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 1x1g_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSLS TVELSGTVVK QGYLAKQGHK RKNWKVRRFV LRKDPAFLHY DATA SEQUENCE YDPSKEENRP VGGFSLRGSL VSALEDNGVP TGVKGNVQGN LFKVITKDDT DATA SEQUENCE HYYIQASSKA ERAEWIEAIK KLTSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.903 174.900 0.006 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 S N -0.004 115.700 115.700 0.006 0.000 2.614 2 S HA 0.181 4.652 4.470 0.002 0.000 0.275 2 S C -2.113 172.488 174.600 0.001 0.000 1.161 2 S CA 0.214 58.416 58.200 0.004 0.000 0.969 2 S CB 1.330 64.535 63.200 0.008 0.000 1.059 2 S HN 0.077 8.391 8.310 0.006 0.000 0.482 3 S N 3.471 119.169 115.700 -0.004 0.000 2.596 3 S HA 0.105 4.570 4.470 -0.008 0.000 0.305 3 S C -0.205 174.388 174.600 -0.012 0.000 1.086 3 S CA -0.078 58.118 58.200 -0.007 0.000 0.909 3 S CB 2.150 65.347 63.200 -0.005 0.000 1.106 3 S HN -0.176 8.131 8.310 -0.005 0.000 0.450 4 G N 2.323 111.112 108.800 -0.018 0.000 2.496 4 G HA2 -0.099 3.850 3.960 -0.019 0.000 0.214 4 G HA3 -0.099 3.844 3.960 -0.028 0.000 0.214 4 G C 0.110 175.000 174.900 -0.018 0.000 1.234 4 G CA 0.554 45.641 45.100 -0.021 0.000 0.807 4 G HN 0.073 8.350 8.290 -0.021 0.000 0.543 5 S N -0.592 115.096 115.700 -0.020 0.000 2.593 5 S HA 0.203 4.664 4.470 -0.015 0.000 0.297 5 S C 0.521 175.112 174.600 -0.014 0.000 1.112 5 S CA -1.067 57.123 58.200 -0.017 0.000 1.043 5 S CB 1.584 64.772 63.200 -0.020 0.000 1.054 5 S HN -0.489 7.807 8.310 -0.023 0.000 0.516 6 S N 4.399 120.092 115.700 -0.011 0.000 2.380 6 S HA -0.211 4.254 4.470 -0.008 0.000 0.229 6 S C 0.351 174.944 174.600 -0.010 0.000 1.050 6 S CA 1.801 59.995 58.200 -0.009 0.000 1.100 6 S CB 0.170 63.365 63.200 -0.008 0.000 0.984 6 S HN 0.401 8.704 8.310 -0.011 0.000 0.434 7 G N -0.587 108.206 108.800 -0.012 0.000 2.499 7 G HA2 -0.013 3.938 3.960 -0.016 0.000 0.474 7 G HA3 -0.013 3.940 3.960 -0.012 0.000 0.474 7 G C -0.743 174.150 174.900 -0.012 0.000 1.044 7 G CA -0.283 44.809 45.100 -0.013 0.000 1.316 7 G HN -0.109 8.174 8.290 -0.012 0.000 0.617 8 S N 1.804 117.497 115.700 -0.012 0.000 3.429 8 S HA 0.081 4.546 4.470 -0.009 0.000 0.237 8 S C 0.609 175.203 174.600 -0.010 0.000 1.037 8 S CA 0.150 58.344 58.200 -0.010 0.000 0.806 8 S CB 0.767 63.962 63.200 -0.008 0.000 0.882 8 S HN -0.115 8.187 8.310 -0.013 0.000 0.556 9 L N 2.657 123.873 121.223 -0.011 0.000 2.453 9 L HA -0.091 4.245 4.340 -0.008 0.000 0.283 9 L C -0.387 176.476 176.870 -0.012 0.000 1.284 9 L CA 0.371 55.205 54.840 -0.010 0.000 0.822 9 L CB 0.639 42.691 42.059 -0.011 0.000 1.081 9 L HN -0.188 8.036 8.230 -0.011 0.000 0.562 10 S N -1.107 114.587 115.700 -0.010 0.000 2.508 10 S HA 0.096 4.558 4.470 -0.012 0.000 0.284 10 S C 0.146 174.738 174.600 -0.013 0.000 1.192 10 S CA -0.660 57.534 58.200 -0.010 0.000 1.070 10 S CB 0.477 63.673 63.200 -0.006 0.000 1.004 10 S HN -0.184 8.122 8.310 -0.007 0.000 0.493 11 T N 4.582 119.125 114.554 -0.018 0.000 2.779 11 T HA -0.215 4.113 4.350 -0.038 0.000 0.348 11 T C -0.599 174.094 174.700 -0.012 0.000 1.090 11 T CA 1.180 63.264 62.100 -0.026 0.000 1.111 11 T CB 0.656 69.507 68.868 -0.028 0.000 1.026 11 T HN 0.171 8.401 8.240 -0.018 0.000 0.547 12 V N 1.121 121.026 119.914 -0.015 0.000 5.048 12 V HA 0.122 4.262 4.120 0.034 0.000 0.133 12 V C 0.517 176.653 176.094 0.070 0.000 1.124 12 V CA 0.789 63.104 62.300 0.025 0.000 1.228 12 V CB 0.417 32.254 31.823 0.024 0.000 1.711 12 V HN -0.208 7.955 8.190 -0.045 0.000 0.586 13 E N 0.490 120.714 120.200 0.040 0.000 2.097 13 E HA -0.187 4.488 4.350 0.542 0.000 0.196 13 E C 1.009 177.656 176.600 0.079 0.000 1.000 13 E CA 3.042 59.515 56.400 0.122 0.000 0.804 13 E CB -0.379 29.139 29.700 -0.304 0.000 0.740 13 E HN 0.287 8.627 8.360 -0.034 0.000 0.454 14 L N -6.723 114.418 121.223 -0.136 0.000 2.627 14 L HA 0.021 4.300 4.340 -0.101 0.000 0.232 14 L C 0.938 177.799 176.870 -0.014 0.000 1.150 14 L CA -0.971 53.797 54.840 -0.121 0.000 0.917 14 L CB -1.835 40.111 42.059 -0.188 0.000 1.104 14 L HN -0.376 7.748 8.230 -0.173 0.002 0.445 15 S N 0.188 115.901 115.700 0.022 0.000 2.577 15 S HA 0.109 4.583 4.470 0.008 0.000 0.239 15 S C -0.563 174.058 174.600 0.034 0.000 1.236 15 S CA -0.523 57.690 58.200 0.022 0.000 1.233 15 S CB -0.313 62.898 63.200 0.019 0.000 0.908 15 S HN -0.018 8.144 8.310 0.048 0.177 0.493 16 G N -0.434 108.390 108.800 0.041 0.000 2.498 16 G HA2 0.297 4.458 3.960 0.012 0.000 0.312 16 G HA3 0.297 4.424 3.960 0.039 -0.143 0.312 16 G C -1.462 173.449 174.900 0.018 0.000 1.230 16 G CA -1.033 44.084 45.100 0.028 0.000 0.968 16 G HN -0.987 7.258 8.290 0.046 0.072 0.481 17 T N 4.163 118.718 114.554 0.001 0.000 2.784 17 T HA -0.163 4.186 4.350 -0.003 0.000 0.291 17 T C 0.198 174.898 174.700 -0.001 0.000 0.942 17 T CA 1.904 64.001 62.100 -0.004 0.000 1.161 17 T CB 0.681 69.540 68.868 -0.015 0.000 0.885 17 T HN 0.435 8.596 8.240 -0.008 0.074 0.534 18 V N 8.817 128.732 119.914 0.002 0.000 2.539 18 V HA -0.279 4.082 4.120 0.024 -0.227 0.300 18 V C 0.289 176.366 176.094 -0.028 0.000 1.019 18 V CA 1.549 63.850 62.300 0.002 0.000 1.160 18 V CB 0.145 31.970 31.823 0.003 0.000 0.901 18 V HN 0.400 8.591 8.190 0.001 0.000 0.481 19 V N 4.470 124.358 119.914 -0.042 0.000 3.455 19 V HA 0.253 4.326 4.120 -0.079 0.000 0.250 19 V C -0.306 175.683 176.094 -0.175 0.000 1.230 19 V CA -0.225 62.023 62.300 -0.087 0.000 1.105 19 V CB 0.785 32.567 31.823 -0.069 0.000 0.850 19 V HN 0.603 8.650 8.190 -0.018 0.133 0.461 20 K N -1.178 119.094 120.400 -0.213 0.000 2.557 20 K HA 0.280 4.352 4.320 -0.414 0.000 0.261 20 K C -2.637 173.778 176.600 -0.308 0.000 0.932 20 K CA 0.084 56.082 56.287 -0.481 0.000 0.829 20 K CB 3.242 35.175 32.500 -0.945 0.000 1.358 20 K HN -0.706 7.479 8.250 -0.108 0.000 0.430 21 Q N 1.545 121.217 119.800 -0.214 0.000 2.377 21 Q HA 0.650 5.404 4.340 0.491 -0.119 0.279 21 Q C -0.997 175.263 176.000 0.434 0.000 1.049 21 Q CA -1.485 54.449 55.803 0.218 0.000 0.825 21 Q CB 4.650 33.458 28.738 0.116 0.000 1.401 21 Q HN 0.138 8.228 8.270 -0.301 0.000 0.404 22 G N -0.688 108.448 108.800 0.559 0.000 2.344 22 G HA2 0.101 4.269 3.960 0.346 0.000 0.282 22 G HA3 0.101 4.470 3.960 0.681 0.000 0.282 22 G C -3.121 171.886 174.900 0.177 0.000 1.281 22 G CA 0.594 45.974 45.100 0.468 0.000 0.877 22 G HN 0.106 8.664 8.290 0.446 0.000 0.494 23 Y N -0.844 119.616 120.300 0.267 0.000 2.364 23 Y HA 0.352 5.170 4.550 0.251 -0.118 0.340 23 Y C -1.195 174.735 175.900 0.050 0.000 0.975 23 Y CA 0.153 58.365 58.100 0.186 0.000 1.089 23 Y CB 2.559 41.116 38.460 0.162 0.000 1.192 23 Y HN 0.149 8.765 8.280 0.560 0.000 0.454 24 L N -0.959 120.341 121.223 0.128 0.000 2.256 24 L HA 0.518 4.850 4.340 -0.112 -0.059 0.261 24 L C -1.711 175.180 176.870 0.034 0.000 1.022 24 L CA -2.244 52.495 54.840 -0.168 0.000 0.828 24 L CB 4.960 46.471 42.059 -0.914 0.000 1.374 24 L HN 0.944 9.288 8.230 0.349 0.095 0.436 25 A N -1.198 121.620 122.820 -0.004 0.000 2.323 25 A HA 0.726 5.353 4.320 0.179 -0.200 0.305 25 A C -1.490 176.138 177.584 0.073 0.000 1.275 25 A CA -1.569 50.568 52.037 0.167 0.000 0.804 25 A CB 1.368 20.557 19.000 0.314 0.000 1.152 25 A HN 0.115 8.217 8.150 -0.081 0.000 0.487 26 K N 4.555 124.926 120.400 -0.048 0.000 2.174 26 K HA 0.169 4.258 4.320 -0.385 0.000 0.275 26 K C -0.936 175.317 176.600 -0.578 0.000 1.015 26 K CA -1.003 55.115 56.287 -0.282 0.000 0.933 26 K CB 2.253 34.672 32.500 -0.135 0.000 1.025 26 K HN -0.237 8.052 8.250 0.066 0.000 0.463 27 Q N 7.078 126.280 119.800 -0.997 0.000 2.274 27 Q HA 0.034 3.545 4.340 -1.381 0.000 0.256 27 Q C -0.982 174.657 176.000 -0.601 0.000 0.927 27 Q CA 0.035 55.097 55.803 -1.234 0.000 0.939 27 Q CB 1.233 28.986 28.738 -1.643 0.000 1.201 27 Q HN -0.325 7.411 8.270 -0.889 0.000 0.426 28 G N 5.444 113.980 108.800 -0.441 0.000 2.759 28 G HA2 0.335 4.060 3.960 -0.390 0.000 0.297 28 G HA3 0.335 4.120 3.960 -0.292 0.000 0.297 28 G C -1.805 172.990 174.900 -0.176 0.000 1.434 28 G CA -0.076 44.827 45.100 -0.328 0.000 0.980 28 G HN -0.098 7.937 8.290 -0.424 0.000 0.531 29 H N 1.033 120.042 119.070 -0.102 0.000 2.889 29 H HA -0.197 4.324 4.556 -0.060 0.000 0.383 29 H C -0.568 174.737 175.328 -0.039 0.000 1.433 29 H CA -0.180 55.830 56.048 -0.063 0.000 1.461 29 H CB 0.588 30.317 29.762 -0.055 0.000 1.475 29 H HN 0.010 7.981 8.280 -0.515 0.000 0.611 30 K N 0.034 120.539 120.400 0.175 0.000 5.226 30 K HA -0.464 3.877 4.320 0.035 0.000 0.572 30 K C -1.505 175.143 176.600 0.080 0.000 2.579 30 K CA 0.913 57.253 56.287 0.088 0.000 2.030 30 K CB 0.338 32.889 32.500 0.084 0.000 2.527 30 K HN 0.406 8.729 8.250 0.121 0.000 0.150 31 R N -1.214 119.319 120.500 0.056 0.000 3.777 31 R HA -0.344 4.024 4.340 0.047 0.000 0.525 31 R C -1.320 175.017 176.300 0.062 0.000 0.241 31 R CA 0.838 56.971 56.100 0.055 0.000 1.635 31 R CB 0.151 30.486 30.300 0.058 0.000 1.033 31 R HN 0.025 8.320 8.270 0.041 0.000 0.552 32 K N -0.364 120.077 120.400 0.068 0.000 2.505 32 K HA -0.288 4.076 4.320 0.073 0.000 0.272 32 K C 0.659 177.328 176.600 0.115 0.000 0.963 32 K CA 1.050 57.387 56.287 0.084 0.000 0.932 32 K CB 0.250 32.802 32.500 0.085 0.000 0.924 32 K HN 0.024 8.312 8.250 0.063 0.000 0.520 33 N N -0.593 118.198 118.700 0.152 0.000 2.020 33 N HA -0.334 4.521 4.740 0.193 0.000 0.200 33 N C -0.342 175.376 175.510 0.347 0.000 1.054 33 N CA 3.345 56.547 53.050 0.254 0.000 0.874 33 N CB 0.314 38.972 38.487 0.285 0.000 1.075 33 N HN 0.074 8.530 8.380 0.126 0.000 0.446 34 W N -4.067 117.236 121.300 0.005 0.000 2.666 34 W HA 0.237 4.896 4.660 -0.002 0.000 0.334 34 W C -0.235 176.293 176.519 0.016 0.000 1.051 34 W CA -1.315 56.031 57.345 0.001 0.000 1.224 34 W CB 1.278 30.730 29.460 -0.013 0.000 1.405 34 W HN -0.357 8.071 8.180 0.413 0.000 0.513 35 K N 2.508 123.009 120.400 0.168 0.000 2.221 35 K HA 0.297 4.702 4.320 0.142 0.000 0.258 35 K C -0.943 175.752 176.600 0.159 0.000 0.944 35 K CA -1.290 55.077 56.287 0.134 0.000 0.823 35 K CB 2.909 35.459 32.500 0.085 0.000 1.113 35 K HN -0.135 8.156 8.250 0.069 0.000 0.431 36 V N 4.591 124.604 119.914 0.165 0.000 2.555 36 V HA -0.047 4.344 4.120 0.212 -0.144 0.286 36 V C -0.540 175.705 176.094 0.250 0.000 1.044 36 V CA 0.530 62.951 62.300 0.202 0.000 1.026 36 V CB 0.739 32.661 31.823 0.166 0.000 0.981 36 V HN 0.442 8.718 8.190 0.143 0.000 0.480 37 R N 5.289 125.987 120.500 0.330 0.000 2.673 37 R HA 0.374 4.900 4.340 0.309 0.000 0.281 37 R C -2.162 174.388 176.300 0.417 0.000 0.991 37 R CA -2.234 54.072 56.100 0.343 0.000 0.896 37 R CB 4.846 35.296 30.300 0.250 0.000 1.201 37 R HN 1.159 9.508 8.270 0.348 0.130 0.457 38 R N 3.569 124.222 120.500 0.255 0.000 2.291 38 R HA 0.037 4.295 4.340 -0.296 -0.095 0.333 38 R C -1.643 174.718 176.300 0.102 0.000 1.082 38 R CA 0.186 56.247 56.100 -0.065 0.000 0.948 38 R CB 0.131 30.266 30.300 -0.276 0.000 1.009 38 R HN 0.336 8.761 8.270 0.258 0.000 0.460 39 F N 6.121 126.045 119.950 -0.043 0.000 2.399 39 F HA 0.366 5.118 4.527 0.176 -0.120 0.334 39 F C -1.329 174.608 175.800 0.228 0.000 1.097 39 F CA -0.029 57.990 58.000 0.033 0.000 1.076 39 F CB 3.171 41.974 39.000 -0.328 0.000 1.162 39 F HN 0.107 8.575 8.300 0.279 0.000 0.495 40 V N 1.256 121.435 119.914 0.442 0.000 2.656 40 V HA 0.450 4.883 4.120 0.521 0.000 0.307 40 V C -2.576 173.793 176.094 0.459 0.000 1.051 40 V CA -2.248 60.325 62.300 0.455 0.000 0.893 40 V CB 3.585 35.617 31.823 0.348 0.000 0.999 40 V HN 1.148 9.410 8.190 0.316 0.118 0.426 41 L N 6.897 128.356 121.223 0.394 0.000 2.322 41 L HA 0.522 5.048 4.340 0.309 0.000 0.281 41 L C -1.661 175.291 176.870 0.136 0.000 1.014 41 L CA -1.393 53.609 54.840 0.271 0.000 0.815 41 L CB 2.808 44.978 42.059 0.185 0.000 1.247 41 L HN 1.140 9.469 8.230 0.318 0.092 0.421 42 R N 3.016 123.594 120.500 0.131 0.000 2.888 42 R HA 0.627 5.140 4.340 0.052 -0.142 0.264 42 R C -1.724 174.595 176.300 0.033 0.000 1.045 42 R CA -2.047 54.102 56.100 0.081 0.000 0.962 42 R CB 4.796 35.163 30.300 0.113 0.000 1.210 42 R HN 0.653 9.021 8.270 0.162 0.000 0.479 43 K N -1.889 118.510 120.400 -0.002 0.000 2.523 43 K HA 0.113 4.413 4.320 -0.066 -0.019 0.257 43 K C -2.300 174.268 176.600 -0.053 0.000 0.932 43 K CA -0.807 55.455 56.287 -0.042 0.000 0.812 43 K CB 3.101 35.578 32.500 -0.038 0.000 1.326 43 K HN 0.246 8.410 8.250 0.004 0.088 0.433 44 D N 0.970 121.315 120.400 -0.092 0.000 3.205 44 D HA -0.287 4.286 4.640 -0.112 0.000 0.227 44 D C -1.887 174.380 176.300 -0.054 0.000 1.171 44 D CA 0.038 53.989 54.000 -0.082 0.000 0.929 44 D CB -0.361 40.408 40.800 -0.052 0.000 0.900 44 D HN 0.379 8.718 8.370 -0.125 -0.044 0.404 45 P HA 0.050 4.337 4.420 -0.221 0.000 0.274 45 P C -1.846 175.273 177.300 -0.301 0.000 1.256 45 P CA -0.566 62.401 63.100 -0.223 0.000 0.795 45 P CB 1.014 32.571 31.700 -0.239 0.000 1.038 46 A N 0.066 122.577 122.820 -0.515 0.000 2.366 46 A HA 0.167 4.552 4.320 -0.173 -0.169 0.322 46 A C -1.660 175.620 177.584 -0.508 0.000 1.397 46 A CA -0.919 50.902 52.037 -0.360 0.000 0.984 46 A CB 0.406 19.268 19.000 -0.230 0.000 1.149 46 A HN 0.154 7.931 8.150 -0.620 0.000 0.540 47 F N 0.948 120.927 119.950 0.049 0.000 2.662 47 F HA 0.219 4.735 4.527 -0.018 0.000 0.312 47 F C -2.431 173.388 175.800 0.031 0.000 1.113 47 F CA -1.759 56.264 58.000 0.039 0.000 0.951 47 F CB 5.278 44.373 39.000 0.158 0.000 1.344 47 F HN -0.345 8.006 8.300 0.085 0.000 0.462 48 L N 0.527 121.785 121.223 0.059 0.000 2.446 48 L HA 0.745 5.354 4.340 0.177 -0.163 0.268 48 L C -2.340 174.311 176.870 -0.365 0.000 0.975 48 L CA -0.555 54.252 54.840 -0.054 0.000 0.848 48 L CB 2.930 44.939 42.059 -0.084 0.000 1.225 48 L HN 0.096 8.230 8.230 -0.160 0.000 0.410 49 H N 6.059 125.027 119.070 -0.170 0.000 2.710 49 H HA 0.464 4.701 4.556 -0.531 0.000 0.361 49 H C -1.858 173.220 175.328 -0.416 0.000 1.175 49 H CA -1.580 54.216 56.048 -0.420 0.000 1.206 49 H CB 4.141 33.604 29.762 -0.498 0.000 1.750 49 H HN 0.175 8.593 8.280 0.229 0.000 0.553 50 Y N -5.434 114.443 120.300 -0.704 0.000 2.504 50 Y HA 0.948 5.409 4.550 -0.431 -0.169 0.344 50 Y C -2.221 173.264 175.900 -0.693 0.000 1.023 50 Y CA -2.398 55.227 58.100 -0.791 0.000 1.020 50 Y CB 2.680 40.167 38.460 -1.622 0.000 1.282 50 Y HN 0.047 7.466 8.280 -1.434 0.000 0.454 51 Y N -0.496 119.722 120.300 -0.137 0.000 2.468 51 Y HA 0.255 4.809 4.550 -0.130 -0.083 0.342 51 Y C -1.336 174.578 175.900 0.024 0.000 1.021 51 Y CA -1.413 56.639 58.100 -0.081 0.000 1.079 51 Y CB 3.311 41.728 38.460 -0.072 0.000 1.226 51 Y HN 0.986 9.363 8.280 0.335 0.104 0.460 52 D N 0.877 121.383 120.400 0.177 0.000 2.317 52 D HA 0.170 4.920 4.640 0.184 0.000 0.252 52 D C -0.452 175.951 176.300 0.172 0.000 1.174 52 D CA -3.696 50.403 54.000 0.164 0.000 0.866 52 D CB 2.038 42.908 40.800 0.116 0.000 1.127 52 D HN 0.270 8.719 8.370 0.131 0.000 0.467 53 P HA -0.034 4.500 4.420 0.189 0.000 0.217 53 P C 0.545 177.922 177.300 0.128 0.000 1.154 53 P CA 0.887 64.105 63.100 0.197 0.000 0.841 53 P CB 0.986 32.852 31.700 0.277 0.000 0.790 54 S N -2.380 113.388 115.700 0.113 0.000 2.407 54 S HA -0.267 4.246 4.470 0.071 0.000 0.235 54 S C 0.302 174.943 174.600 0.069 0.000 1.036 54 S CA 1.856 60.105 58.200 0.081 0.000 1.013 54 S CB 0.244 63.489 63.200 0.075 0.000 0.820 54 S HN -0.115 8.367 8.310 0.128 -0.095 0.476 55 K N -0.685 119.761 120.400 0.077 0.000 2.419 55 K HA 0.161 4.512 4.320 0.051 0.000 0.246 55 K C -1.348 175.289 176.600 0.062 0.000 1.037 55 K CA -1.153 55.172 56.287 0.062 0.000 0.982 55 K CB 1.192 33.727 32.500 0.059 0.000 1.283 55 K HN -0.935 7.658 8.250 0.092 -0.288 0.500 56 E N 0.048 120.278 120.200 0.049 0.000 3.108 56 E HA 0.148 4.526 4.350 0.047 0.000 0.228 56 E C -1.480 175.142 176.600 0.037 0.000 1.176 56 E CA -0.187 56.238 56.400 0.041 0.000 0.881 56 E CB 0.364 30.082 29.700 0.030 0.000 1.354 56 E HN 0.147 8.533 8.360 0.043 0.000 0.400 57 E N 1.966 122.197 120.200 0.051 0.000 2.263 57 E HA 0.186 4.556 4.350 0.033 0.000 0.268 57 E C -0.356 176.289 176.600 0.075 0.000 0.884 57 E CA -0.962 55.469 56.400 0.052 0.000 0.766 57 E CB 1.664 31.395 29.700 0.050 0.000 1.196 57 E HN -0.081 8.320 8.360 0.068 0.000 0.416 58 N N 2.828 121.552 118.700 0.040 0.000 2.043 58 N HA -0.248 4.455 4.740 -0.062 0.000 0.193 58 N C 0.141 175.750 175.510 0.165 0.000 1.037 58 N CA 1.622 54.680 53.050 0.014 0.000 0.851 58 N CB 0.459 38.940 38.487 -0.010 0.000 1.027 58 N HN 0.312 8.706 8.380 0.023 0.000 0.422 59 R N -0.392 120.196 120.500 0.147 0.000 2.698 59 R HA -0.073 4.379 4.340 0.186 0.000 0.266 59 R C -2.080 174.306 176.300 0.142 0.000 1.026 59 R CA -0.383 55.802 56.100 0.143 0.000 1.102 59 R CB 0.350 30.654 30.300 0.006 0.000 0.978 59 R HN 0.020 8.334 8.270 0.073 0.000 0.436 60 P HA -0.024 3.627 4.420 -1.338 -0.033 0.276 60 P C -1.121 175.827 177.300 -0.585 0.000 1.252 60 P CA -0.726 61.732 63.100 -1.071 0.000 0.802 60 P CB 0.553 31.382 31.700 -1.452 0.000 1.035 61 V N -1.743 117.771 119.914 -0.667 0.000 2.719 61 V HA -0.145 3.839 4.120 -0.228 0.000 0.252 61 V C 0.690 176.462 176.094 -0.536 0.000 1.065 61 V CA 0.711 62.766 62.300 -0.408 0.000 1.086 61 V CB -0.132 31.620 31.823 -0.119 0.000 0.700 61 V HN 0.939 8.508 8.190 -0.824 0.127 0.467 62 G N -3.625 104.472 108.800 -1.173 0.000 2.894 62 G HA2 0.335 4.045 3.960 -0.417 0.000 0.164 62 G HA3 0.335 3.967 3.960 -0.547 0.000 0.164 62 G C -2.095 172.260 174.900 -0.908 0.000 1.180 62 G CA -0.385 44.216 45.100 -0.831 0.000 0.997 62 G HN -0.788 6.419 8.290 -1.781 0.014 0.572 63 G N -0.622 107.791 108.800 -0.645 0.000 2.873 63 G HA2 -0.066 3.503 3.960 -0.952 0.000 0.507 63 G HA3 -0.066 2.884 3.960 -1.682 0.000 0.507 63 G C -1.630 172.918 174.900 -0.586 0.000 1.440 63 G CA -0.264 44.259 45.100 -0.962 0.000 1.016 63 G HN -0.507 7.685 8.290 -0.163 0.000 0.615 64 F N 1.238 120.954 119.950 -0.390 0.000 2.561 64 F HA 0.589 4.992 4.527 -0.207 0.000 0.321 64 F C -0.843 174.928 175.800 -0.049 0.000 1.065 64 F CA -3.004 54.873 58.000 -0.205 0.000 0.934 64 F CB 2.317 41.212 39.000 -0.176 0.000 1.215 64 F HN -0.510 6.887 8.300 -1.504 0.000 0.471 65 S N 0.012 115.857 115.700 0.243 0.000 2.568 65 S HA -0.110 4.764 4.470 0.674 0.000 0.282 65 S C -0.393 174.452 174.600 0.409 0.000 1.338 65 S CA 0.992 59.447 58.200 0.424 0.000 1.045 65 S CB 0.635 64.069 63.200 0.391 0.000 0.873 65 S HN 0.103 8.546 8.310 0.221 0.000 0.516 66 L N 0.791 122.214 121.223 0.333 0.000 2.362 66 L HA 0.147 4.673 4.340 0.310 0.000 0.204 66 L C 1.410 178.367 176.870 0.146 0.000 1.060 66 L CA 1.331 56.307 54.840 0.227 0.000 0.827 66 L CB 0.438 42.584 42.059 0.144 0.000 1.027 66 L HN -0.321 8.114 8.230 0.342 0.000 0.474 67 R N 0.251 120.795 120.500 0.074 0.000 2.168 67 R HA -0.349 3.998 4.340 0.012 0.000 0.242 67 R C 2.113 178.462 176.300 0.081 0.000 1.123 67 R CA 2.437 58.562 56.100 0.041 0.000 0.928 67 R CB -0.542 29.764 30.300 0.011 0.000 0.873 67 R HN -0.549 7.736 8.270 0.025 0.000 0.434 68 G N -1.495 107.374 108.800 0.116 0.000 3.741 68 G HA2 0.097 4.110 3.960 0.088 0.000 0.263 68 G HA3 0.097 4.125 3.960 0.113 0.000 0.263 68 G C -1.930 173.055 174.900 0.143 0.000 1.175 68 G CA -0.387 44.781 45.100 0.114 0.000 1.642 68 G HN 0.187 8.562 8.290 0.141 0.000 0.644 69 S N -1.547 114.241 115.700 0.147 0.000 2.794 69 S HA 0.364 4.997 4.470 0.163 -0.065 0.299 69 S C -2.103 172.574 174.600 0.128 0.000 1.179 69 S CA -1.224 57.079 58.200 0.172 0.000 0.838 69 S CB 3.306 66.668 63.200 0.269 0.000 1.206 69 S HN -0.293 8.021 8.310 0.126 0.071 0.523 70 L N -2.526 118.773 121.223 0.127 0.000 2.491 70 L HA 0.380 4.766 4.340 0.077 0.000 0.254 70 L C -2.621 174.307 176.870 0.096 0.000 1.048 70 L CA -0.738 54.151 54.840 0.082 0.000 0.855 70 L CB 4.101 46.181 42.059 0.036 0.000 1.466 70 L HN -0.634 7.625 8.230 0.151 0.062 0.409 71 V N 0.341 120.294 119.914 0.065 0.000 2.932 71 V HA 0.645 5.044 4.120 0.122 -0.205 0.307 71 V C -2.404 173.711 176.094 0.036 0.000 1.147 71 V CA -1.684 60.662 62.300 0.077 0.000 0.951 71 V CB 3.755 35.614 31.823 0.061 0.000 1.031 71 V HN 0.093 8.308 8.190 0.040 0.000 0.426 72 S N 5.107 120.842 115.700 0.058 0.000 2.615 72 S HA 0.401 4.880 4.470 0.014 0.000 0.269 72 S C -2.462 172.179 174.600 0.068 0.000 1.161 72 S CA -0.886 57.330 58.200 0.027 0.000 0.817 72 S CB 3.861 67.052 63.200 -0.016 0.000 1.131 72 S HN 0.610 8.995 8.310 0.125 0.000 0.467 73 A N 0.163 123.007 122.820 0.039 0.000 2.269 73 A HA 0.470 4.986 4.320 0.123 -0.122 0.319 73 A C -0.634 176.945 177.584 -0.010 0.000 1.110 73 A CA -1.648 50.421 52.037 0.053 0.000 0.847 73 A CB 1.581 20.609 19.000 0.048 0.000 1.161 73 A HN 0.170 8.331 8.150 0.017 0.000 0.497 74 L N 0.572 121.779 121.223 -0.027 0.000 2.321 74 L HA 0.234 4.542 4.340 -0.054 0.000 0.272 74 L C 0.404 177.265 176.870 -0.016 0.000 1.050 74 L CA -0.696 54.113 54.840 -0.051 0.000 0.893 74 L CB -1.420 40.575 42.059 -0.107 0.000 1.272 74 L HN -0.022 8.116 8.230 -0.004 0.090 0.435 75 E N 3.416 123.613 120.200 -0.006 0.000 2.058 75 E HA -0.360 3.991 4.350 0.001 0.000 0.194 75 E C -0.484 176.117 176.600 0.002 0.000 0.997 75 E CA 1.966 58.366 56.400 0.000 0.000 0.801 75 E CB 0.145 29.847 29.700 0.003 0.000 0.746 75 E HN 0.099 8.455 8.360 -0.007 0.000 0.450 76 D N -0.148 120.256 120.400 0.007 0.000 2.660 76 D HA -0.186 4.461 4.640 0.012 0.000 0.253 76 D C -0.364 175.939 176.300 0.006 0.000 1.256 76 D CA 0.678 54.685 54.000 0.013 0.000 0.914 76 D CB 0.385 41.203 40.800 0.029 0.000 1.137 76 D HN -0.019 8.357 8.370 0.009 0.000 0.542 77 N N 2.846 121.547 118.700 0.001 0.000 2.307 77 N HA -0.290 4.443 4.740 -0.012 0.000 0.230 77 N C 1.274 176.779 175.510 -0.009 0.000 1.297 77 N CA 1.613 54.659 53.050 -0.007 0.000 0.884 77 N CB 1.119 39.601 38.487 -0.007 0.000 1.115 77 N HN -0.125 8.257 8.380 0.003 0.000 0.436 78 G N 1.601 110.387 108.800 -0.024 0.000 2.952 78 G HA2 -0.389 3.541 3.960 -0.050 0.000 0.346 78 G HA3 -0.389 3.557 3.960 -0.023 0.000 0.346 78 G C -0.711 174.175 174.900 -0.023 0.000 1.191 78 G CA 1.484 46.565 45.100 -0.031 0.000 0.961 78 G HN 0.146 8.418 8.290 -0.029 0.000 0.588 79 V N 2.066 121.981 119.914 0.002 0.000 2.785 79 V HA 0.349 4.491 4.120 0.037 0.000 0.300 79 V C -1.330 174.800 176.094 0.059 0.000 1.062 79 V CA -2.890 59.430 62.300 0.034 0.000 1.029 79 V CB 0.869 32.713 31.823 0.034 0.000 1.024 79 V HN -0.432 7.759 8.190 0.003 0.000 0.477 80 P HA 0.079 4.559 4.420 0.100 0.000 0.204 80 P C -0.949 176.423 177.300 0.121 0.000 1.215 80 P CA 1.691 64.882 63.100 0.152 0.000 0.908 80 P CB 0.852 32.765 31.700 0.354 0.000 0.738 81 T N -4.315 110.322 114.554 0.138 0.000 3.469 81 T HA 0.069 4.460 4.350 0.068 0.000 0.242 81 T C -0.340 174.394 174.700 0.055 0.000 0.994 81 T CA 1.319 63.472 62.100 0.089 0.000 1.152 81 T CB 0.594 69.525 68.868 0.104 0.000 1.205 81 T HN -0.448 7.897 8.240 0.176 0.000 0.372 82 G N 2.327 111.151 108.800 0.040 0.000 4.904 82 G HA2 0.169 4.137 3.960 0.013 0.000 0.265 82 G HA3 0.169 4.125 3.960 -0.007 0.000 0.265 82 G C -1.487 173.398 174.900 -0.024 0.000 1.227 82 G CA 0.175 45.278 45.100 0.005 0.000 0.926 82 G HN 0.004 8.323 8.290 0.048 0.000 0.581 83 V N 0.202 120.118 119.914 0.003 0.000 2.532 83 V HA 0.002 4.071 4.120 -0.085 0.000 0.295 83 V C -0.046 176.065 176.094 0.029 0.000 1.041 83 V CA -0.868 61.425 62.300 -0.012 0.000 0.926 83 V CB 1.938 33.788 31.823 0.046 0.000 0.992 83 V HN -0.496 7.721 8.190 0.044 0.000 0.457 84 K N 4.979 125.392 120.400 0.022 0.000 2.569 84 K HA -0.253 4.081 4.320 0.022 0.000 0.280 84 K C 1.036 177.678 176.600 0.070 0.000 0.984 84 K CA 1.276 57.587 56.287 0.041 0.000 1.064 84 K CB 0.175 32.700 32.500 0.042 0.000 0.866 84 K HN 0.315 8.557 8.250 -0.013 0.000 0.492 85 G N 4.491 113.319 108.800 0.048 0.000 2.698 85 G HA2 -0.445 3.532 3.960 0.027 0.000 0.337 85 G HA3 -0.445 3.543 3.960 0.046 0.000 0.337 85 G C -1.582 173.341 174.900 0.040 0.000 1.286 85 G CA 0.949 46.074 45.100 0.041 0.000 1.000 85 G HN 0.484 8.795 8.290 0.034 0.000 0.547 86 N N 0.568 119.286 118.700 0.030 0.000 2.966 86 N HA 0.069 4.822 4.740 0.023 0.000 0.314 86 N C -2.133 173.357 175.510 -0.033 0.000 1.397 86 N CA -1.098 51.955 53.050 0.004 0.000 0.776 86 N CB 2.400 40.872 38.487 -0.025 0.000 1.576 86 N HN -0.057 8.338 8.380 0.026 0.000 0.592 87 V N -2.397 117.457 119.914 -0.100 0.000 3.188 87 V HA 0.145 3.986 4.120 -0.465 0.000 0.305 87 V C -0.753 175.164 176.094 -0.295 0.000 1.232 87 V CA -1.973 60.153 62.300 -0.290 0.000 1.043 87 V CB 3.929 35.643 31.823 -0.182 0.000 1.068 87 V HN -0.082 8.064 8.190 -0.072 0.000 0.439 88 Q N 0.965 120.495 119.800 -0.450 0.000 3.001 88 Q HA -0.121 4.079 4.340 -0.232 0.000 0.190 88 Q C -0.417 175.470 176.000 -0.188 0.000 1.201 88 Q CA 0.678 56.302 55.803 -0.298 0.000 1.308 88 Q CB 0.449 28.989 28.738 -0.330 0.000 1.467 88 Q HN 0.151 7.975 8.270 -0.744 0.000 0.706 89 G N -2.979 105.741 108.800 -0.134 0.000 2.542 89 G HA2 0.194 4.110 3.960 -0.074 0.000 0.311 89 G HA3 0.194 4.118 3.960 -0.060 0.000 0.311 89 G C -1.426 173.442 174.900 -0.053 0.000 1.298 89 G CA -0.770 44.282 45.100 -0.079 0.000 0.973 89 G HN -0.028 8.183 8.290 -0.131 0.000 0.487 90 N N -0.177 118.506 118.700 -0.029 0.000 2.846 90 N HA -0.405 4.343 4.740 0.014 0.000 0.249 90 N C -1.481 174.046 175.510 0.028 0.000 1.090 90 N CA 0.821 53.875 53.050 0.007 0.000 0.674 90 N CB -1.638 36.861 38.487 0.019 0.000 0.938 90 N HN 0.389 8.751 8.380 -0.029 0.000 0.559 91 L N -3.214 118.009 121.223 -0.001 0.000 2.578 91 L HA 0.834 5.359 4.340 0.024 -0.170 0.259 91 L C -0.861 176.048 176.870 0.064 0.000 1.082 91 L CA -0.856 53.974 54.840 -0.017 0.000 0.843 91 L CB 2.918 44.914 42.059 -0.105 0.000 1.535 91 L HN -0.409 7.807 8.230 -0.023 0.000 0.510 92 F N -5.521 114.376 119.950 -0.088 0.000 2.665 92 F HA 0.648 5.146 4.527 -0.154 -0.063 0.308 92 F C -3.185 172.493 175.800 -0.203 0.000 1.112 92 F CA -1.454 56.469 58.000 -0.127 0.000 0.972 92 F CB 2.929 41.901 39.000 -0.047 0.000 1.295 92 F HN 0.157 8.163 8.300 -0.491 0.000 0.440 93 K N -1.881 118.496 120.400 -0.039 0.000 2.295 93 K HA 0.809 5.182 4.320 -0.218 -0.184 0.239 93 K C -1.547 175.148 176.600 0.158 0.000 0.991 93 K CA -2.410 53.795 56.287 -0.136 0.000 0.845 93 K CB 3.598 35.830 32.500 -0.447 0.000 1.197 93 K HN 0.855 9.019 8.250 0.031 0.104 0.441 94 V N 1.157 121.168 119.914 0.162 0.000 2.380 94 V HA 0.334 4.699 4.120 0.162 -0.148 0.286 94 V C -1.063 175.101 176.094 0.117 0.000 1.015 94 V CA -1.102 61.303 62.300 0.175 0.000 0.834 94 V CB 2.349 34.311 31.823 0.231 0.000 1.009 94 V HN 0.237 8.496 8.190 0.162 0.028 0.428 95 I N 8.618 129.205 120.570 0.028 0.000 2.308 95 I HA 0.087 4.422 4.170 0.140 -0.081 0.293 95 I C -0.179 176.008 176.117 0.117 0.000 1.078 95 I CA -0.250 61.056 61.300 0.009 0.000 1.292 95 I CB -0.830 37.004 38.000 -0.278 0.000 1.423 95 I HN 0.513 8.648 8.210 0.005 0.078 0.493 96 T N 3.714 118.373 114.554 0.175 0.000 2.771 96 T HA 0.209 4.664 4.350 0.176 0.000 0.290 96 T C 1.661 176.447 174.700 0.143 0.000 1.005 96 T CA -1.328 60.875 62.100 0.172 0.000 0.944 96 T CB 1.382 70.375 68.868 0.209 0.000 1.147 96 T HN -0.270 8.090 8.240 0.199 0.000 0.534 97 K N -0.464 120.015 120.400 0.132 0.000 2.283 97 K HA -0.242 4.135 4.320 0.095 0.000 0.202 97 K C -0.154 176.496 176.600 0.083 0.000 1.048 97 K CA 2.934 59.283 56.287 0.102 0.000 0.948 97 K CB -0.708 31.850 32.500 0.098 0.000 0.742 97 K HN -0.017 8.324 8.250 0.151 0.000 0.458 98 D N -1.391 119.058 120.400 0.081 0.000 2.336 98 D HA 0.152 4.812 4.640 0.033 0.000 0.228 98 D C -1.595 174.709 176.300 0.006 0.000 1.120 98 D CA -0.504 53.518 54.000 0.037 0.000 0.839 98 D CB -0.854 39.962 40.800 0.027 0.000 0.932 98 D HN -0.486 7.912 8.370 0.104 0.033 0.509 99 D N -3.037 117.409 120.400 0.077 0.000 2.702 99 D HA -0.374 4.559 4.640 0.369 -0.071 0.233 99 D C 0.132 176.317 176.300 -0.192 0.000 1.164 99 D CA 1.586 55.666 54.000 0.134 0.000 0.638 99 D CB -2.504 38.343 40.800 0.078 0.000 1.041 99 D HN -0.009 8.237 8.370 0.112 0.192 0.422 100 T N -0.719 113.781 114.554 -0.090 0.000 2.770 100 T HA -0.237 3.873 4.350 -0.401 0.000 0.258 100 T C -0.269 174.234 174.700 -0.329 0.000 1.039 100 T CA 2.332 64.224 62.100 -0.346 0.000 1.143 100 T CB 1.000 69.591 68.868 -0.462 0.000 0.866 100 T HN -0.672 7.588 8.240 0.031 -0.002 0.428 101 H N -3.076 115.840 119.070 -0.257 0.000 3.609 101 H HA -0.391 4.237 4.556 0.002 -0.070 0.357 101 H C -1.412 173.832 175.328 -0.141 0.000 1.049 101 H CA -0.380 55.616 56.048 -0.087 0.000 1.107 101 H CB -2.713 27.074 29.762 0.041 0.000 1.488 101 H HN -0.235 8.135 8.280 0.151 0.000 0.379 102 Y N 2.140 122.480 120.300 0.067 0.000 2.367 102 Y HA 0.057 4.584 4.550 -0.038 0.000 0.342 102 Y C -0.662 175.273 175.900 0.059 0.000 0.979 102 Y CA -0.506 57.574 58.100 -0.033 0.000 1.161 102 Y CB 0.436 38.713 38.460 -0.304 0.000 1.155 102 Y HN 0.557 8.838 8.280 0.203 0.121 0.503 103 Y N 4.660 124.885 120.300 -0.124 0.000 2.336 103 Y HA 0.103 4.676 4.550 -0.195 -0.139 0.335 103 Y C -0.732 174.930 175.900 -0.397 0.000 1.046 103 Y CA -0.380 57.591 58.100 -0.216 0.000 1.198 103 Y CB 0.061 38.426 38.460 -0.158 0.000 1.182 103 Y HN 0.525 8.963 8.280 0.263 0.000 0.502 104 I N 1.201 121.431 120.570 -0.567 0.000 3.145 104 I HA 0.408 4.468 4.170 -0.406 -0.133 0.313 104 I C -1.926 173.778 176.117 -0.688 0.000 1.122 104 I CA -1.733 59.143 61.300 -0.706 0.000 0.987 104 I CB 5.215 42.698 38.000 -0.862 0.000 1.236 104 I HN 0.768 8.443 8.210 -0.893 0.000 0.453 105 Q N -0.410 119.216 119.800 -0.290 0.000 2.413 105 Q HA 0.381 4.621 4.340 -0.165 0.000 0.276 105 Q C -2.066 173.906 176.000 -0.047 0.000 1.099 105 Q CA -2.070 53.673 55.803 -0.100 0.000 0.814 105 Q CB 3.760 32.524 28.738 0.043 0.000 1.379 105 Q HN -0.173 7.941 8.270 -0.260 0.000 0.436 106 A N 3.116 125.985 122.820 0.082 0.000 2.320 106 A HA 0.370 4.698 4.320 0.014 0.000 0.334 106 A C -0.797 176.850 177.584 0.105 0.000 1.147 106 A CA -1.828 50.284 52.037 0.125 0.000 0.820 106 A CB 1.590 20.755 19.000 0.276 0.000 1.218 106 A HN 0.538 8.744 8.150 0.093 0.000 0.482 107 S N -0.198 115.590 115.700 0.146 0.000 2.365 107 S HA -0.200 4.333 4.470 0.104 0.000 0.225 107 S C 0.137 174.799 174.600 0.104 0.000 1.039 107 S CA 2.899 61.180 58.200 0.134 0.000 1.033 107 S CB 0.440 63.752 63.200 0.186 0.000 0.887 107 S HN 0.519 8.947 8.310 0.197 0.000 0.447 108 S N -3.293 112.482 115.700 0.125 0.000 2.632 108 S HA 0.238 4.747 4.470 0.064 0.000 0.289 108 S C -0.772 173.884 174.600 0.094 0.000 1.115 108 S CA -1.099 57.154 58.200 0.090 0.000 0.889 108 S CB 1.769 65.018 63.200 0.082 0.000 1.116 108 S HN -0.710 7.703 8.310 0.171 0.000 0.486 109 K N 2.387 122.825 120.400 0.063 0.000 2.074 109 K HA -0.370 3.988 4.320 0.064 0.000 0.209 109 K C 1.518 178.160 176.600 0.071 0.000 1.048 109 K CA 3.770 60.093 56.287 0.059 0.000 0.926 109 K CB -0.036 32.485 32.500 0.035 0.000 0.713 109 K HN 0.435 8.714 8.250 0.047 0.000 0.444 110 A N -2.103 120.756 122.820 0.065 0.000 1.855 110 A HA -0.122 4.223 4.320 0.042 0.000 0.215 110 A C 1.534 179.168 177.584 0.085 0.000 1.191 110 A CA 2.698 54.769 52.037 0.056 0.000 0.613 110 A CB -0.919 18.105 19.000 0.039 0.000 0.829 110 A HN -0.024 8.161 8.150 0.059 0.001 0.442 111 E N -0.557 119.720 120.200 0.129 0.000 2.197 111 E HA -0.433 4.007 4.350 0.150 0.000 0.205 111 E C 1.993 178.782 176.600 0.316 0.000 1.029 111 E CA 3.560 60.098 56.400 0.230 0.000 0.828 111 E CB -0.488 29.401 29.700 0.316 0.000 0.737 111 E HN 0.283 8.714 8.360 0.119 0.000 0.464 112 R N -1.209 119.436 120.500 0.242 0.000 2.092 112 R HA -0.373 4.155 4.340 0.314 0.000 0.226 112 R C 1.815 178.161 176.300 0.078 0.000 1.140 112 R CA 3.349 59.584 56.100 0.224 0.000 0.910 112 R CB -0.222 30.215 30.300 0.228 0.000 0.822 112 R HN -0.252 8.126 8.270 0.192 0.007 0.433 113 A N -1.395 121.456 122.820 0.052 0.000 1.985 113 A HA -0.391 3.919 4.320 -0.016 0.000 0.223 113 A C 2.457 180.021 177.584 -0.033 0.000 1.189 113 A CA 3.124 55.161 52.037 -0.000 0.000 0.658 113 A CB -1.250 17.755 19.000 0.008 0.000 0.820 113 A HN -0.389 7.805 8.150 0.072 0.000 0.464 114 E N -1.889 118.298 120.200 -0.022 0.000 2.028 114 E HA -0.326 3.966 4.350 -0.097 0.000 0.191 114 E C 2.491 179.006 176.600 -0.142 0.000 0.988 114 E CA 3.436 59.777 56.400 -0.098 0.000 0.799 114 E CB -0.034 29.585 29.700 -0.134 0.000 0.755 114 E HN -0.106 8.177 8.360 0.021 0.090 0.447 115 W N -0.536 120.676 121.300 -0.147 0.000 2.364 115 W HA -0.303 4.282 4.660 -0.124 0.000 0.281 115 W C 2.657 178.959 176.519 -0.361 0.000 1.219 115 W CA 3.551 60.763 57.345 -0.222 0.000 1.220 115 W CB -0.004 29.313 29.460 -0.238 0.000 1.127 115 W HN 0.505 8.596 8.180 0.157 0.183 0.556 116 I N -0.207 120.242 120.570 -0.201 0.000 2.146 116 I HA -0.696 3.250 4.170 -0.373 0.000 0.231 116 I C 1.713 177.763 176.117 -0.112 0.000 1.063 116 I CA 4.460 65.610 61.300 -0.250 0.000 1.340 116 I CB -0.269 37.602 38.000 -0.215 0.000 1.100 116 I HN 0.772 8.668 8.210 -0.143 0.228 0.403 117 E N -0.538 119.611 120.200 -0.084 0.000 2.164 117 E HA -0.588 3.734 4.350 -0.047 0.000 0.206 117 E C 2.441 179.006 176.600 -0.060 0.000 1.032 117 E CA 3.350 59.713 56.400 -0.061 0.000 0.832 117 E CB -0.191 29.474 29.700 -0.058 0.000 0.742 117 E HN 0.032 8.343 8.360 -0.082 0.000 0.460 118 A N -0.935 121.836 122.820 -0.082 0.000 1.834 118 A HA -0.391 3.878 4.320 -0.085 0.000 0.216 118 A C 1.765 179.334 177.584 -0.025 0.000 1.203 118 A CA 3.370 55.359 52.037 -0.080 0.000 0.621 118 A CB -0.561 18.348 19.000 -0.152 0.000 0.841 118 A HN 0.009 8.091 8.150 -0.103 0.006 0.446 119 I N -1.709 118.869 120.570 0.013 0.000 2.091 119 I HA -0.762 3.461 4.170 0.089 0.000 0.240 119 I C 2.177 178.318 176.117 0.039 0.000 1.046 119 I CA 4.249 65.587 61.300 0.063 0.000 1.306 119 I CB -0.389 37.672 38.000 0.101 0.000 1.018 119 I HN -0.598 7.617 8.210 0.009 0.000 0.404 120 K N -1.582 118.826 120.400 0.013 0.000 2.052 120 K HA -0.400 3.935 4.320 0.025 0.000 0.215 120 K C 1.229 177.831 176.600 0.004 0.000 1.053 120 K CA 2.827 59.120 56.287 0.010 0.000 0.934 120 K CB -0.335 32.161 32.500 -0.007 0.000 0.717 120 K HN -0.319 7.927 8.250 -0.007 0.000 0.450 121 K N -4.158 116.235 120.400 -0.010 0.000 2.015 121 K HA -0.368 3.941 4.320 -0.018 0.000 0.220 121 K C 2.272 178.864 176.600 -0.013 0.000 1.055 121 K CA 2.496 58.773 56.287 -0.017 0.000 0.951 121 K CB -0.200 32.282 32.500 -0.030 0.000 0.725 121 K HN -0.267 7.900 8.250 -0.019 0.072 0.449 122 L N -3.563 117.655 121.223 -0.008 0.000 1.990 122 L HA -0.209 4.109 4.340 -0.036 0.000 0.213 122 L C 1.226 178.093 176.870 -0.006 0.000 1.072 122 L CA 1.280 56.111 54.840 -0.016 0.000 0.755 122 L CB -0.976 41.080 42.059 -0.006 0.000 0.889 122 L HN -0.583 7.646 8.230 -0.002 0.000 0.432 123 T N -6.461 108.106 114.554 0.022 0.000 2.698 123 T HA -0.083 4.287 4.350 0.032 0.000 0.295 123 T C -0.022 174.689 174.700 0.018 0.000 1.007 123 T CA -0.289 61.831 62.100 0.033 0.000 0.980 123 T CB 1.137 70.042 68.868 0.062 0.000 1.036 123 T HN -0.355 7.851 8.240 0.034 0.055 0.526 124 S N 0.293 116.006 115.700 0.022 0.000 2.422 124 S HA 0.093 4.567 4.470 0.007 0.000 0.298 124 S C -0.495 174.114 174.600 0.014 0.000 1.118 124 S CA 0.090 58.298 58.200 0.014 0.000 1.083 124 S CB 0.677 63.886 63.200 0.015 0.000 0.971 124 S HN 0.057 8.386 8.310 0.032 0.000 0.478 125 G N 3.750 112.555 108.800 0.007 0.000 2.428 125 G HA2 0.144 4.108 3.960 0.006 0.000 0.305 125 G HA3 0.144 4.108 3.960 0.006 0.000 0.305 125 G C -3.329 171.570 174.900 -0.001 0.000 1.260 125 G CA -0.244 44.859 45.100 0.005 0.000 0.853 125 G HN -0.104 8.188 8.290 0.003 0.000 0.480 126 P HA 0.262 4.679 4.420 -0.005 0.000 0.280 126 P C -1.181 176.113 177.300 -0.009 0.000 1.244 126 P CA -0.282 62.815 63.100 -0.006 0.000 0.784 126 P CB 0.970 32.666 31.700 -0.005 0.000 0.913 127 S N 0.540 116.234 115.700 -0.011 0.000 5.037 127 S HA 0.072 4.532 4.470 -0.017 0.000 0.158 127 S C -0.517 174.074 174.600 -0.015 0.000 1.095 127 S CA 0.367 58.557 58.200 -0.015 0.000 1.338 127 S CB 1.127 64.317 63.200 -0.017 0.000 1.762 127 S HN 0.324 8.628 8.310 -0.010 0.000 0.498 128 S N 2.730 118.422 115.700 -0.013 0.000 2.550 128 S HA -0.067 4.394 4.470 -0.015 0.000 0.285 128 S C 1.280 175.873 174.600 -0.012 0.000 1.326 128 S CA 0.743 58.935 58.200 -0.013 0.000 1.037 128 S CB 0.501 63.694 63.200 -0.011 0.000 0.838 128 S HN -0.052 8.251 8.310 -0.012 0.000 0.519 129 G N 0.000 108.793 108.800 -0.012 0.000 5.446 129 G HA2 0.000 nan 3.960 nan 0.000 0.244 129 G HA3 0.000 3.954 3.960 -0.009 0.000 0.244 129 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 129 G HN 0.000 8.283 8.290 -0.012 0.000 0.925