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 1ryu_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSTTTNEKIT KLYELGGEPE RKMWVDRYLA FTEEKAMGMT NLPAVGRKPL DATA SEQUENCE DLYRLYVSVK EIGGLTQVNK NKKWRELATN LNVGTSSSAA SSLKKQYIQC DATA SEQUENCE LYAFECKIER GEDPPPDIFA 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 S HA 0.000 4.477 4.470 0.012 0.000 0.327 1 S C 0.000 174.609 174.600 0.015 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 S N 1.604 117.314 115.700 0.016 0.000 2.426 2 S HA -0.204 4.279 4.470 0.021 0.000 0.220 2 S C 0.636 175.248 174.600 0.020 0.000 1.040 2 S CA 1.856 60.068 58.200 0.020 0.000 1.094 2 S CB 0.299 63.512 63.200 0.021 0.000 1.072 2 S HN 0.199 8.518 8.310 0.015 0.000 0.415 3 T N -0.728 113.838 114.554 0.019 0.000 0.541 3 T HA -0.280 4.080 4.350 0.017 0.000 0.774 3 T C -1.188 173.526 174.700 0.024 0.000 0.992 3 T CA 1.285 63.396 62.100 0.019 0.000 4.077 3 T CB -0.688 68.189 68.868 0.016 0.000 2.303 3 T HN 0.243 8.494 8.240 0.017 0.000 0.398 4 T N -1.258 113.310 114.554 0.024 0.000 2.888 4 T HA 0.203 4.575 4.350 0.036 0.000 0.284 4 T C 0.347 175.065 174.700 0.031 0.000 1.017 4 T CA -1.755 60.364 62.100 0.031 0.000 1.022 4 T CB 2.311 71.197 68.868 0.031 0.000 1.013 4 T HN 0.009 8.261 8.240 0.020 0.000 0.465 5 T N 3.815 118.391 114.554 0.037 0.000 2.906 5 T HA -0.156 4.213 4.350 0.032 0.000 0.320 5 T C 0.120 174.841 174.700 0.035 0.000 1.088 5 T CA 1.581 63.704 62.100 0.038 0.000 1.120 5 T CB 0.703 69.599 68.868 0.047 0.000 1.000 5 T HN -0.025 8.241 8.240 0.043 0.000 0.550 6 N N 0.574 119.293 118.700 0.032 0.000 2.609 6 N HA -0.174 4.580 4.740 0.023 0.000 0.190 6 N C -0.887 174.643 175.510 0.032 0.000 1.157 6 N CA 1.415 54.482 53.050 0.027 0.000 0.918 6 N CB 0.032 38.533 38.487 0.023 0.000 0.978 6 N HN 0.339 8.737 8.380 0.031 0.000 0.448 7 E N -2.114 118.113 120.200 0.044 0.000 2.044 7 E HA 0.078 4.456 4.350 0.046 0.000 0.282 7 E C -0.709 175.921 176.600 0.051 0.000 1.031 7 E CA -0.723 55.710 56.400 0.054 0.000 0.824 7 E CB -0.120 29.629 29.700 0.082 0.000 1.076 7 E HN -0.689 7.578 8.360 0.048 0.121 0.395 8 K N 7.114 127.534 120.400 0.033 0.000 2.031 8 K HA -0.220 4.112 4.320 0.020 0.000 0.205 8 K C 0.468 177.083 176.600 0.024 0.000 1.049 8 K CA 1.540 57.839 56.287 0.020 0.000 0.939 8 K CB 0.280 32.782 32.500 0.004 0.000 0.717 8 K HN 0.232 8.498 8.250 0.028 0.000 0.438 9 I N -5.658 114.926 120.570 0.024 0.000 3.488 9 I HA 0.079 4.255 4.170 0.010 0.000 0.259 9 I C -0.120 176.024 176.117 0.046 0.000 1.247 9 I CA -0.630 60.681 61.300 0.018 0.000 0.812 9 I CB 0.451 38.449 38.000 -0.003 0.000 1.672 9 I HN -0.321 7.902 8.210 0.022 0.000 0.819 10 T N -2.487 112.065 114.554 -0.004 0.000 3.220 10 T HA -0.041 4.362 4.350 0.090 0.000 0.262 10 T C 1.620 176.066 174.700 -0.423 0.000 0.843 10 T CA 1.322 63.391 62.100 -0.053 0.000 0.838 10 T CB 0.835 69.755 68.868 0.086 0.000 1.262 10 T HN 0.123 8.341 8.240 -0.037 0.000 0.613 11 K N 3.967 124.211 120.400 -0.260 0.000 2.360 11 K HA -0.183 3.911 4.320 -0.378 0.000 0.201 11 K C 1.444 177.876 176.600 -0.280 0.000 1.046 11 K CA 2.411 58.526 56.287 -0.286 0.000 0.940 11 K CB -0.879 31.540 32.500 -0.136 0.000 0.748 11 K HN 0.184 8.354 8.250 -0.133 0.000 0.465 12 L N -0.820 120.283 121.223 -0.200 0.000 2.012 12 L HA -0.298 4.004 4.340 -0.063 0.000 0.210 12 L C 0.656 177.499 176.870 -0.046 0.000 1.073 12 L CA 2.742 57.532 54.840 -0.083 0.000 0.748 12 L CB -0.941 41.117 42.059 -0.003 0.000 0.891 12 L HN -0.233 7.821 8.230 -0.171 0.073 0.431 13 Y N -5.895 114.424 120.300 0.031 0.000 2.584 13 Y HA -0.116 4.452 4.550 0.030 0.000 0.317 13 Y C -0.691 175.222 175.900 0.022 0.000 1.208 13 Y CA -1.266 56.855 58.100 0.035 0.000 1.299 13 Y CB -0.669 37.825 38.460 0.057 0.000 1.047 13 Y HN -0.762 7.383 8.280 -0.226 0.000 0.506 14 E N -3.630 116.521 120.200 -0.081 0.000 2.565 14 E HA 0.075 4.433 4.350 0.013 0.000 0.343 14 E C -2.339 174.201 176.600 -0.099 0.000 0.968 14 E CA -0.714 55.648 56.400 -0.065 0.000 0.773 14 E CB 1.345 30.981 29.700 -0.107 0.000 1.513 14 E HN -0.685 7.340 8.360 -0.185 0.224 0.384 15 L N 2.752 123.944 121.223 -0.053 0.000 2.575 15 L HA 0.253 4.552 4.340 -0.069 0.000 0.228 15 L C -0.728 176.113 176.870 -0.047 0.000 1.075 15 L CA 0.220 55.029 54.840 -0.052 0.000 0.867 15 L CB 1.469 43.509 42.059 -0.031 0.000 1.097 15 L HN 0.150 8.365 8.230 -0.024 0.000 0.485 16 G N -4.552 104.224 108.800 -0.040 0.000 2.701 16 G HA2 0.201 4.135 3.960 -0.044 0.000 0.300 16 G HA3 0.201 4.145 3.960 -0.026 0.000 0.300 16 G C -0.131 174.745 174.900 -0.040 0.000 1.410 16 G CA -0.100 44.978 45.100 -0.037 0.000 1.014 16 G HN -0.628 7.642 8.290 -0.033 0.000 0.509 17 G N 1.480 110.252 108.800 -0.046 0.000 2.284 17 G HA2 -0.145 3.796 3.960 -0.032 0.000 0.216 17 G HA3 -0.145 3.793 3.960 -0.037 0.000 0.216 17 G C -0.188 174.669 174.900 -0.072 0.000 1.009 17 G CA 0.077 45.150 45.100 -0.045 0.000 0.625 17 G HN 0.134 8.396 8.290 -0.047 0.000 0.501 18 E N 0.641 120.778 120.200 -0.106 0.000 3.406 18 E HA 0.495 4.775 4.350 -0.117 0.000 0.210 18 E C -1.635 174.892 176.600 -0.121 0.000 1.167 18 E CA -2.468 53.846 56.400 -0.142 0.000 1.132 18 E CB -0.271 29.267 29.700 -0.270 0.000 1.309 18 E HN 0.279 8.501 8.360 -0.099 0.079 0.424 19 P HA -0.098 4.254 4.420 -0.114 0.000 0.222 19 P C 0.577 177.767 177.300 -0.183 0.000 1.153 19 P CA 1.767 64.793 63.100 -0.124 0.000 0.798 19 P CB 0.447 32.083 31.700 -0.106 0.000 0.796 20 E N -1.129 118.951 120.200 -0.200 0.000 2.046 20 E HA -0.253 3.766 4.350 -0.552 0.000 0.190 20 E C 1.988 178.404 176.600 -0.307 0.000 0.982 20 E CA 3.381 59.550 56.400 -0.385 0.000 0.800 20 E CB -1.185 28.343 29.700 -0.286 0.000 0.756 20 E HN 0.371 8.622 8.360 -0.138 0.027 0.449 21 R N -1.273 119.229 120.500 0.005 0.000 2.090 21 R HA -0.161 4.486 4.340 0.512 0.000 0.228 21 R C 2.221 178.579 176.300 0.097 0.000 1.110 21 R CA 2.706 58.939 56.100 0.222 0.000 0.973 21 R CB -0.396 30.037 30.300 0.221 0.000 0.869 21 R HN 0.116 8.375 8.270 -0.018 0.000 0.440 22 K N -1.173 119.203 120.400 -0.041 0.000 2.211 22 K HA -0.243 4.034 4.320 -0.083 -0.008 0.203 22 K C 1.829 178.403 176.600 -0.044 0.000 1.050 22 K CA 3.004 59.248 56.287 -0.073 0.000 0.945 22 K CB -0.703 31.730 32.500 -0.112 0.000 0.732 22 K HN -0.062 8.116 8.250 -0.081 0.022 0.451 23 M N 0.926 120.474 119.600 -0.086 0.000 2.134 23 M HA -0.291 4.151 4.480 -0.063 0.000 0.262 23 M C 1.600 177.920 176.300 0.034 0.000 1.076 23 M CA 3.418 58.657 55.300 -0.102 0.000 1.143 23 M CB 0.416 32.858 32.600 -0.265 0.000 1.346 23 M HN -0.731 7.351 8.290 -0.138 0.126 0.421 24 W N -1.918 119.422 121.300 0.066 0.000 2.363 24 W HA -0.280 4.447 4.660 0.112 0.000 0.296 24 W C 2.770 179.365 176.519 0.126 0.000 1.212 24 W CA 3.352 60.770 57.345 0.121 0.000 1.260 24 W CB -0.616 28.950 29.460 0.177 0.000 1.131 24 W HN -0.141 8.019 8.180 -0.032 0.000 0.530 25 V N -0.976 119.109 119.914 0.285 0.000 2.548 25 V HA -0.523 3.683 4.120 0.143 0.000 0.249 25 V C 1.060 177.248 176.094 0.157 0.000 1.055 25 V CA 3.650 66.049 62.300 0.165 0.000 1.065 25 V CB -0.153 31.712 31.823 0.071 0.000 0.681 25 V HN 0.144 8.371 8.190 0.259 0.118 0.462 26 D N -0.461 120.003 120.400 0.106 0.000 2.183 26 D HA -0.215 4.452 4.640 0.045 0.000 0.203 26 D C 2.212 178.577 176.300 0.108 0.000 0.969 26 D CA 3.233 57.275 54.000 0.068 0.000 0.842 26 D CB 0.125 40.939 40.800 0.023 0.000 0.957 26 D HN -0.458 7.763 8.370 0.095 0.205 0.484 27 R N -0.585 120.016 120.500 0.169 0.000 2.090 27 R HA -0.248 4.184 4.340 0.153 0.000 0.228 27 R C 2.276 178.727 176.300 0.253 0.000 1.110 27 R CA 3.069 59.289 56.100 0.199 0.000 0.973 27 R CB 0.074 30.517 30.300 0.238 0.000 0.869 27 R HN -0.046 8.226 8.270 0.190 0.112 0.440 28 Y N 1.187 121.570 120.300 0.137 0.000 2.224 28 Y HA -0.342 4.296 4.550 0.147 0.000 0.289 28 Y C 1.447 177.445 175.900 0.163 0.000 1.146 28 Y CA 2.845 61.020 58.100 0.125 0.000 1.182 28 Y CB -0.116 38.335 38.460 -0.016 0.000 0.983 28 Y HN -0.288 8.127 8.280 0.358 0.080 0.524 29 L N -2.220 118.979 121.223 -0.040 0.000 2.109 29 L HA -0.167 3.981 4.340 -0.320 0.000 0.207 29 L C 2.157 178.991 176.870 -0.060 0.000 1.086 29 L CA 2.120 56.878 54.840 -0.137 0.000 0.760 29 L CB -1.118 40.914 42.059 -0.044 0.000 0.910 29 L HN -0.564 7.632 8.230 0.109 0.099 0.437 30 A N -1.165 121.674 122.820 0.032 0.000 2.121 30 A HA -0.091 4.403 4.320 0.007 -0.171 0.218 30 A C 2.366 179.999 177.584 0.081 0.000 1.154 30 A CA 2.292 54.358 52.037 0.047 0.000 0.679 30 A CB -0.776 18.268 19.000 0.073 0.000 0.795 30 A HN -0.193 7.917 8.150 0.067 0.080 0.458 31 F N -0.606 119.312 119.950 -0.054 0.000 2.270 31 F HA -0.180 4.346 4.527 -0.003 0.000 0.295 31 F C 1.176 176.921 175.800 -0.092 0.000 1.087 31 F CA 2.676 60.654 58.000 -0.037 0.000 1.365 31 F CB 0.786 39.803 39.000 0.028 0.000 1.056 31 F HN -0.154 8.158 8.300 0.196 0.105 0.506 32 T N -0.813 113.641 114.554 -0.165 0.000 2.821 32 T HA -0.447 3.726 4.350 -0.295 0.000 0.267 32 T C 1.889 176.466 174.700 -0.205 0.000 1.046 32 T CA 4.221 66.172 62.100 -0.248 0.000 1.139 32 T CB -0.114 68.594 68.868 -0.267 0.000 0.871 32 T HN -0.301 7.776 8.240 -0.120 0.091 0.454 33 E N 0.209 120.320 120.200 -0.147 0.000 2.216 33 E HA -0.227 4.061 4.350 -0.104 0.000 0.192 33 E C 2.830 179.361 176.600 -0.117 0.000 0.988 33 E CA 2.209 58.544 56.400 -0.109 0.000 0.834 33 E CB -0.449 29.209 29.700 -0.070 0.000 0.772 33 E HN -0.387 7.885 8.360 -0.125 0.013 0.479 34 E N 1.916 122.028 120.200 -0.146 0.000 2.058 34 E HA -0.220 4.079 4.350 -0.085 0.000 0.194 34 E C 1.220 177.719 176.600 -0.169 0.000 0.997 34 E CA 2.509 58.823 56.400 -0.143 0.000 0.801 34 E CB -0.134 29.467 29.700 -0.164 0.000 0.746 34 E HN -0.462 7.666 8.360 -0.157 0.138 0.450 35 K N -3.877 116.374 120.400 -0.248 0.000 2.437 35 K HA 0.052 4.278 4.320 -0.157 0.000 0.198 35 K C -1.409 175.104 176.600 -0.144 0.000 1.024 35 K CA -1.081 55.085 56.287 -0.202 0.000 1.148 35 K CB -0.322 32.019 32.500 -0.265 0.000 0.860 35 K HN -0.611 7.435 8.250 -0.340 0.000 0.515 36 A N -2.048 120.695 122.820 -0.129 0.000 2.826 36 A HA -0.353 3.914 4.320 -0.088 0.000 0.274 36 A C 0.082 177.611 177.584 -0.093 0.000 1.443 36 A CA 1.258 53.238 52.037 -0.094 0.000 0.833 36 A CB -1.744 17.213 19.000 -0.071 0.000 1.023 36 A HN -0.235 7.600 8.150 -0.140 0.230 0.600 37 M N -1.104 118.424 119.600 -0.120 0.000 2.267 37 M HA -0.259 4.170 4.480 -0.086 0.000 0.263 37 M C 0.117 176.371 176.300 -0.077 0.000 1.063 37 M CA 1.647 56.886 55.300 -0.101 0.000 1.090 37 M CB 0.654 33.179 32.600 -0.125 0.000 1.392 37 M HN -0.465 7.689 8.290 -0.157 0.042 0.422 38 G N -3.104 105.648 108.800 -0.081 0.000 2.312 38 G HA2 0.063 3.994 3.960 -0.049 0.000 0.279 38 G HA3 0.063 3.990 3.960 -0.055 0.000 0.279 38 G C -2.013 172.850 174.900 -0.062 0.000 2.698 38 G CA -0.193 44.871 45.100 -0.061 0.000 0.764 38 G HN -0.893 7.307 8.290 -0.096 0.032 0.465 39 M N 2.257 121.826 119.600 -0.051 0.000 2.700 39 M HA -0.181 4.266 4.480 -0.055 0.000 0.249 39 M C -1.181 175.098 176.300 -0.035 0.000 1.082 39 M CA 1.555 56.828 55.300 -0.045 0.000 1.077 39 M CB 0.015 32.593 32.600 -0.037 0.000 1.477 39 M HN 0.364 8.625 8.290 -0.047 0.000 0.529 40 T N -3.407 111.128 114.554 -0.030 0.000 2.919 40 T HA 0.066 4.407 4.350 -0.015 0.000 0.282 40 T C -1.474 173.217 174.700 -0.015 0.000 1.020 40 T CA -2.602 59.487 62.100 -0.018 0.000 0.994 40 T CB 1.662 70.522 68.868 -0.012 0.000 1.180 40 T HN -0.822 7.304 8.240 -0.034 0.095 0.566 41 N N -0.227 118.472 118.700 -0.001 0.000 2.454 41 N HA -0.149 4.597 4.740 0.011 0.000 0.260 41 N C -1.060 174.458 175.510 0.012 0.000 1.218 41 N CA 0.903 53.959 53.050 0.011 0.000 0.904 41 N CB 0.100 38.601 38.487 0.024 0.000 1.065 41 N HN 0.067 8.448 8.380 0.002 0.000 0.462 42 L N 0.569 121.804 121.223 0.020 0.000 2.463 42 L HA 0.341 4.694 4.340 0.022 0.000 0.208 42 L C -1.876 175.028 176.870 0.056 0.000 1.082 42 L CA 0.729 55.585 54.840 0.025 0.000 0.997 42 L CB 0.515 42.578 42.059 0.006 0.000 1.953 42 L HN 0.342 8.587 8.230 0.025 0.000 0.499 43 P HA 0.168 4.814 4.420 0.119 -0.154 0.259 43 P C -1.477 175.891 177.300 0.114 0.000 1.480 43 P CA -0.292 62.889 63.100 0.134 0.000 0.842 43 P CB -0.642 31.214 31.700 0.260 0.000 1.513 44 A N -1.185 121.687 122.820 0.086 0.000 2.303 44 A HA 0.122 4.626 4.320 0.089 -0.130 0.317 44 A C -0.393 177.229 177.584 0.064 0.000 1.149 44 A CA -1.771 50.312 52.037 0.077 0.000 0.822 44 A CB 2.133 21.174 19.000 0.067 0.000 1.131 44 A HN -0.979 7.084 8.150 0.072 0.131 0.493 45 V N -1.445 118.505 119.914 0.060 0.000 3.438 45 V HA 0.298 4.450 4.120 0.054 0.000 0.298 45 V C 0.551 176.669 176.094 0.041 0.000 1.148 45 V CA -2.837 59.494 62.300 0.052 0.000 0.994 45 V CB 2.246 34.101 31.823 0.053 0.000 1.236 45 V HN -0.554 7.672 8.190 0.061 0.000 0.455 46 G N -1.334 107.488 108.800 0.036 0.000 2.679 46 G HA2 -0.368 3.609 3.960 0.028 0.000 0.217 46 G HA3 -0.368 3.608 3.960 0.028 0.000 0.217 46 G C 1.343 176.258 174.900 0.025 0.000 1.267 46 G CA 2.189 47.306 45.100 0.029 0.000 0.799 46 G HN 0.413 8.727 8.290 0.039 0.000 0.606 47 R N 1.217 121.730 120.500 0.022 0.000 2.013 47 R HA -0.014 4.337 4.340 0.018 0.000 0.201 47 R C 0.658 176.969 176.300 0.018 0.000 1.312 47 R CA 0.982 57.092 56.100 0.017 0.000 1.076 47 R CB 0.331 30.638 30.300 0.011 0.000 0.817 47 R HN -0.126 8.158 8.270 0.022 0.000 0.494 48 K N -0.634 119.771 120.400 0.009 0.000 2.344 48 K HA -0.053 4.273 4.320 0.009 0.000 0.260 48 K C -0.785 175.830 176.600 0.024 0.000 0.988 48 K CA -0.517 55.773 56.287 0.003 0.000 0.909 48 K CB -1.099 31.381 32.500 -0.034 0.000 0.968 48 K HN 0.024 8.277 8.250 0.004 0.000 0.505 49 P HA -0.074 4.392 4.420 0.076 0.000 0.298 49 P C 0.987 178.342 177.300 0.092 0.000 1.404 49 P CA 0.910 64.061 63.100 0.085 0.000 0.795 49 P CB 0.418 32.204 31.700 0.142 0.000 1.842 50 L N -1.611 119.704 121.223 0.153 0.000 2.005 50 L HA -0.186 4.413 4.340 0.121 -0.186 0.207 50 L C 0.637 177.573 176.870 0.111 0.000 1.072 50 L CA 1.928 56.860 54.840 0.152 0.000 0.744 50 L CB 0.282 42.468 42.059 0.212 0.000 0.895 50 L HN 0.351 8.705 8.230 0.206 0.000 0.433 51 D N -6.944 113.521 120.400 0.109 0.000 2.800 51 D HA -0.356 4.064 4.640 -0.367 0.000 0.232 51 D C 0.429 176.791 176.300 0.103 0.000 1.137 51 D CA 1.158 55.124 54.000 -0.057 0.000 0.718 51 D CB -1.114 39.627 40.800 -0.099 0.000 1.084 51 D HN -0.226 8.293 8.370 0.248 0.000 0.432 52 L N -0.838 120.512 121.223 0.211 0.000 2.042 52 L HA -0.384 3.964 4.340 0.014 0.000 0.210 52 L C 0.330 177.345 176.870 0.241 0.000 1.076 52 L CA 3.058 57.960 54.840 0.103 0.000 0.749 52 L CB -0.143 41.875 42.059 -0.068 0.000 0.893 52 L HN -0.407 7.998 8.230 0.314 0.014 0.432 53 Y N -1.292 119.169 120.300 0.268 0.000 2.145 53 Y HA -0.472 4.301 4.550 0.370 0.000 0.286 53 Y C 1.395 177.427 175.900 0.219 0.000 1.145 53 Y CA 3.626 61.909 58.100 0.305 0.000 1.148 53 Y CB -0.336 38.343 38.460 0.364 0.000 0.981 53 Y HN -0.395 8.245 8.280 0.613 0.008 0.507 54 R N -3.433 117.023 120.500 -0.075 0.000 2.148 54 R HA -0.333 3.745 4.340 -0.436 0.000 0.227 54 R C 2.224 178.470 176.300 -0.089 0.000 1.103 54 R CA 2.819 58.792 56.100 -0.212 0.000 0.983 54 R CB -0.388 29.836 30.300 -0.125 0.000 0.874 54 R HN 0.009 8.346 8.270 0.111 0.000 0.451 55 L N -0.452 120.790 121.223 0.032 0.000 2.375 55 L HA -0.132 4.252 4.340 0.073 0.000 0.215 55 L C 1.062 178.051 176.870 0.198 0.000 1.108 55 L CA 1.805 56.710 54.840 0.108 0.000 0.830 55 L CB -0.235 41.909 42.059 0.142 0.000 0.959 55 L HN 0.065 8.195 8.230 0.067 0.140 0.457 56 Y N 0.723 121.047 120.300 0.040 0.000 2.314 56 Y HA -0.194 4.437 4.550 0.134 0.000 0.294 56 Y C 1.424 177.335 175.900 0.019 0.000 1.119 56 Y CA 2.271 60.425 58.100 0.089 0.000 1.179 56 Y CB 0.023 38.592 38.460 0.180 0.000 1.025 56 Y HN 0.038 8.224 8.280 0.236 0.237 0.541 57 V N -4.023 115.798 119.914 -0.154 0.000 2.719 57 V HA -0.241 3.672 4.120 -0.345 0.000 0.252 57 V C 1.617 177.615 176.094 -0.160 0.000 1.065 57 V CA 2.897 65.038 62.300 -0.263 0.000 1.086 57 V CB -0.600 31.017 31.823 -0.343 0.000 0.700 57 V HN -0.275 7.838 8.190 -0.129 0.000 0.467 58 S N 0.851 116.495 115.700 -0.093 0.000 2.388 58 S HA -0.175 4.248 4.470 -0.078 0.000 0.223 58 S C 1.607 176.190 174.600 -0.028 0.000 1.034 58 S CA 2.863 61.028 58.200 -0.059 0.000 0.963 58 S CB 0.158 63.335 63.200 -0.040 0.000 0.827 58 S HN -0.754 7.395 8.310 -0.071 0.118 0.481 59 V N 2.361 122.299 119.914 0.039 0.000 2.490 59 V HA -0.366 3.775 4.120 0.035 0.000 0.250 59 V C 0.848 176.957 176.094 0.026 0.000 1.061 59 V CA 2.860 65.210 62.300 0.083 0.000 1.064 59 V CB -0.469 31.521 31.823 0.278 0.000 0.670 59 V HN -0.243 7.890 8.190 0.078 0.105 0.461 60 K N -1.335 119.043 120.400 -0.038 0.000 2.057 60 K HA -0.332 3.959 4.320 -0.048 0.000 0.206 60 K C 2.064 178.623 176.600 -0.069 0.000 1.050 60 K CA 3.307 59.545 56.287 -0.083 0.000 0.935 60 K CB -0.168 32.215 32.500 -0.194 0.000 0.715 60 K HN -0.778 7.416 8.250 -0.066 0.017 0.439 61 E N -2.165 117.990 120.200 -0.075 0.000 2.204 61 E HA -0.255 4.058 4.350 -0.062 0.000 0.194 61 E C 2.222 178.789 176.600 -0.055 0.000 0.989 61 E CA 1.790 58.151 56.400 -0.064 0.000 0.824 61 E CB -0.130 29.529 29.700 -0.068 0.000 0.756 61 E HN -0.813 7.496 8.360 -0.086 0.000 0.477 62 I N -3.111 117.427 120.570 -0.053 0.000 2.208 62 I HA -0.454 3.675 4.170 -0.068 0.000 0.245 62 I C 0.583 176.671 176.117 -0.049 0.000 1.097 62 I CA 2.022 63.287 61.300 -0.058 0.000 1.363 62 I CB 0.513 38.474 38.000 -0.065 0.000 1.051 62 I HN -0.187 7.875 8.210 -0.049 0.119 0.413 63 G N -5.293 103.487 108.800 -0.034 0.000 2.977 63 G HA2 -0.047 3.895 3.960 -0.030 0.000 0.211 63 G HA3 -0.047 3.895 3.960 -0.030 0.000 0.211 63 G C -0.896 173.997 174.900 -0.012 0.000 0.994 63 G CA -0.466 44.618 45.100 -0.027 0.000 0.795 63 G HN -0.529 7.737 8.290 -0.029 0.007 0.518 64 G N -0.477 108.326 108.800 0.006 0.000 2.320 64 G HA2 -0.046 3.933 3.960 0.032 0.000 0.274 64 G HA3 -0.046 3.923 3.960 0.014 0.000 0.274 64 G C -1.056 173.888 174.900 0.074 0.000 1.324 64 G CA -0.095 45.023 45.100 0.029 0.000 0.957 64 G HN -0.700 7.593 8.290 0.004 0.000 0.481 65 L N -4.809 116.460 121.223 0.077 0.000 2.354 65 L HA 0.459 4.964 4.340 0.274 0.000 0.212 65 L C 1.104 178.033 176.870 0.099 0.000 1.091 65 L CA 1.767 56.688 54.840 0.135 0.000 0.828 65 L CB -0.867 41.218 42.059 0.043 0.000 0.973 65 L HN 0.289 8.541 8.230 0.037 0.000 0.461 66 T N -3.043 111.538 114.554 0.045 0.000 2.985 66 T HA -0.213 4.166 4.350 0.048 0.000 0.266 66 T C 1.991 176.721 174.700 0.050 0.000 1.076 66 T CA 2.136 64.260 62.100 0.040 0.000 1.135 66 T CB 0.145 69.023 68.868 0.016 0.000 0.890 66 T HN -0.233 8.023 8.240 0.028 0.000 0.480 67 Q N 1.457 121.276 119.800 0.032 0.000 2.119 67 Q HA -0.133 4.212 4.340 0.008 0.000 0.201 67 Q C 0.963 176.969 176.000 0.009 0.000 0.972 67 Q CA 2.550 58.358 55.803 0.008 0.000 0.847 67 Q CB -0.948 27.779 28.738 -0.018 0.000 0.903 67 Q HN 0.184 8.446 8.270 0.029 0.025 0.433 68 V N -2.994 116.930 119.914 0.016 0.000 3.623 68 V HA -0.252 3.836 4.120 -0.054 0.000 0.274 68 V C -0.368 175.862 176.094 0.226 0.000 1.244 68 V CA 0.931 63.231 62.300 -0.001 0.000 1.182 68 V CB -1.547 30.105 31.823 -0.285 0.000 0.925 68 V HN -0.560 7.649 8.190 0.031 0.000 0.462 69 N N -2.216 116.615 118.700 0.219 0.000 2.210 69 N HA 0.120 5.045 4.740 0.308 0.000 0.203 69 N C -0.188 175.501 175.510 0.297 0.000 1.175 69 N CA 0.805 54.014 53.050 0.264 0.000 0.894 69 N CB 1.735 40.318 38.487 0.161 0.000 1.041 69 N HN -0.639 7.602 8.380 0.138 0.222 0.506 70 K N -5.159 115.378 120.400 0.229 0.000 2.614 70 K HA 0.094 4.570 4.320 0.260 0.000 0.198 70 K C 0.010 176.645 176.600 0.059 0.000 1.338 70 K CA 0.317 56.708 56.287 0.173 0.000 1.066 70 K CB 1.653 34.215 32.500 0.103 0.000 1.119 70 K HN -0.561 7.787 8.250 0.164 0.000 0.609 71 N N 1.187 119.873 118.700 -0.023 0.000 2.238 71 N HA -0.004 4.673 4.740 -0.105 0.000 0.222 71 N C -1.070 174.234 175.510 -0.343 0.000 1.133 71 N CA -0.081 52.886 53.050 -0.138 0.000 0.854 71 N CB 0.691 39.111 38.487 -0.110 0.000 1.041 71 N HN -0.239 8.153 8.380 0.020 0.000 0.510 72 K N -4.124 115.907 120.400 -0.615 0.000 3.016 72 K HA -0.374 2.256 4.320 -2.818 0.000 0.262 72 K C -0.071 175.871 176.600 -1.097 0.000 1.043 72 K CA 1.236 56.694 56.287 -1.382 0.000 0.761 72 K CB -2.149 29.837 32.500 -0.856 0.000 1.230 72 K HN 0.172 8.134 8.250 -0.353 0.077 0.485 73 K N -3.055 116.876 120.400 -0.781 0.000 2.486 73 K HA -0.139 3.968 4.320 -0.356 0.000 0.194 73 K C 1.152 177.561 176.600 -0.318 0.000 1.033 73 K CA 1.249 57.283 56.287 -0.422 0.000 1.004 73 K CB -0.365 31.983 32.500 -0.253 0.000 0.798 73 K HN 0.109 7.928 8.250 -0.674 0.027 0.495 74 W N -3.403 117.820 121.300 -0.129 0.000 2.363 74 W HA -0.180 4.368 4.660 -0.187 0.000 0.296 74 W C 1.242 177.717 176.519 -0.073 0.000 1.212 74 W CA 1.278 58.551 57.345 -0.120 0.000 1.260 74 W CB -1.735 27.683 29.460 -0.069 0.000 1.131 74 W HN -0.114 7.169 8.180 -1.384 0.067 0.530 75 R N -0.231 120.259 120.500 -0.016 0.000 2.153 75 R HA -0.216 4.170 4.340 0.076 0.000 0.218 75 R C 1.925 178.187 176.300 -0.065 0.000 1.072 75 R CA 2.939 59.031 56.100 -0.013 0.000 0.990 75 R CB -0.036 30.221 30.300 -0.071 0.000 0.889 75 R HN -0.718 7.360 8.270 -0.303 0.010 0.452 76 E N 0.101 120.224 120.200 -0.130 0.000 2.015 76 E HA -0.258 4.034 4.350 -0.097 0.000 0.191 76 E C 2.458 179.016 176.600 -0.070 0.000 0.991 76 E CA 2.936 59.270 56.400 -0.110 0.000 0.802 76 E CB -0.150 29.462 29.700 -0.147 0.000 0.759 76 E HN -0.511 7.582 8.360 -0.203 0.145 0.447 77 L N -4.162 117.020 121.223 -0.068 0.000 2.187 77 L HA -0.015 4.482 4.340 -0.041 -0.182 0.213 77 L C 2.258 179.125 176.870 -0.005 0.000 1.100 77 L CA 3.119 57.936 54.840 -0.038 0.000 0.765 77 L CB -1.262 40.770 42.059 -0.044 0.000 0.904 77 L HN 0.106 8.278 8.230 -0.096 0.000 0.437 78 A N -2.935 119.891 122.820 0.010 0.000 1.930 78 A HA -0.305 4.038 4.320 0.039 0.000 0.217 78 A C 1.705 179.295 177.584 0.009 0.000 1.175 78 A CA 3.074 55.128 52.037 0.028 0.000 0.627 78 A CB -0.827 18.205 19.000 0.054 0.000 0.815 78 A HN -0.417 7.627 8.150 0.004 0.108 0.443 79 T N -0.843 113.706 114.554 -0.008 0.000 2.942 79 T HA -0.194 4.152 4.350 -0.007 0.000 0.265 79 T C 2.316 177.004 174.700 -0.019 0.000 1.062 79 T CA 3.634 65.725 62.100 -0.015 0.000 1.139 79 T CB -0.362 68.490 68.868 -0.026 0.000 0.883 79 T HN -0.503 7.604 8.240 -0.017 0.122 0.468 80 N N 1.597 120.282 118.700 -0.025 0.000 2.244 80 N HA -0.158 4.563 4.740 -0.031 0.000 0.183 80 N C 1.018 176.513 175.510 -0.025 0.000 1.016 80 N CA 2.709 55.741 53.050 -0.029 0.000 0.866 80 N CB 0.144 38.609 38.487 -0.037 0.000 0.980 80 N HN -0.006 8.239 8.380 -0.026 0.120 0.430 81 L N -4.891 116.322 121.223 -0.016 0.000 2.640 81 L HA 0.160 4.483 4.340 -0.028 0.000 0.230 81 L C -1.563 175.302 176.870 -0.009 0.000 1.123 81 L CA -0.880 53.950 54.840 -0.016 0.000 0.900 81 L CB -0.397 41.658 42.059 -0.006 0.000 1.146 81 L HN -0.720 7.484 8.230 -0.010 0.020 0.484 82 N N -2.865 115.831 118.700 -0.006 0.000 2.467 82 N HA -0.316 4.423 4.740 -0.001 0.000 0.294 82 N C -0.860 174.653 175.510 0.006 0.000 1.361 82 N CA 1.299 54.348 53.050 -0.001 0.000 0.665 82 N CB -0.487 37.997 38.487 -0.004 0.000 0.939 82 N HN -0.789 7.387 8.380 -0.008 0.199 0.520 83 V N -5.106 114.816 119.914 0.013 0.000 3.294 83 V HA 0.371 4.502 4.120 0.019 0.000 0.255 83 V C -0.772 175.335 176.094 0.022 0.000 1.528 83 V CA -0.482 61.831 62.300 0.021 0.000 1.086 83 V CB 2.009 33.851 31.823 0.031 0.000 0.906 83 V HN -0.517 7.680 8.190 0.012 0.000 0.433 84 G N -0.076 108.736 108.800 0.020 0.000 4.197 84 G HA2 -0.117 3.852 3.960 0.016 0.000 0.197 84 G HA3 -0.117 3.858 3.960 0.025 0.000 0.197 84 G C -1.260 173.652 174.900 0.019 0.000 1.033 84 G CA 0.730 45.843 45.100 0.020 0.000 0.876 84 G HN -0.418 7.882 8.290 0.017 0.000 0.314 85 T N -0.684 113.885 114.554 0.024 0.000 8.089 85 T HA -0.279 4.086 4.350 0.026 0.000 0.315 85 T C 0.072 174.786 174.700 0.023 0.000 2.025 85 T CA 1.366 63.478 62.100 0.020 0.000 3.021 85 T CB -0.885 67.985 68.868 0.004 0.000 2.356 85 T HN -0.157 8.102 8.240 0.031 0.000 1.220 86 S N -0.303 115.414 115.700 0.028 0.000 2.355 86 S HA -0.195 4.287 4.470 0.020 0.000 0.210 86 S C 1.335 175.959 174.600 0.040 0.000 1.035 86 S CA 2.690 60.906 58.200 0.027 0.000 1.011 86 S CB 0.038 63.253 63.200 0.025 0.000 1.000 86 S HN 0.015 8.240 8.310 0.029 0.103 0.423 87 S N -1.536 114.194 115.700 0.050 0.000 4.257 87 S HA 0.124 4.645 4.470 0.085 0.000 0.208 87 S C 1.600 176.243 174.600 0.072 0.000 1.152 87 S CA 1.814 60.054 58.200 0.067 0.000 1.110 87 S CB 1.017 64.248 63.200 0.052 0.000 1.434 87 S HN -0.242 8.095 8.310 0.045 0.000 0.509 88 S N 4.207 119.937 115.700 0.050 0.000 2.474 88 S HA -0.133 4.359 4.470 0.037 0.000 0.235 88 S C 1.119 175.749 174.600 0.050 0.000 0.997 88 S CA 2.754 60.978 58.200 0.041 0.000 0.949 88 S CB -0.178 63.039 63.200 0.028 0.000 0.766 88 S HN 0.436 8.771 8.310 0.041 0.000 0.517 89 A N 0.561 123.415 122.820 0.058 0.000 1.930 89 A HA -0.268 4.084 4.320 0.054 0.000 0.217 89 A C 1.133 178.773 177.584 0.093 0.000 1.175 89 A CA 2.662 54.737 52.037 0.063 0.000 0.627 89 A CB -0.880 18.152 19.000 0.053 0.000 0.815 89 A HN 0.027 8.162 8.150 0.055 0.048 0.443 90 A N -1.382 121.518 122.820 0.133 0.000 1.897 90 A HA -0.224 4.235 4.320 0.231 0.000 0.215 90 A C 1.826 179.512 177.584 0.170 0.000 1.181 90 A CA 2.444 54.623 52.037 0.236 0.000 0.620 90 A CB -0.672 18.564 19.000 0.394 0.000 0.821 90 A HN -0.452 7.658 8.150 0.122 0.114 0.443 91 S N -1.890 113.853 115.700 0.071 0.000 2.383 91 S HA -0.263 4.114 4.470 -0.156 0.000 0.227 91 S C 2.242 176.835 174.600 -0.013 0.000 1.026 91 S CA 3.202 61.377 58.200 -0.042 0.000 0.981 91 S CB -0.380 62.793 63.200 -0.044 0.000 0.818 91 S HN -0.621 7.742 8.310 0.089 0.000 0.472 92 S N 2.377 118.094 115.700 0.029 0.000 2.357 92 S HA -0.141 4.342 4.470 0.023 0.000 0.221 92 S C 2.155 176.793 174.600 0.062 0.000 1.031 92 S CA 2.745 60.967 58.200 0.037 0.000 0.982 92 S CB -0.271 62.953 63.200 0.040 0.000 0.853 92 S HN -0.126 8.196 8.310 0.042 0.013 0.458 93 L N 0.028 121.303 121.223 0.087 0.000 2.275 93 L HA -0.185 4.226 4.340 0.117 0.000 0.215 93 L C 1.907 178.873 176.870 0.161 0.000 1.119 93 L CA 1.827 56.740 54.840 0.122 0.000 0.790 93 L CB -1.274 40.858 42.059 0.122 0.000 0.919 93 L HN 0.129 8.302 8.230 0.087 0.110 0.443 94 K N 0.484 120.950 120.400 0.110 0.000 2.062 94 K HA -0.277 4.135 4.320 0.152 0.000 0.205 94 K C 1.941 178.611 176.600 0.118 0.000 1.051 94 K CA 2.794 59.126 56.287 0.076 0.000 0.941 94 K CB -0.545 31.849 32.500 -0.176 0.000 0.719 94 K HN -0.082 8.061 8.250 0.074 0.152 0.440 95 K N -1.341 119.095 120.400 0.060 0.000 2.228 95 K HA -0.231 4.118 4.320 0.049 0.000 0.202 95 K C 2.528 179.179 176.600 0.085 0.000 1.051 95 K CA 2.756 59.075 56.287 0.053 0.000 0.960 95 K CB -0.271 32.237 32.500 0.014 0.000 0.743 95 K HN -0.621 7.649 8.250 0.033 0.000 0.458 96 Q N -1.722 118.144 119.800 0.109 0.000 2.245 96 Q HA -0.167 4.226 4.340 0.089 0.000 0.201 96 Q C 2.081 178.166 176.000 0.142 0.000 0.955 96 Q CA 2.102 57.972 55.803 0.112 0.000 0.870 96 Q CB -0.176 28.625 28.738 0.106 0.000 0.945 96 Q HN 0.000 8.229 8.270 0.108 0.106 0.461 97 Y N 1.840 122.181 120.300 0.070 0.000 2.220 97 Y HA -0.363 4.224 4.550 0.063 0.000 0.291 97 Y C 1.498 177.462 175.900 0.108 0.000 1.129 97 Y CA 3.793 61.942 58.100 0.082 0.000 1.161 97 Y CB 0.027 38.550 38.460 0.105 0.000 0.997 97 Y HN -0.138 8.107 8.280 0.297 0.213 0.522 98 I N -4.539 116.071 120.570 0.066 0.000 2.439 98 I HA -0.421 3.733 4.170 -0.027 0.000 0.251 98 I C 1.501 177.636 176.117 0.030 0.000 1.139 98 I CA 2.782 64.122 61.300 0.068 0.000 1.438 98 I CB -0.463 37.670 38.000 0.221 0.000 1.085 98 I HN -0.825 7.531 8.210 0.243 0.000 0.427 99 Q N -0.334 119.486 119.800 0.033 0.000 2.079 99 Q HA -0.260 4.113 4.340 0.055 0.000 0.200 99 Q C 2.666 178.726 176.000 0.101 0.000 0.974 99 Q CA 3.197 59.040 55.803 0.067 0.000 0.840 99 Q CB -0.331 28.455 28.738 0.080 0.000 0.898 99 Q HN -0.421 7.779 8.270 0.055 0.103 0.430 100 C N -1.999 117.292 119.300 -0.016 0.000 2.489 100 C HA -0.213 4.152 4.460 -0.159 0.000 0.279 100 C C 0.824 175.518 174.990 -0.494 0.000 1.266 100 C CA 3.603 62.471 59.018 -0.250 0.000 1.707 100 C CB 0.320 27.923 27.740 -0.229 0.000 2.059 100 C HN -0.232 7.988 8.230 -0.018 0.000 0.481 101 L N -3.581 117.458 121.223 -0.307 0.000 2.583 101 L HA 0.045 4.458 4.340 0.122 0.000 0.165 101 L C 1.032 177.926 176.870 0.039 0.000 1.560 101 L CA 0.369 55.149 54.840 -0.101 0.000 3.120 101 L CB -0.146 41.769 42.059 -0.240 0.000 2.974 101 L HN -0.078 7.954 8.230 -0.331 0.000 0.955 102 Y N -2.761 117.435 120.300 -0.174 0.000 2.740 102 Y HA -0.582 3.909 4.550 -0.097 0.000 0.477 102 Y C 0.944 176.804 175.900 -0.068 0.000 1.087 102 Y CA 3.411 61.450 58.100 -0.101 0.000 2.923 102 Y CB -1.088 37.332 38.460 -0.066 0.000 1.083 102 Y HN 0.257 8.427 8.280 -0.182 0.000 0.601 103 A N -1.823 121.178 122.820 0.301 0.000 1.972 103 A HA -0.293 4.121 4.320 0.156 0.000 0.219 103 A C 1.533 179.111 177.584 -0.011 0.000 1.169 103 A CA 2.478 54.603 52.037 0.148 0.000 0.635 103 A CB -0.566 18.536 19.000 0.170 0.000 0.810 103 A HN 0.002 8.356 8.150 0.340 0.000 0.446 104 F N -1.345 118.498 119.950 -0.178 0.000 2.367 104 F HA -0.240 4.093 4.527 -0.322 0.000 0.298 104 F C 0.019 175.620 175.800 -0.332 0.000 1.094 104 F CA 2.305 60.119 58.000 -0.310 0.000 1.409 104 F CB 0.300 39.043 39.000 -0.429 0.000 1.064 104 F HN -0.319 7.945 8.300 0.159 0.132 0.528 105 E N -0.423 119.562 120.200 -0.359 0.000 2.118 105 E HA -0.329 3.664 4.350 -0.596 0.000 0.195 105 E C 1.275 177.617 176.600 -0.430 0.000 0.992 105 E CA 3.001 59.141 56.400 -0.433 0.000 0.804 105 E CB -0.302 29.249 29.700 -0.248 0.000 0.741 105 E HN -0.340 7.782 8.360 -0.108 0.173 0.458 106 C N -2.925 116.187 119.300 -0.313 0.000 2.514 106 C HA -0.078 4.410 4.460 -0.229 -0.165 0.271 106 C C 0.278 175.084 174.990 -0.307 0.000 1.399 106 C CA 1.103 59.973 59.018 -0.247 0.000 1.765 106 C CB 0.464 28.121 27.740 -0.138 0.000 1.893 106 C HN -0.776 7.300 8.230 -0.243 0.009 0.531 107 K N -1.738 118.403 120.400 -0.432 0.000 2.446 107 K HA 0.069 4.368 4.320 -0.311 -0.165 0.203 107 K C -0.909 175.231 176.600 -0.767 0.000 1.027 107 K CA 0.655 56.670 56.287 -0.454 0.000 1.166 107 K CB 0.118 32.403 32.500 -0.358 0.000 0.869 107 K HN -0.715 7.139 8.250 -0.469 0.115 0.504 108 I N -3.506 116.529 120.570 -0.891 0.000 5.046 108 I HA 0.090 3.462 4.170 -1.330 0.000 0.341 108 I C -1.015 174.715 176.117 -0.645 0.000 1.257 108 I CA -0.015 60.604 61.300 -1.134 0.000 1.421 108 I CB 2.056 39.024 38.000 -1.720 0.000 1.495 108 I HN -0.479 7.186 8.210 -0.699 0.125 0.518 109 E N 0.434 120.370 120.200 -0.440 0.000 2.378 109 E HA -0.061 4.167 4.350 -0.203 0.000 0.200 109 E C 0.193 176.686 176.600 -0.178 0.000 0.882 109 E CA 0.973 57.226 56.400 -0.244 0.000 1.061 109 E CB 1.926 31.512 29.700 -0.190 0.000 1.049 109 E HN -0.608 7.459 8.360 -0.473 0.010 0.494 110 R N 1.577 121.969 120.500 -0.180 0.000 2.288 110 R HA -0.137 4.146 4.340 -0.094 0.000 0.330 110 R C 1.229 177.468 176.300 -0.102 0.000 1.069 110 R CA 1.294 57.324 56.100 -0.118 0.000 0.941 110 R CB -0.779 29.460 30.300 -0.101 0.000 0.998 110 R HN -0.430 7.682 8.270 -0.224 0.024 0.452 111 G N 9.347 118.104 108.800 -0.072 0.000 2.454 111 G HA2 -0.409 3.527 3.960 -0.039 0.000 0.225 111 G HA3 -0.409 3.531 3.960 -0.033 0.000 0.225 111 G C -0.419 174.461 174.900 -0.034 0.000 1.138 111 G CA 1.101 46.175 45.100 -0.044 0.000 0.667 111 G HN 0.645 9.086 8.290 -0.071 -0.194 0.512 112 E N 1.581 121.742 120.200 -0.066 0.000 2.110 112 E HA -0.190 4.199 4.350 0.065 0.000 0.193 112 E C 0.020 176.630 176.600 0.017 0.000 0.988 112 E CA 1.343 57.731 56.400 -0.021 0.000 0.804 112 E CB -0.160 29.428 29.700 -0.187 0.000 0.745 112 E HN -0.376 7.807 8.360 -0.120 0.106 0.458 113 D N 0.627 121.006 120.400 -0.035 0.000 2.520 113 D HA -0.166 4.483 4.640 0.015 0.000 0.243 113 D C -1.447 174.854 176.300 0.002 0.000 1.160 113 D CA -1.226 52.767 54.000 -0.012 0.000 0.877 113 D CB -0.246 40.531 40.800 -0.039 0.000 1.150 113 D HN -0.714 7.603 8.370 -0.079 0.006 0.494 114 P HA -0.142 4.299 4.420 0.035 0.000 0.240 114 P C -2.365 174.927 177.300 -0.014 0.000 1.079 114 P CA -0.341 62.770 63.100 0.019 0.000 0.839 114 P CB -0.607 31.104 31.700 0.019 0.000 0.750 115 P HA -0.115 4.259 4.420 -0.078 0.000 0.231 115 P C -1.345 175.910 177.300 -0.076 0.000 1.048 115 P CA -0.445 62.622 63.100 -0.056 0.000 0.925 115 P CB -0.031 31.649 31.700 -0.034 0.000 0.852 116 P HA -0.114 4.265 4.420 -0.069 0.000 0.235 116 P C -0.998 176.222 177.300 -0.133 0.000 1.720 116 P CA -0.440 62.599 63.100 -0.101 0.000 1.003 116 P CB -1.336 30.301 31.700 -0.106 0.000 1.968 117 D N -1.925 118.411 120.400 -0.106 0.000 3.018 117 D HA -0.507 4.149 4.640 -0.068 -0.056 0.224 117 D C -0.878 175.301 176.300 -0.202 0.000 1.185 117 D CA 1.255 55.194 54.000 -0.102 0.000 0.858 117 D CB -0.470 40.290 40.800 -0.066 0.000 1.112 117 D HN 0.482 8.750 8.370 -0.078 0.055 0.415 118 I N -0.279 120.096 120.570 -0.325 0.000 2.992 118 I HA -0.352 3.218 4.170 -1.000 0.000 0.309 118 I C -0.092 175.589 176.117 -0.727 0.000 1.170 118 I CA 1.117 61.965 61.300 -0.753 0.000 1.862 118 I CB -1.263 36.383 38.000 -0.590 0.000 1.579 118 I HN -0.016 7.959 8.210 -0.237 0.094 0.885 119 F N 1.803 121.755 119.950 0.004 0.000 3.048 119 F HA -0.415 4.114 4.527 0.004 0.000 0.287 119 F C -1.098 174.706 175.800 0.006 0.000 0.796 119 F CA 0.260 58.262 58.000 0.004 0.000 1.111 119 F CB -3.431 35.572 39.000 0.004 0.000 1.320 119 F HN 0.181 8.189 8.300 -0.474 0.008 0.430 120 A N 0.000 122.844 122.820 0.039 0.000 2.254 120 A HA 0.000 4.349 4.320 0.049 0.000 0.244 120 A CA 0.000 52.055 52.037 0.030 0.000 0.836 120 A CB 0.000 19.026 19.000 0.044 0.000 0.831 120 A HN 0.000 7.960 8.150 -0.061 0.154 0.486