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 1g5m_1_A DATA FIRST_RESID 3 DATA SEQUENCE HAGRTGYDNR EIVMKYIHYK LSQRGYEWDA GDDVEENRTE APEGTESEXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXV VHLALRQAGD DATA SEQUENCE DFSRRYRGDF 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 4.564 4.556 0.013 0.000 0.296 3 H C 0.000 175.344 175.328 0.026 0.000 0.993 3 H CA 0.000 56.059 56.048 0.018 0.000 1.023 3 H CB 0.000 29.773 29.762 0.019 0.000 1.292 4 A N 2.421 125.349 122.820 0.181 0.000 1.315 4 A HA -0.465 3.911 4.320 0.094 0.000 0.333 4 A C 0.929 178.552 177.584 0.064 0.000 1.730 4 A CA 0.500 52.588 52.037 0.085 0.000 1.091 4 A CB -0.986 18.028 19.000 0.022 0.000 1.471 4 A HN 0.165 8.426 8.150 0.185 0.000 0.722 5 G N -0.103 108.633 108.800 -0.107 0.000 2.574 5 G HA2 -0.398 3.431 3.960 -0.218 0.000 0.295 5 G HA3 -0.398 3.495 3.960 -0.111 0.000 0.295 5 G C -1.191 173.717 174.900 0.013 0.000 1.300 5 G CA 0.202 45.225 45.100 -0.128 0.000 0.944 5 G HN 0.250 8.397 8.290 -0.194 0.027 0.551 6 R N -0.507 120.029 120.500 0.060 0.000 3.070 6 R HA 0.077 4.489 4.340 0.120 0.000 0.249 6 R C -1.204 175.165 176.300 0.116 0.000 1.124 6 R CA 0.959 57.114 56.100 0.092 0.000 1.111 6 R CB 1.202 31.536 30.300 0.058 0.000 1.268 6 R HN 0.074 8.384 8.270 0.066 0.000 0.466 7 T N 2.332 116.987 114.554 0.169 0.000 4.735 7 T HA 0.083 4.490 4.350 0.096 0.000 0.194 7 T C -0.448 174.420 174.700 0.280 0.000 0.865 7 T CA 0.431 62.633 62.100 0.171 0.000 1.303 7 T CB 0.100 69.077 68.868 0.182 0.000 0.775 7 T HN -0.053 8.305 8.240 0.196 0.000 0.532 8 G N 0.765 109.717 108.800 0.253 0.000 2.568 8 G HA2 -0.157 4.079 3.960 0.461 0.000 0.231 8 G HA3 -0.157 3.957 3.960 0.258 0.000 0.231 8 G C -1.973 173.141 174.900 0.357 0.000 1.261 8 G CA 0.180 45.490 45.100 0.351 0.000 0.855 8 G HN 0.062 8.462 8.290 0.183 0.000 0.576 9 Y N -0.923 119.477 120.300 0.166 0.000 2.681 9 Y HA 0.070 4.621 4.550 0.001 0.000 0.267 9 Y C -1.226 174.677 175.900 0.004 0.000 1.166 9 Y CA -1.015 57.085 58.100 -0.000 0.000 1.209 9 Y CB 0.720 38.972 38.460 -0.347 0.000 1.161 9 Y HN -0.011 8.655 8.280 0.644 0.000 0.534 10 D N -3.144 117.378 120.400 0.203 0.000 2.848 10 D HA -0.328 4.401 4.640 0.149 0.000 0.245 10 D C -0.206 176.226 176.300 0.219 0.000 1.122 10 D CA 0.475 54.573 54.000 0.163 0.000 0.769 10 D CB -0.876 39.981 40.800 0.094 0.000 1.025 10 D HN -0.162 8.270 8.370 0.222 0.072 0.423 11 N N 0.507 119.384 118.700 0.295 0.000 2.091 11 N HA -0.394 4.626 4.740 0.465 0.000 0.193 11 N C 1.448 177.140 175.510 0.304 0.000 1.021 11 N CA 2.973 56.244 53.050 0.369 0.000 0.862 11 N CB -0.333 38.380 38.487 0.376 0.000 1.018 11 N HN 0.316 8.876 8.380 0.300 0.000 0.429 12 R N -0.951 119.683 120.500 0.222 0.000 2.115 12 R HA -0.243 4.215 4.340 0.198 0.000 0.226 12 R C 2.296 178.692 176.300 0.160 0.000 1.100 12 R CA 3.025 59.230 56.100 0.176 0.000 0.980 12 R CB -0.196 30.174 30.300 0.116 0.000 0.875 12 R HN 0.325 8.706 8.270 0.201 0.010 0.445 13 E N -0.082 120.207 120.200 0.149 0.000 2.158 13 E HA -0.179 4.214 4.350 0.072 0.000 0.191 13 E C 2.395 179.125 176.600 0.216 0.000 0.982 13 E CA 2.501 58.973 56.400 0.120 0.000 0.823 13 E CB -0.171 29.568 29.700 0.064 0.000 0.766 13 E HN -0.558 7.759 8.360 0.153 0.135 0.468 14 I N 0.685 121.426 120.570 0.285 0.000 2.252 14 I HA -0.435 4.000 4.170 0.443 0.000 0.245 14 I C 1.899 178.290 176.117 0.457 0.000 1.102 14 I CA 4.324 65.825 61.300 0.336 0.000 1.385 14 I CB 0.197 38.295 38.000 0.163 0.000 1.064 14 I HN 0.554 8.725 8.210 0.257 0.194 0.414 15 V N -0.081 120.112 119.914 0.466 0.000 2.379 15 V HA -0.452 4.081 4.120 0.688 0.000 0.245 15 V C 1.466 177.812 176.094 0.421 0.000 1.044 15 V CA 4.573 67.164 62.300 0.484 0.000 1.036 15 V CB 0.036 32.060 31.823 0.336 0.000 0.664 15 V HN -0.570 7.858 8.190 0.397 0.000 0.453 16 M N -0.538 119.252 119.600 0.316 0.000 2.175 16 M HA -0.556 4.150 4.480 0.378 0.000 0.264 16 M C 1.874 178.359 176.300 0.308 0.000 1.063 16 M CA 4.546 60.011 55.300 0.276 0.000 1.119 16 M CB -0.282 32.363 32.600 0.076 0.000 1.377 16 M HN -0.438 8.014 8.290 0.270 0.000 0.415 17 K N -0.341 120.228 120.400 0.283 0.000 2.026 17 K HA -0.363 4.099 4.320 0.236 0.000 0.208 17 K C 2.192 179.027 176.600 0.392 0.000 1.048 17 K CA 3.658 60.117 56.287 0.286 0.000 0.929 17 K CB -0.159 32.478 32.500 0.229 0.000 0.713 17 K HN -0.021 8.282 8.250 0.271 0.109 0.439 18 Y N 0.297 120.796 120.300 0.332 0.000 2.081 18 Y HA -0.466 4.293 4.550 0.347 0.000 0.280 18 Y C 1.761 177.843 175.900 0.303 0.000 1.163 18 Y CA 3.868 62.176 58.100 0.347 0.000 1.135 18 Y CB 0.003 38.727 38.460 0.439 0.000 0.970 18 Y HN -0.722 7.903 8.280 0.575 0.000 0.498 19 I N -1.891 118.947 120.570 0.447 0.000 2.286 19 I HA -0.678 3.569 4.170 0.130 0.000 0.248 19 I C 1.556 177.820 176.117 0.246 0.000 1.115 19 I CA 4.442 65.900 61.300 0.263 0.000 1.392 19 I CB -0.231 37.936 38.000 0.278 0.000 1.065 19 I HN -0.524 8.026 8.210 0.565 0.000 0.418 20 H N 0.452 119.684 119.070 0.269 0.000 2.387 20 H HA -0.480 4.263 4.556 0.312 0.000 0.299 20 H C 2.150 177.555 175.328 0.129 0.000 1.099 20 H CA 3.527 59.712 56.048 0.228 0.000 1.315 20 H CB 0.772 30.639 29.762 0.175 0.000 1.380 20 H HN 0.133 8.635 8.280 0.514 0.086 0.513 21 Y N 0.744 121.051 120.300 0.011 0.000 2.153 21 Y HA -0.282 4.185 4.550 -0.139 0.000 0.289 21 Y C 1.177 176.990 175.900 -0.144 0.000 1.119 21 Y CA 2.249 60.283 58.100 -0.110 0.000 1.116 21 Y CB -0.073 38.316 38.460 -0.118 0.000 1.004 21 Y HN -0.232 8.113 8.280 0.285 0.106 0.501 22 K N -0.708 119.189 120.400 -0.838 0.000 2.160 22 K HA -0.410 3.144 4.320 -1.277 0.000 0.206 22 K C 1.849 178.195 176.600 -0.423 0.000 1.047 22 K CA 2.277 58.053 56.287 -0.851 0.000 0.930 22 K CB -0.634 31.505 32.500 -0.601 0.000 0.720 22 K HN -0.226 7.691 8.250 -0.556 0.000 0.450 23 L N -3.640 117.435 121.223 -0.246 0.000 2.127 23 L HA -0.042 4.226 4.340 -0.120 0.000 0.203 23 L C 1.355 178.155 176.870 -0.118 0.000 1.080 23 L CA 2.294 57.054 54.840 -0.133 0.000 0.768 23 L CB -0.035 41.977 42.059 -0.077 0.000 0.924 23 L HN -0.159 7.923 8.230 -0.201 0.028 0.444 24 S N -0.380 115.231 115.700 -0.149 0.000 2.423 24 S HA -0.494 3.900 4.470 -0.128 0.000 0.238 24 S C 1.998 176.553 174.600 -0.075 0.000 1.028 24 S CA 2.960 61.085 58.200 -0.124 0.000 1.000 24 S CB -0.481 62.643 63.200 -0.127 0.000 0.797 24 S HN -0.415 7.617 8.310 -0.164 0.180 0.487 25 Q N -0.838 118.896 119.800 -0.110 0.000 2.248 25 Q HA -0.269 4.048 4.340 -0.037 0.000 0.208 25 Q C 1.943 177.919 176.000 -0.040 0.000 0.984 25 Q CA 2.607 58.363 55.803 -0.078 0.000 0.875 25 Q CB 0.004 28.660 28.738 -0.136 0.000 0.910 25 Q HN -0.638 7.477 8.270 -0.190 0.041 0.433 26 R N -4.395 116.087 120.500 -0.029 0.000 2.128 26 R HA -0.002 4.338 4.340 -0.000 0.000 0.211 26 R C 1.077 177.394 176.300 0.028 0.000 1.067 26 R CA 0.644 56.748 56.100 0.007 0.000 1.010 26 R CB 1.040 31.357 30.300 0.029 0.000 0.922 26 R HN 0.189 8.283 8.270 -0.044 0.149 0.457 27 G N -2.159 106.656 108.800 0.024 0.000 2.278 27 G HA2 -0.389 3.567 3.960 -0.007 0.000 0.210 27 G HA3 -0.389 3.592 3.960 0.034 0.000 0.210 27 G C -0.746 174.195 174.900 0.070 0.000 1.000 27 G CA -0.386 44.730 45.100 0.027 0.000 0.635 27 G HN -0.664 7.541 8.290 0.002 0.087 0.495 28 Y N 3.524 123.822 120.300 -0.003 0.000 2.849 28 Y HA -0.340 4.224 4.550 0.022 0.000 0.362 28 Y C -0.660 175.282 175.900 0.069 0.000 1.320 28 Y CA -0.999 57.114 58.100 0.021 0.000 1.678 28 Y CB -0.456 38.004 38.460 0.001 0.000 1.220 28 Y HN -0.287 8.040 8.280 0.201 0.073 0.518 29 E N 7.133 127.299 120.200 -0.057 0.000 2.383 29 E HA -0.231 4.041 4.350 -0.131 0.000 0.257 29 E C -1.276 175.124 176.600 -0.334 0.000 1.079 29 E CA 0.493 56.808 56.400 -0.141 0.000 0.934 29 E CB -0.177 29.527 29.700 0.007 0.000 0.978 29 E HN 0.045 8.493 8.360 0.145 0.000 0.462 30 W N 6.869 127.825 121.300 -0.573 0.000 2.848 30 W HA -0.005 4.298 4.660 -0.595 0.000 0.288 30 W C -0.415 176.018 176.519 -0.143 0.000 1.060 30 W CA 0.463 57.519 57.345 -0.481 0.000 1.712 30 W CB 0.961 30.177 29.460 -0.407 0.000 1.155 30 W HN 0.313 8.433 8.180 -0.100 0.000 0.540 31 D N -2.541 117.716 120.400 -0.238 0.000 3.068 31 D HA -0.399 4.017 4.640 -0.373 0.000 0.218 31 D C -0.277 175.493 176.300 -0.883 0.000 1.145 31 D CA 1.122 54.858 54.000 -0.439 0.000 0.896 31 D CB -0.712 39.955 40.800 -0.222 0.000 1.105 31 D HN -0.138 8.281 8.370 0.082 0.000 0.423 32 A N -4.395 117.259 122.820 -1.943 0.000 1.470 32 A HA -0.353 1.850 4.320 -3.529 0.000 0.224 32 A C -0.599 176.378 177.584 -1.013 0.000 0.453 32 A CA 1.645 52.463 52.037 -2.031 0.000 1.102 32 A CB -0.556 17.873 19.000 -0.952 0.000 1.462 32 A HN 0.393 7.032 8.150 -2.464 0.032 0.719 33 G N -1.557 106.928 108.800 -0.526 0.000 2.423 33 G HA2 -0.166 3.754 3.960 -0.066 0.000 0.234 33 G HA3 -0.166 3.930 3.960 -0.029 -0.153 0.234 33 G C -1.577 173.254 174.900 -0.115 0.000 2.480 33 G CA -0.408 44.601 45.100 -0.152 0.000 0.953 33 G HN -0.205 7.682 8.290 -0.539 0.079 0.575 34 D N -1.667 118.660 120.400 -0.122 0.000 2.792 34 D HA -0.385 4.202 4.640 -0.089 0.000 0.231 34 D C -0.713 175.532 176.300 -0.092 0.000 1.160 34 D CA 1.572 55.520 54.000 -0.086 0.000 0.697 34 D CB -0.112 40.664 40.800 -0.041 0.000 1.070 34 D HN 0.027 8.310 8.370 -0.145 0.000 0.426 35 D N -2.071 118.246 120.400 -0.137 0.000 2.615 35 D HA 0.060 4.650 4.640 -0.083 0.000 0.236 35 D C -1.875 174.350 176.300 -0.124 0.000 1.233 35 D CA -0.107 53.821 54.000 -0.120 0.000 0.829 35 D CB 0.589 41.308 40.800 -0.136 0.000 1.024 35 D HN -0.009 8.214 8.370 -0.193 0.031 0.490 36 V N -1.213 118.631 119.914 -0.117 0.000 2.972 36 V HA 0.062 4.131 4.120 -0.085 0.000 0.256 36 V C -0.753 175.286 176.094 -0.091 0.000 1.564 36 V CA -0.346 61.889 62.300 -0.107 0.000 0.895 36 V CB 1.818 33.558 31.823 -0.139 0.000 1.143 36 V HN -0.782 7.255 8.190 -0.111 0.087 0.480 37 E N 5.228 125.388 120.200 -0.067 0.000 2.033 37 E HA -0.173 4.146 4.350 -0.052 0.000 0.199 37 E C 0.012 176.579 176.600 -0.056 0.000 1.011 37 E CA 1.845 58.213 56.400 -0.054 0.000 0.815 37 E CB 0.238 29.913 29.700 -0.041 0.000 0.755 37 E HN 0.061 8.385 8.360 -0.060 0.000 0.451 38 E N -3.036 117.130 120.200 -0.056 0.000 2.459 38 E HA 0.054 4.369 4.350 -0.057 0.000 0.275 38 E C -1.945 174.618 176.600 -0.062 0.000 0.987 38 E CA -0.845 55.522 56.400 -0.055 0.000 0.828 38 E CB 2.155 31.830 29.700 -0.041 0.000 1.428 38 E HN -0.470 7.857 8.360 -0.055 0.000 0.457 39 N N -1.314 117.351 118.700 -0.057 0.000 2.644 39 N HA 0.139 4.840 4.740 -0.065 0.000 0.313 39 N C -1.437 174.044 175.510 -0.049 0.000 1.863 39 N CA -0.325 52.689 53.050 -0.060 0.000 0.918 39 N CB 0.726 39.171 38.487 -0.069 0.000 1.320 39 N HN 0.139 8.489 8.380 -0.050 0.000 0.490 40 R N -1.188 119.287 120.500 -0.042 0.000 2.287 40 R HA 0.125 4.443 4.340 -0.036 0.000 0.197 40 R C 1.007 177.286 176.300 -0.034 0.000 0.900 40 R CA 0.885 56.964 56.100 -0.036 0.000 1.052 40 R CB -0.769 29.513 30.300 -0.030 0.000 1.117 40 R HN -0.291 7.954 8.270 -0.042 0.000 0.568 41 T N 0.575 115.108 114.554 -0.035 0.000 2.721 41 T HA -0.218 4.116 4.350 -0.027 0.000 0.268 41 T C 0.302 174.983 174.700 -0.032 0.000 1.038 41 T CA 2.199 64.281 62.100 -0.031 0.000 1.145 41 T CB -0.176 68.674 68.868 -0.030 0.000 0.858 41 T HN -0.190 8.028 8.240 -0.037 0.000 0.459 42 E N 1.652 121.829 120.200 -0.039 0.000 2.480 42 E HA -0.142 4.184 4.350 -0.040 0.000 0.258 42 E C -1.556 175.020 176.600 -0.040 0.000 0.984 42 E CA 0.110 56.485 56.400 -0.043 0.000 0.930 42 E CB 0.425 30.093 29.700 -0.053 0.000 0.936 42 E HN -0.169 8.153 8.360 -0.042 0.012 0.466 43 A N 4.151 126.948 122.820 -0.038 0.000 2.306 43 A HA 0.344 4.644 4.320 -0.033 0.000 0.314 43 A C -1.723 175.837 177.584 -0.040 0.000 1.164 43 A CA -2.593 49.423 52.037 -0.035 0.000 0.822 43 A CB 0.476 19.459 19.000 -0.029 0.000 1.130 43 A HN 0.205 8.332 8.150 -0.038 0.000 0.496 44 P HA -0.017 4.375 4.420 -0.047 0.000 0.254 44 P C -1.157 176.120 177.300 -0.040 0.000 1.467 44 P CA 0.180 63.256 63.100 -0.040 0.000 1.281 44 P CB -1.321 30.358 31.700 -0.034 0.000 1.754 45 E N 0.504 120.676 120.200 -0.047 0.000 2.435 45 E HA 0.059 4.384 4.350 -0.042 0.000 0.277 45 E C 0.064 176.627 176.600 -0.062 0.000 1.106 45 E CA -0.695 55.677 56.400 -0.047 0.000 0.868 45 E CB 3.048 32.725 29.700 -0.038 0.000 1.454 45 E HN -0.054 8.255 8.360 -0.054 0.019 0.452 46 G N 0.411 109.173 108.800 -0.063 0.000 2.981 46 G HA2 -0.208 3.696 3.960 -0.092 0.000 0.198 46 G HA3 -0.208 3.687 3.960 -0.108 0.000 0.198 46 G C -0.647 174.199 174.900 -0.089 0.000 1.806 46 G CA -0.064 44.981 45.100 -0.090 0.000 1.374 46 G HN 0.453 8.713 8.290 -0.051 0.000 0.555 47 T N -1.424 113.083 114.554 -0.078 0.000 4.040 47 T HA -0.354 3.966 4.350 -0.050 0.000 0.341 47 T C -0.097 174.566 174.700 -0.062 0.000 0.758 47 T CA 0.786 62.853 62.100 -0.056 0.000 1.893 47 T CB -1.462 67.386 68.868 -0.033 0.000 1.886 47 T HN 0.346 8.539 8.240 -0.078 0.000 0.833 48 E N -2.058 118.066 120.200 -0.125 0.000 2.641 48 E HA 0.078 4.399 4.350 -0.048 0.000 0.224 48 E C -1.585 174.908 176.600 -0.179 0.000 0.951 48 E CA -0.266 56.024 56.400 -0.183 0.000 1.102 48 E CB 1.119 30.568 29.700 -0.418 0.000 1.091 48 E HN 0.132 8.376 8.360 -0.148 0.028 0.507 49 S N -1.308 114.338 115.700 -0.089 0.000 2.949 49 S HA 0.135 4.687 4.470 0.137 0.000 0.246 49 S C -1.083 173.557 174.600 0.067 0.000 0.899 49 S CA -0.695 57.541 58.200 0.061 0.000 1.091 49 S CB 0.793 64.030 63.200 0.061 0.000 1.199 49 S HN -0.422 7.830 8.310 -0.095 0.000 0.507 93 V N 3.873 123.769 119.914 -0.030 0.000 2.343 93 V HA -0.328 3.687 4.120 -0.174 0.000 0.247 93 V C 0.499 176.372 176.094 -0.369 0.000 1.051 93 V CA 3.016 65.209 62.300 -0.178 0.000 1.036 93 V CB -0.148 31.584 31.823 -0.151 0.000 0.654 93 V HN 0.102 8.312 8.190 0.033 0.000 0.451 94 H N -1.715 117.204 119.070 -0.252 0.000 2.307 94 H HA -0.158 4.216 4.556 -0.304 0.000 0.303 94 H C 2.859 178.061 175.328 -0.210 0.000 1.073 94 H CA 3.986 59.888 56.048 -0.244 0.000 1.338 94 H CB -0.275 29.383 29.762 -0.174 0.000 1.389 94 H HN 0.004 8.333 8.280 0.082 0.000 0.503 95 L N -1.342 119.864 121.223 -0.028 0.000 2.051 95 L HA -0.451 3.828 4.340 -0.102 0.000 0.214 95 L C 2.104 178.914 176.870 -0.099 0.000 1.076 95 L CA 2.891 57.684 54.840 -0.078 0.000 0.758 95 L CB -0.390 41.633 42.059 -0.061 0.000 0.890 95 L HN -0.126 8.115 8.230 0.018 0.000 0.433 96 A N -1.208 121.539 122.820 -0.122 0.000 1.832 96 A HA -0.269 4.033 4.320 -0.030 0.000 0.214 96 A C 1.873 179.315 177.584 -0.237 0.000 1.200 96 A CA 2.756 54.724 52.037 -0.115 0.000 0.610 96 A CB -0.505 18.445 19.000 -0.084 0.000 0.842 96 A HN -0.123 7.947 8.150 -0.125 0.005 0.444 97 L N -0.872 120.042 121.223 -0.515 0.000 2.051 97 L HA -0.459 3.357 4.340 -0.873 0.000 0.214 97 L C 1.922 178.653 176.870 -0.232 0.000 1.076 97 L CA 3.165 57.600 54.840 -0.674 0.000 0.758 97 L CB -0.123 41.383 42.059 -0.920 0.000 0.890 97 L HN -0.349 7.539 8.230 -0.569 0.000 0.433 98 R N -3.389 117.054 120.500 -0.094 0.000 2.115 98 R HA -0.419 4.103 4.340 0.304 0.000 0.230 98 R C 1.865 178.210 176.300 0.075 0.000 1.111 98 R CA 3.090 59.237 56.100 0.079 0.000 0.976 98 R CB -0.328 29.936 30.300 -0.060 0.000 0.870 98 R HN 0.408 8.467 8.270 -0.159 0.116 0.445 99 Q N -0.066 119.736 119.800 0.005 0.000 2.033 99 Q HA -0.228 4.146 4.340 0.057 0.000 0.196 99 Q C 1.943 178.013 176.000 0.116 0.000 0.970 99 Q CA 2.827 58.661 55.803 0.051 0.000 0.828 99 Q CB 0.098 28.855 28.738 0.032 0.000 0.895 99 Q HN -0.145 7.943 8.270 -0.053 0.150 0.440 100 A N -0.833 122.046 122.820 0.099 0.000 1.927 100 A HA -0.378 4.115 4.320 0.289 0.000 0.220 100 A C 2.012 179.727 177.584 0.218 0.000 1.185 100 A CA 3.184 55.326 52.037 0.174 0.000 0.639 100 A CB -0.893 18.074 19.000 -0.055 0.000 0.820 100 A HN 0.747 8.797 8.150 0.020 0.112 0.451 101 G N -2.601 106.314 108.800 0.192 0.000 2.476 101 G HA2 -0.470 3.657 3.960 0.279 0.000 0.218 101 G HA3 -0.470 3.694 3.960 0.339 0.000 0.218 101 G C 0.947 176.010 174.900 0.272 0.000 1.164 101 G CA 2.362 47.628 45.100 0.277 0.000 0.768 101 G HN -0.258 8.106 8.290 0.139 0.010 0.560 102 D N 1.570 122.101 120.400 0.219 0.000 2.103 102 D HA -0.135 4.595 4.640 0.150 0.000 0.199 102 D C 2.212 178.606 176.300 0.156 0.000 0.978 102 D CA 2.882 56.983 54.000 0.167 0.000 0.829 102 D CB 0.055 40.943 40.800 0.147 0.000 0.981 102 D HN -0.627 7.870 8.370 0.213 0.000 0.464 103 D N -0.707 119.799 120.400 0.177 0.000 2.182 103 D HA -0.249 4.462 4.640 0.119 0.000 0.201 103 D C 1.679 178.104 176.300 0.209 0.000 0.986 103 D CA 3.153 57.255 54.000 0.170 0.000 0.847 103 D CB 0.410 41.321 40.800 0.186 0.000 0.942 103 D HN -0.152 8.328 8.370 0.183 0.000 0.467 104 F N -1.203 118.820 119.950 0.121 0.000 2.222 104 F HA 0.092 4.695 4.527 0.127 0.000 0.285 104 F C 0.924 176.800 175.800 0.127 0.000 1.068 104 F CA 2.077 60.157 58.000 0.134 0.000 1.265 104 F CB 1.735 40.831 39.000 0.159 0.000 1.087 104 F HN -0.077 8.240 8.300 0.384 0.214 0.511 105 S N 0.587 116.354 115.700 0.112 0.000 2.392 105 S HA -0.491 3.861 4.470 -0.196 0.000 0.232 105 S C 2.277 176.841 174.600 -0.061 0.000 1.041 105 S CA 3.950 62.128 58.200 -0.036 0.000 1.026 105 S CB -0.080 63.177 63.200 0.094 0.000 0.845 105 S HN 0.378 8.813 8.310 0.392 0.109 0.465 106 R N -2.225 118.268 120.500 -0.012 0.000 2.153 106 R HA -0.164 4.178 4.340 0.003 0.000 0.218 106 R C 1.270 177.536 176.300 -0.058 0.000 1.072 106 R CA 2.043 58.137 56.100 -0.010 0.000 0.990 106 R CB -0.283 30.030 30.300 0.022 0.000 0.889 106 R HN -0.374 7.900 8.270 0.038 0.019 0.452 107 R N -1.582 118.845 120.500 -0.123 0.000 2.083 107 R HA -0.257 4.005 4.340 -0.129 0.000 0.237 107 R C 1.579 177.722 176.300 -0.262 0.000 1.137 107 R CA 2.566 58.548 56.100 -0.197 0.000 0.951 107 R CB 0.108 30.255 30.300 -0.256 0.000 0.851 107 R HN -0.365 7.681 8.270 -0.119 0.153 0.434 108 Y N -3.568 116.558 120.300 -0.290 0.000 2.144 108 Y HA -0.133 4.328 4.550 -0.148 0.000 0.279 108 Y C 0.301 176.138 175.900 -0.105 0.000 1.099 108 Y CA 1.911 59.888 58.100 -0.204 0.000 1.087 108 Y CB 0.538 38.834 38.460 -0.274 0.000 1.007 108 Y HN -0.768 7.361 8.280 -0.253 0.000 0.482 109 R N -3.984 116.575 120.500 0.099 0.000 3.989 109 R HA -0.374 4.004 4.340 0.062 0.000 0.377 109 R C -0.089 176.260 176.300 0.082 0.000 1.158 109 R CA 0.909 57.050 56.100 0.067 0.000 1.035 109 R CB -1.066 29.254 30.300 0.032 0.000 1.557 109 R HN -0.285 8.036 8.270 0.085 0.000 0.551 110 G N -3.754 105.117 108.800 0.118 0.000 2.727 110 G HA2 0.018 4.018 3.960 0.068 0.000 0.203 110 G HA3 0.018 4.043 3.960 0.108 0.000 0.203 110 G C -1.408 173.531 174.900 0.065 0.000 1.117 110 G CA -0.233 44.921 45.100 0.090 0.000 0.817 110 G HN 0.251 8.585 8.290 0.171 0.059 0.553 111 D N -2.452 117.989 120.400 0.069 0.000 2.616 111 D HA 0.098 4.747 4.640 0.015 0.000 0.260 111 D C -0.385 176.033 176.300 0.197 0.000 1.158 111 D CA -0.664 53.367 54.000 0.052 0.000 1.085 111 D CB 2.755 43.536 40.800 -0.033 0.000 1.222 111 D HN -0.855 7.563 8.370 0.079 0.000 0.626 112 F N -3.723 116.199 119.950 -0.046 0.000 2.542 112 F HA -0.613 3.909 4.527 -0.008 0.000 0.731 112 F C 0.872 176.704 175.800 0.053 0.000 0.485 112 F CA 3.431 61.437 58.000 0.011 0.000 0.731 112 F CB -0.926 38.104 39.000 0.050 0.000 1.600 112 F HN -0.063 8.156 8.300 -0.135 0.000 0.273 113 A N -0.601 122.396 122.820 0.296 0.000 1.852 113 A HA -0.484 3.952 4.320 0.194 0.000 0.217 113 A C 1.009 178.661 177.584 0.113 0.000 1.215 113 A CA 3.318 55.462 52.037 0.178 0.000 0.641 113 A CB -0.455 18.623 19.000 0.129 0.000 0.838 113 A HN -0.015 8.320 8.150 0.336 0.016 0.450 114 E N -3.157 117.092 120.200 0.082 0.000 2.150 114 E HA -0.337 4.040 4.350 0.045 0.000 0.193 114 E C 2.485 179.102 176.600 0.027 0.000 0.985 114 E CA 2.231 58.660 56.400 0.048 0.000 0.814 114 E CB -0.492 29.230 29.700 0.036 0.000 0.752 114 E HN 0.319 8.734 8.360 0.091 0.000 0.466 115 M N 0.846 120.455 119.600 0.014 0.000 2.346 115 M HA -0.325 4.125 4.480 -0.050 0.000 0.263 115 M C 1.349 177.631 176.300 -0.031 0.000 1.064 115 M CA 2.454 57.726 55.300 -0.046 0.000 1.083 115 M CB -0.341 32.178 32.600 -0.136 0.000 1.399 115 M HN 0.026 8.245 8.290 0.040 0.094 0.435 116 S N -1.429 114.289 115.700 0.030 0.000 2.500 116 S HA -0.194 4.319 4.470 0.072 0.000 0.239 116 S C 1.280 175.909 174.600 0.048 0.000 0.989 116 S CA 2.018 60.258 58.200 0.067 0.000 0.951 116 S CB -0.636 62.633 63.200 0.114 0.000 0.759 116 S HN -0.417 7.766 8.310 0.056 0.161 0.523 117 S N 1.318 117.034 115.700 0.027 0.000 2.402 117 S HA -0.187 4.304 4.470 0.036 0.000 0.229 117 S C 1.085 175.694 174.600 0.015 0.000 1.021 117 S CA 2.285 60.499 58.200 0.024 0.000 0.974 117 S CB 0.236 63.444 63.200 0.013 0.000 0.800 117 S HN -0.173 7.971 8.310 0.020 0.177 0.484 118 Q N -0.170 119.626 119.800 -0.006 0.000 1.985 118 Q HA -0.266 4.058 4.340 -0.026 0.000 0.207 118 Q C 1.025 177.026 176.000 0.002 0.000 0.996 118 Q CA 1.928 57.719 55.803 -0.021 0.000 0.851 118 Q CB 0.337 29.043 28.738 -0.053 0.000 0.921 118 Q HN -0.739 7.500 8.270 -0.014 0.022 0.418 119 L N -2.243 118.993 121.223 0.023 0.000 2.529 119 L HA -0.255 4.115 4.340 0.050 0.000 0.287 119 L C -0.476 176.469 176.870 0.125 0.000 1.241 119 L CA 0.240 55.120 54.840 0.067 0.000 0.857 119 L CB 0.681 42.796 42.059 0.093 0.000 1.113 119 L HN -0.141 8.096 8.230 0.012 0.000 0.504 120 H N 3.541 122.624 119.070 0.021 0.000 4.157 120 H HA -0.146 4.423 4.556 0.022 0.000 0.270 120 H C -0.965 174.387 175.328 0.040 0.000 1.125 120 H CA 1.235 57.300 56.048 0.029 0.000 1.099 120 H CB 0.973 30.755 29.762 0.033 0.000 1.985 120 H HN -0.076 8.324 8.280 0.200 0.000 1.251 121 L N -0.850 120.352 121.223 -0.036 0.000 3.630 121 L HA 0.294 4.640 4.340 0.009 0.000 0.241 121 L C -2.221 174.537 176.870 -0.187 0.000 0.991 121 L CA 0.630 55.429 54.840 -0.069 0.000 1.324 121 L CB -0.315 41.750 42.059 0.010 0.000 1.874 121 L HN -0.012 7.991 8.230 -0.380 0.000 0.683 122 T N -1.587 112.923 114.554 -0.073 0.000 2.843 122 T HA 0.323 4.663 4.350 -0.017 0.000 0.324 122 T C -2.088 172.658 174.700 0.077 0.000 1.860 122 T CA -1.123 60.961 62.100 -0.027 0.000 1.021 122 T CB 0.915 69.736 68.868 -0.078 0.000 1.858 122 T HN -0.670 7.565 8.240 -0.007 0.000 0.521 123 P HA -0.052 4.520 4.420 0.252 0.000 0.221 123 P C 0.178 177.634 177.300 0.260 0.000 1.150 123 P CA 1.833 65.059 63.100 0.210 0.000 0.800 123 P CB 0.272 32.075 31.700 0.171 0.000 0.787 124 F N -1.351 118.633 119.950 0.057 0.000 2.660 124 F HA 0.128 4.687 4.527 0.053 0.000 0.297 124 F C -0.959 174.853 175.800 0.019 0.000 1.132 124 F CA -0.759 57.265 58.000 0.039 0.000 1.372 124 F CB -0.170 38.845 39.000 0.024 0.000 1.003 124 F HN -0.217 8.216 8.300 0.277 0.033 0.524 125 T N -3.222 111.309 114.554 -0.039 0.000 3.280 125 T HA 0.104 4.359 4.350 -0.159 0.000 0.256 125 T C 0.882 175.540 174.700 -0.070 0.000 0.995 125 T CA 0.303 62.361 62.100 -0.072 0.000 1.144 125 T CB 1.509 70.386 68.868 0.015 0.000 1.140 125 T HN -0.627 7.550 8.240 0.057 0.098 0.423 126 A N 1.705 124.540 122.820 0.026 0.000 1.958 126 A HA -0.382 4.013 4.320 0.126 0.000 0.221 126 A C 1.685 179.140 177.584 -0.216 0.000 1.178 126 A CA 3.208 55.289 52.037 0.074 0.000 0.642 126 A CB -0.761 18.440 19.000 0.335 0.000 0.816 126 A HN -0.347 7.851 8.150 0.080 0.000 0.453 127 R N -1.354 118.817 120.500 -0.547 0.000 2.132 127 R HA -0.387 2.866 4.340 -1.812 0.000 0.233 127 R C 2.350 178.385 176.300 -0.443 0.000 1.125 127 R CA 2.813 58.362 56.100 -0.917 0.000 0.914 127 R CB -1.280 28.635 30.300 -0.641 0.000 0.845 127 R HN 0.089 8.152 8.270 -0.320 0.015 0.431 128 G N -2.452 106.165 108.800 -0.305 0.000 2.453 128 G HA2 -0.285 3.578 3.960 -0.161 0.000 0.215 128 G HA3 -0.285 3.559 3.960 -0.194 0.000 0.215 128 G C 1.879 176.727 174.900 -0.087 0.000 1.201 128 G CA 1.670 46.661 45.100 -0.181 0.000 0.784 128 G HN -0.257 7.821 8.290 -0.354 0.000 0.545 129 R N 2.407 122.868 120.500 -0.066 0.000 2.119 129 R HA -0.341 3.966 4.340 -0.056 0.000 0.246 129 R C 1.956 178.264 176.300 0.013 0.000 1.146 129 R CA 2.803 58.889 56.100 -0.023 0.000 0.962 129 R CB -0.529 29.782 30.300 0.019 0.000 0.863 129 R HN -0.448 7.767 8.270 -0.092 0.000 0.442 130 F N -0.093 119.819 119.950 -0.065 0.000 2.115 130 F HA -0.459 4.201 4.527 0.223 0.000 0.300 130 F C 1.181 176.966 175.800 -0.025 0.000 1.092 130 F CA 3.685 61.711 58.000 0.044 0.000 1.245 130 F CB -0.309 38.686 39.000 -0.008 0.000 0.995 130 F HN 0.319 8.583 8.300 0.144 0.122 0.481 131 A N -2.277 120.566 122.820 0.038 0.000 1.902 131 A HA -0.325 3.928 4.320 -0.112 0.000 0.217 131 A C 1.943 179.402 177.584 -0.208 0.000 1.181 131 A CA 3.835 55.829 52.037 -0.072 0.000 0.623 131 A CB -1.386 17.634 19.000 0.034 0.000 0.818 131 A HN -0.122 8.030 8.150 0.165 0.097 0.443 132 T N 1.735 116.182 114.554 -0.178 0.000 2.643 132 T HA -0.395 3.851 4.350 -0.173 0.000 0.264 132 T C 2.218 176.731 174.700 -0.311 0.000 1.045 132 T CA 4.590 66.569 62.100 -0.201 0.000 1.155 132 T CB -0.377 68.398 68.868 -0.154 0.000 0.863 132 T HN -0.863 7.222 8.240 -0.125 0.080 0.420 133 V N 2.515 122.199 119.914 -0.383 0.000 2.250 133 V HA -0.594 3.210 4.120 -0.526 0.000 0.250 133 V C 2.198 177.865 176.094 -0.712 0.000 1.060 133 V CA 4.553 66.497 62.300 -0.594 0.000 1.030 133 V CB -0.368 30.983 31.823 -0.788 0.000 0.643 133 V HN 0.187 8.197 8.190 -0.299 0.000 0.445 134 V N -1.484 117.981 119.914 -0.749 0.000 2.343 134 V HA -0.580 3.088 4.120 -0.752 0.000 0.247 134 V C 1.654 177.441 176.094 -0.512 0.000 1.051 134 V CA 4.657 66.522 62.300 -0.725 0.000 1.036 134 V CB -0.654 30.618 31.823 -0.919 0.000 0.654 134 V HN -0.192 7.545 8.190 -0.754 0.000 0.451 135 E N -0.794 119.185 120.200 -0.368 0.000 2.070 135 E HA -0.439 3.830 4.350 -0.134 0.000 0.197 135 E C 2.183 178.650 176.600 -0.221 0.000 1.004 135 E CA 3.390 59.661 56.400 -0.215 0.000 0.805 135 E CB -0.376 29.222 29.700 -0.170 0.000 0.744 135 E HN -0.240 7.711 8.360 -0.388 0.176 0.451 136 E N -1.739 118.285 120.200 -0.293 0.000 2.152 136 E HA -0.223 4.008 4.350 -0.199 0.000 0.192 136 E C 2.337 178.740 176.600 -0.327 0.000 0.983 136 E CA 2.139 58.375 56.400 -0.273 0.000 0.818 136 E CB -0.067 29.458 29.700 -0.292 0.000 0.758 136 E HN -0.610 7.543 8.360 -0.338 0.004 0.467 137 L N -2.002 118.926 121.223 -0.492 0.000 1.971 137 L HA -0.442 3.612 4.340 -0.476 0.000 0.215 137 L C 1.839 178.328 176.870 -0.635 0.000 1.072 137 L CA 3.252 57.703 54.840 -0.649 0.000 0.758 137 L CB 0.033 41.506 42.059 -0.976 0.000 0.889 137 L HN -0.497 7.315 8.230 -0.538 0.095 0.433 138 F N -6.455 113.381 119.950 -0.189 0.000 2.664 138 F HA 0.241 4.665 4.527 -0.171 0.000 0.303 138 F C 1.071 176.789 175.800 -0.137 0.000 1.092 138 F CA -0.847 57.049 58.000 -0.173 0.000 1.305 138 F CB -0.963 37.924 39.000 -0.188 0.000 1.054 138 F HN -0.534 7.484 8.300 -0.469 0.000 0.565 139 R N 0.812 121.291 120.500 -0.035 0.000 2.153 139 R HA -0.355 3.965 4.340 -0.030 0.003 0.252 139 R C 0.718 177.007 176.300 -0.019 0.000 1.158 139 R CA 2.886 58.961 56.100 -0.042 0.000 0.975 139 R CB -0.282 29.965 30.300 -0.087 0.000 0.871 139 R HN -0.778 7.209 8.270 -0.127 0.206 0.450 140 D N -0.496 119.894 120.400 -0.017 0.000 2.540 140 D HA 0.102 4.739 4.640 -0.005 0.000 0.251 140 D C -0.229 176.078 176.300 0.012 0.000 1.159 140 D CA -0.182 53.816 54.000 -0.004 0.000 0.974 140 D CB -0.350 40.446 40.800 -0.008 0.000 0.996 140 D HN -0.079 8.258 8.370 -0.032 0.014 0.512 141 G N 1.471 110.280 108.800 0.015 0.000 2.880 141 G HA2 -0.385 3.580 3.960 0.008 0.000 0.686 141 G HA3 -0.385 3.588 3.960 0.022 0.000 0.686 141 G C -1.554 173.332 174.900 -0.023 0.000 1.505 141 G CA -0.365 44.740 45.100 0.009 0.000 1.057 141 G HN -0.452 7.845 8.290 0.011 0.000 0.599 142 V N 0.269 120.082 119.914 -0.168 0.000 2.539 142 V HA 0.163 4.184 4.120 -0.166 0.000 0.292 142 V C -1.245 174.424 176.094 -0.708 0.000 1.045 142 V CA -1.600 60.377 62.300 -0.538 0.000 0.945 142 V CB 1.055 32.173 31.823 -1.174 0.000 0.993 142 V HN 0.006 8.128 8.190 -0.113 0.000 0.464 143 N N 1.419 119.706 118.700 -0.688 0.000 2.708 143 N HA 0.153 4.712 4.740 -0.302 0.000 0.257 143 N C 0.244 175.461 175.510 -0.488 0.000 1.373 143 N CA -1.056 51.723 53.050 -0.453 0.000 0.843 143 N CB 3.249 41.711 38.487 -0.041 0.000 1.503 143 N HN -0.318 7.780 8.380 -0.470 0.000 0.504 144 W N 1.765 122.983 121.300 -0.138 0.000 2.298 144 W HA -0.372 3.973 4.660 -0.524 0.000 0.328 144 W C 1.830 178.252 176.519 -0.162 0.000 1.259 144 W CA 3.850 61.045 57.345 -0.250 0.000 1.251 144 W CB 0.240 29.677 29.460 -0.039 0.000 1.161 144 W HN 0.694 8.856 8.180 -0.030 0.000 0.466 145 G N -2.355 106.594 108.800 0.248 0.000 2.505 145 G HA2 -0.470 3.464 3.960 -0.043 0.000 0.220 145 G HA3 -0.470 3.464 3.960 -0.043 0.000 0.220 145 G C 1.611 176.382 174.900 -0.214 0.000 1.145 145 G CA 2.227 47.310 45.100 -0.028 0.000 0.761 145 G HN 0.104 8.617 8.290 0.371 0.000 0.571 146 R N -0.120 120.341 120.500 -0.065 0.000 2.092 146 R HA -0.275 4.005 4.340 -0.100 0.000 0.231 146 R C 2.207 178.623 176.300 0.194 0.000 1.119 146 R CA 2.317 58.413 56.100 -0.005 0.000 0.970 146 R CB -0.679 29.669 30.300 0.079 0.000 0.864 146 R HN -0.235 7.924 8.270 -0.025 0.095 0.440 147 I N 0.726 121.476 120.570 0.299 0.000 2.113 147 I HA -0.421 4.270 4.170 0.869 0.000 0.238 147 I C 1.839 178.309 176.117 0.589 0.000 1.070 147 I CA 4.456 66.073 61.300 0.527 0.000 1.332 147 I CB -0.026 38.157 38.000 0.305 0.000 1.044 147 I HN 0.116 8.263 8.210 0.097 0.121 0.402 148 V N -0.412 119.702 119.914 0.333 0.000 2.370 148 V HA -0.590 3.645 4.120 0.191 0.000 0.252 148 V C 1.138 177.320 176.094 0.148 0.000 1.068 148 V CA 4.743 67.160 62.300 0.194 0.000 1.061 148 V CB -0.408 31.417 31.823 0.005 0.000 0.656 148 V HN -0.004 8.331 8.190 0.241 0.000 0.455 149 A N -0.940 121.883 122.820 0.005 0.000 1.930 149 A HA -0.290 3.856 4.320 -0.291 0.000 0.217 149 A C 1.366 179.052 177.584 0.171 0.000 1.175 149 A CA 3.122 55.054 52.037 -0.174 0.000 0.627 149 A CB -0.816 18.000 19.000 -0.307 0.000 0.815 149 A HN -0.415 7.596 8.150 -0.048 0.110 0.443 150 F N 0.020 120.091 119.950 0.201 0.000 2.216 150 F HA -0.376 4.362 4.527 0.352 0.000 0.300 150 F C 1.073 177.044 175.800 0.285 0.000 1.085 150 F CA 2.608 60.771 58.000 0.271 0.000 1.326 150 F CB -0.099 39.010 39.000 0.182 0.000 1.027 150 F HN -0.416 8.037 8.300 0.434 0.107 0.497 151 F N -0.063 119.699 119.950 -0.313 0.000 2.039 151 F HA -0.474 3.478 4.527 -0.957 0.000 0.294 151 F C 2.046 177.652 175.800 -0.323 0.000 1.130 151 F CA 4.588 62.161 58.000 -0.712 0.000 1.189 151 F CB -0.280 38.048 39.000 -1.121 0.000 0.983 151 F HN -0.505 7.951 8.300 0.450 0.114 0.471 152 E N -0.231 120.095 120.200 0.210 0.000 2.114 152 E HA -0.441 4.286 4.350 0.628 0.000 0.199 152 E C 2.486 179.256 176.600 0.283 0.000 1.008 152 E CA 3.259 59.890 56.400 0.385 0.000 0.810 152 E CB -0.121 29.737 29.700 0.264 0.000 0.739 152 E HN -0.655 7.814 8.360 0.182 0.000 0.456 153 F N 0.075 120.151 119.950 0.210 0.000 2.069 153 F HA -0.354 4.388 4.527 0.358 0.000 0.298 153 F C 1.290 177.147 175.800 0.095 0.000 1.113 153 F CA 2.806 60.965 58.000 0.264 0.000 1.214 153 F CB -0.677 38.524 39.000 0.335 0.000 0.978 153 F HN -0.267 8.279 8.300 0.431 0.012 0.474 154 G N -1.811 106.397 108.800 -0.986 0.000 2.450 154 G HA2 -0.489 2.617 3.960 -1.423 0.000 0.220 154 G HA3 -0.489 3.018 3.960 -0.755 0.000 0.220 154 G C 1.234 175.903 174.900 -0.386 0.000 1.130 154 G CA 1.966 46.493 45.100 -0.954 0.000 0.760 154 G HN -0.315 7.590 8.290 -0.641 0.000 0.557 155 G N 0.228 108.953 108.800 -0.125 0.000 2.422 155 G HA2 -0.217 3.710 3.960 -0.055 0.000 0.218 155 G HA3 -0.217 3.789 3.960 0.077 0.000 0.218 155 G C 0.929 175.788 174.900 -0.067 0.000 1.140 155 G CA 1.514 46.598 45.100 -0.027 0.000 0.775 155 G HN -0.195 7.958 8.290 -0.044 0.111 0.545 156 V N 3.079 122.973 119.914 -0.033 0.000 2.358 156 V HA -0.481 3.639 4.120 0.000 0.000 0.246 156 V C 1.347 177.426 176.094 -0.025 0.000 1.047 156 V CA 3.838 66.141 62.300 0.005 0.000 1.035 156 V CB 0.222 32.106 31.823 0.102 0.000 0.658 156 V HN -0.645 7.415 8.190 -0.016 0.120 0.452 157 M N 0.742 120.297 119.600 -0.076 0.000 2.117 157 M HA -0.287 4.204 4.480 0.017 0.000 0.262 157 M C 1.692 177.950 176.300 -0.070 0.000 1.065 157 M CA 3.468 58.740 55.300 -0.046 0.000 1.114 157 M CB 0.185 32.745 32.600 -0.068 0.000 1.361 157 M HN -0.562 7.630 8.290 -0.162 0.000 0.408 158 C N 0.122 119.343 119.300 -0.132 0.000 2.455 158 C HA -0.391 3.966 4.460 -0.172 0.000 0.281 158 C C 2.034 176.938 174.990 -0.143 0.000 1.237 158 C CA 3.501 62.414 59.018 -0.175 0.000 1.726 158 C CB 0.100 27.682 27.740 -0.262 0.000 2.068 158 C HN -0.330 7.802 8.230 -0.163 0.000 0.466 159 V N 0.307 120.151 119.914 -0.116 0.000 2.439 159 V HA -0.665 3.414 4.120 -0.068 0.000 0.253 159 V C 1.699 177.751 176.094 -0.070 0.000 1.074 159 V CA 4.102 66.355 62.300 -0.079 0.000 1.076 159 V CB -0.050 31.736 31.823 -0.061 0.000 0.664 159 V HN -0.470 7.649 8.190 -0.119 0.000 0.461 160 E N -0.930 119.237 120.200 -0.054 0.000 2.110 160 E HA -0.373 3.959 4.350 -0.031 0.000 0.193 160 E C 1.997 178.566 176.600 -0.052 0.000 0.988 160 E CA 3.479 59.857 56.400 -0.036 0.000 0.804 160 E CB -0.246 29.451 29.700 -0.006 0.000 0.745 160 E HN -0.427 7.791 8.360 -0.053 0.110 0.458 161 S N 0.598 116.257 115.700 -0.067 0.000 2.354 161 S HA -0.327 4.112 4.470 -0.052 0.000 0.219 161 S C 2.165 176.695 174.600 -0.116 0.000 1.035 161 S CA 3.589 61.743 58.200 -0.077 0.000 1.037 161 S CB -0.358 62.790 63.200 -0.086 0.000 0.956 161 S HN -0.215 7.936 8.310 -0.071 0.116 0.428 162 V N 1.630 121.441 119.914 -0.171 0.000 2.546 162 V HA -0.443 3.561 4.120 -0.312 -0.071 0.254 162 V C 1.465 177.426 176.094 -0.222 0.000 1.076 162 V CA 3.252 65.377 62.300 -0.292 0.000 1.087 162 V CB -0.369 31.154 31.823 -0.499 0.000 0.674 162 V HN -0.745 7.351 8.190 -0.157 0.000 0.470 163 N N 0.442 119.059 118.700 -0.138 0.000 2.171 163 N HA -0.154 4.523 4.740 -0.105 0.000 0.184 163 N C 1.006 176.470 175.510 -0.077 0.000 1.021 163 N CA 2.494 55.486 53.050 -0.095 0.000 0.854 163 N CB 0.199 38.650 38.487 -0.060 0.000 0.994 163 N HN -0.608 7.550 8.380 -0.119 0.151 0.426 164 R N -2.175 118.285 120.500 -0.067 0.000 2.449 164 R HA 0.145 4.461 4.340 -0.040 0.000 0.262 164 R C -1.279 174.987 176.300 -0.056 0.000 1.006 164 R CA -0.673 55.398 56.100 -0.048 0.000 1.104 164 R CB -0.303 29.979 30.300 -0.030 0.000 1.206 164 R HN -0.576 7.560 8.270 -0.070 0.091 0.538 165 E N -3.785 116.366 120.200 -0.083 0.000 2.694 165 E HA -0.398 3.886 4.350 -0.109 0.000 0.272 165 E C -0.831 175.726 176.600 -0.072 0.000 1.040 165 E CA 1.246 57.597 56.400 -0.082 0.000 0.809 165 E CB -1.337 28.331 29.700 -0.054 0.000 1.389 165 E HN -0.248 7.862 8.360 -0.104 0.188 0.413 166 M N -1.036 118.513 119.600 -0.084 0.000 3.036 166 M HA 0.173 4.628 4.480 -0.042 0.000 0.323 166 M C -0.051 176.201 176.300 -0.080 0.000 1.248 166 M CA -2.104 53.160 55.300 -0.061 0.000 0.819 166 M CB -0.123 32.453 32.600 -0.041 0.000 1.361 166 M HN 0.236 8.343 8.290 -0.104 0.121 0.510 167 S N 4.317 119.953 115.700 -0.107 0.000 2.359 167 S HA -0.261 4.114 4.470 -0.159 0.000 0.223 167 S C -0.317 174.279 174.600 -0.007 0.000 1.039 167 S CA 4.970 63.113 58.200 -0.095 0.000 1.042 167 S CB -1.700 61.448 63.200 -0.086 0.000 0.915 167 S HN 0.314 8.497 8.310 -0.116 0.058 0.439 168 P HA -0.201 4.281 4.420 0.103 0.000 0.218 168 P C 1.012 178.309 177.300 -0.006 0.000 1.146 168 P CA 2.698 65.826 63.100 0.047 0.000 0.820 168 P CB -0.394 31.328 31.700 0.037 0.000 0.778 169 L N -4.001 117.199 121.223 -0.038 0.000 2.131 169 L HA -0.272 4.031 4.340 -0.062 0.000 0.210 169 L C 1.584 178.359 176.870 -0.159 0.000 1.092 169 L CA 2.339 57.138 54.840 -0.069 0.000 0.759 169 L CB 0.011 42.056 42.059 -0.023 0.000 0.903 169 L HN -0.463 7.592 8.230 -0.032 0.156 0.435 170 V N -4.578 115.224 119.914 -0.186 0.000 2.594 170 V HA -0.470 3.459 4.120 -0.318 0.000 0.253 170 V C 0.849 176.770 176.094 -0.287 0.000 1.069 170 V CA 3.379 65.472 62.300 -0.346 0.000 1.082 170 V CB -0.262 31.195 31.823 -0.610 0.000 0.680 170 V HN 0.268 8.227 8.190 -0.143 0.145 0.469 171 D N 0.366 120.729 120.400 -0.061 0.000 2.084 171 D HA -0.315 4.597 4.640 0.455 0.000 0.196 171 D C 1.905 178.087 176.300 -0.195 0.000 0.985 171 D CA 3.369 57.436 54.000 0.112 0.000 0.826 171 D CB 0.090 40.980 40.800 0.150 0.000 0.978 171 D HN -0.567 7.636 8.370 -0.042 0.141 0.456 172 N N -0.115 118.320 118.700 -0.441 0.000 2.205 172 N HA -0.237 4.005 4.740 -0.830 0.000 0.186 172 N C 2.549 177.093 175.510 -1.610 0.000 1.015 172 N CA 2.808 55.236 53.050 -1.037 0.000 0.862 172 N CB -0.051 37.788 38.487 -1.079 0.000 0.986 172 N HN -0.812 7.377 8.380 -0.318 0.000 0.429 173 I N 0.297 120.317 120.570 -0.917 0.000 2.090 173 I HA -0.511 3.485 4.170 -0.289 0.000 0.236 173 I C 0.833 176.804 176.117 -0.243 0.000 1.064 173 I CA 4.823 65.854 61.300 -0.448 0.000 1.324 173 I CB -0.020 37.863 38.000 -0.196 0.000 1.044 173 I HN -0.380 7.348 8.210 -0.628 0.105 0.399 174 A N -0.962 121.773 122.820 -0.142 0.000 1.997 174 A HA -0.306 4.051 4.320 0.060 0.000 0.221 174 A C 2.139 179.738 177.584 0.026 0.000 1.172 174 A CA 2.887 54.949 52.037 0.042 0.000 0.645 174 A CB -0.800 18.369 19.000 0.281 0.000 0.813 174 A HN -0.510 7.538 8.150 -0.169 0.000 0.454 175 L N -1.005 120.142 121.223 -0.127 0.000 1.973 175 L HA -0.351 3.994 4.340 0.008 0.000 0.208 175 L C 1.049 177.922 176.870 0.005 0.000 1.073 175 L CA 3.663 58.441 54.840 -0.102 0.000 0.746 175 L CB 0.133 42.044 42.059 -0.246 0.000 0.891 175 L HN -0.698 7.269 8.230 -0.260 0.106 0.433 176 W N -2.963 118.278 121.300 -0.099 0.000 2.302 176 W HA -0.410 4.142 4.660 -0.179 0.000 0.320 176 W C 2.446 178.934 176.519 -0.052 0.000 1.241 176 W CA 2.709 59.889 57.345 -0.276 0.000 1.264 176 W CB -1.071 27.899 29.460 -0.817 0.000 1.154 176 W HN -0.247 7.553 8.180 -0.633 0.000 0.483 177 M N -2.791 117.003 119.600 0.322 0.000 2.073 177 M HA -0.550 4.554 4.480 1.040 0.000 0.258 177 M C 2.102 178.718 176.300 0.527 0.000 1.070 177 M CA 4.222 59.895 55.300 0.621 0.000 1.103 177 M CB -0.456 32.359 32.600 0.359 0.000 1.321 177 M HN 0.041 8.449 8.290 0.197 0.000 0.405 178 T N 1.442 116.198 114.554 0.337 0.000 2.699 178 T HA -0.435 4.114 4.350 0.332 0.000 0.268 178 T C 1.912 176.793 174.700 0.302 0.000 1.036 178 T CA 5.302 67.583 62.100 0.301 0.000 1.147 178 T CB -0.642 68.358 68.868 0.220 0.000 0.862 178 T HN -0.440 7.954 8.240 0.257 0.000 0.446 179 E N 1.480 121.855 120.200 0.291 0.000 2.013 179 E HA -0.421 4.044 4.350 0.190 0.000 0.202 179 E C 1.867 178.642 176.600 0.292 0.000 1.018 179 E CA 3.396 59.950 56.400 0.256 0.000 0.834 179 E CB 0.003 29.857 29.700 0.257 0.000 0.770 179 E HN -0.546 7.900 8.360 0.281 0.083 0.459 180 Y N 1.083 121.562 120.300 0.298 0.000 2.181 180 Y HA -0.373 4.412 4.550 0.391 0.000 0.284 180 Y C 2.275 178.266 175.900 0.151 0.000 1.179 180 Y CA 3.215 61.502 58.100 0.312 0.000 1.179 180 Y CB -0.177 38.498 38.460 0.358 0.000 0.973 180 Y HN -0.614 8.024 8.280 0.597 0.000 0.519 181 L N -2.370 119.092 121.223 0.399 0.000 2.013 181 L HA -0.572 3.903 4.340 0.226 0.000 0.212 181 L C 2.025 179.013 176.870 0.196 0.000 1.073 181 L CA 3.326 58.336 54.840 0.283 0.000 0.753 181 L CB -0.294 41.985 42.059 0.367 0.000 0.890 181 L HN 0.133 8.554 8.230 0.463 0.088 0.432 182 N N -4.678 114.138 118.700 0.193 0.000 2.395 182 N HA -0.130 4.771 4.740 0.268 0.000 0.175 182 N C 1.259 176.785 175.510 0.025 0.000 1.029 182 N CA 1.652 54.809 53.050 0.178 0.000 0.897 182 N CB 0.329 38.927 38.487 0.185 0.000 0.991 182 N HN -0.511 7.999 8.380 0.216 0.000 0.441 183 R N -0.944 119.498 120.500 -0.097 0.000 2.078 183 R HA -0.239 3.924 4.340 -0.294 0.000 0.224 183 R C 2.217 178.214 176.300 -0.505 0.000 1.149 183 R CA 3.392 59.272 56.100 -0.366 0.000 0.916 183 R CB 0.427 30.403 30.300 -0.540 0.000 0.821 183 R HN 0.133 8.212 8.270 -0.014 0.182 0.434 184 H N -3.362 115.452 119.070 -0.426 0.000 2.451 184 H HA 0.104 4.488 4.556 -0.286 0.000 0.294 184 H C 2.234 177.368 175.328 -0.322 0.000 1.028 184 H CA 1.855 57.633 56.048 -0.451 0.000 1.349 184 H CB 0.998 30.296 29.762 -0.775 0.000 1.444 184 H HN -0.548 7.342 8.280 -0.651 0.000 0.538 185 L N -0.333 120.773 121.223 -0.195 0.000 2.083 185 L HA -0.318 3.868 4.340 -0.256 0.000 0.209 185 L C 1.224 178.086 176.870 -0.013 0.000 1.083 185 L CA 2.829 57.582 54.840 -0.145 0.000 0.752 185 L CB -0.360 41.634 42.059 -0.109 0.000 0.899 185 L HN -0.222 7.851 8.230 -0.261 0.000 0.433 186 H N -0.603 118.421 119.070 -0.075 0.000 2.265 186 H HA -0.514 4.013 4.556 -0.049 0.000 0.293 186 H C 1.800 177.087 175.328 -0.068 0.000 1.089 186 H CA 4.427 60.442 56.048 -0.056 0.000 1.244 186 H CB -0.083 29.654 29.762 -0.042 0.000 1.355 186 H HN -0.394 7.940 8.280 0.089 0.000 0.485 187 T N 0.468 115.138 114.554 0.194 0.000 2.597 187 T HA -0.510 3.939 4.350 0.166 0.000 0.267 187 T C 1.604 176.300 174.700 -0.006 0.000 1.053 187 T CA 4.435 66.595 62.100 0.099 0.000 1.165 187 T CB -0.630 68.256 68.868 0.030 0.000 0.863 187 T HN -0.050 8.280 8.240 0.149 0.000 0.427 188 W N 1.759 122.933 121.300 -0.210 0.000 2.358 188 W HA -0.337 4.168 4.660 -0.257 0.000 0.303 188 W C 1.485 177.764 176.519 -0.400 0.000 1.208 188 W CA 3.318 60.480 57.345 -0.304 0.000 1.274 188 W CB 0.042 29.280 29.460 -0.370 0.000 1.138 188 W HN -0.888 7.369 8.180 0.129 0.000 0.515 189 I N -0.386 120.176 120.570 -0.015 0.000 2.087 189 I HA -0.822 3.247 4.170 -0.168 0.000 0.240 189 I C 2.098 177.938 176.117 -0.462 0.000 1.054 189 I CA 4.559 65.707 61.300 -0.254 0.000 1.311 189 I CB -0.287 37.512 38.000 -0.336 0.000 1.024 189 I HN 0.754 8.823 8.210 0.071 0.183 0.402 190 Q N -2.582 116.992 119.800 -0.376 0.000 2.224 190 Q HA -0.387 3.791 4.340 -0.270 0.000 0.203 190 Q C 2.431 178.226 176.000 -0.342 0.000 0.970 190 Q CA 2.860 58.482 55.803 -0.301 0.000 0.865 190 Q CB -0.354 28.264 28.738 -0.201 0.000 0.922 190 Q HN -0.460 7.606 8.270 -0.339 0.000 0.445 191 D N -0.812 119.317 120.400 -0.452 0.000 2.097 191 D HA -0.202 4.238 4.640 -0.333 0.000 0.195 191 D C 1.775 177.681 176.300 -0.656 0.000 0.989 191 D CA 2.698 56.398 54.000 -0.499 0.000 0.827 191 D CB 0.130 40.613 40.800 -0.528 0.000 0.966 191 D HN -0.625 7.358 8.370 -0.442 0.122 0.456 192 N N -2.144 115.888 118.700 -1.113 0.000 2.459 192 N HA -0.139 4.102 4.740 -0.832 0.000 0.181 192 N C 0.422 175.667 175.510 -0.441 0.000 1.046 192 N CA 1.479 53.888 53.050 -1.068 0.000 0.904 192 N CB 1.342 38.521 38.487 -2.180 0.000 0.964 192 N HN 0.126 7.649 8.380 -1.429 0.000 0.444 193 G N -3.515 105.091 108.800 -0.324 0.000 2.370 193 G HA2 -0.164 3.728 3.960 -0.114 0.000 0.174 193 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.174 193 G C -0.781 174.103 174.900 -0.026 0.000 1.002 193 G CA -0.455 44.587 45.100 -0.097 0.000 0.730 193 G HN -0.759 7.104 8.290 -0.442 0.162 0.497 194 G N -0.240 108.514 108.800 -0.077 0.000 2.828 194 G HA2 -0.365 3.495 3.960 -0.261 0.000 0.463 194 G HA3 -0.365 3.528 3.960 -0.113 0.000 0.463 194 G C -0.339 174.591 174.900 0.049 0.000 1.394 194 G CA -0.573 44.464 45.100 -0.106 0.000 0.862 194 G HN -0.165 7.921 8.290 -0.210 0.078 0.540 195 W N 0.636 121.876 121.300 -0.101 0.000 2.304 195 W HA -0.455 4.242 4.660 0.061 0.000 0.315 195 W C 1.027 177.517 176.519 -0.048 0.000 1.233 195 W CA 3.479 60.718 57.345 -0.178 0.000 1.261 195 W CB -0.124 28.802 29.460 -0.889 0.000 1.150 195 W HN 0.391 8.326 8.180 -0.409 0.000 0.494 196 D N -2.323 118.201 120.400 0.207 0.000 2.203 196 D HA -0.393 4.398 4.640 0.252 0.000 0.199 196 D C 1.670 178.062 176.300 0.154 0.000 0.997 196 D CA 3.226 57.350 54.000 0.208 0.000 0.863 196 D CB -0.604 40.304 40.800 0.181 0.000 0.928 196 D HN 0.164 8.603 8.370 0.120 0.003 0.458 197 A N -1.561 121.354 122.820 0.158 0.000 1.929 197 A HA -0.217 4.178 4.320 0.125 0.000 0.216 197 A C 1.573 179.139 177.584 -0.029 0.000 1.176 197 A CA 2.809 54.940 52.037 0.156 0.000 0.628 197 A CB -0.464 18.741 19.000 0.341 0.000 0.816 197 A HN 0.186 8.283 8.150 0.176 0.159 0.444 198 F N 0.379 120.051 119.950 -0.464 0.000 2.031 198 F HA -0.355 3.272 4.527 -1.500 0.000 0.295 198 F C 1.642 177.285 175.800 -0.261 0.000 1.133 198 F CA 1.708 59.185 58.000 -0.872 0.000 1.188 198 F CB -0.212 38.300 39.000 -0.813 0.000 0.974 198 F HN -0.811 7.390 8.300 0.006 0.103 0.473 199 V N 0.319 120.305 119.914 0.121 0.000 2.278 199 V HA -0.540 3.570 4.120 -0.017 0.000 0.251 199 V C 1.368 177.508 176.094 0.077 0.000 1.062 199 V CA 3.657 65.993 62.300 0.061 0.000 1.038 199 V CB -0.281 31.599 31.823 0.094 0.000 0.646 199 V HN 0.069 8.373 8.190 0.191 0.000 0.447 200 E N -1.748 118.499 120.200 0.078 0.000 2.110 200 E HA -0.304 4.075 4.350 0.050 0.000 0.193 200 E C 2.120 178.742 176.600 0.036 0.000 0.988 200 E CA 2.614 59.047 56.400 0.055 0.000 0.804 200 E CB -0.117 29.617 29.700 0.056 0.000 0.745 200 E HN -0.770 7.644 8.360 0.091 0.000 0.458 201 L N -1.196 120.048 121.223 0.035 0.000 1.976 201 L HA -0.296 3.999 4.340 -0.076 0.000 0.209 201 L C 1.908 178.704 176.870 -0.124 0.000 1.071 201 L CA 2.972 57.779 54.840 -0.055 0.000 0.746 201 L CB 0.684 42.684 42.059 -0.098 0.000 0.890 201 L HN -0.418 7.738 8.230 0.044 0.101 0.432 202 Y N -5.511 114.801 120.300 0.020 0.000 2.485 202 Y HA 0.102 4.677 4.550 0.042 0.000 0.260 202 Y C 0.323 176.215 175.900 -0.013 0.000 1.173 202 Y CA -0.635 57.480 58.100 0.024 0.000 1.252 202 Y CB -0.612 37.875 38.460 0.044 0.000 1.123 202 Y HN -0.250 8.320 8.280 0.484 0.000 0.524 203 G N -0.042 108.820 108.800 0.102 0.000 2.467 203 G HA2 0.077 4.062 3.960 0.042 0.000 0.257 203 G HA3 0.077 4.169 3.960 0.041 -0.107 0.257 203 G C -1.676 173.245 174.900 0.034 0.000 1.227 203 G CA -1.528 43.603 45.100 0.051 0.000 0.835 203 G HN -0.622 7.548 8.290 0.094 0.177 0.556 204 P HA -0.082 4.349 4.420 0.019 0.000 0.302 204 P C -0.909 176.398 177.300 0.013 0.000 1.301 204 P CA -0.351 62.758 63.100 0.016 0.000 0.770 204 P CB 0.848 32.553 31.700 0.009 0.000 1.458 205 S N 1.593 117.299 115.700 0.009 0.000 2.252 205 S HA 0.196 4.671 4.470 0.009 0.000 0.180 205 S C -0.633 173.971 174.600 0.006 0.000 1.534 205 S CA -0.208 57.997 58.200 0.008 0.000 1.141 205 S CB -0.987 62.217 63.200 0.006 0.000 1.122 205 S HN 0.031 8.346 8.310 0.008 0.000 0.475 206 M N 0.228 119.832 119.600 0.007 0.000 2.403 206 M HA -0.288 4.196 4.480 0.007 0.000 0.200 206 M C -0.699 175.602 176.300 0.002 0.000 0.565 206 M CA 0.877 56.180 55.300 0.006 0.000 0.507 206 M CB -0.967 31.636 32.600 0.005 0.000 1.535 206 M HN 0.351 8.647 8.290 0.010 0.000 0.891 207 R N 0.000 120.501 120.500 0.001 0.000 2.786 207 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 207 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 207 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 207 R HN 0.000 8.272 8.270 0.003 0.000 0.535