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 1gjh_1_A DATA FIRST_RESID 3 DATA SEQUENCE HAGRTGYDNR EIVMKYIHYK LSQRGYEWDA GDDVEENRTE APEGTESEXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXV VHLTLRQAGD DATA SEQUENCE DFSRRYRRDF AEMSSQLHLT PFTARGRFAT VVEELFRDGV NWGRIVAFFE DATA SEQUENCE FGGVMCVESV NREMSPLVDN IALWMTEYLN RHLHTWIQDN GGWDAFVELY DATA SEQUENCE GPSMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 4.573 4.556 0.028 0.000 0.296 3 H C 0.000 175.353 175.328 0.042 0.000 0.993 3 H CA 0.000 56.066 56.048 0.030 0.000 1.023 3 H CB 0.000 29.778 29.762 0.027 0.000 1.292 4 A N 0.492 123.378 122.820 0.109 0.000 2.642 4 A HA 0.228 4.609 4.320 0.102 0.000 0.261 4 A C -0.799 176.793 177.584 0.013 0.000 1.335 4 A CA 0.305 52.387 52.037 0.075 0.000 1.073 4 A CB 0.797 19.854 19.000 0.096 0.000 1.369 4 A HN 0.098 8.237 8.150 -0.018 0.000 0.706 5 G N 0.974 109.778 108.800 0.007 0.000 2.649 5 G HA2 -0.356 3.600 3.960 -0.006 0.000 0.281 5 G HA3 -0.356 3.617 3.960 0.023 0.000 0.281 5 G C -0.772 174.060 174.900 -0.114 0.000 1.325 5 G CA 0.452 45.539 45.100 -0.022 0.000 0.916 5 G HN 0.088 8.402 8.290 0.040 0.000 0.562 6 R N 1.238 121.663 120.500 -0.125 0.000 2.599 6 R HA 0.314 4.568 4.340 -0.144 0.000 0.451 6 R C -0.683 175.516 176.300 -0.168 0.000 0.988 6 R CA -0.372 55.645 56.100 -0.139 0.000 1.085 6 R CB 0.810 31.044 30.300 -0.111 0.000 1.452 6 R HN 0.480 8.685 8.270 -0.109 0.000 0.596 7 T N -2.260 112.119 114.554 -0.293 0.000 3.044 7 T HA 0.101 4.304 4.350 -0.245 0.000 0.237 7 T C 1.000 175.488 174.700 -0.354 0.000 1.001 7 T CA -0.077 61.778 62.100 -0.408 0.000 1.160 7 T CB 1.376 69.730 68.868 -0.857 0.000 0.889 7 T HN -0.365 7.679 8.240 -0.327 0.000 0.442 8 G N 1.863 110.433 108.800 -0.384 0.000 2.173 8 G HA2 -0.226 3.689 3.960 -0.075 0.000 0.174 8 G HA3 -0.226 3.672 3.960 -0.103 0.000 0.174 8 G C 0.318 175.181 174.900 -0.062 0.000 1.025 8 G CA -0.513 44.495 45.100 -0.153 0.000 0.706 8 G HN 0.112 8.105 8.290 -0.495 0.000 0.499 9 Y N 0.148 120.510 120.300 0.103 0.000 2.903 9 Y HA -0.313 4.214 4.550 -0.039 0.000 0.338 9 Y C -0.298 175.695 175.900 0.156 0.000 1.265 9 Y CA 0.360 58.510 58.100 0.083 0.000 1.532 9 Y CB 0.278 38.879 38.460 0.236 0.000 1.293 9 Y HN -0.577 7.380 8.280 -0.539 0.000 0.609 10 D N 2.087 122.649 120.400 0.271 0.000 2.613 10 D HA 0.236 5.075 4.640 0.330 0.000 0.230 10 D C -0.270 176.185 176.300 0.257 0.000 1.365 10 D CA -0.646 53.513 54.000 0.264 0.000 0.976 10 D CB 1.712 42.620 40.800 0.178 0.000 1.415 10 D HN 0.086 8.555 8.370 0.165 0.000 0.589 11 N N 5.993 124.920 118.700 0.378 0.000 2.184 11 N HA -0.495 4.532 4.740 0.477 0.000 0.190 11 N C 1.518 177.218 175.510 0.316 0.000 1.011 11 N CA 3.245 56.544 53.050 0.416 0.000 0.867 11 N CB -0.133 38.621 38.487 0.444 0.000 0.993 11 N HN 0.534 9.178 8.380 0.440 0.000 0.433 12 R N -0.649 119.998 120.500 0.245 0.000 2.075 12 R HA -0.289 4.183 4.340 0.219 0.000 0.232 12 R C 2.532 178.947 176.300 0.192 0.000 1.126 12 R CA 3.567 59.789 56.100 0.203 0.000 0.963 12 R CB -0.339 30.051 30.300 0.151 0.000 0.858 12 R HN 0.336 8.715 8.270 0.235 0.032 0.435 13 E N 0.108 120.409 120.200 0.168 0.000 2.072 13 E HA -0.223 4.195 4.350 0.114 0.000 0.190 13 E C 2.326 179.050 176.600 0.206 0.000 0.982 13 E CA 2.851 59.341 56.400 0.150 0.000 0.803 13 E CB -0.243 29.536 29.700 0.132 0.000 0.755 13 E HN -0.491 7.881 8.360 0.167 0.088 0.453 14 I N -0.223 120.464 120.570 0.194 0.000 2.127 14 I HA -0.555 3.782 4.170 0.279 0.000 0.241 14 I C 1.510 177.797 176.117 0.283 0.000 1.075 14 I CA 4.544 65.942 61.300 0.163 0.000 1.334 14 I CB 0.139 38.071 38.000 -0.113 0.000 1.040 14 I HN 0.335 8.639 8.210 0.156 0.000 0.405 15 V N -0.880 119.274 119.914 0.399 0.000 2.427 15 V HA -0.465 4.042 4.120 0.646 0.000 0.248 15 V C 2.018 178.362 176.094 0.417 0.000 1.051 15 V CA 3.831 66.430 62.300 0.498 0.000 1.048 15 V CB -0.820 31.269 31.823 0.443 0.000 0.666 15 V HN -0.461 7.956 8.190 0.377 0.000 0.456 16 M N 0.050 119.863 119.600 0.354 0.000 2.065 16 M HA -0.559 4.298 4.480 0.629 0.000 0.259 16 M C 2.364 178.889 176.300 0.375 0.000 1.069 16 M CA 4.207 59.738 55.300 0.385 0.000 1.110 16 M CB -0.941 31.756 32.600 0.162 0.000 1.328 16 M HN -0.322 8.076 8.290 0.301 0.073 0.405 17 K N -0.992 119.558 120.400 0.250 0.000 2.026 17 K HA -0.300 4.151 4.320 0.219 0.000 0.208 17 K C 2.365 179.163 176.600 0.329 0.000 1.048 17 K CA 3.427 59.840 56.287 0.209 0.000 0.929 17 K CB 0.041 32.522 32.500 -0.031 0.000 0.713 17 K HN -0.046 8.334 8.250 0.216 0.000 0.439 18 Y N 0.430 120.857 120.300 0.212 0.000 2.049 18 Y HA -0.408 4.319 4.550 0.295 0.000 0.277 18 Y C 1.854 177.896 175.900 0.236 0.000 1.143 18 Y CA 3.358 61.597 58.100 0.233 0.000 1.115 18 Y CB -0.125 38.395 38.460 0.100 0.000 0.975 18 Y HN -0.461 8.068 8.280 0.414 0.000 0.487 19 I N -1.993 118.611 120.570 0.057 0.000 2.151 19 I HA -0.733 3.154 4.170 -0.472 0.000 0.243 19 I C 1.700 177.782 176.117 -0.058 0.000 1.080 19 I CA 4.580 65.772 61.300 -0.179 0.000 1.339 19 I CB -0.388 37.517 38.000 -0.158 0.000 1.039 19 I HN 0.149 8.456 8.210 0.335 0.104 0.409 20 H N 1.143 120.341 119.070 0.213 0.000 2.261 20 H HA -0.611 4.280 4.556 0.558 0.000 0.290 20 H C 1.980 177.358 175.328 0.084 0.000 1.081 20 H CA 3.530 59.763 56.048 0.309 0.000 1.196 20 H CB 0.439 30.363 29.762 0.270 0.000 1.350 20 H HN -0.120 8.480 8.280 0.539 0.003 0.498 21 Y N -0.317 119.901 120.300 -0.136 0.000 2.181 21 Y HA -0.492 3.846 4.550 -0.353 0.000 0.284 21 Y C 1.608 177.395 175.900 -0.189 0.000 1.179 21 Y CA 3.033 60.992 58.100 -0.235 0.000 1.179 21 Y CB -0.701 37.668 38.460 -0.152 0.000 0.973 21 Y HN -0.329 8.092 8.280 0.236 0.000 0.519 22 K N -1.892 117.835 120.400 -1.122 0.000 2.211 22 K HA -0.326 3.143 4.320 -1.419 0.000 0.204 22 K C 1.273 177.590 176.600 -0.471 0.000 1.047 22 K CA 2.450 58.107 56.287 -1.050 0.000 0.935 22 K CB -0.749 31.222 32.500 -0.881 0.000 0.728 22 K HN -0.600 7.041 8.250 -0.845 0.102 0.452 23 L N -3.144 117.926 121.223 -0.254 0.000 2.145 23 L HA 0.030 4.342 4.340 -0.046 0.000 0.201 23 L C 2.371 179.233 176.870 -0.014 0.000 1.075 23 L CA 1.698 56.522 54.840 -0.027 0.000 0.773 23 L CB -0.606 41.579 42.059 0.210 0.000 0.936 23 L HN 0.010 7.930 8.230 -0.235 0.168 0.451 24 S N -0.728 114.921 115.700 -0.085 0.000 2.420 24 S HA -0.388 4.055 4.470 -0.045 0.000 0.237 24 S C 2.392 176.962 174.600 -0.051 0.000 1.023 24 S CA 3.088 61.231 58.200 -0.094 0.000 0.991 24 S CB -0.381 62.681 63.200 -0.231 0.000 0.792 24 S HN 0.352 8.470 8.310 -0.138 0.109 0.488 25 Q N 0.265 120.023 119.800 -0.070 0.000 2.112 25 Q HA -0.259 4.085 4.340 0.008 0.000 0.206 25 Q C 1.881 177.870 176.000 -0.019 0.000 0.987 25 Q CA 2.530 58.313 55.803 -0.034 0.000 0.858 25 Q CB -0.010 28.681 28.738 -0.078 0.000 0.905 25 Q HN -0.411 7.733 8.270 -0.140 0.042 0.420 26 R N -3.796 116.692 120.500 -0.020 0.000 2.075 26 R HA -0.025 4.314 4.340 -0.002 0.000 0.220 26 R C 1.231 177.547 176.300 0.027 0.000 1.118 26 R CA 0.495 56.597 56.100 0.004 0.000 0.986 26 R CB 0.993 31.297 30.300 0.005 0.000 0.884 26 R HN -0.118 8.028 8.270 -0.034 0.104 0.439 27 G N -3.579 105.249 108.800 0.047 0.000 2.273 27 G HA2 -0.256 3.716 3.960 0.021 0.000 0.162 27 G HA3 -0.256 3.728 3.960 0.040 0.000 0.162 27 G C -1.213 173.736 174.900 0.082 0.000 1.006 27 G CA -0.549 44.579 45.100 0.046 0.000 0.704 27 G HN -0.247 8.074 8.290 0.053 0.000 0.487 28 Y N 3.073 123.378 120.300 0.009 0.000 2.697 28 Y HA -0.222 4.345 4.550 0.028 0.000 0.349 28 Y C -0.855 175.099 175.900 0.091 0.000 1.120 28 Y CA -0.989 57.130 58.100 0.032 0.000 1.468 28 Y CB -0.161 38.303 38.460 0.007 0.000 1.182 28 Y HN -0.627 7.788 8.280 0.225 0.000 0.525 29 E N 9.274 129.257 120.200 -0.361 0.000 1.800 29 E HA -0.244 3.987 4.350 -0.197 0.000 0.262 29 E C -1.034 175.183 176.600 -0.639 0.000 1.219 29 E CA -0.414 55.776 56.400 -0.351 0.000 1.051 29 E CB -1.110 28.493 29.700 -0.163 0.000 1.074 29 E HN 0.282 8.555 8.360 -0.145 0.000 0.433 30 W N 6.057 126.783 121.300 -0.956 0.000 2.417 30 W HA -0.148 3.870 4.660 -1.070 0.000 0.332 30 W C -0.219 176.111 176.519 -0.314 0.000 1.413 30 W CA -0.488 56.426 57.345 -0.718 0.000 1.299 30 W CB 0.211 29.543 29.460 -0.214 0.000 1.304 30 W HN -0.207 7.733 8.180 -0.368 0.019 0.565 31 D N 8.565 128.904 120.400 -0.102 0.000 2.994 31 D HA 0.048 4.493 4.640 -0.325 0.000 0.240 31 D C -0.874 175.106 176.300 -0.533 0.000 1.195 31 D CA -0.328 53.510 54.000 -0.269 0.000 0.957 31 D CB -1.885 38.878 40.800 -0.061 0.000 1.105 31 D HN 0.235 8.768 8.370 0.273 0.000 0.477 32 A N -0.734 121.310 122.820 -1.292 0.000 1.855 32 A HA -0.051 3.710 4.320 -0.932 0.000 0.215 32 A C 0.978 178.191 177.584 -0.620 0.000 1.191 32 A CA 1.998 53.227 52.037 -1.347 0.000 0.613 32 A CB 0.353 17.914 19.000 -2.398 0.000 0.829 32 A HN -0.545 6.649 8.150 -1.467 0.075 0.442 33 G N -2.879 105.591 108.800 -0.550 0.000 3.343 33 G HA2 -0.054 3.743 3.960 -0.272 0.000 0.264 33 G HA3 -0.054 3.720 3.960 -0.311 0.000 0.264 33 G C -1.122 173.641 174.900 -0.228 0.000 0.884 33 G CA -0.751 44.153 45.100 -0.326 0.000 1.916 33 G HN 0.037 7.927 8.290 -0.666 0.000 0.618 34 D N 1.171 121.460 120.400 -0.184 0.000 2.203 34 D HA -0.258 4.309 4.640 -0.122 0.000 0.199 34 D C 0.648 176.891 176.300 -0.095 0.000 0.997 34 D CA 2.548 56.476 54.000 -0.119 0.000 0.863 34 D CB 0.533 41.287 40.800 -0.076 0.000 0.928 34 D HN -0.530 7.672 8.370 -0.192 0.053 0.458 35 D N -1.566 118.777 120.400 -0.094 0.000 2.600 35 D HA -0.035 4.569 4.640 -0.059 0.000 0.226 35 D C 0.181 176.433 176.300 -0.080 0.000 1.119 35 D CA 0.353 54.309 54.000 -0.073 0.000 1.051 35 D CB -0.619 40.144 40.800 -0.062 0.000 1.106 35 D HN 0.052 8.331 8.370 -0.107 0.027 0.491 36 V N 5.086 124.953 119.914 -0.078 0.000 2.346 36 V HA 0.113 4.180 4.120 -0.088 0.000 0.320 36 V C -0.843 175.217 176.094 -0.057 0.000 1.663 36 V CA -0.532 61.722 62.300 -0.077 0.000 1.667 36 V CB -0.776 31.000 31.823 -0.079 0.000 1.465 36 V HN -0.154 7.951 8.190 -0.073 0.041 0.524 37 E N 3.571 123.741 120.200 -0.051 0.000 2.651 37 E HA 0.113 4.441 4.350 -0.036 0.000 0.213 37 E C -1.409 175.169 176.600 -0.037 0.000 1.028 37 E CA -0.619 55.757 56.400 -0.039 0.000 1.183 37 E CB 0.060 29.740 29.700 -0.033 0.000 1.188 37 E HN -0.486 7.759 8.360 -0.056 0.082 0.444 38 E N -2.035 118.140 120.200 -0.043 0.000 2.755 38 E HA -0.357 3.966 4.350 -0.044 0.000 0.164 38 E C -1.415 175.164 176.600 -0.035 0.000 1.934 38 E CA 0.233 56.609 56.400 -0.039 0.000 0.658 38 E CB -1.981 27.700 29.700 -0.032 0.000 1.053 38 E HN -0.068 8.183 8.360 -0.049 0.080 0.334 39 N N 3.530 122.206 118.700 -0.040 0.000 2.678 39 N HA 0.020 4.742 4.740 -0.029 0.000 0.231 39 N C -0.330 175.161 175.510 -0.031 0.000 1.038 39 N CA -0.249 52.780 53.050 -0.034 0.000 0.932 39 N CB 0.266 38.730 38.487 -0.038 0.000 1.176 39 N HN 0.223 8.575 8.380 -0.048 0.000 0.511 40 R N 6.917 127.402 120.500 -0.025 0.000 3.760 40 R HA 0.397 4.722 4.340 -0.024 0.000 0.310 40 R C 0.926 177.215 176.300 -0.018 0.000 1.414 40 R CA -1.300 54.786 56.100 -0.022 0.000 1.410 40 R CB -1.129 29.159 30.300 -0.021 0.000 1.459 40 R HN 0.074 8.330 8.270 -0.024 0.000 0.663 41 T N 0.380 114.923 114.554 -0.017 0.000 2.486 41 T HA -0.304 4.038 4.350 -0.013 0.000 0.257 41 T C 0.199 174.892 174.700 -0.013 0.000 1.175 41 T CA 2.454 64.546 62.100 -0.014 0.000 1.207 41 T CB -0.178 68.682 68.868 -0.013 0.000 0.864 41 T HN -0.017 8.150 8.240 -0.020 0.061 0.405 42 E N 1.138 121.330 120.200 -0.013 0.000 2.609 42 E HA 0.080 4.423 4.350 -0.012 0.000 0.208 42 E C -1.697 174.895 176.600 -0.013 0.000 1.013 42 E CA -0.766 55.626 56.400 -0.013 0.000 1.093 42 E CB -0.733 28.959 29.700 -0.014 0.000 1.129 42 E HN 0.119 8.470 8.360 -0.014 0.000 0.450 43 A N 1.210 124.021 122.820 -0.014 0.000 2.443 43 A HA -0.136 4.174 4.320 -0.016 0.000 0.686 43 A C -1.095 176.480 177.584 -0.014 0.000 0.144 43 A CA -0.002 52.026 52.037 -0.014 0.000 0.033 43 A CB -0.676 18.317 19.000 -0.012 0.000 3.972 43 A HN -0.594 7.359 8.150 -0.015 0.187 0.548 44 P HA -0.119 4.291 4.420 -0.018 0.000 0.222 44 P C -0.455 176.840 177.300 -0.008 0.000 1.153 44 P CA 0.198 63.288 63.100 -0.016 0.000 0.798 44 P CB 0.499 32.186 31.700 -0.021 0.000 0.796 45 E N -0.232 119.964 120.200 -0.006 0.000 2.729 45 E HA -0.160 4.191 4.350 0.001 0.000 0.246 45 E C 0.376 176.978 176.600 0.004 0.000 0.984 45 E CA 0.862 57.262 56.400 -0.001 0.000 0.951 45 E CB -0.162 29.537 29.700 -0.002 0.000 0.914 45 E HN -0.236 8.090 8.360 -0.009 0.029 0.509 46 G N 4.988 113.798 108.800 0.016 0.000 4.831 46 G HA2 0.187 4.153 3.960 0.010 0.000 0.231 46 G HA3 0.187 4.168 3.960 0.035 0.000 0.231 46 G C 0.225 175.153 174.900 0.046 0.000 1.006 46 G CA -0.274 44.841 45.100 0.026 0.000 0.792 46 G HN 0.130 8.431 8.290 0.018 0.000 0.546 47 T N 0.168 114.743 114.554 0.034 0.000 2.760 47 T HA -0.603 3.776 4.350 0.048 0.000 0.269 47 T C 1.427 176.161 174.700 0.056 0.000 1.047 47 T CA 3.388 65.513 62.100 0.042 0.000 1.139 47 T CB -0.035 68.850 68.868 0.027 0.000 0.855 47 T HN 0.137 8.390 8.240 0.022 0.000 0.471 48 E N 1.622 121.850 120.200 0.047 0.000 2.007 48 E HA -0.385 4.003 4.350 0.063 0.000 0.203 48 E C 2.238 178.912 176.600 0.124 0.000 1.020 48 E CA 3.284 59.720 56.400 0.060 0.000 0.845 48 E CB -0.097 29.605 29.700 0.004 0.000 0.779 48 E HN 0.147 8.494 8.360 0.029 0.030 0.466 49 S N -5.535 110.248 115.700 0.138 0.000 2.660 49 S HA -0.123 4.569 4.470 0.371 0.000 0.223 49 S C 0.184 174.874 174.600 0.150 0.000 0.963 49 S CA 0.322 58.658 58.200 0.226 0.000 0.932 49 S CB -0.507 62.830 63.200 0.228 0.000 0.775 49 S HN -0.118 8.234 8.310 0.071 0.000 0.531 93 V N 1.831 121.753 119.914 0.012 0.000 2.407 93 V HA -0.297 3.835 4.120 0.020 0.000 0.245 93 V C 0.816 176.860 176.094 -0.083 0.000 1.041 93 V CA 2.351 64.624 62.300 -0.045 0.000 1.040 93 V CB 0.094 31.823 31.823 -0.156 0.000 0.671 93 V HN 0.011 8.195 8.190 0.029 0.024 0.455 94 H N 0.651 119.693 119.070 -0.046 0.000 2.251 94 H HA -0.313 4.162 4.556 -0.135 0.000 0.294 94 H C 2.848 178.146 175.328 -0.051 0.000 1.078 94 H CA 4.173 60.177 56.048 -0.073 0.000 1.246 94 H CB -0.244 29.493 29.762 -0.041 0.000 1.358 94 H HN -0.809 7.342 8.280 -0.080 0.080 0.488 95 L N -3.999 117.290 121.223 0.111 0.000 2.137 95 L HA -0.348 3.998 4.340 0.010 0.000 0.213 95 L C 2.485 179.372 176.870 0.029 0.000 1.085 95 L CA 3.355 58.218 54.840 0.038 0.000 0.760 95 L CB -1.037 41.037 42.059 0.025 0.000 0.893 95 L HN -0.246 8.069 8.230 0.142 0.000 0.434 96 T N 0.876 115.461 114.554 0.053 0.000 2.698 96 T HA -0.315 4.075 4.350 0.067 0.000 0.260 96 T C 2.011 176.794 174.700 0.139 0.000 1.044 96 T CA 4.014 66.176 62.100 0.102 0.000 1.149 96 T CB 0.142 69.084 68.868 0.123 0.000 0.864 96 T HN -1.015 7.123 8.240 0.052 0.133 0.419 97 L N 1.740 122.994 121.223 0.051 0.000 1.955 97 L HA -0.426 3.735 4.340 -0.298 0.000 0.213 97 L C 1.431 178.186 176.870 -0.193 0.000 1.072 97 L CA 3.932 58.640 54.840 -0.220 0.000 0.755 97 L CB -0.076 41.714 42.059 -0.448 0.000 0.888 97 L HN 0.310 8.568 8.230 0.047 0.000 0.432 98 R N -2.271 118.182 120.500 -0.078 0.000 2.097 98 R HA -0.538 3.990 4.340 0.314 0.000 0.236 98 R C 1.816 178.138 176.300 0.036 0.000 1.135 98 R CA 3.702 59.853 56.100 0.085 0.000 0.934 98 R CB -0.757 29.565 30.300 0.036 0.000 0.846 98 R HN 0.065 8.303 8.270 -0.053 0.000 0.431 99 Q N -0.380 119.406 119.800 -0.024 0.000 1.975 99 Q HA -0.330 3.978 4.340 -0.054 0.000 0.205 99 Q C 2.201 178.241 176.000 0.067 0.000 0.990 99 Q CA 2.889 58.687 55.803 -0.008 0.000 0.845 99 Q CB -0.117 28.617 28.738 -0.006 0.000 0.913 99 Q HN -0.668 7.586 8.270 -0.027 0.000 0.420 100 A N -1.367 121.506 122.820 0.089 0.000 1.859 100 A HA -0.403 4.019 4.320 0.170 0.000 0.218 100 A C 2.022 179.690 177.584 0.140 0.000 1.209 100 A CA 3.065 55.189 52.037 0.145 0.000 0.639 100 A CB -1.079 18.044 19.000 0.206 0.000 0.835 100 A HN 0.495 8.586 8.150 0.080 0.107 0.450 101 G N -1.971 106.854 108.800 0.042 0.000 2.574 101 G HA2 -0.507 3.453 3.960 -0.001 0.000 0.220 101 G HA3 -0.507 3.393 3.960 -0.101 0.000 0.220 101 G C 0.860 175.877 174.900 0.194 0.000 1.173 101 G CA 2.216 47.335 45.100 0.031 0.000 0.772 101 G HN 0.363 8.525 8.290 -0.038 0.105 0.585 102 D N 0.832 121.383 120.400 0.252 0.000 2.218 102 D HA -0.106 4.961 4.640 0.290 -0.253 0.204 102 D C 1.978 178.402 176.300 0.207 0.000 0.976 102 D CA 2.451 56.612 54.000 0.267 0.000 0.853 102 D CB 0.255 41.228 40.800 0.288 0.000 0.939 102 D HN -0.401 8.113 8.370 0.240 0.000 0.481 103 D N -0.538 119.977 120.400 0.191 0.000 2.117 103 D HA -0.258 4.460 4.640 0.129 0.000 0.198 103 D C 1.820 178.247 176.300 0.210 0.000 0.982 103 D CA 2.900 57.002 54.000 0.169 0.000 0.828 103 D CB 0.176 41.071 40.800 0.158 0.000 0.967 103 D HN -0.339 7.988 8.370 0.182 0.152 0.464 104 F N 0.384 120.407 119.950 0.122 0.000 2.031 104 F HA -0.379 4.278 4.527 0.216 0.000 0.295 104 F C 1.930 177.850 175.800 0.201 0.000 1.133 104 F CA 3.203 61.303 58.000 0.167 0.000 1.188 104 F CB 0.274 39.335 39.000 0.102 0.000 0.974 104 F HN -0.164 8.364 8.300 0.380 0.000 0.473 105 S N -0.133 115.852 115.700 0.475 0.000 2.392 105 S HA -0.435 4.221 4.470 0.310 0.000 0.232 105 S C 2.350 177.059 174.600 0.181 0.000 1.041 105 S CA 3.580 61.950 58.200 0.283 0.000 1.026 105 S CB -0.134 63.169 63.200 0.172 0.000 0.845 105 S HN -0.276 8.324 8.310 0.484 0.000 0.465 106 R N 1.315 121.899 120.500 0.140 0.000 2.127 106 R HA -0.238 4.149 4.340 0.079 0.000 0.238 106 R C 1.686 177.993 176.300 0.012 0.000 1.134 106 R CA 2.555 58.701 56.100 0.077 0.000 0.975 106 R CB -0.100 30.242 30.300 0.072 0.000 0.865 106 R HN -0.486 7.873 8.270 0.171 0.013 0.447 107 R N -2.681 117.792 120.500 -0.045 0.000 2.236 107 R HA -0.145 4.086 4.340 -0.181 0.000 0.208 107 R C -0.204 175.861 176.300 -0.392 0.000 1.036 107 R CA 1.373 57.333 56.100 -0.234 0.000 1.001 107 R CB 0.752 30.840 30.300 -0.353 0.000 0.896 107 R HN -0.228 7.900 8.270 0.001 0.143 0.464 108 Y N -0.981 119.224 120.300 -0.157 0.000 2.587 108 Y HA 0.125 4.631 4.550 -0.074 0.000 0.328 108 Y C -0.649 175.260 175.900 0.015 0.000 0.980 108 Y CA -0.388 57.667 58.100 -0.075 0.000 1.272 108 Y CB -0.364 38.062 38.460 -0.057 0.000 1.094 108 Y HN -0.402 7.757 8.280 0.116 0.191 0.503 109 R N 3.433 123.990 120.500 0.094 0.000 2.073 109 R HA -0.123 4.272 4.340 0.093 0.000 0.229 109 R C 0.115 176.489 176.300 0.124 0.000 1.120 109 R CA 1.536 57.689 56.100 0.089 0.000 0.967 109 R CB 0.761 31.083 30.300 0.037 0.000 0.862 109 R HN 0.252 8.530 8.270 0.015 0.000 0.436 110 R N -1.904 118.676 120.500 0.134 0.000 2.352 110 R HA 0.151 4.568 4.340 0.128 0.000 0.304 110 R C -1.057 175.356 176.300 0.188 0.000 1.104 110 R CA -0.510 55.670 56.100 0.133 0.000 0.991 110 R CB 0.059 30.408 30.300 0.082 0.000 1.140 110 R HN -0.198 8.144 8.270 0.121 0.000 0.540 111 D N 1.134 121.670 120.400 0.228 0.000 1.671 111 D HA 0.023 4.750 4.640 0.146 0.000 0.578 111 D C -0.671 175.755 176.300 0.210 0.000 1.050 111 D CA 1.364 55.512 54.000 0.246 0.000 1.185 111 D CB 0.853 41.893 40.800 0.400 0.000 2.086 111 D HN 0.218 8.722 8.370 0.224 0.000 0.429 112 F N -0.319 119.687 119.950 0.094 0.000 2.559 112 F HA 0.033 4.601 4.527 0.069 0.000 0.286 112 F C 1.365 177.228 175.800 0.105 0.000 1.108 112 F CA 1.764 59.824 58.000 0.100 0.000 1.436 112 F CB 0.971 40.056 39.000 0.142 0.000 1.130 112 F HN 0.217 8.833 8.300 0.526 0.000 0.584 113 A N -0.396 122.584 122.820 0.266 0.000 1.861 113 A HA -0.206 4.212 4.320 0.164 0.000 0.212 113 A C 1.272 178.916 177.584 0.100 0.000 1.199 113 A CA 2.470 54.605 52.037 0.163 0.000 0.613 113 A CB -0.563 18.518 19.000 0.136 0.000 0.846 113 A HN -0.089 8.237 8.150 0.293 0.000 0.446 114 E N -1.574 118.680 120.200 0.090 0.000 2.171 114 E HA -0.319 4.056 4.350 0.042 0.000 0.197 114 E C 2.068 178.684 176.600 0.027 0.000 0.997 114 E CA 2.714 59.145 56.400 0.051 0.000 0.810 114 E CB -0.081 29.649 29.700 0.051 0.000 0.738 114 E HN 0.284 8.714 8.360 0.116 0.000 0.467 115 M N -1.651 117.961 119.600 0.019 0.000 2.288 115 M HA -0.105 4.358 4.480 -0.027 0.000 0.266 115 M C 1.378 177.679 176.300 0.002 0.000 1.072 115 M CA 2.072 57.359 55.300 -0.021 0.000 1.132 115 M CB -0.015 32.529 32.600 -0.092 0.000 1.386 115 M HN -0.378 7.909 8.290 0.041 0.028 0.432 116 S N 0.224 115.950 115.700 0.044 0.000 2.407 116 S HA -0.402 4.123 4.470 0.091 0.000 0.235 116 S C 1.635 176.250 174.600 0.025 0.000 1.036 116 S CA 2.741 60.979 58.200 0.064 0.000 1.013 116 S CB -0.573 62.677 63.200 0.084 0.000 0.820 116 S HN -0.171 8.062 8.310 0.064 0.115 0.476 117 S N 0.078 115.781 115.700 0.006 0.000 2.407 117 S HA -0.313 4.142 4.470 -0.026 0.000 0.235 117 S C 1.682 176.254 174.600 -0.047 0.000 1.036 117 S CA 2.696 60.883 58.200 -0.022 0.000 1.013 117 S CB -0.108 63.081 63.200 -0.019 0.000 0.820 117 S HN -0.700 7.590 8.310 0.015 0.028 0.476 118 Q N 0.517 120.299 119.800 -0.030 0.000 3.122 118 Q HA -0.004 4.299 4.340 -0.063 0.000 0.360 118 Q C -1.495 174.501 176.000 -0.006 0.000 1.300 118 Q CA -0.595 55.188 55.803 -0.034 0.000 0.982 118 Q CB -0.660 28.063 28.738 -0.024 0.000 1.534 118 Q HN -0.214 7.900 8.270 -0.016 0.147 0.474 119 L N -0.852 120.360 121.223 -0.018 0.000 2.534 119 L HA 0.225 4.612 4.340 0.077 0.000 0.259 119 L C -1.304 175.587 176.870 0.035 0.000 1.108 119 L CA -0.275 54.591 54.840 0.043 0.000 0.905 119 L CB 1.017 43.123 42.059 0.078 0.000 1.138 119 L HN -0.787 7.328 8.230 -0.067 0.076 0.475 120 H N 1.909 121.004 119.070 0.042 0.000 3.064 120 H HA -0.140 4.437 4.556 0.035 0.000 0.329 120 H C 0.099 175.457 175.328 0.050 0.000 1.020 120 H CA 0.644 56.718 56.048 0.042 0.000 1.402 120 H CB 0.650 30.439 29.762 0.044 0.000 1.379 120 H HN -0.060 8.322 8.280 0.171 0.000 0.594 121 L N 5.693 127.016 121.223 0.168 0.000 2.272 121 L HA 0.199 4.603 4.340 0.106 0.000 0.284 121 L C -0.884 176.059 176.870 0.123 0.000 1.045 121 L CA -0.132 54.776 54.840 0.113 0.000 0.842 121 L CB -0.926 41.168 42.059 0.058 0.000 1.224 121 L HN 0.230 8.555 8.230 0.159 0.000 0.430 122 T N 4.990 119.620 114.554 0.127 0.000 2.886 122 T HA 0.394 4.800 4.350 0.094 0.000 0.330 122 T C -2.016 172.772 174.700 0.146 0.000 1.488 122 T CA -1.969 60.203 62.100 0.121 0.000 1.054 122 T CB 1.269 70.210 68.868 0.122 0.000 1.348 122 T HN -0.034 8.286 8.240 0.134 0.000 0.489 123 P HA 0.320 4.838 4.420 0.163 0.000 0.231 123 P C -1.752 175.727 177.300 0.299 0.000 1.756 123 P CA 0.156 63.357 63.100 0.168 0.000 0.990 123 P CB -1.343 30.420 31.700 0.106 0.000 1.973 124 F N 2.109 122.092 119.950 0.054 0.000 2.740 124 F HA -0.003 4.547 4.527 0.039 0.000 0.312 124 F C -1.593 174.228 175.800 0.036 0.000 1.121 124 F CA 0.079 58.101 58.000 0.037 0.000 0.977 124 F CB 1.737 40.747 39.000 0.016 0.000 1.265 124 F HN -0.102 8.280 8.300 0.251 0.068 0.443 125 T N -2.531 111.703 114.554 -0.533 0.000 3.935 125 T HA -0.293 3.780 4.350 -0.462 0.000 0.346 125 T C -0.648 173.978 174.700 -0.124 0.000 0.758 125 T CA 0.913 62.783 62.100 -0.383 0.000 1.874 125 T CB -0.949 67.728 68.868 -0.318 0.000 1.875 125 T HN -0.092 7.527 8.240 -1.035 0.000 0.802 126 A N -0.179 122.613 122.820 -0.047 0.000 1.872 126 A HA -0.233 4.161 4.320 0.123 0.000 0.214 126 A C 1.977 179.555 177.584 -0.011 0.000 1.187 126 A CA 2.118 54.206 52.037 0.085 0.000 0.614 126 A CB -0.085 19.068 19.000 0.256 0.000 0.826 126 A HN 0.104 8.190 8.150 -0.056 0.030 0.442 127 R N -2.072 118.186 120.500 -0.404 0.000 2.119 127 R HA -0.239 3.616 4.340 -0.810 0.000 0.222 127 R C 2.102 178.301 176.300 -0.167 0.000 1.088 127 R CA 2.875 58.527 56.100 -0.747 0.000 0.984 127 R CB -0.373 29.069 30.300 -1.430 0.000 0.884 127 R HN 0.353 8.397 8.270 -0.376 0.000 0.447 128 G N -2.339 106.355 108.800 -0.177 0.000 2.432 128 G HA2 -0.214 3.681 3.960 -0.108 0.000 0.219 128 G HA3 -0.214 3.656 3.960 -0.149 0.000 0.219 128 G C 1.694 176.567 174.900 -0.045 0.000 1.135 128 G CA 1.569 46.601 45.100 -0.114 0.000 0.767 128 G HN 0.426 8.574 8.290 -0.237 0.000 0.550 129 R N 0.639 121.147 120.500 0.014 0.000 2.127 129 R HA -0.052 4.287 4.340 -0.001 0.000 0.217 129 R C 1.920 178.294 176.300 0.124 0.000 1.074 129 R CA 1.255 57.387 56.100 0.054 0.000 0.991 129 R CB -0.220 30.134 30.300 0.090 0.000 0.895 129 R HN -0.688 7.565 8.270 0.009 0.022 0.450 130 F N 1.804 121.812 119.950 0.097 0.000 2.113 130 F HA -0.191 4.640 4.527 0.506 0.000 0.297 130 F C 0.921 176.806 175.800 0.142 0.000 1.103 130 F CA 2.931 61.103 58.000 0.288 0.000 1.248 130 F CB -0.393 38.825 39.000 0.363 0.000 0.999 130 F HN -0.822 7.591 8.300 0.341 0.091 0.475 131 A N -1.315 121.179 122.820 -0.544 0.000 1.908 131 A HA -0.394 3.181 4.320 -1.243 0.000 0.218 131 A C 1.870 179.176 177.584 -0.463 0.000 1.181 131 A CA 3.365 54.994 52.037 -0.679 0.000 0.627 131 A CB -1.191 17.689 19.000 -0.201 0.000 0.818 131 A HN 0.141 8.320 8.150 0.048 0.000 0.445 132 T N -1.061 113.321 114.554 -0.286 0.000 2.833 132 T HA -0.324 3.900 4.350 -0.210 0.000 0.269 132 T C 1.723 176.225 174.700 -0.330 0.000 1.054 132 T CA 4.609 66.565 62.100 -0.239 0.000 1.135 132 T CB -0.147 68.629 68.868 -0.153 0.000 0.869 132 T HN -0.508 7.601 8.240 -0.203 0.009 0.466 133 V N 0.637 120.292 119.914 -0.432 0.000 2.283 133 V HA -0.420 3.386 4.120 -0.523 0.000 0.243 133 V C 1.529 177.183 176.094 -0.734 0.000 1.039 133 V CA 4.383 66.295 62.300 -0.647 0.000 1.016 133 V CB -0.342 30.883 31.823 -0.997 0.000 0.650 133 V HN -0.707 7.138 8.190 -0.372 0.122 0.449 134 V N -0.927 118.516 119.914 -0.785 0.000 2.626 134 V HA -0.481 3.354 4.120 -0.476 0.000 0.252 134 V C 1.989 177.799 176.094 -0.473 0.000 1.067 134 V CA 4.542 66.449 62.300 -0.655 0.000 1.081 134 V CB -0.856 30.378 31.823 -0.981 0.000 0.686 134 V HN -0.256 7.426 8.190 -0.848 0.000 0.468 135 E N -0.078 119.873 120.200 -0.415 0.000 2.077 135 E HA -0.358 3.954 4.350 -0.063 0.000 0.193 135 E C 1.995 178.495 176.600 -0.166 0.000 0.989 135 E CA 3.359 59.645 56.400 -0.191 0.000 0.800 135 E CB -0.269 29.326 29.700 -0.176 0.000 0.746 135 E HN -0.044 7.997 8.360 -0.492 0.024 0.452 136 E N -1.538 118.512 120.200 -0.250 0.000 2.150 136 E HA -0.248 3.995 4.350 -0.178 0.000 0.193 136 E C 2.969 179.398 176.600 -0.284 0.000 0.985 136 E CA 2.255 58.512 56.400 -0.238 0.000 0.814 136 E CB -0.133 29.408 29.700 -0.265 0.000 0.752 136 E HN -0.796 7.377 8.360 -0.311 0.000 0.466 137 L N -1.347 119.637 121.223 -0.397 0.000 2.012 137 L HA -0.300 3.735 4.340 -0.509 0.000 0.210 137 L C 1.032 177.473 176.870 -0.715 0.000 1.073 137 L CA 3.476 57.948 54.840 -0.614 0.000 0.748 137 L CB 0.494 42.067 42.059 -0.810 0.000 0.891 137 L HN -0.606 7.271 8.230 -0.406 0.110 0.431 138 F N -6.956 112.895 119.950 -0.164 0.000 2.434 138 F HA 0.296 4.738 4.527 -0.142 0.000 0.316 138 F C -0.095 175.628 175.800 -0.128 0.000 1.222 138 F CA -1.224 56.692 58.000 -0.140 0.000 1.207 138 F CB -1.969 36.955 39.000 -0.127 0.000 1.466 138 F HN -0.639 7.621 8.300 -0.066 0.000 0.545 139 R N 1.721 122.205 120.500 -0.027 0.000 2.056 139 R HA -0.199 4.120 4.340 -0.034 0.000 0.227 139 R C 0.861 177.153 176.300 -0.013 0.000 1.149 139 R CA 2.276 58.355 56.100 -0.035 0.000 0.937 139 R CB 0.394 30.655 30.300 -0.066 0.000 0.835 139 R HN -0.438 7.774 8.270 -0.095 0.000 0.430 140 D N -1.823 118.569 120.400 -0.013 0.000 2.178 140 D HA -0.028 4.612 4.640 0.000 0.000 0.217 140 D C 0.251 176.564 176.300 0.021 0.000 0.992 140 D CA 1.457 55.458 54.000 0.001 0.000 0.895 140 D CB 0.206 41.005 40.800 -0.001 0.000 1.031 140 D HN 0.040 8.392 8.370 -0.029 0.000 0.453 141 G N -2.404 106.410 108.800 0.023 0.000 2.658 141 G HA2 0.335 4.325 3.960 0.049 0.000 0.292 141 G HA3 0.335 4.329 3.960 0.058 0.000 0.292 141 G C -2.564 172.330 174.900 -0.010 0.000 1.320 141 G CA -0.587 44.534 45.100 0.035 0.000 0.933 141 G HN -0.528 7.767 8.290 0.007 0.000 0.476 142 V N -1.807 118.012 119.914 -0.159 0.000 2.834 142 V HA 0.190 4.320 4.120 0.018 0.000 0.313 142 V C -1.421 174.068 176.094 -1.008 0.000 1.060 142 V CA -1.208 60.824 62.300 -0.446 0.000 0.989 142 V CB 2.416 33.805 31.823 -0.722 0.000 1.041 142 V HN 0.060 8.193 8.190 -0.096 0.000 0.459 143 N N -0.047 118.079 118.700 -0.957 0.000 3.127 143 N HA -0.013 3.572 4.740 -1.925 0.000 0.239 143 N C 0.266 175.424 175.510 -0.586 0.000 1.407 143 N CA -0.751 51.702 53.050 -0.994 0.000 0.891 143 N CB 1.910 40.228 38.487 -0.282 0.000 1.447 143 N HN -0.468 7.592 8.380 -0.533 0.000 0.507 144 W N 2.142 123.311 121.300 -0.217 0.000 2.298 144 W HA -0.404 4.175 4.660 -0.135 0.000 0.328 144 W C 1.809 178.288 176.519 -0.067 0.000 1.259 144 W CA 3.958 61.273 57.345 -0.050 0.000 1.251 144 W CB -0.080 29.519 29.460 0.233 0.000 1.161 144 W HN 0.629 8.518 8.180 -0.485 0.000 0.466 145 G N -2.483 106.483 108.800 0.276 0.000 2.556 145 G HA2 -0.480 3.551 3.960 0.118 0.000 0.220 145 G HA3 -0.480 3.589 3.960 0.181 0.000 0.220 145 G C 1.191 176.011 174.900 -0.133 0.000 1.156 145 G CA 2.318 47.484 45.100 0.110 0.000 0.766 145 G HN 0.559 9.083 8.290 0.391 0.000 0.583 146 R N 1.198 121.636 120.500 -0.103 0.000 2.070 146 R HA -0.300 3.837 4.340 -0.338 0.000 0.232 146 R C 2.478 178.783 176.300 0.007 0.000 1.138 146 R CA 2.785 58.751 56.100 -0.224 0.000 0.936 146 R CB -0.414 29.708 30.300 -0.297 0.000 0.839 146 R HN -0.153 8.080 8.270 -0.061 -0.000 0.429 147 I N 0.084 120.821 120.570 0.279 0.000 2.145 147 I HA -0.519 4.075 4.170 0.707 0.000 0.244 147 I C 2.202 178.580 176.117 0.436 0.000 1.075 147 I CA 4.143 65.710 61.300 0.445 0.000 1.332 147 I CB -0.287 37.874 38.000 0.268 0.000 1.033 147 I HN 0.271 8.570 8.210 0.148 0.000 0.410 148 V N -1.759 118.236 119.914 0.135 0.000 2.594 148 V HA -0.514 3.648 4.120 0.070 0.000 0.253 148 V C 1.226 177.204 176.094 -0.195 0.000 1.069 148 V CA 3.868 66.142 62.300 -0.044 0.000 1.082 148 V CB -0.326 31.369 31.823 -0.214 0.000 0.680 148 V HN 0.348 8.577 8.190 0.065 0.000 0.469 149 A N 1.361 123.985 122.820 -0.326 0.000 1.832 149 A HA -0.292 3.495 4.320 -0.888 0.000 0.214 149 A C 1.309 178.938 177.584 0.075 0.000 1.204 149 A CA 3.108 54.878 52.037 -0.444 0.000 0.606 149 A CB -0.937 17.861 19.000 -0.337 0.000 0.849 149 A HN -0.078 7.748 8.150 -0.252 0.173 0.445 150 F N -0.113 119.931 119.950 0.158 0.000 2.147 150 F HA -0.480 4.324 4.527 0.461 0.000 0.301 150 F C 1.353 177.389 175.800 0.393 0.000 1.084 150 F CA 2.954 61.165 58.000 0.351 0.000 1.268 150 F CB -0.234 38.987 39.000 0.368 0.000 1.009 150 F HN -0.391 8.108 8.300 0.331 0.000 0.486 151 F N -1.380 118.442 119.950 -0.214 0.000 2.095 151 F HA -0.450 3.597 4.527 -0.800 0.000 0.298 151 F C 2.181 177.874 175.800 -0.178 0.000 1.104 151 F CA 4.402 62.144 58.000 -0.430 0.000 1.232 151 F CB -0.510 38.295 39.000 -0.325 0.000 0.987 151 F HN -0.118 8.402 8.300 0.386 0.012 0.475 152 E N -0.237 120.043 120.200 0.135 0.000 2.110 152 E HA -0.317 4.294 4.350 0.434 0.000 0.193 152 E C 2.666 179.383 176.600 0.196 0.000 0.988 152 E CA 2.611 59.127 56.400 0.194 0.000 0.804 152 E CB -0.331 29.363 29.700 -0.010 0.000 0.745 152 E HN -0.566 7.751 8.360 0.057 0.077 0.458 153 F N 0.684 120.727 119.950 0.155 0.000 2.075 153 F HA -0.345 4.439 4.527 0.429 0.000 0.297 153 F C 1.506 177.382 175.800 0.127 0.000 1.113 153 F CA 3.199 61.382 58.000 0.305 0.000 1.218 153 F CB -0.368 38.884 39.000 0.419 0.000 0.984 153 F HN 0.126 8.549 8.300 0.379 0.105 0.472 154 G N -1.624 106.817 108.800 -0.598 0.000 2.505 154 G HA2 -0.548 2.786 3.960 -1.043 0.000 0.220 154 G HA3 -0.548 3.141 3.960 -0.450 0.000 0.220 154 G C 1.244 175.899 174.900 -0.408 0.000 1.145 154 G CA 2.358 47.057 45.100 -0.670 0.000 0.761 154 G HN 0.439 8.591 8.290 -0.229 0.000 0.571 155 G N 1.101 109.791 108.800 -0.182 0.000 2.418 155 G HA2 -0.271 3.538 3.960 -0.252 0.000 0.217 155 G HA3 -0.271 3.599 3.960 -0.151 0.000 0.217 155 G C 1.094 175.867 174.900 -0.213 0.000 1.158 155 G CA 1.730 46.714 45.100 -0.193 0.000 0.771 155 G HN -0.623 7.634 8.290 -0.044 0.006 0.545 156 V N 3.260 123.092 119.914 -0.136 0.000 2.324 156 V HA -0.495 3.582 4.120 -0.072 0.000 0.250 156 V C 2.045 178.060 176.094 -0.131 0.000 1.060 156 V CA 4.282 66.535 62.300 -0.078 0.000 1.042 156 V CB -0.064 31.800 31.823 0.069 0.000 0.650 156 V HN -0.331 7.735 8.190 -0.082 0.075 0.450 157 M N -0.810 118.649 119.600 -0.236 0.000 2.236 157 M HA -0.158 4.441 4.480 -0.102 -0.180 0.266 157 M C 2.232 178.405 176.300 -0.213 0.000 1.070 157 M CA 3.954 59.133 55.300 -0.201 0.000 1.137 157 M CB 0.472 32.904 32.600 -0.281 0.000 1.378 157 M HN -0.325 7.737 8.290 -0.369 0.007 0.426 158 C N 0.560 119.687 119.300 -0.288 0.000 2.413 158 C HA -0.328 3.932 4.460 -0.334 0.000 0.277 158 C C 2.522 177.325 174.990 -0.312 0.000 1.265 158 C CA 3.323 62.142 59.018 -0.332 0.000 1.752 158 C CB -0.056 27.445 27.740 -0.398 0.000 1.998 158 C HN 0.371 8.224 8.230 -0.323 0.183 0.489 159 V N 0.862 120.614 119.914 -0.270 0.000 2.591 159 V HA -0.447 3.491 4.120 -0.303 0.000 0.249 159 V C 1.035 177.011 176.094 -0.198 0.000 1.053 159 V CA 3.413 65.563 62.300 -0.249 0.000 1.068 159 V CB -0.008 31.689 31.823 -0.210 0.000 0.689 159 V HN 0.202 8.230 8.190 -0.253 0.010 0.462 160 E N 0.395 120.505 120.200 -0.151 0.000 2.086 160 E HA -0.410 3.888 4.350 -0.087 0.000 0.200 160 E C 2.719 179.255 176.600 -0.108 0.000 1.012 160 E CA 3.689 60.028 56.400 -0.101 0.000 0.812 160 E CB -0.246 29.418 29.700 -0.061 0.000 0.743 160 E HN -0.533 7.638 8.360 -0.154 0.097 0.453 161 S N -1.011 114.611 115.700 -0.129 0.000 2.383 161 S HA -0.320 4.106 4.470 -0.073 0.000 0.229 161 S C 1.460 175.964 174.600 -0.161 0.000 1.030 161 S CA 3.655 61.782 58.200 -0.122 0.000 1.002 161 S CB -0.124 62.993 63.200 -0.138 0.000 0.829 161 S HN -0.459 7.763 8.310 -0.146 0.000 0.467 162 V N -0.112 119.661 119.914 -0.235 0.000 2.809 162 V HA -0.324 3.610 4.120 -0.311 0.000 0.256 162 V C 0.728 176.705 176.094 -0.195 0.000 1.080 162 V CA 2.056 64.178 62.300 -0.297 0.000 1.102 162 V CB -0.582 30.966 31.823 -0.458 0.000 0.705 162 V HN -0.343 7.564 8.190 -0.250 0.133 0.475 163 N N -1.005 117.609 118.700 -0.143 0.000 2.025 163 N HA -0.244 4.439 4.740 -0.096 0.000 0.194 163 N C 1.238 176.704 175.510 -0.073 0.000 1.044 163 N CA 2.389 55.382 53.050 -0.095 0.000 0.851 163 N CB 0.024 38.468 38.487 -0.071 0.000 1.036 163 N HN -0.263 7.850 8.380 -0.145 0.180 0.422 164 R N -1.401 119.062 120.500 -0.061 0.000 2.054 164 R HA 0.013 4.333 4.340 -0.033 0.000 0.223 164 R C 0.226 176.498 176.300 -0.046 0.000 1.176 164 R CA 1.732 57.808 56.100 -0.040 0.000 0.934 164 R CB 1.468 31.756 30.300 -0.022 0.000 0.828 164 R HN -0.569 7.663 8.270 -0.065 0.000 0.441 165 E N -3.985 116.184 120.200 -0.051 0.000 2.722 165 E HA 0.066 4.377 4.350 -0.066 0.000 0.324 165 E C -1.676 174.895 176.600 -0.049 0.000 1.060 165 E CA 0.493 56.864 56.400 -0.049 0.000 0.902 165 E CB 0.687 30.373 29.700 -0.023 0.000 1.302 165 E HN -0.082 8.248 8.360 -0.050 0.000 0.401 166 M N -0.097 119.452 119.600 -0.085 0.000 4.045 166 M HA 0.191 4.644 4.480 -0.046 0.000 0.498 166 M C 0.114 176.329 176.300 -0.141 0.000 1.896 166 M CA -0.311 54.943 55.300 -0.078 0.000 0.626 166 M CB 0.890 33.458 32.600 -0.053 0.000 1.458 166 M HN 0.220 8.375 8.290 -0.122 0.062 0.556 167 S N 3.858 119.442 115.700 -0.192 0.000 2.368 167 S HA -0.313 3.840 4.470 -0.527 0.000 0.226 167 S C -0.147 174.368 174.600 -0.141 0.000 1.044 167 S CA 5.852 63.847 58.200 -0.342 0.000 1.062 167 S CB -1.538 61.414 63.200 -0.414 0.000 0.931 167 S HN 0.333 8.549 8.310 -0.156 0.000 0.440 168 P HA -0.235 4.303 4.420 0.197 0.000 0.218 168 P C 1.329 178.611 177.300 -0.030 0.000 1.146 168 P CA 2.662 65.806 63.100 0.075 0.000 0.820 168 P CB -0.131 31.611 31.700 0.071 0.000 0.778 169 L N -2.592 118.569 121.223 -0.104 0.000 2.129 169 L HA -0.381 3.875 4.340 -0.141 0.000 0.212 169 L C 1.389 178.077 176.870 -0.303 0.000 1.087 169 L CA 2.819 57.556 54.840 -0.172 0.000 0.757 169 L CB -0.071 41.901 42.059 -0.144 0.000 0.896 169 L HN -0.295 7.721 8.230 -0.094 0.159 0.434 170 V N -4.451 115.251 119.914 -0.354 0.000 2.439 170 V HA -0.613 3.195 4.120 -0.520 0.000 0.253 170 V C 1.178 176.988 176.094 -0.473 0.000 1.074 170 V CA 3.880 65.852 62.300 -0.547 0.000 1.076 170 V CB -0.571 30.727 31.823 -0.875 0.000 0.664 170 V HN -0.017 7.860 8.190 -0.311 0.126 0.461 171 D N 0.045 120.331 120.400 -0.189 0.000 2.084 171 D HA -0.299 4.506 4.640 0.274 0.000 0.196 171 D C 1.774 177.935 176.300 -0.232 0.000 0.985 171 D CA 3.419 57.441 54.000 0.037 0.000 0.826 171 D CB -0.121 40.786 40.800 0.179 0.000 0.978 171 D HN 0.244 8.387 8.370 -0.130 0.149 0.456 172 N N -0.545 117.916 118.700 -0.399 0.000 2.289 172 N HA -0.235 4.170 4.740 -0.559 0.000 0.184 172 N C 2.399 176.934 175.510 -1.625 0.000 1.016 172 N CA 2.813 55.388 53.050 -0.790 0.000 0.872 172 N CB -0.431 37.696 38.487 -0.601 0.000 0.973 172 N HN -0.777 7.359 8.380 -0.293 0.069 0.433 173 I N 0.433 120.317 120.570 -1.144 0.000 2.141 173 I HA -0.408 2.925 4.170 -1.394 0.000 0.236 173 I C 1.342 177.103 176.117 -0.595 0.000 1.071 173 I CA 1.170 61.876 61.300 -0.990 0.000 1.345 173 I CB -1.483 36.161 38.000 -0.593 0.000 1.066 173 I HN 0.112 7.729 8.210 -0.778 0.126 0.406 174 A N -0.236 122.371 122.820 -0.355 0.000 1.997 174 A HA -0.297 4.001 4.320 -0.036 0.000 0.221 174 A C 2.452 180.006 177.584 -0.049 0.000 1.172 174 A CA 2.870 54.849 52.037 -0.095 0.000 0.645 174 A CB -0.816 18.227 19.000 0.071 0.000 0.813 174 A HN -0.114 7.804 8.150 -0.387 0.000 0.454 175 L N -0.928 120.177 121.223 -0.196 0.000 1.961 175 L HA -0.325 4.034 4.340 0.032 0.000 0.210 175 L C 1.640 178.549 176.870 0.066 0.000 1.072 175 L CA 3.762 58.549 54.840 -0.087 0.000 0.749 175 L CB -0.163 41.784 42.059 -0.188 0.000 0.889 175 L HN -0.444 7.548 8.230 -0.354 0.025 0.432 176 W N -3.155 118.102 121.300 -0.071 0.000 2.335 176 W HA -0.403 4.278 4.660 0.034 0.000 0.311 176 W C 2.498 179.087 176.519 0.117 0.000 1.213 176 W CA 2.310 59.594 57.345 -0.102 0.000 1.274 176 W CB -1.228 27.866 29.460 -0.610 0.000 1.148 176 W HN -0.607 7.134 8.180 -0.732 0.000 0.498 177 M N -3.364 116.401 119.600 0.275 0.000 2.143 177 M HA -0.501 4.557 4.480 0.963 0.000 0.258 177 M C 2.419 179.040 176.300 0.534 0.000 1.071 177 M CA 4.220 59.847 55.300 0.545 0.000 1.088 177 M CB -0.545 32.203 32.600 0.248 0.000 1.360 177 M HN 0.503 8.805 8.290 0.021 0.000 0.404 178 T N -0.251 114.513 114.554 0.350 0.000 2.857 178 T HA -0.307 4.242 4.350 0.333 0.000 0.266 178 T C 1.815 176.681 174.700 0.276 0.000 1.048 178 T CA 4.607 66.890 62.100 0.305 0.000 1.139 178 T CB -0.455 68.556 68.868 0.239 0.000 0.874 178 T HN -0.480 7.796 8.240 0.269 0.126 0.455 179 E N 1.654 122.032 120.200 0.298 0.000 2.031 179 E HA -0.305 4.142 4.350 0.162 0.000 0.193 179 E C 2.038 178.776 176.600 0.231 0.000 0.994 179 E CA 3.692 60.239 56.400 0.245 0.000 0.800 179 E CB -0.316 29.556 29.700 0.287 0.000 0.752 179 E HN -0.765 7.693 8.360 0.329 0.099 0.447 180 Y N 1.177 121.629 120.300 0.253 0.000 2.109 180 Y HA -0.345 4.363 4.550 0.264 0.000 0.285 180 Y C 2.081 177.985 175.900 0.006 0.000 1.131 180 Y CA 3.370 61.594 58.100 0.206 0.000 1.121 180 Y CB 0.169 38.764 38.460 0.224 0.000 0.987 180 Y HN -0.019 8.627 8.280 0.609 0.000 0.495 181 L N -2.195 119.136 121.223 0.180 0.000 2.034 181 L HA -0.617 3.536 4.340 -0.312 0.000 0.217 181 L C 1.886 178.730 176.870 -0.043 0.000 1.077 181 L CA 3.421 58.225 54.840 -0.061 0.000 0.769 181 L CB -0.212 41.918 42.059 0.119 0.000 0.890 181 L HN -0.299 8.151 8.230 0.366 0.000 0.435 182 N N -2.949 115.778 118.700 0.044 0.000 2.250 182 N HA -0.192 4.635 4.740 0.145 0.000 0.181 182 N C 1.511 176.927 175.510 -0.157 0.000 1.017 182 N CA 1.982 55.049 53.050 0.029 0.000 0.866 182 N CB 0.122 38.639 38.487 0.051 0.000 0.985 182 N HN -0.396 8.044 8.380 0.109 0.005 0.429 183 R N -3.879 116.449 120.500 -0.288 0.000 2.316 183 R HA -0.195 3.888 4.340 -0.429 0.000 0.202 183 R C 0.470 176.155 176.300 -1.025 0.000 1.029 183 R CA 1.513 57.258 56.100 -0.591 0.000 1.018 183 R CB -0.044 29.882 30.300 -0.624 0.000 0.888 183 R HN -0.141 7.831 8.270 -0.184 0.188 0.471 184 H N -5.667 113.123 119.070 -0.467 0.000 3.051 184 H HA 0.175 4.508 4.556 -0.372 0.000 0.218 184 H C 1.040 176.125 175.328 -0.404 0.000 0.898 184 H CA 0.954 56.688 56.048 -0.525 0.000 0.989 184 H CB 2.828 32.024 29.762 -0.944 0.000 1.343 184 H HN -0.295 7.655 8.280 -0.439 0.067 0.499 185 L N -0.284 120.762 121.223 -0.296 0.000 2.145 185 L HA -0.046 4.133 4.340 -0.268 0.000 0.201 185 L C 0.960 177.766 176.870 -0.106 0.000 1.075 185 L CA 2.276 56.964 54.840 -0.253 0.000 0.773 185 L CB -0.051 41.812 42.059 -0.326 0.000 0.936 185 L HN 0.326 8.248 8.230 -0.323 0.115 0.451 186 H N 0.863 119.831 119.070 -0.170 0.000 2.431 186 H HA -0.430 3.997 4.556 -0.214 0.000 0.297 186 H C 2.160 177.416 175.328 -0.120 0.000 1.115 186 H CA 4.740 60.703 56.048 -0.141 0.000 1.277 186 H CB 0.033 29.761 29.762 -0.056 0.000 1.372 186 H HN 0.062 8.351 8.280 0.015 0.000 0.516 187 T N 0.789 115.394 114.554 0.085 0.000 2.809 187 T HA -0.277 4.128 4.350 0.092 0.000 0.260 187 T C 0.950 175.633 174.700 -0.029 0.000 1.039 187 T CA 5.362 67.486 62.100 0.040 0.000 1.141 187 T CB -0.334 68.533 68.868 -0.001 0.000 0.869 187 T HN 0.061 8.295 8.240 0.041 0.030 0.437 188 W N 1.746 122.918 121.300 -0.214 0.000 2.425 188 W HA -0.257 4.281 4.660 -0.203 0.000 0.277 188 W C 0.898 177.215 176.519 -0.338 0.000 1.231 188 W CA 3.456 60.647 57.345 -0.257 0.000 1.248 188 W CB 0.085 29.374 29.460 -0.285 0.000 1.117 188 W HN -0.675 7.498 8.180 0.109 0.073 0.568 189 I N -2.017 118.542 120.570 -0.018 0.000 2.270 189 I HA -0.510 3.585 4.170 -0.126 0.000 0.239 189 I C 1.152 177.106 176.117 -0.273 0.000 1.080 189 I CA 3.102 64.292 61.300 -0.183 0.000 1.383 189 I CB 0.577 38.342 38.000 -0.391 0.000 1.097 189 I HN 0.254 8.313 8.210 -0.032 0.132 0.420 190 Q N -1.220 118.379 119.800 -0.335 0.000 1.993 190 Q HA -0.416 3.780 4.340 -0.240 0.000 0.202 190 Q C 2.368 178.260 176.000 -0.179 0.000 0.984 190 Q CA 3.106 58.746 55.803 -0.271 0.000 0.837 190 Q CB 0.143 28.685 28.738 -0.327 0.000 0.902 190 Q HN -0.279 7.643 8.270 -0.388 0.116 0.423 191 D N -1.718 118.574 120.400 -0.181 0.000 2.203 191 D HA -0.240 4.329 4.640 -0.118 0.000 0.199 191 D C 0.624 176.783 176.300 -0.235 0.000 0.997 191 D CA 2.482 56.376 54.000 -0.177 0.000 0.863 191 D CB -0.056 40.633 40.800 -0.185 0.000 0.928 191 D HN -0.321 7.946 8.370 -0.170 0.000 0.458 192 N N -1.386 117.109 118.700 -0.342 0.000 2.761 192 N HA 0.045 4.612 4.740 -0.288 0.000 0.317 192 N C -0.346 175.051 175.510 -0.187 0.000 1.546 192 N CA -1.191 51.636 53.050 -0.372 0.000 1.015 192 N CB -0.019 38.005 38.487 -0.773 0.000 1.343 192 N HN -0.652 7.374 8.380 -0.374 0.130 0.504 193 G N 1.504 110.246 108.800 -0.096 0.000 4.492 193 G HA2 -0.269 3.697 3.960 0.011 0.000 0.265 193 G HA3 -0.269 3.723 3.960 0.054 0.000 0.265 193 G C -1.294 173.612 174.900 0.009 0.000 1.702 193 G CA -0.284 44.817 45.100 0.001 0.000 1.266 193 G HN -0.096 8.065 8.290 -0.110 0.063 0.643 194 G N -0.833 107.990 108.800 0.038 0.000 2.356 194 G HA2 0.007 3.905 3.960 -0.200 0.000 0.266 194 G HA3 0.007 3.976 3.960 0.016 0.000 0.266 194 G C -0.919 173.990 174.900 0.016 0.000 1.312 194 G CA -0.279 44.797 45.100 -0.041 0.000 0.922 194 G HN -1.054 7.311 8.290 0.125 0.000 0.480 195 W N -0.464 120.779 121.300 -0.094 0.000 2.402 195 W HA -0.181 4.461 4.660 -0.030 0.000 0.286 195 W C 1.179 177.600 176.519 -0.163 0.000 1.221 195 W CA 1.865 59.060 57.345 -0.251 0.000 1.257 195 W CB 0.463 29.382 29.460 -0.902 0.000 1.120 195 W HN 0.097 8.229 8.180 -0.079 0.000 0.551 196 D N -1.379 119.090 120.400 0.114 0.000 2.224 196 D HA -0.285 4.411 4.640 0.093 0.000 0.205 196 D C 1.422 177.787 176.300 0.108 0.000 0.965 196 D CA 2.441 56.512 54.000 0.119 0.000 0.852 196 D CB -0.457 40.441 40.800 0.163 0.000 0.947 196 D HN 0.293 8.709 8.370 0.111 0.020 0.494 197 A N -1.425 121.500 122.820 0.176 0.000 1.978 197 A HA -0.214 4.210 4.320 0.174 0.000 0.220 197 A C 1.774 179.452 177.584 0.158 0.000 1.170 197 A CA 2.669 54.851 52.037 0.241 0.000 0.636 197 A CB -0.999 18.244 19.000 0.405 0.000 0.810 197 A HN 0.270 8.395 8.150 0.194 0.142 0.448 198 F N -1.663 118.095 119.950 -0.321 0.000 2.187 198 F HA -0.202 3.658 4.527 -1.111 0.000 0.295 198 F C 1.044 176.622 175.800 -0.370 0.000 1.091 198 F CA 2.523 59.947 58.000 -0.961 0.000 1.308 198 F CB 0.656 38.547 39.000 -1.848 0.000 1.030 198 F HN -0.885 7.430 8.300 0.056 0.019 0.487 199 V N 0.589 120.298 119.914 -0.342 0.000 2.594 199 V HA -0.593 3.191 4.120 -0.559 0.000 0.253 199 V C 0.828 176.788 176.094 -0.224 0.000 1.069 199 V CA 4.120 66.228 62.300 -0.319 0.000 1.082 199 V CB 0.146 31.928 31.823 -0.068 0.000 0.680 199 V HN -0.637 7.453 8.190 -0.048 0.071 0.469 200 E N -1.323 118.797 120.200 -0.133 0.000 2.158 200 E HA -0.209 4.104 4.350 -0.062 0.000 0.191 200 E C 3.005 179.551 176.600 -0.089 0.000 0.982 200 E CA 2.751 59.109 56.400 -0.069 0.000 0.823 200 E CB -0.041 29.657 29.700 -0.003 0.000 0.766 200 E HN -0.467 7.797 8.360 -0.105 0.033 0.468 201 L N -0.903 120.258 121.223 -0.103 0.000 2.270 201 L HA -0.193 4.088 4.340 -0.099 0.000 0.210 201 L C 1.177 177.862 176.870 -0.308 0.000 1.104 201 L CA 2.025 56.795 54.840 -0.116 0.000 0.804 201 L CB 0.534 42.611 42.059 0.031 0.000 0.937 201 L HN -0.778 7.271 8.230 -0.130 0.102 0.450 202 Y N -4.166 115.835 120.300 -0.499 0.000 2.720 202 Y HA 0.169 4.553 4.550 -0.278 0.000 0.268 202 Y C -0.024 175.679 175.900 -0.329 0.000 1.142 202 Y CA -1.936 55.891 58.100 -0.456 0.000 1.193 202 Y CB -1.277 36.722 38.460 -0.768 0.000 1.176 202 Y HN -0.531 7.580 8.280 -0.242 0.024 0.542 203 G N 2.297 111.015 108.800 -0.138 0.000 2.209 203 G HA2 -0.166 3.795 3.960 -0.097 0.000 0.271 203 G HA3 -0.166 3.746 3.960 -0.079 0.000 0.271 203 G C -1.411 173.451 174.900 -0.064 0.000 1.111 203 G CA -0.845 44.199 45.100 -0.094 0.000 1.092 203 G HN -0.655 7.471 8.290 -0.152 0.073 0.416 204 P HA -0.215 4.195 4.420 -0.017 0.000 0.271 204 P C -0.775 176.510 177.300 -0.024 0.000 1.212 204 P CA -0.308 62.777 63.100 -0.024 0.000 0.788 204 P CB 0.968 32.659 31.700 -0.015 0.000 0.865 205 S N 2.049 117.739 115.700 -0.017 0.000 2.973 205 S HA -0.304 4.153 4.470 -0.021 0.000 0.357 205 S C 0.159 174.750 174.600 -0.014 0.000 1.159 205 S CA 1.752 59.942 58.200 -0.017 0.000 1.423 205 S CB -0.711 62.482 63.200 -0.011 0.000 1.115 205 S HN -0.026 8.277 8.310 -0.012 0.000 0.563 206 M N 5.567 125.156 119.600 -0.017 0.000 3.574 206 M HA -0.477 3.994 4.480 -0.015 0.000 0.163 206 M C -1.296 174.997 176.300 -0.010 0.000 1.436 206 M CA 0.764 56.056 55.300 -0.013 0.000 0.948 206 M CB -0.890 31.704 32.600 -0.010 0.000 1.302 206 M HN 0.274 8.552 8.290 -0.022 0.000 0.523 207 R N 0.000 120.493 120.500 -0.011 0.000 2.786 207 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 207 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 207 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 207 R HN 0.000 8.261 8.270 -0.015 0.000 0.535