0.000 0.987 124 D CA 1.523 55.583 54.000 0.101 0.000 0.829 124 D CB -0.091 40.764 40.800 0.093 0.000 0.961 124 D HN 0.285 8.655 8.370 -0.000 0.000 0.460 125 A N 0.063 122.962 122.820 0.133 0.000 2.125 125 A HA -0.144 4.178 4.320 0.004 0.000 0.219 125 A C 1.881 179.516 177.584 0.085 0.000 1.156 125 A CA 0.711 52.808 52.037 0.100 0.000 0.671 125 A CB -0.730 18.326 19.000 0.093 0.000 0.794 125 A HN 0.257 8.407 8.150 -0.000 0.000 0.459 126 F N 0.006 119.935 119.950 -0.036 0.000 2.387 126 F HA 0.132 4.661 4.527 0.002 0.000 0.294 126 F C 1.970 177.803 175.800 0.056 0.000 1.093 126 F CA 1.140 59.117 58.000 -0.039 0.000 1.420 126 F CB 0.008 38.946 39.000 -0.103 0.000 1.086 126 F HN 0.053 8.353 8.300 -0.000 0.000 0.531 127 K N 0.126 120.582 120.400 0.095 0.000 2.057 127 K HA -0.169 4.154 4.320 0.004 0.000 0.207 127 K C 0.984 177.548 176.600 -0.061 0.000 1.049 127 K CA 1.731 58.027 56.287 0.016 0.000 0.931 127 K CB -0.425 32.124 32.500 0.082 0.000 0.714 127 K HN 0.388 8.638 8.250 -0.000 0.000 0.440 128 D N -0.643 119.745 120.400 -0.019 0.000 2.358 128 D HA -0.060 4.582 4.640 0.004 0.000 0.224 128 D C 1.096 177.363 176.300 -0.054 0.000 1.123 128 D CA -0.179 53.798 54.000 -0.037 0.000 0.833 128 D CB -0.234 40.561 40.800 -0.008 0.000 0.946 128 D HN 0.074 8.444 8.370 -0.000 0.000 0.505 129 F N 1.258 121.062 119.950 -0.242 0.000 2.335 129 F HA 0.213 4.741 4.527 0.003 0.000 0.296 129 F C 0.828 176.471 175.800 -0.261 0.000 1.091 129 F CA 0.225 58.069 58.000 -0.259 0.000 1.399 129 F CB -0.004 38.792 39.000 -0.339 0.000 1.067 129 F HN -0.178 8.122 8.300 -0.000 0.000 0.520 130 M N 1.474 120.918 119.600 -0.260 0.000 2.217 130 M HA 0.177 4.659 4.480 0.004 0.000 0.354 130 M C 0.509 176.666 176.300 -0.238 0.000 1.225 130 M CA -0.215 54.923 55.300 -0.270 0.000 1.137 130 M CB 0.512 32.986 32.600 -0.210 0.000 1.576 130 M HN -0.110 8.180 8.290 -0.000 0.000 0.461 131 V N 1.599 121.372 119.914 -0.236 0.000 6.016 131 V HA -0.185 3.937 4.120 0.004 0.000 0.265 131 V C 0.100 176.079 176.094 -0.192 0.000 0.621 131 V CA 1.020 63.210 62.300 -0.183 0.000 0.592 131 V CB -2.294 29.455 31.823 -0.124 0.000 0.298 131 V HN 1.121 9.311 8.190 -0.000 0.000 0.615 132 A N 1.659 124.325 122.820 -0.257 0.000 2.574 132 A HA 0.854 5.176 4.320 0.004 0.000 0.297 132 A C -0.051 177.378 177.584 -0.258 0.000 1.062 132 A CA 0.125 52.025 52.037 -0.228 0.000 0.686 132 A CB 1.902 20.759 19.000 -0.238 0.000 1.285 132 A HN 1.559 9.709 8.150 -0.000 0.000 0.403 133 S N 0.537 116.121 115.700 -0.194 0.000 2.474 133 S HA 0.468 4.940 4.470 0.004 0.000 0.276 133 S C -0.868 173.595 174.600 -0.228 0.000 1.227 133 S CA -0.063 58.022 58.200 -0.191 0.000 1.050 133 S CB 0.078 63.201 63.200 -0.128 0.000 0.939 133 S HN 0.435 8.745 8.310 -0.000 0.000 0.490 134 D N 3.129 123.338 120.400 -0.318 0.000 2.943 134 D HA 0.277 4.919 4.640 0.004 0.000 0.347 134 D C -0.989 174.985 176.300 -0.544 0.000 1.305 134 D CA -0.255 53.449 54.000 -0.493 0.000 0.870 134 D CB 1.036 41.420 40.800 -0.693 0.000 1.081 134 D HN 0.497 8.867 8.370 -0.000 0.000 0.492 135 T N 0.046 114.433 114.554 -0.278 0.000 3.209 135 T HA 0.429 4.781 4.350 0.004 0.000 0.366 135 T C -0.294 174.378 174.700 -0.047 0.000 1.293 135 T CA -0.549 61.438 62.100 -0.188 0.000 1.417 135 T CB 0.726 69.515 68.868 -0.132 0.000 1.013 135 T HN -0.083 8.157 8.240 -0.000 0.000 0.572 136 S N 1.738 117.471 115.700 0.056 0.000 2.671 136 S HA 0.611 5.083 4.470 0.004 0.000 0.299 136 S C -0.664 174.019 174.600 0.139 0.000 1.116 136 S CA -1.222 57.041 58.200 0.104 0.000 0.912 136 S CB 1.385 64.664 63.200 0.132 0.000 1.130 136 S HN 0.833 9.143 8.310 -0.000 0.000 0.501 137 D N -0.919 119.531 120.400 0.084 0.000 2.312 137 D HA 0.188 4.830 4.640 0.004 0.000 0.252 137 D C -0.123 176.206 176.300 0.048 0.000 1.150 137 D CA -0.467 53.571 54.000 0.062 0.000 0.870 137 D CB 0.416 41.239 40.800 0.039 0.000 1.153 137 D HN 0.322 8.692 8.370 -0.000 0.000 0.457 138 c N 3.479 122.095 118.600 0.026 0.000 2.305 138 c HA 0.236 4.808 4.570 0.004 0.000 0.361 138 c C 0.175 174.267 174.090 0.004 0.000 1.312 138 c CA -0.612 55.709 56.329 -0.013 0.000 1.705 138 c CB -1.808 40.665 42.510 -0.061 0.000 1.882 138 c HN 0.452 8.682 8.230 -0.000 0.000 0.587 139 V N 1.295 121.219 119.914 0.016 0.000 2.547 139 V HA 0.294 4.416 4.120 0.004 0.000 0.299 139 V C 0.251 176.356 176.094 0.018 0.000 1.040 139 V CA -0.598 61.711 62.300 0.015 0.000 0.913 139 V CB 1.572 33.405 31.823 0.015 0.000 0.992 139 V HN 0.283 8.473 8.190 -0.000 0.000 0.449 140 L N 3.890 125.122 121.223 0.015 0.000 2.745 140 L HA 0.096 4.439 4.340 0.004 0.000 0.273 140 L C 0.636 177.517 176.870 0.018 0.000 1.156 140 L CA 0.763 55.614 54.840 0.017 0.000 0.982 140 L CB -0.549 41.518 42.059 0.013 0.000 1.295 140 L HN 0.698 8.928 8.230 -0.000 0.000 0.483 141 S N 0.000 115.713 115.700 0.022 0.000 2.498 141 S HA 0.000 4.472 4.470 0.004 0.000 0.327 141 S CA 0.000 58.213 58.200 0.022 0.000 1.107 141 S CB 0.000 63.215 63.200 0.025 0.000 0.593 141 S HN 0.000 8.310 8.310 -0.000 0.000 0.517