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 1y4v_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 4.120 4.120 0.000 0.000 0.244 1 V C 0.000 176.105 176.094 0.019 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 3.187 124.428 121.223 0.031 0.000 2.319 2 L HA 0.565 4.904 4.340 -0.002 0.000 0.280 2 L C 0.963 177.848 176.870 0.025 0.000 1.099 2 L CA 0.067 54.932 54.840 0.042 0.000 0.828 2 L CB 1.595 43.698 42.059 0.074 0.000 1.150 2 L HN 0.988 9.218 8.230 0.000 0.000 0.442 3 S N 3.068 118.779 115.700 0.018 0.000 2.645 3 S HA 0.362 4.830 4.470 -0.002 0.000 0.266 3 S C -1.907 172.697 174.600 0.007 0.000 1.258 3 S CA -1.188 57.018 58.200 0.009 0.000 0.990 3 S CB 1.293 64.496 63.200 0.005 0.000 0.967 3 S HN 0.365 8.675 8.310 0.000 0.000 0.556 4 P HA -0.071 4.349 4.420 0.000 0.000 0.215 4 P C 1.667 178.965 177.300 -0.004 0.000 1.157 4 P CA 2.085 65.185 63.100 -0.001 0.000 0.868 4 P CB -0.309 31.390 31.700 -0.001 0.000 0.788 5 A N -0.056 122.762 122.820 -0.004 0.000 1.883 5 A HA -0.268 4.050 4.320 -0.002 0.000 0.217 5 A C 2.086 179.665 177.584 -0.008 0.000 1.186 5 A CA 2.290 54.323 52.037 -0.007 0.000 0.624 5 A CB -1.585 17.411 19.000 -0.006 0.000 0.822 5 A HN 0.107 8.257 8.150 0.000 0.000 0.444 6 D N -0.307 120.091 120.400 -0.002 0.000 2.116 6 D HA -0.163 4.476 4.640 -0.002 0.000 0.193 6 D C 1.955 178.244 176.300 -0.018 0.000 0.998 6 D CA 1.731 55.732 54.000 0.002 0.000 0.836 6 D CB -0.292 40.522 40.800 0.023 0.000 0.951 6 D HN 0.488 8.858 8.370 0.000 0.000 0.449 7 K N -0.100 120.290 120.400 -0.017 0.000 2.063 7 K HA -0.083 4.236 4.320 -0.002 0.000 0.208 7 K C 2.228 178.798 176.600 -0.051 0.000 1.048 7 K CA 1.403 57.667 56.287 -0.039 0.000 0.928 7 K CB -0.253 32.236 32.500 -0.019 0.000 0.713 7 K HN 0.037 8.287 8.250 0.000 0.000 0.442 8 T N 0.753 115.289 114.554 -0.029 0.000 2.746 8 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 8 T C 1.453 176.139 174.700 -0.023 0.000 1.039 8 T CA 1.604 63.690 62.100 -0.023 0.000 1.142 8 T CB -0.399 68.461 68.868 -0.013 0.000 0.866 8 T HN 0.335 8.575 8.240 0.000 0.000 0.444 9 N N 0.402 119.087 118.700 -0.024 0.000 2.069 9 N HA -0.095 4.644 4.740 -0.002 0.000 0.191 9 N C 1.866 177.363 175.510 -0.022 0.000 1.031 9 N CA 0.993 54.033 53.050 -0.017 0.000 0.852 9 N CB -0.224 38.253 38.487 -0.015 0.000 1.018 9 N HN 0.114 8.494 8.380 0.000 0.000 0.423 10 V N 1.744 121.613 119.914 -0.076 0.000 2.358 10 V HA -0.202 3.917 4.120 -0.002 0.000 0.246 10 V C 2.065 178.104 176.094 -0.093 0.000 1.047 10 V CA 1.557 63.758 62.300 -0.165 0.000 1.035 10 V CB -0.351 31.200 31.823 -0.454 0.000 0.658 10 V HN 0.285 8.475 8.190 0.000 0.000 0.452 11 K N 0.080 120.435 120.400 -0.076 0.000 2.148 11 K HA -0.074 4.245 4.320 -0.002 0.000 0.204 11 K C 2.277 178.906 176.600 0.049 0.000 1.050 11 K CA 1.340 57.621 56.287 -0.010 0.000 0.942 11 K CB -0.319 32.164 32.500 -0.027 0.000 0.724 11 K HN 0.482 8.732 8.250 0.000 0.000 0.446 12 A N 1.794 124.631 122.820 0.029 0.000 1.841 12 A HA -0.079 4.240 4.320 -0.002 0.000 0.214 12 A C 2.437 180.059 177.584 0.062 0.000 1.195 12 A CA 1.813 53.872 52.037 0.037 0.000 0.611 12 A CB -0.746 18.267 19.000 0.021 0.000 0.835 12 A HN 0.297 8.447 8.150 0.000 0.000 0.443 13 A N -1.685 121.184 122.820 0.082 0.000 1.877 13 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 13 A C 2.154 179.812 177.584 0.123 0.000 1.186 13 A CA 1.391 53.495 52.037 0.112 0.000 0.620 13 A CB -0.941 18.149 19.000 0.151 0.000 0.822 13 A HN 0.822 8.972 8.150 0.000 0.000 0.443 14 W N 0.836 122.130 121.300 -0.010 0.000 2.374 14 W HA -0.130 4.530 4.660 -0.001 0.000 0.288 14 W C 2.085 178.607 176.519 0.006 0.000 1.218 14 W CA 1.434 58.778 57.345 -0.003 0.000 1.245 14 W CB -0.431 28.991 29.460 -0.062 0.000 1.126 14 W HN 0.403 8.583 8.180 0.000 0.000 0.545 15 G N 1.104 109.969 108.800 0.108 0.000 2.446 15 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.217 15 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.217 15 G C 1.582 176.463 174.900 -0.032 0.000 1.168 15 G CA 0.969 46.094 45.100 0.041 0.000 0.771 15 G HN 0.064 8.354 8.290 0.000 0.000 0.551 16 K N 0.419 120.803 120.400 -0.027 0.000 2.148 16 K HA 0.022 4.341 4.320 -0.002 0.000 0.204 16 K C 2.605 179.163 176.600 -0.070 0.000 1.050 16 K CA 0.572 56.844 56.287 -0.026 0.000 0.942 16 K CB -0.870 31.636 32.500 0.010 0.000 0.724 16 K HN 0.302 8.552 8.250 0.000 0.000 0.446 17 V N 0.800 120.598 119.914 -0.194 0.000 2.287 17 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 17 V C 1.897 177.809 176.094 -0.305 0.000 1.053 17 V CA 1.920 64.023 62.300 -0.328 0.000 1.027 17 V CB -1.343 29.998 31.823 -0.803 0.000 0.646 17 V HN 0.588 8.778 8.190 0.000 0.000 0.447 18 G N 0.137 108.765 108.800 -0.286 0.000 2.651 18 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.315 18 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.315 18 G C 1.088 175.844 174.900 -0.240 0.000 1.258 18 G CA 0.822 45.815 45.100 -0.180 0.000 1.002 18 G HN 1.254 9.544 8.290 0.000 0.000 0.551 19 A N -1.003 121.666 122.820 -0.250 0.000 2.209 19 A HA 0.176 4.495 4.320 -0.002 0.000 0.212 19 A C 1.710 178.964 177.584 -0.549 0.000 1.158 19 A CA 1.904 53.733 52.037 -0.346 0.000 0.742 19 A CB -0.437 18.343 19.000 -0.366 0.000 0.790 19 A HN 0.708 8.858 8.150 0.000 0.000 0.472 20 H N -1.273 117.499 119.070 -0.497 0.000 2.551 20 H HA 0.280 4.835 4.556 -0.002 0.000 0.271 20 H C 2.295 177.045 175.328 -0.963 0.000 0.984 20 H CA 0.571 56.136 56.048 -0.806 0.000 1.164 20 H CB 0.033 29.031 29.762 -1.273 0.000 1.437 20 H HN 0.545 8.825 8.280 0.000 0.000 0.550 21 A N 1.299 123.775 122.820 -0.574 0.000 1.896 21 A HA -0.232 4.087 4.320 -0.002 0.000 0.220 21 A C 2.750 180.225 177.584 -0.182 0.000 1.206 21 A CA 2.055 53.865 52.037 -0.378 0.000 0.647 21 A CB -1.313 17.581 19.000 -0.178 0.000 0.828 21 A HN 0.468 8.618 8.150 0.000 0.000 0.455 22 G N -0.302 108.409 108.800 -0.148 0.000 2.491 22 G HA2 -0.337 3.621 3.960 -0.002 0.000 0.218 22 G HA3 -0.337 3.621 3.960 -0.002 0.000 0.218 22 G C 1.510 176.378 174.900 -0.052 0.000 1.180 22 G CA 1.395 46.454 45.100 -0.067 0.000 0.774 22 G HN 0.821 9.111 8.290 0.000 0.000 0.562 23 E N -0.459 119.676 120.200 -0.108 0.000 2.106 23 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 23 E C 2.090 178.748 176.600 0.096 0.000 0.984 23 E CA 0.734 57.121 56.400 -0.021 0.000 0.806 23 E CB -0.500 29.186 29.700 -0.024 0.000 0.750 23 E HN 0.731 9.091 8.360 0.000 0.000 0.458 24 Y N 0.309 120.536 120.300 -0.123 0.000 2.314 24 Y HA -0.001 4.548 4.550 -0.002 0.000 0.293 24 Y C 2.642 178.513 175.900 -0.049 0.000 1.129 24 Y CA 0.045 58.056 58.100 -0.148 0.000 1.201 24 Y CB -0.073 38.243 38.460 -0.240 0.000 0.999 24 Y HN 0.233 8.513 8.280 0.000 0.000 0.541 25 G N 0.349 109.228 108.800 0.131 0.000 2.421 25 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.216 25 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.216 25 G C 1.853 176.790 174.900 0.061 0.000 1.171 25 G CA 0.946 46.107 45.100 0.100 0.000 0.775 25 G HN 0.425 8.715 8.290 0.000 0.000 0.543 26 A N 0.633 123.487 122.820 0.057 0.000 1.902 26 A HA -0.034 4.285 4.320 -0.002 0.000 0.217 26 A C 2.160 179.764 177.584 0.033 0.000 1.181 26 A CA 2.034 54.100 52.037 0.048 0.000 0.623 26 A CB -0.485 18.537 19.000 0.038 0.000 0.818 26 A HN 0.479 8.629 8.150 0.000 0.000 0.443 27 E N -0.151 120.078 120.200 0.049 0.000 2.077 27 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 27 E C 2.128 178.730 176.600 0.003 0.000 0.989 27 E CA 0.990 57.416 56.400 0.043 0.000 0.800 27 E CB -0.251 29.498 29.700 0.082 0.000 0.746 27 E HN 0.532 8.892 8.360 0.000 0.000 0.452 28 A N 1.033 123.853 122.820 0.000 0.000 1.933 28 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 28 A C 2.181 179.700 177.584 -0.109 0.000 1.175 28 A CA 1.063 53.080 52.037 -0.034 0.000 0.628 28 A CB -0.583 18.418 19.000 0.001 0.000 0.814 28 A HN 0.299 8.449 8.150 0.000 0.000 0.444 29 L N -1.146 119.993 121.223 -0.141 0.000 1.994 29 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 29 L C 2.691 179.278 176.870 -0.472 0.000 1.071 29 L CA 1.920 56.528 54.840 -0.386 0.000 0.745 29 L CB -0.549 41.372 42.059 -0.230 0.000 0.892 29 L HN 0.549 8.779 8.230 0.000 0.000 0.431 30 E N 0.227 120.353 120.200 -0.123 0.000 2.085 30 E HA -0.249 4.100 4.350 -0.002 0.000 0.194 30 E C 2.345 178.949 176.600 0.006 0.000 0.994 30 E CA 1.225 57.650 56.400 0.042 0.000 0.801 30 E CB 0.099 29.850 29.700 0.085 0.000 0.743 30 E HN 0.303 8.663 8.360 0.000 0.000 0.453 31 R N -0.043 120.435 120.500 -0.036 0.000 2.091 31 R HA -0.166 4.173 4.340 -0.002 0.000 0.238 31 R C 2.540 178.826 176.300 -0.025 0.000 1.136 31 R CA 1.795 57.878 56.100 -0.028 0.000 0.959 31 R CB -0.366 29.912 30.300 -0.037 0.000 0.856 31 R HN 0.353 8.623 8.270 0.000 0.000 0.437 32 M N 0.021 119.578 119.600 -0.071 0.000 2.132 32 M HA -0.151 4.328 4.480 -0.002 0.000 0.263 32 M C 1.346 177.684 176.300 0.063 0.000 1.065 32 M CA 1.715 57.026 55.300 0.018 0.000 1.122 32 M CB -0.003 32.508 32.600 -0.148 0.000 1.365 32 M HN 0.013 8.303 8.290 0.000 0.000 0.411 33 F N 0.807 120.803 119.950 0.078 0.000 2.134 33 F HA -0.166 4.360 4.527 -0.002 0.000 0.299 33 F C 2.135 177.955 175.800 0.033 0.000 1.097 33 F CA 1.227 59.258 58.000 0.051 0.000 1.264 33 F CB -1.122 37.880 39.000 0.003 0.000 1.001 33 F HN 0.151 8.451 8.300 0.000 0.000 0.479 34 L N -1.255 120.068 121.223 0.167 0.000 2.072 34 L HA -0.144 4.195 4.340 -0.002 0.000 0.205 34 L C 2.298 179.134 176.870 -0.056 0.000 1.079 34 L CA 1.339 56.212 54.840 0.056 0.000 0.752 34 L CB -0.765 41.313 42.059 0.033 0.000 0.906 34 L HN 0.046 8.276 8.230 0.000 0.000 0.436 35 S N -0.935 114.654 115.700 -0.185 0.000 2.446 35 S HA 0.072 4.541 4.470 -0.002 0.000 0.225 35 S C 0.391 174.565 174.600 -0.709 0.000 1.016 35 S CA 0.592 58.464 58.200 -0.547 0.000 0.943 35 S CB 0.072 62.752 63.200 -0.866 0.000 0.786 35 S HN 0.217 8.527 8.310 0.000 0.000 0.508 36 F N 0.724 120.731 119.950 0.095 0.000 2.660 36 F HA 0.387 4.913 4.527 -0.001 0.000 0.352 36 F C -2.448 173.441 175.800 0.149 0.000 1.257 36 F CA -2.094 55.968 58.000 0.103 0.000 1.200 36 F CB 1.296 40.351 39.000 0.091 0.000 1.473 36 F HN -0.078 8.222 8.300 0.000 0.000 0.561 37 P HA -0.165 4.255 4.420 0.000 0.000 0.221 37 P C 1.830 179.253 177.300 0.206 0.000 1.145 37 P CA 1.517 64.737 63.100 0.201 0.000 0.795 37 P CB -0.077 31.693 31.700 0.116 0.000 0.775 38 T N -3.693 110.991 114.554 0.216 0.000 2.962 38 T HA -0.147 4.202 4.350 -0.002 0.000 0.270 38 T C 1.708 176.557 174.700 0.248 0.000 1.088 38 T CA 1.855 64.064 62.100 0.183 0.000 1.127 38 T CB -1.728 67.236 68.868 0.161 0.000 0.883 38 T HN 0.225 8.465 8.240 0.000 0.000 0.493 39 T N -0.140 114.629 114.554 0.358 0.000 2.962 39 T HA 0.051 4.399 4.350 -0.002 0.000 0.270 39 T C 1.833 176.904 174.700 0.618 0.000 1.088 39 T CA 0.666 63.071 62.100 0.508 0.000 1.127 39 T CB -0.460 68.669 68.868 0.435 0.000 0.883 39 T HN 0.437 8.677 8.240 0.000 0.000 0.493 40 K N 1.259 121.904 120.400 0.408 0.000 2.280 40 K HA -0.074 4.244 4.320 -0.002 0.000 0.202 40 K C 2.650 179.323 176.600 0.122 0.000 1.047 40 K CA 1.594 57.986 56.287 0.175 0.000 0.942 40 K CB -0.513 31.987 32.500 0.001 0.000 0.739 40 K HN 0.701 8.951 8.250 0.000 0.000 0.457 41 T N -1.622 112.956 114.554 0.040 0.000 2.946 41 T HA -0.178 4.171 4.350 -0.002 0.000 0.271 41 T C 1.479 175.991 174.700 -0.312 0.000 1.104 41 T CA 1.026 63.023 62.100 -0.173 0.000 1.114 41 T CB -0.331 68.369 68.868 -0.279 0.000 0.867 41 T HN 0.195 8.435 8.240 0.000 0.000 0.513 42 Y N -0.082 120.220 120.300 0.004 0.000 2.511 42 Y HA 0.423 4.972 4.550 -0.002 0.000 0.279 42 Y C 0.460 176.068 175.900 -0.486 0.000 1.157 42 Y CA -0.811 57.134 58.100 -0.258 0.000 1.300 42 Y CB 0.145 38.371 38.460 -0.391 0.000 1.052 42 Y HN 0.256 8.536 8.280 0.000 0.000 0.529 43 F N 0.174 120.099 119.950 -0.043 0.000 2.623 43 F HA 0.338 4.863 4.527 -0.002 0.000 0.361 43 F C -1.785 173.960 175.800 -0.092 0.000 1.469 43 F CA -2.177 55.667 58.000 -0.259 0.000 1.126 43 F CB 0.592 39.167 39.000 -0.709 0.000 1.221 43 F HN -0.130 8.170 8.300 0.000 0.000 0.536 44 P HA -0.202 4.218 4.420 0.000 0.000 0.220 44 P C 1.170 178.602 177.300 0.220 0.000 1.148 44 P CA 1.648 64.835 63.100 0.144 0.000 0.803 44 P CB -0.123 31.621 31.700 0.073 0.000 0.782 45 H N -2.891 116.249 119.070 0.116 0.000 2.539 45 H HA 0.197 4.752 4.556 -0.002 0.000 0.267 45 H C 0.114 175.659 175.328 0.360 0.000 0.982 45 H CA -0.602 55.561 56.048 0.193 0.000 1.146 45 H CB -0.900 28.972 29.762 0.183 0.000 1.382 45 H HN 0.013 8.293 8.280 0.000 0.000 0.577 46 F N 1.873 121.669 119.950 -0.256 0.000 2.432 46 F HA 0.239 4.765 4.527 -0.002 0.000 0.329 46 F C 0.346 176.064 175.800 -0.137 0.000 1.076 46 F CA -1.865 55.994 58.000 -0.235 0.000 1.018 46 F CB 1.367 40.213 39.000 -0.256 0.000 1.201 46 F HN -0.010 8.290 8.300 0.000 0.000 0.489 47 D N 2.561 122.960 120.400 -0.002 0.000 2.365 47 D HA 0.208 4.847 4.640 -0.002 0.000 0.237 47 D C 0.187 176.479 176.300 -0.013 0.000 1.190 47 D CA 0.134 54.120 54.000 -0.024 0.000 0.867 47 D CB 0.342 41.106 40.800 -0.060 0.000 1.050 47 D HN 0.469 8.839 8.370 0.000 0.000 0.491 48 L N 2.716 123.921 121.223 -0.031 0.000 2.685 48 L HA 0.126 4.465 4.340 -0.002 0.000 0.233 48 L C 0.948 177.817 176.870 -0.002 0.000 1.173 48 L CA -0.369 54.429 54.840 -0.070 0.000 0.961 48 L CB -0.533 41.367 42.059 -0.265 0.000 1.217 48 L HN 0.320 8.550 8.230 0.000 0.000 0.478 49 S N -1.897 113.809 115.700 0.011 0.000 2.584 49 S HA 0.011 4.479 4.470 -0.002 0.000 0.270 49 S C 0.076 174.719 174.600 0.072 0.000 1.346 49 S CA -0.493 57.735 58.200 0.048 0.000 1.018 49 S CB 0.448 63.671 63.200 0.038 0.000 0.899 49 S HN 0.343 8.653 8.310 0.000 0.000 0.542 50 H N 0.868 119.953 119.070 0.024 0.000 3.145 50 H HA 0.370 4.925 4.556 -0.002 0.000 0.288 50 H C 1.544 176.886 175.328 0.023 0.000 0.969 50 H CA 1.538 57.604 56.048 0.031 0.000 1.444 50 H CB -0.542 29.234 29.762 0.025 0.000 1.500 50 H HN 1.204 9.484 8.280 0.000 0.000 0.552 51 G N 3.364 111.949 108.800 -0.360 0.000 2.132 51 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.234 51 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.234 51 G C 0.377 175.220 174.900 -0.096 0.000 0.989 51 G CA 0.306 45.266 45.100 -0.234 0.000 0.676 51 G HN 0.892 9.182 8.290 0.000 0.000 0.522 52 S N 0.027 115.686 115.700 -0.069 0.000 2.546 52 S HA 0.531 5.000 4.470 -0.002 0.000 0.290 52 S C 1.868 176.429 174.600 -0.065 0.000 1.290 52 S CA 0.739 58.907 58.200 -0.054 0.000 1.069 52 S CB 0.961 64.136 63.200 -0.040 0.000 0.846 52 S HN 1.673 9.983 8.310 0.000 0.000 0.495 53 A N 4.384 127.158 122.820 -0.077 0.000 2.015 53 A HA -0.060 4.259 4.320 -0.002 0.000 0.219 53 A C 2.150 179.670 177.584 -0.107 0.000 1.163 53 A CA 1.409 53.401 52.037 -0.075 0.000 0.646 53 A CB -0.613 18.346 19.000 -0.068 0.000 0.806 53 A HN 0.936 9.086 8.150 0.000 0.000 0.448 54 Q N -0.607 119.071 119.800 -0.203 0.000 2.079 54 Q HA -0.100 4.239 4.340 -0.002 0.000 0.200 54 Q C 2.049 177.916 176.000 -0.221 0.000 0.974 54 Q CA 1.642 57.195 55.803 -0.416 0.000 0.840 54 Q CB -0.165 28.043 28.738 -0.883 0.000 0.898 54 Q HN 0.492 8.762 8.270 0.000 0.000 0.430 55 V N 0.985 120.869 119.914 -0.049 0.000 2.358 55 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 55 V C 2.135 178.305 176.094 0.128 0.000 1.047 55 V CA 1.423 63.820 62.300 0.161 0.000 1.035 55 V CB -0.418 31.504 31.823 0.165 0.000 0.658 55 V HN 0.249 8.439 8.190 0.000 0.000 0.452 56 K N 0.721 121.146 120.400 0.041 0.000 2.032 56 K HA -0.139 4.180 4.320 -0.002 0.000 0.209 56 K C 2.280 178.908 176.600 0.047 0.000 1.048 56 K CA 1.734 58.036 56.287 0.025 0.000 0.927 56 K CB -1.115 31.378 32.500 -0.010 0.000 0.712 56 K HN 0.532 8.782 8.250 0.000 0.000 0.441 57 G N 0.274 109.100 108.800 0.044 0.000 2.418 57 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.217 57 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.217 57 G C 1.551 176.535 174.900 0.140 0.000 1.158 57 G CA 1.299 46.437 45.100 0.064 0.000 0.771 57 G HN 0.399 8.689 8.290 0.000 0.000 0.545 58 H N 0.576 119.726 119.070 0.132 0.000 2.363 58 H HA 0.057 4.612 4.556 -0.002 0.000 0.301 58 H C 2.730 178.163 175.328 0.176 0.000 1.074 58 H CA 1.703 57.896 56.048 0.241 0.000 1.354 58 H CB -0.528 29.515 29.762 0.468 0.000 1.397 58 H HN 0.231 8.511 8.280 0.000 0.000 0.516 59 G N 0.468 109.326 108.800 0.096 0.000 2.442 59 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.219 59 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.219 59 G C 1.712 176.615 174.900 0.005 0.000 1.141 59 G CA 0.833 45.951 45.100 0.030 0.000 0.763 59 G HN 0.399 8.689 8.290 0.000 0.000 0.554 60 K N 0.573 120.981 120.400 0.013 0.000 2.025 60 K HA -0.067 4.252 4.320 -0.002 0.000 0.207 60 K C 2.523 179.133 176.600 0.015 0.000 1.049 60 K CA 1.139 57.436 56.287 0.016 0.000 0.933 60 K CB -0.157 32.352 32.500 0.016 0.000 0.714 60 K HN 0.203 8.453 8.250 0.000 0.000 0.438 61 K N 0.336 120.727 120.400 -0.015 0.000 2.063 61 K HA -0.122 4.197 4.320 -0.002 0.000 0.208 61 K C 2.100 178.681 176.600 -0.030 0.000 1.048 61 K CA 1.463 57.740 56.287 -0.017 0.000 0.928 61 K CB -0.220 32.270 32.500 -0.017 0.000 0.713 61 K HN 0.019 8.269 8.250 0.000 0.000 0.442 62 V N 1.631 121.483 119.914 -0.104 0.000 2.307 62 V HA -0.237 3.882 4.120 -0.002 0.000 0.245 62 V C 2.493 178.628 176.094 0.069 0.000 1.045 62 V CA 2.001 64.282 62.300 -0.032 0.000 1.024 62 V CB -0.747 31.039 31.823 -0.062 0.000 0.651 62 V HN 0.351 8.541 8.190 0.000 0.000 0.449 63 A N -0.111 122.775 122.820 0.111 0.000 1.902 63 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 63 A C 1.971 179.697 177.584 0.236 0.000 1.181 63 A CA 2.048 54.235 52.037 0.249 0.000 0.623 63 A CB -0.655 18.471 19.000 0.210 0.000 0.818 63 A HN 0.527 8.677 8.150 0.000 0.000 0.443 64 D N 0.031 120.513 120.400 0.137 0.000 2.144 64 D HA -0.055 4.583 4.640 -0.002 0.000 0.199 64 D C 2.184 178.539 176.300 0.091 0.000 0.984 64 D CA 1.511 55.581 54.000 0.117 0.000 0.834 64 D CB -0.345 40.503 40.800 0.080 0.000 0.955 64 D HN 0.435 8.805 8.370 0.000 0.000 0.465 65 A N 0.293 123.154 122.820 0.068 0.000 1.930 65 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 65 A C 2.348 179.927 177.584 -0.009 0.000 1.175 65 A CA 0.704 52.764 52.037 0.039 0.000 0.627 65 A CB -0.614 18.412 19.000 0.043 0.000 0.815 65 A HN 0.195 8.345 8.150 0.000 0.000 0.443 66 L N -0.769 120.433 121.223 -0.037 0.000 2.056 66 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 66 L C 2.752 179.392 176.870 -0.384 0.000 1.078 66 L CA 1.759 56.468 54.840 -0.220 0.000 0.749 66 L CB -0.990 40.900 42.059 -0.282 0.000 0.901 66 L HN 0.326 8.556 8.230 0.000 0.000 0.433 67 T N -0.646 113.795 114.554 -0.188 0.000 2.759 67 T HA -0.207 4.142 4.350 -0.002 0.000 0.269 67 T C 1.664 176.337 174.700 -0.046 0.000 1.042 67 T CA 1.798 63.859 62.100 -0.066 0.000 1.140 67 T CB -0.327 68.730 68.868 0.315 0.000 0.864 67 T HN 0.284 8.524 8.240 0.000 0.000 0.455 68 N N 0.999 119.709 118.700 0.017 0.000 2.188 68 N HA 0.024 4.762 4.740 -0.002 0.000 0.184 68 N C 1.842 177.418 175.510 0.110 0.000 1.018 68 N CA 1.156 54.260 53.050 0.091 0.000 0.858 68 N CB -0.302 38.250 38.487 0.109 0.000 0.989 68 N HN 0.358 8.738 8.380 0.000 0.000 0.426 69 A N -0.324 122.521 122.820 0.043 0.000 1.968 69 A HA 0.006 4.325 4.320 -0.002 0.000 0.217 69 A C 2.270 179.924 177.584 0.117 0.000 1.169 69 A CA 1.112 53.206 52.037 0.096 0.000 0.638 69 A CB -0.609 18.418 19.000 0.044 0.000 0.812 69 A HN 0.159 8.309 8.150 0.000 0.000 0.446 70 V N 0.006 119.905 119.914 -0.025 0.000 2.343 70 V HA -0.239 3.880 4.120 -0.002 0.000 0.247 70 V C 3.017 179.045 176.094 -0.109 0.000 1.051 70 V CA 1.843 64.041 62.300 -0.169 0.000 1.036 70 V CB -1.253 30.314 31.823 -0.427 0.000 0.654 70 V HN 0.579 8.769 8.190 0.000 0.000 0.451 71 A N -1.305 121.445 122.820 -0.116 0.000 2.019 71 A HA -0.190 4.129 4.320 -0.002 0.000 0.219 71 A C 1.645 178.989 177.584 -0.400 0.000 1.164 71 A CA 1.473 53.366 52.037 -0.239 0.000 0.644 71 A CB -0.474 18.368 19.000 -0.262 0.000 0.805 71 A HN 0.717 8.867 8.150 0.000 0.000 0.449 72 H N -1.542 117.530 119.070 0.004 0.000 2.505 72 H HA 0.214 4.769 4.556 -0.002 0.000 0.260 72 H C 1.239 176.579 175.328 0.021 0.000 1.168 72 H CA 0.003 56.057 56.048 0.011 0.000 0.945 72 H CB 0.250 30.017 29.762 0.009 0.000 1.800 72 H HN 0.201 8.481 8.280 0.000 0.000 0.586 73 V N 0.724 120.686 119.914 0.080 0.000 2.546 73 V HA -0.221 3.898 4.120 -0.002 0.000 0.254 73 V C 1.237 177.377 176.094 0.076 0.000 1.076 73 V CA 2.067 64.419 62.300 0.086 0.000 1.087 73 V CB 0.061 31.901 31.823 0.028 0.000 0.674 73 V HN 0.457 8.647 8.190 0.000 0.000 0.470 74 D N -0.871 119.568 120.400 0.065 0.000 2.328 74 D HA 0.063 4.702 4.640 -0.002 0.000 0.221 74 D C 0.370 176.703 176.300 0.055 0.000 1.072 74 D CA 0.507 54.538 54.000 0.051 0.000 0.850 74 D CB 0.467 41.290 40.800 0.038 0.000 0.922 74 D HN 0.523 8.893 8.370 0.000 0.000 0.516 75 D N -0.215 120.229 120.400 0.073 0.000 3.118 75 D HA 0.120 4.758 4.640 -0.002 0.000 0.352 75 D C 1.393 177.713 176.300 0.033 0.000 1.498 75 D CA -0.084 53.944 54.000 0.047 0.000 0.759 75 D CB 0.066 40.897 40.800 0.050 0.000 1.251 75 D HN -0.189 8.181 8.370 0.000 0.000 0.504 76 M N -0.028 119.595 119.600 0.037 0.000 2.108 76 M HA -0.022 4.456 4.480 -0.002 0.000 0.261 76 M C -0.856 175.431 176.300 -0.023 0.000 1.066 76 M CA 1.688 56.997 55.300 0.015 0.000 1.107 76 M CB -1.026 31.579 32.600 0.008 0.000 1.356 76 M HN 0.103 8.393 8.290 0.000 0.000 0.406 77 P HA -0.121 4.299 4.420 0.000 0.000 0.216 77 P C 0.800 178.079 177.300 -0.034 0.000 1.150 77 P CA 1.213 64.291 63.100 -0.036 0.000 0.837 77 P CB -0.150 31.531 31.700 -0.030 0.000 0.786 78 N N -0.722 117.956 118.700 -0.036 0.000 2.220 78 N HA -0.016 4.723 4.740 -0.002 0.000 0.182 78 N C 1.759 177.223 175.510 -0.076 0.000 1.023 78 N CA 1.269 54.290 53.050 -0.049 0.000 0.856 78 N CB -0.878 37.580 38.487 -0.048 0.000 0.997 78 N HN 0.020 8.400 8.380 0.000 0.000 0.429 79 A N 1.131 123.889 122.820 -0.102 0.000 1.978 79 A HA -0.020 4.299 4.320 -0.002 0.000 0.220 79 A C 1.996 179.542 177.584 -0.064 0.000 1.170 79 A CA 0.998 52.948 52.037 -0.144 0.000 0.636 79 A CB -0.428 18.490 19.000 -0.137 0.000 0.810 79 A HN 0.220 8.370 8.150 0.000 0.000 0.448 80 L N -1.348 119.851 121.223 -0.040 0.000 2.693 80 L HA 0.097 4.436 4.340 -0.002 0.000 0.235 80 L C 2.221 179.085 176.870 -0.011 0.000 1.127 80 L CA 0.188 55.014 54.840 -0.023 0.000 0.914 80 L CB -0.037 41.997 42.059 -0.041 0.000 1.193 80 L HN 0.311 8.541 8.230 0.000 0.000 0.502 81 S N 1.118 116.809 115.700 -0.015 0.000 2.390 81 S HA -0.360 4.109 4.470 -0.002 0.000 0.234 81 S C 2.215 176.829 174.600 0.023 0.000 1.063 81 S CA 2.170 60.369 58.200 -0.001 0.000 1.108 81 S CB -0.040 63.158 63.200 -0.004 0.000 0.975 81 S HN 0.585 8.895 8.310 0.000 0.000 0.442 82 A N 0.359 123.196 122.820 0.028 0.000 1.908 82 A HA -0.075 4.244 4.320 -0.002 0.000 0.218 82 A C 2.085 179.713 177.584 0.074 0.000 1.181 82 A CA 1.626 53.691 52.037 0.046 0.000 0.627 82 A CB -0.685 18.338 19.000 0.039 0.000 0.818 82 A HN 0.474 8.624 8.150 0.000 0.000 0.445 83 L N -0.573 120.704 121.223 0.089 0.000 2.156 83 L HA -0.010 4.329 4.340 -0.002 0.000 0.208 83 L C 2.685 179.687 176.870 0.219 0.000 1.095 83 L CA 2.036 56.981 54.840 0.175 0.000 0.770 83 L CB -0.610 41.535 42.059 0.143 0.000 0.914 83 L HN 0.392 8.622 8.230 0.000 0.000 0.439 84 S N -1.089 114.667 115.700 0.094 0.000 2.383 84 S HA -0.164 4.305 4.470 -0.002 0.000 0.227 84 S C 1.704 176.319 174.600 0.025 0.000 1.026 84 S CA 1.320 59.551 58.200 0.053 0.000 0.981 84 S CB -0.199 62.999 63.200 -0.003 0.000 0.818 84 S HN 0.479 8.789 8.310 0.000 0.000 0.472 85 D N 1.026 121.437 120.400 0.018 0.000 2.097 85 D HA -0.071 4.568 4.640 -0.002 0.000 0.197 85 D C 1.980 178.253 176.300 -0.044 0.000 0.984 85 D CA 0.994 54.986 54.000 -0.014 0.000 0.826 85 D CB -0.505 40.363 40.800 0.113 0.000 0.973 85 D HN 0.366 8.736 8.370 0.000 0.000 0.460 86 L N 0.565 121.807 121.223 0.032 0.000 2.012 86 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 86 L C 2.133 178.944 176.870 -0.099 0.000 1.073 86 L CA 1.923 56.753 54.840 -0.017 0.000 0.748 86 L CB -0.428 41.626 42.059 -0.009 0.000 0.891 86 L HN 0.044 8.274 8.230 0.000 0.000 0.431 87 H N -0.843 118.220 119.070 -0.012 0.000 2.357 87 H HA 0.047 4.602 4.556 -0.002 0.000 0.301 87 H C 2.163 177.354 175.328 -0.228 0.000 1.082 87 H CA 1.388 57.458 56.048 0.036 0.000 1.342 87 H CB -0.326 29.595 29.762 0.265 0.000 1.389 87 H HN 0.514 8.794 8.280 0.000 0.000 0.511 88 A N 0.043 122.665 122.820 -0.329 0.000 1.898 88 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 88 A C 1.546 178.717 177.584 -0.689 0.000 1.181 88 A CA 1.772 53.288 52.037 -0.870 0.000 0.620 88 A CB -0.442 18.104 19.000 -0.757 0.000 0.819 88 A HN 0.571 8.721 8.150 0.000 0.000 0.442 89 H N -2.237 116.718 119.070 -0.191 0.000 2.557 89 H HA 0.195 4.750 4.556 -0.002 0.000 0.281 89 H C 2.007 177.266 175.328 -0.116 0.000 0.990 89 H CA 0.987 56.953 56.048 -0.136 0.000 1.278 89 H CB 0.449 30.163 29.762 -0.080 0.000 1.451 89 H HN 0.421 8.701 8.280 0.000 0.000 0.516 90 K N 0.967 121.351 120.400 -0.026 0.000 2.267 90 K HA 0.080 4.399 4.320 -0.002 0.000 0.213 90 K C 1.741 178.290 176.600 -0.085 0.000 1.060 90 K CA 0.215 56.474 56.287 -0.046 0.000 0.935 90 K CB 0.191 32.665 32.500 -0.042 0.000 1.096 90 K HN 0.089 8.339 8.250 0.000 0.000 0.468 91 L N 1.008 122.154 121.223 -0.129 0.000 2.046 91 L HA -0.018 4.320 4.340 -0.002 0.000 0.208 91 L C 0.702 177.547 176.870 -0.041 0.000 1.077 91 L CA 0.998 55.766 54.840 -0.120 0.000 0.747 91 L CB -0.473 41.445 42.059 -0.235 0.000 0.896 91 L HN 0.302 8.532 8.230 0.000 0.000 0.432 92 R N -0.405 120.046 120.500 -0.081 0.000 3.333 92 R HA -0.138 4.201 4.340 -0.002 0.000 0.256 92 R C -0.665 175.723 176.300 0.147 0.000 1.010 92 R CA -0.159 55.895 56.100 -0.078 0.000 0.680 92 R CB -1.914 28.342 30.300 -0.072 0.000 1.102 92 R HN 0.091 8.361 8.270 0.000 0.000 0.440 93 V N 1.136 121.161 119.914 0.186 0.000 2.521 93 V HA -0.024 4.095 4.120 -0.002 0.000 0.286 93 V C 1.231 177.505 176.094 0.301 0.000 1.034 93 V CA -0.010 62.266 62.300 -0.041 0.000 1.045 93 V CB 1.075 32.726 31.823 -0.288 0.000 0.974 93 V HN 0.243 8.433 8.190 0.000 0.000 0.480 94 D N 6.532 127.066 120.400 0.224 0.000 2.455 94 D HA 0.035 4.674 4.640 -0.002 0.000 0.241 94 D C -1.544 174.881 176.300 0.208 0.000 1.138 94 D CA -1.190 52.966 54.000 0.260 0.000 0.877 94 D CB 1.873 42.814 40.800 0.236 0.000 1.187 94 D HN 0.261 8.631 8.370 0.000 0.000 0.451 95 P HA -0.183 4.237 4.420 0.000 0.000 0.217 95 P C 1.520 178.906 177.300 0.145 0.000 1.148 95 P CA 1.051 64.171 63.100 0.034 0.000 0.828 95 P CB 0.028 31.615 31.700 -0.188 0.000 0.783 96 V N -2.634 117.326 119.914 0.078 0.000 2.720 96 V HA -0.238 3.881 4.120 -0.002 0.000 0.256 96 V C 1.499 177.602 176.094 0.014 0.000 1.082 96 V CA 2.094 64.416 62.300 0.036 0.000 1.101 96 V CB -1.915 29.918 31.823 0.018 0.000 0.693 96 V HN 0.038 8.228 8.190 0.000 0.000 0.479 97 N N 0.390 119.095 118.700 0.007 0.000 2.459 97 N HA 0.064 4.803 4.740 -0.002 0.000 0.181 97 N C 1.369 176.747 175.510 -0.219 0.000 1.046 97 N CA 1.425 54.393 53.050 -0.137 0.000 0.904 97 N CB -0.466 37.888 38.487 -0.221 0.000 0.964 97 N HN 0.581 8.961 8.380 0.000 0.000 0.444 98 F N 1.397 121.269 119.950 -0.129 0.000 2.186 98 F HA -0.125 4.401 4.527 -0.001 0.000 0.299 98 F C 2.246 177.980 175.800 -0.110 0.000 1.090 98 F CA 0.915 58.837 58.000 -0.129 0.000 1.307 98 F CB -0.172 38.728 39.000 -0.167 0.000 1.019 98 F HN 0.067 8.367 8.300 0.000 0.000 0.489 99 K N 0.943 121.372 120.400 0.048 0.000 2.148 99 K HA -0.124 4.195 4.320 -0.002 0.000 0.204 99 K C 1.620 178.174 176.600 -0.076 0.000 1.050 99 K CA 1.635 57.914 56.287 -0.013 0.000 0.942 99 K CB -0.810 31.669 32.500 -0.035 0.000 0.724 99 K HN 0.294 8.544 8.250 0.000 0.000 0.446 100 L N 0.179 121.284 121.223 -0.197 0.000 2.056 100 L HA -0.071 4.268 4.340 -0.002 0.000 0.207 100 L C 2.482 179.285 176.870 -0.113 0.000 1.078 100 L CA 0.637 55.249 54.840 -0.379 0.000 0.749 100 L CB -0.573 41.139 42.059 -0.579 0.000 0.901 100 L HN 0.210 8.440 8.230 0.000 0.000 0.433 101 L N -0.555 120.614 121.223 -0.091 0.000 2.027 101 L HA -0.118 4.220 4.340 -0.002 0.000 0.206 101 L C 2.623 179.503 176.870 0.017 0.000 1.074 101 L CA 1.668 56.480 54.840 -0.046 0.000 0.745 101 L CB -0.556 41.443 42.059 -0.100 0.000 0.898 101 L HN 0.050 8.280 8.230 0.000 0.000 0.433 102 S N -0.896 114.824 115.700 0.034 0.000 2.368 102 S HA -0.363 4.106 4.470 -0.002 0.000 0.226 102 S C 1.973 176.638 174.600 0.108 0.000 1.044 102 S CA 1.832 60.078 58.200 0.076 0.000 1.062 102 S CB -0.763 62.483 63.200 0.077 0.000 0.931 102 S HN 0.799 9.109 8.310 0.000 0.000 0.440 103 H N 0.394 119.488 119.070 0.040 0.000 2.319 103 H HA -0.108 4.447 4.556 -0.002 0.000 0.297 103 H C 2.150 177.533 175.328 0.091 0.000 1.097 103 H CA 1.957 58.052 56.048 0.078 0.000 1.285 103 H CB -0.761 29.047 29.762 0.076 0.000 1.368 103 H HN 0.410 8.690 8.280 0.000 0.000 0.495 104 C N -0.100 119.182 119.300 -0.030 0.000 2.432 104 C HA -0.028 4.431 4.460 -0.002 0.000 0.280 104 C C 2.746 177.680 174.990 -0.093 0.000 1.353 104 C CA 0.404 59.371 59.018 -0.084 0.000 1.766 104 C CB -1.098 26.668 27.740 0.043 0.000 1.924 104 C HN 0.535 8.765 8.230 0.000 0.000 0.509 105 L N 0.367 121.573 121.223 -0.028 0.000 2.056 105 L HA -0.014 4.325 4.340 -0.002 0.000 0.207 105 L C 2.336 179.195 176.870 -0.017 0.000 1.078 105 L CA 1.608 56.462 54.840 0.025 0.000 0.749 105 L CB -1.038 41.084 42.059 0.104 0.000 0.901 105 L HN 0.309 8.539 8.230 0.000 0.000 0.433 106 L N -1.897 119.305 121.223 -0.036 0.000 2.046 106 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 106 L C 2.427 179.097 176.870 -0.333 0.000 1.077 106 L CA 0.857 55.649 54.840 -0.080 0.000 0.747 106 L CB -0.415 41.674 42.059 0.049 0.000 0.896 106 L HN 0.085 8.315 8.230 0.000 0.000 0.432 107 V N -0.478 119.233 119.914 -0.339 0.000 2.295 107 V HA -0.278 3.841 4.120 -0.002 0.000 0.246 107 V C 2.554 178.446 176.094 -0.336 0.000 1.049 107 V CA 2.303 64.388 62.300 -0.359 0.000 1.024 107 V CB -0.622 31.006 31.823 -0.326 0.000 0.648 107 V HN 0.487 8.677 8.190 0.000 0.000 0.447 108 T N 0.570 114.978 114.554 -0.244 0.000 2.708 108 T HA -0.159 4.189 4.350 -0.002 0.000 0.266 108 T C 1.888 176.423 174.700 -0.274 0.000 1.037 108 T CA 1.679 63.663 62.100 -0.193 0.000 1.146 108 T CB -0.334 68.469 68.868 -0.108 0.000 0.865 108 T HN 0.293 8.533 8.240 0.000 0.000 0.435 109 L N 0.796 121.834 121.223 -0.309 0.000 2.046 109 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 109 L C 3.105 179.661 176.870 -0.523 0.000 1.077 109 L CA 1.219 55.862 54.840 -0.328 0.000 0.747 109 L CB -0.789 41.196 42.059 -0.122 0.000 0.896 109 L HN 0.247 8.477 8.230 0.000 0.000 0.432 110 A N 0.281 122.533 122.820 -0.946 0.000 1.883 110 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 110 A C 2.494 179.769 177.584 -0.516 0.000 1.186 110 A CA 1.990 53.359 52.037 -1.113 0.000 0.624 110 A CB -0.796 17.484 19.000 -1.200 0.000 0.822 110 A HN 0.418 8.568 8.150 0.000 0.000 0.444 111 A N -2.210 120.342 122.820 -0.448 0.000 2.067 111 A HA -0.119 4.200 4.320 -0.002 0.000 0.219 111 A C 1.926 179.199 177.584 -0.518 0.000 1.158 111 A CA 1.490 53.273 52.037 -0.424 0.000 0.661 111 A CB -0.606 18.129 19.000 -0.443 0.000 0.801 111 A HN 0.710 8.860 8.150 0.000 0.000 0.452 112 H N -1.817 117.018 119.070 -0.392 0.000 2.855 112 H HA 0.317 4.872 4.556 -0.002 0.000 0.259 112 H C -0.034 175.159 175.328 -0.225 0.000 0.972 112 H CA 0.264 56.090 56.048 -0.369 0.000 1.213 112 H CB 0.476 29.793 29.762 -0.742 0.000 1.451 112 H HN 0.299 8.579 8.280 0.000 0.000 0.484 113 L N 3.253 124.431 121.223 -0.075 0.000 2.784 113 L HA 0.199 4.538 4.340 -0.002 0.000 0.241 113 L C -1.673 175.218 176.870 0.035 0.000 1.352 113 L CA -1.269 53.571 54.840 0.001 0.000 0.911 113 L CB 1.167 43.255 42.059 0.049 0.000 1.227 113 L HN -0.044 8.186 8.230 0.000 0.000 0.501 114 P HA -0.205 4.215 4.420 0.000 0.000 0.215 114 P C 1.429 178.768 177.300 0.066 0.000 1.153 114 P CA 1.472 64.588 63.100 0.027 0.000 0.853 114 P CB 0.513 32.205 31.700 -0.014 0.000 0.788 115 A N 0.508 123.356 122.820 0.046 0.000 1.968 115 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 115 A C 2.079 179.699 177.584 0.060 0.000 1.169 115 A CA 1.218 53.282 52.037 0.045 0.000 0.638 115 A CB -0.675 18.342 19.000 0.027 0.000 0.812 115 A HN 0.182 8.332 8.150 0.000 0.000 0.446 116 E N -1.049 119.201 120.200 0.083 0.000 2.250 116 E HA -0.007 4.342 4.350 -0.002 0.000 0.192 116 E C 0.253 176.926 176.600 0.123 0.000 0.986 116 E CA 0.016 56.470 56.400 0.090 0.000 0.849 116 E CB -0.492 29.262 29.700 0.090 0.000 0.797 116 E HN 0.517 8.877 8.360 0.000 0.000 0.482 117 F N 4.441 124.392 119.950 0.002 0.000 2.626 117 F HA 0.015 4.542 4.527 -0.001 0.000 0.374 117 F C 0.577 176.395 175.800 0.030 0.000 1.184 117 F CA -0.191 57.811 58.000 0.004 0.000 1.339 117 F CB -0.610 38.367 39.000 -0.039 0.000 1.730 117 F HN -0.204 8.096 8.300 0.000 0.000 0.650 118 T N 0.216 114.694 114.554 -0.127 0.000 2.849 118 T HA 0.252 4.601 4.350 -0.002 0.000 0.284 118 T C -1.512 173.075 174.700 -0.188 0.000 1.004 118 T CA -1.668 60.372 62.100 -0.099 0.000 1.021 118 T CB 1.359 70.198 68.868 -0.050 0.000 1.013 118 T HN 0.053 8.293 8.240 0.000 0.000 0.527 119 P HA -0.091 4.329 4.420 0.000 0.000 0.216 119 P C 1.684 178.914 177.300 -0.117 0.000 1.153 119 P CA 1.736 64.781 63.100 -0.091 0.000 0.858 119 P CB -0.323 31.346 31.700 -0.053 0.000 0.789 120 A N -0.859 121.906 122.820 -0.090 0.000 1.902 120 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 120 A C 2.353 179.890 177.584 -0.078 0.000 1.181 120 A CA 1.842 53.836 52.037 -0.072 0.000 0.623 120 A CB -1.637 17.335 19.000 -0.047 0.000 0.818 120 A HN 0.040 8.190 8.150 0.000 0.000 0.443 121 V N -0.567 119.281 119.914 -0.110 0.000 2.379 121 V HA -0.263 3.856 4.120 -0.002 0.000 0.245 121 V C 2.396 178.400 176.094 -0.149 0.000 1.044 121 V CA 2.177 64.412 62.300 -0.108 0.000 1.036 121 V CB -1.035 30.731 31.823 -0.096 0.000 0.664 121 V HN 0.858 9.048 8.190 0.000 0.000 0.453 122 H N 0.354 119.115 119.070 -0.515 0.000 2.319 122 H HA -0.232 4.323 4.556 -0.001 0.000 0.297 122 H C 2.252 177.485 175.328 -0.159 0.000 1.097 122 H CA 1.649 57.341 56.048 -0.593 0.000 1.285 122 H CB 0.060 29.403 29.762 -0.698 0.000 1.368 122 H HN 0.415 8.695 8.280 0.000 0.000 0.495 123 A N 0.066 122.861 122.820 -0.042 0.000 1.883 123 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 123 A C 2.611 180.213 177.584 0.032 0.000 1.186 123 A CA 1.884 53.890 52.037 -0.052 0.000 0.624 123 A CB -0.819 18.128 19.000 -0.088 0.000 0.822 123 A HN 0.508 8.658 8.150 0.000 0.000 0.444 124 S N -0.299 115.419 115.700 0.030 0.000 2.368 124 S HA -0.044 4.425 4.470 -0.002 0.000 0.224 124 S C 1.826 176.505 174.600 0.132 0.000 1.029 124 S CA 1.293 59.528 58.200 0.058 0.000 0.988 124 S CB -0.404 62.809 63.200 0.021 0.000 0.838 124 S HN 0.495 8.805 8.310 0.000 0.000 0.462 125 L N 0.976 122.297 121.223 0.163 0.000 2.093 125 L HA -0.146 4.192 4.340 -0.002 0.000 0.208 125 L C 2.333 179.387 176.870 0.307 0.000 1.085 125 L CA 1.355 56.357 54.840 0.271 0.000 0.755 125 L CB -0.482 41.756 42.059 0.298 0.000 0.904 125 L HN 0.280 8.510 8.230 0.000 0.000 0.435 126 D N 0.099 120.653 120.400 0.256 0.000 2.097 126 D HA -0.173 4.466 4.640 -0.002 0.000 0.197 126 D C 2.156 178.545 176.300 0.149 0.000 0.984 126 D CA 1.273 55.403 54.000 0.216 0.000 0.826 126 D CB 0.207 41.140 40.800 0.222 0.000 0.973 126 D HN 0.087 8.457 8.370 0.000 0.000 0.460 127 K N -0.702 119.776 120.400 0.130 0.000 2.057 127 K HA -0.125 4.193 4.320 -0.002 0.000 0.207 127 K C 2.035 178.709 176.600 0.123 0.000 1.049 127 K CA 0.922 57.266 56.287 0.095 0.000 0.931 127 K CB -0.345 32.199 32.500 0.074 0.000 0.714 127 K HN 0.173 8.423 8.250 0.000 0.000 0.440 128 F N 2.052 122.014 119.950 0.020 0.000 2.046 128 F HA -0.207 4.318 4.527 -0.003 0.000 0.297 128 F C 1.745 177.542 175.800 -0.004 0.000 1.123 128 F CA 1.504 59.505 58.000 0.002 0.000 1.199 128 F CB -0.406 38.598 39.000 0.007 0.000 0.972 128 F HN -0.130 8.170 8.300 0.000 0.000 0.474 129 L N 0.056 121.238 121.223 -0.070 0.000 2.083 129 L HA -0.191 4.147 4.340 -0.002 0.000 0.209 129 L C 2.775 179.552 176.870 -0.155 0.000 1.083 129 L CA 1.118 55.848 54.840 -0.182 0.000 0.752 129 L CB -1.318 40.754 42.059 0.022 0.000 0.899 129 L HN 0.289 8.519 8.230 0.000 0.000 0.433 130 A N -0.630 122.146 122.820 -0.073 0.000 1.933 130 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 130 A C 2.533 180.035 177.584 -0.136 0.000 1.175 130 A CA 2.071 54.063 52.037 -0.076 0.000 0.628 130 A CB -0.537 18.444 19.000 -0.032 0.000 0.814 130 A HN 0.365 8.515 8.150 0.000 0.000 0.444 131 S N -0.544 115.062 115.700 -0.156 0.000 2.368 131 S HA -0.102 4.367 4.470 -0.002 0.000 0.224 131 S C 1.909 176.360 174.600 -0.249 0.000 1.029 131 S CA 1.293 59.391 58.200 -0.170 0.000 0.988 131 S CB -0.404 62.722 63.200 -0.123 0.000 0.838 131 S HN 0.338 8.648 8.310 0.000 0.000 0.462 132 V N 1.844 121.530 119.914 -0.380 0.000 2.295 132 V HA -0.179 3.940 4.120 -0.002 0.000 0.246 132 V C 2.429 178.353 176.094 -0.284 0.000 1.049 132 V CA 1.989 64.064 62.300 -0.375 0.000 1.024 132 V CB -0.966 30.552 31.823 -0.509 0.000 0.648 132 V HN 0.432 8.622 8.190 0.000 0.000 0.447 133 S N -0.368 115.180 115.700 -0.254 0.000 2.370 133 S HA -0.231 4.238 4.470 -0.002 0.000 0.226 133 S C 2.057 176.386 174.600 -0.453 0.000 1.033 133 S CA 2.017 60.026 58.200 -0.319 0.000 1.011 133 S CB -0.506 62.599 63.200 -0.159 0.000 0.852 133 S HN 0.693 9.003 8.310 0.000 0.000 0.457 134 T N 2.117 116.483 114.554 -0.314 0.000 2.708 134 T HA -0.067 4.282 4.350 -0.002 0.000 0.266 134 T C 1.954 176.493 174.700 -0.268 0.000 1.037 134 T CA 1.278 63.213 62.100 -0.276 0.000 1.146 134 T CB -0.452 68.307 68.868 -0.182 0.000 0.865 134 T HN 0.189 8.429 8.240 0.000 0.000 0.435 135 V N 1.565 121.339 119.914 -0.234 0.000 2.261 135 V HA -0.110 4.008 4.120 -0.002 0.000 0.246 135 V C 2.477 178.446 176.094 -0.208 0.000 1.047 135 V CA 1.492 63.683 62.300 -0.183 0.000 1.015 135 V CB -0.656 31.078 31.823 -0.148 0.000 0.642 135 V HN 0.453 8.643 8.190 0.000 0.000 0.446 136 L N -0.479 120.568 121.223 -0.295 0.000 2.353 136 L HA -0.141 4.197 4.340 -0.002 0.000 0.220 136 L C 2.156 178.817 176.870 -0.348 0.000 1.133 136 L CA 1.511 56.159 54.840 -0.320 0.000 0.798 136 L CB -0.512 41.304 42.059 -0.404 0.000 0.922 136 L HN 0.348 8.578 8.230 0.000 0.000 0.445 137 T N -1.979 112.264 114.554 -0.518 0.000 3.054 137 T HA 0.011 4.360 4.350 -0.002 0.000 0.255 137 T C 1.829 176.355 174.700 -0.291 0.000 1.035 137 T CA 0.689 62.387 62.100 -0.669 0.000 0.941 137 T CB 0.248 68.541 68.868 -0.958 0.000 1.026 137 T HN 0.446 8.686 8.240 0.000 0.000 0.533 138 S N 1.575 117.177 115.700 -0.164 0.000 2.419 138 S HA -0.024 4.445 4.470 -0.002 0.000 0.233 138 S C 1.536 176.135 174.600 -0.002 0.000 1.016 138 S CA 0.841 58.990 58.200 -0.086 0.000 0.974 138 S CB -0.265 62.886 63.200 -0.081 0.000 0.786 138 S HN 0.393 8.703 8.310 0.000 0.000 0.492 139 K N -0.341 120.089 120.400 0.050 0.000 2.397 139 K HA 0.316 4.635 4.320 -0.002 0.000 0.202 139 K C 0.644 177.288 176.600 0.074 0.000 1.022 139 K CA -0.219 56.096 56.287 0.046 0.000 1.141 139 K CB -0.059 32.428 32.500 -0.021 0.000 0.857 139 K HN 0.420 8.670 8.250 0.000 0.000 0.514 140 Y N 1.791 122.033 120.300 -0.097 0.000 2.224 140 Y HA -0.237 4.313 4.550 -0.002 0.000 0.289 140 Y C 1.151 177.044 175.900 -0.012 0.000 1.146 140 Y CA 0.798 58.858 58.100 -0.067 0.000 1.182 140 Y CB 0.283 38.704 38.460 -0.066 0.000 0.983 140 Y HN 0.126 8.406 8.280 0.000 0.000 0.524 141 R N 0.000 120.584 120.500 0.141 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.153 56.100 0.088 0.000 0.921 141 R CB 0.000 30.348 30.300 0.080 0.000 0.687 141 R HN 0.000 8.270 8.270 0.000 0.000 0.535