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 1eo1_10_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIASSGT DLGSEVSRFF GRAPYFMIVE MKKGNIESSE VIENPSASAS DATA SEQUENCE GGAGIRTAQI IANNGVKAVI ASSPGPNAFE VLNELGIKIY RATGTSVEEN DATA SEQUENCE LKLFTEGNLE EIRSPGSGRG RRRR 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 4.505 4.480 0.041 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.691 32.600 0.152 0.000 1.302 2 K N 2.741 123.100 120.400 -0.069 0.000 2.201 2 K HA 0.258 4.535 4.320 -0.072 0.000 0.278 2 K C -0.845 175.630 176.600 -0.209 0.000 1.027 2 K CA -1.384 54.846 56.287 -0.095 0.000 0.909 2 K CB 0.692 33.162 32.500 -0.051 0.000 1.062 2 K HN 0.526 8.809 8.250 -0.052 -0.064 0.465 3 I N 3.404 123.842 120.570 -0.220 0.000 2.307 3 I HA 0.115 4.081 4.170 -0.531 -0.115 0.287 3 I C -0.909 175.096 176.117 -0.187 0.000 1.054 3 I CA -2.191 58.906 61.300 -0.338 0.000 1.218 3 I CB -1.468 36.336 38.000 -0.327 0.000 1.398 3 I HN 0.223 8.345 8.210 -0.145 0.000 0.475 4 A N 9.029 131.762 122.820 -0.145 0.000 2.654 4 A HA 0.715 5.294 4.320 0.038 -0.236 0.345 4 A C -1.509 175.994 177.584 -0.134 0.000 1.368 4 A CA -1.977 50.075 52.037 0.025 0.000 0.895 4 A CB 0.993 20.145 19.000 0.254 0.000 1.143 4 A HN 0.698 8.724 8.150 -0.207 0.000 0.490 5 I N 3.924 124.315 120.570 -0.298 0.000 2.353 5 I HA 0.335 4.416 4.170 -0.413 -0.159 0.293 5 I C -1.784 173.882 176.117 -0.752 0.000 0.992 5 I CA -2.163 58.878 61.300 -0.432 0.000 1.268 5 I CB 3.710 41.548 38.000 -0.269 0.000 1.387 5 I HN -0.118 7.958 8.210 -0.224 0.000 0.478 6 A N 8.934 131.207 122.820 -0.912 0.000 2.492 6 A HA -0.083 3.260 4.320 -1.629 0.000 0.236 6 A C -1.318 176.045 177.584 -0.368 0.000 1.078 6 A CA 1.097 52.604 52.037 -0.884 0.000 0.773 6 A CB 0.322 19.112 19.000 -0.350 0.000 1.023 6 A HN 0.091 7.812 8.150 -0.715 0.000 0.504 7 S N -0.105 115.498 115.700 -0.163 0.000 2.672 7 S HA 0.179 4.567 4.470 -0.057 0.048 0.271 7 S C -1.587 173.085 174.600 0.120 0.000 1.171 7 S CA -0.508 57.670 58.200 -0.036 0.000 0.817 7 S CB 3.472 66.635 63.200 -0.063 0.000 1.150 7 S HN -0.545 7.703 8.310 -0.104 0.000 0.478 8 S N -0.590 115.147 115.700 0.063 0.000 2.855 8 S HA 0.238 4.965 4.470 0.428 0.000 0.249 8 S C -0.915 173.511 174.600 -0.291 0.000 1.033 8 S CA -0.539 57.759 58.200 0.163 0.000 1.038 8 S CB 0.651 63.913 63.200 0.104 0.000 0.960 8 S HN 0.181 8.468 8.310 -0.037 0.000 0.548 9 G N -0.080 108.215 108.800 -0.841 0.000 2.373 9 G HA2 -0.066 1.625 3.960 -3.782 0.000 0.250 9 G HA3 -0.066 3.262 3.960 -1.053 0.000 0.250 9 G C -2.501 172.006 174.900 -0.655 0.000 1.304 9 G CA 0.086 44.222 45.100 -1.606 0.000 0.948 9 G HN -0.693 7.335 8.290 -0.336 0.061 0.474 10 T N -1.632 112.673 114.554 -0.416 0.000 2.912 10 T HA 0.078 4.334 4.350 -0.156 0.000 0.326 10 T C -0.888 173.730 174.700 -0.137 0.000 1.080 10 T CA -1.481 60.505 62.100 -0.191 0.000 1.000 10 T CB 0.823 69.623 68.868 -0.113 0.000 1.008 10 T HN -0.122 7.860 8.240 -0.430 0.000 0.473 11 D N 6.594 126.927 120.400 -0.112 0.000 3.364 11 D HA -0.505 4.092 4.640 -0.072 0.000 0.237 11 D C -0.221 176.028 176.300 -0.084 0.000 1.750 11 D CA 2.525 56.476 54.000 -0.080 0.000 1.121 11 D CB -0.060 40.706 40.800 -0.058 0.000 0.767 11 D HN 0.250 8.551 8.370 -0.114 0.000 0.926 12 L N -2.588 118.598 121.223 -0.060 0.000 4.429 12 L HA -0.347 3.969 4.340 -0.040 0.000 0.422 12 L C -0.744 176.095 176.870 -0.052 0.000 1.149 12 L CA 1.111 55.920 54.840 -0.052 0.000 0.972 12 L CB -0.452 41.571 42.059 -0.060 0.000 2.059 12 L HN 0.291 8.491 8.230 -0.050 0.000 0.870 13 G N -5.727 103.041 108.800 -0.053 0.000 2.157 13 G HA2 -0.347 3.591 3.960 -0.037 0.000 0.118 13 G HA3 -0.347 3.589 3.960 -0.040 0.000 0.118 13 G C -0.114 174.753 174.900 -0.057 0.000 1.032 13 G CA -0.311 44.762 45.100 -0.046 0.000 0.697 13 G HN -0.010 8.192 8.290 -0.055 0.055 0.495 14 S N 2.194 117.851 115.700 -0.072 0.000 3.455 14 S HA -0.134 4.282 4.470 -0.090 0.000 0.288 14 S C 0.010 174.573 174.600 -0.060 0.000 1.231 14 S CA 0.371 58.522 58.200 -0.083 0.000 1.031 14 S CB -0.657 62.480 63.200 -0.104 0.000 1.570 14 S HN -0.105 8.075 8.310 -0.072 0.087 0.519 15 E N 3.892 124.064 120.200 -0.047 0.000 2.379 15 E HA -0.033 4.446 4.350 -0.040 -0.153 0.209 15 E C -0.380 176.194 176.600 -0.044 0.000 1.284 15 E CA -0.844 55.532 56.400 -0.040 0.000 1.333 15 E CB -1.718 27.962 29.700 -0.032 0.000 1.307 15 E HN 0.016 8.329 8.360 -0.042 0.021 0.441 16 V N -3.501 116.379 119.914 -0.057 0.000 2.666 16 V HA -0.565 3.651 4.120 -0.099 -0.155 0.147 16 V C -0.836 175.231 176.094 -0.045 0.000 0.450 16 V CA 0.742 62.999 62.300 -0.072 0.000 1.232 16 V CB -1.183 30.598 31.823 -0.070 0.000 1.437 16 V HN -0.109 7.929 8.190 -0.063 0.115 1.056 17 S N -4.140 111.550 115.700 -0.016 0.000 3.849 17 S HA -0.357 4.140 4.470 0.045 0.000 0.654 17 S C -0.774 173.824 174.600 -0.004 0.000 1.808 17 S CA 1.060 59.279 58.200 0.031 0.000 1.951 17 S CB 0.954 64.208 63.200 0.091 0.000 0.330 17 S HN -0.556 7.673 8.310 -0.024 0.067 1.627 18 R N 0.706 121.200 120.500 -0.010 0.000 2.535 18 R HA 0.181 4.410 4.340 -0.185 0.000 0.323 18 R C -1.242 174.782 176.300 -0.459 0.000 0.979 18 R CA 0.214 56.182 56.100 -0.220 0.000 1.120 18 R CB 0.735 30.870 30.300 -0.274 0.000 1.306 18 R HN 0.296 8.615 8.270 0.080 0.000 0.540 19 F N -2.977 117.043 119.950 0.116 0.000 2.664 19 F HA 0.069 4.687 4.527 0.151 0.000 0.317 19 F C -1.663 174.299 175.800 0.270 0.000 1.108 19 F CA -1.491 56.602 58.000 0.156 0.000 0.957 19 F CB 3.610 42.677 39.000 0.112 0.000 1.365 19 F HN -0.808 7.547 8.300 0.185 0.056 0.475 20 F N 2.993 123.156 119.950 0.356 0.000 2.691 20 F HA 0.189 4.887 4.527 0.285 0.000 0.371 20 F C -1.848 174.097 175.800 0.243 0.000 1.159 20 F CA -1.528 56.640 58.000 0.280 0.000 1.174 20 F CB 0.231 39.383 39.000 0.255 0.000 1.419 20 F HN 0.217 8.885 8.300 0.612 0.000 0.514 21 G N 5.459 114.349 108.800 0.150 0.000 4.205 21 G HA2 -0.135 3.663 3.960 -0.269 0.000 0.200 21 G HA3 -0.135 3.681 3.960 -0.239 0.000 0.200 21 G C -0.511 174.390 174.900 0.001 0.000 1.190 21 G CA 0.938 45.957 45.100 -0.135 0.000 0.861 21 G HN -0.179 8.349 8.290 0.396 0.000 0.326 22 R N -0.450 120.066 120.500 0.027 0.000 2.254 22 R HA 0.024 4.354 4.340 -0.016 0.000 0.195 22 R C -0.733 175.620 176.300 0.087 0.000 0.957 22 R CA -0.348 55.758 56.100 0.010 0.000 1.024 22 R CB 0.534 30.795 30.300 -0.064 0.000 0.952 22 R HN -0.073 8.221 8.270 0.040 0.000 0.484 23 A N 0.990 123.923 122.820 0.188 0.000 2.526 23 A HA -0.044 4.394 4.320 0.196 0.000 0.267 23 A C -1.007 176.694 177.584 0.194 0.000 1.095 23 A CA -1.027 51.145 52.037 0.226 0.000 0.775 23 A CB -0.213 18.965 19.000 0.297 0.000 1.036 23 A HN -0.341 7.948 8.150 0.232 0.000 0.510 24 P HA 0.095 4.634 4.420 -0.032 -0.139 0.220 24 P C -2.174 174.937 177.300 -0.316 0.000 1.778 24 P CA -0.116 62.917 63.100 -0.111 0.000 0.912 24 P CB -1.954 29.611 31.700 -0.226 0.000 1.861 25 Y N -1.164 119.236 120.300 0.167 0.000 2.643 25 Y HA 0.007 4.723 4.550 0.114 -0.098 0.290 25 Y C -2.119 173.861 175.900 0.132 0.000 1.064 25 Y CA -0.722 57.451 58.100 0.122 0.000 1.205 25 Y CB 0.444 38.943 38.460 0.065 0.000 1.130 25 Y HN -0.416 7.941 8.280 0.275 0.088 0.593 26 F N 2.379 122.433 119.950 0.174 0.000 2.438 26 F HA 0.039 4.641 4.527 0.124 0.000 0.356 26 F C -1.588 174.269 175.800 0.094 0.000 1.099 26 F CA 0.359 58.432 58.000 0.122 0.000 1.185 26 F CB 2.170 41.229 39.000 0.097 0.000 1.115 26 F HN 0.140 8.694 8.300 0.422 0.000 0.526 27 M N 6.422 126.013 119.600 -0.016 0.000 2.129 27 M HA 0.226 4.753 4.480 0.079 0.000 0.348 27 M C -1.648 174.672 176.300 0.033 0.000 1.116 27 M CA -0.122 55.189 55.300 0.017 0.000 1.022 27 M CB 1.939 34.504 32.600 -0.059 0.000 1.599 27 M HN 0.254 8.364 8.290 -0.299 0.000 0.449 28 I N 5.160 125.773 120.570 0.071 0.000 2.465 28 I HA 0.755 5.180 4.170 0.029 -0.237 0.291 28 I C -2.829 173.295 176.117 0.010 0.000 1.014 28 I CA -2.233 59.098 61.300 0.052 0.000 1.093 28 I CB 3.999 42.054 38.000 0.091 0.000 1.267 28 I HN 0.375 8.633 8.210 0.081 0.000 0.431 29 V N 7.941 127.842 119.914 -0.022 0.000 2.686 29 V HA 0.724 5.000 4.120 -0.007 -0.160 0.306 29 V C -2.895 173.182 176.094 -0.029 0.000 1.065 29 V CA -2.561 59.726 62.300 -0.022 0.000 0.894 29 V CB 3.471 35.275 31.823 -0.031 0.000 1.004 29 V HN 0.324 8.488 8.190 -0.044 0.000 0.424 30 E N 8.410 128.602 120.200 -0.014 0.000 2.191 30 E HA 0.333 4.671 4.350 -0.020 0.000 0.278 30 E C -1.813 174.785 176.600 -0.004 0.000 0.972 30 E CA -1.693 54.700 56.400 -0.011 0.000 0.804 30 E CB 3.225 32.923 29.700 -0.003 0.000 1.110 30 E HN 0.077 8.433 8.360 -0.007 0.000 0.394 31 M N 1.748 121.349 119.600 0.002 0.000 2.572 31 M HA 0.464 4.948 4.480 0.007 0.000 0.299 31 M C -1.417 174.891 176.300 0.015 0.000 1.205 31 M CA -0.737 54.569 55.300 0.010 0.000 0.876 31 M CB 3.803 36.414 32.600 0.019 0.000 1.728 31 M HN 0.340 8.631 8.290 0.001 0.000 0.458 32 K N 2.046 122.453 120.400 0.013 0.000 2.118 32 K HA -0.044 4.283 4.320 0.013 0.000 0.214 32 K C 0.695 177.304 176.600 0.015 0.000 1.023 32 K CA 1.981 58.275 56.287 0.012 0.000 0.948 32 K CB 0.364 32.869 32.500 0.009 0.000 0.851 32 K HN 0.508 8.765 8.250 0.011 0.000 0.455 33 K N -1.886 118.521 120.400 0.012 0.000 2.230 33 K HA 0.122 4.448 4.320 0.011 0.000 0.219 33 K C 0.312 176.918 176.600 0.011 0.000 1.033 33 K CA 0.568 56.861 56.287 0.010 0.000 0.937 33 K CB 1.030 33.533 32.500 0.005 0.000 1.018 33 K HN 0.166 8.422 8.250 0.010 0.000 0.463 34 G N -2.863 105.942 108.800 0.009 0.000 4.658 34 G HA2 0.190 4.159 3.960 0.014 0.000 0.279 34 G HA3 0.190 4.153 3.960 0.003 0.000 0.279 34 G C -1.643 173.263 174.900 0.009 0.000 0.997 34 G CA -0.063 45.042 45.100 0.009 0.000 0.765 34 G HN -0.261 8.033 8.290 0.007 0.000 0.442 35 N N 0.605 119.311 118.700 0.009 0.000 2.607 35 N HA 0.217 4.960 4.740 0.006 0.000 0.271 35 N C -0.996 174.519 175.510 0.007 0.000 1.142 35 N CA -0.571 52.483 53.050 0.007 0.000 0.810 35 N CB 1.375 39.864 38.487 0.004 0.000 1.306 35 N HN -0.337 8.049 8.380 0.010 0.000 0.536 36 I N -1.197 119.377 120.570 0.007 0.000 2.821 36 I HA -0.167 4.005 4.170 0.005 0.000 0.294 36 I C 0.092 176.210 176.117 0.002 0.000 1.210 36 I CA 1.210 62.512 61.300 0.004 0.000 1.430 36 I CB -0.382 37.618 38.000 -0.001 0.000 1.356 36 I HN 0.328 8.543 8.210 0.008 0.000 0.563 37 E N 6.303 126.504 120.200 0.002 0.000 2.526 37 E HA 0.088 4.440 4.350 0.002 0.000 0.208 37 E C -0.659 175.942 176.600 0.002 0.000 0.997 37 E CA -0.282 56.120 56.400 0.002 0.000 0.961 37 E CB 0.811 30.513 29.700 0.003 0.000 1.030 37 E HN 0.161 8.522 8.360 0.002 0.000 0.483 38 S N 0.749 116.450 115.700 0.001 0.000 2.653 38 S HA 0.252 4.724 4.470 0.004 0.000 0.268 38 S C -1.749 172.852 174.600 0.001 0.000 1.153 38 S CA -0.197 58.005 58.200 0.003 0.000 1.036 38 S CB 1.836 65.039 63.200 0.004 0.000 1.103 38 S HN -0.646 7.613 8.310 -0.000 0.051 0.466 39 S N 5.788 121.489 115.700 0.002 0.000 2.667 39 S HA 0.338 4.806 4.470 -0.002 0.000 0.304 39 S C -0.406 174.201 174.600 0.010 0.000 1.135 39 S CA -0.747 57.454 58.200 0.001 0.000 1.125 39 S CB 1.266 64.462 63.200 -0.006 0.000 0.996 39 S HN 0.158 8.470 8.310 0.003 0.000 0.474 40 E N 6.914 127.125 120.200 0.020 0.000 2.222 40 E HA 0.293 4.661 4.350 0.030 0.000 0.267 40 E C -1.961 174.670 176.600 0.053 0.000 0.963 40 E CA -1.450 54.971 56.400 0.034 0.000 0.837 40 E CB 2.792 32.513 29.700 0.036 0.000 1.183 40 E HN 0.181 8.552 8.360 0.018 0.000 0.403 41 V N 0.906 120.863 119.914 0.072 0.000 2.483 41 V HA 0.441 4.751 4.120 0.120 -0.118 0.297 41 V C -0.731 175.450 176.094 0.144 0.000 1.027 41 V CA -1.366 61.004 62.300 0.116 0.000 0.855 41 V CB 0.967 32.859 31.823 0.114 0.000 0.995 41 V HN 0.222 8.451 8.190 0.066 0.000 0.424 42 I N 8.214 128.883 120.570 0.165 0.000 2.493 42 I HA 0.245 4.474 4.170 0.099 0.000 0.298 42 I C -1.074 175.118 176.117 0.126 0.000 0.998 42 I CA -1.540 59.835 61.300 0.126 0.000 1.137 42 I CB 2.979 41.037 38.000 0.097 0.000 1.310 42 I HN 0.577 8.902 8.210 0.192 0.000 0.445 43 E N 5.103 125.319 120.200 0.025 0.000 2.318 43 E HA -0.060 4.240 4.350 -0.211 -0.077 0.265 43 E C -1.443 175.114 176.600 -0.071 0.000 1.069 43 E CA -0.195 56.126 56.400 -0.132 0.000 0.893 43 E CB 1.576 31.130 29.700 -0.245 0.000 1.076 43 E HN 0.116 8.490 8.360 0.023 0.000 0.414 44 N N 1.026 119.670 118.700 -0.093 0.000 2.564 44 N HA 0.315 5.033 4.740 -0.038 0.000 0.248 44 N C -1.942 173.528 175.510 -0.066 0.000 0.986 44 N CA -3.052 49.973 53.050 -0.042 0.000 0.921 44 N CB 1.040 39.542 38.487 0.025 0.000 1.136 44 N HN 0.292 8.420 8.380 -0.177 0.145 0.509 45 P HA 0.237 4.617 4.420 -0.067 0.000 0.307 45 P C -1.063 176.208 177.300 -0.049 0.000 1.306 45 P CA -0.675 62.390 63.100 -0.059 0.000 0.742 45 P CB 1.111 32.781 31.700 -0.050 0.000 1.349 46 S N -3.673 112.000 115.700 -0.044 0.000 3.581 46 S HA -0.275 4.171 4.470 -0.040 0.000 0.354 46 S C 0.564 175.136 174.600 -0.047 0.000 1.059 46 S CA 0.615 58.789 58.200 -0.043 0.000 1.060 46 S CB -0.467 62.707 63.200 -0.045 0.000 0.908 46 S HN 0.033 8.318 8.310 -0.042 0.000 0.475 47 A N -1.519 121.274 122.820 -0.045 0.000 1.840 47 A HA -0.133 4.159 4.320 -0.047 0.000 0.214 47 A C -0.844 176.709 177.584 -0.051 0.000 1.198 47 A CA 2.202 54.212 52.037 -0.045 0.000 0.608 47 A CB 0.372 19.350 19.000 -0.037 0.000 0.839 47 A HN -0.175 7.935 8.150 -0.044 0.014 0.443 48 S N -2.741 112.932 115.700 -0.044 0.000 2.060 48 S HA 0.310 4.749 4.470 -0.053 0.000 0.156 48 S C -1.026 173.551 174.600 -0.038 0.000 1.690 48 S CA -0.567 57.606 58.200 -0.045 0.000 1.238 48 S CB -0.247 62.928 63.200 -0.042 0.000 1.150 48 S HN -0.213 8.074 8.310 -0.039 0.000 0.437 49 A N 4.796 127.593 122.820 -0.038 0.000 1.663 49 A HA 0.159 4.461 4.320 -0.029 0.000 0.152 49 A C 0.692 178.256 177.584 -0.033 0.000 1.634 49 A CA 0.576 52.594 52.037 -0.033 0.000 1.780 49 A CB 0.068 19.050 19.000 -0.030 0.000 1.649 49 A HN -0.008 8.116 8.150 -0.043 0.000 1.147 50 S N 1.514 117.194 115.700 -0.034 0.000 2.387 50 S HA -0.229 4.223 4.470 -0.030 0.000 0.230 50 S C 0.720 175.298 174.600 -0.037 0.000 1.035 50 S CA 2.068 60.248 58.200 -0.034 0.000 1.014 50 S CB 0.085 63.264 63.200 -0.035 0.000 0.836 50 S HN 0.355 8.644 8.310 -0.035 0.000 0.466 51 G N -1.201 107.573 108.800 -0.044 0.000 2.325 51 G HA2 -0.073 3.860 3.960 -0.045 0.000 0.295 51 G HA3 -0.073 3.859 3.960 -0.047 0.000 0.295 51 G C -2.134 172.730 174.900 -0.059 0.000 1.274 51 G CA -0.336 44.735 45.100 -0.048 0.000 0.857 51 G HN -0.554 7.699 8.290 -0.046 0.010 0.499 52 G N -0.654 108.106 108.800 -0.066 0.000 3.058 52 G HA2 0.203 4.111 3.960 -0.086 0.000 0.316 52 G HA3 0.203 4.110 3.960 -0.088 0.000 0.316 52 G C -0.984 173.861 174.900 -0.092 0.000 0.951 52 G CA -0.605 44.445 45.100 -0.084 0.000 1.535 52 G HN 0.036 8.289 8.290 -0.061 0.000 0.500 53 A N 4.117 126.882 122.820 -0.091 0.000 2.409 53 A HA 0.219 4.480 4.320 -0.099 0.000 0.267 53 A C -1.351 176.151 177.584 -0.138 0.000 1.127 53 A CA -0.011 51.964 52.037 -0.103 0.000 0.795 53 A CB 0.897 19.842 19.000 -0.091 0.000 1.061 53 A HN -0.594 7.506 8.150 -0.083 0.000 0.502 54 G N 1.160 109.860 108.800 -0.167 0.000 2.675 54 G HA2 0.228 4.022 3.960 -0.278 0.000 0.202 54 G HA3 0.228 4.052 3.960 -0.227 0.000 0.202 54 G C 0.981 175.690 174.900 -0.319 0.000 1.252 54 G CA 0.418 45.367 45.100 -0.251 0.000 0.627 54 G HN 0.195 8.397 8.290 -0.146 0.000 0.921 55 I N 0.578 121.014 120.570 -0.224 0.000 2.928 55 I HA -0.208 3.820 4.170 -0.237 0.000 0.266 55 I C 1.351 177.389 176.117 -0.133 0.000 1.234 55 I CA -0.230 60.958 61.300 -0.187 0.000 1.483 55 I CB -1.193 36.732 38.000 -0.126 0.000 1.097 55 I HN 0.240 8.343 8.210 -0.177 0.000 0.455 56 R N -1.295 119.129 120.500 -0.126 0.000 2.236 56 R HA -0.175 4.125 4.340 -0.067 0.000 0.208 56 R C 1.155 177.396 176.300 -0.098 0.000 1.036 56 R CA 2.376 58.422 56.100 -0.091 0.000 1.001 56 R CB -0.449 29.802 30.300 -0.081 0.000 0.896 56 R HN -0.035 8.110 8.270 -0.139 0.042 0.464 57 T N 0.155 114.622 114.554 -0.144 0.000 2.995 57 T HA -0.225 4.048 4.350 -0.128 0.000 0.269 57 T C 0.522 175.177 174.700 -0.076 0.000 1.091 57 T CA 3.142 65.156 62.100 -0.144 0.000 1.128 57 T CB -0.121 68.622 68.868 -0.209 0.000 0.891 57 T HN -0.639 7.324 8.240 -0.192 0.162 0.492 58 A N 0.222 123.028 122.820 -0.022 0.000 1.940 58 A HA -0.234 4.211 4.320 0.208 0.000 0.219 58 A C 1.991 179.599 177.584 0.040 0.000 1.176 58 A CA 3.136 55.233 52.037 0.099 0.000 0.631 58 A CB -0.769 18.308 19.000 0.129 0.000 0.814 58 A HN -0.554 7.416 8.150 -0.080 0.133 0.446 59 Q N -3.459 116.342 119.800 0.001 0.000 2.297 59 Q HA -0.239 4.107 4.340 0.010 0.000 0.204 59 Q C 2.090 178.076 176.000 -0.024 0.000 0.962 59 Q CA 2.422 58.222 55.803 -0.006 0.000 0.879 59 Q CB -0.298 28.431 28.738 -0.015 0.000 0.947 59 Q HN -0.459 7.789 8.270 -0.017 0.012 0.462 60 I N -0.680 119.860 120.570 -0.050 0.000 2.235 60 I HA -0.315 3.822 4.170 -0.056 0.000 0.241 60 I C 1.984 178.053 176.117 -0.080 0.000 1.085 60 I CA 0.900 62.157 61.300 -0.073 0.000 1.378 60 I CB -0.737 37.198 38.000 -0.109 0.000 1.076 60 I HN -0.474 7.538 8.210 -0.057 0.165 0.415 61 I N -3.822 116.682 120.570 -0.110 0.000 2.493 61 I HA -0.396 3.704 4.170 -0.117 0.000 0.254 61 I C 1.378 177.482 176.117 -0.021 0.000 1.160 61 I CA 3.384 64.623 61.300 -0.101 0.000 1.445 61 I CB -1.183 36.730 38.000 -0.145 0.000 1.086 61 I HN -0.337 7.800 8.210 -0.122 0.000 0.433 62 A N -0.909 121.912 122.820 0.001 0.000 1.969 62 A HA -0.292 4.046 4.320 0.030 0.000 0.218 62 A C 2.181 179.769 177.584 0.007 0.000 1.169 62 A CA 2.778 54.827 52.037 0.020 0.000 0.635 62 A CB -0.562 18.457 19.000 0.032 0.000 0.810 62 A HN -0.101 8.022 8.150 -0.001 0.026 0.445 63 N N -2.738 115.959 118.700 -0.006 0.000 2.494 63 N HA -0.130 4.610 4.740 -0.000 0.000 0.182 63 N C 0.490 175.996 175.510 -0.008 0.000 1.076 63 N CA 1.984 55.030 53.050 -0.006 0.000 0.908 63 N CB 0.025 38.505 38.487 -0.013 0.000 0.967 63 N HN -0.414 7.845 8.380 -0.014 0.113 0.449 64 N N -2.111 116.582 118.700 -0.011 0.000 2.463 64 N HA 0.030 4.766 4.740 -0.007 0.000 0.181 64 N C -0.047 175.463 175.510 -0.000 0.000 1.078 64 N CA -0.084 52.961 53.050 -0.007 0.000 0.902 64 N CB 0.535 39.016 38.487 -0.011 0.000 0.970 64 N HN -0.550 7.624 8.380 -0.015 0.197 0.451 65 G N -3.311 105.490 108.800 0.002 0.000 2.176 65 G HA2 -0.287 3.678 3.960 0.008 0.000 0.232 65 G HA3 -0.287 3.675 3.960 0.004 0.000 0.232 65 G C -0.531 174.370 174.900 0.001 0.000 0.986 65 G CA -0.233 44.870 45.100 0.005 0.000 0.643 65 G HN -0.624 7.510 8.290 0.003 0.158 0.522 66 V N -0.774 119.141 119.914 0.001 0.000 2.568 66 V HA -0.280 3.823 4.120 -0.028 0.000 0.270 66 V C -0.749 175.334 176.094 -0.018 0.000 0.963 66 V CA 1.033 63.327 62.300 -0.011 0.000 1.161 66 V CB -1.496 30.336 31.823 0.015 0.000 0.969 66 V HN -0.801 7.330 8.190 0.005 0.062 0.464 67 K N 4.626 125.006 120.400 -0.033 0.000 2.432 67 K HA -0.133 4.195 4.320 0.014 0.000 0.196 67 K C -0.656 175.917 176.600 -0.045 0.000 1.038 67 K CA 1.125 57.406 56.287 -0.010 0.000 0.986 67 K CB 0.397 32.905 32.500 0.013 0.000 0.782 67 K HN 0.029 8.319 8.250 -0.043 -0.066 0.485 68 A N -2.511 120.207 122.820 -0.170 0.000 2.381 68 A HA 0.588 4.953 4.320 -0.186 -0.157 0.299 68 A C -2.653 174.746 177.584 -0.309 0.000 1.049 68 A CA -1.017 50.802 52.037 -0.363 0.000 0.715 68 A CB 3.198 21.556 19.000 -1.069 0.000 1.222 68 A HN -0.397 7.597 8.150 -0.164 0.058 0.428 69 V N 4.538 124.346 119.914 -0.177 0.000 2.483 69 V HA 0.357 4.563 4.120 -0.108 -0.151 0.297 69 V C -1.999 174.021 176.094 -0.123 0.000 1.027 69 V CA -1.591 60.647 62.300 -0.103 0.000 0.855 69 V CB 3.513 35.347 31.823 0.018 0.000 0.995 69 V HN 0.330 8.461 8.190 -0.098 0.000 0.424 70 I N 7.199 127.654 120.570 -0.190 0.000 2.310 70 I HA 0.237 4.560 4.170 -0.006 -0.157 0.287 70 I C -1.707 174.252 176.117 -0.264 0.000 1.073 70 I CA -0.968 60.247 61.300 -0.141 0.000 1.216 70 I CB -0.281 37.637 38.000 -0.137 0.000 1.415 70 I HN -0.016 7.953 8.210 -0.223 0.108 0.480 71 A N 7.155 129.813 122.820 -0.271 0.000 2.486 71 A HA 0.513 4.593 4.320 -0.401 0.000 0.289 71 A C -2.005 175.592 177.584 0.022 0.000 1.176 71 A CA -1.056 50.740 52.037 -0.401 0.000 0.757 71 A CB 3.674 21.851 19.000 -1.371 0.000 1.337 71 A HN 0.403 8.450 8.150 -0.171 0.000 0.423 72 S N -1.490 114.340 115.700 0.216 0.000 2.977 72 S HA 0.175 4.860 4.470 0.359 0.000 0.250 72 S C -1.172 173.672 174.600 0.406 0.000 1.005 72 S CA -0.470 57.915 58.200 0.309 0.000 1.081 72 S CB -0.110 63.172 63.200 0.137 0.000 1.018 72 S HN 0.223 8.685 8.310 0.253 0.000 0.539 73 S N 2.419 118.458 115.700 0.566 0.000 2.542 73 S HA -0.058 4.619 4.470 0.345 0.000 0.287 73 S C -0.414 174.268 174.600 0.137 0.000 1.315 73 S CA -0.421 57.969 58.200 0.317 0.000 1.037 73 S CB 0.805 64.090 63.200 0.141 0.000 0.822 73 S HN -0.158 8.632 8.310 0.800 0.000 0.513 74 P HA 0.087 4.564 4.420 0.095 0.000 0.216 74 P C -0.019 177.271 177.300 -0.017 0.000 1.156 74 P CA 0.260 63.401 63.100 0.068 0.000 0.855 74 P CB 0.516 32.276 31.700 0.100 0.000 0.786 75 G N -0.264 108.488 108.800 -0.079 0.000 2.415 75 G HA2 0.314 4.234 3.960 -0.066 0.000 0.269 75 G HA3 0.314 4.211 3.960 -0.105 0.000 0.269 75 G C -1.619 173.120 174.900 -0.269 0.000 1.209 75 G CA -1.923 43.106 45.100 -0.118 0.000 0.835 75 G HN -0.506 7.744 8.290 -0.068 0.000 0.534 76 P HA -0.024 4.111 4.420 -0.476 0.000 0.245 76 P C 0.609 177.806 177.300 -0.172 0.000 1.212 76 P CA 0.267 63.239 63.100 -0.213 0.000 0.774 76 P CB 0.499 32.210 31.700 0.018 0.000 0.999 77 N N -0.877 117.732 118.700 -0.151 0.000 2.223 77 N HA -0.301 4.417 4.740 -0.036 0.000 0.185 77 N C 1.097 176.558 175.510 -0.082 0.000 1.016 77 N CA 3.234 56.234 53.050 -0.083 0.000 0.863 77 N CB -0.276 38.166 38.487 -0.075 0.000 0.983 77 N HN 0.164 8.365 8.380 -0.156 0.085 0.429 78 A N -0.471 122.239 122.820 -0.183 0.000 1.854 78 A HA -0.208 4.110 4.320 -0.003 0.000 0.214 78 A C 1.354 179.014 177.584 0.127 0.000 1.192 78 A CA 2.982 54.980 52.037 -0.065 0.000 0.611 78 A CB -0.399 18.544 19.000 -0.095 0.000 0.832 78 A HN -0.746 7.200 8.150 -0.308 0.019 0.442 79 F N -4.009 116.020 119.950 0.131 0.000 2.287 79 F HA -0.339 4.263 4.527 0.125 0.000 0.301 79 F C 2.253 178.101 175.800 0.080 0.000 1.069 79 F CA 1.108 59.173 58.000 0.109 0.000 1.372 79 F CB -1.548 37.507 39.000 0.090 0.000 1.056 79 F HN 0.103 7.994 8.300 -0.682 0.000 0.523 80 E N -0.927 119.399 120.200 0.210 0.000 2.107 80 E HA -0.242 4.191 4.350 0.139 0.000 0.191 80 E C 2.421 179.087 176.600 0.110 0.000 0.982 80 E CA 2.299 58.778 56.400 0.131 0.000 0.809 80 E CB -0.381 29.364 29.700 0.075 0.000 0.756 80 E HN -0.535 7.760 8.360 0.136 0.146 0.459 81 V N 0.181 120.159 119.914 0.106 0.000 2.488 81 V HA -0.384 3.776 4.120 0.066 0.000 0.246 81 V C 1.944 178.103 176.094 0.108 0.000 1.046 81 V CA 3.645 65.997 62.300 0.086 0.000 1.053 81 V CB 0.000 31.864 31.823 0.068 0.000 0.679 81 V HN -0.364 7.790 8.190 0.106 0.100 0.458 82 L N -1.054 120.263 121.223 0.157 0.000 2.083 82 L HA -0.397 4.022 4.340 0.132 0.000 0.209 82 L C 1.590 178.532 176.870 0.119 0.000 1.083 82 L CA 3.958 58.891 54.840 0.155 0.000 0.752 82 L CB -0.490 41.699 42.059 0.216 0.000 0.899 82 L HN -0.038 8.310 8.230 0.198 0.000 0.433 83 N N -2.431 116.342 118.700 0.121 0.000 2.396 83 N HA -0.279 4.512 4.740 0.085 0.000 0.180 83 N C 1.363 176.915 175.510 0.071 0.000 1.028 83 N CA 2.517 55.621 53.050 0.091 0.000 0.893 83 N CB 0.232 38.774 38.487 0.091 0.000 0.967 83 N HN -0.610 7.846 8.380 0.146 0.011 0.440 84 E N -1.031 119.211 120.200 0.070 0.000 2.158 84 E HA -0.206 4.172 4.350 0.047 0.000 0.191 84 E C 1.083 177.711 176.600 0.047 0.000 0.982 84 E CA 2.129 58.560 56.400 0.052 0.000 0.823 84 E CB -0.161 29.567 29.700 0.048 0.000 0.766 84 E HN -0.844 7.415 8.360 0.081 0.150 0.468 85 L N -2.450 118.805 121.223 0.054 0.000 2.313 85 L HA -0.085 4.278 4.340 0.038 0.000 0.214 85 L C 0.619 177.516 176.870 0.045 0.000 1.119 85 L CA 1.066 55.933 54.840 0.046 0.000 0.809 85 L CB 0.898 42.987 42.059 0.050 0.000 0.933 85 L HN -0.449 7.820 8.230 0.065 0.000 0.449 86 G N -2.808 106.023 108.800 0.053 0.000 2.131 86 G HA2 -0.395 3.595 3.960 0.051 0.000 0.201 86 G HA3 -0.395 3.590 3.960 0.043 0.000 0.201 86 G C -1.141 173.793 174.900 0.057 0.000 1.000 86 G CA -0.101 45.029 45.100 0.050 0.000 0.680 86 G HN -0.679 7.519 8.290 0.060 0.128 0.514 87 I N -0.932 119.677 120.570 0.066 0.000 2.664 87 I HA 0.017 4.223 4.170 0.061 0.000 0.308 87 I C -1.078 175.091 176.117 0.088 0.000 0.984 87 I CA -0.924 60.418 61.300 0.069 0.000 1.213 87 I CB 1.362 39.403 38.000 0.069 0.000 1.379 87 I HN -0.350 7.903 8.210 0.071 0.000 0.501 88 K N 2.702 123.161 120.400 0.098 0.000 2.227 88 K HA 0.172 4.577 4.320 0.142 0.000 0.280 88 K C -1.018 175.676 176.600 0.157 0.000 1.041 88 K CA -1.580 54.798 56.287 0.152 0.000 0.905 88 K CB 0.203 32.840 32.500 0.227 0.000 1.068 88 K HN -0.157 8.140 8.250 0.078 0.000 0.470 89 I N 2.907 123.565 120.570 0.147 0.000 2.566 89 I HA 0.119 4.337 4.170 0.080 0.000 0.303 89 I C -1.527 174.687 176.117 0.161 0.000 0.983 89 I CA -0.283 61.061 61.300 0.074 0.000 1.235 89 I CB 2.077 40.034 38.000 -0.071 0.000 1.386 89 I HN -0.059 8.224 8.210 0.122 0.000 0.494 90 Y N 3.264 123.454 120.300 -0.183 0.000 2.492 90 Y HA 0.426 5.042 4.550 -0.109 -0.131 0.346 90 Y C -1.939 173.830 175.900 -0.217 0.000 0.997 90 Y CA -1.291 56.725 58.100 -0.140 0.000 1.025 90 Y CB 5.094 43.530 38.460 -0.040 0.000 1.263 90 Y HN 0.455 8.748 8.280 0.021 0.000 0.454 91 R N 3.776 124.148 120.500 -0.214 0.000 2.254 91 R HA 0.526 4.961 4.340 -0.150 -0.185 0.318 91 R C -0.875 175.399 176.300 -0.044 0.000 1.031 91 R CA -2.353 53.656 56.100 -0.152 0.000 0.905 91 R CB 1.484 31.680 30.300 -0.173 0.000 1.050 91 R HN -0.242 7.699 8.270 -0.370 0.107 0.456 92 A N 6.568 129.379 122.820 -0.015 0.000 2.354 92 A HA 0.265 4.588 4.320 0.006 0.000 0.281 92 A C 0.383 177.961 177.584 -0.010 0.000 1.174 92 A CA -0.756 51.276 52.037 -0.009 0.000 0.828 92 A CB 0.485 19.468 19.000 -0.029 0.000 1.099 92 A HN -0.028 8.119 8.150 -0.004 0.000 0.516 93 T N 2.499 117.048 114.554 -0.009 0.000 2.951 93 T HA -0.183 4.158 4.350 -0.016 0.000 0.268 93 T C 0.415 175.103 174.700 -0.019 0.000 1.073 93 T CA 0.890 62.982 62.100 -0.014 0.000 1.134 93 T CB 0.183 69.045 68.868 -0.010 0.000 0.884 93 T HN 0.305 8.546 8.240 0.002 0.000 0.479 94 G N 1.845 110.631 108.800 -0.023 0.000 2.842 94 G HA2 -0.226 3.711 3.960 -0.038 0.000 0.242 94 G HA3 -0.226 3.712 3.960 -0.036 0.000 0.242 94 G C -0.796 174.088 174.900 -0.027 0.000 1.135 94 G CA 0.009 45.090 45.100 -0.032 0.000 1.048 94 G HN -0.099 8.156 8.290 -0.020 0.023 0.530 95 T N -4.612 109.927 114.554 -0.025 0.000 3.388 95 T HA 0.077 4.414 4.350 -0.021 0.000 0.254 95 T C -0.422 174.262 174.700 -0.026 0.000 1.002 95 T CA -0.414 61.673 62.100 -0.021 0.000 1.164 95 T CB 1.732 70.591 68.868 -0.014 0.000 1.184 95 T HN -0.140 8.085 8.240 -0.026 0.000 0.399 96 S N 0.662 116.345 115.700 -0.028 0.000 2.586 96 S HA 0.341 4.968 4.470 -0.041 -0.182 0.277 96 S C -0.442 174.133 174.600 -0.042 0.000 1.131 96 S CA -0.456 57.722 58.200 -0.035 0.000 0.848 96 S CB 2.285 65.467 63.200 -0.029 0.000 1.091 96 S HN -0.462 7.833 8.310 -0.025 0.000 0.453 97 V N 2.009 121.890 119.914 -0.056 0.000 2.548 97 V HA -0.237 3.837 4.120 -0.077 0.000 0.249 97 V C 0.878 176.941 176.094 -0.052 0.000 1.055 97 V CA 3.932 66.190 62.300 -0.069 0.000 1.065 97 V CB 0.079 31.851 31.823 -0.085 0.000 0.681 97 V HN 0.370 8.525 8.190 -0.058 0.000 0.462 98 E N 0.964 121.139 120.200 -0.042 0.000 2.028 98 E HA -0.441 3.890 4.350 -0.032 0.000 0.191 98 E C 1.545 178.134 176.600 -0.018 0.000 0.988 98 E CA 3.285 59.667 56.400 -0.030 0.000 0.799 98 E CB -0.844 28.840 29.700 -0.027 0.000 0.755 98 E HN -0.163 8.171 8.360 -0.044 0.000 0.447 99 E N -1.418 118.773 120.200 -0.015 0.000 2.058 99 E HA -0.320 4.030 4.350 -0.001 0.000 0.194 99 E C 2.259 178.864 176.600 0.009 0.000 0.997 99 E CA 3.120 59.519 56.400 -0.003 0.000 0.801 99 E CB -0.336 29.362 29.700 -0.004 0.000 0.746 99 E HN 0.030 8.378 8.360 -0.020 0.000 0.450 100 N N -0.456 118.246 118.700 0.003 0.000 2.223 100 N HA -0.304 4.469 4.740 0.055 0.000 0.185 100 N C 2.257 177.780 175.510 0.022 0.000 1.016 100 N CA 3.235 56.298 53.050 0.023 0.000 0.863 100 N CB 0.132 38.616 38.487 -0.005 0.000 0.983 100 N HN -0.495 7.878 8.380 -0.011 0.000 0.429 101 L N 0.951 122.170 121.223 -0.007 0.000 1.976 101 L HA -0.263 4.054 4.340 -0.039 0.000 0.209 101 L C 1.067 177.960 176.870 0.038 0.000 1.071 101 L CA 3.504 58.339 54.840 -0.009 0.000 0.746 101 L CB -0.209 41.835 42.059 -0.025 0.000 0.890 101 L HN -0.236 7.851 8.230 -0.018 0.132 0.432 102 K N -2.421 117.997 120.400 0.029 0.000 2.439 102 K HA -0.197 4.146 4.320 0.038 0.000 0.197 102 K C 2.499 179.126 176.600 0.045 0.000 1.041 102 K CA 1.878 58.185 56.287 0.034 0.000 0.970 102 K CB -0.629 31.881 32.500 0.016 0.000 0.773 102 K HN -0.674 7.585 8.250 0.014 0.000 0.479 103 L N -0.001 121.260 121.223 0.064 0.000 2.068 103 L HA -0.280 4.089 4.340 0.048 0.000 0.204 103 L C 1.119 178.055 176.870 0.110 0.000 1.076 103 L CA 3.342 58.229 54.840 0.078 0.000 0.753 103 L CB 0.235 42.350 42.059 0.094 0.000 0.910 103 L HN -0.326 7.761 8.230 0.059 0.179 0.439 104 F N -1.494 118.431 119.950 -0.042 0.000 2.367 104 F HA -0.091 4.423 4.527 -0.021 0.000 0.298 104 F C 1.867 177.600 175.800 -0.111 0.000 1.094 104 F CA 2.109 60.026 58.000 -0.139 0.000 1.409 104 F CB 0.458 39.199 39.000 -0.431 0.000 1.064 104 F HN -0.170 8.260 8.300 0.217 0.000 0.528 105 T N 0.783 115.422 114.554 0.142 0.000 2.833 105 T HA -0.217 4.214 4.350 0.135 0.000 0.269 105 T C 0.458 175.106 174.700 -0.087 0.000 1.054 105 T CA 3.835 65.971 62.100 0.059 0.000 1.135 105 T CB -0.123 68.788 68.868 0.072 0.000 0.869 105 T HN -0.581 7.743 8.240 0.183 0.025 0.466 106 E N -3.251 116.899 120.200 -0.084 0.000 2.476 106 E HA 0.133 4.433 4.350 -0.084 0.000 0.196 106 E C -0.084 176.441 176.600 -0.124 0.000 1.029 106 E CA -0.649 55.699 56.400 -0.086 0.000 0.896 106 E CB 0.448 30.123 29.700 -0.040 0.000 1.012 106 E HN -0.586 7.731 8.360 -0.044 0.016 0.475 107 G N 0.479 109.150 108.800 -0.216 0.000 2.372 107 G HA2 -0.338 3.483 3.960 -0.232 0.000 0.297 107 G HA3 -0.338 3.506 3.960 -0.193 0.000 0.297 107 G C -0.234 174.630 174.900 -0.061 0.000 1.005 107 G CA 0.870 45.859 45.100 -0.186 0.000 1.173 107 G HN -0.350 7.540 8.290 -0.304 0.217 0.511 108 N N -0.449 118.245 118.700 -0.010 0.000 2.290 108 N HA -0.134 4.596 4.740 -0.017 0.000 0.179 108 N C -0.202 175.309 175.510 0.002 0.000 1.016 108 N CA 1.586 54.637 53.050 0.001 0.000 0.871 108 N CB 1.493 39.991 38.487 0.019 0.000 0.987 108 N HN -0.039 8.347 8.380 0.009 0.000 0.431 109 L N -3.530 117.712 121.223 0.032 0.000 2.827 109 L HA -0.033 4.253 4.340 -0.090 0.000 0.315 109 L C -2.042 174.742 176.870 -0.144 0.000 0.769 109 L CA 0.948 55.755 54.840 -0.054 0.000 1.120 109 L CB 0.459 42.489 42.059 -0.049 0.000 1.712 109 L HN -0.685 7.614 8.230 0.116 0.000 0.343 110 E N -3.097 116.954 120.200 -0.248 0.000 2.791 110 E HA -0.376 3.794 4.350 -0.300 0.000 0.271 110 E C -1.344 174.532 176.600 -1.208 0.000 1.044 110 E CA 1.181 57.332 56.400 -0.414 0.000 0.814 110 E CB -0.688 28.957 29.700 -0.091 0.000 1.400 110 E HN 0.103 8.354 8.360 -0.181 0.000 0.423 111 E N -1.152 118.436 120.200 -1.019 0.000 2.266 111 E HA 0.063 3.053 4.350 -2.266 0.000 0.277 111 E C -1.045 175.240 176.600 -0.526 0.000 1.018 111 E CA -0.626 55.112 56.400 -1.103 0.000 0.840 111 E CB 1.579 31.023 29.700 -0.428 0.000 1.082 111 E HN -0.320 7.672 8.360 -0.573 0.024 0.395 112 I N 4.324 124.689 120.570 -0.341 0.000 2.685 112 I HA 0.222 4.280 4.170 -0.187 0.000 0.289 112 I C -1.860 174.202 176.117 -0.092 0.000 1.292 112 I CA -0.966 60.200 61.300 -0.224 0.000 1.050 112 I CB 3.671 41.451 38.000 -0.366 0.000 1.301 112 I HN 0.228 8.293 8.210 -0.240 0.000 0.425 113 R N 2.334 122.808 120.500 -0.042 0.000 2.549 113 R HA 0.255 4.617 4.340 0.037 0.000 0.344 113 R C -0.969 175.351 176.300 0.033 0.000 0.979 113 R CA -1.031 55.080 56.100 0.018 0.000 1.140 113 R CB 1.121 31.440 30.300 0.032 0.000 1.377 113 R HN 0.404 8.642 8.270 -0.053 0.000 0.541 114 S N -0.568 115.148 115.700 0.026 0.000 3.436 114 S HA -0.188 4.318 4.470 0.061 0.000 0.393 114 S C -1.301 173.328 174.600 0.048 0.000 0.914 114 S CA 0.328 58.565 58.200 0.062 0.000 1.317 114 S CB -0.198 63.071 63.200 0.115 0.000 0.920 114 S HN 0.043 8.346 8.310 -0.011 0.000 0.564 115 P HA 0.062 4.499 4.420 0.028 0.000 0.216 115 P C -0.064 177.252 177.300 0.027 0.000 1.156 115 P CA 0.693 63.808 63.100 0.026 0.000 0.855 115 P CB 0.859 32.568 31.700 0.014 0.000 0.786 116 G N -0.337 108.479 108.800 0.027 0.000 2.455 116 G HA2 0.123 4.101 3.960 0.030 0.000 0.298 116 G HA3 0.123 4.095 3.960 0.021 0.000 0.298 116 G C -0.644 174.272 174.900 0.027 0.000 1.349 116 G CA -0.051 45.065 45.100 0.026 0.000 1.220 116 G HN -0.440 7.866 8.290 0.025 0.000 0.598 117 S N 1.303 117.023 115.700 0.033 0.000 2.583 117 S HA 0.066 4.554 4.470 0.031 0.000 0.239 117 S C 0.428 175.043 174.600 0.026 0.000 0.966 117 S CA 0.076 58.296 58.200 0.033 0.000 0.973 117 S CB 0.369 63.595 63.200 0.045 0.000 0.794 117 S HN 0.148 8.479 8.310 0.035 0.000 0.463 118 G N 1.364 110.176 108.800 0.021 0.000 2.351 118 G HA2 0.106 4.077 3.960 0.018 0.000 0.287 118 G HA3 0.106 4.076 3.960 0.016 0.000 0.287 118 G C -0.093 174.815 174.900 0.014 0.000 1.159 118 G CA -0.493 44.618 45.100 0.017 0.000 0.929 118 G HN -0.201 8.015 8.290 0.021 0.088 0.435 119 R N 2.699 123.207 120.500 0.013 0.000 2.211 119 R HA -0.258 4.089 4.340 0.011 0.000 0.240 119 R C 0.562 176.868 176.300 0.009 0.000 1.144 119 R CA 0.996 57.103 56.100 0.011 0.000 0.992 119 R CB 0.166 30.472 30.300 0.010 0.000 0.869 119 R HN 0.443 8.721 8.270 0.014 0.000 0.462 120 G N -2.272 106.533 108.800 0.009 0.000 2.302 120 G HA2 -0.114 3.851 3.960 0.008 0.000 0.264 120 G HA3 -0.114 3.850 3.960 0.006 0.000 0.264 120 G C -1.643 173.262 174.900 0.007 0.000 1.335 120 G CA -0.618 44.487 45.100 0.007 0.000 0.982 120 G HN -0.525 7.720 8.290 0.010 0.051 0.473 121 R N -1.076 119.428 120.500 0.006 0.000 2.950 121 R HA 0.372 4.715 4.340 0.006 0.000 0.253 121 R C -0.361 175.943 176.300 0.005 0.000 1.168 121 R CA -1.093 55.011 56.100 0.006 0.000 1.014 121 R CB 1.290 31.593 30.300 0.006 0.000 1.228 121 R HN 0.096 8.369 8.270 0.006 0.000 0.487 122 R N -0.203 120.300 120.500 0.005 0.000 2.254 122 R HA 0.064 4.406 4.340 0.004 0.000 0.193 122 R C 0.767 177.070 176.300 0.004 0.000 0.929 122 R CA 0.333 56.436 56.100 0.004 0.000 1.038 122 R CB 0.781 31.083 30.300 0.004 0.000 1.009 122 R HN 0.311 8.584 8.270 0.005 0.000 0.512 123 R N 2.174 122.676 120.500 0.004 0.000 2.853 123 R HA -0.049 4.292 4.340 0.003 0.000 0.238 123 R C -0.099 176.203 176.300 0.003 0.000 1.538 123 R CA 0.019 56.121 56.100 0.003 0.000 1.166 123 R CB -1.004 29.298 30.300 0.004 0.000 1.201 123 R HN -0.084 8.189 8.270 0.004 0.000 0.606 124 R N 0.000 120.502 120.500 0.003 0.000 2.786 124 R HA 0.000 4.342 4.340 0.003 0.000 0.208 124 R CA 0.000 56.102 56.100 0.003 0.000 0.921 124 R CB 0.000 30.301 30.300 0.002 0.000 0.687 124 R HN 0.000 8.249 8.270 0.003 0.022 0.535