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 2g7h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIQIEEYFI GMIFKGNQLV RNTIPLRREE IFNFMDGEVV SNPEDEHLKV DATA SEQUENCE AEIILKLYFA EIDDKKVREL ISYKLEVPEF TKKVLDIVKD IEFGKTLTYG DATA SEQUENCE DIAKKLNTSP RAVGMALKRN PLPLIIPCHR VVAKNSLGGY SYGLDKKKFI DATA SEQUENCE LERERLNMVS FKFNKVY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.407 4.480 -0.121 0.000 0.227 1 M C 0.000 176.352 176.300 0.087 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 I N -0.965 119.680 120.570 0.126 0.000 2.428 2 I HA 0.037 4.286 4.170 0.133 0.000 0.289 2 I C -0.589 175.657 176.117 0.216 0.000 1.019 2 I CA 0.384 61.782 61.300 0.164 0.000 1.351 2 I CB 0.699 38.815 38.000 0.193 0.000 1.412 2 I HN -0.433 7.841 8.210 0.107 0.000 0.513 3 I N 6.518 127.185 120.570 0.161 0.000 2.710 3 I HA 0.282 4.529 4.170 0.129 0.000 0.290 3 I C -2.889 173.263 176.117 0.059 0.000 1.318 3 I CA -1.352 59.996 61.300 0.080 0.000 1.045 3 I CB 4.994 42.895 38.000 -0.165 0.000 1.307 3 I HN -0.089 8.205 8.210 0.141 0.000 0.424 4 Q N 7.503 127.323 119.800 0.035 0.000 2.257 4 Q HA 0.373 4.999 4.340 0.256 -0.132 0.255 4 Q C -1.287 174.699 176.000 -0.024 0.000 0.920 4 Q CA -1.407 54.434 55.803 0.064 0.000 0.927 4 Q CB 1.683 30.391 28.738 -0.051 0.000 1.229 4 Q HN 0.059 8.364 8.270 0.059 0.000 0.433 5 I N 3.645 124.128 120.570 -0.146 0.000 2.680 5 I HA 0.204 4.256 4.170 -0.196 0.000 0.291 5 I C -0.640 175.020 176.117 -0.762 0.000 1.244 5 I CA -0.098 60.998 61.300 -0.340 0.000 1.042 5 I CB 2.655 40.530 38.000 -0.208 0.000 1.277 5 I HN 0.450 8.587 8.210 -0.121 0.000 0.423 6 E N 4.172 124.111 120.200 -0.435 0.000 3.871 6 E HA -0.470 3.762 4.350 -0.198 0.000 0.251 6 E C -0.309 176.087 176.600 -0.339 0.000 1.260 6 E CA 2.837 59.011 56.400 -0.376 0.000 2.039 6 E CB -0.457 29.004 29.700 -0.398 0.000 1.794 6 E HN 0.612 8.820 8.360 -0.253 0.000 0.307 7 E N -1.605 118.287 120.200 -0.514 0.000 3.293 7 E HA 0.254 4.489 4.350 -0.192 0.000 0.174 7 E C -2.085 174.360 176.600 -0.259 0.000 0.958 7 E CA -0.253 55.994 56.400 -0.255 0.000 1.352 7 E CB 2.485 32.135 29.700 -0.083 0.000 1.066 7 E HN -0.265 7.480 8.360 -1.010 0.010 0.448 8 Y N -5.885 114.315 120.300 -0.168 0.000 2.519 8 Y HA 0.308 4.567 4.550 -0.547 -0.037 0.336 8 Y C -2.364 173.503 175.900 -0.055 0.000 1.089 8 Y CA -2.757 55.171 58.100 -0.286 0.000 1.025 8 Y CB 1.959 40.299 38.460 -0.201 0.000 1.318 8 Y HN 0.065 7.717 8.280 -0.868 0.106 0.452 9 F N 0.972 120.951 119.950 0.048 0.000 2.313 9 F HA 0.542 5.262 4.527 -0.017 -0.204 0.369 9 F C 0.278 176.095 175.800 0.029 0.000 1.109 9 F CA -3.114 54.880 58.000 -0.011 0.000 1.132 9 F CB -0.331 38.601 39.000 -0.113 0.000 1.291 9 F HN -0.521 7.456 8.300 -0.360 0.108 0.496 10 I N 3.422 124.145 120.570 0.254 0.000 2.416 10 I HA -0.034 4.337 4.170 0.094 -0.144 0.288 10 I C 0.647 176.843 176.117 0.131 0.000 1.051 10 I CA -0.325 61.067 61.300 0.154 0.000 1.375 10 I CB 1.655 39.750 38.000 0.158 0.000 1.407 10 I HN 0.141 8.521 8.210 0.283 0.000 0.516 11 G N 8.454 117.302 108.800 0.081 0.000 3.727 11 G HA2 0.234 4.396 3.960 0.076 0.000 0.301 11 G HA3 0.234 4.218 3.960 0.041 0.000 0.301 11 G C -1.660 173.261 174.900 0.036 0.000 1.128 11 G CA -1.080 44.056 45.100 0.060 0.000 1.545 11 G HN 0.759 8.959 8.290 0.052 0.121 0.555 12 M N 6.165 125.794 119.600 0.049 0.000 2.143 12 M HA 0.056 4.603 4.480 0.014 -0.059 0.348 12 M C -2.211 173.964 176.300 -0.208 0.000 1.375 12 M CA 0.836 56.126 55.300 -0.017 0.000 1.124 12 M CB 1.156 33.791 32.600 0.058 0.000 1.669 12 M HN -0.358 7.952 8.290 0.109 0.045 0.469 13 I N 5.278 125.720 120.570 -0.212 0.000 2.534 13 I HA 0.433 4.257 4.170 -0.577 0.000 0.288 13 I C -3.230 172.772 176.117 -0.192 0.000 1.077 13 I CA -0.974 60.134 61.300 -0.320 0.000 1.051 13 I CB 3.747 41.669 38.000 -0.129 0.000 1.234 13 I HN 0.627 8.787 8.210 -0.085 0.000 0.425 14 F N 3.813 123.784 119.950 0.035 0.000 2.675 14 F HA 0.459 5.013 4.527 0.045 0.000 0.324 14 F C -1.436 174.380 175.800 0.026 0.000 1.106 14 F CA -3.504 54.517 58.000 0.036 0.000 0.970 14 F CB 1.633 40.653 39.000 0.033 0.000 1.385 14 F HN -0.119 7.675 8.300 -0.842 0.000 0.489 15 K N -0.640 119.965 120.400 0.343 0.000 2.570 15 K HA 0.205 4.644 4.320 0.198 0.000 0.210 15 K C -0.112 176.574 176.600 0.143 0.000 1.048 15 K CA -1.048 55.360 56.287 0.202 0.000 1.167 15 K CB -0.500 32.070 32.500 0.117 0.000 0.892 15 K HN 0.272 8.702 8.250 0.301 0.000 0.480 16 G N -0.018 108.865 108.800 0.139 0.000 2.145 16 G HA2 -0.217 3.705 3.960 -0.064 0.000 0.203 16 G HA3 -0.217 3.718 3.960 -0.042 0.000 0.203 16 G C -1.024 173.658 174.900 -0.363 0.000 1.096 16 G CA -0.398 44.648 45.100 -0.090 0.000 1.282 16 G HN -0.057 8.364 8.290 0.374 0.093 0.474 17 N N 3.010 121.580 118.700 -0.217 0.000 2.322 17 N HA 0.044 4.583 4.740 -0.335 0.000 0.216 17 N C -1.384 174.027 175.510 -0.165 0.000 1.144 17 N CA 0.218 53.132 53.050 -0.228 0.000 0.830 17 N CB 0.598 39.004 38.487 -0.137 0.000 1.034 17 N HN 0.202 8.508 8.380 -0.124 0.000 0.484 18 Q N -3.057 116.668 119.800 -0.125 0.000 2.263 18 Q HA 0.165 4.554 4.340 -0.043 -0.075 0.262 18 Q C -1.768 174.287 176.000 0.092 0.000 0.984 18 Q CA -1.392 54.396 55.803 -0.025 0.000 0.813 18 Q CB 2.607 31.341 28.738 -0.005 0.000 1.299 18 Q HN -0.539 7.541 8.270 -0.144 0.104 0.428 19 L N 3.391 124.700 121.223 0.145 0.000 2.474 19 L HA -0.161 4.418 4.340 0.399 0.000 0.259 19 L C -0.873 176.136 176.870 0.231 0.000 1.232 19 L CA 1.024 56.024 54.840 0.267 0.000 0.821 19 L CB 1.068 43.288 42.059 0.268 0.000 1.108 19 L HN 0.441 8.652 8.230 0.089 0.073 0.495 20 V N -5.891 114.150 119.914 0.211 0.000 3.079 20 V HA 0.211 4.437 4.120 0.176 0.000 0.232 20 V C -0.071 176.090 176.094 0.112 0.000 1.594 20 V CA -0.274 62.120 62.300 0.157 0.000 1.153 20 V CB 2.310 34.208 31.823 0.124 0.000 1.049 20 V HN -0.258 8.060 8.190 0.213 0.000 0.448 21 R N -0.042 120.516 120.500 0.096 0.000 2.572 21 R HA 0.289 4.801 4.340 0.051 -0.141 0.273 21 R C -2.893 173.436 176.300 0.048 0.000 1.168 21 R CA 0.032 56.167 56.100 0.057 0.000 1.021 21 R CB 3.462 33.784 30.300 0.036 0.000 1.249 21 R HN -0.534 7.803 8.270 0.112 0.000 0.423 22 N N 6.785 125.515 118.700 0.050 0.000 2.827 22 N HA 0.583 5.585 4.740 0.036 -0.240 0.240 22 N C -1.409 174.121 175.510 0.034 0.000 1.352 22 N CA 0.048 53.128 53.050 0.051 0.000 0.760 22 N CB 1.763 40.305 38.487 0.092 0.000 1.426 22 N HN -0.026 8.381 8.380 0.045 0.000 0.561 23 T N 0.619 115.179 114.554 0.010 0.000 2.637 23 T HA 0.446 4.776 4.350 -0.033 0.000 0.303 23 T C -1.706 172.957 174.700 -0.060 0.000 1.288 23 T CA -1.327 60.755 62.100 -0.031 0.000 1.040 23 T CB 2.000 70.846 68.868 -0.038 0.000 1.644 23 T HN -0.465 7.782 8.240 0.012 0.000 0.480 24 I N -3.711 116.767 120.570 -0.154 0.000 7.607 24 I HA -0.052 3.943 4.170 -0.292 0.000 0.300 24 I C -2.952 173.018 176.117 -0.244 0.000 1.843 24 I CA -0.225 60.953 61.300 -0.205 0.000 2.037 24 I CB -0.477 37.471 38.000 -0.087 0.000 3.682 24 I HN 0.192 8.283 8.210 -0.198 0.000 0.169 25 P HA 0.237 4.550 4.420 -0.178 0.000 0.348 25 P C -1.335 175.672 177.300 -0.488 0.000 1.286 25 P CA -0.793 62.099 63.100 -0.347 0.000 0.781 25 P CB 0.920 32.333 31.700 -0.478 0.000 1.688 26 L N -3.448 117.413 121.223 -0.603 0.000 2.418 26 L HA 0.244 3.035 4.340 -2.582 0.000 0.265 26 L C -0.494 175.987 176.870 -0.649 0.000 1.143 26 L CA 0.455 54.582 54.840 -1.188 0.000 0.809 26 L CB 0.804 42.379 42.059 -0.807 0.000 1.124 26 L HN -0.439 7.586 8.230 -0.342 0.000 0.456 27 R N 0.506 120.677 120.500 -0.548 0.000 5.666 27 R HA 0.047 4.303 4.340 -0.141 0.000 0.063 27 R C -0.662 175.652 176.300 0.023 0.000 0.750 27 R CA 0.453 56.461 56.100 -0.153 0.000 1.178 27 R CB 0.794 31.022 30.300 -0.121 0.000 1.190 27 R HN 0.051 7.814 8.270 -0.846 0.000 0.397 28 R N 1.630 122.212 120.500 0.137 0.000 2.239 28 R HA 0.198 4.566 4.340 0.048 0.000 0.332 28 R C 0.886 177.245 176.300 0.098 0.000 0.988 28 R CA -1.662 54.483 56.100 0.075 0.000 0.859 28 R CB -0.118 30.136 30.300 -0.077 0.000 1.148 28 R HN 0.147 8.509 8.270 0.153 0.000 0.482 29 E N 6.208 126.453 120.200 0.074 0.000 2.209 29 E HA -0.335 3.906 4.350 -0.182 0.000 0.196 29 E C 0.209 176.650 176.600 -0.265 0.000 0.993 29 E CA 2.520 58.867 56.400 -0.089 0.000 0.819 29 E CB -0.337 29.370 29.700 0.013 0.000 0.745 29 E HN 0.753 9.167 8.360 0.090 0.000 0.477 30 E N -2.121 117.998 120.200 -0.135 0.000 2.423 30 E HA 0.076 4.397 4.350 -0.049 0.000 0.198 30 E C 0.444 176.992 176.600 -0.088 0.000 1.038 30 E CA -0.738 55.619 56.400 -0.072 0.000 1.011 30 E CB -0.674 29.041 29.700 0.025 0.000 1.118 30 E HN 0.085 8.375 8.360 -0.066 0.030 0.451 31 I N 1.487 121.884 120.570 -0.289 0.000 2.916 31 I HA -0.289 3.797 4.170 -0.139 0.000 0.267 31 I C 0.374 176.438 176.117 -0.088 0.000 1.263 31 I CA 0.512 61.666 61.300 -0.244 0.000 1.471 31 I CB -0.197 37.587 38.000 -0.361 0.000 1.089 31 I HN -0.204 7.565 8.210 -0.439 0.177 0.468 32 F N -0.957 118.975 119.950 -0.031 0.000 2.373 32 F HA -0.304 4.212 4.527 -0.019 0.000 0.300 32 F C 1.599 177.435 175.800 0.061 0.000 1.080 32 F CA 1.942 59.937 58.000 -0.009 0.000 1.417 32 F CB -0.946 38.023 39.000 -0.051 0.000 1.070 32 F HN 0.005 8.013 8.300 -0.377 0.066 0.546 33 N N -1.580 117.283 118.700 0.271 0.000 2.494 33 N HA -0.189 4.641 4.740 0.150 0.000 0.182 33 N C 0.413 176.038 175.510 0.192 0.000 1.076 33 N CA 0.980 54.151 53.050 0.203 0.000 0.908 33 N CB 0.089 38.678 38.487 0.170 0.000 0.967 33 N HN -0.645 7.821 8.380 0.242 0.060 0.449 34 F N -1.385 118.588 119.950 0.039 0.000 2.725 34 F HA -0.089 4.452 4.527 0.024 0.000 0.303 34 F C -0.411 175.411 175.800 0.036 0.000 1.167 34 F CA 0.502 58.518 58.000 0.028 0.000 1.403 34 F CB -0.041 38.968 39.000 0.014 0.000 1.077 34 F HN -0.221 8.172 8.300 0.467 0.187 0.537 35 M N -1.977 117.719 119.600 0.159 0.000 2.522 35 M HA -0.010 4.513 4.480 0.072 0.000 0.171 35 M C -1.818 174.528 176.300 0.077 0.000 0.944 35 M CA 0.479 55.843 55.300 0.107 0.000 0.844 35 M CB 2.479 35.158 32.600 0.131 0.000 2.871 35 M HN -0.775 7.493 8.290 0.161 0.118 0.391 36 D N 5.259 125.681 120.400 0.038 0.000 2.619 36 D HA 0.093 4.750 4.640 0.028 0.000 0.224 36 D C -0.178 176.129 176.300 0.013 0.000 1.133 36 D CA 0.838 54.851 54.000 0.021 0.000 1.017 36 D CB -0.852 39.951 40.800 0.005 0.000 1.077 36 D HN 0.196 8.580 8.370 0.023 0.000 0.503 37 G N 2.275 111.084 108.800 0.015 0.000 3.989 37 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.183 37 G HA3 -0.203 3.763 3.960 0.009 0.000 0.183 37 G C -0.088 174.815 174.900 0.005 0.000 0.892 37 G CA 0.174 45.278 45.100 0.007 0.000 0.914 37 G HN -0.291 7.971 8.290 0.024 0.042 0.347 38 E N -0.107 120.105 120.200 0.020 0.000 3.753 38 E HA -0.044 4.310 4.350 0.007 0.000 0.554 38 E C -0.310 176.294 176.600 0.007 0.000 0.301 38 E CA 0.247 56.659 56.400 0.020 0.000 3.317 38 E CB 0.862 30.585 29.700 0.039 0.000 2.350 38 E HN -0.270 8.110 8.360 0.034 0.000 0.382 39 V N -2.234 117.703 119.914 0.038 0.000 6.548 39 V HA -0.217 3.967 4.120 0.106 0.000 0.355 39 V C -1.023 175.030 176.094 -0.069 0.000 0.393 39 V CA 0.973 63.259 62.300 -0.023 0.000 0.714 39 V CB -1.833 29.870 31.823 -0.199 0.000 0.276 39 V HN 0.345 8.580 8.190 0.074 0.000 1.300 40 V N -4.721 115.204 119.914 0.018 0.000 5.811 40 V HA 0.151 4.279 4.120 0.013 0.000 0.099 40 V C 0.138 176.291 176.094 0.099 0.000 1.053 40 V CA -0.435 61.883 62.300 0.029 0.000 1.006 40 V CB 0.568 32.389 31.823 -0.002 0.000 1.481 40 V HN -0.425 7.797 8.190 0.055 0.000 0.656 41 S N -0.657 115.065 115.700 0.035 0.000 2.857 41 S HA -0.281 4.140 4.470 -0.083 0.000 0.268 41 S C -1.274 173.279 174.600 -0.079 0.000 1.297 41 S CA 1.090 59.259 58.200 -0.051 0.000 1.280 41 S CB -0.376 62.791 63.200 -0.055 0.000 1.562 41 S HN 0.240 8.558 8.310 0.013 0.000 0.661 42 N N -1.375 117.340 118.700 0.024 0.000 2.688 42 N HA -0.193 4.574 4.740 0.046 0.000 0.261 42 N C -2.416 173.155 175.510 0.102 0.000 1.116 42 N CA 0.261 53.334 53.050 0.039 0.000 0.689 42 N CB -0.333 38.162 38.487 0.015 0.000 0.882 42 N HN -0.061 8.268 8.380 0.042 0.077 0.554 43 P HA -0.259 4.429 4.420 0.447 0.000 0.218 43 P C -0.322 177.080 177.300 0.171 0.000 1.146 43 P CA 1.447 64.697 63.100 0.249 0.000 0.813 43 P CB 0.228 32.009 31.700 0.135 0.000 0.778 44 E N -2.137 118.126 120.200 0.106 0.000 2.406 44 E HA -0.254 4.138 4.350 0.071 0.000 0.258 44 E C 0.350 177.000 176.600 0.084 0.000 1.043 44 E CA 1.724 58.170 56.400 0.077 0.000 0.929 44 E CB -0.474 29.257 29.700 0.051 0.000 0.969 44 E HN -0.151 8.216 8.360 0.090 0.048 0.462 45 D N 2.874 123.323 120.400 0.082 0.000 4.578 45 D HA -0.566 4.119 4.640 0.075 0.000 0.244 45 D C 1.609 177.970 176.300 0.101 0.000 0.702 45 D CA 3.620 57.667 54.000 0.078 0.000 1.778 45 D CB -0.562 40.271 40.800 0.056 0.000 1.050 45 D HN 0.276 8.691 8.370 0.075 0.000 0.397 46 E N -0.199 120.053 120.200 0.087 0.000 2.253 46 E HA -0.403 3.995 4.350 0.079 0.000 0.202 46 E C 1.086 177.768 176.600 0.137 0.000 1.014 46 E CA 2.558 59.009 56.400 0.086 0.000 0.823 46 E CB -0.469 29.262 29.700 0.052 0.000 0.736 46 E HN 0.216 8.593 8.360 0.069 0.025 0.478 47 H N -2.000 117.123 119.070 0.088 0.000 2.406 47 H HA 0.144 4.764 4.556 0.108 0.000 0.304 47 H C 1.633 177.014 175.328 0.088 0.000 1.042 47 H CA 1.436 57.540 56.048 0.092 0.000 1.360 47 H CB 1.677 31.487 29.762 0.080 0.000 1.448 47 H HN -0.693 7.666 8.280 0.214 0.050 0.553 48 L N -0.579 120.765 121.223 0.201 0.000 2.017 48 L HA -0.276 4.123 4.340 0.098 0.000 0.208 48 L C 1.791 178.731 176.870 0.118 0.000 1.073 48 L CA 4.075 58.987 54.840 0.121 0.000 0.745 48 L CB -1.023 41.089 42.059 0.088 0.000 0.894 48 L HN -0.591 7.759 8.230 0.201 0.000 0.432 49 K N -1.560 118.909 120.400 0.116 0.000 2.032 49 K HA -0.351 4.020 4.320 0.085 0.000 0.209 49 K C 2.425 179.093 176.600 0.115 0.000 1.048 49 K CA 3.389 59.736 56.287 0.100 0.000 0.927 49 K CB -0.535 32.017 32.500 0.086 0.000 0.712 49 K HN 0.117 8.333 8.250 0.119 0.106 0.441 50 V N -1.668 118.334 119.914 0.147 0.000 2.379 50 V HA -0.349 3.850 4.120 0.132 0.000 0.245 50 V C 0.740 176.928 176.094 0.156 0.000 1.044 50 V CA 2.811 65.206 62.300 0.158 0.000 1.036 50 V CB -0.107 31.836 31.823 0.200 0.000 0.664 50 V HN -0.524 7.765 8.190 0.166 0.000 0.453 51 A N 0.088 123.009 122.820 0.168 0.000 1.859 51 A HA -0.461 3.953 4.320 0.157 0.000 0.217 51 A C 1.732 179.397 177.584 0.135 0.000 1.198 51 A CA 3.653 55.780 52.037 0.150 0.000 0.629 51 A CB -1.178 17.896 19.000 0.124 0.000 0.830 51 A HN 0.327 8.483 8.150 0.189 0.107 0.446 52 E N -2.025 118.247 120.200 0.120 0.000 2.160 52 E HA -0.358 4.064 4.350 0.120 0.000 0.195 52 E C 2.644 179.308 176.600 0.107 0.000 0.991 52 E CA 2.829 59.295 56.400 0.109 0.000 0.810 52 E CB 0.037 29.791 29.700 0.089 0.000 0.742 52 E HN -0.573 7.856 8.360 0.115 0.000 0.466 53 I N -0.400 120.233 120.570 0.105 0.000 2.202 53 I HA -0.487 3.741 4.170 0.097 0.000 0.242 53 I C 1.736 177.915 176.117 0.105 0.000 1.091 53 I CA 3.908 65.270 61.300 0.103 0.000 1.368 53 I CB 0.057 38.119 38.000 0.103 0.000 1.058 53 I HN -0.867 7.289 8.210 0.110 0.120 0.410 54 I N -0.028 120.602 120.570 0.101 0.000 2.099 54 I HA -0.574 3.654 4.170 0.097 0.000 0.239 54 I C 2.286 178.444 176.117 0.069 0.000 1.066 54 I CA 4.412 65.761 61.300 0.081 0.000 1.324 54 I CB -0.326 37.702 38.000 0.048 0.000 1.037 54 I HN 0.176 8.451 8.210 0.108 0.000 0.401 55 L N -1.839 119.412 121.223 0.046 0.000 2.187 55 L HA -0.418 3.863 4.340 -0.098 0.000 0.213 55 L C 1.686 178.649 176.870 0.156 0.000 1.100 55 L CA 3.056 57.923 54.840 0.045 0.000 0.765 55 L CB -0.777 41.356 42.059 0.124 0.000 0.904 55 L HN -0.233 8.033 8.230 0.061 0.000 0.437 56 K N -0.389 120.095 120.400 0.139 0.000 1.969 56 K HA -0.354 4.058 4.320 0.154 0.000 0.216 56 K C 2.498 179.162 176.600 0.107 0.000 1.048 56 K CA 3.596 59.962 56.287 0.132 0.000 0.948 56 K CB -0.311 32.250 32.500 0.102 0.000 0.726 56 K HN -0.603 7.579 8.250 0.119 0.140 0.442 57 L N -4.025 117.255 121.223 0.095 0.000 2.261 57 L HA -0.294 4.049 4.340 0.004 0.000 0.216 57 L C 2.373 179.239 176.870 -0.007 0.000 1.114 57 L CA 2.934 57.811 54.840 0.062 0.000 0.777 57 L CB -0.727 41.424 42.059 0.153 0.000 0.910 57 L HN -0.740 7.556 8.230 0.110 0.000 0.440 58 Y N 1.932 122.167 120.300 -0.109 0.000 2.114 58 Y HA -0.421 4.006 4.550 -0.204 0.000 0.284 58 Y C 0.387 176.096 175.900 -0.319 0.000 1.143 58 Y CA 3.518 61.469 58.100 -0.248 0.000 1.135 58 Y CB 0.613 38.853 38.460 -0.367 0.000 0.980 58 Y HN -0.738 7.504 8.280 0.157 0.133 0.499 59 F N -4.066 115.999 119.950 0.191 0.000 2.843 59 F HA -0.053 4.532 4.527 0.096 0.000 0.290 59 F C -1.308 174.431 175.800 -0.101 0.000 1.221 59 F CA -1.145 56.893 58.000 0.064 0.000 1.413 59 F CB -1.278 37.755 39.000 0.054 0.000 1.019 59 F HN -0.766 7.684 8.300 0.250 0.000 0.512 60 A N -1.135 121.612 122.820 -0.123 0.000 2.046 60 A HA -0.358 3.553 4.320 -0.683 0.000 0.265 60 A C -0.386 177.080 177.584 -0.196 0.000 1.343 60 A CA 1.043 52.865 52.037 -0.359 0.000 0.749 60 A CB -1.954 16.833 19.000 -0.355 0.000 1.171 60 A HN -0.642 7.280 8.150 -0.191 0.113 0.316 61 E N -2.075 118.045 120.200 -0.134 0.000 3.042 61 E HA -0.010 4.298 4.350 -0.070 0.000 0.144 61 E C -1.100 175.496 176.600 -0.007 0.000 0.893 61 E CA -0.121 56.250 56.400 -0.049 0.000 1.422 61 E CB 1.387 31.091 29.700 0.007 0.000 0.997 61 E HN -0.282 7.990 8.360 -0.148 0.000 0.420 62 I N -1.421 119.142 120.570 -0.012 0.000 2.731 62 I HA -0.052 4.158 4.170 0.065 0.000 0.260 62 I C -0.630 175.540 176.117 0.088 0.000 1.138 62 I CA 0.094 61.432 61.300 0.063 0.000 1.461 62 I CB 0.752 38.820 38.000 0.113 0.000 1.128 62 I HN -0.340 7.815 8.210 -0.091 0.000 0.438 63 D N -1.980 118.477 120.400 0.095 0.000 10.877 63 D HA -0.256 4.450 4.640 0.109 0.000 0.363 63 D C -1.732 174.659 176.300 0.152 0.000 3.090 63 D CA 1.265 55.331 54.000 0.110 0.000 2.557 63 D CB 1.051 41.894 40.800 0.072 0.000 1.149 63 D HN -0.359 8.049 8.370 0.063 0.000 0.960 64 D N -2.119 118.376 120.400 0.158 0.000 4.556 64 D HA -0.364 4.399 4.640 0.205 0.000 0.303 64 D C -0.275 176.110 176.300 0.142 0.000 2.368 64 D CA 0.601 54.700 54.000 0.166 0.000 1.145 64 D CB 0.228 41.112 40.800 0.139 0.000 1.097 64 D HN -0.018 8.437 8.370 0.142 0.000 1.280 65 K N 0.685 121.149 120.400 0.107 0.000 2.057 65 K HA -0.210 4.138 4.320 0.046 0.000 0.206 65 K C 1.016 177.663 176.600 0.079 0.000 1.050 65 K CA 1.851 58.179 56.287 0.069 0.000 0.935 65 K CB 0.371 32.901 32.500 0.050 0.000 0.715 65 K HN 0.350 8.663 8.250 0.105 0.000 0.439 66 K N -4.607 115.851 120.400 0.096 0.000 3.575 66 K HA -0.291 4.092 4.320 0.105 0.000 0.272 66 K C -1.318 175.335 176.600 0.088 0.000 1.019 66 K CA 1.351 57.702 56.287 0.107 0.000 1.123 66 K CB -1.018 31.573 32.500 0.152 0.000 1.364 66 K HN -0.035 8.270 8.250 0.092 0.000 0.482 67 V N 0.498 120.453 119.914 0.069 0.000 2.357 67 V HA -0.250 3.920 4.120 0.082 0.000 0.239 67 V C -0.859 175.258 176.094 0.037 0.000 1.168 67 V CA 2.320 64.656 62.300 0.059 0.000 1.262 67 V CB -1.042 30.805 31.823 0.040 0.000 1.314 67 V HN -0.058 8.034 8.190 0.061 0.134 0.486 68 R N 5.104 125.632 120.500 0.046 0.000 4.290 68 R HA 0.004 4.346 4.340 0.004 0.000 0.036 68 R C 1.399 177.723 176.300 0.040 0.000 0.800 68 R CA 0.602 56.718 56.100 0.027 0.000 2.409 68 R CB 0.847 31.163 30.300 0.026 0.000 1.201 68 R HN 0.462 8.752 8.270 0.068 0.021 0.471 69 E N 0.579 120.813 120.200 0.057 0.000 2.267 69 E HA -0.242 4.140 4.350 0.053 0.000 0.197 69 E C 1.355 178.006 176.600 0.086 0.000 0.998 69 E CA 2.321 58.761 56.400 0.067 0.000 0.830 69 E CB -0.289 29.457 29.700 0.076 0.000 0.751 69 E HN 0.063 8.459 8.360 0.061 0.000 0.491 70 L N -7.436 113.847 121.223 0.099 0.000 2.610 70 L HA 0.042 4.464 4.340 0.136 0.000 0.232 70 L C -0.110 176.841 176.870 0.136 0.000 1.149 70 L CA 0.135 55.054 54.840 0.132 0.000 0.872 70 L CB 0.266 42.420 42.059 0.159 0.000 0.992 70 L HN -0.597 7.634 8.230 0.092 0.054 0.447 71 I N -5.112 115.507 120.570 0.082 0.000 8.905 71 I HA -0.459 3.713 4.170 0.004 0.000 0.126 71 I C -0.746 175.388 176.117 0.029 0.000 1.862 71 I CA 1.053 62.382 61.300 0.049 0.000 2.041 71 I CB -1.038 37.012 38.000 0.084 0.000 3.915 71 I HN -0.119 7.935 8.210 0.062 0.193 0.170 72 S N 5.227 120.891 115.700 -0.059 0.000 2.488 72 S HA 0.051 4.314 4.470 -0.346 0.000 0.278 72 S C -0.177 174.353 174.600 -0.116 0.000 1.259 72 S CA 0.040 58.123 58.200 -0.195 0.000 1.061 72 S CB 0.560 63.649 63.200 -0.186 0.000 0.910 72 S HN 0.246 8.521 8.310 -0.059 0.000 0.491 73 Y N 1.560 121.889 120.300 0.048 0.000 2.301 73 Y HA 0.268 4.956 4.550 0.071 -0.096 0.325 73 Y C -0.204 175.724 175.900 0.046 0.000 1.203 73 Y CA -1.790 56.344 58.100 0.057 0.000 1.255 73 Y CB 1.129 39.624 38.460 0.058 0.000 1.232 73 Y HN 0.030 7.697 8.280 -1.022 0.000 0.501 74 K N 2.091 122.626 120.400 0.223 0.000 2.468 74 K HA 0.318 4.724 4.320 0.143 0.000 0.252 74 K C -1.006 175.676 176.600 0.138 0.000 0.932 74 K CA -1.397 54.977 56.287 0.145 0.000 0.794 74 K CB 2.911 35.459 32.500 0.079 0.000 1.241 74 K HN 0.114 8.504 8.250 0.233 0.000 0.428 75 L N 1.412 122.706 121.223 0.118 0.000 7.272 75 L HA -0.435 3.949 4.340 0.073 0.000 0.167 75 L C -0.608 176.311 176.870 0.082 0.000 1.192 75 L CA 0.933 55.823 54.840 0.084 0.000 1.417 75 L CB -0.834 41.261 42.059 0.061 0.000 2.687 75 L HN 0.309 8.611 8.230 0.119 0.000 1.105 76 E N -1.837 118.395 120.200 0.052 0.000 6.582 76 E HA -0.226 4.141 4.350 0.028 0.000 0.193 76 E C -1.945 174.671 176.600 0.027 0.000 1.234 76 E CA 0.689 57.112 56.400 0.038 0.000 1.476 76 E CB -0.095 29.632 29.700 0.045 0.000 0.955 76 E HN 0.099 8.484 8.360 0.042 0.000 0.300 77 V N -1.426 118.498 119.914 0.016 0.000 2.789 77 V HA 0.418 4.551 4.120 0.022 0.000 0.300 77 V C -2.366 173.730 176.094 0.004 0.000 1.184 77 V CA -2.694 59.616 62.300 0.017 0.000 0.930 77 V CB 2.469 34.308 31.823 0.027 0.000 1.041 77 V HN -0.296 7.900 8.190 0.010 0.000 0.430 78 P HA 0.195 4.614 4.420 -0.001 0.000 0.231 78 P C -0.783 176.526 177.300 0.015 0.000 1.811 78 P CA -0.444 62.664 63.100 0.012 0.000 1.051 78 P CB -1.176 30.537 31.700 0.022 0.000 1.951 79 E N -3.844 116.333 120.200 -0.038 0.000 4.153 79 E HA -0.411 3.832 4.350 -0.179 0.000 0.376 79 E C -1.701 174.791 176.600 -0.180 0.000 0.598 79 E CA 1.876 58.215 56.400 -0.102 0.000 1.343 79 E CB -1.157 28.536 29.700 -0.012 0.000 1.793 79 E HN 0.138 8.417 8.360 -0.055 0.048 0.392 80 F N -4.222 115.730 119.950 0.004 0.000 2.804 80 F HA 0.037 4.570 4.527 0.011 0.000 0.320 80 F C -1.691 174.114 175.800 0.008 0.000 1.135 80 F CA -0.147 57.858 58.000 0.009 0.000 0.947 80 F CB 2.363 41.369 39.000 0.010 0.000 1.260 80 F HN -0.854 7.384 8.300 0.084 0.113 0.447 81 T N -0.263 114.482 114.554 0.318 0.000 3.414 81 T HA -0.012 4.407 4.350 0.115 0.000 0.271 81 T C 0.392 175.167 174.700 0.125 0.000 0.866 81 T CA 0.855 63.044 62.100 0.148 0.000 0.784 81 T CB 0.430 69.345 68.868 0.079 0.000 1.231 81 T HN 0.062 8.587 8.240 0.475 0.000 0.797 82 K N 2.027 122.537 120.400 0.182 0.000 2.026 82 K HA -0.275 4.122 4.320 0.129 0.000 0.208 82 K C 1.653 178.305 176.600 0.086 0.000 1.048 82 K CA 3.727 60.099 56.287 0.141 0.000 0.929 82 K CB -0.385 32.215 32.500 0.167 0.000 0.713 82 K HN 0.097 8.508 8.250 0.269 0.000 0.439 83 K N -1.397 119.034 120.400 0.051 0.000 2.009 83 K HA -0.232 4.318 4.320 -0.009 -0.236 0.210 83 K C 2.188 178.779 176.600 -0.015 0.000 1.049 83 K CA 3.554 59.827 56.287 -0.022 0.000 0.929 83 K CB -0.802 31.617 32.500 -0.135 0.000 0.714 83 K HN 0.041 8.341 8.250 0.084 0.000 0.440 84 V N -3.673 116.235 119.914 -0.011 0.000 2.324 84 V HA -0.399 3.703 4.120 -0.030 0.000 0.250 84 V C 1.982 178.073 176.094 -0.004 0.000 1.060 84 V CA 3.254 65.546 62.300 -0.013 0.000 1.042 84 V CB -0.942 30.881 31.823 -0.001 0.000 0.650 84 V HN -0.322 7.864 8.190 -0.006 0.000 0.450 85 L N -0.640 120.595 121.223 0.020 0.000 2.043 85 L HA -0.412 3.942 4.340 0.024 0.000 0.212 85 L C 1.676 178.573 176.870 0.045 0.000 1.075 85 L CA 3.242 58.109 54.840 0.044 0.000 0.752 85 L CB -0.885 41.235 42.059 0.101 0.000 0.891 85 L HN 0.013 8.255 8.230 0.032 0.007 0.432 86 D N -2.109 118.310 120.400 0.033 0.000 2.265 86 D HA -0.270 4.387 4.640 0.030 0.000 0.208 86 D C 1.705 178.005 176.300 -0.000 0.000 0.977 86 D CA 2.920 56.931 54.000 0.019 0.000 0.871 86 D CB -0.395 40.412 40.800 0.011 0.000 0.925 86 D HN -0.381 7.896 8.370 0.032 0.112 0.485 87 I N -0.423 120.140 120.570 -0.012 0.000 2.202 87 I HA -0.329 3.821 4.170 -0.032 0.000 0.242 87 I C 1.281 177.378 176.117 -0.033 0.000 1.091 87 I CA 2.815 64.097 61.300 -0.030 0.000 1.368 87 I CB 0.414 38.385 38.000 -0.048 0.000 1.058 87 I HN -0.062 7.942 8.210 -0.009 0.200 0.410 88 V N -0.386 119.514 119.914 -0.023 0.000 2.392 88 V HA -0.498 3.588 4.120 -0.058 0.000 0.249 88 V C 0.870 176.944 176.094 -0.033 0.000 1.059 88 V CA 3.020 65.301 62.300 -0.032 0.000 1.051 88 V CB -0.223 31.599 31.823 -0.003 0.000 0.658 88 V HN -0.729 7.454 8.190 -0.012 0.000 0.455 89 K N -4.713 115.683 120.400 -0.007 0.000 2.286 89 K HA -0.295 4.023 4.320 -0.003 0.000 0.203 89 K C 0.411 176.998 176.600 -0.023 0.000 1.045 89 K CA 2.395 58.678 56.287 -0.006 0.000 0.935 89 K CB -0.307 32.198 32.500 0.008 0.000 0.737 89 K HN -0.765 7.476 8.250 0.007 0.013 0.460 90 D N -3.539 116.841 120.400 -0.032 0.000 2.943 90 D HA 0.110 4.732 4.640 -0.029 0.000 0.282 90 D C 0.774 177.040 176.300 -0.056 0.000 1.148 90 D CA 0.990 54.969 54.000 -0.036 0.000 1.006 90 D CB 2.558 43.340 40.800 -0.028 0.000 1.168 90 D HN -0.557 7.623 8.370 -0.032 0.171 0.450 91 I N -1.487 119.043 120.570 -0.066 0.000 2.634 91 I HA -0.023 4.104 4.170 -0.071 0.000 0.284 91 I C -0.910 175.120 176.117 -0.145 0.000 1.124 91 I CA 0.475 61.724 61.300 -0.084 0.000 1.417 91 I CB 0.245 38.201 38.000 -0.073 0.000 1.396 91 I HN -0.257 7.918 8.210 -0.057 0.000 0.571 92 E N 2.967 123.061 120.200 -0.177 0.000 2.475 92 E HA 0.226 4.278 4.350 -0.497 0.000 0.221 92 E C -0.676 175.743 176.600 -0.301 0.000 0.793 92 E CA -1.834 54.346 56.400 -0.366 0.000 0.922 92 E CB 3.103 32.605 29.700 -0.331 0.000 1.778 92 E HN -0.156 8.133 8.360 -0.119 0.000 0.392 93 F N -0.666 119.268 119.950 -0.026 0.000 2.556 93 F HA -0.131 4.366 4.527 -0.049 0.000 0.344 93 F C 0.611 176.391 175.800 -0.032 0.000 1.255 93 F CA 1.242 59.219 58.000 -0.039 0.000 1.091 93 F CB -2.094 36.880 39.000 -0.043 0.000 1.325 93 F HN 0.431 8.277 8.300 -0.757 0.000 0.627 94 G N 2.254 111.114 108.800 0.100 0.000 3.743 94 G HA2 -0.128 3.867 3.960 0.058 0.000 0.220 94 G HA3 -0.128 3.861 3.960 0.047 0.000 0.220 94 G C -0.792 174.120 174.900 0.021 0.000 0.914 94 G CA -0.075 45.057 45.100 0.054 0.000 0.851 94 G HN -0.220 8.118 8.290 0.081 0.000 0.573 95 K N 3.093 123.494 120.400 0.003 0.000 2.118 95 K HA 0.423 4.738 4.320 -0.008 0.000 0.254 95 K C -1.856 174.736 176.600 -0.013 0.000 0.961 95 K CA -1.116 55.164 56.287 -0.012 0.000 0.876 95 K CB 1.897 34.379 32.500 -0.029 0.000 1.077 95 K HN -0.585 7.663 8.250 -0.002 0.000 0.440 96 T N 0.763 115.305 114.554 -0.020 0.000 3.483 96 T HA 0.162 4.492 4.350 -0.033 0.000 0.329 96 T C -1.643 173.034 174.700 -0.038 0.000 1.014 96 T CA -0.073 62.011 62.100 -0.027 0.000 1.056 96 T CB 1.450 70.310 68.868 -0.013 0.000 1.090 96 T HN -0.073 8.156 8.240 -0.020 0.000 0.460 97 L N 2.032 123.217 121.223 -0.063 0.000 2.654 97 L HA 0.678 4.992 4.340 -0.044 0.000 0.257 97 L C -1.743 175.061 176.870 -0.110 0.000 1.093 97 L CA -2.547 52.253 54.840 -0.066 0.000 0.903 97 L CB 1.893 43.917 42.059 -0.059 0.000 1.520 97 L HN 0.324 8.394 8.230 -0.080 0.112 0.402 98 T N -5.790 108.714 114.554 -0.084 0.000 2.902 98 T HA 0.361 4.837 4.350 -0.170 -0.228 0.287 98 T C 1.013 175.624 174.700 -0.149 0.000 1.048 98 T CA -1.314 60.731 62.100 -0.092 0.000 0.941 98 T CB 2.494 71.388 68.868 0.043 0.000 1.432 98 T HN -0.416 7.795 8.240 -0.048 0.000 0.586 99 Y N -0.466 119.818 120.300 -0.026 0.000 2.286 99 Y HA -0.164 4.364 4.550 -0.037 0.000 0.293 99 Y C 2.325 178.202 175.900 -0.037 0.000 1.124 99 Y CA 3.708 61.787 58.100 -0.034 0.000 1.178 99 Y CB -0.367 38.071 38.460 -0.036 0.000 1.010 99 Y HN -0.042 8.450 8.280 0.352 0.000 0.536 100 G N -0.508 108.372 108.800 0.133 0.000 2.586 100 G HA2 -0.519 3.472 3.960 0.052 0.000 0.218 100 G HA3 -0.519 3.468 3.960 0.046 0.000 0.218 100 G C 1.187 176.100 174.900 0.022 0.000 1.216 100 G CA 2.156 47.291 45.100 0.058 0.000 0.786 100 G HN -0.178 8.212 8.290 0.167 0.000 0.583 101 D N 0.675 121.079 120.400 0.007 0.000 2.182 101 D HA -0.227 4.408 4.640 -0.008 0.000 0.201 101 D C 2.492 178.780 176.300 -0.020 0.000 0.986 101 D CA 3.333 57.327 54.000 -0.010 0.000 0.847 101 D CB 0.099 40.889 40.800 -0.018 0.000 0.942 101 D HN -0.282 8.095 8.370 0.011 0.000 0.467 102 I N -0.821 119.734 120.570 -0.025 0.000 2.141 102 I HA -0.411 3.733 4.170 -0.043 0.000 0.236 102 I C 1.437 177.533 176.117 -0.034 0.000 1.071 102 I CA 2.744 64.022 61.300 -0.038 0.000 1.345 102 I CB -0.106 37.860 38.000 -0.057 0.000 1.066 102 I HN -1.015 7.066 8.210 -0.019 0.116 0.406 103 A N -1.255 121.553 122.820 -0.021 0.000 1.873 103 A HA -0.377 3.893 4.320 -0.083 0.000 0.218 103 A C 2.183 179.736 177.584 -0.051 0.000 1.193 103 A CA 3.350 55.357 52.037 -0.049 0.000 0.629 103 A CB -0.998 17.981 19.000 -0.035 0.000 0.826 103 A HN 0.259 8.414 8.150 0.009 0.000 0.447 104 K N -2.990 117.392 120.400 -0.029 0.000 2.211 104 K HA -0.237 4.065 4.320 -0.029 0.000 0.204 104 K C 1.366 177.949 176.600 -0.027 0.000 1.047 104 K CA 2.232 58.504 56.287 -0.026 0.000 0.935 104 K CB -0.484 32.008 32.500 -0.015 0.000 0.728 104 K HN -0.296 7.945 8.250 -0.016 0.000 0.452 105 K N -2.301 118.082 120.400 -0.030 0.000 2.148 105 K HA -0.201 4.106 4.320 -0.022 0.000 0.204 105 K C 1.441 178.022 176.600 -0.031 0.000 1.050 105 K CA 2.236 58.506 56.287 -0.028 0.000 0.942 105 K CB 0.098 32.581 32.500 -0.029 0.000 0.724 105 K HN -0.477 7.585 8.250 -0.031 0.169 0.446 106 L N -3.158 118.039 121.223 -0.044 0.000 2.255 106 L HA -0.041 4.278 4.340 -0.034 0.000 0.196 106 L C 1.026 177.869 176.870 -0.046 0.000 1.202 106 L CA 1.594 56.405 54.840 -0.048 0.000 0.819 106 L CB 0.977 42.993 42.059 -0.072 0.000 1.006 106 L HN -0.592 7.486 8.230 -0.053 0.120 0.480 107 N N -6.402 112.257 118.700 -0.068 0.000 2.706 107 N HA 0.028 4.745 4.740 -0.038 0.000 0.219 107 N C -1.671 173.792 175.510 -0.078 0.000 1.336 107 N CA 0.553 53.571 53.050 -0.054 0.000 1.663 107 N CB 1.045 39.514 38.487 -0.031 0.000 1.373 107 N HN -0.129 8.192 8.380 -0.097 0.000 0.619 108 T N -1.149 113.343 114.554 -0.103 0.000 2.570 108 T HA 0.277 4.575 4.350 -0.087 0.000 0.239 108 T C -2.208 172.445 174.700 -0.078 0.000 0.829 108 T CA -1.335 60.692 62.100 -0.122 0.000 1.264 108 T CB 1.515 70.220 68.868 -0.271 0.000 1.546 108 T HN 0.004 8.188 8.240 -0.094 0.000 0.465 109 S N -2.031 113.622 115.700 -0.078 0.000 2.607 109 S HA 0.478 4.930 4.470 -0.029 0.000 0.273 109 S C -1.878 172.705 174.600 -0.029 0.000 1.148 109 S CA -1.862 56.314 58.200 -0.040 0.000 0.833 109 S CB 2.059 65.242 63.200 -0.029 0.000 1.130 109 S HN -0.133 8.110 8.310 -0.111 0.000 0.470 110 P HA 0.025 4.515 4.420 0.117 0.000 0.231 110 P C 0.525 177.762 177.300 -0.105 0.000 1.158 110 P CA 1.535 64.648 63.100 0.022 0.000 0.763 110 P CB 0.469 32.205 31.700 0.060 0.000 0.805 111 R N -1.341 119.110 120.500 -0.082 0.000 2.055 111 R HA -0.188 4.064 4.340 -0.147 0.000 0.228 111 R C 1.801 178.057 176.300 -0.075 0.000 1.143 111 R CA 3.126 59.168 56.100 -0.098 0.000 0.945 111 R CB -0.819 29.447 30.300 -0.057 0.000 0.841 111 R HN 0.136 8.301 8.270 -0.052 0.074 0.429 112 A N -1.293 121.513 122.820 -0.024 0.000 1.930 112 A HA -0.189 4.170 4.320 0.065 0.000 0.217 112 A C 2.076 179.683 177.584 0.037 0.000 1.175 112 A CA 2.642 54.705 52.037 0.044 0.000 0.627 112 A CB -0.666 18.396 19.000 0.103 0.000 0.815 112 A HN -0.259 7.874 8.150 -0.028 0.000 0.443 113 V N -3.340 116.568 119.914 -0.011 0.000 2.720 113 V HA -0.469 3.673 4.120 0.038 0.000 0.256 113 V C 1.257 177.413 176.094 0.104 0.000 1.082 113 V CA 3.751 66.084 62.300 0.054 0.000 1.101 113 V CB -0.725 31.159 31.823 0.103 0.000 0.693 113 V HN -0.447 7.721 8.190 -0.038 0.000 0.479 114 G N -0.631 108.110 108.800 -0.098 0.000 2.484 114 G HA2 -0.363 3.290 3.960 -0.512 0.000 0.215 114 G HA3 -0.363 3.340 3.960 -0.430 0.000 0.215 114 G C 0.935 175.797 174.900 -0.064 0.000 1.219 114 G CA 1.899 46.824 45.100 -0.291 0.000 0.791 114 G HN -0.898 7.159 8.290 -0.129 0.155 0.550 115 M N 1.488 121.061 119.600 -0.045 0.000 2.346 115 M HA -0.363 4.106 4.480 -0.019 0.000 0.263 115 M C 1.598 177.924 176.300 0.044 0.000 1.064 115 M CA 2.876 58.174 55.300 -0.003 0.000 1.083 115 M CB -0.052 32.548 32.600 0.000 0.000 1.399 115 M HN -0.685 7.567 8.290 -0.063 0.000 0.435 116 A N 0.407 123.275 122.820 0.080 0.000 1.836 116 A HA -0.121 4.399 4.320 0.104 -0.138 0.212 116 A C 1.866 179.492 177.584 0.071 0.000 1.243 116 A CA 2.594 54.691 52.037 0.100 0.000 0.620 116 A CB -0.519 18.558 19.000 0.127 0.000 0.889 116 A HN -0.678 7.367 8.150 0.077 0.152 0.463 117 L N -4.785 116.489 121.223 0.086 0.000 2.349 117 L HA -0.261 4.084 4.340 0.009 0.000 0.220 117 L C 2.430 179.327 176.870 0.044 0.000 1.130 117 L CA 2.278 57.147 54.840 0.047 0.000 0.791 117 L CB -1.420 40.664 42.059 0.041 0.000 0.918 117 L HN -0.577 7.725 8.230 0.120 0.000 0.444 118 K N 0.207 120.650 120.400 0.072 0.000 1.973 118 K HA -0.306 4.054 4.320 0.066 0.000 0.212 118 K C 1.064 177.689 176.600 0.041 0.000 1.047 118 K CA 3.322 59.644 56.287 0.057 0.000 0.937 118 K CB 0.043 32.566 32.500 0.040 0.000 0.721 118 K HN -0.502 7.738 8.250 0.087 0.063 0.440 119 R N -3.761 116.760 120.500 0.034 0.000 2.978 119 R HA 0.059 4.419 4.340 0.034 0.000 0.298 119 R C -1.035 175.273 176.300 0.013 0.000 1.296 119 R CA -1.028 55.089 56.100 0.028 0.000 1.181 119 R CB -0.319 29.997 30.300 0.026 0.000 1.348 119 R HN -0.737 7.554 8.270 0.034 0.000 0.585 120 N N 0.421 119.122 118.700 0.003 0.000 2.357 120 N HA -0.103 4.623 4.740 -0.024 0.000 0.257 120 N C -0.079 175.412 175.510 -0.031 0.000 1.250 120 N CA -1.634 51.401 53.050 -0.025 0.000 0.862 120 N CB -0.375 38.084 38.487 -0.046 0.000 1.066 120 N HN -0.884 7.312 8.380 0.008 0.189 0.468 121 P HA -0.157 4.258 4.420 -0.008 0.000 0.222 121 P C -1.593 175.687 177.300 -0.034 0.000 1.147 121 P CA 1.356 64.439 63.100 -0.028 0.000 0.790 121 P CB 0.377 32.064 31.700 -0.022 0.000 0.780 122 L N -5.258 115.919 121.223 -0.078 0.000 2.470 122 L HA 0.707 5.042 4.340 -0.007 0.000 0.253 122 L C -2.246 174.601 176.870 -0.038 0.000 1.163 122 L CA -3.431 51.377 54.840 -0.053 0.000 0.932 122 L CB 0.041 42.044 42.059 -0.092 0.000 1.213 122 L HN -0.527 7.592 8.230 -0.117 0.041 0.485 123 P HA 0.004 4.414 4.420 -0.017 0.000 0.222 123 P C 0.638 177.994 177.300 0.095 0.000 1.153 123 P CA 1.490 64.604 63.100 0.024 0.000 0.798 123 P CB 0.258 31.990 31.700 0.053 0.000 0.796 124 L N -2.461 118.822 121.223 0.101 0.000 2.821 124 L HA -0.080 4.352 4.340 0.154 0.000 0.239 124 L C -1.219 175.723 176.870 0.119 0.000 1.391 124 L CA -0.077 54.840 54.840 0.128 0.000 1.231 124 L CB -1.729 40.404 42.059 0.123 0.000 1.598 124 L HN -0.037 8.212 8.230 0.073 0.024 0.428 125 I N -7.356 113.283 120.570 0.115 0.000 5.475 125 I HA 0.044 4.288 4.170 0.124 0.000 0.363 125 I C -0.340 175.819 176.117 0.069 0.000 0.970 125 I CA 0.494 61.856 61.300 0.103 0.000 1.698 125 I CB 1.298 39.364 38.000 0.108 0.000 2.440 125 I HN -0.488 7.696 8.210 0.124 0.100 0.812 126 I N 2.922 123.512 120.570 0.034 0.000 2.496 126 I HA 0.179 4.341 4.170 -0.013 0.000 0.285 126 I C -1.551 174.590 176.117 0.040 0.000 1.080 126 I CA -2.799 58.498 61.300 -0.004 0.000 1.404 126 I CB -1.210 36.753 38.000 -0.062 0.000 1.403 126 I HN -0.783 7.443 8.210 0.026 0.000 0.539 127 P HA 0.190 4.710 4.420 0.166 0.000 0.269 127 P C 0.378 177.666 177.300 -0.020 0.000 1.601 127 P CA -0.158 62.972 63.100 0.049 0.000 0.831 127 P CB -2.219 29.467 31.700 -0.022 0.000 1.688 128 C N -2.802 116.431 119.300 -0.112 0.000 2.410 128 C HA -0.417 3.937 4.460 -0.177 0.000 0.281 128 C C 1.240 176.087 174.990 -0.240 0.000 1.318 128 C CA 3.127 62.017 59.018 -0.213 0.000 1.776 128 C CB -0.611 26.981 27.740 -0.247 0.000 1.942 128 C HN 0.008 8.052 8.230 -0.100 0.125 0.508 129 H N -0.511 118.517 119.070 -0.070 0.000 2.353 129 H HA -0.198 4.321 4.556 -0.062 0.000 0.300 129 H C 0.866 176.143 175.328 -0.086 0.000 1.090 129 H CA 2.740 58.746 56.048 -0.070 0.000 1.327 129 H CB -0.597 29.128 29.762 -0.063 0.000 1.383 129 H HN -0.237 7.870 8.280 -0.239 0.030 0.508 130 R N -1.478 119.044 120.500 0.036 0.000 2.823 130 R HA -0.058 4.271 4.340 -0.019 0.000 0.250 130 R C -1.118 175.097 176.300 -0.142 0.000 1.332 130 R CA 0.089 56.166 56.100 -0.037 0.000 1.259 130 R CB -0.896 29.387 30.300 -0.028 0.000 1.225 130 R HN -0.519 7.693 8.270 0.074 0.101 0.545 131 V N 0.332 120.109 119.914 -0.228 0.000 2.564 131 V HA 0.636 4.702 4.120 -0.430 -0.204 0.259 131 V C -1.832 173.985 176.094 -0.461 0.000 0.936 131 V CA -1.298 60.701 62.300 -0.502 0.000 0.867 131 V CB 1.175 32.505 31.823 -0.823 0.000 1.076 131 V HN -0.652 7.305 8.190 -0.166 0.134 0.476 132 V N 0.824 120.635 119.914 -0.172 0.000 3.234 132 V HA 0.297 4.475 4.120 0.097 0.000 0.317 132 V C -1.411 174.784 176.094 0.168 0.000 1.081 132 V CA -2.536 59.783 62.300 0.031 0.000 1.037 132 V CB 2.088 33.922 31.823 0.017 0.000 1.148 132 V HN -0.474 7.627 8.190 -0.149 0.000 0.453 133 A N -0.201 122.731 122.820 0.186 0.000 2.250 133 A HA 0.188 4.655 4.320 0.245 0.000 0.283 133 A C 0.803 178.439 177.584 0.087 0.000 1.206 133 A CA -0.124 52.009 52.037 0.160 0.000 0.840 133 A CB 0.918 19.973 19.000 0.091 0.000 1.220 133 A HN 0.072 8.307 8.150 0.142 0.000 0.505 134 K N -1.168 119.268 120.400 0.060 0.000 2.015 134 K HA -0.342 4.001 4.320 0.037 0.000 0.216 134 K C 1.053 177.668 176.600 0.026 0.000 1.052 134 K CA 2.689 58.997 56.287 0.036 0.000 0.937 134 K CB -0.374 32.139 32.500 0.022 0.000 0.719 134 K HN 0.301 8.585 8.250 0.055 0.000 0.446 135 N N -0.710 118.003 118.700 0.023 0.000 2.073 135 N HA -0.031 4.716 4.740 0.011 0.000 0.190 135 N C -0.320 175.199 175.510 0.015 0.000 1.075 135 N CA 1.461 54.520 53.050 0.015 0.000 0.866 135 N CB 0.467 38.961 38.487 0.011 0.000 1.051 135 N HN -0.012 8.383 8.380 0.024 0.000 0.437 136 S N -1.967 113.744 115.700 0.017 0.000 2.579 136 S HA -0.015 4.465 4.470 0.016 0.000 0.290 136 S C -1.727 172.882 174.600 0.015 0.000 1.123 136 S CA -0.305 57.903 58.200 0.013 0.000 0.894 136 S CB 1.728 64.928 63.200 0.001 0.000 1.095 136 S HN -0.358 7.963 8.310 0.020 0.000 0.450 137 L N 0.484 121.718 121.223 0.018 0.000 1.299 137 L HA -0.143 4.207 4.340 0.017 0.000 0.392 137 L C -0.574 176.323 176.870 0.044 0.000 1.003 137 L CA 1.258 56.109 54.840 0.018 0.000 1.227 137 L CB -0.298 41.756 42.059 -0.009 0.000 0.619 137 L HN 0.289 8.529 8.230 0.016 0.000 0.333 138 G N 2.855 111.696 108.800 0.069 0.000 2.919 138 G HA2 0.062 4.068 3.960 0.076 0.000 0.303 138 G HA3 0.062 4.095 3.960 0.121 0.000 0.303 138 G C -1.177 173.788 174.900 0.107 0.000 1.611 138 G CA -0.229 44.928 45.100 0.095 0.000 0.876 138 G HN 0.111 8.437 8.290 0.062 0.000 0.481 139 G N 1.613 110.470 108.800 0.095 0.000 2.660 139 G HA2 0.309 4.342 3.960 0.121 0.000 0.294 139 G HA3 0.309 4.302 3.960 0.056 0.000 0.294 139 G C -2.064 172.943 174.900 0.179 0.000 1.369 139 G CA -0.111 45.054 45.100 0.108 0.000 0.912 139 G HN -0.503 7.834 8.290 0.079 0.000 0.479 140 Y N 0.447 120.747 120.300 0.000 0.000 2.769 140 Y HA 0.208 4.756 4.550 -0.003 0.000 0.266 140 Y C 0.515 176.429 175.900 0.023 0.000 1.091 140 Y CA 0.235 58.337 58.100 0.004 0.000 1.272 140 Y CB 1.038 39.497 38.460 -0.001 0.000 1.469 140 Y HN 0.174 8.583 8.280 0.215 0.000 0.475 141 S N 0.925 116.735 115.700 0.185 0.000 2.473 141 S HA -0.059 4.478 4.470 0.112 0.000 0.312 141 S C -0.528 174.185 174.600 0.188 0.000 1.087 141 S CA 0.233 58.518 58.200 0.143 0.000 1.077 141 S CB -0.586 62.692 63.200 0.130 0.000 1.065 141 S HN -0.414 8.024 8.310 0.213 0.000 0.510 142 Y N 5.974 126.267 120.300 -0.013 0.000 2.557 142 Y HA -0.403 4.136 4.550 -0.018 0.000 0.028 142 Y C -1.802 174.096 175.900 -0.002 0.000 1.751 142 Y CA 1.294 59.388 58.100 -0.010 0.000 1.382 142 Y CB -0.094 38.365 38.460 -0.001 0.000 2.030 142 Y HN 0.058 8.421 8.280 0.139 0.000 0.262 143 G N 3.315 111.861 108.800 -0.424 0.000 2.320 143 G HA2 -0.157 3.577 3.960 -0.377 0.000 0.274 143 G HA3 -0.157 3.708 3.960 -0.159 0.000 0.274 143 G C -1.375 173.388 174.900 -0.230 0.000 1.324 143 G CA -0.485 44.435 45.100 -0.301 0.000 0.957 143 G HN -0.047 7.899 8.290 -0.573 0.000 0.481 144 L N -2.965 118.169 121.223 -0.148 0.000 3.639 144 L HA -0.560 3.717 4.340 -0.105 0.000 0.053 144 L C 1.034 177.793 176.870 -0.186 0.000 4.336 144 L CA 2.818 57.576 54.840 -0.137 0.000 0.628 144 L CB -0.793 41.191 42.059 -0.125 0.000 3.503 144 L HN 0.203 8.364 8.230 -0.114 0.000 0.874 145 D N -1.893 118.382 120.400 -0.208 0.000 2.084 145 D HA -0.272 4.143 4.640 -0.374 0.000 0.196 145 D C 1.867 178.019 176.300 -0.245 0.000 0.985 145 D CA 2.927 56.766 54.000 -0.268 0.000 0.826 145 D CB -0.419 40.292 40.800 -0.148 0.000 0.978 145 D HN 0.171 8.393 8.370 -0.191 0.033 0.456 146 K N -0.357 119.973 120.400 -0.117 0.000 2.001 146 K HA -0.324 4.175 4.320 0.298 0.000 0.208 146 K C 2.035 178.629 176.600 -0.011 0.000 1.048 146 K CA 3.498 59.805 56.287 0.034 0.000 0.932 146 K CB -0.234 32.218 32.500 -0.080 0.000 0.715 146 K HN -0.341 7.783 8.250 -0.211 0.000 0.437 147 K N -2.207 118.161 120.400 -0.054 0.000 2.211 147 K HA -0.308 4.126 4.320 0.189 0.000 0.204 147 K C 2.390 178.977 176.600 -0.022 0.000 1.047 147 K CA 3.181 59.493 56.287 0.042 0.000 0.935 147 K CB -0.489 32.023 32.500 0.020 0.000 0.728 147 K HN 0.251 8.425 8.250 -0.127 0.000 0.452 148 K N -0.412 119.920 120.400 -0.113 0.000 2.007 148 K HA -0.259 4.001 4.320 -0.101 0.000 0.206 148 K C 2.367 178.911 176.600 -0.093 0.000 1.047 148 K CA 3.123 59.313 56.287 -0.162 0.000 0.937 148 K CB -0.067 32.241 32.500 -0.319 0.000 0.718 148 K HN -0.490 7.444 8.250 -0.157 0.221 0.438 149 F N -0.396 119.541 119.950 -0.021 0.000 2.069 149 F HA -0.317 4.217 4.527 0.012 0.000 0.298 149 F C 2.351 178.124 175.800 -0.044 0.000 1.113 149 F CA 2.976 60.975 58.000 -0.002 0.000 1.214 149 F CB -0.412 38.618 39.000 0.049 0.000 0.978 149 F HN -0.400 7.764 8.300 -0.225 0.000 0.474 150 I N -2.430 118.182 120.570 0.071 0.000 2.454 150 I HA -0.461 3.638 4.170 -0.118 0.000 0.254 150 I C 2.089 178.150 176.117 -0.093 0.000 1.156 150 I CA 3.590 64.811 61.300 -0.133 0.000 1.433 150 I CB -0.469 37.272 38.000 -0.432 0.000 1.082 150 I HN 0.587 8.841 8.210 0.073 0.000 0.432 151 L N 0.367 121.568 121.223 -0.036 0.000 2.109 151 L HA -0.197 4.366 4.340 -0.020 -0.236 0.207 151 L C 2.486 179.359 176.870 0.005 0.000 1.086 151 L CA 3.220 58.051 54.840 -0.014 0.000 0.760 151 L CB -0.309 41.747 42.059 -0.006 0.000 0.910 151 L HN -0.536 7.542 8.230 -0.018 0.141 0.437 152 E N -1.362 118.855 120.200 0.029 0.000 2.122 152 E HA -0.147 4.218 4.350 0.025 0.000 0.190 152 E C 2.649 179.271 176.600 0.038 0.000 0.977 152 E CA 2.564 58.988 56.400 0.041 0.000 0.820 152 E CB -0.163 29.578 29.700 0.069 0.000 0.770 152 E HN -0.509 7.878 8.360 0.045 0.000 0.462 153 R N -1.262 119.266 120.500 0.046 0.000 2.083 153 R HA -0.251 4.108 4.340 0.032 0.000 0.237 153 R C 2.090 178.375 176.300 -0.025 0.000 1.137 153 R CA 2.654 58.767 56.100 0.022 0.000 0.951 153 R CB -0.405 29.917 30.300 0.036 0.000 0.851 153 R HN 0.280 8.592 8.270 0.070 0.000 0.434 154 E N -2.856 117.317 120.200 -0.044 0.000 2.038 154 E HA -0.363 3.922 4.350 -0.108 0.000 0.195 154 E C 1.119 177.721 176.600 0.003 0.000 1.000 154 E CA 2.686 59.063 56.400 -0.038 0.000 0.803 154 E CB -0.720 28.996 29.700 0.026 0.000 0.750 154 E HN -0.530 7.804 8.360 -0.043 0.000 0.448 155 R N -1.072 119.435 120.500 0.013 0.000 2.105 155 R HA -0.263 4.090 4.340 0.023 0.000 0.239 155 R C 1.043 177.347 176.300 0.007 0.000 1.135 155 R CA 1.897 58.006 56.100 0.015 0.000 0.967 155 R CB 0.344 30.652 30.300 0.014 0.000 0.861 155 R HN -0.729 7.548 8.270 0.011 0.000 0.442 156 L N -1.457 119.767 121.223 0.002 0.000 2.421 156 L HA 0.048 4.387 4.340 -0.001 0.000 0.263 156 L C -1.038 175.823 176.870 -0.016 0.000 1.122 156 L CA -0.149 54.690 54.840 -0.003 0.000 0.804 156 L CB 1.193 43.254 42.059 0.003 0.000 1.150 156 L HN -0.446 7.680 8.230 0.003 0.107 0.457 157 N N -0.156 118.534 118.700 -0.018 0.000 2.522 157 N HA -0.268 4.458 4.740 -0.024 0.000 0.281 157 N C -1.420 174.072 175.510 -0.030 0.000 1.267 157 N CA 0.899 53.932 53.050 -0.027 0.000 0.675 157 N CB -0.221 38.244 38.487 -0.037 0.000 0.890 157 N HN 0.173 8.545 8.380 -0.013 0.000 0.542 158 M N 1.572 121.158 119.600 -0.023 0.000 2.077 158 M HA -0.006 4.462 4.480 -0.021 0.000 0.348 158 M C -0.287 175.989 176.300 -0.039 0.000 1.252 158 M CA -0.238 55.048 55.300 -0.024 0.000 1.096 158 M CB 0.381 32.974 32.600 -0.013 0.000 1.568 158 M HN -0.207 8.071 8.290 -0.019 0.000 0.456 159 V N 7.529 127.407 119.914 -0.059 0.000 2.406 159 V HA 0.099 4.179 4.120 -0.067 0.000 0.272 159 V C -0.620 175.380 176.094 -0.158 0.000 1.043 159 V CA -0.005 62.240 62.300 -0.091 0.000 0.915 159 V CB 0.021 31.786 31.823 -0.096 0.000 0.988 159 V HN 0.351 8.509 8.190 -0.052 0.000 0.466 160 S N 7.072 122.692 115.700 -0.132 0.000 2.607 160 S HA 0.213 4.511 4.470 -0.287 0.000 0.303 160 S C -0.181 174.343 174.600 -0.126 0.000 1.086 160 S CA -0.645 57.462 58.200 -0.156 0.000 0.995 160 S CB 1.524 64.722 63.200 -0.002 0.000 1.084 160 S HN -0.006 8.259 8.310 -0.075 0.000 0.507 161 F N 0.832 120.832 119.950 0.083 0.000 2.435 161 F HA -0.022 4.542 4.527 0.062 0.000 0.316 161 F C 0.552 176.419 175.800 0.112 0.000 1.220 161 F CA -0.241 57.804 58.000 0.075 0.000 1.241 161 F CB 0.953 39.981 39.000 0.047 0.000 1.234 161 F HN -0.164 8.084 8.300 -0.087 0.000 0.569 162 K N -0.212 120.385 120.400 0.329 0.000 2.218 162 K HA 0.001 4.467 4.320 0.243 0.000 0.276 162 K C -0.281 176.470 176.600 0.252 0.000 1.022 162 K CA -0.376 56.057 56.287 0.243 0.000 0.946 162 K CB 0.445 33.042 32.500 0.163 0.000 1.000 162 K HN -0.054 8.410 8.250 0.357 0.000 0.468 163 F N 3.654 123.649 119.950 0.074 0.000 2.600 163 F HA -0.057 4.511 4.527 0.069 0.000 0.345 163 F C -0.428 175.397 175.800 0.041 0.000 1.271 163 F CA -0.240 57.796 58.000 0.060 0.000 1.138 163 F CB -0.592 38.439 39.000 0.052 0.000 1.449 163 F HN 0.285 8.832 8.300 0.411 0.000 0.645 164 N N 6.430 125.130 118.700 -0.000 0.000 2.707 164 N HA 0.090 4.849 4.740 0.032 0.000 0.235 164 N C -1.352 174.116 175.510 -0.070 0.000 1.028 164 N CA -0.276 52.767 53.050 -0.012 0.000 0.906 164 N CB 0.719 39.196 38.487 -0.017 0.000 1.131 164 N HN -0.076 8.257 8.380 -0.078 0.000 0.509 165 K N 5.223 125.598 120.400 -0.041 0.000 2.263 165 K HA 0.194 4.477 4.320 -0.061 0.000 0.272 165 K C -0.555 176.002 176.600 -0.072 0.000 1.033 165 K CA -0.522 55.745 56.287 -0.033 0.000 0.884 165 K CB 0.633 33.159 32.500 0.044 0.000 1.107 165 K HN 0.211 8.467 8.250 0.011 0.000 0.460 166 V N 4.514 124.374 119.914 -0.090 0.000 2.266 166 V HA 0.371 4.296 4.120 -0.326 0.000 0.271 166 V C -0.742 175.278 176.094 -0.122 0.000 1.032 166 V CA -0.881 61.310 62.300 -0.182 0.000 0.806 166 V CB -1.074 30.675 31.823 -0.124 0.000 1.052 166 V HN 0.366 8.523 8.190 -0.056 0.000 0.449 167 Y N 0.000 120.293 120.300 -0.012 0.000 2.660 167 Y HA 0.000 4.541 4.550 -0.015 0.000 0.201 167 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 167 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 167 Y HN 0.000 7.770 8.280 -0.849 0.000 0.758