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 1mh6_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDQATPNLPS RDFDSTAAFY ERLGFGIVFR DAGWMILQRG DLMLEFFAHP DATA SEQUENCE GLDPLASWFS CCLRLDDLAE FYRQCKSVGI QETSSGYPRI HAPELQEWGG DATA SEQUENCE TMAALVDPDG TLLRLIQNEL LAGIS 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 2 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 D N 4.943 125.341 120.400 -0.004 0.000 2.380 3 D HA -0.082 4.555 4.640 -0.005 0.000 0.270 3 D C -0.859 175.438 176.300 -0.005 0.000 1.363 3 D CA 0.951 54.948 54.000 -0.005 0.000 1.057 3 D CB -0.358 40.438 40.800 -0.006 0.000 1.096 3 D HN 0.152 8.520 8.370 -0.004 0.000 0.524 4 Q N 1.642 121.440 119.800 -0.003 0.000 2.310 4 Q HA 0.282 4.618 4.340 -0.006 0.000 0.270 4 Q C -1.008 174.992 176.000 0.000 0.000 1.025 4 Q CA -1.006 54.795 55.803 -0.003 0.000 0.772 4 Q CB 1.830 30.567 28.738 -0.001 0.000 1.253 4 Q HN -0.347 7.922 8.270 -0.002 0.000 0.450 5 A N 5.663 128.482 122.820 -0.003 0.000 2.302 5 A HA 0.359 4.684 4.320 0.008 0.000 0.295 5 A C -0.475 177.110 177.584 0.002 0.000 1.235 5 A CA -0.183 51.855 52.037 0.001 0.000 0.876 5 A CB 0.040 19.038 19.000 -0.004 0.000 1.133 5 A HN 0.455 8.601 8.150 -0.008 0.000 0.533 6 T N 2.412 116.975 114.554 0.014 0.000 2.829 6 T HA 0.387 4.733 4.350 -0.005 0.000 0.280 6 T C -1.788 172.915 174.700 0.005 0.000 0.999 6 T CA -3.376 58.729 62.100 0.008 0.000 0.983 6 T CB 1.128 70.008 68.868 0.020 0.000 0.968 6 T HN -0.112 8.143 8.240 0.024 0.000 0.446 7 P HA 0.177 4.598 4.420 0.001 0.000 0.280 7 P C -1.832 175.405 177.300 -0.106 0.000 1.244 7 P CA -0.447 62.623 63.100 -0.050 0.000 0.784 7 P CB 1.456 33.107 31.700 -0.082 0.000 0.913 8 N N 2.005 120.697 118.700 -0.014 0.000 2.621 8 N HA 0.304 5.112 4.740 -0.213 -0.196 0.237 8 N C -1.086 174.475 175.510 0.086 0.000 0.997 8 N CA -1.031 52.023 53.050 0.007 0.000 0.918 8 N CB 1.471 40.115 38.487 0.263 0.000 1.122 8 N HN 0.151 8.564 8.380 0.056 0.000 0.510 9 L N 2.318 123.357 121.223 -0.307 0.000 2.334 9 L HA 0.596 4.851 4.340 -0.141 0.000 0.270 9 L C -2.067 174.421 176.870 -0.637 0.000 1.018 9 L CA -3.787 50.813 54.840 -0.401 0.000 0.811 9 L CB 1.250 42.912 42.059 -0.662 0.000 1.271 9 L HN 0.089 7.951 8.230 -0.613 0.000 0.443 10 P HA 0.489 4.108 4.420 -1.582 -0.148 0.286 10 P C -1.388 175.762 177.300 -0.250 0.000 1.269 10 P CA -1.069 61.461 63.100 -0.951 0.000 0.787 10 P CB 0.513 31.593 31.700 -1.033 0.000 0.920 11 S N 2.859 118.490 115.700 -0.116 0.000 2.557 11 S HA 0.297 4.818 4.470 -0.158 -0.146 0.291 11 S C 0.603 175.170 174.600 -0.056 0.000 1.116 11 S CA -2.426 55.730 58.200 -0.074 0.000 0.992 11 S CB 2.326 65.466 63.200 -0.100 0.000 1.028 11 S HN 0.328 8.538 8.310 -0.167 0.000 0.484 12 R N 6.276 126.718 120.500 -0.098 0.000 2.052 12 R HA -0.057 4.364 4.340 -0.080 -0.129 0.226 12 R C 0.320 176.562 176.300 -0.097 0.000 1.145 12 R CA 2.427 58.474 56.100 -0.090 0.000 0.952 12 R CB 0.555 30.803 30.300 -0.086 0.000 0.847 12 R HN -0.155 8.233 8.270 -0.131 -0.197 0.431 13 D N -2.714 117.652 120.400 -0.057 0.000 2.217 13 D HA 0.057 4.657 4.640 -0.066 0.000 0.243 13 D C -0.053 176.315 176.300 0.114 0.000 1.054 13 D CA -1.583 52.405 54.000 -0.020 0.000 0.838 13 D CB 1.292 42.080 40.800 -0.020 0.000 1.162 13 D HN -0.063 8.272 8.370 -0.059 0.000 0.472 14 F N 4.050 123.954 119.950 -0.078 0.000 2.661 14 F HA 0.028 4.471 4.527 -0.140 0.000 0.298 14 F C 0.530 176.290 175.800 -0.066 0.000 1.137 14 F CA -0.912 57.038 58.000 -0.084 0.000 1.454 14 F CB -0.122 38.857 39.000 -0.036 0.000 1.103 14 F HN 0.444 8.819 8.300 0.124 0.000 0.577 15 D N -0.379 120.087 120.400 0.109 0.000 2.149 15 D HA -0.123 4.538 4.640 0.035 0.000 0.206 15 D C 1.787 178.096 176.300 0.014 0.000 0.967 15 D CA 3.370 57.396 54.000 0.043 0.000 0.848 15 D CB 0.177 40.997 40.800 0.033 0.000 0.998 15 D HN -0.483 8.203 8.370 0.106 -0.253 0.474 16 S N 0.992 116.694 115.700 0.003 0.000 2.353 16 S HA -0.282 4.184 4.470 -0.006 0.000 0.222 16 S C 2.044 176.624 174.600 -0.032 0.000 1.035 16 S CA 3.627 61.817 58.200 -0.017 0.000 1.025 16 S CB -0.049 63.132 63.200 -0.032 0.000 0.902 16 S HN -0.091 8.554 8.310 0.011 -0.329 0.440 17 T N 3.909 118.413 114.554 -0.082 0.000 2.788 17 T HA -0.435 3.844 4.350 -0.118 0.000 0.268 17 T C 1.439 176.109 174.700 -0.051 0.000 1.044 17 T CA 4.861 66.873 62.100 -0.147 0.000 1.139 17 T CB -0.297 68.333 68.868 -0.398 0.000 0.867 17 T HN -0.489 7.710 8.240 -0.068 0.000 0.454 18 A N 1.450 124.229 122.820 -0.068 0.000 1.851 18 A HA -0.258 4.061 4.320 -0.000 0.000 0.216 18 A C 1.638 179.231 177.584 0.016 0.000 1.195 18 A CA 2.798 54.825 52.037 -0.017 0.000 0.622 18 A CB -0.964 18.014 19.000 -0.038 0.000 0.831 18 A HN -0.043 8.065 8.150 -0.069 0.000 0.444 19 A N -1.730 121.094 122.820 0.006 0.000 2.084 19 A HA -0.228 4.256 4.320 -0.015 -0.173 0.221 19 A C 1.567 179.139 177.584 -0.020 0.000 1.161 19 A CA 2.439 54.474 52.037 -0.004 0.000 0.653 19 A CB -0.812 18.188 19.000 0.000 0.000 0.802 19 A HN 0.007 8.158 8.150 0.002 0.000 0.457 20 F N 0.504 120.351 119.950 -0.171 0.000 2.051 20 F HA -0.439 3.940 4.527 -0.246 0.000 0.296 20 F C 1.942 177.525 175.800 -0.362 0.000 1.122 20 F CA 4.403 62.222 58.000 -0.302 0.000 1.201 20 F CB 0.281 39.030 39.000 -0.419 0.000 0.978 20 F HN -0.687 7.517 8.300 0.085 0.146 0.472 21 Y N -2.913 117.252 120.300 -0.225 0.000 2.286 21 Y HA -0.404 3.805 4.550 -0.568 0.000 0.293 21 Y C 2.231 178.010 175.900 -0.202 0.000 1.124 21 Y CA 2.994 60.833 58.100 -0.434 0.000 1.178 21 Y CB -0.277 37.787 38.460 -0.660 0.000 1.010 21 Y HN -0.546 7.749 8.280 0.025 0.000 0.536 22 E N 0.591 120.824 120.200 0.054 0.000 2.132 22 E HA -0.508 4.145 4.350 0.164 -0.205 0.218 22 E C 2.381 179.009 176.600 0.046 0.000 1.058 22 E CA 3.645 60.094 56.400 0.082 0.000 0.882 22 E CB -0.455 29.266 29.700 0.035 0.000 0.774 22 E HN 0.118 8.497 8.360 0.032 0.000 0.467 23 R N -3.229 117.241 120.500 -0.049 0.000 2.159 23 R HA -0.253 4.053 4.340 -0.056 0.000 0.237 23 R C 1.510 177.754 176.300 -0.094 0.000 1.131 23 R CA 1.902 57.951 56.100 -0.085 0.000 0.982 23 R CB -0.303 29.908 30.300 -0.149 0.000 0.868 23 R HN 0.138 8.370 8.270 -0.062 0.000 0.453 24 L N -3.422 117.749 121.223 -0.086 0.000 2.711 24 L HA -0.126 4.085 4.340 -0.216 0.000 0.242 24 L C -0.188 176.718 176.870 0.061 0.000 1.153 24 L CA 0.048 54.841 54.840 -0.078 0.000 0.898 24 L CB -0.623 41.367 42.059 -0.116 0.000 1.044 24 L HN -0.468 7.561 8.230 -0.054 0.168 0.437 25 G N -2.679 106.171 108.800 0.083 0.000 2.149 25 G HA2 -0.429 3.549 3.960 0.030 0.000 0.235 25 G HA3 -0.429 3.511 3.960 -0.033 0.000 0.235 25 G C -1.070 173.870 174.900 0.066 0.000 1.018 25 G CA 0.226 45.351 45.100 0.041 0.000 0.728 25 G HN -0.020 8.219 8.290 0.080 0.099 0.508 26 F N 1.087 121.057 119.950 0.034 0.000 2.335 26 F HA 0.050 4.736 4.527 0.062 -0.121 0.365 26 F C -0.090 175.736 175.800 0.042 0.000 1.122 26 F CA -1.640 56.397 58.000 0.061 0.000 1.151 26 F CB -0.596 38.471 39.000 0.112 0.000 1.282 26 F HN -0.877 7.680 8.300 0.427 0.000 0.513 27 G N 3.859 112.754 108.800 0.158 0.000 2.378 27 G HA2 0.054 4.068 3.960 0.091 0.000 0.255 27 G HA3 0.054 4.059 3.960 0.075 0.000 0.255 27 G C -1.049 173.917 174.900 0.110 0.000 1.270 27 G CA -0.756 44.408 45.100 0.106 0.000 0.876 27 G HN 0.363 8.627 8.290 0.104 0.088 0.521 28 I N 5.903 126.522 120.570 0.082 0.000 2.278 28 I HA -0.028 4.344 4.170 0.069 -0.161 0.300 28 I C 0.964 177.122 176.117 0.069 0.000 1.174 28 I CA 0.384 61.722 61.300 0.062 0.000 1.347 28 I CB -1.333 36.684 38.000 0.029 0.000 1.473 28 I HN 0.378 8.631 8.210 0.072 0.000 0.595 29 V N 3.527 123.503 119.914 0.102 0.000 2.649 29 V HA -0.030 4.151 4.120 0.101 0.000 0.248 29 V C -0.486 175.735 176.094 0.212 0.000 1.054 29 V CA 0.914 63.293 62.300 0.132 0.000 1.073 29 V CB 0.834 32.735 31.823 0.129 0.000 0.699 29 V HN -0.244 8.011 8.190 0.107 0.000 0.463 30 F N 1.688 121.678 119.950 0.066 0.000 2.556 30 F HA 0.250 4.830 4.527 0.089 0.000 0.314 30 F C -2.482 173.358 175.800 0.066 0.000 1.106 30 F CA -0.762 57.295 58.000 0.095 0.000 0.911 30 F CB 3.647 42.748 39.000 0.170 0.000 1.190 30 F HN -0.968 7.468 8.300 0.226 0.000 0.448 31 R N 7.690 127.948 120.500 -0.404 0.000 2.515 31 R HA 0.594 5.141 4.340 -0.032 -0.227 0.278 31 R C -2.053 174.064 176.300 -0.304 0.000 1.107 31 R CA -0.770 55.202 56.100 -0.214 0.000 0.945 31 R CB 2.855 33.099 30.300 -0.094 0.000 1.219 31 R HN 0.210 7.973 8.270 -0.845 0.000 0.434 32 D N 7.203 127.588 120.400 -0.024 0.000 2.482 32 D HA 0.277 4.907 4.640 -0.017 0.000 0.223 32 D C -0.547 175.896 176.300 0.238 0.000 1.262 32 D CA -0.126 53.925 54.000 0.084 0.000 1.125 32 D CB 1.930 42.813 40.800 0.139 0.000 1.196 32 D HN 0.178 8.670 8.370 0.204 0.000 0.594 33 A N -0.834 122.113 122.820 0.212 0.000 1.984 33 A HA 0.011 4.401 4.320 0.116 0.000 0.214 33 A C 0.570 178.259 177.584 0.176 0.000 1.173 33 A CA 1.098 53.227 52.037 0.152 0.000 0.673 33 A CB 0.359 19.397 19.000 0.064 0.000 0.830 33 A HN 0.360 8.637 8.150 0.211 0.000 0.453 34 G N -2.758 106.246 108.800 0.340 0.000 2.459 34 G HA2 -0.034 4.090 3.960 0.273 0.000 0.213 34 G HA3 -0.034 4.155 3.960 0.383 0.000 0.213 34 G C -1.603 173.797 174.900 0.833 0.000 1.155 34 G CA -0.213 45.150 45.100 0.438 0.000 0.811 34 G HN 0.036 9.030 8.290 0.342 -0.499 0.534 35 W N 0.845 122.497 121.300 0.587 0.000 2.736 35 W HA 0.699 5.811 4.660 0.474 -0.168 0.335 35 W C -2.480 174.194 176.519 0.257 0.000 1.059 35 W CA -1.734 55.894 57.345 0.473 0.000 1.226 35 W CB 4.112 33.801 29.460 0.382 0.000 1.416 35 W HN -0.143 8.864 8.180 0.819 -0.336 0.505 36 M N 6.970 126.365 119.600 -0.343 0.000 2.122 36 M HA 0.529 5.125 4.480 -0.137 -0.199 0.269 36 M C -2.568 173.559 176.300 -0.288 0.000 0.954 36 M CA -0.584 54.453 55.300 -0.438 0.000 0.998 36 M CB 3.259 35.146 32.600 -1.188 0.000 1.755 36 M HN 0.430 8.348 8.290 -0.619 0.000 0.459 37 I N 6.821 127.368 120.570 -0.039 0.000 2.301 37 I HA 0.144 4.410 4.170 -0.100 -0.156 0.292 37 I C -1.723 174.426 176.117 0.054 0.000 1.046 37 I CA -0.589 60.715 61.300 0.006 0.000 1.282 37 I CB 0.306 38.390 38.000 0.140 0.000 1.409 37 I HN 0.640 8.930 8.210 0.133 0.000 0.484 38 L N 6.902 128.167 121.223 0.069 0.000 2.280 38 L HA 0.400 4.980 4.340 0.157 -0.146 0.287 38 L C -1.594 175.459 176.870 0.305 0.000 1.023 38 L CA -1.340 53.600 54.840 0.168 0.000 0.819 38 L CB 0.961 43.088 42.059 0.114 0.000 1.212 38 L HN 0.457 8.702 8.230 0.025 0.000 0.420 39 Q N 4.361 124.315 119.800 0.257 0.000 2.303 39 Q HA 0.425 5.058 4.340 0.111 -0.227 0.267 39 Q C -1.750 174.211 176.000 -0.065 0.000 1.011 39 Q CA -1.463 54.405 55.803 0.108 0.000 0.740 39 Q CB 3.885 32.665 28.738 0.069 0.000 1.250 39 Q HN 0.459 8.746 8.270 0.203 0.104 0.458 40 R N 9.810 130.077 120.500 -0.389 0.000 2.565 40 R HA 0.256 4.570 4.340 -0.263 -0.132 0.286 40 R C 0.529 176.700 176.300 -0.215 0.000 1.256 40 R CA -0.853 54.991 56.100 -0.426 0.000 1.238 40 R CB -0.443 29.324 30.300 -0.889 0.000 1.153 40 R HN -0.064 7.949 8.270 -0.429 0.000 0.553 41 G N 8.597 117.332 108.800 -0.109 0.000 3.377 41 G HA2 -0.420 3.517 3.960 -0.039 0.000 0.304 41 G HA3 -0.420 3.505 3.960 -0.059 0.000 0.304 41 G C -0.302 174.572 174.900 -0.043 0.000 1.366 41 G CA 1.373 46.437 45.100 -0.060 0.000 1.020 41 G HN 0.239 8.475 8.290 -0.090 0.000 0.621 42 D N 4.048 124.422 120.400 -0.044 0.000 2.670 42 D HA 0.322 4.952 4.640 -0.016 0.000 0.255 42 D C -0.261 176.017 176.300 -0.036 0.000 1.286 42 D CA -0.604 53.379 54.000 -0.028 0.000 0.830 42 D CB 0.140 40.931 40.800 -0.015 0.000 1.065 42 D HN 0.001 8.337 8.370 -0.056 0.000 0.486 43 L N 1.920 123.097 121.223 -0.078 0.000 2.416 43 L HA 0.007 4.343 4.340 -0.007 0.000 0.243 43 L C -1.426 175.478 176.870 0.057 0.000 1.373 43 L CA -0.695 54.119 54.840 -0.043 0.000 1.227 43 L CB -1.862 40.100 42.059 -0.161 0.000 1.428 43 L HN -0.376 7.675 8.230 -0.123 0.106 0.425 44 M N 3.675 123.294 119.600 0.032 0.000 2.497 44 M HA -0.025 4.605 4.480 0.063 -0.112 0.336 44 M C -1.218 175.068 176.300 -0.024 0.000 1.378 44 M CA -0.448 54.872 55.300 0.032 0.000 1.375 44 M CB -0.404 32.210 32.600 0.023 0.000 1.337 44 M HN -0.233 7.970 8.290 0.008 0.092 0.461 45 L N 7.446 128.644 121.223 -0.043 0.000 2.282 45 L HA 0.196 4.326 4.340 -0.351 0.000 0.287 45 L C -0.825 175.824 176.870 -0.368 0.000 1.075 45 L CA -0.566 54.101 54.840 -0.289 0.000 0.839 45 L CB -0.390 41.450 42.059 -0.365 0.000 1.219 45 L HN 0.840 9.121 8.230 0.085 0.000 0.434 46 E N 3.462 123.390 120.200 -0.453 0.000 2.069 46 E HA 0.234 4.382 4.350 -0.535 -0.120 0.254 46 E C -0.708 175.331 176.600 -0.935 0.000 1.088 46 E CA -1.403 54.635 56.400 -0.604 0.000 1.017 46 E CB -0.259 29.261 29.700 -0.299 0.000 1.226 46 E HN 0.112 8.250 8.360 -0.369 0.000 0.458 47 F N 3.400 122.921 119.950 -0.716 0.000 2.495 47 F HA 0.058 4.526 4.527 -0.399 -0.180 0.365 47 F C 0.161 175.754 175.800 -0.345 0.000 1.090 47 F CA 1.210 58.909 58.000 -0.502 0.000 1.235 47 F CB 0.895 39.651 39.000 -0.407 0.000 1.119 47 F HN 0.235 8.318 8.300 -0.363 0.000 0.562 48 F N 1.104 121.085 119.950 0.053 0.000 2.397 48 F HA 0.866 5.871 4.527 0.465 -0.199 0.331 48 F C -1.077 174.956 175.800 0.389 0.000 1.090 48 F CA -3.700 54.486 58.000 0.311 0.000 1.065 48 F CB 1.675 40.854 39.000 0.298 0.000 1.184 48 F HN 0.778 9.002 8.300 -0.127 0.000 0.499 49 A N 2.116 125.194 122.820 0.429 0.000 2.545 49 A HA -0.067 4.288 4.320 -0.218 -0.165 0.297 49 A C -0.901 176.759 177.584 0.125 0.000 1.340 49 A CA -0.361 51.661 52.037 -0.024 0.000 1.016 49 A CB -0.547 18.263 19.000 -0.316 0.000 1.122 49 A HN 0.256 8.751 8.150 0.575 0.000 0.537 50 H N 8.495 127.532 119.070 -0.054 0.000 2.697 50 H HA 0.268 4.871 4.556 0.078 0.000 0.270 50 H C -1.403 173.886 175.328 -0.064 0.000 1.188 50 H CA -2.837 53.196 56.048 -0.024 0.000 1.322 50 H CB 0.833 30.522 29.762 -0.122 0.000 1.405 50 H HN 0.024 8.213 8.280 0.026 0.106 0.502 51 P HA -0.065 4.356 4.420 0.002 0.000 0.217 51 P C 0.158 177.509 177.300 0.085 0.000 1.151 51 P CA 0.795 63.933 63.100 0.063 0.000 0.828 51 P CB 0.505 32.220 31.700 0.024 0.000 0.788 52 G N 0.638 109.554 108.800 0.194 0.000 3.458 52 G HA2 0.047 4.046 3.960 0.065 0.000 0.256 52 G HA3 0.047 4.107 3.960 0.166 0.000 0.256 52 G C -1.720 173.210 174.900 0.050 0.000 0.938 52 G CA -0.644 44.538 45.100 0.137 0.000 1.890 52 G HN 0.049 8.545 8.290 0.342 0.000 0.639 53 L N 2.016 123.151 121.223 -0.147 0.000 2.341 53 L HA 0.268 4.423 4.340 -0.308 0.000 0.278 53 L C -1.597 175.182 176.870 -0.151 0.000 1.005 53 L CA -0.368 54.288 54.840 -0.308 0.000 0.818 53 L CB 3.447 45.163 42.059 -0.571 0.000 1.259 53 L HN -0.840 7.263 8.230 -0.092 0.072 0.418 54 D N 6.218 126.561 120.400 -0.095 0.000 2.277 54 D HA 0.242 4.830 4.640 -0.086 0.000 0.249 54 D C -0.880 175.331 176.300 -0.148 0.000 1.134 54 D CA -2.794 51.154 54.000 -0.087 0.000 0.863 54 D CB 1.567 42.349 40.800 -0.030 0.000 1.143 54 D HN 0.234 8.562 8.370 -0.071 0.000 0.458 55 P HA -0.074 4.238 4.420 -0.355 -0.105 0.218 55 P C 0.163 177.246 177.300 -0.362 0.000 1.149 55 P CA 1.083 63.899 63.100 -0.474 0.000 0.817 55 P CB 0.500 31.530 31.700 -1.118 0.000 0.785 56 L N -3.409 117.680 121.223 -0.223 0.000 2.044 56 L HA -0.158 4.121 4.340 -0.102 0.000 0.205 56 L C 1.320 178.139 176.870 -0.084 0.000 1.075 56 L CA 1.749 56.528 54.840 -0.102 0.000 0.747 56 L CB -0.353 41.698 42.059 -0.013 0.000 0.903 56 L HN -0.851 7.539 8.230 -0.179 -0.267 0.435 57 A N -1.678 121.112 122.820 -0.051 0.000 2.543 57 A HA 0.099 4.375 4.320 -0.073 0.000 0.258 57 A C -1.070 176.518 177.584 0.008 0.000 1.391 57 A CA -0.329 51.693 52.037 -0.026 0.000 1.066 57 A CB -0.853 18.166 19.000 0.032 0.000 0.972 57 A HN -0.498 7.979 8.150 -0.040 -0.351 0.560 58 S N -0.436 115.243 115.700 -0.035 0.000 2.434 58 S HA 0.057 4.666 4.470 0.232 0.000 0.318 58 S C 0.523 175.124 174.600 0.003 0.000 1.062 58 S CA -1.239 57.011 58.200 0.083 0.000 1.116 58 S CB 0.070 63.318 63.200 0.079 0.000 0.977 58 S HN -0.775 7.375 8.310 -0.086 0.108 0.480 59 W N 4.822 126.035 121.300 -0.145 0.000 2.825 59 W HA -0.089 4.505 4.660 -0.111 0.000 0.243 59 W C 0.103 176.500 176.519 -0.203 0.000 1.293 59 W CA 0.279 57.496 57.345 -0.212 0.000 1.403 59 W CB 0.170 29.447 29.460 -0.305 0.000 1.134 59 W HN 0.086 8.387 8.180 0.201 0.000 0.666 60 F N 0.510 120.575 119.950 0.191 0.000 2.495 60 F HA -0.197 4.416 4.527 0.143 0.000 0.365 60 F C -0.868 174.984 175.800 0.086 0.000 1.090 60 F CA 0.959 59.034 58.000 0.125 0.000 1.235 60 F CB 0.340 39.390 39.000 0.083 0.000 1.119 60 F HN -0.766 7.585 8.300 0.229 0.086 0.562 61 S N 2.518 118.357 115.700 0.232 0.000 2.552 61 S HA 0.219 4.830 4.470 0.139 -0.058 0.272 61 S C -1.621 173.032 174.600 0.088 0.000 1.150 61 S CA -0.960 57.323 58.200 0.139 0.000 0.849 61 S CB 3.440 66.708 63.200 0.114 0.000 1.113 61 S HN -0.020 8.445 8.310 0.257 0.000 0.458 62 C N -1.431 117.903 119.300 0.057 0.000 2.985 62 C HA 0.323 4.791 4.460 0.014 0.000 0.314 62 C C -0.828 174.167 174.990 0.009 0.000 1.215 62 C CA -1.319 57.710 59.018 0.018 0.000 1.414 62 C CB 3.068 30.800 27.740 -0.013 0.000 1.842 62 C HN -0.028 8.247 8.230 0.074 0.000 0.477 63 C N 4.289 123.577 119.300 -0.021 0.000 2.416 63 C HA 0.112 4.747 4.460 -0.032 -0.195 0.355 63 C C 0.043 175.005 174.990 -0.047 0.000 1.211 63 C CA 0.590 59.582 59.018 -0.044 0.000 1.699 63 C CB -0.575 27.113 27.740 -0.086 0.000 2.310 63 C HN 0.467 8.681 8.230 -0.026 0.000 0.539 64 L N 7.603 128.794 121.223 -0.053 0.000 2.433 64 L HA -0.075 4.236 4.340 -0.049 0.000 0.284 64 L C -0.863 175.945 176.870 -0.103 0.000 1.120 64 L CA -0.574 54.216 54.840 -0.085 0.000 0.879 64 L CB -0.514 41.450 42.059 -0.158 0.000 1.232 64 L HN 0.039 8.240 8.230 -0.049 0.000 0.454 65 R N 4.796 125.254 120.500 -0.071 0.000 2.220 65 R HA 0.073 4.540 4.340 -0.048 -0.156 0.340 65 R C -0.667 175.612 176.300 -0.035 0.000 1.076 65 R CA -0.329 55.739 56.100 -0.053 0.000 0.920 65 R CB -0.093 30.175 30.300 -0.053 0.000 1.062 65 R HN 0.122 8.356 8.270 -0.059 0.000 0.469 66 L N 4.644 125.853 121.223 -0.023 0.000 2.322 66 L HA 0.269 4.606 4.340 -0.005 0.000 0.279 66 L C 0.020 176.906 176.870 0.028 0.000 1.036 66 L CA -1.280 53.559 54.840 -0.002 0.000 0.807 66 L CB 2.128 44.184 42.059 -0.005 0.000 1.226 66 L HN 0.495 8.712 8.230 -0.021 0.000 0.433 67 D N 1.270 121.689 120.400 0.032 0.000 2.162 67 D HA -0.214 4.447 4.640 0.035 0.000 0.203 67 D C -0.184 176.144 176.300 0.047 0.000 0.967 67 D CA 2.686 56.708 54.000 0.036 0.000 0.840 67 D CB 0.345 41.160 40.800 0.025 0.000 0.972 67 D HN 0.270 8.658 8.370 0.030 0.000 0.482 68 D N -1.405 119.032 120.400 0.060 0.000 2.381 68 D HA 0.082 4.759 4.640 0.062 0.000 0.235 68 D C 0.524 176.884 176.300 0.100 0.000 1.068 68 D CA -1.513 52.531 54.000 0.072 0.000 0.832 68 D CB 0.554 41.396 40.800 0.070 0.000 1.101 68 D HN -0.604 7.805 8.370 0.066 0.000 0.515 69 L N 7.361 128.638 121.223 0.090 0.000 2.042 69 L HA -0.295 4.109 4.340 0.105 0.000 0.210 69 L C 0.721 177.690 176.870 0.165 0.000 1.076 69 L CA 2.464 57.368 54.840 0.108 0.000 0.749 69 L CB 0.247 42.350 42.059 0.075 0.000 0.893 69 L HN 0.227 8.824 8.230 0.073 -0.323 0.432 70 A N -2.229 120.670 122.820 0.131 0.000 2.019 70 A HA -0.360 4.080 4.320 0.202 0.000 0.219 70 A C 1.686 179.388 177.584 0.196 0.000 1.164 70 A CA 3.047 55.181 52.037 0.161 0.000 0.644 70 A CB -1.173 17.885 19.000 0.096 0.000 0.805 70 A HN -0.161 8.331 8.150 0.100 -0.282 0.449 71 E N -0.589 119.710 120.200 0.166 0.000 2.051 71 E HA -0.366 4.051 4.350 0.111 0.000 0.192 71 E C 1.416 178.128 176.600 0.187 0.000 0.991 71 E CA 2.359 58.847 56.400 0.147 0.000 0.799 71 E CB -0.855 28.911 29.700 0.110 0.000 0.748 71 E HN -0.315 8.363 8.360 0.144 -0.232 0.449 72 F N 0.708 120.717 119.950 0.098 0.000 2.154 72 F HA -0.363 4.217 4.527 0.088 0.000 0.301 72 F C 1.693 177.571 175.800 0.130 0.000 1.087 72 F CA 3.801 61.871 58.000 0.116 0.000 1.274 72 F CB 0.135 39.220 39.000 0.143 0.000 1.009 72 F HN -0.778 7.742 8.300 0.366 0.000 0.485 73 Y N -1.043 119.417 120.300 0.266 0.000 2.263 73 Y HA -0.460 4.192 4.550 0.170 0.000 0.292 73 Y C 1.812 177.751 175.900 0.064 0.000 1.130 73 Y CA 4.394 62.587 58.100 0.156 0.000 1.179 73 Y CB 0.099 38.646 38.460 0.145 0.000 0.998 73 Y HN -0.753 7.831 8.280 0.507 0.000 0.532 74 R N -1.158 119.432 120.500 0.150 0.000 2.112 74 R HA -0.547 3.816 4.340 0.039 0.000 0.242 74 R C 2.149 178.420 176.300 -0.049 0.000 1.137 74 R CA 3.922 60.048 56.100 0.043 0.000 0.944 74 R CB -0.551 29.783 30.300 0.057 0.000 0.857 74 R HN 0.324 8.619 8.270 0.215 0.104 0.435 75 Q N -0.461 119.294 119.800 -0.074 0.000 2.050 75 Q HA -0.289 3.980 4.340 -0.118 0.000 0.202 75 Q C 2.483 178.351 176.000 -0.221 0.000 0.980 75 Q CA 2.951 58.663 55.803 -0.152 0.000 0.840 75 Q CB 0.011 28.637 28.738 -0.186 0.000 0.898 75 Q HN -0.228 8.029 8.270 -0.021 0.000 0.424 76 C N -1.679 117.455 119.300 -0.277 0.000 2.398 76 C HA -0.575 3.694 4.460 -0.319 0.000 0.276 76 C C 1.898 176.731 174.990 -0.262 0.000 1.222 76 C CA 5.006 63.844 59.018 -0.299 0.000 1.746 76 C CB -0.117 27.447 27.740 -0.294 0.000 2.039 76 C HN -0.054 8.021 8.230 -0.259 0.000 0.470 77 K N -3.153 117.084 120.400 -0.272 0.000 2.217 77 K HA -0.196 4.012 4.320 -0.187 0.000 0.202 77 K C 1.890 178.414 176.600 -0.127 0.000 1.051 77 K CA 2.494 58.664 56.287 -0.195 0.000 0.952 77 K CB -0.044 32.343 32.500 -0.187 0.000 0.736 77 K HN -0.713 7.351 8.250 -0.309 0.000 0.453 78 S N -0.939 114.691 115.700 -0.116 0.000 2.357 78 S HA -0.152 4.274 4.470 -0.073 0.000 0.221 78 S C 1.850 176.390 174.600 -0.101 0.000 1.031 78 S CA 2.463 60.608 58.200 -0.091 0.000 0.982 78 S CB 0.545 63.700 63.200 -0.074 0.000 0.853 78 S HN -0.489 7.741 8.310 -0.134 0.000 0.458 79 V N -4.888 114.948 119.914 -0.131 0.000 2.871 79 V HA 0.191 4.247 4.120 -0.107 0.000 0.256 79 V C -0.072 175.939 176.094 -0.138 0.000 1.082 79 V CA 0.476 62.695 62.300 -0.136 0.000 1.105 79 V CB 0.566 32.291 31.823 -0.164 0.000 0.713 79 V HN -0.330 7.770 8.190 -0.150 0.000 0.473 80 G N 0.775 109.488 108.800 -0.144 0.000 2.740 80 G HA2 -0.206 3.696 3.960 -0.096 0.000 0.267 80 G HA3 -0.206 3.697 3.960 -0.095 0.000 0.267 80 G C -1.624 173.201 174.900 -0.125 0.000 0.971 80 G CA -0.465 44.565 45.100 -0.116 0.000 1.288 80 G HN -0.669 7.529 8.290 -0.153 0.000 0.615 81 I N 1.363 121.860 120.570 -0.122 0.000 2.548 81 I HA 0.205 4.384 4.170 0.015 0.000 0.287 81 I C -1.848 174.234 176.117 -0.060 0.000 1.103 81 I CA -0.831 60.431 61.300 -0.062 0.000 1.049 81 I CB 2.056 39.999 38.000 -0.095 0.000 1.232 81 I HN -0.423 7.704 8.210 -0.139 0.000 0.429 82 Q N 5.976 125.761 119.800 -0.024 0.000 2.304 82 Q HA 0.005 4.311 4.340 -0.056 0.000 0.260 82 Q C -0.620 175.346 176.000 -0.055 0.000 0.965 82 Q CA -0.707 55.071 55.803 -0.043 0.000 0.898 82 Q CB 0.932 29.649 28.738 -0.034 0.000 1.196 82 Q HN 0.213 8.490 8.270 0.011 0.000 0.402 83 E N 5.176 125.336 120.200 -0.066 0.000 1.996 83 E HA 0.157 4.635 4.350 -0.102 -0.189 0.280 83 E C -0.607 175.937 176.600 -0.094 0.000 1.092 83 E CA -0.608 55.745 56.400 -0.077 0.000 0.862 83 E CB 0.161 29.844 29.700 -0.028 0.000 1.066 83 E HN 0.260 8.584 8.360 -0.060 0.000 0.396 84 T N 3.779 118.236 114.554 -0.160 0.000 2.932 84 T HA 0.252 4.569 4.350 -0.055 0.000 0.318 84 T C -0.331 174.317 174.700 -0.086 0.000 1.265 84 T CA -1.843 60.202 62.100 -0.093 0.000 1.036 84 T CB 1.483 70.325 68.868 -0.043 0.000 1.209 84 T HN -0.145 7.954 8.240 -0.236 0.000 0.484 85 S N 4.610 120.344 115.700 0.057 0.000 2.336 85 S HA -0.148 4.591 4.470 0.448 0.000 0.214 85 S C 0.658 175.361 174.600 0.172 0.000 1.032 85 S CA 1.249 59.574 58.200 0.207 0.000 1.001 85 S CB -0.028 63.263 63.200 0.152 0.000 0.953 85 S HN 0.315 8.646 8.310 0.034 0.000 0.430 86 S N 0.597 116.350 115.700 0.088 0.000 2.632 86 S HA 0.153 4.673 4.470 0.084 0.000 0.267 86 S C -0.672 173.954 174.600 0.042 0.000 1.276 86 S CA 0.227 58.466 58.200 0.065 0.000 0.998 86 S CB 0.592 63.812 63.200 0.034 0.000 0.953 86 S HN -0.054 8.295 8.310 0.065 0.000 0.547 87 G N 0.555 109.379 108.800 0.041 0.000 2.612 87 G HA2 -0.222 3.669 3.960 -0.116 0.000 0.686 87 G HA3 -0.222 3.693 3.960 -0.076 0.000 0.686 87 G C -3.117 171.817 174.900 0.057 0.000 1.274 87 G CA -0.406 44.674 45.100 -0.032 0.000 0.849 87 G HN 0.085 8.409 8.290 0.055 0.000 0.595 88 Y N -3.737 116.546 120.300 -0.028 0.000 2.479 88 Y HA 0.558 5.084 4.550 -0.040 0.000 0.338 88 Y C -2.103 173.745 175.900 -0.087 0.000 1.055 88 Y CA -3.447 54.620 58.100 -0.056 0.000 1.023 88 Y CB 0.723 39.142 38.460 -0.069 0.000 1.287 88 Y HN -0.129 7.859 8.280 -0.487 0.000 0.447 89 P HA 0.418 4.986 4.420 0.022 -0.135 0.277 89 P C -1.949 175.393 177.300 0.070 0.000 1.240 89 P CA -0.513 62.589 63.100 0.003 0.000 0.798 89 P CB 1.844 33.445 31.700 -0.166 0.000 0.979 90 R N -4.047 116.520 120.500 0.111 0.000 2.752 90 R HA 0.690 5.228 4.340 0.050 -0.168 0.271 90 R C -1.696 174.671 176.300 0.112 0.000 1.026 90 R CA -1.293 54.857 56.100 0.082 0.000 0.901 90 R CB 3.909 34.241 30.300 0.053 0.000 1.243 90 R HN 0.713 9.058 8.270 0.124 0.000 0.463 91 I N -4.585 116.009 120.570 0.039 0.000 2.498 91 I HA 0.808 5.266 4.170 0.201 -0.168 0.290 91 I C -1.543 174.580 176.117 0.009 0.000 1.032 91 I CA -1.724 59.639 61.300 0.104 0.000 1.073 91 I CB 3.053 41.087 38.000 0.058 0.000 1.251 91 I HN 0.196 8.391 8.210 -0.026 0.000 0.426 92 H N 5.262 124.481 119.070 0.248 0.000 2.567 92 H HA 0.425 5.098 4.556 0.194 0.000 0.345 92 H C -0.454 174.994 175.328 0.200 0.000 1.169 92 H CA -0.589 55.581 56.048 0.203 0.000 1.227 92 H CB 3.480 33.315 29.762 0.122 0.000 1.607 92 H HN 0.540 8.914 8.280 0.336 0.107 0.534 93 A N 1.252 124.174 122.820 0.171 0.000 2.272 93 A HA 0.360 4.303 4.320 -0.629 0.000 0.275 93 A C -1.989 175.459 177.584 -0.227 0.000 1.096 93 A CA -2.089 49.831 52.037 -0.195 0.000 0.822 93 A CB -0.760 18.183 19.000 -0.096 0.000 1.088 93 A HN 0.117 8.576 8.150 0.251 -0.158 0.495 94 P HA -0.033 4.327 4.420 -0.098 0.000 0.258 94 P C -1.491 175.756 177.300 -0.089 0.000 1.563 94 P CA 0.279 63.275 63.100 -0.173 0.000 1.241 94 P CB -1.306 30.278 31.700 -0.193 0.000 1.811 95 E N 3.415 123.590 120.200 -0.040 0.000 2.227 95 E HA 0.151 4.477 4.350 -0.040 0.000 0.268 95 E C -0.937 175.641 176.600 -0.036 0.000 0.990 95 E CA -1.901 54.482 56.400 -0.028 0.000 0.856 95 E CB 2.905 32.603 29.700 -0.003 0.000 1.159 95 E HN -0.086 8.207 8.360 -0.024 0.053 0.401 96 L N 1.587 122.777 121.223 -0.056 0.000 2.326 96 L HA 0.137 4.537 4.340 -0.138 -0.143 0.278 96 L C 0.470 177.277 176.870 -0.105 0.000 1.092 96 L CA 0.328 55.107 54.840 -0.101 0.000 0.810 96 L CB 0.607 42.608 42.059 -0.095 0.000 1.153 96 L HN 0.224 8.428 8.230 -0.044 0.000 0.439 97 Q N 1.054 120.737 119.800 -0.196 0.000 2.433 97 Q HA 0.302 4.619 4.340 -0.040 0.000 0.279 97 Q C 0.353 176.238 176.000 -0.192 0.000 1.105 97 Q CA -1.669 54.042 55.803 -0.154 0.000 0.815 97 Q CB 2.187 30.854 28.738 -0.119 0.000 1.403 97 Q HN -0.029 8.062 8.270 -0.299 0.000 0.435 98 E N 4.423 124.611 120.200 -0.021 0.000 2.467 98 E HA -0.017 nan 4.350 nan 0.000 0.321 98 E C -1.102 175.588 176.600 0.151 0.000 1.388 98 E CA 0.400 56.815 56.400 0.026 0.000 1.508 98 E CB -2.078 nan 29.700 nan 0.000 1.250 98 E HN 0.626 9.018 8.360 0.053 0.000 0.500 99 W N -1.131 120.169 121.300 -0.000 0.000 4.317 99 W HA 0.085 4.746 4.660 0.001 0.000 0.165 99 W C -0.084 176.434 176.519 -0.000 0.000 1.029 99 W CA 0.388 57.733 57.345 0.000 0.000 1.599 99 W CB 1.694 31.155 29.460 0.002 0.000 0.562 99 W HN 0.157 8.094 8.180 -0.277 0.077 0.988 100 G N -0.657 107.769 108.800 -0.622 0.000 4.339 100 G HA2 -0.055 3.761 3.960 -0.241 0.000 0.163 100 G HA3 -0.055 3.718 3.960 -0.312 0.000 0.163 100 G C -1.295 173.159 174.900 -0.744 0.000 1.118 100 G CA 1.147 45.930 45.100 -0.529 0.000 1.022 100 G HN -0.352 7.185 8.290 -1.255 0.000 0.337 101 G N 0.574 108.589 108.800 -1.308 0.000 2.887 101 G HA2 0.225 3.926 3.960 -0.432 0.000 0.210 101 G HA3 0.225 3.901 3.960 -0.473 0.000 0.210 101 G C -1.883 172.661 174.900 -0.592 0.000 1.964 101 G CA -0.378 44.301 45.100 -0.702 0.000 0.738 101 G HN -0.308 6.381 8.290 -2.669 0.000 0.790 102 T N 1.406 115.784 114.554 -0.294 0.000 2.923 102 T HA 0.696 5.115 4.350 -0.114 -0.138 0.311 102 T C -2.377 172.421 174.700 0.163 0.000 1.183 102 T CA -1.124 60.938 62.100 -0.063 0.000 1.020 102 T CB 1.864 70.697 68.868 -0.058 0.000 1.165 102 T HN -0.177 7.953 8.240 -0.184 0.000 0.482 103 M N 7.023 126.715 119.600 0.154 0.000 2.271 103 M HA 0.722 5.510 4.480 0.178 -0.201 0.285 103 M C -2.386 173.975 176.300 0.102 0.000 1.059 103 M CA -0.792 54.618 55.300 0.184 0.000 0.940 103 M CB 4.566 37.341 32.600 0.291 0.000 1.636 103 M HN 0.449 8.784 8.290 0.075 0.000 0.460 104 A N 3.997 126.868 122.820 0.085 0.000 2.242 104 A HA 0.642 5.200 4.320 0.089 -0.184 0.304 104 A C -2.085 175.591 177.584 0.153 0.000 1.100 104 A CA -2.126 49.974 52.037 0.104 0.000 0.860 104 A CB 2.778 21.833 19.000 0.093 0.000 1.168 104 A HN 0.679 8.883 8.150 0.090 0.000 0.503 105 A N -1.621 121.331 122.820 0.219 0.000 2.411 105 A HA 0.567 5.144 4.320 0.170 -0.154 0.285 105 A C -2.133 175.614 177.584 0.271 0.000 1.129 105 A CA -1.273 50.893 52.037 0.216 0.000 0.736 105 A CB 2.404 21.513 19.000 0.182 0.000 1.186 105 A HN 0.093 8.402 8.150 0.266 0.000 0.445 106 L N 5.988 127.367 121.223 0.260 0.000 2.331 106 L HA 0.449 5.106 4.340 0.289 -0.143 0.278 106 L C -1.805 175.210 176.870 0.242 0.000 1.106 106 L CA -0.533 54.480 54.840 0.290 0.000 0.824 106 L CB 2.148 44.431 42.059 0.372 0.000 1.142 106 L HN 0.367 8.729 8.230 0.220 0.000 0.443 107 V N 7.229 127.271 119.914 0.213 0.000 2.350 107 V HA 0.466 4.901 4.120 0.136 -0.233 0.285 107 V C -1.122 175.011 176.094 0.067 0.000 1.014 107 V CA -1.738 60.648 62.300 0.144 0.000 0.831 107 V CB 1.854 33.760 31.823 0.137 0.000 1.000 107 V HN 0.784 9.110 8.190 0.227 0.000 0.433 108 D N 8.199 128.584 120.400 -0.026 0.000 2.447 108 D HA 0.209 4.409 4.640 -0.733 0.000 0.265 108 D C -0.626 175.421 176.300 -0.421 0.000 1.250 108 D CA -1.793 51.958 54.000 -0.414 0.000 1.046 108 D CB -0.899 39.739 40.800 -0.270 0.000 1.095 108 D HN -0.417 7.989 8.370 0.060 0.000 0.555 109 P HA -0.169 4.251 4.420 0.000 0.000 0.217 109 P C 0.204 177.367 177.300 -0.228 0.000 1.148 109 P CA 2.508 65.453 63.100 -0.259 0.000 0.828 109 P CB 0.026 31.532 31.700 -0.323 0.000 0.783 110 D N -3.562 116.688 120.400 -0.249 0.000 2.325 110 D HA 0.057 4.539 4.640 -0.263 0.000 0.234 110 D C -0.106 176.059 176.300 -0.225 0.000 1.122 110 D CA 0.506 54.368 54.000 -0.230 0.000 0.850 110 D CB -0.411 40.289 40.800 -0.168 0.000 0.921 110 D HN -0.491 7.877 8.370 -0.257 -0.152 0.513 111 G N -2.249 106.379 108.800 -0.287 0.000 2.153 111 G HA2 -0.502 3.314 3.960 -0.239 0.000 0.252 111 G HA3 -0.502 3.505 3.960 -0.221 -0.180 0.252 111 G C -0.488 174.393 174.900 -0.032 0.000 0.994 111 G CA 0.588 45.566 45.100 -0.203 0.000 0.698 111 G HN -0.386 7.641 8.290 -0.295 0.087 0.521 112 T N 2.864 117.434 114.554 0.027 0.000 2.723 112 T HA -0.058 4.527 4.350 0.151 -0.145 0.297 112 T C -0.579 174.203 174.700 0.137 0.000 0.925 112 T CA 0.288 62.463 62.100 0.124 0.000 1.030 112 T CB 0.799 69.776 68.868 0.181 0.000 0.905 112 T HN -0.508 7.906 8.240 -0.019 -0.186 0.502 113 L N 9.706 131.002 121.223 0.121 0.000 2.395 113 L HA 0.142 4.702 4.340 0.121 -0.147 0.268 113 L C -1.627 175.316 176.870 0.122 0.000 1.223 113 L CA -0.736 54.171 54.840 0.111 0.000 1.093 113 L CB -0.312 41.788 42.059 0.069 0.000 1.349 113 L HN 0.093 8.397 8.230 0.124 0.000 0.427 114 L N 7.112 128.429 121.223 0.157 0.000 2.342 114 L HA 0.064 4.661 4.340 0.108 -0.192 0.285 114 L C -0.562 176.372 176.870 0.108 0.000 1.095 114 L CA -0.442 54.484 54.840 0.144 0.000 0.843 114 L CB -0.453 41.739 42.059 0.222 0.000 1.201 114 L HN 0.321 8.629 8.230 0.188 0.035 0.445 115 R N 4.943 125.481 120.500 0.063 0.000 2.248 115 R HA 0.068 4.574 4.340 0.075 -0.121 0.337 115 R C -0.429 175.876 176.300 0.008 0.000 1.085 115 R CA -0.704 55.424 56.100 0.046 0.000 0.934 115 R CB -0.049 30.266 30.300 0.025 0.000 1.034 115 R HN 0.136 8.437 8.270 0.051 0.000 0.465 116 L N 6.557 127.788 121.223 0.014 0.000 2.401 116 L HA 0.118 4.539 4.340 -0.140 -0.165 0.283 116 L C -0.688 176.190 176.870 0.013 0.000 1.151 116 L CA -0.522 54.285 54.840 -0.054 0.000 0.942 116 L CB -0.988 41.036 42.059 -0.058 0.000 1.283 116 L HN 0.606 8.775 8.230 0.063 0.099 0.442 117 I N 3.950 124.523 120.570 0.005 0.000 2.428 117 I HA 0.064 4.479 4.170 0.188 -0.132 0.289 117 I C -0.994 175.181 176.117 0.097 0.000 1.019 117 I CA -0.522 60.829 61.300 0.084 0.000 1.351 117 I CB 1.841 39.824 38.000 -0.028 0.000 1.412 117 I HN 0.365 8.547 8.210 -0.046 0.000 0.513 118 Q N 7.470 127.374 119.800 0.174 0.000 2.297 118 Q HA -0.132 4.263 4.340 0.092 0.000 0.267 118 Q C -0.477 175.626 176.000 0.173 0.000 1.006 118 Q CA -0.058 55.829 55.803 0.141 0.000 0.896 118 Q CB 0.350 29.160 28.738 0.119 0.000 1.186 118 Q HN -0.280 8.147 8.270 0.261 0.000 0.392 119 N N 6.705 125.466 118.700 0.103 0.000 2.453 119 N HA -0.047 4.757 4.740 0.106 0.000 0.253 119 N C 0.284 175.853 175.510 0.099 0.000 1.252 119 N CA 0.648 53.754 53.050 0.093 0.000 0.917 119 N CB 0.836 39.352 38.487 0.049 0.000 1.117 119 N HN 0.143 8.567 8.380 0.074 0.000 0.442 120 E N 3.623 123.883 120.200 0.101 0.000 2.127 120 E HA 0.141 4.546 4.350 0.092 0.000 0.262 120 E C 0.070 176.704 176.600 0.056 0.000 1.144 120 E CA -0.506 55.950 56.400 0.093 0.000 1.144 120 E CB -1.940 27.834 29.700 0.124 0.000 1.297 120 E HN 0.485 8.911 8.360 0.109 0.000 0.469 121 L N 1.412 122.661 121.223 0.043 0.000 2.187 121 L HA -0.296 4.062 4.340 0.030 0.000 0.213 121 L C 1.332 178.216 176.870 0.024 0.000 1.100 121 L CA 2.539 57.397 54.840 0.030 0.000 0.765 121 L CB -1.196 40.879 42.059 0.026 0.000 0.904 121 L HN -0.452 7.737 8.230 0.049 0.070 0.437 122 L N -1.933 119.303 121.223 0.021 0.000 2.042 122 L HA -0.297 4.051 4.340 0.013 0.000 0.210 122 L C 2.699 179.581 176.870 0.019 0.000 1.076 122 L CA 2.926 57.776 54.840 0.016 0.000 0.749 122 L CB -0.689 41.376 42.059 0.010 0.000 0.893 122 L HN -0.314 7.890 8.230 0.024 0.040 0.432 123 A N -1.614 121.222 122.820 0.026 0.000 1.871 123 A HA 0.006 4.340 4.320 0.022 0.000 0.211 123 A C 1.900 179.499 177.584 0.026 0.000 1.207 123 A CA 2.244 54.297 52.037 0.028 0.000 0.620 123 A CB -0.465 18.558 19.000 0.037 0.000 0.860 123 A HN -0.146 8.023 8.150 0.032 0.000 0.450 124 G N -1.934 106.884 108.800 0.030 0.000 2.443 124 G HA2 -0.233 3.741 3.960 0.023 0.000 0.219 124 G HA3 -0.233 3.744 3.960 0.028 0.000 0.219 124 G C 0.442 175.353 174.900 0.019 0.000 1.131 124 G CA 1.292 46.407 45.100 0.025 0.000 0.775 124 G HN 0.084 8.396 8.290 0.037 0.000 0.547 125 I N 0.309 120.891 120.570 0.019 0.000 2.726 125 I HA -0.010 4.168 4.170 0.013 0.000 0.243 125 I C 0.587 176.712 176.117 0.013 0.000 1.082 125 I CA 0.798 62.107 61.300 0.015 0.000 1.447 125 I CB 0.695 38.704 38.000 0.015 0.000 1.250 125 I HN -0.493 7.730 8.210 0.021 0.000 0.453 126 S N 0.000 115.708 115.700 0.013 0.000 2.498 126 S HA 0.000 4.476 4.470 0.010 0.000 0.327 126 S CA 0.000 58.206 58.200 0.011 0.000 1.107 126 S CB 0.000 63.206 63.200 0.010 0.000 0.593 126 S HN 0.000 8.319 8.310 0.014 0.000 0.517