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 1isk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVEDPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFTVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAGA 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 M HA 0.000 4.483 4.480 0.005 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 N N -0.337 118.345 118.700 -0.031 0.000 4.088 2 N HA -0.270 4.421 4.740 -0.082 0.000 0.318 2 N C -1.114 174.358 175.510 -0.064 0.000 2.184 2 N CA 1.221 54.232 53.050 -0.066 0.000 3.032 2 N CB 0.453 38.892 38.487 -0.079 0.000 0.280 2 N HN 0.095 8.456 8.380 -0.031 0.000 0.793 3 T N 0.086 114.600 114.554 -0.066 0.000 2.943 3 T HA 0.456 4.788 4.350 -0.031 0.000 0.284 3 T C -0.606 174.069 174.700 -0.041 0.000 1.015 3 T CA -2.531 59.548 62.100 -0.035 0.000 1.042 3 T CB 1.071 69.933 68.868 -0.010 0.000 1.055 3 T HN -0.021 8.173 8.240 -0.077 0.000 0.500 4 P HA 0.047 4.438 4.420 -0.048 0.000 0.224 4 P C 1.160 178.448 177.300 -0.020 0.000 1.157 4 P CA 1.901 64.983 63.100 -0.030 0.000 0.799 4 P CB 0.388 32.078 31.700 -0.016 0.000 0.809 5 E N -1.416 118.785 120.200 0.002 0.000 2.047 5 E HA -0.327 4.019 4.350 -0.006 0.000 0.191 5 E C 2.260 178.869 176.600 0.016 0.000 0.987 5 E CA 3.095 59.501 56.400 0.010 0.000 0.799 5 E CB -1.143 28.572 29.700 0.024 0.000 0.752 5 E HN 0.545 8.892 8.360 0.007 0.018 0.449 6 H N 1.305 120.342 119.070 -0.055 0.000 2.333 6 H HA -0.168 4.376 4.556 -0.019 0.000 0.302 6 H C 2.344 177.622 175.328 -0.083 0.000 1.075 6 H CA 3.627 59.644 56.048 -0.051 0.000 1.348 6 H CB 0.460 30.190 29.762 -0.053 0.000 1.393 6 H HN -0.491 7.866 8.280 0.128 0.000 0.509 7 M N -1.343 118.211 119.600 -0.076 0.000 2.066 7 M HA -0.465 3.775 4.480 -0.401 0.000 0.259 7 M C 2.043 178.300 176.300 -0.071 0.000 1.074 7 M CA 4.925 60.077 55.300 -0.245 0.000 1.114 7 M CB -0.135 32.256 32.600 -0.348 0.000 1.306 7 M HN 0.100 8.360 8.290 -0.051 0.000 0.411 8 T N 1.118 115.635 114.554 -0.062 0.000 2.699 8 T HA -0.415 3.889 4.350 -0.077 0.000 0.268 8 T C 1.551 176.207 174.700 -0.074 0.000 1.036 8 T CA 4.354 66.416 62.100 -0.063 0.000 1.147 8 T CB -0.768 68.072 68.868 -0.046 0.000 0.862 8 T HN 0.139 8.220 8.240 -0.062 0.121 0.446 9 A N 0.998 123.777 122.820 -0.069 0.000 1.908 9 A HA -0.252 4.030 4.320 -0.063 0.000 0.218 9 A C 1.947 179.497 177.584 -0.056 0.000 1.181 9 A CA 3.176 55.167 52.037 -0.077 0.000 0.627 9 A CB -1.071 17.863 19.000 -0.111 0.000 0.818 9 A HN -0.121 7.876 8.150 -0.067 0.112 0.445 10 V N -0.503 119.392 119.914 -0.030 0.000 2.295 10 V HA -0.433 3.716 4.120 0.048 0.000 0.246 10 V C 2.266 178.446 176.094 0.143 0.000 1.049 10 V CA 4.043 66.397 62.300 0.089 0.000 1.024 10 V CB -0.730 31.246 31.823 0.255 0.000 0.648 10 V HN -0.106 7.952 8.190 -0.054 0.099 0.447 11 V N 0.461 120.414 119.914 0.065 0.000 2.332 11 V HA -0.538 3.609 4.120 0.046 0.000 0.248 11 V C 1.971 177.998 176.094 -0.111 0.000 1.055 11 V CA 4.603 66.827 62.300 -0.127 0.000 1.038 11 V CB -0.527 30.934 31.823 -0.603 0.000 0.651 11 V HN -0.045 8.099 8.190 0.043 0.072 0.450 12 Q N -0.234 119.505 119.800 -0.101 0.000 1.993 12 Q HA -0.407 3.870 4.340 -0.104 0.000 0.202 12 Q C 2.137 178.140 176.000 0.005 0.000 0.984 12 Q CA 3.817 59.580 55.803 -0.066 0.000 0.837 12 Q CB -0.110 28.592 28.738 -0.060 0.000 0.902 12 Q HN 0.166 8.293 8.270 -0.098 0.085 0.423 13 R N -0.995 119.520 120.500 0.024 0.000 2.139 13 R HA -0.402 3.941 4.340 0.005 0.000 0.243 13 R C 2.276 178.622 176.300 0.076 0.000 1.145 13 R CA 3.540 59.661 56.100 0.034 0.000 0.976 13 R CB -0.148 30.167 30.300 0.025 0.000 0.866 13 R HN 0.113 8.389 8.270 0.010 0.000 0.449 14 Y N 0.026 120.334 120.300 0.013 0.000 2.163 14 Y HA -0.379 4.214 4.550 0.071 0.000 0.288 14 Y C 1.539 177.462 175.900 0.037 0.000 1.136 14 Y CA 3.673 61.815 58.100 0.069 0.000 1.147 14 Y CB -0.083 38.479 38.460 0.169 0.000 0.987 14 Y HN 0.267 8.505 8.280 0.267 0.202 0.509 15 V N 0.429 120.414 119.914 0.118 0.000 2.255 15 V HA -0.631 3.429 4.120 -0.100 0.000 0.247 15 V C 1.785 177.818 176.094 -0.102 0.000 1.051 15 V CA 3.945 66.221 62.300 -0.040 0.000 1.018 15 V CB -0.951 30.849 31.823 -0.038 0.000 0.641 15 V HN 0.135 8.376 8.190 0.208 0.075 0.445 16 A N -0.119 122.666 122.820 -0.057 0.000 1.851 16 A HA -0.478 3.816 4.320 -0.043 0.000 0.216 16 A C 1.683 179.221 177.584 -0.077 0.000 1.195 16 A CA 3.345 55.351 52.037 -0.052 0.000 0.622 16 A CB -0.876 18.106 19.000 -0.030 0.000 0.831 16 A HN 0.066 8.199 8.150 -0.027 0.000 0.444 17 A N -1.570 121.194 122.820 -0.094 0.000 1.917 17 A HA -0.318 3.957 4.320 -0.075 0.000 0.219 17 A C 1.910 179.410 177.584 -0.140 0.000 1.182 17 A CA 2.835 54.807 52.037 -0.108 0.000 0.633 17 A CB -0.751 18.181 19.000 -0.112 0.000 0.819 17 A HN -0.162 7.943 8.150 -0.076 0.000 0.448 18 L N -0.784 120.301 121.223 -0.231 0.000 1.970 18 L HA -0.383 3.849 4.340 -0.180 0.000 0.212 18 L C 2.605 179.411 176.870 -0.107 0.000 1.071 18 L CA 3.614 58.323 54.840 -0.217 0.000 0.751 18 L CB -0.222 41.629 42.059 -0.347 0.000 0.889 18 L HN 0.330 8.180 8.230 -0.299 0.201 0.432 19 N N -1.341 117.306 118.700 -0.087 0.000 2.364 19 N HA -0.244 4.478 4.740 -0.030 0.000 0.183 19 N C 1.353 176.845 175.510 -0.030 0.000 1.022 19 N CA 2.364 55.389 53.050 -0.041 0.000 0.883 19 N CB -0.153 38.319 38.487 -0.025 0.000 0.965 19 N HN 0.161 8.479 8.380 -0.103 0.000 0.438 20 A N -3.845 118.949 122.820 -0.043 0.000 2.072 20 A HA 0.112 4.420 4.320 -0.021 0.000 0.216 20 A C 0.566 178.135 177.584 -0.026 0.000 1.156 20 A CA 0.295 52.313 52.037 -0.032 0.000 0.701 20 A CB 0.419 19.396 19.000 -0.038 0.000 0.816 20 A HN -0.275 7.734 8.150 -0.063 0.103 0.458 21 G N -0.777 108.005 108.800 -0.031 0.000 2.136 21 G HA2 -0.287 3.716 3.960 -0.007 0.000 0.242 21 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.242 21 G C -0.583 174.308 174.900 -0.015 0.000 0.989 21 G CA -0.050 45.042 45.100 -0.014 0.000 0.682 21 G HN -0.238 7.843 8.290 -0.047 0.180 0.522 22 D N 0.791 121.170 120.400 -0.036 0.000 2.416 22 D HA 0.105 4.723 4.640 -0.036 0.000 0.240 22 D C 0.185 176.456 176.300 -0.049 0.000 1.250 22 D CA -0.306 53.666 54.000 -0.045 0.000 0.967 22 D CB -0.484 40.278 40.800 -0.062 0.000 1.059 22 D HN -0.205 8.105 8.370 -0.050 0.030 0.512 23 L N 4.022 125.228 121.223 -0.028 0.000 2.049 23 L HA -0.284 4.056 4.340 -0.000 0.000 0.203 23 L C 0.897 177.709 176.870 -0.097 0.000 1.074 23 L CA 3.695 58.520 54.840 -0.026 0.000 0.749 23 L CB 0.193 42.263 42.059 0.018 0.000 0.907 23 L HN -0.345 7.874 8.230 -0.018 0.000 0.439 24 D N -1.668 118.682 120.400 -0.084 0.000 2.103 24 D HA -0.315 4.258 4.640 -0.112 0.000 0.190 24 D C 2.377 178.579 176.300 -0.163 0.000 0.997 24 D CA 3.947 57.881 54.000 -0.110 0.000 0.833 24 D CB -0.798 39.955 40.800 -0.078 0.000 0.961 24 D HN 0.249 8.584 8.370 -0.057 0.000 0.447 25 G N -0.266 108.451 108.800 -0.137 0.000 2.480 25 G HA2 -0.257 3.614 3.960 -0.149 0.000 0.216 25 G HA3 -0.257 3.634 3.960 -0.116 0.000 0.216 25 G C 1.366 176.126 174.900 -0.234 0.000 1.200 25 G CA 1.584 46.591 45.100 -0.154 0.000 0.782 25 G HN -0.168 8.061 8.290 -0.103 0.000 0.554 26 I N 1.929 122.374 120.570 -0.209 0.000 2.236 26 I HA -0.639 3.455 4.170 -0.127 0.000 0.249 26 I C 1.708 177.422 176.117 -0.670 0.000 1.102 26 I CA 3.672 64.836 61.300 -0.227 0.000 1.365 26 I CB -0.125 37.808 38.000 -0.112 0.000 1.051 26 I HN -0.287 7.721 8.210 -0.152 0.111 0.420 27 V N -0.695 118.815 119.914 -0.673 0.000 2.358 27 V HA -0.458 2.696 4.120 -1.610 0.000 0.246 27 V C 2.050 177.491 176.094 -1.089 0.000 1.047 27 V CA 3.385 65.084 62.300 -1.001 0.000 1.035 27 V CB -0.681 30.905 31.823 -0.395 0.000 0.658 27 V HN 0.100 7.851 8.190 -0.398 0.200 0.452 28 A N -1.152 121.315 122.820 -0.588 0.000 2.121 28 A HA -0.148 3.964 4.320 -0.345 0.000 0.218 28 A C 0.924 178.266 177.584 -0.404 0.000 1.154 28 A CA 1.946 53.747 52.037 -0.393 0.000 0.679 28 A CB -0.335 18.530 19.000 -0.225 0.000 0.795 28 A HN -0.309 7.486 8.150 -0.435 0.093 0.458 29 L N -2.985 117.914 121.223 -0.540 0.000 2.042 29 L HA -0.245 4.019 4.340 -0.126 0.000 0.210 29 L C -0.695 176.056 176.870 -0.198 0.000 1.076 29 L CA 2.578 57.253 54.840 -0.275 0.000 0.749 29 L CB 0.631 42.650 42.059 -0.067 0.000 0.893 29 L HN -0.295 7.405 8.230 -0.690 0.116 0.432 30 F N -9.135 110.743 119.950 -0.120 0.000 2.671 30 F HA 0.277 4.691 4.527 -0.189 0.000 0.373 30 F C -1.009 174.707 175.800 -0.141 0.000 1.122 30 F CA -3.270 54.620 58.000 -0.185 0.000 1.082 30 F CB 0.437 39.266 39.000 -0.284 0.000 1.399 30 F HN -0.943 6.298 8.300 -1.764 0.000 0.509 31 A N -0.890 122.008 122.820 0.129 0.000 2.454 31 A HA -0.218 4.107 4.320 0.009 0.000 0.256 31 A C -0.704 176.927 177.584 0.077 0.000 1.132 31 A CA 1.183 53.254 52.037 0.057 0.000 0.810 31 A CB 0.311 19.329 19.000 0.030 0.000 1.083 31 A HN 0.170 8.274 8.150 0.106 0.109 0.516 32 D N -6.396 114.020 120.400 0.027 0.000 2.423 32 D HA -0.076 4.569 4.640 0.009 0.000 0.208 32 D C -0.652 175.667 176.300 0.032 0.000 1.068 32 D CA 1.263 55.272 54.000 0.015 0.000 0.860 32 D CB 0.965 41.756 40.800 -0.016 0.000 0.992 32 D HN 0.067 8.445 8.370 0.013 0.000 0.504 33 D N -0.853 119.563 120.400 0.027 0.000 2.593 33 D HA 0.068 4.718 4.640 0.018 0.000 0.241 33 D C -0.615 175.689 176.300 0.007 0.000 1.257 33 D CA -0.802 53.207 54.000 0.015 0.000 0.828 33 D CB -0.632 40.171 40.800 0.005 0.000 1.049 33 D HN -0.092 8.292 8.370 0.024 0.000 0.490 34 A N -0.661 122.169 122.820 0.017 0.000 2.310 34 A HA 0.120 4.546 4.320 -0.050 -0.136 0.260 34 A C -0.784 176.761 177.584 -0.065 0.000 1.112 34 A CA -0.193 51.818 52.037 -0.043 0.000 0.804 34 A CB 1.296 20.250 19.000 -0.076 0.000 1.081 34 A HN -0.479 7.645 8.150 0.065 0.065 0.499 35 T N -2.955 111.535 114.554 -0.106 0.000 2.841 35 T HA 0.682 5.178 4.350 -0.035 -0.167 0.285 35 T C -1.168 173.464 174.700 -0.113 0.000 0.991 35 T CA -1.989 60.068 62.100 -0.071 0.000 0.966 35 T CB 1.180 70.025 68.868 -0.038 0.000 0.962 35 T HN 0.132 8.187 8.240 -0.134 0.104 0.438 36 V N 4.841 124.722 119.914 -0.056 0.000 2.630 36 V HA 0.802 5.042 4.120 -0.140 -0.204 0.305 36 V C -0.911 175.191 176.094 0.014 0.000 1.046 36 V CA -2.465 59.800 62.300 -0.058 0.000 0.934 36 V CB 2.275 34.107 31.823 0.015 0.000 1.003 36 V HN 0.610 8.717 8.190 0.018 0.093 0.451 37 E N 3.672 123.838 120.200 -0.056 0.000 2.373 37 E HA 0.294 4.673 4.350 0.049 0.000 0.251 37 E C -2.679 173.812 176.600 -0.181 0.000 0.923 37 E CA -1.334 55.039 56.400 -0.045 0.000 0.798 37 E CB 2.321 32.022 29.700 0.002 0.000 1.303 37 E HN 0.415 8.728 8.360 -0.078 0.000 0.412 38 D N 5.299 125.438 120.400 -0.436 0.000 2.855 38 D HA 0.300 4.748 4.640 -0.321 0.000 0.241 38 D C -2.082 173.906 176.300 -0.520 0.000 1.277 38 D CA -3.326 50.351 54.000 -0.538 0.000 0.918 38 D CB 2.307 42.675 40.800 -0.718 0.000 1.462 38 D HN 0.095 8.114 8.370 -0.585 0.000 0.559 39 P HA -0.071 4.128 4.420 -0.367 0.000 0.203 39 P C -2.405 174.837 177.300 -0.096 0.000 1.211 39 P CA 0.896 63.779 63.100 -0.362 0.000 0.913 39 P CB 1.122 32.293 31.700 -0.883 0.000 0.745 40 V N -4.001 115.943 119.914 0.049 0.000 2.971 40 V HA 0.132 4.284 4.120 0.053 0.000 0.309 40 V C 0.386 176.546 176.094 0.110 0.000 1.130 40 V CA -1.640 60.720 62.300 0.100 0.000 0.964 40 V CB 2.196 34.105 31.823 0.145 0.000 1.029 40 V HN -0.580 7.663 8.190 0.088 0.000 0.427 41 G N 4.939 113.787 108.800 0.080 0.000 2.296 41 G HA2 -0.338 3.657 3.960 0.058 0.000 0.282 41 G HA3 -0.338 3.663 3.960 0.067 0.000 0.282 41 G C 0.157 175.106 174.900 0.082 0.000 1.014 41 G CA 1.010 46.153 45.100 0.072 0.000 0.812 41 G HN 0.295 8.624 8.290 0.065 0.000 0.508 42 S N 0.412 116.173 115.700 0.103 0.000 2.449 42 S HA 0.049 4.571 4.470 0.087 0.000 0.237 42 S C -0.540 174.146 174.600 0.142 0.000 1.214 42 S CA -0.725 57.545 58.200 0.118 0.000 1.226 42 S CB 0.503 63.782 63.200 0.132 0.000 0.904 42 S HN -0.491 7.850 8.310 0.107 0.033 0.490 43 E N -0.617 119.637 120.200 0.090 0.000 5.041 43 E HA -0.159 4.216 4.350 0.041 0.000 0.185 43 E C -2.373 174.305 176.600 0.130 0.000 1.775 43 E CA 0.063 56.497 56.400 0.056 0.000 1.128 43 E CB -0.884 28.805 29.700 -0.019 0.000 1.025 43 E HN -0.099 8.246 8.360 0.071 0.058 0.332 44 P HA 0.208 4.884 4.420 0.292 -0.081 0.279 44 P C -0.718 176.659 177.300 0.129 0.000 1.239 44 P CA -0.502 62.699 63.100 0.170 0.000 0.789 44 P CB 0.788 32.540 31.700 0.087 0.000 0.933 45 R N 0.971 121.595 120.500 0.206 0.000 2.674 45 R HA 0.275 4.645 4.340 0.049 0.000 0.266 45 R C -1.277 175.072 176.300 0.083 0.000 1.016 45 R CA -1.053 55.124 56.100 0.128 0.000 1.062 45 R CB 2.338 32.764 30.300 0.211 0.000 1.142 45 R HN 0.509 8.978 8.270 0.332 0.000 0.517 46 S N -1.364 114.364 115.700 0.047 0.000 2.546 46 S HA 0.682 5.351 4.470 0.018 -0.188 0.272 46 S C -0.588 174.028 174.600 0.026 0.000 1.140 46 S CA -0.756 57.459 58.200 0.025 0.000 0.920 46 S CB 3.647 66.853 63.200 0.009 0.000 1.083 46 S HN 0.069 8.401 8.310 0.037 0.000 0.476 47 G N 4.293 113.110 108.800 0.029 0.000 3.055 47 G HA2 -0.299 3.897 3.960 0.029 0.000 0.686 47 G HA3 -0.299 3.673 3.960 0.021 0.000 0.686 47 G C 0.691 175.620 174.900 0.049 0.000 1.087 47 G CA -0.118 45.001 45.100 0.032 0.000 0.779 47 G HN 0.733 9.038 8.290 0.026 0.000 0.599 48 T N 1.924 116.506 114.554 0.046 0.000 2.795 48 T HA -0.493 3.905 4.350 0.080 0.000 0.266 48 T C 1.707 176.424 174.700 0.029 0.000 1.056 48 T CA 4.002 66.124 62.100 0.037 0.000 1.141 48 T CB -0.550 68.311 68.868 -0.013 0.000 0.840 48 T HN 0.588 8.758 8.240 0.035 0.091 0.493 49 A N 1.008 123.841 122.820 0.023 0.000 1.841 49 A HA -0.202 4.126 4.320 0.014 0.000 0.214 49 A C 1.741 179.347 177.584 0.036 0.000 1.195 49 A CA 2.460 54.508 52.037 0.019 0.000 0.611 49 A CB -1.072 17.932 19.000 0.008 0.000 0.835 49 A HN 0.140 8.269 8.150 0.019 0.032 0.443 50 A N -0.668 122.177 122.820 0.042 0.000 1.855 50 A HA -0.253 4.082 4.320 0.026 0.000 0.215 50 A C 2.006 179.674 177.584 0.139 0.000 1.191 50 A CA 2.713 54.783 52.037 0.056 0.000 0.613 50 A CB -0.872 18.152 19.000 0.040 0.000 0.829 50 A HN -0.266 7.839 8.150 0.035 0.066 0.442 51 I N -1.378 119.278 120.570 0.143 0.000 2.143 51 I HA -0.644 3.704 4.170 0.297 0.000 0.245 51 I C 1.790 178.043 176.117 0.228 0.000 1.068 51 I CA 4.127 65.542 61.300 0.190 0.000 1.326 51 I CB -0.461 37.601 38.000 0.102 0.000 1.028 51 I HN 0.340 8.504 8.210 0.101 0.107 0.412 52 R N -1.097 119.478 120.500 0.125 0.000 2.075 52 R HA -0.419 3.984 4.340 0.106 0.000 0.232 52 R C 2.200 178.603 176.300 0.171 0.000 1.126 52 R CA 3.535 59.704 56.100 0.115 0.000 0.963 52 R CB -0.276 30.050 30.300 0.045 0.000 0.858 52 R HN -0.160 8.052 8.270 0.087 0.111 0.435 53 E N -0.381 119.900 120.200 0.136 0.000 2.058 53 E HA -0.344 4.050 4.350 0.074 0.000 0.194 53 E C 2.407 179.112 176.600 0.175 0.000 0.997 53 E CA 3.504 59.963 56.400 0.098 0.000 0.801 53 E CB -0.254 29.457 29.700 0.019 0.000 0.746 53 E HN -0.244 7.983 8.360 0.108 0.197 0.450 54 F N 1.371 121.387 119.950 0.110 0.000 2.039 54 F HA -0.370 4.182 4.527 0.041 0.000 0.294 54 F C 1.821 177.694 175.800 0.121 0.000 1.130 54 F CA 2.025 60.083 58.000 0.096 0.000 1.189 54 F CB -0.282 38.786 39.000 0.114 0.000 0.983 54 F HN 0.492 9.011 8.300 0.365 0.000 0.471 55 Y N -2.621 117.820 120.300 0.235 0.000 2.219 55 Y HA -0.585 3.997 4.550 0.053 0.000 0.283 55 Y C 2.386 178.336 175.900 0.084 0.000 1.191 55 Y CA 4.072 62.237 58.100 0.109 0.000 1.199 55 Y CB -0.959 37.572 38.460 0.119 0.000 0.972 55 Y HN 0.233 8.995 8.280 0.804 0.000 0.527 56 A N -1.255 121.717 122.820 0.253 0.000 1.843 56 A HA -0.373 4.022 4.320 0.125 0.000 0.213 56 A C 1.641 179.289 177.584 0.107 0.000 1.202 56 A CA 2.858 54.982 52.037 0.145 0.000 0.607 56 A CB -0.856 18.212 19.000 0.113 0.000 0.847 56 A HN 0.181 8.384 8.150 0.291 0.122 0.445 57 N N -2.280 116.496 118.700 0.127 0.000 2.334 57 N HA -0.329 4.447 4.740 0.060 0.000 0.187 57 N C 1.940 177.496 175.510 0.077 0.000 1.016 57 N CA 2.536 55.643 53.050 0.095 0.000 0.879 57 N CB -0.125 38.427 38.487 0.108 0.000 0.965 57 N HN -0.186 8.290 8.380 0.159 0.000 0.438 58 S N -0.632 115.114 115.700 0.077 0.000 2.341 58 S HA -0.153 4.300 4.470 -0.028 0.000 0.216 58 S C 1.790 176.375 174.600 -0.024 0.000 1.034 58 S CA 3.392 61.583 58.200 -0.016 0.000 0.964 58 S CB 0.289 63.420 63.200 -0.115 0.000 0.882 58 S HN -0.085 8.214 8.310 0.119 0.083 0.469 59 L N 0.571 121.793 121.223 -0.001 0.000 2.349 59 L HA -0.321 4.012 4.340 -0.012 0.000 0.220 59 L C 0.781 177.660 176.870 0.015 0.000 1.130 59 L CA 2.673 57.517 54.840 0.005 0.000 0.791 59 L CB -0.310 41.764 42.059 0.024 0.000 0.918 59 L HN -0.079 8.165 8.230 0.023 0.000 0.444 60 K N -2.297 118.115 120.400 0.020 0.000 2.228 60 K HA -0.322 4.013 4.320 0.025 0.000 0.205 60 K C 0.247 176.858 176.600 0.019 0.000 1.045 60 K CA 2.205 58.505 56.287 0.021 0.000 0.931 60 K CB -0.080 32.433 32.500 0.022 0.000 0.727 60 K HN -0.427 7.767 8.250 0.027 0.073 0.458 61 L N 1.532 122.761 121.223 0.010 0.000 2.289 61 L HA 0.398 4.759 4.340 0.035 0.000 0.285 61 L C -2.487 174.410 176.870 0.045 0.000 1.049 61 L CA -3.279 51.576 54.840 0.025 0.000 0.804 61 L CB 1.310 43.369 42.059 -0.000 0.000 1.195 61 L HN -0.293 7.795 8.230 -0.003 0.141 0.428 62 P HA 0.126 4.580 4.420 0.058 0.000 0.268 62 P C -1.680 175.685 177.300 0.109 0.000 1.541 62 P CA -0.470 62.675 63.100 0.074 0.000 1.093 62 P CB -1.544 30.199 31.700 0.071 0.000 1.551 63 L N -0.000 121.281 121.223 0.097 0.000 2.303 63 L HA 0.891 5.440 4.340 0.177 -0.103 0.256 63 L C -1.243 175.687 176.870 0.100 0.000 1.034 63 L CA -2.694 52.227 54.840 0.136 0.000 0.832 63 L CB 2.810 44.957 42.059 0.146 0.000 1.403 63 L HN -0.605 7.664 8.230 0.065 0.000 0.419 64 A N 0.258 123.152 122.820 0.124 0.000 2.411 64 A HA 0.455 4.949 4.320 0.067 -0.133 0.285 64 A C -1.358 176.302 177.584 0.127 0.000 1.129 64 A CA -0.637 51.458 52.037 0.097 0.000 0.736 64 A CB 2.012 21.064 19.000 0.085 0.000 1.186 64 A HN 0.212 8.356 8.150 0.167 0.106 0.445 65 V N 6.204 126.183 119.914 0.107 0.000 2.686 65 V HA 0.514 4.979 4.120 0.254 -0.193 0.295 65 V C -0.183 175.993 176.094 0.137 0.000 1.057 65 V CA -1.026 61.373 62.300 0.165 0.000 1.012 65 V CB 1.732 33.605 31.823 0.083 0.000 1.006 65 V HN 0.406 8.632 8.190 0.060 0.000 0.477 66 E N 2.693 123.017 120.200 0.207 0.000 2.363 66 E HA 0.206 4.621 4.350 0.108 0.000 0.281 66 E C -2.064 174.659 176.600 0.205 0.000 0.953 66 E CA -2.020 54.473 56.400 0.155 0.000 0.778 66 E CB 3.142 32.912 29.700 0.116 0.000 1.220 66 E HN 0.239 8.787 8.360 0.314 0.000 0.431 67 L N 3.277 124.593 121.223 0.155 0.000 2.416 67 L HA -0.054 4.438 4.340 0.254 0.000 0.272 67 L C 0.317 177.263 176.870 0.126 0.000 1.161 67 L CA 1.065 56.005 54.840 0.166 0.000 0.845 67 L CB 0.448 42.572 42.059 0.108 0.000 1.119 67 L HN 0.553 8.846 8.230 0.105 0.000 0.464 68 T N 1.883 116.513 114.554 0.127 0.000 3.328 68 T HA 0.193 4.584 4.350 0.068 0.000 0.305 68 T C -0.268 174.473 174.700 0.067 0.000 0.939 68 T CA 0.174 62.325 62.100 0.084 0.000 0.950 68 T CB 0.304 69.221 68.868 0.081 0.000 1.182 68 T HN 0.693 9.026 8.240 0.156 0.000 0.545 69 Q N -1.751 118.097 119.800 0.080 0.000 1.678 69 Q HA 0.409 4.776 4.340 0.045 0.000 0.146 69 Q C -0.700 175.338 176.000 0.064 0.000 0.446 69 Q CA -0.148 55.692 55.803 0.062 0.000 0.743 69 Q CB 1.817 30.590 28.738 0.059 0.000 0.832 69 Q HN 0.032 8.365 8.270 0.104 0.000 0.227 70 E N -2.052 118.201 120.200 0.088 0.000 2.154 70 E HA 0.197 4.588 4.350 0.069 0.000 0.253 70 E C -2.759 173.915 176.600 0.124 0.000 1.475 70 E CA -0.000 56.447 56.400 0.079 0.000 0.933 70 E CB 3.148 32.876 29.700 0.046 0.000 1.511 70 E HN -0.071 8.359 8.360 0.115 0.000 0.467 71 V N -0.189 119.783 119.914 0.096 0.000 2.715 71 V HA 0.216 4.496 4.120 0.266 0.000 0.310 71 V C -1.041 175.100 176.094 0.079 0.000 1.054 71 V CA -1.011 61.376 62.300 0.144 0.000 0.928 71 V CB 1.372 33.243 31.823 0.081 0.000 1.007 71 V HN 0.247 8.471 8.190 0.056 0.000 0.437 72 R N 6.316 126.861 120.500 0.075 0.000 2.790 72 R HA 0.205 4.552 4.340 0.012 0.000 0.274 72 R C -1.539 174.771 176.300 0.017 0.000 1.334 72 R CA -1.510 54.598 56.100 0.014 0.000 1.543 72 R CB 0.275 30.551 30.300 -0.039 0.000 1.154 72 R HN 0.215 8.495 8.270 0.117 0.060 0.601 73 A N 5.150 127.983 122.820 0.021 0.000 2.328 73 A HA 0.483 5.031 4.320 0.034 -0.208 0.284 73 A C -1.040 176.545 177.584 0.002 0.000 1.160 73 A CA -0.616 51.428 52.037 0.012 0.000 0.818 73 A CB 1.104 20.095 19.000 -0.015 0.000 1.087 73 A HN 0.049 8.209 8.150 0.017 0.000 0.504 74 V N 1.303 121.224 119.914 0.012 0.000 3.870 74 V HA 0.123 4.245 4.120 0.003 0.000 0.310 74 V C -0.036 176.073 176.094 0.024 0.000 1.501 74 V CA -2.146 60.162 62.300 0.014 0.000 0.934 74 V CB 1.916 33.749 31.823 0.016 0.000 1.140 74 V HN 0.548 8.622 8.190 0.029 0.134 0.476 75 A N 2.501 125.343 122.820 0.036 0.000 2.512 75 A HA -0.343 3.995 4.320 0.030 0.000 0.278 75 A C 0.051 177.680 177.584 0.074 0.000 1.128 75 A CA 1.290 53.354 52.037 0.045 0.000 0.818 75 A CB -1.391 17.637 19.000 0.046 0.000 1.044 75 A HN 0.158 8.327 8.150 0.033 0.000 0.526 76 N N 0.500 119.236 118.700 0.060 0.000 2.677 76 N HA -0.352 4.581 4.740 0.048 -0.164 0.249 76 N C -1.487 174.143 175.510 0.199 0.000 1.073 76 N CA 1.630 54.745 53.050 0.108 0.000 0.737 76 N CB -0.911 37.659 38.487 0.139 0.000 0.999 76 N HN 0.121 8.518 8.380 0.027 0.000 0.543 77 E N -3.329 116.964 120.200 0.155 0.000 2.312 77 E HA 0.538 5.226 4.350 0.374 -0.114 0.267 77 E C -1.890 174.828 176.600 0.197 0.000 0.894 77 E CA -1.075 55.476 56.400 0.252 0.000 0.773 77 E CB 4.441 34.281 29.700 0.235 0.000 1.241 77 E HN -0.401 7.855 8.360 0.080 0.151 0.432 78 A N 1.961 124.969 122.820 0.313 0.000 2.872 78 A HA 0.421 4.965 4.320 0.139 -0.141 0.305 78 A C -2.513 175.193 177.584 0.203 0.000 1.171 78 A CA -0.063 52.126 52.037 0.253 0.000 0.782 78 A CB 1.560 20.770 19.000 0.350 0.000 1.329 78 A HN 0.816 9.241 8.150 0.457 0.000 0.432 79 A N 5.543 128.368 122.820 0.007 0.000 2.322 79 A HA 1.110 5.501 4.320 -0.284 -0.242 0.327 79 A C -1.342 176.181 177.584 -0.101 0.000 1.394 79 A CA -2.031 49.879 52.037 -0.212 0.000 0.921 79 A CB 0.936 19.618 19.000 -0.530 0.000 1.153 79 A HN 0.624 8.661 8.150 -0.017 0.103 0.523 80 F N 1.954 121.815 119.950 -0.149 0.000 2.541 80 F HA 0.520 5.076 4.527 -0.057 -0.063 0.331 80 F C -2.805 172.988 175.800 -0.012 0.000 1.057 80 F CA -2.962 54.999 58.000 -0.064 0.000 0.975 80 F CB 3.179 42.156 39.000 -0.038 0.000 1.246 80 F HN 0.377 8.269 8.300 -0.679 0.000 0.484 81 A N -1.245 121.684 122.820 0.183 0.000 2.330 81 A HA 0.593 4.963 4.320 -0.133 -0.130 0.313 81 A C -2.305 175.440 177.584 0.269 0.000 1.124 81 A CA -1.640 50.431 52.037 0.057 0.000 0.774 81 A CB 2.217 21.204 19.000 -0.023 0.000 1.198 81 A HN 0.128 8.432 8.150 0.257 0.000 0.465 82 F N -0.188 119.844 119.950 0.136 0.000 2.629 82 F HA 0.512 5.130 4.527 0.152 0.000 0.316 82 F C -2.310 173.560 175.800 0.116 0.000 1.081 82 F CA -2.453 55.647 58.000 0.167 0.000 0.954 82 F CB 3.177 42.339 39.000 0.270 0.000 1.337 82 F HN 0.575 8.619 8.300 -0.427 0.000 0.474 83 T N -0.975 113.756 114.554 0.296 0.000 2.943 83 T HA 0.598 5.163 4.350 0.044 -0.188 0.284 83 T C -0.549 174.350 174.700 0.331 0.000 1.015 83 T CA -1.950 60.266 62.100 0.192 0.000 1.042 83 T CB 1.576 70.547 68.868 0.171 0.000 1.055 83 T HN 0.901 9.259 8.240 0.376 0.107 0.500 84 V N -0.927 119.131 119.914 0.240 0.000 2.482 84 V HA 0.384 4.675 4.120 0.286 0.000 0.295 84 V C -2.456 173.837 176.094 0.332 0.000 1.026 84 V CA -2.179 60.274 62.300 0.256 0.000 0.856 84 V CB 2.185 34.097 31.823 0.148 0.000 1.001 84 V HN 0.844 9.038 8.190 0.189 0.109 0.424 85 S N 8.829 124.713 115.700 0.307 0.000 2.452 85 S HA 0.392 5.087 4.470 0.375 0.000 0.284 85 S C -1.273 173.582 174.600 0.424 0.000 1.171 85 S CA -0.216 58.183 58.200 0.332 0.000 1.064 85 S CB 0.423 63.739 63.200 0.194 0.000 0.967 85 S HN 0.354 8.688 8.310 0.242 0.121 0.484 86 F N 2.547 122.570 119.950 0.122 0.000 2.615 86 F HA 0.587 5.183 4.527 0.115 0.000 0.312 86 F C -2.966 172.967 175.800 0.221 0.000 1.119 86 F CA -2.530 55.555 58.000 0.142 0.000 0.979 86 F CB 3.207 42.274 39.000 0.112 0.000 1.266 86 F HN 0.807 9.365 8.300 0.431 0.000 0.444 87 E N 4.164 124.431 120.200 0.113 0.000 2.256 87 E HA 0.490 4.871 4.350 -0.171 -0.134 0.268 87 E C -1.957 174.778 176.600 0.224 0.000 0.877 87 E CA -1.496 54.916 56.400 0.020 0.000 0.757 87 E CB 3.796 33.469 29.700 -0.044 0.000 1.183 87 E HN 0.414 8.899 8.360 0.208 0.000 0.418 88 Y N 1.606 121.864 120.300 -0.070 0.000 2.544 88 Y HA 0.208 4.764 4.550 0.010 0.000 0.342 88 Y C -0.772 175.119 175.900 -0.015 0.000 1.062 88 Y CA -1.528 56.570 58.100 -0.003 0.000 1.023 88 Y CB 1.421 39.912 38.460 0.052 0.000 1.308 88 Y HN 0.656 8.596 8.280 -0.423 0.086 0.457 89 Q N 3.051 122.871 119.800 0.033 0.000 2.452 89 Q HA -0.330 4.016 4.340 0.010 0.000 0.318 89 Q C -0.068 175.862 176.000 -0.116 0.000 1.386 89 Q CA 0.823 56.605 55.803 -0.035 0.000 0.872 89 Q CB -2.322 26.406 28.738 -0.017 0.000 1.151 89 Q HN 0.800 9.137 8.270 0.112 0.000 0.417 90 G N -5.388 103.358 108.800 -0.090 0.000 2.296 90 G HA2 -0.338 3.578 3.960 -0.073 0.000 0.282 90 G HA3 -0.338 3.578 3.960 -0.073 0.000 0.282 90 G C -0.566 174.238 174.900 -0.161 0.000 1.014 90 G CA 0.320 45.362 45.100 -0.097 0.000 0.812 90 G HN 0.202 8.463 8.290 -0.048 0.000 0.508 91 R N -0.824 119.509 120.500 -0.278 0.000 2.435 91 R HA 0.163 4.351 4.340 -0.254 0.000 0.308 91 R C -1.509 174.520 176.300 -0.452 0.000 0.975 91 R CA -1.273 54.600 56.100 -0.379 0.000 0.867 91 R CB 2.196 32.180 30.300 -0.526 0.000 1.171 91 R HN -0.239 7.677 8.270 -0.312 0.167 0.470 92 K N 5.093 125.318 120.400 -0.292 0.000 2.144 92 K HA 0.078 4.222 4.320 -0.293 0.000 0.270 92 K C -1.541 174.859 176.600 -0.334 0.000 1.005 92 K CA -0.408 55.717 56.287 -0.271 0.000 0.932 92 K CB 2.136 34.551 32.500 -0.142 0.000 1.021 92 K HN 0.531 8.652 8.250 -0.214 0.000 0.462 93 T N 4.240 118.507 114.554 -0.478 0.000 2.942 93 T HA 0.364 4.839 4.350 -0.152 -0.216 0.327 93 T C -2.427 172.163 174.700 -0.182 0.000 1.360 93 T CA -0.211 61.620 62.100 -0.448 0.000 1.055 93 T CB 3.715 72.167 68.868 -0.694 0.000 1.261 93 T HN 0.441 8.369 8.240 -0.521 0.000 0.485 94 V N 5.984 126.042 119.914 0.240 0.000 2.482 94 V HA 0.889 5.565 4.120 0.531 -0.237 0.295 94 V C -1.951 174.409 176.094 0.444 0.000 1.026 94 V CA -2.427 60.117 62.300 0.407 0.000 0.856 94 V CB 2.936 34.916 31.823 0.260 0.000 1.001 94 V HN 0.465 8.676 8.190 0.229 0.117 0.424 95 V N 8.631 128.782 119.914 0.396 0.000 3.109 95 V HA 0.639 5.019 4.120 0.137 -0.178 0.317 95 V C -1.293 174.850 176.094 0.082 0.000 1.074 95 V CA -2.586 59.817 62.300 0.171 0.000 1.033 95 V CB 2.041 33.885 31.823 0.035 0.000 1.111 95 V HN 0.692 9.139 8.190 0.430 0.000 0.458 96 A N 0.150 122.958 122.820 -0.021 0.000 3.410 96 A HA 0.687 5.117 4.320 -0.158 -0.205 0.276 96 A C -2.921 174.510 177.584 -0.255 0.000 0.995 96 A CA -2.740 49.233 52.037 -0.106 0.000 0.934 96 A CB 0.413 19.439 19.000 0.044 0.000 1.191 96 A HN 0.143 8.342 8.150 -0.035 -0.069 0.511 97 P HA 0.087 4.485 4.420 -0.244 -0.124 0.276 97 P C -1.758 175.164 177.300 -0.630 0.000 1.252 97 P CA -1.152 61.672 63.100 -0.459 0.000 0.802 97 P CB 1.198 32.648 31.700 -0.416 0.000 1.035 98 I N -1.988 118.352 120.570 -0.382 0.000 2.382 98 I HA 0.308 4.337 4.170 -0.433 -0.119 0.286 98 I C -1.095 174.777 176.117 -0.409 0.000 1.002 98 I CA -1.056 60.017 61.300 -0.378 0.000 1.135 98 I CB 1.938 39.788 38.000 -0.251 0.000 1.288 98 I HN 0.356 8.296 8.210 -0.247 0.122 0.448 99 D N 8.072 128.023 120.400 -0.748 0.000 2.295 99 D HA 0.178 4.582 4.640 -0.392 0.000 0.248 99 D C -1.940 173.748 176.300 -1.021 0.000 1.154 99 D CA -0.171 53.252 54.000 -0.961 0.000 0.857 99 D CB 1.854 41.655 40.800 -1.665 0.000 1.117 99 D HN 0.243 8.013 8.370 -1.000 0.000 0.468 100 H N 6.531 125.282 119.070 -0.533 0.000 2.638 100 H HA 0.275 4.768 4.556 -0.321 -0.129 0.303 100 H C -1.750 173.661 175.328 0.139 0.000 1.034 100 H CA -2.004 53.899 56.048 -0.241 0.000 1.225 100 H CB 1.386 31.088 29.762 -0.100 0.000 1.394 100 H HN 0.808 8.908 8.280 -0.104 0.118 0.477 101 F N 6.411 126.523 119.950 0.271 0.000 2.458 101 F HA 0.635 5.282 4.527 -0.038 -0.142 0.336 101 F C -1.109 174.846 175.800 0.258 0.000 1.114 101 F CA -3.738 54.349 58.000 0.144 0.000 0.987 101 F CB 1.979 41.100 39.000 0.202 0.000 1.130 101 F HN 0.729 9.090 8.300 0.288 0.112 0.458 102 R N 0.136 120.785 120.500 0.248 0.000 2.360 102 R HA 0.485 5.187 4.340 0.416 -0.112 0.318 102 R C -1.483 174.935 176.300 0.197 0.000 0.950 102 R CA -1.620 54.630 56.100 0.251 0.000 0.837 102 R CB 1.165 31.505 30.300 0.066 0.000 1.165 102 R HN 0.633 8.951 8.270 0.081 0.000 0.458 103 F N 5.189 125.202 119.950 0.106 0.000 2.375 103 F HA 0.082 4.785 4.527 0.079 -0.128 0.333 103 F C 0.010 175.846 175.800 0.060 0.000 1.104 103 F CA -0.868 57.184 58.000 0.087 0.000 1.149 103 F CB 1.234 40.300 39.000 0.110 0.000 1.190 103 F HN 0.218 8.902 8.300 0.805 0.099 0.533 104 N N 1.161 119.969 118.700 0.181 0.000 2.831 104 N HA 0.233 5.047 4.740 0.124 0.000 0.276 104 N C 0.346 175.917 175.510 0.102 0.000 1.416 104 N CA -1.456 51.663 53.050 0.114 0.000 0.799 104 N CB 2.358 40.880 38.487 0.058 0.000 1.554 104 N HN 0.468 8.804 8.380 0.133 0.123 0.541 105 G N -1.173 107.668 108.800 0.070 0.000 3.639 105 G HA2 -0.368 3.616 3.960 0.041 0.000 0.224 105 G HA3 -0.368 3.623 3.960 0.052 0.000 0.224 105 G C -0.921 174.014 174.900 0.057 0.000 1.339 105 G CA 1.332 46.464 45.100 0.055 0.000 0.933 105 G HN 0.479 8.804 8.290 0.059 0.000 0.568 106 A N 0.279 123.149 122.820 0.083 0.000 1.782 106 A HA 0.121 4.470 4.320 0.048 0.000 0.177 106 A C -1.621 176.024 177.584 0.101 0.000 2.025 106 A CA 1.117 53.192 52.037 0.063 0.000 1.604 106 A CB 1.224 20.242 19.000 0.029 0.000 1.619 106 A HN 0.314 8.454 8.150 0.118 0.080 0.290 107 G N -2.575 106.338 108.800 0.188 0.000 5.609 107 G HA2 0.018 4.279 3.960 0.501 0.000 0.195 107 G HA3 0.018 4.131 3.960 0.254 0.000 0.195 107 G C -1.641 173.542 174.900 0.472 0.000 0.749 107 G CA 0.600 45.926 45.100 0.377 0.000 0.662 107 G HN -0.544 7.845 8.290 0.164 0.000 0.288 108 K N 2.151 122.713 120.400 0.269 0.000 2.394 108 K HA 0.477 4.840 4.320 0.072 0.000 0.260 108 K C -1.338 175.188 176.600 -0.124 0.000 0.967 108 K CA -1.898 54.432 56.287 0.072 0.000 0.855 108 K CB 2.582 35.114 32.500 0.054 0.000 1.101 108 K HN 0.058 8.448 8.250 0.233 0.000 0.433 109 V N 6.325 125.980 119.914 -0.432 0.000 2.479 109 V HA -0.085 3.851 4.120 -0.594 -0.172 0.281 109 V C 0.108 176.053 176.094 -0.249 0.000 1.031 109 V CA 0.381 62.331 62.300 -0.585 0.000 1.038 109 V CB -0.723 30.555 31.823 -0.907 0.000 0.981 109 V HN 0.798 8.740 8.190 -0.414 0.000 0.478 110 V N 8.151 127.953 119.914 -0.186 0.000 3.556 110 V HA 0.117 4.182 4.120 -0.092 0.000 0.287 110 V C -1.083 174.928 176.094 -0.139 0.000 1.422 110 V CA 0.219 62.450 62.300 -0.114 0.000 1.038 110 V CB 0.888 32.678 31.823 -0.055 0.000 0.850 110 V HN -0.028 8.057 8.190 -0.174 0.000 0.437 111 S N 0.516 116.109 115.700 -0.178 0.000 2.575 111 S HA 0.553 5.075 4.470 -0.155 -0.145 0.278 111 S C -2.134 172.351 174.600 -0.191 0.000 1.139 111 S CA 0.102 58.207 58.200 -0.159 0.000 0.954 111 S CB 2.605 65.743 63.200 -0.103 0.000 1.054 111 S HN -0.822 7.364 8.310 -0.206 0.000 0.483 112 M N 4.603 124.088 119.600 -0.192 0.000 2.183 112 M HA 0.530 5.223 4.480 0.094 -0.156 0.277 112 M C -2.252 174.043 176.300 -0.008 0.000 0.995 112 M CA -0.184 55.047 55.300 -0.115 0.000 0.969 112 M CB 3.258 35.547 32.600 -0.519 0.000 1.659 112 M HN 1.118 9.303 8.290 -0.175 0.000 0.462 113 R N 3.176 123.723 120.500 0.079 0.000 2.575 113 R HA 0.564 5.050 4.340 0.006 -0.143 0.293 113 R C -2.292 174.044 176.300 0.061 0.000 0.983 113 R CA -1.599 54.520 56.100 0.031 0.000 0.887 113 R CB 4.658 34.946 30.300 -0.020 0.000 1.184 113 R HN 0.994 9.248 8.270 0.148 0.105 0.445 114 A N 5.887 128.720 122.820 0.020 0.000 2.248 114 A HA 0.818 5.267 4.320 -0.053 -0.161 0.316 114 A C -1.470 176.117 177.584 0.004 0.000 1.101 114 A CA -1.855 50.173 52.037 -0.015 0.000 0.875 114 A CB 2.078 21.060 19.000 -0.030 0.000 1.207 114 A HN 0.418 8.562 8.150 -0.009 0.000 0.504 115 L N -0.372 120.840 121.223 -0.019 0.000 2.518 115 L HA 0.299 4.689 4.340 0.084 0.000 0.262 115 L C -2.034 174.862 176.870 0.043 0.000 0.982 115 L CA 0.317 55.170 54.840 0.022 0.000 0.873 115 L CB 3.145 45.188 42.059 -0.027 0.000 1.198 115 L HN 0.127 8.223 8.230 -0.085 0.083 0.427 116 F N 2.402 122.273 119.950 -0.132 0.000 2.493 116 F HA 0.448 4.873 4.527 -0.169 0.000 0.329 116 F C -1.730 174.008 175.800 -0.103 0.000 1.126 116 F CA -2.101 55.813 58.000 -0.143 0.000 0.937 116 F CB 2.348 41.256 39.000 -0.153 0.000 1.146 116 F HN -0.140 8.435 8.300 0.458 0.000 0.442 117 G N 2.934 111.457 108.800 -0.461 0.000 2.552 117 G HA2 0.126 3.698 3.960 -0.647 0.000 0.318 117 G HA3 0.126 3.897 3.960 -0.316 0.000 0.318 117 G C -0.303 174.307 174.900 -0.484 0.000 1.240 117 G CA -1.296 43.492 45.100 -0.519 0.000 1.002 117 G HN -0.111 8.038 8.290 -0.236 0.000 0.493 118 E N -0.296 119.691 120.200 -0.355 0.000 2.107 118 E HA -0.167 4.051 4.350 -0.220 0.000 0.191 118 E C 1.694 178.199 176.600 -0.158 0.000 0.982 118 E CA 2.784 59.051 56.400 -0.221 0.000 0.809 118 E CB 0.070 29.676 29.700 -0.157 0.000 0.756 118 E HN 0.362 8.534 8.360 -0.315 0.000 0.459 119 K N -4.837 115.469 120.400 -0.157 0.000 2.476 119 K HA -0.031 4.209 4.320 -0.133 0.000 0.196 119 K C -0.328 176.155 176.600 -0.195 0.000 1.025 119 K CA 0.465 56.669 56.287 -0.139 0.000 1.138 119 K CB -1.387 31.062 32.500 -0.083 0.000 0.860 119 K HN -0.037 8.115 8.250 -0.163 0.000 0.515 120 N N -0.269 118.305 118.700 -0.210 0.000 2.268 120 N HA 0.090 4.735 4.740 -0.158 0.000 0.204 120 N C -2.319 173.023 175.510 -0.281 0.000 1.124 120 N CA -0.384 52.548 53.050 -0.197 0.000 0.838 120 N CB 1.243 39.652 38.487 -0.129 0.000 0.994 120 N HN -0.512 7.532 8.380 -0.200 0.216 0.489 121 I N -2.351 117.985 120.570 -0.389 0.000 2.646 121 I HA 0.286 4.524 4.170 -0.156 -0.162 0.299 121 I C -1.148 174.651 176.117 -0.530 0.000 1.036 121 I CA -1.278 59.856 61.300 -0.277 0.000 1.074 121 I CB 4.121 42.149 38.000 0.047 0.000 1.258 121 I HN -0.942 6.983 8.210 -0.347 0.077 0.430 122 H N 4.029 123.168 119.070 0.115 0.000 2.991 122 H HA 0.348 4.931 4.556 0.046 0.000 0.304 122 H C -1.358 173.990 175.328 0.033 0.000 1.040 122 H CA -1.280 54.804 56.048 0.060 0.000 1.410 122 H CB 0.760 30.549 29.762 0.044 0.000 1.529 122 H HN 0.446 8.698 8.280 0.135 0.109 0.509 123 A N 4.299 127.168 122.820 0.081 0.000 2.272 123 A HA 0.602 5.030 4.320 -0.056 -0.142 0.275 123 A C -0.685 176.891 177.584 -0.013 0.000 1.096 123 A CA -0.597 51.436 52.037 -0.007 0.000 0.822 123 A CB 1.550 20.533 19.000 -0.028 0.000 1.088 123 A HN 0.517 8.707 8.150 0.067 0.000 0.495 124 G N -3.433 105.327 108.800 -0.068 0.000 2.315 124 G HA2 -0.081 3.852 3.960 -0.044 0.000 0.294 124 G HA3 -0.081 3.859 3.960 -0.032 0.000 0.294 124 G C -3.260 171.589 174.900 -0.084 0.000 1.300 124 G CA 0.470 45.536 45.100 -0.055 0.000 0.843 124 G HN 0.137 8.353 8.290 -0.122 0.000 0.527 125 A N 0.000 122.783 122.820 -0.062 0.000 2.254 125 A HA 0.000 4.276 4.320 -0.073 0.000 0.244 125 A CA 0.000 51.998 52.037 -0.064 0.000 0.836 125 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 125 A HN 0.000 8.123 8.150 -0.045 0.000 0.486