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 2bkd_1_N DATA FIRST_RESID 1 DATA SEQUENCE MEELVVEVRG SNGAFYKAFV KDVXEDSITV AFENNWQPDR QIPFXDVRFP DATA SEQUENCE PPVGYNKDIN ESDEVEVYSR ANEKEPCCWW LAKVRMIKGE FYVIEYAACD DATA SEQUENCE ATYNEIVTIE RLRSVNPNKP ATKDTFXKIK LDVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.501 4.480 0.035 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 E N 1.647 121.867 120.200 0.033 0.000 2.089 2 E HA 0.078 4.452 4.350 0.040 0.000 0.284 2 E C -0.797 175.826 176.600 0.038 0.000 1.023 2 E CA 0.392 56.811 56.400 0.031 0.000 0.819 2 E CB 0.341 30.047 29.700 0.009 0.000 1.076 2 E HN 0.051 8.426 8.360 0.025 0.000 0.396 3 E N 2.753 122.990 120.200 0.062 0.000 3.339 3 E HA 0.243 4.619 4.350 0.044 0.000 0.226 3 E C -0.977 175.674 176.600 0.084 0.000 1.165 3 E CA -0.354 56.086 56.400 0.067 0.000 0.883 3 E CB 1.139 30.888 29.700 0.083 0.000 3.249 3 E HN 0.329 8.738 8.360 0.081 0.000 0.568 4 L N 1.566 122.878 121.223 0.149 0.000 2.346 4 L HA 0.365 4.785 4.340 0.133 0.000 0.276 4 L C -1.596 175.467 176.870 0.320 0.000 1.006 4 L CA -0.630 54.335 54.840 0.209 0.000 0.817 4 L CB 1.920 44.151 42.059 0.287 0.000 1.272 4 L HN 0.241 8.572 8.230 0.169 0.000 0.421 5 V N 3.964 124.075 119.914 0.330 0.000 2.385 5 V HA 0.045 4.556 4.120 0.652 0.000 0.269 5 V C -1.685 174.689 176.094 0.467 0.000 1.043 5 V CA -0.378 62.184 62.300 0.436 0.000 0.906 5 V CB 0.746 32.727 31.823 0.264 0.000 0.995 5 V HN 0.257 8.592 8.190 0.242 0.000 0.467 6 V N 8.101 128.209 119.914 0.324 0.000 3.166 6 V HA 0.302 4.472 4.120 0.083 0.000 0.317 6 V C -2.428 173.670 176.094 0.007 0.000 1.136 6 V CA -2.991 59.318 62.300 0.014 0.000 1.035 6 V CB 4.961 36.530 31.823 -0.423 0.000 1.110 6 V HN 0.612 8.987 8.190 0.308 0.000 0.450 7 E N 0.929 121.062 120.200 -0.112 0.000 2.221 7 E HA 0.713 5.225 4.350 0.052 -0.131 0.268 7 E C -1.421 175.072 176.600 -0.177 0.000 0.933 7 E CA -2.219 54.141 56.400 -0.066 0.000 0.809 7 E CB 2.847 32.441 29.700 -0.178 0.000 1.190 7 E HN 0.248 8.469 8.360 -0.233 0.000 0.406 8 V N -5.190 114.595 119.914 -0.215 0.000 2.962 8 V HA 0.678 4.751 4.120 -0.236 -0.094 0.313 8 V C -1.881 173.960 176.094 -0.421 0.000 1.099 8 V CA -2.609 59.504 62.300 -0.312 0.000 0.971 8 V CB 4.313 35.948 31.823 -0.314 0.000 1.028 8 V HN 0.351 8.429 8.190 -0.188 0.000 0.430 9 R N 2.439 122.773 120.500 -0.278 0.000 2.686 9 R HA 0.666 4.925 4.340 -0.313 -0.107 0.283 9 R C -1.384 174.862 176.300 -0.089 0.000 0.978 9 R CA -2.031 53.949 56.100 -0.199 0.000 0.897 9 R CB 2.418 32.675 30.300 -0.072 0.000 1.192 9 R HN 0.215 8.364 8.270 -0.202 0.000 0.457 10 G N 1.857 110.679 108.800 0.036 0.000 2.308 10 G HA2 -0.062 3.947 3.960 0.082 0.000 0.288 10 G HA3 -0.062 3.916 3.960 0.030 0.000 0.288 10 G C -0.613 174.383 174.900 0.160 0.000 1.722 10 G CA 0.226 45.375 45.100 0.082 0.000 0.924 10 G HN -0.366 7.981 8.290 0.094 0.000 0.732 11 S N 2.521 118.260 115.700 0.066 0.000 1.703 11 S HA -0.366 4.113 4.470 0.017 0.000 0.232 11 S C 0.320 174.907 174.600 -0.021 0.000 0.865 11 S CA 2.112 60.333 58.200 0.036 0.000 1.462 11 S CB -0.419 62.819 63.200 0.064 0.000 1.879 11 S HN 0.354 8.684 8.310 0.033 0.000 0.532 12 N N 2.028 120.701 118.700 -0.045 0.000 2.025 12 N HA -0.114 4.514 4.740 -0.185 0.000 0.194 12 N C 0.216 175.554 175.510 -0.286 0.000 1.044 12 N CA 1.609 54.543 53.050 -0.195 0.000 0.851 12 N CB 0.336 38.673 38.487 -0.250 0.000 1.036 12 N HN 0.076 8.401 8.380 0.081 0.104 0.422 13 G N -6.121 102.485 108.800 -0.323 0.000 2.421 13 G HA2 -0.154 3.554 3.960 -0.420 0.000 0.188 13 G HA3 -0.154 3.685 3.960 -0.202 0.000 0.188 13 G C -2.226 172.362 174.900 -0.519 0.000 1.001 13 G CA -0.416 44.460 45.100 -0.374 0.000 0.693 13 G HN -0.075 8.085 8.290 -0.217 0.000 0.479 14 A N -0.969 121.407 122.820 -0.740 0.000 2.733 14 A HA 0.337 4.481 4.320 -0.294 0.000 0.299 14 A C -2.586 174.810 177.584 -0.313 0.000 1.252 14 A CA -1.689 49.981 52.037 -0.613 0.000 0.677 14 A CB 1.776 20.026 19.000 -1.250 0.000 1.361 14 A HN -0.831 6.809 8.150 -0.741 0.066 0.528 15 F N -3.409 116.374 119.950 -0.278 0.000 2.371 15 F HA 0.866 5.349 4.527 -0.333 -0.155 0.329 15 F C -1.655 174.106 175.800 -0.065 0.000 1.107 15 F CA -2.097 55.779 58.000 -0.207 0.000 1.137 15 F CB 1.970 40.897 39.000 -0.121 0.000 1.214 15 F HN -0.048 8.222 8.300 -0.050 0.000 0.536 16 Y N -4.398 115.914 120.300 0.020 0.000 2.425 16 Y HA 0.441 4.873 4.550 -0.196 0.000 0.344 16 Y C -0.731 175.275 175.900 0.175 0.000 0.969 16 Y CA -3.252 54.813 58.100 -0.058 0.000 1.052 16 Y CB 1.809 40.153 38.460 -0.194 0.000 1.215 16 Y HN 0.429 8.466 8.280 -0.404 0.000 0.451 17 K N 3.317 123.882 120.400 0.275 0.000 2.368 17 K HA 0.022 4.632 4.320 0.288 -0.118 0.282 17 K C -1.084 175.528 176.600 0.020 0.000 1.035 17 K CA 0.765 57.222 56.287 0.282 0.000 0.973 17 K CB 0.416 33.141 32.500 0.374 0.000 0.957 17 K HN -0.221 8.154 8.250 0.209 0.000 0.474 18 A N 2.798 125.410 122.820 -0.346 0.000 2.488 18 A HA 0.370 4.179 4.320 -0.852 0.000 0.298 18 A C -2.601 174.440 177.584 -0.905 0.000 1.044 18 A CA -0.895 50.750 52.037 -0.655 0.000 0.693 18 A CB 3.632 22.635 19.000 0.005 0.000 1.272 18 A HN 0.621 8.712 8.150 -0.098 0.000 0.402 19 F N 0.037 120.044 119.950 0.094 0.000 2.444 19 F HA 0.498 5.188 4.527 0.089 -0.110 0.342 19 F C -0.101 175.708 175.800 0.016 0.000 1.121 19 F CA -3.021 55.017 58.000 0.062 0.000 0.997 19 F CB 1.977 41.018 39.000 0.068 0.000 1.130 19 F HN 0.398 7.976 8.300 -1.028 0.105 0.454 20 V N 4.779 124.793 119.914 0.167 0.000 2.485 20 V HA -0.270 3.877 4.120 0.044 0.000 0.287 20 V C -0.126 176.026 176.094 0.096 0.000 1.022 20 V CA 2.296 64.665 62.300 0.116 0.000 1.067 20 V CB -0.720 31.228 31.823 0.208 0.000 0.967 20 V HN 0.337 8.684 8.190 0.263 0.000 0.479 21 K N 7.267 127.691 120.400 0.039 0.000 2.286 21 K HA 0.219 4.565 4.320 0.043 0.000 0.203 21 K C -0.423 176.200 176.600 0.038 0.000 1.078 21 K CA 0.063 56.366 56.287 0.027 0.000 0.957 21 K CB 1.770 34.257 32.500 -0.020 0.000 1.018 21 K HN 0.553 8.806 8.250 0.003 0.000 0.484 22 D N -3.240 117.183 120.400 0.038 0.000 2.819 22 D HA 0.180 4.859 4.640 0.065 0.000 0.232 22 D C -1.743 174.622 176.300 0.109 0.000 1.160 22 D CA -0.970 53.064 54.000 0.057 0.000 0.858 22 D CB 2.641 43.454 40.800 0.021 0.000 1.610 22 D HN -0.371 8.010 8.370 0.019 0.000 0.481 26 D N -0.257 120.288 120.400 0.242 0.000 2.929 26 D HA -0.005 4.784 4.640 0.249 0.000 0.291 26 D C -0.230 176.015 176.300 -0.092 0.000 1.086 26 D CA 0.405 54.501 54.000 0.159 0.000 0.971 26 D CB 0.239 41.067 40.800 0.047 0.000 1.275 26 D HN -0.050 8.406 8.370 0.144 0.000 0.469 27 S N -0.925 114.669 115.700 -0.176 0.000 2.593 27 S HA 0.264 4.423 4.470 -0.519 0.000 0.297 27 S C -1.484 172.845 174.600 -0.452 0.000 1.112 27 S CA -0.888 57.087 58.200 -0.374 0.000 1.043 27 S CB 2.278 65.370 63.200 -0.181 0.000 1.054 27 S HN -0.743 7.545 8.310 -0.035 0.000 0.516 28 I N 1.784 122.046 120.570 -0.514 0.000 2.433 28 I HA 0.563 4.855 4.170 -0.076 -0.168 0.292 28 I C -2.252 173.768 176.117 -0.162 0.000 1.001 28 I CA -2.397 58.753 61.300 -0.249 0.000 1.119 28 I CB 3.372 41.244 38.000 -0.214 0.000 1.289 28 I HN 0.860 8.758 8.210 -0.520 0.000 0.438 29 T N 10.324 124.826 114.554 -0.088 0.000 2.771 29 T HA 0.468 4.743 4.350 -0.124 0.000 0.281 29 T C -1.142 173.489 174.700 -0.116 0.000 0.982 29 T CA -0.213 61.827 62.100 -0.101 0.000 0.978 29 T CB 0.644 69.467 68.868 -0.075 0.000 0.930 29 T HN 0.486 8.597 8.240 -0.035 0.108 0.447 30 V N 1.798 121.596 119.914 -0.192 0.000 3.049 30 V HA 0.980 5.155 4.120 -0.197 -0.173 0.309 30 V C -2.651 173.149 176.094 -0.490 0.000 1.148 30 V CA -3.009 59.129 62.300 -0.270 0.000 0.990 30 V CB 4.059 35.734 31.823 -0.246 0.000 1.039 30 V HN 0.620 8.682 8.190 -0.213 0.000 0.430 31 A N 0.870 123.352 122.820 -0.564 0.000 2.549 31 A HA 0.558 4.153 4.320 -1.208 0.000 0.297 31 A C -2.171 175.033 177.584 -0.634 0.000 1.061 31 A CA -0.759 50.838 52.037 -0.734 0.000 0.690 31 A CB 3.399 22.199 19.000 -0.332 0.000 1.287 31 A HN 0.329 8.246 8.150 -0.389 0.000 0.402 32 F N -0.770 119.134 119.950 -0.076 0.000 2.470 32 F HA 0.173 4.671 4.527 -0.049 0.000 0.329 32 F C 0.502 176.428 175.800 0.210 0.000 1.072 32 F CA -2.348 55.679 58.000 0.045 0.000 0.989 32 F CB 2.101 41.150 39.000 0.082 0.000 1.193 32 F HN 0.228 8.044 8.300 -0.807 0.000 0.481 33 E N 3.914 124.468 120.200 0.590 0.000 2.975 33 E HA -0.196 4.339 4.350 0.309 0.000 0.301 33 E C -0.577 176.196 176.600 0.288 0.000 1.554 33 E CA -0.269 56.367 56.400 0.393 0.000 1.716 33 E CB -1.588 28.332 29.700 0.367 0.000 1.365 33 E HN 0.418 9.330 8.360 0.805 -0.069 0.469 34 N N -1.682 117.164 118.700 0.243 0.000 2.677 34 N HA -0.315 4.532 4.740 0.178 0.000 0.249 34 N C -0.440 175.211 175.510 0.234 0.000 1.073 34 N CA 1.051 54.217 53.050 0.194 0.000 0.737 34 N CB -1.344 37.215 38.487 0.120 0.000 0.999 34 N HN 0.243 8.676 8.380 0.226 0.083 0.543 35 N N -1.970 116.941 118.700 0.351 0.000 2.409 35 N HA -0.078 4.800 4.740 0.230 0.000 0.179 35 N C -0.386 175.360 175.510 0.394 0.000 1.032 35 N CA 1.676 54.927 53.050 0.335 0.000 0.898 35 N CB 0.143 38.830 38.487 0.334 0.000 0.971 35 N HN 0.229 8.802 8.380 0.426 0.063 0.441 36 W N -3.091 118.249 121.300 0.066 0.000 4.754 36 W HA 0.240 4.910 4.660 0.017 0.000 0.168 36 W C -1.296 175.265 176.519 0.070 0.000 3.340 36 W CA 0.459 57.821 57.345 0.028 0.000 1.592 36 W CB 0.624 30.050 29.460 -0.058 0.000 1.796 36 W HN -0.387 8.049 8.180 0.504 0.046 0.674 37 Q N -1.894 117.810 119.800 -0.159 0.000 2.418 37 Q HA 0.328 4.629 4.340 -0.064 0.000 0.240 37 Q C -3.084 172.755 176.000 -0.268 0.000 0.859 37 Q CA -2.276 53.411 55.803 -0.193 0.000 0.916 37 Q CB 0.892 29.538 28.738 -0.153 0.000 1.448 37 Q HN -0.476 7.364 8.270 -0.717 0.000 0.439 38 P HA 0.012 4.190 4.420 -0.404 0.000 0.284 38 P C -0.530 176.585 177.300 -0.308 0.000 1.292 38 P CA -0.468 62.468 63.100 -0.272 0.000 0.800 38 P CB 0.614 32.207 31.700 -0.179 0.000 1.188 39 D N -2.152 117.994 120.400 -0.423 0.000 3.992 39 D HA -0.260 4.314 4.640 -0.317 -0.124 0.250 39 D C -1.532 174.629 176.300 -0.231 0.000 1.040 39 D CA 1.186 55.013 54.000 -0.288 0.000 1.125 39 D CB -0.577 40.118 40.800 -0.175 0.000 0.900 39 D HN -0.036 7.956 8.370 -0.631 0.000 0.410 40 R N 0.125 120.475 120.500 -0.250 0.000 2.764 40 R HA 0.411 4.682 4.340 -0.114 0.000 0.270 40 R C -2.117 174.104 176.300 -0.131 0.000 1.014 40 R CA -1.602 54.413 56.100 -0.142 0.000 0.904 40 R CB 2.912 33.171 30.300 -0.068 0.000 1.236 40 R HN -0.063 7.994 8.270 -0.354 0.000 0.466 41 Q N 1.616 121.362 119.800 -0.091 0.000 2.307 41 Q HA 0.732 5.159 4.340 -0.123 -0.161 0.262 41 Q C -0.753 175.193 176.000 -0.089 0.000 0.961 41 Q CA -0.567 55.175 55.803 -0.101 0.000 0.882 41 Q CB 1.912 30.591 28.738 -0.098 0.000 1.264 41 Q HN 0.283 8.510 8.270 -0.071 0.000 0.446 42 I N 4.408 124.903 120.570 -0.125 0.000 2.569 42 I HA 0.611 4.728 4.170 -0.087 0.000 0.296 42 I C -2.447 173.530 176.117 -0.233 0.000 1.028 42 I CA -3.223 58.001 61.300 -0.128 0.000 1.082 42 I CB 3.368 41.312 38.000 -0.093 0.000 1.264 42 I HN 0.522 8.637 8.210 -0.159 0.000 0.429 43 P HA 0.412 4.566 4.420 -0.604 -0.096 0.281 43 P C 0.038 177.108 177.300 -0.384 0.000 1.281 43 P CA -1.291 61.579 63.100 -0.383 0.000 0.811 43 P CB 0.849 32.435 31.700 -0.190 0.000 1.154 47 V N 0.020 119.879 119.914 -0.092 0.000 2.716 47 V HA 0.143 4.153 4.120 -0.184 0.000 0.304 47 V C -0.814 175.189 176.094 -0.151 0.000 1.053 47 V CA -0.987 61.226 62.300 -0.145 0.000 0.984 47 V CB 1.251 32.986 31.823 -0.146 0.000 1.021 47 V HN -0.846 7.191 8.190 -0.047 0.124 0.467 48 R N 2.944 123.313 120.500 -0.219 0.000 2.673 48 R HA 0.299 4.655 4.340 -0.140 -0.100 0.281 48 R C -1.438 174.704 176.300 -0.265 0.000 0.991 48 R CA -2.056 53.929 56.100 -0.192 0.000 0.896 48 R CB 3.623 33.826 30.300 -0.162 0.000 1.201 48 R HN 0.324 8.436 8.270 -0.264 0.000 0.457 49 F N 3.416 123.329 119.950 -0.062 0.000 2.411 49 F HA 0.331 4.840 4.527 -0.030 0.000 0.355 49 F C -1.703 174.057 175.800 -0.066 0.000 1.117 49 F CA -1.962 56.008 58.000 -0.049 0.000 1.139 49 F CB 0.787 39.763 39.000 -0.041 0.000 1.120 49 F HN -0.136 8.180 8.300 0.026 0.000 0.493 50 P HA 0.027 4.455 4.420 0.013 0.000 0.215 50 P C -2.319 175.036 177.300 0.092 0.000 1.157 50 P CA 0.819 63.978 63.100 0.098 0.000 0.863 50 P CB -0.894 30.867 31.700 0.101 0.000 0.787 51 P HA 0.153 4.543 4.420 -0.050 0.000 0.282 51 P C -1.786 175.451 177.300 -0.106 0.000 1.262 51 P CA -1.953 61.118 63.100 -0.048 0.000 0.773 51 P CB -0.479 31.171 31.700 -0.083 0.000 0.879 52 P HA -0.046 4.315 4.420 -0.098 0.000 0.253 52 P C -0.629 176.548 177.300 -0.204 0.000 1.281 52 P CA -0.345 62.651 63.100 -0.173 0.000 0.792 52 P CB 0.167 31.766 31.700 -0.169 0.000 1.193 53 V N -7.543 112.238 119.914 -0.221 0.000 6.078 53 V HA -0.263 3.748 4.120 -0.183 0.000 0.301 53 V C -0.737 175.245 176.094 -0.187 0.000 0.571 53 V CA 0.251 62.442 62.300 -0.182 0.000 0.625 53 V CB -1.624 30.120 31.823 -0.132 0.000 0.271 53 V HN -0.382 7.561 8.190 -0.225 0.111 0.788 54 G N 0.325 108.955 108.800 -0.284 0.000 3.225 54 G HA2 -0.293 3.596 3.960 -0.118 0.000 0.686 54 G HA3 -0.293 3.546 3.960 -0.201 0.000 0.686 54 G C -1.794 172.957 174.900 -0.248 0.000 1.105 54 G CA -0.608 44.359 45.100 -0.220 0.000 0.831 54 G HN -0.176 7.878 8.290 -0.394 0.000 0.578 55 Y N 0.226 120.538 120.300 0.019 0.000 2.346 55 Y HA 0.072 4.638 4.550 0.026 0.000 0.330 55 Y C -0.000 175.912 175.900 0.020 0.000 1.178 55 Y CA 0.158 58.273 58.100 0.025 0.000 1.331 55 Y CB 0.861 39.342 38.460 0.034 0.000 1.253 55 Y HN -0.009 8.273 8.280 0.003 0.000 0.529 56 N N 1.304 120.128 118.700 0.207 0.000 3.013 56 N HA -0.011 4.788 4.740 0.098 0.000 0.250 56 N C -0.782 174.791 175.510 0.106 0.000 0.997 56 N CA -0.108 53.011 53.050 0.116 0.000 1.052 56 N CB 1.331 39.860 38.487 0.070 0.000 1.663 56 N HN 0.287 8.826 8.380 0.265 0.000 0.641 57 K N 1.900 122.366 120.400 0.110 0.000 2.259 57 K HA 0.170 4.529 4.320 0.064 0.000 0.249 57 K C -1.206 175.444 176.600 0.084 0.000 0.942 57 K CA -0.267 56.069 56.287 0.080 0.000 0.816 57 K CB 1.211 33.750 32.500 0.065 0.000 1.155 57 K HN -0.160 8.170 8.250 0.134 0.000 0.428 58 D N 0.150 120.585 120.400 0.058 0.000 2.539 58 D HA 0.128 4.792 4.640 0.040 0.000 0.280 58 D C -0.049 176.285 176.300 0.058 0.000 1.208 58 D CA -1.121 52.908 54.000 0.048 0.000 1.088 58 D CB 1.136 41.957 40.800 0.034 0.000 1.149 58 D HN 0.018 8.419 8.370 0.051 0.000 0.596 59 I N -0.159 120.449 120.570 0.063 0.000 2.779 59 I HA -0.127 4.089 4.170 0.076 0.000 0.285 59 I C -0.403 175.754 176.117 0.067 0.000 1.134 59 I CA 0.971 62.318 61.300 0.078 0.000 1.398 59 I CB 0.970 39.036 38.000 0.111 0.000 1.404 59 I HN 0.233 8.477 8.210 0.057 0.000 0.587 60 N N 6.423 125.157 118.700 0.057 0.000 2.234 60 N HA 0.053 4.814 4.740 0.035 0.000 0.227 60 N C -1.833 173.691 175.510 0.023 0.000 1.151 60 N CA -0.246 52.827 53.050 0.038 0.000 0.865 60 N CB 0.404 38.912 38.487 0.035 0.000 1.066 60 N HN 0.397 8.978 8.380 0.062 -0.164 0.515 61 E N -1.557 118.654 120.200 0.018 0.000 7.319 61 E HA -0.239 4.082 4.350 -0.048 0.000 0.251 61 E C -0.977 175.607 176.600 -0.028 0.000 0.944 61 E CA 0.423 56.810 56.400 -0.022 0.000 1.530 61 E CB -0.255 29.426 29.700 -0.031 0.000 0.918 61 E HN -0.499 7.820 8.360 0.042 0.066 0.271 62 S N -0.336 115.332 115.700 -0.052 0.000 3.968 62 S HA -0.335 4.237 4.470 -0.059 -0.138 0.373 62 S C -1.413 173.188 174.600 0.002 0.000 0.974 62 S CA 0.751 58.928 58.200 -0.039 0.000 1.124 62 S CB -0.014 63.161 63.200 -0.041 0.000 0.862 62 S HN 0.249 8.505 8.310 -0.089 0.000 0.492 63 D N -0.194 120.223 120.400 0.028 0.000 2.658 63 D HA 0.337 5.003 4.640 0.043 0.000 0.243 63 D C -1.288 175.056 176.300 0.074 0.000 1.159 63 D CA -0.785 53.247 54.000 0.053 0.000 1.084 63 D CB 1.725 42.564 40.800 0.066 0.000 1.227 63 D HN -0.235 8.154 8.370 0.032 0.000 0.636 64 E N -2.153 118.102 120.200 0.090 0.000 2.212 64 E HA 0.527 5.067 4.350 0.114 -0.121 0.270 64 E C -1.215 175.464 176.600 0.133 0.000 0.956 64 E CA -1.003 55.464 56.400 0.111 0.000 0.825 64 E CB 2.608 32.371 29.700 0.106 0.000 1.167 64 E HN 0.061 8.472 8.360 0.086 0.000 0.400 65 V N -5.584 114.423 119.914 0.155 0.000 3.181 65 V HA 0.523 4.732 4.120 0.147 0.000 0.308 65 V C -2.039 174.175 176.094 0.201 0.000 1.214 65 V CA -3.260 59.135 62.300 0.159 0.000 1.053 65 V CB 3.590 35.498 31.823 0.141 0.000 1.069 65 V HN 0.771 8.955 8.190 0.163 0.104 0.441 66 E N 0.200 120.524 120.200 0.206 0.000 2.166 66 E HA 0.616 5.336 4.350 0.349 -0.160 0.275 66 E C -0.695 175.970 176.600 0.108 0.000 0.941 66 E CA -1.382 55.184 56.400 0.278 0.000 0.784 66 E CB 2.075 32.053 29.700 0.465 0.000 1.115 66 E HN -0.071 8.266 8.360 0.155 0.117 0.399 67 V N 0.369 120.339 119.914 0.092 0.000 2.427 67 V HA 0.317 4.384 4.120 -0.089 0.000 0.286 67 V C -0.972 174.975 176.094 -0.245 0.000 1.034 67 V CA -2.169 60.099 62.300 -0.054 0.000 0.893 67 V CB 1.045 32.880 31.823 0.020 0.000 0.982 67 V HN 0.762 9.070 8.190 0.196 0.000 0.452 68 Y N 7.349 127.304 120.300 -0.575 0.000 2.537 68 Y HA -0.005 3.785 4.550 -1.266 0.000 0.339 68 Y C -1.561 174.105 175.900 -0.391 0.000 1.066 68 Y CA 0.267 57.884 58.100 -0.805 0.000 1.357 68 Y CB -0.184 37.721 38.460 -0.924 0.000 1.175 68 Y HN -0.478 7.656 8.280 -0.242 0.000 0.525 69 S N 5.543 120.973 115.700 -0.451 0.000 2.542 69 S HA 0.299 4.342 4.470 -0.712 0.000 0.293 69 S C -1.594 172.872 174.600 -0.222 0.000 1.089 69 S CA -2.195 55.694 58.200 -0.519 0.000 0.961 69 S CB 3.097 65.866 63.200 -0.718 0.000 1.062 69 S HN -0.053 8.201 8.310 -0.094 0.000 0.483 70 R N 1.203 121.541 120.500 -0.271 0.000 2.474 70 R HA 0.340 4.787 4.340 0.042 -0.082 0.295 70 R C -0.234 175.981 176.300 -0.143 0.000 0.980 70 R CA -1.078 54.963 56.100 -0.099 0.000 0.934 70 R CB 1.119 31.372 30.300 -0.079 0.000 1.101 70 R HN -0.034 7.997 8.270 -0.397 0.000 0.469 71 A N 4.597 127.360 122.820 -0.096 0.000 1.873 71 A HA -0.138 4.014 4.320 -0.279 0.000 0.215 71 A C 0.050 177.537 177.584 -0.162 0.000 1.186 71 A CA 2.038 53.958 52.037 -0.196 0.000 0.616 71 A CB 0.347 19.221 19.000 -0.209 0.000 0.823 71 A HN 0.283 8.424 8.150 -0.014 0.000 0.442 72 N N -1.339 117.315 118.700 -0.076 0.000 2.617 72 N HA 0.228 4.922 4.740 -0.078 0.000 0.263 72 N C -0.667 174.819 175.510 -0.040 0.000 1.074 72 N CA -0.531 52.488 53.050 -0.053 0.000 0.841 72 N CB 0.773 39.258 38.487 -0.005 0.000 1.221 72 N HN -0.563 7.794 8.380 -0.038 0.000 0.529 73 E N 1.411 121.569 120.200 -0.070 0.000 4.724 73 E HA -0.522 3.776 4.350 -0.086 0.000 0.169 73 E C -0.664 175.910 176.600 -0.043 0.000 1.223 73 E CA 3.465 59.828 56.400 -0.060 0.000 2.386 73 E CB -1.098 28.579 29.700 -0.037 0.000 1.790 73 E HN 0.819 9.117 8.360 -0.104 0.000 0.449 74 K N -5.713 114.685 120.400 -0.004 0.000 2.608 74 K HA 0.261 4.603 4.320 0.036 0.000 0.209 74 K C -0.726 175.919 176.600 0.075 0.000 1.369 74 K CA -0.353 55.954 56.287 0.034 0.000 1.029 74 K CB 1.818 34.338 32.500 0.033 0.000 1.139 74 K HN 0.145 8.300 8.250 0.001 0.095 0.623 75 E N 2.500 122.739 120.200 0.064 0.000 2.052 75 E HA 0.312 4.723 4.350 0.102 0.000 0.283 75 E C -1.584 175.098 176.600 0.136 0.000 1.071 75 E CA -2.744 53.713 56.400 0.094 0.000 0.851 75 E CB 0.149 29.896 29.700 0.078 0.000 1.066 75 E HN -0.395 7.868 8.360 0.033 0.117 0.396 76 P HA 0.091 4.728 4.420 0.363 0.000 0.253 76 P C -0.836 176.707 177.300 0.405 0.000 1.260 76 P CA 0.331 63.644 63.100 0.355 0.000 0.800 76 P CB 0.126 32.055 31.700 0.381 0.000 1.162 77 C N 0.033 119.487 119.300 0.256 0.000 2.560 77 C HA 0.101 4.684 4.460 0.205 0.000 0.506 77 C C -0.488 174.608 174.990 0.177 0.000 1.116 77 C CA 0.401 59.551 59.018 0.220 0.000 1.425 77 C CB -1.103 26.765 27.740 0.212 0.000 1.543 77 C HN -0.086 8.188 8.230 0.196 0.074 0.586 78 C N 0.933 120.380 119.300 0.246 0.000 3.234 78 C HA 0.229 4.747 4.460 0.097 0.000 0.144 78 C C -2.003 173.137 174.990 0.250 0.000 2.613 78 C CA -0.220 58.898 59.018 0.167 0.000 0.971 78 C CB 2.836 30.626 27.740 0.084 0.000 1.363 78 C HN -0.006 8.447 8.230 0.459 0.052 0.694 79 W N -3.733 117.541 121.300 -0.042 0.000 3.078 79 W HA -0.298 4.590 4.660 -0.035 -0.250 0.464 79 W C -1.920 174.403 176.519 -0.326 0.000 1.856 79 W CA 0.420 57.704 57.345 -0.101 0.000 0.459 79 W CB -2.746 26.745 29.460 0.053 0.000 2.859 79 W HN -0.148 8.216 8.180 0.306 0.000 0.416 80 W N -0.501 120.676 121.300 -0.206 0.000 2.820 80 W HA 0.310 4.717 4.660 -0.422 0.000 0.350 80 W C -1.352 175.227 176.519 0.100 0.000 1.116 80 W CA -2.783 54.443 57.345 -0.199 0.000 1.146 80 W CB 2.406 31.768 29.460 -0.164 0.000 1.433 80 W HN 0.491 8.797 8.180 0.210 0.000 0.561 81 L N 0.464 121.948 121.223 0.435 0.000 2.380 81 L HA 0.313 5.024 4.340 0.408 -0.126 0.273 81 L C -1.073 175.989 176.870 0.320 0.000 1.138 81 L CA 0.067 55.135 54.840 0.379 0.000 0.832 81 L CB 0.271 42.516 42.059 0.310 0.000 1.124 81 L HN 0.157 8.600 8.230 0.355 0.000 0.454 82 A N 3.429 126.414 122.820 0.276 0.000 2.556 82 A HA 0.425 4.915 4.320 0.284 0.000 0.294 82 A C -2.378 175.316 177.584 0.182 0.000 1.091 82 A CA -1.061 51.133 52.037 0.261 0.000 0.704 82 A CB 4.217 23.401 19.000 0.307 0.000 1.300 82 A HN 0.887 9.192 8.150 0.259 0.000 0.406 83 K N -0.039 120.443 120.400 0.137 0.000 2.244 83 K HA 0.504 4.991 4.320 0.100 -0.107 0.260 83 K C -1.312 175.323 176.600 0.060 0.000 0.951 83 K CA -1.525 54.817 56.287 0.091 0.000 0.826 83 K CB 2.311 34.853 32.500 0.070 0.000 1.108 83 K HN 0.353 8.684 8.250 0.135 0.000 0.433 84 V N 3.997 123.949 119.914 0.064 0.000 2.427 84 V HA 0.356 4.626 4.120 0.033 -0.130 0.286 84 V C 0.459 176.545 176.094 -0.013 0.000 1.034 84 V CA -0.322 62.002 62.300 0.041 0.000 0.893 84 V CB 0.820 32.702 31.823 0.098 0.000 0.982 84 V HN 0.646 8.880 8.190 0.073 0.000 0.452 85 R N 6.425 126.900 120.500 -0.040 0.000 2.103 85 R HA 0.197 4.515 4.340 -0.036 0.000 0.212 85 R C -0.107 176.145 176.300 -0.081 0.000 1.107 85 R CA 1.235 57.306 56.100 -0.049 0.000 1.025 85 R CB 2.028 32.305 30.300 -0.039 0.000 0.929 85 R HN 0.718 8.964 8.270 -0.040 0.000 0.456 86 M N -2.961 116.572 119.600 -0.112 0.000 2.618 86 M HA 0.382 4.773 4.480 -0.148 0.000 0.281 86 M C -2.285 173.869 176.300 -0.244 0.000 1.267 86 M CA -0.396 54.820 55.300 -0.141 0.000 0.845 86 M CB 4.011 36.564 32.600 -0.079 0.000 1.732 86 M HN -0.773 7.458 8.290 -0.098 0.000 0.461 87 I N 0.063 120.476 120.570 -0.262 0.000 2.406 87 I HA 0.509 4.610 4.170 -0.365 -0.150 0.290 87 I C -0.600 175.466 176.117 -0.084 0.000 0.999 87 I CA -0.859 60.262 61.300 -0.298 0.000 1.124 87 I CB 2.005 39.770 38.000 -0.393 0.000 1.289 87 I HN 0.155 8.251 8.210 -0.190 0.000 0.441 88 K N 7.945 128.363 120.400 0.029 0.000 2.540 88 K HA 0.278 4.618 4.320 0.034 0.000 0.218 88 K C 0.192 176.834 176.600 0.069 0.000 1.017 88 K CA -1.981 54.354 56.287 0.079 0.000 1.029 88 K CB 0.162 32.755 32.500 0.155 0.000 1.348 88 K HN 0.867 9.059 8.250 0.091 0.113 0.508 89 G N 8.554 117.357 108.800 0.005 0.000 3.581 89 G HA2 -0.478 3.428 3.960 -0.089 0.000 0.336 89 G HA3 -0.478 3.464 3.960 -0.030 0.000 0.336 89 G C -0.008 174.849 174.900 -0.071 0.000 1.259 89 G CA 2.172 47.243 45.100 -0.049 0.000 1.001 89 G HN 0.621 8.912 8.290 0.002 0.000 0.662 90 E N 1.758 121.792 120.200 -0.277 0.000 2.276 90 E HA 0.210 4.449 4.350 -0.186 0.000 0.193 90 E C 0.327 176.792 176.600 -0.224 0.000 0.983 90 E CA 0.490 56.667 56.400 -0.372 0.000 0.861 90 E CB 1.014 30.265 29.700 -0.747 0.000 0.817 90 E HN -0.357 7.750 8.360 -0.422 0.000 0.485 91 F N -0.740 119.297 119.950 0.145 0.000 2.399 91 F HA 0.161 4.767 4.527 0.131 0.000 0.334 91 F C -0.925 175.043 175.800 0.280 0.000 1.097 91 F CA -1.259 56.835 58.000 0.156 0.000 1.076 91 F CB 1.342 40.386 39.000 0.074 0.000 1.162 91 F HN -0.057 8.053 8.300 -0.152 0.098 0.495 92 Y N 0.452 120.861 120.300 0.182 0.000 2.391 92 Y HA 0.469 5.229 4.550 0.065 -0.171 0.341 92 Y C -1.306 174.619 175.900 0.041 0.000 0.965 92 Y CA -1.680 56.468 58.100 0.079 0.000 1.067 92 Y CB 3.388 41.877 38.460 0.048 0.000 1.199 92 Y HN 0.771 9.340 8.280 0.481 0.000 0.450 93 V N 4.169 124.138 119.914 0.092 0.000 2.394 93 V HA 0.277 4.549 4.120 0.005 -0.150 0.282 93 V C -1.350 174.727 176.094 -0.029 0.000 1.031 93 V CA -0.487 61.819 62.300 0.011 0.000 0.881 93 V CB 1.545 33.354 31.823 -0.024 0.000 0.982 93 V HN 0.377 8.578 8.190 0.018 0.000 0.451 94 I N 7.406 127.908 120.570 -0.113 0.000 2.530 94 I HA 0.504 4.768 4.170 -0.080 -0.142 0.297 94 I C -1.831 174.085 176.117 -0.335 0.000 1.011 94 I CA -1.527 59.659 61.300 -0.189 0.000 1.107 94 I CB 3.481 41.350 38.000 -0.218 0.000 1.285 94 I HN 0.602 8.722 8.210 -0.150 0.000 0.436 95 E N 3.906 123.976 120.200 -0.217 0.000 2.171 95 E HA 0.453 4.656 4.350 -0.245 0.000 0.271 95 E C -1.755 174.817 176.600 -0.047 0.000 0.916 95 E CA -2.184 54.117 56.400 -0.165 0.000 0.774 95 E CB 3.757 33.432 29.700 -0.042 0.000 1.128 95 E HN 0.698 8.885 8.360 -0.108 0.108 0.403 96 Y N 3.580 123.908 120.300 0.046 0.000 2.352 96 Y HA 0.146 4.747 4.550 0.085 0.000 0.326 96 Y C 0.010 175.963 175.900 0.088 0.000 1.166 96 Y CA -0.921 57.219 58.100 0.065 0.000 1.182 96 Y CB 1.340 39.818 38.460 0.031 0.000 1.216 96 Y HN 0.302 8.610 8.280 0.046 0.000 0.474 97 A N 2.534 125.549 122.820 0.324 0.000 2.320 97 A HA 0.158 4.577 4.320 0.165 0.000 0.287 97 A C -0.829 176.876 177.584 0.202 0.000 1.181 97 A CA -0.117 52.050 52.037 0.216 0.000 0.831 97 A CB 0.335 19.449 19.000 0.190 0.000 1.102 97 A HN 0.539 8.921 8.150 0.387 0.000 0.513 98 A N 5.121 128.017 122.820 0.127 0.000 5.002 98 A HA -0.279 4.081 4.320 0.067 0.000 0.326 98 A C -0.528 177.123 177.584 0.111 0.000 1.875 98 A CA 1.447 53.543 52.037 0.098 0.000 0.708 98 A CB -1.662 17.374 19.000 0.059 0.000 1.371 98 A HN 0.480 8.693 8.150 0.104 0.000 0.378 99 C N 0.918 120.310 119.300 0.154 0.000 0.168 99 C HA -0.190 4.362 4.460 0.152 0.000 0.017 99 C C -0.135 174.868 174.990 0.023 0.000 0.171 99 C CA -0.235 58.840 59.018 0.095 0.000 0.499 99 C CB -0.413 27.343 27.740 0.027 0.000 3.212 99 C HN 0.120 8.485 8.230 0.225 0.000 1.118 100 D N 2.746 123.126 120.400 -0.033 0.000 2.562 100 D HA -0.036 4.579 4.640 -0.042 0.000 0.271 100 D C -0.153 176.078 176.300 -0.115 0.000 1.198 100 D CA -0.324 53.639 54.000 -0.061 0.000 1.071 100 D CB 0.012 40.774 40.800 -0.063 0.000 1.011 100 D HN 0.372 8.706 8.370 -0.061 0.000 0.327 101 A N -1.657 121.068 122.820 -0.157 0.000 2.337 101 A HA 0.053 4.194 4.320 -0.298 0.000 0.227 101 A C -0.611 176.695 177.584 -0.464 0.000 1.259 101 A CA 0.046 51.918 52.037 -0.274 0.000 0.870 101 A CB -0.082 18.812 19.000 -0.177 0.000 0.927 101 A HN 0.016 8.090 8.150 -0.126 0.000 0.497 102 T N 0.111 114.497 114.554 -0.280 0.000 2.853 102 T HA -0.143 4.124 4.350 -0.138 0.000 0.298 102 T C -0.511 174.062 174.700 -0.211 0.000 0.978 102 T CA 0.763 62.759 62.100 -0.173 0.000 1.152 102 T CB 0.382 69.246 68.868 -0.007 0.000 0.914 102 T HN -0.587 7.467 8.240 -0.184 0.076 0.539 103 Y N 5.883 126.214 120.300 0.053 0.000 3.052 103 Y HA -0.105 4.460 4.550 0.024 0.000 0.468 103 Y C 0.439 176.335 175.900 -0.006 0.000 1.283 103 Y CA 0.399 58.512 58.100 0.022 0.000 1.807 103 Y CB 0.653 39.113 38.460 0.000 0.000 1.580 103 Y HN -0.127 8.238 8.280 0.142 0.000 0.782 104 N N 1.094 119.896 118.700 0.170 0.000 2.439 104 N HA 0.011 4.719 4.740 -0.054 0.000 0.249 104 N C -1.143 174.351 175.510 -0.026 0.000 1.003 104 N CA -0.179 52.879 53.050 0.013 0.000 0.942 104 N CB 0.696 39.186 38.487 0.005 0.000 1.115 104 N HN -0.067 8.448 8.380 0.226 0.000 0.505 105 E N 5.684 125.812 120.200 -0.120 0.000 2.179 105 E HA 0.355 4.684 4.350 -0.034 0.000 0.275 105 E C -1.383 175.159 176.600 -0.097 0.000 0.945 105 E CA -1.407 54.943 56.400 -0.085 0.000 0.792 105 E CB 3.389 33.084 29.700 -0.008 0.000 1.125 105 E HN -0.019 8.185 8.360 -0.260 0.000 0.397 106 I N 3.116 123.651 120.570 -0.057 0.000 2.331 106 I HA 0.362 4.678 4.170 -0.010 -0.152 0.292 106 I C -0.184 175.934 176.117 0.001 0.000 0.998 106 I CA -0.526 60.751 61.300 -0.040 0.000 1.267 106 I CB 0.916 38.846 38.000 -0.116 0.000 1.386 106 I HN 0.308 8.486 8.210 -0.054 0.000 0.476 107 V N 8.693 128.649 119.914 0.069 0.000 2.876 107 V HA 0.378 4.540 4.120 0.070 0.000 0.312 107 V C -1.431 174.757 176.094 0.157 0.000 1.085 107 V CA -2.086 60.266 62.300 0.086 0.000 0.945 107 V CB 4.034 35.892 31.823 0.058 0.000 1.017 107 V HN 0.788 9.043 8.190 0.109 0.000 0.428 108 T N 6.730 121.379 114.554 0.158 0.000 2.909 108 T HA 0.261 4.883 4.350 0.271 -0.109 0.289 108 T C 1.256 175.924 174.700 -0.053 0.000 1.005 108 T CA 0.380 62.572 62.100 0.155 0.000 1.084 108 T CB 0.508 69.477 68.868 0.168 0.000 0.975 108 T HN 0.196 8.511 8.240 0.126 0.000 0.509 109 I N 6.095 126.547 120.570 -0.198 0.000 2.300 109 I HA -0.435 3.352 4.170 -0.638 0.000 0.252 109 I C 1.064 177.031 176.117 -0.250 0.000 1.119 109 I CA 1.982 63.038 61.300 -0.407 0.000 1.384 109 I CB 0.019 37.747 38.000 -0.453 0.000 1.062 109 I HN 0.214 8.342 8.210 -0.136 0.000 0.426 110 E N 0.386 120.497 120.200 -0.148 0.000 2.136 110 E HA -0.439 3.845 4.350 -0.110 0.000 0.202 110 E C 1.736 178.267 176.600 -0.115 0.000 1.019 110 E CA 3.096 59.431 56.400 -0.109 0.000 0.819 110 E CB -0.514 29.146 29.700 -0.067 0.000 0.739 110 E HN 0.571 8.841 8.360 -0.124 0.016 0.458 111 R N -4.518 115.926 120.500 -0.094 0.000 2.393 111 R HA 0.141 4.414 4.340 -0.111 0.000 0.244 111 R C -0.745 175.501 176.300 -0.090 0.000 0.920 111 R CA -0.992 55.072 56.100 -0.061 0.000 1.076 111 R CB 0.383 30.717 30.300 0.056 0.000 1.119 111 R HN -0.229 7.864 8.270 -0.083 0.128 0.524 112 L N -1.697 119.435 121.223 -0.153 0.000 2.344 112 L HA 0.286 4.550 4.340 -0.127 0.000 0.272 112 L C -0.389 176.385 176.870 -0.161 0.000 1.035 112 L CA -0.489 54.256 54.840 -0.159 0.000 0.807 112 L CB 1.335 43.266 42.059 -0.214 0.000 1.237 112 L HN -0.602 7.345 8.230 -0.182 0.174 0.442 113 R N -0.935 119.498 120.500 -0.112 0.000 2.905 113 R HA 0.373 4.671 4.340 -0.070 0.000 0.260 113 R C -0.124 176.197 176.300 0.036 0.000 1.086 113 R CA -2.371 53.700 56.100 -0.049 0.000 0.978 113 R CB 3.463 33.745 30.300 -0.029 0.000 1.215 113 R HN 0.744 8.968 8.270 -0.077 0.000 0.480 114 S N 0.644 116.377 115.700 0.056 0.000 2.624 114 S HA 0.002 4.497 4.470 0.042 0.000 0.263 114 S C 0.008 174.686 174.600 0.131 0.000 1.287 114 S CA -0.089 58.146 58.200 0.058 0.000 0.990 114 S CB 0.498 63.685 63.200 -0.022 0.000 0.950 114 S HN 0.324 8.659 8.310 0.042 0.000 0.561 115 V N 0.485 120.472 119.914 0.123 0.000 2.323 115 V HA -0.107 4.096 4.120 0.139 0.000 0.244 115 V C -1.198 174.978 176.094 0.137 0.000 1.041 115 V CA 1.897 64.275 62.300 0.130 0.000 1.025 115 V CB 0.543 32.431 31.823 0.108 0.000 0.656 115 V HN 0.158 8.409 8.190 0.102 0.000 0.451 116 N N -5.176 113.622 118.700 0.163 0.000 3.118 116 N HA -0.084 4.809 4.740 0.254 0.000 0.273 116 N C -2.077 173.497 175.510 0.107 0.000 1.781 116 N CA 0.311 53.465 53.050 0.174 0.000 1.752 116 N CB -0.847 37.735 38.487 0.158 0.000 0.755 116 N HN 0.039 8.522 8.380 0.172 0.000 0.493 117 P HA 0.021 4.470 4.420 0.048 0.000 0.228 117 P C -1.568 175.750 177.300 0.031 0.000 1.748 117 P CA -0.704 62.429 63.100 0.055 0.000 0.909 117 P CB -1.997 29.734 31.700 0.052 0.000 1.882 118 N N 0.334 119.052 118.700 0.030 0.000 2.513 118 N HA -0.073 4.670 4.740 0.005 0.000 0.274 118 N C -0.214 175.300 175.510 0.007 0.000 1.189 118 N CA -0.665 52.394 53.050 0.015 0.000 0.975 118 N CB 0.621 39.121 38.487 0.021 0.000 1.157 118 N HN -0.367 7.943 8.380 0.041 0.095 0.465 119 K N 0.378 120.782 120.400 0.008 0.000 2.118 119 K HA 0.400 4.716 4.320 -0.007 0.000 0.267 119 K C -0.535 176.069 176.600 0.008 0.000 0.991 119 K CA -2.450 53.838 56.287 0.000 0.000 0.916 119 K CB 0.101 32.594 32.500 -0.011 0.000 1.041 119 K HN 0.309 8.566 8.250 0.012 0.000 0.455 120 P HA -0.070 4.329 4.420 -0.034 0.000 0.200 120 P C -1.053 176.230 177.300 -0.028 0.000 1.186 120 P CA 1.357 64.441 63.100 -0.027 0.000 0.896 120 P CB 0.434 32.115 31.700 -0.032 0.000 0.729 121 A N -4.222 118.567 122.820 -0.053 0.000 2.567 121 A HA 0.432 4.717 4.320 -0.058 0.000 0.289 121 A C -1.629 175.830 177.584 -0.207 0.000 1.177 121 A CA -1.122 50.859 52.037 -0.093 0.000 0.694 121 A CB 2.648 21.626 19.000 -0.036 0.000 1.292 121 A HN -0.394 7.722 8.150 -0.058 0.000 0.425 122 T N -2.946 111.320 114.554 -0.479 0.000 0.541 122 T HA -0.429 2.941 4.350 -1.633 0.000 0.774 122 T C 0.198 174.592 174.700 -0.511 0.000 0.992 122 T CA 0.971 62.587 62.100 -0.807 0.000 4.077 122 T CB -0.117 68.401 68.868 -0.584 0.000 2.303 122 T HN 0.207 8.140 8.240 -0.512 0.000 0.398 123 K N -0.988 119.118 120.400 -0.491 0.000 10.650 123 K HA -0.559 3.679 4.320 -0.137 0.000 0.497 123 K C 1.492 177.976 176.600 -0.192 0.000 0.451 123 K CA 2.798 58.949 56.287 -0.227 0.000 1.788 123 K CB -1.623 30.800 32.500 -0.128 0.000 0.796 123 K HN 0.409 8.269 8.250 -0.650 0.000 1.210 124 D N -0.552 119.757 120.400 -0.151 0.000 2.178 124 D HA -0.138 4.443 4.640 -0.099 0.000 0.201 124 D C 0.725 176.982 176.300 -0.071 0.000 0.980 124 D CA 2.436 56.372 54.000 -0.107 0.000 0.842 124 D CB -0.390 40.352 40.800 -0.098 0.000 0.948 124 D HN 0.076 8.362 8.370 -0.141 0.000 0.472 125 T N -0.493 114.021 114.554 -0.067 0.000 2.788 125 T HA -0.231 4.341 4.350 0.370 0.000 0.268 125 T C 0.358 175.147 174.700 0.148 0.000 1.044 125 T CA 2.855 64.988 62.100 0.055 0.000 1.139 125 T CB 0.211 68.931 68.868 -0.246 0.000 0.867 125 T HN -0.142 7.990 8.240 -0.179 0.000 0.454 129 I N 3.120 123.680 120.570 -0.017 0.000 2.392 129 I HA 0.267 4.428 4.170 -0.015 0.000 0.295 129 I C -0.988 175.122 176.117 -0.012 0.000 0.985 129 I CA -0.586 60.703 61.300 -0.018 0.000 1.221 129 I CB 1.708 39.692 38.000 -0.027 0.000 1.366 129 I HN 0.060 8.256 8.210 -0.022 0.000 0.467 130 K N 5.100 125.495 120.400 -0.009 0.000 2.213 130 K HA 0.207 4.525 4.320 -0.003 0.000 0.270 130 K C -0.982 175.615 176.600 -0.006 0.000 1.002 130 K CA -0.836 55.448 56.287 -0.005 0.000 0.868 130 K CB 0.833 33.331 32.500 -0.004 0.000 1.093 130 K HN 0.037 8.281 8.250 -0.010 0.000 0.454 131 L N 4.084 125.305 121.223 -0.004 0.000 2.416 131 L HA -0.055 4.282 4.340 -0.005 0.000 0.272 131 L C 0.590 177.459 176.870 -0.002 0.000 1.161 131 L CA 0.694 55.532 54.840 -0.003 0.000 0.845 131 L CB 0.053 42.112 42.059 -0.001 0.000 1.119 131 L HN 0.298 8.527 8.230 -0.002 0.000 0.464 132 D N 2.621 123.019 120.400 -0.003 0.000 4.016 132 D HA -0.409 4.229 4.640 -0.003 0.000 0.232 132 D C -0.574 175.724 176.300 -0.002 0.000 0.707 132 D CA 1.568 55.567 54.000 -0.002 0.000 0.860 132 D CB -0.323 40.476 40.800 -0.002 0.000 0.390 132 D HN 0.301 8.669 8.370 -0.004 0.000 0.314 133 V N 0.838 120.751 119.914 -0.001 0.000 2.516 133 V HA 0.336 4.455 4.120 -0.002 0.000 0.271 133 V C -2.436 173.658 176.094 -0.001 0.000 0.992 133 V CA -1.990 60.309 62.300 -0.001 0.000 0.857 133 V CB 1.217 33.039 31.823 -0.002 0.000 1.047 133 V HN 0.291 8.481 8.190 -0.001 0.000 0.455 134 P HA 0.000 4.420 4.420 0.000 0.000 0.216 134 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 134 P CB 0.000 31.700 31.700 0.000 0.000 0.726