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 2jv0_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMDQNTTEP VAATETLAEV PEHVLRGLPE EVRLFPSAVD KTRIGVWATK DATA SEQUENCE PILKGKKFGP FVGDKKKRSQ VKNNVYMWEV YYPNLGWMCI DATDPEKGNW DATA SEQUENCE LRYVNWACSG EEQNLFPLEI NRAIYYKTLK PIAPGEELLV WYDGEDNPEI DATA SEQUENCE AAAIEEERAS ARS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 -1 G C 0.000 174.904 174.900 0.006 0.000 0.946 -1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 0 S N 1.500 117.203 115.700 0.006 0.000 1.616 0 S HA -0.296 4.177 4.470 0.005 0.000 0.237 0 S C -0.121 174.483 174.600 0.006 0.000 0.811 0 S CA 2.087 60.290 58.200 0.005 0.000 1.381 0 S CB -0.946 62.257 63.200 0.005 0.000 1.728 0 S HN 0.250 8.580 8.310 0.005 -0.017 0.522 1 M N 2.413 122.017 119.600 0.007 0.000 2.754 1 M HA 0.426 5.026 4.480 0.008 -0.116 0.327 1 M C -0.824 175.481 176.300 0.009 0.000 1.288 1 M CA -0.723 54.582 55.300 0.008 0.000 1.324 1 M CB -1.170 31.435 32.600 0.008 0.000 1.169 1 M HN -0.291 7.880 8.290 0.007 0.123 0.494 2 D N 0.213 120.618 120.400 0.009 0.000 2.412 2 D HA 0.037 4.684 4.640 0.011 0.000 0.326 2 D C 0.539 176.844 176.300 0.009 0.000 1.209 2 D CA -0.167 53.838 54.000 0.009 0.000 0.876 2 D CB 0.561 41.366 40.800 0.009 0.000 1.344 2 D HN -0.050 8.325 8.370 0.008 0.000 0.503 3 Q N 1.080 120.885 119.800 0.008 0.000 2.839 3 Q HA -0.260 4.084 4.340 0.006 0.000 0.229 3 Q C -0.252 175.752 176.000 0.008 0.000 1.140 3 Q CA 0.158 55.965 55.803 0.007 0.000 1.077 3 Q CB 0.151 28.892 28.738 0.006 0.000 1.335 3 Q HN 0.095 8.370 8.270 0.008 0.000 0.610 4 N N -1.595 117.109 118.700 0.006 0.000 2.466 4 N HA 0.110 4.856 4.740 0.010 0.000 0.294 4 N C -0.211 175.302 175.510 0.006 0.000 1.129 4 N CA -0.261 52.793 53.050 0.006 0.000 0.931 4 N CB 1.619 40.107 38.487 0.001 0.000 1.193 4 N HN 0.113 8.495 8.380 0.004 0.000 0.500 5 T N 3.810 118.369 114.554 0.009 0.000 2.834 5 T HA -0.007 4.349 4.350 0.011 0.000 0.298 5 T C -0.128 174.572 174.700 -0.000 0.000 0.966 5 T CA 0.754 62.860 62.100 0.010 0.000 1.141 5 T CB 0.664 69.545 68.868 0.022 0.000 0.905 5 T HN 0.035 8.283 8.240 0.013 0.000 0.535 6 T N 7.060 121.613 114.554 -0.002 0.000 2.946 6 T HA -0.097 4.243 4.350 -0.016 0.000 0.311 6 T C -0.075 174.612 174.700 -0.023 0.000 1.063 6 T CA 0.732 62.825 62.100 -0.011 0.000 1.139 6 T CB 0.666 69.531 68.868 -0.005 0.000 0.994 6 T HN 0.077 8.319 8.240 0.003 0.000 0.547 7 E N 4.073 124.245 120.200 -0.046 0.000 2.373 7 E HA 0.102 4.396 4.350 -0.094 0.000 0.263 7 E C -1.179 175.385 176.600 -0.060 0.000 1.073 7 E CA -1.463 54.886 56.400 -0.086 0.000 0.894 7 E CB -0.055 29.560 29.700 -0.142 0.000 1.008 7 E HN 0.045 8.379 8.360 -0.044 0.000 0.420 8 P HA 0.054 4.470 4.420 -0.007 0.000 0.272 8 P C -1.698 175.599 177.300 -0.005 0.000 1.230 8 P CA 0.188 63.270 63.100 -0.030 0.000 0.788 8 P CB 0.663 32.341 31.700 -0.037 0.000 0.949 9 V N -2.476 117.444 119.914 0.011 0.000 3.114 9 V HA 0.167 4.303 4.120 0.027 0.000 0.308 9 V C -1.354 174.750 176.094 0.015 0.000 1.168 9 V CA -1.323 60.987 62.300 0.017 0.000 1.015 9 V CB 1.531 33.361 31.823 0.013 0.000 1.050 9 V HN -0.238 7.960 8.190 0.013 0.000 0.433 10 A N 1.644 124.469 122.820 0.008 0.000 1.745 10 A HA -0.083 4.236 4.320 -0.002 0.000 0.374 10 A C -1.159 176.433 177.584 0.013 0.000 0.861 10 A CA 0.435 52.475 52.037 0.006 0.000 0.509 10 A CB -0.657 18.349 19.000 0.010 0.000 2.176 10 A HN 0.380 8.532 8.150 0.004 0.000 0.304 11 A N 1.149 123.972 122.820 0.005 0.000 1.878 11 A HA 0.143 4.483 4.320 0.033 0.000 0.188 11 A C -0.922 176.670 177.584 0.014 0.000 2.104 11 A CA 0.379 52.427 52.037 0.018 0.000 1.140 11 A CB 1.033 20.041 19.000 0.013 0.000 1.057 11 A HN 0.267 8.413 8.150 -0.008 0.000 0.646 12 T N -4.471 110.084 114.554 0.001 0.000 5.051 12 T HA -0.092 4.256 4.350 -0.002 0.000 0.278 12 T C -1.117 173.580 174.700 -0.006 0.000 2.100 12 T CA 0.229 62.330 62.100 0.002 0.000 3.413 12 T CB 0.074 68.951 68.868 0.014 0.000 0.496 12 T HN -0.182 8.049 8.240 -0.014 0.000 0.661 13 E N 1.494 121.693 120.200 -0.001 0.000 2.283 13 E HA 0.205 4.552 4.350 -0.005 0.000 0.267 13 E C -1.057 175.510 176.600 -0.055 0.000 1.045 13 E CA -0.615 55.781 56.400 -0.007 0.000 0.884 13 E CB 0.947 30.665 29.700 0.030 0.000 1.106 13 E HN -0.083 8.284 8.360 0.011 0.000 0.408 14 T N -1.708 112.804 114.554 -0.070 0.000 2.908 14 T HA 0.222 4.454 4.350 -0.197 0.000 0.290 14 T C 0.846 175.452 174.700 -0.157 0.000 1.034 14 T CA -1.908 60.109 62.100 -0.138 0.000 1.010 14 T CB 2.154 70.957 68.868 -0.108 0.000 1.068 14 T HN -0.096 8.119 8.240 -0.042 0.000 0.481 15 L N 1.548 122.610 121.223 -0.269 0.000 2.081 15 L HA -0.405 3.875 4.340 -0.209 -0.065 0.212 15 L C 1.117 177.906 176.870 -0.135 0.000 1.080 15 L CA 2.432 57.128 54.840 -0.240 0.000 0.754 15 L CB -1.956 39.909 42.059 -0.324 0.000 0.893 15 L HN 0.619 8.626 8.230 -0.371 0.000 0.433 16 A N -4.420 118.331 122.820 -0.116 0.000 2.209 16 A HA -0.142 4.135 4.320 -0.072 0.000 0.212 16 A C 0.642 178.192 177.584 -0.058 0.000 1.158 16 A CA 1.361 53.352 52.037 -0.076 0.000 0.742 16 A CB -0.287 18.675 19.000 -0.063 0.000 0.790 16 A HN -0.266 7.780 8.150 -0.136 0.022 0.472 17 E N -3.539 116.627 120.200 -0.056 0.000 2.190 17 E HA -0.121 4.217 4.350 -0.021 0.000 0.191 17 E C 0.396 176.985 176.600 -0.018 0.000 0.978 17 E CA 0.567 56.951 56.400 -0.026 0.000 0.839 17 E CB 0.002 29.694 29.700 -0.013 0.000 0.787 17 E HN 0.058 8.140 8.360 -0.073 0.234 0.473 18 V N 2.316 122.209 119.914 -0.036 0.000 2.788 18 V HA -0.157 3.990 4.120 0.044 0.000 0.307 18 V C -2.126 173.896 176.094 -0.120 0.000 1.069 18 V CA -1.203 61.064 62.300 -0.055 0.000 1.173 18 V CB 0.428 32.145 31.823 -0.176 0.000 0.925 18 V HN -0.836 7.322 8.190 -0.052 0.000 0.492 19 P HA -0.027 4.285 4.420 -0.181 0.000 0.258 19 P C 0.218 177.255 177.300 -0.438 0.000 1.172 19 P CA 0.439 63.315 63.100 -0.373 0.000 0.762 19 P CB 0.406 31.675 31.700 -0.718 0.000 0.764 20 E N 4.940 125.031 120.200 -0.181 0.000 2.233 20 E HA -0.506 3.797 4.350 -0.078 0.000 0.199 20 E C 0.718 177.298 176.600 -0.033 0.000 1.004 20 E CA 3.051 59.417 56.400 -0.055 0.000 0.819 20 E CB -0.015 29.720 29.700 0.058 0.000 0.738 20 E HN 0.602 8.923 8.360 -0.066 0.000 0.478 21 H N -6.397 112.667 119.070 -0.011 0.000 2.470 21 H HA -0.120 4.431 4.556 -0.010 0.000 0.289 21 H C 1.501 176.829 175.328 0.001 0.000 1.033 21 H CA 1.646 57.690 56.048 -0.006 0.000 1.331 21 H CB -0.388 29.374 29.762 0.000 0.000 1.414 21 H HN -0.148 7.735 8.280 -0.584 0.047 0.545 22 V N -0.104 119.678 119.914 -0.219 0.000 2.346 22 V HA -0.305 3.821 4.120 0.010 0.000 0.244 22 V C 1.697 177.753 176.094 -0.063 0.000 1.037 22 V CA 3.057 65.293 62.300 -0.108 0.000 1.029 22 V CB 0.066 31.757 31.823 -0.220 0.000 0.663 22 V HN -0.032 7.741 8.190 -0.504 0.114 0.454 23 L N -4.254 116.877 121.223 -0.155 0.000 2.376 23 L HA -0.124 4.105 4.340 -0.184 0.000 0.219 23 L C 1.943 178.736 176.870 -0.128 0.000 1.133 23 L CA 2.718 57.462 54.840 -0.160 0.000 0.816 23 L CB -1.069 40.892 42.059 -0.164 0.000 0.933 23 L HN -0.894 7.214 8.230 -0.203 0.000 0.449 24 R N 0.294 120.750 120.500 -0.073 0.000 2.152 24 R HA -0.151 4.156 4.340 -0.054 0.000 0.232 24 R C 0.977 177.252 176.300 -0.041 0.000 1.117 24 R CA 1.655 57.730 56.100 -0.043 0.000 0.981 24 R CB -0.304 30.000 30.300 0.007 0.000 0.870 24 R HN -0.363 7.717 8.270 -0.066 0.151 0.451 25 G N -1.976 106.813 108.800 -0.019 0.000 4.291 25 G HA2 0.206 4.153 3.960 -0.021 0.000 0.304 25 G HA3 0.206 4.202 3.960 0.061 0.000 0.304 25 G C -1.894 172.964 174.900 -0.070 0.000 1.264 25 G CA -0.675 44.424 45.100 -0.000 0.000 1.039 25 G HN -0.530 7.735 8.290 0.005 0.029 0.578 26 L N 0.305 121.366 121.223 -0.270 0.000 2.453 26 L HA 0.092 3.800 4.340 -1.054 0.000 0.261 26 L C -0.740 175.801 176.870 -0.549 0.000 1.179 26 L CA -1.155 53.301 54.840 -0.641 0.000 0.813 26 L CB -0.418 41.256 42.059 -0.641 0.000 1.110 26 L HN -0.965 7.059 8.230 -0.216 0.076 0.466 27 P HA -0.201 3.793 4.420 -0.710 0.000 0.219 27 P C -0.693 176.279 177.300 -0.546 0.000 1.019 27 P CA 1.199 63.724 63.100 -0.958 0.000 0.984 27 P CB 0.231 30.718 31.700 -2.022 0.000 0.590 28 E N -1.901 118.006 120.200 -0.489 0.000 2.016 28 E HA -0.167 4.124 4.350 -0.098 0.000 0.190 28 E C 0.440 176.933 176.600 -0.179 0.000 0.985 28 E CA 2.150 58.446 56.400 -0.173 0.000 0.802 28 E CB 0.217 29.900 29.700 -0.027 0.000 0.762 28 E HN 0.372 8.320 8.360 -0.686 0.000 0.448 29 E N -6.275 113.797 120.200 -0.214 0.000 3.545 29 E HA 0.093 4.328 4.350 -0.192 0.000 0.137 29 E C -1.709 174.785 176.600 -0.177 0.000 0.961 29 E CA -0.776 55.521 56.400 -0.171 0.000 1.550 29 E CB -0.366 29.278 29.700 -0.094 0.000 1.080 29 E HN -0.119 8.097 8.360 -0.240 0.000 0.368 30 V N 0.628 120.374 119.914 -0.280 0.000 3.702 30 V HA -0.272 3.759 4.120 -0.148 0.000 0.300 30 V C -0.267 175.737 176.094 -0.149 0.000 1.142 30 V CA 2.216 64.368 62.300 -0.245 0.000 1.252 30 V CB 0.582 32.116 31.823 -0.482 0.000 1.086 30 V HN -0.226 7.730 8.190 -0.391 0.000 0.496 31 R N -0.245 120.239 120.500 -0.026 0.000 2.740 31 R HA 0.234 4.575 4.340 0.001 0.000 0.273 31 R C -2.086 174.343 176.300 0.215 0.000 0.998 31 R CA -2.058 54.091 56.100 0.081 0.000 0.900 31 R CB 4.187 34.598 30.300 0.185 0.000 1.223 31 R HN -0.271 8.010 8.270 0.019 0.000 0.466 32 L N 3.098 124.424 121.223 0.172 0.000 2.292 32 L HA 0.481 5.136 4.340 0.332 -0.115 0.284 32 L C -0.818 176.208 176.870 0.261 0.000 1.065 32 L CA -0.532 54.438 54.840 0.216 0.000 0.806 32 L CB 0.025 42.095 42.059 0.017 0.000 1.175 32 L HN 0.344 8.619 8.230 0.075 0.000 0.431 33 F N 2.890 122.946 119.950 0.176 0.000 2.565 33 F HA 0.447 4.938 4.527 -0.059 0.000 0.313 33 F C -2.211 173.687 175.800 0.163 0.000 1.091 33 F CA -2.602 55.378 58.000 -0.034 0.000 0.915 33 F CB 3.928 42.592 39.000 -0.560 0.000 1.208 33 F HN 1.042 9.634 8.300 0.683 0.118 0.453 34 P HA -0.045 4.514 4.420 0.194 -0.023 0.264 34 P C -0.011 177.533 177.300 0.407 0.000 1.179 34 P CA 0.108 63.329 63.100 0.202 0.000 0.763 34 P CB 0.001 31.751 31.700 0.083 0.000 0.806 35 S N 3.897 119.819 115.700 0.370 0.000 3.612 35 S HA -0.307 4.465 4.470 0.503 0.000 0.214 35 S C 0.275 175.085 174.600 0.350 0.000 1.178 35 S CA -0.624 57.809 58.200 0.388 0.000 1.121 35 S CB -1.410 61.951 63.200 0.270 0.000 1.344 35 S HN 0.733 9.060 8.310 0.289 0.156 0.447 36 A N 3.561 126.649 122.820 0.447 0.000 2.234 36 A HA -0.219 4.246 4.320 0.241 0.000 0.216 36 A C 0.483 178.285 177.584 0.363 0.000 1.167 36 A CA 2.137 54.391 52.037 0.362 0.000 0.698 36 A CB -0.531 18.682 19.000 0.355 0.000 0.779 36 A HN 0.937 9.290 8.150 0.567 0.137 0.475 37 V N -6.710 113.430 119.914 0.376 0.000 2.331 37 V HA -0.191 4.061 4.120 0.221 0.000 0.242 37 V C 0.396 176.592 176.094 0.170 0.000 1.034 37 V CA 1.532 63.970 62.300 0.231 0.000 1.027 37 V CB 0.246 32.147 31.823 0.130 0.000 0.667 37 V HN -0.627 7.681 8.190 0.440 0.146 0.457 38 D N -0.279 120.225 120.400 0.174 0.000 2.488 38 D HA -0.009 4.684 4.640 0.088 0.000 0.123 38 D C 0.028 176.393 176.300 0.109 0.000 1.487 38 D CA 0.389 54.460 54.000 0.119 0.000 1.423 38 D CB 0.467 41.333 40.800 0.109 0.000 2.171 38 D HN -0.584 7.911 8.370 0.209 0.000 0.257 39 K N -0.056 120.425 120.400 0.135 0.000 2.589 39 K HA -0.070 4.294 4.320 0.074 0.000 0.195 39 K C 0.705 177.369 176.600 0.106 0.000 1.040 39 K CA 0.198 56.550 56.287 0.107 0.000 0.950 39 K CB -0.777 31.791 32.500 0.114 0.000 0.781 39 K HN 0.154 8.510 8.250 0.176 0.000 0.486 40 T N -1.968 112.663 114.554 0.129 0.000 5.977 40 T HA -0.426 4.074 4.350 0.153 -0.058 0.338 40 T C -0.968 173.801 174.700 0.116 0.000 0.968 40 T CA 1.525 63.700 62.100 0.124 0.000 2.152 40 T CB -0.631 68.289 68.868 0.086 0.000 2.416 40 T HN -0.138 8.033 8.240 0.143 0.155 1.035 41 R N -2.852 117.725 120.500 0.127 0.000 1.996 41 R HA 0.087 4.480 4.340 0.089 0.000 0.120 41 R C -0.831 175.567 176.300 0.163 0.000 1.829 41 R CA -0.566 55.602 56.100 0.113 0.000 1.637 41 R CB 1.604 31.956 30.300 0.086 0.000 1.313 41 R HN -0.344 7.926 8.270 0.140 0.084 0.487 42 I N -1.607 119.088 120.570 0.207 0.000 2.359 42 I HA 0.043 4.389 4.170 0.252 -0.025 0.294 42 I C -1.304 175.089 176.117 0.460 0.000 0.987 42 I CA -0.518 60.964 61.300 0.304 0.000 1.225 42 I CB 0.558 38.744 38.000 0.311 0.000 1.366 42 I HN -0.122 8.198 8.210 0.184 0.000 0.466 43 G N 4.316 113.429 108.800 0.523 0.000 2.574 43 G HA2 0.608 4.889 3.960 0.535 0.000 0.299 43 G HA3 0.608 4.913 3.960 0.575 0.000 0.299 43 G C -3.121 172.161 174.900 0.637 0.000 1.298 43 G CA -1.877 43.567 45.100 0.574 0.000 0.952 43 G HN 0.836 9.226 8.290 0.502 0.201 0.477 44 V N 0.634 120.812 119.914 0.439 0.000 2.427 44 V HA 0.402 4.811 4.120 0.481 0.000 0.286 44 V C -1.994 174.230 176.094 0.217 0.000 1.034 44 V CA -1.910 60.636 62.300 0.411 0.000 0.893 44 V CB 1.783 33.870 31.823 0.440 0.000 0.982 44 V HN -0.355 8.048 8.190 0.356 0.000 0.452 45 W N 6.973 128.355 121.300 0.136 0.000 2.950 45 W HA 0.499 5.322 4.660 0.120 -0.091 0.340 45 W C -1.939 174.584 176.519 0.007 0.000 1.139 45 W CA -2.129 55.265 57.345 0.082 0.000 1.188 45 W CB 3.785 33.263 29.460 0.031 0.000 1.426 45 W HN 0.586 9.124 8.180 0.596 0.000 0.531 46 A N 0.741 123.708 122.820 0.246 0.000 2.488 46 A HA 0.178 4.547 4.320 0.082 0.000 0.249 46 A C -0.372 177.267 177.584 0.091 0.000 1.083 46 A CA 0.553 52.673 52.037 0.138 0.000 0.768 46 A CB 0.571 19.661 19.000 0.149 0.000 1.017 46 A HN 1.016 9.215 8.150 0.268 0.112 0.496 47 T N -1.638 112.932 114.554 0.028 0.000 2.958 47 T HA 0.041 4.375 4.350 -0.027 0.000 0.256 47 T C -0.945 173.753 174.700 -0.004 0.000 0.983 47 T CA 0.061 62.155 62.100 -0.010 0.000 0.924 47 T CB 0.769 69.622 68.868 -0.026 0.000 1.136 47 T HN 0.327 8.572 8.240 0.008 0.000 0.506 48 K N 1.357 121.763 120.400 0.010 0.000 2.306 48 K HA 0.472 4.801 4.320 0.016 0.000 0.236 48 K C -2.794 173.845 176.600 0.064 0.000 1.013 48 K CA -3.743 52.559 56.287 0.024 0.000 0.857 48 K CB -0.325 32.178 32.500 0.006 0.000 1.214 48 K HN -0.781 7.477 8.250 0.012 0.000 0.449 49 P HA 0.137 4.601 4.420 0.074 0.000 0.277 49 P C -0.833 176.539 177.300 0.121 0.000 1.240 49 P CA -0.507 62.641 63.100 0.081 0.000 0.798 49 P CB 0.846 32.581 31.700 0.058 0.000 0.979 50 I N 1.185 121.817 120.570 0.104 0.000 2.647 50 I HA 0.127 4.363 4.170 0.109 0.000 0.295 50 I C -1.443 174.694 176.117 0.034 0.000 1.078 50 I CA -0.789 60.566 61.300 0.092 0.000 1.048 50 I CB 3.833 41.906 38.000 0.122 0.000 1.239 50 I HN -0.348 7.912 8.210 0.084 0.000 0.421 51 L N 2.541 123.758 121.223 -0.010 0.000 2.333 51 L HA 0.486 4.828 4.340 0.004 0.000 0.269 51 L C -1.562 175.285 176.870 -0.040 0.000 1.010 51 L CA -2.580 52.251 54.840 -0.015 0.000 0.818 51 L CB 3.133 45.186 42.059 -0.009 0.000 1.306 51 L HN -0.062 8.142 8.230 -0.044 0.000 0.430 52 K N 0.161 120.550 120.400 -0.017 0.000 2.447 52 K HA -0.280 4.158 4.320 -0.006 -0.122 0.281 52 K C 0.741 177.327 176.600 -0.024 0.000 1.031 52 K CA 0.643 56.922 56.287 -0.013 0.000 1.019 52 K CB -0.825 31.674 32.500 -0.002 0.000 0.918 52 K HN 0.087 8.333 8.250 -0.006 0.000 0.476 53 G N 4.020 112.809 108.800 -0.018 0.000 2.179 53 G HA2 -0.495 3.741 3.960 0.034 0.000 0.220 53 G HA3 -0.495 3.454 3.960 -0.018 0.000 0.220 53 G C -1.210 173.651 174.900 -0.066 0.000 0.990 53 G CA -0.130 44.962 45.100 -0.012 0.000 0.646 53 G HN 1.518 9.662 8.290 -0.003 0.144 0.517 54 K N 0.325 120.635 120.400 -0.148 0.000 2.494 54 K HA -0.221 3.961 4.320 -0.231 0.000 0.273 54 K C -0.931 175.499 176.600 -0.282 0.000 0.970 54 K CA 0.266 56.368 56.287 -0.309 0.000 0.963 54 K CB 0.673 32.781 32.500 -0.653 0.000 0.913 54 K HN -0.675 7.439 8.250 -0.130 0.059 0.502 55 K N 3.978 124.241 120.400 -0.229 0.000 2.507 55 K HA 0.176 4.590 4.320 -0.006 -0.098 0.253 55 K C -1.343 175.424 176.600 0.278 0.000 0.969 55 K CA -0.665 55.620 56.287 -0.003 0.000 0.908 55 K CB 1.094 33.596 32.500 0.002 0.000 1.127 55 K HN 0.027 8.141 8.250 -0.227 0.000 0.437 56 F N 5.615 125.744 119.950 0.298 0.000 2.449 56 F HA 0.224 4.935 4.527 0.306 0.000 0.342 56 F C -1.160 174.831 175.800 0.319 0.000 1.127 56 F CA -2.278 55.926 58.000 0.340 0.000 0.975 56 F CB 1.996 41.228 39.000 0.387 0.000 1.146 56 F HN 1.098 9.473 8.300 0.308 0.110 0.444 57 G N 1.983 111.022 108.800 0.399 0.000 2.347 57 G HA2 -0.136 3.856 3.960 0.054 0.000 0.224 57 G HA3 -0.136 3.639 3.960 -0.308 0.000 0.224 57 G C -2.956 171.782 174.900 -0.269 0.000 1.318 57 G CA 0.124 45.189 45.100 -0.058 0.000 1.016 57 G HN -0.185 8.389 8.290 0.474 0.000 0.469 58 P HA 0.179 3.923 4.420 -1.243 -0.070 0.281 58 P C -1.579 175.495 177.300 -0.376 0.000 1.249 58 P CA -1.179 61.366 63.100 -0.924 0.000 0.810 58 P CB 0.747 31.894 31.700 -0.921 0.000 1.008 59 F N 3.584 123.272 119.950 -0.437 0.000 2.533 59 F HA -0.187 4.058 4.527 -0.470 0.000 0.378 59 F C 1.147 176.829 175.800 -0.197 0.000 1.070 59 F CA -0.529 57.253 58.000 -0.364 0.000 1.172 59 F CB 0.485 39.281 39.000 -0.339 0.000 1.085 59 F HN 0.185 8.273 8.300 -0.181 0.104 0.552 60 V N 3.005 122.437 119.914 -0.804 0.000 2.258 60 V HA -0.425 3.440 4.120 -0.424 0.000 0.259 60 V C 0.435 175.980 176.094 -0.916 0.000 1.076 60 V CA 2.155 64.016 62.300 -0.733 0.000 1.084 60 V CB -0.323 31.156 31.823 -0.573 0.000 0.706 60 V HN -0.592 7.522 8.190 -0.498 -0.222 0.461 61 G N -0.951 106.772 108.800 -1.794 0.000 2.505 61 G HA2 -0.373 3.161 3.960 -0.711 0.000 0.191 61 G HA3 -0.373 3.253 3.960 -0.557 0.000 0.191 61 G C -1.511 173.211 174.900 -0.297 0.000 0.542 61 G CA -0.174 44.380 45.100 -0.910 0.000 0.917 61 G HN -0.145 6.283 8.290 -3.102 0.000 0.336 62 D N 1.183 121.495 120.400 -0.147 0.000 2.210 62 D HA -0.044 4.545 4.640 -0.086 0.000 0.249 62 D C -0.990 175.302 176.300 -0.012 0.000 1.062 62 D CA -0.700 53.258 54.000 -0.069 0.000 0.891 62 D CB 2.146 42.916 40.800 -0.051 0.000 1.186 62 D HN -0.305 7.961 8.370 -0.097 0.045 0.432 63 K N 2.885 123.263 120.400 -0.036 0.000 2.267 63 K HA 0.179 4.653 4.320 -0.022 -0.167 0.282 63 K C -0.769 175.792 176.600 -0.066 0.000 1.078 63 K CA -0.223 56.024 56.287 -0.066 0.000 0.903 63 K CB 0.492 32.879 32.500 -0.188 0.000 1.111 63 K HN 0.285 8.506 8.250 -0.049 0.000 0.475 64 K N 5.847 126.228 120.400 -0.032 0.000 2.495 64 K HA 0.394 4.691 4.320 -0.038 0.000 0.268 64 K C -2.384 174.212 176.600 -0.006 0.000 1.008 64 K CA -2.163 54.111 56.287 -0.021 0.000 0.882 64 K CB 2.905 35.404 32.500 -0.002 0.000 1.443 64 K HN 0.661 8.909 8.250 -0.003 0.000 0.447 65 K N -1.497 118.902 120.400 -0.002 0.000 2.154 65 K HA 0.094 4.426 4.320 0.020 0.000 0.264 65 K C 1.784 178.399 176.600 0.025 0.000 1.008 65 K CA -0.389 55.907 56.287 0.014 0.000 0.937 65 K CB 0.364 32.870 32.500 0.009 0.000 1.002 65 K HN 0.221 8.467 8.250 -0.007 0.000 0.469 66 R N 3.937 124.459 120.500 0.038 0.000 2.200 66 R HA -0.316 4.046 4.340 0.036 0.000 0.234 66 R C 0.823 177.135 176.300 0.020 0.000 1.127 66 R CA 2.892 59.013 56.100 0.035 0.000 0.989 66 R CB -0.402 29.924 30.300 0.043 0.000 0.869 66 R HN 0.212 8.511 8.270 0.048 0.000 0.459 67 S N -2.526 113.184 115.700 0.017 0.000 2.434 67 S HA -0.242 4.233 4.470 0.009 0.000 0.243 67 S C 0.183 174.787 174.600 0.007 0.000 1.045 67 S CA 2.231 60.437 58.200 0.010 0.000 1.019 67 S CB -0.159 63.046 63.200 0.008 0.000 0.811 67 S HN 0.023 8.305 8.310 0.019 0.039 0.485 68 Q N -1.311 118.495 119.800 0.009 0.000 2.582 68 Q HA 0.082 4.425 4.340 0.006 0.000 0.173 68 Q C -0.826 175.178 176.000 0.006 0.000 1.068 68 Q CA -0.516 55.292 55.803 0.008 0.000 0.917 68 Q CB 0.961 29.706 28.738 0.012 0.000 2.945 68 Q HN -0.533 7.691 8.270 0.013 0.054 0.448 69 V N -2.738 117.180 119.914 0.007 0.000 3.718 69 V HA -0.389 3.733 4.120 0.004 0.000 0.530 69 V C -1.439 174.650 176.094 -0.009 0.000 0.682 69 V CA 1.810 64.109 62.300 -0.003 0.000 2.090 69 V CB -0.209 31.604 31.823 -0.016 0.000 2.494 69 V HN 0.322 8.520 8.190 0.013 0.000 0.517 70 K N 4.258 124.648 120.400 -0.017 0.000 2.556 70 K HA 0.096 4.400 4.320 -0.028 0.000 0.322 70 K C -1.169 175.406 176.600 -0.043 0.000 1.420 70 K CA -0.635 55.636 56.287 -0.026 0.000 1.044 70 K CB 0.085 32.572 32.500 -0.021 0.000 1.427 70 K HN 0.112 8.352 8.250 -0.017 0.000 0.509 71 N N 1.630 120.296 118.700 -0.058 0.000 2.725 71 N HA -0.334 4.347 4.740 -0.098 0.000 0.256 71 N C -1.857 173.606 175.510 -0.077 0.000 1.087 71 N CA 0.397 53.388 53.050 -0.099 0.000 0.690 71 N CB -0.125 38.278 38.487 -0.141 0.000 0.891 71 N HN 0.253 8.604 8.380 -0.048 0.000 0.553 72 N N -2.462 116.228 118.700 -0.018 0.000 3.229 72 N HA 0.258 5.141 4.740 0.239 0.000 0.315 72 N C -0.736 174.745 175.510 -0.049 0.000 1.520 72 N CA -0.739 52.338 53.050 0.044 0.000 0.769 72 N CB 2.402 40.873 38.487 -0.026 0.000 1.766 72 N HN -0.439 7.915 8.380 -0.043 0.000 0.618 73 V N -3.694 115.878 119.914 -0.569 0.000 3.141 73 V HA 0.287 4.080 4.120 -0.544 0.000 0.225 73 V C 1.253 176.521 176.094 -1.378 0.000 1.352 73 V CA 1.080 62.879 62.300 -0.835 0.000 1.316 73 V CB 0.736 31.990 31.823 -0.949 0.000 1.126 73 V HN -0.022 7.603 8.190 -0.942 0.000 0.493 74 Y N 0.600 120.414 120.300 -0.810 0.000 2.627 74 Y HA -0.137 3.726 4.550 -1.145 0.000 0.360 74 Y C -1.673 173.558 175.900 -1.115 0.000 1.194 74 Y CA -0.112 57.248 58.100 -1.233 0.000 1.283 74 Y CB -2.848 34.814 38.460 -1.331 0.000 1.229 74 Y HN -0.647 6.283 8.280 -2.502 -0.151 0.476 75 M N -2.839 115.827 119.600 -1.558 0.000 2.433 75 M HA 1.049 5.502 4.480 -0.526 -0.288 0.290 75 M C -1.515 173.946 176.300 -1.399 0.000 1.173 75 M CA -2.429 52.242 55.300 -1.048 0.000 0.905 75 M CB 3.173 35.529 32.600 -0.407 0.000 1.692 75 M HN -0.158 6.760 8.290 -1.983 0.182 0.462 76 W N -1.859 119.546 121.300 0.175 0.000 3.059 76 W HA 0.302 5.052 4.660 0.151 0.000 0.329 76 W C -2.161 174.484 176.519 0.209 0.000 1.246 76 W CA -0.890 56.561 57.345 0.176 0.000 1.190 76 W CB 1.269 30.837 29.460 0.181 0.000 1.423 76 W HN 0.093 8.292 8.180 0.032 0.000 0.571 77 E N 1.747 122.232 120.200 0.475 0.000 2.156 77 E HA 0.702 5.485 4.350 0.398 -0.194 0.279 77 E C -0.853 176.064 176.600 0.528 0.000 0.965 77 E CA -1.216 55.456 56.400 0.454 0.000 0.789 77 E CB 1.746 31.694 29.700 0.414 0.000 1.098 77 E HN 0.087 8.733 8.360 0.477 0.000 0.397 78 V N 4.576 124.766 119.914 0.459 0.000 2.760 78 V HA 0.298 4.558 4.120 0.233 0.000 0.309 78 V C -1.722 174.454 176.094 0.136 0.000 1.077 78 V CA -2.446 60.025 62.300 0.286 0.000 0.910 78 V CB 2.598 34.573 31.823 0.255 0.000 1.008 78 V HN 1.185 9.517 8.190 0.433 0.118 0.424 79 Y N 7.670 127.635 120.300 -0.558 0.000 2.402 79 Y HA -0.076 4.304 4.550 -0.564 -0.169 0.333 79 Y C -1.205 174.530 175.900 -0.275 0.000 1.076 79 Y CA -0.960 56.696 58.100 -0.741 0.000 1.299 79 Y CB 0.341 37.907 38.460 -1.490 0.000 1.197 79 Y HN 0.208 8.186 8.280 -0.504 0.000 0.517 80 Y N 8.565 128.299 120.300 -0.945 0.000 2.320 80 Y HA 0.328 4.680 4.550 -0.330 0.000 0.334 80 Y C -1.351 174.061 175.900 -0.813 0.000 1.055 80 Y CA -1.998 55.731 58.100 -0.619 0.000 1.143 80 Y CB 0.641 38.878 38.460 -0.373 0.000 1.193 80 Y HN 1.259 9.022 8.280 -0.620 0.144 0.477 81 P HA 0.115 4.598 4.420 0.105 0.000 0.253 81 P C -1.496 175.782 177.300 -0.035 0.000 1.281 81 P CA 0.629 63.712 63.100 -0.028 0.000 0.792 81 P CB -0.341 31.384 31.700 0.041 0.000 1.193 82 N N -2.979 115.692 118.700 -0.047 0.000 2.166 82 N HA 0.102 4.844 4.740 0.003 0.000 0.213 82 N C -0.913 174.580 175.510 -0.029 0.000 1.222 82 N CA 0.724 53.776 53.050 0.003 0.000 0.900 82 N CB 1.868 40.397 38.487 0.070 0.000 1.055 82 N HN 0.095 8.281 8.380 -0.064 0.156 0.515 83 L N -8.072 113.092 121.223 -0.098 0.000 4.639 83 L HA 0.310 4.612 4.340 -0.063 0.000 0.462 83 L C -0.289 176.488 176.870 -0.156 0.000 1.019 83 L CA 0.116 54.892 54.840 -0.105 0.000 1.733 83 L CB 1.232 43.228 42.059 -0.104 0.000 1.673 83 L HN -0.511 7.502 8.230 -0.171 0.114 0.613 84 G N 0.295 108.861 108.800 -0.391 0.000 2.428 84 G HA2 -0.212 3.376 3.960 -0.620 0.000 0.202 84 G HA3 -0.212 3.725 3.960 -0.040 0.000 0.202 84 G C -1.689 172.997 174.900 -0.358 0.000 1.247 84 G CA -0.639 44.226 45.100 -0.392 0.000 1.020 84 G HN -0.343 7.500 8.290 -0.572 0.104 0.529 85 W N 1.614 122.946 121.300 0.053 0.000 2.368 85 W HA 0.131 4.930 4.660 0.231 0.000 0.316 85 W C -0.340 176.218 176.519 0.065 0.000 1.375 85 W CA 0.535 57.971 57.345 0.152 0.000 1.261 85 W CB 0.113 29.689 29.460 0.193 0.000 1.298 85 W HN 0.143 8.607 8.180 0.473 0.000 0.539 86 M N 3.101 122.856 119.600 0.258 0.000 2.690 86 M HA 0.364 4.892 4.480 0.081 0.000 0.302 86 M C -1.959 174.456 176.300 0.193 0.000 1.234 86 M CA -2.753 52.606 55.300 0.097 0.000 0.853 86 M CB 3.847 36.293 32.600 -0.257 0.000 1.748 86 M HN 1.057 9.382 8.290 0.291 0.139 0.469 87 C N -1.042 118.327 119.300 0.114 0.000 2.351 87 C HA 0.649 5.435 4.460 0.236 -0.185 0.326 87 C C -0.824 174.246 174.990 0.134 0.000 1.272 87 C CA -2.290 56.822 59.018 0.157 0.000 1.650 87 C CB 1.152 28.958 27.740 0.110 0.000 2.257 87 C HN 0.445 8.697 8.230 0.037 0.000 0.505 88 I N 4.260 124.970 120.570 0.234 0.000 2.330 88 I HA 0.300 4.723 4.170 0.153 -0.162 0.286 88 I C -2.123 174.149 176.117 0.260 0.000 1.025 88 I CA -0.335 61.118 61.300 0.254 0.000 1.197 88 I CB 1.706 39.948 38.000 0.405 0.000 1.358 88 I HN 1.054 9.337 8.210 0.303 0.108 0.467 89 D N 8.766 129.271 120.400 0.175 0.000 2.787 89 D HA 0.513 5.494 4.640 0.276 -0.175 0.246 89 D C -1.926 174.492 176.300 0.196 0.000 1.150 89 D CA -2.101 52.019 54.000 0.200 0.000 0.864 89 D CB 3.747 44.603 40.800 0.094 0.000 1.481 89 D HN 0.745 9.095 8.370 0.111 0.087 0.509 90 A N 4.399 127.447 122.820 0.379 0.000 2.605 90 A HA 0.311 4.678 4.320 0.079 0.000 0.293 90 A C -2.483 175.215 177.584 0.190 0.000 1.216 90 A CA -0.134 52.019 52.037 0.194 0.000 0.742 90 A CB 1.618 20.591 19.000 -0.045 0.000 1.170 90 A HN -0.222 8.337 8.150 0.681 0.000 0.443 91 T N 0.339 114.946 114.554 0.088 0.000 3.585 91 T HA 0.136 4.414 4.350 -0.120 0.000 0.252 91 T C -2.090 172.592 174.700 -0.030 0.000 1.382 91 T CA -1.260 60.848 62.100 0.015 0.000 1.584 91 T CB -0.233 68.715 68.868 0.132 0.000 0.892 91 T HN -0.126 8.168 8.240 0.076 -0.008 0.671 92 D N 2.425 122.798 120.400 -0.045 0.000 2.609 92 D HA 0.220 4.832 4.640 -0.048 0.000 0.239 92 D C -1.644 174.665 176.300 0.015 0.000 1.229 92 D CA -1.888 52.097 54.000 -0.024 0.000 0.808 92 D CB 2.847 43.653 40.800 0.009 0.000 1.448 92 D HN -0.553 7.790 8.370 -0.044 0.000 0.433 93 P HA -0.072 4.498 4.420 0.249 0.000 0.217 93 P C -0.378 177.009 177.300 0.145 0.000 1.151 93 P CA 1.329 64.512 63.100 0.139 0.000 0.828 93 P CB 0.711 32.485 31.700 0.124 0.000 0.788 94 E N -2.404 117.882 120.200 0.143 0.000 2.076 94 E HA -0.158 4.398 4.350 0.344 0.000 0.190 94 E C 1.110 177.782 176.600 0.120 0.000 0.979 94 E CA 2.093 58.602 56.400 0.182 0.000 0.807 94 E CB -0.783 28.982 29.700 0.107 0.000 0.761 94 E HN 0.490 8.911 8.360 0.101 0.000 0.454 95 K N -3.431 117.006 120.400 0.062 0.000 2.355 95 K HA 0.093 4.421 4.320 0.014 0.000 0.198 95 K C -0.416 176.179 176.600 -0.008 0.000 1.039 95 K CA -0.539 55.758 56.287 0.018 0.000 1.075 95 K CB 0.885 33.385 32.500 -0.000 0.000 0.870 95 K HN -0.304 7.980 8.250 0.055 0.000 0.540 96 G N 0.286 109.098 108.800 0.019 0.000 2.422 96 G HA2 0.301 4.232 3.960 -0.048 0.000 0.317 96 G HA3 0.301 4.345 3.960 -0.016 -0.094 0.317 96 G C -2.301 172.629 174.900 0.052 0.000 1.210 96 G CA -1.353 43.746 45.100 -0.002 0.000 0.930 96 G HN -0.246 7.937 8.290 0.049 0.136 0.468 97 N N 3.429 122.123 118.700 -0.009 0.000 2.271 97 N HA -0.146 4.631 4.740 0.061 0.000 0.276 97 N C 0.777 176.332 175.510 0.074 0.000 1.292 97 N CA -0.327 52.735 53.050 0.020 0.000 0.934 97 N CB 0.758 39.219 38.487 -0.044 0.000 1.037 97 N HN 0.157 8.488 8.380 -0.082 0.000 0.483 98 W N -2.182 119.085 121.300 -0.055 0.000 2.476 98 W HA -0.132 4.327 4.660 -0.336 0.000 0.281 98 W C 0.846 177.396 176.519 0.051 0.000 1.230 98 W CA 1.500 58.777 57.345 -0.114 0.000 1.287 98 W CB -1.018 28.328 29.460 -0.189 0.000 1.108 98 W HN 0.260 8.556 8.180 0.193 0.000 0.567 99 L N 1.033 121.481 121.223 -1.292 0.000 2.187 99 L HA -0.382 2.958 4.340 -1.668 0.000 0.213 99 L C 1.997 178.437 176.870 -0.717 0.000 1.100 99 L CA 3.458 57.519 54.840 -1.297 0.000 0.765 99 L CB -0.721 40.645 42.059 -1.155 0.000 0.904 99 L HN -0.385 7.082 8.230 -1.484 -0.128 0.437 100 R N -1.907 118.219 120.500 -0.624 0.000 2.237 100 R HA -0.290 2.286 4.340 -2.939 0.000 0.219 100 R C 0.438 176.194 176.300 -0.906 0.000 1.080 100 R CA 1.618 56.940 56.100 -1.296 0.000 0.995 100 R CB -1.124 28.837 30.300 -0.565 0.000 0.875 100 R HN -0.665 7.261 8.270 -0.332 0.145 0.462 101 Y N -4.687 115.407 120.300 -0.343 0.000 2.466 101 Y HA -0.022 4.538 4.550 0.017 0.000 0.272 101 Y C -0.231 175.735 175.900 0.109 0.000 1.169 101 Y CA -0.056 58.038 58.100 -0.009 0.000 1.285 101 Y CB -0.204 38.328 38.460 0.121 0.000 1.078 101 Y HN 0.005 8.185 8.280 0.205 0.223 0.523 102 V N 1.123 121.180 119.914 0.238 0.000 2.508 102 V HA -0.175 4.054 4.120 0.183 0.000 0.281 102 V C 0.257 176.345 176.094 -0.011 0.000 1.041 102 V CA 0.578 62.989 62.300 0.186 0.000 1.016 102 V CB -0.943 31.000 31.823 0.201 0.000 0.984 102 V HN -0.635 7.442 8.190 0.114 0.181 0.478 103 N N 6.688 125.372 118.700 -0.026 0.000 2.477 103 N HA -0.014 4.799 4.740 0.122 0.000 0.284 103 N C -1.344 174.048 175.510 -0.197 0.000 1.353 103 N CA -0.397 52.694 53.050 0.068 0.000 0.907 103 N CB 1.419 40.072 38.487 0.277 0.000 1.096 103 N HN -0.256 8.129 8.380 0.009 0.000 0.479 104 W N -3.896 117.406 121.300 0.003 0.000 2.902 104 W HA 0.420 5.399 4.660 0.054 -0.286 0.346 104 W C -0.873 175.630 176.519 -0.027 0.000 1.139 104 W CA -1.321 56.026 57.345 0.004 0.000 1.139 104 W CB 3.791 33.230 29.460 -0.034 0.000 1.439 104 W HN -0.023 8.525 8.180 0.613 0.000 0.558 105 A N 1.237 124.167 122.820 0.183 0.000 3.774 105 A HA 0.183 4.606 4.320 0.032 -0.084 0.171 105 A C -1.034 176.403 177.584 -0.246 0.000 1.655 105 A CA 0.144 52.182 52.037 0.002 0.000 1.543 105 A CB 1.593 20.681 19.000 0.146 0.000 1.659 105 A HN 0.264 8.578 8.150 0.272 0.000 0.636 106 C N -5.892 113.133 119.300 -0.458 0.000 3.673 106 C HA 0.263 4.388 4.460 -0.559 0.000 0.493 106 C C -1.608 172.943 174.990 -0.733 0.000 1.181 106 C CA 0.431 59.135 59.018 -0.523 0.000 2.391 106 C CB 1.306 28.904 27.740 -0.236 0.000 3.147 106 C HN 0.129 8.138 8.230 -0.368 0.000 0.434 107 S N -0.014 115.468 115.700 -0.363 0.000 2.835 107 S HA 0.018 4.337 4.470 -0.252 0.000 0.140 107 S C -0.498 174.286 174.600 0.307 0.000 1.131 107 S CA 0.516 58.664 58.200 -0.087 0.000 1.110 107 S CB 1.346 64.501 63.200 -0.075 0.000 1.683 107 S HN -0.084 8.127 8.310 -0.165 0.000 0.473 108 G N 3.935 113.116 108.800 0.635 0.000 2.317 108 G HA2 -0.323 3.959 3.960 0.536 0.000 0.265 108 G HA3 -0.323 3.920 3.960 0.472 0.000 0.265 108 G C -0.121 174.936 174.900 0.262 0.000 0.983 108 G CA 1.935 47.328 45.100 0.489 0.000 0.641 108 G HN 0.169 9.065 8.290 1.010 0.000 0.556 109 E N -1.723 118.589 120.200 0.187 0.000 2.230 109 E HA -0.082 4.335 4.350 0.111 0.000 0.192 109 E C 0.102 176.765 176.600 0.105 0.000 0.987 109 E CA 1.567 58.038 56.400 0.117 0.000 0.841 109 E CB 0.061 29.807 29.700 0.077 0.000 0.783 109 E HN 0.123 8.421 8.360 0.179 0.169 0.481 110 E N -3.545 116.724 120.200 0.114 0.000 2.474 110 E HA -0.060 4.343 4.350 0.088 0.000 0.215 110 E C -0.522 176.152 176.600 0.124 0.000 0.867 110 E CA -0.159 56.298 56.400 0.094 0.000 1.135 110 E CB 0.492 30.226 29.700 0.056 0.000 1.147 110 E HN -0.464 7.945 8.360 0.135 0.032 0.534 111 Q N 0.091 120.010 119.800 0.198 0.000 2.283 111 Q HA -0.199 4.259 4.340 0.196 0.000 0.301 111 Q C -0.289 175.816 176.000 0.174 0.000 1.063 111 Q CA 1.310 57.255 55.803 0.236 0.000 0.952 111 Q CB 0.329 29.310 28.738 0.404 0.000 1.166 111 Q HN -0.206 8.207 8.270 0.239 0.000 0.381 112 N N 3.147 121.928 118.700 0.135 0.000 2.332 112 N HA 0.196 5.013 4.740 0.129 0.000 0.190 112 N C -0.236 175.348 175.510 0.122 0.000 1.117 112 N CA 0.003 53.131 53.050 0.131 0.000 0.883 112 N CB 1.673 40.243 38.487 0.139 0.000 1.089 112 N HN -0.028 8.423 8.380 0.117 0.000 0.480 113 L N 0.425 121.691 121.223 0.072 0.000 2.381 113 L HA 0.800 5.384 4.340 -0.016 -0.254 0.268 113 L C -2.391 174.353 176.870 -0.210 0.000 0.997 113 L CA -0.556 54.245 54.840 -0.066 0.000 0.818 113 L CB 3.475 45.513 42.059 -0.035 0.000 1.310 113 L HN -0.179 8.089 8.230 0.063 0.000 0.416 114 F N 1.025 120.767 119.950 -0.347 0.000 2.529 114 F HA 0.703 5.108 4.527 -0.290 -0.052 0.320 114 F C -3.244 172.286 175.800 -0.450 0.000 1.118 114 F CA -4.020 53.781 58.000 -0.331 0.000 0.915 114 F CB 1.821 40.701 39.000 -0.201 0.000 1.161 114 F HN 0.248 8.352 8.300 -0.481 -0.092 0.445 115 P HA -0.149 3.933 4.420 -0.563 0.000 0.261 115 P C -1.854 175.306 177.300 -0.233 0.000 1.183 115 P CA 0.604 63.458 63.100 -0.410 0.000 0.761 115 P CB 0.183 31.728 31.700 -0.259 0.000 0.785 116 L N 5.188 126.203 121.223 -0.347 0.000 2.464 116 L HA 0.329 4.680 4.340 0.018 0.000 0.266 116 L C -2.234 174.540 176.870 -0.161 0.000 0.965 116 L CA -0.809 53.952 54.840 -0.132 0.000 0.833 116 L CB 4.312 46.295 42.059 -0.127 0.000 1.296 116 L HN -0.076 7.911 8.230 -0.405 0.000 0.405 117 E N 6.115 126.255 120.200 -0.099 0.000 2.113 117 E HA 0.447 4.892 4.350 -0.097 -0.153 0.273 117 E C -0.981 175.613 176.600 -0.009 0.000 0.924 117 E CA -0.812 55.546 56.400 -0.070 0.000 0.764 117 E CB 0.552 30.226 29.700 -0.044 0.000 1.104 117 E HN 0.226 8.556 8.360 -0.051 0.000 0.406 118 I N -0.488 120.096 120.570 0.023 0.000 2.534 118 I HA 0.329 4.495 4.170 -0.006 0.000 0.288 118 I C -0.505 175.626 176.117 0.023 0.000 1.077 118 I CA -1.248 60.063 61.300 0.019 0.000 1.051 118 I CB 2.978 40.983 38.000 0.009 0.000 1.234 118 I HN 1.021 9.144 8.210 0.048 0.115 0.425 119 N N 5.726 124.416 118.700 -0.017 0.000 2.714 119 N HA -0.361 4.343 4.740 -0.060 0.000 0.252 119 N C -0.644 174.828 175.510 -0.064 0.000 1.014 119 N CA 1.261 54.289 53.050 -0.037 0.000 0.735 119 N CB -0.405 38.077 38.487 -0.008 0.000 0.924 119 N HN 0.781 9.145 8.380 -0.027 0.000 0.540 120 R N -9.411 111.033 120.500 -0.093 0.000 3.641 120 R HA -0.395 3.878 4.340 -0.112 0.000 0.286 120 R C -1.797 174.491 176.300 -0.020 0.000 1.153 120 R CA 0.926 56.942 56.100 -0.140 0.000 0.775 120 R CB -2.959 27.101 30.300 -0.401 0.000 1.215 120 R HN 0.312 8.535 8.270 -0.079 -0.000 0.474 121 A N -4.409 118.429 122.820 0.030 0.000 2.449 121 A HA 0.385 4.741 4.320 0.061 0.000 0.302 121 A C -2.561 175.070 177.584 0.078 0.000 1.048 121 A CA -1.349 50.728 52.037 0.067 0.000 0.708 121 A CB 3.633 22.692 19.000 0.098 0.000 1.274 121 A HN -0.226 7.805 8.150 0.024 0.134 0.410 122 I N 2.042 122.651 120.570 0.064 0.000 2.307 122 I HA 0.867 5.236 4.170 -0.097 -0.257 0.289 122 I C -0.723 175.395 176.117 0.000 0.000 1.021 122 I CA -2.830 58.467 61.300 -0.005 0.000 1.224 122 I CB -0.794 37.230 38.000 0.042 0.000 1.376 122 I HN 0.694 8.957 8.210 0.087 0.000 0.470 123 Y N 8.034 128.312 120.300 -0.036 0.000 2.453 123 Y HA -0.020 4.571 4.550 0.068 0.000 0.326 123 Y C -1.039 174.904 175.900 0.071 0.000 1.186 123 Y CA -0.464 57.643 58.100 0.011 0.000 1.200 123 Y CB 3.694 42.122 38.460 -0.054 0.000 1.247 123 Y HN 0.402 8.768 8.280 0.145 0.000 0.482 124 Y N 0.505 120.786 120.300 -0.033 0.000 2.341 124 Y HA 0.286 4.788 4.550 -0.366 -0.172 0.338 124 Y C -1.289 174.517 175.900 -0.156 0.000 0.965 124 Y CA -2.103 55.904 58.100 -0.156 0.000 1.108 124 Y CB 2.461 40.919 38.460 -0.004 0.000 1.180 124 Y HN 0.725 9.221 8.280 0.361 0.000 0.458 125 K N 3.490 123.617 120.400 -0.454 0.000 2.395 125 K HA 0.864 5.240 4.320 -0.168 -0.156 0.247 125 K C -0.914 175.636 176.600 -0.083 0.000 0.973 125 K CA -2.239 53.857 56.287 -0.318 0.000 0.828 125 K CB 4.460 36.673 32.500 -0.479 0.000 1.272 125 K HN -0.092 7.674 8.250 -0.915 -0.065 0.439 126 T N 0.086 114.619 114.554 -0.034 0.000 2.756 126 T HA 0.632 5.259 4.350 0.094 -0.221 0.290 126 T C 0.589 175.341 174.700 0.086 0.000 0.985 126 T CA -2.176 59.945 62.100 0.035 0.000 0.955 126 T CB 1.479 70.309 68.868 -0.063 0.000 0.930 126 T HN 0.492 8.545 8.240 -0.122 0.114 0.451 127 L N 4.724 126.027 121.223 0.133 0.000 2.554 127 L HA 0.092 4.460 4.340 0.045 0.000 0.226 127 L C -0.511 176.384 176.870 0.043 0.000 1.137 127 L CA 0.980 55.859 54.840 0.065 0.000 0.863 127 L CB -0.279 41.792 42.059 0.019 0.000 0.985 127 L HN 0.650 8.983 8.230 0.171 0.000 0.451 128 K N -5.256 115.177 120.400 0.055 0.000 2.542 128 K HA 0.388 4.728 4.320 0.033 0.000 0.259 128 K C -2.735 173.892 176.600 0.045 0.000 0.932 128 K CA -3.851 52.465 56.287 0.048 0.000 0.820 128 K CB -0.213 32.326 32.500 0.064 0.000 1.345 128 K HN -0.800 7.434 8.250 0.068 0.056 0.432 129 P HA -0.117 4.359 4.420 0.032 -0.037 0.266 129 P C -1.015 176.320 177.300 0.059 0.000 1.195 129 P CA 0.063 63.187 63.100 0.040 0.000 0.768 129 P CB 0.355 32.075 31.700 0.034 0.000 0.838 130 I N -0.712 119.903 120.570 0.074 0.000 2.509 130 I HA 0.141 4.361 4.170 0.083 0.000 0.293 130 I C -1.262 174.907 176.117 0.087 0.000 1.020 130 I CA -1.783 59.571 61.300 0.090 0.000 1.088 130 I CB 2.994 41.064 38.000 0.117 0.000 1.267 130 I HN -0.684 7.570 8.210 0.074 0.000 0.430 131 A N 4.972 127.841 122.820 0.081 0.000 2.328 131 A HA 0.398 4.754 4.320 0.060 0.000 0.284 131 A C -2.601 175.027 177.584 0.074 0.000 1.160 131 A CA -3.337 48.741 52.037 0.068 0.000 0.818 131 A CB -0.483 18.551 19.000 0.056 0.000 1.087 131 A HN 0.326 8.526 8.150 0.082 0.000 0.504 132 P HA -0.475 4.070 4.420 0.053 -0.093 0.251 132 P C -0.585 176.729 177.300 0.024 0.000 1.154 132 P CA 1.432 64.555 63.100 0.038 0.000 0.805 132 P CB -1.206 30.500 31.700 0.009 0.000 0.759 133 G N 3.874 112.716 108.800 0.070 0.000 2.370 133 G HA2 -0.221 3.697 3.960 -0.069 0.000 0.174 133 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.174 133 G C -1.272 173.816 174.900 0.313 0.000 1.002 133 G CA -0.106 45.029 45.100 0.058 0.000 0.730 133 G HN 0.651 8.918 8.290 0.126 0.098 0.497 134 E N 1.360 121.751 120.200 0.319 0.000 2.216 134 E HA 0.292 4.870 4.350 0.380 0.000 0.279 134 E C -0.906 175.844 176.600 0.251 0.000 0.997 134 E CA -1.781 54.808 56.400 0.315 0.000 0.817 134 E CB 1.265 31.062 29.700 0.161 0.000 1.096 134 E HN -0.523 7.970 8.360 0.220 0.000 0.393 135 E N 2.316 122.392 120.200 -0.208 0.000 2.360 135 E HA -0.056 3.458 4.350 -1.394 0.000 0.269 135 E C -0.744 175.633 176.600 -0.372 0.000 1.022 135 E CA -0.883 54.895 56.400 -1.036 0.000 0.887 135 E CB 0.123 28.802 29.700 -1.701 0.000 0.990 135 E HN 0.333 8.631 8.360 -0.103 0.000 0.426 136 L N 3.181 124.255 121.223 -0.247 0.000 2.360 136 L HA -0.110 4.417 4.340 0.067 -0.147 0.276 136 L C -1.326 175.541 176.870 -0.006 0.000 1.121 136 L CA 0.695 55.550 54.840 0.025 0.000 0.845 136 L CB -0.250 41.960 42.059 0.252 0.000 1.143 136 L HN -0.002 8.008 8.230 -0.367 0.000 0.452 137 L N 0.938 122.177 121.223 0.026 0.000 2.415 137 L HA 0.554 4.981 4.340 -0.056 -0.121 0.256 137 L C -1.923 174.943 176.870 -0.006 0.000 1.010 137 L CA -1.069 53.768 54.840 -0.005 0.000 0.826 137 L CB 3.315 45.390 42.059 0.028 0.000 1.405 137 L HN 1.297 10.397 8.230 0.063 -0.832 0.410 138 V N -6.832 113.017 119.914 -0.108 0.000 3.182 138 V HA 0.932 5.164 4.120 -0.047 -0.140 0.308 138 V C -1.301 174.843 176.094 0.083 0.000 1.240 138 V CA -2.626 59.603 62.300 -0.119 0.000 1.063 138 V CB 4.468 36.089 31.823 -0.337 0.000 1.076 138 V HN 0.128 8.084 8.190 -0.218 0.103 0.446 139 W N -4.006 117.164 121.300 -0.217 0.000 2.755 139 W HA 0.005 4.698 4.660 0.055 0.000 0.444 139 W C -3.283 173.157 176.519 -0.131 0.000 0.821 139 W CA 0.430 57.693 57.345 -0.136 0.000 1.158 139 W CB 0.312 29.665 29.460 -0.179 0.000 1.440 139 W HN -0.176 7.888 8.180 -0.192 0.000 0.606 140 Y N -2.174 118.257 120.300 0.218 0.000 3.967 140 Y HA -0.379 4.107 4.550 -0.107 0.000 0.249 140 Y C -1.724 174.252 175.900 0.127 0.000 1.748 140 Y CA 0.109 58.122 58.100 -0.146 0.000 2.027 140 Y CB -2.472 35.670 38.460 -0.530 0.000 1.699 140 Y HN 0.059 8.766 8.280 0.712 0.000 0.662 141 D N -4.265 116.362 120.400 0.377 0.000 4.312 141 D HA -0.306 4.484 4.640 0.249 0.000 0.345 141 D C 0.432 176.881 176.300 0.250 0.000 0.718 141 D CA 0.884 55.046 54.000 0.270 0.000 1.584 141 D CB -1.335 39.596 40.800 0.220 0.000 0.871 141 D HN -0.091 8.572 8.370 0.488 0.000 0.448 142 G N 0.109 109.066 108.800 0.263 0.000 2.334 142 G HA2 -0.242 3.828 3.960 0.183 0.000 0.279 142 G HA3 -0.242 3.864 3.960 0.243 0.000 0.279 142 G C 0.544 175.495 174.900 0.084 0.000 0.918 142 G CA 0.078 45.296 45.100 0.197 0.000 1.314 142 G HN 0.332 8.819 8.290 0.329 0.000 0.463 143 E N 0.813 121.060 120.200 0.079 0.000 2.059 143 E HA -0.392 4.033 4.350 0.073 -0.030 0.237 143 E C 0.737 177.335 176.600 -0.003 0.000 1.023 143 E CA 2.549 58.979 56.400 0.050 0.000 0.918 143 E CB 0.157 29.882 29.700 0.042 0.000 0.824 143 E HN 0.226 8.567 8.360 0.097 0.077 0.534 144 D N -1.042 119.342 120.400 -0.027 0.000 3.133 144 D HA 0.075 4.658 4.640 -0.095 0.000 0.288 144 D C -1.028 175.201 176.300 -0.117 0.000 1.346 144 D CA -0.392 53.563 54.000 -0.074 0.000 0.934 144 D CB -1.377 39.393 40.800 -0.049 0.000 1.042 144 D HN 0.123 8.488 8.370 -0.008 0.000 0.506 145 N N 1.141 119.740 118.700 -0.169 0.000 2.326 145 N HA 0.043 4.711 4.740 -0.119 0.000 0.239 145 N C -0.421 174.906 175.510 -0.304 0.000 1.301 145 N CA -1.253 51.671 53.050 -0.210 0.000 0.909 145 N CB -0.262 38.070 38.487 -0.257 0.000 1.156 145 N HN -0.755 7.463 8.380 -0.170 0.060 0.462 146 P HA 0.031 4.297 4.420 -0.257 0.000 0.240 146 P C 0.679 177.732 177.300 -0.411 0.000 1.190 146 P CA 1.643 64.577 63.100 -0.276 0.000 0.781 146 P CB 0.096 31.694 31.700 -0.169 0.000 0.931 147 E N -0.650 119.199 120.200 -0.586 0.000 2.152 147 E HA -0.218 3.817 4.350 -0.525 0.000 0.192 147 E C 2.264 178.224 176.600 -1.067 0.000 0.983 147 E CA 2.178 58.106 56.400 -0.787 0.000 0.818 147 E CB -0.779 28.210 29.700 -1.185 0.000 0.758 147 E HN 0.427 8.580 8.360 -0.594 -0.149 0.467 148 I N -0.192 119.766 120.570 -1.019 0.000 2.235 148 I HA -0.373 2.931 4.170 -1.443 0.000 0.241 148 I C 2.038 177.709 176.117 -0.743 0.000 1.085 148 I CA 3.000 63.715 61.300 -0.974 0.000 1.378 148 I CB -0.506 37.145 38.000 -0.582 0.000 1.076 148 I HN 0.654 8.708 8.210 -0.868 -0.364 0.415 149 A N -1.010 121.529 122.820 -0.469 0.000 1.873 149 A HA -0.257 3.908 4.320 -0.257 0.000 0.215 149 A C 1.822 179.225 177.584 -0.302 0.000 1.186 149 A CA 3.272 55.123 52.037 -0.309 0.000 0.616 149 A CB -0.870 18.003 19.000 -0.210 0.000 0.823 149 A HN -0.191 7.698 8.150 -0.434 0.000 0.442 150 A N -1.203 121.427 122.820 -0.316 0.000 1.883 150 A HA -0.249 3.965 4.320 -0.177 0.000 0.217 150 A C 1.452 178.886 177.584 -0.250 0.000 1.186 150 A CA 3.070 54.962 52.037 -0.240 0.000 0.624 150 A CB -0.534 18.341 19.000 -0.210 0.000 0.822 150 A HN 0.421 8.238 8.150 -0.340 0.129 0.444 151 A N -2.786 119.794 122.820 -0.401 0.000 2.014 151 A HA -0.106 4.377 4.320 -0.138 -0.245 0.218 151 A C 1.955 179.454 177.584 -0.141 0.000 1.163 151 A CA 2.026 53.889 52.037 -0.289 0.000 0.652 151 A CB -0.598 18.178 19.000 -0.374 0.000 0.808 151 A HN -0.681 7.125 8.150 -0.573 0.000 0.449 152 I N -0.519 119.885 120.570 -0.275 0.000 2.252 152 I HA -0.656 3.696 4.170 0.303 0.000 0.245 152 I C 1.446 177.552 176.117 -0.018 0.000 1.102 152 I CA 4.411 65.721 61.300 0.015 0.000 1.385 152 I CB -0.080 37.890 38.000 -0.050 0.000 1.064 152 I HN -0.414 7.369 8.210 -0.520 0.116 0.414 153 E N -0.129 120.023 120.200 -0.080 0.000 2.049 153 E HA -0.486 3.832 4.350 -0.054 0.000 0.198 153 E C 2.473 179.048 176.600 -0.042 0.000 1.007 153 E CA 3.947 60.310 56.400 -0.062 0.000 0.809 153 E CB -0.178 29.476 29.700 -0.077 0.000 0.749 153 E HN 0.341 8.514 8.360 -0.134 0.107 0.450 154 E N -3.147 117.029 120.200 -0.041 0.000 2.118 154 E HA -0.331 4.000 4.350 -0.032 0.000 0.195 154 E C 2.623 179.210 176.600 -0.021 0.000 0.992 154 E CA 2.767 59.149 56.400 -0.029 0.000 0.804 154 E CB -0.820 28.864 29.700 -0.026 0.000 0.741 154 E HN -0.607 7.719 8.360 -0.056 0.000 0.458 155 E N -0.194 120.003 120.200 -0.004 0.000 2.016 155 E HA -0.191 4.136 4.350 -0.037 0.000 0.190 155 E C 2.373 178.943 176.600 -0.049 0.000 0.985 155 E CA 2.252 58.637 56.400 -0.025 0.000 0.802 155 E CB -0.344 29.350 29.700 -0.010 0.000 0.762 155 E HN -0.639 7.644 8.360 0.020 0.089 0.448 156 R N -1.129 119.348 120.500 -0.038 0.000 2.075 156 R HA -0.234 4.064 4.340 -0.070 0.000 0.232 156 R C 1.525 177.798 176.300 -0.044 0.000 1.126 156 R CA 2.219 58.289 56.100 -0.050 0.000 0.963 156 R CB -1.104 29.172 30.300 -0.040 0.000 0.858 156 R HN 0.208 8.470 8.270 -0.013 0.000 0.435 157 A N -2.252 120.545 122.820 -0.038 0.000 1.908 157 A HA -0.088 4.211 4.320 -0.034 0.000 0.218 157 A C 1.806 179.370 177.584 -0.033 0.000 1.181 157 A CA 2.493 54.509 52.037 -0.035 0.000 0.627 157 A CB -0.016 18.963 19.000 -0.035 0.000 0.818 157 A HN 0.560 8.562 8.150 -0.036 0.126 0.445 158 S N -2.324 113.355 115.700 -0.034 0.000 2.453 158 S HA -0.186 4.267 4.470 -0.027 0.000 0.231 158 S C 0.676 175.255 174.600 -0.036 0.000 1.005 158 S CA 2.210 60.391 58.200 -0.032 0.000 0.949 158 S CB -0.196 62.986 63.200 -0.031 0.000 0.774 158 S HN -0.513 7.770 8.310 -0.035 0.006 0.510 159 A N -1.107 121.685 122.820 -0.046 0.000 2.264 159 A HA -0.140 4.150 4.320 -0.051 0.000 0.207 159 A C 0.105 177.665 177.584 -0.040 0.000 1.196 159 A CA 1.392 53.398 52.037 -0.052 0.000 0.778 159 A CB -0.099 18.856 19.000 -0.074 0.000 0.779 159 A HN -0.331 7.631 8.150 -0.049 0.159 0.483 160 R N -2.777 117.703 120.500 -0.033 0.000 2.450 160 R HA 0.315 4.639 4.340 -0.027 0.000 0.149 160 R C 0.360 176.647 176.300 -0.022 0.000 1.895 160 R CA -0.206 55.878 56.100 -0.027 0.000 1.488 160 R CB 1.814 32.098 30.300 -0.027 0.000 1.316 160 R HN -0.426 7.677 8.270 -0.033 0.147 0.474 161 S N 0.000 115.687 115.700 -0.021 0.000 2.498 161 S HA 0.000 4.461 4.470 -0.016 0.000 0.327 161 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 161 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 161 S HN 0.000 8.296 8.310 -0.023 0.000 0.517