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 1ytl_1_D DATA FIRST_RESID 17 DATA SEQUENCE KMATLLEKGK PVANMIKKAK RPLLIVGPDM TDEMFERVKK FVEKDITVVA DATA SEQUENCE TGSAITRFID AGLGEKVNYA VLHELTQFLL DPDWKGFDGQ GNYDLVLMLG DATA SEQUENCE SIYYHGSQML AAIKNFAPHI RALAIDRYYH PNADMSFGNL WKKEEDYLKL DATA SEQUENCE LDEILAEL 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 17 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 17 K C 0.000 176.619 176.600 0.032 0.000 0.988 17 K CA 0.000 56.298 56.287 0.018 0.000 0.838 17 K CB 0.000 32.505 32.500 0.009 0.000 1.064 18 M N 0.743 120.383 119.600 0.067 0.000 2.291 18 M HA 0.815 5.294 4.480 -0.001 0.000 0.324 18 M C 0.675 177.062 176.300 0.145 0.000 1.148 18 M CA -0.399 54.966 55.300 0.109 0.000 1.104 18 M CB 1.557 34.263 32.600 0.176 0.000 1.483 18 M HN 0.446 8.736 8.290 -0.000 0.000 0.467 19 A N 2.163 125.066 122.820 0.138 0.000 2.584 19 A HA 0.206 4.525 4.320 -0.001 0.000 0.239 19 A C 0.277 178.016 177.584 0.258 0.000 1.043 19 A CA 0.106 52.220 52.037 0.128 0.000 0.756 19 A CB -0.691 18.297 19.000 -0.019 0.000 0.963 19 A HN 0.852 9.002 8.150 -0.000 0.000 0.511 20 T N 3.005 117.657 114.554 0.164 0.000 2.928 20 T HA 0.237 4.586 4.350 -0.001 0.000 0.305 20 T C 0.344 175.175 174.700 0.218 0.000 1.035 20 T CA 0.135 62.329 62.100 0.157 0.000 1.145 20 T CB 0.131 69.059 68.868 0.100 0.000 0.963 20 T HN 0.596 8.836 8.240 -0.000 0.000 0.545 21 L N 5.090 126.433 121.223 0.201 0.000 2.360 21 L HA 0.376 4.715 4.340 -0.001 0.000 0.276 21 L C -0.702 176.290 176.870 0.203 0.000 1.121 21 L CA 0.113 55.088 54.840 0.224 0.000 0.845 21 L CB -0.014 42.113 42.059 0.114 0.000 1.143 21 L HN 0.532 8.762 8.230 -0.000 0.000 0.452 22 L N 6.101 127.494 121.223 0.283 0.000 2.275 22 L HA 0.363 4.703 4.340 -0.001 0.000 0.288 22 L C 0.844 177.900 176.870 0.309 0.000 1.046 22 L CA 0.003 55.030 54.840 0.312 0.000 0.805 22 L CB 1.064 43.370 42.059 0.411 0.000 1.193 22 L HN 0.722 8.952 8.230 -0.000 0.000 0.426 23 E N 1.711 122.018 120.200 0.178 0.000 2.526 23 E HA 0.147 4.496 4.350 -0.001 0.000 0.208 23 E C -0.377 176.239 176.600 0.027 0.000 0.997 23 E CA -0.008 56.436 56.400 0.073 0.000 0.961 23 E CB 0.807 30.536 29.700 0.048 0.000 1.030 23 E HN 0.320 8.680 8.360 -0.000 0.000 0.483 24 K N -0.662 119.797 120.400 0.098 0.000 2.435 24 K HA 0.327 4.646 4.320 -0.001 0.000 0.251 24 K C 0.568 177.275 176.600 0.178 0.000 0.954 24 K CA -0.595 55.741 56.287 0.081 0.000 0.820 24 K CB 1.603 34.148 32.500 0.076 0.000 1.292 24 K HN 0.040 8.290 8.250 -0.000 0.000 0.436 25 G N 0.881 109.765 108.800 0.140 0.000 2.464 25 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 25 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 25 G C 1.338 176.340 174.900 0.171 0.000 1.138 25 G CA 0.610 45.844 45.100 0.224 0.000 0.793 25 G HN 0.597 8.887 8.290 -0.000 0.000 0.539 26 K N 0.991 121.458 120.400 0.113 0.000 2.032 26 K HA -0.083 4.236 4.320 -0.001 0.000 0.209 26 K C -0.176 176.478 176.600 0.091 0.000 1.048 26 K CA 1.357 57.696 56.287 0.086 0.000 0.927 26 K CB -0.535 32.000 32.500 0.058 0.000 0.712 26 K HN 0.205 8.455 8.250 -0.000 0.000 0.441 27 P HA -0.164 4.256 4.420 -0.000 0.000 0.216 27 P C 1.298 178.652 177.300 0.089 0.000 1.150 27 P CA 1.106 64.260 63.100 0.090 0.000 0.843 27 P CB 0.050 31.810 31.700 0.099 0.000 0.787 28 V N 0.297 120.280 119.914 0.115 0.000 2.261 28 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 28 V C 2.515 178.667 176.094 0.098 0.000 1.047 28 V CA 2.290 64.647 62.300 0.094 0.000 1.015 28 V CB -1.877 30.010 31.823 0.106 0.000 0.642 28 V HN 0.111 8.301 8.190 -0.000 0.000 0.446 29 A N 0.643 123.533 122.820 0.118 0.000 1.883 29 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 29 A C 2.095 179.724 177.584 0.076 0.000 1.186 29 A CA 2.214 54.315 52.037 0.106 0.000 0.624 29 A CB -0.769 18.287 19.000 0.093 0.000 0.822 29 A HN 0.603 8.753 8.150 -0.000 0.000 0.444 30 N N -0.312 118.427 118.700 0.066 0.000 2.104 30 N HA -0.144 4.595 4.740 -0.001 0.000 0.190 30 N C 1.778 177.317 175.510 0.048 0.000 1.024 30 N CA 1.762 54.843 53.050 0.051 0.000 0.853 30 N CB -0.472 38.042 38.487 0.046 0.000 1.008 30 N HN 0.567 8.947 8.380 -0.000 0.000 0.424 31 M N 0.329 119.959 119.600 0.050 0.000 2.117 31 M HA -0.099 4.381 4.480 -0.001 0.000 0.262 31 M C 2.023 178.349 176.300 0.044 0.000 1.065 31 M CA 1.235 56.560 55.300 0.041 0.000 1.114 31 M CB -0.317 32.303 32.600 0.034 0.000 1.361 31 M HN 0.061 8.351 8.290 -0.000 0.000 0.408 32 I N 0.162 120.765 120.570 0.054 0.000 2.163 32 I HA -0.329 3.840 4.170 -0.001 0.000 0.243 32 I C 2.260 178.412 176.117 0.059 0.000 1.085 32 I CA 1.551 62.889 61.300 0.062 0.000 1.347 32 I CB -0.347 37.707 38.000 0.090 0.000 1.044 32 I HN 0.250 8.460 8.210 -0.000 0.000 0.408 33 K N 0.559 120.992 120.400 0.055 0.000 2.148 33 K HA -0.139 4.180 4.320 -0.001 0.000 0.204 33 K C 2.061 178.684 176.600 0.038 0.000 1.050 33 K CA 1.111 57.425 56.287 0.045 0.000 0.942 33 K CB -0.034 32.490 32.500 0.040 0.000 0.724 33 K HN 0.228 8.478 8.250 -0.000 0.000 0.446 34 K N 0.531 120.953 120.400 0.038 0.000 2.228 34 K HA 0.064 4.383 4.320 -0.001 0.000 0.202 34 K C 0.556 177.176 176.600 0.033 0.000 1.051 34 K CA 0.267 56.574 56.287 0.032 0.000 0.960 34 K CB 0.226 32.745 32.500 0.031 0.000 0.743 34 K HN 0.071 8.321 8.250 -0.000 0.000 0.458 35 A N 1.444 124.288 122.820 0.040 0.000 2.425 35 A HA 0.050 4.370 4.320 -0.001 0.000 0.249 35 A C 0.875 178.486 177.584 0.045 0.000 1.084 35 A CA -0.126 51.938 52.037 0.045 0.000 0.781 35 A CB 0.541 19.574 19.000 0.056 0.000 1.019 35 A HN -0.008 8.142 8.150 -0.000 0.000 0.490 36 K N 0.753 121.176 120.400 0.039 0.000 2.103 36 K HA 0.007 4.326 4.320 -0.001 0.000 0.204 36 K C 0.187 176.810 176.600 0.038 0.000 1.052 36 K CA 1.228 57.531 56.287 0.026 0.000 0.945 36 K CB 0.021 32.526 32.500 0.008 0.000 0.722 36 K HN 0.726 8.976 8.250 -0.000 0.000 0.443 37 R N 0.805 121.345 120.500 0.067 0.000 2.718 37 R HA 0.210 4.550 4.340 -0.001 0.000 0.266 37 R C -2.626 173.825 176.300 0.252 0.000 1.776 37 R CA -1.267 54.910 56.100 0.129 0.000 1.567 37 R CB 1.876 32.178 30.300 0.004 0.000 1.336 37 R HN 0.022 8.292 8.270 -0.000 0.000 0.619 38 P HA 0.107 4.527 4.420 -0.000 0.000 0.279 38 P C -0.928 176.432 177.300 0.101 0.000 1.239 38 P CA -0.516 62.663 63.100 0.131 0.000 0.789 38 P CB 1.377 33.122 31.700 0.076 0.000 0.933 39 L N 4.175 125.396 121.223 -0.003 0.000 2.376 39 L HA 0.450 4.789 4.340 -0.001 0.000 0.275 39 L C -1.233 175.551 176.870 -0.144 0.000 0.987 39 L CA -0.967 53.758 54.840 -0.191 0.000 0.828 39 L CB 1.480 43.269 42.059 -0.451 0.000 1.249 39 L HN 0.138 8.368 8.230 -0.000 0.000 0.409 40 L N 6.539 127.667 121.223 -0.160 0.000 2.260 40 L HA 0.539 4.878 4.340 -0.001 0.000 0.289 40 L C -0.733 176.047 176.870 -0.151 0.000 1.057 40 L CA 0.242 54.975 54.840 -0.179 0.000 0.811 40 L CB 0.551 42.470 42.059 -0.232 0.000 1.184 40 L HN 0.555 8.785 8.230 -0.000 0.000 0.429 41 I N 6.149 126.645 120.570 -0.123 0.000 2.304 41 I HA 0.284 4.453 4.170 -0.001 0.000 0.291 41 I C -0.607 175.486 176.117 -0.040 0.000 1.018 41 I CA -0.603 60.647 61.300 -0.084 0.000 1.260 41 I CB 1.282 39.237 38.000 -0.075 0.000 1.390 41 I HN 0.244 8.454 8.210 -0.000 0.000 0.475 42 V N 6.238 126.163 119.914 0.018 0.000 2.334 42 V HA 0.541 4.660 4.120 -0.001 0.000 0.281 42 V C 0.716 176.889 176.094 0.131 0.000 1.016 42 V CA -0.419 61.954 62.300 0.121 0.000 0.832 42 V CB 1.108 33.114 31.823 0.306 0.000 0.999 42 V HN 0.886 9.076 8.190 -0.000 0.000 0.439 43 G N 4.990 113.853 108.800 0.105 0.000 2.531 43 G HA2 0.546 4.505 3.960 -0.001 0.000 0.313 43 G HA3 0.546 4.505 3.960 -0.001 0.000 0.313 43 G C -1.535 173.430 174.900 0.108 0.000 1.238 43 G CA -1.267 43.887 45.100 0.090 0.000 0.994 43 G HN 0.503 8.793 8.290 -0.000 0.000 0.493 44 P HA -0.038 4.382 4.420 -0.000 0.000 0.230 44 P C 0.218 177.566 177.300 0.080 0.000 1.158 44 P CA 0.794 63.936 63.100 0.070 0.000 0.769 44 P CB 0.329 32.066 31.700 0.063 0.000 0.807 45 D N 0.230 120.702 120.400 0.121 0.000 2.741 45 D HA 0.209 4.849 4.640 -0.001 0.000 0.233 45 D C -0.344 176.052 176.300 0.161 0.000 1.160 45 D CA -0.094 53.996 54.000 0.150 0.000 1.003 45 D CB -0.916 40.009 40.800 0.207 0.000 1.064 45 D HN 0.031 8.401 8.370 -0.000 0.000 0.503 46 M N 1.082 120.758 119.600 0.126 0.000 2.253 46 M HA 0.221 4.701 4.480 -0.001 0.000 0.314 46 M C 0.363 176.737 176.300 0.122 0.000 1.019 46 M CA -0.823 54.567 55.300 0.151 0.000 0.932 46 M CB 2.145 34.830 32.600 0.142 0.000 1.606 46 M HN 0.102 8.392 8.290 -0.000 0.000 0.430 47 T N -1.868 112.779 114.554 0.155 0.000 2.766 47 T HA 0.137 4.486 4.350 -0.001 0.000 0.295 47 T C 0.662 175.443 174.700 0.135 0.000 1.024 47 T CA -0.545 61.634 62.100 0.131 0.000 1.018 47 T CB 0.737 69.693 68.868 0.146 0.000 1.002 47 T HN 0.583 8.823 8.240 -0.000 0.000 0.532 48 D N 0.521 120.986 120.400 0.108 0.000 2.116 48 D HA -0.131 4.508 4.640 -0.001 0.000 0.193 48 D C 2.116 178.501 176.300 0.141 0.000 0.998 48 D CA 1.409 55.483 54.000 0.123 0.000 0.836 48 D CB -0.147 40.703 40.800 0.084 0.000 0.951 48 D HN 0.667 9.037 8.370 -0.000 0.000 0.449 49 E N 0.115 120.378 120.200 0.106 0.000 2.058 49 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 49 E C 2.315 178.962 176.600 0.079 0.000 0.997 49 E CA 0.687 57.134 56.400 0.077 0.000 0.801 49 E CB -0.312 29.427 29.700 0.064 0.000 0.746 49 E HN 0.405 8.765 8.360 -0.000 0.000 0.450 50 M N -0.239 119.438 119.600 0.127 0.000 2.108 50 M HA -0.169 4.310 4.480 -0.001 0.000 0.261 50 M C 2.219 178.622 176.300 0.173 0.000 1.066 50 M CA 1.250 56.639 55.300 0.148 0.000 1.107 50 M CB -0.350 32.395 32.600 0.241 0.000 1.356 50 M HN 0.020 8.310 8.290 -0.000 0.000 0.406 51 F N 1.512 121.474 119.950 0.021 0.000 2.216 51 F HA -0.187 4.340 4.527 -0.001 0.000 0.300 51 F C 2.246 178.031 175.800 -0.026 0.000 1.085 51 F CA 1.394 59.373 58.000 -0.034 0.000 1.326 51 F CB -0.211 38.735 39.000 -0.090 0.000 1.027 51 F HN 0.081 8.381 8.300 -0.000 0.000 0.497 52 E N 0.376 120.528 120.200 -0.080 0.000 2.077 52 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 52 E C 2.303 178.804 176.600 -0.163 0.000 0.989 52 E CA 1.161 57.466 56.400 -0.157 0.000 0.800 52 E CB -0.423 29.241 29.700 -0.059 0.000 0.746 52 E HN 0.322 8.682 8.360 -0.000 0.000 0.452 53 R N 0.311 120.763 120.500 -0.079 0.000 2.081 53 R HA -0.070 4.270 4.340 -0.001 0.000 0.235 53 R C 2.499 178.842 176.300 0.072 0.000 1.131 53 R CA 0.743 56.817 56.100 -0.043 0.000 0.960 53 R CB -0.914 29.407 30.300 0.035 0.000 0.856 53 R HN 0.025 8.295 8.270 -0.000 0.000 0.436 54 V N 1.206 121.191 119.914 0.118 0.000 2.407 54 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 54 V C 1.995 178.132 176.094 0.072 0.000 1.055 54 V CA 1.752 64.190 62.300 0.230 0.000 1.049 54 V CB -0.367 31.554 31.823 0.163 0.000 0.662 54 V HN 0.328 8.518 8.190 -0.000 0.000 0.455 55 K N -0.026 120.203 120.400 -0.284 0.000 2.063 55 K HA -0.221 4.099 4.320 -0.001 0.000 0.208 55 K C 2.226 178.779 176.600 -0.079 0.000 1.048 55 K CA 1.592 57.733 56.287 -0.244 0.000 0.928 55 K CB -0.245 31.993 32.500 -0.437 0.000 0.713 55 K HN 0.450 8.700 8.250 -0.000 0.000 0.442 56 K N 0.093 120.419 120.400 -0.122 0.000 2.057 56 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 56 K C 2.015 178.532 176.600 -0.140 0.000 1.049 56 K CA 1.394 57.587 56.287 -0.156 0.000 0.931 56 K CB -0.251 32.099 32.500 -0.250 0.000 0.714 56 K HN 0.018 8.268 8.250 -0.000 0.000 0.440 57 F N 1.027 120.965 119.950 -0.020 0.000 2.154 57 F HA -0.238 4.288 4.527 -0.001 0.000 0.301 57 F C 2.261 178.065 175.800 0.007 0.000 1.087 57 F CA 1.036 59.038 58.000 0.003 0.000 1.274 57 F CB -0.703 38.310 39.000 0.022 0.000 1.009 57 F HN -0.215 8.085 8.300 -0.000 0.000 0.485 58 V N -0.125 119.908 119.914 0.198 0.000 2.594 58 V HA -0.267 3.853 4.120 -0.001 0.000 0.253 58 V C 1.713 177.842 176.094 0.058 0.000 1.069 58 V CA 1.980 64.349 62.300 0.114 0.000 1.082 58 V CB -0.673 31.227 31.823 0.128 0.000 0.680 58 V HN 0.379 8.569 8.190 -0.000 0.000 0.469 59 E N -0.646 119.574 120.200 0.034 0.000 2.481 59 E HA 0.004 4.353 4.350 -0.001 0.000 0.195 59 E C 0.643 177.248 176.600 0.009 0.000 1.047 59 E CA 0.130 56.535 56.400 0.007 0.000 0.867 59 E CB 0.178 29.867 29.700 -0.019 0.000 0.858 59 E HN 0.434 8.794 8.360 -0.000 0.000 0.513 60 K N 1.087 121.505 120.400 0.031 0.000 2.148 60 K HA 0.151 4.470 4.320 -0.001 0.000 0.239 60 K C -0.136 176.496 176.600 0.054 0.000 1.018 60 K CA -0.401 55.909 56.287 0.038 0.000 0.923 60 K CB 0.387 32.928 32.500 0.068 0.000 1.117 60 K HN -0.125 8.125 8.250 -0.000 0.000 0.477 61 D N 1.597 122.028 120.400 0.052 0.000 2.551 61 D HA 0.209 4.848 4.640 -0.001 0.000 0.223 61 D C -0.208 176.133 176.300 0.068 0.000 1.144 61 D CA 0.290 54.320 54.000 0.050 0.000 1.025 61 D CB -0.445 40.379 40.800 0.039 0.000 1.085 61 D HN 0.304 8.674 8.370 -0.000 0.000 0.506 62 I N -0.278 120.333 120.570 0.069 0.000 2.787 62 I HA 0.102 4.271 4.170 -0.001 0.000 0.294 62 I C -0.840 175.296 176.117 0.032 0.000 1.365 62 I CA -0.409 60.931 61.300 0.066 0.000 1.029 62 I CB 2.135 40.188 38.000 0.089 0.000 1.313 62 I HN -0.161 8.049 8.210 -0.000 0.000 0.431 63 T N 5.666 120.228 114.554 0.013 0.000 2.817 63 T HA 0.482 4.831 4.350 -0.001 0.000 0.293 63 T C -0.511 174.104 174.700 -0.141 0.000 0.964 63 T CA -0.286 61.784 62.100 -0.049 0.000 1.085 63 T CB 1.145 70.013 68.868 -0.000 0.000 0.921 63 T HN 0.274 8.514 8.240 -0.000 0.000 0.502 64 V N 3.832 123.633 119.914 -0.188 0.000 2.495 64 V HA 0.615 4.734 4.120 -0.001 0.000 0.298 64 V C -0.280 175.587 176.094 -0.378 0.000 1.031 64 V CA -0.803 61.356 62.300 -0.234 0.000 0.871 64 V CB 1.899 33.614 31.823 -0.181 0.000 0.988 64 V HN 0.639 8.829 8.190 -0.000 0.000 0.432 65 V N 4.413 124.117 119.914 -0.350 0.000 2.483 65 V HA 0.873 4.993 4.120 -0.001 0.000 0.297 65 V C 0.197 176.163 176.094 -0.214 0.000 1.027 65 V CA -0.286 61.776 62.300 -0.396 0.000 0.855 65 V CB 1.624 33.172 31.823 -0.457 0.000 0.995 65 V HN 1.120 9.310 8.190 -0.000 0.000 0.424 66 A N 4.765 127.475 122.820 -0.184 0.000 2.309 66 A HA 0.815 5.134 4.320 -0.001 0.000 0.298 66 A C 0.306 177.874 177.584 -0.026 0.000 1.165 66 A CA 0.153 52.212 52.037 0.036 0.000 0.821 66 A CB 0.823 19.940 19.000 0.196 0.000 1.102 66 A HN 1.275 9.425 8.150 -0.000 0.000 0.500 67 T N 0.017 114.568 114.554 -0.005 0.000 2.856 67 T HA 0.679 5.029 4.350 -0.001 0.000 0.283 67 T C 0.776 175.501 174.700 0.043 0.000 1.008 67 T CA 0.357 62.387 62.100 -0.116 0.000 0.997 67 T CB 1.157 69.954 68.868 -0.120 0.000 0.992 67 T HN 2.533 10.773 8.240 -0.000 0.000 0.454 68 G N 2.370 111.218 108.800 0.080 0.000 2.596 68 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.295 68 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.295 68 G C 1.238 176.262 174.900 0.206 0.000 1.240 68 G CA 1.256 46.452 45.100 0.161 0.000 0.985 68 G HN 1.977 10.267 8.290 -0.000 0.000 0.555 69 S N 0.845 116.613 115.700 0.114 0.000 2.515 69 S HA 0.278 4.747 4.470 -0.001 0.000 0.231 69 S C 2.642 177.276 174.600 0.056 0.000 0.987 69 S CA 1.527 59.769 58.200 0.069 0.000 0.936 69 S CB -0.503 62.715 63.200 0.030 0.000 0.766 69 S HN 1.999 10.309 8.310 -0.000 0.000 0.528 70 A N 1.679 124.561 122.820 0.104 0.000 1.917 70 A HA -0.059 4.260 4.320 -0.001 0.000 0.219 70 A C 2.076 179.813 177.584 0.256 0.000 1.182 70 A CA 1.683 53.800 52.037 0.133 0.000 0.633 70 A CB -0.872 18.266 19.000 0.230 0.000 0.819 70 A HN 0.630 8.780 8.150 -0.000 0.000 0.448 71 I N -0.057 120.700 120.570 0.310 0.000 2.361 71 I HA -0.158 4.012 4.170 -0.001 0.000 0.251 71 I C 2.306 178.541 176.117 0.196 0.000 1.133 71 I CA 2.203 63.703 61.300 0.335 0.000 1.413 71 I CB -0.593 37.573 38.000 0.277 0.000 1.073 71 I HN 0.314 8.524 8.210 -0.000 0.000 0.424 72 T N 0.780 115.382 114.554 0.079 0.000 2.759 72 T HA -0.192 4.158 4.350 -0.001 0.000 0.269 72 T C 2.007 176.686 174.700 -0.034 0.000 1.042 72 T CA 1.595 63.701 62.100 0.009 0.000 1.140 72 T CB -0.260 68.596 68.868 -0.020 0.000 0.864 72 T HN 0.408 8.648 8.240 -0.000 0.000 0.455 73 R N -0.042 120.368 120.500 -0.149 0.000 2.075 73 R HA 0.033 4.372 4.340 -0.001 0.000 0.232 73 R C 2.196 178.383 176.300 -0.188 0.000 1.126 73 R CA 1.158 57.015 56.100 -0.405 0.000 0.963 73 R CB -0.501 29.201 30.300 -0.996 0.000 0.858 73 R HN 0.346 8.616 8.270 -0.000 0.000 0.435 74 F N 1.010 121.011 119.950 0.085 0.000 2.146 74 F HA -0.114 4.413 4.527 -0.001 0.000 0.298 74 F C 2.214 178.099 175.800 0.142 0.000 1.096 74 F CA 1.128 59.285 58.000 0.262 0.000 1.275 74 F CB -0.321 38.800 39.000 0.202 0.000 1.008 74 F HN -0.099 8.201 8.300 -0.000 0.000 0.480 75 I N -0.101 120.622 120.570 0.255 0.000 2.179 75 I HA -0.316 3.853 4.170 -0.001 0.000 0.242 75 I C 2.180 178.360 176.117 0.104 0.000 1.088 75 I CA 1.833 63.217 61.300 0.140 0.000 1.357 75 I CB -0.474 37.569 38.000 0.073 0.000 1.051 75 I HN 0.055 8.265 8.210 -0.000 0.000 0.409 76 D N 0.956 121.401 120.400 0.074 0.000 2.149 76 D HA -0.196 4.443 4.640 -0.001 0.000 0.198 76 D C 2.039 178.394 176.300 0.091 0.000 0.990 76 D CA 1.428 55.460 54.000 0.053 0.000 0.839 76 D CB 0.031 40.835 40.800 0.007 0.000 0.948 76 D HN 0.329 8.699 8.370 -0.000 0.000 0.460 77 A N -0.779 122.134 122.820 0.155 0.000 2.239 77 A HA 0.324 4.643 4.320 -0.001 0.000 0.209 77 A C 1.841 179.507 177.584 0.136 0.000 1.171 77 A CA 1.156 53.302 52.037 0.182 0.000 0.768 77 A CB -0.771 18.407 19.000 0.296 0.000 0.790 77 A HN 0.493 8.643 8.150 -0.000 0.000 0.478 78 G N -1.306 107.568 108.800 0.123 0.000 2.160 78 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.251 78 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.251 78 G C 0.389 175.358 174.900 0.114 0.000 1.008 78 G CA 0.544 45.702 45.100 0.097 0.000 0.724 78 G HN 0.668 8.958 8.290 -0.000 0.000 0.514 79 L N -0.146 121.186 121.223 0.181 0.000 2.857 79 L HA 0.363 4.702 4.340 -0.001 0.000 0.249 79 L C 2.471 179.435 176.870 0.156 0.000 1.172 79 L CA 0.318 55.273 54.840 0.192 0.000 0.980 79 L CB 0.174 42.427 42.059 0.323 0.000 1.299 79 L HN 0.201 8.431 8.230 -0.000 0.000 0.535 80 G N 0.445 109.326 108.800 0.135 0.000 2.442 80 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.219 80 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.219 80 G C 1.202 176.108 174.900 0.010 0.000 1.141 80 G CA 0.541 45.686 45.100 0.076 0.000 0.763 80 G HN 0.467 8.757 8.290 -0.000 0.000 0.554 81 E N -0.166 120.043 120.200 0.015 0.000 2.445 81 E HA 0.078 4.427 4.350 -0.001 0.000 0.189 81 E C 1.233 177.821 176.600 -0.020 0.000 1.069 81 E CA -0.006 56.392 56.400 -0.004 0.000 0.871 81 E CB 0.308 30.012 29.700 0.007 0.000 0.991 81 E HN 0.156 8.516 8.360 -0.000 0.000 0.481 82 K N 0.106 120.486 120.400 -0.034 0.000 2.374 82 K HA 0.131 4.451 4.320 -0.001 0.000 0.202 82 K C 0.400 176.921 176.600 -0.131 0.000 1.040 82 K CA 0.143 56.399 56.287 -0.051 0.000 1.085 82 K CB 1.130 33.624 32.500 -0.010 0.000 0.873 82 K HN 0.066 8.316 8.250 -0.000 0.000 0.539 83 V N -1.657 118.135 119.914 -0.203 0.000 3.040 83 V HA 0.595 4.715 4.120 -0.001 0.000 0.312 83 V C -0.573 175.343 176.094 -0.298 0.000 1.115 83 V CA -1.195 60.894 62.300 -0.352 0.000 0.998 83 V CB 2.245 33.640 31.823 -0.713 0.000 1.042 83 V HN -0.088 8.102 8.190 -0.000 0.000 0.433 84 N N 0.777 119.231 118.700 -0.410 0.000 2.482 84 N HA 0.510 5.249 4.740 -0.001 0.000 0.279 84 N C -1.540 173.800 175.510 -0.282 0.000 1.182 84 N CA -0.143 52.629 53.050 -0.464 0.000 0.969 84 N CB 1.886 39.695 38.487 -1.131 0.000 1.201 84 N HN 0.953 9.333 8.380 -0.000 0.000 0.523 85 Y N -0.311 119.847 120.300 -0.235 0.000 2.462 85 Y HA 0.645 5.194 4.550 -0.001 0.000 0.346 85 Y C -1.284 174.651 175.900 0.058 0.000 0.976 85 Y CA -0.728 57.321 58.100 -0.085 0.000 1.044 85 Y CB 1.266 39.713 38.460 -0.022 0.000 1.230 85 Y HN 0.653 8.933 8.280 -0.000 0.000 0.455 86 A N 3.470 125.773 122.820 -0.861 0.000 2.610 86 A HA 0.684 5.003 4.320 -0.001 0.000 0.291 86 A C -2.049 175.072 177.584 -0.771 0.000 1.086 86 A CA -0.752 50.959 52.037 -0.543 0.000 0.677 86 A CB 1.079 20.106 19.000 0.045 0.000 1.278 86 A HN 0.564 8.714 8.150 -0.000 0.000 0.414 87 V N 2.382 122.016 119.914 -0.467 0.000 2.461 87 V HA 0.140 4.259 4.120 -0.001 0.000 0.275 87 V C 1.597 177.431 176.094 -0.434 0.000 1.047 87 V CA -0.027 62.008 62.300 -0.442 0.000 0.955 87 V CB 1.044 32.586 31.823 -0.468 0.000 0.988 87 V HN 0.965 9.155 8.190 -0.000 0.000 0.471 88 L N 5.643 126.671 121.223 -0.325 0.000 2.043 88 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 88 L C 2.411 179.159 176.870 -0.204 0.000 1.075 88 L CA 2.806 57.519 54.840 -0.213 0.000 0.752 88 L CB -0.839 41.140 42.059 -0.134 0.000 0.891 88 L HN 0.977 9.207 8.230 -0.000 0.000 0.432 89 H N -2.157 116.818 119.070 -0.159 0.000 2.353 89 H HA -0.069 4.487 4.556 -0.001 0.000 0.300 89 H C 1.898 177.072 175.328 -0.258 0.000 1.090 89 H CA 1.403 57.349 56.048 -0.170 0.000 1.327 89 H CB -0.738 28.944 29.762 -0.133 0.000 1.383 89 H HN 0.498 8.778 8.280 -0.000 0.000 0.508 90 E N 0.942 120.843 120.200 -0.498 0.000 2.058 90 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 90 E C 2.256 178.394 176.600 -0.770 0.000 0.997 90 E CA 0.999 57.016 56.400 -0.639 0.000 0.801 90 E CB -0.138 29.206 29.700 -0.594 0.000 0.746 90 E HN 0.435 8.795 8.360 -0.000 0.000 0.450 91 L N 1.077 122.070 121.223 -0.382 0.000 2.042 91 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 91 L C 2.266 178.997 176.870 -0.232 0.000 1.076 91 L CA 1.498 56.233 54.840 -0.175 0.000 0.749 91 L CB -0.480 41.555 42.059 -0.039 0.000 0.893 91 L HN 0.256 8.486 8.230 -0.000 0.000 0.432 92 T N -1.066 113.362 114.554 -0.211 0.000 2.674 92 T HA -0.307 4.043 4.350 -0.001 0.000 0.265 92 T C 1.700 176.288 174.700 -0.187 0.000 1.039 92 T CA 1.661 63.672 62.100 -0.148 0.000 1.150 92 T CB -0.242 68.567 68.868 -0.099 0.000 0.864 92 T HN 0.337 8.577 8.240 -0.000 0.000 0.427 93 Q N -0.368 119.260 119.800 -0.287 0.000 2.133 93 Q HA -0.150 4.189 4.340 -0.001 0.000 0.208 93 Q C 1.949 177.751 176.000 -0.329 0.000 0.991 93 Q CA 1.766 57.376 55.803 -0.322 0.000 0.867 93 Q CB -0.275 28.178 28.738 -0.474 0.000 0.911 93 Q HN 0.452 8.722 8.270 -0.000 0.000 0.417 94 F N -0.185 119.448 119.950 -0.529 0.000 2.084 94 F HA -0.149 4.377 4.527 -0.001 0.000 0.296 94 F C 1.980 177.386 175.800 -0.657 0.000 1.111 94 F CA 0.881 58.269 58.000 -1.021 0.000 1.224 94 F CB -0.803 36.987 39.000 -2.016 0.000 0.991 94 F HN 0.077 8.377 8.300 -0.000 0.000 0.471 95 L N -0.798 120.301 121.223 -0.206 0.000 2.081 95 L HA -0.253 4.087 4.340 -0.001 0.000 0.212 95 L C 2.306 179.305 176.870 0.215 0.000 1.080 95 L CA 0.735 55.647 54.840 0.121 0.000 0.754 95 L CB -0.690 41.423 42.059 0.090 0.000 0.893 95 L HN 0.119 8.349 8.230 -0.000 0.000 0.433 96 L N -0.581 120.704 121.223 0.103 0.000 2.275 96 L HA -0.107 4.232 4.340 -0.001 0.000 0.215 96 L C 0.930 177.922 176.870 0.202 0.000 1.119 96 L CA 1.105 56.045 54.840 0.166 0.000 0.790 96 L CB -0.800 41.299 42.059 0.066 0.000 0.919 96 L HN 0.153 8.383 8.230 -0.000 0.000 0.443 97 D N 0.486 120.969 120.400 0.137 0.000 2.344 97 D HA 0.048 4.687 4.640 -0.001 0.000 0.253 97 D C -1.537 174.802 176.300 0.064 0.000 1.255 97 D CA -2.102 51.958 54.000 0.099 0.000 0.894 97 D CB 1.250 42.116 40.800 0.110 0.000 1.067 97 D HN 0.037 8.407 8.370 -0.000 0.000 0.492 98 P HA -0.082 4.338 4.420 -0.000 0.000 0.222 98 P C 0.254 177.440 177.300 -0.190 0.000 1.147 98 P CA 0.682 63.463 63.100 -0.532 0.000 0.790 98 P CB 0.469 31.806 31.700 -0.606 0.000 0.780 99 D N -1.986 118.379 120.400 -0.057 0.000 2.328 99 D HA 0.000 4.640 4.640 -0.001 0.000 0.226 99 D C 0.278 176.623 176.300 0.075 0.000 1.066 99 D CA -0.205 53.790 54.000 -0.009 0.000 0.861 99 D CB -0.585 40.211 40.800 -0.007 0.000 0.912 99 D HN 0.158 8.528 8.370 -0.000 0.000 0.521 100 W N 2.332 123.586 121.300 -0.078 0.000 2.223 100 W HA 0.008 4.667 4.660 -0.001 0.000 0.334 100 W C 0.994 177.419 176.519 -0.156 0.000 1.334 100 W CA -0.389 56.898 57.345 -0.097 0.000 1.246 100 W CB 0.759 30.188 29.460 -0.050 0.000 1.184 100 W HN -0.258 7.922 8.180 -0.000 0.000 0.563 101 K N 5.157 125.218 120.400 -0.566 0.000 2.404 101 K HA 0.257 4.577 4.320 -0.001 0.000 0.194 101 K C 1.034 177.011 176.600 -1.039 0.000 1.023 101 K CA 0.708 56.618 56.287 -0.629 0.000 1.094 101 K CB -0.298 31.980 32.500 -0.369 0.000 0.841 101 K HN 0.835 9.085 8.250 -0.000 0.000 0.523 102 G N 1.347 108.850 108.800 -2.162 0.000 2.698 102 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.233 102 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.233 102 G C 0.307 174.452 174.900 -1.259 0.000 1.352 102 G CA -0.286 43.496 45.100 -2.197 0.000 0.879 102 G HN 0.124 8.414 8.290 -0.000 0.000 0.567 103 F N 1.219 120.955 119.950 -0.356 0.000 2.661 103 F HA 0.165 4.691 4.527 -0.001 0.000 0.298 103 F C 2.284 178.008 175.800 -0.127 0.000 1.137 103 F CA 1.519 59.443 58.000 -0.126 0.000 1.454 103 F CB 0.143 39.148 39.000 0.009 0.000 1.103 103 F HN 0.493 8.793 8.300 -0.000 0.000 0.577 104 D N -2.142 118.238 120.400 -0.034 0.000 2.433 104 D HA 0.220 4.859 4.640 -0.001 0.000 0.211 104 D C 1.785 178.010 176.300 -0.126 0.000 1.114 104 D CA 0.623 54.596 54.000 -0.046 0.000 0.837 104 D CB -0.069 40.722 40.800 -0.015 0.000 0.984 104 D HN 0.190 8.560 8.370 -0.000 0.000 0.505 105 G N 0.794 109.455 108.800 -0.231 0.000 2.179 105 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.260 105 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.260 105 G C 0.821 175.582 174.900 -0.232 0.000 0.977 105 G CA 0.430 45.391 45.100 -0.232 0.000 0.641 105 G HN 0.453 8.743 8.290 -0.000 0.000 0.533 106 Q N -0.181 119.470 119.800 -0.248 0.000 2.219 106 Q HA 0.484 4.823 4.340 -0.001 0.000 0.209 106 Q C 1.080 176.917 176.000 -0.271 0.000 0.854 106 Q CA 0.435 56.111 55.803 -0.212 0.000 0.960 106 Q CB 1.138 29.785 28.738 -0.153 0.000 1.116 106 Q HN 1.423 9.693 8.270 -0.000 0.000 0.500 107 G N 0.676 109.236 108.800 -0.400 0.000 2.359 107 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.303 107 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.303 107 G C -1.413 173.104 174.900 -0.637 0.000 1.293 107 G CA -0.939 43.914 45.100 -0.412 0.000 0.964 107 G HN 0.047 8.337 8.290 -0.000 0.000 0.531 108 N N -1.179 117.268 118.700 -0.422 0.000 2.364 108 N HA 0.585 5.324 4.740 -0.001 0.000 0.264 108 N C -0.982 174.223 175.510 -0.509 0.000 1.263 108 N CA -0.097 52.750 53.050 -0.338 0.000 0.959 108 N CB 0.378 38.919 38.487 0.090 0.000 1.204 108 N HN 0.401 8.781 8.380 -0.000 0.000 0.550 109 Y N -0.038 120.340 120.300 0.129 0.000 2.328 109 Y HA 0.176 4.726 4.550 -0.001 0.000 0.337 109 Y C 0.976 176.934 175.900 0.098 0.000 0.966 109 Y CA -0.782 57.377 58.100 0.098 0.000 1.136 109 Y CB 1.326 39.860 38.460 0.123 0.000 1.170 109 Y HN 0.505 8.785 8.280 -0.000 0.000 0.470 110 D N 1.431 121.932 120.400 0.168 0.000 2.234 110 D HA -0.054 4.586 4.640 -0.001 0.000 0.205 110 D C 0.027 176.381 176.300 0.090 0.000 0.962 110 D CA 0.680 54.747 54.000 0.112 0.000 0.855 110 D CB 0.446 41.290 40.800 0.073 0.000 0.951 110 D HN 0.315 8.685 8.370 -0.000 0.000 0.500 111 L N 1.102 122.390 121.223 0.108 0.000 2.372 111 L HA 0.431 4.770 4.340 -0.001 0.000 0.274 111 L C -1.411 175.496 176.870 0.062 0.000 0.988 111 L CA -0.920 53.956 54.840 0.061 0.000 0.833 111 L CB 2.225 44.313 42.059 0.048 0.000 1.236 111 L HN -0.238 7.992 8.230 -0.000 0.000 0.410 112 V N 6.277 126.202 119.914 0.019 0.000 2.398 112 V HA 0.520 4.639 4.120 -0.001 0.000 0.286 112 V C -0.381 175.669 176.094 -0.073 0.000 1.026 112 V CA -0.439 61.851 62.300 -0.017 0.000 0.868 112 V CB 1.604 33.424 31.823 -0.005 0.000 0.982 112 V HN 0.573 8.763 8.190 -0.000 0.000 0.443 113 L N 5.738 126.898 121.223 -0.105 0.000 2.346 113 L HA 0.660 4.999 4.340 -0.001 0.000 0.276 113 L C -0.217 176.558 176.870 -0.159 0.000 1.006 113 L CA -0.195 54.555 54.840 -0.150 0.000 0.817 113 L CB 1.729 43.675 42.059 -0.188 0.000 1.272 113 L HN 0.522 8.752 8.230 -0.000 0.000 0.421 114 M N 5.183 124.682 119.600 -0.168 0.000 2.253 114 M HA 0.595 5.074 4.480 -0.001 0.000 0.314 114 M C -2.075 174.160 176.300 -0.108 0.000 1.019 114 M CA -0.572 54.638 55.300 -0.149 0.000 0.932 114 M CB 1.677 34.153 32.600 -0.206 0.000 1.606 114 M HN 0.656 8.946 8.290 -0.000 0.000 0.430 115 L N 4.246 125.441 121.223 -0.047 0.000 2.431 115 L HA 0.708 5.048 4.340 -0.001 0.000 0.266 115 L C 0.666 177.594 176.870 0.096 0.000 0.978 115 L CA 0.610 55.478 54.840 0.047 0.000 0.822 115 L CB 2.110 44.185 42.059 0.028 0.000 1.310 115 L HN 0.967 9.197 8.230 -0.000 0.000 0.409 116 G N 2.066 110.959 108.800 0.155 0.000 2.155 116 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.257 116 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.257 116 G C 0.184 175.175 174.900 0.152 0.000 0.983 116 G CA 0.473 45.675 45.100 0.170 0.000 0.676 116 G HN 1.064 9.354 8.290 -0.000 0.000 0.528 117 S N -0.575 115.201 115.700 0.127 0.000 2.576 117 S HA 0.581 5.050 4.470 -0.001 0.000 0.276 117 S C 0.603 175.317 174.600 0.190 0.000 1.339 117 S CA -0.586 57.678 58.200 0.106 0.000 1.039 117 S CB 1.291 64.492 63.200 0.001 0.000 0.902 117 S HN 0.588 8.898 8.310 -0.000 0.000 0.516 118 I N 3.787 124.470 120.570 0.187 0.000 2.578 118 I HA 0.009 4.179 4.170 -0.001 0.000 0.286 118 I C 1.352 177.624 176.117 0.258 0.000 1.126 118 I CA -0.045 61.404 61.300 0.248 0.000 1.380 118 I CB -0.117 38.078 38.000 0.325 0.000 1.408 118 I HN 0.811 9.021 8.210 -0.000 0.000 0.532 119 Y N 7.572 127.956 120.300 0.141 0.000 2.029 119 Y HA -0.436 4.113 4.550 -0.001 0.000 0.269 119 Y C 2.195 178.195 175.900 0.167 0.000 1.201 119 Y CA 2.525 60.703 58.100 0.129 0.000 1.115 119 Y CB -0.459 37.903 38.460 -0.163 0.000 0.945 119 Y HN 0.662 8.942 8.280 -0.000 0.000 0.497 120 Y N -0.177 120.184 120.300 0.101 0.000 2.181 120 Y HA -0.246 4.303 4.550 -0.001 0.000 0.288 120 Y C 2.401 178.228 175.900 -0.122 0.000 1.146 120 Y CA 2.357 60.438 58.100 -0.031 0.000 1.164 120 Y CB -0.878 37.489 38.460 -0.154 0.000 0.982 120 Y HN 0.358 8.638 8.280 -0.000 0.000 0.515 121 H N -1.224 117.815 119.070 -0.051 0.000 2.363 121 H HA 0.010 4.565 4.556 -0.001 0.000 0.301 121 H C 2.414 177.621 175.328 -0.201 0.000 1.074 121 H CA 1.114 57.068 56.048 -0.157 0.000 1.354 121 H CB -0.501 29.267 29.762 0.010 0.000 1.397 121 H HN 0.467 8.747 8.280 -0.000 0.000 0.516 122 G N -0.568 108.195 108.800 -0.060 0.000 2.418 122 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.217 122 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.217 122 G C 1.907 176.608 174.900 -0.332 0.000 1.158 122 G CA 0.960 45.929 45.100 -0.218 0.000 0.771 122 G HN 0.399 8.689 8.290 -0.000 0.000 0.545 123 S N -0.228 115.288 115.700 -0.306 0.000 2.370 123 S HA -0.160 4.310 4.470 -0.001 0.000 0.226 123 S C 2.444 176.900 174.600 -0.241 0.000 1.033 123 S CA 1.792 59.843 58.200 -0.249 0.000 1.011 123 S CB -0.281 62.768 63.200 -0.251 0.000 0.852 123 S HN 0.416 8.726 8.310 -0.000 0.000 0.457 124 Q N 0.134 119.748 119.800 -0.310 0.000 2.079 124 Q HA -0.063 4.276 4.340 -0.001 0.000 0.200 124 Q C 2.226 178.129 176.000 -0.161 0.000 0.974 124 Q CA 1.194 56.838 55.803 -0.266 0.000 0.840 124 Q CB -0.452 28.068 28.738 -0.364 0.000 0.898 124 Q HN 0.612 8.882 8.270 -0.000 0.000 0.430 125 M N 0.349 119.857 119.600 -0.154 0.000 2.175 125 M HA -0.118 4.361 4.480 -0.001 0.000 0.264 125 M C 1.981 178.206 176.300 -0.125 0.000 1.063 125 M CA 1.079 56.311 55.300 -0.115 0.000 1.119 125 M CB -0.068 32.462 32.600 -0.116 0.000 1.377 125 M HN 0.167 8.457 8.290 -0.000 0.000 0.415 126 L N 0.247 121.364 121.223 -0.176 0.000 2.046 126 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 126 L C 2.738 179.525 176.870 -0.138 0.000 1.077 126 L CA 1.324 56.059 54.840 -0.175 0.000 0.747 126 L CB -0.921 40.995 42.059 -0.238 0.000 0.896 126 L HN 0.372 8.602 8.230 -0.000 0.000 0.432 127 A N -0.174 122.569 122.820 -0.128 0.000 1.930 127 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 127 A C 2.523 180.035 177.584 -0.121 0.000 1.175 127 A CA 1.564 53.529 52.037 -0.119 0.000 0.627 127 A CB -0.617 18.324 19.000 -0.099 0.000 0.815 127 A HN 0.401 8.551 8.150 -0.000 0.000 0.443 128 A N 0.016 122.809 122.820 -0.045 0.000 1.902 128 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 128 A C 2.124 179.727 177.584 0.032 0.000 1.181 128 A CA 1.545 53.636 52.037 0.090 0.000 0.623 128 A CB -0.568 18.498 19.000 0.110 0.000 0.818 128 A HN 0.491 8.641 8.150 -0.000 0.000 0.443 129 I N -0.803 119.741 120.570 -0.043 0.000 2.252 129 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 129 I C 2.522 178.567 176.117 -0.120 0.000 1.102 129 I CA 1.815 63.072 61.300 -0.071 0.000 1.385 129 I CB -0.211 37.735 38.000 -0.090 0.000 1.064 129 I HN 0.345 8.555 8.210 -0.000 0.000 0.414 130 K N 1.364 121.676 120.400 -0.146 0.000 2.032 130 K HA -0.190 4.129 4.320 -0.001 0.000 0.209 130 K C 1.894 178.353 176.600 -0.234 0.000 1.048 130 K CA 1.761 57.951 56.287 -0.162 0.000 0.927 130 K CB -0.085 32.326 32.500 -0.148 0.000 0.712 130 K HN 0.200 8.450 8.250 -0.000 0.000 0.441 131 N N -0.835 117.619 118.700 -0.409 0.000 2.216 131 N HA -0.067 4.672 4.740 -0.001 0.000 0.183 131 N C 0.737 175.802 175.510 -0.743 0.000 1.017 131 N CA 1.163 53.760 53.050 -0.756 0.000 0.861 131 N CB 0.088 37.722 38.487 -1.422 0.000 0.986 131 N HN 0.219 8.599 8.380 -0.000 0.000 0.428 132 F N -0.987 118.951 119.950 -0.020 0.000 2.798 132 F HA 0.474 5.000 4.527 -0.001 0.000 0.328 132 F C 0.401 176.216 175.800 0.024 0.000 1.098 132 F CA -0.697 57.306 58.000 0.004 0.000 1.172 132 F CB 0.308 39.308 39.000 -0.000 0.000 1.072 132 F HN -0.181 8.119 8.300 -0.000 0.000 0.555 133 A N 1.555 124.412 122.820 0.063 0.000 3.105 133 A HA 0.496 4.816 4.320 -0.001 0.000 0.336 133 A C -1.847 175.617 177.584 -0.199 0.000 1.042 133 A CA -0.973 51.004 52.037 -0.100 0.000 0.851 133 A CB -0.021 18.820 19.000 -0.264 0.000 1.068 133 A HN -0.065 8.085 8.150 -0.000 0.000 0.477 134 P HA -0.158 4.262 4.420 -0.000 0.000 0.230 134 P C 0.812 178.126 177.300 0.024 0.000 1.158 134 P CA 1.207 64.310 63.100 0.005 0.000 0.769 134 P CB -0.379 31.357 31.700 0.060 0.000 0.807 135 H N -1.741 117.351 119.070 0.036 0.000 2.563 135 H HA 0.245 4.800 4.556 -0.001 0.000 0.272 135 H C 0.697 176.053 175.328 0.047 0.000 1.005 135 H CA -0.121 55.950 56.048 0.039 0.000 1.171 135 H CB -0.735 29.053 29.762 0.044 0.000 1.351 135 H HN 0.111 8.391 8.280 -0.000 0.000 0.602 136 I N 1.008 121.435 120.570 -0.238 0.000 2.545 136 I HA 0.301 4.471 4.170 -0.001 0.000 0.292 136 I C -0.315 175.751 176.117 -0.084 0.000 1.040 136 I CA -1.129 60.087 61.300 -0.139 0.000 1.068 136 I CB 2.404 40.285 38.000 -0.197 0.000 1.251 136 I HN 0.142 8.352 8.210 -0.000 0.000 0.424 137 R N 4.643 125.122 120.500 -0.036 0.000 2.338 137 R HA 0.786 5.125 4.340 -0.001 0.000 0.317 137 R C -1.129 175.146 176.300 -0.042 0.000 0.968 137 R CA -0.448 55.631 56.100 -0.035 0.000 0.849 137 R CB 1.626 31.918 30.300 -0.013 0.000 1.128 137 R HN 0.769 9.039 8.270 -0.000 0.000 0.448 138 A N 6.234 129.016 122.820 -0.063 0.000 2.318 138 A HA 0.518 4.837 4.320 -0.001 0.000 0.317 138 A C -0.904 176.623 177.584 -0.095 0.000 1.159 138 A CA -0.765 51.223 52.037 -0.082 0.000 0.799 138 A CB 0.840 19.778 19.000 -0.104 0.000 1.194 138 A HN 0.678 8.828 8.150 -0.000 0.000 0.479 139 L N 2.021 123.178 121.223 -0.110 0.000 2.317 139 L HA 0.722 5.061 4.340 -0.001 0.000 0.281 139 L C 0.404 177.162 176.870 -0.186 0.000 1.024 139 L CA -0.645 54.112 54.840 -0.137 0.000 0.810 139 L CB 1.990 43.968 42.059 -0.136 0.000 1.240 139 L HN 0.738 8.968 8.230 -0.000 0.000 0.427 140 A N 4.517 127.220 122.820 -0.194 0.000 2.258 140 A HA 0.673 4.993 4.320 -0.001 0.000 0.316 140 A C -0.021 177.411 177.584 -0.254 0.000 1.279 140 A CA -0.429 51.491 52.037 -0.195 0.000 0.876 140 A CB 0.188 19.106 19.000 -0.138 0.000 1.170 140 A HN 0.806 8.956 8.150 -0.000 0.000 0.520 141 I N -0.438 119.971 120.570 -0.267 0.000 3.010 141 I HA 0.454 4.624 4.170 -0.001 0.000 0.330 141 I C -1.017 175.221 176.117 0.201 0.000 1.334 141 I CA -0.417 60.619 61.300 -0.440 0.000 0.945 141 I CB 0.198 37.895 38.000 -0.505 0.000 2.027 141 I HN 0.195 8.405 8.210 -0.000 0.000 0.564 142 D N 2.115 122.626 120.400 0.186 0.000 2.506 142 D HA 0.335 4.974 4.640 -0.001 0.000 0.254 142 D C 1.067 177.100 176.300 -0.444 0.000 1.089 142 D CA -0.576 53.423 54.000 -0.001 0.000 1.050 142 D CB 1.518 42.392 40.800 0.122 0.000 1.221 142 D HN 0.418 8.788 8.370 -0.000 0.000 0.589 143 R N 0.108 119.994 120.500 -1.023 0.000 2.320 143 R HA 0.042 4.382 4.340 -0.001 0.000 0.211 143 R C -0.567 175.433 176.300 -0.500 0.000 0.931 143 R CA 0.311 55.837 56.100 -0.957 0.000 1.071 143 R CB -0.229 29.482 30.300 -0.981 0.000 1.025 143 R HN 0.233 8.503 8.270 -0.000 0.000 0.495 144 Y N 0.003 120.375 120.300 0.120 0.000 2.409 144 Y HA 0.261 4.810 4.550 -0.001 0.000 0.343 144 Y C -0.504 175.551 175.900 0.257 0.000 0.973 144 Y CA -2.630 55.592 58.100 0.203 0.000 1.064 144 Y CB 0.632 39.188 38.460 0.160 0.000 1.207 144 Y HN -0.072 8.208 8.280 -0.000 0.000 0.452 145 Y N 3.781 124.262 120.300 0.302 0.000 2.442 145 Y HA 0.198 4.748 4.550 -0.001 0.000 0.330 145 Y C -0.334 175.685 175.900 0.199 0.000 1.129 145 Y CA -0.006 58.236 58.100 0.238 0.000 1.365 145 Y CB 0.275 38.845 38.460 0.183 0.000 1.233 145 Y HN 0.537 8.817 8.280 -0.000 0.000 0.529 146 H N 9.117 127.934 119.070 -0.423 0.000 2.673 146 H HA 0.188 4.743 4.556 -0.001 0.000 0.293 146 H C -1.784 173.088 175.328 -0.760 0.000 1.065 146 H CA -1.923 53.867 56.048 -0.429 0.000 1.236 146 H CB 1.475 31.052 29.762 -0.308 0.000 1.389 146 H HN 0.603 8.883 8.280 -0.000 0.000 0.481 147 P HA -0.108 4.312 4.420 -0.000 0.000 0.221 147 P C 0.533 177.757 177.300 -0.126 0.000 1.145 147 P CA 1.086 64.022 63.100 -0.272 0.000 0.795 147 P CB 0.414 32.154 31.700 0.066 0.000 0.775 148 N N -0.729 117.904 118.700 -0.112 0.000 2.412 148 N HA 0.133 4.872 4.740 -0.001 0.000 0.184 148 N C 0.854 176.294 175.510 -0.117 0.000 1.101 148 N CA -0.316 52.677 53.050 -0.096 0.000 0.881 148 N CB -0.008 38.423 38.487 -0.095 0.000 0.969 148 N HN 0.127 8.507 8.380 -0.000 0.000 0.459 149 A N 0.571 123.311 122.820 -0.135 0.000 2.280 149 A HA 0.114 4.433 4.320 -0.001 0.000 0.268 149 A C 0.668 178.204 177.584 -0.080 0.000 1.111 149 A CA -0.209 51.752 52.037 -0.127 0.000 0.814 149 A CB 0.401 19.315 19.000 -0.142 0.000 1.093 149 A HN 0.036 8.186 8.150 -0.000 0.000 0.498 150 D N -0.605 119.756 120.400 -0.064 0.000 2.162 150 D HA 0.075 4.715 4.640 -0.001 0.000 0.203 150 D C 0.234 176.535 176.300 0.001 0.000 0.967 150 D CA 1.458 55.440 54.000 -0.030 0.000 0.840 150 D CB 0.037 40.819 40.800 -0.030 0.000 0.972 150 D HN 0.529 8.899 8.370 -0.000 0.000 0.482 151 M N -0.809 118.787 119.600 -0.007 0.000 2.484 151 M HA 0.313 4.792 4.480 -0.001 0.000 0.289 151 M C -0.927 175.377 176.300 0.006 0.000 1.206 151 M CA -0.531 54.789 55.300 0.034 0.000 0.892 151 M CB 3.347 35.969 32.600 0.037 0.000 1.712 151 M HN -0.315 7.975 8.290 -0.000 0.000 0.462 152 S N 0.909 116.663 115.700 0.091 0.000 2.536 152 S HA 0.734 5.204 4.470 -0.001 0.000 0.271 152 S C -1.189 173.601 174.600 0.316 0.000 1.134 152 S CA -0.647 57.608 58.200 0.091 0.000 0.897 152 S CB 1.007 64.197 63.200 -0.018 0.000 1.094 152 S HN 0.451 8.761 8.310 -0.000 0.000 0.473 153 F N 2.372 122.443 119.950 0.202 0.000 2.535 153 F HA 0.418 4.945 4.527 -0.001 0.000 0.332 153 F C 1.653 177.632 175.800 0.297 0.000 1.208 153 F CA 0.241 58.371 58.000 0.217 0.000 1.330 153 F CB -0.035 39.086 39.000 0.202 0.000 1.167 153 F HN 0.719 9.019 8.300 -0.000 0.000 0.597 154 G N 0.436 109.488 108.800 0.420 0.000 2.510 154 G HA2 0.164 4.123 3.960 -0.001 0.000 0.280 154 G HA3 0.164 4.123 3.960 -0.001 0.000 0.280 154 G C -0.790 174.279 174.900 0.283 0.000 1.386 154 G CA -1.011 44.279 45.100 0.317 0.000 1.047 154 G HN 0.638 8.928 8.290 -0.000 0.000 0.527 155 N N 0.151 118.988 118.700 0.227 0.000 2.402 155 N HA 0.268 5.007 4.740 -0.001 0.000 0.259 155 N C 0.520 176.060 175.510 0.050 0.000 1.167 155 N CA -0.182 53.021 53.050 0.255 0.000 0.949 155 N CB 0.829 39.507 38.487 0.318 0.000 1.212 155 N HN 0.252 8.632 8.380 -0.000 0.000 0.493 156 L N 1.429 122.658 121.223 0.010 0.000 2.766 156 L HA 0.171 4.510 4.340 -0.001 0.000 0.242 156 L C 1.844 178.623 176.870 -0.153 0.000 1.136 156 L CA -0.436 54.346 54.840 -0.097 0.000 0.933 156 L CB -0.085 41.955 42.059 -0.031 0.000 1.241 156 L HN 0.707 8.937 8.230 -0.000 0.000 0.522 157 W N 1.305 122.548 121.300 -0.095 0.000 2.341 157 W HA -0.176 4.484 4.660 -0.001 0.000 0.283 157 W C 1.179 177.703 176.519 0.008 0.000 1.215 157 W CA 0.658 57.959 57.345 -0.074 0.000 1.211 157 W CB -0.814 28.639 29.460 -0.011 0.000 1.131 157 W HN 0.157 8.337 8.180 -0.000 0.000 0.552 158 K N 0.916 120.718 120.400 -0.996 0.000 2.362 158 K HA -0.091 4.228 4.320 -0.001 0.000 0.200 158 K C 0.812 177.243 176.600 -0.281 0.000 1.046 158 K CA 0.973 56.814 56.287 -0.743 0.000 0.952 158 K CB -0.129 31.832 32.500 -0.898 0.000 0.753 158 K HN 0.005 8.255 8.250 -0.000 0.000 0.466 159 K N 1.143 121.431 120.400 -0.186 0.000 2.865 159 K HA 0.036 4.356 4.320 -0.001 0.000 0.215 159 K C 0.018 176.615 176.600 -0.005 0.000 1.120 159 K CA -0.045 56.195 56.287 -0.077 0.000 1.037 159 K CB 0.796 33.244 32.500 -0.088 0.000 1.233 159 K HN -0.062 8.188 8.250 -0.000 0.000 0.577 160 E N 1.858 122.088 120.200 0.051 0.000 2.219 160 E HA -0.235 4.114 4.350 -0.001 0.000 0.198 160 E C 0.616 177.287 176.600 0.118 0.000 0.998 160 E CA 1.447 57.926 56.400 0.132 0.000 0.818 160 E CB 0.394 30.183 29.700 0.148 0.000 0.741 160 E HN 0.525 8.885 8.360 -0.000 0.000 0.477 161 E N 0.638 120.870 120.200 0.053 0.000 2.110 161 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 161 E C 1.695 178.299 176.600 0.008 0.000 0.988 161 E CA 1.026 57.440 56.400 0.023 0.000 0.804 161 E CB -0.144 29.559 29.700 0.005 0.000 0.745 161 E HN 0.392 8.752 8.360 -0.000 0.000 0.458 162 D N 0.223 120.628 120.400 0.009 0.000 2.149 162 D HA -0.176 4.463 4.640 -0.001 0.000 0.198 162 D C 1.816 178.119 176.300 0.007 0.000 0.990 162 D CA 0.909 54.902 54.000 -0.012 0.000 0.839 162 D CB -0.412 40.370 40.800 -0.030 0.000 0.948 162 D HN 0.235 8.605 8.370 -0.000 0.000 0.460 163 Y N 1.324 121.572 120.300 -0.087 0.000 2.163 163 Y HA -0.140 4.409 4.550 -0.001 0.000 0.288 163 Y C 1.959 177.839 175.900 -0.033 0.000 1.136 163 Y CA 0.861 58.910 58.100 -0.085 0.000 1.147 163 Y CB -0.458 37.994 38.460 -0.014 0.000 0.987 163 Y HN -0.161 8.119 8.280 -0.000 0.000 0.509 164 L N 1.066 122.178 121.223 -0.184 0.000 2.127 164 L HA -0.219 4.120 4.340 -0.001 0.000 0.211 164 L C 2.293 179.066 176.870 -0.161 0.000 1.089 164 L CA 1.563 56.262 54.840 -0.235 0.000 0.757 164 L CB -1.328 40.675 42.059 -0.095 0.000 0.899 164 L HN 0.246 8.476 8.230 -0.000 0.000 0.434 165 K N -0.620 119.715 120.400 -0.108 0.000 2.063 165 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 165 K C 2.101 178.641 176.600 -0.099 0.000 1.048 165 K CA 1.112 57.346 56.287 -0.087 0.000 0.928 165 K CB -0.226 32.233 32.500 -0.068 0.000 0.713 165 K HN 0.285 8.535 8.250 -0.000 0.000 0.442 166 L N 0.877 122.008 121.223 -0.154 0.000 2.046 166 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 166 L C 2.410 179.284 176.870 0.008 0.000 1.077 166 L CA 1.112 55.855 54.840 -0.162 0.000 0.747 166 L CB -0.545 41.175 42.059 -0.564 0.000 0.896 166 L HN 0.212 8.442 8.230 -0.000 0.000 0.432 167 L N -0.403 120.793 121.223 -0.045 0.000 2.042 167 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 167 L C 2.267 179.150 176.870 0.023 0.000 1.076 167 L CA 1.192 56.078 54.840 0.077 0.000 0.749 167 L CB -0.719 41.312 42.059 -0.046 0.000 0.893 167 L HN 0.291 8.521 8.230 -0.000 0.000 0.432 168 D N -0.010 120.357 120.400 -0.055 0.000 2.144 168 D HA -0.179 4.461 4.640 -0.001 0.000 0.199 168 D C 2.108 178.380 176.300 -0.046 0.000 0.984 168 D CA 1.042 54.997 54.000 -0.074 0.000 0.834 168 D CB -0.041 40.715 40.800 -0.073 0.000 0.955 168 D HN 0.395 8.765 8.370 -0.000 0.000 0.465 169 E N 0.085 120.279 120.200 -0.010 0.000 2.077 169 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 169 E C 2.324 178.951 176.600 0.044 0.000 0.989 169 E CA 0.516 56.925 56.400 0.015 0.000 0.800 169 E CB -0.007 29.709 29.700 0.027 0.000 0.746 169 E HN 0.313 8.673 8.360 -0.000 0.000 0.452 170 I N 0.908 121.539 120.570 0.101 0.000 2.127 170 I HA -0.315 3.854 4.170 -0.001 0.000 0.241 170 I C 2.399 178.529 176.117 0.021 0.000 1.075 170 I CA 1.144 62.528 61.300 0.141 0.000 1.334 170 I CB -0.395 37.807 38.000 0.336 0.000 1.040 170 I HN 0.106 8.316 8.210 -0.000 0.000 0.405 171 L N 0.760 121.913 121.223 -0.117 0.000 2.042 171 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 171 L C 2.883 179.672 176.870 -0.134 0.000 1.076 171 L CA 1.387 56.072 54.840 -0.258 0.000 0.749 171 L CB -0.753 41.068 42.059 -0.396 0.000 0.893 171 L HN 0.275 8.505 8.230 -0.000 0.000 0.432 172 A N -0.471 122.299 122.820 -0.084 0.000 1.978 172 A HA -0.189 4.131 4.320 -0.001 0.000 0.220 172 A C 2.173 179.739 177.584 -0.031 0.000 1.170 172 A CA 1.635 53.640 52.037 -0.053 0.000 0.636 172 A CB -0.252 18.726 19.000 -0.037 0.000 0.810 172 A HN 0.395 8.545 8.150 -0.000 0.000 0.448 173 E N -1.918 118.274 120.200 -0.014 0.000 2.276 173 E HA 0.362 4.711 4.350 -0.001 0.000 0.193 173 E C -0.215 176.389 176.600 0.006 0.000 0.983 173 E CA 0.176 56.579 56.400 0.005 0.000 0.861 173 E CB 0.167 29.883 29.700 0.027 0.000 0.817 173 E HN 0.326 8.686 8.360 -0.000 0.000 0.485 174 L N 0.000 121.221 121.223 -0.003 0.000 2.949 174 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 174 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 174 L CB 0.000 42.060 42.059 0.001 0.000 0.961 174 L HN 0.000 8.230 8.230 -0.000 0.000 0.502