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 2kpl_1_A DATA FIRST_RESID -3 DATA SEQUENCE GAMGKPFFTR NPSELKGKFI HTKLRKSSRG FGFTVVGGDE PDEFLQIKSL DATA SEQUENCE VLDGPAALDG KMETGDVIVS VNDTCVLGHT HAQVVKIFQS IPIGASVDLE DATA SEQUENCE LCRGYPLPFD PDDPNTSLVT SVAILDKEP 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 -3 G C 0.000 174.915 174.900 0.025 0.000 0.946 -3 G CA 0.000 45.113 45.100 0.021 0.000 0.502 -2 A N -0.267 122.568 122.820 0.026 0.000 2.610 -2 A HA -0.450 4.043 4.320 0.029 -0.155 0.299 -2 A C -0.577 177.029 177.584 0.038 0.000 1.487 -2 A CA 0.571 52.625 52.037 0.028 0.000 0.743 -2 A CB -1.117 17.896 19.000 0.022 0.000 1.070 -2 A HN 0.498 8.520 8.150 0.024 0.142 0.439 -1 M N 0.838 120.467 119.600 0.049 0.000 2.775 -1 M HA 0.038 4.556 4.480 0.064 0.000 0.313 -1 M C -0.907 175.442 176.300 0.080 0.000 1.429 -1 M CA -1.712 53.629 55.300 0.069 0.000 1.494 -1 M CB -1.751 30.898 32.600 0.081 0.000 1.274 -1 M HN -0.415 7.902 8.290 0.045 0.000 0.491 0 G N 3.724 112.563 108.800 0.065 0.000 3.899 0 G HA2 0.183 4.440 3.960 0.081 0.000 0.293 0 G HA3 0.183 4.173 3.960 0.050 0.000 0.293 0 G C -1.762 173.169 174.900 0.052 0.000 1.054 0 G CA -0.475 44.663 45.100 0.063 0.000 0.846 0 G HN 0.228 8.516 8.290 0.051 0.033 0.525 1 K N 0.435 120.870 120.400 0.058 0.000 2.281 1 K HA 0.510 4.830 4.320 -0.000 0.000 0.242 1 K C -2.519 174.083 176.600 0.003 0.000 0.971 1 K CA -3.752 52.548 56.287 0.021 0.000 0.834 1 K CB 0.799 33.309 32.500 0.017 0.000 1.181 1 K HN -0.874 7.352 8.250 0.086 0.076 0.435 2 P HA 0.058 4.192 4.420 -0.477 0.000 0.270 2 P C -0.873 176.325 177.300 -0.170 0.000 1.242 2 P CA -0.055 62.881 63.100 -0.273 0.000 0.768 2 P CB -0.034 31.506 31.700 -0.266 0.000 0.820 3 F N 3.513 123.530 119.950 0.111 0.000 2.518 3 F HA 0.015 4.615 4.527 0.122 0.000 0.359 3 F C -1.567 174.353 175.800 0.199 0.000 1.118 3 F CA -1.039 57.039 58.000 0.129 0.000 1.287 3 F CB 0.714 39.773 39.000 0.099 0.000 1.132 3 F HN -0.193 7.491 8.300 -1.027 0.000 0.587 4 F N 3.062 123.155 119.950 0.238 0.000 2.608 4 F HA 0.230 4.919 4.527 0.270 0.000 0.309 4 F C -2.038 173.870 175.800 0.179 0.000 1.103 4 F CA -0.040 58.064 58.000 0.174 0.000 0.954 4 F CB 3.120 42.104 39.000 -0.027 0.000 1.267 4 F HN -0.191 8.362 8.300 0.421 0.000 0.444 5 T N 5.726 119.780 114.554 -0.834 0.000 3.764 5 T HA 0.279 3.824 4.350 -1.342 0.000 0.300 5 T C -0.750 173.458 174.700 -0.820 0.000 0.943 5 T CA 0.040 61.615 62.100 -0.876 0.000 1.151 5 T CB 1.411 70.123 68.868 -0.260 0.000 1.116 5 T HN 0.683 8.814 8.240 -0.490 -0.186 0.483 6 R N -3.636 116.661 120.500 -0.339 0.000 1.831 6 R HA -0.054 4.222 4.340 -0.106 0.000 0.035 6 R C -1.586 174.540 176.300 -0.291 0.000 0.733 6 R CA 0.969 56.959 56.100 -0.184 0.000 2.804 6 R CB -0.095 30.139 30.300 -0.110 0.000 0.788 6 R HN 0.168 8.698 8.270 -0.260 -0.416 0.565 7 N N 3.905 122.478 118.700 -0.212 0.000 2.417 7 N HA 0.118 4.748 4.740 -0.184 0.000 0.272 7 N C -0.458 174.884 175.510 -0.280 0.000 1.304 7 N CA -1.027 51.903 53.050 -0.200 0.000 0.906 7 N CB 0.516 38.921 38.487 -0.136 0.000 1.135 7 N HN -0.464 7.807 8.380 -0.191 -0.005 0.483 8 P HA -0.191 3.869 4.420 -0.602 0.000 0.220 8 P C 0.606 177.484 177.300 -0.703 0.000 1.148 8 P CA 2.029 64.706 63.100 -0.705 0.000 0.803 8 P CB 0.315 31.302 31.700 -1.187 0.000 0.782 9 S N -4.164 111.267 115.700 -0.448 0.000 2.528 9 S HA -0.140 4.122 4.470 -0.347 0.000 0.219 9 S C 0.803 175.313 174.600 -0.149 0.000 0.985 9 S CA 0.906 58.957 58.200 -0.248 0.000 0.914 9 S CB -0.218 62.933 63.200 -0.082 0.000 0.776 9 S HN -0.394 7.841 8.310 -0.350 -0.136 0.526 10 E N 0.106 120.223 120.200 -0.139 0.000 2.107 10 E HA -0.166 4.051 4.350 -0.222 0.000 0.191 10 E C 0.383 176.961 176.600 -0.037 0.000 0.982 10 E CA 1.031 57.340 56.400 -0.150 0.000 0.809 10 E CB -0.048 29.602 29.700 -0.083 0.000 0.756 10 E HN -0.484 7.705 8.360 -0.157 0.078 0.459 11 L N 0.618 121.938 121.223 0.162 0.000 2.525 11 L HA -0.094 4.768 4.340 0.871 0.000 0.278 11 L C 0.314 177.316 176.870 0.219 0.000 1.218 11 L CA 0.369 55.444 54.840 0.391 0.000 0.878 11 L CB 0.154 42.337 42.059 0.206 0.000 1.127 11 L HN -0.697 7.540 8.230 0.022 0.006 0.492 12 K N 2.261 122.833 120.400 0.287 0.000 2.240 12 K HA 0.068 4.406 4.320 0.031 0.000 0.237 12 K C 0.722 177.267 176.600 -0.092 0.000 1.027 12 K CA -0.770 55.542 56.287 0.042 0.000 0.937 12 K CB 1.323 33.843 32.500 0.032 0.000 1.171 12 K HN 0.029 8.628 8.250 0.582 0.000 0.479 13 G N -1.470 107.276 108.800 -0.089 0.000 3.675 13 G HA2 -0.315 3.591 3.960 -0.090 0.000 0.275 13 G HA3 -0.315 3.766 3.960 -0.141 -0.206 0.275 13 G C -1.511 173.388 174.900 -0.002 0.000 1.648 13 G CA 0.039 45.086 45.100 -0.087 0.000 1.093 13 G HN 0.153 8.408 8.290 -0.058 0.000 0.617 14 K N 2.518 122.942 120.400 0.040 0.000 2.553 14 K HA 0.368 4.745 4.320 0.095 0.000 0.250 14 K C -2.381 174.333 176.600 0.191 0.000 0.953 14 K CA -1.159 55.184 56.287 0.092 0.000 0.800 14 K CB 2.795 35.328 32.500 0.054 0.000 1.243 14 K HN 0.454 8.630 8.250 0.031 0.092 0.435 15 F N 6.770 126.726 119.950 0.010 0.000 2.388 15 F HA 0.541 5.226 4.527 0.021 -0.145 0.358 15 F C -1.072 174.739 175.800 0.017 0.000 1.122 15 F CA -3.145 54.863 58.000 0.013 0.000 1.056 15 F CB 0.581 39.583 39.000 0.002 0.000 1.155 15 F HN 0.269 8.724 8.300 0.259 0.000 0.461 16 I N 3.248 123.935 120.570 0.195 0.000 2.785 16 I HA 0.487 4.603 4.170 -0.091 0.000 0.302 16 I C -2.496 173.652 176.117 0.052 0.000 1.069 16 I CA -1.779 59.534 61.300 0.021 0.000 1.045 16 I CB 3.282 41.308 38.000 0.044 0.000 1.236 16 I HN 0.812 9.255 8.210 0.388 0.000 0.429 17 H N 5.939 124.930 119.070 -0.132 0.000 2.866 17 H HA 0.879 5.693 4.556 -0.037 -0.281 0.287 17 H C -1.218 174.078 175.328 -0.052 0.000 1.106 17 H CA -1.916 54.077 56.048 -0.093 0.000 1.396 17 H CB 1.268 30.934 29.762 -0.160 0.000 1.469 17 H HN 0.291 8.579 8.280 0.014 0.000 0.500 18 T N 6.082 120.609 114.554 -0.044 0.000 2.863 18 T HA 0.272 4.547 4.350 -0.126 0.000 0.285 18 T C -1.368 173.275 174.700 -0.094 0.000 1.009 18 T CA -1.872 60.175 62.100 -0.087 0.000 0.989 18 T CB 1.839 70.690 68.868 -0.029 0.000 1.004 18 T HN 0.559 8.831 8.240 0.054 0.000 0.455 19 K N 7.820 128.163 120.400 -0.096 0.000 2.234 19 K HA 0.525 5.067 4.320 -0.048 -0.251 0.282 19 K C -1.094 175.523 176.600 0.029 0.000 1.039 19 K CA -0.799 55.459 56.287 -0.049 0.000 0.928 19 K CB 0.636 33.094 32.500 -0.071 0.000 1.039 19 K HN 0.293 8.482 8.250 -0.101 0.000 0.470 20 L N 5.591 126.876 121.223 0.104 0.000 2.325 20 L HA 0.251 4.676 4.340 0.141 0.000 0.281 20 L C -1.591 175.377 176.870 0.163 0.000 1.004 20 L CA -1.227 53.730 54.840 0.195 0.000 0.823 20 L CB 2.640 44.933 42.059 0.390 0.000 1.236 20 L HN 0.690 8.988 8.230 0.113 0.000 0.415 21 R N 3.924 124.478 120.500 0.089 0.000 2.216 21 R HA 0.021 4.485 4.340 -0.008 -0.129 0.332 21 R C -0.585 175.682 176.300 -0.055 0.000 1.056 21 R CA -0.730 55.376 56.100 0.010 0.000 0.901 21 R CB 0.427 30.727 30.300 -0.001 0.000 1.039 21 R HN 0.279 8.603 8.270 0.091 0.000 0.456 22 K N 7.179 127.459 120.400 -0.201 0.000 2.320 22 K HA -0.290 3.872 4.320 -0.647 -0.230 0.269 22 K C -0.646 175.829 176.600 -0.209 0.000 1.182 22 K CA 1.184 57.245 56.287 -0.378 0.000 1.190 22 K CB -0.913 31.356 32.500 -0.385 0.000 0.850 22 K HN -0.019 8.054 8.250 -0.178 0.070 0.467 23 S N 2.765 118.367 115.700 -0.164 0.000 2.500 23 S HA 0.244 4.668 4.470 -0.077 0.000 0.301 23 S C -0.802 173.753 174.600 -0.075 0.000 1.092 23 S CA -0.985 57.167 58.200 -0.081 0.000 1.030 23 S CB 1.207 64.394 63.200 -0.022 0.000 1.031 23 S HN -0.470 7.719 8.310 -0.201 0.000 0.483 24 S N 2.824 118.489 115.700 -0.058 0.000 3.521 24 S HA -0.225 4.221 4.470 -0.039 0.000 0.328 24 S C -1.173 173.391 174.600 -0.061 0.000 1.165 24 S CA 1.564 59.737 58.200 -0.044 0.000 0.941 24 S CB -0.671 62.517 63.200 -0.020 0.000 0.951 24 S HN 0.495 8.773 8.310 -0.052 0.000 0.539 25 R N -2.896 117.544 120.500 -0.099 0.000 1.688 25 R HA -0.283 3.972 4.340 -0.142 0.000 0.399 25 R C -0.225 175.987 176.300 -0.148 0.000 1.219 25 R CA 0.499 56.529 56.100 -0.116 0.000 0.891 25 R CB -0.485 29.773 30.300 -0.070 0.000 2.839 25 R HN -0.214 7.938 8.270 -0.114 0.049 0.493 26 G N 2.141 110.778 108.800 -0.271 0.000 2.503 26 G HA2 -0.365 3.292 3.960 -0.506 0.000 0.235 26 G HA3 -0.365 3.500 3.960 -0.159 0.000 0.235 26 G C -1.413 173.140 174.900 -0.577 0.000 1.179 26 G CA 0.263 45.141 45.100 -0.371 0.000 0.944 26 G HN 0.090 8.194 8.290 -0.311 0.000 0.580 27 F N 0.585 120.476 119.950 -0.098 0.000 2.129 27 F HA 0.235 4.766 4.527 0.006 0.000 0.234 27 F C -0.419 175.371 175.800 -0.018 0.000 1.092 27 F CA 0.523 58.483 58.000 -0.067 0.000 1.242 27 F CB 2.006 40.862 39.000 -0.240 0.000 1.604 27 F HN 0.077 8.396 8.300 0.032 0.000 0.527 28 G N -2.574 106.318 108.800 0.153 0.000 2.756 28 G HA2 -0.237 3.777 3.960 0.089 0.000 0.151 28 G HA3 -0.237 3.823 3.960 0.167 0.000 0.151 28 G C -2.079 172.976 174.900 0.258 0.000 1.071 28 G CA -0.099 45.091 45.100 0.150 0.000 0.881 28 G HN -0.176 8.135 8.290 0.035 0.000 0.517 29 F N -3.529 116.512 119.950 0.152 0.000 2.672 29 F HA 0.645 5.394 4.527 0.079 -0.175 0.311 29 F C -2.421 173.427 175.800 0.080 0.000 1.113 29 F CA -2.117 55.940 58.000 0.094 0.000 0.996 29 F CB 3.045 42.085 39.000 0.066 0.000 1.286 29 F HN -0.747 7.474 8.300 -0.132 0.000 0.441 30 T N 0.308 115.031 114.554 0.282 0.000 2.794 30 T HA 0.361 4.771 4.350 0.100 0.000 0.280 30 T C -1.732 173.105 174.700 0.228 0.000 0.987 30 T CA -1.217 60.987 62.100 0.174 0.000 0.993 30 T CB 1.832 70.763 68.868 0.105 0.000 0.939 30 T HN 1.007 9.419 8.240 0.286 0.000 0.449 31 V N 5.093 125.112 119.914 0.176 0.000 2.760 31 V HA 0.696 5.046 4.120 0.154 -0.138 0.309 31 V C -1.717 174.425 176.094 0.080 0.000 1.077 31 V CA -2.487 59.909 62.300 0.161 0.000 0.910 31 V CB 3.419 35.395 31.823 0.255 0.000 1.008 31 V HN 0.173 8.429 8.190 0.109 0.000 0.424 32 V N 3.340 123.289 119.914 0.060 0.000 2.495 32 V HA 0.588 4.726 4.120 0.029 0.000 0.298 32 V C -1.332 174.776 176.094 0.023 0.000 1.031 32 V CA -2.329 59.990 62.300 0.032 0.000 0.871 32 V CB 1.080 32.914 31.823 0.018 0.000 0.988 32 V HN 1.075 9.201 8.190 0.064 0.103 0.432 33 G N 4.926 113.736 108.800 0.016 0.000 2.247 33 G HA2 -0.198 3.753 3.960 -0.016 0.000 0.229 33 G HA3 -0.198 3.996 3.960 0.030 -0.216 0.229 33 G C -1.492 173.433 174.900 0.042 0.000 1.345 33 G CA -0.332 44.777 45.100 0.015 0.000 1.100 33 G HN 0.166 8.465 8.290 0.014 0.000 0.473 34 G N 0.791 109.631 108.800 0.066 0.000 2.325 34 G HA2 -0.447 3.815 3.960 0.130 0.000 0.274 34 G HA3 -0.447 3.574 3.960 0.102 0.000 0.274 34 G C -1.540 173.417 174.900 0.095 0.000 0.921 34 G CA 0.771 45.931 45.100 0.101 0.000 1.340 34 G HN -0.122 8.113 8.290 0.072 0.099 0.447 35 D N 0.105 120.532 120.400 0.046 0.000 2.469 35 D HA 0.036 4.718 4.640 0.069 0.000 0.240 35 D C -0.970 175.336 176.300 0.010 0.000 1.087 35 D CA 0.902 54.918 54.000 0.026 0.000 0.876 35 D CB 2.346 43.129 40.800 -0.029 0.000 1.160 35 D HN -0.261 8.121 8.370 0.021 0.000 0.497 36 E N -3.868 116.330 120.200 -0.003 0.000 2.447 36 E HA 0.401 4.751 4.350 -0.000 0.000 0.279 36 E C -2.749 173.862 176.600 0.018 0.000 1.053 36 E CA -2.022 54.368 56.400 -0.016 0.000 0.840 36 E CB -0.644 29.015 29.700 -0.068 0.000 1.409 36 E HN -0.857 7.504 8.360 0.002 0.000 0.461 37 P HA -0.089 4.604 4.420 0.213 -0.145 0.220 37 P C -0.147 177.263 177.300 0.184 0.000 1.148 37 P CA 2.011 65.202 63.100 0.151 0.000 0.803 37 P CB 0.247 32.026 31.700 0.131 0.000 0.782 38 D N -4.996 115.333 120.400 -0.118 0.000 2.289 38 D HA -0.095 3.873 4.640 -1.121 0.000 0.207 38 D C -0.973 174.934 176.300 -0.655 0.000 0.966 38 D CA 1.080 54.704 54.000 -0.626 0.000 0.868 38 D CB 0.651 41.098 40.800 -0.588 0.000 0.943 38 D HN 0.328 8.579 8.370 -0.110 0.053 0.514 39 E N -1.170 118.816 120.200 -0.357 0.000 2.185 39 E HA 0.237 4.299 4.350 -0.480 0.000 0.261 39 E C -1.282 175.252 176.600 -0.110 0.000 0.879 39 E CA -1.645 54.564 56.400 -0.319 0.000 0.756 39 E CB 1.226 30.811 29.700 -0.192 0.000 1.152 39 E HN -0.498 7.565 8.360 -0.192 0.181 0.416 40 F N 2.989 122.963 119.950 0.041 0.000 2.380 40 F HA 0.102 4.663 4.527 0.057 0.000 0.319 40 F C 0.736 176.534 175.800 -0.003 0.000 1.113 40 F CA -2.026 55.995 58.000 0.035 0.000 1.056 40 F CB 1.235 40.249 39.000 0.024 0.000 1.289 40 F HN 0.314 8.406 8.300 -0.347 0.000 0.515 41 L N 0.049 121.395 121.223 0.206 0.000 2.357 41 L HA 0.163 4.713 4.340 0.074 -0.165 0.273 41 L C -0.965 175.947 176.870 0.070 0.000 1.080 41 L CA -0.122 54.771 54.840 0.089 0.000 0.803 41 L CB 1.018 43.089 42.059 0.021 0.000 1.174 41 L HN 0.031 8.392 8.230 0.218 0.000 0.443 42 Q N 1.428 121.256 119.800 0.047 0.000 2.359 42 Q HA 0.454 4.914 4.340 0.019 -0.108 0.274 42 Q C -1.610 174.414 176.000 0.039 0.000 1.074 42 Q CA -1.488 54.333 55.803 0.030 0.000 0.810 42 Q CB 4.893 33.640 28.738 0.015 0.000 1.342 42 Q HN 0.857 9.028 8.270 0.046 0.126 0.427 43 I N 4.799 125.379 120.570 0.017 0.000 2.436 43 I HA 0.006 4.360 4.170 0.096 -0.127 0.289 43 I C 0.271 176.420 176.117 0.052 0.000 1.083 43 I CA -1.230 60.089 61.300 0.031 0.000 1.372 43 I CB -1.816 36.144 38.000 -0.066 0.000 1.408 43 I HN 0.885 9.094 8.210 -0.001 0.000 0.516 44 K N 7.608 128.055 120.400 0.078 0.000 2.354 44 K HA 0.134 4.487 4.320 0.055 0.000 0.194 44 K C -0.003 176.638 176.600 0.068 0.000 1.045 44 K CA -0.385 55.941 56.287 0.065 0.000 1.026 44 K CB 1.465 34.001 32.500 0.059 0.000 0.866 44 K HN 0.846 9.161 8.250 0.109 0.000 0.530 45 S N -1.522 114.232 115.700 0.090 0.000 2.584 45 S HA 0.342 4.853 4.470 0.068 0.000 0.280 45 S C -2.194 172.482 174.600 0.126 0.000 1.162 45 S CA -0.552 57.701 58.200 0.088 0.000 0.951 45 S CB 3.034 66.281 63.200 0.078 0.000 1.108 45 S HN -0.501 7.880 8.310 0.117 0.000 0.464 46 L N 1.275 122.563 121.223 0.109 0.000 2.290 46 L HA 0.592 5.069 4.340 0.230 0.000 0.284 46 L C -0.895 176.058 176.870 0.137 0.000 1.078 46 L CA -0.916 54.013 54.840 0.148 0.000 0.815 46 L CB -0.205 41.914 42.059 0.100 0.000 1.162 46 L HN 0.100 8.377 8.230 0.078 0.000 0.435 47 V N 3.650 123.668 119.914 0.172 0.000 2.488 47 V HA -0.078 4.102 4.120 0.099 0.000 0.277 47 V C -0.161 176.000 176.094 0.112 0.000 1.046 47 V CA -0.598 61.778 62.300 0.126 0.000 0.986 47 V CB 0.649 32.545 31.823 0.121 0.000 0.989 47 V HN -0.369 7.888 8.190 0.246 0.081 0.475 48 L N 7.927 129.199 121.223 0.081 0.000 2.499 48 L HA -0.277 4.105 4.340 0.070 0.000 0.273 48 L C -0.136 176.773 176.870 0.065 0.000 1.195 48 L CA 1.123 56.003 54.840 0.067 0.000 0.882 48 L CB -0.020 42.069 42.059 0.050 0.000 1.133 48 L HN 0.326 8.599 8.230 0.071 0.000 0.483 49 D N -0.399 120.039 120.400 0.064 0.000 3.059 49 D HA -0.152 4.519 4.640 0.052 0.000 0.208 49 D C -0.911 175.437 176.300 0.080 0.000 1.079 49 D CA 0.786 54.822 54.000 0.059 0.000 0.986 49 D CB -0.325 40.501 40.800 0.043 0.000 1.090 49 D HN 0.305 8.712 8.370 0.062 0.000 0.428 50 G N -2.395 106.473 108.800 0.114 0.000 2.451 50 G HA2 0.297 4.573 3.960 0.170 0.000 0.303 50 G HA3 0.297 4.732 3.960 0.214 -0.347 0.303 50 G C -1.912 173.096 174.900 0.181 0.000 1.166 50 G CA -2.092 43.112 45.100 0.174 0.000 0.884 50 G HN -0.537 7.740 8.290 0.109 0.079 0.514 51 P HA -0.066 4.430 4.420 0.126 0.000 0.222 51 P C 0.839 178.237 177.300 0.164 0.000 1.153 51 P CA 1.833 65.046 63.100 0.189 0.000 0.798 51 P CB 0.095 31.931 31.700 0.227 0.000 0.796 52 A N -1.559 121.381 122.820 0.200 0.000 1.877 52 A HA -0.296 4.049 4.320 0.042 0.000 0.216 52 A C 1.576 179.200 177.584 0.068 0.000 1.186 52 A CA 2.930 55.020 52.037 0.087 0.000 0.620 52 A CB -1.092 17.923 19.000 0.024 0.000 0.822 52 A HN 0.272 8.592 8.150 0.320 0.022 0.443 53 A N -1.485 121.393 122.820 0.097 0.000 1.877 53 A HA -0.302 4.052 4.320 0.057 0.000 0.216 53 A C 2.350 179.967 177.584 0.055 0.000 1.186 53 A CA 2.700 54.780 52.037 0.072 0.000 0.620 53 A CB -0.512 18.539 19.000 0.084 0.000 0.822 53 A HN -0.684 7.462 8.150 0.141 0.089 0.443 54 L N -3.602 117.659 121.223 0.063 0.000 2.044 54 L HA -0.374 3.991 4.340 0.041 0.000 0.205 54 L C 2.508 179.400 176.870 0.038 0.000 1.075 54 L CA 2.179 57.048 54.840 0.049 0.000 0.747 54 L CB -0.143 41.949 42.059 0.055 0.000 0.903 54 L HN -0.102 8.164 8.230 0.084 0.014 0.435 55 D N -2.642 117.783 120.400 0.042 0.000 2.264 55 D HA -0.204 4.450 4.640 0.023 0.000 0.208 55 D C 1.190 177.501 176.300 0.018 0.000 0.966 55 D CA 2.089 56.106 54.000 0.028 0.000 0.864 55 D CB 0.606 41.425 40.800 0.031 0.000 0.933 55 D HN 0.115 8.400 8.370 0.058 0.120 0.499 56 G N -1.760 107.053 108.800 0.021 0.000 2.205 56 G HA2 -0.339 3.631 3.960 0.018 0.000 0.269 56 G HA3 -0.339 3.629 3.960 0.014 0.000 0.269 56 G C -0.539 174.365 174.900 0.007 0.000 0.977 56 G CA 0.980 46.089 45.100 0.015 0.000 0.652 56 G HN -0.245 7.931 8.290 0.031 0.133 0.539 57 K N -0.778 119.624 120.400 0.003 0.000 2.455 57 K HA 0.059 4.378 4.320 -0.001 0.000 0.206 57 K C -1.628 174.966 176.600 -0.009 0.000 1.027 57 K CA -0.546 55.740 56.287 -0.002 0.000 1.113 57 K CB 0.678 33.175 32.500 -0.005 0.000 0.850 57 K HN -0.320 7.848 8.250 0.006 0.086 0.503 58 M N -0.366 119.224 119.600 -0.017 0.000 2.322 58 M HA 0.217 4.782 4.480 -0.037 -0.107 0.286 58 M C -2.775 173.501 176.300 -0.040 0.000 1.111 58 M CA 0.173 55.447 55.300 -0.044 0.000 0.941 58 M CB 3.246 35.795 32.600 -0.086 0.000 1.671 58 M HN -0.692 7.502 8.290 -0.009 0.091 0.470 59 E N 3.398 123.574 120.200 -0.040 0.000 2.429 59 E HA 0.407 4.750 4.350 -0.011 0.000 0.276 59 E C -1.690 174.896 176.600 -0.023 0.000 0.953 59 E CA -2.073 54.316 56.400 -0.019 0.000 0.787 59 E CB 4.624 34.325 29.700 0.000 0.000 1.307 59 E HN 1.017 9.784 8.360 -0.047 -0.435 0.458 60 T N 2.558 117.113 114.554 0.000 0.000 2.792 60 T HA -0.296 4.058 4.350 0.006 0.000 0.286 60 T C 0.154 174.869 174.700 0.025 0.000 0.970 60 T CA 2.982 65.091 62.100 0.014 0.000 1.187 60 T CB -0.639 68.247 68.868 0.031 0.000 0.915 60 T HN 0.446 8.693 8.240 0.011 0.000 0.529 61 G N 6.148 114.967 108.800 0.033 0.000 2.421 61 G HA2 -0.249 3.808 3.960 0.087 0.000 0.188 61 G HA3 -0.249 3.752 3.960 0.069 0.000 0.188 61 G C -0.826 174.128 174.900 0.089 0.000 1.001 61 G CA -0.339 44.803 45.100 0.070 0.000 0.693 61 G HN -0.016 8.287 8.290 0.021 0.000 0.479 62 D N 3.657 124.077 120.400 0.033 0.000 2.424 62 D HA 0.077 4.881 4.640 0.082 -0.114 0.244 62 D C -0.998 175.316 176.300 0.023 0.000 1.134 62 D CA 2.313 56.331 54.000 0.029 0.000 0.881 62 D CB 1.056 41.828 40.800 -0.046 0.000 1.191 62 D HN -0.379 7.990 8.370 -0.002 0.000 0.445 63 V N -1.649 118.296 119.914 0.052 0.000 2.427 63 V HA 0.321 4.512 4.120 0.009 -0.066 0.286 63 V C -1.199 174.887 176.094 -0.013 0.000 1.034 63 V CA -1.761 60.548 62.300 0.015 0.000 0.893 63 V CB 1.673 33.489 31.823 -0.012 0.000 0.982 63 V HN 0.696 8.812 8.190 0.101 0.134 0.452 64 I N 7.059 127.621 120.570 -0.013 0.000 2.363 64 I HA -0.072 4.088 4.170 -0.016 0.000 0.292 64 I C -0.201 175.887 176.117 -0.048 0.000 1.075 64 I CA -1.085 60.207 61.300 -0.014 0.000 1.333 64 I CB -2.289 35.717 38.000 0.010 0.000 1.415 64 I HN 0.853 8.947 8.210 0.008 0.120 0.502 65 V N 9.095 128.955 119.914 -0.090 0.000 2.403 65 V HA -0.181 3.714 4.120 -0.376 0.000 0.239 65 V C -0.357 175.686 176.094 -0.086 0.000 1.041 65 V CA 1.444 63.624 62.300 -0.200 0.000 1.051 65 V CB 0.698 32.389 31.823 -0.220 0.000 0.704 65 V HN 0.071 8.237 8.190 -0.039 0.000 0.472 66 S N -4.711 110.989 115.700 -0.001 0.000 2.643 66 S HA 0.190 4.682 4.470 0.037 0.000 0.270 66 S C -2.426 172.231 174.600 0.095 0.000 1.166 66 S CA -0.693 57.530 58.200 0.040 0.000 0.815 66 S CB 3.127 66.341 63.200 0.023 0.000 1.139 66 S HN -0.153 8.173 8.310 0.026 0.000 0.472 67 V N 0.166 120.141 119.914 0.102 0.000 2.697 67 V HA 0.461 4.908 4.120 0.143 -0.242 0.300 67 V C -1.506 174.644 176.094 0.094 0.000 1.115 67 V CA -1.709 60.664 62.300 0.122 0.000 0.912 67 V CB 2.938 34.852 31.823 0.151 0.000 1.024 67 V HN -0.112 8.124 8.190 0.076 0.000 0.431 68 N N 8.236 127.004 118.700 0.114 0.000 2.696 68 N HA -0.395 4.412 4.740 0.113 0.000 0.256 68 N C -0.059 175.494 175.510 0.071 0.000 1.031 68 N CA 1.618 54.722 53.050 0.090 0.000 0.730 68 N CB -0.629 37.892 38.487 0.056 0.000 0.894 68 N HN 0.946 9.323 8.380 0.156 0.097 0.544 69 D N -4.150 116.297 120.400 0.078 0.000 2.429 69 D HA -0.329 4.342 4.640 0.052 0.000 0.162 69 D C -0.881 175.452 176.300 0.056 0.000 1.615 69 D CA 2.376 56.410 54.000 0.058 0.000 1.630 69 D CB -0.440 40.390 40.800 0.049 0.000 1.347 69 D HN 0.509 8.940 8.370 0.100 0.000 0.454 70 T N 2.212 116.800 114.554 0.058 0.000 2.853 70 T HA -0.113 4.283 4.350 0.078 0.000 0.298 70 T C 0.355 175.090 174.700 0.057 0.000 0.978 70 T CA 1.812 63.949 62.100 0.061 0.000 1.152 70 T CB 0.486 69.378 68.868 0.041 0.000 0.914 70 T HN -0.465 7.667 8.240 0.057 0.143 0.539 71 C N 8.666 128.025 119.300 0.099 0.000 2.645 71 C HA -0.112 4.394 4.460 0.077 0.000 0.451 71 C C 0.186 175.292 174.990 0.194 0.000 1.018 71 C CA -0.417 58.673 59.018 0.121 0.000 1.180 71 C CB -1.424 26.396 27.740 0.132 0.000 1.563 71 C HN 0.670 8.974 8.230 0.123 0.000 0.551 72 V N 6.609 126.548 119.914 0.041 0.000 3.630 72 V HA -0.127 3.876 4.120 -0.196 0.000 0.273 72 V C -0.682 175.499 176.094 0.145 0.000 1.248 72 V CA 0.358 62.626 62.300 -0.054 0.000 1.170 72 V CB 0.248 31.983 31.823 -0.148 0.000 0.899 72 V HN -0.267 7.891 8.190 0.021 0.044 0.457 73 L N 1.791 123.095 121.223 0.134 0.000 2.530 73 L HA -0.149 4.252 4.340 0.022 -0.047 0.273 73 L C 0.677 177.739 176.870 0.319 0.000 1.141 73 L CA 0.835 55.746 54.840 0.119 0.000 0.905 73 L CB -1.220 40.843 42.059 0.007 0.000 1.202 73 L HN -0.727 7.468 8.230 0.110 0.100 0.473 74 G N 4.876 113.977 108.800 0.502 0.000 2.323 74 G HA2 -0.454 4.023 3.960 0.382 0.000 0.292 74 G HA3 -0.454 3.877 3.960 0.411 -0.124 0.292 74 G C -0.634 174.427 174.900 0.268 0.000 1.040 74 G CA 0.721 46.067 45.100 0.410 0.000 0.942 74 G HN 0.044 8.696 8.290 0.603 0.000 0.506 75 H N -0.262 118.892 119.070 0.139 0.000 2.629 75 H HA 0.019 4.628 4.556 0.089 0.000 0.357 75 H C -0.594 174.774 175.328 0.067 0.000 1.121 75 H CA 0.721 56.823 56.048 0.089 0.000 1.406 75 H CB 1.625 31.430 29.762 0.073 0.000 1.456 75 H HN -0.488 8.005 8.280 0.355 0.000 0.579 76 T N 3.108 117.659 114.554 -0.006 0.000 2.919 76 T HA -0.103 4.345 4.350 0.050 -0.068 0.302 76 T C 0.673 175.427 174.700 0.090 0.000 1.031 76 T CA 0.281 62.398 62.100 0.028 0.000 1.127 76 T CB 1.192 70.039 68.868 -0.036 0.000 0.952 76 T HN 0.050 8.153 8.240 -0.229 0.000 0.540 77 H N 6.615 125.696 119.070 0.019 0.000 2.321 77 H HA -0.474 4.122 4.556 0.009 -0.035 0.295 77 H C 1.508 176.854 175.328 0.030 0.000 1.102 77 H CA 5.051 61.107 56.048 0.014 0.000 1.266 77 H CB 0.111 29.870 29.762 -0.005 0.000 1.363 77 H HN -0.006 8.382 8.280 0.180 0.000 0.492 78 A N -3.693 119.111 122.820 -0.027 0.000 1.972 78 A HA -0.302 3.920 4.320 -0.163 0.000 0.219 78 A C 2.484 180.039 177.584 -0.047 0.000 1.169 78 A CA 2.917 54.911 52.037 -0.070 0.000 0.635 78 A CB -0.936 18.077 19.000 0.020 0.000 0.810 78 A HN 0.424 8.629 8.150 0.109 0.011 0.446 79 Q N -1.909 117.897 119.800 0.009 0.000 2.089 79 Q HA -0.125 4.258 4.340 0.071 0.000 0.195 79 Q C 2.594 178.746 176.000 0.253 0.000 0.963 79 Q CA 2.228 58.089 55.803 0.096 0.000 0.834 79 Q CB -0.209 28.496 28.738 -0.055 0.000 0.906 79 Q HN -0.447 7.680 8.270 0.008 0.148 0.452 80 V N 2.255 122.337 119.914 0.280 0.000 2.343 80 V HA -0.331 3.911 4.120 0.203 0.000 0.247 80 V C 1.713 177.811 176.094 0.007 0.000 1.051 80 V CA 3.071 65.444 62.300 0.121 0.000 1.036 80 V CB -0.410 31.364 31.823 -0.082 0.000 0.654 80 V HN 0.258 8.580 8.190 0.221 0.000 0.451 81 V N 0.078 119.908 119.914 -0.141 0.000 2.407 81 V HA -0.473 3.604 4.120 -0.072 0.000 0.248 81 V C 1.455 177.564 176.094 0.025 0.000 1.055 81 V CA 3.704 65.923 62.300 -0.135 0.000 1.049 81 V CB -0.379 31.206 31.823 -0.396 0.000 0.662 81 V HN 0.512 8.455 8.190 -0.234 0.106 0.455 82 K N 0.198 120.618 120.400 0.033 0.000 2.063 82 K HA -0.289 4.056 4.320 0.041 0.000 0.208 82 K C 2.408 179.081 176.600 0.121 0.000 1.048 82 K CA 3.071 59.398 56.287 0.067 0.000 0.928 82 K CB -0.631 31.907 32.500 0.062 0.000 0.713 82 K HN -0.713 7.450 8.250 -0.004 0.085 0.442 83 I N -0.566 120.127 120.570 0.206 0.000 2.193 83 I HA -0.358 3.883 4.170 0.118 0.000 0.240 83 I C 2.396 178.626 176.117 0.190 0.000 1.084 83 I CA 3.868 65.289 61.300 0.201 0.000 1.365 83 I CB 0.137 38.294 38.000 0.261 0.000 1.064 83 I HN -0.639 7.604 8.210 0.241 0.112 0.410 84 F N -1.288 118.706 119.950 0.074 0.000 2.293 84 F HA -0.371 4.316 4.527 0.266 0.000 0.300 84 F C 2.492 178.324 175.800 0.053 0.000 1.086 84 F CA 3.622 61.706 58.000 0.140 0.000 1.375 84 F CB -0.577 38.494 39.000 0.118 0.000 1.045 84 F HN -0.263 8.441 8.300 0.674 0.000 0.516 85 Q N -3.064 116.843 119.800 0.179 0.000 2.302 85 Q HA -0.133 4.247 4.340 0.066 0.000 0.202 85 Q C 1.505 177.520 176.000 0.025 0.000 0.936 85 Q CA 1.723 57.572 55.803 0.076 0.000 0.886 85 Q CB -0.025 28.746 28.738 0.055 0.000 0.986 85 Q HN 0.055 8.326 8.270 0.200 0.119 0.487 86 S N -1.331 114.384 115.700 0.026 0.000 2.478 86 S HA -0.118 4.349 4.470 -0.003 0.000 0.222 86 S C 1.130 175.707 174.600 -0.038 0.000 1.008 86 S CA 1.416 59.615 58.200 -0.002 0.000 0.928 86 S CB 0.691 63.899 63.200 0.012 0.000 0.781 86 S HN -0.634 7.605 8.310 0.056 0.104 0.518 87 I N 2.035 122.561 120.570 -0.073 0.000 3.003 87 I HA -0.016 4.091 4.170 -0.105 0.000 0.294 87 I C -1.864 174.174 176.117 -0.133 0.000 1.237 87 I CA -0.742 60.478 61.300 -0.133 0.000 1.417 87 I CB -1.029 36.822 38.000 -0.250 0.000 1.340 87 I HN -0.779 7.395 8.210 -0.059 0.000 0.594 88 P HA 0.318 4.685 4.420 -0.088 0.000 0.289 88 P C -1.304 175.920 177.300 -0.128 0.000 1.293 88 P CA -1.838 61.199 63.100 -0.105 0.000 0.897 88 P CB 1.657 33.311 31.700 -0.076 0.000 1.166 89 I N -0.973 119.536 120.570 -0.101 0.000 2.618 89 I HA -0.561 3.650 4.170 -0.122 -0.114 0.284 89 I C 1.283 177.351 176.117 -0.082 0.000 1.146 89 I CA 1.323 62.565 61.300 -0.096 0.000 1.425 89 I CB -0.429 37.531 38.000 -0.068 0.000 1.383 89 I HN 0.117 8.278 8.210 -0.082 0.000 0.562 90 G N 6.068 114.816 108.800 -0.086 0.000 2.148 90 G HA2 -0.326 3.601 3.960 -0.056 0.000 0.203 90 G HA3 -0.326 3.601 3.960 -0.054 0.000 0.203 90 G C -1.592 173.265 174.900 -0.071 0.000 0.993 90 G CA -0.262 44.798 45.100 -0.066 0.000 0.661 90 G HN 0.942 9.066 8.290 -0.102 0.104 0.518 91 A N -1.579 121.181 122.820 -0.101 0.000 2.263 91 A HA 0.490 4.768 4.320 -0.069 0.000 0.318 91 A C -2.144 175.388 177.584 -0.086 0.000 1.111 91 A CA -1.726 50.255 52.037 -0.095 0.000 0.901 91 A CB 1.955 20.884 19.000 -0.117 0.000 1.280 91 A HN -0.612 7.460 8.150 -0.131 0.000 0.503 92 S N -1.838 113.825 115.700 -0.062 0.000 2.548 92 S HA 0.506 5.107 4.470 -0.020 -0.143 0.286 92 S C -1.248 173.346 174.600 -0.009 0.000 1.098 92 S CA -1.327 56.855 58.200 -0.030 0.000 0.930 92 S CB 1.911 65.097 63.200 -0.024 0.000 1.070 92 S HN -0.111 8.164 8.310 -0.058 0.000 0.480 93 V N -0.869 119.066 119.914 0.034 0.000 3.012 93 V HA 0.405 4.545 4.120 0.034 0.000 0.307 93 V C -2.487 173.635 176.094 0.048 0.000 1.166 93 V CA -1.749 60.587 62.300 0.059 0.000 0.974 93 V CB 3.821 35.712 31.823 0.113 0.000 1.040 93 V HN 0.134 8.353 8.190 0.049 0.000 0.428 94 D N 4.519 124.942 120.400 0.039 0.000 2.373 94 D HA 0.187 4.744 4.640 -0.137 0.000 0.227 94 D C -1.434 174.944 176.300 0.130 0.000 1.091 94 D CA 0.107 54.097 54.000 -0.016 0.000 0.840 94 D CB 1.169 41.975 40.800 0.011 0.000 1.060 94 D HN 0.146 8.554 8.370 0.063 0.000 0.502 95 L N 4.571 125.859 121.223 0.108 0.000 2.276 95 L HA 0.283 4.837 4.340 0.153 -0.122 0.286 95 L C -0.714 176.323 176.870 0.278 0.000 1.061 95 L CA -1.198 53.734 54.840 0.153 0.000 0.807 95 L CB -0.362 41.731 42.059 0.056 0.000 1.177 95 L HN 0.928 9.058 8.230 0.021 0.113 0.429 96 E N 4.409 124.757 120.200 0.248 0.000 2.055 96 E HA 0.468 5.142 4.350 0.302 -0.143 0.274 96 E C -0.967 175.755 176.600 0.204 0.000 0.949 96 E CA -0.760 55.791 56.400 0.251 0.000 0.775 96 E CB 0.430 30.218 29.700 0.148 0.000 1.097 96 E HN 0.674 9.042 8.360 0.185 0.103 0.404 97 L N -1.014 120.354 121.223 0.241 0.000 2.415 97 L HA 0.991 5.459 4.340 0.065 -0.090 0.256 97 L C -2.635 174.358 176.870 0.206 0.000 1.010 97 L CA -2.166 52.756 54.840 0.137 0.000 0.826 97 L CB 4.337 46.422 42.059 0.044 0.000 1.405 97 L HN 0.858 9.270 8.230 0.303 0.000 0.410 98 C N 0.820 120.188 119.300 0.113 0.000 2.397 98 C HA 0.840 5.633 4.460 0.213 -0.205 0.325 98 C C -1.357 173.746 174.990 0.188 0.000 1.201 98 C CA -1.995 57.112 59.018 0.149 0.000 1.377 98 C CB 2.615 30.377 27.740 0.037 0.000 2.038 98 C HN 0.636 8.902 8.230 0.060 0.000 0.457 99 R N 7.471 128.063 120.500 0.154 0.000 2.787 99 R HA 0.454 5.082 4.340 0.201 -0.168 0.271 99 R C -1.134 175.190 176.300 0.040 0.000 0.993 99 R CA -1.847 54.331 56.100 0.130 0.000 0.993 99 R CB 3.373 33.717 30.300 0.073 0.000 1.155 99 R HN 0.931 9.284 8.270 0.140 0.000 0.486 100 G N 1.005 109.798 108.800 -0.011 0.000 2.977 100 G HA2 -0.186 3.717 3.960 -0.094 0.000 0.211 100 G HA3 -0.186 3.607 3.960 -0.277 0.000 0.211 100 G C -0.716 174.036 174.900 -0.247 0.000 0.994 100 G CA -0.024 44.973 45.100 -0.170 0.000 0.795 100 G HN 0.256 8.586 8.290 0.068 0.000 0.518 101 Y N 2.334 122.652 120.300 0.031 0.000 2.425 101 Y HA 0.377 4.942 4.550 0.025 0.000 0.347 101 Y C -2.122 173.789 175.900 0.018 0.000 0.976 101 Y CA -2.381 55.733 58.100 0.024 0.000 1.190 101 Y CB 0.001 38.472 38.460 0.019 0.000 1.136 101 Y HN -0.439 7.868 8.280 0.148 0.062 0.517 102 P HA 0.001 4.458 4.420 0.062 0.000 0.279 102 P C -1.225 176.124 177.300 0.081 0.000 1.239 102 P CA -0.847 62.297 63.100 0.074 0.000 0.789 102 P CB 1.160 32.882 31.700 0.036 0.000 0.933 103 L N 2.670 123.927 121.223 0.058 0.000 2.485 103 L HA 0.183 4.566 4.340 0.071 0.000 0.279 103 L C -0.908 175.975 176.870 0.021 0.000 1.124 103 L CA -1.695 53.176 54.840 0.052 0.000 0.888 103 L CB -0.690 41.394 42.059 0.042 0.000 1.217 103 L HN 0.266 8.525 8.230 0.048 0.000 0.464 104 P HA 0.266 4.609 4.420 -0.128 0.000 0.204 104 P C -1.049 176.159 177.300 -0.154 0.000 1.180 104 P CA -0.035 63.018 63.100 -0.079 0.000 0.897 104 P CB 0.775 32.471 31.700 -0.006 0.000 0.737 105 F N -0.466 119.487 119.950 0.004 0.000 2.371 105 F HA 0.112 4.639 4.527 0.001 0.000 0.329 105 F C 0.131 175.931 175.800 -0.001 0.000 1.107 105 F CA -0.675 57.324 58.000 -0.001 0.000 1.137 105 F CB 0.829 39.824 39.000 -0.008 0.000 1.214 105 F HN -0.497 8.019 8.300 0.361 0.000 0.536 106 D N 2.442 122.946 120.400 0.174 0.000 2.348 106 D HA 0.146 4.831 4.640 0.074 0.000 0.253 106 D C -0.804 175.548 176.300 0.087 0.000 1.161 106 D CA -0.611 53.447 54.000 0.096 0.000 0.876 106 D CB 0.015 40.855 40.800 0.066 0.000 1.160 106 D HN 0.248 8.736 8.370 0.196 0.000 0.459 107 P HA 0.160 4.597 4.420 0.028 0.000 0.266 107 P C -1.709 175.605 177.300 0.024 0.000 1.381 107 P CA -0.122 62.999 63.100 0.036 0.000 0.940 107 P CB 0.509 32.229 31.700 0.033 0.000 1.435 108 D N -2.240 118.179 120.400 0.031 0.000 2.346 108 D HA -0.086 4.567 4.640 0.022 0.000 0.206 108 D C -0.308 176.003 176.300 0.018 0.000 1.001 108 D CA 0.264 54.279 54.000 0.025 0.000 0.871 108 D CB 0.279 41.098 40.800 0.031 0.000 0.943 108 D HN -0.355 7.907 8.370 0.042 0.132 0.518 109 D N 0.858 121.271 120.400 0.022 0.000 2.412 109 D HA 0.278 4.927 4.640 0.013 0.000 0.224 109 D C -1.576 174.726 176.300 0.004 0.000 1.093 109 D CA -2.484 51.526 54.000 0.017 0.000 0.850 109 D CB 1.140 41.957 40.800 0.029 0.000 1.046 109 D HN -0.736 7.598 8.370 0.030 0.054 0.507 110 P HA 0.091 4.497 4.420 -0.024 0.000 0.323 110 P C -0.791 176.498 177.300 -0.017 0.000 1.319 110 P CA -0.293 62.797 63.100 -0.017 0.000 0.741 110 P CB 0.893 32.583 31.700 -0.018 0.000 1.545 111 N N -4.675 114.011 118.700 -0.023 0.000 2.869 111 N HA -0.163 4.563 4.740 -0.025 0.000 0.249 111 N C -1.379 174.113 175.510 -0.029 0.000 1.104 111 N CA 1.011 54.047 53.050 -0.023 0.000 0.760 111 N CB -1.019 37.459 38.487 -0.016 0.000 1.108 111 N HN 0.491 8.855 8.380 -0.027 0.000 0.555 112 T N -1.153 113.379 114.554 -0.037 0.000 2.893 112 T HA 0.057 4.378 4.350 -0.047 0.000 0.337 112 T C -1.778 172.888 174.700 -0.057 0.000 1.587 112 T CA -0.754 61.317 62.100 -0.048 0.000 1.066 112 T CB 1.644 70.481 68.868 -0.051 0.000 1.414 112 T HN -0.667 7.524 8.240 -0.038 0.027 0.488 113 S N 3.864 119.525 115.700 -0.066 0.000 2.430 113 S HA 0.078 4.506 4.470 -0.071 0.000 0.282 113 S C -0.537 174.013 174.600 -0.084 0.000 1.186 113 S CA -0.022 58.133 58.200 -0.074 0.000 1.060 113 S CB -0.042 63.111 63.200 -0.077 0.000 0.966 113 S HN 0.202 8.472 8.310 -0.066 0.000 0.501 114 L N 6.590 127.766 121.223 -0.079 0.000 2.433 114 L HA -0.006 4.287 4.340 -0.079 0.000 0.284 114 L C -0.461 176.354 176.870 -0.090 0.000 1.120 114 L CA 0.016 54.811 54.840 -0.076 0.000 0.879 114 L CB -0.810 41.216 42.059 -0.055 0.000 1.232 114 L HN 0.472 8.656 8.230 -0.076 0.000 0.454 115 V N 6.303 126.149 119.914 -0.114 0.000 2.305 115 V HA 0.287 4.342 4.120 -0.108 0.000 0.275 115 V C -0.301 175.703 176.094 -0.149 0.000 1.020 115 V CA -1.026 61.198 62.300 -0.126 0.000 0.811 115 V CB 0.743 32.483 31.823 -0.139 0.000 1.031 115 V HN -0.052 8.061 8.190 -0.127 0.000 0.439 116 T N 7.333 121.835 114.554 -0.086 0.000 2.907 116 T HA 0.073 4.347 4.350 -0.126 0.000 0.298 116 T C -0.612 174.076 174.700 -0.020 0.000 1.017 116 T CA -0.052 62.031 62.100 -0.028 0.000 1.118 116 T CB 0.685 69.614 68.868 0.102 0.000 0.948 116 T HN 0.211 8.414 8.240 -0.062 0.000 0.531 117 S N 4.995 120.711 115.700 0.026 0.000 2.420 117 S HA 0.137 4.613 4.470 0.011 0.000 0.313 117 S C -1.416 173.335 174.600 0.252 0.000 1.079 117 S CA -0.729 57.523 58.200 0.085 0.000 1.104 117 S CB 0.827 64.025 63.200 -0.003 0.000 0.969 117 S HN 0.119 8.439 8.310 0.016 0.000 0.471 118 V N 6.292 126.290 119.914 0.139 0.000 2.567 118 V HA 0.033 4.251 4.120 0.163 0.000 0.289 118 V C -1.484 174.685 176.094 0.126 0.000 1.049 118 V CA -1.191 61.195 62.300 0.143 0.000 0.969 118 V CB 1.653 33.557 31.823 0.135 0.000 0.995 118 V HN 0.117 8.350 8.190 0.072 0.000 0.471 119 A N 6.367 129.252 122.820 0.108 0.000 2.252 119 A HA 0.099 4.467 4.320 0.080 0.000 0.305 119 A C -1.225 176.405 177.584 0.077 0.000 1.097 119 A CA -0.133 51.951 52.037 0.078 0.000 0.849 119 A CB 1.036 20.063 19.000 0.045 0.000 1.142 119 A HN -0.023 8.188 8.150 0.102 0.000 0.499 120 I N -6.385 114.218 120.570 0.055 0.000 5.666 120 I HA -0.300 3.889 4.170 0.031 0.000 0.126 120 I C -1.645 174.513 176.117 0.067 0.000 1.815 120 I CA 0.521 61.842 61.300 0.036 0.000 2.038 120 I CB -1.796 36.200 38.000 -0.006 0.000 3.374 120 I HN 0.259 8.498 8.210 0.048 0.000 0.169 121 L N -0.784 120.497 121.223 0.096 0.000 2.357 121 L HA 0.160 4.602 4.340 0.169 0.000 0.273 121 L C -1.076 175.869 176.870 0.125 0.000 1.080 121 L CA -0.786 54.129 54.840 0.126 0.000 0.803 121 L CB 1.704 43.819 42.059 0.093 0.000 1.174 121 L HN -0.689 7.532 8.230 0.084 0.060 0.443 122 D N 4.747 125.256 120.400 0.182 0.000 2.371 122 D HA 0.001 4.710 4.640 0.115 0.000 0.256 122 D C -0.422 175.947 176.300 0.115 0.000 1.193 122 D CA 1.138 55.230 54.000 0.154 0.000 0.881 122 D CB 0.352 41.272 40.800 0.200 0.000 1.143 122 D HN 0.312 8.838 8.370 0.260 0.000 0.473 123 K N 4.025 124.473 120.400 0.081 0.000 3.016 123 K HA 0.196 4.554 4.320 0.063 0.000 0.226 123 K C -0.754 175.877 176.600 0.052 0.000 1.245 123 K CA -1.448 54.876 56.287 0.062 0.000 1.174 123 K CB -1.492 31.037 32.500 0.049 0.000 1.572 123 K HN 0.293 8.588 8.250 0.074 0.000 0.462 124 E N 2.068 122.304 120.200 0.059 0.000 2.343 124 E HA 0.274 4.648 4.350 0.039 0.000 0.269 124 E C -1.562 175.060 176.600 0.037 0.000 1.047 124 E CA -2.210 54.217 56.400 0.046 0.000 0.874 124 E CB -0.012 29.717 29.700 0.048 0.000 1.033 124 E HN -0.366 7.992 8.360 0.075 0.047 0.409 125 P HA 0.000 4.434 4.420 0.023 0.000 0.216 125 P CA 0.000 63.114 63.100 0.023 0.000 0.800 125 P CB 0.000 31.711 31.700 0.018 0.000 0.726