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 2k8r_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKKPKLLYCS NGGHFLRILP DGTVDGTRDR SDQHIQLQLS AESVGEVYIK DATA SEQUENCE STETGQYLAM DTDGLLYGSQ TPNEECLFLE RLEENHYNTY ISKKHAEKNW DATA SEQUENCE FVGLKKNGSC KRGPRTHYGQ KAILFLPLPV SSD 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 Y HA 0.000 4.566 4.550 0.027 0.000 0.201 1 Y C 0.000 175.921 175.900 0.036 0.000 1.272 1 Y CA 0.000 58.117 58.100 0.029 0.000 1.940 1 Y CB 0.000 38.477 38.460 0.028 0.000 1.050 2 K N 2.561 122.653 120.400 -0.513 0.000 2.183 2 K HA 0.185 4.487 4.320 -0.029 0.000 0.274 2 K C -1.118 175.393 176.600 -0.148 0.000 1.009 2 K CA -0.384 55.749 56.287 -0.256 0.000 0.888 2 K CB 0.323 32.604 32.500 -0.366 0.000 1.078 2 K HN -0.179 7.469 8.250 -1.004 0.000 0.459 3 K N 2.723 123.095 120.400 -0.047 0.000 2.556 3 K HA 0.299 4.592 4.320 -0.043 0.000 0.274 3 K C -2.944 173.657 176.600 0.001 0.000 0.966 3 K CA -2.640 53.631 56.287 -0.026 0.000 0.865 3 K CB 2.639 35.131 32.500 -0.013 0.000 1.444 3 K HN -0.068 8.178 8.250 -0.007 0.000 0.433 4 P HA -0.107 4.323 4.420 0.016 0.000 0.257 4 P C -1.666 175.651 177.300 0.029 0.000 1.269 4 P CA 0.142 63.251 63.100 0.016 0.000 1.122 4 P CB -0.711 30.996 31.700 0.013 0.000 1.285 5 K N 5.826 126.246 120.400 0.033 0.000 2.106 5 K HA 0.169 4.520 4.320 0.052 0.000 0.246 5 K C -1.913 174.716 176.600 0.049 0.000 0.987 5 K CA -1.330 54.984 56.287 0.045 0.000 0.904 5 K CB 2.433 34.960 32.500 0.045 0.000 1.071 5 K HN 0.550 8.817 8.250 0.028 0.000 0.453 6 L N -4.903 116.363 121.223 0.071 0.000 2.415 6 L HA 0.367 4.744 4.340 0.061 0.000 0.256 6 L C -2.237 174.698 176.870 0.109 0.000 1.010 6 L CA -1.705 53.189 54.840 0.090 0.000 0.826 6 L CB 3.159 45.296 42.059 0.130 0.000 1.405 6 L HN -0.133 8.145 8.230 0.081 0.000 0.410 7 L N -0.420 120.861 121.223 0.098 0.000 2.387 7 L HA 0.378 4.805 4.340 0.144 0.000 0.259 7 L C -1.905 175.071 176.870 0.178 0.000 1.050 7 L CA -0.809 54.090 54.840 0.098 0.000 0.922 7 L CB 0.358 42.378 42.059 -0.065 0.000 1.280 7 L HN 0.202 8.483 8.230 0.085 0.000 0.449 8 Y N 8.362 128.742 120.300 0.134 0.000 2.359 8 Y HA 0.346 5.175 4.550 0.215 -0.150 0.334 8 Y C -1.312 174.657 175.900 0.115 0.000 1.058 8 Y CA 0.064 58.256 58.100 0.153 0.000 1.244 8 Y CB 1.680 40.214 38.460 0.123 0.000 1.187 8 Y HN -0.180 8.311 8.280 0.351 0.000 0.510 9 C N 7.435 126.540 119.300 -0.325 0.000 2.271 9 C HA 0.284 4.761 4.460 0.029 0.000 0.323 9 C C -0.528 174.197 174.990 -0.441 0.000 1.245 9 C CA -1.814 56.980 59.018 -0.374 0.000 1.548 9 C CB 1.082 28.352 27.740 -0.783 0.000 2.214 9 C HN 0.829 8.720 8.230 -0.564 0.000 0.477 10 S N 7.296 122.993 115.700 -0.005 0.000 4.027 10 S HA -0.106 4.559 4.470 0.324 0.000 0.188 10 S C -0.650 173.943 174.600 -0.011 0.000 1.230 10 S CA 1.385 59.664 58.200 0.131 0.000 0.920 10 S CB -1.189 62.116 63.200 0.176 0.000 1.577 10 S HN 0.361 8.720 8.310 0.081 0.000 0.445 11 N N 2.781 121.447 118.700 -0.057 0.000 2.517 11 N HA 0.148 4.893 4.740 0.008 0.000 0.285 11 N C -1.533 174.095 175.510 0.196 0.000 1.528 11 N CA -0.400 52.654 53.050 0.006 0.000 0.892 11 N CB 0.784 39.195 38.487 -0.127 0.000 1.356 11 N HN 0.055 8.321 8.380 -0.098 0.055 0.495 12 G N -0.949 107.977 108.800 0.210 0.000 3.110 12 G HA2 -0.226 3.826 3.960 0.152 0.000 0.506 12 G HA3 -0.226 3.827 3.960 0.155 0.000 0.506 12 G C -0.734 174.286 174.900 0.200 0.000 1.077 12 G CA 0.115 45.329 45.100 0.190 0.000 0.960 12 G HN -0.116 8.283 8.290 0.181 0.000 0.434 13 G N 2.288 111.184 108.800 0.160 0.000 2.447 13 G HA2 -0.283 3.801 3.960 0.207 0.000 0.220 13 G HA3 -0.283 3.626 3.960 -0.085 0.000 0.220 13 G C -2.350 172.541 174.900 -0.016 0.000 1.261 13 G CA -0.584 44.565 45.100 0.082 0.000 1.000 13 G HN -0.115 8.283 8.290 0.181 0.000 0.515 14 H N 1.815 120.749 119.070 -0.226 0.000 2.489 14 H HA 0.364 4.809 4.556 -0.185 0.000 0.343 14 H C -1.318 173.764 175.328 -0.410 0.000 1.086 14 H CA -0.934 55.026 56.048 -0.146 0.000 1.198 14 H CB 2.696 32.515 29.762 0.095 0.000 1.490 14 H HN 0.050 8.310 8.280 -0.033 0.000 0.504 15 F N 2.352 122.178 119.950 -0.208 0.000 2.493 15 F HA 0.145 4.643 4.527 -0.047 0.000 0.329 15 F C -1.267 174.523 175.800 -0.016 0.000 1.126 15 F CA -0.794 57.141 58.000 -0.109 0.000 0.937 15 F CB 1.637 40.535 39.000 -0.170 0.000 1.146 15 F HN 0.635 8.916 8.300 -0.031 0.000 0.442 16 L N -4.701 116.611 121.223 0.149 0.000 2.722 16 L HA 0.298 4.700 4.340 0.104 0.000 0.329 16 L C -2.481 174.439 176.870 0.085 0.000 1.257 16 L CA 0.756 55.667 54.840 0.117 0.000 0.742 16 L CB 0.350 42.494 42.059 0.141 0.000 1.054 16 L HN 0.095 8.385 8.230 0.100 0.000 0.528 17 R N -0.581 119.961 120.500 0.070 0.000 2.686 17 R HA 0.470 4.872 4.340 0.103 0.000 0.283 17 R C -2.942 173.382 176.300 0.040 0.000 0.978 17 R CA -1.418 54.723 56.100 0.069 0.000 0.897 17 R CB 4.534 34.865 30.300 0.053 0.000 1.192 17 R HN -0.364 7.950 8.270 0.073 0.000 0.457 18 I N 4.203 124.786 120.570 0.022 0.000 2.533 18 I HA 0.676 5.027 4.170 -0.022 -0.195 0.290 18 I C -2.041 174.009 176.117 -0.112 0.000 1.056 18 I CA -2.565 58.708 61.300 -0.046 0.000 1.057 18 I CB 3.430 41.384 38.000 -0.077 0.000 1.240 18 I HN 0.215 8.466 8.210 0.068 0.000 0.423 19 L N 9.339 130.521 121.223 -0.068 0.000 2.295 19 L HA 0.665 4.945 4.340 -0.101 0.000 0.285 19 L C -0.524 176.303 176.870 -0.073 0.000 1.035 19 L CA -3.485 51.312 54.840 -0.071 0.000 0.806 19 L CB 0.274 42.320 42.059 -0.022 0.000 1.214 19 L HN 1.132 9.219 8.230 -0.033 0.123 0.426 20 P HA -0.315 4.262 4.420 -0.063 -0.195 0.218 20 P C 1.138 178.429 177.300 -0.015 0.000 1.152 20 P CA 2.709 65.775 63.100 -0.055 0.000 0.857 20 P CB -0.086 31.590 31.700 -0.040 0.000 0.787 21 D N -3.471 116.919 120.400 -0.017 0.000 2.228 21 D HA -0.241 4.385 4.640 -0.024 0.000 0.203 21 D C 0.775 177.067 176.300 -0.014 0.000 0.988 21 D CA 1.833 55.822 54.000 -0.019 0.000 0.864 21 D CB -0.320 40.469 40.800 -0.019 0.000 0.928 21 D HN 0.055 8.394 8.370 -0.022 0.018 0.469 22 G N -2.606 106.209 108.800 0.025 0.000 2.797 22 G HA2 -0.283 3.872 3.960 0.181 0.000 0.192 22 G HA3 -0.283 3.718 3.960 0.068 0.000 0.192 22 G C -1.357 173.606 174.900 0.105 0.000 1.101 22 G CA -0.195 44.969 45.100 0.107 0.000 0.930 22 G HN 0.017 8.141 8.290 0.013 0.174 0.512 23 T N 0.939 115.530 114.554 0.061 0.000 3.097 23 T HA 0.146 4.535 4.350 0.065 0.000 0.332 23 T C -2.303 172.409 174.700 0.020 0.000 1.269 23 T CA -0.214 61.912 62.100 0.044 0.000 1.076 23 T CB 3.674 72.559 68.868 0.028 0.000 1.209 23 T HN -0.540 7.722 8.240 0.036 0.000 0.474 24 V N 5.624 125.550 119.914 0.019 0.000 2.513 24 V HA 0.971 5.283 4.120 0.008 -0.187 0.299 24 V C -2.192 173.933 176.094 0.051 0.000 1.035 24 V CA -3.089 59.220 62.300 0.015 0.000 0.889 24 V CB 2.749 34.560 31.823 -0.021 0.000 0.988 24 V HN 0.658 8.864 8.190 0.027 0.000 0.440 25 D N 6.189 126.625 120.400 0.061 0.000 2.895 25 D HA 0.274 4.996 4.640 0.138 0.000 0.320 25 D C -1.516 174.803 176.300 0.032 0.000 1.249 25 D CA -1.493 52.550 54.000 0.073 0.000 0.997 25 D CB 2.708 43.522 40.800 0.024 0.000 1.430 25 D HN 0.771 9.050 8.370 0.045 0.118 0.558 26 G N -3.439 105.280 108.800 -0.136 0.000 2.569 26 G HA2 0.095 3.824 3.960 -0.521 0.000 0.249 26 G HA3 0.095 3.718 3.960 -0.562 0.000 0.249 26 G C -1.516 173.286 174.900 -0.164 0.000 1.216 26 G CA 0.467 45.342 45.100 -0.376 0.000 0.845 26 G HN -0.138 8.079 8.290 -0.121 0.000 0.568 27 T N -1.435 113.040 114.554 -0.132 0.000 2.913 27 T HA 0.070 4.385 4.350 -0.058 0.000 0.341 27 T C -2.393 172.320 174.700 0.022 0.000 1.855 27 T CA 0.139 62.215 62.100 -0.039 0.000 1.049 27 T CB 3.333 72.203 68.868 0.003 0.000 1.769 27 T HN 0.445 8.426 8.240 -0.192 0.144 0.511 28 R N 0.600 121.095 120.500 -0.007 0.000 2.599 28 R HA 0.283 4.668 4.340 0.075 0.000 0.295 28 R C -1.932 174.368 176.300 -0.000 0.000 0.963 28 R CA -1.076 55.012 56.100 -0.021 0.000 0.883 28 R CB 2.400 32.584 30.300 -0.193 0.000 1.171 28 R HN 0.238 8.491 8.270 -0.028 0.000 0.450 29 D N 1.668 122.093 120.400 0.041 0.000 2.725 29 D HA 0.012 4.656 4.640 0.005 0.000 0.292 29 D C -1.236 175.094 176.300 0.051 0.000 1.288 29 D CA -0.426 53.593 54.000 0.031 0.000 0.784 29 D CB 2.540 43.359 40.800 0.032 0.000 1.308 29 D HN 0.056 8.480 8.370 0.091 0.000 0.429 30 R N 1.210 121.730 120.500 0.033 0.000 4.164 30 R HA 0.042 4.408 4.340 0.044 0.000 0.195 30 R C -0.479 175.847 176.300 0.045 0.000 1.712 30 R CA -0.688 55.434 56.100 0.036 0.000 1.457 30 R CB -1.803 28.508 30.300 0.018 0.000 1.387 30 R HN 0.376 8.658 8.270 0.019 0.000 0.785 31 S N -3.005 112.737 115.700 0.070 0.000 2.981 31 S HA -0.410 4.119 4.470 0.099 0.000 0.274 31 S C -2.058 172.578 174.600 0.061 0.000 1.297 31 S CA 2.159 60.403 58.200 0.073 0.000 1.266 31 S CB -0.495 62.737 63.200 0.053 0.000 1.542 31 S HN 0.080 8.388 8.310 0.092 0.057 0.674 32 D N -0.588 119.842 120.400 0.050 0.000 2.373 32 D HA 0.127 4.788 4.640 0.035 0.000 0.227 32 D C -0.385 175.942 176.300 0.046 0.000 1.091 32 D CA -0.268 53.754 54.000 0.036 0.000 0.840 32 D CB 0.622 41.429 40.800 0.012 0.000 1.060 32 D HN -0.494 7.820 8.370 0.049 0.086 0.502 33 Q N 5.788 125.621 119.800 0.056 0.000 1.353 33 Q HA -0.324 4.177 4.340 0.082 -0.111 0.634 33 Q C 0.308 176.363 176.000 0.092 0.000 0.941 33 Q CA 2.537 58.385 55.803 0.075 0.000 0.895 33 Q CB 0.503 29.279 28.738 0.063 0.000 0.930 33 Q HN 0.147 8.447 8.270 0.050 0.000 0.338 34 H N -3.106 115.970 119.070 0.009 0.000 2.448 34 H HA -0.046 4.516 4.556 0.010 0.000 0.292 34 H C -0.114 175.221 175.328 0.011 0.000 1.035 34 H CA 2.029 58.083 56.048 0.009 0.000 1.349 34 H CB 0.862 30.629 29.762 0.007 0.000 1.425 34 H HN 0.090 8.477 8.280 0.179 0.000 0.539 35 I N -6.185 114.345 120.570 -0.066 0.000 4.643 35 I HA 0.009 4.088 4.170 -0.152 0.000 0.299 35 I C -1.890 174.217 176.117 -0.017 0.000 1.128 35 I CA 0.712 61.948 61.300 -0.106 0.000 1.368 35 I CB 2.169 40.103 38.000 -0.110 0.000 1.763 35 I HN -0.159 8.087 8.210 0.060 0.000 0.472 36 Q N 1.037 120.853 119.800 0.026 0.000 2.548 36 Q HA 0.127 4.652 4.340 0.021 -0.173 0.232 36 Q C -2.194 173.828 176.000 0.036 0.000 0.838 36 Q CA -0.148 55.670 55.803 0.027 0.000 1.032 36 Q CB 2.931 31.681 28.738 0.020 0.000 1.548 36 Q HN -0.638 7.666 8.270 0.057 0.000 0.479 37 L N 8.034 129.273 121.223 0.027 0.000 2.276 37 L HA 0.479 4.965 4.340 0.001 -0.146 0.286 37 L C -2.002 174.875 176.870 0.012 0.000 1.061 37 L CA -0.593 54.252 54.840 0.008 0.000 0.807 37 L CB 2.407 44.462 42.059 -0.006 0.000 1.177 37 L HN 0.472 8.719 8.230 0.028 0.000 0.429 38 Q N 5.038 124.843 119.800 0.010 0.000 2.331 38 Q HA 0.442 4.813 4.340 0.052 0.000 0.267 38 Q C -1.799 174.227 176.000 0.042 0.000 1.006 38 Q CA -1.388 54.445 55.803 0.049 0.000 0.818 38 Q CB 3.198 31.995 28.738 0.097 0.000 1.276 38 Q HN 1.257 9.394 8.270 -0.012 0.126 0.450 39 L N 7.035 128.305 121.223 0.079 0.000 2.492 39 L HA 0.884 5.535 4.340 0.070 -0.269 0.258 39 L C -1.779 175.186 176.870 0.157 0.000 1.028 39 L CA -0.430 54.463 54.840 0.089 0.000 0.900 39 L CB 1.354 43.444 42.059 0.053 0.000 1.191 39 L HN 0.562 8.846 8.230 0.090 0.000 0.459 40 S N 3.773 119.604 115.700 0.218 0.000 2.636 40 S HA 0.126 4.697 4.470 0.168 0.000 0.266 40 S C -1.543 173.167 174.600 0.184 0.000 1.116 40 S CA 0.490 58.822 58.200 0.220 0.000 0.893 40 S CB 2.750 66.145 63.200 0.324 0.000 1.171 40 S HN -0.097 8.369 8.310 0.260 0.000 0.482 41 A N -2.073 120.760 122.820 0.020 0.000 3.115 41 A HA -0.252 3.845 4.320 -0.372 0.000 0.263 41 A C -1.350 176.189 177.584 -0.075 0.000 1.391 41 A CA 1.172 53.114 52.037 -0.158 0.000 0.778 41 A CB -1.040 17.884 19.000 -0.127 0.000 1.034 41 A HN 0.236 8.391 8.150 0.009 0.000 0.551 42 E N -2.594 117.589 120.200 -0.027 0.000 2.460 42 E HA 0.338 4.675 4.350 -0.021 0.000 0.277 42 E C -0.838 175.759 176.600 -0.007 0.000 1.010 42 E CA -1.399 55.002 56.400 0.001 0.000 0.838 42 E CB 2.344 32.084 29.700 0.067 0.000 1.448 42 E HN -0.401 7.945 8.360 -0.023 0.000 0.462 43 S N -0.200 115.502 115.700 0.002 0.000 2.640 43 S HA -0.037 4.426 4.470 -0.013 0.000 0.262 43 S C 0.267 174.874 174.600 0.011 0.000 1.232 43 S CA -0.166 58.033 58.200 -0.001 0.000 0.988 43 S CB 0.996 64.194 63.200 -0.003 0.000 1.034 43 S HN 0.249 8.565 8.310 0.010 0.000 0.569 44 V N 0.845 120.762 119.914 0.006 0.000 2.450 44 V HA -0.224 3.904 4.120 0.013 0.000 0.281 44 V C 1.172 177.274 176.094 0.014 0.000 1.019 44 V CA 1.279 63.585 62.300 0.009 0.000 1.062 44 V CB -0.004 31.820 31.823 0.002 0.000 0.979 44 V HN 0.056 8.247 8.190 0.000 0.000 0.477 45 G N 8.550 117.363 108.800 0.022 0.000 2.850 45 G HA2 -0.292 3.678 3.960 0.017 0.000 0.207 45 G HA3 -0.292 3.679 3.960 0.019 0.000 0.207 45 G C -1.594 173.339 174.900 0.055 0.000 1.302 45 G CA 0.105 45.221 45.100 0.026 0.000 0.832 45 G HN 0.242 8.547 8.290 0.024 0.000 0.543 46 E N 3.899 124.132 120.200 0.054 0.000 2.344 46 E HA 0.300 4.840 4.350 0.094 -0.133 0.270 46 E C -0.418 176.246 176.600 0.107 0.000 1.021 46 E CA 0.460 56.907 56.400 0.078 0.000 0.887 46 E CB 0.630 30.362 29.700 0.052 0.000 0.997 46 E HN -0.456 7.863 8.360 0.037 0.064 0.429 47 V N -2.483 117.526 119.914 0.159 0.000 2.925 47 V HA 0.513 4.730 4.120 0.162 0.000 0.311 47 V C -2.278 173.958 176.094 0.237 0.000 1.104 47 V CA -2.517 59.894 62.300 0.185 0.000 0.954 47 V CB 3.706 35.642 31.823 0.188 0.000 1.022 47 V HN 1.067 9.251 8.190 0.181 0.114 0.427 48 Y N 5.595 125.947 120.300 0.087 0.000 2.353 48 Y HA 0.326 4.933 4.550 0.095 0.000 0.340 48 Y C -1.461 174.456 175.900 0.028 0.000 0.972 48 Y CA -1.363 56.777 58.100 0.066 0.000 1.157 48 Y CB 0.615 39.100 38.460 0.042 0.000 1.157 48 Y HN 0.347 8.800 8.280 0.289 0.000 0.495 49 I N 9.665 129.974 120.570 -0.436 0.000 2.304 49 I HA 0.297 4.460 4.170 -0.266 -0.153 0.291 49 I C -2.115 173.600 176.117 -0.670 0.000 1.018 49 I CA -0.653 60.376 61.300 -0.452 0.000 1.260 49 I CB 0.448 38.150 38.000 -0.497 0.000 1.390 49 I HN -0.280 7.698 8.210 -0.386 0.000 0.475 50 K N 7.819 127.983 120.400 -0.394 0.000 2.323 50 K HA 0.413 4.475 4.320 -0.431 0.000 0.259 50 K C -1.919 174.603 176.600 -0.129 0.000 0.947 50 K CA -1.751 54.375 56.287 -0.269 0.000 0.819 50 K CB 2.926 35.435 32.500 0.014 0.000 1.109 50 K HN 1.206 9.201 8.250 -0.216 0.126 0.429 51 S N 7.854 123.488 115.700 -0.110 0.000 2.448 51 S HA 0.234 4.687 4.470 -0.029 0.000 0.320 51 S C -1.157 173.474 174.600 0.051 0.000 1.071 51 S CA -0.259 57.920 58.200 -0.036 0.000 1.113 51 S CB 0.062 63.222 63.200 -0.066 0.000 0.972 51 S HN 0.511 8.735 8.310 -0.144 0.000 0.465 52 T N 5.411 120.017 114.554 0.087 0.000 0.567 52 T HA -0.399 4.129 4.350 0.107 -0.114 0.771 52 T C -0.225 174.535 174.700 0.100 0.000 0.992 52 T CA 0.501 62.676 62.100 0.125 0.000 4.062 52 T CB 0.499 69.505 68.868 0.230 0.000 2.294 52 T HN 0.665 8.836 8.240 0.063 0.107 0.396 53 E N 3.999 124.247 120.200 0.079 0.000 2.119 53 E HA -0.447 4.123 4.350 0.079 -0.173 0.221 53 E C 0.386 177.044 176.600 0.096 0.000 1.062 53 E CA 3.180 59.627 56.400 0.077 0.000 0.894 53 E CB 0.164 29.896 29.700 0.054 0.000 0.785 53 E HN 0.307 8.706 8.360 0.065 0.000 0.472 54 T N -6.811 107.798 114.554 0.091 0.000 2.985 54 T HA 0.132 4.550 4.350 0.112 0.000 0.315 54 T C -0.553 174.207 174.700 0.100 0.000 1.001 54 T CA -0.681 61.477 62.100 0.096 0.000 1.016 54 T CB 0.571 69.484 68.868 0.075 0.000 0.993 54 T HN -0.411 7.879 8.240 0.083 0.000 0.454 55 G N 3.959 112.827 108.800 0.113 0.000 4.373 55 G HA2 -0.146 3.867 3.960 0.088 0.000 0.195 55 G HA3 -0.146 3.883 3.960 0.115 0.000 0.195 55 G C -1.748 173.214 174.900 0.104 0.000 1.377 55 G CA 0.780 45.943 45.100 0.105 0.000 0.858 55 G HN 0.322 8.689 8.290 0.128 0.000 0.307 56 Q N 0.600 120.463 119.800 0.106 0.000 2.193 56 Q HA 0.370 4.820 4.340 0.086 -0.058 0.246 56 Q C -1.116 174.983 176.000 0.164 0.000 0.959 56 Q CA -1.437 54.419 55.803 0.088 0.000 0.904 56 Q CB 2.724 31.460 28.738 -0.002 0.000 1.238 56 Q HN -0.378 7.963 8.270 0.118 0.000 0.469 57 Y N 2.026 122.330 120.300 0.007 0.000 2.344 57 Y HA 0.068 4.608 4.550 -0.017 0.000 0.328 57 Y C -1.830 174.043 175.900 -0.045 0.000 1.067 57 Y CA -0.774 57.325 58.100 -0.002 0.000 1.247 57 Y CB 2.618 41.108 38.460 0.049 0.000 1.113 57 Y HN 1.092 9.349 8.280 0.185 0.134 0.465 58 L N 9.710 130.715 121.223 -0.363 0.000 2.500 58 L HA 0.091 4.484 4.340 -0.228 -0.190 0.272 58 L C -1.943 174.719 176.870 -0.346 0.000 1.149 58 L CA 0.155 54.786 54.840 -0.348 0.000 0.897 58 L CB -0.432 41.371 42.059 -0.427 0.000 1.178 58 L HN 0.473 8.433 8.230 -0.450 0.000 0.473 59 A N 6.545 129.195 122.820 -0.284 0.000 2.475 59 A HA 0.527 4.823 4.320 -0.041 0.000 0.301 59 A C -2.357 174.852 177.584 -0.625 0.000 1.059 59 A CA -1.530 50.343 52.037 -0.274 0.000 0.710 59 A CB 4.023 22.989 19.000 -0.057 0.000 1.288 59 A HN 1.430 9.239 8.150 -0.358 0.126 0.408 60 M N -0.252 119.208 119.600 -0.232 0.000 2.288 60 M HA 0.694 5.186 4.480 -0.178 -0.119 0.334 60 M C -0.861 175.354 176.300 -0.142 0.000 1.150 60 M CA -0.369 54.831 55.300 -0.167 0.000 1.118 60 M CB 2.192 34.773 32.600 -0.032 0.000 1.501 60 M HN 0.085 8.197 8.290 -0.118 0.107 0.462 61 D N 1.551 121.996 120.400 0.074 0.000 2.210 61 D HA 0.299 5.220 4.640 0.469 0.000 0.249 61 D C 0.692 177.019 176.300 0.044 0.000 1.062 61 D CA -0.503 53.665 54.000 0.280 0.000 0.891 61 D CB 3.238 44.238 40.800 0.333 0.000 1.186 61 D HN 0.566 8.865 8.370 0.038 0.093 0.432 62 T N 4.684 119.260 114.554 0.037 0.000 2.803 62 T HA -0.253 3.994 4.350 -0.170 0.000 0.269 62 T C 0.908 175.570 174.700 -0.063 0.000 1.052 62 T CA 3.187 65.257 62.100 -0.050 0.000 1.136 62 T CB 0.221 69.100 68.868 0.019 0.000 0.864 62 T HN 0.531 8.835 8.240 0.106 0.000 0.467 63 D N -0.674 119.709 120.400 -0.028 0.000 2.144 63 D HA -0.078 4.526 4.640 -0.061 0.000 0.207 63 D C -0.418 175.837 176.300 -0.076 0.000 0.970 63 D CA 1.019 54.989 54.000 -0.050 0.000 0.853 63 D CB 1.795 42.574 40.800 -0.034 0.000 1.007 63 D HN 0.074 8.847 8.370 0.007 -0.399 0.469 64 G N -1.452 107.326 108.800 -0.036 0.000 3.112 64 G HA2 -0.018 3.924 3.960 -0.030 0.000 0.234 64 G HA3 -0.018 3.966 3.960 -0.079 -0.071 0.234 64 G C -2.358 172.551 174.900 0.015 0.000 3.847 64 G CA -0.207 44.871 45.100 -0.035 0.000 0.449 64 G HN -0.613 7.890 8.290 0.003 -0.211 0.332 65 L N 0.949 122.208 121.223 0.061 0.000 2.710 65 L HA 0.494 4.871 4.340 0.063 0.000 0.260 65 L C -3.155 173.776 176.870 0.101 0.000 0.993 65 L CA -0.413 54.487 54.840 0.099 0.000 0.877 65 L CB 3.261 45.407 42.059 0.144 0.000 1.461 65 L HN -0.700 7.567 8.230 0.062 0.000 0.413 66 L N 0.976 122.234 121.223 0.059 0.000 2.356 66 L HA 0.583 4.934 4.340 -0.205 -0.134 0.277 66 L C -1.136 175.738 176.870 0.006 0.000 0.996 66 L CA -0.486 54.306 54.840 -0.080 0.000 0.822 66 L CB 1.632 43.597 42.059 -0.156 0.000 1.256 66 L HN 0.286 8.556 8.230 0.067 0.000 0.413 67 Y N -1.684 118.609 120.300 -0.012 0.000 2.605 67 Y HA 0.421 4.952 4.550 -0.033 0.000 0.343 67 Y C -1.638 174.254 175.900 -0.013 0.000 1.036 67 Y CA -2.232 55.860 58.100 -0.014 0.000 1.065 67 Y CB 1.764 40.228 38.460 0.008 0.000 1.288 67 Y HN 0.821 8.638 8.280 -0.772 0.000 0.481 68 G N -2.595 106.295 108.800 0.148 0.000 3.519 68 G HA2 0.175 4.311 3.960 0.021 0.000 0.269 68 G HA3 0.175 4.201 3.960 -0.000 -0.067 0.269 68 G C -1.232 173.766 174.900 0.163 0.000 1.028 68 G CA -1.332 43.813 45.100 0.075 0.000 0.809 68 G HN 0.745 9.138 8.290 0.172 0.000 0.521 69 S N 2.479 118.331 115.700 0.255 0.000 2.506 69 S HA -0.244 4.359 4.470 0.103 -0.071 0.291 69 S C 0.564 175.287 174.600 0.205 0.000 1.230 69 S CA 0.791 59.098 58.200 0.179 0.000 1.107 69 S CB -0.310 62.961 63.200 0.120 0.000 0.942 69 S HN -0.331 8.149 8.310 0.380 0.057 0.502 70 Q N 6.602 126.489 119.800 0.146 0.000 2.858 70 Q HA -0.253 4.218 4.340 0.220 0.000 0.326 70 Q C -1.271 174.716 176.000 -0.020 0.000 1.176 70 Q CA 1.432 57.298 55.803 0.106 0.000 1.124 70 Q CB -1.041 27.735 28.738 0.064 0.000 1.044 70 Q HN 0.490 8.826 8.270 0.110 0.000 0.423 71 T N 7.106 121.556 114.554 -0.173 0.000 3.337 71 T HA 0.174 4.403 4.350 -0.202 0.000 0.321 71 T C -2.347 171.962 174.700 -0.651 0.000 0.852 71 T CA -2.146 59.811 62.100 -0.238 0.000 1.242 71 T CB 1.162 70.043 68.868 0.023 0.000 0.979 71 T HN -0.307 7.823 8.240 -0.183 0.000 0.508 72 P HA -0.158 3.336 4.420 -1.543 0.000 0.260 72 P C -1.727 175.462 177.300 -0.184 0.000 1.185 72 P CA 0.550 63.182 63.100 -0.779 0.000 0.763 72 P CB 0.082 31.586 31.700 -0.326 0.000 0.776 73 N N 4.440 123.210 118.700 0.116 0.000 3.043 73 N HA 0.028 4.822 4.740 0.089 0.000 0.243 73 N C 0.255 175.887 175.510 0.204 0.000 1.347 73 N CA -0.753 52.386 53.050 0.149 0.000 0.896 73 N CB 1.955 40.518 38.487 0.126 0.000 1.501 73 N HN -0.097 8.532 8.380 0.415 0.000 0.504 74 E N 1.036 121.303 120.200 0.112 0.000 2.171 74 E HA -0.429 3.971 4.350 0.083 0.000 0.197 74 E C 1.112 177.722 176.600 0.017 0.000 0.997 74 E CA 3.543 59.982 56.400 0.064 0.000 0.810 74 E CB -0.150 29.557 29.700 0.011 0.000 0.738 74 E HN 0.631 9.041 8.360 0.084 0.000 0.467 75 E N -1.106 119.119 120.200 0.042 0.000 2.393 75 E HA -0.240 4.059 4.350 -0.084 0.000 0.201 75 E C 1.671 178.135 176.600 -0.226 0.000 1.025 75 E CA 2.036 58.403 56.400 -0.055 0.000 0.856 75 E CB -1.076 28.648 29.700 0.041 0.000 0.771 75 E HN 0.028 8.416 8.360 0.092 0.026 0.526 76 C N -0.617 118.655 119.300 -0.048 0.000 2.562 76 C HA 0.067 4.666 4.460 0.029 -0.122 0.266 76 C C -1.350 173.588 174.990 -0.087 0.000 1.382 76 C CA -0.023 58.952 59.018 -0.071 0.000 1.742 76 C CB 0.092 27.744 27.740 -0.146 0.000 1.812 76 C HN 0.143 8.241 8.230 0.097 0.191 0.559 77 L N 0.387 121.495 121.223 -0.193 0.000 2.278 77 L HA 0.207 4.733 4.340 0.107 -0.121 0.287 77 L C -1.303 175.363 176.870 -0.340 0.000 1.072 77 L CA -0.126 54.660 54.840 -0.090 0.000 0.819 77 L CB -1.479 40.569 42.059 -0.018 0.000 1.176 77 L HN -0.113 7.826 8.230 -0.196 0.173 0.435 78 F N 2.540 122.498 119.950 0.013 0.000 2.618 78 F HA 0.507 5.149 4.527 0.040 -0.091 0.332 78 F C -1.754 174.098 175.800 0.088 0.000 1.061 78 F CA -1.669 56.354 58.000 0.038 0.000 0.974 78 F CB 4.421 43.419 39.000 -0.003 0.000 1.310 78 F HN 0.835 9.323 8.300 0.314 0.000 0.491 79 L N 0.494 121.906 121.223 0.316 0.000 2.287 79 L HA 0.634 5.238 4.340 0.161 -0.167 0.287 79 L C -1.820 175.179 176.870 0.215 0.000 1.022 79 L CA -1.383 53.577 54.840 0.200 0.000 0.814 79 L CB 2.134 44.260 42.059 0.112 0.000 1.217 79 L HN 0.629 9.076 8.230 0.363 0.000 0.420 80 E N 7.486 127.765 120.200 0.131 0.000 2.115 80 E HA 0.278 4.552 4.350 -0.304 -0.106 0.282 80 E C -1.809 174.712 176.600 -0.131 0.000 0.987 80 E CA -1.007 55.353 56.400 -0.066 0.000 0.797 80 E CB 1.873 31.600 29.700 0.045 0.000 1.086 80 E HN 0.592 9.029 8.360 0.128 0.000 0.397 81 R N 8.138 128.503 120.500 -0.225 0.000 2.312 81 R HA 0.360 4.630 4.340 -0.116 0.000 0.310 81 R C -2.308 173.834 176.300 -0.263 0.000 1.064 81 R CA -1.407 54.596 56.100 -0.162 0.000 0.983 81 R CB 1.628 31.887 30.300 -0.068 0.000 1.139 81 R HN 0.932 8.883 8.270 -0.362 0.101 0.536 82 L N 6.917 127.998 121.223 -0.238 0.000 2.264 82 L HA 0.204 4.311 4.340 -0.388 0.000 0.289 82 L C -0.447 176.239 176.870 -0.306 0.000 1.044 82 L CA -0.228 54.439 54.840 -0.288 0.000 0.807 82 L CB 1.373 43.327 42.059 -0.176 0.000 1.192 82 L HN 0.559 8.687 8.230 -0.170 0.000 0.425 83 E N 7.244 127.140 120.200 -0.506 0.000 2.394 83 E HA -0.033 4.175 4.350 -0.237 0.000 0.191 83 E C 0.342 176.809 176.600 -0.222 0.000 1.044 83 E CA -0.626 55.546 56.400 -0.380 0.000 0.939 83 E CB 0.264 29.652 29.700 -0.519 0.000 1.089 83 E HN 0.452 8.346 8.360 -0.777 0.000 0.456 84 E N -0.789 119.306 120.200 -0.176 0.000 4.807 84 E HA -0.519 3.794 4.350 -0.061 0.000 0.171 84 E C -0.024 176.558 176.600 -0.031 0.000 1.266 84 E CA 2.295 58.650 56.400 -0.076 0.000 2.327 84 E CB -1.100 28.577 29.700 -0.040 0.000 1.829 84 E HN 0.532 8.672 8.360 -0.202 0.099 0.414 85 N N 3.131 121.817 118.700 -0.024 0.000 2.736 85 N HA -0.198 4.633 4.740 0.151 0.000 0.307 85 N C -0.446 174.993 175.510 -0.118 0.000 1.212 85 N CA -0.162 52.913 53.050 0.043 0.000 1.158 85 N CB -1.238 37.274 38.487 0.042 0.000 1.460 85 N HN 0.184 8.442 8.380 -0.050 0.093 0.514 86 H N -2.713 116.384 119.070 0.046 0.000 2.404 86 H HA -0.496 4.078 4.556 0.029 0.000 0.323 86 H C -3.129 172.282 175.328 0.139 0.000 1.029 86 H CA 0.886 56.968 56.048 0.057 0.000 1.111 86 H CB -3.013 26.771 29.762 0.037 0.000 1.524 86 H HN 0.533 8.855 8.280 0.161 0.054 0.394 87 Y N -5.115 115.092 120.300 -0.156 0.000 2.573 87 Y HA 0.450 5.115 4.550 -0.075 -0.161 0.328 87 Y C -3.256 172.583 175.900 -0.101 0.000 1.170 87 Y CA -1.311 56.696 58.100 -0.155 0.000 1.078 87 Y CB 1.961 40.243 38.460 -0.295 0.000 1.341 87 Y HN -0.833 7.377 8.280 -0.104 0.007 0.459 88 N N 1.730 120.311 118.700 -0.199 0.000 2.610 88 N HA 0.720 5.151 4.740 -0.706 -0.115 0.264 88 N C -1.934 173.571 175.510 -0.009 0.000 1.348 88 N CA -0.523 52.316 53.050 -0.352 0.000 0.819 88 N CB 4.254 42.567 38.487 -0.290 0.000 1.521 88 N HN 0.183 8.674 8.380 0.185 0.000 0.497 89 T N -2.061 112.444 114.554 -0.082 0.000 2.863 89 T HA 0.473 5.120 4.350 0.495 0.000 0.285 89 T C -1.719 172.987 174.700 0.010 0.000 1.009 89 T CA -1.271 60.957 62.100 0.212 0.000 0.989 89 T CB 2.923 72.001 68.868 0.350 0.000 1.004 89 T HN 0.845 8.804 8.240 -0.236 0.139 0.455 90 Y N 2.476 122.998 120.300 0.370 0.000 2.409 90 Y HA 0.959 5.867 4.550 0.155 -0.265 0.343 90 Y C -0.836 175.187 175.900 0.205 0.000 0.973 90 Y CA -1.707 56.505 58.100 0.187 0.000 1.064 90 Y CB 3.356 41.804 38.460 -0.020 0.000 1.207 90 Y HN 0.423 9.104 8.280 0.668 0.000 0.452 91 I N -7.023 113.741 120.570 0.323 0.000 2.894 91 I HA 0.543 4.802 4.170 0.149 0.000 0.302 91 I C -1.451 174.781 176.117 0.190 0.000 1.188 91 I CA -2.120 59.279 61.300 0.165 0.000 1.014 91 I CB 4.440 42.428 38.000 -0.020 0.000 1.242 91 I HN -0.010 8.412 8.210 0.354 0.000 0.430 92 S N 3.964 119.727 115.700 0.105 0.000 2.670 92 S HA -0.062 4.316 4.470 -0.153 0.000 0.328 92 S C 0.960 175.557 174.600 -0.006 0.000 1.179 92 S CA 1.160 59.358 58.200 -0.004 0.000 1.194 92 S CB -0.820 62.388 63.200 0.014 0.000 1.359 92 S HN 0.626 8.987 8.310 0.085 0.000 0.555 93 K N 7.882 128.251 120.400 -0.051 0.000 2.015 93 K HA -0.374 3.942 4.320 -0.007 0.000 0.216 93 K C 1.279 177.847 176.600 -0.053 0.000 1.052 93 K CA 3.111 59.378 56.287 -0.033 0.000 0.937 93 K CB -0.318 32.165 32.500 -0.029 0.000 0.719 93 K HN -0.032 8.162 8.250 -0.092 0.000 0.446 94 K N -4.303 116.044 120.400 -0.088 0.000 2.211 94 K HA -0.235 3.997 4.320 -0.145 0.000 0.204 94 K C 0.711 177.148 176.600 -0.271 0.000 1.047 94 K CA 2.055 58.240 56.287 -0.169 0.000 0.935 94 K CB -0.124 32.251 32.500 -0.209 0.000 0.728 94 K HN -0.301 7.879 8.250 -0.117 0.000 0.452 95 H N -1.759 117.268 119.070 -0.072 0.000 2.539 95 H HA 0.270 4.808 4.556 -0.029 0.000 0.293 95 H C 0.032 175.333 175.328 -0.046 0.000 1.156 95 H CA -1.392 54.633 56.048 -0.040 0.000 1.012 95 H CB -0.433 29.320 29.762 -0.015 0.000 1.600 95 H HN -0.492 7.702 8.280 0.116 0.155 0.538 96 A N 1.125 123.947 122.820 0.003 0.000 1.958 96 A HA -0.399 3.896 4.320 -0.040 0.000 0.221 96 A C 1.208 178.765 177.584 -0.046 0.000 1.178 96 A CA 3.749 55.767 52.037 -0.032 0.000 0.642 96 A CB -0.243 18.731 19.000 -0.042 0.000 0.816 96 A HN -0.614 7.441 8.150 -0.034 0.074 0.453 97 E N -5.086 115.102 120.200 -0.019 0.000 2.267 97 E HA -0.245 4.079 4.350 -0.044 0.000 0.197 97 E C 0.742 177.323 176.600 -0.033 0.000 0.998 97 E CA 1.228 57.616 56.400 -0.020 0.000 0.830 97 E CB -0.736 28.971 29.700 0.011 0.000 0.751 97 E HN 0.448 8.785 8.360 -0.010 0.017 0.491 98 K N -1.765 118.639 120.400 0.006 0.000 3.163 98 K HA 0.253 4.475 4.320 -0.164 0.000 0.186 98 K C -1.035 175.488 176.600 -0.128 0.000 1.111 98 K CA -1.476 54.809 56.287 -0.002 0.000 0.918 98 K CB -0.032 32.648 32.500 0.299 0.000 1.059 98 K HN 0.087 8.189 8.250 0.053 0.180 0.558 99 N N 1.415 119.926 118.700 -0.315 0.000 2.950 99 N HA -0.117 4.520 4.740 -0.172 0.000 0.313 99 N C -0.972 174.211 175.510 -0.546 0.000 1.213 99 N CA 0.139 52.986 53.050 -0.339 0.000 1.184 99 N CB -1.344 36.938 38.487 -0.341 0.000 1.454 99 N HN -0.182 8.007 8.380 -0.318 0.000 0.532 100 W N 0.808 121.981 121.300 -0.211 0.000 2.335 100 W HA 0.058 4.561 4.660 -0.260 0.000 0.306 100 W C -0.600 175.842 176.519 -0.128 0.000 1.216 100 W CA -0.683 56.547 57.345 -0.191 0.000 1.237 100 W CB 0.375 29.784 29.460 -0.085 0.000 1.243 100 W HN 0.223 8.382 8.180 0.064 0.060 0.493 101 F N 3.176 123.310 119.950 0.306 0.000 2.572 101 F HA -0.016 4.863 4.527 0.295 -0.175 0.370 101 F C 1.629 177.610 175.800 0.302 0.000 1.103 101 F CA 0.750 58.933 58.000 0.305 0.000 1.286 101 F CB -0.010 39.173 39.000 0.305 0.000 1.105 101 F HN 0.310 8.661 8.300 0.086 0.000 0.583 102 V N 0.628 120.814 119.914 0.452 0.000 4.690 102 V HA 0.109 4.347 4.120 0.198 0.000 0.267 102 V C 0.042 176.354 176.094 0.364 0.000 1.088 102 V CA -0.354 62.088 62.300 0.237 0.000 0.686 102 V CB 0.481 32.276 31.823 -0.046 0.000 1.152 102 V HN -0.414 8.074 8.190 0.496 0.000 0.353 103 G N -3.656 105.252 108.800 0.179 0.000 3.363 103 G HA2 -0.180 4.098 3.960 0.531 0.000 0.685 103 G HA3 -0.180 4.222 3.960 0.548 -0.113 0.685 103 G C -1.812 173.180 174.900 0.153 0.000 1.199 103 G CA -0.891 44.438 45.100 0.381 0.000 0.946 103 G HN -0.192 8.041 8.290 -0.093 0.000 0.558 104 L N -1.724 119.546 121.223 0.079 0.000 2.391 104 L HA 0.407 4.787 4.340 0.068 0.000 0.266 104 L C -1.557 175.349 176.870 0.060 0.000 1.035 104 L CA -2.216 52.658 54.840 0.057 0.000 0.877 104 L CB 1.743 43.833 42.059 0.051 0.000 1.504 104 L HN 0.127 8.397 8.230 0.068 0.000 0.503 105 K N -2.656 117.826 120.400 0.136 0.000 2.477 105 K HA 0.322 4.761 4.320 0.199 0.000 0.255 105 K C 1.455 178.270 176.600 0.358 0.000 0.952 105 K CA -1.966 54.448 56.287 0.212 0.000 0.826 105 K CB 3.072 35.649 32.500 0.129 0.000 1.331 105 K HN -0.215 8.116 8.250 0.136 0.000 0.437 106 K N 3.859 124.529 120.400 0.449 0.000 2.173 106 K HA -0.511 3.802 4.320 -0.011 0.000 0.207 106 K C 0.885 177.517 176.600 0.052 0.000 1.046 106 K CA 3.998 60.367 56.287 0.137 0.000 0.929 106 K CB -0.524 31.964 32.500 -0.021 0.000 0.720 106 K HN 0.799 9.328 8.250 0.465 0.000 0.453 107 N N -0.662 118.086 118.700 0.079 0.000 2.289 107 N HA -0.244 4.510 4.740 0.022 0.000 0.184 107 N C 0.636 176.173 175.510 0.045 0.000 1.016 107 N CA 1.517 54.594 53.050 0.045 0.000 0.872 107 N CB -0.213 38.302 38.487 0.046 0.000 0.973 107 N HN -0.230 8.188 8.380 0.109 0.028 0.433 108 G N -1.059 107.787 108.800 0.076 0.000 2.424 108 G HA2 -0.357 3.813 3.960 0.084 0.000 0.207 108 G HA3 -0.357 3.630 3.960 0.044 0.000 0.207 108 G C -0.658 174.279 174.900 0.062 0.000 1.061 108 G CA -0.154 44.986 45.100 0.066 0.000 0.657 108 G HN 0.341 8.532 8.290 0.114 0.168 0.508 109 S N 5.594 121.325 115.700 0.051 0.000 2.671 109 S HA -0.005 4.488 4.470 0.038 0.000 0.331 109 S C 0.006 174.636 174.600 0.051 0.000 1.182 109 S CA 1.465 59.691 58.200 0.043 0.000 1.276 109 S CB -0.609 62.610 63.200 0.033 0.000 1.360 109 S HN -0.189 8.426 8.310 0.048 -0.276 0.563 110 C N 5.672 125.001 119.300 0.049 0.000 2.801 110 C HA -0.146 4.349 4.460 0.058 0.000 0.376 110 C C -0.054 174.965 174.990 0.047 0.000 1.323 110 C CA 0.360 59.407 59.018 0.049 0.000 2.170 110 C CB 0.354 28.113 27.740 0.033 0.000 2.650 110 C HN -0.134 8.124 8.230 0.046 0.000 0.736 111 K N 1.513 121.949 120.400 0.060 0.000 2.701 111 K HA 0.259 4.600 4.320 0.035 0.000 0.212 111 K C -2.027 174.618 176.600 0.076 0.000 1.035 111 K CA -1.096 55.226 56.287 0.058 0.000 1.048 111 K CB -0.143 32.397 32.500 0.067 0.000 1.234 111 K HN 0.443 8.737 8.250 0.072 0.000 0.540 112 R N 2.963 123.489 120.500 0.043 0.000 2.243 112 R HA 0.358 4.771 4.340 0.121 0.000 0.193 112 R C 1.281 177.538 176.300 -0.073 0.000 0.933 112 R CA 1.345 57.475 56.100 0.050 0.000 1.105 112 R CB 2.042 32.379 30.300 0.062 0.000 1.169 112 R HN -0.059 8.223 8.270 0.020 0.000 0.599 113 G N 0.089 108.822 108.800 -0.112 0.000 2.396 113 G HA2 0.041 3.787 3.960 -0.357 0.000 0.214 113 G HA3 0.041 3.901 3.960 -0.166 0.000 0.214 113 G C -0.691 174.072 174.900 -0.228 0.000 1.166 113 G CA 1.076 46.043 45.100 -0.221 0.000 0.793 113 G HN -0.485 7.770 8.290 -0.059 0.000 0.533 114 P HA -0.160 4.208 4.420 -0.086 0.000 0.214 114 P C -0.013 177.223 177.300 -0.106 0.000 1.169 114 P CA 0.890 63.938 63.100 -0.088 0.000 0.908 114 P CB 0.319 32.001 31.700 -0.030 0.000 0.791 115 R N -3.235 117.222 120.500 -0.072 0.000 3.776 115 R HA -0.010 4.242 4.340 -0.147 0.000 0.314 115 R C -2.251 174.111 176.300 0.103 0.000 0.920 115 R CA 0.219 56.305 56.100 -0.024 0.000 1.117 115 R CB 0.119 30.451 30.300 0.052 0.000 1.365 115 R HN -0.508 7.737 8.270 -0.041 0.000 0.437 116 T N 5.987 120.631 114.554 0.151 0.000 2.767 116 T HA 0.255 4.751 4.350 0.244 0.000 0.284 116 T C -0.857 174.049 174.700 0.344 0.000 0.973 116 T CA -0.441 61.828 62.100 0.282 0.000 0.996 116 T CB 0.349 69.445 68.868 0.381 0.000 0.927 116 T HN 0.256 8.545 8.240 0.081 0.000 0.456 117 H N 4.676 123.869 119.070 0.204 0.000 1.795 117 H HA 0.002 4.571 4.556 0.021 0.000 0.115 117 H C -0.825 174.437 175.328 -0.110 0.000 1.239 117 H CA 0.296 56.364 56.048 0.033 0.000 0.420 117 H CB 1.149 30.910 29.762 -0.003 0.000 0.314 117 H HN 0.313 8.765 8.280 0.287 0.000 0.206 118 Y N 0.457 120.859 120.300 0.169 0.000 2.326 118 Y HA -0.008 4.549 4.550 0.012 0.000 0.333 118 Y C 0.472 176.380 175.900 0.012 0.000 1.240 118 Y CA 0.908 59.040 58.100 0.054 0.000 1.365 118 Y CB 0.613 39.107 38.460 0.056 0.000 1.289 118 Y HN -0.166 8.332 8.280 0.363 0.000 0.548 119 G N 1.897 110.784 108.800 0.145 0.000 2.999 119 G HA2 -0.271 3.705 3.960 0.027 0.000 0.686 119 G HA3 -0.271 3.722 3.960 0.055 0.000 0.686 119 G C 0.414 175.278 174.900 -0.060 0.000 1.057 119 G CA -0.741 44.383 45.100 0.040 0.000 0.784 119 G HN -0.260 8.137 8.290 0.177 0.000 0.575 120 Q N 3.255 122.990 119.800 -0.108 0.000 2.234 120 Q HA -0.494 3.692 4.340 -0.256 0.000 0.206 120 Q C 1.848 177.684 176.000 -0.273 0.000 0.980 120 Q CA 2.618 58.297 55.803 -0.207 0.000 0.869 120 Q CB -0.078 28.550 28.738 -0.184 0.000 0.912 120 Q HN 0.523 8.748 8.270 -0.075 0.000 0.436 121 K N -1.755 118.536 120.400 -0.182 0.000 2.218 121 K HA -0.274 3.890 4.320 -0.261 0.000 0.205 121 K C 1.237 177.696 176.600 -0.235 0.000 1.046 121 K CA 2.507 58.682 56.287 -0.188 0.000 0.933 121 K CB -1.076 31.394 32.500 -0.051 0.000 0.728 121 K HN 0.016 8.162 8.250 -0.110 0.038 0.454 122 A N -2.376 120.347 122.820 -0.161 0.000 2.016 122 A HA -0.018 4.570 4.320 0.189 -0.154 0.217 122 A C 0.144 177.527 177.584 -0.334 0.000 1.162 122 A CA 1.315 53.317 52.037 -0.059 0.000 0.662 122 A CB 0.690 19.702 19.000 0.020 0.000 0.812 122 A HN -0.339 7.589 8.150 -0.134 0.142 0.450 123 I N -3.238 117.002 120.570 -0.550 0.000 2.867 123 I HA 0.095 3.956 4.170 -0.513 0.000 0.282 123 I C -1.513 174.219 176.117 -0.642 0.000 1.437 123 I CA -0.112 60.835 61.300 -0.589 0.000 0.918 123 I CB 0.732 38.396 38.000 -0.560 0.000 1.612 123 I HN -0.381 7.393 8.210 -0.473 0.152 0.592 124 L N 2.399 123.133 121.223 -0.816 0.000 2.512 124 L HA 0.206 4.367 4.340 -0.298 0.000 0.291 124 L C -2.946 173.710 176.870 -0.356 0.000 1.360 124 L CA 0.528 55.086 54.840 -0.471 0.000 0.655 124 L CB 1.131 42.967 42.059 -0.372 0.000 0.968 124 L HN 0.009 7.334 8.230 -1.509 0.000 0.517 125 F N 0.202 120.235 119.950 0.138 0.000 2.410 125 F HA 0.451 5.139 4.527 0.098 -0.102 0.349 125 F C -1.520 174.378 175.800 0.164 0.000 1.117 125 F CA -1.625 56.462 58.000 0.145 0.000 1.104 125 F CB 1.247 40.376 39.000 0.215 0.000 1.122 125 F HN -0.570 7.631 8.300 -0.165 0.000 0.483 126 L N 3.490 124.932 121.223 0.365 0.000 2.384 126 L HA 0.577 5.044 4.340 0.212 0.000 0.261 126 L C -2.587 174.440 176.870 0.261 0.000 1.024 126 L CA -3.811 51.190 54.840 0.269 0.000 0.899 126 L CB 2.015 44.213 42.059 0.232 0.000 1.243 126 L HN 1.022 9.390 8.230 0.409 0.107 0.449 127 P HA 0.621 5.351 4.420 0.202 -0.188 0.310 127 P C -1.335 176.042 177.300 0.128 0.000 1.309 127 P CA -1.948 61.267 63.100 0.191 0.000 0.769 127 P CB 1.442 33.276 31.700 0.224 0.000 1.327 128 L N -1.001 120.286 121.223 0.106 0.000 2.371 128 L HA 0.285 4.665 4.340 0.067 0.000 0.272 128 L C -1.047 175.862 176.870 0.065 0.000 1.124 128 L CA -2.869 52.016 54.840 0.075 0.000 0.816 128 L CB 0.342 42.440 42.059 0.065 0.000 1.129 128 L HN -0.351 7.946 8.230 0.111 0.000 0.448 129 P HA -0.203 4.237 4.420 0.033 0.000 0.223 129 P C -1.688 175.637 177.300 0.042 0.000 1.144 129 P CA 0.978 64.100 63.100 0.038 0.000 0.783 129 P CB -0.266 31.451 31.700 0.028 0.000 0.771 130 V N -5.340 114.603 119.914 0.048 0.000 2.450 130 V HA -0.019 4.131 4.120 0.050 0.000 0.281 130 V C -1.149 174.988 176.094 0.072 0.000 1.019 130 V CA 0.065 62.398 62.300 0.054 0.000 1.062 130 V CB -0.290 31.561 31.823 0.047 0.000 0.979 130 V HN -0.692 7.458 8.190 0.048 0.069 0.477 131 S N 6.018 121.764 115.700 0.077 0.000 2.588 131 S HA 0.245 4.957 4.470 0.109 -0.176 0.269 131 S C -0.460 174.197 174.600 0.095 0.000 1.157 131 S CA -0.774 57.480 58.200 0.090 0.000 0.824 131 S CB 3.222 66.464 63.200 0.070 0.000 1.126 131 S HN -0.212 8.140 8.310 0.070 0.000 0.464 132 S N 4.163 119.923 115.700 0.099 0.000 3.919 132 S HA 0.154 4.681 4.470 0.095 0.000 0.245 132 S C -0.666 173.962 174.600 0.047 0.000 1.344 132 S CA -0.496 57.751 58.200 0.078 0.000 0.896 132 S CB -1.223 62.011 63.200 0.056 0.000 1.557 132 S HN 0.571 8.945 8.310 0.106 0.000 0.468 133 D N 0.000 120.426 120.400 0.043 0.000 6.856 133 D HA 0.000 4.652 4.640 0.021 0.000 0.175 133 D CA 0.000 54.015 54.000 0.025 0.000 0.868 133 D CB 0.000 40.814 40.800 0.023 0.000 0.688 133 D HN 0.000 8.358 8.370 0.054 0.045 0.683