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 1lwb_1_A DATA FIRST_RESID 1 DATA SEQUENCE APADKPQVLA SFTQTSASSQ NAWLAANRNQ SAWAAYEFDW STDLcTQAPD DATA SEQUENCE NPFGFPFNTA cARHDFGYRN YKAAGSFDAN KSRIDSAFYE DMKRVcTGYT DATA SEQUENCE GEKNTAcNST AWTYYQAVKI FG 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 A HA 0.000 4.178 4.320 -0.236 0.000 0.244 1 A C 0.000 177.462 177.584 -0.203 0.000 1.274 1 A CA 0.000 51.922 52.037 -0.192 0.000 0.836 1 A CB 0.000 18.898 19.000 -0.170 0.000 0.831 2 P HA 0.139 4.446 4.420 -0.188 0.000 0.269 2 P C 0.159 177.404 177.300 -0.093 0.000 1.215 2 P CA -0.759 62.188 63.100 -0.255 0.000 0.780 2 P CB 0.602 32.014 31.700 -0.479 0.000 0.898 3 A N 1.897 124.697 122.820 -0.033 0.000 2.070 3 A HA -0.228 4.095 4.320 0.005 0.000 0.220 3 A C -0.006 177.617 177.584 0.065 0.000 1.159 3 A CA 2.188 54.233 52.037 0.013 0.000 0.656 3 A CB -0.030 18.978 19.000 0.013 0.000 0.800 3 A HN 0.295 8.419 8.150 -0.043 0.000 0.453 4 D N -5.205 115.269 120.400 0.123 0.000 2.342 4 D HA 0.055 5.122 4.640 0.127 -0.351 0.221 4 D C 0.728 177.188 176.300 0.267 0.000 1.101 4 D CA -1.141 52.964 54.000 0.175 0.000 0.837 4 D CB -1.291 39.621 40.800 0.187 0.000 0.938 4 D HN -0.166 8.235 8.370 0.119 0.041 0.508 5 K N 1.120 121.698 120.400 0.297 0.000 2.044 5 K HA -0.275 4.384 4.320 0.564 0.000 0.210 5 K C -1.088 175.646 176.600 0.222 0.000 1.049 5 K CA 5.282 61.781 56.287 0.354 0.000 0.927 5 K CB -1.344 31.286 32.500 0.216 0.000 0.713 5 K HN -0.471 7.833 8.250 0.208 0.071 0.443 6 P HA -0.191 4.279 4.420 0.085 0.000 0.217 6 P C 1.608 178.970 177.300 0.103 0.000 1.150 6 P CA 2.743 65.904 63.100 0.103 0.000 0.832 6 P CB -0.430 31.322 31.700 0.086 0.000 0.787 7 Q N -2.675 117.183 119.800 0.097 0.000 2.123 7 Q HA -0.279 4.102 4.340 0.067 0.000 0.199 7 Q C 2.485 178.491 176.000 0.011 0.000 0.966 7 Q CA 3.482 59.325 55.803 0.066 0.000 0.845 7 Q CB -0.530 28.247 28.738 0.065 0.000 0.907 7 Q HN -0.615 7.704 8.270 0.109 0.016 0.439 8 V N 1.017 120.936 119.914 0.008 0.000 2.295 8 V HA -0.455 3.480 4.120 -0.308 0.000 0.246 8 V C 1.694 177.624 176.094 -0.273 0.000 1.049 8 V CA 4.578 66.754 62.300 -0.206 0.000 1.024 8 V CB -0.327 31.393 31.823 -0.170 0.000 0.648 8 V HN -0.139 8.102 8.190 0.085 0.000 0.447 9 L N -0.769 120.467 121.223 0.023 0.000 2.046 9 L HA -0.358 4.020 4.340 0.062 0.000 0.208 9 L C 1.592 178.519 176.870 0.095 0.000 1.077 9 L CA 3.010 57.877 54.840 0.045 0.000 0.747 9 L CB -0.824 41.224 42.059 -0.019 0.000 0.896 9 L HN -0.198 8.104 8.230 0.121 0.000 0.432 10 A N -1.235 121.658 122.820 0.121 0.000 1.908 10 A HA -0.208 4.279 4.320 0.279 0.000 0.218 10 A C 2.609 180.248 177.584 0.092 0.000 1.181 10 A CA 2.833 54.972 52.037 0.171 0.000 0.627 10 A CB -0.843 18.240 19.000 0.138 0.000 0.818 10 A HN -0.261 7.947 8.150 0.097 0.000 0.445 11 S N 0.265 115.955 115.700 -0.017 0.000 2.419 11 S HA -0.245 4.233 4.470 0.012 0.000 0.233 11 S C 1.899 176.527 174.600 0.048 0.000 1.016 11 S CA 3.861 62.036 58.200 -0.042 0.000 0.974 11 S CB -0.060 63.045 63.200 -0.157 0.000 0.786 11 S HN -0.355 7.838 8.310 -0.062 0.080 0.492 12 F N -2.067 117.889 119.950 0.010 0.000 2.780 12 F HA -0.005 4.522 4.527 -0.001 0.000 0.299 12 F C -0.002 175.781 175.800 -0.027 0.000 1.146 12 F CA 1.111 59.102 58.000 -0.016 0.000 1.428 12 F CB 0.344 39.298 39.000 -0.077 0.000 1.115 12 F HN -0.556 7.715 8.300 -0.005 0.026 0.583 13 T N -4.036 110.639 114.554 0.201 0.000 3.380 13 T HA 0.173 4.568 4.350 0.075 0.000 0.289 13 T C -0.691 174.070 174.700 0.102 0.000 1.012 13 T CA -2.028 60.158 62.100 0.143 0.000 0.944 13 T CB 0.072 69.092 68.868 0.253 0.000 1.172 13 T HN -0.398 7.781 8.240 0.196 0.179 0.502 14 Q N 2.130 121.981 119.800 0.086 0.000 2.199 14 Q HA 0.376 4.748 4.340 0.055 0.000 0.232 14 Q C 0.634 176.662 176.000 0.047 0.000 0.969 14 Q CA -1.252 54.587 55.803 0.060 0.000 0.925 14 Q CB 1.310 30.082 28.738 0.057 0.000 1.198 14 Q HN -0.352 7.977 8.270 0.099 0.000 0.494 15 T N -3.257 111.318 114.554 0.035 0.000 3.085 15 T HA -0.235 4.129 4.350 0.024 0.000 0.263 15 T C 0.428 175.134 174.700 0.010 0.000 1.127 15 T CA 1.812 63.924 62.100 0.021 0.000 1.103 15 T CB -0.032 68.843 68.868 0.011 0.000 0.921 15 T HN 0.283 8.543 8.240 0.033 0.000 0.510 16 S N -0.786 114.926 115.700 0.020 0.000 2.593 16 S HA 0.047 4.520 4.470 0.005 0.000 0.269 16 S C 1.132 175.746 174.600 0.025 0.000 1.334 16 S CA -1.454 56.757 58.200 0.018 0.000 1.015 16 S CB 2.096 65.311 63.200 0.026 0.000 0.912 16 S HN -0.493 7.775 8.310 0.029 0.060 0.541 17 A N 3.129 125.960 122.820 0.017 0.000 1.940 17 A HA -0.235 4.100 4.320 0.025 0.000 0.219 17 A C 2.227 179.839 177.584 0.047 0.000 1.176 17 A CA 2.875 54.927 52.037 0.026 0.000 0.631 17 A CB -0.675 18.333 19.000 0.014 0.000 0.814 17 A HN 0.581 8.736 8.150 0.009 0.000 0.446 18 S N -2.919 112.810 115.700 0.048 0.000 2.382 18 S HA -0.268 4.240 4.470 0.063 0.000 0.228 18 S C 2.398 177.053 174.600 0.092 0.000 1.027 18 S CA 2.975 61.213 58.200 0.064 0.000 0.991 18 S CB -0.513 62.720 63.200 0.054 0.000 0.823 18 S HN -0.015 8.306 8.310 0.039 0.013 0.469 19 S N 3.373 119.128 115.700 0.093 0.000 2.356 19 S HA -0.302 4.263 4.470 0.158 0.000 0.223 19 S C 1.736 176.434 174.600 0.163 0.000 1.032 19 S CA 2.947 61.226 58.200 0.132 0.000 1.005 19 S CB -0.119 63.144 63.200 0.104 0.000 0.867 19 S HN -0.618 7.736 8.310 0.073 0.000 0.449 20 Q N 1.672 121.540 119.800 0.114 0.000 2.096 20 Q HA -0.402 4.024 4.340 0.143 0.000 0.204 20 Q C 2.089 178.189 176.000 0.168 0.000 0.982 20 Q CA 3.432 59.315 55.803 0.133 0.000 0.850 20 Q CB -0.075 28.714 28.738 0.085 0.000 0.901 20 Q HN -0.453 7.869 8.270 0.086 0.000 0.422 21 N N -0.257 118.514 118.700 0.118 0.000 2.120 21 N HA -0.325 4.466 4.740 0.085 0.000 0.188 21 N C 2.124 177.691 175.510 0.095 0.000 1.024 21 N CA 2.855 55.962 53.050 0.094 0.000 0.852 21 N CB -0.649 37.881 38.487 0.072 0.000 1.003 21 N HN 0.004 8.445 8.380 0.102 0.000 0.424 22 A N 0.159 123.065 122.820 0.143 0.000 1.883 22 A HA -0.241 4.176 4.320 0.162 0.000 0.217 22 A C 1.809 179.443 177.584 0.082 0.000 1.186 22 A CA 2.999 55.151 52.037 0.191 0.000 0.624 22 A CB -0.688 18.479 19.000 0.278 0.000 0.822 22 A HN -0.269 7.972 8.150 0.152 0.000 0.444 23 W N -0.569 120.638 121.300 -0.156 0.000 2.381 23 W HA -0.360 3.581 4.660 -1.199 0.000 0.301 23 W C 1.606 177.879 176.519 -0.411 0.000 1.205 23 W CA 4.368 61.343 57.345 -0.618 0.000 1.285 23 W CB 0.138 29.261 29.460 -0.563 0.000 1.133 23 W HN -0.372 7.964 8.180 0.260 0.000 0.521 24 L N -2.230 118.914 121.223 -0.131 0.000 2.083 24 L HA -0.569 3.517 4.340 -0.423 0.000 0.209 24 L C 2.286 178.953 176.870 -0.340 0.000 1.083 24 L CA 3.078 57.770 54.840 -0.246 0.000 0.752 24 L CB -0.508 41.559 42.059 0.013 0.000 0.899 24 L HN 0.120 8.410 8.230 0.099 0.000 0.433 25 A N -1.637 121.058 122.820 -0.208 0.000 1.930 25 A HA -0.327 3.924 4.320 -0.115 0.000 0.217 25 A C 1.772 179.242 177.584 -0.190 0.000 1.175 25 A CA 2.896 54.855 52.037 -0.129 0.000 0.627 25 A CB -0.892 18.110 19.000 0.004 0.000 0.815 25 A HN -0.352 7.707 8.150 -0.138 0.009 0.443 26 A N -2.422 120.181 122.820 -0.363 0.000 1.930 26 A HA -0.361 3.952 4.320 -0.011 0.000 0.217 26 A C 1.343 178.485 177.584 -0.737 0.000 1.175 26 A CA 2.612 54.370 52.037 -0.465 0.000 0.627 26 A CB -0.317 18.047 19.000 -1.059 0.000 0.815 26 A HN -0.395 7.421 8.150 -0.429 0.077 0.443 27 N N -2.157 115.919 118.700 -1.040 0.000 2.166 27 N HA -0.279 3.671 4.740 -1.317 0.000 0.186 27 N C 2.622 177.746 175.510 -0.644 0.000 1.019 27 N CA 2.575 54.987 53.050 -1.063 0.000 0.856 27 N CB 0.108 37.818 38.487 -1.295 0.000 0.993 27 N HN -0.143 7.546 8.380 -1.152 0.000 0.426 28 R N -2.470 117.767 120.500 -0.438 0.000 2.235 28 R HA -0.107 4.088 4.340 -0.242 0.000 0.213 28 R C 0.313 176.485 176.300 -0.213 0.000 1.059 28 R CA 1.704 57.648 56.100 -0.261 0.000 0.997 28 R CB 0.265 30.463 30.300 -0.170 0.000 0.884 28 R HN -0.520 7.483 8.270 -0.445 0.000 0.462 29 N N -1.738 116.829 118.700 -0.223 0.000 2.610 29 N HA 0.268 4.947 4.740 -0.101 0.000 0.307 29 N C -0.694 174.772 175.510 -0.074 0.000 1.813 29 N CA -0.290 52.703 53.050 -0.095 0.000 0.901 29 N CB 1.211 39.715 38.487 0.029 0.000 1.354 29 N HN -0.455 7.558 8.380 -0.297 0.189 0.491 30 Q N 1.536 121.135 119.800 -0.335 0.000 2.096 30 Q HA -0.371 3.706 4.340 -0.567 -0.077 0.204 30 Q C 1.928 177.901 176.000 -0.045 0.000 0.982 30 Q CA 3.711 59.214 55.803 -0.500 0.000 0.850 30 Q CB -0.354 27.757 28.738 -1.045 0.000 0.901 30 Q HN 0.298 8.326 8.270 -0.402 0.000 0.422 31 S N -0.455 115.216 115.700 -0.049 0.000 2.419 31 S HA -0.261 4.244 4.470 0.060 0.000 0.235 31 S C 1.358 175.998 174.600 0.068 0.000 1.019 31 S CA 2.659 60.877 58.200 0.030 0.000 0.982 31 S CB -0.773 62.420 63.200 -0.011 0.000 0.789 31 S HN -0.018 8.212 8.310 -0.109 0.014 0.490 32 A N 1.107 123.952 122.820 0.043 0.000 2.121 32 A HA -0.093 4.173 4.320 -0.090 0.000 0.218 32 A C 0.699 178.167 177.584 -0.194 0.000 1.154 32 A CA 1.783 53.761 52.037 -0.097 0.000 0.679 32 A CB -0.644 18.249 19.000 -0.179 0.000 0.795 32 A HN -0.383 7.773 8.150 0.054 0.027 0.458 33 W N -3.630 117.807 121.300 0.229 0.000 3.123 33 W HA 0.146 5.084 4.660 0.462 0.000 0.383 33 W C 0.260 177.041 176.519 0.436 0.000 1.102 33 W CA -1.012 56.592 57.345 0.432 0.000 1.865 33 W CB -0.017 29.818 29.460 0.625 0.000 1.111 33 W HN -0.531 7.713 8.180 0.408 0.180 0.621 34 A N 1.047 124.101 122.820 0.391 0.000 1.948 34 A HA -0.360 4.170 4.320 0.350 0.000 0.220 34 A C 1.569 179.279 177.584 0.210 0.000 1.177 34 A CA 3.274 55.482 52.037 0.285 0.000 0.636 34 A CB -0.772 18.322 19.000 0.157 0.000 0.815 34 A HN -0.536 7.623 8.150 0.279 0.159 0.449 35 A N -1.751 121.155 122.820 0.145 0.000 1.986 35 A HA -0.306 3.982 4.320 -0.054 0.000 0.220 35 A C 1.394 178.877 177.584 -0.168 0.000 1.171 35 A CA 2.143 54.150 52.037 -0.051 0.000 0.640 35 A CB -0.567 18.329 19.000 -0.173 0.000 0.811 35 A HN 0.179 8.409 8.150 0.172 0.022 0.451 36 Y N -5.278 115.014 120.300 -0.014 0.000 2.519 36 Y HA -0.282 4.121 4.550 -0.246 0.000 0.287 36 Y C -0.537 175.119 175.900 -0.407 0.000 1.128 36 Y CA 1.083 59.010 58.100 -0.290 0.000 1.282 36 Y CB 0.169 38.288 38.460 -0.569 0.000 1.027 36 Y HN -0.642 7.833 8.280 0.397 0.043 0.551 37 E N -4.418 115.774 120.200 -0.013 0.000 2.320 37 E HA -0.469 3.961 4.350 0.133 0.000 0.234 37 E C -0.656 175.949 176.600 0.009 0.000 1.183 37 E CA 0.471 56.890 56.400 0.030 0.000 0.713 37 E CB -2.229 27.460 29.700 -0.019 0.000 1.226 37 E HN -0.657 7.730 8.360 0.112 0.040 0.382 38 F N -1.951 118.100 119.950 0.169 0.000 2.490 38 F HA -0.053 4.471 4.527 -0.176 -0.102 0.336 38 F C 1.159 176.853 175.800 -0.178 0.000 1.178 38 F CA 0.196 58.117 58.000 -0.132 0.000 1.301 38 F CB 0.667 39.452 39.000 -0.359 0.000 1.175 38 F HN -0.378 8.014 8.300 0.182 0.017 0.593 39 D N 1.987 122.332 120.400 -0.092 0.000 2.339 39 D HA 0.021 4.700 4.640 0.066 0.000 0.241 39 D C -0.830 175.399 176.300 -0.118 0.000 1.183 39 D CA -1.076 52.884 54.000 -0.066 0.000 0.859 39 D CB 0.249 40.984 40.800 -0.109 0.000 1.067 39 D HN -0.026 8.583 8.370 -0.152 -0.331 0.484 40 W N 5.735 127.163 121.300 0.213 0.000 3.316 40 W HA 0.029 4.930 4.660 0.402 0.000 0.327 40 W C -0.043 176.589 176.519 0.187 0.000 1.232 40 W CA -0.739 56.766 57.345 0.267 0.000 1.805 40 W CB 0.528 30.122 29.460 0.224 0.000 1.090 40 W HN 0.126 8.533 8.180 0.379 0.000 0.654 41 S N 1.349 117.216 115.700 0.278 0.000 2.576 41 S HA 0.034 4.626 4.470 0.204 0.000 0.276 41 S C -0.743 173.957 174.600 0.166 0.000 1.339 41 S CA 1.220 59.533 58.200 0.189 0.000 1.039 41 S CB 0.840 64.108 63.200 0.114 0.000 0.902 41 S HN -0.193 8.491 8.310 0.217 -0.245 0.516 42 T N 0.277 114.917 114.554 0.142 0.000 2.942 42 T HA 0.107 4.609 4.350 0.085 -0.101 0.327 42 T C -1.383 173.369 174.700 0.087 0.000 1.360 42 T CA -0.007 62.164 62.100 0.118 0.000 1.055 42 T CB 2.480 71.451 68.868 0.172 0.000 1.261 42 T HN -0.106 8.216 8.240 0.135 0.000 0.485 43 D N 6.886 127.320 120.400 0.057 0.000 2.342 43 D HA 0.361 5.033 4.640 0.055 0.000 0.221 43 D C 0.292 176.633 176.300 0.067 0.000 1.101 43 D CA -0.080 53.951 54.000 0.051 0.000 0.837 43 D CB 0.322 41.137 40.800 0.025 0.000 0.938 43 D HN 0.160 8.802 8.370 0.042 -0.248 0.508 44 L N -2.953 118.323 121.223 0.090 0.000 6.963 44 L HA -0.519 3.901 4.340 0.132 0.000 0.053 44 L C 0.648 177.587 176.870 0.115 0.000 1.740 44 L CA 1.854 56.766 54.840 0.119 0.000 1.613 44 L CB -1.850 40.286 42.059 0.129 0.000 2.780 44 L HN -0.198 8.011 8.230 0.094 0.076 1.092 45 c N -1.158 117.537 118.600 0.157 0.000 2.614 45 c HA 0.242 4.901 4.570 0.148 0.000 0.299 45 c C 1.985 176.140 174.090 0.108 0.000 1.293 45 c CA -0.920 55.517 56.329 0.181 0.000 1.713 45 c CB -1.879 40.849 42.510 0.364 0.000 1.890 45 c HN 0.455 8.785 8.230 0.167 0.000 0.602 46 T N 1.145 115.743 114.554 0.074 0.000 3.007 46 T HA -0.187 4.198 4.350 0.059 0.000 0.270 46 T C 0.705 175.416 174.700 0.019 0.000 1.107 46 T CA 2.617 64.747 62.100 0.049 0.000 1.118 46 T CB -0.276 68.619 68.868 0.044 0.000 0.889 46 T HN -0.106 8.098 8.240 0.075 0.080 0.506 47 Q N -1.080 118.719 119.800 -0.002 0.000 2.188 47 Q HA 0.148 4.480 4.340 -0.013 0.000 0.212 47 Q C -0.729 175.231 176.000 -0.065 0.000 0.846 47 Q CA -0.812 54.978 55.803 -0.023 0.000 0.989 47 Q CB 0.471 29.196 28.738 -0.021 0.000 1.114 47 Q HN 0.150 8.378 8.270 0.001 0.042 0.488 48 A N 1.135 123.886 122.820 -0.116 0.000 2.248 48 A HA 0.298 4.438 4.320 -0.300 0.000 0.316 48 A C -2.114 175.305 177.584 -0.275 0.000 1.101 48 A CA -2.023 49.821 52.037 -0.321 0.000 0.875 48 A CB -0.674 17.972 19.000 -0.589 0.000 1.207 48 A HN -0.620 7.313 8.150 -0.069 0.176 0.504 49 P HA 0.051 4.441 4.420 -0.049 0.000 0.274 49 P C -1.394 175.970 177.300 0.106 0.000 1.260 49 P CA -0.982 62.065 63.100 -0.088 0.000 0.793 49 P CB 0.380 32.079 31.700 -0.001 0.000 1.048 50 D N -1.122 119.353 120.400 0.126 0.000 2.419 50 D HA -0.241 4.462 4.640 0.105 0.000 0.236 50 D C -0.616 175.816 176.300 0.220 0.000 1.165 50 D CA 1.431 55.507 54.000 0.126 0.000 0.882 50 D CB 0.839 41.663 40.800 0.040 0.000 1.201 50 D HN -0.009 8.412 8.370 0.085 0.000 0.443 51 N N 0.442 119.213 118.700 0.118 0.000 2.844 51 N HA 0.213 4.988 4.740 0.058 0.000 0.268 51 N C -0.591 174.809 175.510 -0.183 0.000 1.574 51 N CA -2.700 50.368 53.050 0.030 0.000 0.838 51 N CB 0.563 39.105 38.487 0.091 0.000 1.177 51 N HN -0.004 8.420 8.380 0.073 0.000 0.495 52 P HA -0.039 4.157 4.420 -0.373 0.000 0.222 52 P C -0.019 176.843 177.300 -0.732 0.000 1.147 52 P CA 1.590 64.337 63.100 -0.589 0.000 0.790 52 P CB -0.044 31.176 31.700 -0.799 0.000 0.780 53 F N -4.280 115.485 119.950 -0.309 0.000 2.749 53 F HA 0.148 4.427 4.527 -0.414 0.000 0.300 53 F C 0.424 175.772 175.800 -0.753 0.000 1.103 53 F CA -0.380 57.270 58.000 -0.583 0.000 1.342 53 F CB 0.442 38.940 39.000 -0.837 0.000 1.098 53 F HN -0.546 7.321 8.300 -0.653 0.042 0.586 54 G N -0.155 108.372 108.800 -0.455 0.000 2.198 54 G HA2 -0.396 3.424 3.960 -0.234 0.000 0.257 54 G HA3 -0.396 3.401 3.960 -0.272 0.000 0.257 54 G C -0.089 174.571 174.900 -0.400 0.000 1.042 54 G CA 0.265 45.159 45.100 -0.343 0.000 0.791 54 G HN -0.604 7.387 8.290 -0.387 0.067 0.502 55 F N 0.341 120.087 119.950 -0.341 0.000 2.506 55 F HA 0.004 4.362 4.527 -0.283 0.000 0.351 55 F C -0.631 174.860 175.800 -0.516 0.000 1.136 55 F CA -2.686 55.008 58.000 -0.509 0.000 1.298 55 F CB -0.022 38.409 39.000 -0.949 0.000 1.145 55 F HN -0.729 7.391 8.300 -0.652 -0.211 0.593 56 P HA 0.113 4.564 4.420 0.052 0.000 0.247 56 P C -2.024 175.413 177.300 0.228 0.000 1.756 56 P CA -0.462 62.680 63.100 0.071 0.000 1.117 56 P CB -1.026 30.751 31.700 0.129 0.000 1.869 57 F N 2.122 122.167 119.950 0.159 0.000 2.664 57 F HA 0.131 4.739 4.527 0.136 0.000 0.303 57 F C 0.253 176.177 175.800 0.206 0.000 1.092 57 F CA -2.351 55.744 58.000 0.159 0.000 1.305 57 F CB -0.306 38.762 39.000 0.114 0.000 1.054 57 F HN -0.527 7.878 8.300 0.176 0.000 0.565 58 N N 0.435 119.339 118.700 0.340 0.000 2.104 58 N HA -0.209 4.703 4.740 0.286 0.000 0.190 58 N C 2.296 177.959 175.510 0.255 0.000 1.024 58 N CA 3.421 56.633 53.050 0.270 0.000 0.853 58 N CB -0.655 37.951 38.487 0.199 0.000 1.008 58 N HN -0.126 8.371 8.380 0.292 0.058 0.424 59 T N 1.356 116.059 114.554 0.248 0.000 2.915 59 T HA -0.246 4.271 4.350 0.279 0.000 0.269 59 T C 0.916 175.739 174.700 0.206 0.000 1.071 59 T CA 4.294 66.546 62.100 0.254 0.000 1.132 59 T CB -0.103 68.907 68.868 0.237 0.000 0.878 59 T HN 0.043 8.430 8.240 0.245 0.000 0.479 60 A N 2.453 125.408 122.820 0.225 0.000 1.873 60 A HA -0.188 4.223 4.320 0.152 0.000 0.215 60 A C 1.680 179.419 177.584 0.258 0.000 1.186 60 A CA 2.881 55.058 52.037 0.233 0.000 0.616 60 A CB -1.012 18.114 19.000 0.210 0.000 0.823 60 A HN -0.543 7.746 8.150 0.262 0.018 0.442 61 c N -1.538 117.243 118.600 0.302 0.000 2.413 61 c HA -0.391 4.102 4.570 -0.130 0.000 0.276 61 c C 2.223 176.302 174.090 -0.018 0.000 1.248 61 c CA 4.402 60.788 56.329 0.096 0.000 1.742 61 c CB -2.215 40.410 42.510 0.192 0.000 2.017 61 c HN -0.367 8.084 8.230 0.367 0.000 0.481 62 A N -0.022 122.841 122.820 0.071 0.000 1.933 62 A HA -0.223 4.165 4.320 0.113 0.000 0.218 62 A C 1.730 179.227 177.584 -0.145 0.000 1.175 62 A CA 2.899 54.996 52.037 0.100 0.000 0.628 62 A CB -0.713 18.477 19.000 0.317 0.000 0.814 62 A HN 0.052 8.283 8.150 0.136 0.000 0.444 63 R N -1.696 118.495 120.500 -0.514 0.000 2.115 63 R HA -0.310 3.024 4.340 -1.676 0.000 0.226 63 R C 1.782 177.798 176.300 -0.474 0.000 1.100 63 R CA 2.987 58.432 56.100 -1.090 0.000 0.980 63 R CB -0.068 29.492 30.300 -1.234 0.000 0.875 63 R HN -0.538 7.529 8.270 -0.338 0.000 0.445 64 H N 0.611 119.426 119.070 -0.425 0.000 2.357 64 H HA -0.232 4.113 4.556 -0.351 0.000 0.301 64 H C 1.649 176.733 175.328 -0.407 0.000 1.082 64 H CA 4.205 59.967 56.048 -0.476 0.000 1.342 64 H CB 0.297 29.490 29.762 -0.948 0.000 1.389 64 H HN -0.561 7.590 8.280 -0.216 0.000 0.511 65 D N -0.483 119.737 120.400 -0.300 0.000 2.123 65 D HA -0.357 4.116 4.640 -0.277 0.000 0.196 65 D C 2.090 178.329 176.300 -0.102 0.000 0.992 65 D CA 3.578 57.460 54.000 -0.197 0.000 0.833 65 D CB -0.509 40.256 40.800 -0.058 0.000 0.954 65 D HN -0.283 7.956 8.370 -0.218 0.000 0.455 66 F N 1.166 120.981 119.950 -0.225 0.000 2.102 66 F HA -0.233 4.189 4.527 -0.175 0.000 0.298 66 F C 1.939 177.619 175.800 -0.200 0.000 1.105 66 F CA 3.110 60.975 58.000 -0.225 0.000 1.239 66 F CB 0.100 38.925 39.000 -0.292 0.000 0.991 66 F HN -0.370 7.935 8.300 0.009 0.000 0.474 67 G N -2.046 106.753 108.800 -0.002 0.000 2.421 67 G HA2 -0.410 3.634 3.960 0.140 0.000 0.216 67 G HA3 -0.410 3.634 3.960 0.141 0.000 0.216 67 G C 0.961 175.981 174.900 0.200 0.000 1.171 67 G CA 2.062 47.227 45.100 0.110 0.000 0.775 67 G HN -0.293 7.981 8.290 -0.026 0.000 0.543 68 Y N 2.037 122.256 120.300 -0.135 0.000 2.097 68 Y HA -0.511 4.135 4.550 0.161 0.000 0.282 68 Y C 2.575 178.395 175.900 -0.134 0.000 1.152 68 Y CA 2.869 60.927 58.100 -0.070 0.000 1.136 68 Y CB 0.164 38.485 38.460 -0.233 0.000 0.975 68 Y HN -0.459 7.874 8.280 0.088 0.000 0.498 69 R N -3.575 116.898 120.500 -0.045 0.000 2.075 69 R HA -0.417 3.839 4.340 -0.139 0.000 0.232 69 R C 2.558 178.744 176.300 -0.189 0.000 1.126 69 R CA 4.089 60.104 56.100 -0.141 0.000 0.963 69 R CB -0.230 29.983 30.300 -0.145 0.000 0.858 69 R HN -0.063 8.177 8.270 -0.051 0.000 0.435 70 N N -1.018 117.499 118.700 -0.305 0.000 2.300 70 N HA -0.153 4.417 4.740 -0.283 0.000 0.179 70 N C 1.814 177.166 175.510 -0.262 0.000 1.016 70 N CA 3.054 55.886 53.050 -0.363 0.000 0.876 70 N CB 0.300 38.376 38.487 -0.685 0.000 0.979 70 N HN -0.462 7.703 8.380 -0.359 0.000 0.432 71 Y N -0.082 120.177 120.300 -0.068 0.000 2.314 71 Y HA -0.244 4.313 4.550 0.010 0.000 0.293 71 Y C 1.883 177.797 175.900 0.024 0.000 1.129 71 Y CA 3.783 61.894 58.100 0.018 0.000 1.201 71 Y CB -0.198 38.308 38.460 0.076 0.000 0.999 71 Y HN -0.298 8.009 8.280 0.046 0.000 0.541 72 K N -0.911 119.534 120.400 0.074 0.000 2.057 72 K HA -0.383 3.930 4.320 -0.012 0.000 0.207 72 K C 2.763 179.335 176.600 -0.047 0.000 1.049 72 K CA 3.277 59.526 56.287 -0.063 0.000 0.931 72 K CB -0.330 32.006 32.500 -0.273 0.000 0.714 72 K HN -0.210 8.067 8.250 0.045 0.000 0.440 73 A N -1.015 121.765 122.820 -0.068 0.000 2.067 73 A HA -0.094 4.190 4.320 -0.060 0.000 0.219 73 A C 1.082 178.644 177.584 -0.036 0.000 1.158 73 A CA 2.447 54.447 52.037 -0.062 0.000 0.661 73 A CB -0.786 18.167 19.000 -0.078 0.000 0.801 73 A HN -0.345 7.753 8.150 -0.085 0.000 0.452 74 A N -3.619 119.188 122.820 -0.022 0.000 2.218 74 A HA 0.041 4.355 4.320 -0.009 0.000 0.209 74 A C 0.112 177.720 177.584 0.041 0.000 1.168 74 A CA -0.097 51.942 52.037 0.003 0.000 0.804 74 A CB 0.341 19.334 19.000 -0.013 0.000 0.834 74 A HN -0.347 7.652 8.150 -0.025 0.136 0.482 75 G N -1.745 107.085 108.800 0.049 0.000 2.147 75 G HA2 -0.357 3.628 3.960 0.042 0.000 0.244 75 G HA3 -0.357 3.625 3.960 0.038 0.000 0.244 75 G C 0.101 175.052 174.900 0.085 0.000 1.005 75 G CA 0.299 45.431 45.100 0.053 0.000 0.713 75 G HN -0.548 7.595 8.290 0.041 0.171 0.515 76 S N -0.961 114.827 115.700 0.145 0.000 2.794 76 S HA 0.186 4.706 4.470 0.084 0.000 0.244 76 S C -0.688 173.993 174.600 0.135 0.000 1.045 76 S CA -1.427 56.854 58.200 0.135 0.000 1.114 76 S CB 0.331 63.609 63.200 0.131 0.000 1.085 76 S HN -0.703 7.680 8.310 0.179 0.034 0.488 77 F N 2.929 122.865 119.950 -0.023 0.000 2.102 77 F HA -0.417 4.048 4.527 -0.103 0.000 0.298 77 F C 0.457 176.155 175.800 -0.169 0.000 1.105 77 F CA 3.720 61.652 58.000 -0.114 0.000 1.239 77 F CB 0.331 39.239 39.000 -0.154 0.000 0.991 77 F HN -0.028 8.423 8.300 0.252 0.000 0.474 78 D N -1.699 118.582 120.400 -0.198 0.000 2.149 78 D HA -0.305 4.019 4.640 -0.527 0.000 0.198 78 D C 1.038 177.139 176.300 -0.332 0.000 0.990 78 D CA 3.308 57.114 54.000 -0.323 0.000 0.839 78 D CB -0.811 39.923 40.800 -0.109 0.000 0.948 78 D HN 0.141 8.512 8.370 0.000 0.000 0.460 79 A N -3.561 119.117 122.820 -0.236 0.000 2.066 79 A HA -0.077 4.144 4.320 -0.166 0.000 0.218 79 A C 0.808 178.225 177.584 -0.278 0.000 1.157 79 A CA 1.813 53.730 52.037 -0.200 0.000 0.670 79 A CB -0.029 18.894 19.000 -0.129 0.000 0.804 79 A HN 0.251 8.273 8.150 -0.184 0.018 0.453 80 N N -3.605 114.842 118.700 -0.422 0.000 2.250 80 N HA 0.001 4.494 4.740 -0.411 0.000 0.190 80 N C 1.005 176.239 175.510 -0.461 0.000 1.116 80 N CA 0.747 53.483 53.050 -0.523 0.000 0.881 80 N CB 1.208 39.101 38.487 -0.990 0.000 1.006 80 N HN -0.532 7.413 8.380 -0.456 0.161 0.491 81 K N 1.995 122.040 120.400 -0.591 0.000 2.044 81 K HA -0.404 3.591 4.320 -0.542 0.000 0.210 81 K C 1.349 177.851 176.600 -0.164 0.000 1.049 81 K CA 4.294 60.251 56.287 -0.550 0.000 0.927 81 K CB -0.108 31.854 32.500 -0.896 0.000 0.713 81 K HN -0.421 7.427 8.250 -0.671 0.000 0.443 82 S N -2.063 113.555 115.700 -0.136 0.000 2.370 82 S HA -0.345 4.151 4.470 0.045 0.000 0.226 82 S C 1.943 176.577 174.600 0.057 0.000 1.033 82 S CA 4.285 62.482 58.200 -0.005 0.000 1.011 82 S CB -0.475 62.711 63.200 -0.023 0.000 0.852 82 S HN 0.306 8.496 8.310 -0.200 0.000 0.457 83 R N 1.784 122.280 120.500 -0.007 0.000 2.081 83 R HA -0.266 4.102 4.340 0.047 0.000 0.235 83 R C 2.182 178.531 176.300 0.082 0.000 1.131 83 R CA 2.949 59.063 56.100 0.023 0.000 0.960 83 R CB -0.362 29.915 30.300 -0.037 0.000 0.856 83 R HN -0.552 7.677 8.270 -0.070 0.000 0.436 84 I N -0.620 119.998 120.570 0.080 0.000 2.226 84 I HA -0.507 3.745 4.170 0.137 0.000 0.245 84 I C 1.722 178.044 176.117 0.343 0.000 1.100 84 I CA 4.173 65.574 61.300 0.169 0.000 1.374 84 I CB -0.235 37.860 38.000 0.157 0.000 1.057 84 I HN -0.532 7.684 8.210 0.010 0.000 0.413 85 D N 0.501 121.145 120.400 0.407 0.000 2.097 85 D HA -0.224 4.804 4.640 0.646 0.000 0.195 85 D C 2.835 179.437 176.300 0.503 0.000 0.989 85 D CA 3.242 57.568 54.000 0.544 0.000 0.827 85 D CB -0.746 40.333 40.800 0.464 0.000 0.966 85 D HN -0.183 8.383 8.370 0.327 0.000 0.456 86 S N 0.164 116.069 115.700 0.342 0.000 2.368 86 S HA -0.408 4.120 4.470 0.097 0.000 0.225 86 S C 1.632 176.306 174.600 0.124 0.000 1.030 86 S CA 3.449 61.756 58.200 0.179 0.000 0.999 86 S CB -0.300 62.977 63.200 0.129 0.000 0.844 86 S HN -0.334 8.156 8.310 0.301 0.000 0.459 87 A N 1.402 124.313 122.820 0.153 0.000 1.933 87 A HA -0.305 4.048 4.320 0.056 0.000 0.218 87 A C 1.451 179.123 177.584 0.148 0.000 1.175 87 A CA 2.986 55.087 52.037 0.108 0.000 0.628 87 A CB -0.864 18.191 19.000 0.092 0.000 0.814 87 A HN -0.149 8.105 8.150 0.174 0.000 0.444 88 F N 0.343 120.325 119.950 0.052 0.000 2.102 88 F HA -0.387 4.115 4.527 -0.041 0.000 0.298 88 F C 0.889 176.668 175.800 -0.035 0.000 1.105 88 F CA 1.986 59.979 58.000 -0.012 0.000 1.239 88 F CB -0.141 38.823 39.000 -0.061 0.000 0.991 88 F HN -0.541 7.991 8.300 0.403 0.010 0.474 89 Y N 0.195 120.333 120.300 -0.270 0.000 2.165 89 Y HA -0.473 3.710 4.550 -0.612 0.000 0.286 89 Y C 1.786 177.481 175.900 -0.343 0.000 1.155 89 Y CA 1.997 59.803 58.100 -0.490 0.000 1.164 89 Y CB -0.311 37.674 38.460 -0.792 0.000 0.978 89 Y HN -0.447 7.913 8.280 0.134 0.000 0.513 90 E N -2.716 117.343 120.200 -0.235 0.000 2.106 90 E HA -0.379 3.740 4.350 -0.385 0.000 0.192 90 E C 2.682 179.168 176.600 -0.190 0.000 0.984 90 E CA 2.990 59.236 56.400 -0.258 0.000 0.806 90 E CB -0.809 28.805 29.700 -0.143 0.000 0.750 90 E HN -0.376 7.916 8.360 -0.113 0.000 0.458 91 D N -0.034 120.295 120.400 -0.119 0.000 2.117 91 D HA -0.178 4.434 4.640 -0.048 0.000 0.197 91 D C 2.417 178.635 176.300 -0.136 0.000 0.987 91 D CA 2.840 56.797 54.000 -0.071 0.000 0.829 91 D CB -0.417 40.387 40.800 0.008 0.000 0.961 91 D HN -0.274 8.046 8.370 -0.082 0.000 0.460 92 M N -0.423 118.992 119.600 -0.308 0.000 2.132 92 M HA -0.459 3.760 4.480 -0.435 0.000 0.263 92 M C 1.986 178.113 176.300 -0.288 0.000 1.065 92 M CA 4.203 59.197 55.300 -0.509 0.000 1.122 92 M CB 0.052 32.027 32.600 -1.042 0.000 1.365 92 M HN -0.375 7.715 8.290 -0.333 0.000 0.411 93 K N -0.806 119.399 120.400 -0.326 0.000 2.103 93 K HA -0.316 3.866 4.320 -0.230 0.000 0.207 93 K C 2.655 179.169 176.600 -0.143 0.000 1.048 93 K CA 3.268 59.394 56.287 -0.268 0.000 0.930 93 K CB -0.353 31.898 32.500 -0.414 0.000 0.716 93 K HN -0.221 7.790 8.250 -0.398 0.000 0.444 94 R N -1.683 118.747 120.500 -0.116 0.000 2.091 94 R HA -0.323 3.977 4.340 -0.067 0.000 0.238 94 R C 2.288 178.581 176.300 -0.011 0.000 1.136 94 R CA 3.697 59.763 56.100 -0.058 0.000 0.959 94 R CB -0.237 30.040 30.300 -0.039 0.000 0.856 94 R HN -0.568 7.605 8.270 -0.143 0.011 0.437 95 V N 0.021 119.964 119.914 0.048 0.000 2.332 95 V HA -0.381 3.790 4.120 0.085 0.000 0.248 95 V C 1.867 178.031 176.094 0.117 0.000 1.055 95 V CA 3.788 66.166 62.300 0.129 0.000 1.038 95 V CB -0.766 31.247 31.823 0.317 0.000 0.651 95 V HN -0.605 7.609 8.190 0.040 0.000 0.450 96 c N -2.507 116.153 118.600 0.100 0.000 2.432 96 c HA -0.115 4.610 4.570 0.260 0.000 0.282 96 c C 2.400 176.527 174.090 0.062 0.000 1.388 96 c CA 2.189 58.580 56.329 0.103 0.000 1.777 96 c CB -2.199 40.292 42.510 -0.031 0.000 1.882 96 c HN -0.367 7.797 8.230 0.066 0.105 0.520 97 T N -0.489 114.055 114.554 -0.017 0.000 3.051 97 T HA -0.189 4.143 4.350 -0.029 0.000 0.269 97 T C 1.272 175.924 174.700 -0.081 0.000 1.127 97 T CA 2.065 64.139 62.100 -0.043 0.000 1.107 97 T CB -0.980 67.856 68.868 -0.053 0.000 0.898 97 T HN -0.433 7.758 8.240 -0.025 0.034 0.517 98 G N 0.973 109.667 108.800 -0.177 0.000 2.848 98 G HA2 -0.107 3.716 3.960 -0.228 0.000 0.208 98 G HA3 -0.107 3.579 3.960 -0.458 0.000 0.208 98 G C -0.865 173.754 174.900 -0.468 0.000 1.152 98 G CA 0.331 45.223 45.100 -0.346 0.000 0.789 98 G HN -0.508 7.633 8.290 -0.157 0.055 0.531 99 Y N -1.081 119.211 120.300 -0.013 0.000 2.549 99 Y HA 0.159 4.714 4.550 0.009 0.000 0.339 99 Y C -2.058 173.829 175.900 -0.022 0.000 1.053 99 Y CA -1.978 56.119 58.100 -0.006 0.000 1.105 99 Y CB 2.653 41.116 38.460 0.005 0.000 1.258 99 Y HN -0.686 7.493 8.280 -0.045 0.074 0.478 100 T N -4.285 110.356 114.554 0.145 0.000 2.926 100 T HA 0.097 4.475 4.350 0.047 0.000 0.289 100 T C 0.406 175.134 174.700 0.046 0.000 1.054 100 T CA -1.742 60.396 62.100 0.064 0.000 1.015 100 T CB 2.298 71.186 68.868 0.034 0.000 1.167 100 T HN -0.065 8.283 8.240 0.179 0.000 0.526 101 G N 1.003 109.812 108.800 0.015 0.000 2.582 101 G HA2 -0.396 3.559 3.960 -0.008 0.000 0.288 101 G HA3 -0.396 3.563 3.960 -0.003 0.000 0.288 101 G C 0.444 175.334 174.900 -0.016 0.000 1.247 101 G CA 0.379 45.478 45.100 -0.003 0.000 0.972 101 G HN 0.232 8.529 8.290 0.011 0.000 0.557 102 E N 2.419 122.599 120.200 -0.034 0.000 2.130 102 E HA -0.374 3.942 4.350 -0.057 0.000 0.196 102 E C 2.206 178.755 176.600 -0.086 0.000 0.998 102 E CA 3.057 59.420 56.400 -0.063 0.000 0.806 102 E CB -0.242 29.406 29.700 -0.085 0.000 0.738 102 E HN 0.314 8.656 8.360 -0.030 0.000 0.459 103 K N -2.609 117.749 120.400 -0.071 0.000 2.148 103 K HA -0.292 3.955 4.320 -0.122 0.000 0.204 103 K C 2.260 178.804 176.600 -0.093 0.000 1.050 103 K CA 2.961 59.197 56.287 -0.086 0.000 0.942 103 K CB -0.513 31.953 32.500 -0.057 0.000 0.724 103 K HN -0.414 7.792 8.250 -0.046 0.016 0.446 104 N N 0.206 118.898 118.700 -0.014 0.000 2.069 104 N HA -0.278 4.460 4.740 -0.003 0.000 0.191 104 N C 1.775 177.241 175.510 -0.073 0.000 1.031 104 N CA 3.627 56.666 53.050 -0.017 0.000 0.852 104 N CB -0.132 38.369 38.487 0.022 0.000 1.018 104 N HN -0.523 7.868 8.380 0.019 0.000 0.423 105 T N 2.628 117.150 114.554 -0.054 0.000 2.708 105 T HA -0.401 3.923 4.350 -0.042 0.000 0.266 105 T C 1.500 176.180 174.700 -0.034 0.000 1.037 105 T CA 4.951 67.025 62.100 -0.044 0.000 1.146 105 T CB -0.257 68.589 68.868 -0.037 0.000 0.865 105 T HN -0.563 7.650 8.240 -0.045 0.000 0.435 106 A N 0.707 123.504 122.820 -0.039 0.000 1.902 106 A HA -0.219 4.168 4.320 0.111 0.000 0.217 106 A C 1.637 179.252 177.584 0.050 0.000 1.181 106 A CA 3.139 55.211 52.037 0.057 0.000 0.623 106 A CB -1.063 17.918 19.000 -0.032 0.000 0.818 106 A HN -0.040 8.071 8.150 -0.065 0.000 0.443 107 c N -0.388 118.004 118.600 -0.347 0.000 2.432 107 c HA -0.440 3.325 4.570 -1.341 0.000 0.277 107 c C 1.778 175.734 174.090 -0.224 0.000 1.249 107 c CA 3.814 59.611 56.329 -0.886 0.000 1.725 107 c CB -1.565 40.194 42.510 -1.252 0.000 2.028 107 c HN -0.132 7.903 8.230 -0.326 0.000 0.477 108 N N -0.218 118.414 118.700 -0.113 0.000 2.166 108 N HA -0.266 4.476 4.740 0.004 0.000 0.186 108 N C 2.651 178.238 175.510 0.128 0.000 1.019 108 N CA 3.017 56.071 53.050 0.006 0.000 0.856 108 N CB -0.644 37.833 38.487 -0.017 0.000 0.993 108 N HN -0.071 8.224 8.380 -0.141 0.000 0.426 109 S N 1.413 117.187 115.700 0.123 0.000 2.368 109 S HA -0.277 4.336 4.470 0.238 0.000 0.224 109 S C 1.694 176.472 174.600 0.296 0.000 1.029 109 S CA 4.271 62.601 58.200 0.217 0.000 0.988 109 S CB -0.111 63.194 63.200 0.175 0.000 0.838 109 S HN -0.073 8.266 8.310 0.072 0.015 0.462 110 T N 4.686 119.393 114.554 0.256 0.000 2.746 110 T HA -0.379 4.139 4.350 0.279 0.000 0.267 110 T C 1.378 176.184 174.700 0.177 0.000 1.039 110 T CA 5.067 67.322 62.100 0.259 0.000 1.142 110 T CB -0.319 68.732 68.868 0.306 0.000 0.866 110 T HN -0.375 7.999 8.240 0.222 0.000 0.444 111 A N 2.239 125.138 122.820 0.132 0.000 1.883 111 A HA -0.156 3.935 4.320 -0.383 0.000 0.217 111 A C 1.288 178.966 177.584 0.157 0.000 1.186 111 A CA 2.813 54.813 52.037 -0.062 0.000 0.624 111 A CB -0.746 18.207 19.000 -0.078 0.000 0.822 111 A HN -0.236 8.014 8.150 0.168 0.000 0.444 112 W N -1.319 120.046 121.300 0.108 0.000 2.358 112 W HA -0.353 4.226 4.660 -0.134 0.000 0.303 112 W C 1.504 178.051 176.519 0.048 0.000 1.208 112 W CA 4.847 62.208 57.345 0.026 0.000 1.274 112 W CB -0.146 29.352 29.460 0.062 0.000 1.138 112 W HN 0.010 8.468 8.180 0.463 0.000 0.515 113 T N 1.696 116.359 114.554 0.183 0.000 2.788 113 T HA -0.450 3.798 4.350 -0.170 0.000 0.268 113 T C 2.064 176.801 174.700 0.062 0.000 1.044 113 T CA 5.766 67.894 62.100 0.046 0.000 1.139 113 T CB -0.322 68.698 68.868 0.253 0.000 0.867 113 T HN -0.302 8.154 8.240 0.361 0.000 0.454 114 Y N 1.135 121.391 120.300 -0.074 0.000 2.145 114 Y HA -0.358 4.196 4.550 0.006 0.000 0.286 114 Y C 1.823 177.655 175.900 -0.113 0.000 1.145 114 Y CA 2.308 60.364 58.100 -0.072 0.000 1.148 114 Y CB -0.554 37.811 38.460 -0.158 0.000 0.981 114 Y HN -0.378 8.132 8.280 0.382 0.000 0.507 115 Y N -0.424 119.724 120.300 -0.255 0.000 2.145 115 Y HA -0.588 3.841 4.550 -0.200 0.000 0.286 115 Y C 1.832 177.522 175.900 -0.350 0.000 1.145 115 Y CA 3.126 61.016 58.100 -0.350 0.000 1.148 115 Y CB 0.401 38.474 38.460 -0.645 0.000 0.981 115 Y HN -0.281 7.978 8.280 -0.036 0.000 0.507 116 Q N -2.497 116.897 119.800 -0.677 0.000 2.167 116 Q HA -0.385 3.443 4.340 -0.854 0.000 0.202 116 Q C 2.481 178.217 176.000 -0.439 0.000 0.970 116 Q CA 2.329 57.684 55.803 -0.746 0.000 0.855 116 Q CB -0.613 27.544 28.738 -0.968 0.000 0.911 116 Q HN -0.031 7.847 8.270 -0.653 0.000 0.438 117 A N -1.625 121.027 122.820 -0.280 0.000 2.119 117 A HA -0.162 4.034 4.320 -0.207 0.000 0.217 117 A C 0.844 178.411 177.584 -0.028 0.000 1.153 117 A CA 2.372 54.311 52.037 -0.163 0.000 0.692 117 A CB -0.496 18.436 19.000 -0.113 0.000 0.799 117 A HN -0.399 7.570 8.150 -0.263 0.023 0.458 118 V N -5.342 114.573 119.914 0.002 0.000 3.085 118 V HA 0.105 4.494 4.120 0.448 0.000 0.245 118 V C 1.424 177.608 176.094 0.149 0.000 1.114 118 V CA 1.495 63.928 62.300 0.221 0.000 1.108 118 V CB 0.177 32.126 31.823 0.211 0.000 0.798 118 V HN -0.737 7.369 8.190 -0.083 0.035 0.471 119 K N 1.320 121.625 120.400 -0.158 0.000 2.209 119 K HA -0.216 4.029 4.320 -0.126 0.000 0.204 119 K C 2.849 179.350 176.600 -0.166 0.000 1.048 119 K CA 3.101 59.251 56.287 -0.229 0.000 0.940 119 K CB -0.596 31.605 32.500 -0.499 0.000 0.729 119 K HN -0.355 7.713 8.250 -0.304 0.000 0.451 120 I N -0.527 119.900 120.570 -0.238 0.000 2.567 120 I HA -0.324 3.695 4.170 -0.252 0.000 0.257 120 I C 0.450 176.381 176.117 -0.310 0.000 1.184 120 I CA 1.599 62.708 61.300 -0.318 0.000 1.451 120 I CB -0.112 37.621 38.000 -0.445 0.000 1.089 120 I HN -0.609 7.411 8.210 -0.257 0.035 0.441 121 F N -1.629 118.305 119.950 -0.026 0.000 2.743 121 F HA -0.094 4.435 4.527 0.003 0.000 0.297 121 F C 0.322 176.124 175.800 0.003 0.000 1.131 121 F CA 0.671 58.678 58.000 0.011 0.000 1.426 121 F CB 0.920 39.962 39.000 0.070 0.000 1.116 121 F HN -0.811 7.476 8.300 0.055 0.047 0.583 122 G N 0.000 108.874 108.800 0.123 0.000 5.446 122 G HA2 0.000 nan 3.960 nan 0.000 0.244 122 G HA3 0.000 3.990 3.960 0.049 0.000 0.244 122 G CA 0.000 45.122 45.100 0.037 0.000 0.502 122 G HN 0.000 8.315 8.290 0.095 0.032 0.925