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 2k2r_1_A DATA FIRST_RESID 1 DATA SEQUENCE RHERDAFDTL FDHAPDKLNV VKKTLITFVN KHLNKLNLEV TELETQFADG DATA SEQUENCE VYLVLLMGLL EGYFVPLHSF FLTPDSFEQK VLNVSFAFEL MQDGGLEKPK DATA SEQUENCE PRPEDIVNCD LKSTLRVLYN LFTKYRNVE 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 R HA 0.000 4.374 4.340 0.057 0.000 0.208 1 R C 0.000 176.356 176.300 0.093 0.000 0.893 1 R CA 0.000 56.134 56.100 0.056 0.000 0.921 1 R CB 0.000 30.317 30.300 0.029 0.000 0.687 2 H N 5.415 124.491 119.070 0.011 0.000 3.362 2 H HA -0.089 4.477 4.556 0.018 0.000 0.248 2 H C -0.416 174.930 175.328 0.030 0.000 1.276 2 H CA 0.373 56.432 56.048 0.019 0.000 1.520 2 H CB 0.435 30.207 29.762 0.018 0.000 1.624 2 H HN 0.331 8.725 8.280 0.189 0.000 0.502 3 E N 4.607 124.691 120.200 -0.193 0.000 2.498 3 E HA -0.193 4.079 4.350 -0.131 0.000 0.252 3 E C -0.626 175.749 176.600 -0.374 0.000 1.025 3 E CA 0.459 56.739 56.400 -0.200 0.000 0.938 3 E CB 0.041 29.691 29.700 -0.084 0.000 0.947 3 E HN -0.106 8.218 8.360 -0.059 0.000 0.478 4 R N 5.000 125.336 120.500 -0.273 0.000 2.340 4 R HA -0.057 4.301 4.340 -0.318 -0.209 0.300 4 R C -1.033 175.162 176.300 -0.176 0.000 1.069 4 R CA 0.069 56.030 56.100 -0.231 0.000 0.984 4 R CB 0.382 30.608 30.300 -0.123 0.000 1.003 4 R HN 0.020 8.181 8.270 -0.181 0.000 0.459 5 D N 6.444 126.721 120.400 -0.206 0.000 3.237 5 D HA 0.103 4.579 4.640 -0.273 0.000 0.227 5 D C -0.177 175.836 176.300 -0.479 0.000 1.378 5 D CA -0.128 53.653 54.000 -0.364 0.000 1.066 5 D CB 1.631 42.120 40.800 -0.518 0.000 1.237 5 D HN -0.265 8.016 8.370 -0.149 0.000 0.629 6 A N -1.005 121.319 122.820 -0.826 0.000 1.850 6 A HA -0.024 4.050 4.320 -0.411 0.000 0.212 6 A C 1.760 179.069 177.584 -0.457 0.000 1.208 6 A CA 2.560 54.224 52.037 -0.621 0.000 0.609 6 A CB -0.130 18.480 19.000 -0.649 0.000 0.860 6 A HN 0.233 7.677 8.150 -1.177 0.000 0.448 7 F N -3.265 116.702 119.950 0.028 0.000 2.184 7 F HA -0.499 4.083 4.527 0.091 0.000 0.301 7 F C 1.060 176.999 175.800 0.232 0.000 1.076 7 F CA 2.212 60.327 58.000 0.193 0.000 1.295 7 F CB -1.698 37.525 39.000 0.372 0.000 1.026 7 F HN 0.105 7.035 8.300 -2.283 0.000 0.494 8 D N -0.646 119.909 120.400 0.260 0.000 2.242 8 D HA -0.364 4.569 4.640 0.338 -0.090 0.193 8 D C 2.409 178.813 176.300 0.174 0.000 1.005 8 D CA 4.473 58.610 54.000 0.228 0.000 0.856 8 D CB -0.277 40.572 40.800 0.083 0.000 1.001 8 D HN 0.108 8.486 8.370 0.058 0.027 0.452 9 T N 1.952 116.546 114.554 0.066 0.000 2.777 9 T HA -0.360 4.052 4.350 0.103 0.000 0.266 9 T C 2.005 176.758 174.700 0.087 0.000 1.040 9 T CA 3.750 65.890 62.100 0.067 0.000 1.141 9 T CB 0.012 68.871 68.868 -0.014 0.000 0.868 9 T HN -0.623 7.615 8.240 -0.003 0.000 0.444 10 L N 1.527 122.757 121.223 0.011 0.000 1.990 10 L HA -0.408 3.877 4.340 -0.092 0.000 0.213 10 L C 1.802 178.604 176.870 -0.114 0.000 1.072 10 L CA 3.901 58.681 54.840 -0.100 0.000 0.755 10 L CB -0.279 41.654 42.059 -0.211 0.000 0.889 10 L HN -0.489 7.732 8.230 -0.014 0.000 0.432 11 F N -2.407 117.592 119.950 0.082 0.000 2.270 11 F HA -0.223 4.332 4.527 0.046 0.000 0.295 11 F C 1.663 177.502 175.800 0.064 0.000 1.087 11 F CA 3.286 61.327 58.000 0.069 0.000 1.365 11 F CB 0.161 39.215 39.000 0.089 0.000 1.056 11 F HN 0.523 8.856 8.300 0.256 0.121 0.506 12 D N -3.378 117.192 120.400 0.284 0.000 2.349 12 D HA -0.027 4.719 4.640 0.176 0.000 0.224 12 D C 0.282 176.708 176.300 0.209 0.000 1.029 12 D CA 2.287 56.408 54.000 0.202 0.000 0.879 12 D CB 0.326 41.233 40.800 0.179 0.000 0.906 12 D HN 0.023 8.470 8.370 0.304 0.105 0.528 13 H N -2.413 116.687 119.070 0.050 0.000 3.726 13 H HA 0.096 4.663 4.556 0.020 0.000 0.262 13 H C -2.050 173.273 175.328 -0.008 0.000 1.181 13 H CA -0.304 55.753 56.048 0.016 0.000 1.143 13 H CB 2.571 32.335 29.762 0.004 0.000 1.627 13 H HN -0.055 8.208 8.280 0.177 0.123 0.750 14 A N -0.278 122.516 122.820 -0.043 0.000 3.330 14 A HA 0.506 4.735 4.320 -0.152 0.000 0.256 14 A C -2.996 174.520 177.584 -0.113 0.000 1.185 14 A CA -0.651 51.323 52.037 -0.105 0.000 0.940 14 A CB 0.049 19.005 19.000 -0.074 0.000 1.397 14 A HN -0.356 7.739 8.150 0.021 0.067 0.678 15 P HA -0.122 4.229 4.420 -0.115 0.000 0.226 15 P C 0.441 177.698 177.300 -0.073 0.000 1.153 15 P CA 1.759 64.826 63.100 -0.055 0.000 0.777 15 P CB 0.382 32.104 31.700 0.037 0.000 0.794 16 D N -0.494 119.861 120.400 -0.074 0.000 2.197 16 D HA -0.130 4.481 4.640 -0.048 0.000 0.212 16 D C 1.747 178.001 176.300 -0.076 0.000 0.963 16 D CA 3.736 57.698 54.000 -0.063 0.000 0.864 16 D CB -0.602 40.164 40.800 -0.056 0.000 1.009 16 D HN 0.386 8.658 8.370 -0.081 0.050 0.479 17 K N 0.430 120.778 120.400 -0.088 0.000 2.147 17 K HA -0.247 4.031 4.320 -0.070 0.000 0.205 17 K C 2.109 178.641 176.600 -0.113 0.000 1.049 17 K CA 2.748 58.983 56.287 -0.087 0.000 0.936 17 K CB -0.272 32.179 32.500 -0.081 0.000 0.722 17 K HN -0.286 7.909 8.250 -0.093 0.000 0.446 18 L N -1.433 119.694 121.223 -0.160 0.000 2.043 18 L HA -0.458 3.752 4.340 -0.217 0.000 0.212 18 L C 1.197 177.983 176.870 -0.141 0.000 1.075 18 L CA 3.483 58.193 54.840 -0.216 0.000 0.752 18 L CB -0.188 41.640 42.059 -0.386 0.000 0.891 18 L HN -0.047 8.068 8.230 -0.165 0.016 0.432 19 N N -1.937 116.701 118.700 -0.102 0.000 2.080 19 N HA -0.327 4.382 4.740 -0.050 0.000 0.189 19 N C 2.004 177.483 175.510 -0.052 0.000 1.036 19 N CA 3.371 56.386 53.050 -0.059 0.000 0.846 19 N CB 0.013 38.476 38.487 -0.039 0.000 1.015 19 N HN -0.662 7.545 8.380 -0.105 0.110 0.423 20 V N 0.490 120.371 119.914 -0.054 0.000 2.490 20 V HA -0.530 3.571 4.120 -0.033 0.000 0.250 20 V C 1.797 177.855 176.094 -0.060 0.000 1.061 20 V CA 4.049 66.321 62.300 -0.046 0.000 1.064 20 V CB -0.134 31.664 31.823 -0.043 0.000 0.670 20 V HN -0.544 7.611 8.190 -0.059 0.000 0.461 21 V N -0.148 119.716 119.914 -0.082 0.000 2.407 21 V HA -0.507 3.539 4.120 -0.123 0.000 0.248 21 V C 1.807 177.844 176.094 -0.095 0.000 1.055 21 V CA 4.299 66.535 62.300 -0.107 0.000 1.049 21 V CB -0.304 31.449 31.823 -0.118 0.000 0.662 21 V HN 0.743 8.659 8.190 -0.088 0.222 0.455 22 K N -0.305 120.056 120.400 -0.066 0.000 2.057 22 K HA -0.347 3.954 4.320 -0.033 0.000 0.207 22 K C 2.010 178.602 176.600 -0.013 0.000 1.049 22 K CA 3.392 59.658 56.287 -0.034 0.000 0.931 22 K CB -0.352 32.135 32.500 -0.021 0.000 0.714 22 K HN -0.568 7.540 8.250 -0.069 0.100 0.440 23 K N -3.125 117.265 120.400 -0.017 0.000 2.209 23 K HA -0.244 4.085 4.320 0.014 0.000 0.204 23 K C 2.265 178.877 176.600 0.018 0.000 1.048 23 K CA 2.973 59.262 56.287 0.003 0.000 0.940 23 K CB -0.284 32.214 32.500 -0.003 0.000 0.729 23 K HN -0.513 7.643 8.250 -0.028 0.078 0.451 24 T N 1.028 115.569 114.554 -0.022 0.000 2.985 24 T HA -0.181 4.204 4.350 0.058 0.000 0.266 24 T C 1.014 175.752 174.700 0.063 0.000 1.076 24 T CA 4.505 66.591 62.100 -0.023 0.000 1.135 24 T CB -0.221 68.528 68.868 -0.198 0.000 0.890 24 T HN -0.682 7.369 8.240 -0.057 0.154 0.480 25 L N 0.374 121.613 121.223 0.026 0.000 2.240 25 L HA -0.255 4.313 4.340 0.381 0.000 0.211 25 L C 1.348 178.382 176.870 0.272 0.000 1.106 25 L CA 2.650 57.614 54.840 0.207 0.000 0.793 25 L CB -0.610 41.511 42.059 0.103 0.000 0.927 25 L HN -0.713 7.364 8.230 -0.032 0.134 0.446 26 I N -0.603 120.055 120.570 0.147 0.000 2.394 26 I HA -0.516 3.707 4.170 0.088 0.000 0.251 26 I C 1.889 178.069 176.117 0.105 0.000 1.136 26 I CA 4.072 65.430 61.300 0.097 0.000 1.425 26 I CB -0.540 37.486 38.000 0.042 0.000 1.079 26 I HN -0.087 8.042 8.210 0.096 0.139 0.425 27 T N 2.156 116.809 114.554 0.165 0.000 2.701 27 T HA -0.359 4.041 4.350 0.084 0.000 0.263 27 T C 1.243 176.058 174.700 0.191 0.000 1.040 27 T CA 4.846 67.043 62.100 0.163 0.000 1.147 27 T CB -0.335 68.657 68.868 0.207 0.000 0.865 27 T HN -0.513 7.709 8.240 0.178 0.125 0.426 28 F N 1.709 121.795 119.950 0.228 0.000 2.120 28 F HA -0.373 4.150 4.527 -0.008 0.000 0.300 28 F C 1.064 176.919 175.800 0.091 0.000 1.095 28 F CA 3.113 61.172 58.000 0.099 0.000 1.249 28 F CB -0.120 38.951 39.000 0.117 0.000 0.995 28 F HN -0.668 8.024 8.300 0.654 0.000 0.480 29 V N -1.035 118.680 119.914 -0.331 0.000 2.453 29 V HA -0.460 3.352 4.120 -0.514 0.000 0.247 29 V C 2.083 178.039 176.094 -0.230 0.000 1.048 29 V CA 2.990 65.109 62.300 -0.301 0.000 1.049 29 V CB -1.161 30.646 31.823 -0.025 0.000 0.672 29 V HN -0.484 7.740 8.190 0.064 0.004 0.457 30 N N -1.078 117.530 118.700 -0.154 0.000 2.443 30 N HA -0.289 4.328 4.740 -0.205 0.000 0.184 30 N C 1.857 177.262 175.510 -0.175 0.000 1.037 30 N CA 3.262 56.217 53.050 -0.158 0.000 0.896 30 N CB -0.073 38.374 38.487 -0.066 0.000 0.959 30 N HN -0.044 8.086 8.380 -0.071 0.207 0.442 31 K N 0.485 120.783 120.400 -0.171 0.000 2.029 31 K HA -0.236 4.035 4.320 -0.081 0.000 0.205 31 K C 1.654 178.167 176.600 -0.144 0.000 1.042 31 K CA 3.243 59.459 56.287 -0.118 0.000 0.949 31 K CB 0.027 32.492 32.500 -0.059 0.000 0.740 31 K HN -0.452 7.474 8.250 -0.194 0.207 0.442 32 H N -1.132 117.793 119.070 -0.241 0.000 2.457 32 H HA -0.210 4.275 4.556 -0.119 0.000 0.297 32 H C 2.121 177.380 175.328 -0.115 0.000 1.092 32 H CA 3.024 58.961 56.048 -0.185 0.000 1.309 32 H CB 0.062 29.651 29.762 -0.290 0.000 1.382 32 H HN -0.680 7.457 8.280 -0.238 0.000 0.535 33 L N -0.756 119.976 121.223 -0.819 0.000 2.130 33 L HA -0.203 3.784 4.340 -0.588 0.000 0.200 33 L C 1.498 178.210 176.870 -0.262 0.000 1.075 33 L CA 1.430 55.905 54.840 -0.609 0.000 0.768 33 L CB 0.474 42.204 42.059 -0.547 0.000 0.933 33 L HN 0.282 8.043 8.230 -0.702 0.048 0.451 34 N N -1.508 117.072 118.700 -0.200 0.000 2.314 34 N HA -0.399 4.285 4.740 -0.095 0.000 0.191 34 N C 2.290 177.746 175.510 -0.091 0.000 1.007 34 N CA 2.836 55.820 53.050 -0.111 0.000 0.883 34 N CB -0.025 38.414 38.487 -0.079 0.000 0.969 34 N HN 0.431 8.504 8.380 -0.228 0.170 0.441 35 K N -0.235 120.105 120.400 -0.101 0.000 1.991 35 K HA -0.274 4.011 4.320 -0.058 0.000 0.212 35 K C 1.482 178.032 176.600 -0.082 0.000 1.049 35 K CA 2.408 58.651 56.287 -0.075 0.000 0.932 35 K CB -0.218 32.246 32.500 -0.060 0.000 0.717 35 K HN -0.642 7.473 8.250 -0.134 0.055 0.441 36 L N -2.631 118.535 121.223 -0.094 0.000 2.622 36 L HA -0.078 4.204 4.340 -0.096 0.000 0.233 36 L C -1.453 175.381 176.870 -0.061 0.000 1.156 36 L CA -0.266 54.524 54.840 -0.084 0.000 0.866 36 L CB -0.885 41.131 42.059 -0.071 0.000 0.980 36 L HN -0.279 7.886 8.230 -0.108 0.000 0.448 37 N N -3.905 114.755 118.700 -0.066 0.000 2.525 37 N HA -0.419 4.329 4.740 -0.055 -0.041 0.283 37 N C -2.133 173.352 175.510 -0.042 0.000 1.259 37 N CA 0.811 53.832 53.050 -0.050 0.000 0.689 37 N CB -1.734 36.733 38.487 -0.033 0.000 0.899 37 N HN -0.762 7.377 8.380 -0.079 0.193 0.541 38 L N 0.834 122.023 121.223 -0.057 0.000 2.542 38 L HA 0.250 4.578 4.340 -0.020 0.000 0.239 38 L C -1.582 175.257 176.870 -0.053 0.000 1.256 38 L CA -1.504 53.313 54.840 -0.040 0.000 1.282 38 L CB 2.818 44.861 42.059 -0.027 0.000 1.667 38 L HN -0.256 7.926 8.230 -0.081 0.000 0.484 39 E N -0.997 119.173 120.200 -0.050 0.000 2.522 39 E HA 0.191 4.495 4.350 -0.077 0.000 0.315 39 E C -2.061 174.491 176.600 -0.079 0.000 0.917 39 E CA -0.453 55.910 56.400 -0.061 0.000 0.796 39 E CB 2.320 31.999 29.700 -0.035 0.000 1.323 39 E HN 0.034 8.377 8.360 -0.029 0.000 0.397 40 V N 4.511 124.353 119.914 -0.120 0.000 2.863 40 V HA 0.143 4.132 4.120 -0.219 0.000 0.307 40 V C -1.044 174.989 176.094 -0.102 0.000 1.061 40 V CA -1.740 60.454 62.300 -0.177 0.000 1.024 40 V CB 1.357 33.036 31.823 -0.240 0.000 1.049 40 V HN 0.317 8.437 8.190 -0.117 0.000 0.471 41 T N 2.224 116.719 114.554 -0.098 0.000 3.073 41 T HA 0.125 4.456 4.350 -0.031 0.000 0.264 41 T C -1.521 173.163 174.700 -0.027 0.000 0.893 41 T CA 0.769 62.843 62.100 -0.043 0.000 0.863 41 T CB 1.256 70.109 68.868 -0.026 0.000 1.247 41 T HN -0.332 7.821 8.240 -0.145 0.000 0.546 42 E N 2.902 123.077 120.200 -0.041 0.000 2.795 42 E HA 0.243 4.603 4.350 0.015 0.000 0.226 42 E C -0.888 175.728 176.600 0.028 0.000 1.088 42 E CA -1.571 54.831 56.400 0.003 0.000 0.812 42 E CB -0.242 29.471 29.700 0.021 0.000 1.328 42 E HN -0.178 8.127 8.360 -0.092 0.000 0.410 43 L N 3.749 125.000 121.223 0.048 0.000 2.042 43 L HA -0.378 4.052 4.340 0.150 0.000 0.210 43 L C 1.168 178.132 176.870 0.156 0.000 1.076 43 L CA 3.368 58.279 54.840 0.118 0.000 0.749 43 L CB 0.078 42.197 42.059 0.099 0.000 0.893 43 L HN 0.371 8.621 8.230 0.033 0.000 0.432 44 E N -3.103 117.151 120.200 0.090 0.000 2.021 44 E HA -0.400 3.974 4.350 0.039 0.000 0.200 44 E C 1.643 178.341 176.600 0.162 0.000 1.015 44 E CA 2.992 59.444 56.400 0.085 0.000 0.824 44 E CB -0.989 28.747 29.700 0.061 0.000 0.762 44 E HN 0.389 8.787 8.360 0.062 -0.001 0.454 45 T N -6.221 108.422 114.554 0.149 0.000 3.160 45 T HA -0.171 4.292 4.350 0.190 0.000 0.257 45 T C 0.595 175.437 174.700 0.238 0.000 1.147 45 T CA 0.283 62.490 62.100 0.179 0.000 1.064 45 T CB -0.699 68.249 68.868 0.134 0.000 0.949 45 T HN 0.152 8.458 8.240 0.110 0.000 0.526 46 Q N -1.172 118.789 119.800 0.269 0.000 2.369 46 Q HA -0.103 4.518 4.340 0.289 -0.107 0.206 46 Q C 0.050 176.245 176.000 0.325 0.000 0.963 46 Q CA 2.541 58.514 55.803 0.283 0.000 0.894 46 Q CB 0.529 29.360 28.738 0.155 0.000 0.965 46 Q HN -0.468 7.742 8.270 0.258 0.215 0.475 47 F N -3.394 116.645 119.950 0.148 0.000 2.746 47 F HA 0.053 4.666 4.527 0.145 0.000 0.297 47 F C 1.558 177.443 175.800 0.142 0.000 1.113 47 F CA 0.029 58.111 58.000 0.136 0.000 1.367 47 F CB 0.323 39.385 39.000 0.103 0.000 1.111 47 F HN -0.762 7.873 8.300 0.619 0.037 0.590 48 A N -1.293 121.720 122.820 0.320 0.000 2.233 48 A HA -0.140 4.329 4.320 0.249 0.000 0.230 48 A C -1.250 176.458 177.584 0.206 0.000 1.347 48 A CA 0.945 53.130 52.037 0.246 0.000 1.087 48 A CB -2.130 17.001 19.000 0.217 0.000 0.871 48 A HN 0.353 8.586 8.150 0.338 0.119 0.519 49 D N -5.287 115.226 120.400 0.188 0.000 1.996 49 D HA -0.053 4.674 4.640 0.145 0.000 0.613 49 D C 0.278 176.651 176.300 0.123 0.000 0.806 49 D CA 0.321 54.413 54.000 0.154 0.000 1.127 49 D CB 0.814 41.715 40.800 0.168 0.000 1.417 49 D HN -0.365 7.915 8.370 0.195 0.208 0.450 50 G N -0.125 108.713 108.800 0.064 0.000 2.216 50 G HA2 -0.459 3.374 3.960 -0.212 0.000 0.269 50 G HA3 -0.459 3.608 3.960 0.041 -0.082 0.269 50 G C 0.603 175.513 174.900 0.017 0.000 0.981 50 G CA 1.645 46.728 45.100 -0.029 0.000 0.658 50 G HN -0.353 7.851 8.290 0.076 0.131 0.539 51 V N 2.284 122.242 119.914 0.075 0.000 2.239 51 V HA -0.318 4.051 4.120 0.414 0.000 0.242 51 V C 1.178 177.257 176.094 -0.026 0.000 1.038 51 V CA 4.336 66.711 62.300 0.124 0.000 1.002 51 V CB -0.036 31.753 31.823 -0.056 0.000 0.641 51 V HN 0.391 8.917 8.190 0.083 -0.287 0.449 52 Y N -2.347 117.966 120.300 0.022 0.000 2.465 52 Y HA -0.308 4.309 4.550 0.111 0.000 0.289 52 Y C 2.281 178.016 175.900 -0.274 0.000 1.150 52 Y CA 3.581 61.673 58.100 -0.013 0.000 1.293 52 Y CB -1.312 37.164 38.460 0.026 0.000 0.977 52 Y HN -0.820 7.615 8.280 -0.037 -0.177 0.556 53 L N -1.225 119.843 121.223 -0.259 0.000 1.993 53 L HA -0.351 3.685 4.340 -0.506 0.000 0.206 53 L C 1.487 178.073 176.870 -0.473 0.000 1.074 53 L CA 3.356 57.926 54.840 -0.450 0.000 0.746 53 L CB 0.036 41.799 42.059 -0.494 0.000 0.896 53 L HN -0.461 7.546 8.230 -0.190 0.109 0.435 54 V N -1.830 117.750 119.914 -0.557 0.000 2.568 54 V HA -0.455 3.293 4.120 -0.620 0.000 0.253 54 V C 2.325 178.016 176.094 -0.673 0.000 1.072 54 V CA 3.531 65.344 62.300 -0.811 0.000 1.084 54 V CB -0.530 30.319 31.823 -1.623 0.000 0.676 54 V HN -0.735 7.179 8.190 -0.459 0.000 0.469 55 L N -1.836 119.099 121.223 -0.480 0.000 2.046 55 L HA -0.327 3.946 4.340 -0.111 0.000 0.208 55 L C 1.945 178.683 176.870 -0.221 0.000 1.077 55 L CA 2.974 57.718 54.840 -0.161 0.000 0.747 55 L CB -0.560 41.595 42.059 0.159 0.000 0.896 55 L HN -0.504 7.442 8.230 -0.425 0.029 0.432 56 L N -0.485 120.344 121.223 -0.657 0.000 1.971 56 L HA -0.465 3.415 4.340 -0.766 0.000 0.215 56 L C 1.350 178.082 176.870 -0.230 0.000 1.072 56 L CA 3.152 57.569 54.840 -0.705 0.000 0.758 56 L CB -0.642 40.954 42.059 -0.772 0.000 0.889 56 L HN -0.553 7.152 8.230 -0.725 0.090 0.433 57 M N -3.423 116.042 119.600 -0.225 0.000 2.103 57 M HA -0.546 3.913 4.480 -0.036 0.000 0.255 57 M C 2.488 178.760 176.300 -0.047 0.000 1.074 57 M CA 4.104 59.337 55.300 -0.110 0.000 1.090 57 M CB -0.732 31.764 32.600 -0.174 0.000 1.325 57 M HN -0.514 7.584 8.290 -0.321 0.000 0.403 58 G N -1.849 106.920 108.800 -0.051 0.000 2.404 58 G HA2 -0.156 3.842 3.960 0.064 0.000 0.213 58 G HA3 -0.156 3.844 3.960 0.068 0.000 0.213 58 G C 0.841 175.775 174.900 0.056 0.000 1.189 58 G CA 1.454 46.579 45.100 0.041 0.000 0.796 58 G HN -0.787 7.343 8.290 -0.120 0.088 0.532 59 L N 1.167 122.426 121.223 0.061 0.000 2.349 59 L HA -0.286 4.059 4.340 0.009 0.000 0.220 59 L C 1.850 178.757 176.870 0.062 0.000 1.130 59 L CA 2.279 57.155 54.840 0.059 0.000 0.791 59 L CB -0.884 41.247 42.059 0.121 0.000 0.918 59 L HN 0.158 8.429 8.230 0.069 0.000 0.444 60 L N -0.773 120.495 121.223 0.074 0.000 2.034 60 L HA -0.216 4.185 4.340 0.101 0.000 0.203 60 L C 1.968 178.874 176.870 0.061 0.000 1.074 60 L CA 2.842 57.737 54.840 0.092 0.000 0.748 60 L CB -0.598 41.549 42.059 0.147 0.000 0.905 60 L HN -0.172 8.023 8.230 0.059 0.071 0.439 61 E N -3.412 116.820 120.200 0.053 0.000 2.274 61 E HA -0.180 4.189 4.350 0.032 0.000 0.194 61 E C 0.372 177.010 176.600 0.063 0.000 0.996 61 E CA 0.669 57.096 56.400 0.045 0.000 0.840 61 E CB 0.796 30.515 29.700 0.032 0.000 0.772 61 E HN -0.692 7.699 8.360 0.052 0.000 0.491 62 G N -0.967 107.873 108.800 0.066 0.000 2.898 62 G HA2 -0.359 3.596 3.960 -0.008 0.000 0.267 62 G HA3 -0.359 3.625 3.960 0.040 0.000 0.267 62 G C -1.950 173.028 174.900 0.130 0.000 1.061 62 G CA 0.133 45.260 45.100 0.046 0.000 1.230 62 G HN 0.370 8.466 8.290 0.061 0.231 0.569 63 Y N 3.231 123.482 120.300 -0.081 0.000 2.705 63 Y HA 0.186 4.758 4.550 0.038 0.000 0.332 63 Y C -1.956 173.879 175.900 -0.109 0.000 1.221 63 Y CA -1.696 56.394 58.100 -0.017 0.000 1.059 63 Y CB 2.519 41.020 38.460 0.068 0.000 1.298 63 Y HN -0.669 7.641 8.280 0.050 0.000 0.459 64 F N 3.812 123.313 119.950 -0.748 0.000 2.404 64 F HA 0.208 4.635 4.527 -0.167 0.000 0.359 64 F C -0.695 175.088 175.800 -0.028 0.000 1.134 64 F CA -0.330 57.462 58.000 -0.347 0.000 1.160 64 F CB 0.193 38.920 39.000 -0.456 0.000 1.186 64 F HN -0.056 7.231 8.300 -1.688 0.000 0.526 65 V N 3.615 123.648 119.914 0.198 0.000 2.266 65 V HA 0.349 4.694 4.120 0.375 0.000 0.271 65 V C -2.133 174.150 176.094 0.314 0.000 1.032 65 V CA -5.231 57.261 62.300 0.319 0.000 0.806 65 V CB -0.328 31.649 31.823 0.256 0.000 1.052 65 V HN -0.210 8.034 8.190 0.089 0.000 0.449 66 P HA 0.021 4.501 4.420 0.099 0.000 0.268 66 P C -0.032 177.221 177.300 -0.079 0.000 1.208 66 P CA -0.624 62.487 63.100 0.017 0.000 0.777 66 P CB 0.972 32.521 31.700 -0.251 0.000 0.875 67 L N -2.330 118.885 121.223 -0.013 0.000 2.362 67 L HA -0.223 4.130 4.340 0.020 0.000 0.219 67 L C -0.249 176.320 176.870 -0.502 0.000 1.134 67 L CA 1.668 56.426 54.840 -0.137 0.000 0.807 67 L CB -0.344 41.706 42.059 -0.015 0.000 0.927 67 L HN 0.132 8.423 8.230 0.101 0.000 0.447 68 H N -8.324 110.446 119.070 -0.500 0.000 2.505 68 H HA 0.346 4.594 4.556 -0.512 0.000 0.260 68 H C -0.709 174.357 175.328 -0.436 0.000 1.232 68 H CA -1.731 54.045 56.048 -0.454 0.000 0.991 68 H CB -1.170 28.451 29.762 -0.234 0.000 1.729 68 H HN -0.355 7.757 8.280 -0.199 0.049 0.561 69 S N -0.373 114.779 115.700 -0.913 0.000 2.539 69 S HA 0.016 4.263 4.470 -0.372 0.000 0.226 69 S C 0.249 174.771 174.600 -0.130 0.000 1.054 69 S CA 0.953 58.893 58.200 -0.433 0.000 0.910 69 S CB 1.160 64.264 63.200 -0.159 0.000 0.818 69 S HN -0.404 6.915 8.310 -1.553 0.058 0.490 70 F N 0.058 120.035 119.950 0.045 0.000 2.270 70 F HA 0.029 4.646 4.527 0.149 0.000 0.189 70 F C -0.015 175.845 175.800 0.099 0.000 0.694 70 F CA -1.357 56.737 58.000 0.156 0.000 1.083 70 F CB -0.340 38.849 39.000 0.314 0.000 2.229 70 F HN -0.775 6.444 8.300 -1.802 0.000 0.686 71 F N 0.354 120.424 119.950 0.199 0.000 2.480 71 F HA -0.122 4.350 4.527 -0.091 0.000 0.319 71 F C 0.495 176.285 175.800 -0.016 0.000 1.230 71 F CA 0.315 58.310 58.000 -0.009 0.000 1.285 71 F CB 1.328 40.313 39.000 -0.024 0.000 1.208 71 F HN -0.186 8.557 8.300 0.739 0.000 0.579 72 L N -0.173 120.694 121.223 -0.594 0.000 2.309 72 L HA -0.091 4.113 4.340 -0.227 0.000 0.225 72 L C -0.159 176.754 176.870 0.072 0.000 1.209 72 L CA 0.364 55.060 54.840 -0.240 0.000 0.822 72 L CB 0.222 42.091 42.059 -0.317 0.000 1.148 72 L HN -0.085 6.930 8.230 -2.024 0.000 0.591 73 T N 0.497 115.076 114.554 0.042 0.000 2.817 73 T HA 0.171 4.567 4.350 0.077 0.000 0.293 73 T C -1.592 173.181 174.700 0.123 0.000 0.964 73 T CA -2.821 59.323 62.100 0.072 0.000 1.085 73 T CB 0.880 69.761 68.868 0.022 0.000 0.921 73 T HN -0.118 8.116 8.240 -0.009 0.000 0.502 74 P HA 0.058 4.567 4.420 0.147 0.000 0.262 74 P C -1.041 176.321 177.300 0.103 0.000 1.199 74 P CA -0.444 62.734 63.100 0.130 0.000 0.763 74 P CB 0.827 32.600 31.700 0.123 0.000 0.790 75 D N 1.642 122.102 120.400 0.099 0.000 2.615 75 D HA -0.041 4.643 4.640 0.073 0.000 0.259 75 D C -0.334 176.021 176.300 0.092 0.000 0.999 75 D CA 1.258 55.307 54.000 0.082 0.000 0.938 75 D CB 1.398 42.240 40.800 0.070 0.000 1.121 75 D HN 0.400 8.835 8.370 0.108 0.000 0.487 76 S N -2.046 113.715 115.700 0.102 0.000 2.823 76 S HA 0.102 4.652 4.470 0.133 0.000 0.316 76 S C 0.854 175.560 174.600 0.177 0.000 1.116 76 S CA -0.940 57.340 58.200 0.132 0.000 0.911 76 S CB 2.816 66.088 63.200 0.119 0.000 1.276 76 S HN -0.854 7.628 8.310 0.095 -0.115 0.565 77 F N 3.754 123.732 119.950 0.047 0.000 2.051 77 F HA -0.182 4.378 4.527 0.054 0.000 0.296 77 F C 1.402 177.229 175.800 0.045 0.000 1.122 77 F CA 2.521 60.549 58.000 0.047 0.000 1.201 77 F CB -0.456 38.567 39.000 0.038 0.000 0.978 77 F HN 0.349 8.840 8.300 0.317 0.000 0.472 78 E N -3.093 117.001 120.200 -0.175 0.000 2.114 78 E HA -0.578 3.426 4.350 -0.577 0.000 0.199 78 E C 2.236 178.699 176.600 -0.229 0.000 1.008 78 E CA 3.656 59.870 56.400 -0.309 0.000 0.810 78 E CB -0.407 29.244 29.700 -0.083 0.000 0.739 78 E HN 0.488 8.923 8.360 0.125 0.000 0.456 79 Q N -2.942 116.805 119.800 -0.089 0.000 2.224 79 Q HA -0.246 4.052 4.340 -0.070 0.000 0.203 79 Q C 2.424 178.388 176.000 -0.060 0.000 0.970 79 Q CA 2.611 58.391 55.803 -0.039 0.000 0.865 79 Q CB -0.080 28.698 28.738 0.067 0.000 0.922 79 Q HN -0.115 8.133 8.270 -0.023 0.008 0.445 80 K N 0.511 120.872 120.400 -0.066 0.000 2.021 80 K HA -0.220 4.126 4.320 0.042 0.000 0.205 80 K C 2.164 178.706 176.600 -0.097 0.000 1.047 80 K CA 3.446 59.724 56.287 -0.014 0.000 0.943 80 K CB 0.085 32.638 32.500 0.088 0.000 0.725 80 K HN -0.000 8.040 8.250 -0.080 0.161 0.439 81 V N 0.247 119.975 119.914 -0.310 0.000 2.546 81 V HA -0.359 3.666 4.120 -0.158 0.000 0.254 81 V C 2.083 178.084 176.094 -0.154 0.000 1.076 81 V CA 3.620 65.742 62.300 -0.296 0.000 1.087 81 V CB -1.073 30.393 31.823 -0.594 0.000 0.674 81 V HN 0.247 8.125 8.190 -0.521 0.000 0.470 82 L N 0.475 121.584 121.223 -0.189 0.000 2.022 82 L HA -0.263 3.985 4.340 -0.154 0.000 0.204 82 L C 1.416 178.214 176.870 -0.120 0.000 1.076 82 L CA 2.863 57.578 54.840 -0.208 0.000 0.749 82 L CB -1.267 40.553 42.059 -0.399 0.000 0.903 82 L HN -0.223 7.734 8.230 -0.226 0.138 0.439 83 N N -0.634 118.006 118.700 -0.099 0.000 2.247 83 N HA -0.394 4.451 4.740 0.175 0.000 0.189 83 N C 2.613 178.207 175.510 0.140 0.000 1.009 83 N CA 3.679 56.787 53.050 0.095 0.000 0.872 83 N CB 0.225 38.794 38.487 0.138 0.000 0.980 83 N HN -0.544 7.751 8.380 -0.141 0.000 0.436 84 V N -1.150 118.825 119.914 0.101 0.000 2.599 84 V HA -0.242 3.950 4.120 0.120 0.000 0.245 84 V C 1.250 177.465 176.094 0.202 0.000 1.046 84 V CA 3.664 66.053 62.300 0.148 0.000 1.065 84 V CB 0.094 32.030 31.823 0.189 0.000 0.703 84 V HN -0.244 7.851 8.190 0.054 0.128 0.464 85 S N 1.654 117.464 115.700 0.183 0.000 2.419 85 S HA -0.320 4.435 4.470 0.475 0.000 0.233 85 S C 1.966 176.725 174.600 0.266 0.000 1.016 85 S CA 3.465 61.840 58.200 0.292 0.000 0.974 85 S CB -0.196 63.105 63.200 0.168 0.000 0.786 85 S HN -0.333 7.943 8.310 0.101 0.095 0.492 86 F N 2.613 122.570 119.950 0.012 0.000 2.098 86 F HA -0.275 4.210 4.527 -0.069 0.000 0.294 86 F C 0.273 176.074 175.800 0.001 0.000 1.107 86 F CA 1.138 59.118 58.000 -0.033 0.000 1.234 86 F CB -0.215 38.754 39.000 -0.051 0.000 1.002 86 F HN 0.178 8.602 8.300 0.260 0.032 0.472 87 A N -0.127 122.531 122.820 -0.271 0.000 1.948 87 A HA -0.424 3.462 4.320 -0.724 0.000 0.220 87 A C 1.716 179.252 177.584 -0.081 0.000 1.177 87 A CA 2.866 54.679 52.037 -0.374 0.000 0.636 87 A CB -0.887 17.991 19.000 -0.202 0.000 0.815 87 A HN -0.374 7.754 8.150 -0.035 0.000 0.449 88 F N -2.535 117.380 119.950 -0.058 0.000 2.365 88 F HA -0.338 4.198 4.527 0.015 0.000 0.300 88 F C 1.352 177.156 175.800 0.007 0.000 1.090 88 F CA 1.147 59.150 58.000 0.006 0.000 1.408 88 F CB -0.275 38.752 39.000 0.044 0.000 1.060 88 F HN -0.013 8.432 8.300 0.255 0.008 0.534 89 E N 0.160 120.179 120.200 -0.302 0.000 2.033 89 E HA -0.205 3.744 4.350 -0.668 0.000 0.189 89 E C 2.554 179.044 176.600 -0.183 0.000 0.979 89 E CA 2.995 59.182 56.400 -0.354 0.000 0.802 89 E CB -0.016 29.642 29.700 -0.069 0.000 0.763 89 E HN 0.101 8.192 8.360 -0.094 0.212 0.449 90 L N -1.677 119.456 121.223 -0.150 0.000 2.362 90 L HA -0.243 4.064 4.340 -0.054 0.000 0.219 90 L C 2.582 179.401 176.870 -0.086 0.000 1.134 90 L CA 2.491 57.262 54.840 -0.116 0.000 0.807 90 L CB -0.486 41.452 42.059 -0.202 0.000 0.927 90 L HN -0.013 8.079 8.230 -0.229 0.000 0.447 91 M N -0.986 118.574 119.600 -0.067 0.000 2.191 91 M HA -0.301 4.193 4.480 0.022 0.000 0.262 91 M C 1.605 177.935 176.300 0.049 0.000 1.083 91 M CA 1.924 57.240 55.300 0.028 0.000 1.154 91 M CB -0.684 31.983 32.600 0.112 0.000 1.344 91 M HN -0.113 7.963 8.290 -0.098 0.155 0.431 92 Q N -0.157 119.662 119.800 0.032 0.000 2.217 92 Q HA -0.394 4.159 4.340 0.137 -0.131 0.209 92 Q C 2.490 178.491 176.000 0.002 0.000 0.988 92 Q CA 3.072 58.897 55.803 0.036 0.000 0.878 92 Q CB -0.284 28.378 28.738 -0.126 0.000 0.909 92 Q HN -0.233 7.910 8.270 -0.021 0.115 0.424 93 D N -2.508 117.875 120.400 -0.029 0.000 2.144 93 D HA -0.119 4.513 4.640 -0.013 0.000 0.207 93 D C 1.909 178.208 176.300 -0.002 0.000 0.970 93 D CA 1.837 55.826 54.000 -0.017 0.000 0.853 93 D CB 0.539 41.323 40.800 -0.026 0.000 1.007 93 D HN -0.710 7.508 8.370 -0.055 0.119 0.469 94 G N -1.534 107.266 108.800 -0.001 0.000 2.807 94 G HA2 -0.160 3.800 3.960 0.000 0.000 0.207 94 G HA3 -0.160 3.806 3.960 0.010 0.000 0.207 94 G C -0.817 174.099 174.900 0.026 0.000 1.151 94 G CA 0.622 45.727 45.100 0.009 0.000 0.800 94 G HN 0.117 8.237 8.290 -0.011 0.163 0.523 95 G N -0.509 108.312 108.800 0.035 0.000 2.456 95 G HA2 -0.256 3.728 3.960 0.040 0.000 0.204 95 G HA3 -0.256 3.729 3.960 0.042 0.000 0.204 95 G C -0.098 174.852 174.900 0.083 0.000 1.193 95 G CA -0.399 44.730 45.100 0.049 0.000 1.220 95 G HN -0.245 7.896 8.290 0.029 0.166 0.565 96 L N 0.376 121.654 121.223 0.091 0.000 5.359 96 L HA -0.488 3.914 4.340 0.102 0.000 0.419 96 L C -0.905 176.037 176.870 0.120 0.000 0.881 96 L CA 2.027 56.937 54.840 0.116 0.000 1.682 96 L CB -0.123 42.028 42.059 0.154 0.000 1.375 96 L HN 0.360 8.636 8.230 0.076 0.000 0.618 97 E N -4.500 115.774 120.200 0.122 0.000 3.454 97 E HA -0.392 4.027 4.350 0.115 0.000 0.262 97 E C -1.019 175.694 176.600 0.189 0.000 1.466 97 E CA 1.264 57.739 56.400 0.125 0.000 2.118 97 E CB -1.131 28.619 29.700 0.083 0.000 2.041 97 E HN 0.085 8.329 8.360 0.109 0.182 0.490 98 K N 2.345 122.828 120.400 0.139 0.000 2.267 98 K HA 0.156 4.611 4.320 0.225 0.000 0.282 98 K C -1.752 174.845 176.600 -0.004 0.000 1.078 98 K CA -1.646 54.710 56.287 0.114 0.000 0.903 98 K CB -0.430 32.121 32.500 0.086 0.000 1.111 98 K HN 0.083 8.393 8.250 0.101 0.000 0.475 99 P HA -0.031 4.365 4.420 -0.041 0.000 0.269 99 P C 0.348 177.590 177.300 -0.097 0.000 1.217 99 P CA -0.428 62.595 63.100 -0.128 0.000 0.783 99 P CB 0.458 32.005 31.700 -0.255 0.000 0.898 100 K N -0.062 120.315 120.400 -0.038 0.000 2.005 100 K HA 0.013 4.331 4.320 -0.004 0.000 0.206 100 K C -0.968 175.623 176.600 -0.015 0.000 1.044 100 K CA 0.959 57.245 56.287 -0.001 0.000 0.942 100 K CB -2.696 29.836 32.500 0.053 0.000 0.727 100 K HN 0.302 8.540 8.250 -0.020 0.000 0.439 101 P HA -0.021 4.385 4.420 -0.023 0.000 0.312 101 P C -1.239 176.012 177.300 -0.081 0.000 1.307 101 P CA -0.537 62.543 63.100 -0.034 0.000 0.738 101 P CB 1.069 32.754 31.700 -0.025 0.000 1.422 102 R N -3.536 116.926 120.500 -0.062 0.000 2.750 102 R HA 0.425 4.680 4.340 -0.141 0.000 0.281 102 R C -1.450 174.830 176.300 -0.035 0.000 0.972 102 R CA -2.972 53.085 56.100 -0.072 0.000 0.912 102 R CB 1.072 31.358 30.300 -0.023 0.000 1.187 102 R HN -0.257 8.131 8.270 -0.038 -0.142 0.464 103 P HA -0.348 4.109 4.420 0.062 0.000 0.219 103 P C 1.001 178.344 177.300 0.072 0.000 1.151 103 P CA 3.018 66.141 63.100 0.039 0.000 0.850 103 P CB 0.152 31.892 31.700 0.066 0.000 0.784 104 E N -2.689 117.559 120.200 0.080 0.000 2.016 104 E HA -0.397 4.094 4.350 0.234 0.000 0.190 104 E C 1.663 178.369 176.600 0.177 0.000 0.985 104 E CA 3.749 60.267 56.400 0.198 0.000 0.802 104 E CB -0.764 29.091 29.700 0.259 0.000 0.762 104 E HN 0.235 8.584 8.360 0.054 0.043 0.448 105 D N -1.963 118.493 120.400 0.092 0.000 2.254 105 D HA -0.273 4.461 4.640 0.034 -0.074 0.201 105 D C 2.153 178.477 176.300 0.039 0.000 0.998 105 D CA 3.280 57.304 54.000 0.039 0.000 0.885 105 D CB -1.001 39.795 40.800 -0.008 0.000 0.915 105 D HN -0.554 7.858 8.370 0.071 0.000 0.460 106 I N -1.376 119.228 120.570 0.057 0.000 2.272 106 I HA -0.111 4.039 4.170 -0.032 0.000 0.235 106 I C 2.305 178.505 176.117 0.138 0.000 1.071 106 I CA 0.258 61.584 61.300 0.043 0.000 1.374 106 I CB -0.834 37.204 38.000 0.062 0.000 1.121 106 I HN -0.609 7.481 8.210 0.072 0.163 0.420 107 V N 0.531 120.573 119.914 0.215 0.000 2.527 107 V HA -0.492 3.793 4.120 0.275 0.000 0.255 107 V C 1.653 177.895 176.094 0.246 0.000 1.081 107 V CA 3.841 66.302 62.300 0.267 0.000 1.092 107 V CB -0.436 31.569 31.823 0.303 0.000 0.673 107 V HN -0.383 7.929 8.190 0.203 0.000 0.470 108 N N -1.725 117.098 118.700 0.205 0.000 2.724 108 N HA -0.236 4.553 4.740 0.082 0.000 0.198 108 N C 0.207 175.758 175.510 0.068 0.000 1.301 108 N CA 1.529 54.643 53.050 0.107 0.000 0.942 108 N CB -0.389 38.133 38.487 0.059 0.000 1.033 108 N HN 0.366 8.724 8.380 0.205 0.145 0.447 109 C N -3.627 115.732 119.300 0.098 0.000 4.440 109 C HA -0.413 4.105 4.460 0.096 0.000 0.290 109 C C -1.634 173.386 174.990 0.049 0.000 1.690 109 C CA 1.538 60.603 59.018 0.078 0.000 1.993 109 C CB -1.363 26.418 27.740 0.068 0.000 1.895 109 C HN -0.264 7.885 8.230 0.136 0.163 0.702 110 D N -1.977 118.445 120.400 0.036 0.000 2.357 110 D HA -0.090 4.569 4.640 0.032 0.000 0.242 110 D C -0.197 176.125 176.300 0.038 0.000 1.153 110 D CA -0.195 53.822 54.000 0.028 0.000 0.918 110 D CB 0.702 41.503 40.800 0.001 0.000 1.181 110 D HN -0.717 7.555 8.370 0.040 0.122 0.435 111 L N -0.742 120.525 121.223 0.074 0.000 2.265 111 L HA -0.068 4.291 4.340 0.032 0.000 0.195 111 L C 1.840 178.776 176.870 0.109 0.000 1.083 111 L CA 2.914 57.800 54.840 0.077 0.000 0.798 111 L CB 0.209 42.327 42.059 0.098 0.000 0.989 111 L HN -0.169 8.122 8.230 0.100 0.000 0.472 112 K N 0.030 120.564 120.400 0.224 0.000 1.987 112 K HA -0.551 4.067 4.320 0.498 0.000 0.232 112 K C 1.988 178.684 176.600 0.160 0.000 1.034 112 K CA 4.116 60.574 56.287 0.284 0.000 1.013 112 K CB -0.348 32.210 32.500 0.097 0.000 0.736 112 K HN 0.067 8.497 8.250 0.300 0.000 0.446 113 S N -3.057 112.647 115.700 0.007 0.000 2.354 113 S HA -0.279 4.242 4.470 0.086 0.000 0.219 113 S C 2.134 176.749 174.600 0.026 0.000 1.035 113 S CA 3.423 61.634 58.200 0.019 0.000 1.037 113 S CB -0.856 62.314 63.200 -0.050 0.000 0.956 113 S HN 0.063 8.343 8.310 -0.051 0.000 0.428 114 T N 4.954 119.486 114.554 -0.036 0.000 2.751 114 T HA -0.397 3.825 4.350 -0.213 0.000 0.268 114 T C 1.717 176.351 174.700 -0.110 0.000 1.045 114 T CA 4.438 66.452 62.100 -0.143 0.000 1.142 114 T CB -0.160 68.612 68.868 -0.160 0.000 0.851 114 T HN -0.803 7.601 8.240 -0.029 -0.181 0.474 115 L N -0.580 120.637 121.223 -0.010 0.000 2.109 115 L HA -0.272 4.057 4.340 -0.019 0.000 0.207 115 L C 1.570 178.472 176.870 0.052 0.000 1.086 115 L CA 3.069 57.917 54.840 0.013 0.000 0.760 115 L CB -0.507 41.571 42.059 0.032 0.000 0.910 115 L HN 0.458 8.573 8.230 0.031 0.134 0.437 116 R N -0.381 120.178 120.500 0.098 0.000 2.091 116 R HA -0.362 3.987 4.340 0.016 0.000 0.238 116 R C 2.585 178.937 176.300 0.085 0.000 1.136 116 R CA 3.554 59.705 56.100 0.084 0.000 0.959 116 R CB -0.258 30.141 30.300 0.165 0.000 0.856 116 R HN -0.162 8.100 8.270 0.153 0.100 0.437 117 V N 0.059 119.995 119.914 0.036 0.000 2.323 117 V HA -0.402 3.745 4.120 0.045 0.000 0.244 117 V C 1.256 177.366 176.094 0.026 0.000 1.041 117 V CA 4.095 66.405 62.300 0.016 0.000 1.025 117 V CB -0.225 31.568 31.823 -0.050 0.000 0.656 117 V HN -0.564 7.628 8.190 0.012 0.004 0.451 118 L N -0.620 120.591 121.223 -0.021 0.000 2.081 118 L HA -0.430 3.935 4.340 0.042 0.000 0.212 118 L C 1.850 178.752 176.870 0.054 0.000 1.080 118 L CA 3.131 57.982 54.840 0.019 0.000 0.754 118 L CB -1.461 40.600 42.059 0.004 0.000 0.893 118 L HN -0.256 7.928 8.230 -0.076 0.000 0.433 119 Y N -0.414 119.860 120.300 -0.043 0.000 2.097 119 Y HA -0.633 3.890 4.550 -0.045 0.000 0.282 119 Y C 2.223 178.124 175.900 0.002 0.000 1.152 119 Y CA 4.424 62.503 58.100 -0.035 0.000 1.136 119 Y CB -0.217 38.207 38.460 -0.060 0.000 0.975 119 Y HN 0.288 8.668 8.280 0.180 0.008 0.498 120 N N -0.959 117.827 118.700 0.142 0.000 2.096 120 N HA -0.392 4.403 4.740 0.092 0.000 0.195 120 N C 2.126 177.616 175.510 -0.033 0.000 1.017 120 N CA 3.252 56.341 53.050 0.065 0.000 0.870 120 N CB -0.319 38.221 38.487 0.088 0.000 1.024 120 N HN -0.614 7.836 8.380 0.226 0.065 0.434 121 L N -0.761 120.421 121.223 -0.068 0.000 1.993 121 L HA -0.319 4.002 4.340 -0.032 0.000 0.206 121 L C 1.668 178.321 176.870 -0.361 0.000 1.074 121 L CA 3.169 57.895 54.840 -0.191 0.000 0.746 121 L CB -0.320 41.551 42.059 -0.313 0.000 0.896 121 L HN -0.405 7.698 8.230 -0.031 0.108 0.435 122 F N -0.819 118.745 119.950 -0.643 0.000 2.214 122 F HA -0.532 3.522 4.527 -0.789 0.000 0.302 122 F C 1.788 177.340 175.800 -0.413 0.000 1.063 122 F CA 3.782 61.420 58.000 -0.604 0.000 1.319 122 F CB -0.124 38.599 39.000 -0.461 0.000 1.046 122 F HN 0.192 8.352 8.300 -0.234 0.000 0.505 123 T N 0.270 114.680 114.554 -0.240 0.000 2.732 123 T HA -0.367 3.861 4.350 -0.204 0.000 0.261 123 T C 1.658 176.281 174.700 -0.128 0.000 1.040 123 T CA 4.445 66.419 62.100 -0.209 0.000 1.145 123 T CB -0.426 68.317 68.868 -0.208 0.000 0.866 123 T HN -0.066 7.872 8.240 -0.257 0.147 0.427 124 K N -0.106 120.256 120.400 -0.063 0.000 2.288 124 K HA -0.156 4.110 4.320 -0.089 0.000 0.201 124 K C 2.046 178.567 176.600 -0.131 0.000 1.048 124 K CA 2.436 58.693 56.287 -0.049 0.000 0.956 124 K CB 0.156 32.682 32.500 0.045 0.000 0.746 124 K HN -0.194 7.952 8.250 -0.047 0.075 0.461 125 Y N -3.994 116.138 120.300 -0.281 0.000 2.481 125 Y HA 0.078 4.638 4.550 -0.101 -0.071 0.258 125 Y C 0.319 176.062 175.900 -0.261 0.000 1.103 125 Y CA 1.361 59.333 58.100 -0.214 0.000 1.287 125 Y CB 0.734 39.087 38.460 -0.178 0.000 1.108 125 Y HN -0.193 8.068 8.280 0.019 0.030 0.529 126 R N -0.209 120.145 120.500 -0.243 0.000 2.133 126 R HA -0.346 3.753 4.340 -0.403 0.000 0.247 126 R C 1.103 177.320 176.300 -0.139 0.000 1.151 126 R CA 2.795 58.727 56.100 -0.280 0.000 0.971 126 R CB -0.669 29.489 30.300 -0.237 0.000 0.866 126 R HN -0.401 7.708 8.270 -0.269 0.000 0.447 127 N N -3.185 115.446 118.700 -0.116 0.000 2.414 127 N HA 0.022 4.721 4.740 -0.067 0.000 0.177 127 N C -0.995 174.461 175.510 -0.089 0.000 1.062 127 N CA 0.802 53.800 53.050 -0.085 0.000 0.890 127 N CB 2.057 40.496 38.487 -0.079 0.000 1.070 127 N HN 0.015 8.299 8.380 -0.131 0.017 0.454 128 V N 0.710 120.548 119.914 -0.127 0.000 2.407 128 V HA -0.003 4.050 4.120 -0.111 0.000 0.278 128 V C -0.446 175.602 176.094 -0.078 0.000 1.037 128 V CA -1.207 61.003 62.300 -0.149 0.000 0.900 128 V CB 1.043 32.690 31.823 -0.293 0.000 0.983 128 V HN -0.594 7.417 8.190 -0.150 0.089 0.459 129 E N 0.000 120.180 120.200 -0.034 0.000 2.725 129 E HA 0.000 4.378 4.350 0.046 0.000 0.291 129 E CA 0.000 56.420 56.400 0.033 0.000 0.976 129 E CB 0.000 29.708 29.700 0.013 0.000 0.812 129 E HN 0.000 8.331 8.360 -0.049 0.000 0.440