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 1ovq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGTLLAFDF GTKSIGVAVG QRITGTARPL PAIKAQDGTP DWNIIERLLK DATA SEQUENCE EWQPDEIIVG LPLNMDGTEQ PLTARARKFA NRIHGRFGVE VKLHDERLST DATA SEQUENCE VEARSGLFEQ GGYRALNKGK VDSASAVIIL ESYFEQGY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.507 4.480 0.045 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 S N 2.988 118.726 115.700 0.063 0.000 2.543 2 S HA 0.525 5.229 4.470 0.066 -0.194 0.271 2 S C -1.341 173.305 174.600 0.077 0.000 1.148 2 S CA -0.126 58.117 58.200 0.073 0.000 0.914 2 S CB 2.756 66.009 63.200 0.088 0.000 1.096 2 S HN 0.138 8.485 8.310 0.061 0.000 0.471 3 G N 1.400 110.245 108.800 0.075 0.000 3.430 3 G HA2 0.030 4.027 3.960 0.063 0.000 0.298 3 G HA3 0.030 4.028 3.960 0.063 0.000 0.298 3 G C -0.779 174.142 174.900 0.035 0.000 2.115 3 G CA 0.280 45.417 45.100 0.062 0.000 0.686 3 G HN 0.042 8.281 8.290 0.071 0.093 0.404 4 T N 8.794 123.373 114.554 0.042 0.000 2.784 4 T HA -0.034 4.399 4.350 -0.026 -0.098 0.291 4 T C -0.960 173.705 174.700 -0.059 0.000 0.942 4 T CA 1.531 63.632 62.100 0.001 0.000 1.161 4 T CB 0.148 69.064 68.868 0.080 0.000 0.885 4 T HN 0.026 8.316 8.240 0.082 0.000 0.534 5 L N 6.134 127.270 121.223 -0.146 0.000 2.323 5 L HA 0.858 5.159 4.340 -0.194 -0.078 0.265 5 L C -2.994 173.708 176.870 -0.280 0.000 1.012 5 L CA -2.032 52.642 54.840 -0.277 0.000 0.820 5 L CB 3.441 45.170 42.059 -0.550 0.000 1.334 5 L HN 0.687 8.842 8.230 -0.124 0.000 0.427 6 L N -0.722 120.349 121.223 -0.254 0.000 2.303 6 L HA 0.399 4.533 4.340 -0.343 0.000 0.266 6 L C -2.016 174.660 176.870 -0.323 0.000 1.011 6 L CA -2.195 52.467 54.840 -0.297 0.000 0.818 6 L CB 4.361 46.359 42.059 -0.102 0.000 1.326 6 L HN 0.965 8.961 8.230 -0.211 0.108 0.435 7 A N -0.311 122.181 122.820 -0.546 0.000 2.456 7 A HA 0.655 5.183 4.320 0.012 -0.201 0.288 7 A C -2.323 175.043 177.584 -0.362 0.000 1.042 7 A CA -0.638 51.253 52.037 -0.244 0.000 0.738 7 A CB 2.925 21.855 19.000 -0.117 0.000 1.266 7 A HN 0.425 8.082 8.150 -0.823 0.000 0.407 8 F N 1.072 121.109 119.950 0.145 0.000 2.546 8 F HA 0.270 4.892 4.527 0.159 0.000 0.320 8 F C -1.828 174.141 175.800 0.282 0.000 1.076 8 F CA -1.613 56.542 58.000 0.258 0.000 0.928 8 F CB 3.734 43.052 39.000 0.530 0.000 1.189 8 F HN 1.223 9.802 8.300 0.663 0.120 0.465 9 D N 2.722 123.391 120.400 0.449 0.000 2.462 9 D HA 0.526 5.571 4.640 0.220 -0.273 0.249 9 D C -1.348 175.163 176.300 0.353 0.000 1.117 9 D CA -1.719 52.453 54.000 0.287 0.000 0.900 9 D CB 0.928 41.832 40.800 0.173 0.000 1.039 9 D HN 0.602 9.104 8.370 0.400 0.108 0.516 10 F N 1.890 121.807 119.950 -0.055 0.000 3.826 10 F HA 0.080 4.525 4.527 -0.137 0.000 0.329 10 F C -3.559 171.954 175.800 -0.479 0.000 1.070 10 F CA -0.789 57.098 58.000 -0.189 0.000 0.835 10 F CB 0.374 39.295 39.000 -0.133 0.000 1.686 10 F HN -0.613 7.571 8.300 -0.029 0.099 0.499 11 G N -3.461 104.844 108.800 -0.825 0.000 2.619 11 G HA2 0.009 1.869 3.960 -3.501 0.000 0.146 11 G HA3 0.009 3.431 3.960 -0.896 0.000 0.146 11 G C -2.334 172.083 174.900 -0.805 0.000 1.192 11 G CA 0.665 44.793 45.100 -1.620 0.000 1.063 11 G HN -0.738 7.600 8.290 0.080 0.000 0.538 12 T N -0.050 114.414 114.554 -0.150 0.000 2.853 12 T HA -0.220 4.452 4.350 0.537 0.000 0.298 12 T C 0.096 174.880 174.700 0.139 0.000 0.978 12 T CA 0.851 63.098 62.100 0.245 0.000 1.152 12 T CB -0.293 68.694 68.868 0.197 0.000 0.914 12 T HN -0.129 8.021 8.240 -0.151 0.000 0.539 13 K N 3.246 123.750 120.400 0.173 0.000 3.020 13 K HA -0.431 3.948 4.320 0.099 0.000 0.266 13 K C -1.233 175.419 176.600 0.086 0.000 1.067 13 K CA 1.181 57.532 56.287 0.105 0.000 0.780 13 K CB -0.609 31.934 32.500 0.073 0.000 1.220 13 K HN 0.701 9.092 8.250 0.235 0.000 0.483 14 S N -3.448 112.324 115.700 0.120 0.000 2.619 14 S HA 0.230 4.882 4.470 0.055 -0.149 0.280 14 S C -2.412 172.240 174.600 0.087 0.000 1.150 14 S CA -0.780 57.477 58.200 0.095 0.000 0.978 14 S CB 2.435 65.684 63.200 0.082 0.000 1.041 14 S HN -0.738 7.657 8.310 0.193 0.031 0.485 15 I N 5.308 125.863 120.570 -0.025 0.000 2.537 15 I HA 0.185 4.059 4.170 -0.493 0.000 0.276 15 I C -1.803 174.279 176.117 -0.059 0.000 1.063 15 I CA -1.344 59.842 61.300 -0.190 0.000 1.144 15 I CB 0.333 38.224 38.000 -0.183 0.000 1.252 15 I HN 0.216 8.345 8.210 -0.001 0.081 0.480 16 G N 7.030 115.845 108.800 0.025 0.000 2.744 16 G HA2 0.283 4.408 3.960 0.023 0.000 0.309 16 G HA3 0.283 4.292 3.960 0.081 0.000 0.309 16 G C -2.814 172.141 174.900 0.092 0.000 1.328 16 G CA -0.938 44.197 45.100 0.058 0.000 1.034 16 G HN -0.097 8.253 8.290 0.100 0.000 0.518 17 V N 3.971 123.902 119.914 0.029 0.000 3.181 17 V HA 0.311 4.537 4.120 0.063 -0.069 0.308 17 V C -3.167 172.860 176.094 -0.112 0.000 1.214 17 V CA -3.346 58.947 62.300 -0.012 0.000 1.053 17 V CB 3.843 35.675 31.823 0.015 0.000 1.069 17 V HN -0.480 7.708 8.190 -0.003 0.000 0.441 18 A N 1.367 124.061 122.820 -0.210 0.000 2.371 18 A HA 0.791 5.156 4.320 -0.119 -0.116 0.311 18 A C -2.402 175.016 177.584 -0.276 0.000 1.068 18 A CA -2.104 49.831 52.037 -0.170 0.000 0.744 18 A CB 3.104 22.055 19.000 -0.081 0.000 1.239 18 A HN 0.920 8.787 8.150 -0.294 0.107 0.435 19 V N 1.842 121.636 119.914 -0.199 0.000 2.427 19 V HA 0.142 4.075 4.120 -0.311 0.000 0.286 19 V C -1.159 174.869 176.094 -0.111 0.000 1.034 19 V CA -0.344 61.831 62.300 -0.208 0.000 0.893 19 V CB 2.029 33.757 31.823 -0.159 0.000 0.982 19 V HN 1.094 9.065 8.190 -0.137 0.137 0.452 20 G N 4.777 113.515 108.800 -0.102 0.000 2.415 20 G HA2 0.561 4.716 3.960 0.098 0.000 0.327 20 G HA3 0.561 4.574 3.960 0.089 0.000 0.327 20 G C -2.817 172.081 174.900 -0.003 0.000 1.182 20 G CA -1.620 43.499 45.100 0.032 0.000 0.924 20 G HN 0.547 8.733 8.290 -0.173 0.000 0.470 21 Q N 4.054 123.879 119.800 0.043 0.000 2.357 21 Q HA 0.399 4.696 4.340 -0.071 0.000 0.266 21 Q C -0.793 175.256 176.000 0.081 0.000 1.021 21 Q CA -1.456 54.329 55.803 -0.030 0.000 0.784 21 Q CB 3.098 31.744 28.738 -0.155 0.000 1.243 21 Q HN 0.680 9.011 8.270 0.102 0.000 0.465 22 R N 6.071 126.633 120.500 0.104 0.000 4.263 22 R HA -0.065 4.428 4.340 0.255 0.000 0.248 22 R C -0.260 176.090 176.300 0.083 0.000 1.796 22 R CA 0.536 56.737 56.100 0.168 0.000 1.518 22 R CB -1.243 29.169 30.300 0.187 0.000 1.342 22 R HN 0.696 9.000 8.270 0.057 0.000 0.706 23 I N -5.805 114.782 120.570 0.027 0.000 3.718 23 I HA 0.561 4.917 4.170 0.026 -0.170 0.297 23 I C 0.617 176.729 176.117 -0.008 0.000 1.220 23 I CA 0.924 62.225 61.300 0.002 0.000 1.381 23 I CB 2.000 39.972 38.000 -0.046 0.000 1.238 23 I HN -0.336 7.776 8.210 0.009 0.103 0.448 24 T N -2.552 111.989 114.554 -0.023 0.000 2.959 24 T HA 0.088 4.420 4.350 -0.029 0.000 0.254 24 T C 1.293 175.971 174.700 -0.038 0.000 1.003 24 T CA 0.206 62.286 62.100 -0.034 0.000 0.950 24 T CB 2.079 70.915 68.868 -0.054 0.000 1.090 24 T HN -0.569 7.656 8.240 -0.026 0.000 0.503 25 G N 4.227 113.021 108.800 -0.010 0.000 2.164 25 G HA2 -0.326 3.642 3.960 0.012 0.000 0.212 25 G HA3 -0.326 3.552 3.960 -0.138 0.000 0.212 25 G C -1.111 173.733 174.900 -0.093 0.000 1.031 25 G CA 0.104 45.165 45.100 -0.065 0.000 0.730 25 G HN -0.343 7.963 8.290 0.025 0.000 0.501 26 T N -1.349 113.204 114.554 -0.001 0.000 2.924 26 T HA 0.285 4.606 4.350 -0.048 0.000 0.291 26 T C -2.133 172.609 174.700 0.070 0.000 1.045 26 T CA -1.965 60.130 62.100 -0.008 0.000 1.015 26 T CB 2.614 71.457 68.868 -0.042 0.000 1.103 26 T HN -0.730 7.524 8.240 0.023 0.000 0.496 27 A N 2.003 124.858 122.820 0.058 0.000 2.319 27 A HA 0.751 5.283 4.320 0.071 -0.169 0.310 27 A C -0.502 177.080 177.584 -0.003 0.000 1.152 27 A CA -1.303 50.774 52.037 0.066 0.000 0.783 27 A CB 1.988 21.066 19.000 0.130 0.000 1.184 27 A HN 0.269 8.432 8.150 0.022 0.000 0.474 28 R N 1.647 122.124 120.500 -0.038 0.000 2.500 28 R HA 0.510 4.824 4.340 -0.043 0.000 0.275 28 R C -2.236 174.031 176.300 -0.055 0.000 1.051 28 R CA -3.893 52.176 56.100 -0.052 0.000 1.088 28 R CB -0.004 30.253 30.300 -0.071 0.000 1.063 28 R HN 0.877 9.025 8.270 -0.049 0.093 0.511 29 P HA 0.216 4.607 4.420 -0.047 0.000 0.294 29 P C -1.604 175.667 177.300 -0.048 0.000 1.294 29 P CA -1.004 62.071 63.100 -0.043 0.000 0.827 29 P CB 0.969 32.653 31.700 -0.026 0.000 0.992 30 L N 4.038 125.226 121.223 -0.058 0.000 2.325 30 L HA 0.594 4.910 4.340 -0.040 0.000 0.279 30 L C -1.476 175.378 176.870 -0.026 0.000 1.054 30 L CA -3.252 51.559 54.840 -0.049 0.000 0.804 30 L CB 1.805 43.816 42.059 -0.079 0.000 1.200 30 L HN 0.878 8.969 8.230 -0.065 0.100 0.436 31 P HA -0.121 4.295 4.420 -0.007 0.000 0.273 31 P C -0.844 176.451 177.300 -0.008 0.000 1.237 31 P CA 0.048 63.143 63.100 -0.009 0.000 0.813 31 P CB 0.500 32.198 31.700 -0.003 0.000 0.930 32 A N -2.017 120.802 122.820 -0.002 0.000 2.483 32 A HA -0.085 4.239 4.320 0.006 0.000 0.238 32 A C 1.654 179.239 177.584 0.001 0.000 1.070 32 A CA -0.158 51.881 52.037 0.003 0.000 0.770 32 A CB 0.915 19.918 19.000 0.006 0.000 1.008 32 A HN 0.100 8.250 8.150 -0.001 0.000 0.497 33 I N 1.131 121.707 120.570 0.010 0.000 3.270 33 I HA -0.267 4.041 4.170 0.001 -0.138 0.312 33 I C -1.578 174.547 176.117 0.014 0.000 0.942 33 I CA 0.950 62.259 61.300 0.015 0.000 2.841 33 I CB -1.451 36.571 38.000 0.037 0.000 1.738 33 I HN 0.621 8.841 8.210 0.016 0.000 1.287 34 K N 4.606 125.010 120.400 0.006 0.000 2.656 34 K HA 0.222 4.554 4.320 0.019 0.000 0.241 34 K C -1.994 174.613 176.600 0.011 0.000 0.967 34 K CA -1.387 54.907 56.287 0.013 0.000 0.946 34 K CB 0.778 33.285 32.500 0.013 0.000 1.164 34 K HN 0.102 8.285 8.250 -0.003 0.065 0.459 35 A N 5.046 127.877 122.820 0.018 0.000 2.271 35 A HA 0.070 4.399 4.320 0.015 0.000 0.288 35 A C -0.700 176.901 177.584 0.029 0.000 1.094 35 A CA -1.053 50.997 52.037 0.022 0.000 0.828 35 A CB 2.457 21.478 19.000 0.035 0.000 1.091 35 A HN -0.234 7.931 8.150 0.026 0.000 0.493 36 Q N -0.814 119.005 119.800 0.032 0.000 2.323 36 Q HA -0.090 4.266 4.340 0.027 0.000 0.257 36 Q C 0.216 176.234 176.000 0.030 0.000 1.022 36 Q CA -0.020 55.802 55.803 0.031 0.000 0.919 36 Q CB 0.251 29.010 28.738 0.035 0.000 1.220 36 Q HN 0.122 8.413 8.270 0.036 0.000 0.427 37 D N 5.089 125.505 120.400 0.026 0.000 2.860 37 D HA -0.327 4.327 4.640 0.022 0.000 0.229 37 D C -0.301 176.015 176.300 0.027 0.000 1.169 37 D CA 1.409 55.423 54.000 0.024 0.000 0.737 37 D CB -0.993 39.820 40.800 0.021 0.000 1.080 37 D HN 0.807 9.192 8.370 0.025 0.000 0.424 38 G N -6.285 102.536 108.800 0.035 0.000 2.163 38 G HA2 -0.398 3.598 3.960 0.061 0.000 0.213 38 G HA3 -0.398 3.584 3.960 0.037 0.000 0.213 38 G C -0.268 174.657 174.900 0.042 0.000 0.991 38 G CA -0.243 44.884 45.100 0.045 0.000 0.653 38 G HN -0.187 8.084 8.290 0.036 0.040 0.518 39 T N 5.396 119.971 114.554 0.035 0.000 2.781 39 T HA 0.314 4.668 4.350 0.008 0.000 0.305 39 T C -2.298 172.430 174.700 0.046 0.000 1.001 39 T CA -2.194 59.925 62.100 0.032 0.000 0.950 39 T CB 0.992 69.883 68.868 0.039 0.000 0.955 39 T HN 0.149 8.195 8.240 0.035 0.215 0.471 40 P HA 0.093 4.511 4.420 -0.003 0.000 0.274 40 P C -1.551 175.796 177.300 0.078 0.000 1.237 40 P CA -0.946 62.168 63.100 0.023 0.000 0.793 40 P CB 1.078 32.778 31.700 -0.001 0.000 0.977 41 D N 0.103 120.536 120.400 0.056 0.000 2.380 41 D HA -0.157 4.555 4.640 0.119 0.000 0.270 41 D C 0.210 176.633 176.300 0.205 0.000 1.363 41 D CA 0.989 55.054 54.000 0.108 0.000 1.057 41 D CB -1.723 39.113 40.800 0.059 0.000 1.096 41 D HN 0.272 8.639 8.370 -0.004 0.000 0.524 42 W N 5.415 126.720 121.300 0.009 0.000 2.737 42 W HA -0.095 4.569 4.660 0.005 0.000 0.262 42 W C -0.276 176.261 176.519 0.031 0.000 1.282 42 W CA 2.702 60.059 57.345 0.021 0.000 1.386 42 W CB 0.681 30.167 29.460 0.043 0.000 1.099 42 W HN 0.180 8.563 8.180 0.352 0.007 0.621 43 N N -0.460 118.305 118.700 0.109 0.000 2.333 43 N HA -0.179 4.491 4.740 -0.117 0.000 0.178 43 N C 1.490 176.990 175.510 -0.017 0.000 1.018 43 N CA 2.664 55.705 53.050 -0.016 0.000 0.882 43 N CB -0.684 37.825 38.487 0.037 0.000 0.984 43 N HN 0.065 8.528 8.380 0.188 0.030 0.434 44 I N -0.110 120.478 120.570 0.030 0.000 2.162 44 I HA -0.335 3.848 4.170 0.022 0.000 0.238 44 I C 1.745 177.879 176.117 0.027 0.000 1.076 44 I CA 2.680 63.998 61.300 0.030 0.000 1.353 44 I CB -0.672 37.355 38.000 0.045 0.000 1.063 44 I HN -0.262 7.967 8.210 0.066 0.020 0.408 45 I N -1.016 119.587 120.570 0.054 0.000 2.202 45 I HA -0.546 3.671 4.170 0.077 0.000 0.242 45 I C 1.575 177.674 176.117 -0.030 0.000 1.091 45 I CA 4.696 66.042 61.300 0.076 0.000 1.368 45 I CB -0.064 38.071 38.000 0.225 0.000 1.058 45 I HN -0.689 7.571 8.210 0.082 0.000 0.410 46 E N -0.369 119.737 120.200 -0.157 0.000 2.097 46 E HA -0.486 3.598 4.350 -0.444 0.000 0.196 46 E C 2.374 178.865 176.600 -0.181 0.000 1.000 46 E CA 3.840 60.045 56.400 -0.326 0.000 0.804 46 E CB -0.471 28.919 29.700 -0.516 0.000 0.740 46 E HN -0.520 7.753 8.360 -0.145 0.000 0.454 47 R N -2.972 117.465 120.500 -0.105 0.000 2.081 47 R HA -0.288 4.004 4.340 -0.080 0.000 0.235 47 R C 2.364 178.670 176.300 0.010 0.000 1.131 47 R CA 3.354 59.421 56.100 -0.054 0.000 0.960 47 R CB -0.105 30.181 30.300 -0.023 0.000 0.856 47 R HN -0.585 7.619 8.270 -0.099 0.007 0.436 48 L N -1.173 120.098 121.223 0.080 0.000 2.341 48 L HA -0.022 4.609 4.340 0.485 0.000 0.214 48 L C 1.387 178.394 176.870 0.228 0.000 1.115 48 L CA 2.375 57.374 54.840 0.264 0.000 0.820 48 L CB -0.869 41.289 42.059 0.165 0.000 0.944 48 L HN -0.749 7.426 8.230 0.042 0.080 0.452 49 L N 0.335 121.588 121.223 0.051 0.000 2.007 49 L HA -0.309 4.051 4.340 0.034 0.000 0.205 49 L C 1.789 178.651 176.870 -0.015 0.000 1.073 49 L CA 3.546 58.380 54.840 -0.009 0.000 0.744 49 L CB 0.212 42.182 42.059 -0.149 0.000 0.898 49 L HN 0.507 8.502 8.230 -0.007 0.230 0.435 50 K N -2.444 117.910 120.400 -0.077 0.000 2.044 50 K HA -0.185 4.128 4.320 -0.012 0.000 0.204 50 K C 2.416 178.972 176.600 -0.074 0.000 1.049 50 K CA 2.898 59.159 56.287 -0.044 0.000 0.945 50 K CB 0.209 32.692 32.500 -0.029 0.000 0.724 50 K HN -0.056 8.118 8.250 -0.128 0.000 0.440 51 E N 0.438 120.547 120.200 -0.151 0.000 2.171 51 E HA -0.234 3.919 4.350 -0.328 0.000 0.197 51 E C 0.775 177.048 176.600 -0.544 0.000 0.997 51 E CA 2.624 58.791 56.400 -0.388 0.000 0.810 51 E CB -0.320 29.085 29.700 -0.492 0.000 0.738 51 E HN -0.440 7.851 8.360 -0.116 0.000 0.467 52 W N -3.635 117.649 121.300 -0.027 0.000 3.132 52 W HA 0.129 4.782 4.660 -0.012 0.000 0.364 52 W C -1.694 174.814 176.519 -0.018 0.000 1.129 52 W CA -1.066 56.267 57.345 -0.020 0.000 1.815 52 W CB 0.714 30.159 29.460 -0.025 0.000 1.099 52 W HN -0.781 7.413 8.180 0.068 0.027 0.605 53 Q N -2.917 116.959 119.800 0.127 0.000 2.867 53 Q HA -0.245 4.128 4.340 0.054 0.000 0.141 53 Q C -2.664 173.383 176.000 0.079 0.000 1.519 53 Q CA 0.410 56.263 55.803 0.084 0.000 0.471 53 Q CB 0.100 28.890 28.738 0.086 0.000 0.652 53 Q HN -0.326 7.764 8.270 0.060 0.216 0.319 54 P HA 0.135 4.694 4.420 0.002 -0.138 0.273 54 P C -1.584 175.712 177.300 -0.007 0.000 1.319 54 P CA -0.335 62.766 63.100 0.003 0.000 0.885 54 P CB -0.228 31.456 31.700 -0.026 0.000 1.015 55 D N 3.749 124.137 120.400 -0.020 0.000 2.123 55 D HA -0.177 4.466 4.640 0.006 0.000 0.200 55 D C 0.031 176.288 176.300 -0.072 0.000 0.976 55 D CA 1.669 55.654 54.000 -0.025 0.000 0.831 55 D CB 1.573 42.360 40.800 -0.022 0.000 0.974 55 D HN 0.922 9.128 8.370 -0.019 0.152 0.469 56 E N -4.479 115.627 120.200 -0.158 0.000 2.390 56 E HA 0.145 4.414 4.350 -0.136 0.000 0.280 56 E C -2.322 174.132 176.600 -0.243 0.000 0.992 56 E CA -1.031 55.244 56.400 -0.209 0.000 0.790 56 E CB 3.974 33.497 29.700 -0.295 0.000 1.248 56 E HN -0.850 7.401 8.360 -0.181 0.000 0.447 57 I N 1.235 121.706 120.570 -0.164 0.000 2.582 57 I HA 0.710 5.006 4.170 -0.066 -0.166 0.292 57 I C -1.270 174.837 176.117 -0.016 0.000 1.066 57 I CA -1.417 59.855 61.300 -0.047 0.000 1.053 57 I CB 3.694 41.731 38.000 0.063 0.000 1.241 57 I HN -0.124 7.994 8.210 -0.154 0.000 0.421 58 I N 4.642 125.248 120.570 0.060 0.000 2.410 58 I HA 0.740 5.149 4.170 0.060 -0.204 0.286 58 I C -1.355 174.915 176.117 0.256 0.000 1.009 58 I CA -2.478 58.877 61.300 0.091 0.000 1.111 58 I CB 0.618 38.627 38.000 0.014 0.000 1.262 58 I HN 0.861 9.004 8.210 0.077 0.114 0.443 59 V N 5.703 125.749 119.914 0.221 0.000 2.962 59 V HA 0.822 5.388 4.120 0.415 -0.198 0.313 59 V C -1.220 174.926 176.094 0.086 0.000 1.099 59 V CA -2.113 60.331 62.300 0.240 0.000 0.971 59 V CB 4.430 36.353 31.823 0.167 0.000 1.028 59 V HN 0.980 9.151 8.190 0.147 0.108 0.430 60 G N 1.833 110.616 108.800 -0.029 0.000 2.306 60 G HA2 0.093 3.918 3.960 -0.226 0.000 0.340 60 G HA3 0.093 4.053 3.960 -0.000 0.000 0.340 60 G C -2.989 171.872 174.900 -0.065 0.000 1.630 60 G CA 0.256 45.299 45.100 -0.095 0.000 0.937 60 G HN -0.509 7.764 8.290 -0.028 0.000 0.693 61 L N 0.308 121.451 121.223 -0.133 0.000 2.264 61 L HA 0.743 5.261 4.340 0.013 -0.170 0.287 61 L C -2.003 174.854 176.870 -0.022 0.000 1.039 61 L CA -3.498 51.310 54.840 -0.053 0.000 0.829 61 L CB 0.598 42.595 42.059 -0.104 0.000 1.211 61 L HN -0.241 7.866 8.230 -0.206 0.000 0.427 62 P HA 0.203 4.615 4.420 -0.013 0.000 0.291 62 P C -1.901 175.405 177.300 0.011 0.000 1.340 62 P CA -0.737 62.368 63.100 0.008 0.000 0.799 62 P CB 0.483 32.200 31.700 0.028 0.000 0.917 63 L N 2.792 124.013 121.223 -0.002 0.000 2.410 63 L HA 0.144 4.491 4.340 0.011 0.000 0.270 63 L C -1.674 175.195 176.870 -0.001 0.000 0.983 63 L CA -1.344 53.497 54.840 0.003 0.000 0.822 63 L CB 3.624 45.682 42.059 -0.001 0.000 1.285 63 L HN 0.033 8.256 8.230 -0.011 0.000 0.409 64 N N 3.312 122.013 118.700 0.002 0.000 2.430 64 N HA -0.047 4.866 4.740 -0.004 -0.176 0.265 64 N C -0.739 174.770 175.510 -0.000 0.000 1.100 64 N CA 0.593 53.643 53.050 -0.000 0.000 0.961 64 N CB 0.555 39.044 38.487 0.003 0.000 1.075 64 N HN 0.219 8.603 8.380 0.007 0.000 0.478 65 M N 4.832 124.430 119.600 -0.003 0.000 2.248 65 M HA -0.001 4.479 4.480 -0.001 0.000 0.265 65 M C 0.756 177.056 176.300 -0.001 0.000 1.079 65 M CA 2.309 57.608 55.300 -0.002 0.000 1.150 65 M CB 0.896 33.493 32.600 -0.004 0.000 1.366 65 M HN 0.450 8.737 8.290 -0.005 0.000 0.433 66 D N -3.027 117.372 120.400 -0.002 0.000 2.398 66 D HA 0.175 4.814 4.640 -0.001 0.000 0.210 66 D C 0.405 176.705 176.300 -0.001 0.000 1.094 66 D CA 0.105 54.104 54.000 -0.002 0.000 0.839 66 D CB 0.730 41.528 40.800 -0.003 0.000 0.963 66 D HN -0.096 8.272 8.370 -0.004 0.000 0.506 67 G N -2.103 106.696 108.800 -0.001 0.000 2.284 67 G HA2 -0.311 3.650 3.960 0.003 0.000 0.216 67 G HA3 -0.311 3.649 3.960 0.001 0.000 0.216 67 G C -0.550 174.349 174.900 -0.001 0.000 1.009 67 G CA 0.213 45.313 45.100 0.001 0.000 0.625 67 G HN -0.246 7.994 8.290 -0.001 0.049 0.501 68 T N -0.882 113.669 114.554 -0.004 0.000 2.855 68 T HA 0.166 4.511 4.350 -0.007 0.000 0.275 68 T C -0.705 173.989 174.700 -0.010 0.000 1.022 68 T CA -1.931 60.165 62.100 -0.007 0.000 0.977 68 T CB 1.166 70.029 68.868 -0.008 0.000 1.559 68 T HN -0.605 7.548 8.240 -0.004 0.085 0.600 69 E N 0.475 120.667 120.200 -0.014 0.000 2.485 69 E HA -0.229 4.109 4.350 -0.021 0.000 0.266 69 E C -0.836 175.755 176.600 -0.015 0.000 1.137 69 E CA 1.792 58.181 56.400 -0.017 0.000 1.010 69 E CB 0.380 30.069 29.700 -0.018 0.000 0.986 69 E HN 0.125 8.477 8.360 -0.014 0.000 0.460 70 Q N -0.845 118.944 119.800 -0.018 0.000 2.374 70 Q HA 0.408 4.740 4.340 -0.013 0.000 0.250 70 Q C -2.456 173.533 176.000 -0.017 0.000 0.918 70 Q CA -2.050 53.743 55.803 -0.016 0.000 0.778 70 Q CB 0.785 29.514 28.738 -0.015 0.000 1.328 70 Q HN 0.169 8.426 8.270 -0.023 0.000 0.445 71 P HA -0.018 4.392 4.420 -0.016 0.000 0.237 71 P C 0.850 178.142 177.300 -0.013 0.000 1.178 71 P CA 0.991 64.083 63.100 -0.014 0.000 0.766 71 P CB 0.331 32.024 31.700 -0.011 0.000 0.876 72 L N -0.922 120.293 121.223 -0.013 0.000 2.201 72 L HA -0.143 4.191 4.340 -0.009 0.000 0.212 72 L C 1.340 178.202 176.870 -0.014 0.000 1.105 72 L CA 2.475 57.308 54.840 -0.011 0.000 0.775 72 L CB -0.526 41.527 42.059 -0.011 0.000 0.913 72 L HN -0.140 8.009 8.230 -0.013 0.073 0.440 73 T N 0.628 115.171 114.554 -0.019 0.000 2.918 73 T HA -0.471 3.862 4.350 -0.028 0.000 0.271 73 T C 0.876 175.566 174.700 -0.017 0.000 1.104 73 T CA 3.773 65.859 62.100 -0.023 0.000 1.114 73 T CB -0.444 68.407 68.868 -0.030 0.000 0.855 73 T HN -0.648 7.551 8.240 -0.019 0.029 0.518 74 A N 1.348 124.161 122.820 -0.012 0.000 1.958 74 A HA -0.374 3.941 4.320 -0.008 0.000 0.221 74 A C 1.931 179.515 177.584 -0.000 0.000 1.178 74 A CA 2.950 54.983 52.037 -0.007 0.000 0.642 74 A CB -0.839 18.156 19.000 -0.007 0.000 0.816 74 A HN -0.553 7.536 8.150 -0.013 0.053 0.453 75 R N -3.735 116.766 120.500 0.002 0.000 2.148 75 R HA -0.177 4.174 4.340 0.019 0.000 0.223 75 R C 2.062 178.381 176.300 0.032 0.000 1.088 75 R CA 2.062 58.172 56.100 0.017 0.000 0.985 75 R CB -0.213 30.095 30.300 0.014 0.000 0.880 75 R HN -0.251 7.998 8.270 -0.003 0.019 0.451 76 A N 0.604 123.425 122.820 0.001 0.000 1.855 76 A HA -0.249 4.037 4.320 -0.056 0.000 0.215 76 A C 1.928 179.525 177.584 0.021 0.000 1.191 76 A CA 2.949 54.972 52.037 -0.024 0.000 0.613 76 A CB -0.492 18.474 19.000 -0.057 0.000 0.829 76 A HN 0.331 8.308 8.150 -0.011 0.166 0.442 77 R N -2.312 118.196 120.500 0.013 0.000 2.096 77 R HA -0.398 3.958 4.340 0.026 0.000 0.240 77 R C 2.695 179.017 176.300 0.037 0.000 1.139 77 R CA 3.398 59.512 56.100 0.023 0.000 0.952 77 R CB -0.360 29.945 30.300 0.009 0.000 0.854 77 R HN -0.299 7.971 8.270 0.001 0.000 0.436 78 K N -1.960 118.458 120.400 0.029 0.000 2.211 78 K HA -0.296 4.020 4.320 -0.008 0.000 0.204 78 K C 2.032 178.633 176.600 0.002 0.000 1.047 78 K CA 2.955 59.247 56.287 0.007 0.000 0.935 78 K CB -0.146 32.353 32.500 -0.000 0.000 0.728 78 K HN -0.780 7.484 8.250 0.024 0.000 0.452 79 F N -0.373 119.514 119.950 -0.105 0.000 2.134 79 F HA -0.375 4.078 4.527 -0.123 0.000 0.299 79 F C 0.523 176.235 175.800 -0.148 0.000 1.097 79 F CA 3.245 61.154 58.000 -0.152 0.000 1.264 79 F CB -0.065 38.788 39.000 -0.245 0.000 1.001 79 F HN -0.415 7.836 8.300 0.167 0.149 0.479 80 A N -1.858 121.041 122.820 0.131 0.000 1.940 80 A HA -0.460 3.922 4.320 0.104 0.000 0.219 80 A C 1.580 179.178 177.584 0.024 0.000 1.176 80 A CA 3.043 55.125 52.037 0.075 0.000 0.631 80 A CB -0.950 18.093 19.000 0.072 0.000 0.814 80 A HN -0.384 7.767 8.150 0.147 0.087 0.446 81 N N -3.568 115.128 118.700 -0.006 0.000 2.381 81 N HA -0.264 4.508 4.740 0.053 0.000 0.182 81 N C 1.651 177.116 175.510 -0.075 0.000 1.025 81 N CA 2.768 55.809 53.050 -0.015 0.000 0.888 81 N CB 0.248 38.708 38.487 -0.045 0.000 0.965 81 N HN -0.509 7.745 8.380 -0.007 0.122 0.438 82 R N -0.215 120.163 120.500 -0.203 0.000 2.052 82 R HA -0.236 3.977 4.340 -0.211 0.000 0.226 82 R C 2.294 178.476 176.300 -0.196 0.000 1.145 82 R CA 3.515 59.443 56.100 -0.287 0.000 0.952 82 R CB 0.225 30.169 30.300 -0.594 0.000 0.847 82 R HN -0.147 7.793 8.270 -0.257 0.176 0.431 83 I N -3.658 116.783 120.570 -0.216 0.000 2.530 83 I HA -0.540 3.597 4.170 -0.055 0.000 0.257 83 I C 1.141 177.325 176.117 0.112 0.000 1.179 83 I CA 3.563 64.838 61.300 -0.041 0.000 1.440 83 I CB -0.729 37.267 38.000 -0.006 0.000 1.087 83 I HN -0.653 7.343 8.210 -0.355 0.000 0.440 84 H N 2.651 121.712 119.070 -0.015 0.000 2.284 84 H HA -0.200 4.399 4.556 0.072 0.000 0.304 84 H C 2.111 177.467 175.328 0.047 0.000 1.069 84 H CA 2.468 58.536 56.048 0.034 0.000 1.327 84 H CB 0.736 30.498 29.762 0.001 0.000 1.387 84 H HN -0.517 7.801 8.280 0.129 0.040 0.498 85 G N -2.821 106.060 108.800 0.136 0.000 2.498 85 G HA2 -0.297 3.671 3.960 0.014 0.000 0.219 85 G HA3 -0.297 3.635 3.960 -0.047 0.000 0.219 85 G C 0.789 175.730 174.900 0.069 0.000 1.119 85 G CA 1.118 46.234 45.100 0.027 0.000 0.766 85 G HN -0.409 7.928 8.290 0.077 0.000 0.552 86 R N -0.963 119.599 120.500 0.103 0.000 2.073 86 R HA -0.111 4.255 4.340 0.043 0.000 0.229 86 R C 0.528 177.000 176.300 0.287 0.000 1.120 86 R CA 1.999 58.175 56.100 0.126 0.000 0.967 86 R CB 0.646 30.986 30.300 0.066 0.000 0.862 86 R HN -0.456 7.717 8.270 0.107 0.161 0.436 87 F N -3.106 116.967 119.950 0.204 0.000 2.746 87 F HA 0.147 4.805 4.527 0.218 0.000 0.313 87 F C -0.145 175.741 175.800 0.143 0.000 1.095 87 F CA 0.225 58.347 58.000 0.203 0.000 1.224 87 F CB 2.048 41.180 39.000 0.221 0.000 1.060 87 F HN -0.804 7.752 8.300 0.427 0.000 0.584 88 G N 1.330 110.331 108.800 0.335 0.000 2.212 88 G HA2 -0.383 3.832 3.960 0.369 0.000 0.255 88 G HA3 -0.383 3.688 3.960 0.186 0.000 0.255 88 G C -1.232 173.839 174.900 0.284 0.000 1.062 88 G CA 0.388 45.668 45.100 0.299 0.000 0.815 88 G HN 0.257 8.658 8.290 0.356 0.102 0.497 89 V N -5.096 114.944 119.914 0.210 0.000 2.713 89 V HA 0.340 4.503 4.120 0.071 0.000 0.307 89 V C -0.336 175.513 176.094 -0.409 0.000 1.052 89 V CA -3.318 58.980 62.300 -0.004 0.000 0.967 89 V CB 1.867 33.707 31.823 0.030 0.000 1.019 89 V HN -0.958 7.398 8.190 0.277 0.000 0.459 90 E N 4.106 124.150 120.200 -0.260 0.000 1.775 90 E HA -0.062 4.034 4.350 -0.423 0.000 0.266 90 E C -1.361 175.052 176.600 -0.313 0.000 1.191 90 E CA -0.411 55.799 56.400 -0.316 0.000 1.048 90 E CB -0.316 29.314 29.700 -0.116 0.000 1.081 90 E HN 0.289 8.581 8.360 -0.114 0.000 0.434 91 V N 4.773 124.411 119.914 -0.460 0.000 2.785 91 V HA -0.007 4.185 4.120 -0.117 -0.141 0.300 91 V C -0.797 175.240 176.094 -0.095 0.000 1.062 91 V CA -1.071 61.115 62.300 -0.190 0.000 1.029 91 V CB 1.870 33.607 31.823 -0.142 0.000 1.024 91 V HN -0.252 7.335 8.190 -0.961 0.026 0.477 92 K N 6.225 126.601 120.400 -0.041 0.000 2.427 92 K HA 0.377 4.682 4.320 -0.025 0.000 0.252 92 K C -2.117 174.508 176.600 0.043 0.000 0.931 92 K CA -1.992 54.281 56.287 -0.023 0.000 0.793 92 K CB 3.278 35.732 32.500 -0.076 0.000 1.211 92 K HN 0.383 8.524 8.250 -0.016 0.099 0.426 93 L N 5.001 126.256 121.223 0.054 0.000 2.292 93 L HA 0.715 5.372 4.340 0.094 -0.261 0.284 93 L C -0.621 176.330 176.870 0.134 0.000 1.065 93 L CA -1.422 53.468 54.840 0.083 0.000 0.806 93 L CB 0.976 43.066 42.059 0.052 0.000 1.175 93 L HN 0.358 8.609 8.230 0.036 0.000 0.431 94 H N 7.360 126.448 119.070 0.030 0.000 2.742 94 H HA -0.047 4.531 4.556 0.038 0.000 0.302 94 H C -1.464 173.879 175.328 0.024 0.000 1.069 94 H CA -0.127 55.942 56.048 0.036 0.000 1.446 94 H CB 1.058 30.851 29.762 0.052 0.000 1.462 94 H HN -0.169 8.246 8.280 0.226 0.000 0.499 95 D N 5.278 125.564 120.400 -0.190 0.000 2.175 95 D HA 0.040 4.588 4.640 -0.153 0.000 0.248 95 D C -0.290 175.793 176.300 -0.361 0.000 1.047 95 D CA -0.589 53.286 54.000 -0.209 0.000 0.883 95 D CB 2.149 42.900 40.800 -0.083 0.000 1.180 95 D HN 0.095 8.439 8.370 -0.044 0.000 0.438 96 E N 3.491 123.543 120.200 -0.246 0.000 1.774 96 E HA -0.063 4.123 4.350 -0.275 0.000 0.265 96 E C 0.074 176.600 176.600 -0.123 0.000 1.207 96 E CA -0.080 56.200 56.400 -0.201 0.000 1.054 96 E CB -1.157 28.473 29.700 -0.117 0.000 1.074 96 E HN 0.414 8.671 8.360 -0.172 0.000 0.433 97 R N 1.087 121.517 120.500 -0.116 0.000 2.240 97 R HA -0.098 4.213 4.340 -0.048 0.000 0.203 97 R C 0.953 177.229 176.300 -0.040 0.000 1.011 97 R CA 1.219 57.286 56.100 -0.055 0.000 1.007 97 R CB -0.003 30.280 30.300 -0.028 0.000 0.911 97 R HN -0.151 7.997 8.270 -0.167 0.022 0.468 98 L N -3.415 117.784 121.223 -0.040 0.000 2.187 98 L HA -0.169 4.153 4.340 -0.031 0.000 0.213 98 L C 0.247 177.099 176.870 -0.030 0.000 1.100 98 L CA 1.683 56.506 54.840 -0.029 0.000 0.765 98 L CB 0.095 42.145 42.059 -0.015 0.000 0.904 98 L HN -0.062 8.103 8.230 -0.052 0.034 0.437 99 S N -3.009 112.671 115.700 -0.033 0.000 2.426 99 S HA 0.187 4.640 4.470 -0.028 0.000 0.236 99 S C -0.876 173.706 174.600 -0.030 0.000 1.368 99 S CA -0.143 58.039 58.200 -0.029 0.000 1.154 99 S CB 0.320 63.504 63.200 -0.027 0.000 1.037 99 S HN -0.686 7.566 8.310 -0.041 0.034 0.481 100 T N 3.080 117.617 114.554 -0.029 0.000 3.408 100 T HA 0.048 4.384 4.350 -0.025 0.000 0.273 100 T C -0.552 174.134 174.700 -0.024 0.000 0.983 100 T CA -0.235 61.850 62.100 -0.025 0.000 1.087 100 T CB 1.188 70.042 68.868 -0.024 0.000 1.170 100 T HN 0.070 8.293 8.240 -0.030 0.000 0.456 101 V N 2.928 122.826 119.914 -0.027 0.000 2.834 101 V HA 0.033 4.139 4.120 -0.024 0.000 0.301 101 V C 0.025 176.099 176.094 -0.032 0.000 1.066 101 V CA -0.157 62.126 62.300 -0.028 0.000 1.052 101 V CB 0.871 32.675 31.823 -0.032 0.000 1.021 101 V HN -0.068 8.105 8.190 -0.029 0.000 0.480 102 E N 5.204 125.385 120.200 -0.031 0.000 2.099 102 E HA -0.003 4.328 4.350 -0.032 0.000 0.191 102 E C -0.473 176.101 176.600 -0.043 0.000 0.962 102 E CA 0.514 56.894 56.400 -0.033 0.000 0.826 102 E CB 0.370 30.054 29.700 -0.025 0.000 0.788 102 E HN 0.221 8.564 8.360 -0.028 0.000 0.461 103 A N -0.017 122.776 122.820 -0.045 0.000 2.387 103 A HA -0.055 4.231 4.320 -0.057 0.000 0.251 103 A C 0.125 177.654 177.584 -0.092 0.000 1.113 103 A CA 0.414 52.414 52.037 -0.061 0.000 0.794 103 A CB 0.419 19.389 19.000 -0.050 0.000 1.069 103 A HN -0.410 7.717 8.150 -0.037 0.000 0.506 104 R N 0.105 120.524 120.500 -0.136 0.000 3.194 104 R HA 0.179 4.414 4.340 -0.176 0.000 0.306 104 R C -0.612 175.486 176.300 -0.336 0.000 1.347 104 R CA 0.077 56.047 56.100 -0.218 0.000 1.540 104 R CB -0.929 29.228 30.300 -0.238 0.000 1.352 104 R HN 0.216 8.410 8.270 -0.128 0.000 0.621 105 S N -0.075 115.496 115.700 -0.215 0.000 2.575 105 S HA 0.142 4.443 4.470 -0.281 0.000 0.237 105 S C 0.210 174.752 174.600 -0.097 0.000 0.975 105 S CA -0.009 58.087 58.200 -0.174 0.000 0.960 105 S CB 0.363 63.531 63.200 -0.054 0.000 0.822 105 S HN 0.061 8.285 8.310 -0.143 0.000 0.472 106 G N 1.104 109.828 108.800 -0.128 0.000 2.613 106 G HA2 -0.023 3.940 3.960 0.005 0.000 0.218 106 G HA3 -0.023 3.909 3.960 -0.047 0.000 0.218 106 G C -1.379 173.502 174.900 -0.031 0.000 1.508 106 G CA -0.337 44.736 45.100 -0.044 0.000 0.788 106 G HN -0.252 7.856 8.290 -0.184 0.072 0.603 107 L N 0.999 122.182 121.223 -0.068 0.000 2.536 107 L HA -0.174 4.176 4.340 0.018 0.000 0.282 107 L C -1.035 175.821 176.870 -0.023 0.000 1.174 107 L CA -0.043 54.782 54.840 -0.024 0.000 0.989 107 L CB -0.913 41.123 42.059 -0.039 0.000 1.311 107 L HN -0.212 7.964 8.230 -0.089 0.000 0.455 108 F N 4.414 124.365 119.950 0.001 0.000 2.453 108 F HA 0.066 4.595 4.527 0.004 0.000 0.284 108 F C 0.637 176.442 175.800 0.009 0.000 1.065 108 F CA -0.109 57.893 58.000 0.004 0.000 1.411 108 F CB 1.831 40.833 39.000 0.002 0.000 1.131 108 F HN -0.566 7.870 8.300 0.227 0.000 0.582 109 E N 0.310 120.660 120.200 0.249 0.000 1.944 109 E HA -0.139 4.288 4.350 0.128 0.000 0.272 109 E C 0.098 176.766 176.600 0.114 0.000 1.195 109 E CA 0.099 56.583 56.400 0.141 0.000 0.926 109 E CB -0.632 29.125 29.700 0.096 0.000 1.051 109 E HN -0.017 8.484 8.360 0.236 0.000 0.404 110 Q N 3.989 123.853 119.800 0.107 0.000 2.234 110 Q HA -0.198 4.188 4.340 0.077 0.000 0.206 110 Q C 0.384 176.427 176.000 0.072 0.000 0.980 110 Q CA 1.234 57.085 55.803 0.080 0.000 0.869 110 Q CB 0.339 29.119 28.738 0.069 0.000 0.912 110 Q HN -0.219 8.125 8.270 0.122 0.000 0.436 111 G N -2.259 106.580 108.800 0.066 0.000 2.329 111 G HA2 0.097 4.088 3.960 0.051 0.000 0.309 111 G HA3 0.097 4.083 3.960 0.043 0.000 0.309 111 G C -1.374 173.566 174.900 0.066 0.000 1.110 111 G CA -0.368 44.765 45.100 0.055 0.000 0.923 111 G HN -0.397 7.903 8.290 0.067 0.030 0.430 112 G N 3.076 111.925 108.800 0.081 0.000 2.347 112 G HA2 -0.184 3.823 3.960 0.078 0.000 0.303 112 G HA3 -0.184 3.843 3.960 0.111 0.000 0.303 112 G C -1.926 173.087 174.900 0.188 0.000 1.481 112 G CA -0.056 45.109 45.100 0.107 0.000 0.914 112 G HN -0.477 7.859 8.290 0.076 0.000 0.638 113 Y N -1.797 118.508 120.300 0.008 0.000 3.491 113 Y HA -0.247 4.304 4.550 0.002 0.000 0.215 113 Y C -1.327 174.576 175.900 0.005 0.000 1.219 113 Y CA -0.154 57.949 58.100 0.006 0.000 1.485 113 Y CB -0.807 37.660 38.460 0.012 0.000 1.450 113 Y HN -0.047 8.337 8.280 0.174 0.000 0.603 114 R N 1.149 121.570 120.500 -0.131 0.000 2.863 114 R HA -0.112 4.153 4.340 -0.125 0.000 0.273 114 R C -0.483 175.644 176.300 -0.288 0.000 1.057 114 R CA 0.473 56.474 56.100 -0.166 0.000 1.191 114 R CB 0.636 30.890 30.300 -0.078 0.000 1.104 114 R HN -0.309 7.922 8.270 -0.038 0.015 0.519 115 A N 1.864 124.556 122.820 -0.215 0.000 2.512 115 A HA 0.033 4.237 4.320 -0.193 0.000 0.290 115 A C -1.839 175.676 177.584 -0.115 0.000 1.041 115 A CA -0.476 51.439 52.037 -0.204 0.000 0.911 115 A CB 1.159 19.982 19.000 -0.297 0.000 1.407 115 A HN 0.236 8.297 8.150 -0.148 0.000 0.398 116 L N 1.768 122.939 121.223 -0.087 0.000 2.745 116 L HA -0.091 4.219 4.340 -0.049 0.000 0.273 116 L C -0.478 176.363 176.870 -0.048 0.000 1.156 116 L CA 1.314 56.120 54.840 -0.057 0.000 0.982 116 L CB -1.258 40.772 42.059 -0.048 0.000 1.295 116 L HN 0.142 8.317 8.230 -0.091 0.000 0.483 117 N N 4.870 123.547 118.700 -0.038 0.000 2.864 117 N HA -0.048 4.679 4.740 -0.023 0.000 0.247 117 N C -0.981 174.519 175.510 -0.016 0.000 1.071 117 N CA 0.170 53.204 53.050 -0.026 0.000 1.056 117 N CB 1.909 40.378 38.487 -0.030 0.000 1.661 117 N HN -0.052 8.306 8.380 -0.037 0.000 0.570 118 K N 2.025 122.419 120.400 -0.010 0.000 2.365 118 K HA 0.279 4.596 4.320 -0.005 0.000 0.195 118 K C -0.521 176.079 176.600 -0.000 0.000 1.079 118 K CA 0.335 56.619 56.287 -0.005 0.000 0.979 118 K CB 0.741 33.237 32.500 -0.005 0.000 0.929 118 K HN 0.459 8.703 8.250 -0.010 0.000 0.523 119 G N 0.064 108.865 108.800 0.001 0.000 2.927 119 G HA2 -0.116 3.849 3.960 0.008 0.000 0.233 119 G HA3 -0.116 3.848 3.960 0.006 0.000 0.233 119 G C -1.436 173.467 174.900 0.005 0.000 3.757 119 G CA 0.065 45.168 45.100 0.005 0.000 0.546 119 G HN -0.417 7.960 8.290 -0.002 -0.088 0.384 120 K N 3.676 124.079 120.400 0.006 0.000 2.123 120 K HA 0.427 4.749 4.320 0.004 0.000 0.259 120 K C 0.059 176.665 176.600 0.011 0.000 0.960 120 K CA -0.863 55.427 56.287 0.006 0.000 0.872 120 K CB 1.943 34.444 32.500 0.002 0.000 1.079 120 K HN -0.111 8.270 8.250 0.006 -0.127 0.440 121 V N -2.521 117.400 119.914 0.011 0.000 3.085 121 V HA 0.383 4.514 4.120 0.019 0.000 0.345 121 V C -0.293 175.809 176.094 0.014 0.000 1.397 121 V CA -0.544 61.765 62.300 0.015 0.000 1.165 121 V CB 0.543 32.375 31.823 0.014 0.000 1.153 121 V HN 0.109 8.304 8.190 0.008 0.000 0.495 122 D N 2.291 122.697 120.400 0.011 0.000 2.994 122 D HA 0.042 4.687 4.640 0.007 0.000 0.240 122 D C -0.810 175.496 176.300 0.010 0.000 1.195 122 D CA -1.053 52.952 54.000 0.007 0.000 0.957 122 D CB -2.015 38.786 40.800 0.002 0.000 1.105 122 D HN -0.009 8.302 8.370 0.009 0.065 0.477 123 S N -1.002 114.709 115.700 0.018 0.000 3.521 123 S HA -0.517 3.977 4.470 0.041 0.000 0.328 123 S C 0.250 174.864 174.600 0.024 0.000 1.165 123 S CA 0.304 58.520 58.200 0.026 0.000 0.941 123 S CB -1.004 62.203 63.200 0.011 0.000 0.951 123 S HN -0.106 8.144 8.310 0.021 0.073 0.539 124 A N -1.205 121.630 122.820 0.024 0.000 1.969 124 A HA -0.337 3.993 4.320 0.016 0.000 0.218 124 A C 1.697 179.304 177.584 0.039 0.000 1.169 124 A CA 2.206 54.257 52.037 0.024 0.000 0.635 124 A CB -0.006 19.006 19.000 0.019 0.000 0.810 124 A HN 0.356 8.492 8.150 0.023 0.028 0.445 125 S N -1.033 114.698 115.700 0.052 0.000 2.399 125 S HA -0.389 4.127 4.470 0.078 0.000 0.231 125 S C 1.542 176.190 174.600 0.079 0.000 1.022 125 S CA 3.681 61.926 58.200 0.074 0.000 0.983 125 S CB -0.419 62.829 63.200 0.080 0.000 0.803 125 S HN 0.067 8.386 8.310 0.048 0.020 0.480 126 A N 2.677 125.537 122.820 0.068 0.000 1.841 126 A HA -0.255 4.117 4.320 0.087 0.000 0.214 126 A C 1.253 178.850 177.584 0.021 0.000 1.195 126 A CA 2.969 55.039 52.037 0.057 0.000 0.611 126 A CB -0.649 18.376 19.000 0.041 0.000 0.835 126 A HN -0.640 7.424 8.150 0.061 0.123 0.443 127 V N -1.835 118.088 119.914 0.015 0.000 2.660 127 V HA -0.396 3.741 4.120 0.028 0.000 0.257 127 V C 1.413 177.536 176.094 0.048 0.000 1.088 127 V CA 3.178 65.495 62.300 0.027 0.000 1.106 127 V CB -0.244 31.590 31.823 0.019 0.000 0.686 127 V HN -0.726 7.472 8.190 0.013 0.000 0.481 128 I N 0.664 121.262 120.570 0.047 0.000 2.277 128 I HA -0.465 3.746 4.170 0.068 0.000 0.243 128 I C 1.652 177.772 176.117 0.006 0.000 1.094 128 I CA 3.391 64.726 61.300 0.058 0.000 1.393 128 I CB -0.031 38.019 38.000 0.083 0.000 1.078 128 I HN -0.436 7.718 8.210 0.046 0.084 0.417 129 I N -0.292 120.267 120.570 -0.018 0.000 2.208 129 I HA -0.653 3.202 4.170 -0.524 0.000 0.245 129 I C 1.851 177.895 176.117 -0.121 0.000 1.097 129 I CA 4.143 65.331 61.300 -0.186 0.000 1.363 129 I CB -0.150 37.838 38.000 -0.020 0.000 1.051 129 I HN 0.377 8.392 8.210 0.033 0.215 0.413 130 L N -0.095 121.132 121.223 0.007 0.000 1.994 130 L HA -0.428 4.054 4.340 0.236 0.000 0.208 130 L C 1.601 178.532 176.870 0.101 0.000 1.071 130 L CA 3.372 58.294 54.840 0.137 0.000 0.745 130 L CB -1.277 40.845 42.059 0.104 0.000 0.892 130 L HN 0.825 8.846 8.230 0.009 0.215 0.431 131 E N -1.876 118.390 120.200 0.110 0.000 2.267 131 E HA -0.393 4.177 4.350 0.367 0.000 0.197 131 E C 2.760 179.383 176.600 0.039 0.000 0.998 131 E CA 2.888 59.380 56.400 0.153 0.000 0.830 131 E CB -0.343 29.422 29.700 0.109 0.000 0.751 131 E HN 0.481 8.705 8.360 0.093 0.191 0.491 132 S N -1.572 114.098 115.700 -0.049 0.000 2.387 132 S HA -0.226 4.245 4.470 0.001 0.000 0.226 132 S C 1.702 176.275 174.600 -0.044 0.000 1.026 132 S CA 3.231 61.383 58.200 -0.080 0.000 0.972 132 S CB 0.077 63.043 63.200 -0.390 0.000 0.814 132 S HN -0.181 7.912 8.310 -0.071 0.174 0.477 133 Y N 1.628 121.848 120.300 -0.132 0.000 2.242 133 Y HA -0.347 4.175 4.550 -0.047 0.000 0.291 133 Y C 1.208 177.056 175.900 -0.087 0.000 1.137 133 Y CA 1.837 59.857 58.100 -0.133 0.000 1.181 133 Y CB -0.926 37.380 38.460 -0.256 0.000 0.989 133 Y HN -0.568 7.619 8.280 0.005 0.097 0.527 134 F N -3.250 116.128 119.950 -0.953 0.000 2.250 134 F HA -0.364 3.716 4.527 -0.745 0.000 0.301 134 F C 1.529 177.190 175.800 -0.231 0.000 1.077 134 F CA 3.269 60.856 58.000 -0.688 0.000 1.348 134 F CB -0.485 38.154 39.000 -0.603 0.000 1.040 134 F HN -0.679 6.936 8.300 -1.126 0.010 0.509 135 E N -3.604 116.614 120.200 0.031 0.000 2.216 135 E HA -0.112 4.268 4.350 0.050 0.000 0.192 135 E C 1.435 178.082 176.600 0.078 0.000 0.988 135 E CA 1.648 58.081 56.400 0.056 0.000 0.834 135 E CB -0.081 29.651 29.700 0.053 0.000 0.772 135 E HN -0.559 7.641 8.360 -0.012 0.153 0.479 136 Q N -3.269 116.604 119.800 0.122 0.000 2.389 136 Q HA -0.069 4.366 4.340 0.159 0.000 0.204 136 Q C 1.218 177.298 176.000 0.133 0.000 0.944 136 Q CA 0.026 55.945 55.803 0.193 0.000 0.908 136 Q CB 0.870 29.810 28.738 0.337 0.000 1.002 136 Q HN -0.379 7.805 8.270 0.109 0.152 0.493 137 G N 0.042 108.918 108.800 0.126 0.000 2.350 137 G HA2 -0.365 3.672 3.960 0.128 0.000 0.298 137 G HA3 -0.365 3.599 3.960 0.007 0.000 0.298 137 G C -1.042 173.861 174.900 0.005 0.000 1.037 137 G CA 0.935 46.078 45.100 0.071 0.000 1.074 137 G HN -0.440 7.786 8.290 0.131 0.142 0.511 138 Y N 0.000 120.382 120.300 0.137 0.000 2.660 138 Y HA 0.000 4.590 4.550 0.066 0.000 0.201 138 Y CA 0.000 58.150 58.100 0.084 0.000 1.940 138 Y CB 0.000 38.500 38.460 0.066 0.000 1.050 138 Y HN 0.000 8.516 8.280 0.394 0.000 0.758