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 2dj2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVTL SLTKDNFDDV VNNADIILVE FYAPWCGHCK KLAPEYEKAA DATA SEQUENCE KELSKRSPPI PLAKVDATEQ TDLAKRFDVS GYPTLKIFRK GRPFDYNGPR DATA SEQUENCE EKYGIVDYMI EQSGSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 2.045 117.747 115.700 0.004 0.000 2.532 2 S HA 0.235 4.708 4.470 0.005 0.000 0.318 2 S C -0.873 173.727 174.600 0.001 0.000 1.083 2 S CA -0.184 58.019 58.200 0.005 0.000 1.131 2 S CB 0.476 63.680 63.200 0.008 0.000 0.973 2 S HN -0.261 8.051 8.310 0.003 0.000 0.468 3 S N 5.820 121.521 115.700 0.001 0.000 2.737 3 S HA 0.116 4.584 4.470 -0.003 0.000 0.269 3 S C -0.701 173.899 174.600 -0.001 0.000 1.150 3 S CA 1.173 59.372 58.200 -0.001 0.000 1.077 3 S CB 0.720 63.919 63.200 -0.003 0.000 1.075 3 S HN 0.499 8.810 8.310 0.002 0.000 0.476 4 G N 3.517 112.317 108.800 -0.001 0.000 4.665 4 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.227 4 G HA3 -0.073 3.888 3.960 0.001 0.000 0.227 4 G C -1.287 173.613 174.900 -0.000 0.000 2.385 4 G CA 0.108 45.208 45.100 -0.000 0.000 0.869 4 G HN 0.079 8.369 8.290 -0.001 0.000 0.344 5 S N 1.308 117.007 115.700 -0.002 0.000 2.561 5 S HA 0.197 4.666 4.470 -0.001 0.000 0.303 5 S C -0.403 174.192 174.600 -0.007 0.000 1.110 5 S CA -0.391 57.807 58.200 -0.003 0.000 1.034 5 S CB 1.424 64.624 63.200 -0.001 0.000 1.010 5 S HN -0.319 7.989 8.310 -0.004 0.000 0.482 6 S N 5.694 121.389 115.700 -0.008 0.000 3.170 6 S HA 0.163 4.626 4.470 -0.012 0.000 0.257 6 S C -0.755 173.836 174.600 -0.015 0.000 1.284 6 S CA -0.284 57.909 58.200 -0.011 0.000 0.973 6 S CB -0.811 62.383 63.200 -0.010 0.000 1.330 6 S HN 0.521 8.827 8.310 -0.006 0.000 0.493 7 G N 4.690 113.479 108.800 -0.019 0.000 2.554 7 G HA2 -0.014 3.930 3.960 -0.027 0.000 0.306 7 G HA3 -0.014 3.931 3.960 -0.025 0.000 0.306 7 G C -1.565 173.316 174.900 -0.032 0.000 1.320 7 G CA 0.733 45.818 45.100 -0.026 0.000 0.800 7 G HN -0.334 7.946 8.290 -0.018 0.000 0.481 8 V N -3.871 116.017 119.914 -0.044 0.000 2.672 8 V HA 0.210 4.301 4.120 -0.049 0.000 0.242 8 V C 0.570 176.627 176.094 -0.062 0.000 1.059 8 V CA -0.075 62.191 62.300 -0.057 0.000 1.081 8 V CB 0.373 32.151 31.823 -0.076 0.000 0.752 8 V HN 0.215 8.377 8.190 -0.046 0.000 0.472 9 T N 3.362 117.882 114.554 -0.056 0.000 2.919 9 T HA -0.112 4.357 4.350 -0.054 -0.152 0.302 9 T C -0.137 174.561 174.700 -0.005 0.000 1.031 9 T CA 1.832 63.916 62.100 -0.027 0.000 1.127 9 T CB 0.514 69.399 68.868 0.027 0.000 0.952 9 T HN -0.598 7.609 8.240 -0.055 0.000 0.540 10 L N 4.613 125.837 121.223 0.002 0.000 2.325 10 L HA 0.313 4.648 4.340 -0.008 0.000 0.278 10 L C -0.553 176.322 176.870 0.009 0.000 1.023 10 L CA -1.138 53.697 54.840 -0.007 0.000 0.811 10 L CB 1.753 43.791 42.059 -0.035 0.000 1.249 10 L HN 0.188 8.318 8.230 0.009 0.106 0.431 11 S N 2.603 118.310 115.700 0.013 0.000 2.415 11 S HA 0.227 4.933 4.470 0.047 -0.208 0.313 11 S C -0.503 174.108 174.600 0.018 0.000 1.067 11 S CA -1.067 57.151 58.200 0.030 0.000 1.099 11 S CB -0.079 63.145 63.200 0.040 0.000 0.991 11 S HN 0.241 8.555 8.310 0.006 0.000 0.491 12 L N 7.945 129.181 121.223 0.021 0.000 2.289 12 L HA 0.214 4.567 4.340 0.022 0.000 0.285 12 L C -0.656 176.305 176.870 0.152 0.000 1.049 12 L CA -0.471 54.402 54.840 0.055 0.000 0.804 12 L CB 0.995 43.038 42.059 -0.027 0.000 1.195 12 L HN -0.297 7.943 8.230 0.017 0.000 0.428 13 T N -3.222 111.419 114.554 0.145 0.000 2.942 13 T HA 0.312 4.723 4.350 0.102 0.000 0.289 13 T C 0.818 175.611 174.700 0.155 0.000 1.044 13 T CA -2.726 59.446 62.100 0.120 0.000 1.023 13 T CB 3.235 72.139 68.868 0.059 0.000 1.123 13 T HN -0.114 8.193 8.240 0.113 0.000 0.512 14 K N -0.337 120.107 120.400 0.073 0.000 2.442 14 K HA -0.336 4.009 4.320 0.042 0.000 0.200 14 K C 0.030 176.674 176.600 0.073 0.000 1.045 14 K CA 2.735 59.049 56.287 0.046 0.000 0.937 14 K CB -0.588 31.903 32.500 -0.015 0.000 0.757 14 K HN 0.602 9.279 8.250 0.037 -0.405 0.474 15 D N -2.351 118.091 120.400 0.070 0.000 2.301 15 D HA -0.022 4.647 4.640 0.047 0.000 0.206 15 D C 0.165 176.505 176.300 0.066 0.000 0.979 15 D CA 1.399 55.432 54.000 0.055 0.000 0.874 15 D CB 1.029 41.850 40.800 0.036 0.000 0.968 15 D HN -0.518 7.810 8.370 0.068 0.083 0.510 16 N N -3.842 114.909 118.700 0.086 0.000 2.451 16 N HA -0.036 4.734 4.740 0.050 0.000 0.271 16 N C -0.907 174.649 175.510 0.075 0.000 1.410 16 N CA -0.447 52.640 53.050 0.062 0.000 0.884 16 N CB 1.202 39.706 38.487 0.029 0.000 1.332 16 N HN -0.251 8.063 8.380 0.104 0.129 0.498 17 F N 2.747 122.685 119.950 -0.020 0.000 2.262 17 F HA -0.084 4.398 4.527 -0.075 0.000 0.292 17 F C -0.699 175.074 175.800 -0.045 0.000 1.081 17 F CA 3.600 61.574 58.000 -0.043 0.000 1.355 17 F CB 1.228 40.222 39.000 -0.009 0.000 1.069 17 F HN -0.217 8.235 8.300 0.255 0.000 0.506 18 D N -2.632 117.901 120.400 0.221 0.000 2.349 18 D HA -0.131 4.555 4.640 0.077 0.000 0.215 18 D C 0.876 177.196 176.300 0.034 0.000 1.016 18 D CA 1.676 55.756 54.000 0.133 0.000 0.870 18 D CB -0.848 40.073 40.800 0.201 0.000 0.917 18 D HN 0.308 8.851 8.370 0.288 0.000 0.524 19 D N -2.122 118.286 120.400 0.014 0.000 2.355 19 D HA 0.028 4.674 4.640 0.010 0.000 0.206 19 D C 0.225 176.503 176.300 -0.037 0.000 1.010 19 D CA 2.237 56.237 54.000 -0.000 0.000 0.875 19 D CB 0.608 41.416 40.800 0.013 0.000 0.966 19 D HN 0.130 8.457 8.370 0.031 0.061 0.512 20 V N -1.243 118.620 119.914 -0.086 0.000 2.581 20 V HA -0.142 3.935 4.120 -0.072 0.000 0.240 20 V C 1.934 177.935 176.094 -0.155 0.000 1.054 20 V CA 2.663 64.896 62.300 -0.111 0.000 1.076 20 V CB 0.841 32.588 31.823 -0.128 0.000 0.748 20 V HN -0.787 7.342 8.190 -0.102 0.000 0.474 21 V N 0.117 119.864 119.914 -0.277 0.000 2.332 21 V HA -0.446 3.515 4.120 -0.265 0.000 0.248 21 V C 1.384 177.412 176.094 -0.109 0.000 1.055 21 V CA 4.886 67.008 62.300 -0.296 0.000 1.038 21 V CB -0.249 31.205 31.823 -0.614 0.000 0.651 21 V HN -0.449 7.525 8.190 -0.360 0.000 0.450 22 N N -3.772 114.888 118.700 -0.065 0.000 2.289 22 N HA -0.296 4.470 4.740 0.044 0.000 0.184 22 N C 0.594 176.107 175.510 0.006 0.000 1.016 22 N CA 2.701 55.756 53.050 0.008 0.000 0.872 22 N CB -0.428 38.074 38.487 0.025 0.000 0.973 22 N HN 0.088 8.411 8.380 -0.094 0.000 0.433 23 N N -1.224 117.465 118.700 -0.019 0.000 2.276 23 N HA 0.013 4.754 4.740 0.002 0.000 0.212 23 N C -1.620 173.882 175.510 -0.014 0.000 1.127 23 N CA 0.158 53.201 53.050 -0.012 0.000 0.834 23 N CB 0.601 39.078 38.487 -0.017 0.000 1.014 23 N HN -0.479 7.718 8.380 -0.043 0.157 0.491 24 A N 0.016 122.828 122.820 -0.015 0.000 2.360 24 A HA 0.384 4.698 4.320 -0.011 0.000 0.309 24 A C -0.676 176.921 177.584 0.022 0.000 1.311 24 A CA -1.550 50.481 52.037 -0.009 0.000 0.805 24 A CB 0.903 19.881 19.000 -0.036 0.000 1.144 24 A HN -0.307 7.632 8.150 -0.014 0.202 0.486 25 D N 4.617 125.031 120.400 0.023 0.000 2.248 25 D HA -0.379 4.286 4.640 0.042 0.000 0.189 25 D C -0.701 175.631 176.300 0.053 0.000 1.011 25 D CA 4.447 58.468 54.000 0.035 0.000 0.868 25 D CB 0.270 41.083 40.800 0.022 0.000 0.931 25 D HN 0.388 8.765 8.370 0.012 0.000 0.449 26 I N -5.100 115.498 120.570 0.047 0.000 2.560 26 I HA 0.438 4.812 4.170 0.101 -0.143 0.283 26 I C -3.049 173.106 176.117 0.063 0.000 1.115 26 I CA -1.034 60.307 61.300 0.068 0.000 1.066 26 I CB 1.599 39.628 38.000 0.048 0.000 1.221 26 I HN -0.743 7.484 8.210 0.029 0.000 0.450 27 I N 7.587 128.214 120.570 0.095 0.000 2.828 27 I HA 0.720 5.064 4.170 0.039 -0.151 0.302 27 I C -3.188 173.015 176.117 0.143 0.000 1.101 27 I CA -2.723 58.616 61.300 0.065 0.000 1.031 27 I CB 5.234 43.222 38.000 -0.019 0.000 1.231 27 I HN 0.390 8.686 8.210 0.143 0.000 0.427 28 L N 6.445 127.733 121.223 0.108 0.000 2.333 28 L HA 0.621 5.241 4.340 0.262 -0.123 0.280 28 L C -2.626 174.309 176.870 0.108 0.000 1.004 28 L CA -1.401 53.538 54.840 0.164 0.000 0.820 28 L CB 3.457 45.602 42.059 0.143 0.000 1.247 28 L HN -0.205 8.058 8.230 0.055 0.000 0.416 29 V N 6.586 126.542 119.914 0.069 0.000 2.435 29 V HA 0.541 4.762 4.120 -0.167 -0.201 0.290 29 V C -1.657 174.233 176.094 -0.340 0.000 1.030 29 V CA -2.378 59.808 62.300 -0.190 0.000 0.881 29 V CB 1.781 33.372 31.823 -0.388 0.000 0.983 29 V HN 0.933 9.270 8.190 0.244 0.000 0.445 30 E N 6.610 126.502 120.200 -0.513 0.000 2.186 30 E HA 0.412 4.663 4.350 -0.415 -0.150 0.255 30 E C -0.961 175.354 176.600 -0.475 0.000 0.881 30 E CA -2.306 53.740 56.400 -0.591 0.000 0.752 30 E CB 2.162 31.172 29.700 -1.150 0.000 1.176 30 E HN 0.145 8.238 8.360 -0.445 0.000 0.421 31 F N 6.934 126.789 119.950 -0.159 0.000 2.502 31 F HA 0.470 5.101 4.527 -0.257 -0.258 0.371 31 F C -0.181 175.441 175.800 -0.297 0.000 1.083 31 F CA 0.203 58.062 58.000 -0.236 0.000 1.174 31 F CB -0.341 38.531 39.000 -0.212 0.000 1.096 31 F HN 0.822 8.945 8.300 -0.143 0.092 0.545 32 Y N 1.419 121.534 120.300 -0.308 0.000 2.633 32 Y HA 0.483 4.848 4.550 -0.309 0.000 0.339 32 Y C -3.213 172.387 175.900 -0.501 0.000 1.045 32 Y CA -2.819 55.065 58.100 -0.361 0.000 1.098 32 Y CB 2.915 41.207 38.460 -0.280 0.000 1.296 32 Y HN 0.504 8.542 8.280 -0.404 0.000 0.494 33 A N -2.696 119.868 122.820 -0.427 0.000 2.371 33 A HA 0.429 4.301 4.320 -0.747 0.000 0.311 33 A C -2.028 175.303 177.584 -0.422 0.000 1.068 33 A CA -3.518 48.083 52.037 -0.728 0.000 0.744 33 A CB 1.680 19.857 19.000 -1.371 0.000 1.239 33 A HN 0.174 8.229 8.150 -0.158 0.000 0.435 34 P HA 0.011 4.487 4.420 0.093 0.000 0.239 34 P C -0.655 176.679 177.300 0.057 0.000 1.184 34 P CA 1.433 64.531 63.100 -0.003 0.000 0.760 34 P CB 0.051 31.789 31.700 0.063 0.000 0.884 35 W N -5.994 115.355 121.300 0.082 0.000 2.773 35 W HA 0.167 4.853 4.660 0.044 0.000 0.297 35 W C -1.590 174.959 176.519 0.050 0.000 1.050 35 W CA -1.995 55.383 57.345 0.055 0.000 1.467 35 W CB -0.276 29.209 29.460 0.042 0.000 0.977 35 W HN -0.172 7.442 8.180 -0.753 0.114 0.573 36 C N 4.323 123.423 119.300 -0.333 0.000 2.566 36 C HA -0.070 4.486 4.460 0.160 0.000 0.393 36 C C 1.420 176.381 174.990 -0.048 0.000 1.309 36 C CA 0.497 59.379 59.018 -0.227 0.000 1.801 36 C CB 1.169 28.588 27.740 -0.534 0.000 2.493 36 C HN -0.571 7.031 8.230 -0.841 0.123 0.575 37 G N 5.484 114.276 108.800 -0.013 0.000 2.484 37 G HA2 -0.346 3.633 3.960 0.033 0.000 0.215 37 G HA3 -0.346 3.602 3.960 -0.020 0.000 0.215 37 G C 1.032 175.960 174.900 0.046 0.000 1.219 37 G CA 1.874 46.973 45.100 -0.002 0.000 0.791 37 G HN 0.558 8.852 8.290 0.007 0.000 0.550 38 H N 1.457 120.553 119.070 0.042 0.000 2.375 38 H HA -0.362 4.209 4.556 0.025 0.000 0.289 38 H C 2.506 177.837 175.328 0.005 0.000 1.121 38 H CA 2.009 58.073 56.048 0.026 0.000 1.207 38 H CB -0.283 29.499 29.762 0.034 0.000 1.355 38 H HN 0.067 8.138 8.280 -0.349 0.000 0.486 39 C N -0.824 118.540 119.300 0.107 0.000 2.413 39 C HA -0.427 4.051 4.460 0.030 0.000 0.276 39 C C 1.317 176.300 174.990 -0.011 0.000 1.236 39 C CA 3.279 62.313 59.018 0.027 0.000 1.735 39 C CB -0.139 27.601 27.740 -0.000 0.000 2.031 39 C HN -0.315 7.945 8.230 0.079 0.017 0.474 40 K N -0.235 120.165 120.400 -0.000 0.000 2.304 40 K HA -0.314 3.983 4.320 -0.039 0.000 0.204 40 K C 0.928 177.521 176.600 -0.011 0.000 1.044 40 K CA 2.777 59.057 56.287 -0.012 0.000 0.932 40 K CB -0.679 31.828 32.500 0.013 0.000 0.735 40 K HN 0.312 8.478 8.250 0.013 0.092 0.468 41 K N -2.350 118.056 120.400 0.010 0.000 2.211 41 K HA -0.086 4.232 4.320 -0.004 0.000 0.201 41 K C 1.375 177.966 176.600 -0.016 0.000 1.052 41 K CA 1.835 58.125 56.287 0.004 0.000 0.973 41 K CB 0.613 33.128 32.500 0.025 0.000 0.766 41 K HN -0.401 7.689 8.250 0.034 0.181 0.466 42 L N 1.653 122.865 121.223 -0.019 0.000 2.131 42 L HA -0.136 4.194 4.340 -0.016 0.000 0.206 42 L C 1.022 177.863 176.870 -0.048 0.000 1.087 42 L CA 1.423 56.245 54.840 -0.029 0.000 0.767 42 L CB -0.445 41.591 42.059 -0.038 0.000 0.917 42 L HN -0.059 8.048 8.230 -0.006 0.119 0.441 43 A N -0.326 122.434 122.820 -0.100 0.000 1.893 43 A HA -0.299 3.888 4.320 -0.221 0.000 0.222 43 A C -0.951 176.591 177.584 -0.070 0.000 1.309 43 A CA 4.819 56.770 52.037 -0.143 0.000 0.681 43 A CB -2.922 15.980 19.000 -0.165 0.000 0.842 43 A HN 0.701 8.684 8.150 -0.099 0.108 0.468 44 P HA -0.094 4.290 4.420 -0.060 0.000 0.219 44 P C 1.501 178.764 177.300 -0.062 0.000 1.150 44 P CA 2.387 65.452 63.100 -0.058 0.000 0.814 44 P CB -0.600 31.067 31.700 -0.056 0.000 0.787 45 E N -1.904 118.267 120.200 -0.048 0.000 2.274 45 E HA -0.203 4.078 4.350 -0.115 0.000 0.194 45 E C 1.852 178.441 176.600 -0.017 0.000 0.996 45 E CA 2.700 59.064 56.400 -0.060 0.000 0.840 45 E CB -0.987 28.688 29.700 -0.042 0.000 0.772 45 E HN -0.620 7.592 8.360 -0.040 0.124 0.491 46 Y N 1.196 121.419 120.300 -0.129 0.000 2.239 46 Y HA -0.271 4.205 4.550 -0.122 0.000 0.293 46 Y C 1.499 177.328 175.900 -0.118 0.000 1.126 46 Y CA 3.487 61.509 58.100 -0.131 0.000 1.128 46 Y CB 1.139 39.506 38.460 -0.155 0.000 1.066 46 Y HN 0.505 8.686 8.280 0.081 0.148 0.516 47 E N -1.328 118.856 120.200 -0.028 0.000 2.130 47 E HA -0.365 3.913 4.350 -0.120 0.000 0.196 47 E C 2.578 179.098 176.600 -0.133 0.000 0.998 47 E CA 3.176 59.519 56.400 -0.095 0.000 0.806 47 E CB -0.529 29.138 29.700 -0.056 0.000 0.738 47 E HN -0.030 8.365 8.360 0.058 0.000 0.459 48 K N -1.629 118.701 120.400 -0.117 0.000 1.984 48 K HA -0.217 4.050 4.320 -0.089 0.000 0.209 48 K C 2.417 178.941 176.600 -0.128 0.000 1.046 48 K CA 2.582 58.803 56.287 -0.110 0.000 0.934 48 K CB -0.191 32.241 32.500 -0.114 0.000 0.717 48 K HN -0.448 7.731 8.250 -0.099 0.013 0.438 49 A N -0.551 122.173 122.820 -0.161 0.000 1.997 49 A HA -0.311 3.955 4.320 -0.090 0.000 0.221 49 A C 1.602 179.083 177.584 -0.173 0.000 1.172 49 A CA 2.846 54.792 52.037 -0.151 0.000 0.645 49 A CB -0.887 18.012 19.000 -0.169 0.000 0.813 49 A HN -0.571 7.479 8.150 -0.166 0.000 0.454 50 A N -2.808 119.861 122.820 -0.251 0.000 1.972 50 A HA -0.281 3.899 4.320 -0.235 0.000 0.219 50 A C 1.889 179.398 177.584 -0.126 0.000 1.169 50 A CA 2.756 54.657 52.037 -0.226 0.000 0.635 50 A CB -0.579 18.261 19.000 -0.268 0.000 0.810 50 A HN -0.159 7.696 8.150 -0.296 0.118 0.446 51 K N -1.630 118.710 120.400 -0.100 0.000 2.097 51 K HA -0.221 4.064 4.320 -0.058 0.000 0.205 51 K C 2.760 179.336 176.600 -0.040 0.000 1.050 51 K CA 3.144 59.394 56.287 -0.061 0.000 0.938 51 K CB -0.092 32.379 32.500 -0.049 0.000 0.718 51 K HN 0.098 8.137 8.250 -0.114 0.142 0.442 52 E N -0.519 119.660 120.200 -0.034 0.000 2.047 52 E HA -0.255 4.096 4.350 0.002 0.000 0.191 52 E C 2.631 179.223 176.600 -0.013 0.000 0.987 52 E CA 2.630 59.027 56.400 -0.006 0.000 0.799 52 E CB -0.194 29.520 29.700 0.023 0.000 0.752 52 E HN -0.756 7.489 8.360 -0.049 0.086 0.449 53 L N -1.501 119.704 121.223 -0.030 0.000 2.027 53 L HA -0.343 3.990 4.340 -0.012 0.000 0.206 53 L C 2.145 178.997 176.870 -0.030 0.000 1.074 53 L CA 3.039 57.863 54.840 -0.028 0.000 0.745 53 L CB -0.128 41.906 42.059 -0.042 0.000 0.898 53 L HN -0.163 8.038 8.230 -0.049 0.000 0.433 54 S N -1.340 114.335 115.700 -0.043 0.000 2.402 54 S HA -0.317 4.131 4.470 -0.037 0.000 0.233 54 S C 1.339 175.924 174.600 -0.026 0.000 1.030 54 S CA 3.001 61.179 58.200 -0.038 0.000 1.003 54 S CB -0.147 63.026 63.200 -0.045 0.000 0.813 54 S HN 0.209 8.377 8.310 -0.058 0.108 0.477 55 K N -0.974 119.413 120.400 -0.022 0.000 2.314 55 K HA -0.045 4.266 4.320 -0.015 0.000 0.198 55 K C 0.620 177.214 176.600 -0.011 0.000 1.045 55 K CA 0.081 56.359 56.287 -0.015 0.000 0.988 55 K CB 0.370 32.863 32.500 -0.012 0.000 0.783 55 K HN -0.610 7.505 8.250 -0.024 0.121 0.484 56 R N 0.072 120.565 120.500 -0.011 0.000 2.896 56 R HA -0.088 4.249 4.340 -0.006 0.000 0.283 56 R C -1.110 175.184 176.300 -0.010 0.000 1.201 56 R CA 0.745 56.840 56.100 -0.008 0.000 1.178 56 R CB 0.594 30.891 30.300 -0.005 0.000 1.152 56 R HN -0.693 7.438 8.270 -0.013 0.132 0.590 57 S N -1.709 113.985 115.700 -0.009 0.000 2.668 57 S HA 0.218 4.779 4.470 -0.010 -0.097 0.277 57 S C -1.835 172.758 174.600 -0.011 0.000 1.170 57 S CA -2.479 55.715 58.200 -0.010 0.000 0.994 57 S CB 0.972 64.166 63.200 -0.009 0.000 1.051 57 S HN 0.035 8.340 8.310 -0.008 0.000 0.484 58 P HA 0.428 4.842 4.420 -0.010 0.000 0.271 58 P C -2.564 174.731 177.300 -0.009 0.000 1.216 58 P CA -1.268 61.826 63.100 -0.010 0.000 0.776 58 P CB -0.537 31.158 31.700 -0.009 0.000 0.881 59 P HA 0.021 4.720 4.420 -0.015 -0.288 0.270 59 P C -1.259 176.032 177.300 -0.014 0.000 1.242 59 P CA -0.343 62.748 63.100 -0.015 0.000 0.768 59 P CB 0.889 32.578 31.700 -0.017 0.000 0.820 60 I N 3.700 124.260 120.570 -0.015 0.000 2.310 60 I HA 0.263 4.430 4.170 -0.006 0.000 0.287 60 I C -1.647 174.450 176.117 -0.034 0.000 1.073 60 I CA -2.996 58.297 61.300 -0.012 0.000 1.216 60 I CB 0.832 38.835 38.000 0.005 0.000 1.415 60 I HN -0.089 8.111 8.210 -0.017 0.000 0.480 61 P HA 0.055 4.432 4.420 -0.072 0.000 0.271 61 P C -1.687 175.573 177.300 -0.068 0.000 1.216 61 P CA -0.758 62.308 63.100 -0.057 0.000 0.776 61 P CB 0.709 32.382 31.700 -0.046 0.000 0.881 62 L N 1.204 122.360 121.223 -0.112 0.000 2.313 62 L HA 0.435 4.746 4.340 -0.049 0.000 0.268 62 L C -0.863 175.996 176.870 -0.018 0.000 1.010 62 L CA -1.120 53.650 54.840 -0.117 0.000 0.814 62 L CB 3.488 45.282 42.059 -0.443 0.000 1.304 62 L HN 0.207 8.359 8.230 -0.129 0.000 0.441 63 A N -1.025 121.863 122.820 0.114 0.000 2.486 63 A HA 0.716 5.298 4.320 0.067 -0.221 0.300 63 A C -2.715 174.945 177.584 0.125 0.000 1.048 63 A CA -1.223 50.860 52.037 0.078 0.000 0.696 63 A CB 3.503 22.459 19.000 -0.074 0.000 1.278 63 A HN 0.835 9.113 8.150 0.213 0.000 0.405 64 K N 1.960 122.415 120.400 0.092 0.000 2.307 64 K HA 0.541 4.900 4.320 -0.150 -0.129 0.263 64 K C -1.530 175.108 176.600 0.063 0.000 0.973 64 K CA -1.639 54.669 56.287 0.036 0.000 0.846 64 K CB 1.748 34.300 32.500 0.087 0.000 1.100 64 K HN 0.761 8.961 8.250 0.091 0.105 0.438 65 V N 5.326 125.185 119.914 -0.091 0.000 2.628 65 V HA 0.253 4.344 4.120 -0.049 0.000 0.306 65 V C -0.987 174.915 176.094 -0.319 0.000 1.045 65 V CA -2.356 59.865 62.300 -0.131 0.000 0.905 65 V CB 3.139 34.885 31.823 -0.128 0.000 0.997 65 V HN -0.243 7.815 8.190 -0.221 0.000 0.436 66 D N 6.278 126.448 120.400 -0.384 0.000 2.411 66 D HA 0.319 4.537 4.640 -1.069 -0.219 0.225 66 D C 0.667 176.772 176.300 -0.326 0.000 1.156 66 D CA -0.631 53.000 54.000 -0.615 0.000 0.874 66 D CB -0.467 40.027 40.800 -0.510 0.000 1.034 66 D HN 0.471 8.710 8.370 -0.219 0.000 0.502 67 A N 5.989 128.583 122.820 -0.376 0.000 2.225 67 A HA -0.182 4.068 4.320 -0.118 0.000 0.215 67 A C 0.600 178.082 177.584 -0.171 0.000 1.164 67 A CA 2.754 54.623 52.037 -0.279 0.000 0.710 67 A CB -0.348 18.305 19.000 -0.578 0.000 0.780 67 A HN -0.019 7.798 8.150 -0.556 0.000 0.473 68 T N -4.165 110.284 114.554 -0.175 0.000 2.937 68 T HA -0.178 4.247 4.350 0.125 0.000 0.260 68 T C 1.101 175.801 174.700 -0.000 0.000 1.051 68 T CA 2.453 64.560 62.100 0.012 0.000 1.141 68 T CB -0.133 68.778 68.868 0.072 0.000 0.879 68 T HN -0.071 7.889 8.240 -0.315 0.091 0.459 69 E N 0.376 120.544 120.200 -0.054 0.000 2.251 69 E HA 0.080 4.424 4.350 -0.010 0.000 0.194 69 E C 1.123 177.702 176.600 -0.036 0.000 0.964 69 E CA 1.355 57.736 56.400 -0.033 0.000 0.868 69 E CB 0.877 30.555 29.700 -0.037 0.000 0.828 69 E HN -0.578 7.623 8.360 -0.113 0.091 0.481 70 Q N -1.041 118.727 119.800 -0.053 0.000 2.296 70 Q HA 0.288 4.603 4.340 -0.042 0.000 0.273 70 Q C 0.912 176.874 176.000 -0.063 0.000 0.900 70 Q CA -1.491 54.284 55.803 -0.047 0.000 0.993 70 Q CB -1.423 27.298 28.738 -0.028 0.000 1.132 70 Q HN 0.288 8.511 8.270 -0.078 0.000 0.439 71 T N -2.676 111.846 114.554 -0.053 0.000 2.680 71 T HA -0.477 3.944 4.350 -0.061 -0.108 0.268 71 T C 1.487 176.134 174.700 -0.089 0.000 1.033 71 T CA 3.636 65.702 62.100 -0.055 0.000 1.152 71 T CB -0.271 68.585 68.868 -0.020 0.000 0.859 71 T HN -0.224 7.897 8.240 -0.038 0.096 0.452 72 D N 2.052 122.402 120.400 -0.085 0.000 2.149 72 D HA -0.296 4.285 4.640 -0.098 0.000 0.194 72 D C 2.400 178.598 176.300 -0.169 0.000 1.001 72 D CA 3.537 57.472 54.000 -0.107 0.000 0.849 72 D CB -0.501 40.247 40.800 -0.087 0.000 0.939 72 D HN 0.252 8.576 8.370 -0.065 0.007 0.449 73 L N -1.702 119.410 121.223 -0.186 0.000 2.072 73 L HA -0.307 3.825 4.340 -0.348 0.000 0.205 73 L C 1.748 178.492 176.870 -0.211 0.000 1.079 73 L CA 2.404 57.092 54.840 -0.254 0.000 0.752 73 L CB -0.277 41.589 42.059 -0.320 0.000 0.906 73 L HN -0.128 7.905 8.230 -0.146 0.110 0.436 74 A N -0.600 122.067 122.820 -0.255 0.000 1.859 74 A HA -0.397 3.405 4.320 -0.863 0.000 0.217 74 A C 2.395 179.833 177.584 -0.245 0.000 1.198 74 A CA 3.182 54.965 52.037 -0.423 0.000 0.629 74 A CB -0.959 17.854 19.000 -0.312 0.000 0.830 74 A HN -0.364 7.599 8.150 -0.190 0.073 0.446 75 K N -2.096 118.199 120.400 -0.175 0.000 2.113 75 K HA -0.376 3.885 4.320 -0.098 0.000 0.208 75 K C 2.743 179.231 176.600 -0.186 0.000 1.047 75 K CA 3.301 59.506 56.287 -0.136 0.000 0.928 75 K CB -0.382 32.053 32.500 -0.108 0.000 0.716 75 K HN -0.015 8.141 8.250 -0.156 0.000 0.446 76 R N -0.920 119.395 120.500 -0.310 0.000 2.120 76 R HA -0.213 3.932 4.340 -0.326 0.000 0.234 76 R C 1.098 177.076 176.300 -0.537 0.000 1.123 76 R CA 2.617 58.429 56.100 -0.481 0.000 0.975 76 R CB 0.104 29.968 30.300 -0.726 0.000 0.866 76 R HN -0.701 7.276 8.270 -0.310 0.108 0.446 77 F N -4.254 115.646 119.950 -0.084 0.000 2.684 77 F HA 0.166 4.698 4.527 0.009 0.000 0.298 77 F C -1.606 174.151 175.800 -0.073 0.000 1.120 77 F CA -0.535 57.443 58.000 -0.038 0.000 1.332 77 F CB -0.550 38.471 39.000 0.036 0.000 0.986 77 F HN -0.528 7.465 8.300 -0.264 0.149 0.524 78 D N -1.146 119.263 120.400 0.014 0.000 2.692 78 D HA -0.410 4.216 4.640 -0.022 0.000 0.233 78 D C -0.977 175.332 176.300 0.016 0.000 1.172 78 D CA 1.255 55.259 54.000 0.006 0.000 0.636 78 D CB -0.972 39.843 40.800 0.025 0.000 1.028 78 D HN -0.387 7.757 8.370 -0.059 0.190 0.419 79 V N -0.983 118.912 119.914 -0.032 0.000 2.356 79 V HA -0.093 4.048 4.120 0.036 0.000 0.258 79 V C -0.779 175.352 176.094 0.061 0.000 1.065 79 V CA 0.892 63.183 62.300 -0.014 0.000 0.935 79 V CB -0.206 31.476 31.823 -0.234 0.000 1.061 79 V HN -0.504 7.533 8.190 -0.079 0.106 0.484 80 S N 7.019 122.741 115.700 0.037 0.000 2.668 80 S HA 0.158 4.617 4.470 -0.018 0.000 0.244 80 S C -0.869 173.667 174.600 -0.107 0.000 1.140 80 S CA -0.455 57.731 58.200 -0.023 0.000 1.134 80 S CB 0.032 63.222 63.200 -0.016 0.000 0.954 80 S HN 0.175 8.509 8.310 0.040 0.000 0.490 81 G N -0.133 108.567 108.800 -0.168 0.000 1.930 81 G HA2 -0.024 3.706 3.960 -0.383 0.000 0.286 81 G HA3 -0.024 3.891 3.960 -0.076 0.000 0.286 81 G C -2.670 172.207 174.900 -0.038 0.000 2.113 81 G CA 0.637 45.611 45.100 -0.210 0.000 0.875 81 G HN -0.487 7.777 8.290 -0.042 0.000 0.543 82 Y N -0.109 120.229 120.300 0.063 0.000 2.354 82 Y HA 0.396 5.064 4.550 0.058 -0.083 0.322 82 Y C -0.958 174.985 175.900 0.071 0.000 1.253 82 Y CA -4.911 53.213 58.100 0.039 0.000 1.272 82 Y CB -0.284 38.149 38.460 -0.046 0.000 1.255 82 Y HN -0.270 7.470 8.280 -0.901 0.000 0.500 83 P HA 0.251 4.961 4.420 0.230 -0.151 0.272 83 P C -0.905 176.511 177.300 0.194 0.000 1.223 83 P CA -0.662 62.552 63.100 0.189 0.000 0.784 83 P CB 1.009 32.750 31.700 0.070 0.000 0.923 84 T N 3.130 117.809 114.554 0.208 0.000 3.008 84 T HA 0.329 4.795 4.350 0.193 0.000 0.328 84 T C -1.406 173.418 174.700 0.207 0.000 1.020 84 T CA -0.675 61.574 62.100 0.248 0.000 1.043 84 T CB 1.604 70.685 68.868 0.354 0.000 1.010 84 T HN 0.012 8.358 8.240 0.176 0.000 0.466 85 L N 6.207 127.470 121.223 0.067 0.000 2.360 85 L HA 0.840 5.300 4.340 -0.130 -0.198 0.271 85 L C -0.504 176.422 176.870 0.094 0.000 1.057 85 L CA -0.625 54.166 54.840 -0.082 0.000 0.803 85 L CB 1.866 43.636 42.059 -0.482 0.000 1.207 85 L HN 0.485 8.765 8.230 0.083 0.000 0.445 86 K N -0.704 119.752 120.400 0.093 0.000 2.561 86 K HA 0.372 4.897 4.320 0.203 -0.083 0.254 86 K C -1.694 174.997 176.600 0.152 0.000 0.942 86 K CA -0.564 55.804 56.287 0.135 0.000 0.818 86 K CB 4.560 37.086 32.500 0.044 0.000 1.306 86 K HN 0.709 8.969 8.250 0.017 0.000 0.435 87 I N 1.952 122.611 120.570 0.149 0.000 2.581 87 I HA 0.056 4.408 4.170 0.303 0.000 0.288 87 I C -1.278 174.849 176.117 0.015 0.000 1.047 87 I CA 0.490 61.924 61.300 0.222 0.000 1.374 87 I CB 1.334 39.515 38.000 0.302 0.000 1.423 87 I HN 0.303 8.629 8.210 0.193 0.000 0.549 88 F N 4.454 124.511 119.950 0.179 0.000 2.539 88 F HA 0.480 5.272 4.527 0.218 -0.134 0.318 88 F C -1.447 174.457 175.800 0.173 0.000 1.135 88 F CA -1.584 56.512 58.000 0.161 0.000 0.915 88 F CB 3.621 42.637 39.000 0.026 0.000 1.176 88 F HN 0.855 9.401 8.300 0.409 0.000 0.440 89 R N 3.574 124.300 120.500 0.377 0.000 2.320 89 R HA 0.572 5.186 4.340 0.208 -0.150 0.319 89 R C -0.200 176.235 176.300 0.225 0.000 0.969 89 R CA -1.160 55.105 56.100 0.275 0.000 0.857 89 R CB 1.068 31.537 30.300 0.282 0.000 1.160 89 R HN 0.436 8.870 8.270 0.400 0.077 0.491 90 K N 2.414 122.910 120.400 0.160 0.000 2.975 90 K HA -0.360 4.014 4.320 0.091 0.000 0.257 90 K C -0.749 175.936 176.600 0.142 0.000 1.005 90 K CA 0.969 57.328 56.287 0.121 0.000 0.738 90 K CB -1.946 30.613 32.500 0.098 0.000 1.236 90 K HN 0.199 8.534 8.250 0.141 0.000 0.483 91 G N -5.875 103.044 108.800 0.199 0.000 2.167 91 G HA2 -0.361 3.775 3.960 0.293 0.000 0.194 91 G HA3 -0.361 3.703 3.960 0.173 0.000 0.194 91 G C -1.395 173.643 174.900 0.231 0.000 1.027 91 G CA -0.015 45.224 45.100 0.232 0.000 0.717 91 G HN 0.106 8.509 8.290 0.233 0.026 0.501 92 R N -0.804 119.832 120.500 0.226 0.000 2.472 92 R HA 0.423 4.723 4.340 -0.066 0.000 0.294 92 R C -2.178 173.914 176.300 -0.347 0.000 1.243 92 R CA -3.664 52.430 56.100 -0.010 0.000 1.023 92 R CB 2.098 32.492 30.300 0.157 0.000 1.157 92 R HN -0.170 8.281 8.270 0.301 -0.001 0.530 93 P HA 0.595 4.229 4.420 -1.667 -0.214 0.271 93 P C -1.132 175.585 177.300 -0.973 0.000 1.216 93 P CA -0.536 61.972 63.100 -0.986 0.000 0.776 93 P CB 0.685 32.104 31.700 -0.469 0.000 0.881 94 F N 1.545 121.302 119.950 -0.322 0.000 2.617 94 F HA 0.137 4.632 4.527 -0.054 0.000 0.325 94 F C -1.215 174.563 175.800 -0.036 0.000 1.179 94 F CA -0.752 57.188 58.000 -0.100 0.000 0.965 94 F CB 3.609 42.586 39.000 -0.038 0.000 1.232 94 F HN 0.695 8.648 8.300 -0.445 0.080 0.461 95 D N 5.265 125.756 120.400 0.152 0.000 2.661 95 D HA -0.281 4.440 4.640 0.134 0.000 0.244 95 D C -0.890 175.514 176.300 0.175 0.000 1.196 95 D CA 1.521 55.607 54.000 0.144 0.000 0.881 95 D CB -0.553 40.316 40.800 0.115 0.000 1.141 95 D HN 0.285 8.731 8.370 0.127 0.000 0.530 96 Y N 7.845 128.180 120.300 0.058 0.000 2.537 96 Y HA -0.249 4.335 4.550 0.056 0.000 0.339 96 Y C -1.413 174.434 175.900 -0.089 0.000 1.066 96 Y CA 1.391 59.491 58.100 0.001 0.000 1.357 96 Y CB 0.324 38.778 38.460 -0.010 0.000 1.175 96 Y HN -0.443 8.008 8.280 0.284 0.000 0.525 97 N N 8.987 127.294 118.700 -0.655 0.000 2.442 97 N HA 0.260 4.801 4.740 -0.331 0.000 0.274 97 N C -1.511 173.443 175.510 -0.926 0.000 1.002 97 N CA -0.993 51.743 53.050 -0.522 0.000 0.910 97 N CB 2.017 40.407 38.487 -0.162 0.000 1.244 97 N HN -0.233 7.775 8.380 -0.621 0.000 0.492 98 G N 1.265 109.618 108.800 -0.744 0.000 2.336 98 G HA2 -0.014 3.786 3.960 -0.267 0.000 0.286 98 G HA3 -0.014 3.345 3.960 -1.001 0.000 0.286 98 G C -3.264 171.524 174.900 -0.187 0.000 1.269 98 G CA 0.001 44.765 45.100 -0.560 0.000 0.873 98 G HN -0.219 7.801 8.290 -0.451 0.000 0.494 99 P HA 0.115 4.563 4.420 0.048 0.000 0.271 99 P C -0.488 176.895 177.300 0.137 0.000 1.216 99 P CA -0.480 62.658 63.100 0.064 0.000 0.771 99 P CB 1.007 32.762 31.700 0.092 0.000 0.864 100 R N 0.098 120.660 120.500 0.103 0.000 2.586 100 R HA 0.171 4.583 4.340 0.120 0.000 0.306 100 R C -1.197 175.130 176.300 0.046 0.000 1.079 100 R CA -0.362 55.791 56.100 0.089 0.000 1.083 100 R CB 0.080 30.417 30.300 0.062 0.000 1.306 100 R HN 0.216 8.529 8.270 0.072 0.000 0.567 101 E N -2.396 117.832 120.200 0.047 0.000 2.202 101 E HA 0.272 4.732 4.350 -0.033 -0.130 0.272 101 E C -0.130 176.441 176.600 -0.049 0.000 0.951 101 E CA -1.551 54.844 56.400 -0.009 0.000 0.813 101 E CB 2.409 32.117 29.700 0.013 0.000 1.151 101 E HN -0.737 7.575 8.360 0.079 0.096 0.398 102 K N 3.102 123.394 120.400 -0.180 0.000 2.030 102 K HA -0.422 4.035 4.320 -0.149 -0.227 0.222 102 K C 1.775 178.288 176.600 -0.145 0.000 1.056 102 K CA 3.725 59.865 56.287 -0.244 0.000 0.957 102 K CB 0.056 32.280 32.500 -0.460 0.000 0.727 102 K HN -0.143 8.256 8.250 -0.204 -0.271 0.452 103 Y N -2.652 117.662 120.300 0.022 0.000 2.049 103 Y HA -0.312 4.249 4.550 0.018 0.000 0.277 103 Y C 2.469 178.401 175.900 0.052 0.000 1.143 103 Y CA 2.409 60.526 58.100 0.028 0.000 1.115 103 Y CB -1.244 37.230 38.460 0.023 0.000 0.975 103 Y HN -0.105 7.758 8.280 -0.695 0.000 0.487 104 G N -0.923 108.015 108.800 0.229 0.000 2.672 104 G HA2 -0.499 3.571 3.960 0.183 0.000 0.218 104 G HA3 -0.499 3.557 3.960 0.160 0.000 0.218 104 G C 1.377 176.400 174.900 0.206 0.000 1.238 104 G CA 2.044 47.255 45.100 0.186 0.000 0.791 104 G HN -0.167 8.268 8.290 0.242 0.000 0.606 105 I N 2.129 122.812 120.570 0.187 0.000 2.121 105 I HA -0.539 3.855 4.170 0.372 0.000 0.243 105 I C 2.492 178.743 176.117 0.224 0.000 1.047 105 I CA 3.719 65.158 61.300 0.231 0.000 1.308 105 I CB -0.309 37.754 38.000 0.104 0.000 1.015 105 I HN 0.177 8.472 8.210 0.141 0.000 0.410 106 V N -0.741 119.255 119.914 0.137 0.000 2.233 106 V HA -0.644 3.525 4.120 0.081 0.000 0.247 106 V C 1.479 177.652 176.094 0.132 0.000 1.050 106 V CA 5.507 67.872 62.300 0.108 0.000 1.010 106 V CB -0.336 31.537 31.823 0.083 0.000 0.637 106 V HN -0.752 7.506 8.190 0.111 -0.001 0.444 107 D N -0.878 119.608 120.400 0.143 0.000 2.133 107 D HA -0.422 4.262 4.640 0.072 0.000 0.195 107 D C 1.935 178.307 176.300 0.120 0.000 0.997 107 D CA 3.741 57.808 54.000 0.112 0.000 0.840 107 D CB 0.247 41.114 40.800 0.112 0.000 0.947 107 D HN -0.314 8.151 8.370 0.158 0.000 0.452 108 Y N 1.030 121.369 120.300 0.065 0.000 2.060 108 Y HA -0.448 4.107 4.550 0.008 0.000 0.276 108 Y C 1.929 177.862 175.900 0.055 0.000 1.127 108 Y CA 3.463 61.590 58.100 0.045 0.000 1.104 108 Y CB 0.253 38.747 38.460 0.056 0.000 0.983 108 Y HN 0.090 8.556 8.280 0.319 0.006 0.483 109 M N -2.334 117.484 119.600 0.363 0.000 2.153 109 M HA -0.529 4.129 4.480 0.297 0.000 0.253 109 M C 2.550 178.872 176.300 0.037 0.000 1.081 109 M CA 2.813 58.247 55.300 0.224 0.000 1.076 109 M CB -1.219 31.502 32.600 0.201 0.000 1.350 109 M HN -0.189 8.406 8.290 0.508 0.000 0.401 110 I N -1.560 119.019 120.570 0.015 0.000 2.090 110 I HA -0.439 3.722 4.170 -0.015 0.000 0.236 110 I C 2.135 178.201 176.117 -0.086 0.000 1.064 110 I CA 4.595 65.879 61.300 -0.026 0.000 1.324 110 I CB -0.413 37.581 38.000 -0.010 0.000 1.044 110 I HN -0.276 7.943 8.210 0.058 0.026 0.399 111 E N -0.836 119.280 120.200 -0.140 0.000 2.219 111 E HA -0.463 3.808 4.350 -0.132 0.000 0.198 111 E C 2.313 178.772 176.600 -0.235 0.000 0.998 111 E CA 2.785 59.071 56.400 -0.190 0.000 0.818 111 E CB -1.262 28.293 29.700 -0.243 0.000 0.741 111 E HN -0.334 7.951 8.360 -0.125 0.000 0.477 112 Q N -0.501 119.133 119.800 -0.277 0.000 2.020 112 Q HA -0.211 3.959 4.340 -0.284 0.000 0.198 112 Q C 2.584 178.502 176.000 -0.137 0.000 0.974 112 Q CA 1.804 57.464 55.803 -0.238 0.000 0.829 112 Q CB -0.184 28.444 28.738 -0.184 0.000 0.894 112 Q HN -0.243 7.716 8.270 -0.277 0.145 0.433 113 S N -2.645 113.004 115.700 -0.084 0.000 2.440 113 S HA -0.285 4.157 4.470 -0.045 0.000 0.240 113 S C 0.918 175.480 174.600 -0.063 0.000 1.014 113 S CA 2.004 60.172 58.200 -0.054 0.000 0.980 113 S CB 0.449 63.632 63.200 -0.028 0.000 0.775 113 S HN -0.289 7.977 8.310 -0.073 0.000 0.499 114 G N 0.143 108.895 108.800 -0.080 0.000 2.243 114 G HA2 -0.101 3.809 3.960 -0.083 0.000 0.231 114 G HA3 -0.101 3.825 3.960 -0.057 0.000 0.231 114 G C -0.778 174.082 174.900 -0.066 0.000 2.559 114 G CA -0.249 44.808 45.100 -0.072 0.000 1.110 114 G HN -0.756 7.313 8.290 -0.098 0.162 0.618 115 S N 1.213 116.863 115.700 -0.082 0.000 2.372 115 S HA -0.302 4.129 4.470 -0.065 0.000 0.227 115 S C 0.477 175.046 174.600 -0.052 0.000 1.044 115 S CA 2.178 60.336 58.200 -0.070 0.000 1.050 115 S CB 0.359 63.510 63.200 -0.083 0.000 0.901 115 S HN -0.123 8.125 8.310 -0.103 0.000 0.447 116 G N 0.408 109.178 108.800 -0.051 0.000 3.262 116 G HA2 0.386 4.325 3.960 -0.035 0.000 0.229 116 G HA3 0.386 4.324 3.960 -0.038 0.000 0.229 116 G C -2.947 171.931 174.900 -0.036 0.000 1.280 116 G CA -1.353 43.724 45.100 -0.039 0.000 0.951 116 G HN -0.169 8.083 8.290 -0.059 0.003 0.589 117 P HA 0.052 4.457 4.420 -0.024 0.000 0.268 117 P C -1.156 176.127 177.300 -0.028 0.000 1.282 117 P CA 0.186 63.271 63.100 -0.026 0.000 0.880 117 P CB -0.811 30.876 31.700 -0.021 0.000 0.971 118 S N 3.512 119.193 115.700 -0.030 0.000 2.747 118 S HA 0.214 4.664 4.470 -0.033 0.000 0.300 118 S C -0.671 173.914 174.600 -0.025 0.000 1.121 118 S CA -0.324 57.856 58.200 -0.033 0.000 0.995 118 S CB 1.574 64.748 63.200 -0.044 0.000 1.113 118 S HN -0.092 8.200 8.310 -0.030 0.000 0.547 119 S N 1.062 116.748 115.700 -0.023 0.000 2.568 119 S HA 0.383 4.845 4.470 -0.013 0.000 0.293 119 S C -0.148 174.444 174.600 -0.013 0.000 1.089 119 S CA -0.254 57.937 58.200 -0.015 0.000 0.945 119 S CB 0.997 64.190 63.200 -0.012 0.000 1.077 119 S HN 0.033 8.326 8.310 -0.027 0.000 0.485 120 G N 0.000 108.796 108.800 -0.006 0.000 5.446 120 G HA2 0.000 nan 3.960 nan 0.000 0.244 120 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 120 G CA 0.000 45.100 45.100 0.000 0.000 0.502 120 G HN 0.000 8.287 8.290 -0.005 0.000 0.925