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 2ju8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNFSGKYQVQ SQENFEPFMK AMGLPEDLIQ KGKDIKGVSE IVHEGKKVKL DATA SEQUENCE TITYGSKVIH NEFTLGEECE LETMTGEKVK AVVKMEGDNK MVTTFKGIKS DATA SEQUENCE VTEFNGDTIT NTMTLGDIVY KRVSKRI 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 4.543 4.480 0.105 0.000 0.227 1 M C 0.000 176.231 176.300 -0.115 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 N N 2.445 120.895 118.700 -0.417 0.000 2.439 2 N HA 0.059 4.765 4.740 -0.057 0.000 0.249 2 N C -1.513 173.520 175.510 -0.795 0.000 1.003 2 N CA 0.164 53.026 53.050 -0.314 0.000 0.942 2 N CB 0.009 38.487 38.487 -0.015 0.000 1.115 2 N HN -0.303 7.770 8.380 -0.511 0.000 0.505 3 F N 4.084 124.030 119.950 -0.007 0.000 2.831 3 F HA 0.125 4.479 4.527 -0.289 0.000 0.346 3 F C -0.539 175.288 175.800 0.045 0.000 1.224 3 F CA -0.489 57.398 58.000 -0.188 0.000 1.048 3 F CB 1.839 40.541 39.000 -0.497 0.000 1.339 3 F HN -0.012 8.338 8.300 0.083 0.000 0.514 4 S N 4.285 120.186 115.700 0.335 0.000 3.217 4 S HA -0.371 4.440 4.470 0.363 -0.123 0.857 4 S C -1.487 173.278 174.600 0.275 0.000 1.078 4 S CA 0.854 59.251 58.200 0.329 0.000 1.169 4 S CB 0.322 63.689 63.200 0.279 0.000 0.822 4 S HN 0.304 8.807 8.310 0.322 0.000 0.256 5 G N 1.433 110.378 108.800 0.242 0.000 2.377 5 G HA2 0.039 3.979 3.960 -0.033 0.000 0.297 5 G HA3 0.039 3.992 3.960 -0.011 0.000 0.297 5 G C -3.559 171.261 174.900 -0.133 0.000 1.547 5 G CA -0.127 44.985 45.100 0.020 0.000 0.833 5 G HN -0.115 8.340 8.290 0.275 0.000 0.583 6 K N 2.099 122.270 120.400 -0.381 0.000 2.183 6 K HA 0.389 4.660 4.320 -0.082 0.000 0.274 6 K C -1.625 174.618 176.600 -0.595 0.000 1.009 6 K CA -0.667 55.444 56.287 -0.294 0.000 0.888 6 K CB 1.984 34.386 32.500 -0.164 0.000 1.078 6 K HN 0.080 8.104 8.250 -0.377 0.000 0.459 7 Y N 3.288 123.575 120.300 -0.021 0.000 2.512 7 Y HA 0.713 5.471 4.550 -0.039 -0.232 0.348 7 Y C -1.750 174.131 175.900 -0.032 0.000 0.990 7 Y CA -1.828 56.248 58.100 -0.039 0.000 1.033 7 Y CB 4.242 42.659 38.460 -0.071 0.000 1.259 7 Y HN 0.770 9.116 8.280 0.110 0.000 0.461 8 Q N 0.872 120.739 119.800 0.113 0.000 2.330 8 Q HA 0.399 4.768 4.340 0.049 0.000 0.269 8 Q C -0.884 175.149 176.000 0.054 0.000 1.022 8 Q CA -1.870 53.968 55.803 0.058 0.000 0.796 8 Q CB 3.422 32.176 28.738 0.027 0.000 1.271 8 Q HN 0.241 8.585 8.270 0.122 0.000 0.450 9 V N 2.112 122.053 119.914 0.045 0.000 2.740 9 V HA 0.436 4.818 4.120 0.027 -0.246 0.303 9 V C -0.213 175.904 176.094 0.038 0.000 1.054 9 V CA -0.778 61.546 62.300 0.040 0.000 1.106 9 V CB 0.067 31.926 31.823 0.059 0.000 0.957 9 V HN 0.087 8.302 8.190 0.041 0.000 0.486 10 Q N 5.783 125.598 119.800 0.025 0.000 2.210 10 Q HA 0.197 4.555 4.340 0.030 0.000 0.252 10 Q C -0.470 175.545 176.000 0.024 0.000 0.811 10 Q CA 0.196 56.013 55.803 0.023 0.000 0.953 10 Q CB 1.833 30.579 28.738 0.014 0.000 1.136 10 Q HN 0.711 8.989 8.270 0.013 0.000 0.491 11 S N -2.216 113.493 115.700 0.015 0.000 2.565 11 S HA 0.205 4.710 4.470 0.058 0.000 0.274 11 S C -2.611 171.970 174.600 -0.033 0.000 1.144 11 S CA -0.038 58.172 58.200 0.017 0.000 0.849 11 S CB 2.076 65.275 63.200 -0.001 0.000 1.103 11 S HN -0.749 7.564 8.310 0.004 0.000 0.455 12 Q N 1.480 121.269 119.800 -0.019 0.000 2.340 12 Q HA 0.673 4.991 4.340 -0.371 -0.200 0.276 12 Q C -0.914 174.852 176.000 -0.389 0.000 1.048 12 Q CA -0.692 54.937 55.803 -0.290 0.000 0.832 12 Q CB 3.703 32.207 28.738 -0.389 0.000 1.373 12 Q HN 0.056 8.390 8.270 0.107 0.000 0.409 13 E N 4.075 123.923 120.200 -0.587 0.000 2.179 13 E HA 0.299 4.490 4.350 -0.265 0.000 0.275 13 E C -1.268 174.934 176.600 -0.664 0.000 0.945 13 E CA -1.041 55.088 56.400 -0.451 0.000 0.792 13 E CB 2.070 31.610 29.700 -0.266 0.000 1.125 13 E HN 0.212 8.176 8.360 -0.661 0.000 0.397 14 N N 1.974 120.415 118.700 -0.432 0.000 4.161 14 N HA -0.376 4.340 4.740 -0.039 0.000 0.323 14 N C -1.870 173.308 175.510 -0.554 0.000 2.153 14 N CA 0.930 53.815 53.050 -0.275 0.000 3.017 14 N CB 0.366 38.772 38.487 -0.136 0.000 0.293 14 N HN 0.336 8.593 8.380 -0.206 0.000 0.790 15 F N 0.475 120.508 119.950 0.138 0.000 1.793 15 F HA 0.065 4.786 4.527 0.324 0.000 0.236 15 F C 0.141 176.075 175.800 0.224 0.000 1.208 15 F CA 1.235 59.363 58.000 0.212 0.000 1.311 15 F CB 0.328 39.401 39.000 0.122 0.000 1.820 15 F HN -0.161 8.282 8.300 0.239 0.000 0.373 16 E N -0.526 119.885 120.200 0.351 0.000 2.049 16 E HA -0.240 4.224 4.350 0.190 0.000 0.198 16 E C 0.154 176.853 176.600 0.165 0.000 1.007 16 E CA 4.768 61.292 56.400 0.207 0.000 0.809 16 E CB -2.710 27.076 29.700 0.144 0.000 0.749 16 E HN 0.506 9.092 8.360 0.377 0.000 0.450 17 P HA -0.127 4.341 4.420 0.080 0.000 0.216 17 P C 1.412 178.794 177.300 0.138 0.000 1.153 17 P CA 2.182 65.355 63.100 0.121 0.000 0.844 17 P CB -0.403 31.364 31.700 0.112 0.000 0.787 18 F N 0.196 120.184 119.950 0.062 0.000 2.075 18 F HA -0.379 4.165 4.527 0.028 0.000 0.297 18 F C 1.404 177.216 175.800 0.021 0.000 1.113 18 F CA 3.651 61.679 58.000 0.047 0.000 1.218 18 F CB 0.010 39.071 39.000 0.102 0.000 0.984 18 F HN -0.622 8.038 8.300 0.352 -0.149 0.472 19 M N -2.263 117.336 119.600 -0.002 0.000 2.117 19 M HA -0.411 3.854 4.480 -0.358 0.000 0.262 19 M C 1.903 178.124 176.300 -0.133 0.000 1.065 19 M CA 3.226 58.451 55.300 -0.126 0.000 1.114 19 M CB -0.753 31.900 32.600 0.089 0.000 1.361 19 M HN 0.249 8.719 8.290 0.301 0.000 0.408 20 K N -0.403 119.970 120.400 -0.045 0.000 2.063 20 K HA -0.338 3.961 4.320 -0.036 0.000 0.208 20 K C 2.609 179.162 176.600 -0.078 0.000 1.048 20 K CA 2.998 59.261 56.287 -0.040 0.000 0.928 20 K CB -0.192 32.308 32.500 -0.000 0.000 0.713 20 K HN -0.336 7.924 8.250 0.017 0.000 0.442 21 A N -2.436 120.321 122.820 -0.105 0.000 2.067 21 A HA -0.142 4.133 4.320 -0.074 0.000 0.219 21 A C 0.869 178.354 177.584 -0.165 0.000 1.158 21 A CA 2.244 54.212 52.037 -0.114 0.000 0.661 21 A CB -0.126 18.816 19.000 -0.097 0.000 0.801 21 A HN -0.317 7.775 8.150 -0.097 0.000 0.452 22 M N -2.233 117.213 119.600 -0.256 0.000 2.508 22 M HA 0.098 4.453 4.480 -0.208 0.000 0.238 22 M C 0.817 177.021 176.300 -0.160 0.000 1.210 22 M CA 0.733 55.877 55.300 -0.259 0.000 1.231 22 M CB 1.763 34.092 32.600 -0.452 0.000 1.201 22 M HN -0.600 7.348 8.290 -0.295 0.164 0.491 23 G N -4.400 104.309 108.800 -0.151 0.000 4.254 23 G HA2 -0.134 3.782 3.960 -0.073 0.000 0.221 23 G HA3 -0.134 3.779 3.960 -0.079 0.000 0.221 23 G C -1.745 173.110 174.900 -0.074 0.000 0.838 23 G CA -0.139 44.907 45.100 -0.090 0.000 1.093 23 G HN -0.068 8.105 8.290 -0.194 0.000 0.761 24 L N 2.336 123.508 121.223 -0.085 0.000 2.292 24 L HA 0.457 4.772 4.340 -0.042 0.000 0.284 24 L C -2.306 174.555 176.870 -0.016 0.000 1.065 24 L CA -3.203 51.609 54.840 -0.045 0.000 0.806 24 L CB 0.785 42.824 42.059 -0.033 0.000 1.175 24 L HN -0.593 7.562 8.230 -0.126 0.000 0.431 25 P HA 0.203 4.622 4.420 -0.001 0.000 0.276 25 P C 0.510 177.818 177.300 0.013 0.000 1.235 25 P CA -0.674 62.426 63.100 -0.000 0.000 0.772 25 P CB 1.017 32.714 31.700 -0.005 0.000 0.871 26 E N 2.409 122.622 120.200 0.020 0.000 2.219 26 E HA -0.521 3.859 4.350 0.050 0.000 0.198 26 E C 1.134 177.740 176.600 0.010 0.000 0.998 26 E CA 3.417 59.834 56.400 0.028 0.000 0.818 26 E CB -0.709 29.007 29.700 0.026 0.000 0.741 26 E HN 0.588 8.958 8.360 0.017 0.000 0.477 27 D N 0.820 121.221 120.400 0.003 0.000 2.097 27 D HA -0.242 4.393 4.640 -0.008 0.000 0.195 27 D C 2.040 178.334 176.300 -0.009 0.000 0.989 27 D CA 3.235 57.232 54.000 -0.005 0.000 0.827 27 D CB -0.422 40.375 40.800 -0.004 0.000 0.966 27 D HN -0.035 8.297 8.370 0.004 0.040 0.456 28 L N -1.430 119.789 121.223 -0.007 0.000 2.093 28 L HA -0.253 4.077 4.340 -0.017 0.000 0.208 28 L C 1.761 178.621 176.870 -0.017 0.000 1.085 28 L CA 3.009 57.840 54.840 -0.016 0.000 0.755 28 L CB -0.145 41.901 42.059 -0.022 0.000 0.904 28 L HN -0.480 7.748 8.230 -0.003 0.000 0.435 29 I N -1.038 119.535 120.570 0.006 0.000 2.179 29 I HA -0.689 3.508 4.170 0.044 0.000 0.242 29 I C 1.871 177.951 176.117 -0.063 0.000 1.088 29 I CA 4.737 66.050 61.300 0.022 0.000 1.357 29 I CB -0.579 37.483 38.000 0.104 0.000 1.051 29 I HN -0.604 7.616 8.210 0.017 0.000 0.409 30 Q N -1.428 118.331 119.800 -0.068 0.000 2.112 30 Q HA -0.386 3.857 4.340 -0.162 0.000 0.206 30 Q C 2.892 178.843 176.000 -0.081 0.000 0.987 30 Q CA 3.095 58.839 55.803 -0.099 0.000 0.858 30 Q CB -0.799 27.901 28.738 -0.062 0.000 0.905 30 Q HN -0.209 8.039 8.270 -0.036 0.000 0.420 31 K N -2.707 117.666 120.400 -0.046 0.000 2.155 31 K HA -0.182 4.122 4.320 -0.027 0.000 0.203 31 K C 1.873 178.463 176.600 -0.016 0.000 1.052 31 K CA 2.384 58.656 56.287 -0.026 0.000 0.948 31 K CB -0.194 32.299 32.500 -0.012 0.000 0.728 31 K HN -0.854 7.368 8.250 -0.037 0.005 0.448 32 G N -2.780 106.006 108.800 -0.022 0.000 2.453 32 G HA2 0.013 4.003 3.960 0.050 0.000 0.215 32 G HA3 0.013 3.969 3.960 -0.006 0.000 0.215 32 G C 1.252 176.164 174.900 0.021 0.000 1.147 32 G CA 0.944 46.052 45.100 0.013 0.000 0.802 32 G HN -0.387 7.757 8.290 -0.036 0.125 0.535 33 K N -0.122 120.231 120.400 -0.078 0.000 2.211 33 K HA -0.190 4.099 4.320 -0.051 0.000 0.203 33 K C 0.753 177.302 176.600 -0.086 0.000 1.050 33 K CA 2.668 58.857 56.287 -0.164 0.000 0.945 33 K CB -0.372 31.799 32.500 -0.548 0.000 0.732 33 K HN 0.031 8.211 8.250 -0.117 0.000 0.451 34 D N -2.368 117.993 120.400 -0.065 0.000 2.355 34 D HA 0.031 4.646 4.640 -0.040 0.000 0.218 34 D C -0.254 176.049 176.300 0.005 0.000 1.004 34 D CA 1.278 55.258 54.000 -0.034 0.000 0.880 34 D CB 0.826 41.604 40.800 -0.036 0.000 0.911 34 D HN -0.519 7.785 8.370 -0.071 0.024 0.528 35 I N 0.256 120.844 120.570 0.031 0.000 2.362 35 I HA 0.032 4.228 4.170 0.044 0.000 0.289 35 I C -1.258 174.913 176.117 0.090 0.000 0.994 35 I CA -0.973 60.363 61.300 0.060 0.000 1.158 35 I CB 1.667 39.715 38.000 0.080 0.000 1.315 35 I HN -0.683 7.342 8.210 0.028 0.202 0.451 36 K N 6.639 127.080 120.400 0.069 0.000 2.294 36 K HA -0.010 4.362 4.320 0.085 0.000 0.288 36 K C 0.261 176.906 176.600 0.075 0.000 1.072 36 K CA -0.090 56.240 56.287 0.071 0.000 0.960 36 K CB -0.519 32.008 32.500 0.044 0.000 1.043 36 K HN 0.359 8.639 8.250 0.051 0.000 0.455 37 G N 2.821 111.688 108.800 0.110 0.000 2.750 37 G HA2 0.036 4.014 3.960 0.029 0.000 0.250 37 G HA3 0.036 4.023 3.960 0.046 0.000 0.250 37 G C -1.787 173.097 174.900 -0.026 0.000 1.230 37 G CA -0.191 44.931 45.100 0.038 0.000 0.883 37 G HN -0.113 8.270 8.290 0.156 0.000 0.573 38 V N -2.457 117.392 119.914 -0.109 0.000 2.769 38 V HA 0.210 4.319 4.120 -0.017 0.000 0.312 38 V C -1.069 174.986 176.094 -0.065 0.000 1.061 38 V CA -0.977 61.287 62.300 -0.060 0.000 0.931 38 V CB 2.505 34.299 31.823 -0.048 0.000 1.010 38 V HN -0.478 7.577 8.190 -0.224 0.000 0.433 39 S N 3.649 119.354 115.700 0.008 0.000 2.594 39 S HA 0.758 5.437 4.470 0.016 -0.199 0.296 39 S C -1.530 173.131 174.600 0.101 0.000 1.124 39 S CA -0.838 57.392 58.200 0.050 0.000 1.011 39 S CB 3.494 66.740 63.200 0.077 0.000 1.016 39 S HN 0.481 8.808 8.310 0.029 0.000 0.485 40 E N 5.293 125.554 120.200 0.102 0.000 2.241 40 E HA 0.479 4.903 4.350 0.124 0.000 0.263 40 E C -1.671 175.027 176.600 0.163 0.000 0.882 40 E CA -0.827 55.643 56.400 0.116 0.000 0.769 40 E CB 3.980 33.718 29.700 0.065 0.000 1.185 40 E HN 0.526 8.937 8.360 0.085 0.000 0.415 41 I N 3.961 124.664 120.570 0.221 0.000 2.330 41 I HA 0.405 4.868 4.170 0.242 -0.147 0.289 41 I C -1.187 175.060 176.117 0.215 0.000 1.001 41 I CA -1.221 60.239 61.300 0.266 0.000 1.193 41 I CB 1.171 39.420 38.000 0.415 0.000 1.345 41 I HN 0.383 8.730 8.210 0.229 0.000 0.461 42 V N 7.773 127.779 119.914 0.154 0.000 2.328 42 V HA 0.269 4.468 4.120 0.131 0.000 0.278 42 V C -1.209 174.953 176.094 0.113 0.000 1.021 42 V CA -1.528 60.838 62.300 0.110 0.000 0.838 42 V CB 0.546 32.392 31.823 0.039 0.000 0.999 42 V HN 0.434 8.703 8.190 0.132 0.000 0.447 43 H N 9.435 128.544 119.070 0.065 0.000 2.556 43 H HA 0.262 4.827 4.556 0.015 0.000 0.310 43 H C -1.409 173.916 175.328 -0.005 0.000 1.057 43 H CA -0.610 55.468 56.048 0.049 0.000 1.264 43 H CB 0.940 30.792 29.762 0.151 0.000 1.404 43 H HN 0.516 8.948 8.280 0.254 0.000 0.462 44 E N 8.333 128.236 120.200 -0.495 0.000 2.373 44 E HA 0.168 4.281 4.350 -0.396 0.000 0.251 44 E C -0.488 175.851 176.600 -0.434 0.000 0.923 44 E CA -0.492 55.662 56.400 -0.411 0.000 0.798 44 E CB 1.790 31.369 29.700 -0.201 0.000 1.303 44 E HN 0.427 8.433 8.360 -0.414 0.106 0.412 45 G N 6.086 114.592 108.800 -0.490 0.000 2.352 45 G HA2 -0.403 3.403 3.960 -0.257 0.000 0.283 45 G HA3 -0.403 3.437 3.960 -0.200 0.000 0.283 45 G C -0.036 174.727 174.900 -0.229 0.000 0.946 45 G CA 1.037 45.961 45.100 -0.292 0.000 1.317 45 G HN 0.892 8.840 8.290 -0.570 0.000 0.478 46 K N -8.276 111.992 120.400 -0.220 0.000 3.564 46 K HA -0.684 3.675 4.320 0.064 0.000 0.278 46 K C -0.826 175.730 176.600 -0.075 0.000 1.048 46 K CA 2.773 59.029 56.287 -0.051 0.000 1.109 46 K CB -1.421 31.067 32.500 -0.020 0.000 1.405 46 K HN 0.058 8.116 8.250 -0.321 0.000 0.452 47 K N -0.039 120.258 120.400 -0.171 0.000 2.263 47 K HA 0.206 4.428 4.320 -0.164 0.000 0.282 47 K C -0.947 175.499 176.600 -0.256 0.000 1.089 47 K CA -0.457 55.716 56.287 -0.190 0.000 0.907 47 K CB 0.572 32.972 32.500 -0.167 0.000 1.148 47 K HN -0.576 7.293 8.250 -0.223 0.247 0.470 48 V N 6.739 126.432 119.914 -0.369 0.000 2.398 48 V HA 0.838 5.101 4.120 -0.188 -0.256 0.286 48 V C -0.445 175.143 176.094 -0.843 0.000 1.026 48 V CA -1.623 60.437 62.300 -0.401 0.000 0.868 48 V CB 1.400 33.155 31.823 -0.113 0.000 0.982 48 V HN -0.260 7.679 8.190 -0.419 0.000 0.443 49 K N 5.620 125.799 120.400 -0.368 0.000 2.206 49 K HA 0.527 4.696 4.320 -0.416 -0.098 0.264 49 K C -1.900 174.715 176.600 0.026 0.000 0.967 49 K CA -1.599 54.546 56.287 -0.237 0.000 0.844 49 K CB 2.549 34.993 32.500 -0.092 0.000 1.099 49 K HN 0.548 8.691 8.250 -0.177 0.000 0.441 50 L N 5.208 126.551 121.223 0.200 0.000 2.296 50 L HA 0.518 5.125 4.340 0.241 -0.123 0.286 50 L C -1.314 175.657 176.870 0.169 0.000 1.023 50 L CA -1.732 53.267 54.840 0.266 0.000 0.812 50 L CB 1.860 44.154 42.059 0.393 0.000 1.223 50 L HN -0.027 8.337 8.230 0.223 0.000 0.421 51 T N 9.042 123.672 114.554 0.126 0.000 2.812 51 T HA 0.887 5.557 4.350 0.097 -0.262 0.282 51 T C -0.950 173.769 174.700 0.031 0.000 0.990 51 T CA -0.614 61.538 62.100 0.086 0.000 0.960 51 T CB 1.850 70.766 68.868 0.080 0.000 0.948 51 T HN 0.293 8.613 8.240 0.134 0.000 0.438 52 I N 6.659 127.217 120.570 -0.019 0.000 2.466 52 I HA 0.752 5.070 4.170 -0.150 -0.239 0.289 52 I C -0.844 175.125 176.117 -0.246 0.000 1.026 52 I CA -2.557 58.648 61.300 -0.157 0.000 1.078 52 I CB 2.540 40.431 38.000 -0.182 0.000 1.249 52 I HN 0.610 8.825 8.210 0.010 0.000 0.429 53 T N 9.551 123.921 114.554 -0.307 0.000 2.797 53 T HA 0.703 5.182 4.350 -0.125 -0.204 0.279 53 T C -0.624 173.870 174.700 -0.343 0.000 0.991 53 T CA -0.895 61.073 62.100 -0.220 0.000 0.979 53 T CB 1.591 70.409 68.868 -0.083 0.000 0.943 53 T HN 0.059 8.129 8.240 -0.283 0.000 0.444 54 Y N 5.828 126.157 120.300 0.049 0.000 2.376 54 Y HA 0.121 4.701 4.550 0.050 0.000 0.326 54 Y C 0.811 176.735 175.900 0.039 0.000 0.970 54 Y CA -0.878 57.250 58.100 0.048 0.000 1.248 54 Y CB 0.980 39.471 38.460 0.052 0.000 1.117 54 Y HN 0.299 8.621 8.280 0.070 0.000 0.476 55 G N 7.440 116.345 108.800 0.176 0.000 5.059 55 G HA2 -0.515 3.499 3.960 0.090 0.000 0.336 55 G HA3 -0.515 3.511 3.960 0.110 0.000 0.336 55 G C 0.147 175.092 174.900 0.076 0.000 1.364 55 G CA 1.895 47.061 45.100 0.109 0.000 1.020 55 G HN 0.406 8.799 8.290 0.172 0.000 0.807 56 S N 2.374 118.121 115.700 0.079 0.000 3.009 56 S HA 0.084 4.582 4.470 0.047 0.000 0.254 56 S C -1.228 173.410 174.600 0.063 0.000 1.004 56 S CA -0.075 58.159 58.200 0.057 0.000 1.119 56 S CB 2.255 65.482 63.200 0.046 0.000 1.075 56 S HN 0.061 8.409 8.310 0.096 0.020 0.618 57 K N 3.752 124.204 120.400 0.086 0.000 2.221 57 K HA 0.254 4.618 4.320 0.074 0.000 0.258 57 K C -2.179 174.468 176.600 0.078 0.000 0.944 57 K CA -0.569 55.772 56.287 0.090 0.000 0.823 57 K CB 2.200 34.770 32.500 0.117 0.000 1.113 57 K HN -0.390 7.811 8.250 0.108 0.114 0.431 58 V N 5.167 125.125 119.914 0.073 0.000 2.398 58 V HA 0.095 4.237 4.120 0.037 0.000 0.286 58 V C -0.786 175.364 176.094 0.093 0.000 1.026 58 V CA -0.914 61.427 62.300 0.069 0.000 0.868 58 V CB 0.638 32.505 31.823 0.074 0.000 0.982 58 V HN 0.396 8.633 8.190 0.077 0.000 0.443 59 I N 7.273 127.883 120.570 0.066 0.000 2.355 59 I HA 0.383 4.558 4.170 0.009 0.000 0.288 59 I C -1.520 174.637 176.117 0.065 0.000 0.999 59 I CA -1.636 59.688 61.300 0.040 0.000 1.163 59 I CB 0.664 38.689 38.000 0.042 0.000 1.316 59 I HN 0.445 8.675 8.210 0.033 0.000 0.454 60 H N 6.394 125.487 119.070 0.038 0.000 2.469 60 H HA 0.466 5.169 4.556 0.042 -0.121 0.342 60 H C -1.331 174.026 175.328 0.050 0.000 1.115 60 H CA -2.029 54.042 56.048 0.038 0.000 1.204 60 H CB 2.128 31.903 29.762 0.023 0.000 1.492 60 H HN 0.314 8.439 8.280 -0.257 0.000 0.499 61 N N 2.577 121.351 118.700 0.123 0.000 2.455 61 N HA 0.304 5.075 4.740 0.052 0.000 0.278 61 N C -2.457 173.131 175.510 0.130 0.000 1.291 61 N CA -0.513 52.604 53.050 0.112 0.000 0.780 61 N CB 4.116 42.687 38.487 0.140 0.000 1.520 61 N HN -0.192 8.287 8.380 0.166 0.000 0.486 62 E N 0.934 121.204 120.200 0.117 0.000 2.292 62 E HA 0.235 4.458 4.350 -0.211 0.000 0.272 62 E C -2.235 174.415 176.600 0.084 0.000 0.881 62 E CA -0.650 55.737 56.400 -0.021 0.000 0.754 62 E CB 2.573 32.263 29.700 -0.016 0.000 1.201 62 E HN 0.176 8.617 8.360 0.137 0.000 0.425 63 F N 0.334 120.301 119.950 0.028 0.000 2.631 63 F HA 0.438 4.976 4.527 0.018 0.000 0.308 63 F C -2.461 173.353 175.800 0.024 0.000 1.097 63 F CA -1.950 56.064 58.000 0.023 0.000 0.952 63 F CB 1.525 40.539 39.000 0.023 0.000 1.307 63 F HN -0.404 7.434 8.300 -0.771 0.000 0.450 64 T N 2.288 116.971 114.554 0.214 0.000 2.771 64 T HA 0.309 4.693 4.350 0.057 0.000 0.281 64 T C -0.329 174.483 174.700 0.186 0.000 0.982 64 T CA -0.353 61.823 62.100 0.127 0.000 0.978 64 T CB 0.731 69.638 68.868 0.066 0.000 0.930 64 T HN 0.307 8.687 8.240 0.233 0.000 0.447 65 L N 5.926 127.252 121.223 0.170 0.000 2.525 65 L HA -0.370 4.241 4.340 0.190 -0.157 0.278 65 L C 1.524 178.453 176.870 0.098 0.000 1.218 65 L CA 0.412 55.345 54.840 0.155 0.000 0.878 65 L CB 0.096 42.237 42.059 0.136 0.000 1.127 65 L HN -0.404 7.904 8.230 0.130 0.000 0.492 66 G N 2.655 111.504 108.800 0.083 0.000 2.249 66 G HA2 -0.334 3.657 3.960 0.051 0.000 0.273 66 G HA3 -0.334 3.657 3.960 0.052 0.000 0.273 66 G C -1.399 173.534 174.900 0.055 0.000 1.036 66 G CA 0.204 45.339 45.100 0.058 0.000 0.824 66 G HN -0.053 8.289 8.290 0.087 0.000 0.504 67 E N -1.475 118.765 120.200 0.067 0.000 2.343 67 E HA 0.037 4.415 4.350 0.048 0.000 0.286 67 E C -2.208 174.433 176.600 0.067 0.000 0.915 67 E CA -2.103 54.333 56.400 0.061 0.000 0.784 67 E CB 2.904 32.639 29.700 0.059 0.000 1.251 67 E HN -0.549 7.844 8.360 0.082 0.015 0.407 68 E N 7.305 127.537 120.200 0.053 0.000 2.265 68 E HA -0.084 4.443 4.350 0.056 -0.144 0.272 68 E C -0.860 175.774 176.600 0.057 0.000 1.067 68 E CA 0.609 57.040 56.400 0.053 0.000 0.900 68 E CB 0.341 30.067 29.700 0.044 0.000 1.017 68 E HN 0.360 8.747 8.360 0.045 0.000 0.431 69 C N 7.901 127.241 119.300 0.066 0.000 2.562 69 C HA 0.316 4.810 4.460 0.057 0.000 0.332 69 C C -1.807 173.215 174.990 0.053 0.000 1.201 69 C CA -1.539 57.520 59.018 0.068 0.000 1.803 69 C CB 3.140 30.941 27.740 0.102 0.000 2.328 69 C HN 0.624 8.895 8.230 0.068 0.000 0.500 70 E N 5.071 125.298 120.200 0.045 0.000 2.146 70 E HA 0.391 4.909 4.350 0.030 -0.150 0.282 70 E C -1.390 175.226 176.600 0.027 0.000 0.989 70 E CA -0.500 55.920 56.400 0.032 0.000 0.799 70 E CB 1.012 30.729 29.700 0.027 0.000 1.088 70 E HN 0.068 8.455 8.360 0.046 0.000 0.397 71 L N 6.647 127.876 121.223 0.010 0.000 2.346 71 L HA 0.431 4.776 4.340 0.008 0.000 0.274 71 L C -1.952 174.905 176.870 -0.021 0.000 1.007 71 L CA -1.599 53.238 54.840 -0.006 0.000 0.818 71 L CB 4.224 46.267 42.059 -0.027 0.000 1.284 71 L HN 0.473 8.706 8.230 0.005 0.000 0.424 72 E N 3.272 123.457 120.200 -0.025 0.000 2.313 72 E HA 0.306 4.824 4.350 -0.018 -0.179 0.272 72 E C -1.022 175.554 176.600 -0.040 0.000 1.038 72 E CA -1.086 55.298 56.400 -0.026 0.000 0.863 72 E CB 1.192 30.878 29.700 -0.024 0.000 1.060 72 E HN 0.083 8.429 8.360 -0.024 0.000 0.402 73 T N 1.815 116.349 114.554 -0.033 0.000 2.849 73 T HA 0.169 4.486 4.350 -0.054 0.000 0.276 73 T C 1.900 176.584 174.700 -0.026 0.000 0.971 73 T CA -1.560 60.517 62.100 -0.037 0.000 0.949 73 T CB 1.253 70.104 68.868 -0.028 0.000 1.093 73 T HN 0.519 8.745 8.240 -0.022 0.000 0.545 74 M N 1.221 120.808 119.600 -0.023 0.000 2.460 74 M HA -0.137 4.338 4.480 -0.009 0.000 0.263 74 M C -0.040 176.252 176.300 -0.013 0.000 1.071 74 M CA 2.619 57.911 55.300 -0.013 0.000 1.096 74 M CB -0.218 32.375 32.600 -0.012 0.000 1.408 74 M HN 0.316 8.589 8.290 -0.028 0.000 0.463 75 T N -6.569 107.976 114.554 -0.015 0.000 3.081 75 T HA 0.174 4.517 4.350 -0.011 0.000 0.250 75 T C 1.100 175.795 174.700 -0.009 0.000 1.100 75 T CA -0.383 61.709 62.100 -0.012 0.000 1.038 75 T CB 0.126 68.986 68.868 -0.014 0.000 0.962 75 T HN -0.480 7.693 8.240 -0.018 0.057 0.516 76 G N 1.946 110.740 108.800 -0.010 0.000 2.194 76 G HA2 -0.402 3.552 3.960 -0.009 0.000 0.236 76 G HA3 -0.402 3.555 3.960 -0.005 0.000 0.236 76 G C -1.116 173.781 174.900 -0.005 0.000 0.987 76 G CA -0.269 44.827 45.100 -0.007 0.000 0.635 76 G HN -0.248 7.849 8.290 -0.013 0.186 0.520 77 E N 1.331 121.528 120.200 -0.005 0.000 2.373 77 E HA -0.059 4.292 4.350 0.001 0.000 0.267 77 E C -0.720 175.880 176.600 -0.000 0.000 1.032 77 E CA -0.193 56.206 56.400 -0.001 0.000 0.889 77 E CB 0.846 30.547 29.700 0.001 0.000 0.984 77 E HN -0.674 7.613 8.360 -0.007 0.069 0.425 78 K N 4.653 125.056 120.400 0.005 0.000 2.262 78 K HA 0.109 4.430 4.320 0.002 0.000 0.282 78 K C -0.457 176.152 176.600 0.015 0.000 1.066 78 K CA -0.894 55.397 56.287 0.007 0.000 0.901 78 K CB -0.645 31.860 32.500 0.009 0.000 1.089 78 K HN 0.115 8.369 8.250 0.006 0.000 0.476 79 V N -0.843 119.080 119.914 0.016 0.000 2.769 79 V HA 0.518 4.661 4.120 0.039 0.000 0.312 79 V C -1.876 174.241 176.094 0.038 0.000 1.061 79 V CA -2.797 59.524 62.300 0.035 0.000 0.931 79 V CB 3.373 35.229 31.823 0.055 0.000 1.010 79 V HN 0.597 8.790 8.190 0.005 0.000 0.433 80 K N 2.189 122.622 120.400 0.055 0.000 2.183 80 K HA 0.398 4.744 4.320 0.043 0.000 0.274 80 K C -1.275 175.374 176.600 0.083 0.000 1.009 80 K CA -0.900 55.420 56.287 0.055 0.000 0.888 80 K CB 0.977 33.505 32.500 0.047 0.000 1.078 80 K HN 0.209 8.495 8.250 0.060 0.000 0.459 81 A N 1.830 124.691 122.820 0.069 0.000 2.520 81 A HA 0.363 4.765 4.320 0.136 0.000 0.298 81 A C -3.334 174.285 177.584 0.059 0.000 1.051 81 A CA -0.952 51.140 52.037 0.091 0.000 0.690 81 A CB 3.953 22.990 19.000 0.062 0.000 1.281 81 A HN 0.431 8.612 8.150 0.051 0.000 0.402 82 V N 4.082 124.034 119.914 0.064 0.000 2.357 82 V HA 0.388 4.537 4.120 0.048 0.000 0.284 82 V C -2.528 173.583 176.094 0.028 0.000 1.018 82 V CA -1.464 60.864 62.300 0.047 0.000 0.841 82 V CB 2.197 34.047 31.823 0.045 0.000 0.991 82 V HN -0.150 8.092 8.190 0.087 0.000 0.437 83 V N 10.047 129.967 119.914 0.010 0.000 2.370 83 V HA 0.387 4.489 4.120 -0.030 0.000 0.283 83 V C -2.215 173.896 176.094 0.028 0.000 1.023 83 V CA -1.736 60.546 62.300 -0.029 0.000 0.857 83 V CB 1.541 33.250 31.823 -0.190 0.000 0.985 83 V HN 0.222 8.432 8.190 0.034 0.000 0.443 84 K N 7.725 128.139 120.400 0.023 0.000 2.435 84 K HA 0.521 4.942 4.320 0.057 -0.067 0.251 84 K C -1.912 174.705 176.600 0.028 0.000 0.954 84 K CA -1.891 54.418 56.287 0.038 0.000 0.820 84 K CB 4.180 36.700 32.500 0.033 0.000 1.292 84 K HN 0.106 8.362 8.250 0.010 0.000 0.436 85 M N -0.381 119.236 119.600 0.029 0.000 2.318 85 M HA 0.304 4.787 4.480 0.004 0.000 0.347 85 M C -0.885 175.421 176.300 0.010 0.000 1.175 85 M CA -0.129 55.176 55.300 0.009 0.000 1.075 85 M CB 1.222 33.817 32.600 -0.009 0.000 1.614 85 M HN 0.214 8.528 8.290 0.041 0.000 0.456 86 E N 1.855 122.058 120.200 0.005 0.000 2.452 86 E HA 0.078 4.435 4.350 0.011 0.000 0.197 86 E C 0.133 176.734 176.600 0.002 0.000 1.022 86 E CA -1.424 54.980 56.400 0.007 0.000 0.890 86 E CB 1.211 30.917 29.700 0.009 0.000 0.918 86 E HN 0.410 8.675 8.360 0.002 0.096 0.496 87 G N -0.195 108.599 108.800 -0.009 0.000 2.113 87 G HA2 -0.197 3.755 3.960 -0.013 0.000 0.082 87 G HA3 -0.197 3.759 3.960 -0.005 0.000 0.082 87 G C -1.527 173.352 174.900 -0.036 0.000 1.155 87 G CA -0.557 44.534 45.100 -0.016 0.000 1.241 87 G HN -0.594 7.641 8.290 -0.018 0.044 0.453 88 D N 4.755 125.142 120.400 -0.022 0.000 2.249 88 D HA 0.044 4.656 4.640 -0.046 0.000 0.246 88 D C 0.213 176.516 176.300 0.005 0.000 1.114 88 D CA -0.478 53.509 54.000 -0.021 0.000 0.854 88 D CB 1.371 42.161 40.800 -0.016 0.000 1.132 88 D HN 0.046 8.409 8.370 -0.011 0.000 0.461 89 N N 0.241 118.961 118.700 0.034 0.000 2.690 89 N HA -0.513 4.482 4.740 0.102 -0.194 0.249 89 N C -2.007 173.531 175.510 0.046 0.000 1.125 89 N CA 1.800 54.883 53.050 0.054 0.000 0.794 89 N CB -0.924 37.573 38.487 0.017 0.000 1.152 89 N HN 0.039 8.442 8.380 0.038 0.000 0.571 90 K N -1.783 118.641 120.400 0.039 0.000 2.507 90 K HA 0.284 4.624 4.320 0.033 0.000 0.251 90 K C -2.048 174.569 176.600 0.028 0.000 0.943 90 K CA -0.646 55.659 56.287 0.029 0.000 0.794 90 K CB 3.670 36.178 32.500 0.014 0.000 1.188 90 K HN -0.823 7.361 8.250 0.028 0.082 0.428 91 M N 2.250 121.873 119.600 0.037 0.000 2.324 91 M HA 0.230 4.826 4.480 0.017 -0.105 0.288 91 M C -2.233 174.083 176.300 0.026 0.000 1.097 91 M CA -0.607 54.712 55.300 0.030 0.000 0.928 91 M CB 4.741 37.370 32.600 0.047 0.000 1.648 91 M HN -0.000 8.314 8.290 0.041 0.000 0.460 92 V N 2.594 122.520 119.914 0.019 0.000 2.357 92 V HA 0.369 4.502 4.120 0.021 0.000 0.284 92 V C -1.407 174.699 176.094 0.019 0.000 1.018 92 V CA -1.174 61.137 62.300 0.019 0.000 0.841 92 V CB 0.859 32.691 31.823 0.016 0.000 0.991 92 V HN 0.213 8.413 8.190 0.017 0.000 0.437 93 T N 9.333 123.903 114.554 0.027 0.000 2.881 93 T HA 0.620 5.125 4.350 0.028 -0.139 0.291 93 T C -1.475 173.279 174.700 0.090 0.000 0.990 93 T CA -1.126 60.996 62.100 0.037 0.000 0.976 93 T CB 2.622 71.486 68.868 -0.006 0.000 0.970 93 T HN 0.112 8.372 8.240 0.033 0.000 0.438 94 T N 9.664 124.274 114.554 0.095 0.000 2.876 94 T HA 0.828 5.347 4.350 0.085 -0.118 0.289 94 T C -1.767 173.033 174.700 0.166 0.000 1.014 94 T CA -0.843 61.309 62.100 0.086 0.000 0.986 94 T CB 2.321 71.190 68.868 0.001 0.000 1.021 94 T HN -0.233 8.050 8.240 0.072 0.000 0.458 95 F N 1.840 121.778 119.950 -0.019 0.000 2.561 95 F HA 0.556 5.074 4.527 -0.015 0.000 0.313 95 F C -0.820 174.971 175.800 -0.014 0.000 1.126 95 F CA -1.960 56.029 58.000 -0.018 0.000 0.918 95 F CB 2.516 41.503 39.000 -0.023 0.000 1.199 95 F HN -0.336 7.811 8.300 -0.255 0.000 0.444 96 K N 3.996 124.397 120.400 0.002 0.000 10.479 96 K HA -0.488 3.827 4.320 -0.009 0.000 0.489 96 K C 0.233 176.743 176.600 -0.151 0.000 0.452 96 K CA 2.043 58.293 56.287 -0.062 0.000 1.755 96 K CB -0.927 31.555 32.500 -0.030 0.000 0.798 96 K HN 0.723 9.026 8.250 0.089 0.000 1.199 97 G N -3.095 105.537 108.800 -0.280 0.000 4.750 97 G HA2 0.234 4.090 3.960 -0.173 0.000 0.266 97 G HA3 0.234 4.095 3.960 -0.165 0.000 0.266 97 G C -1.036 173.681 174.900 -0.306 0.000 1.000 97 G CA -0.078 44.886 45.100 -0.227 0.000 0.776 97 G HN 0.062 8.087 8.290 -0.420 0.013 0.357 98 I N 1.579 121.804 120.570 -0.573 0.000 2.392 98 I HA 0.220 4.206 4.170 -0.307 0.000 0.295 98 I C -1.703 174.182 176.117 -0.386 0.000 0.985 98 I CA -2.393 58.581 61.300 -0.543 0.000 1.221 98 I CB 1.188 38.688 38.000 -0.834 0.000 1.366 98 I HN -0.174 7.540 8.210 -0.827 0.000 0.467 99 K N 6.750 127.051 120.400 -0.166 0.000 2.253 99 K HA 0.175 4.452 4.320 -0.071 0.000 0.277 99 K C -1.452 175.154 176.600 0.010 0.000 1.053 99 K CA -1.207 55.040 56.287 -0.067 0.000 0.892 99 K CB 0.921 33.396 32.500 -0.042 0.000 1.102 99 K HN 0.268 8.439 8.250 -0.132 0.000 0.469 100 S N 6.313 122.049 115.700 0.060 0.000 2.552 100 S HA 0.823 5.612 4.470 0.094 -0.262 0.314 100 S C -1.935 172.702 174.600 0.060 0.000 1.099 100 S CA -0.978 57.283 58.200 0.102 0.000 1.070 100 S CB 1.951 65.270 63.200 0.199 0.000 0.998 100 S HN -0.230 8.110 8.310 0.051 0.000 0.474 101 V N 5.573 125.513 119.914 0.043 0.000 2.444 101 V HA 0.554 4.842 4.120 0.030 -0.150 0.294 101 V C -0.492 175.617 176.094 0.024 0.000 1.022 101 V CA -1.082 61.235 62.300 0.029 0.000 0.850 101 V CB 2.703 34.536 31.823 0.017 0.000 0.992 101 V HN 0.162 8.379 8.190 0.045 0.000 0.426 102 T N 10.303 124.877 114.554 0.032 0.000 2.779 102 T HA 0.558 5.066 4.350 0.003 -0.156 0.280 102 T C -1.146 173.584 174.700 0.049 0.000 0.987 102 T CA -0.895 61.224 62.100 0.032 0.000 0.966 102 T CB 1.615 70.520 68.868 0.061 0.000 0.933 102 T HN -0.032 8.231 8.240 0.038 0.000 0.442 103 E N 5.539 125.739 120.200 -0.000 0.000 2.146 103 E HA 0.345 4.836 4.350 0.045 -0.114 0.282 103 E C -1.507 175.077 176.600 -0.026 0.000 0.989 103 E CA -1.390 55.012 56.400 0.004 0.000 0.799 103 E CB 2.258 31.938 29.700 -0.032 0.000 1.088 103 E HN 0.103 8.440 8.360 -0.038 0.000 0.397 104 F N 4.680 124.571 119.950 -0.098 0.000 2.385 104 F HA 0.166 4.595 4.527 -0.163 0.000 0.360 104 F C -1.143 174.589 175.800 -0.114 0.000 1.122 104 F CA 0.029 57.953 58.000 -0.127 0.000 1.090 104 F CB 1.887 40.812 39.000 -0.126 0.000 1.150 104 F HN 0.435 8.703 8.300 0.182 0.141 0.472 105 N N 5.593 124.213 118.700 -0.134 0.000 2.292 105 N HA 0.258 5.004 4.740 0.010 0.000 0.303 105 N C -0.297 175.209 175.510 -0.006 0.000 1.140 105 N CA -0.867 52.155 53.050 -0.047 0.000 0.788 105 N CB 3.685 42.130 38.487 -0.070 0.000 1.361 105 N HN -0.245 7.889 8.380 -0.410 0.000 0.489 106 G N -0.222 108.603 108.800 0.041 0.000 3.375 106 G HA2 -0.019 4.014 3.960 0.121 0.000 0.247 106 G HA3 -0.019 3.974 3.960 0.056 0.000 0.247 106 G C -1.145 173.806 174.900 0.085 0.000 1.343 106 G CA 0.283 45.429 45.100 0.077 0.000 1.368 106 G HN 0.672 8.978 8.290 0.026 0.000 0.549 107 D N -4.965 115.502 120.400 0.112 0.000 1.765 107 D HA -0.035 4.678 4.640 0.121 0.000 0.706 107 D C -2.217 174.190 176.300 0.179 0.000 0.679 107 D CA 0.346 54.419 54.000 0.121 0.000 1.216 107 D CB 0.953 41.783 40.800 0.049 0.000 1.313 107 D HN -0.129 8.169 8.370 0.084 0.123 0.436 108 T N -5.593 108.992 114.554 0.052 0.000 2.916 108 T HA 0.410 4.907 4.350 0.053 -0.116 0.305 108 T C -2.025 172.457 174.700 -0.363 0.000 1.119 108 T CA -1.524 60.538 62.100 -0.065 0.000 1.008 108 T CB 3.369 72.204 68.868 -0.055 0.000 1.129 108 T HN -0.709 7.526 8.240 -0.009 0.000 0.480 109 I N 1.607 121.860 120.570 -0.528 0.000 2.447 109 I HA 0.575 4.494 4.170 -0.657 -0.143 0.287 109 I C -0.900 175.003 176.117 -0.356 0.000 1.023 109 I CA -1.894 59.005 61.300 -0.669 0.000 1.083 109 I CB 1.867 39.190 38.000 -1.129 0.000 1.245 109 I HN -0.104 7.881 8.210 -0.375 0.000 0.434 110 T N 9.155 123.555 114.554 -0.258 0.000 2.829 110 T HA 0.805 5.307 4.350 -0.143 -0.238 0.280 110 T C -1.156 173.479 174.700 -0.108 0.000 0.999 110 T CA -1.370 60.638 62.100 -0.152 0.000 0.983 110 T CB 2.381 71.181 68.868 -0.113 0.000 0.968 110 T HN -0.134 7.941 8.240 -0.274 0.000 0.446 111 N N 4.073 122.730 118.700 -0.071 0.000 2.284 111 N HA 0.349 5.078 4.740 -0.019 0.000 0.300 111 N C -1.704 173.805 175.510 -0.002 0.000 1.047 111 N CA -0.707 52.330 53.050 -0.022 0.000 0.821 111 N CB 3.645 42.135 38.487 0.004 0.000 1.337 111 N HN -0.163 8.170 8.380 -0.078 0.000 0.482 112 T N 6.192 120.757 114.554 0.020 0.000 2.809 112 T HA 0.584 5.097 4.350 0.017 -0.154 0.284 112 T C -1.414 173.327 174.700 0.070 0.000 0.992 112 T CA -0.456 61.661 62.100 0.029 0.000 0.957 112 T CB 0.978 69.852 68.868 0.011 0.000 0.942 112 T HN 0.250 8.412 8.240 0.023 0.092 0.439 113 M N 6.819 126.480 119.600 0.101 0.000 2.190 113 M HA 0.397 5.086 4.480 0.132 -0.130 0.312 113 M C -1.437 174.942 176.300 0.132 0.000 0.990 113 M CA -0.819 54.564 55.300 0.138 0.000 0.927 113 M CB 3.812 36.511 32.600 0.166 0.000 1.571 113 M HN 0.750 9.100 8.290 0.099 0.000 0.427 114 T N 6.608 121.219 114.554 0.094 0.000 2.809 114 T HA 1.035 5.709 4.350 0.101 -0.264 0.284 114 T C -1.040 173.691 174.700 0.053 0.000 0.992 114 T CA -0.700 61.444 62.100 0.073 0.000 0.957 114 T CB 0.865 69.752 68.868 0.032 0.000 0.942 114 T HN -0.011 8.274 8.240 0.075 0.000 0.439 115 L N 0.470 121.740 121.223 0.078 0.000 2.528 115 L HA 0.553 4.887 4.340 -0.011 0.000 0.267 115 L C 0.385 177.271 176.870 0.027 0.000 0.961 115 L CA -0.781 54.077 54.840 0.030 0.000 0.866 115 L CB 2.156 44.231 42.059 0.027 0.000 1.248 115 L HN -0.273 8.029 8.230 0.120 0.000 0.404 116 G N 3.329 112.130 108.800 0.001 0.000 2.314 116 G HA2 -0.396 3.559 3.960 -0.008 0.000 0.292 116 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.292 116 G C -0.391 174.519 174.900 0.017 0.000 1.059 116 G CA 0.420 45.521 45.100 0.001 0.000 0.982 116 G HN 0.465 8.747 8.290 -0.014 0.000 0.505 117 D N -3.804 116.607 120.400 0.018 0.000 2.978 117 D HA -0.389 4.260 4.640 0.015 0.000 0.205 117 D C -0.890 175.433 176.300 0.038 0.000 1.093 117 D CA 1.029 55.041 54.000 0.021 0.000 1.006 117 D CB -0.128 40.681 40.800 0.014 0.000 1.116 117 D HN 0.185 8.561 8.370 0.011 0.000 0.419 118 I N -0.818 119.790 120.570 0.065 0.000 2.428 118 I HA -0.021 4.197 4.170 0.080 0.000 0.289 118 I C -1.203 174.977 176.117 0.105 0.000 1.019 118 I CA 0.016 61.378 61.300 0.104 0.000 1.351 118 I CB 1.166 39.274 38.000 0.179 0.000 1.412 118 I HN -0.747 7.284 8.210 0.062 0.217 0.513 119 V N 5.292 125.246 119.914 0.066 0.000 2.357 119 V HA 0.229 4.380 4.120 0.051 0.000 0.284 119 V C -0.952 175.129 176.094 -0.021 0.000 1.018 119 V CA -0.963 61.352 62.300 0.026 0.000 0.841 119 V CB 0.156 31.968 31.823 -0.017 0.000 0.991 119 V HN 0.220 8.439 8.190 0.049 0.000 0.437 120 Y N 8.106 128.302 120.300 -0.173 0.000 2.328 120 Y HA 0.328 4.785 4.550 -0.419 -0.158 0.333 120 Y C -2.173 173.582 175.900 -0.240 0.000 0.958 120 Y CA -1.635 56.258 58.100 -0.345 0.000 1.167 120 Y CB 3.685 41.787 38.460 -0.598 0.000 1.151 120 Y HN 0.640 8.979 8.280 0.098 0.000 0.470 121 K N 8.770 128.908 120.400 -0.438 0.000 2.463 121 K HA 0.817 5.331 4.320 -0.132 -0.273 0.255 121 K C -2.057 174.348 176.600 -0.325 0.000 0.942 121 K CA -2.177 53.952 56.287 -0.262 0.000 0.814 121 K CB 3.606 35.994 32.500 -0.187 0.000 1.122 121 K HN 0.469 8.308 8.250 -0.685 0.000 0.425 122 R N 7.171 127.565 120.500 -0.177 0.000 2.255 122 R HA 0.351 4.658 4.340 -0.188 -0.080 0.326 122 R C -2.149 174.090 176.300 -0.101 0.000 0.986 122 R CA -0.781 55.241 56.100 -0.131 0.000 0.847 122 R CB 1.948 32.235 30.300 -0.022 0.000 1.111 122 R HN -0.220 7.990 8.270 -0.100 0.000 0.452 123 V N 7.646 127.507 119.914 -0.089 0.000 2.370 123 V HA 0.301 4.369 4.120 -0.086 0.000 0.283 123 V C -1.358 174.713 176.094 -0.039 0.000 1.023 123 V CA -0.408 61.849 62.300 -0.070 0.000 0.857 123 V CB 0.757 32.543 31.823 -0.061 0.000 0.985 123 V HN -0.108 8.027 8.190 -0.092 0.000 0.443 124 S N 6.573 122.246 115.700 -0.044 0.000 2.526 124 S HA 0.852 5.496 4.470 0.030 -0.156 0.293 124 S C -1.123 173.518 174.600 0.069 0.000 1.092 124 S CA -1.526 56.684 58.200 0.016 0.000 0.980 124 S CB 3.703 66.919 63.200 0.026 0.000 1.048 124 S HN -0.223 8.037 8.310 -0.084 0.000 0.483 125 K N 1.092 121.558 120.400 0.110 0.000 2.156 125 K HA 0.564 4.958 4.320 0.122 0.000 0.254 125 K C -0.685 175.999 176.600 0.140 0.000 0.950 125 K CA -1.742 54.615 56.287 0.117 0.000 0.849 125 K CB 2.725 35.252 32.500 0.045 0.000 1.100 125 K HN 0.449 8.752 8.250 0.088 0.000 0.434 126 R N 4.296 124.849 120.500 0.088 0.000 2.491 126 R HA 0.316 4.529 4.340 -0.522 -0.186 0.283 126 R C -0.475 175.734 176.300 -0.151 0.000 1.072 126 R CA 0.818 56.815 56.100 -0.173 0.000 1.048 126 R CB 0.728 30.954 30.300 -0.124 0.000 0.983 126 R HN -0.110 8.226 8.270 0.111 0.000 0.450 127 I N 0.000 120.436 120.570 -0.224 0.000 2.984 127 I HA 0.000 4.115 4.170 -0.092 0.000 0.288 127 I CA 0.000 61.222 61.300 -0.130 0.000 1.566 127 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 127 I HN 0.000 7.983 8.210 -0.378 0.000 0.494