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 1iry_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGASRLYTLV LVLQPQRVLL GMKKRGFGAG RWNGFGGKVQ EGETIEDGAR DATA SEQUENCE RELQEESGLT VDALHKVGQI VFEFVGEPEL MDVHVFCTDS IQGTPVESDE DATA SEQUENCE MRPCWFQLDQ IPFKDMWPDD SYWFPLLLQK KKFHGYFKFQ GQDTILDYTL DATA SEQUENCE REVDTV 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 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 G N 2.581 111.382 108.800 0.002 0.000 2.606 2 G HA2 0.423 4.387 3.960 0.007 0.000 0.300 2 G HA3 0.423 4.385 3.960 0.003 0.000 0.300 2 G C -2.757 172.150 174.900 0.011 0.000 1.360 2 G CA 0.603 45.706 45.100 0.006 0.000 0.783 2 G HN 0.095 8.386 8.290 0.001 0.000 0.484 3 A N -0.696 122.135 122.820 0.018 0.000 2.438 3 A HA 0.202 4.716 4.320 0.022 -0.181 0.301 3 A C -1.811 175.798 177.584 0.041 0.000 1.101 3 A CA -0.187 51.867 52.037 0.027 0.000 0.621 3 A CB 0.603 19.622 19.000 0.030 0.000 1.350 3 A HN 0.170 8.330 8.150 0.018 0.000 0.496 4 S N -0.292 115.441 115.700 0.055 0.000 3.432 4 S HA -0.360 4.268 4.470 0.085 -0.107 0.521 4 S C -0.801 173.852 174.600 0.089 0.000 0.696 4 S CA 0.231 58.475 58.200 0.074 0.000 1.382 4 S CB 0.279 63.520 63.200 0.068 0.000 0.981 4 S HN 0.110 8.452 8.310 0.053 0.000 0.813 5 R N 4.727 125.292 120.500 0.108 0.000 2.435 5 R HA -0.019 4.437 4.340 0.192 0.000 0.325 5 R C -0.849 175.624 176.300 0.287 0.000 1.149 5 R CA -0.904 55.316 56.100 0.199 0.000 0.995 5 R CB -0.834 29.563 30.300 0.163 0.000 1.008 5 R HN 0.429 8.652 8.270 0.087 0.100 0.470 6 L N 6.660 128.014 121.223 0.218 0.000 2.278 6 L HA 0.133 4.774 4.340 0.212 -0.173 0.287 6 L C -1.854 175.126 176.870 0.184 0.000 1.072 6 L CA -0.326 54.624 54.840 0.183 0.000 0.819 6 L CB 0.957 43.050 42.059 0.057 0.000 1.176 6 L HN -0.106 8.203 8.230 0.132 0.000 0.435 7 Y N 4.496 124.792 120.300 -0.007 0.000 2.753 7 Y HA 0.773 5.423 4.550 -0.037 -0.122 0.324 7 Y C -0.150 175.754 175.900 0.006 0.000 1.147 7 Y CA -1.799 56.283 58.100 -0.029 0.000 1.173 7 Y CB 4.687 43.101 38.460 -0.077 0.000 1.361 7 Y HN 0.902 9.269 8.280 0.352 0.124 0.545 8 T N -3.884 110.762 114.554 0.154 0.000 2.888 8 T HA 0.436 4.975 4.350 0.161 -0.093 0.288 8 T C -1.353 173.401 174.700 0.090 0.000 1.063 8 T CA -2.192 59.982 62.100 0.124 0.000 1.010 8 T CB 2.932 71.853 68.868 0.089 0.000 1.214 8 T HN 0.408 8.726 8.240 0.160 0.018 0.533 9 L N 0.993 122.265 121.223 0.081 0.000 2.611 9 L HA 0.410 4.762 4.340 0.020 0.000 0.263 9 L C -2.817 174.101 176.870 0.080 0.000 0.969 9 L CA 0.156 54.997 54.840 0.003 0.000 0.894 9 L CB 3.092 45.029 42.059 -0.203 0.000 1.229 9 L HN 0.264 8.583 8.230 0.149 0.000 0.416 10 V N 6.583 126.585 119.914 0.148 0.000 2.417 10 V HA 1.005 5.565 4.120 0.251 -0.290 0.291 10 V C -2.461 173.717 176.094 0.140 0.000 1.024 10 V CA -2.667 59.769 62.300 0.227 0.000 0.861 10 V CB 2.578 34.583 31.823 0.304 0.000 0.985 10 V HN 0.153 8.318 8.190 0.149 0.115 0.436 11 L N 9.159 130.472 121.223 0.150 0.000 2.372 11 L HA 0.442 4.720 4.340 -0.105 0.000 0.273 11 L C -0.980 175.922 176.870 0.054 0.000 0.989 11 L CA -1.164 53.704 54.840 0.047 0.000 0.841 11 L CB 3.198 45.316 42.059 0.097 0.000 1.225 11 L HN 1.028 9.267 8.230 0.202 0.111 0.414 12 V N 7.152 127.094 119.914 0.047 0.000 1.973 12 V HA -0.092 4.182 4.120 0.031 -0.135 0.255 12 V C -1.319 174.720 176.094 -0.091 0.000 1.605 12 V CA 0.330 62.625 62.300 -0.009 0.000 1.542 12 V CB -1.450 30.342 31.823 -0.052 0.000 1.504 12 V HN 0.628 8.864 8.190 0.076 0.000 0.505 13 L N 6.370 127.549 121.223 -0.073 0.000 2.260 13 L HA 0.244 4.527 4.340 -0.094 0.000 0.289 13 L C -0.875 175.959 176.870 -0.061 0.000 1.057 13 L CA -1.196 53.589 54.840 -0.093 0.000 0.811 13 L CB 0.199 42.161 42.059 -0.160 0.000 1.184 13 L HN -0.028 8.119 8.230 -0.042 0.058 0.429 14 Q N 7.074 126.848 119.800 -0.043 0.000 2.215 14 Q HA 0.508 4.832 4.340 -0.028 0.000 0.256 14 Q C -1.126 174.868 176.000 -0.010 0.000 0.972 14 Q CA -3.332 52.460 55.803 -0.019 0.000 0.889 14 Q CB 2.311 31.054 28.738 0.008 0.000 1.281 14 Q HN 1.052 9.188 8.270 -0.044 0.107 0.456 15 P HA 0.004 4.419 4.420 -0.009 0.000 0.285 15 P C -1.469 175.839 177.300 0.013 0.000 1.521 15 P CA 1.371 64.469 63.100 -0.003 0.000 0.792 15 P CB -0.883 30.813 31.700 -0.007 0.000 1.613 16 Q N -6.043 113.772 119.800 0.025 0.000 2.241 16 Q HA 0.037 4.397 4.340 0.035 0.000 0.184 16 Q C -1.512 174.525 176.000 0.060 0.000 0.712 16 Q CA 1.181 57.008 55.803 0.041 0.000 0.863 16 Q CB 3.290 32.057 28.738 0.049 0.000 1.256 16 Q HN 0.376 8.500 8.270 0.022 0.159 0.409 17 R N -3.423 117.117 120.500 0.067 0.000 2.799 17 R HA 0.575 5.014 4.340 0.099 -0.040 0.270 17 R C -2.721 173.599 176.300 0.034 0.000 1.010 17 R CA -1.371 54.784 56.100 0.090 0.000 0.916 17 R CB 3.437 33.834 30.300 0.162 0.000 1.228 17 R HN -0.549 7.754 8.270 0.054 0.000 0.469 18 V N -0.626 119.303 119.914 0.025 0.000 3.001 18 V HA 0.665 4.883 4.120 -0.101 -0.158 0.314 18 V C -3.025 172.969 176.094 -0.168 0.000 1.099 18 V CA -3.502 58.764 62.300 -0.057 0.000 0.989 18 V CB 4.279 36.107 31.823 0.009 0.000 1.040 18 V HN 0.808 8.913 8.190 0.086 0.136 0.434 19 L N 6.097 127.155 121.223 -0.275 0.000 2.342 19 L HA 0.547 4.792 4.340 -0.446 -0.172 0.276 19 L C -2.429 174.371 176.870 -0.117 0.000 0.997 19 L CA -1.429 53.172 54.840 -0.398 0.000 0.838 19 L CB 1.676 43.267 42.059 -0.781 0.000 1.224 19 L HN -0.297 7.805 8.230 -0.213 0.000 0.416 20 L N 5.615 126.831 121.223 -0.012 0.000 2.346 20 L HA 0.314 4.604 4.340 -0.083 0.000 0.274 20 L C -1.484 175.549 176.870 0.270 0.000 1.007 20 L CA -1.399 53.493 54.840 0.087 0.000 0.818 20 L CB 3.973 46.136 42.059 0.175 0.000 1.284 20 L HN 0.011 8.218 8.230 -0.039 0.000 0.424 21 G N 0.719 109.669 108.800 0.249 0.000 2.325 21 G HA2 0.351 4.561 3.960 0.418 0.000 0.298 21 G HA3 0.351 4.652 3.960 0.568 0.000 0.298 21 G C -2.200 172.864 174.900 0.272 0.000 1.134 21 G CA -1.163 44.178 45.100 0.401 0.000 0.876 21 G HN 0.026 8.293 8.290 -0.038 0.000 0.452 22 M N 6.347 126.069 119.600 0.203 0.000 2.436 22 M HA 0.652 5.417 4.480 -0.004 -0.288 0.331 22 M C -1.488 174.786 176.300 -0.043 0.000 1.135 22 M CA -1.232 54.076 55.300 0.013 0.000 0.987 22 M CB 3.996 36.494 32.600 -0.170 0.000 1.687 22 M HN 0.387 8.676 8.290 0.226 0.137 0.445 23 K N 3.595 123.923 120.400 -0.119 0.000 2.144 23 K HA 0.198 4.592 4.320 -0.154 -0.166 0.270 23 K C 0.265 176.767 176.600 -0.162 0.000 1.005 23 K CA -0.212 55.969 56.287 -0.176 0.000 0.932 23 K CB 1.422 33.742 32.500 -0.299 0.000 1.021 23 K HN -0.049 8.120 8.250 -0.135 0.000 0.462 24 K N 1.799 122.112 120.400 -0.145 0.000 2.242 24 K HA -0.102 4.154 4.320 -0.106 0.000 0.200 24 K C -0.771 175.763 176.600 -0.111 0.000 1.050 24 K CA 1.072 57.293 56.287 -0.109 0.000 0.981 24 K CB 0.999 33.454 32.500 -0.075 0.000 0.795 24 K HN 0.121 8.173 8.250 -0.155 0.105 0.477 25 R N -3.482 116.934 120.500 -0.141 0.000 2.725 25 R HA 0.062 4.340 4.340 -0.103 0.000 0.276 25 R C -1.650 174.554 176.300 -0.159 0.000 1.189 25 R CA -0.188 55.842 56.100 -0.117 0.000 1.083 25 R CB 0.893 31.151 30.300 -0.070 0.000 1.262 25 R HN -0.539 7.622 8.270 -0.182 0.000 0.415 26 G N 4.312 113.028 108.800 -0.141 0.000 1.930 26 G HA2 -0.155 3.801 3.960 -0.006 0.000 0.054 26 G HA3 -0.155 3.657 3.960 -0.247 0.000 0.054 26 G C -1.927 172.947 174.900 -0.044 0.000 0.902 26 G CA 0.456 45.486 45.100 -0.118 0.000 1.168 26 G HN 0.034 8.262 8.290 -0.103 0.000 0.383 27 F N 1.387 121.352 119.950 0.024 0.000 2.441 27 F HA 0.327 4.879 4.527 0.043 0.000 0.337 27 F C 0.259 176.077 175.800 0.029 0.000 1.182 27 F CA -2.800 55.221 58.000 0.035 0.000 1.279 27 F CB -1.580 37.444 39.000 0.041 0.000 1.614 27 F HN -0.074 7.614 8.300 -1.020 0.000 0.574 28 G N 0.850 109.660 108.800 0.016 0.000 2.147 28 G HA2 -0.286 3.698 3.960 0.039 0.000 0.128 28 G HA3 -0.286 3.684 3.960 0.016 0.000 0.128 28 G C -1.698 173.140 174.900 -0.105 0.000 1.026 28 G CA -0.358 44.736 45.100 -0.009 0.000 0.693 28 G HN -0.274 8.027 8.290 0.018 0.000 0.499 29 A N 0.757 123.504 122.820 -0.122 0.000 2.594 29 A HA -0.210 4.102 4.320 -0.167 -0.092 0.291 29 A C 0.249 177.750 177.584 -0.138 0.000 1.374 29 A CA 0.725 52.680 52.037 -0.137 0.000 1.025 29 A CB -1.323 17.613 19.000 -0.107 0.000 1.072 29 A HN -0.019 8.072 8.150 -0.098 0.000 0.555 30 G N 2.817 111.495 108.800 -0.202 0.000 2.148 30 G HA2 -0.263 3.493 3.960 -0.340 0.000 0.157 30 G HA3 -0.263 3.575 3.960 -0.202 0.000 0.157 30 G C -1.286 173.382 174.900 -0.387 0.000 1.012 30 G CA -0.391 44.541 45.100 -0.279 0.000 0.677 30 G HN 0.265 8.426 8.290 -0.214 0.000 0.506 31 R N -0.298 119.998 120.500 -0.340 0.000 2.575 31 R HA 0.336 4.415 4.340 -0.434 0.000 0.293 31 R C -1.309 174.866 176.300 -0.208 0.000 0.983 31 R CA -1.261 54.665 56.100 -0.291 0.000 0.887 31 R CB 2.884 33.155 30.300 -0.048 0.000 1.184 31 R HN -0.066 8.049 8.270 -0.258 0.000 0.445 32 W N 2.632 123.980 121.300 0.080 0.000 2.448 32 W HA 0.645 5.492 4.660 0.072 -0.143 0.339 32 W C -1.143 175.407 176.519 0.053 0.000 1.124 32 W CA -2.625 54.767 57.345 0.079 0.000 1.262 32 W CB 0.999 30.531 29.460 0.120 0.000 1.251 32 W HN 0.195 8.289 8.180 -0.143 0.000 0.597 33 N N -4.910 113.932 118.700 0.237 0.000 3.545 33 N HA 0.107 4.950 4.740 0.172 0.000 0.227 33 N C -0.563 174.888 175.510 -0.099 0.000 1.380 33 N CA -0.171 52.941 53.050 0.103 0.000 0.892 33 N CB 1.950 40.455 38.487 0.031 0.000 1.441 33 N HN -0.070 8.446 8.380 0.226 0.000 0.497 34 G N -2.143 106.607 108.800 -0.083 0.000 2.699 34 G HA2 0.034 3.565 3.960 -0.715 0.000 0.246 34 G HA3 0.034 3.955 3.960 -0.065 0.000 0.246 34 G C -0.332 174.331 174.900 -0.395 0.000 1.219 34 G CA 0.054 44.950 45.100 -0.339 0.000 0.866 34 G HN 0.255 8.613 8.290 0.113 0.000 0.572 35 F N -0.531 119.469 119.950 0.085 0.000 2.303 35 F HA 0.177 4.732 4.527 0.047 0.000 0.368 35 F C 0.204 176.022 175.800 0.029 0.000 1.105 35 F CA -1.681 56.349 58.000 0.049 0.000 1.153 35 F CB -0.932 38.094 39.000 0.044 0.000 1.362 35 F HN -0.032 7.908 8.300 -0.599 0.000 0.511 36 G N 1.447 110.318 108.800 0.117 0.000 2.451 36 G HA2 0.455 4.498 3.960 0.087 0.000 0.303 36 G HA3 0.455 4.427 3.960 0.023 0.001 0.303 36 G C -1.617 173.343 174.900 0.100 0.000 1.166 36 G CA -1.290 43.858 45.100 0.080 0.000 0.884 36 G HN -0.182 8.156 8.290 0.079 0.000 0.514 37 G N -0.725 108.123 108.800 0.079 0.000 2.742 37 G HA2 0.166 4.189 3.960 -0.020 0.000 0.296 37 G HA3 0.166 4.132 3.960 -0.044 -0.032 0.296 37 G C -2.207 172.536 174.900 -0.260 0.000 1.436 37 G CA -0.175 44.903 45.100 -0.037 0.000 0.928 37 G HN -0.416 7.920 8.290 0.094 0.011 0.520 38 K N 2.900 122.941 120.400 -0.598 0.000 2.174 38 K HA 0.112 3.799 4.320 -1.286 -0.138 0.275 38 K C -0.147 176.186 176.600 -0.445 0.000 1.015 38 K CA -0.624 55.067 56.287 -0.994 0.000 0.933 38 K CB 1.322 33.063 32.500 -1.266 0.000 1.025 38 K HN 0.031 8.020 8.250 -0.435 0.000 0.463 39 V N 4.305 124.014 119.914 -0.343 0.000 2.415 39 V HA -0.214 3.994 4.120 -0.171 -0.191 0.267 39 V C 0.490 176.485 176.094 -0.166 0.000 1.042 39 V CA 0.492 62.675 62.300 -0.196 0.000 1.000 39 V CB -0.783 30.955 31.823 -0.142 0.000 1.015 39 V HN 0.020 7.980 8.190 -0.383 0.000 0.478 40 Q N 7.274 126.992 119.800 -0.137 0.000 2.730 40 Q HA -0.227 4.044 4.340 -0.114 0.000 0.255 40 Q C 0.510 176.460 176.000 -0.083 0.000 1.155 40 Q CA 1.040 56.779 55.803 -0.105 0.000 1.035 40 Q CB 0.749 29.436 28.738 -0.084 0.000 1.335 40 Q HN 0.158 8.753 8.270 -0.134 -0.406 0.556 41 E N 0.435 120.596 120.200 -0.065 0.000 2.443 41 E HA -0.251 4.069 4.350 -0.050 0.000 0.310 41 E C -0.092 176.482 176.600 -0.044 0.000 1.202 41 E CA 0.817 57.187 56.400 -0.050 0.000 1.301 41 E CB -1.995 27.681 29.700 -0.040 0.000 1.104 41 E HN 0.379 8.701 8.360 -0.064 0.000 0.487 42 G N 1.146 109.917 108.800 -0.048 0.000 2.330 42 G HA2 -0.253 3.684 3.960 -0.038 0.000 0.125 42 G HA3 -0.253 3.686 3.960 -0.036 0.000 0.125 42 G C -1.313 173.559 174.900 -0.047 0.000 1.060 42 G CA -0.264 44.811 45.100 -0.042 0.000 0.743 42 G HN 0.278 8.475 8.290 -0.056 0.060 0.480 43 E N -0.726 119.439 120.200 -0.059 0.000 2.393 43 E HA 0.309 4.626 4.350 -0.054 0.000 0.265 43 E C -1.935 174.624 176.600 -0.068 0.000 0.941 43 E CA -2.246 54.116 56.400 -0.063 0.000 0.801 43 E CB 2.508 32.165 29.700 -0.073 0.000 1.313 43 E HN -0.633 7.689 8.360 -0.065 0.000 0.435 44 T N -4.182 110.330 114.554 -0.069 0.000 2.867 44 T HA 0.270 4.575 4.350 -0.074 0.000 0.282 44 T C 0.859 175.506 174.700 -0.088 0.000 1.000 44 T CA -1.206 60.851 62.100 -0.072 0.000 1.042 44 T CB 1.460 70.296 68.868 -0.053 0.000 0.973 44 T HN 0.120 8.320 8.240 -0.066 0.000 0.465 45 I N 3.704 124.207 120.570 -0.112 0.000 2.315 45 I HA -0.522 3.576 4.170 -0.121 0.000 0.251 45 I C 1.805 177.897 176.117 -0.041 0.000 1.125 45 I CA 4.457 65.684 61.300 -0.122 0.000 1.392 45 I CB -0.340 37.477 38.000 -0.306 0.000 1.065 45 I HN 0.590 8.723 8.210 -0.128 0.000 0.424 46 E N -1.627 118.553 120.200 -0.033 0.000 2.208 46 E HA -0.285 3.893 4.350 -0.288 0.000 0.193 46 E C 2.117 178.602 176.600 -0.192 0.000 0.988 46 E CA 3.135 59.438 56.400 -0.163 0.000 0.828 46 E CB -0.538 29.081 29.700 -0.135 0.000 0.763 46 E HN 0.426 8.747 8.360 -0.026 0.024 0.478 47 D N -0.018 120.310 120.400 -0.119 0.000 2.162 47 D HA -0.068 4.502 4.640 -0.116 0.000 0.203 47 D C 2.386 178.626 176.300 -0.101 0.000 0.967 47 D CA 2.746 56.682 54.000 -0.106 0.000 0.840 47 D CB -0.130 40.620 40.800 -0.082 0.000 0.972 47 D HN -0.009 8.139 8.370 -0.094 0.165 0.482 48 G N -1.036 107.706 108.800 -0.098 0.000 2.403 48 G HA2 -0.182 3.889 3.960 -0.098 0.000 0.216 48 G HA3 -0.182 3.719 3.960 -0.110 -0.007 0.216 48 G C 0.841 175.696 174.900 -0.075 0.000 1.154 48 G CA 1.870 46.912 45.100 -0.097 0.000 0.784 48 G HN 0.568 8.608 8.290 -0.097 0.191 0.538 49 A N 1.094 123.875 122.820 -0.065 0.000 1.970 49 A HA -0.028 4.301 4.320 0.015 0.000 0.216 49 A C 1.818 179.363 177.584 -0.066 0.000 1.170 49 A CA 1.793 53.812 52.037 -0.029 0.000 0.645 49 A CB -0.391 18.616 19.000 0.011 0.000 0.816 49 A HN -0.094 8.008 8.150 -0.079 0.000 0.447 50 R N -2.319 118.104 120.500 -0.128 0.000 2.055 50 R HA -0.309 3.958 4.340 -0.123 0.000 0.226 50 R C 2.181 178.428 176.300 -0.087 0.000 1.135 50 R CA 3.359 59.383 56.100 -0.126 0.000 0.959 50 R CB 0.167 30.373 30.300 -0.156 0.000 0.854 50 R HN -0.465 7.608 8.270 -0.148 0.108 0.431 51 R N -1.971 118.481 120.500 -0.081 0.000 2.120 51 R HA -0.246 4.055 4.340 -0.065 0.000 0.234 51 R C 2.625 178.891 176.300 -0.058 0.000 1.123 51 R CA 2.714 58.774 56.100 -0.067 0.000 0.975 51 R CB -0.361 29.900 30.300 -0.066 0.000 0.866 51 R HN 0.331 8.427 8.270 -0.090 0.120 0.446 52 E N -2.575 117.595 120.200 -0.050 0.000 2.371 52 E HA -0.108 4.224 4.350 -0.030 0.000 0.194 52 E C 1.863 178.451 176.600 -0.021 0.000 1.012 52 E CA 1.694 58.078 56.400 -0.027 0.000 0.860 52 E CB -0.134 29.558 29.700 -0.014 0.000 0.811 52 E HN -0.543 7.766 8.360 -0.055 0.019 0.502 53 L N 0.916 122.116 121.223 -0.039 0.000 2.044 53 L HA -0.233 4.074 4.340 -0.055 0.000 0.205 53 L C 0.928 177.674 176.870 -0.207 0.000 1.075 53 L CA 2.983 57.768 54.840 -0.091 0.000 0.747 53 L CB -0.321 41.712 42.059 -0.043 0.000 0.903 53 L HN -0.672 7.367 8.230 -0.043 0.165 0.435 54 Q N -1.461 118.259 119.800 -0.134 0.000 2.226 54 Q HA -0.370 3.983 4.340 -0.145 -0.100 0.204 54 Q C 1.736 177.666 176.000 -0.117 0.000 0.975 54 Q CA 2.829 58.557 55.803 -0.124 0.000 0.866 54 Q CB -0.254 28.437 28.738 -0.080 0.000 0.915 54 Q HN -0.386 7.824 8.270 -0.099 0.000 0.440 55 E N -2.773 117.369 120.200 -0.096 0.000 2.299 55 E HA -0.175 4.144 4.350 -0.052 0.000 0.193 55 E C 1.393 177.953 176.600 -0.067 0.000 0.998 55 E CA 2.051 58.414 56.400 -0.061 0.000 0.851 55 E CB -0.248 29.436 29.700 -0.028 0.000 0.795 55 E HN -0.226 7.937 8.360 -0.089 0.144 0.492 56 E N -1.244 118.876 120.200 -0.134 0.000 2.076 56 E HA -0.106 4.250 4.350 0.010 0.000 0.190 56 E C 0.135 176.627 176.600 -0.179 0.000 0.979 56 E CA 1.903 58.229 56.400 -0.122 0.000 0.807 56 E CB 0.738 30.352 29.700 -0.143 0.000 0.761 56 E HN -0.545 7.559 8.360 -0.182 0.147 0.454 57 S N -4.291 111.213 115.700 -0.327 0.000 3.021 57 S HA 0.207 4.630 4.470 -0.079 0.000 0.252 57 S C -0.106 174.424 174.600 -0.116 0.000 0.996 57 S CA -1.434 56.651 58.200 -0.192 0.000 1.084 57 S CB 0.616 63.665 63.200 -0.251 0.000 1.021 57 S HN -0.773 7.276 8.310 -0.434 0.000 0.566 58 G N 1.046 109.779 108.800 -0.111 0.000 2.200 58 G HA2 -0.431 3.637 3.960 -0.064 0.000 0.267 58 G HA3 -0.431 3.507 3.960 -0.036 0.000 0.267 58 G C -1.786 173.079 174.900 -0.058 0.000 0.993 58 G CA 1.177 46.238 45.100 -0.065 0.000 0.701 58 G HN -0.287 7.926 8.290 -0.128 0.000 0.524 59 L N -0.527 120.634 121.223 -0.103 0.000 2.262 59 L HA 0.261 4.594 4.340 -0.012 0.000 0.288 59 L C -0.833 175.986 176.870 -0.086 0.000 1.035 59 L CA -1.414 53.387 54.840 -0.065 0.000 0.820 59 L CB 0.356 42.383 42.059 -0.055 0.000 1.204 59 L HN -0.343 7.706 8.230 -0.182 0.071 0.424 60 T N 6.052 120.579 114.554 -0.046 0.000 2.837 60 T HA 0.192 4.502 4.350 -0.068 0.000 0.285 60 T C -0.845 173.837 174.700 -0.030 0.000 0.984 60 T CA -1.255 60.817 62.100 -0.048 0.000 1.049 60 T CB 1.003 69.848 68.868 -0.038 0.000 0.947 60 T HN 0.300 8.618 8.240 -0.024 -0.093 0.472 61 V N 0.046 119.936 119.914 -0.039 0.000 2.483 61 V HA 0.585 4.926 4.120 -0.005 -0.224 0.295 61 V C -0.778 175.297 176.094 -0.031 0.000 1.035 61 V CA -2.840 59.445 62.300 -0.025 0.000 0.896 61 V CB 2.103 33.910 31.823 -0.028 0.000 0.986 61 V HN 0.076 8.232 8.190 -0.057 0.000 0.447 62 D N 6.099 126.492 120.400 -0.012 0.000 2.277 62 D HA -0.145 4.483 4.640 -0.020 0.000 0.208 62 D C -0.641 175.650 176.300 -0.014 0.000 0.962 62 D CA 1.858 55.851 54.000 -0.011 0.000 0.865 62 D CB 1.167 41.970 40.800 0.004 0.000 0.939 62 D HN 0.397 8.769 8.370 0.002 0.000 0.510 63 A N -3.282 119.533 122.820 -0.009 0.000 2.171 63 A HA 0.161 4.450 4.320 -0.051 0.000 0.303 63 A C -1.360 176.249 177.584 0.042 0.000 1.009 63 A CA -0.159 51.877 52.037 -0.001 0.000 1.015 63 A CB 0.441 19.465 19.000 0.040 0.000 1.372 63 A HN -0.554 7.557 8.150 -0.002 0.037 0.355 64 L N 1.899 123.102 121.223 -0.033 0.000 2.416 64 L HA -0.003 4.418 4.340 0.134 0.000 0.212 64 L C -0.533 176.574 176.870 0.394 0.000 1.200 64 L CA 0.091 54.990 54.840 0.099 0.000 0.841 64 L CB 0.838 42.817 42.059 -0.134 0.000 1.299 64 L HN -0.121 8.004 8.230 -0.176 0.000 0.538 65 H N 0.315 119.671 119.070 0.476 0.000 3.092 65 H HA 0.171 4.933 4.556 0.344 0.000 0.308 65 H C -0.753 174.701 175.328 0.210 0.000 1.047 65 H CA -1.094 55.166 56.048 0.352 0.000 1.466 65 H CB 1.268 31.130 29.762 0.166 0.000 1.597 65 H HN 0.192 8.826 8.280 0.648 0.035 0.512 66 K N 6.798 127.004 120.400 -0.323 0.000 2.451 66 K HA -0.135 3.515 4.320 -1.443 -0.196 0.280 66 K C -1.196 175.186 176.600 -0.364 0.000 1.020 66 K CA 1.311 57.011 56.287 -0.979 0.000 1.008 66 K CB -0.172 31.670 32.500 -1.096 0.000 0.917 66 K HN 0.438 8.673 8.250 -0.026 0.000 0.478 67 V N -4.535 115.244 119.914 -0.226 0.000 3.058 67 V HA 0.353 4.468 4.120 -0.007 0.000 0.233 67 V C -0.582 175.527 176.094 0.025 0.000 1.255 67 V CA -0.354 61.934 62.300 -0.020 0.000 1.267 67 V CB 2.251 34.132 31.823 0.097 0.000 1.049 67 V HN 0.014 8.023 8.190 -0.303 0.000 0.486 68 G N -3.074 105.728 108.800 0.003 0.000 2.708 68 G HA2 0.433 4.474 3.960 -0.003 0.000 0.289 68 G HA3 0.433 4.578 3.960 0.300 -0.004 0.289 68 G C -3.534 171.225 174.900 -0.235 0.000 1.416 68 G CA -0.612 44.500 45.100 0.020 0.000 0.829 68 G HN -0.998 7.255 8.290 -0.062 0.000 0.480 69 Q N -0.385 119.155 119.800 -0.433 0.000 2.303 69 Q HA 0.468 4.543 4.340 -0.597 -0.094 0.267 69 Q C -1.023 174.390 176.000 -0.978 0.000 1.011 69 Q CA -0.675 54.723 55.803 -0.675 0.000 0.740 69 Q CB 3.462 31.812 28.738 -0.647 0.000 1.250 69 Q HN 0.113 8.100 8.270 -0.470 0.000 0.458 70 I N 4.178 124.395 120.570 -0.588 0.000 2.577 70 I HA 0.758 4.796 4.170 -0.608 -0.232 0.305 70 I C -1.048 174.858 176.117 -0.351 0.000 0.986 70 I CA -1.491 59.550 61.300 -0.433 0.000 1.189 70 I CB 2.679 40.624 38.000 -0.090 0.000 1.355 70 I HN 0.927 8.890 8.210 -0.412 0.000 0.476 71 V N 1.230 120.879 119.914 -0.442 0.000 2.823 71 V HA 0.709 4.915 4.120 -0.130 -0.163 0.312 71 V C -1.276 174.605 176.094 -0.355 0.000 1.072 71 V CA -2.104 59.926 62.300 -0.449 0.000 0.937 71 V CB 3.597 34.706 31.823 -1.189 0.000 1.013 71 V HN 0.946 8.789 8.190 -0.409 0.101 0.430 72 F N 3.053 122.963 119.950 -0.068 0.000 2.499 72 F HA 0.842 5.798 4.527 0.222 -0.297 0.333 72 F C -1.022 174.927 175.800 0.248 0.000 1.138 72 F CA -2.274 55.763 58.000 0.062 0.000 0.945 72 F CB 2.818 41.643 39.000 -0.292 0.000 1.181 72 F HN 0.979 9.317 8.300 0.246 0.109 0.435 73 E N 3.706 124.226 120.200 0.534 0.000 2.175 73 E HA 0.258 4.859 4.350 0.418 0.000 0.278 73 E C -2.284 174.490 176.600 0.289 0.000 0.969 73 E CA -1.142 55.496 56.400 0.397 0.000 0.796 73 E CB 3.047 32.863 29.700 0.193 0.000 1.104 73 E HN 0.206 8.867 8.360 0.502 0.000 0.395 74 F N 6.259 126.297 119.950 0.147 0.000 2.410 74 F HA 0.272 4.889 4.527 0.149 0.000 0.349 74 F C 0.263 176.113 175.800 0.083 0.000 1.117 74 F CA -0.534 57.536 58.000 0.116 0.000 1.104 74 F CB 2.764 41.814 39.000 0.083 0.000 1.122 74 F HN -0.365 8.174 8.300 0.398 0.000 0.483 75 V N 7.505 127.421 119.914 0.004 0.000 2.479 75 V HA -0.092 4.063 4.120 0.057 0.000 0.281 75 V C 0.157 176.344 176.094 0.156 0.000 1.031 75 V CA 1.414 63.740 62.300 0.044 0.000 1.038 75 V CB -0.586 31.208 31.823 -0.048 0.000 0.981 75 V HN -0.370 7.627 8.190 -0.322 0.000 0.478 76 G N 5.901 114.781 108.800 0.132 0.000 2.241 76 G HA2 -0.255 3.757 3.960 0.085 0.000 0.244 76 G HA3 -0.255 3.789 3.960 0.140 0.000 0.244 76 G C -0.852 174.134 174.900 0.143 0.000 0.998 76 G CA -0.307 44.870 45.100 0.129 0.000 0.621 76 G HN 0.423 8.771 8.290 0.097 0.000 0.519 77 E N 0.258 120.583 120.200 0.207 0.000 2.195 77 E HA 0.356 4.758 4.350 0.086 0.000 0.271 77 E C -2.145 174.530 176.600 0.124 0.000 0.923 77 E CA -3.916 52.567 56.400 0.139 0.000 0.790 77 E CB 1.410 31.163 29.700 0.089 0.000 1.155 77 E HN -0.743 7.698 8.360 0.292 0.094 0.402 78 P HA -0.120 4.346 4.420 0.077 0.000 0.218 78 P C 0.067 177.418 177.300 0.084 0.000 1.152 78 P CA 0.859 64.002 63.100 0.072 0.000 0.826 78 P CB 0.607 32.335 31.700 0.046 0.000 0.790 79 E N -1.266 118.971 120.200 0.062 0.000 2.447 79 E HA -0.057 4.330 4.350 0.063 0.000 0.259 79 E C -0.911 175.760 176.600 0.119 0.000 1.196 79 E CA 0.310 56.746 56.400 0.061 0.000 0.995 79 E CB 1.175 30.878 29.700 0.005 0.000 0.974 79 E HN 0.060 8.443 8.360 0.038 0.000 0.465 80 L N -3.809 117.487 121.223 0.122 0.000 2.305 80 L HA 0.494 5.022 4.340 0.240 -0.044 0.239 80 L C -0.929 176.019 176.870 0.130 0.000 1.146 80 L CA -1.372 53.576 54.840 0.180 0.000 1.038 80 L CB 3.209 45.398 42.059 0.216 0.000 1.591 80 L HN -0.114 8.171 8.230 0.091 0.000 0.438 81 M N -1.029 118.660 119.600 0.149 0.000 2.182 81 M HA 0.324 5.038 4.480 0.081 -0.186 0.266 81 M C -2.622 173.770 176.300 0.154 0.000 0.989 81 M CA -0.250 55.106 55.300 0.094 0.000 1.003 81 M CB 3.645 36.203 32.600 -0.070 0.000 1.812 81 M HN 0.239 8.647 8.290 0.196 0.000 0.472 82 D N 6.687 127.169 120.400 0.138 0.000 2.428 82 D HA 0.335 5.013 4.640 0.065 0.000 0.221 82 D C -1.431 174.998 176.300 0.216 0.000 1.123 82 D CA -0.992 53.089 54.000 0.135 0.000 0.869 82 D CB 1.396 42.278 40.800 0.135 0.000 1.032 82 D HN 0.370 8.706 8.370 0.147 0.122 0.506 83 V N 6.991 127.026 119.914 0.202 0.000 2.370 83 V HA 0.208 4.605 4.120 0.228 -0.140 0.283 83 V C -1.322 174.826 176.094 0.090 0.000 1.023 83 V CA -0.990 61.424 62.300 0.191 0.000 0.857 83 V CB 1.448 33.385 31.823 0.190 0.000 0.985 83 V HN 0.615 8.927 8.190 0.203 0.000 0.443 84 H N 7.806 126.859 119.070 -0.028 0.000 2.481 84 H HA 0.172 4.643 4.556 -0.142 0.000 0.339 84 H C -0.700 174.549 175.328 -0.131 0.000 1.131 84 H CA -0.234 55.763 56.048 -0.085 0.000 1.301 84 H CB 1.885 31.638 29.762 -0.015 0.000 1.476 84 H HN 0.009 8.485 8.280 0.327 0.000 0.529 85 V N -0.094 119.723 119.914 -0.163 0.000 2.483 85 V HA 0.241 4.387 4.120 -0.234 -0.166 0.295 85 V C -1.137 174.864 176.094 -0.154 0.000 1.035 85 V CA -0.235 61.930 62.300 -0.225 0.000 0.896 85 V CB 1.394 33.005 31.823 -0.353 0.000 0.986 85 V HN 0.858 8.818 8.190 -0.233 0.090 0.447 86 F N 6.131 126.083 119.950 0.003 0.000 2.561 86 F HA 0.439 5.150 4.527 0.073 -0.139 0.313 86 F C -1.966 173.891 175.800 0.094 0.000 1.126 86 F CA -1.030 57.008 58.000 0.063 0.000 0.918 86 F CB 5.082 44.117 39.000 0.059 0.000 1.199 86 F HN 1.171 9.458 8.300 0.138 0.097 0.444 87 C N 6.201 125.718 119.300 0.361 0.000 2.301 87 C HA 0.601 5.315 4.460 0.201 -0.134 0.323 87 C C -0.538 174.601 174.990 0.248 0.000 1.265 87 C CA -0.617 58.545 59.018 0.240 0.000 1.503 87 C CB 1.725 29.554 27.740 0.149 0.000 2.195 87 C HN 0.878 9.207 8.230 0.393 0.136 0.477 88 T N 4.164 118.821 114.554 0.172 0.000 2.888 88 T HA 0.140 4.589 4.350 0.164 0.000 0.283 88 T C -0.756 173.983 174.700 0.064 0.000 1.013 88 T CA -0.931 61.244 62.100 0.125 0.000 0.938 88 T CB 1.026 69.945 68.868 0.085 0.000 1.298 88 T HN 0.424 8.758 8.240 0.157 0.000 0.580 89 D N -1.996 118.433 120.400 0.048 0.000 1.769 89 D HA -0.045 4.605 4.640 0.016 0.000 0.521 89 D C -0.173 176.155 176.300 0.046 0.000 0.976 89 D CA 1.248 55.267 54.000 0.031 0.000 1.053 89 D CB 0.444 41.253 40.800 0.016 0.000 1.746 89 D HN 0.190 8.593 8.370 0.056 0.000 0.532 90 S N 2.546 118.273 115.700 0.045 0.000 2.485 90 S HA 0.261 4.763 4.470 0.053 0.000 0.312 90 S C -0.670 173.955 174.600 0.041 0.000 1.102 90 S CA -0.034 58.193 58.200 0.045 0.000 1.066 90 S CB -0.149 63.074 63.200 0.038 0.000 1.102 90 S HN -0.086 8.251 8.310 0.047 0.000 0.519 91 I N 1.919 122.524 120.570 0.057 0.000 3.204 91 I HA 0.952 5.324 4.170 0.027 -0.185 0.313 91 I C -0.551 175.593 176.117 0.044 0.000 1.082 91 I CA -1.990 59.341 61.300 0.051 0.000 1.033 91 I CB 3.187 41.238 38.000 0.086 0.000 1.304 91 I HN -0.075 8.181 8.210 0.077 0.000 0.536 92 Q N -1.223 118.596 119.800 0.032 0.000 2.361 92 Q HA 0.199 4.554 4.340 0.025 0.000 0.182 92 Q C 0.818 176.831 176.000 0.022 0.000 0.650 92 Q CA -0.121 55.695 55.803 0.021 0.000 0.842 92 Q CB 2.010 30.751 28.738 0.004 0.000 1.211 92 Q HN 0.151 8.436 8.270 0.026 0.000 0.502 93 G N 0.900 109.707 108.800 0.012 0.000 2.443 93 G HA2 -0.157 3.806 3.960 0.004 0.000 0.286 93 G HA3 -0.157 4.052 3.960 -0.002 -0.250 0.286 93 G C -0.895 174.023 174.900 0.030 0.000 1.393 93 G CA 0.095 45.200 45.100 0.009 0.000 1.080 93 G HN -0.400 7.962 8.290 0.002 -0.070 0.566 94 T N -0.872 113.697 114.554 0.024 0.000 2.930 94 T HA 0.396 4.781 4.350 0.058 0.000 0.290 94 T C -1.923 172.812 174.700 0.057 0.000 1.052 94 T CA -2.789 59.333 62.100 0.037 0.000 1.017 94 T CB 0.126 68.997 68.868 0.005 0.000 1.137 94 T HN -0.458 7.788 8.240 0.010 0.000 0.511 95 P HA 0.138 4.796 4.420 0.156 -0.145 0.238 95 P C -0.664 176.674 177.300 0.063 0.000 1.729 95 P CA -0.307 62.874 63.100 0.134 0.000 1.055 95 P CB -1.535 30.283 31.700 0.197 0.000 1.980 96 V N 3.867 123.802 119.914 0.034 0.000 1.935 96 V HA -0.193 3.934 4.120 0.012 0.000 0.262 96 V C -0.615 175.490 176.094 0.019 0.000 1.726 96 V CA -0.443 61.867 62.300 0.016 0.000 1.656 96 V CB -1.909 29.915 31.823 0.002 0.000 1.532 96 V HN 0.435 8.569 8.190 0.030 0.074 0.509 97 E N 2.891 123.112 120.200 0.034 0.000 2.752 97 E HA -0.280 4.096 4.350 0.043 0.000 0.241 97 E C -0.164 176.446 176.600 0.016 0.000 1.016 97 E CA 0.636 57.057 56.400 0.036 0.000 0.952 97 E CB -0.097 29.632 29.700 0.049 0.000 0.921 97 E HN -0.212 8.095 8.360 0.043 0.079 0.515 98 S N 5.432 121.138 115.700 0.009 0.000 2.671 98 S HA 0.109 4.579 4.470 0.000 0.000 0.272 98 S C 0.461 175.057 174.600 -0.007 0.000 1.174 98 S CA -1.114 57.086 58.200 0.000 0.000 1.004 98 S CB 1.426 64.626 63.200 -0.001 0.000 1.077 98 S HN -0.052 8.265 8.310 0.012 0.000 0.553 99 D N -0.848 119.545 120.400 -0.012 0.000 2.371 99 D HA -0.187 4.441 4.640 -0.020 0.000 0.221 99 D C 0.614 176.891 176.300 -0.039 0.000 0.986 99 D CA 3.098 57.086 54.000 -0.021 0.000 0.899 99 D CB -0.051 40.739 40.800 -0.016 0.000 0.902 99 D HN 0.509 8.874 8.370 -0.008 0.000 0.530 100 E N -2.912 117.263 120.200 -0.042 0.000 2.372 100 E HA 0.102 4.385 4.350 -0.112 0.000 0.201 100 E C -0.651 175.889 176.600 -0.100 0.000 0.938 100 E CA 0.697 57.047 56.400 -0.084 0.000 0.944 100 E CB 1.522 31.188 29.700 -0.057 0.000 0.937 100 E HN 0.160 8.437 8.360 -0.025 0.068 0.495 101 M N -1.366 118.210 119.600 -0.039 0.000 2.662 101 M HA 0.293 4.860 4.480 -0.030 -0.105 0.310 101 M C -2.018 174.293 176.300 0.019 0.000 1.204 101 M CA -1.303 53.994 55.300 -0.005 0.000 0.891 101 M CB 4.722 37.344 32.600 0.036 0.000 1.732 101 M HN -0.906 7.370 8.290 -0.022 0.000 0.467 102 R N -0.970 119.564 120.500 0.056 0.000 3.009 102 R HA 0.513 4.900 4.340 0.079 0.000 0.278 102 R C -2.903 173.494 176.300 0.161 0.000 1.515 102 R CA -1.901 54.248 56.100 0.080 0.000 1.055 102 R CB 2.733 33.053 30.300 0.034 0.000 1.345 102 R HN 0.712 9.027 8.270 0.076 0.000 0.421 103 P HA 0.625 5.456 4.420 0.326 -0.215 0.274 103 P C -1.091 176.382 177.300 0.288 0.000 1.246 103 P CA -0.772 62.498 63.100 0.284 0.000 0.795 103 P CB 1.001 32.874 31.700 0.289 0.000 1.006 104 C N 1.584 121.031 119.300 0.246 0.000 2.599 104 C HA 0.302 4.830 4.460 0.114 0.000 0.354 104 C C -1.457 173.412 174.990 -0.202 0.000 1.092 104 C CA -1.232 57.805 59.018 0.032 0.000 1.280 104 C CB 2.340 30.097 27.740 0.028 0.000 1.829 104 C HN 0.483 8.844 8.230 0.219 0.000 0.454 105 W N 6.931 127.978 121.300 -0.422 0.000 2.358 105 W HA 0.524 5.293 4.660 -0.164 -0.208 0.307 105 W C -0.850 175.412 176.519 -0.429 0.000 1.203 105 W CA -1.321 55.849 57.345 -0.292 0.000 1.279 105 W CB -0.358 29.025 29.460 -0.128 0.000 1.264 105 W HN 0.243 8.611 8.180 0.314 0.000 0.474 106 F N 1.422 121.435 119.950 0.105 0.000 2.835 106 F HA 0.391 4.947 4.527 0.049 0.000 0.373 106 F C -0.599 175.215 175.800 0.024 0.000 1.209 106 F CA -2.274 55.738 58.000 0.020 0.000 1.082 106 F CB 3.301 42.231 39.000 -0.117 0.000 1.472 106 F HN 0.924 9.146 8.300 0.050 0.107 0.519 107 Q N -0.835 119.110 119.800 0.242 0.000 2.260 107 Q HA 0.250 4.811 4.340 0.121 -0.148 0.238 107 Q C 1.364 177.415 176.000 0.086 0.000 0.948 107 Q CA -0.704 55.170 55.803 0.119 0.000 0.895 107 Q CB 1.451 30.228 28.738 0.064 0.000 1.218 107 Q HN 0.142 8.557 8.270 0.243 0.000 0.470 108 L N -2.403 118.858 121.223 0.063 0.000 2.610 108 L HA -0.012 4.370 4.340 0.070 0.000 0.232 108 L C -0.468 176.440 176.870 0.062 0.000 1.149 108 L CA 2.169 57.043 54.840 0.056 0.000 0.872 108 L CB -0.180 41.896 42.059 0.028 0.000 0.992 108 L HN 0.055 8.233 8.230 0.058 0.087 0.447 109 D N -7.040 113.381 120.400 0.035 0.000 2.538 109 D HA 0.140 4.800 4.640 0.034 0.000 0.231 109 D C -0.204 176.071 176.300 -0.041 0.000 1.229 109 D CA -0.260 53.746 54.000 0.010 0.000 0.828 109 D CB -0.267 40.530 40.800 -0.005 0.000 1.035 109 D HN -0.139 8.164 8.370 0.029 0.084 0.495 110 Q N -1.657 118.113 119.800 -0.050 0.000 2.023 110 Q HA 0.168 4.394 4.340 -0.190 0.000 0.221 110 Q C -0.891 174.993 176.000 -0.193 0.000 0.806 110 Q CA -0.326 55.382 55.803 -0.159 0.000 1.052 110 Q CB 1.601 30.217 28.738 -0.203 0.000 1.229 110 Q HN -0.451 7.752 8.270 0.005 0.071 0.440 111 I N 0.921 121.473 120.570 -0.029 0.000 2.533 111 I HA 0.098 4.238 4.170 -0.050 0.000 0.284 111 I C -1.775 174.250 176.117 -0.152 0.000 1.109 111 I CA -2.640 58.697 61.300 0.061 0.000 1.412 111 I CB -0.532 37.763 38.000 0.491 0.000 1.396 111 I HN -0.430 7.820 8.210 0.066 0.000 0.543 112 P HA 0.183 4.332 4.420 -0.450 0.000 0.274 112 P C -1.108 176.156 177.300 -0.060 0.000 1.504 112 P CA -0.939 61.998 63.100 -0.271 0.000 1.011 112 P CB -0.183 31.392 31.700 -0.210 0.000 1.366 113 F N 3.145 122.866 119.950 -0.382 0.000 2.558 113 F HA -0.222 4.000 4.527 -0.507 0.000 0.298 113 F C 1.348 177.060 175.800 -0.148 0.000 1.119 113 F CA -0.818 56.918 58.000 -0.441 0.000 1.451 113 F CB -1.131 37.471 39.000 -0.663 0.000 1.091 113 F HN -0.392 7.359 8.300 -0.916 0.000 0.563 114 K N -3.842 116.565 120.400 0.011 0.000 2.217 114 K HA -0.145 4.212 4.320 0.063 0.000 0.202 114 K C 0.219 176.895 176.600 0.127 0.000 1.051 114 K CA 1.461 57.776 56.287 0.046 0.000 0.952 114 K CB -0.493 31.993 32.500 -0.025 0.000 0.736 114 K HN -0.020 8.116 8.250 -0.118 0.043 0.453 115 D N -1.582 118.936 120.400 0.196 0.000 2.460 115 D HA 0.127 4.878 4.640 0.184 0.000 0.229 115 D C -1.043 175.441 176.300 0.308 0.000 1.170 115 D CA 0.556 54.721 54.000 0.274 0.000 0.827 115 D CB -0.125 40.954 40.800 0.465 0.000 0.973 115 D HN -0.480 7.969 8.370 0.178 0.028 0.496 116 M N -3.657 116.109 119.600 0.277 0.000 2.616 116 M HA 0.348 5.096 4.480 0.236 -0.126 0.194 116 M C -1.119 175.434 176.300 0.422 0.000 1.946 116 M CA 1.067 56.535 55.300 0.280 0.000 1.196 116 M CB 2.633 35.379 32.600 0.244 0.000 1.356 116 M HN -0.726 7.609 8.290 0.248 0.104 0.599 117 W N -3.604 117.795 121.300 0.165 0.000 2.959 117 W HA 0.346 5.108 4.660 0.172 0.000 0.358 117 W C -2.630 173.985 176.519 0.159 0.000 1.228 117 W CA -1.558 55.900 57.345 0.188 0.000 1.183 117 W CB 2.152 31.771 29.460 0.265 0.000 1.467 117 W HN -0.824 7.641 8.180 0.393 -0.049 0.578 118 P HA 0.120 4.594 4.420 0.089 0.000 0.257 118 P C -2.085 175.273 177.300 0.097 0.000 1.325 118 P CA 0.545 63.671 63.100 0.044 0.000 0.850 118 P CB 0.432 32.015 31.700 -0.195 0.000 1.324 119 D N -5.121 115.414 120.400 0.226 0.000 2.448 119 D HA -0.035 4.608 4.640 0.005 0.000 0.256 119 D C 1.147 177.707 176.300 0.435 0.000 1.108 119 D CA 0.449 54.531 54.000 0.137 0.000 0.848 119 D CB -0.038 40.680 40.800 -0.137 0.000 1.281 119 D HN 0.030 8.533 8.370 0.391 0.102 0.509 120 D N 2.712 123.339 120.400 0.378 0.000 2.126 120 D HA -0.348 4.173 4.640 -0.198 0.000 0.190 120 D C 1.532 177.485 176.300 -0.580 0.000 1.001 120 D CA 4.500 58.407 54.000 -0.156 0.000 0.841 120 D CB -0.300 40.324 40.800 -0.294 0.000 0.949 120 D HN -0.208 8.433 8.370 0.452 0.000 0.446 121 S N -1.557 113.995 115.700 -0.247 0.000 2.469 121 S HA -0.252 4.061 4.470 -0.263 0.000 0.238 121 S C 0.973 175.443 174.600 -0.217 0.000 0.998 121 S CA 2.915 61.027 58.200 -0.147 0.000 0.957 121 S CB -0.152 63.065 63.200 0.027 0.000 0.764 121 S HN 0.118 8.414 8.310 -0.024 0.000 0.514 122 Y N -1.206 119.071 120.300 -0.038 0.000 2.365 122 Y HA -0.106 4.476 4.550 0.054 0.000 0.293 122 Y C 0.269 176.190 175.900 0.034 0.000 1.119 122 Y CA 2.212 60.378 58.100 0.110 0.000 1.203 122 Y CB 0.988 39.681 38.460 0.389 0.000 1.026 122 Y HN 0.067 8.300 8.280 0.255 0.200 0.549 123 W N -4.398 116.956 121.300 0.090 0.000 3.127 123 W HA 0.238 4.468 4.660 -0.717 0.000 0.344 123 W C -0.011 176.426 176.519 -0.138 0.000 1.151 123 W CA -1.460 55.806 57.345 -0.133 0.000 1.765 123 W CB 0.167 29.787 29.460 0.267 0.000 1.085 123 W HN -0.576 7.599 8.180 0.151 0.096 0.596 124 F N 3.286 122.727 119.950 -0.849 0.000 2.118 124 F HA -0.017 3.931 4.527 -0.966 0.000 0.293 124 F C -0.830 174.687 175.800 -0.472 0.000 1.102 124 F CA 4.647 62.085 58.000 -0.936 0.000 1.247 124 F CB -2.871 35.183 39.000 -1.576 0.000 1.017 124 F HN 0.033 8.064 8.300 -0.449 0.000 0.475 125 P HA -0.285 4.120 4.420 -0.024 0.000 0.217 125 P C 0.938 178.172 177.300 -0.110 0.000 1.151 125 P CA 3.367 66.413 63.100 -0.090 0.000 0.849 125 P CB -0.550 31.098 31.700 -0.087 0.000 0.787 126 L N -7.791 113.331 121.223 -0.168 0.000 2.131 126 L HA -0.086 4.209 4.340 -0.074 0.000 0.206 126 L C 1.597 178.425 176.870 -0.069 0.000 1.087 126 L CA 3.053 57.822 54.840 -0.117 0.000 0.767 126 L CB -1.155 40.796 42.059 -0.179 0.000 0.917 126 L HN -0.510 7.556 8.230 -0.238 0.022 0.441 127 L N -0.203 120.953 121.223 -0.111 0.000 1.989 127 L HA -0.329 4.002 4.340 -0.016 0.000 0.211 127 L C 3.233 180.042 176.870 -0.102 0.000 1.071 127 L CA 3.248 58.025 54.840 -0.105 0.000 0.749 127 L CB -1.042 40.856 42.059 -0.269 0.000 0.890 127 L HN -0.847 7.187 8.230 -0.171 0.093 0.431 128 L N -2.706 118.439 121.223 -0.131 0.000 2.187 128 L HA -0.438 3.856 4.340 -0.076 0.000 0.213 128 L C 1.485 178.333 176.870 -0.036 0.000 1.100 128 L CA 2.687 57.484 54.840 -0.073 0.000 0.765 128 L CB -0.278 41.759 42.059 -0.037 0.000 0.904 128 L HN -0.008 8.114 8.230 -0.181 0.000 0.437 129 Q N -4.924 114.857 119.800 -0.032 0.000 2.425 129 Q HA -0.188 4.147 4.340 -0.008 0.000 0.204 129 Q C -0.535 175.467 176.000 0.002 0.000 0.933 129 Q CA 0.190 55.986 55.803 -0.012 0.000 0.939 129 Q CB 0.364 29.095 28.738 -0.010 0.000 1.044 129 Q HN -0.636 7.462 8.270 -0.049 0.143 0.513 130 K N -5.634 114.769 120.400 0.004 0.000 3.161 130 K HA -0.384 4.008 4.320 0.037 -0.050 0.270 130 K C -0.780 175.851 176.600 0.051 0.000 1.115 130 K CA 0.943 57.248 56.287 0.029 0.000 0.789 130 K CB -3.197 29.316 32.500 0.022 0.000 1.256 130 K HN -0.154 7.886 8.250 -0.012 0.203 0.492 131 K N -2.678 117.754 120.400 0.053 0.000 2.340 131 K HA 0.218 4.581 4.320 0.071 0.000 0.244 131 K C -1.026 175.639 176.600 0.109 0.000 0.973 131 K CA -1.839 54.492 56.287 0.072 0.000 0.828 131 K CB 3.092 35.628 32.500 0.061 0.000 1.226 131 K HN -0.208 8.064 8.250 0.037 0.000 0.437 132 K N 0.285 120.759 120.400 0.123 0.000 2.159 132 K HA 0.611 5.241 4.320 0.170 -0.208 0.266 132 K C -0.810 175.944 176.600 0.256 0.000 0.975 132 K CA -0.933 55.446 56.287 0.154 0.000 0.865 132 K CB 2.105 34.652 32.500 0.079 0.000 1.087 132 K HN 0.312 8.624 8.250 0.103 0.000 0.446 133 F N 2.602 122.586 119.950 0.056 0.000 2.715 133 F HA 0.611 5.365 4.527 0.084 -0.177 0.318 133 F C -2.913 172.950 175.800 0.104 0.000 1.141 133 F CA -2.155 55.899 58.000 0.090 0.000 0.950 133 F CB 3.876 42.948 39.000 0.120 0.000 1.374 133 F HN 0.010 8.552 8.300 0.403 0.000 0.477 134 H N 1.173 119.633 119.070 -1.017 0.000 2.934 134 H HA 0.544 4.593 4.556 -1.109 -0.159 0.340 134 H C -1.895 172.818 175.328 -1.025 0.000 1.008 134 H CA -0.793 54.640 56.048 -1.025 0.000 1.317 134 H CB 3.735 33.219 29.762 -0.464 0.000 1.670 134 H HN 0.813 8.699 8.280 -0.466 0.114 0.516 135 G N 4.253 112.429 108.800 -1.040 0.000 2.524 135 G HA2 0.309 4.207 3.960 -0.258 0.000 0.310 135 G HA3 0.309 4.138 3.960 -0.210 0.005 0.310 135 G C -3.385 171.266 174.900 -0.414 0.000 1.279 135 G CA -1.216 43.614 45.100 -0.449 0.000 0.974 135 G HN 0.137 7.675 8.290 -1.253 0.000 0.484 136 Y N 4.080 124.035 120.300 -0.575 0.000 2.338 136 Y HA 0.467 4.994 4.550 -0.282 -0.146 0.328 136 Y C -2.477 173.058 175.900 -0.609 0.000 0.965 136 Y CA -3.578 54.277 58.100 -0.409 0.000 1.208 136 Y CB 1.737 40.093 38.460 -0.173 0.000 1.132 136 Y HN -0.149 7.787 8.280 -0.396 0.106 0.469 137 F N 5.204 125.209 119.950 0.093 0.000 2.444 137 F HA 0.536 5.294 4.527 0.032 -0.212 0.342 137 F C -0.724 175.191 175.800 0.191 0.000 1.121 137 F CA -2.196 55.826 58.000 0.036 0.000 0.997 137 F CB 2.951 41.916 39.000 -0.059 0.000 1.130 137 F HN 1.172 9.493 8.300 0.211 0.106 0.454 138 K N 2.623 123.180 120.400 0.262 0.000 2.258 138 K HA 0.326 4.947 4.320 0.258 -0.146 0.284 138 K C -1.299 175.493 176.600 0.321 0.000 1.051 138 K CA -0.447 55.971 56.287 0.218 0.000 0.923 138 K CB 1.792 34.295 32.500 0.004 0.000 1.046 138 K HN 0.915 9.108 8.250 0.135 0.138 0.474 139 F N 3.615 123.524 119.950 -0.070 0.000 2.458 139 F HA 0.573 5.180 4.527 -0.123 -0.153 0.330 139 F C 0.080 175.675 175.800 -0.342 0.000 1.082 139 F CA -1.806 56.090 58.000 -0.174 0.000 0.995 139 F CB 2.571 41.482 39.000 -0.149 0.000 1.170 139 F HN 0.664 9.179 8.300 0.358 0.000 0.478 140 Q N 2.304 121.988 119.800 -0.193 0.000 2.444 140 Q HA 0.025 4.236 4.340 -0.215 0.000 0.206 140 Q C 0.072 175.909 176.000 -0.271 0.000 0.948 140 Q CA 0.059 55.732 55.803 -0.217 0.000 0.946 140 Q CB 0.411 29.060 28.738 -0.148 0.000 1.027 140 Q HN 0.868 8.868 8.270 -0.237 0.128 0.513 141 G N -2.527 106.071 108.800 -0.338 0.000 4.081 141 G HA2 -0.019 3.740 3.960 -0.335 0.000 0.192 141 G HA3 -0.019 3.938 3.960 -0.005 0.000 0.192 141 G C -1.128 173.842 174.900 0.117 0.000 0.917 141 G CA 0.628 45.619 45.100 -0.181 0.000 0.915 141 G HN -0.167 7.896 8.290 -0.254 0.075 0.330 142 Q N -2.333 117.576 119.800 0.182 0.000 1.347 142 Q HA -0.030 4.523 4.340 0.356 0.000 0.137 142 Q C -1.777 174.392 176.000 0.282 0.000 0.620 142 Q CA 0.811 56.800 55.803 0.311 0.000 0.630 142 Q CB 0.898 29.794 28.738 0.262 0.000 1.081 142 Q HN -0.361 7.965 8.270 0.092 0.000 0.330 143 D N -3.731 116.714 120.400 0.075 0.000 2.473 143 D HA 0.088 4.623 4.640 -0.174 0.000 0.230 143 D C -0.620 175.487 176.300 -0.321 0.000 1.097 143 D CA 0.263 54.202 54.000 -0.101 0.000 0.861 143 D CB 1.421 42.226 40.800 0.009 0.000 1.114 143 D HN -0.312 8.091 8.370 0.054 0.000 0.500 144 T N 2.479 116.848 114.554 -0.309 0.000 2.837 144 T HA 0.159 4.314 4.350 -0.325 0.000 0.285 144 T C -1.135 173.193 174.700 -0.619 0.000 0.984 144 T CA 0.257 62.140 62.100 -0.361 0.000 1.049 144 T CB 1.215 69.966 68.868 -0.194 0.000 0.947 144 T HN -0.420 7.712 8.240 -0.180 0.000 0.472 145 I N 5.701 125.936 120.570 -0.557 0.000 2.493 145 I HA 0.309 4.214 4.170 -0.692 -0.150 0.298 145 I C -0.378 175.618 176.117 -0.201 0.000 0.998 145 I CA -0.704 60.282 61.300 -0.523 0.000 1.137 145 I CB 2.297 40.018 38.000 -0.466 0.000 1.310 145 I HN 0.503 8.477 8.210 -0.395 0.000 0.445 146 L N 3.854 125.004 121.223 -0.121 0.000 2.878 146 L HA 0.287 4.594 4.340 -0.054 0.000 0.253 146 L C -0.402 176.442 176.870 -0.043 0.000 1.135 146 L CA 0.240 55.041 54.840 -0.065 0.000 0.943 146 L CB 1.702 43.716 42.059 -0.075 0.000 1.307 146 L HN 0.946 8.998 8.230 -0.114 0.110 0.545 147 D N -2.484 117.903 120.400 -0.022 0.000 2.927 147 D HA 0.258 4.803 4.640 -0.157 0.000 0.219 147 D C -2.083 174.201 176.300 -0.027 0.000 1.248 147 D CA -0.105 53.841 54.000 -0.090 0.000 0.861 147 D CB 4.167 44.881 40.800 -0.144 0.000 1.677 147 D HN -0.728 7.646 8.370 0.006 0.000 0.511 148 Y N 0.206 120.412 120.300 -0.157 0.000 2.421 148 Y HA 0.728 5.053 4.550 -0.597 -0.134 0.339 148 Y C -1.826 173.843 175.900 -0.386 0.000 0.996 148 Y CA -2.372 55.504 58.100 -0.374 0.000 1.046 148 Y CB 3.713 42.014 38.460 -0.265 0.000 1.226 148 Y HN 0.070 8.004 8.280 -0.577 0.000 0.445 149 T N 1.770 116.033 114.554 -0.484 0.000 2.876 149 T HA 0.256 4.536 4.350 -0.116 0.000 0.289 149 T C -1.477 173.148 174.700 -0.125 0.000 1.014 149 T CA -1.674 60.291 62.100 -0.225 0.000 0.986 149 T CB 2.516 71.275 68.868 -0.182 0.000 1.021 149 T HN 0.302 7.882 8.240 -0.939 0.097 0.458 150 L N 2.541 123.841 121.223 0.128 0.000 2.406 150 L HA 0.213 4.875 4.340 0.357 -0.108 0.272 150 L C -0.807 176.223 176.870 0.267 0.000 0.980 150 L CA -0.154 54.897 54.840 0.352 0.000 0.831 150 L CB 2.653 45.045 42.059 0.555 0.000 1.253 150 L HN 0.282 8.583 8.230 0.119 0.000 0.406 151 R N 2.822 123.457 120.500 0.225 0.000 2.483 151 R HA 0.391 4.822 4.340 0.153 0.000 0.303 151 R C -1.222 175.197 176.300 0.199 0.000 0.987 151 R CA -2.746 53.443 56.100 0.149 0.000 0.881 151 R CB 1.269 31.590 30.300 0.035 0.000 1.177 151 R HN 0.747 8.990 8.270 0.133 0.107 0.451 152 E N 5.617 125.943 120.200 0.211 0.000 2.354 152 E HA 0.046 4.689 4.350 0.321 -0.101 0.269 152 E C -0.773 175.898 176.600 0.117 0.000 1.036 152 E CA 0.268 56.794 56.400 0.211 0.000 0.876 152 E CB 0.723 30.523 29.700 0.167 0.000 1.009 152 E HN 0.296 8.763 8.360 0.177 0.000 0.416 153 V N -0.694 119.286 119.914 0.110 0.000 3.141 153 V HA 0.529 4.673 4.120 0.041 0.000 0.312 153 V C -1.183 174.943 176.094 0.053 0.000 1.157 153 V CA -3.082 59.252 62.300 0.056 0.000 1.041 153 V CB 3.245 35.082 31.823 0.024 0.000 1.071 153 V HN 0.584 8.738 8.190 0.154 0.128 0.441 154 D N -2.130 118.289 120.400 0.032 0.000 1.664 154 D HA 0.066 4.725 4.640 0.032 0.000 0.621 154 D C 0.330 176.640 176.300 0.017 0.000 0.872 154 D CA 0.982 54.999 54.000 0.029 0.000 1.120 154 D CB 1.973 42.794 40.800 0.035 0.000 1.606 154 D HN 0.406 8.788 8.370 0.021 0.000 0.511 155 T N 0.695 115.256 114.554 0.013 0.000 2.893 155 T HA 0.333 4.688 4.350 0.009 0.000 0.279 155 T C 0.309 175.009 174.700 0.000 0.000 0.991 155 T CA -0.655 61.449 62.100 0.007 0.000 0.950 155 T CB 0.888 69.761 68.868 0.008 0.000 1.223 155 T HN -0.777 7.472 8.240 0.015 0.000 0.585 156 V N 0.000 119.913 119.914 -0.001 0.000 2.409 156 V HA 0.000 4.114 4.120 -0.011 0.000 0.244 156 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 156 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 156 V HN 0.000 8.191 8.190 0.001 0.000 0.556