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 2rpc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQPI KQELSCKWID EAQLSRPKKS CDRTFSTMHE LVTHVTMEHV DATA SEQUENCE GGPEQNNHVC YWEECPREGK SFKAKYKLVN HIRVHTGEKP FPCPFPGCGK DATA SEQUENCE IFARSENLKI HKRTHTGEKP FKCEFEGCDR RFANSSDRKK HMHVHTSDKS DATA SEQUENCE GPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N -0.034 115.663 115.700 -0.005 0.000 2.558 2 S HA 0.632 5.099 4.470 -0.005 0.000 0.277 2 S C -1.283 173.315 174.600 -0.003 0.000 1.143 2 S CA -0.847 57.350 58.200 -0.004 0.000 0.865 2 S CB 2.223 65.421 63.200 -0.004 0.000 1.102 2 S HN 0.925 9.232 8.310 -0.005 0.000 0.454 3 S N 0.909 116.608 115.700 -0.003 0.000 2.570 3 S HA 0.097 4.567 4.470 -0.000 0.000 0.270 3 S C 0.326 174.926 174.600 0.000 0.000 1.149 3 S CA -0.500 57.700 58.200 -0.001 0.000 0.837 3 S CB 1.713 64.912 63.200 -0.001 0.000 1.124 3 S HN 0.248 8.556 8.310 -0.003 0.000 0.465 4 G N 0.330 109.132 108.800 0.002 0.000 2.403 4 G HA2 -0.136 3.826 3.960 0.003 0.000 0.216 4 G HA3 -0.136 3.827 3.960 0.005 0.000 0.216 4 G C -0.328 174.574 174.900 0.004 0.000 1.154 4 G CA 0.377 45.479 45.100 0.004 0.000 0.784 4 G HN 0.316 8.608 8.290 0.003 0.000 0.538 5 S N -0.934 114.769 115.700 0.005 0.000 3.486 5 S HA -0.304 4.170 4.470 0.008 0.000 0.371 5 S C -0.986 173.619 174.600 0.008 0.000 1.001 5 S CA 0.294 58.498 58.200 0.006 0.000 1.164 5 S CB -0.650 62.552 63.200 0.003 0.000 0.911 5 S HN -0.169 8.144 8.310 0.005 0.000 0.472 6 S N 0.786 116.492 115.700 0.010 0.000 2.525 6 S HA -0.114 4.361 4.470 0.009 0.000 0.285 6 S C 0.978 175.586 174.600 0.013 0.000 1.283 6 S CA 1.113 59.320 58.200 0.011 0.000 1.072 6 S CB 0.460 63.667 63.200 0.012 0.000 0.867 6 S HN -0.395 7.914 8.310 0.010 0.007 0.492 7 G N 3.285 112.093 108.800 0.012 0.000 2.569 7 G HA2 -0.244 3.724 3.960 0.013 0.000 0.259 7 G HA3 -0.244 3.726 3.960 0.017 0.000 0.259 7 G C -1.553 173.357 174.900 0.015 0.000 1.263 7 G CA -0.216 44.893 45.100 0.014 0.000 0.928 7 G HN 0.002 8.298 8.290 0.010 0.000 0.572 8 Q N 2.499 122.310 119.800 0.019 0.000 2.309 8 Q HA 0.432 4.782 4.340 0.017 0.000 0.264 8 Q C -1.288 174.728 176.000 0.026 0.000 1.008 8 Q CA -2.069 53.746 55.803 0.020 0.000 0.853 8 Q CB 0.873 29.624 28.738 0.021 0.000 1.314 8 Q HN 0.126 8.408 8.270 0.020 0.000 0.448 9 P HA 0.129 4.567 4.420 0.031 0.000 0.306 9 P C -0.813 176.509 177.300 0.037 0.000 1.301 9 P CA -0.637 62.480 63.100 0.029 0.000 0.744 9 P CB 0.801 32.514 31.700 0.022 0.000 1.400 10 I N -0.957 119.637 120.570 0.039 0.000 2.385 10 I HA 0.228 4.433 4.170 0.058 0.000 0.294 10 I C -0.199 175.945 176.117 0.044 0.000 0.988 10 I CA -0.638 60.693 61.300 0.050 0.000 1.265 10 I CB 0.080 38.115 38.000 0.058 0.000 1.388 10 I HN -0.159 8.070 8.210 0.031 0.000 0.480 11 K N 7.360 127.790 120.400 0.050 0.000 2.273 11 K HA 0.113 4.460 4.320 0.046 0.000 0.287 11 K C -0.552 176.080 176.600 0.054 0.000 1.089 11 K CA -0.423 55.893 56.287 0.048 0.000 0.909 11 K CB -0.431 32.096 32.500 0.045 0.000 1.123 11 K HN 0.230 8.513 8.250 0.055 0.000 0.473 12 Q N 5.943 125.775 119.800 0.053 0.000 2.309 12 Q HA 0.226 4.603 4.340 0.061 0.000 0.264 12 Q C -1.405 174.638 176.000 0.071 0.000 1.008 12 Q CA -0.896 54.942 55.803 0.058 0.000 0.853 12 Q CB 2.339 31.102 28.738 0.043 0.000 1.314 12 Q HN 0.038 8.338 8.270 0.050 0.000 0.448 13 E N 3.127 123.374 120.200 0.078 0.000 2.231 13 E HA 0.327 4.889 4.350 0.109 -0.147 0.277 13 E C -0.856 175.814 176.600 0.117 0.000 0.999 13 E CA -0.891 55.567 56.400 0.097 0.000 0.827 13 E CB 1.161 30.910 29.700 0.082 0.000 1.101 13 E HN 0.095 8.499 8.360 0.072 0.000 0.393 14 L N 2.656 123.980 121.223 0.168 0.000 2.286 14 L HA 0.491 4.916 4.340 0.141 0.000 0.265 14 L C -1.515 175.509 176.870 0.256 0.000 1.012 14 L CA -0.948 54.000 54.840 0.181 0.000 0.818 14 L CB 2.406 44.542 42.059 0.129 0.000 1.337 14 L HN -0.471 7.882 8.230 0.205 0.000 0.438 15 S N -1.979 113.868 115.700 0.246 0.000 2.562 15 S HA 0.323 4.999 4.470 0.343 0.000 0.274 15 S C -0.717 174.060 174.600 0.294 0.000 1.160 15 S CA -0.189 58.172 58.200 0.268 0.000 0.933 15 S CB 1.564 64.868 63.200 0.174 0.000 1.100 15 S HN 0.076 8.515 8.310 0.215 0.000 0.468 16 C N 5.788 125.279 119.300 0.317 0.000 2.206 16 C HA 0.319 5.008 4.460 0.382 0.000 0.324 16 C C -0.419 174.498 174.990 -0.123 0.000 1.120 16 C CA -2.867 56.306 59.018 0.260 0.000 1.546 16 C CB -0.782 27.291 27.740 0.556 0.000 2.023 16 C HN 0.585 9.043 8.230 0.381 0.000 0.448 17 K N 4.884 124.890 120.400 -0.655 0.000 2.228 17 K HA 0.033 4.180 4.320 -0.288 0.000 0.284 17 K C -1.118 174.899 176.600 -0.972 0.000 1.088 17 K CA -1.559 54.314 56.287 -0.690 0.000 0.941 17 K CB -1.323 30.798 32.500 -0.632 0.000 1.158 17 K HN 0.310 8.162 8.250 -0.664 0.000 0.438 18 W N 6.773 127.735 121.300 -0.564 0.000 2.294 18 W HA 0.374 4.834 4.660 -0.578 -0.148 0.314 18 W C -1.427 174.959 176.519 -0.221 0.000 1.044 18 W CA -1.076 55.990 57.345 -0.465 0.000 1.284 18 W CB 1.774 30.901 29.460 -0.555 0.000 1.231 18 W HN -0.201 8.049 8.180 -0.009 -0.075 0.419 19 I N 9.358 129.783 120.570 -0.242 0.000 2.347 19 I HA 0.246 4.605 4.170 -0.006 -0.192 0.283 19 I C -1.261 174.808 176.117 -0.079 0.000 1.058 19 I CA -1.135 60.107 61.300 -0.097 0.000 1.202 19 I CB 0.301 38.224 38.000 -0.127 0.000 1.386 19 I HN -0.154 7.758 8.210 -0.497 0.000 0.475 20 D N 6.825 127.253 120.400 0.048 0.000 2.371 20 D HA -0.113 4.422 4.640 -0.175 0.000 0.256 20 D C 0.829 177.025 176.300 -0.173 0.000 1.193 20 D CA -0.088 53.881 54.000 -0.052 0.000 0.881 20 D CB 1.231 42.082 40.800 0.084 0.000 1.143 20 D HN 0.119 8.572 8.370 0.139 0.000 0.473 21 E N 5.875 125.856 120.200 -0.365 0.000 2.216 21 E HA -0.187 4.070 4.350 -0.156 0.000 0.192 21 E C 0.229 176.725 176.600 -0.174 0.000 0.988 21 E CA 1.847 58.099 56.400 -0.246 0.000 0.834 21 E CB -0.403 29.130 29.700 -0.279 0.000 0.772 21 E HN 0.495 8.437 8.360 -0.696 0.000 0.479 22 A N -2.171 120.533 122.820 -0.195 0.000 2.235 22 A HA -0.035 4.233 4.320 -0.086 0.000 0.208 22 A C -0.231 177.318 177.584 -0.057 0.000 1.172 22 A CA -0.071 51.904 52.037 -0.104 0.000 0.786 22 A CB 0.082 19.030 19.000 -0.087 0.000 0.804 22 A HN -0.614 7.581 8.150 -0.293 -0.220 0.479 23 Q N -1.226 118.541 119.800 -0.055 0.000 2.300 23 Q HA -0.231 4.113 4.340 -0.010 -0.010 0.280 23 Q C -0.158 175.830 176.000 -0.021 0.000 1.033 23 Q CA 0.371 56.160 55.803 -0.023 0.000 0.903 23 Q CB 0.321 29.052 28.738 -0.012 0.000 1.195 23 Q HN -0.850 7.147 8.270 -0.082 0.225 0.386 24 L N 2.430 123.646 121.223 -0.011 0.000 2.611 24 L HA 0.108 4.440 4.340 -0.014 0.000 0.229 24 L C -0.212 176.654 176.870 -0.007 0.000 1.137 24 L CA 0.021 54.855 54.840 -0.010 0.000 0.901 24 L CB -0.088 41.967 42.059 -0.007 0.000 1.098 24 L HN 0.178 8.404 8.230 -0.006 0.000 0.456 25 S N 0.164 115.861 115.700 -0.005 0.000 2.449 25 S HA 0.148 4.617 4.470 -0.003 0.000 0.310 25 S C -1.104 173.493 174.600 -0.004 0.000 1.096 25 S CA -0.641 57.557 58.200 -0.002 0.000 1.095 25 S CB 1.211 64.412 63.200 0.002 0.000 1.007 25 S HN -0.450 7.773 8.310 -0.005 0.084 0.474 26 R N 2.861 123.358 120.500 -0.004 0.000 2.854 26 R HA 0.380 4.803 4.340 -0.007 -0.087 0.271 26 R C -1.808 174.490 176.300 -0.003 0.000 0.996 26 R CA -3.042 53.055 56.100 -0.005 0.000 0.961 26 R CB 0.657 30.953 30.300 -0.007 0.000 1.182 26 R HN 0.321 8.589 8.270 -0.004 0.000 0.479 27 P HA 0.233 4.649 4.420 -0.007 0.000 0.272 27 P C -1.427 175.869 177.300 -0.007 0.000 1.223 27 P CA -0.509 62.588 63.100 -0.005 0.000 0.784 27 P CB 0.700 32.398 31.700 -0.004 0.000 0.923 28 K N -0.151 120.242 120.400 -0.011 0.000 2.510 28 K HA -0.335 4.214 4.320 -0.014 -0.238 0.272 28 K C 0.494 177.088 176.600 -0.010 0.000 1.025 28 K CA 1.111 57.389 56.287 -0.015 0.000 1.134 28 K CB -0.585 31.901 32.500 -0.024 0.000 0.827 28 K HN 0.141 8.384 8.250 -0.012 0.000 0.485 29 K N 5.249 125.648 120.400 -0.002 0.000 2.123 29 K HA 0.185 4.505 4.320 -0.000 0.000 0.248 29 K C -0.723 175.885 176.600 0.013 0.000 0.969 29 K CA -0.834 55.457 56.287 0.006 0.000 0.882 29 K CB 2.252 34.761 32.500 0.016 0.000 1.080 29 K HN 0.489 9.121 8.250 0.001 -0.382 0.441 30 S N -0.829 114.878 115.700 0.012 0.000 2.648 30 S HA 0.492 5.204 4.470 0.024 -0.228 0.305 30 S C -0.325 174.317 174.600 0.070 0.000 1.094 30 S CA -1.850 56.359 58.200 0.015 0.000 0.983 30 S CB 1.876 65.047 63.200 -0.048 0.000 1.101 30 S HN -0.005 8.310 8.310 0.008 0.000 0.514 31 C N 2.174 121.556 119.300 0.138 0.000 2.610 31 C HA -0.073 4.492 4.460 0.175 0.000 0.382 31 C C -0.230 174.835 174.990 0.125 0.000 1.287 31 C CA 0.165 59.306 59.018 0.205 0.000 1.640 31 C CB -1.230 26.782 27.740 0.454 0.000 2.335 31 C HN 0.283 8.602 8.230 0.134 -0.009 0.577 32 D N 9.236 129.677 120.400 0.069 0.000 2.339 32 D HA 0.016 4.673 4.640 0.030 0.000 0.241 32 D C -0.685 175.606 176.300 -0.016 0.000 1.183 32 D CA 0.699 54.714 54.000 0.025 0.000 0.859 32 D CB 0.270 41.074 40.800 0.006 0.000 1.067 32 D HN 0.096 8.505 8.370 0.065 0.000 0.484 33 R N 4.697 125.177 120.500 -0.032 0.000 2.774 33 R HA 0.204 4.421 4.340 -0.205 0.000 0.279 33 R C -2.525 173.673 176.300 -0.170 0.000 1.022 33 R CA 0.063 56.055 56.100 -0.180 0.000 0.855 33 R CB 2.106 32.218 30.300 -0.313 0.000 1.279 33 R HN -0.008 8.272 8.270 0.017 0.000 0.485 34 T N -2.508 111.777 114.554 -0.448 0.000 2.816 34 T HA 0.535 5.112 4.350 0.136 -0.145 0.299 34 T C -1.741 172.556 174.700 -0.672 0.000 1.230 34 T CA -1.644 60.309 62.100 -0.245 0.000 1.007 34 T CB 2.348 71.170 68.868 -0.076 0.000 1.289 34 T HN -0.164 7.693 8.240 -0.638 0.000 0.508 35 F N -1.814 118.122 119.950 -0.024 0.000 2.645 35 F HA 0.297 4.808 4.527 -0.027 0.000 0.310 35 F C 0.229 176.035 175.800 0.008 0.000 1.102 35 F CA -1.226 56.766 58.000 -0.014 0.000 0.952 35 F CB 2.616 41.612 39.000 -0.006 0.000 1.326 35 F HN -0.212 8.313 8.300 0.376 0.000 0.456 36 S N -1.174 114.642 115.700 0.193 0.000 2.486 36 S HA 0.118 4.650 4.470 0.103 0.000 0.220 36 S C -0.138 174.533 174.600 0.118 0.000 1.011 36 S CA 1.322 59.594 58.200 0.119 0.000 0.921 36 S CB 0.774 64.019 63.200 0.074 0.000 0.785 36 S HN 0.270 8.697 8.310 0.195 0.000 0.517 37 T N -6.971 107.671 114.554 0.148 0.000 2.901 37 T HA 0.269 4.670 4.350 0.084 0.000 0.293 37 T C 0.454 175.209 174.700 0.092 0.000 1.084 37 T CA -2.472 59.693 62.100 0.109 0.000 1.008 37 T CB 2.787 71.716 68.868 0.102 0.000 1.170 37 T HN -0.837 7.526 8.240 0.205 0.000 0.509 38 M N 0.856 120.492 119.600 0.059 0.000 2.077 38 M HA -0.299 4.159 4.480 -0.037 0.000 0.261 38 M C 1.603 177.907 176.300 0.006 0.000 1.070 38 M CA 2.370 57.675 55.300 0.008 0.000 1.125 38 M CB -0.407 32.200 32.600 0.011 0.000 1.339 38 M HN 0.488 8.816 8.290 0.063 0.000 0.409 39 H N -1.542 117.517 119.070 -0.018 0.000 2.325 39 H HA -0.456 4.089 4.556 -0.019 0.000 0.293 39 H C 2.443 177.771 175.328 0.000 0.000 1.106 39 H CA 4.620 60.662 56.048 -0.009 0.000 1.247 39 H CB -0.305 29.462 29.762 0.008 0.000 1.359 39 H HN 0.152 8.543 8.280 0.184 0.000 0.488 40 E N -2.796 117.506 120.200 0.170 0.000 2.118 40 E HA -0.354 4.128 4.350 0.220 0.000 0.195 40 E C 2.599 179.219 176.600 0.034 0.000 0.992 40 E CA 2.663 59.182 56.400 0.198 0.000 0.804 40 E CB -0.451 29.438 29.700 0.315 0.000 0.741 40 E HN -0.543 7.940 8.360 0.204 -0.001 0.458 41 L N -0.649 120.366 121.223 -0.348 0.000 2.217 41 L HA -0.157 2.919 4.340 -2.107 0.000 0.211 41 L C 1.297 177.958 176.870 -0.349 0.000 1.107 41 L CA 2.557 56.820 54.840 -0.962 0.000 0.783 41 L CB -0.246 41.300 42.059 -0.855 0.000 0.919 41 L HN -0.240 7.751 8.230 -0.189 0.126 0.442 42 V N 1.347 121.138 119.914 -0.206 0.000 2.255 42 V HA -0.526 3.534 4.120 -0.101 0.000 0.243 42 V C 2.401 178.433 176.094 -0.103 0.000 1.038 42 V CA 4.572 66.780 62.300 -0.153 0.000 1.008 42 V CB -0.251 31.427 31.823 -0.242 0.000 0.645 42 V HN 0.025 7.937 8.190 -0.202 0.157 0.449 43 T N 0.470 114.952 114.554 -0.121 0.000 2.778 43 T HA -0.393 3.910 4.350 -0.078 0.000 0.269 43 T C 1.880 176.594 174.700 0.025 0.000 1.050 43 T CA 4.565 66.637 62.100 -0.046 0.000 1.137 43 T CB -0.567 68.303 68.868 0.004 0.000 0.860 43 T HN -0.083 8.044 8.240 -0.188 0.000 0.468 44 H N 2.134 121.193 119.070 -0.018 0.000 2.287 44 H HA -0.084 4.506 4.556 -0.014 -0.043 0.309 44 H C 1.578 176.882 175.328 -0.040 0.000 1.059 44 H CA 3.414 59.466 56.048 0.006 0.000 1.357 44 H CB 0.435 30.324 29.762 0.211 0.000 1.409 44 H HN -0.758 7.574 8.280 0.136 0.030 0.515 45 V N -1.620 118.352 119.914 0.096 0.000 2.660 45 V HA -0.480 3.861 4.120 0.370 0.000 0.257 45 V C 2.048 178.230 176.094 0.147 0.000 1.088 45 V CA 3.603 66.054 62.300 0.252 0.000 1.106 45 V CB -0.229 31.845 31.823 0.418 0.000 0.686 45 V HN 0.091 8.301 8.190 0.205 0.103 0.481 46 T N 1.256 115.824 114.554 0.023 0.000 2.904 46 T HA -0.087 4.297 4.350 0.057 0.000 0.243 46 T C 0.770 175.439 174.700 -0.051 0.000 1.024 46 T CA 3.555 65.656 62.100 0.001 0.000 1.158 46 T CB 0.224 69.070 68.868 -0.036 0.000 0.867 46 T HN 0.283 8.468 8.240 -0.004 0.053 0.429 47 M N -1.585 117.964 119.600 -0.086 0.000 2.299 47 M HA -0.059 4.454 4.480 -0.066 -0.072 0.264 47 M C 1.427 177.618 176.300 -0.181 0.000 1.095 47 M CA 3.763 59.006 55.300 -0.094 0.000 1.165 47 M CB 0.136 32.702 32.600 -0.057 0.000 1.349 47 M HN -0.391 7.735 8.290 -0.076 0.118 0.446 48 E N -3.273 116.742 120.200 -0.307 0.000 2.516 48 E HA -0.267 3.885 4.350 -0.331 0.000 0.199 48 E C 0.276 176.388 176.600 -0.812 0.000 1.069 48 E CA 1.969 58.044 56.400 -0.543 0.000 0.876 48 E CB -0.863 28.402 29.700 -0.726 0.000 0.843 48 E HN 0.150 8.282 8.360 -0.252 0.077 0.530 49 H N -2.822 115.885 119.070 -0.604 0.000 2.460 49 H HA 0.152 4.070 4.556 -1.063 0.000 0.140 49 H C 0.924 175.923 175.328 -0.548 0.000 1.101 49 H CA 0.973 56.464 56.048 -0.928 0.000 1.101 49 H CB 2.039 31.054 29.762 -1.245 0.000 0.893 49 H HN -0.422 7.534 8.280 -0.346 0.117 0.286 50 V N -0.923 118.950 119.914 -0.067 0.000 3.141 50 V HA -0.207 4.075 4.120 0.270 0.000 0.265 50 V C -0.049 176.085 176.094 0.068 0.000 1.126 50 V CA 1.269 63.647 62.300 0.131 0.000 1.141 50 V CB 0.643 32.562 31.823 0.160 0.000 0.743 50 V HN -0.429 7.580 8.190 -0.028 0.165 0.492 51 G N -2.799 105.991 108.800 -0.015 0.000 2.796 51 G HA2 -0.290 3.805 3.960 -0.038 0.000 0.571 51 G HA3 -0.290 3.691 3.960 0.036 0.000 0.571 51 G C -1.260 173.637 174.900 -0.004 0.000 1.370 51 G CA -0.471 44.626 45.100 -0.005 0.000 0.856 51 G HN -0.922 7.178 8.290 -0.078 0.142 0.538 52 G N -2.283 106.520 108.800 0.006 0.000 2.532 52 G HA2 0.325 4.278 3.960 -0.012 0.000 0.291 52 G HA3 0.325 4.288 3.960 0.005 0.000 0.291 52 G C -0.643 174.271 174.900 0.024 0.000 1.349 52 G CA -1.587 43.515 45.100 0.004 0.000 1.038 52 G HN 0.111 8.407 8.290 0.010 0.000 0.518 53 P HA 0.015 4.458 4.420 0.039 0.000 0.239 53 P C -0.378 176.953 177.300 0.052 0.000 1.184 53 P CA 0.658 63.779 63.100 0.036 0.000 0.760 53 P CB 0.043 31.758 31.700 0.025 0.000 0.884 54 E N -2.900 117.328 120.200 0.047 0.000 2.190 54 E HA -0.006 4.368 4.350 0.040 0.000 0.191 54 E C -0.252 176.382 176.600 0.057 0.000 0.978 54 E CA 0.384 56.811 56.400 0.044 0.000 0.839 54 E CB -0.241 29.477 29.700 0.031 0.000 0.787 54 E HN 0.203 8.476 8.360 0.039 0.110 0.473 55 Q N 0.460 120.307 119.800 0.078 0.000 2.313 55 Q HA -0.064 4.315 4.340 0.064 0.000 0.266 55 Q C -0.302 175.764 176.000 0.110 0.000 0.989 55 Q CA 0.195 56.054 55.803 0.093 0.000 0.890 55 Q CB 0.231 29.040 28.738 0.118 0.000 1.200 55 Q HN -0.680 7.636 8.270 0.077 0.000 0.396 56 N N 2.804 121.528 118.700 0.039 0.000 2.131 56 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 56 N C 0.490 175.886 175.510 -0.190 0.000 1.055 56 N CA 2.046 55.079 53.050 -0.028 0.000 0.853 56 N CB 0.212 38.683 38.487 -0.027 0.000 1.035 56 N HN 0.346 8.746 8.380 0.033 0.000 0.440 57 N N 0.603 119.218 118.700 -0.142 0.000 2.448 57 N HA -0.065 4.461 4.740 -0.357 0.000 0.250 57 N C -1.407 174.034 175.510 -0.115 0.000 1.136 57 N CA -0.103 52.827 53.050 -0.200 0.000 0.953 57 N CB -0.408 38.036 38.487 -0.071 0.000 1.251 57 N HN -0.107 8.236 8.380 -0.061 0.000 0.502 58 H N 4.048 123.157 119.070 0.064 0.000 2.476 58 H HA 0.306 4.927 4.556 0.109 0.000 0.328 58 H C -1.827 173.544 175.328 0.073 0.000 1.073 58 H CA -1.121 54.979 56.048 0.086 0.000 1.229 58 H CB 0.867 30.673 29.762 0.075 0.000 1.432 58 H HN -0.311 7.312 8.280 -1.094 0.000 0.477 59 V N 2.160 122.179 119.914 0.175 0.000 2.623 59 V HA 0.259 4.375 4.120 -0.006 0.000 0.304 59 V C -1.273 174.675 176.094 -0.243 0.000 1.054 59 V CA -1.536 60.707 62.300 -0.095 0.000 0.882 59 V CB 2.119 33.762 31.823 -0.300 0.000 1.002 59 V HN 0.166 8.497 8.190 0.234 0.000 0.424 60 C N 7.011 126.173 119.300 -0.229 0.000 2.265 60 C HA 0.268 4.622 4.460 -0.177 0.000 0.332 60 C C -1.411 173.136 174.990 -0.740 0.000 1.248 60 C CA -1.209 57.617 59.018 -0.319 0.000 1.727 60 C CB -0.597 27.235 27.740 0.153 0.000 2.348 60 C HN 0.765 8.912 8.230 -0.137 0.000 0.519 61 Y N 5.960 125.725 120.300 -0.892 0.000 2.595 61 Y HA 0.228 4.597 4.550 -0.301 0.000 0.336 61 Y C -1.207 174.216 175.900 -0.794 0.000 0.996 61 Y CA -2.449 55.267 58.100 -0.640 0.000 1.260 61 Y CB -0.492 37.696 38.460 -0.453 0.000 1.108 61 Y HN 0.397 7.751 8.280 -1.542 0.000 0.509 62 W N 4.563 125.575 121.300 -0.480 0.000 2.381 62 W HA 0.274 4.782 4.660 -0.539 -0.172 0.329 62 W C 1.613 177.990 176.519 -0.237 0.000 1.157 62 W CA -0.694 56.388 57.345 -0.438 0.000 1.240 62 W CB 3.062 32.213 29.460 -0.516 0.000 1.199 62 W HN 0.428 8.623 8.180 0.025 0.000 0.579 63 E N 4.887 124.870 120.200 -0.362 0.000 2.301 63 E HA -0.397 3.861 4.350 -0.153 0.000 0.202 63 E C -0.840 175.766 176.600 0.009 0.000 1.017 63 E CA 2.922 59.222 56.400 -0.167 0.000 0.831 63 E CB 0.047 29.625 29.700 -0.204 0.000 0.742 63 E HN 0.083 7.917 8.360 -0.875 0.000 0.491 64 E N -6.839 113.450 120.200 0.148 0.000 3.315 64 E HA 0.042 4.447 4.350 0.091 0.000 0.153 64 E C -1.513 175.199 176.600 0.187 0.000 0.934 64 E CA -1.890 54.598 56.400 0.147 0.000 1.426 64 E CB -0.910 28.868 29.700 0.130 0.000 1.048 64 E HN -0.270 8.192 8.360 0.283 0.068 0.422 65 C N 3.793 123.235 119.300 0.236 0.000 2.378 65 C HA -0.106 4.525 4.460 0.286 0.000 0.395 65 C C 0.148 175.228 174.990 0.150 0.000 1.476 65 C CA 0.503 59.668 59.018 0.245 0.000 1.541 65 C CB 0.077 27.971 27.740 0.258 0.000 2.524 65 C HN -0.313 7.934 8.230 0.246 0.130 0.595 66 P HA -0.061 4.394 4.420 0.058 0.000 0.230 66 P C -0.406 176.914 177.300 0.034 0.000 1.158 66 P CA 1.158 64.303 63.100 0.075 0.000 0.769 66 P CB -0.058 31.681 31.700 0.065 0.000 0.807 67 R N -2.547 117.967 120.500 0.022 0.000 2.210 67 R HA 0.031 4.322 4.340 -0.081 0.000 0.203 67 R C -0.375 175.883 176.300 -0.069 0.000 1.010 67 R CA -0.599 55.456 56.100 -0.075 0.000 1.008 67 R CB 0.069 30.248 30.300 -0.201 0.000 0.923 67 R HN -0.501 7.761 8.270 0.081 0.057 0.469 68 E N -4.520 115.670 120.200 -0.017 0.000 3.181 68 E HA -0.311 4.056 4.350 0.028 0.000 0.293 68 E C -0.491 176.105 176.600 -0.006 0.000 0.936 68 E CA 0.439 56.838 56.400 -0.001 0.000 0.975 68 E CB -2.053 27.640 29.700 -0.011 0.000 1.496 68 E HN -0.423 7.838 8.360 0.020 0.111 0.429 69 G N -4.429 104.338 108.800 -0.054 0.000 2.470 69 G HA2 -0.468 3.331 3.960 -0.268 0.000 0.286 69 G HA3 -0.468 3.517 3.960 0.042 0.000 0.286 69 G C -1.210 173.608 174.900 -0.138 0.000 1.115 69 G CA 0.150 45.184 45.100 -0.111 0.000 1.122 69 G HN 0.163 8.382 8.290 -0.068 0.030 0.522 70 K N 0.002 120.267 120.400 -0.225 0.000 2.156 70 K HA 0.273 4.481 4.320 -0.186 0.000 0.250 70 K C -0.484 175.912 176.600 -0.341 0.000 0.955 70 K CA -1.353 54.770 56.287 -0.273 0.000 0.855 70 K CB 3.066 35.360 32.500 -0.343 0.000 1.101 70 K HN -0.133 7.961 8.250 -0.259 0.000 0.434 71 S N 1.209 116.744 115.700 -0.276 0.000 2.646 71 S HA 0.174 4.611 4.470 -0.055 0.000 0.276 71 S C -0.160 174.243 174.600 -0.327 0.000 1.222 71 S CA -0.245 57.845 58.200 -0.184 0.000 1.014 71 S CB 1.508 64.644 63.200 -0.107 0.000 0.991 71 S HN 0.092 8.266 8.310 -0.227 0.000 0.533 72 F N 1.387 121.303 119.950 -0.057 0.000 2.535 72 F HA 0.128 4.610 4.527 -0.075 0.000 0.367 72 F C -0.055 175.707 175.800 -0.063 0.000 1.096 72 F CA -0.210 57.753 58.000 -0.062 0.000 1.088 72 F CB 1.694 40.655 39.000 -0.065 0.000 1.387 72 F HN 0.401 8.871 8.300 0.283 0.000 0.494 73 K N 0.592 121.080 120.400 0.147 0.000 2.440 73 K HA 0.094 4.429 4.320 0.025 0.000 0.206 73 K C -1.485 175.101 176.600 -0.023 0.000 1.025 73 K CA -0.652 55.660 56.287 0.042 0.000 1.135 73 K CB 0.082 32.602 32.500 0.034 0.000 0.856 73 K HN 0.269 8.652 8.250 0.222 0.000 0.502 74 A N -2.459 120.315 122.820 -0.077 0.000 2.569 74 A HA 0.085 4.333 4.320 -0.119 0.000 0.292 74 A C -1.066 176.321 177.584 -0.328 0.000 1.032 74 A CA -0.156 51.693 52.037 -0.313 0.000 0.669 74 A CB 1.479 19.928 19.000 -0.918 0.000 1.290 74 A HN -0.880 7.227 8.150 0.059 0.079 0.422 75 K N 0.655 120.889 120.400 -0.275 0.000 2.001 75 K HA -0.152 3.818 4.320 -0.583 0.000 0.208 75 K C 1.691 178.066 176.600 -0.374 0.000 1.048 75 K CA 2.623 58.709 56.287 -0.334 0.000 0.932 75 K CB -0.318 32.094 32.500 -0.147 0.000 0.715 75 K HN 0.369 8.516 8.250 -0.173 0.000 0.437 76 Y N -2.399 117.822 120.300 -0.131 0.000 2.315 76 Y HA -0.190 4.270 4.550 -0.150 0.000 0.288 76 Y C 1.639 177.411 175.900 -0.212 0.000 1.154 76 Y CA 2.304 60.318 58.100 -0.144 0.000 1.229 76 Y CB -1.416 36.991 38.460 -0.088 0.000 0.980 76 Y HN -0.121 8.046 8.280 -0.189 0.000 0.540 77 K N -1.724 118.285 120.400 -0.651 0.000 2.057 77 K HA -0.254 3.899 4.320 -0.279 0.000 0.206 77 K C 2.127 178.113 176.600 -1.024 0.000 1.050 77 K CA 2.793 58.715 56.287 -0.608 0.000 0.935 77 K CB -0.929 31.263 32.500 -0.513 0.000 0.715 77 K HN 0.138 7.575 8.250 -1.121 0.141 0.439 78 L N 0.219 120.898 121.223 -0.907 0.000 2.049 78 L HA -0.165 3.399 4.340 -1.292 0.000 0.203 78 L C 1.230 177.878 176.870 -0.370 0.000 1.074 78 L CA 2.546 56.924 54.840 -0.770 0.000 0.749 78 L CB -0.328 41.493 42.059 -0.395 0.000 0.907 78 L HN -0.469 7.264 8.230 -0.669 0.095 0.439 79 V N -1.868 117.872 119.914 -0.290 0.000 2.380 79 V HA -0.482 3.562 4.120 -0.126 0.000 0.251 79 V C 1.948 177.943 176.094 -0.167 0.000 1.063 79 V CA 4.107 66.304 62.300 -0.172 0.000 1.055 79 V CB -0.907 30.836 31.823 -0.132 0.000 0.657 79 V HN 0.101 8.087 8.190 -0.340 0.000 0.455 80 N N -2.152 116.437 118.700 -0.185 0.000 2.331 80 N HA -0.209 4.454 4.740 -0.129 0.000 0.180 80 N C 1.730 177.124 175.510 -0.194 0.000 1.019 80 N CA 2.268 55.226 53.050 -0.153 0.000 0.881 80 N CB 0.151 38.580 38.487 -0.097 0.000 0.972 80 N HN -0.389 7.839 8.380 -0.223 0.018 0.435 81 H N 2.153 121.015 119.070 -0.347 0.000 2.299 81 H HA -0.140 4.256 4.556 -0.267 0.000 0.302 81 H C 2.055 177.133 175.328 -0.417 0.000 1.078 81 H CA 3.168 59.012 56.048 -0.339 0.000 1.323 81 H CB 0.328 29.888 29.762 -0.336 0.000 1.381 81 H HN -0.506 7.473 8.280 -0.264 0.142 0.498 82 I N -1.973 118.172 120.570 -0.708 0.000 2.597 82 I HA -0.408 2.983 4.170 -1.297 0.000 0.262 82 I C 1.891 177.673 176.117 -0.557 0.000 1.194 82 I CA 3.084 63.951 61.300 -0.721 0.000 1.437 82 I CB -0.988 36.919 38.000 -0.156 0.000 1.096 82 I HN -0.283 7.754 8.210 -0.288 0.000 0.451 83 R N -1.329 118.924 120.500 -0.411 0.000 2.159 83 R HA -0.312 3.900 4.340 -0.213 0.000 0.237 83 R C 1.866 177.981 176.300 -0.308 0.000 1.131 83 R CA 2.159 58.092 56.100 -0.279 0.000 0.982 83 R CB -0.676 29.503 30.300 -0.202 0.000 0.868 83 R HN -0.577 7.277 8.270 -0.381 0.187 0.453 84 V N -7.213 112.422 119.914 -0.465 0.000 2.951 84 V HA -0.169 3.797 4.120 -0.257 0.000 0.255 84 V C 0.486 176.349 176.094 -0.384 0.000 1.088 84 V CA 2.116 64.180 62.300 -0.394 0.000 1.109 84 V CB 0.162 31.743 31.823 -0.404 0.000 0.724 84 V HN 0.121 7.782 8.190 -0.633 0.149 0.471 85 H N -2.110 116.602 119.070 -0.597 0.000 2.547 85 H HA 0.012 4.071 4.556 -0.827 0.000 0.272 85 H C 1.087 176.212 175.328 -0.339 0.000 0.989 85 H CA 1.084 56.659 56.048 -0.788 0.000 1.214 85 H CB -0.195 28.655 29.762 -1.520 0.000 1.389 85 H HN 0.026 7.663 8.280 -0.770 0.180 0.577 86 T N -4.240 110.241 114.554 -0.122 0.000 2.755 86 T HA -0.101 4.259 4.350 0.016 0.000 0.251 86 T C 1.053 175.735 174.700 -0.030 0.000 1.044 86 T CA 0.968 63.042 62.100 -0.044 0.000 1.154 86 T CB 0.788 69.614 68.868 -0.070 0.000 0.866 86 T HN -0.920 7.141 8.240 -0.199 0.059 0.416 87 G N 3.872 112.633 108.800 -0.065 0.000 2.395 87 G HA2 -0.452 3.468 3.960 -0.067 0.000 0.292 87 G HA3 -0.452 3.480 3.960 -0.047 0.000 0.292 87 G C -0.909 173.974 174.900 -0.028 0.000 0.953 87 G CA 0.771 45.839 45.100 -0.052 0.000 1.207 87 G HN -0.214 8.017 8.290 -0.097 0.000 0.503 88 E N -0.367 119.814 120.200 -0.031 0.000 2.316 88 E HA -0.097 4.252 4.350 -0.003 0.000 0.275 88 E C -0.566 176.008 176.600 -0.043 0.000 1.029 88 E CA 0.304 56.691 56.400 -0.022 0.000 0.871 88 E CB 0.750 30.439 29.700 -0.018 0.000 1.022 88 E HN -0.067 8.269 8.360 -0.041 0.000 0.418 89 K N 5.554 125.927 120.400 -0.045 0.000 2.435 89 K HA 0.375 4.628 4.320 -0.112 0.000 0.251 89 K C -1.677 174.842 176.600 -0.136 0.000 0.954 89 K CA -3.393 52.839 56.287 -0.091 0.000 0.820 89 K CB 0.327 32.788 32.500 -0.063 0.000 1.292 89 K HN 0.168 8.405 8.250 -0.021 0.000 0.436 90 P HA -0.068 4.213 4.420 -0.233 0.000 0.214 90 P C -1.093 176.009 177.300 -0.331 0.000 1.162 90 P CA 1.196 64.011 63.100 -0.474 0.000 0.874 90 P CB 0.909 31.994 31.700 -1.025 0.000 0.784 91 F N -6.516 113.489 119.950 0.092 0.000 2.622 91 F HA 0.452 5.031 4.527 0.088 0.000 0.318 91 F C -3.206 172.680 175.800 0.144 0.000 1.135 91 F CA -3.753 54.308 58.000 0.101 0.000 1.015 91 F CB -0.638 38.414 39.000 0.087 0.000 1.275 91 F HN -0.840 7.004 8.300 -0.760 0.000 0.457 92 P HA -0.032 4.545 4.420 0.263 0.000 0.306 92 P C -1.262 176.265 177.300 0.379 0.000 1.301 92 P CA -0.636 62.641 63.100 0.295 0.000 0.744 92 P CB 1.012 32.835 31.700 0.204 0.000 1.400 93 C N -0.363 119.154 119.300 0.362 0.000 2.350 93 C HA 0.330 5.058 4.460 0.446 0.000 0.348 93 C C -1.058 174.123 174.990 0.318 0.000 1.260 93 C CA -3.430 55.844 59.018 0.427 0.000 1.966 93 C CB 0.432 28.508 27.740 0.559 0.000 2.380 93 C HN -0.057 8.353 8.230 0.300 0.000 0.535 94 P HA -0.049 4.452 4.420 0.134 0.000 0.239 94 P C -1.358 176.038 177.300 0.160 0.000 1.184 94 P CA 0.263 63.468 63.100 0.175 0.000 0.760 94 P CB 0.008 31.784 31.700 0.127 0.000 0.884 95 F N 0.632 120.639 119.950 0.096 0.000 2.420 95 F HA 0.303 4.824 4.527 -0.009 0.000 0.342 95 F C -1.125 174.713 175.800 0.064 0.000 1.113 95 F CA -3.272 54.726 58.000 -0.004 0.000 1.059 95 F CB 2.144 40.982 39.000 -0.270 0.000 1.128 95 F HN -0.967 7.471 8.300 0.419 0.114 0.475 96 P HA -0.006 4.535 4.420 0.203 0.000 0.214 96 P C 0.897 178.415 177.300 0.362 0.000 1.162 96 P CA 1.478 64.732 63.100 0.256 0.000 0.874 96 P CB 0.255 32.089 31.700 0.223 0.000 0.784 97 G N -2.213 106.918 108.800 0.551 0.000 3.414 97 G HA2 -0.047 4.059 3.960 0.243 0.000 0.258 97 G HA3 -0.047 4.140 3.960 0.378 0.000 0.258 97 G C -1.121 173.901 174.900 0.204 0.000 1.348 97 G CA -0.054 45.266 45.100 0.366 0.000 1.319 97 G HN 0.389 9.098 8.290 0.698 0.000 0.555 98 C N -0.340 119.107 119.300 0.245 0.000 3.060 98 C HA 0.360 4.861 4.460 0.069 0.000 0.548 98 C C 0.565 175.655 174.990 0.166 0.000 1.317 98 C CA -0.087 59.020 59.018 0.149 0.000 2.592 98 C CB 1.499 29.355 27.740 0.193 0.000 3.519 98 C HN -0.534 7.779 8.230 0.341 0.122 0.524 99 G N 1.669 110.586 108.800 0.195 0.000 2.309 99 G HA2 -0.467 3.586 3.960 0.154 0.000 0.286 99 G HA3 -0.467 3.560 3.960 0.111 0.000 0.286 99 G C -0.877 174.082 174.900 0.098 0.000 1.002 99 G CA 1.211 46.396 45.100 0.141 0.000 0.786 99 G HN -0.318 8.120 8.290 0.247 0.000 0.511 100 K N -1.468 119.008 120.400 0.126 0.000 2.118 100 K HA -0.022 4.230 4.320 -0.113 0.000 0.264 100 K C -1.619 174.969 176.600 -0.020 0.000 1.000 100 K CA -0.316 55.954 56.287 -0.029 0.000 0.929 100 K CB 1.311 33.770 32.500 -0.069 0.000 1.021 100 K HN -0.382 7.943 8.250 0.223 0.059 0.463 101 I N -0.891 119.499 120.570 -0.301 0.000 2.722 101 I HA 0.071 4.372 4.170 0.219 0.000 0.295 101 I C -0.967 174.890 176.117 -0.433 0.000 1.161 101 I CA -0.982 60.246 61.300 -0.121 0.000 1.032 101 I CB 3.172 41.156 38.000 -0.027 0.000 1.244 101 I HN -0.287 7.641 8.210 -0.471 0.000 0.421 102 F N 3.307 123.253 119.950 -0.007 0.000 2.611 102 F HA 0.294 4.790 4.527 -0.052 0.000 0.324 102 F C -1.020 174.722 175.800 -0.096 0.000 1.061 102 F CA -1.924 56.056 58.000 -0.033 0.000 0.954 102 F CB 2.288 41.296 39.000 0.013 0.000 1.301 102 F HN -0.251 8.377 8.300 0.547 0.000 0.482 103 A N -0.575 122.297 122.820 0.086 0.000 2.348 103 A HA 0.107 4.336 4.320 -0.152 0.000 0.224 103 A C -1.009 176.549 177.584 -0.042 0.000 1.227 103 A CA 0.261 52.267 52.037 -0.051 0.000 0.885 103 A CB 0.397 19.372 19.000 -0.041 0.000 0.933 103 A HN 0.250 8.478 8.150 0.130 0.000 0.506 104 R N -2.308 118.239 120.500 0.079 0.000 2.740 104 R HA 0.272 4.658 4.340 0.077 0.000 0.282 104 R C 0.003 176.466 176.300 0.271 0.000 0.969 104 R CA -1.028 55.144 56.100 0.119 0.000 0.918 104 R CB 2.831 33.195 30.300 0.107 0.000 1.175 104 R HN -0.452 7.861 8.270 0.181 0.066 0.464 105 S N 2.857 118.762 115.700 0.341 0.000 2.387 105 S HA -0.279 4.596 4.470 0.675 0.000 0.226 105 S C 1.201 175.875 174.600 0.124 0.000 1.026 105 S CA 3.168 61.605 58.200 0.395 0.000 0.972 105 S CB -0.213 63.170 63.200 0.306 0.000 0.814 105 S HN 0.721 9.180 8.310 0.248 0.000 0.477 106 E N 0.127 120.377 120.200 0.084 0.000 2.152 106 E HA -0.159 4.194 4.350 0.005 0.000 0.192 106 E C 1.569 178.162 176.600 -0.012 0.000 0.983 106 E CA 2.948 59.363 56.400 0.024 0.000 0.818 106 E CB -0.452 29.266 29.700 0.029 0.000 0.758 106 E HN 0.538 8.962 8.360 0.106 0.000 0.467 107 N N -0.427 118.271 118.700 -0.004 0.000 2.106 107 N HA -0.224 4.494 4.740 -0.035 0.000 0.188 107 N C 1.957 177.236 175.510 -0.385 0.000 1.029 107 N CA 2.661 55.661 53.050 -0.083 0.000 0.848 107 N CB -0.700 37.825 38.487 0.064 0.000 1.007 107 N HN -0.041 8.352 8.380 0.054 0.020 0.423 108 L N 0.507 121.472 121.223 -0.429 0.000 2.027 108 L HA -0.209 3.370 4.340 -1.268 0.000 0.206 108 L C 0.792 177.530 176.870 -0.220 0.000 1.074 108 L CA 2.911 57.417 54.840 -0.556 0.000 0.745 108 L CB -0.304 41.677 42.059 -0.130 0.000 0.898 108 L HN -0.562 7.581 8.230 -0.145 0.000 0.433 109 K N -0.859 119.464 120.400 -0.129 0.000 2.103 109 K HA -0.311 3.965 4.320 -0.074 0.000 0.207 109 K C 2.744 179.302 176.600 -0.070 0.000 1.048 109 K CA 3.206 59.443 56.287 -0.084 0.000 0.930 109 K CB -0.505 31.952 32.500 -0.071 0.000 0.716 109 K HN -0.373 7.813 8.250 -0.106 0.000 0.444 110 I N -1.987 118.539 120.570 -0.074 0.000 2.617 110 I HA -0.356 3.787 4.170 -0.044 0.000 0.256 110 I C 1.449 177.531 176.117 -0.059 0.000 1.167 110 I CA 2.734 64.003 61.300 -0.052 0.000 1.469 110 I CB 0.089 38.071 38.000 -0.030 0.000 1.098 110 I HN -0.169 7.876 8.210 -0.087 0.113 0.436 111 H N 0.003 118.947 119.070 -0.210 0.000 2.512 111 H HA -0.047 4.415 4.556 -0.156 0.000 0.279 111 H C 1.201 176.419 175.328 -0.183 0.000 0.999 111 H CA 2.532 58.447 56.048 -0.221 0.000 1.283 111 H CB 0.252 29.794 29.762 -0.367 0.000 1.421 111 H HN -0.058 7.937 8.280 -0.106 0.222 0.554 112 K N -2.311 117.980 120.400 -0.183 0.000 2.217 112 K HA -0.112 4.254 4.320 0.077 0.000 0.202 112 K C 0.729 177.311 176.600 -0.030 0.000 1.051 112 K CA 3.049 59.317 56.287 -0.032 0.000 0.952 112 K CB 0.333 32.873 32.500 0.067 0.000 0.736 112 K HN 0.007 8.068 8.250 -0.090 0.135 0.453 113 R N -5.290 115.163 120.500 -0.078 0.000 2.193 113 R HA -0.083 4.254 4.340 -0.004 0.000 0.213 113 R C 0.268 176.526 176.300 -0.070 0.000 1.055 113 R CA 1.819 57.892 56.100 -0.044 0.000 0.995 113 R CB -0.397 29.880 30.300 -0.039 0.000 0.893 113 R HN -0.901 7.285 8.270 -0.096 0.027 0.459 114 T N -3.562 110.887 114.554 -0.176 0.000 3.148 114 T HA -0.109 4.180 4.350 -0.103 0.000 0.253 114 T C 0.210 174.782 174.700 -0.214 0.000 1.134 114 T CA 0.613 62.599 62.100 -0.190 0.000 1.051 114 T CB -0.512 68.223 68.868 -0.223 0.000 0.959 114 T HN -0.427 7.512 8.240 -0.249 0.151 0.525 115 H N 0.179 119.173 119.070 -0.128 0.000 2.273 115 H HA 0.158 4.622 4.556 -0.153 0.000 0.311 115 H C -0.079 175.268 175.328 0.031 0.000 1.057 115 H CA 1.366 57.372 56.048 -0.070 0.000 1.360 115 H CB 1.389 31.182 29.762 0.052 0.000 1.414 115 H HN -0.669 7.369 8.280 -0.089 0.188 0.516 116 T N -3.205 111.477 114.554 0.213 0.000 2.843 116 T HA 0.140 4.542 4.350 0.087 0.000 0.337 116 T C 0.071 174.821 174.700 0.083 0.000 1.754 116 T CA -0.253 61.925 62.100 0.130 0.000 1.052 116 T CB 1.273 70.234 68.868 0.154 0.000 1.588 116 T HN -0.385 7.993 8.240 0.230 0.000 0.493 117 G N 1.213 110.040 108.800 0.044 0.000 2.394 117 G HA2 -0.058 3.912 3.960 0.017 0.000 0.214 117 G HA3 -0.058 3.908 3.960 0.010 0.000 0.214 117 G C -0.492 174.411 174.900 0.006 0.000 1.176 117 G CA 0.489 45.600 45.100 0.019 0.000 0.786 117 G HN 0.034 8.349 8.290 0.041 0.000 0.533 118 E N -0.007 120.195 120.200 0.004 0.000 2.283 118 E HA 0.132 4.461 4.350 -0.036 0.000 0.267 118 E C -0.922 175.661 176.600 -0.027 0.000 1.045 118 E CA -0.752 55.636 56.400 -0.021 0.000 0.884 118 E CB 0.972 30.657 29.700 -0.024 0.000 1.106 118 E HN -0.436 7.933 8.360 0.015 0.000 0.408 119 K N 2.845 123.208 120.400 -0.061 0.000 2.118 119 K HA 0.162 4.429 4.320 -0.089 0.000 0.264 119 K C -0.881 175.662 176.600 -0.095 0.000 1.000 119 K CA -1.875 54.364 56.287 -0.081 0.000 0.929 119 K CB -0.128 32.322 32.500 -0.085 0.000 1.021 119 K HN 0.219 8.425 8.250 -0.074 0.000 0.463 120 P HA 0.002 4.290 4.420 -0.221 0.000 0.216 120 P C -0.455 176.666 177.300 -0.297 0.000 1.153 120 P CA 1.370 64.314 63.100 -0.259 0.000 0.844 120 P CB 0.576 32.030 31.700 -0.411 0.000 0.787 121 F N -0.061 119.858 119.950 -0.051 0.000 2.335 121 F HA 0.085 4.637 4.527 0.043 0.000 0.365 121 F C -1.531 174.337 175.800 0.113 0.000 1.122 121 F CA -0.902 57.132 58.000 0.056 0.000 1.151 121 F CB 0.328 39.394 39.000 0.109 0.000 1.282 121 F HN -0.408 8.022 8.300 0.216 0.000 0.513 122 K N 4.479 124.992 120.400 0.189 0.000 2.206 122 K HA 0.286 4.627 4.320 0.034 0.000 0.264 122 K C -1.133 175.617 176.600 0.250 0.000 0.967 122 K CA -1.690 54.673 56.287 0.126 0.000 0.844 122 K CB 2.827 35.341 32.500 0.023 0.000 1.099 122 K HN 0.052 8.363 8.250 0.102 0.000 0.441 123 C N 7.292 126.790 119.300 0.330 0.000 2.211 123 C HA -0.218 4.575 4.460 0.555 0.000 0.393 123 C C 0.887 176.036 174.990 0.265 0.000 1.531 123 C CA 1.245 60.525 59.018 0.437 0.000 1.465 123 C CB -0.156 27.857 27.740 0.455 0.000 2.534 123 C HN 0.721 9.051 8.230 0.168 0.000 0.592 124 E N 5.832 126.171 120.200 0.232 0.000 2.418 124 E HA -0.248 4.160 4.350 0.097 0.000 0.197 124 E C -0.332 176.318 176.600 0.083 0.000 1.026 124 E CA 0.728 57.204 56.400 0.127 0.000 0.862 124 E CB -0.028 29.730 29.700 0.098 0.000 0.799 124 E HN 0.355 8.872 8.360 0.261 0.000 0.518 125 F N 2.729 122.651 119.950 -0.046 0.000 2.502 125 F HA -0.161 4.241 4.527 -0.209 0.000 0.371 125 F C -0.616 175.149 175.800 -0.058 0.000 1.083 125 F CA -0.008 57.881 58.000 -0.185 0.000 1.174 125 F CB 1.004 39.642 39.000 -0.604 0.000 1.096 125 F HN -0.882 7.542 8.300 0.311 0.062 0.545 126 E N 7.838 127.862 120.200 -0.293 0.000 2.398 126 E HA -0.241 4.083 4.350 -0.043 0.000 0.263 126 E C 0.741 177.339 176.600 -0.004 0.000 1.046 126 E CA 0.945 57.264 56.400 -0.136 0.000 0.908 126 E CB 0.487 30.069 29.700 -0.197 0.000 0.963 126 E HN 0.308 8.317 8.360 -0.585 0.000 0.431 127 G N 4.000 112.831 108.800 0.052 0.000 2.168 127 G HA2 -0.398 3.603 3.960 0.069 0.000 0.263 127 G HA3 -0.398 3.621 3.960 0.100 0.000 0.263 127 G C -1.471 173.542 174.900 0.187 0.000 0.977 127 G CA -0.038 45.123 45.100 0.102 0.000 0.659 127 G HN 0.349 8.655 8.290 0.026 0.000 0.533 128 C N 0.373 119.819 119.300 0.243 0.000 2.391 128 C HA 0.214 4.833 4.460 0.265 0.000 0.339 128 C C -1.157 173.926 174.990 0.156 0.000 1.205 128 C CA -0.793 58.397 59.018 0.287 0.000 1.937 128 C CB 1.117 29.160 27.740 0.505 0.000 2.341 128 C HN -0.424 7.862 8.230 0.209 0.070 0.516 129 D N 6.040 126.498 120.400 0.098 0.000 2.462 129 D HA 0.233 4.874 4.640 0.001 0.000 0.245 129 D C -1.371 174.882 176.300 -0.078 0.000 1.122 129 D CA -0.161 53.844 54.000 0.007 0.000 0.864 129 D CB 0.840 41.640 40.800 -0.000 0.000 1.098 129 D HN 0.110 8.550 8.370 0.118 0.000 0.541 130 R N 0.561 120.957 120.500 -0.173 0.000 2.844 130 R HA 0.253 4.372 4.340 -0.369 0.000 0.264 130 R C -2.104 173.837 176.300 -0.599 0.000 1.077 130 R CA -1.300 54.542 56.100 -0.430 0.000 0.953 130 R CB 3.234 33.192 30.300 -0.571 0.000 1.272 130 R HN 0.207 8.402 8.270 -0.125 0.000 0.447 131 R N -1.749 118.105 120.500 -1.078 0.000 2.561 131 R HA 0.259 4.228 4.340 -0.619 0.000 0.266 131 R C -2.426 173.192 176.300 -1.136 0.000 1.091 131 R CA -0.587 55.007 56.100 -0.844 0.000 0.927 131 R CB 2.727 32.793 30.300 -0.390 0.000 1.240 131 R HN 0.131 7.569 8.270 -1.387 0.000 0.449 132 F N -0.792 119.161 119.950 0.004 0.000 2.662 132 F HA 0.407 4.913 4.527 -0.035 0.000 0.312 132 F C -1.689 174.148 175.800 0.061 0.000 1.113 132 F CA -0.890 57.112 58.000 0.003 0.000 0.951 132 F CB 4.082 43.077 39.000 -0.009 0.000 1.344 132 F HN 0.477 8.668 8.300 -0.183 0.000 0.462 133 A N -1.136 121.787 122.820 0.173 0.000 2.287 133 A HA 0.115 4.574 4.320 0.231 0.000 0.214 133 A C -1.922 175.590 177.584 -0.120 0.000 1.228 133 A CA 0.070 52.170 52.037 0.106 0.000 0.939 133 A CB 1.214 20.205 19.000 -0.015 0.000 0.992 133 A HN 0.589 8.827 8.150 0.146 0.000 0.502 134 N N -4.189 114.250 118.700 -0.434 0.000 2.346 134 N HA 0.026 4.149 4.740 -1.029 0.000 0.289 134 N C 0.568 175.468 175.510 -1.018 0.000 1.027 134 N CA -1.410 51.168 53.050 -0.787 0.000 0.864 134 N CB 1.912 40.202 38.487 -0.328 0.000 1.370 134 N HN -0.761 7.497 8.380 -0.204 0.000 0.481 135 S N 2.123 116.981 115.700 -1.404 0.000 2.441 135 S HA -0.471 3.667 4.470 -0.553 0.000 0.242 135 S C 1.415 175.805 174.600 -0.349 0.000 1.018 135 S CA 2.980 60.779 58.200 -0.668 0.000 0.988 135 S CB -0.073 62.990 63.200 -0.229 0.000 0.778 135 S HN 0.736 8.048 8.310 -1.665 0.000 0.498 136 S N 1.145 116.648 115.700 -0.327 0.000 2.345 136 S HA -0.239 4.136 4.470 -0.158 0.000 0.220 136 S C 1.934 176.391 174.600 -0.238 0.000 1.031 136 S CA 3.543 61.618 58.200 -0.209 0.000 0.996 136 S CB -0.532 62.576 63.200 -0.153 0.000 0.882 136 S HN -0.108 7.903 8.310 -0.391 0.064 0.445 137 D N 1.437 121.665 120.400 -0.286 0.000 2.106 137 D HA -0.301 4.201 4.640 -0.229 0.000 0.191 137 D C 2.026 177.908 176.300 -0.698 0.000 0.997 137 D CA 2.952 56.740 54.000 -0.353 0.000 0.834 137 D CB -0.069 40.599 40.800 -0.219 0.000 0.956 137 D HN -0.334 8.145 8.370 -0.278 -0.276 0.448 138 R N -0.527 119.424 120.500 -0.916 0.000 2.097 138 R HA -0.430 2.677 4.340 -2.055 0.000 0.236 138 R C 2.580 178.640 176.300 -0.400 0.000 1.135 138 R CA 3.177 58.685 56.100 -0.987 0.000 0.934 138 R CB -0.131 29.977 30.300 -0.321 0.000 0.846 138 R HN -0.723 7.154 8.270 -0.655 0.000 0.431 139 K N -2.181 118.081 120.400 -0.231 0.000 2.281 139 K HA -0.185 4.099 4.320 -0.060 0.000 0.203 139 K C 2.064 178.597 176.600 -0.112 0.000 1.046 139 K CA 1.992 58.212 56.287 -0.112 0.000 0.938 139 K CB -0.524 31.930 32.500 -0.077 0.000 0.737 139 K HN -0.276 7.829 8.250 -0.240 0.000 0.458 140 K N -3.842 116.459 120.400 -0.165 0.000 2.305 140 K HA -0.110 4.206 4.320 -0.006 0.000 0.199 140 K C 1.256 177.728 176.600 -0.213 0.000 1.047 140 K CA 1.830 58.062 56.287 -0.091 0.000 0.976 140 K CB 0.227 32.690 32.500 -0.062 0.000 0.765 140 K HN -0.471 7.452 8.250 -0.246 0.179 0.474 141 H N -1.040 117.796 119.070 -0.390 0.000 2.547 141 H HA -0.034 4.188 4.556 -0.558 0.000 0.266 141 H C 0.742 175.856 175.328 -0.356 0.000 0.988 141 H CA 1.429 57.223 56.048 -0.424 0.000 1.147 141 H CB 0.058 29.658 29.762 -0.270 0.000 1.365 141 H HN -0.136 7.813 8.280 -0.258 0.176 0.589 142 M N -2.572 116.837 119.600 -0.318 0.000 2.476 142 M HA 0.043 4.497 4.480 -0.043 0.000 0.262 142 M C 0.349 176.534 176.300 -0.191 0.000 1.111 142 M CA 1.032 56.239 55.300 -0.154 0.000 1.127 142 M CB -0.363 32.239 32.600 0.004 0.000 1.376 142 M HN -0.631 7.347 8.290 -0.218 0.182 0.465 143 H N -1.363 117.635 119.070 -0.121 0.000 2.492 143 H HA -0.273 4.244 4.556 -0.066 0.000 0.296 143 H C 0.694 175.935 175.328 -0.145 0.000 1.095 143 H CA 2.450 58.437 56.048 -0.102 0.000 1.281 143 H CB -0.908 28.803 29.762 -0.085 0.000 1.374 143 H HN -0.489 7.581 8.280 -0.301 0.030 0.545 144 V N -4.439 115.331 119.914 -0.239 0.000 3.644 144 V HA 0.003 4.152 4.120 0.048 0.000 0.267 144 V C 0.697 176.570 176.094 -0.369 0.000 1.277 144 V CA 0.204 62.383 62.300 -0.202 0.000 1.096 144 V CB 0.559 32.164 31.823 -0.363 0.000 0.828 144 V HN -0.717 6.967 8.190 -0.748 0.057 0.446 145 H N 1.016 119.846 119.070 -0.400 0.000 2.436 145 H HA 0.074 4.267 4.556 -0.604 0.000 0.294 145 H C 1.291 176.510 175.328 -0.183 0.000 1.048 145 H CA 2.643 58.398 56.048 -0.488 0.000 1.353 145 H CB 0.166 29.507 29.762 -0.702 0.000 1.414 145 H HN 0.060 7.924 8.280 -0.359 0.201 0.536 146 T N -0.919 113.653 114.554 0.031 0.000 2.774 146 T HA -0.276 4.129 4.350 0.092 0.000 0.264 146 T C -0.103 174.631 174.700 0.057 0.000 1.037 146 T CA 2.375 64.511 62.100 0.060 0.000 1.152 146 T CB 0.231 69.123 68.868 0.040 0.000 0.842 146 T HN -0.504 7.738 8.240 0.003 0.000 0.483 147 S N 1.168 116.881 115.700 0.022 0.000 2.704 147 S HA 0.163 4.659 4.470 0.044 0.000 0.305 147 S C -2.330 172.292 174.600 0.038 0.000 1.107 147 S CA -0.974 57.242 58.200 0.026 0.000 0.993 147 S CB 2.718 65.920 63.200 0.003 0.000 1.110 147 S HN -0.821 7.439 8.310 -0.017 0.040 0.534 148 D N 0.402 120.833 120.400 0.052 0.000 2.553 148 D HA 0.153 4.843 4.640 0.084 0.000 0.249 148 D C -0.450 175.875 176.300 0.041 0.000 1.062 148 D CA -0.715 53.328 54.000 0.072 0.000 1.085 148 D CB 2.075 42.937 40.800 0.104 0.000 1.350 148 D HN -0.086 8.310 8.370 0.044 0.000 0.575 149 K N 0.051 120.480 120.400 0.049 0.000 2.426 149 K HA 0.256 4.589 4.320 0.023 0.000 0.254 149 K C -0.845 175.778 176.600 0.038 0.000 0.936 149 K CA -0.444 55.863 56.287 0.033 0.000 0.801 149 K CB 1.533 34.048 32.500 0.024 0.000 1.139 149 K HN 0.003 8.297 8.250 0.073 0.000 0.424 150 S N 6.035 121.752 115.700 0.028 0.000 2.520 150 S HA 0.204 4.693 4.470 0.031 0.000 0.324 150 S C -0.392 174.220 174.600 0.021 0.000 1.069 150 S CA -0.134 58.082 58.200 0.027 0.000 1.121 150 S CB -0.346 62.868 63.200 0.023 0.000 0.971 150 S HN 0.525 8.849 8.310 0.023 0.000 0.463 151 G N 5.421 114.234 108.800 0.022 0.000 3.468 151 G HA2 0.047 4.016 3.960 0.015 0.000 0.116 151 G HA3 0.047 4.017 3.960 0.016 0.000 0.116 151 G C -2.871 172.040 174.900 0.019 0.000 1.119 151 G CA 0.980 46.091 45.100 0.018 0.000 1.377 151 G HN 0.125 8.431 8.290 0.026 0.000 0.601 152 P HA 0.269 4.699 4.420 0.017 0.000 0.269 152 P C -0.083 177.231 177.300 0.024 0.000 1.263 152 P CA -0.307 62.805 63.100 0.020 0.000 0.813 152 P CB 0.209 31.921 31.700 0.020 0.000 0.868 153 S N 5.392 121.104 115.700 0.021 0.000 2.365 153 S HA -0.298 4.187 4.470 0.025 0.000 0.221 153 S C 0.672 175.287 174.600 0.026 0.000 1.037 153 S CA 1.844 60.058 58.200 0.023 0.000 1.060 153 S CB 0.098 63.308 63.200 0.018 0.000 0.974 153 S HN 0.256 8.577 8.310 0.018 0.000 0.427 154 S N 3.552 119.265 115.700 0.022 0.000 2.700 154 S HA 0.019 4.504 4.470 0.024 0.000 0.321 154 S C -0.570 174.046 174.600 0.027 0.000 1.161 154 S CA 0.127 58.340 58.200 0.023 0.000 1.078 154 S CB -0.372 62.839 63.200 0.017 0.000 1.302 154 S HN -0.094 8.227 8.310 0.019 0.000 0.540 155 G N 0.000 108.821 108.800 0.036 0.000 5.446 155 G HA2 0.000 nan 3.960 nan 0.000 0.244 155 G HA3 0.000 3.988 3.960 0.046 0.000 0.244 155 G CA 0.000 45.125 45.100 0.042 0.000 0.502 155 G HN 0.000 8.313 8.290 0.039 0.000 0.925