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 2k0r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALDANDLLP PEKAFVPELA VADDGVNVRF RIADGYYMYQ AKIVGKTNPA DATA SEQUENCE DLLGQPSFSK GEEKEDEFFG RQTVYHHEAQ VAFPYAKAVG EPYKLVLTYQ DATA SEQUENCE GSAEAGVCYP PVDTEFDIFG NGTYHPQT 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 4.477 4.480 -0.006 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 A N 0.143 122.957 122.820 -0.010 0.000 1.909 2 A HA 0.187 4.502 4.320 -0.009 0.000 0.209 2 A C 0.810 178.388 177.584 -0.010 0.000 1.247 2 A CA 1.063 53.094 52.037 -0.010 0.000 0.660 2 A CB 0.136 19.129 19.000 -0.012 0.000 0.910 2 A HN 0.099 8.241 8.150 -0.013 0.000 0.465 3 L N -0.913 120.303 121.223 -0.013 0.000 2.296 3 L HA -0.013 4.319 4.340 -0.013 0.000 0.193 3 L C 0.199 177.064 176.870 -0.008 0.000 1.123 3 L CA 1.201 56.033 54.840 -0.014 0.000 0.805 3 L CB 0.339 42.385 42.059 -0.022 0.000 1.004 3 L HN -0.585 7.636 8.230 -0.015 0.000 0.478 4 D N -3.348 117.045 120.400 -0.012 0.000 3.012 4 D HA -0.327 4.301 4.640 -0.021 0.000 0.222 4 D C -1.597 174.706 176.300 0.006 0.000 1.167 4 D CA 0.831 54.828 54.000 -0.004 0.000 0.854 4 D CB 0.124 40.934 40.800 0.016 0.000 1.107 4 D HN 0.112 8.470 8.370 -0.020 0.000 0.421 5 A N -3.937 118.875 122.820 -0.012 0.000 2.493 5 A HA 0.239 4.620 4.320 -0.008 -0.065 0.300 5 A C -2.070 175.474 177.584 -0.067 0.000 1.152 5 A CA -0.382 51.644 52.037 -0.018 0.000 0.643 5 A CB 2.335 21.339 19.000 0.005 0.000 1.316 5 A HN -0.743 7.357 8.150 -0.023 0.037 0.469 6 N N -3.607 115.031 118.700 -0.104 0.000 6.420 6 N HA -0.416 4.217 4.740 -0.178 0.000 0.404 6 N C -0.574 174.757 175.510 -0.298 0.000 0.965 6 N CA 1.024 53.973 53.050 -0.168 0.000 1.925 6 N CB 0.101 38.528 38.487 -0.100 0.000 0.731 6 N HN 0.246 8.636 8.380 -0.077 -0.056 0.511 7 D N -2.609 117.597 120.400 -0.324 0.000 2.336 7 D HA -0.118 4.148 4.640 -0.624 0.000 0.228 7 D C 0.073 176.306 176.300 -0.112 0.000 1.120 7 D CA 0.896 54.680 54.000 -0.359 0.000 0.839 7 D CB -0.764 39.853 40.800 -0.304 0.000 0.932 7 D HN 0.389 8.618 8.370 -0.235 0.000 0.509 8 L N -0.928 120.243 121.223 -0.088 0.000 2.275 8 L HA -0.180 4.139 4.340 -0.034 0.000 0.215 8 L C -0.131 176.723 176.870 -0.026 0.000 1.119 8 L CA 1.994 56.808 54.840 -0.044 0.000 0.790 8 L CB 0.531 42.565 42.059 -0.041 0.000 0.919 8 L HN -0.102 7.956 8.230 -0.112 0.105 0.443 9 L N -6.306 114.906 121.223 -0.018 0.000 2.334 9 L HA 0.589 4.911 4.340 -0.030 0.000 0.270 9 L C -2.207 174.656 176.870 -0.011 0.000 1.018 9 L CA -4.041 50.785 54.840 -0.022 0.000 0.811 9 L CB -0.748 41.285 42.059 -0.043 0.000 1.271 9 L HN -0.695 7.483 8.230 -0.025 0.037 0.443 10 P HA 0.327 4.682 4.420 -0.109 0.000 0.272 10 P C -1.139 175.951 177.300 -0.350 0.000 1.240 10 P CA -1.808 61.204 63.100 -0.146 0.000 0.791 10 P CB -0.469 31.160 31.700 -0.118 0.000 0.978 11 P HA -0.103 3.400 4.420 -1.529 0.000 0.234 11 P C -0.179 176.775 177.300 -0.577 0.000 1.167 11 P CA 1.625 64.193 63.100 -0.887 0.000 0.763 11 P CB -0.058 31.192 31.700 -0.751 0.000 0.835 12 E N -1.581 118.431 120.200 -0.312 0.000 2.051 12 E HA -0.164 4.151 4.350 -0.058 0.000 0.189 12 E C 0.955 177.458 176.600 -0.162 0.000 0.979 12 E CA 2.515 58.827 56.400 -0.146 0.000 0.803 12 E CB -1.092 28.562 29.700 -0.077 0.000 0.761 12 E HN 0.091 8.206 8.360 -0.279 0.078 0.451 13 K N -1.331 118.945 120.400 -0.206 0.000 2.379 13 K HA 0.010 4.271 4.320 -0.099 0.000 0.194 13 K C 0.856 177.304 176.600 -0.254 0.000 1.031 13 K CA 0.518 56.708 56.287 -0.161 0.000 1.037 13 K CB 0.140 32.577 32.500 -0.106 0.000 0.824 13 K HN -0.508 7.611 8.250 -0.218 0.000 0.516 14 A N -0.721 121.800 122.820 -0.498 0.000 2.125 14 A HA -0.128 4.008 4.320 -0.307 0.000 0.219 14 A C -1.273 175.904 177.584 -0.680 0.000 1.156 14 A CA 2.012 53.659 52.037 -0.651 0.000 0.671 14 A CB 0.456 18.815 19.000 -1.068 0.000 0.794 14 A HN -0.459 7.312 8.150 -0.561 0.042 0.459 15 F N -6.349 113.503 119.950 -0.162 0.000 2.507 15 F HA 0.693 5.346 4.527 -0.152 -0.217 0.325 15 F C -0.917 174.811 175.800 -0.120 0.000 1.116 15 F CA -2.746 55.150 58.000 -0.172 0.000 0.930 15 F CB 2.739 41.573 39.000 -0.277 0.000 1.146 15 F HN -0.944 6.994 8.300 -0.518 0.051 0.447 16 V N 2.659 122.630 119.914 0.094 0.000 2.235 16 V HA 0.378 4.550 4.120 0.086 0.000 0.266 16 V C -1.705 174.443 176.094 0.088 0.000 1.055 16 V CA -2.538 59.809 62.300 0.078 0.000 0.844 16 V CB 0.948 32.804 31.823 0.056 0.000 1.097 16 V HN 0.932 9.061 8.190 0.102 0.123 0.453 17 P HA 0.049 4.670 4.420 0.177 -0.094 0.271 17 P C -1.305 175.917 177.300 -0.130 0.000 1.216 17 P CA -0.616 62.509 63.100 0.041 0.000 0.776 17 P CB 0.569 32.277 31.700 0.013 0.000 0.881 18 E N 3.070 123.179 120.200 -0.152 0.000 2.290 18 E HA 0.213 4.085 4.350 -0.797 0.000 0.274 18 E C -2.119 174.340 176.600 -0.236 0.000 0.889 18 E CA -1.145 55.063 56.400 -0.320 0.000 0.760 18 E CB 3.608 33.261 29.700 -0.079 0.000 1.206 18 E HN 0.351 8.717 8.360 0.009 0.000 0.419 19 L N 4.298 125.341 121.223 -0.300 0.000 2.334 19 L HA 0.430 4.723 4.340 -0.077 0.000 0.275 19 L C -2.012 174.876 176.870 0.029 0.000 1.036 19 L CA -1.511 53.258 54.840 -0.118 0.000 0.807 19 L CB 3.605 45.565 42.059 -0.165 0.000 1.231 19 L HN -0.115 7.835 8.230 -0.467 0.000 0.438 20 A N 4.259 127.117 122.820 0.064 0.000 2.599 20 A HA 0.431 5.008 4.320 0.124 -0.183 0.281 20 A C -2.194 175.458 177.584 0.113 0.000 1.137 20 A CA -0.783 51.305 52.037 0.085 0.000 0.767 20 A CB 2.372 21.381 19.000 0.016 0.000 1.266 20 A HN 0.662 8.842 8.150 0.050 0.000 0.420 21 V N 4.658 124.691 119.914 0.198 0.000 2.583 21 V HA -0.052 4.191 4.120 0.206 0.000 0.287 21 V C -0.754 175.438 176.094 0.163 0.000 1.051 21 V CA 0.311 62.743 62.300 0.220 0.000 1.010 21 V CB 0.481 32.496 31.823 0.319 0.000 0.988 21 V HN 0.409 8.622 8.190 0.262 0.134 0.478 22 A N 7.974 130.876 122.820 0.136 0.000 2.414 22 A HA 0.400 4.776 4.320 0.093 0.000 0.278 22 A C -1.290 176.392 177.584 0.164 0.000 1.228 22 A CA -1.131 50.960 52.037 0.090 0.000 0.857 22 A CB 2.935 21.931 19.000 -0.008 0.000 1.389 22 A HN 0.470 8.705 8.150 0.142 0.000 0.452 23 D N -3.482 116.994 120.400 0.125 0.000 2.346 23 D HA -0.047 4.741 4.640 0.246 0.000 0.206 23 D C -0.067 176.355 176.300 0.203 0.000 1.001 23 D CA 1.704 55.811 54.000 0.180 0.000 0.871 23 D CB 0.513 41.381 40.800 0.113 0.000 0.943 23 D HN 0.229 8.643 8.370 0.074 0.000 0.518 24 D N -1.338 119.092 120.400 0.050 0.000 2.462 24 D HA 0.178 4.890 4.640 0.120 0.000 0.221 24 D C -1.462 174.587 176.300 -0.418 0.000 1.173 24 D CA 0.097 54.078 54.000 -0.032 0.000 0.831 24 D CB 0.849 41.628 40.800 -0.034 0.000 1.001 24 D HN -0.305 8.029 8.370 0.000 0.036 0.499 25 G N -3.870 104.404 108.800 -0.877 0.000 2.362 25 G HA2 -0.011 1.863 3.960 -3.478 0.000 0.288 25 G HA3 -0.011 3.490 3.960 -0.869 -0.062 0.288 25 G C -2.859 171.676 174.900 -0.609 0.000 1.305 25 G CA -0.408 43.813 45.100 -1.465 0.000 0.910 25 G HN -0.817 7.156 8.290 -0.412 0.069 0.518 26 V N -1.625 118.107 119.914 -0.304 0.000 2.604 26 V HA 0.338 4.575 4.120 0.021 -0.105 0.305 26 V C -2.046 173.998 176.094 -0.083 0.000 1.043 26 V CA -1.702 60.607 62.300 0.015 0.000 0.888 26 V CB 3.190 35.184 31.823 0.284 0.000 0.995 26 V HN 0.234 8.132 8.190 -0.308 0.107 0.429 27 N N 5.623 124.261 118.700 -0.104 0.000 2.342 27 N HA 0.624 5.237 4.740 -0.472 -0.156 0.293 27 N C -2.357 173.060 175.510 -0.155 0.000 1.026 27 N CA -0.987 51.916 53.050 -0.244 0.000 0.857 27 N CB 3.805 42.179 38.487 -0.189 0.000 1.256 27 N HN 0.788 9.049 8.380 -0.024 0.105 0.484 28 V N 3.788 123.564 119.914 -0.230 0.000 2.531 28 V HA 0.585 4.846 4.120 -0.034 -0.162 0.301 28 V C -2.621 173.324 176.094 -0.249 0.000 1.034 28 V CA -2.251 60.020 62.300 -0.049 0.000 0.865 28 V CB 3.914 35.923 31.823 0.311 0.000 0.995 28 V HN 0.659 8.574 8.190 -0.457 0.000 0.424 29 R N 9.016 129.352 120.500 -0.274 0.000 2.561 29 R HA 0.616 4.532 4.340 -0.972 -0.159 0.297 29 R C -2.291 173.784 176.300 -0.376 0.000 0.969 29 R CA -2.323 53.453 56.100 -0.540 0.000 0.879 29 R CB 3.427 33.529 30.300 -0.330 0.000 1.178 29 R HN 0.707 8.892 8.270 -0.142 0.000 0.445 30 F N 3.665 123.532 119.950 -0.139 0.000 2.507 30 F HA 0.575 5.244 4.527 -0.130 -0.220 0.328 30 F C -0.813 174.906 175.800 -0.134 0.000 1.136 30 F CA -2.635 55.273 58.000 -0.154 0.000 0.930 30 F CB 1.916 40.769 39.000 -0.245 0.000 1.166 30 F HN 0.785 8.041 8.300 -1.552 0.113 0.436 31 R N 2.307 122.820 120.500 0.023 0.000 2.248 31 R HA 0.308 4.780 4.340 -0.093 -0.188 0.328 31 R C -0.377 175.875 176.300 -0.081 0.000 1.067 31 R CA -0.439 55.617 56.100 -0.073 0.000 0.924 31 R CB 0.498 30.761 30.300 -0.062 0.000 1.013 31 R HN 0.091 8.289 8.270 0.043 0.098 0.454 32 I N 4.686 125.181 120.570 -0.124 0.000 2.488 32 I HA 0.360 4.896 4.170 0.374 -0.142 0.299 32 I C -0.110 175.903 176.117 -0.174 0.000 0.984 32 I CA -0.889 60.470 61.300 0.098 0.000 1.250 32 I CB 2.397 40.565 38.000 0.279 0.000 1.389 32 I HN 0.883 8.873 8.210 -0.169 0.119 0.488 33 A N 5.238 128.068 122.820 0.018 0.000 2.483 33 A HA -0.065 4.200 4.320 -0.091 0.000 0.238 33 A C 0.480 178.106 177.584 0.070 0.000 1.070 33 A CA -0.051 51.987 52.037 0.003 0.000 0.770 33 A CB 0.638 19.685 19.000 0.078 0.000 1.008 33 A HN 0.265 8.482 8.150 0.111 0.000 0.497 34 D N 1.503 121.947 120.400 0.074 0.000 2.311 34 D HA -0.221 4.632 4.640 0.100 -0.153 0.212 34 D C 0.991 177.305 176.300 0.023 0.000 0.972 34 D CA 2.305 56.350 54.000 0.075 0.000 0.887 34 D CB -0.334 40.496 40.800 0.050 0.000 0.915 34 D HN 0.486 8.900 8.370 0.073 0.000 0.497 35 G N -4.188 104.562 108.800 -0.083 0.000 3.284 35 G HA2 0.018 3.899 3.960 -0.132 0.000 0.236 35 G HA3 0.018 3.603 3.960 -0.399 0.136 0.236 35 G C -1.146 173.508 174.900 -0.410 0.000 1.158 35 G CA -0.106 44.840 45.100 -0.257 0.000 0.774 35 G HN 0.066 8.280 8.290 -0.083 0.027 0.545 36 Y N -1.019 119.363 120.300 0.137 0.000 2.581 36 Y HA 0.451 5.212 4.550 0.147 -0.123 0.345 36 Y C -2.116 173.946 175.900 0.270 0.000 1.036 36 Y CA -1.508 56.704 58.100 0.186 0.000 1.042 36 Y CB 4.489 43.074 38.460 0.209 0.000 1.289 36 Y HN -0.274 7.902 8.280 0.146 0.192 0.471 37 Y N -5.569 114.912 120.300 0.303 0.000 2.482 37 Y HA 0.623 5.418 4.550 0.146 -0.157 0.334 37 Y C -2.630 173.161 175.900 -0.182 0.000 1.091 37 Y CA -1.900 56.235 58.100 0.059 0.000 1.027 37 Y CB 2.550 40.976 38.460 -0.056 0.000 1.306 37 Y HN 0.723 8.988 8.280 -0.026 0.000 0.446 38 M N 0.805 120.352 119.600 -0.089 0.000 2.436 38 M HA 0.366 4.611 4.480 -0.537 -0.088 0.331 38 M C -1.147 174.955 176.300 -0.330 0.000 1.135 38 M CA -1.143 53.984 55.300 -0.288 0.000 0.987 38 M CB 4.714 37.248 32.600 -0.111 0.000 1.687 38 M HN -0.030 8.330 8.290 0.116 0.000 0.445 39 Y N 0.944 121.147 120.300 -0.162 0.000 2.436 39 Y HA 0.037 4.401 4.550 -0.311 0.000 0.336 39 Y C 0.750 176.516 175.900 -0.224 0.000 1.049 39 Y CA 0.346 58.289 58.100 -0.262 0.000 1.294 39 Y CB -0.996 37.258 38.460 -0.343 0.000 1.179 39 Y HN 0.123 8.137 8.280 -0.444 0.000 0.520 40 Q N 7.638 127.306 119.800 -0.221 0.000 2.152 40 Q HA -0.535 3.582 4.340 -0.372 0.000 0.206 40 Q C 0.344 176.210 176.000 -0.224 0.000 0.985 40 Q CA 3.456 59.044 55.803 -0.359 0.000 0.863 40 Q CB -0.269 28.195 28.738 -0.457 0.000 0.904 40 Q HN 0.452 8.453 8.270 -0.275 0.104 0.422 41 A N -3.904 118.899 122.820 -0.029 0.000 1.968 41 A HA -0.135 4.231 4.320 0.076 0.000 0.217 41 A C 1.543 179.154 177.584 0.044 0.000 1.169 41 A CA 1.989 54.055 52.037 0.050 0.000 0.638 41 A CB -0.161 18.898 19.000 0.100 0.000 0.812 41 A HN 0.010 8.158 8.150 0.022 0.015 0.446 42 K N -2.233 118.200 120.400 0.055 0.000 2.167 42 K HA -0.081 4.257 4.320 0.030 0.000 0.203 42 K C 0.691 177.304 176.600 0.021 0.000 1.052 42 K CA 0.043 56.361 56.287 0.051 0.000 0.956 42 K CB 0.359 32.938 32.500 0.132 0.000 0.735 42 K HN -0.440 7.737 8.250 0.092 0.128 0.451 43 I N -0.272 120.303 120.570 0.008 0.000 2.692 43 I HA -0.109 4.244 4.170 -0.010 -0.188 0.284 43 I C 0.181 176.319 176.117 0.035 0.000 1.159 43 I CA 1.442 62.748 61.300 0.010 0.000 1.423 43 I CB 0.512 38.553 38.000 0.069 0.000 1.380 43 I HN -0.095 8.115 8.210 0.000 0.000 0.580 44 V N 4.930 124.866 119.914 0.037 0.000 2.925 44 V HA 0.296 4.518 4.120 0.171 0.000 0.311 44 V C -1.390 174.776 176.094 0.119 0.000 1.104 44 V CA -1.321 61.029 62.300 0.084 0.000 0.954 44 V CB 3.855 35.677 31.823 -0.001 0.000 1.022 44 V HN 0.855 8.928 8.190 -0.025 0.101 0.427 45 G N 2.190 111.095 108.800 0.174 0.000 2.269 45 G HA2 0.242 4.445 3.960 0.040 0.000 0.297 45 G HA3 0.242 4.462 3.960 0.432 0.000 0.297 45 G C -2.337 172.389 174.900 -0.290 0.000 1.340 45 G CA 0.547 45.720 45.100 0.122 0.000 1.240 45 G HN -0.012 8.392 8.290 0.189 0.000 0.596 46 K N 3.353 123.499 120.400 -0.423 0.000 2.468 46 K HA 0.382 4.190 4.320 -0.853 0.000 0.252 46 K C -1.841 174.492 176.600 -0.445 0.000 0.932 46 K CA -1.595 54.372 56.287 -0.534 0.000 0.794 46 K CB 3.360 35.725 32.500 -0.224 0.000 1.241 46 K HN 0.308 8.405 8.250 -0.255 0.000 0.428 47 T N 5.329 119.608 114.554 -0.459 0.000 2.879 47 T HA 0.807 5.334 4.350 -0.076 -0.224 0.290 47 T C -1.405 173.248 174.700 -0.079 0.000 0.993 47 T CA -1.451 60.556 62.100 -0.155 0.000 0.975 47 T CB 1.064 69.919 68.868 -0.021 0.000 0.981 47 T HN 0.276 8.164 8.240 -0.587 0.000 0.439 48 N N 6.182 124.884 118.700 0.004 0.000 3.521 48 N HA 0.284 4.929 4.740 -0.158 0.000 0.228 48 N C -2.097 173.462 175.510 0.082 0.000 1.328 48 N CA -0.690 52.345 53.050 -0.025 0.000 0.907 48 N CB -1.061 37.395 38.487 -0.052 0.000 1.487 48 N HN 0.702 9.117 8.380 0.059 0.000 0.503 49 P HA -0.072 4.431 4.420 0.138 0.000 0.217 49 P C -0.834 176.491 177.300 0.041 0.000 1.151 49 P CA 1.808 64.966 63.100 0.097 0.000 0.828 49 P CB 0.579 32.328 31.700 0.082 0.000 0.788 50 A N -3.590 119.239 122.820 0.015 0.000 3.426 50 A HA -0.003 4.319 4.320 0.004 0.000 0.222 50 A C -1.473 176.107 177.584 -0.007 0.000 1.090 50 A CA -0.322 51.717 52.037 0.004 0.000 1.026 50 A CB -0.340 18.663 19.000 0.005 0.000 1.342 50 A HN -0.647 7.505 8.150 0.005 0.000 0.695 51 D N -1.268 119.124 120.400 -0.013 0.000 2.835 51 D HA -0.263 4.362 4.640 -0.024 0.000 0.230 51 D C -0.786 175.504 176.300 -0.016 0.000 1.130 51 D CA 0.805 54.794 54.000 -0.018 0.000 0.738 51 D CB -0.413 40.379 40.800 -0.014 0.000 1.090 51 D HN -0.201 8.311 8.370 -0.013 -0.150 0.433 52 L N -3.321 117.889 121.223 -0.022 0.000 2.202 52 L HA -0.015 4.316 4.340 -0.015 0.000 0.205 52 L C 0.407 177.271 176.870 -0.011 0.000 1.083 52 L CA 0.707 55.533 54.840 -0.022 0.000 0.790 52 L CB -0.067 41.967 42.059 -0.042 0.000 0.942 52 L HN -0.301 7.901 8.230 -0.026 0.012 0.452 53 L N -2.057 119.159 121.223 -0.010 0.000 2.529 53 L HA -0.268 4.118 4.340 0.078 0.000 0.287 53 L C 0.545 177.428 176.870 0.023 0.000 1.241 53 L CA 0.998 55.857 54.840 0.031 0.000 0.857 53 L CB 0.711 42.782 42.059 0.020 0.000 1.113 53 L HN -0.672 7.539 8.230 -0.032 0.000 0.504 54 G N 3.816 112.639 108.800 0.038 0.000 2.630 54 G HA2 -0.119 3.849 3.960 0.014 0.000 0.195 54 G HA3 -0.119 3.853 3.960 0.021 0.000 0.195 54 G C -1.531 173.377 174.900 0.014 0.000 1.493 54 G CA 0.577 45.690 45.100 0.021 0.000 0.890 54 G HN 0.092 8.418 8.290 0.061 0.000 0.475 55 Q N -2.577 117.233 119.800 0.016 0.000 2.456 55 Q HA 0.427 4.775 4.340 0.012 0.000 0.283 55 Q C -2.566 173.456 176.000 0.037 0.000 1.084 55 Q CA -3.390 52.418 55.803 0.008 0.000 0.801 55 Q CB 0.768 29.491 28.738 -0.026 0.000 1.434 55 Q HN -0.170 8.110 8.270 0.016 0.000 0.419 56 P HA 0.075 4.871 4.420 0.406 -0.133 0.272 56 P C -0.599 176.602 177.300 -0.166 0.000 1.223 56 P CA -0.633 62.539 63.100 0.120 0.000 0.784 56 P CB 0.787 32.594 31.700 0.178 0.000 0.923 57 S N 1.805 117.428 115.700 -0.129 0.000 2.259 57 S HA 0.233 4.528 4.470 -0.291 0.000 0.181 57 S C -0.676 173.890 174.600 -0.055 0.000 1.589 57 S CA -0.792 57.297 58.200 -0.185 0.000 1.234 57 S CB 0.618 63.749 63.200 -0.116 0.000 1.119 57 S HN 0.075 8.375 8.310 -0.016 0.000 0.458 58 F N 4.171 124.164 119.950 0.072 0.000 2.626 58 F HA -0.161 4.519 4.527 0.089 -0.100 0.354 58 F C 1.408 177.239 175.800 0.053 0.000 1.168 58 F CA -0.476 57.587 58.000 0.106 0.000 1.368 58 F CB -0.266 38.860 39.000 0.209 0.000 1.092 58 F HN 0.445 8.294 8.300 -0.752 0.000 0.612 59 S N 0.286 116.121 115.700 0.225 0.000 2.593 59 S HA -0.067 4.434 4.470 0.051 0.000 0.217 59 S C -0.275 174.425 174.600 0.167 0.000 0.966 59 S CA 0.397 58.649 58.200 0.086 0.000 0.914 59 S CB 0.477 63.637 63.200 -0.067 0.000 0.776 59 S HN 0.255 8.695 8.310 0.217 0.000 0.523 60 K N -1.175 119.416 120.400 0.319 0.000 7.329 60 K HA -0.296 4.334 4.320 0.295 -0.133 0.591 60 K C -0.746 176.070 176.600 0.360 0.000 2.583 60 K CA 1.057 57.517 56.287 0.289 0.000 2.016 60 K CB -0.411 32.185 32.500 0.160 0.000 2.225 60 K HN -0.669 7.750 8.250 0.432 0.091 0.215 61 G N 2.628 111.590 108.800 0.269 0.000 3.088 61 G HA2 0.538 4.678 3.960 0.299 0.000 0.197 61 G HA3 0.538 4.795 3.960 0.245 -0.150 0.197 61 G C -1.490 173.435 174.900 0.042 0.000 1.611 61 G CA 0.093 45.334 45.100 0.236 0.000 0.771 61 G HN 0.037 8.411 8.290 0.141 0.000 0.789 62 E N 0.906 121.080 120.200 -0.043 0.000 2.263 62 E HA 0.262 4.590 4.350 -0.036 0.000 0.268 62 E C -1.201 175.375 176.600 -0.040 0.000 0.884 62 E CA -1.187 55.176 56.400 -0.061 0.000 0.766 62 E CB 3.038 32.659 29.700 -0.131 0.000 1.196 62 E HN 0.116 8.423 8.360 -0.088 0.000 0.416 63 E N 4.957 125.153 120.200 -0.008 0.000 2.289 63 E HA 0.010 4.557 4.350 0.052 -0.166 0.278 63 E C -0.650 175.971 176.600 0.034 0.000 1.032 63 E CA 0.529 56.946 56.400 0.028 0.000 0.854 63 E CB 0.958 30.674 29.700 0.026 0.000 1.046 63 E HN 0.386 8.741 8.360 -0.008 0.000 0.409 64 K N 4.002 124.458 120.400 0.093 0.000 2.532 64 K HA 0.355 4.693 4.320 0.029 0.000 0.265 64 K C -2.104 174.538 176.600 0.070 0.000 0.948 64 K CA -1.344 54.993 56.287 0.084 0.000 0.842 64 K CB 3.106 35.657 32.500 0.086 0.000 1.392 64 K HN 0.418 8.765 8.250 0.162 0.000 0.436 65 E N 1.517 121.708 120.200 -0.015 0.000 2.171 65 E HA 0.434 4.723 4.350 -0.311 -0.125 0.271 65 E C -1.207 175.344 176.600 -0.082 0.000 0.916 65 E CA -0.945 55.373 56.400 -0.138 0.000 0.774 65 E CB 1.627 31.264 29.700 -0.105 0.000 1.128 65 E HN 0.242 8.601 8.360 -0.001 0.000 0.403 66 D N 2.774 123.064 120.400 -0.184 0.000 2.895 66 D HA 0.147 4.833 4.640 0.076 0.000 0.320 66 D C -1.333 174.991 176.300 0.041 0.000 1.249 66 D CA -1.316 52.719 54.000 0.060 0.000 0.997 66 D CB 3.158 44.191 40.800 0.389 0.000 1.430 66 D HN -0.126 7.792 8.370 -0.521 0.140 0.558 67 E N -1.533 118.824 120.200 0.261 0.000 2.498 67 E HA 0.091 4.470 4.350 0.048 0.000 0.203 67 E C 0.121 176.858 176.600 0.227 0.000 1.013 67 E CA 1.023 57.531 56.400 0.181 0.000 0.927 67 E CB 0.355 30.146 29.700 0.152 0.000 1.012 67 E HN 0.265 8.880 8.360 0.425 0.000 0.482 68 F N -0.961 119.125 119.950 0.227 0.000 2.797 68 F HA -0.055 4.551 4.527 0.132 0.000 0.302 68 F C -0.868 175.069 175.800 0.228 0.000 1.130 68 F CA 0.476 58.621 58.000 0.243 0.000 1.387 68 F CB 0.339 39.551 39.000 0.352 0.000 1.107 68 F HN -0.396 8.495 8.300 0.855 -0.078 0.577 69 F N -7.060 112.891 119.950 0.003 0.000 2.405 69 F HA 0.024 4.453 4.527 -0.164 0.000 0.432 69 F C -1.052 174.716 175.800 -0.054 0.000 0.846 69 F CA -0.176 57.738 58.000 -0.144 0.000 0.820 69 F CB 0.666 39.414 39.000 -0.420 0.000 1.191 69 F HN -0.626 7.769 8.300 0.282 0.074 0.569 70 G N 0.141 108.333 108.800 -1.012 0.000 2.384 70 G HA2 -0.250 3.616 3.960 -0.476 0.000 0.200 70 G HA3 -0.250 3.426 3.960 -0.474 0.000 0.200 70 G C -1.351 172.905 174.900 -1.073 0.000 1.205 70 G CA -0.449 44.189 45.100 -0.770 0.000 1.116 70 G HN -0.418 7.213 8.290 -1.099 0.000 0.547 71 R N 2.284 122.481 120.500 -0.505 0.000 2.235 71 R HA 0.388 4.784 4.340 -0.306 -0.240 0.338 71 R C -0.294 175.927 176.300 -0.133 0.000 1.087 71 R CA -0.323 55.603 56.100 -0.291 0.000 0.948 71 R CB -0.487 29.728 30.300 -0.142 0.000 1.099 71 R HN 0.283 8.347 8.270 -0.344 0.000 0.483 72 Q N 2.926 122.761 119.800 0.057 0.000 2.590 72 Q HA 0.361 4.782 4.340 0.136 0.000 0.295 72 Q C -1.521 174.658 176.000 0.298 0.000 0.973 72 Q CA -0.980 54.982 55.803 0.266 0.000 0.768 72 Q CB 5.987 34.990 28.738 0.442 0.000 1.479 72 Q HN 0.565 8.879 8.270 0.073 0.000 0.419 73 T N 2.619 117.263 114.554 0.150 0.000 2.869 73 T HA 0.006 4.504 4.350 0.020 -0.135 0.295 73 T C -0.821 173.805 174.700 -0.125 0.000 0.987 73 T CA 0.559 62.664 62.100 0.008 0.000 1.109 73 T CB -0.018 68.828 68.868 -0.037 0.000 0.932 73 T HN 0.170 8.491 8.240 0.135 0.000 0.518 74 V N -0.215 119.560 119.914 -0.230 0.000 3.182 74 V HA 0.707 4.686 4.120 -0.511 -0.165 0.308 74 V C -2.666 173.172 176.094 -0.426 0.000 1.240 74 V CA -3.291 58.787 62.300 -0.369 0.000 1.063 74 V CB 3.448 35.151 31.823 -0.199 0.000 1.076 74 V HN 0.613 8.600 8.190 -0.158 0.109 0.446 75 Y N -1.132 119.195 120.300 0.045 0.000 2.393 75 Y HA 0.428 5.039 4.550 0.103 0.000 0.341 75 Y C -0.275 175.768 175.900 0.238 0.000 0.988 75 Y CA -0.997 57.176 58.100 0.122 0.000 1.078 75 Y CB 2.566 41.098 38.460 0.120 0.000 1.203 75 Y HN 0.287 8.505 8.280 -0.104 0.000 0.453 76 H N -1.189 118.047 119.070 0.277 0.000 2.622 76 H HA 0.240 4.950 4.556 0.256 0.000 0.269 76 H C -0.585 174.920 175.328 0.295 0.000 0.977 76 H CA -0.779 55.413 56.048 0.240 0.000 1.179 76 H CB 1.355 31.212 29.762 0.158 0.000 1.458 76 H HN 0.499 9.188 8.280 0.682 0.000 0.531 77 H N -2.051 117.176 119.070 0.261 0.000 1.794 77 H HA 0.163 4.903 4.556 0.085 -0.133 0.120 77 H C -1.786 173.586 175.328 0.073 0.000 1.113 77 H CA 0.670 56.747 56.048 0.048 0.000 0.601 77 H CB 1.655 31.276 29.762 -0.235 0.000 0.402 77 H HN -0.290 8.307 8.280 0.612 0.050 0.237 78 E N 0.666 121.043 120.200 0.296 0.000 2.200 78 E HA 0.143 4.499 4.350 0.010 0.000 0.283 78 E C -2.129 174.280 176.600 -0.319 0.000 1.015 78 E CA -0.900 55.523 56.400 0.038 0.000 0.819 78 E CB 0.800 30.536 29.700 0.061 0.000 1.081 78 E HN -0.052 8.584 8.360 0.460 0.000 0.397 79 A N 2.459 124.921 122.820 -0.597 0.000 2.768 79 A HA 0.321 3.459 4.320 -1.971 0.000 0.298 79 A C -2.184 174.626 177.584 -1.290 0.000 1.159 79 A CA -0.159 51.163 52.037 -1.192 0.000 0.783 79 A CB 1.418 20.035 19.000 -0.638 0.000 1.333 79 A HN 0.296 8.174 8.150 -0.452 0.000 0.412 80 Q N 4.250 123.518 119.800 -0.886 0.000 2.394 80 Q HA 1.018 4.925 4.340 -1.022 -0.181 0.273 80 Q C -2.083 173.701 176.000 -0.360 0.000 1.089 80 Q CA -1.721 53.665 55.803 -0.696 0.000 0.812 80 Q CB 3.855 32.325 28.738 -0.446 0.000 1.353 80 Q HN -0.095 7.728 8.270 -0.746 0.000 0.438 81 V N 2.779 122.509 119.914 -0.307 0.000 2.709 81 V HA 0.375 4.625 4.120 -0.022 -0.144 0.308 81 V C -2.350 173.345 176.094 -0.666 0.000 1.062 81 V CA -1.916 60.266 62.300 -0.197 0.000 0.901 81 V CB 4.269 36.208 31.823 0.194 0.000 1.003 81 V HN 0.921 8.767 8.190 -0.399 0.105 0.425 82 A N 4.262 126.779 122.820 -0.506 0.000 2.292 82 A HA 0.555 4.613 4.320 -0.659 -0.133 0.319 82 A C -1.412 175.880 177.584 -0.487 0.000 1.206 82 A CA -1.848 49.862 52.037 -0.544 0.000 0.835 82 A CB 2.364 21.205 19.000 -0.264 0.000 1.164 82 A HN 0.627 8.496 8.150 -0.254 0.128 0.505 83 F N 0.228 120.128 119.950 -0.082 0.000 2.366 83 F HA 0.541 5.027 4.527 -0.070 0.000 0.357 83 F C -1.866 173.798 175.800 -0.226 0.000 1.107 83 F CA -4.769 53.170 58.000 -0.102 0.000 1.208 83 F CB 0.753 39.723 39.000 -0.049 0.000 1.464 83 F HN 0.885 8.804 8.300 -0.467 0.100 0.501 84 P HA 0.152 4.559 4.420 -0.300 -0.167 0.271 84 P C -0.865 176.392 177.300 -0.072 0.000 1.220 84 P CA -0.856 62.151 63.100 -0.155 0.000 0.768 84 P CB 0.235 31.887 31.700 -0.079 0.000 0.848 85 Y N 4.198 124.485 120.300 -0.023 0.000 2.550 85 Y HA -0.297 4.204 4.550 -0.081 0.000 0.343 85 Y C 0.920 176.799 175.900 -0.036 0.000 1.245 85 Y CA 0.379 58.446 58.100 -0.055 0.000 1.462 85 Y CB -0.230 38.189 38.460 -0.070 0.000 1.340 85 Y HN -0.507 7.513 8.280 -0.434 0.000 0.604 86 A N 0.531 123.434 122.820 0.138 0.000 2.551 86 A HA 0.091 4.448 4.320 0.060 0.000 0.252 86 A C -0.904 176.701 177.584 0.035 0.000 1.199 86 A CA 0.206 52.281 52.037 0.063 0.000 0.972 86 A CB 0.716 19.738 19.000 0.037 0.000 1.153 86 A HN 0.172 8.403 8.150 0.135 0.000 0.559 87 K N -0.619 119.793 120.400 0.021 0.000 2.543 87 K HA 0.162 4.482 4.320 0.000 0.000 0.255 87 K C -1.746 174.825 176.600 -0.048 0.000 0.934 87 K CA -0.793 55.487 56.287 -0.013 0.000 0.810 87 K CB 2.103 34.588 32.500 -0.026 0.000 1.315 87 K HN -0.330 7.942 8.250 0.037 0.000 0.433 88 A N 5.382 128.183 122.820 -0.030 0.000 2.396 88 A HA 0.044 4.330 4.320 -0.057 0.000 0.279 88 A C -0.618 176.933 177.584 -0.055 0.000 1.165 88 A CA 0.058 52.071 52.037 -0.041 0.000 0.824 88 A CB -0.474 18.521 19.000 -0.010 0.000 1.100 88 A HN 0.316 8.458 8.150 -0.013 0.000 0.516 89 V N 0.330 120.190 119.914 -0.091 0.000 2.969 89 V HA 0.197 4.299 4.120 -0.030 0.000 0.304 89 V C 0.160 176.229 176.094 -0.041 0.000 1.192 89 V CA -0.794 61.470 62.300 -0.060 0.000 0.962 89 V CB 1.953 33.738 31.823 -0.064 0.000 1.045 89 V HN -0.038 8.069 8.190 -0.138 0.000 0.428 90 G N 3.697 112.498 108.800 0.002 0.000 3.502 90 G HA2 0.218 4.198 3.960 0.033 0.000 0.267 90 G HA3 0.218 4.194 3.960 0.028 0.000 0.267 90 G C -0.578 174.353 174.900 0.052 0.000 1.090 90 G CA -0.186 44.931 45.100 0.029 0.000 0.795 90 G HN 0.119 8.411 8.290 0.004 0.000 0.535 91 E N 0.579 120.815 120.200 0.060 0.000 2.250 91 E HA 0.267 4.650 4.350 0.055 0.000 0.265 91 E C -1.834 174.830 176.600 0.106 0.000 1.033 91 E CA -2.382 54.060 56.400 0.069 0.000 0.888 91 E CB 0.647 30.379 29.700 0.055 0.000 1.151 91 E HN -0.430 7.883 8.360 0.047 0.075 0.412 92 P HA 0.040 4.342 4.420 -0.295 -0.059 0.272 92 P C -1.529 175.758 177.300 -0.020 0.000 1.223 92 P CA -0.038 63.012 63.100 -0.083 0.000 0.784 92 P CB 0.527 32.241 31.700 0.024 0.000 0.923 93 Y N -4.338 115.952 120.300 -0.016 0.000 2.634 93 Y HA 0.250 4.786 4.550 -0.024 0.000 0.340 93 Y C -2.279 173.585 175.900 -0.059 0.000 1.058 93 Y CA -2.560 55.519 58.100 -0.036 0.000 1.081 93 Y CB 1.874 40.309 38.460 -0.042 0.000 1.295 93 Y HN -0.106 7.548 8.280 -1.043 0.000 0.487 94 K N -0.048 120.426 120.400 0.123 0.000 2.156 94 K HA 0.359 4.659 4.320 -0.033 0.000 0.254 94 K C -2.095 174.532 176.600 0.046 0.000 0.950 94 K CA -1.870 54.434 56.287 0.028 0.000 0.849 94 K CB 4.054 36.555 32.500 0.002 0.000 1.100 94 K HN 0.162 8.411 8.250 0.160 0.097 0.434 95 L N 4.741 125.970 121.223 0.010 0.000 2.385 95 L HA 0.888 5.417 4.340 -0.034 -0.209 0.273 95 L C -2.263 174.578 176.870 -0.049 0.000 0.990 95 L CA -1.501 53.346 54.840 0.011 0.000 0.821 95 L CB 3.696 45.829 42.059 0.122 0.000 1.279 95 L HN 0.269 8.490 8.230 -0.014 0.000 0.412 96 V N 6.450 126.307 119.914 -0.094 0.000 2.443 96 V HA 0.357 4.480 4.120 -0.204 -0.125 0.293 96 V C -2.108 173.911 176.094 -0.125 0.000 1.021 96 V CA -0.830 61.383 62.300 -0.144 0.000 0.848 96 V CB 1.428 33.169 31.823 -0.137 0.000 0.998 96 V HN 1.129 9.139 8.190 -0.118 0.109 0.424 97 L N 9.007 130.132 121.223 -0.163 0.000 2.346 97 L HA 0.532 5.014 4.340 -0.063 -0.179 0.276 97 L C -1.682 174.887 176.870 -0.501 0.000 1.006 97 L CA -1.003 53.749 54.840 -0.146 0.000 0.817 97 L CB 4.319 46.473 42.059 0.159 0.000 1.272 97 L HN 1.068 9.140 8.230 -0.264 0.000 0.421 98 T N 6.128 120.393 114.554 -0.483 0.000 2.881 98 T HA 0.622 4.625 4.350 -0.882 -0.182 0.291 98 T C -0.989 173.396 174.700 -0.526 0.000 0.990 98 T CA -0.863 60.869 62.100 -0.613 0.000 0.976 98 T CB 1.613 70.302 68.868 -0.297 0.000 0.970 98 T HN 0.781 8.735 8.240 -0.255 0.132 0.438 99 Y N 5.167 125.328 120.300 -0.231 0.000 2.360 99 Y HA 0.264 4.631 4.550 -0.306 0.000 0.337 99 Y C -1.577 174.206 175.900 -0.194 0.000 1.039 99 Y CA -1.894 56.022 58.100 -0.306 0.000 1.109 99 Y CB 1.707 39.864 38.460 -0.504 0.000 1.201 99 Y HN 0.926 8.434 8.280 -1.116 0.102 0.458 100 Q N 1.472 121.251 119.800 -0.034 0.000 2.280 100 Q HA 0.263 4.608 4.340 0.008 0.000 0.259 100 Q C -2.252 173.704 176.000 -0.072 0.000 0.964 100 Q CA -0.532 55.258 55.803 -0.022 0.000 0.844 100 Q CB 3.004 31.741 28.738 -0.001 0.000 1.334 100 Q HN 0.376 8.618 8.270 -0.047 0.000 0.423 101 G N 3.017 111.664 108.800 -0.256 0.000 2.664 101 G HA2 0.575 4.247 3.960 -0.481 0.000 0.303 101 G HA3 0.575 4.372 3.960 -0.578 -0.184 0.303 101 G C -2.927 171.384 174.900 -0.981 0.000 1.243 101 G CA 0.129 44.895 45.100 -0.556 0.000 0.826 101 G HN -0.073 8.033 8.290 -0.307 0.000 0.498 102 S N -1.851 113.166 115.700 -1.139 0.000 2.638 102 S HA 0.488 4.388 4.470 -1.013 -0.038 0.274 102 S C -2.189 172.126 174.600 -0.474 0.000 1.157 102 S CA -1.742 55.933 58.200 -0.875 0.000 0.826 102 S CB 2.723 65.573 63.200 -0.584 0.000 1.139 102 S HN 0.531 7.934 8.310 -1.512 0.000 0.474 103 A N 0.179 123.102 122.820 0.172 0.000 2.331 103 A HA 0.352 4.957 4.320 0.275 -0.119 0.283 103 A C 0.749 178.440 177.584 0.178 0.000 1.142 103 A CA -1.498 50.665 52.037 0.209 0.000 0.812 103 A CB 0.771 19.855 19.000 0.140 0.000 1.074 103 A HN 0.719 8.872 8.150 0.204 0.119 0.497 104 E N 4.649 124.976 120.200 0.212 0.000 2.267 104 E HA -0.313 4.247 4.350 0.349 0.000 0.197 104 E C 0.592 177.237 176.600 0.074 0.000 0.998 104 E CA 2.499 59.026 56.400 0.212 0.000 0.830 104 E CB -0.310 29.460 29.700 0.118 0.000 0.751 104 E HN 0.278 8.567 8.360 0.105 0.134 0.491 105 A N -3.558 119.272 122.820 0.016 0.000 2.014 105 A HA -0.043 4.278 4.320 0.002 0.000 0.218 105 A C 0.118 177.723 177.584 0.034 0.000 1.163 105 A CA 0.705 52.745 52.037 0.005 0.000 0.652 105 A CB 1.106 20.088 19.000 -0.029 0.000 0.808 105 A HN -0.118 7.964 8.150 -0.027 0.052 0.449 106 G N -2.261 106.570 108.800 0.053 0.000 2.441 106 G HA2 -0.162 3.799 3.960 0.002 0.000 0.139 106 G HA3 -0.162 3.837 3.960 0.066 0.000 0.139 106 G C -1.624 173.337 174.900 0.102 0.000 1.067 106 G CA -0.484 44.649 45.100 0.055 0.000 0.766 106 G HN -0.262 7.923 8.290 0.067 0.146 0.484 107 V N -0.150 119.836 119.914 0.120 0.000 2.735 107 V HA 0.319 4.550 4.120 0.184 0.000 0.310 107 V C -1.359 174.841 176.094 0.177 0.000 1.061 107 V CA -1.919 60.495 62.300 0.190 0.000 0.913 107 V CB 3.575 35.550 31.823 0.253 0.000 1.005 107 V HN -0.668 7.584 8.190 0.104 0.000 0.428 108 C N 6.332 125.744 119.300 0.186 0.000 2.316 108 C HA 0.281 4.653 4.460 -0.146 0.000 0.324 108 C C -0.833 174.202 174.990 0.075 0.000 1.226 108 C CA -2.282 56.776 59.018 0.066 0.000 1.450 108 C CB 0.576 28.443 27.740 0.213 0.000 2.123 108 C HN 0.412 8.766 8.230 0.208 0.000 0.454 109 Y N 6.225 126.579 120.300 0.088 0.000 2.496 109 Y HA 0.564 5.151 4.550 0.061 0.000 0.331 109 Y C -2.435 173.495 175.900 0.049 0.000 1.140 109 Y CA -3.965 54.169 58.100 0.058 0.000 1.166 109 Y CB -1.135 37.342 38.460 0.029 0.000 1.249 109 Y HN -0.088 7.608 8.280 -0.972 0.000 0.479 110 P HA 0.146 4.599 4.420 0.054 0.000 0.272 110 P C -1.793 175.584 177.300 0.128 0.000 1.240 110 P CA -1.336 61.827 63.100 0.106 0.000 0.791 110 P CB -0.350 31.401 31.700 0.084 0.000 0.978 111 P HA 0.041 4.720 4.420 0.038 -0.236 0.272 111 P C -1.057 176.244 177.300 0.002 0.000 1.223 111 P CA -0.729 62.382 63.100 0.019 0.000 0.784 111 P CB 0.933 32.614 31.700 -0.032 0.000 0.923 112 V N 3.076 122.964 119.914 -0.042 0.000 2.443 112 V HA 0.220 4.308 4.120 -0.053 0.000 0.293 112 V C -1.483 174.398 176.094 -0.356 0.000 1.021 112 V CA -1.328 60.923 62.300 -0.081 0.000 0.848 112 V CB 1.513 33.403 31.823 0.111 0.000 0.998 112 V HN 0.909 8.955 8.190 -0.059 0.109 0.424 113 D N 5.588 125.813 120.400 -0.292 0.000 2.163 113 D HA 0.716 5.178 4.640 -0.564 -0.161 0.248 113 D C -0.538 175.550 176.300 -0.353 0.000 1.035 113 D CA -1.604 52.166 54.000 -0.384 0.000 0.872 113 D CB 1.996 42.646 40.800 -0.250 0.000 1.183 113 D HN 0.300 8.562 8.370 -0.180 0.000 0.445 114 T N 1.533 115.812 114.554 -0.458 0.000 2.971 114 T HA 0.321 4.451 4.350 -0.366 0.000 0.304 114 T C -1.196 173.079 174.700 -0.707 0.000 1.038 114 T CA -0.645 61.163 62.100 -0.487 0.000 1.007 114 T CB 3.144 71.783 68.868 -0.382 0.000 1.055 114 T HN 0.823 8.636 8.240 -0.538 0.104 0.451 115 E N 3.951 123.760 120.200 -0.652 0.000 2.179 115 E HA 0.778 5.020 4.350 -0.491 -0.187 0.275 115 E C -0.940 175.257 176.600 -0.671 0.000 0.945 115 E CA -1.174 54.896 56.400 -0.549 0.000 0.792 115 E CB 2.699 32.241 29.700 -0.263 0.000 1.125 115 E HN 0.258 8.322 8.360 -0.492 0.000 0.397 116 F N 3.140 123.058 119.950 -0.053 0.000 2.493 116 F HA 0.209 4.711 4.527 -0.041 0.000 0.329 116 F C -1.238 174.445 175.800 -0.195 0.000 1.126 116 F CA -1.223 56.725 58.000 -0.087 0.000 0.937 116 F CB 2.659 41.611 39.000 -0.081 0.000 1.146 116 F HN 0.986 9.061 8.300 -0.172 0.122 0.442 117 D N 4.146 124.509 120.400 -0.062 0.000 2.316 117 D HA 0.170 4.687 4.640 -0.206 0.000 0.245 117 D C -0.994 174.832 176.300 -0.791 0.000 1.171 117 D CA 0.629 54.462 54.000 -0.278 0.000 0.856 117 D CB 0.789 41.530 40.800 -0.099 0.000 1.090 117 D HN 0.255 8.654 8.370 0.047 0.000 0.476 118 I N 3.944 124.033 120.570 -0.802 0.000 2.336 118 I HA 0.263 3.592 4.170 -1.402 0.000 0.292 118 I C -0.910 174.684 176.117 -0.871 0.000 0.991 118 I CA -1.844 58.803 61.300 -1.088 0.000 1.227 118 I CB -0.480 36.931 38.000 -0.982 0.000 1.366 118 I HN 0.192 8.083 8.210 -0.533 0.000 0.466 119 F N 2.006 121.843 119.950 -0.189 0.000 2.779 119 F HA 0.311 4.698 4.527 -0.234 0.000 0.345 119 F C -0.104 175.709 175.800 0.020 0.000 1.270 119 F CA -2.060 55.871 58.000 -0.115 0.000 1.074 119 F CB 0.090 39.063 39.000 -0.045 0.000 1.268 119 F HN -0.243 7.717 8.300 -0.566 0.000 0.508 120 G N 1.344 110.338 108.800 0.324 0.000 3.391 120 G HA2 -0.346 3.769 3.960 0.258 0.000 0.683 120 G HA3 -0.346 3.765 3.960 0.250 0.000 0.683 120 G C -1.715 173.400 174.900 0.358 0.000 1.071 120 G CA 0.312 45.600 45.100 0.313 0.000 0.904 120 G HN -0.454 7.931 8.290 0.158 0.000 0.452 121 N N 1.771 120.637 118.700 0.277 0.000 2.482 121 N HA -0.060 4.707 4.740 0.044 0.000 0.323 121 N C 0.639 176.129 175.510 -0.034 0.000 0.737 121 N CA 0.557 53.626 53.050 0.031 0.000 0.805 121 N CB 0.771 39.099 38.487 -0.265 0.000 2.448 121 N HN -0.093 8.472 8.380 0.309 0.000 1.180 122 G N 0.654 109.554 108.800 0.166 0.000 4.677 122 G HA2 -0.334 3.778 3.960 0.252 0.000 0.215 122 G HA3 -0.334 3.673 3.960 0.077 0.000 0.215 122 G C -1.003 173.991 174.900 0.156 0.000 1.506 122 G CA 0.576 45.780 45.100 0.173 0.000 1.016 122 G HN -0.490 8.085 8.290 0.474 0.000 0.653 123 T N 6.250 120.744 114.554 -0.100 0.000 2.845 123 T HA 0.549 5.222 4.350 0.091 -0.269 0.288 123 T C -1.132 173.384 174.700 -0.307 0.000 0.980 123 T CA 0.069 62.137 62.100 -0.053 0.000 1.071 123 T CB 1.334 70.200 68.868 -0.003 0.000 0.941 123 T HN -0.530 7.572 8.240 -0.162 0.041 0.487 124 Y N 4.256 124.530 120.300 -0.043 0.000 2.524 124 Y HA 0.231 4.802 4.550 0.034 0.000 0.347 124 Y C -1.616 174.131 175.900 -0.255 0.000 1.005 124 Y CA -1.168 56.876 58.100 -0.093 0.000 1.025 124 Y CB 3.951 42.293 38.460 -0.195 0.000 1.275 124 Y HN -0.246 8.105 8.280 0.119 0.000 0.460 125 H N 0.847 119.923 119.070 0.010 0.000 3.012 125 H HA 0.353 4.826 4.556 -0.139 0.000 0.367 125 H C -2.564 172.904 175.328 0.233 0.000 1.211 125 H CA -2.595 53.459 56.048 0.011 0.000 1.139 125 H CB 3.568 33.348 29.762 0.029 0.000 1.838 125 H HN 0.019 8.453 8.280 0.256 0.000 0.550 126 P HA 0.131 4.883 4.420 0.553 0.000 0.271 126 P C 0.118 177.586 177.300 0.280 0.000 1.220 126 P CA -0.171 63.223 63.100 0.490 0.000 0.768 126 P CB 0.914 32.891 31.700 0.462 0.000 0.848 127 Q N 3.991 123.919 119.800 0.213 0.000 2.620 127 Q HA 0.118 4.540 4.340 0.137 0.000 0.333 127 Q C -0.638 175.424 176.000 0.103 0.000 1.017 127 Q CA -0.365 55.524 55.803 0.143 0.000 0.962 127 Q CB -0.805 28.009 28.738 0.127 0.000 1.297 127 Q HN 0.431 8.833 8.270 0.219 0.000 0.419 128 T N 0.000 114.618 114.554 0.107 0.000 3.816 128 T HA 0.000 4.386 4.350 0.060 0.000 0.228 128 T CA 0.000 62.145 62.100 0.076 0.000 1.349 128 T CB 0.000 68.916 68.868 0.079 0.000 0.612 128 T HN 0.000 8.230 8.240 0.138 0.093 0.658