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 2e9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRSP FKVKVLPTYD ASKVTASGPG LSSYGVPASL PVDFAIDARD DATA SEQUENCE AGEGLLAVQI TDQEGKPKRA IVHDNKDGTY AVTYIPDKTG RYMIGVTYGG DATA SEQUENCE DDIPLSPYRI RATQTGDAS 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N -1.080 114.620 115.700 -0.001 0.000 2.611 2 S HA 0.729 5.199 4.470 -0.001 0.000 0.270 2 S C -1.240 173.359 174.600 -0.001 0.000 1.131 2 S CA -0.410 57.790 58.200 -0.001 0.000 0.826 2 S CB 1.876 65.076 63.200 0.000 0.000 1.095 2 S HN 1.163 9.473 8.310 -0.001 0.000 0.461 3 S N 0.255 115.955 115.700 -0.001 0.000 2.615 3 S HA 0.325 4.795 4.470 -0.001 0.000 0.268 3 S C -0.585 174.014 174.600 -0.002 0.000 1.146 3 S CA -0.551 57.648 58.200 -0.001 0.000 0.818 3 S CB 1.349 64.548 63.200 -0.002 0.000 1.111 3 S HN 0.297 8.607 8.310 -0.001 0.000 0.465 4 G N 0.562 109.361 108.800 -0.002 0.000 1.876 4 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.059 4 G HA3 -0.048 3.910 3.960 -0.002 0.000 0.059 4 G C -0.590 174.308 174.900 -0.003 0.000 0.755 4 G CA 0.015 45.113 45.100 -0.003 0.000 1.092 4 G HN 0.095 8.384 8.290 -0.002 0.000 0.322 5 S N 1.730 117.429 115.700 -0.002 0.000 3.631 5 S HA -0.222 4.247 4.470 -0.002 0.000 0.366 5 S C -1.024 173.574 174.600 -0.004 0.000 0.993 5 S CA 0.070 58.269 58.200 -0.003 0.000 1.167 5 S CB 0.172 63.370 63.200 -0.003 0.000 0.909 5 S HN 0.167 8.476 8.310 -0.002 0.000 0.478 6 S N -0.488 115.210 115.700 -0.004 0.000 2.651 6 S HA 0.143 4.610 4.470 -0.006 0.000 0.291 6 S C 0.592 175.189 174.600 -0.005 0.000 1.141 6 S CA 0.203 58.401 58.200 -0.005 0.000 1.027 6 S CB 0.747 63.945 63.200 -0.005 0.000 1.043 6 S HN -0.247 8.061 8.310 -0.003 0.000 0.530 7 G N 1.375 110.172 108.800 -0.005 0.000 3.338 7 G HA2 -0.069 3.888 3.960 -0.004 0.000 0.686 7 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.686 7 G C -1.500 173.396 174.900 -0.006 0.000 1.053 7 G CA -0.305 44.793 45.100 -0.005 0.000 0.852 7 G HN 0.094 8.381 8.290 -0.006 0.000 0.545 8 R N 0.518 121.013 120.500 -0.007 0.000 2.922 8 R HA 0.449 4.780 4.340 -0.014 0.000 0.256 8 R C -1.280 175.013 176.300 -0.010 0.000 1.138 8 R CA -0.838 55.254 56.100 -0.014 0.000 0.995 8 R CB 1.956 32.242 30.300 -0.022 0.000 1.226 8 R HN 0.263 8.530 8.270 -0.005 0.000 0.481 9 S N -0.836 114.850 115.700 -0.024 0.000 2.562 9 S HA 0.385 4.858 4.470 0.006 0.000 0.274 9 S C -1.898 172.657 174.600 -0.075 0.000 1.160 9 S CA -1.666 56.525 58.200 -0.014 0.000 0.933 9 S CB 2.396 65.603 63.200 0.011 0.000 1.100 9 S HN -0.016 8.271 8.310 -0.039 0.000 0.468 10 P HA -0.061 4.128 4.420 -0.384 0.000 0.221 10 P C -1.275 175.555 177.300 -0.784 0.000 1.150 10 P CA 0.623 63.527 63.100 -0.326 0.000 0.800 10 P CB 0.331 32.007 31.700 -0.039 0.000 0.787 11 F N -2.007 117.946 119.950 0.006 0.000 2.689 11 F HA 0.124 4.655 4.527 0.007 0.000 0.332 11 F C -1.431 174.374 175.800 0.008 0.000 1.209 11 F CA -0.112 57.892 58.000 0.007 0.000 1.028 11 F CB 1.376 40.380 39.000 0.006 0.000 1.291 11 F HN -0.569 7.776 8.300 0.127 0.031 0.500 12 K N 5.581 126.064 120.400 0.138 0.000 2.570 12 K HA 0.214 4.597 4.320 0.105 0.000 0.256 12 K C -1.738 174.903 176.600 0.068 0.000 0.939 12 K CA -0.318 56.024 56.287 0.092 0.000 0.833 12 K CB 2.590 35.125 32.500 0.059 0.000 1.318 12 K HN -0.014 8.298 8.250 0.104 0.000 0.433 13 V N 0.834 120.786 119.914 0.064 0.000 3.295 13 V HA 0.431 4.579 4.120 0.048 0.000 0.308 13 V C -0.673 175.444 176.094 0.038 0.000 1.068 13 V CA -0.121 62.208 62.300 0.049 0.000 1.062 13 V CB 1.013 32.865 31.823 0.047 0.000 1.162 13 V HN -0.139 8.092 8.190 0.068 0.000 0.456 14 K N 1.581 121.999 120.400 0.030 0.000 2.965 14 K HA 0.228 4.564 4.320 0.027 0.000 0.216 14 K C -1.473 175.141 176.600 0.023 0.000 1.164 14 K CA -0.580 55.722 56.287 0.025 0.000 1.153 14 K CB 0.062 32.574 32.500 0.019 0.000 1.045 14 K HN 0.381 8.648 8.250 0.030 0.000 0.460 15 V N -2.488 117.442 119.914 0.027 0.000 3.441 15 V HA 0.218 4.349 4.120 0.017 0.000 0.300 15 V C -0.838 175.268 176.094 0.020 0.000 1.062 15 V CA -1.172 61.142 62.300 0.023 0.000 1.064 15 V CB 0.552 32.391 31.823 0.027 0.000 1.197 15 V HN -0.217 7.915 8.190 0.033 0.078 0.451 16 L N -1.594 119.635 121.223 0.011 0.000 2.350 16 L HA 0.527 4.861 4.340 -0.009 0.000 0.275 16 L C -1.532 175.342 176.870 0.006 0.000 1.099 16 L CA -1.417 53.420 54.840 -0.004 0.000 0.808 16 L CB -1.150 40.898 42.059 -0.019 0.000 1.149 16 L HN -0.094 8.143 8.230 0.011 0.000 0.442 17 P HA 0.210 4.698 4.420 0.113 0.000 0.272 17 P C -1.039 176.275 177.300 0.024 0.000 1.223 17 P CA -0.197 62.929 63.100 0.044 0.000 0.784 17 P CB 0.815 32.519 31.700 0.006 0.000 0.923 18 T N -0.198 114.436 114.554 0.133 0.000 2.904 18 T HA -0.128 4.262 4.350 0.067 0.000 0.267 18 T C 0.057 174.847 174.700 0.150 0.000 1.059 18 T CA 1.419 63.591 62.100 0.120 0.000 1.137 18 T CB -0.056 68.894 68.868 0.137 0.000 0.879 18 T HN 0.276 8.634 8.240 0.196 0.000 0.467 19 Y N -2.635 117.719 120.300 0.090 0.000 2.289 19 Y HA 0.196 4.891 4.550 0.131 -0.066 0.332 19 Y C -1.627 174.335 175.900 0.104 0.000 1.324 19 Y CA -2.474 55.706 58.100 0.133 0.000 1.478 19 Y CB 1.613 40.200 38.460 0.212 0.000 1.378 19 Y HN -0.740 7.827 8.280 0.514 0.021 0.558 20 D N -0.807 119.588 120.400 -0.008 0.000 2.369 20 D HA 0.138 4.548 4.640 -0.384 0.000 0.212 20 D C -0.529 175.794 176.300 0.037 0.000 1.326 20 D CA 0.332 54.247 54.000 -0.141 0.000 0.933 20 D CB 3.007 43.741 40.800 -0.110 0.000 1.516 20 D HN -0.282 8.198 8.370 0.307 0.074 0.557 21 A N 4.514 127.408 122.820 0.123 0.000 1.892 21 A HA -0.369 4.052 4.320 0.169 0.000 0.218 21 A C 1.133 178.741 177.584 0.040 0.000 1.188 21 A CA 3.427 55.552 52.037 0.146 0.000 0.631 21 A CB -0.022 19.097 19.000 0.198 0.000 0.822 21 A HN 0.456 8.659 8.150 0.089 0.000 0.447 22 S N -4.261 111.450 115.700 0.018 0.000 2.407 22 S HA -0.300 4.180 4.470 0.017 0.000 0.235 22 S C 0.975 175.571 174.600 -0.007 0.000 1.036 22 S CA 2.315 60.518 58.200 0.005 0.000 1.013 22 S CB -0.607 62.588 63.200 -0.009 0.000 0.820 22 S HN 0.066 8.383 8.310 0.011 0.000 0.476 23 K N 0.646 121.033 120.400 -0.022 0.000 2.745 23 K HA 0.136 4.444 4.320 -0.019 0.000 0.223 23 K C -1.899 174.664 176.600 -0.061 0.000 1.057 23 K CA -0.653 55.615 56.287 -0.032 0.000 1.217 23 K CB -0.161 32.321 32.500 -0.029 0.000 0.993 23 K HN -0.499 7.589 8.250 -0.023 0.148 0.478 24 V N -0.620 119.258 119.914 -0.059 0.000 2.495 24 V HA 0.055 4.098 4.120 -0.128 0.000 0.298 24 V C -1.136 174.951 176.094 -0.012 0.000 1.031 24 V CA -0.671 61.575 62.300 -0.090 0.000 0.871 24 V CB 1.745 33.481 31.823 -0.145 0.000 0.988 24 V HN -0.169 7.827 8.190 -0.028 0.177 0.432 25 T N 2.456 117.011 114.554 0.002 0.000 2.896 25 T HA 0.328 4.714 4.350 0.060 0.000 0.297 25 T C -1.785 172.944 174.700 0.048 0.000 1.108 25 T CA -2.234 59.890 62.100 0.039 0.000 1.004 25 T CB 3.029 71.921 68.868 0.039 0.000 1.159 25 T HN -0.365 7.867 8.240 -0.014 0.000 0.499 26 A N 1.319 124.166 122.820 0.044 0.000 2.475 26 A HA 0.847 5.383 4.320 0.100 -0.156 0.301 26 A C -2.013 175.599 177.584 0.047 0.000 1.059 26 A CA -1.034 51.027 52.037 0.039 0.000 0.710 26 A CB 2.842 21.784 19.000 -0.098 0.000 1.288 26 A HN 0.399 8.587 8.150 0.064 0.000 0.408 27 S N 0.232 115.988 115.700 0.094 0.000 2.556 27 S HA 0.441 4.956 4.470 0.075 0.000 0.271 27 S C -1.856 172.821 174.600 0.129 0.000 1.135 27 S CA -0.505 57.749 58.200 0.090 0.000 0.858 27 S CB 2.361 65.604 63.200 0.072 0.000 1.114 27 S HN 0.724 9.120 8.310 0.143 0.000 0.468 28 G N 0.798 109.667 108.800 0.114 0.000 2.357 28 G HA2 -0.130 3.882 3.960 0.087 0.000 0.289 28 G HA3 -0.130 3.931 3.960 0.169 0.000 0.289 28 G C -2.281 172.695 174.900 0.127 0.000 1.302 28 G CA -0.077 45.098 45.100 0.125 0.000 0.936 28 G HN -0.134 8.212 8.290 0.093 0.000 0.513 29 P HA -0.029 4.452 4.420 0.102 0.000 0.217 29 P C 1.204 178.611 177.300 0.177 0.000 1.151 29 P CA 1.538 64.707 63.100 0.115 0.000 0.828 29 P CB 0.311 32.052 31.700 0.067 0.000 0.788 30 G N -2.005 106.959 108.800 0.273 0.000 2.485 30 G HA2 -0.225 4.050 3.960 0.525 0.000 0.221 30 G HA3 -0.225 4.194 3.960 0.765 0.000 0.221 30 G C -0.316 174.743 174.900 0.266 0.000 1.115 30 G CA 1.807 47.198 45.100 0.484 0.000 0.751 30 G HN 0.040 8.493 8.290 0.271 0.000 0.567 31 L N -3.774 117.521 121.223 0.119 0.000 3.168 31 L HA 0.213 4.567 4.340 0.023 0.000 0.277 31 L C -1.118 175.821 176.870 0.115 0.000 1.245 31 L CA -1.732 53.129 54.840 0.034 0.000 1.035 31 L CB -0.433 41.555 42.059 -0.119 0.000 1.399 31 L HN -0.892 7.392 8.230 0.155 0.039 0.580 32 S N 1.342 117.125 115.700 0.138 0.000 2.525 32 S HA -0.088 4.460 4.470 0.130 0.000 0.285 32 S C 0.772 175.467 174.600 0.158 0.000 1.283 32 S CA 0.980 59.270 58.200 0.149 0.000 1.072 32 S CB 1.058 64.358 63.200 0.167 0.000 0.867 32 S HN -0.310 7.902 8.310 0.154 0.191 0.492 33 S N 7.301 123.089 115.700 0.146 0.000 2.406 33 S HA -0.199 4.332 4.470 0.102 0.000 0.228 33 S C 1.336 176.015 174.600 0.132 0.000 1.020 33 S CA 1.876 60.148 58.200 0.119 0.000 0.965 33 S CB 0.082 63.337 63.200 0.091 0.000 0.798 33 S HN 0.302 8.694 8.310 0.137 0.000 0.488 34 Y N 3.272 123.598 120.300 0.043 0.000 2.274 34 Y HA -0.270 4.299 4.550 0.032 0.000 0.290 34 Y C -0.610 175.316 175.900 0.043 0.000 1.145 34 Y CA 0.615 58.738 58.100 0.037 0.000 1.203 34 Y CB 0.724 39.203 38.460 0.032 0.000 0.984 34 Y HN -0.488 7.946 8.280 0.288 0.019 0.533 35 G N -2.985 105.913 108.800 0.164 0.000 2.317 35 G HA2 -0.166 3.823 3.960 0.049 0.000 0.445 35 G HA3 -0.166 3.711 3.960 -0.139 0.000 0.445 35 G C -2.630 172.398 174.900 0.213 0.000 1.486 35 G CA -0.715 44.424 45.100 0.064 0.000 0.991 35 G HN -0.895 7.540 8.290 0.283 0.024 0.660 36 V N -5.024 114.977 119.914 0.146 0.000 2.823 36 V HA 0.665 4.877 4.120 0.153 0.000 0.312 36 V C -2.258 173.894 176.094 0.098 0.000 1.072 36 V CA -4.639 57.743 62.300 0.137 0.000 0.937 36 V CB 2.000 33.907 31.823 0.141 0.000 1.013 36 V HN -0.054 8.203 8.190 0.112 0.000 0.430 37 P HA 0.144 4.599 4.420 0.059 0.000 0.271 37 P C -0.931 176.385 177.300 0.027 0.000 1.233 37 P CA -0.931 62.196 63.100 0.045 0.000 0.764 37 P CB -0.337 31.377 31.700 0.024 0.000 0.825 38 A N 5.018 127.867 122.820 0.048 0.000 2.440 38 A HA -0.186 4.176 4.320 0.069 0.000 0.251 38 A C 0.288 177.892 177.584 0.032 0.000 1.089 38 A CA -0.013 52.059 52.037 0.059 0.000 0.779 38 A CB 0.181 19.232 19.000 0.084 0.000 1.022 38 A HN -0.321 7.862 8.150 0.054 0.000 0.492 39 S N -0.158 115.558 115.700 0.027 0.000 3.586 39 S HA -0.354 4.184 4.470 0.018 -0.058 0.309 39 S C -0.890 173.698 174.600 -0.021 0.000 1.195 39 S CA 1.128 59.335 58.200 0.012 0.000 0.895 39 S CB -0.208 63.006 63.200 0.024 0.000 0.983 39 S HN 0.210 8.545 8.310 0.042 0.000 0.563 40 L N 0.770 121.959 121.223 -0.055 0.000 2.365 40 L HA 0.447 4.752 4.340 -0.058 0.000 0.273 40 L C -2.174 174.602 176.870 -0.156 0.000 1.000 40 L CA -2.820 51.972 54.840 -0.080 0.000 0.819 40 L CB 2.263 44.286 42.059 -0.060 0.000 1.284 40 L HN -0.812 7.349 8.230 -0.063 0.031 0.418 41 P HA -0.006 4.290 4.420 -0.208 0.000 0.267 41 P C -1.694 175.479 177.300 -0.211 0.000 1.328 41 P CA -0.599 62.399 63.100 -0.170 0.000 0.990 41 P CB -0.713 30.930 31.700 -0.095 0.000 1.168 42 V N 5.479 125.167 119.914 -0.377 0.000 2.667 42 V HA 0.278 4.291 4.120 -0.179 0.000 0.308 42 V C -2.566 173.379 176.094 -0.249 0.000 1.048 42 V CA -2.814 59.295 62.300 -0.317 0.000 0.928 42 V CB 3.696 35.303 31.823 -0.361 0.000 1.004 42 V HN -0.218 7.630 8.190 -0.570 0.000 0.444 43 D N 4.001 124.354 120.400 -0.079 0.000 2.857 43 D HA 0.715 5.504 4.640 -0.043 -0.175 0.227 43 D C -0.831 175.480 176.300 0.019 0.000 1.192 43 D CA -1.342 52.614 54.000 -0.072 0.000 0.857 43 D CB 3.411 44.117 40.800 -0.157 0.000 1.645 43 D HN -0.373 7.962 8.370 -0.059 0.000 0.482 44 F N -2.729 117.264 119.950 0.072 0.000 2.525 44 F HA 0.383 4.931 4.527 0.034 0.000 0.346 44 F C -2.090 173.732 175.800 0.037 0.000 1.072 44 F CA -2.406 55.621 58.000 0.046 0.000 1.033 44 F CB 2.232 41.253 39.000 0.035 0.000 1.324 44 F HN -0.213 7.604 8.300 -0.806 0.000 0.491 45 A N -2.490 120.487 122.820 0.261 0.000 2.355 45 A HA 0.663 5.147 4.320 0.072 -0.121 0.317 45 A C -2.052 175.669 177.584 0.228 0.000 1.094 45 A CA -1.864 50.264 52.037 0.152 0.000 0.764 45 A CB 3.072 22.118 19.000 0.076 0.000 1.230 45 A HN 0.731 9.076 8.150 0.325 0.000 0.448 46 I N 3.379 124.075 120.570 0.209 0.000 2.371 46 I HA 0.344 4.770 4.170 0.191 -0.141 0.282 46 I C -1.254 174.949 176.117 0.144 0.000 1.031 46 I CA -0.972 60.459 61.300 0.218 0.000 1.180 46 I CB 1.069 39.260 38.000 0.319 0.000 1.336 46 I HN 0.342 8.560 8.210 0.171 0.094 0.467 47 D N 8.559 129.011 120.400 0.086 0.000 2.329 47 D HA 0.237 4.894 4.640 0.028 0.000 0.232 47 D C -1.093 175.224 176.300 0.027 0.000 1.088 47 D CA -0.464 53.562 54.000 0.042 0.000 0.835 47 D CB 0.684 41.500 40.800 0.028 0.000 1.078 47 D HN 0.301 8.723 8.370 0.086 0.000 0.495 48 A N 4.610 127.442 122.820 0.020 0.000 2.288 48 A HA 0.472 4.774 4.320 -0.031 0.000 0.320 48 A C -1.303 176.280 177.584 -0.001 0.000 1.217 48 A CA -1.168 50.863 52.037 -0.011 0.000 0.840 48 A CB 1.401 20.382 19.000 -0.032 0.000 1.179 48 A HN -0.572 7.594 8.150 0.026 0.000 0.504 49 R N 3.557 124.054 120.500 -0.006 0.000 2.072 49 R HA 0.095 4.438 4.340 0.005 0.000 0.214 49 R C 0.682 176.987 176.300 0.008 0.000 1.168 49 R CA 1.646 57.748 56.100 0.002 0.000 1.020 49 R CB 0.742 31.042 30.300 0.001 0.000 0.914 49 R HN 0.521 8.782 8.270 -0.015 0.000 0.449 50 D N -2.434 117.967 120.400 0.002 0.000 2.535 50 D HA 0.159 4.812 4.640 0.021 0.000 0.229 50 D C -0.239 176.069 176.300 0.012 0.000 1.238 50 D CA -0.356 53.650 54.000 0.010 0.000 0.824 50 D CB 0.918 41.720 40.800 0.003 0.000 1.045 50 D HN -0.008 8.358 8.370 -0.008 0.000 0.500 51 A N -1.039 121.778 122.820 -0.005 0.000 2.123 51 A HA 0.033 4.495 4.320 -0.003 -0.144 0.214 51 A C -0.166 177.488 177.584 0.117 0.000 1.152 51 A CA 0.955 52.979 52.037 -0.021 0.000 0.728 51 A CB 0.572 19.443 19.000 -0.215 0.000 0.814 51 A HN -0.111 7.965 8.150 -0.016 0.065 0.464 52 G N -1.712 107.165 108.800 0.129 0.000 2.574 52 G HA2 -0.421 3.633 3.960 0.158 0.000 0.286 52 G HA3 -0.421 3.680 3.960 0.235 0.000 0.286 52 G C -1.047 174.055 174.900 0.337 0.000 1.212 52 G CA 0.335 45.562 45.100 0.211 0.000 0.979 52 G HN -0.218 8.079 8.290 0.077 0.039 0.557 53 E N 3.291 123.711 120.200 0.368 0.000 2.187 53 E HA 0.196 4.852 4.350 0.510 0.000 0.268 53 E C -1.275 175.430 176.600 0.174 0.000 0.896 53 E CA -1.169 55.439 56.400 0.347 0.000 0.766 53 E CB 2.043 31.849 29.700 0.177 0.000 1.142 53 E HN 0.091 8.639 8.360 0.314 0.000 0.408 54 G N 3.098 111.708 108.800 -0.317 0.000 2.768 54 G HA2 -0.018 3.507 3.960 -0.724 0.000 0.297 54 G HA3 -0.018 3.220 3.960 -1.203 0.000 0.297 54 G C -2.035 172.068 174.900 -1.329 0.000 1.430 54 G CA -0.482 43.987 45.100 -1.051 0.000 1.030 54 G HN -0.327 7.813 8.290 -0.249 0.000 0.553 55 L N 1.643 122.411 121.223 -0.759 0.000 2.780 55 L HA -0.206 3.865 4.340 -0.448 0.000 0.275 55 L C -0.953 175.581 176.870 -0.559 0.000 1.153 55 L CA 0.820 55.343 54.840 -0.529 0.000 0.993 55 L CB 0.431 42.291 42.059 -0.332 0.000 1.319 55 L HN 0.184 8.033 8.230 -0.636 0.000 0.479 56 L N 7.199 128.116 121.223 -0.510 0.000 2.350 56 L HA 0.825 5.244 4.340 -0.220 -0.211 0.275 56 L C -0.698 176.082 176.870 -0.150 0.000 1.099 56 L CA -0.654 54.010 54.840 -0.294 0.000 0.808 56 L CB 1.804 43.690 42.059 -0.289 0.000 1.149 56 L HN -0.240 7.686 8.230 -0.506 0.000 0.442 57 A N 6.309 129.096 122.820 -0.055 0.000 2.547 57 A HA 0.324 4.625 4.320 -0.032 0.000 0.297 57 A C -3.231 174.366 177.584 0.023 0.000 1.056 57 A CA -0.281 51.742 52.037 -0.024 0.000 0.688 57 A CB 3.126 22.105 19.000 -0.035 0.000 1.282 57 A HN 0.299 8.443 8.150 -0.010 0.000 0.400 58 V N 0.800 120.735 119.914 0.035 0.000 2.680 58 V HA 0.325 4.475 4.120 0.049 0.000 0.309 58 V C -1.523 174.592 176.094 0.036 0.000 1.052 58 V CA -1.598 60.736 62.300 0.057 0.000 0.908 58 V CB 3.190 35.087 31.823 0.123 0.000 1.001 58 V HN 0.010 8.213 8.190 0.023 0.000 0.431 59 Q N 8.475 128.289 119.800 0.024 0.000 2.397 59 Q HA 0.254 4.611 4.340 0.027 0.000 0.260 59 Q C -1.759 174.251 176.000 0.018 0.000 1.002 59 Q CA -0.996 54.821 55.803 0.023 0.000 0.716 59 Q CB 1.905 30.656 28.738 0.022 0.000 1.258 59 Q HN 0.022 8.301 8.270 0.015 0.000 0.477 60 I N 8.713 129.298 120.570 0.025 0.000 2.315 60 I HA 0.219 4.399 4.170 0.017 0.000 0.291 60 I C -0.817 175.361 176.117 0.102 0.000 1.006 60 I CA -0.631 60.691 61.300 0.037 0.000 1.265 60 I CB 0.856 38.848 38.000 -0.013 0.000 1.387 60 I HN 0.485 8.716 8.210 0.034 0.000 0.475 61 T N 2.802 117.430 114.554 0.124 0.000 2.930 61 T HA 0.904 5.575 4.350 0.082 -0.272 0.290 61 T C -0.510 174.213 174.700 0.038 0.000 1.052 61 T CA -2.672 59.477 62.100 0.083 0.000 1.017 61 T CB 2.933 71.820 68.868 0.032 0.000 1.137 61 T HN -0.207 8.108 8.240 0.125 0.000 0.511 62 D N -0.761 119.592 120.400 -0.077 0.000 2.494 62 D HA 0.257 4.536 4.640 -0.602 0.000 0.259 62 D C 1.331 177.512 176.300 -0.199 0.000 1.109 62 D CA -2.190 51.637 54.000 -0.289 0.000 1.040 62 D CB 2.931 43.590 40.800 -0.235 0.000 1.175 62 D HN -0.313 8.133 8.370 -0.032 -0.096 0.584 63 Q N -2.489 117.172 119.800 -0.232 0.000 2.217 63 Q HA -0.422 3.845 4.340 -0.120 0.000 0.209 63 Q C 0.508 176.457 176.000 -0.084 0.000 0.988 63 Q CA 2.788 58.509 55.803 -0.136 0.000 0.878 63 Q CB -0.593 28.071 28.738 -0.122 0.000 0.909 63 Q HN 0.430 8.502 8.270 -0.331 0.000 0.424 64 E N -0.747 119.406 120.200 -0.078 0.000 2.250 64 E HA -0.109 4.217 4.350 -0.040 0.000 0.192 64 E C 0.228 176.807 176.600 -0.035 0.000 0.986 64 E CA -0.292 56.080 56.400 -0.047 0.000 0.849 64 E CB 1.063 30.741 29.700 -0.037 0.000 0.797 64 E HN -0.406 8.354 8.360 -0.099 -0.460 0.482 65 G N -0.598 108.178 108.800 -0.040 0.000 2.288 65 G HA2 -0.359 3.627 3.960 -0.019 0.000 0.205 65 G HA3 -0.359 3.592 3.960 -0.015 0.000 0.205 65 G C -0.638 174.259 174.900 -0.005 0.000 1.071 65 G CA -0.201 44.888 45.100 -0.019 0.000 0.788 65 G HN -0.297 7.968 8.290 -0.062 -0.013 0.491 66 K N 0.136 120.535 120.400 -0.002 0.000 2.098 66 K HA 0.537 4.865 4.320 0.013 0.000 0.258 66 K C -1.984 174.639 176.600 0.038 0.000 0.973 66 K CA -3.420 52.877 56.287 0.016 0.000 0.898 66 K CB 1.077 33.587 32.500 0.016 0.000 1.057 66 K HN 0.187 8.822 8.250 -0.017 -0.395 0.447 67 P HA 0.136 4.585 4.420 0.048 0.000 0.271 67 P C -0.708 176.634 177.300 0.069 0.000 1.220 67 P CA -0.210 62.919 63.100 0.048 0.000 0.768 67 P CB 0.497 32.218 31.700 0.034 0.000 0.848 68 K N 3.243 123.695 120.400 0.086 0.000 2.208 68 K HA 0.294 4.681 4.320 0.111 0.000 0.247 68 K C -0.186 176.466 176.600 0.087 0.000 0.953 68 K CA -2.465 53.888 56.287 0.110 0.000 0.837 68 K CB 2.514 35.112 32.500 0.164 0.000 1.131 68 K HN -0.206 8.090 8.250 0.078 0.000 0.431 69 R N 2.658 123.211 120.500 0.088 0.000 2.401 69 R HA -0.069 4.303 4.340 0.054 0.000 0.299 69 R C -1.291 175.062 176.300 0.088 0.000 1.064 69 R CA 0.360 56.502 56.100 0.070 0.000 1.000 69 R CB 0.561 30.896 30.300 0.058 0.000 0.973 69 R HN 0.327 8.656 8.270 0.097 0.000 0.438 70 A N 5.362 128.222 122.820 0.068 0.000 2.353 70 A HA 0.479 5.004 4.320 0.120 -0.133 0.299 70 A C -1.126 176.479 177.584 0.036 0.000 1.089 70 A CA -0.982 51.102 52.037 0.079 0.000 0.736 70 A CB 1.944 20.993 19.000 0.082 0.000 1.195 70 A HN 0.196 8.374 8.150 0.048 0.000 0.447 71 I N 3.018 123.604 120.570 0.027 0.000 2.499 71 I HA 0.142 4.283 4.170 -0.048 0.000 0.296 71 I C -0.869 175.217 176.117 -0.053 0.000 0.992 71 I CA -0.289 60.991 61.300 -0.033 0.000 1.297 71 I CB 1.900 39.871 38.000 -0.048 0.000 1.410 71 I HN 0.260 8.503 8.210 0.056 0.000 0.507 72 V N 5.206 125.054 119.914 -0.111 0.000 2.384 72 V HA 0.133 4.236 4.120 -0.030 0.000 0.287 72 V C -1.701 174.297 176.094 -0.159 0.000 1.020 72 V CA -1.281 60.971 62.300 -0.080 0.000 0.850 72 V CB 0.915 32.708 31.823 -0.050 0.000 0.987 72 V HN 0.152 8.260 8.190 -0.137 0.000 0.436 73 H N 9.190 128.257 119.070 -0.006 0.000 2.511 73 H HA 0.278 4.834 4.556 0.000 0.000 0.328 73 H C -1.689 173.671 175.328 0.053 0.000 1.044 73 H CA -0.758 55.291 56.048 0.002 0.000 1.212 73 H CB 2.342 32.083 29.762 -0.034 0.000 1.428 73 H HN 0.451 8.797 8.280 0.109 0.000 0.483 74 D N 4.572 125.064 120.400 0.155 0.000 2.280 74 D HA 0.185 4.947 4.640 0.204 0.000 0.236 74 D C -0.601 175.741 176.300 0.070 0.000 1.082 74 D CA -0.813 53.269 54.000 0.137 0.000 0.834 74 D CB 1.403 42.269 40.800 0.110 0.000 1.100 74 D HN 0.326 8.762 8.370 0.110 0.000 0.486 75 N N 4.367 123.063 118.700 -0.006 0.000 2.348 75 N HA 0.069 4.801 4.740 -0.012 0.000 0.183 75 N C 0.107 175.575 175.510 -0.070 0.000 1.094 75 N CA 0.374 53.396 53.050 -0.047 0.000 0.885 75 N CB 1.219 39.656 38.487 -0.084 0.000 1.065 75 N HN 0.373 8.724 8.380 -0.048 0.000 0.472 76 K N -3.036 117.299 120.400 -0.108 0.000 3.069 76 K HA -0.302 3.960 4.320 -0.096 0.000 0.267 76 K C -1.357 175.187 176.600 -0.092 0.000 1.082 76 K CA 1.224 57.461 56.287 -0.084 0.000 0.782 76 K CB -2.290 30.197 32.500 -0.023 0.000 1.230 76 K HN -0.073 8.213 8.250 -0.147 -0.125 0.488 77 D N -0.758 119.559 120.400 -0.138 0.000 2.623 77 D HA 0.058 4.656 4.640 -0.070 0.000 0.252 77 D C 0.460 176.688 176.300 -0.121 0.000 1.294 77 D CA -0.158 53.782 54.000 -0.101 0.000 0.824 77 D CB 0.253 41.005 40.800 -0.080 0.000 1.070 77 D HN -0.136 8.087 8.370 -0.200 0.027 0.487 78 G N -2.038 106.659 108.800 -0.172 0.000 2.141 78 G HA2 -0.374 3.518 3.960 -0.113 0.000 0.242 78 G HA3 -0.374 3.537 3.960 -0.081 0.000 0.242 78 G C -1.238 173.537 174.900 -0.209 0.000 0.982 78 G CA 0.208 45.221 45.100 -0.145 0.000 0.662 78 G HN 0.129 8.230 8.290 -0.205 0.065 0.527 79 T N -5.858 108.466 114.554 -0.383 0.000 2.812 79 T HA 0.899 5.323 4.350 -0.177 -0.181 0.294 79 T C -2.167 172.162 174.700 -0.617 0.000 1.159 79 T CA -2.575 59.330 62.100 -0.325 0.000 1.008 79 T CB 2.964 71.756 68.868 -0.126 0.000 1.289 79 T HN -0.789 7.147 8.240 -0.432 0.045 0.514 80 Y N -2.041 118.291 120.300 0.054 0.000 2.433 80 Y HA 0.321 4.898 4.550 0.046 0.000 0.337 80 Y C -1.704 174.199 175.900 0.004 0.000 1.026 80 Y CA -0.871 57.261 58.100 0.052 0.000 1.037 80 Y CB 4.006 42.524 38.460 0.096 0.000 1.245 80 Y HN -0.196 8.146 8.280 0.103 0.000 0.443 81 A N 1.158 124.043 122.820 0.108 0.000 2.325 81 A HA 0.997 5.414 4.320 -0.142 -0.183 0.333 81 A C -2.124 175.382 177.584 -0.130 0.000 1.155 81 A CA -2.773 49.227 52.037 -0.062 0.000 0.814 81 A CB 3.460 22.411 19.000 -0.081 0.000 1.206 81 A HN 0.433 8.678 8.150 0.159 0.000 0.482 82 V N 1.525 121.154 119.914 -0.476 0.000 2.655 82 V HA 0.477 4.668 4.120 -0.142 -0.155 0.301 82 V C -1.075 174.791 176.094 -0.382 0.000 1.082 82 V CA -1.225 60.802 62.300 -0.456 0.000 0.899 82 V CB 3.468 34.905 31.823 -0.643 0.000 1.014 82 V HN -0.184 7.594 8.190 -0.686 0.000 0.429 83 T N 8.944 123.463 114.554 -0.058 0.000 2.867 83 T HA 0.610 5.099 4.350 -0.054 -0.172 0.282 83 T C -1.205 173.562 174.700 0.112 0.000 1.000 83 T CA -1.189 60.911 62.100 0.001 0.000 1.042 83 T CB 1.324 70.212 68.868 0.033 0.000 0.973 83 T HN -0.053 8.204 8.240 0.028 0.000 0.465 84 Y N 2.101 122.396 120.300 -0.009 0.000 2.401 84 Y HA 0.513 5.063 4.550 -0.001 0.000 0.330 84 Y C -2.919 172.964 175.900 -0.028 0.000 1.071 84 Y CA -1.903 56.194 58.100 -0.004 0.000 1.049 84 Y CB 2.715 41.185 38.460 0.017 0.000 1.239 84 Y HN 0.901 9.079 8.280 -0.171 0.000 0.437 85 I N 4.409 124.967 120.570 -0.021 0.000 2.347 85 I HA 0.458 4.488 4.170 -0.233 0.000 0.283 85 I C -1.484 174.650 176.117 0.029 0.000 1.058 85 I CA -3.314 57.937 61.300 -0.083 0.000 1.202 85 I CB 1.076 39.055 38.000 -0.035 0.000 1.386 85 I HN 0.571 8.831 8.210 0.084 0.000 0.475 86 P HA 0.109 4.592 4.420 0.105 0.000 0.267 86 P C -0.698 176.687 177.300 0.142 0.000 1.328 86 P CA -0.372 62.762 63.100 0.056 0.000 0.990 86 P CB -0.548 31.073 31.700 -0.131 0.000 1.168 87 D N 5.255 125.758 120.400 0.172 0.000 2.084 87 D HA -0.264 4.433 4.640 0.094 0.000 0.199 87 D C 0.448 176.844 176.300 0.160 0.000 0.981 87 D CA 3.047 57.126 54.000 0.133 0.000 0.841 87 D CB 0.043 40.905 40.800 0.103 0.000 0.997 87 D HN -0.163 8.321 8.370 0.189 0.000 0.454 88 K N 1.441 121.957 120.400 0.194 0.000 2.219 88 K HA 0.030 4.410 4.320 0.099 0.000 0.280 88 K C -0.134 176.568 176.600 0.171 0.000 1.104 88 K CA -0.595 55.773 56.287 0.136 0.000 0.925 88 K CB -0.644 31.899 32.500 0.070 0.000 1.261 88 K HN -0.161 8.221 8.250 0.220 0.000 0.445 89 T N 6.056 120.711 114.554 0.169 0.000 2.636 89 T HA -0.146 4.458 4.350 0.424 0.000 0.348 89 T C -0.049 174.654 174.700 0.006 0.000 1.076 89 T CA 1.094 63.311 62.100 0.196 0.000 1.064 89 T CB 0.891 69.837 68.868 0.129 0.000 0.995 89 T HN -0.183 8.138 8.240 0.134 0.000 0.547 90 G N 1.946 110.745 108.800 -0.002 0.000 2.343 90 G HA2 -0.139 3.789 3.960 -0.052 0.000 0.465 90 G HA3 -0.139 3.702 3.960 -0.198 0.000 0.465 90 G C -2.184 172.611 174.900 -0.174 0.000 1.282 90 G CA -0.904 44.122 45.100 -0.124 0.000 0.996 90 G HN -0.105 8.263 8.290 0.130 0.000 0.521 91 R N 1.412 121.823 120.500 -0.148 0.000 2.446 91 R HA -0.120 4.352 4.340 -0.001 -0.133 0.325 91 R C -0.705 175.494 176.300 -0.169 0.000 0.997 91 R CA 0.855 56.902 56.100 -0.088 0.000 1.010 91 R CB -0.382 29.882 30.300 -0.061 0.000 0.946 91 R HN 0.286 8.480 8.270 -0.128 0.000 0.422 92 Y N 7.794 128.101 120.300 0.011 0.000 2.328 92 Y HA 0.178 4.919 4.550 -0.005 -0.194 0.337 92 Y C -0.916 174.975 175.900 -0.015 0.000 1.008 92 Y CA -0.587 57.509 58.100 -0.006 0.000 1.129 92 Y CB 2.157 40.609 38.460 -0.014 0.000 1.185 92 Y HN -0.132 8.265 8.280 0.195 0.000 0.476 93 M N 5.633 125.310 119.600 0.129 0.000 2.043 93 M HA 0.668 5.471 4.480 0.088 -0.270 0.322 93 M C -1.466 174.873 176.300 0.064 0.000 0.962 93 M CA -1.364 53.984 55.300 0.080 0.000 0.927 93 M CB 2.324 34.949 32.600 0.042 0.000 1.466 93 M HN -0.297 8.065 8.290 0.120 0.000 0.412 94 I N 5.574 126.173 120.570 0.048 0.000 2.331 94 I HA 0.403 4.771 4.170 -0.027 -0.214 0.292 94 I C -0.564 175.572 176.117 0.031 0.000 0.998 94 I CA -1.585 59.702 61.300 -0.022 0.000 1.267 94 I CB 1.545 39.435 38.000 -0.184 0.000 1.386 94 I HN -0.083 8.178 8.210 0.086 0.000 0.476 95 G N 7.487 116.297 108.800 0.018 0.000 2.955 95 G HA2 0.273 4.281 3.960 0.081 0.000 0.336 95 G HA3 0.273 4.258 3.960 0.041 0.000 0.336 95 G C -1.222 173.695 174.900 0.029 0.000 1.264 95 G CA -0.927 44.199 45.100 0.044 0.000 1.096 95 G HN 0.032 8.325 8.290 0.004 0.000 0.486 96 V N 6.211 126.140 119.914 0.024 0.000 2.775 96 V HA 0.437 4.744 4.120 0.029 -0.170 0.299 96 V C -0.298 175.840 176.094 0.074 0.000 1.062 96 V CA -0.041 62.276 62.300 0.028 0.000 1.063 96 V CB 0.865 32.674 31.823 -0.024 0.000 0.994 96 V HN -0.167 8.048 8.190 0.040 0.000 0.483 97 T N 1.924 116.531 114.554 0.088 0.000 2.923 97 T HA 0.366 4.901 4.350 0.128 -0.109 0.311 97 T C -2.256 172.538 174.700 0.156 0.000 1.183 97 T CA -1.753 60.411 62.100 0.108 0.000 1.020 97 T CB 3.067 71.969 68.868 0.057 0.000 1.165 97 T HN 0.129 8.417 8.240 0.081 0.000 0.482 98 Y N 4.729 125.048 120.300 0.032 0.000 2.329 98 Y HA -0.005 4.668 4.550 -0.049 -0.153 0.328 98 Y C -0.672 175.242 175.900 0.023 0.000 0.992 98 Y CA -0.513 57.598 58.100 0.017 0.000 1.151 98 Y CB 2.858 41.364 38.460 0.077 0.000 1.150 98 Y HN 0.539 8.857 8.280 0.243 0.108 0.450 99 G N 6.390 114.970 108.800 -0.366 0.000 2.314 99 G HA2 -0.353 3.288 3.960 -0.531 0.000 0.292 99 G HA3 -0.353 3.123 3.960 -0.806 0.000 0.292 99 G C 0.127 174.955 174.900 -0.119 0.000 1.059 99 G CA 0.448 45.281 45.100 -0.444 0.000 0.982 99 G HN 0.662 8.521 8.290 -0.577 0.085 0.505 100 G N -1.900 106.857 108.800 -0.073 0.000 2.249 100 G HA2 -0.491 3.460 3.960 -0.015 0.000 0.273 100 G HA3 -0.491 3.463 3.960 -0.009 0.000 0.273 100 G C -1.630 173.311 174.900 0.069 0.000 1.036 100 G CA 0.504 45.603 45.100 -0.003 0.000 0.824 100 G HN -0.095 8.124 8.290 -0.120 0.000 0.504 101 D N -0.844 119.622 120.400 0.109 0.000 2.763 101 D HA 0.261 4.960 4.640 0.098 0.000 0.235 101 D C -1.509 174.869 176.300 0.130 0.000 1.334 101 D CA -0.799 53.282 54.000 0.134 0.000 0.950 101 D CB 3.287 44.207 40.800 0.200 0.000 1.433 101 D HN -0.282 8.048 8.370 0.100 0.100 0.580 102 D N 1.522 121.978 120.400 0.093 0.000 2.382 102 D HA 0.052 4.900 4.640 0.098 -0.149 0.245 102 D C 0.502 176.857 176.300 0.091 0.000 1.120 102 D CA -0.428 53.625 54.000 0.088 0.000 0.890 102 D CB 0.264 41.102 40.800 0.065 0.000 1.201 102 D HN -0.021 8.394 8.370 0.076 0.000 0.433 103 I N -4.609 116.021 120.570 0.101 0.000 2.720 103 I HA 0.367 4.585 4.170 0.080 0.000 0.287 103 I C 0.702 176.860 176.117 0.068 0.000 1.090 103 I CA -2.511 58.842 61.300 0.089 0.000 1.384 103 I CB -0.314 37.748 38.000 0.104 0.000 1.420 103 I HN -0.508 7.768 8.210 0.110 0.000 0.575 104 P HA -0.062 4.366 4.420 0.013 0.000 0.239 104 P C -0.622 176.676 177.300 -0.004 0.000 1.184 104 P CA 1.609 64.719 63.100 0.017 0.000 0.760 104 P CB -0.043 31.662 31.700 0.008 0.000 0.884 105 L N -3.255 117.982 121.223 0.024 0.000 2.298 105 L HA 0.110 4.379 4.340 -0.118 0.000 0.209 105 L C 0.416 177.198 176.870 -0.146 0.000 1.084 105 L CA 0.318 55.129 54.840 -0.048 0.000 0.816 105 L CB 0.285 42.405 42.059 0.100 0.000 0.967 105 L HN -0.458 7.708 8.230 0.072 0.107 0.460 106 S N -1.231 114.525 115.700 0.095 0.000 2.632 106 S HA 0.126 4.696 4.470 0.166 0.000 0.267 106 S C -1.948 172.665 174.600 0.021 0.000 1.276 106 S CA -0.646 57.639 58.200 0.143 0.000 0.998 106 S CB 0.279 63.615 63.200 0.226 0.000 0.953 106 S HN -0.865 7.532 8.310 0.145 0.000 0.547 107 P HA 0.083 4.759 4.420 0.167 -0.156 0.275 107 P C -1.553 175.782 177.300 0.058 0.000 1.270 107 P CA -0.340 62.815 63.100 0.091 0.000 0.791 107 P CB 0.915 32.644 31.700 0.049 0.000 1.089 108 Y N -2.573 117.697 120.300 -0.050 0.000 2.376 108 Y HA 0.126 4.648 4.550 -0.047 0.000 0.340 108 Y C -0.683 175.198 175.900 -0.032 0.000 0.965 108 Y CA -0.477 57.589 58.100 -0.057 0.000 1.078 108 Y CB 3.566 41.961 38.460 -0.108 0.000 1.193 108 Y HN -0.181 8.317 8.280 0.240 -0.074 0.452 109 R N 4.140 124.675 120.500 0.058 0.000 2.255 109 R HA 0.496 5.019 4.340 0.069 -0.142 0.326 109 R C -1.108 175.244 176.300 0.086 0.000 0.986 109 R CA -0.498 55.635 56.100 0.056 0.000 0.847 109 R CB 1.003 31.308 30.300 0.007 0.000 1.111 109 R HN 0.448 8.701 8.270 -0.028 0.000 0.452 110 I N 3.414 124.054 120.570 0.116 0.000 2.865 110 I HA 0.305 4.539 4.170 0.107 0.000 0.302 110 I C -2.206 174.006 176.117 0.159 0.000 1.140 110 I CA -1.171 60.208 61.300 0.132 0.000 1.021 110 I CB 4.090 42.173 38.000 0.138 0.000 1.233 110 I HN -0.056 8.232 8.210 0.130 0.000 0.427 111 R N 2.092 122.673 120.500 0.135 0.000 2.439 111 R HA 0.412 4.847 4.340 0.159 0.000 0.310 111 R C -1.111 175.277 176.300 0.147 0.000 0.955 111 R CA -1.433 54.744 56.100 0.129 0.000 0.853 111 R CB 1.491 31.823 30.300 0.054 0.000 1.171 111 R HN 0.680 9.018 8.270 0.113 0.000 0.449 112 A N 5.961 128.909 122.820 0.213 0.000 2.376 112 A HA 0.480 5.042 4.320 0.158 -0.147 0.298 112 A C -0.140 177.513 177.584 0.114 0.000 1.271 112 A CA -1.090 51.061 52.037 0.189 0.000 0.926 112 A CB 0.258 19.435 19.000 0.295 0.000 1.141 112 A HN 0.627 8.938 8.150 0.267 0.000 0.539 113 T N 4.276 118.876 114.554 0.076 0.000 2.775 113 T HA -0.046 4.323 4.350 0.032 0.000 0.281 113 T C -0.452 174.279 174.700 0.051 0.000 0.908 113 T CA 0.198 62.324 62.100 0.045 0.000 1.123 113 T CB -0.365 68.518 68.868 0.025 0.000 0.879 113 T HN 0.728 8.920 8.240 0.081 0.097 0.547 114 Q N 6.618 126.447 119.800 0.048 0.000 2.241 114 Q HA 0.317 4.685 4.340 0.046 0.000 0.262 114 Q C -0.642 175.377 176.000 0.032 0.000 1.014 114 Q CA -1.409 54.421 55.803 0.045 0.000 0.885 114 Q CB 1.762 30.532 28.738 0.053 0.000 1.311 114 Q HN -0.203 8.094 8.270 0.045 0.000 0.461 115 T N -2.644 111.927 114.554 0.029 0.000 2.971 115 T HA 0.275 4.637 4.350 0.020 0.000 0.304 115 T C 0.081 174.793 174.700 0.020 0.000 1.038 115 T CA -0.838 61.275 62.100 0.022 0.000 1.007 115 T CB 1.755 70.636 68.868 0.022 0.000 1.055 115 T HN 0.177 8.436 8.240 0.031 0.000 0.451 116 G N 5.510 114.320 108.800 0.017 0.000 2.652 116 G HA2 -0.401 3.567 3.960 0.013 0.000 0.278 116 G HA3 -0.401 3.569 3.960 0.015 0.000 0.278 116 G C -0.694 174.215 174.900 0.016 0.000 1.263 116 G CA 0.342 45.451 45.100 0.015 0.000 0.966 116 G HN 0.228 8.528 8.290 0.016 0.000 0.544 117 D N 0.011 120.421 120.400 0.017 0.000 2.689 117 D HA -0.333 4.318 4.640 0.018 0.000 0.237 117 D C -0.928 175.381 176.300 0.014 0.000 1.148 117 D CA 0.433 54.444 54.000 0.018 0.000 0.656 117 D CB -1.227 39.586 40.800 0.023 0.000 1.050 117 D HN 0.021 8.401 8.370 0.017 0.000 0.426 118 A N -0.946 121.882 122.820 0.012 0.000 2.425 118 A HA -0.059 4.267 4.320 0.009 0.000 0.249 118 A C 0.210 177.800 177.584 0.009 0.000 1.084 118 A CA 0.734 52.776 52.037 0.010 0.000 0.781 118 A CB 0.984 19.989 19.000 0.009 0.000 1.019 118 A HN -0.243 7.914 8.150 0.012 0.000 0.490 119 S N 0.000 115.705 115.700 0.008 0.000 2.498 119 S HA 0.000 4.475 4.470 0.008 0.000 0.327 119 S CA 0.000 58.204 58.200 0.007 0.000 1.107 119 S CB 0.000 63.204 63.200 0.007 0.000 0.593 119 S HN 0.000 8.314 8.310 0.007 0.000 0.517