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 1de3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVTWTcLNDQ KNPKTNKYET KRLLYNQNKA ESNSHHAPLS DGKTGSSYPH DATA SEQUENCE WFTNGYDGDG KLPKGRTPIK FGKSDcDRPP KHSKDGNGKT DHYLLEFPTF DATA SEQUENCE PDGHDYKFDS KKPKENPGPA RVIYTYPNKV FcGIIAHTKE NQGELKLcSH 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 4.304 4.320 -0.026 0.000 0.244 1 A C 0.000 177.565 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 1 A CB 0.000 18.965 19.000 -0.057 0.000 0.831 2 V N 1.710 121.596 119.914 -0.047 0.000 2.743 2 V HA 0.039 4.110 4.120 -0.083 0.000 0.301 2 V C -1.211 174.899 176.094 0.027 0.000 1.057 2 V CA -0.390 61.861 62.300 -0.081 0.000 1.006 2 V CB 1.552 33.244 31.823 -0.218 0.000 1.024 2 V HN -0.183 7.972 8.190 -0.059 0.000 0.473 3 T N 6.193 120.750 114.554 0.004 0.000 3.060 3 T HA 0.396 5.013 4.350 0.180 -0.159 0.367 3 T C -1.183 173.590 174.700 0.122 0.000 1.229 3 T CA -0.449 61.712 62.100 0.102 0.000 1.104 3 T CB 0.575 69.480 68.868 0.061 0.000 1.083 3 T HN 0.483 8.682 8.240 -0.067 0.000 0.524 4 W N 7.806 129.206 121.300 0.166 0.000 2.481 4 W HA -0.023 4.900 4.660 0.237 -0.121 0.320 4 W C -1.105 175.530 176.519 0.195 0.000 1.209 4 W CA -0.025 57.442 57.345 0.204 0.000 1.400 4 W CB -0.751 28.834 29.460 0.210 0.000 1.361 4 W HN 1.037 9.579 8.180 0.603 0.000 0.456 5 T N 7.436 122.159 114.554 0.281 0.000 2.823 5 T HA 0.714 5.454 4.350 0.289 -0.217 0.279 5 T C -1.289 173.514 174.700 0.172 0.000 0.998 5 T CA -0.450 61.781 62.100 0.219 0.000 0.994 5 T CB 2.099 71.046 68.868 0.131 0.000 0.960 5 T HN 0.589 8.937 8.240 0.180 0.000 0.448 6 c N 4.517 123.214 118.600 0.161 0.000 2.667 6 c HA 0.375 4.990 4.570 0.076 0.000 0.323 6 c C -2.017 172.120 174.090 0.078 0.000 1.214 6 c CA -0.713 55.672 56.329 0.094 0.000 1.721 6 c CB 3.859 46.398 42.510 0.050 0.000 2.275 6 c HN 0.924 9.156 8.230 0.208 0.123 0.491 7 L N 3.175 124.425 121.223 0.045 0.000 2.384 7 L HA 0.759 5.382 4.340 0.049 -0.253 0.261 7 L C -1.069 175.816 176.870 0.025 0.000 1.024 7 L CA -1.203 53.658 54.840 0.036 0.000 0.899 7 L CB 0.683 42.754 42.059 0.020 0.000 1.243 7 L HN 0.342 8.590 8.230 0.029 0.000 0.449 8 N N 4.126 122.851 118.700 0.041 0.000 2.487 8 N HA 0.091 4.893 4.740 0.019 -0.051 0.292 8 N C -2.180 173.358 175.510 0.047 0.000 1.108 8 N CA -0.463 52.610 53.050 0.039 0.000 0.956 8 N CB 2.831 41.352 38.487 0.056 0.000 1.176 8 N HN -0.387 8.028 8.380 0.058 0.000 0.484 9 D N 1.907 122.322 120.400 0.024 0.000 2.396 9 D HA 0.355 5.278 4.640 0.094 -0.227 0.225 9 D C -0.905 175.578 176.300 0.304 0.000 1.121 9 D CA -0.777 53.257 54.000 0.057 0.000 0.853 9 D CB 0.866 41.522 40.800 -0.239 0.000 1.043 9 D HN 0.457 8.688 8.370 -0.019 0.127 0.500 10 Q N 5.985 125.972 119.800 0.312 0.000 2.303 10 Q HA 0.192 4.677 4.340 0.241 0.000 0.257 10 Q C -0.805 175.262 176.000 0.111 0.000 0.941 10 Q CA -1.042 54.898 55.803 0.229 0.000 0.931 10 Q CB 2.507 31.306 28.738 0.102 0.000 1.215 10 Q HN 0.948 9.251 8.270 0.228 0.103 0.437 11 K N 7.411 127.661 120.400 -0.249 0.000 2.142 11 K HA -0.069 3.905 4.320 -0.713 -0.083 0.250 11 K C -0.316 176.119 176.600 -0.275 0.000 1.148 11 K CA -0.443 55.444 56.287 -0.668 0.000 1.040 11 K CB -0.515 31.297 32.500 -1.148 0.000 1.569 11 K HN -0.244 8.103 8.250 -0.135 -0.179 0.361 12 N N 7.069 125.679 118.700 -0.150 0.000 2.365 12 N HA -0.099 4.605 4.740 -0.060 0.000 0.265 12 N C -0.489 174.965 175.510 -0.093 0.000 1.288 12 N CA -1.430 51.571 53.050 -0.081 0.000 0.869 12 N CB 0.716 39.179 38.487 -0.039 0.000 1.071 12 N HN -0.076 8.213 8.380 -0.121 0.018 0.480 13 P HA -0.018 4.353 4.420 -0.081 0.000 0.222 13 P C -0.038 177.235 177.300 -0.044 0.000 1.153 13 P CA 1.726 64.788 63.100 -0.064 0.000 0.798 13 P CB 0.218 31.888 31.700 -0.049 0.000 0.796 14 K N -0.315 120.064 120.400 -0.034 0.000 2.026 14 K HA -0.236 4.072 4.320 -0.020 0.000 0.208 14 K C 0.976 177.562 176.600 -0.023 0.000 1.048 14 K CA 2.543 58.817 56.287 -0.023 0.000 0.929 14 K CB 0.021 32.512 32.500 -0.015 0.000 0.713 14 K HN 0.344 8.551 8.250 -0.033 0.023 0.439 15 T N -5.949 108.589 114.554 -0.027 0.000 3.086 15 T HA -0.027 4.313 4.350 -0.016 0.000 0.250 15 T C 0.472 175.152 174.700 -0.034 0.000 1.074 15 T CA -1.346 60.740 62.100 -0.023 0.000 0.988 15 T CB 0.420 69.280 68.868 -0.014 0.000 0.988 15 T HN -0.286 7.935 8.240 -0.031 0.000 0.530 16 N N -0.625 118.042 118.700 -0.055 0.000 2.666 16 N HA -0.401 4.348 4.740 -0.105 -0.072 0.248 16 N C -1.104 174.351 175.510 -0.092 0.000 1.118 16 N CA 1.771 54.775 53.050 -0.078 0.000 0.722 16 N CB -0.682 37.773 38.487 -0.054 0.000 1.050 16 N HN -0.204 7.960 8.380 -0.056 0.183 0.550 17 K N -2.242 118.106 120.400 -0.086 0.000 2.340 17 K HA 0.238 4.541 4.320 -0.027 0.000 0.244 17 K C -2.364 174.199 176.600 -0.061 0.000 0.973 17 K CA -1.407 54.855 56.287 -0.042 0.000 0.828 17 K CB 3.208 35.712 32.500 0.007 0.000 1.226 17 K HN -1.004 7.165 8.250 -0.079 0.034 0.437 18 Y N 1.412 121.713 120.300 0.000 0.000 2.383 18 Y HA 0.299 4.958 4.550 0.001 -0.109 0.344 18 Y C 0.094 175.995 175.900 0.003 0.000 0.986 18 Y CA -0.831 57.270 58.100 0.001 0.000 1.175 18 Y CB 0.438 38.898 38.460 -0.000 0.000 1.152 18 Y HN 0.200 8.594 8.280 0.190 0.000 0.511 19 E N 6.200 126.536 120.200 0.226 0.000 2.227 19 E HA 0.425 4.835 4.350 0.100 0.000 0.268 19 E C -0.908 175.759 176.600 0.113 0.000 0.907 19 E CA -2.112 54.362 56.400 0.123 0.000 0.786 19 E CB 3.569 33.315 29.700 0.077 0.000 1.191 19 E HN 0.807 9.199 8.360 0.241 0.113 0.411 20 T N 5.709 120.304 114.554 0.068 0.000 3.016 20 T HA 0.348 4.929 4.350 0.052 -0.199 0.335 20 T C -0.324 174.403 174.700 0.046 0.000 1.176 20 T CA -0.430 61.699 62.100 0.047 0.000 0.987 20 T CB -0.142 68.740 68.868 0.023 0.000 1.073 20 T HN 0.324 8.598 8.240 0.056 0.000 0.547 21 K N 5.178 125.612 120.400 0.055 0.000 2.098 21 K HA 0.131 4.478 4.320 0.045 0.000 0.257 21 K C -0.649 175.985 176.600 0.057 0.000 0.999 21 K CA -1.309 55.010 56.287 0.053 0.000 0.924 21 K CB 1.352 33.886 32.500 0.056 0.000 1.028 21 K HN 0.036 8.325 8.250 0.065 0.000 0.466 22 R N 0.766 121.300 120.500 0.056 0.000 2.280 22 R HA 0.375 4.943 4.340 0.071 -0.185 0.326 22 R C -0.233 176.121 176.300 0.090 0.000 1.080 22 R CA -0.805 55.335 56.100 0.068 0.000 1.002 22 R CB 0.029 30.361 30.300 0.053 0.000 1.136 22 R HN 0.416 8.715 8.270 0.049 0.000 0.509 23 L N 6.033 127.336 121.223 0.134 0.000 2.401 23 L HA 0.009 4.429 4.340 0.133 0.000 0.283 23 L C -1.586 175.471 176.870 0.312 0.000 1.151 23 L CA -0.482 54.487 54.840 0.215 0.000 0.942 23 L CB 0.117 42.365 42.059 0.315 0.000 1.283 23 L HN 0.888 9.094 8.230 0.129 0.101 0.442 24 L N 5.620 126.944 121.223 0.168 0.000 2.319 24 L HA 0.175 4.801 4.340 0.271 -0.123 0.280 24 L C -1.495 175.427 176.870 0.087 0.000 1.099 24 L CA -0.330 54.614 54.840 0.175 0.000 0.828 24 L CB -0.034 42.076 42.059 0.085 0.000 1.150 24 L HN -0.287 7.988 8.230 0.075 0.000 0.442 25 Y N 5.632 126.007 120.300 0.125 0.000 2.446 25 Y HA 0.158 4.757 4.550 0.082 0.000 0.345 25 Y C -1.611 174.381 175.900 0.153 0.000 0.984 25 Y CA -1.130 57.045 58.100 0.124 0.000 1.058 25 Y CB 3.906 42.445 38.460 0.131 0.000 1.220 25 Y HN 0.827 9.286 8.280 0.503 0.122 0.455 26 N N 1.417 120.232 118.700 0.193 0.000 2.414 26 N HA 0.257 5.233 4.740 0.154 -0.144 0.256 26 N C 0.699 176.275 175.510 0.110 0.000 1.029 26 N CA -0.327 52.801 53.050 0.131 0.000 0.948 26 N CB 1.317 39.826 38.487 0.036 0.000 1.102 26 N HN 0.551 8.997 8.380 0.110 0.000 0.496 27 Q N 8.644 128.529 119.800 0.141 0.000 2.096 27 Q HA -0.543 3.697 4.340 -0.168 0.000 0.208 27 Q C 1.213 177.028 176.000 -0.308 0.000 0.993 27 Q CA 4.218 59.944 55.803 -0.128 0.000 0.862 27 Q CB 0.016 28.666 28.738 -0.145 0.000 0.915 27 Q HN 0.012 8.447 8.270 0.275 0.000 0.416 28 N N -1.003 117.574 118.700 -0.205 0.000 2.096 28 N HA -0.363 4.215 4.740 -0.270 0.000 0.195 28 N C 2.171 177.563 175.510 -0.197 0.000 1.017 28 N CA 3.179 56.105 53.050 -0.205 0.000 0.870 28 N CB -0.458 37.957 38.487 -0.121 0.000 1.024 28 N HN 0.255 8.557 8.380 -0.131 0.000 0.434 29 K N -1.050 119.276 120.400 -0.124 0.000 2.062 29 K HA -0.204 4.048 4.320 -0.113 0.000 0.205 29 K C 1.881 178.414 176.600 -0.111 0.000 1.051 29 K CA 2.485 58.717 56.287 -0.092 0.000 0.941 29 K CB -0.564 31.926 32.500 -0.017 0.000 0.719 29 K HN -0.249 7.825 8.250 -0.079 0.128 0.440 30 A N 0.443 123.208 122.820 -0.092 0.000 1.845 30 A HA -0.140 4.170 4.320 -0.016 0.000 0.215 30 A C 1.870 179.312 177.584 -0.237 0.000 1.195 30 A CA 3.128 55.120 52.037 -0.076 0.000 0.616 30 A CB -0.653 18.372 19.000 0.042 0.000 0.832 30 A HN -0.177 7.847 8.150 -0.072 0.083 0.443 31 E N -1.564 118.383 120.200 -0.422 0.000 2.333 31 E HA -0.265 3.758 4.350 -0.545 0.000 0.198 31 E C 2.311 178.404 176.600 -0.843 0.000 1.007 31 E CA 2.237 58.239 56.400 -0.662 0.000 0.845 31 E CB -0.625 28.609 29.700 -0.777 0.000 0.766 31 E HN 0.631 8.566 8.360 -0.518 0.114 0.507 32 S N -0.356 115.052 115.700 -0.486 0.000 2.387 32 S HA -0.199 4.082 4.470 -0.314 0.000 0.221 32 S C 1.969 176.398 174.600 -0.283 0.000 1.041 32 S CA 1.716 59.717 58.200 -0.331 0.000 0.959 32 S CB 0.051 63.118 63.200 -0.222 0.000 0.843 32 S HN -0.352 7.567 8.310 -0.376 0.165 0.488 33 N N 2.943 121.454 118.700 -0.315 0.000 2.104 33 N HA -0.260 4.293 4.740 -0.311 0.000 0.190 33 N C 1.931 177.037 175.510 -0.674 0.000 1.024 33 N CA 2.852 55.653 53.050 -0.416 0.000 0.853 33 N CB -0.013 38.263 38.487 -0.353 0.000 1.008 33 N HN 0.467 8.565 8.380 -0.267 0.122 0.424 34 S N -2.143 113.170 115.700 -0.645 0.000 2.423 34 S HA -0.285 3.702 4.470 -0.806 0.000 0.231 34 S C 0.471 174.869 174.600 -0.336 0.000 1.014 34 S CA 2.984 60.750 58.200 -0.723 0.000 0.965 34 S CB 0.089 62.603 63.200 -1.145 0.000 0.785 34 S HN 0.143 8.132 8.310 -0.536 0.000 0.495 35 H N -0.891 117.987 119.070 -0.319 0.000 2.610 35 H HA 0.019 4.483 4.556 -0.154 0.000 0.302 35 H C -0.428 174.900 175.328 -0.001 0.000 1.063 35 H CA -0.057 55.903 56.048 -0.146 0.000 1.159 35 H CB -0.283 29.416 29.762 -0.106 0.000 1.427 35 H HN -0.413 7.539 8.280 -0.260 0.172 0.553 36 H N -1.014 117.998 119.070 -0.096 0.000 2.602 36 H HA 0.117 4.689 4.556 0.026 0.000 0.222 36 H C -0.480 174.850 175.328 0.003 0.000 0.886 36 H CA 0.425 56.457 56.048 -0.028 0.000 1.008 36 H CB 3.594 33.348 29.762 -0.014 0.000 1.380 36 H HN -0.605 7.524 8.280 -0.072 0.108 0.417 37 A N 2.426 125.162 122.820 -0.141 0.000 2.445 37 A HA 0.149 4.377 4.320 -0.154 0.000 0.242 37 A C -2.346 175.235 177.584 -0.005 0.000 1.075 37 A CA -1.160 50.703 52.037 -0.291 0.000 0.777 37 A CB -0.422 18.165 19.000 -0.687 0.000 1.013 37 A HN -0.413 7.537 8.150 -0.334 0.000 0.493 38 P HA 0.030 4.527 4.420 0.127 0.000 0.275 38 P C -1.459 175.936 177.300 0.158 0.000 1.228 38 P CA -0.551 62.643 63.100 0.156 0.000 0.786 38 P CB 1.136 32.955 31.700 0.198 0.000 0.927 39 L N 2.769 124.079 121.223 0.146 0.000 2.375 39 L HA 0.010 4.423 4.340 0.121 0.000 0.276 39 L C -0.649 176.208 176.870 -0.021 0.000 1.162 39 L CA 0.098 54.988 54.840 0.083 0.000 0.991 39 L CB -1.046 41.129 42.059 0.193 0.000 1.315 39 L HN 0.207 8.528 8.230 0.151 0.000 0.431 40 S N 1.794 117.550 115.700 0.093 0.000 2.616 40 S HA 0.108 4.571 4.470 -0.011 0.000 0.276 40 S C -1.707 172.989 174.600 0.159 0.000 1.159 40 S CA -0.740 57.508 58.200 0.080 0.000 1.000 40 S CB 2.763 66.010 63.200 0.077 0.000 1.117 40 S HN -0.329 8.085 8.310 0.173 0.000 0.464 41 D N 5.242 125.684 120.400 0.069 0.000 2.382 41 D HA -0.191 4.819 4.640 0.323 -0.175 0.259 41 D C 1.114 177.498 176.300 0.140 0.000 1.224 41 D CA 0.486 54.566 54.000 0.134 0.000 0.894 41 D CB 0.456 41.201 40.800 -0.092 0.000 1.127 41 D HN -0.455 7.831 8.370 -0.141 0.000 0.487 42 G N 5.294 114.229 108.800 0.224 0.000 2.325 42 G HA2 -0.448 3.704 3.960 0.159 0.000 0.274 42 G HA3 -0.448 3.607 3.960 0.158 0.000 0.274 42 G C -0.844 174.119 174.900 0.106 0.000 0.921 42 G CA 1.006 46.204 45.100 0.163 0.000 1.340 42 G HN 0.068 8.541 8.290 0.305 0.000 0.447 43 K N -0.284 120.190 120.400 0.124 0.000 2.817 43 K HA 0.291 4.654 4.320 0.071 0.000 0.183 43 K C -1.090 175.586 176.600 0.126 0.000 1.145 43 K CA -0.282 56.065 56.287 0.099 0.000 1.114 43 K CB 1.312 33.861 32.500 0.081 0.000 0.767 43 K HN -0.440 7.911 8.250 0.168 0.000 0.453 44 T N -2.071 112.570 114.554 0.146 0.000 2.812 44 T HA 0.288 4.727 4.350 0.149 0.000 0.294 44 T C 0.034 174.797 174.700 0.105 0.000 1.159 44 T CA -2.136 60.071 62.100 0.178 0.000 1.008 44 T CB 3.655 72.742 68.868 0.364 0.000 1.289 44 T HN -0.957 7.363 8.240 0.133 0.000 0.514 45 G N 1.577 110.421 108.800 0.073 0.000 2.628 45 G HA2 -0.290 3.672 3.960 0.003 0.000 0.217 45 G HA3 -0.290 3.882 3.960 -0.026 -0.227 0.217 45 G C 1.216 176.118 174.900 0.003 0.000 1.240 45 G CA 2.057 47.163 45.100 0.011 0.000 0.792 45 G HN 0.667 8.999 8.290 0.071 0.000 0.593 46 S N 2.359 118.079 115.700 0.034 0.000 2.603 46 S HA -0.178 4.271 4.470 -0.036 0.000 0.229 46 S C 0.489 174.892 174.600 -0.327 0.000 0.972 46 S CA 1.341 59.524 58.200 -0.028 0.000 0.935 46 S CB 0.578 63.937 63.200 0.266 0.000 0.769 46 S HN -0.137 8.077 8.310 0.083 0.146 0.536 47 S N -3.295 112.329 115.700 -0.126 0.000 1.630 47 S HA -0.423 4.163 4.470 0.013 -0.107 0.242 47 S C -1.348 173.302 174.600 0.083 0.000 0.845 47 S CA 1.734 59.877 58.200 -0.095 0.000 1.337 47 S CB -1.125 61.940 63.200 -0.225 0.000 1.633 47 S HN -0.053 8.020 8.310 0.008 0.242 0.521 48 Y N 3.632 124.069 120.300 0.230 0.000 2.702 48 Y HA -0.018 4.800 4.550 0.244 -0.121 0.336 48 Y C -1.424 174.646 175.900 0.283 0.000 1.235 48 Y CA -0.931 57.294 58.100 0.208 0.000 1.492 48 Y CB -1.082 37.381 38.460 0.006 0.000 1.308 48 Y HN -0.823 7.042 8.280 -0.509 0.110 0.589 49 P HA 0.078 4.790 4.420 0.487 0.000 0.282 49 P C -1.412 176.180 177.300 0.487 0.000 1.274 49 P CA -0.266 63.131 63.100 0.495 0.000 0.770 49 P CB 0.141 32.162 31.700 0.535 0.000 0.867 50 H N 2.516 121.841 119.070 0.425 0.000 2.481 50 H HA 0.090 4.939 4.556 0.354 -0.080 0.339 50 H C -1.069 174.500 175.328 0.401 0.000 1.131 50 H CA -2.020 54.258 56.048 0.384 0.000 1.301 50 H CB 1.310 31.291 29.762 0.365 0.000 1.476 50 H HN -0.362 8.406 8.280 0.814 0.000 0.529 51 W N 4.231 125.617 121.300 0.142 0.000 2.257 51 W HA -0.253 4.714 4.660 0.351 -0.096 0.337 51 W C -1.528 174.948 176.519 -0.073 0.000 1.321 51 W CA 0.752 58.183 57.345 0.143 0.000 1.267 51 W CB 0.328 29.843 29.460 0.091 0.000 1.187 51 W HN 0.339 9.213 8.180 0.547 -0.365 0.565 52 F N 10.878 130.438 119.950 -0.650 0.000 2.303 52 F HA 0.289 4.358 4.527 -0.764 0.000 0.368 52 F C -0.401 174.824 175.800 -0.958 0.000 1.105 52 F CA -3.218 54.338 58.000 -0.739 0.000 1.153 52 F CB 0.602 39.367 39.000 -0.391 0.000 1.362 52 F HN 0.737 8.959 8.300 0.060 0.114 0.511 53 T N 4.340 117.944 114.554 -1.583 0.000 2.714 53 T HA -0.460 3.043 4.350 -1.411 0.000 0.268 53 T C 0.606 174.865 174.700 -0.734 0.000 1.036 53 T CA 3.097 64.442 62.100 -1.257 0.000 1.148 53 T CB -0.042 68.293 68.868 -0.888 0.000 0.856 53 T HN -0.079 7.341 8.240 -1.367 0.000 0.462 54 N N -0.250 117.561 118.700 -1.481 0.000 2.693 54 N HA -0.456 3.073 4.740 -2.019 0.000 0.249 54 N C -0.209 174.822 175.510 -0.798 0.000 1.119 54 N CA 0.670 52.901 53.050 -1.366 0.000 0.717 54 N CB -0.782 37.303 38.487 -0.671 0.000 1.071 54 N HN 0.135 7.144 8.380 -2.247 0.023 0.555 55 G N -5.161 103.267 108.800 -0.621 0.000 2.336 55 G HA2 -0.499 3.271 3.960 -0.317 0.000 0.233 55 G HA3 -0.499 3.160 3.960 -0.502 0.000 0.233 55 G C -0.118 174.576 174.900 -0.344 0.000 1.053 55 G CA 0.454 45.283 45.100 -0.451 0.000 0.625 55 G HN -0.453 7.412 8.290 -0.627 0.049 0.511 56 Y N 0.265 120.482 120.300 -0.139 0.000 2.546 56 Y HA -0.237 4.467 4.550 0.005 -0.151 0.351 56 Y C 0.906 176.846 175.900 0.068 0.000 1.266 56 Y CA 0.670 58.771 58.100 0.002 0.000 1.487 56 Y CB -0.098 38.416 38.460 0.090 0.000 1.365 56 Y HN -0.345 7.493 8.280 -0.477 0.156 0.642 57 D N -0.170 120.418 120.400 0.314 0.000 2.346 57 D HA -0.020 4.757 4.640 0.229 0.000 0.206 57 D C 0.378 176.911 176.300 0.388 0.000 1.001 57 D CA 0.829 54.991 54.000 0.270 0.000 0.871 57 D CB 1.533 42.426 40.800 0.156 0.000 0.943 57 D HN 0.407 8.964 8.370 0.311 0.000 0.518 58 G N -1.599 107.417 108.800 0.360 0.000 2.188 58 G HA2 -0.202 3.673 3.960 -0.141 0.000 0.112 58 G HA3 -0.202 3.604 3.960 -0.257 0.000 0.112 58 G C -1.609 173.239 174.900 -0.087 0.000 1.048 58 G CA -0.124 44.953 45.100 -0.039 0.000 0.720 58 G HN 0.191 8.681 8.290 0.418 0.051 0.487 59 D N -0.619 119.775 120.400 -0.010 0.000 2.001 59 D HA 0.073 4.656 4.640 -0.095 0.000 0.337 59 D C -0.790 175.466 176.300 -0.073 0.000 1.148 59 D CA 1.089 55.059 54.000 -0.050 0.000 1.057 59 D CB 1.982 42.778 40.800 -0.007 0.000 1.884 59 D HN -0.123 8.291 8.370 0.074 0.000 0.529 60 G N -1.422 107.367 108.800 -0.019 0.000 3.617 60 G HA2 -0.147 3.600 3.960 -0.355 0.000 0.217 60 G HA3 -0.147 3.790 3.960 -0.037 0.000 0.217 60 G C -1.166 173.879 174.900 0.241 0.000 0.967 60 G CA 0.090 45.167 45.100 -0.037 0.000 0.878 60 G HN -0.448 7.893 8.290 0.085 0.000 0.439 61 K N 0.392 120.902 120.400 0.183 0.000 2.202 61 K HA 0.165 4.585 4.320 0.167 0.000 0.264 61 K C -1.292 175.425 176.600 0.193 0.000 1.010 61 K CA -0.539 55.849 56.287 0.168 0.000 0.940 61 K CB 0.948 33.504 32.500 0.093 0.000 0.983 61 K HN -0.326 7.995 8.250 0.119 0.000 0.475 62 L N 0.287 121.572 121.223 0.103 0.000 2.330 62 L HA 0.318 4.784 4.340 0.046 -0.099 0.271 62 L C -1.117 175.759 176.870 0.010 0.000 1.013 62 L CA -2.723 52.131 54.840 0.023 0.000 0.816 62 L CB 0.333 42.340 42.059 -0.087 0.000 1.287 62 L HN -0.082 8.194 8.230 0.076 0.000 0.435 63 P HA 0.063 4.490 4.420 0.011 0.000 0.312 63 P C -1.263 176.028 177.300 -0.016 0.000 1.307 63 P CA -1.070 62.028 63.100 -0.002 0.000 0.738 63 P CB 0.854 32.552 31.700 -0.003 0.000 1.422 64 K N -0.065 120.327 120.400 -0.013 0.000 2.361 64 K HA -0.264 4.047 4.320 -0.014 0.000 0.283 64 K C 0.377 176.960 176.600 -0.029 0.000 1.078 64 K CA 0.856 57.133 56.287 -0.017 0.000 1.041 64 K CB -1.002 31.492 32.500 -0.011 0.000 0.932 64 K HN 0.099 8.344 8.250 -0.008 0.000 0.462 65 G N 4.758 113.538 108.800 -0.034 0.000 2.956 65 G HA2 -0.320 3.616 3.960 -0.040 0.000 0.263 65 G HA3 -0.320 3.614 3.960 -0.043 0.000 0.263 65 G C -0.944 173.916 174.900 -0.066 0.000 1.090 65 G CA -0.333 44.740 45.100 -0.045 0.000 1.185 65 G HN 0.149 8.422 8.290 -0.029 0.000 0.566 66 R N -1.201 119.258 120.500 -0.069 0.000 2.446 66 R HA -0.166 4.098 4.340 -0.126 0.000 0.325 66 R C -0.095 176.133 176.300 -0.121 0.000 0.997 66 R CA 0.457 56.495 56.100 -0.102 0.000 1.010 66 R CB 0.171 30.423 30.300 -0.080 0.000 0.946 66 R HN -0.179 8.059 8.270 -0.052 0.000 0.422 67 T N 4.357 118.812 114.554 -0.164 0.000 3.658 67 T HA 0.294 4.558 4.350 -0.142 0.000 0.245 67 T C -2.218 172.345 174.700 -0.230 0.000 1.292 67 T CA -3.475 58.527 62.100 -0.164 0.000 1.598 67 T CB 0.185 68.979 68.868 -0.124 0.000 0.861 67 T HN 0.145 8.267 8.240 -0.197 0.000 0.663 68 P HA 0.149 4.401 4.420 -0.465 -0.111 0.276 68 P C -0.679 176.467 177.300 -0.257 0.000 1.264 68 P CA -0.982 61.886 63.100 -0.387 0.000 0.769 68 P CB 0.605 31.975 31.700 -0.550 0.000 0.840 69 I N 4.123 124.539 120.570 -0.258 0.000 2.872 69 I HA -0.315 3.663 4.170 -0.320 0.000 0.287 69 I C -0.244 175.570 176.117 -0.505 0.000 1.197 69 I CA 0.889 61.960 61.300 -0.382 0.000 1.390 69 I CB 0.090 37.835 38.000 -0.425 0.000 1.400 69 I HN 0.182 8.244 8.210 -0.246 0.000 0.544 70 K N 7.888 128.070 120.400 -0.365 0.000 2.284 70 K HA 0.007 4.295 4.320 -0.053 0.000 0.287 70 K C -0.449 175.988 176.600 -0.273 0.000 1.081 70 K CA -0.179 55.990 56.287 -0.196 0.000 0.910 70 K CB 0.077 32.525 32.500 -0.086 0.000 1.088 70 K HN 0.159 8.233 8.250 -0.293 0.000 0.478 71 F N 5.364 125.347 119.950 0.054 0.000 2.387 71 F HA -0.008 4.572 4.527 0.088 0.000 0.294 71 F C 0.928 176.777 175.800 0.082 0.000 1.093 71 F CA 1.071 59.114 58.000 0.072 0.000 1.420 71 F CB 0.396 39.426 39.000 0.051 0.000 1.086 71 F HN 0.264 8.728 8.300 0.274 0.000 0.531 72 G N -4.485 104.463 108.800 0.247 0.000 2.143 72 G HA2 -0.322 3.709 3.960 0.120 0.000 0.175 72 G HA3 -0.322 3.728 3.960 0.150 0.000 0.175 72 G C -0.828 174.166 174.900 0.157 0.000 1.004 72 G CA -0.197 45.001 45.100 0.163 0.000 0.671 72 G HN -0.126 8.319 8.290 0.259 0.000 0.512 73 K N -0.784 119.726 120.400 0.183 0.000 2.238 73 K HA 0.267 4.652 4.320 0.108 0.000 0.239 73 K C -0.201 176.471 176.600 0.120 0.000 0.987 73 K CA -1.697 54.668 56.287 0.130 0.000 0.857 73 K CB 1.791 34.353 32.500 0.102 0.000 1.154 73 K HN -0.467 7.932 8.250 0.248 0.000 0.439 74 S N -0.374 115.377 115.700 0.085 0.000 2.456 74 S HA -0.138 4.385 4.470 0.087 0.000 0.224 74 S C 0.324 174.966 174.600 0.070 0.000 1.035 74 S CA 2.290 60.535 58.200 0.074 0.000 0.940 74 S CB 0.189 63.418 63.200 0.050 0.000 0.799 74 S HN 0.452 8.804 8.310 0.071 0.000 0.508 75 D N 1.545 121.978 120.400 0.055 0.000 2.162 75 D HA -0.072 4.596 4.640 0.048 0.000 0.203 75 D C 0.984 177.322 176.300 0.064 0.000 0.967 75 D CA 2.211 56.239 54.000 0.048 0.000 0.840 75 D CB -0.634 40.178 40.800 0.020 0.000 0.972 75 D HN 0.025 8.425 8.370 0.050 0.000 0.482 76 c N -2.892 115.738 118.600 0.051 0.000 2.435 76 c HA -0.036 4.520 4.570 -0.024 0.000 0.279 76 c C 0.941 175.162 174.090 0.218 0.000 1.321 76 c CA 1.600 57.953 56.329 0.039 0.000 1.752 76 c CB -0.536 41.908 42.510 -0.110 0.000 1.959 76 c HN 0.161 8.423 8.230 0.052 0.000 0.500 77 D N -1.233 119.305 120.400 0.231 0.000 2.333 77 D HA -0.039 4.841 4.640 0.400 0.000 0.208 77 D C 0.268 176.703 176.300 0.224 0.000 0.984 77 D CA 0.835 55.006 54.000 0.285 0.000 0.873 77 D CB 0.631 41.560 40.800 0.216 0.000 0.935 77 D HN -0.254 8.204 8.370 0.176 0.017 0.521 78 R N -0.242 120.330 120.500 0.121 0.000 2.861 78 R HA 0.001 4.380 4.340 0.065 0.000 0.268 78 R C -1.535 174.706 176.300 -0.098 0.000 1.027 78 R CA -0.475 55.661 56.100 0.060 0.000 1.163 78 R CB -0.762 29.596 30.300 0.097 0.000 1.060 78 R HN -0.711 7.455 8.270 0.120 0.176 0.483 79 P HA 0.196 4.215 4.420 -0.669 0.000 0.270 79 P C -2.184 174.930 177.300 -0.311 0.000 1.242 79 P CA -1.876 61.041 63.100 -0.305 0.000 0.768 79 P CB -0.490 31.139 31.700 -0.118 0.000 0.820 80 P HA 0.089 4.577 4.420 -0.272 -0.232 0.268 80 P C -0.482 176.649 177.300 -0.281 0.000 1.541 80 P CA -1.193 61.764 63.100 -0.238 0.000 1.093 80 P CB 0.039 31.783 31.700 0.074 0.000 1.551 81 K N 5.456 125.569 120.400 -0.479 0.000 2.408 81 K HA -0.163 4.006 4.320 -0.252 0.000 0.231 81 K C -0.969 175.462 176.600 -0.281 0.000 1.261 81 K CA -1.007 55.075 56.287 -0.342 0.000 1.193 81 K CB -1.533 30.768 32.500 -0.332 0.000 1.431 81 K HN -0.028 7.676 8.250 -0.911 0.000 0.243 82 H N 3.012 121.784 119.070 -0.497 0.000 2.878 82 H HA -0.042 4.308 4.556 -0.673 -0.198 0.290 82 H C -0.830 174.165 175.328 -0.555 0.000 1.065 82 H CA 0.683 56.283 56.048 -0.746 0.000 1.477 82 H CB 0.142 28.968 29.762 -1.560 0.000 1.484 82 H HN -0.166 7.873 8.280 -0.328 0.044 0.504 83 S N 6.979 122.198 115.700 -0.801 0.000 2.307 83 S HA 0.046 4.291 4.470 -0.375 0.000 0.252 83 S C 1.868 176.054 174.600 -0.690 0.000 1.204 83 S CA -0.467 57.401 58.200 -0.554 0.000 1.018 83 S CB 0.902 63.895 63.200 -0.346 0.000 1.077 83 S HN 0.002 8.058 8.310 -0.825 -0.240 0.454 84 K N 0.362 120.522 120.400 -0.400 0.000 1.969 84 K HA -0.200 3.997 4.320 -0.205 0.000 0.216 84 K C 0.756 177.168 176.600 -0.314 0.000 1.048 84 K CA 2.569 58.691 56.287 -0.275 0.000 0.948 84 K CB -0.082 32.324 32.500 -0.158 0.000 0.726 84 K HN 0.222 8.296 8.250 -0.293 0.000 0.442 85 D N -4.042 116.177 120.400 -0.303 0.000 2.427 85 D HA 0.155 4.702 4.640 -0.155 0.000 0.224 85 D C -0.854 175.196 176.300 -0.416 0.000 1.157 85 D CA -0.262 53.592 54.000 -0.244 0.000 0.828 85 D CB 0.380 41.107 40.800 -0.123 0.000 0.974 85 D HN -0.385 7.825 8.370 -0.267 0.000 0.498 86 G N -0.162 108.156 108.800 -0.804 0.000 2.395 86 G HA2 -0.434 3.076 3.960 -1.145 0.000 0.300 86 G HA3 -0.434 2.699 3.960 -1.379 0.000 0.300 86 G C -1.916 172.580 174.900 -0.674 0.000 0.998 86 G CA 1.139 45.592 45.100 -1.079 0.000 1.046 86 G HN -0.597 6.886 8.290 -1.027 0.191 0.513 87 N N -3.074 115.426 118.700 -0.334 0.000 2.824 87 N HA 0.114 4.873 4.740 0.032 0.000 0.224 87 N C -1.097 174.394 175.510 -0.032 0.000 1.418 87 N CA -1.639 51.356 53.050 -0.091 0.000 0.743 87 N CB 0.499 38.939 38.487 -0.078 0.000 1.395 87 N HN -0.597 7.556 8.380 -0.350 0.017 0.548 88 G N 0.649 109.456 108.800 0.012 0.000 3.311 88 G HA2 0.075 4.017 3.960 -0.030 0.000 0.169 88 G HA3 0.075 4.033 3.960 -0.003 0.000 0.169 88 G C -0.121 174.811 174.900 0.053 0.000 1.852 88 G CA 0.551 45.654 45.100 0.006 0.000 1.010 88 G HN 0.119 8.452 8.290 0.072 0.000 0.530 89 K N -2.822 117.608 120.400 0.050 0.000 2.287 89 K HA 0.198 4.547 4.320 0.048 0.000 0.199 89 K C 0.710 177.344 176.600 0.056 0.000 1.061 89 K CA 1.956 58.271 56.287 0.047 0.000 0.976 89 K CB 1.054 33.568 32.500 0.023 0.000 0.898 89 K HN 0.347 8.618 8.250 0.036 0.000 0.492 90 T N -0.031 114.567 114.554 0.073 0.000 3.855 90 T HA 0.038 4.387 4.350 -0.002 0.000 0.313 90 T C -1.550 173.231 174.700 0.135 0.000 0.938 90 T CA -0.890 61.240 62.100 0.049 0.000 1.011 90 T CB -0.167 68.707 68.868 0.010 0.000 1.188 90 T HN -0.586 7.701 8.240 0.079 0.000 0.477 91 D N 1.850 122.395 120.400 0.241 0.000 2.583 91 D HA -0.223 4.526 4.640 0.181 0.000 0.232 91 D C -0.555 176.018 176.300 0.455 0.000 1.128 91 D CA 1.394 55.587 54.000 0.321 0.000 0.859 91 D CB 0.683 41.684 40.800 0.336 0.000 1.169 91 D HN -0.168 8.348 8.370 0.244 0.000 0.481 92 H N 0.220 119.441 119.070 0.252 0.000 2.355 92 H HA 0.358 5.214 4.556 0.182 -0.191 0.232 92 H C -1.144 174.304 175.328 0.200 0.000 1.422 92 H CA -2.502 53.649 56.048 0.172 0.000 1.261 92 H CB -0.573 29.206 29.762 0.028 0.000 1.595 92 H HN -0.013 8.236 8.280 -0.052 0.000 0.529 93 Y N -0.558 119.803 120.300 0.103 0.000 2.352 93 Y HA 0.351 4.889 4.550 -0.018 0.000 0.326 93 Y C -2.121 173.883 175.900 0.174 0.000 1.166 93 Y CA -2.940 55.207 58.100 0.079 0.000 1.182 93 Y CB 1.530 40.012 38.460 0.038 0.000 1.216 93 Y HN -0.949 7.735 8.280 0.608 -0.039 0.474 94 L N 3.276 124.604 121.223 0.175 0.000 2.325 94 L HA 0.023 4.384 4.340 -0.187 -0.133 0.284 94 L C -0.310 176.576 176.870 0.028 0.000 1.089 94 L CA -0.330 54.511 54.840 0.002 0.000 0.836 94 L CB 0.160 42.277 42.059 0.097 0.000 1.184 94 L HN 0.148 8.603 8.230 0.376 0.000 0.444 95 L N 3.901 124.901 121.223 -0.373 0.000 2.399 95 L HA 0.236 4.693 4.340 0.028 -0.100 0.265 95 L C -1.199 175.390 176.870 -0.467 0.000 1.089 95 L CA -0.689 53.944 54.840 -0.345 0.000 0.802 95 L CB 1.111 42.878 42.059 -0.486 0.000 1.180 95 L HN 0.431 8.283 8.230 -0.630 0.000 0.454 96 E N 0.559 120.574 120.200 -0.310 0.000 2.402 96 E HA 0.552 4.899 4.350 -0.374 -0.221 0.244 96 E C -1.461 175.099 176.600 -0.067 0.000 0.945 96 E CA -1.602 54.594 56.400 -0.340 0.000 0.774 96 E CB 2.531 31.877 29.700 -0.589 0.000 1.296 96 E HN 0.548 8.771 8.360 -0.228 0.000 0.414 97 F N 7.201 127.127 119.950 -0.041 0.000 2.394 97 F HA 0.374 4.906 4.527 0.008 0.000 0.340 97 F C -2.362 173.368 175.800 -0.117 0.000 1.105 97 F CA -2.514 55.496 58.000 0.016 0.000 1.124 97 F CB 2.985 42.089 39.000 0.174 0.000 1.145 97 F HN 0.071 8.540 8.300 0.281 0.000 0.505 98 P HA -0.005 4.215 4.420 -0.333 0.000 0.263 98 P C -1.485 175.913 177.300 0.164 0.000 1.601 98 P CA -0.445 62.419 63.100 -0.393 0.000 1.161 98 P CB -1.060 30.212 31.700 -0.713 0.000 1.730 99 T N 3.251 117.949 114.554 0.241 0.000 2.907 99 T HA -0.058 4.709 4.350 0.695 0.000 0.298 99 T C -0.945 173.978 174.700 0.371 0.000 1.017 99 T CA 0.501 62.854 62.100 0.422 0.000 1.118 99 T CB 1.143 70.160 68.868 0.249 0.000 0.948 99 T HN -0.448 7.817 8.240 0.043 0.000 0.531 100 F N 5.528 125.609 119.950 0.218 0.000 2.458 100 F HA 0.389 5.036 4.527 0.201 0.000 0.330 100 F C -1.279 174.432 175.800 -0.148 0.000 1.082 100 F CA -2.630 55.392 58.000 0.037 0.000 0.995 100 F CB 1.322 40.050 39.000 -0.454 0.000 1.170 100 F HN 0.433 9.114 8.300 0.635 0.000 0.478 101 P HA -0.183 3.701 4.420 -0.894 0.000 0.217 101 P C -0.095 177.074 177.300 -0.219 0.000 1.154 101 P CA 1.609 64.300 63.100 -0.680 0.000 0.841 101 P CB 0.610 31.799 31.700 -0.851 0.000 0.788 102 D N -1.773 118.592 120.400 -0.058 0.000 2.203 102 D HA -0.254 4.410 4.640 0.041 0.000 0.199 102 D C 1.041 177.370 176.300 0.047 0.000 0.997 102 D CA 1.575 55.614 54.000 0.066 0.000 0.863 102 D CB -0.294 40.687 40.800 0.301 0.000 0.928 102 D HN -0.247 8.112 8.370 -0.019 0.000 0.458 103 G N -2.751 106.047 108.800 -0.003 0.000 2.131 103 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.223 103 G HA3 -0.339 3.624 3.960 0.004 0.000 0.223 103 G C -0.982 173.938 174.900 0.033 0.000 0.990 103 G CA -0.107 44.995 45.100 0.003 0.000 0.671 103 G HN -0.402 7.700 8.290 -0.046 0.160 0.521 104 H N -1.764 117.339 119.070 0.054 0.000 2.505 104 H HA 0.124 4.670 4.556 -0.016 0.000 0.355 104 H C -1.239 174.103 175.328 0.023 0.000 1.179 104 H CA -1.660 54.390 56.048 0.003 0.000 1.343 104 H CB 1.280 31.023 29.762 -0.032 0.000 1.501 104 H HN -0.496 7.684 8.280 -0.106 0.037 0.569 105 D N -0.696 119.824 120.400 0.200 0.000 2.524 105 D HA -0.003 4.959 4.640 0.274 -0.157 0.222 105 D C -0.881 175.613 176.300 0.323 0.000 1.142 105 D CA -1.446 52.704 54.000 0.250 0.000 0.973 105 D CB -2.305 38.605 40.800 0.184 0.000 1.025 105 D HN 0.170 8.650 8.370 0.184 0.000 0.519 106 Y N 3.265 123.649 120.300 0.140 0.000 3.073 106 Y HA -0.390 4.088 4.550 -0.120 0.000 0.343 106 Y C 0.470 176.488 175.900 0.197 0.000 1.274 106 Y CA 1.111 59.196 58.100 -0.025 0.000 1.554 106 Y CB 0.860 39.107 38.460 -0.355 0.000 1.250 106 Y HN -0.737 7.638 8.280 0.159 0.000 0.622 107 K N 7.981 127.913 120.400 -0.780 0.000 2.054 107 K HA -0.200 3.761 4.320 -0.598 0.000 0.242 107 K C -0.447 175.492 176.600 -1.101 0.000 1.157 107 K CA 0.468 56.282 56.287 -0.787 0.000 1.079 107 K CB -2.652 29.554 32.500 -0.489 0.000 1.331 107 K HN 0.266 8.129 8.250 -0.645 0.000 0.317 108 F N -0.187 119.478 119.950 -0.475 0.000 2.661 108 F HA -0.088 4.427 4.527 -0.019 0.000 0.298 108 F C 0.278 176.101 175.800 0.039 0.000 1.137 108 F CA 0.685 58.663 58.000 -0.037 0.000 1.454 108 F CB -0.577 38.639 39.000 0.360 0.000 1.103 108 F HN 0.225 8.174 8.300 -0.513 0.042 0.577 109 D N -0.439 119.558 120.400 -0.671 0.000 2.348 109 D HA -0.155 4.492 4.640 -0.112 -0.074 0.211 109 D C -0.253 175.925 176.300 -0.203 0.000 0.998 109 D CA 0.657 54.445 54.000 -0.353 0.000 0.873 109 D CB -0.088 40.430 40.800 -0.471 0.000 0.925 109 D HN 0.231 7.923 8.370 -1.029 0.060 0.524 110 S N 0.229 115.786 115.700 -0.238 0.000 2.681 110 S HA -0.030 4.366 4.470 -0.123 0.000 0.313 110 S C -0.151 174.407 174.600 -0.070 0.000 1.137 110 S CA -0.097 58.014 58.200 -0.148 0.000 1.045 110 S CB -0.388 62.707 63.200 -0.175 0.000 1.208 110 S HN -0.722 7.220 8.310 -0.338 0.165 0.523 111 K N 5.981 126.354 120.400 -0.045 0.000 1.978 111 K HA -0.282 4.117 4.320 -0.015 -0.088 0.214 111 K C -0.868 175.727 176.600 -0.008 0.000 1.049 111 K CA 2.595 58.871 56.287 -0.020 0.000 0.939 111 K CB 0.453 32.944 32.500 -0.016 0.000 0.721 111 K HN -0.403 7.816 8.250 -0.052 0.000 0.441 112 K N -2.731 117.662 120.400 -0.012 0.000 2.507 112 K HA 0.308 4.631 4.320 0.006 0.000 0.252 112 K C -2.030 174.564 176.600 -0.009 0.000 0.943 112 K CA -1.993 54.292 56.287 -0.004 0.000 0.808 112 K CB 0.187 32.686 32.500 -0.002 0.000 1.142 112 K HN -0.393 7.845 8.250 -0.020 0.000 0.426 113 P HA 0.021 4.451 4.420 0.018 0.000 0.289 113 P C -2.000 175.316 177.300 0.028 0.000 1.299 113 P CA -0.303 62.806 63.100 0.016 0.000 0.766 113 P CB 0.967 32.679 31.700 0.020 0.000 1.226 114 K N 0.082 120.523 120.400 0.069 0.000 2.762 114 K HA 0.114 4.516 4.320 0.137 0.000 0.272 114 K C -0.871 175.851 176.600 0.202 0.000 1.093 114 K CA -0.029 56.342 56.287 0.140 0.000 1.048 114 K CB 0.904 33.477 32.500 0.121 0.000 1.304 114 K HN -0.197 8.093 8.250 0.068 0.000 0.511 115 E N 4.662 125.019 120.200 0.262 0.000 2.467 115 E HA -0.224 4.225 4.350 0.165 0.000 0.264 115 E C -0.443 176.306 176.600 0.248 0.000 1.020 115 E CA 0.493 57.045 56.400 0.253 0.000 0.945 115 E CB 0.834 30.712 29.700 0.297 0.000 0.942 115 E HN 0.148 8.672 8.360 0.272 0.000 0.449 116 N N 3.207 121.995 118.700 0.146 0.000 2.353 116 N HA -0.119 4.668 4.740 0.078 0.000 0.248 116 N C -1.054 174.474 175.510 0.031 0.000 1.240 116 N CA -0.208 52.891 53.050 0.082 0.000 0.862 116 N CB 0.412 38.928 38.487 0.049 0.000 1.086 116 N HN 0.193 8.650 8.380 0.127 0.000 0.453 117 P HA 0.022 4.232 4.420 -0.350 0.000 0.302 117 P C -1.323 175.813 177.300 -0.274 0.000 1.301 117 P CA -0.470 62.513 63.100 -0.196 0.000 0.745 117 P CB 0.773 32.404 31.700 -0.115 0.000 1.331 118 G N -3.559 104.955 108.800 -0.477 0.000 2.511 118 G HA2 0.231 3.943 3.960 -0.413 0.000 0.318 118 G HA3 0.231 3.669 3.960 -0.869 0.000 0.318 118 G C -1.558 173.160 174.900 -0.303 0.000 1.210 118 G CA -2.209 42.572 45.100 -0.533 0.000 0.969 118 G HN 0.113 8.110 8.290 -0.488 0.000 0.484 119 P HA -0.019 4.400 4.420 -0.001 0.000 0.211 119 P C 0.013 177.264 177.300 -0.082 0.000 1.191 119 P CA 0.469 63.541 63.100 -0.047 0.000 0.909 119 P CB 0.877 32.572 31.700 -0.009 0.000 0.770 120 A N 0.182 122.855 122.820 -0.245 0.000 2.492 120 A HA -0.035 4.275 4.320 -0.382 -0.218 0.254 120 A C -0.812 176.474 177.584 -0.497 0.000 1.091 120 A CA 0.222 51.951 52.037 -0.513 0.000 0.768 120 A CB 0.318 18.641 19.000 -1.128 0.000 1.028 120 A HN -0.182 7.861 8.150 -0.178 0.000 0.498 121 R N 2.212 122.468 120.500 -0.406 0.000 2.744 121 R HA 0.517 4.887 4.340 -0.221 -0.162 0.279 121 R C -1.533 174.601 176.300 -0.277 0.000 0.977 121 R CA -1.908 54.010 56.100 -0.302 0.000 0.906 121 R CB 4.292 34.398 30.300 -0.322 0.000 1.197 121 R HN 0.877 8.787 8.270 -0.399 0.120 0.463 122 V N 3.089 122.938 119.914 -0.107 0.000 2.546 122 V HA 0.291 4.409 4.120 -0.218 -0.128 0.284 122 V C -2.212 173.846 176.094 -0.060 0.000 1.050 122 V CA -0.915 61.348 62.300 -0.060 0.000 0.981 122 V CB 1.741 33.629 31.823 0.109 0.000 0.990 122 V HN 0.594 8.799 8.190 0.025 0.000 0.474 123 I N 6.420 126.851 120.570 -0.231 0.000 2.474 123 I HA 0.893 5.018 4.170 -0.424 -0.209 0.294 123 I C -1.031 174.889 176.117 -0.329 0.000 1.005 123 I CA -3.740 57.339 61.300 -0.367 0.000 1.113 123 I CB 0.836 38.587 38.000 -0.415 0.000 1.289 123 I HN 0.875 8.844 8.210 -0.402 0.000 0.436 124 Y N -0.363 119.735 120.300 -0.336 0.000 2.521 124 Y HA 0.465 4.811 4.550 -0.339 0.000 0.326 124 Y C -2.055 173.752 175.900 -0.155 0.000 1.176 124 Y CA -1.334 56.615 58.100 -0.251 0.000 1.079 124 Y CB 1.115 39.504 38.460 -0.118 0.000 1.341 124 Y HN 0.024 7.844 8.280 -0.766 0.000 0.456 125 T N -2.227 112.296 114.554 -0.052 0.000 2.885 125 T HA -0.023 4.248 4.350 -0.132 0.000 0.356 125 T C -1.686 173.051 174.700 0.063 0.000 1.137 125 T CA -1.150 60.920 62.100 -0.049 0.000 1.014 125 T CB 1.418 70.282 68.868 -0.007 0.000 1.410 125 T HN -0.060 8.171 8.240 -0.015 0.000 0.532 126 Y N -3.431 116.811 120.300 -0.098 0.000 2.521 126 Y HA 0.124 4.715 4.550 0.006 -0.037 0.326 126 Y C -2.766 173.137 175.900 0.005 0.000 1.176 126 Y CA -1.647 56.414 58.100 -0.065 0.000 1.079 126 Y CB 2.540 40.855 38.460 -0.242 0.000 1.341 126 Y HN -0.162 8.146 8.280 0.047 0.000 0.456 127 P HA 0.020 4.377 4.420 -0.105 0.000 0.245 127 P C -0.474 176.765 177.300 -0.101 0.000 1.212 127 P CA 0.681 63.528 63.100 -0.422 0.000 0.774 127 P CB 0.051 31.489 31.700 -0.436 0.000 0.999 128 N N -1.092 117.551 118.700 -0.096 0.000 2.060 128 N HA -0.287 4.426 4.740 -0.045 0.000 0.195 128 N C 0.062 175.594 175.510 0.036 0.000 1.028 128 N CA 1.667 54.701 53.050 -0.028 0.000 0.861 128 N CB -0.033 38.444 38.487 -0.017 0.000 1.029 128 N HN -0.164 8.051 8.380 -0.153 0.073 0.428 129 K N -5.422 115.052 120.400 0.123 0.000 3.088 129 K HA -0.436 4.374 4.320 0.446 -0.222 0.273 129 K C -0.677 176.052 176.600 0.215 0.000 1.111 129 K CA 0.583 57.018 56.287 0.247 0.000 0.803 129 K CB -2.355 30.237 32.500 0.153 0.000 1.226 129 K HN -0.454 7.857 8.250 0.122 0.012 0.485 130 V N 0.037 120.035 119.914 0.140 0.000 2.356 130 V HA -0.283 3.930 4.120 0.155 0.000 0.244 130 V C 0.013 176.179 176.094 0.119 0.000 1.120 130 V CA 0.328 62.704 62.300 0.125 0.000 1.181 130 V CB -1.279 30.584 31.823 0.067 0.000 1.244 130 V HN -0.779 7.420 8.190 0.097 0.049 0.487 131 F N 8.409 128.389 119.950 0.050 0.000 2.374 131 F HA -0.398 4.138 4.527 0.015 0.000 0.405 131 F C -1.075 174.702 175.800 -0.037 0.000 0.976 131 F CA 1.172 59.163 58.000 -0.014 0.000 1.037 131 F CB -0.432 38.523 39.000 -0.074 0.000 0.888 131 F HN -0.167 8.311 8.300 0.341 0.027 0.519 132 c N 7.874 126.018 118.600 -0.760 0.000 2.631 132 c HA 0.057 4.471 4.570 -0.259 0.000 0.283 132 c C -0.845 172.797 174.090 -0.748 0.000 1.295 132 c CA 1.086 57.045 56.329 -0.617 0.000 1.697 132 c CB 0.874 42.836 42.510 -0.912 0.000 2.128 132 c HN 0.378 8.166 8.230 -0.736 0.000 0.503 133 G N -6.013 102.049 108.800 -1.231 0.000 2.427 133 G HA2 0.200 2.564 3.960 -2.661 0.000 0.306 133 G HA3 0.200 3.646 3.960 -0.857 0.000 0.306 133 G C -3.297 170.899 174.900 -1.174 0.000 1.280 133 G CA -0.550 43.595 45.100 -1.590 0.000 0.837 133 G HN -0.787 6.805 8.290 -1.164 0.000 0.482 134 I N -0.560 119.401 120.570 -1.016 0.000 2.474 134 I HA 0.847 4.944 4.170 -0.423 -0.180 0.294 134 I C -0.901 175.116 176.117 -0.166 0.000 1.005 134 I CA -1.210 59.823 61.300 -0.444 0.000 1.113 134 I CB 3.597 41.380 38.000 -0.361 0.000 1.289 134 I HN 0.207 7.650 8.210 -1.278 0.000 0.436 135 I N 0.326 120.755 120.570 -0.234 0.000 2.608 135 I HA 0.759 5.070 4.170 -0.126 -0.216 0.295 135 I C -2.279 173.660 176.117 -0.297 0.000 1.049 135 I CA -2.592 58.577 61.300 -0.219 0.000 1.063 135 I CB 4.143 41.996 38.000 -0.245 0.000 1.248 135 I HN 0.955 8.976 8.210 -0.315 0.000 0.424 136 A N 2.213 124.890 122.820 -0.238 0.000 2.515 136 A HA 0.605 4.963 4.320 -0.225 -0.172 0.296 136 A C -1.542 175.946 177.584 -0.160 0.000 1.094 136 A CA -1.937 49.983 52.037 -0.197 0.000 0.718 136 A CB 3.660 22.590 19.000 -0.116 0.000 1.307 136 A HN 0.478 8.519 8.150 -0.181 0.000 0.408 137 H N 2.748 121.760 119.070 -0.097 0.000 2.846 137 H HA 0.266 5.031 4.556 -0.066 -0.249 0.278 137 H C 1.636 176.927 175.328 -0.060 0.000 1.117 137 H CA -0.467 55.539 56.048 -0.070 0.000 1.406 137 H CB -0.269 29.456 29.762 -0.062 0.000 1.445 137 H HN 0.633 9.095 8.280 0.303 0.000 0.469 138 T N -0.589 113.984 114.554 0.032 0.000 2.848 138 T HA -0.402 4.146 4.350 -0.004 -0.201 0.269 138 T C 0.346 175.021 174.700 -0.040 0.000 1.081 138 T CA 2.757 64.851 62.100 -0.010 0.000 1.125 138 T CB 0.378 69.225 68.868 -0.036 0.000 0.848 138 T HN -0.412 7.831 8.240 0.004 0.000 0.503 139 K N 1.223 121.604 120.400 -0.033 0.000 2.423 139 K HA 0.222 4.426 4.320 -0.193 0.000 0.234 139 K C -0.687 175.905 176.600 -0.014 0.000 1.051 139 K CA -1.809 54.417 56.287 -0.101 0.000 1.021 139 K CB -0.394 32.022 32.500 -0.141 0.000 1.474 139 K HN -0.397 7.808 8.250 0.025 0.060 0.474 140 E N 3.486 123.709 120.200 0.037 0.000 3.414 140 E HA -0.498 3.943 4.350 0.088 -0.038 0.386 140 E C -1.121 175.461 176.600 -0.030 0.000 1.447 140 E CA 3.188 59.622 56.400 0.057 0.000 1.430 140 E CB -1.072 28.689 29.700 0.101 0.000 1.533 140 E HN 0.506 8.978 8.360 0.036 -0.091 0.423 141 N N -0.938 117.666 118.700 -0.160 0.000 2.471 141 N HA 0.081 4.521 4.740 -0.499 0.000 0.270 141 N C -1.761 173.202 175.510 -0.911 0.000 1.490 141 N CA -0.000 52.751 53.050 -0.498 0.000 0.850 141 N CB 0.655 38.955 38.487 -0.313 0.000 1.411 141 N HN -0.010 8.295 8.380 -0.126 0.000 0.488 142 Q N -1.120 118.382 119.800 -0.497 0.000 2.521 142 Q HA 0.111 4.265 4.340 -0.309 0.000 0.215 142 Q C 1.195 177.253 176.000 0.096 0.000 0.750 142 Q CA 0.571 56.246 55.803 -0.214 0.000 0.945 142 Q CB 3.327 32.001 28.738 -0.106 0.000 1.320 142 Q HN -0.250 7.888 8.270 -0.219 0.000 0.501 143 G N 1.772 110.614 108.800 0.070 0.000 2.760 143 G HA2 -0.284 3.693 3.960 0.028 0.000 0.236 143 G HA3 -0.284 3.689 3.960 0.022 0.000 0.236 143 G C -1.318 173.651 174.900 0.115 0.000 1.243 143 G CA 0.081 45.220 45.100 0.065 0.000 0.850 143 G HN -0.586 7.710 8.290 0.009 0.000 0.595 144 E N -0.261 119.956 120.200 0.027 0.000 2.694 144 E HA -0.323 4.024 4.350 -0.006 0.000 0.250 144 E C -0.050 176.511 176.600 -0.065 0.000 0.963 144 E CA 1.756 58.146 56.400 -0.016 0.000 0.949 144 E CB 0.386 30.061 29.700 -0.042 0.000 0.911 144 E HN 0.150 8.511 8.360 0.002 0.000 0.500 145 L N 6.051 127.186 121.223 -0.147 0.000 2.638 145 L HA -0.199 3.996 4.340 -0.363 -0.073 0.273 145 L C 0.224 176.995 176.870 -0.165 0.000 1.147 145 L CA 1.053 55.727 54.840 -0.277 0.000 0.941 145 L CB -0.533 41.317 42.059 -0.348 0.000 1.251 145 L HN 0.309 8.470 8.230 -0.113 0.000 0.479 146 K N 5.376 125.693 120.400 -0.137 0.000 2.253 146 K HA 0.133 4.387 4.320 -0.110 0.000 0.277 146 K C -0.939 175.605 176.600 -0.093 0.000 1.053 146 K CA -1.804 54.421 56.287 -0.102 0.000 0.892 146 K CB 1.572 34.032 32.500 -0.067 0.000 1.102 146 K HN 0.823 8.897 8.250 -0.135 0.094 0.469 147 L N 7.397 128.553 121.223 -0.110 0.000 2.780 147 L HA -0.250 4.176 4.340 -0.054 -0.118 0.275 147 L C 0.055 176.967 176.870 0.070 0.000 1.153 147 L CA 0.996 55.802 54.840 -0.057 0.000 0.993 147 L CB -0.624 41.337 42.059 -0.163 0.000 1.319 147 L HN 0.361 8.503 8.230 -0.147 0.000 0.479 148 c N 7.292 125.983 118.600 0.151 0.000 2.837 148 c HA -0.199 4.448 4.570 0.129 0.000 0.381 148 c C -0.209 174.066 174.090 0.309 0.000 1.298 148 c CA 0.624 57.098 56.329 0.242 0.000 2.083 148 c CB -0.469 42.245 42.510 0.340 0.000 2.664 148 c HN 0.390 8.584 8.230 0.114 0.105 0.736 149 S N 1.823 117.604 115.700 0.134 0.000 2.547 149 S HA 0.439 4.787 4.470 -0.203 0.000 0.281 149 S C -1.815 172.664 174.600 -0.201 0.000 1.118 149 S CA -1.041 57.096 58.200 -0.105 0.000 0.947 149 S CB 2.614 65.751 63.200 -0.106 0.000 1.053 149 S HN 0.325 8.717 8.310 0.136 0.000 0.482 150 H N 0.000 118.728 119.070 -0.570 0.000 2.539 150 H HA 0.000 4.563 4.556 -0.336 -0.208 0.296 150 H CA 0.000 55.734 56.048 -0.524 0.000 1.023 150 H CB 0.000 29.163 29.762 -0.998 0.000 1.292 150 H HN 0.000 7.748 8.280 -0.887 0.000 0.496