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 3m09_1_A DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLYEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRKAVP R 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 T HA 0.000 4.280 4.350 -0.117 0.000 0.228 1 T C 0.000 174.655 174.700 -0.075 0.000 1.109 1 T CA 0.000 61.970 62.100 -0.217 0.000 1.349 1 T CB 0.000 68.499 68.868 -0.616 0.000 0.612 2 L N 5.960 127.183 121.223 0.000 0.000 2.343 2 L HA 0.769 5.305 4.340 0.034 -0.176 0.278 2 L C -2.480 174.446 176.870 0.094 0.000 0.996 2 L CA -1.347 53.526 54.840 0.056 0.000 0.831 2 L CB 3.129 45.248 42.059 0.100 0.000 1.232 2 L HN 0.628 9.225 8.230 0.010 -0.362 0.413 3 S N 5.766 121.509 115.700 0.072 0.000 2.542 3 S HA 0.773 5.626 4.470 0.212 -0.255 0.293 3 S C -1.228 173.528 174.600 0.259 0.000 1.089 3 S CA -1.650 56.659 58.200 0.183 0.000 0.961 3 S CB 3.520 66.880 63.200 0.267 0.000 1.062 3 S HN 0.964 9.252 8.310 -0.036 0.000 0.483 4 I N 2.406 123.153 120.570 0.296 0.000 2.472 4 I HA 0.007 4.546 4.170 0.418 -0.119 0.290 4 I C -2.006 174.351 176.117 0.401 0.000 1.016 4 I CA 0.315 61.824 61.300 0.349 0.000 1.348 4 I CB 1.826 39.987 38.000 0.268 0.000 1.417 4 I HN 0.573 8.924 8.210 0.236 0.000 0.521 5 L N 8.128 129.611 121.223 0.433 0.000 2.404 5 L HA 0.908 5.630 4.340 0.332 -0.183 0.272 5 L C -2.333 174.644 176.870 0.179 0.000 0.980 5 L CA -1.278 53.764 54.840 0.336 0.000 0.836 5 L CB 3.088 45.371 42.059 0.373 0.000 1.238 5 L HN 0.527 9.068 8.230 0.518 0.000 0.408 6 V N 5.894 125.808 119.914 0.001 0.000 3.147 6 V HA 0.409 4.519 4.120 -0.017 0.000 0.299 6 V C -3.163 172.837 176.094 -0.156 0.000 1.302 6 V CA -1.646 60.568 62.300 -0.143 0.000 1.015 6 V CB 4.200 35.660 31.823 -0.605 0.000 1.086 6 V HN 0.663 8.865 8.190 0.020 0.000 0.437 7 A N 4.489 127.269 122.820 -0.067 0.000 2.318 7 A HA 0.883 5.247 4.320 -0.258 -0.199 0.317 7 A C -1.987 175.607 177.584 0.016 0.000 1.159 7 A CA -1.789 50.193 52.037 -0.091 0.000 0.799 7 A CB 2.338 21.367 19.000 0.047 0.000 1.194 7 A HN 0.453 8.619 8.150 0.028 0.000 0.479 8 H N 1.465 120.427 119.070 -0.180 0.000 2.895 8 H HA 1.051 5.901 4.556 0.182 -0.185 0.373 8 H C -0.749 174.468 175.328 -0.185 0.000 1.174 8 H CA -2.780 53.228 56.048 -0.067 0.000 1.144 8 H CB 3.165 32.889 29.762 -0.062 0.000 1.793 8 H HN 0.276 8.185 8.280 -0.618 0.000 0.551 9 D N 0.445 120.946 120.400 0.168 0.000 2.478 9 D HA 0.368 5.119 4.640 -0.139 -0.195 0.274 9 D C 1.794 178.243 176.300 0.248 0.000 1.234 9 D CA -2.506 51.547 54.000 0.088 0.000 1.069 9 D CB 1.351 42.286 40.800 0.225 0.000 1.113 9 D HN 0.104 8.650 8.370 0.293 0.000 0.571 10 L N -3.423 117.902 121.223 0.170 0.000 2.353 10 L HA -0.257 4.176 4.340 0.155 0.000 0.220 10 L C 0.843 177.809 176.870 0.161 0.000 1.133 10 L CA 2.162 57.091 54.840 0.149 0.000 0.798 10 L CB -0.019 42.097 42.059 0.095 0.000 0.922 10 L HN -0.159 8.165 8.230 0.156 0.000 0.445 11 Q N -3.854 116.061 119.800 0.192 0.000 2.172 11 Q HA 0.062 4.499 4.340 0.161 0.000 0.217 11 Q C -0.201 175.963 176.000 0.273 0.000 0.832 11 Q CA -0.588 55.342 55.803 0.213 0.000 1.010 11 Q CB 1.014 29.897 28.738 0.243 0.000 1.133 11 Q HN -0.046 8.700 8.270 0.213 -0.348 0.489 12 R N -6.495 114.113 120.500 0.180 0.000 3.936 12 R HA -0.496 3.826 4.340 -0.124 -0.056 0.366 12 R C -1.296 175.064 176.300 0.100 0.000 1.158 12 R CA 1.449 57.592 56.100 0.071 0.000 0.969 12 R CB -2.442 27.895 30.300 0.062 0.000 1.504 12 R HN 0.188 8.428 8.270 0.226 0.166 0.538 13 V N -0.753 119.111 119.914 -0.082 0.000 2.673 13 V HA -0.267 3.266 4.120 -1.202 -0.135 0.303 13 V C 0.865 176.978 176.094 0.030 0.000 1.046 13 V CA 2.251 64.304 62.300 -0.412 0.000 1.126 13 V CB 0.371 32.048 31.823 -0.244 0.000 0.934 13 V HN -0.308 8.168 8.190 0.055 -0.253 0.487 14 I N -2.584 117.959 120.570 -0.045 0.000 4.456 14 I HA 0.702 5.064 4.170 0.321 0.000 0.329 14 I C -1.028 174.993 176.117 -0.160 0.000 1.313 14 I CA -0.820 60.532 61.300 0.087 0.000 1.205 14 I CB 2.288 40.412 38.000 0.207 0.000 1.179 14 I HN 0.588 8.568 8.210 -0.204 0.108 0.419 15 G N -1.659 107.034 108.800 -0.179 0.000 2.673 15 G HA2 0.468 4.367 3.960 -0.317 0.000 0.292 15 G HA3 0.468 4.365 3.960 -0.105 0.000 0.292 15 G C -3.722 171.169 174.900 -0.015 0.000 1.450 15 G CA 0.251 45.249 45.100 -0.171 0.000 0.837 15 G HN -0.858 7.327 8.290 -0.174 0.000 0.505 16 F N 0.838 120.672 119.950 -0.193 0.000 2.588 16 F HA 0.292 5.083 4.527 -0.068 -0.305 0.318 16 F C -1.368 174.383 175.800 -0.082 0.000 1.155 16 F CA -1.162 56.775 58.000 -0.106 0.000 0.967 16 F CB 3.847 42.797 39.000 -0.084 0.000 1.236 16 F HN 0.689 8.956 8.300 -0.055 0.000 0.455 17 E N 7.993 127.768 120.200 -0.709 0.000 2.269 17 E HA -0.379 3.704 4.350 -0.444 0.000 0.223 17 E C -1.158 175.288 176.600 -0.257 0.000 1.244 17 E CA 1.140 57.217 56.400 -0.539 0.000 0.713 17 E CB -2.571 26.718 29.700 -0.685 0.000 1.178 17 E HN 0.863 9.336 8.360 -0.746 -0.560 0.370 18 N N -7.000 111.593 118.700 -0.178 0.000 2.741 18 N HA -0.374 4.310 4.740 -0.092 0.000 0.250 18 N C -1.479 173.962 175.510 -0.115 0.000 1.115 18 N CA 1.739 54.719 53.050 -0.116 0.000 0.724 18 N CB -0.725 37.707 38.487 -0.093 0.000 1.090 18 N HN 0.357 8.633 8.380 -0.169 0.003 0.558 19 Q N -4.372 115.348 119.800 -0.134 0.000 2.495 19 Q HA 0.392 4.651 4.340 -0.135 0.000 0.287 19 Q C -1.077 174.781 176.000 -0.237 0.000 1.078 19 Q CA -1.585 54.129 55.803 -0.147 0.000 0.793 19 Q CB 4.586 33.258 28.738 -0.111 0.000 1.459 19 Q HN -0.489 7.547 8.270 -0.141 0.149 0.422 20 L N 1.271 122.292 121.223 -0.335 0.000 2.416 20 L HA 0.196 4.069 4.340 -0.778 0.000 0.272 20 L C -0.861 175.577 176.870 -0.719 0.000 1.161 20 L CA -0.366 54.061 54.840 -0.690 0.000 0.845 20 L CB -0.409 41.204 42.059 -0.742 0.000 1.119 20 L HN 0.522 8.595 8.230 -0.262 0.000 0.464 21 P HA -0.009 4.301 4.420 -0.183 0.000 0.229 21 P C -1.662 175.428 177.300 -0.351 0.000 1.160 21 P CA 0.821 63.608 63.100 -0.523 0.000 0.777 21 P CB 0.319 31.743 31.700 -0.461 0.000 0.814 22 W N -3.988 117.134 121.300 -0.296 0.000 2.706 22 W HA 0.262 4.941 4.660 0.031 0.000 0.346 22 W C -1.162 175.337 176.519 -0.033 0.000 1.071 22 W CA -2.656 54.566 57.345 -0.204 0.000 1.206 22 W CB 1.218 30.383 29.460 -0.492 0.000 1.413 22 W HN -1.020 6.030 8.180 -1.821 0.037 0.542 23 H N 3.813 123.009 119.070 0.209 0.000 2.641 23 H HA 0.078 4.686 4.556 0.087 0.000 0.295 23 H C -1.833 173.574 175.328 0.132 0.000 1.070 23 H CA -0.267 55.858 56.048 0.129 0.000 1.257 23 H CB 0.588 30.402 29.762 0.087 0.000 1.393 23 H HN 0.153 8.686 8.280 0.421 0.000 0.464 24 L N 7.552 128.632 121.223 -0.238 0.000 2.492 24 L HA 0.511 4.681 4.340 -0.283 0.000 0.259 24 L C -2.187 174.525 176.870 -0.264 0.000 1.229 24 L CA -2.893 51.792 54.840 -0.258 0.000 0.903 24 L CB 1.561 43.482 42.059 -0.231 0.000 1.114 24 L HN 0.210 8.343 8.230 -0.161 0.000 0.494 25 P HA -0.258 4.075 4.420 -0.145 0.000 0.216 25 P C 1.376 178.638 177.300 -0.063 0.000 1.153 25 P CA 2.513 65.509 63.100 -0.172 0.000 0.858 25 P CB 0.234 31.858 31.700 -0.126 0.000 0.789 26 N N -2.553 116.116 118.700 -0.051 0.000 2.205 26 N HA -0.339 4.444 4.740 0.071 0.000 0.186 26 N C 2.274 177.860 175.510 0.126 0.000 1.015 26 N CA 2.849 55.935 53.050 0.059 0.000 0.862 26 N CB -0.482 38.090 38.487 0.143 0.000 0.986 26 N HN 0.539 9.360 8.380 -0.095 -0.498 0.429 27 D N 0.020 120.442 120.400 0.036 0.000 2.149 27 D HA -0.152 4.713 4.640 0.375 0.000 0.201 27 D C 2.024 178.418 176.300 0.157 0.000 0.972 27 D CA 2.803 56.895 54.000 0.154 0.000 0.835 27 D CB -0.066 40.743 40.800 0.015 0.000 0.966 27 D HN -0.283 7.916 8.370 -0.101 0.110 0.476 28 L N -1.083 120.183 121.223 0.073 0.000 2.141 28 L HA -0.334 4.054 4.340 0.080 0.000 0.209 28 L C 1.917 178.813 176.870 0.042 0.000 1.094 28 L CA 2.599 57.474 54.840 0.060 0.000 0.763 28 L CB -0.372 41.706 42.059 0.031 0.000 0.908 28 L HN -0.823 7.422 8.230 0.026 0.000 0.437 29 K N -0.215 120.209 120.400 0.041 0.000 2.057 29 K HA -0.425 3.890 4.320 -0.008 0.000 0.206 29 K C 1.919 178.514 176.600 -0.009 0.000 1.050 29 K CA 3.496 59.792 56.287 0.014 0.000 0.935 29 K CB -0.218 32.296 32.500 0.023 0.000 0.715 29 K HN -0.030 8.164 8.250 0.046 0.084 0.439 30 H N 0.281 119.298 119.070 -0.089 0.000 2.319 30 H HA -0.267 4.117 4.556 -0.287 0.000 0.299 30 H C 2.219 177.443 175.328 -0.174 0.000 1.092 30 H CA 3.617 59.543 56.048 -0.203 0.000 1.302 30 H CB -0.017 29.608 29.762 -0.228 0.000 1.373 30 H HN -0.267 8.038 8.280 0.176 0.081 0.497 31 V N -0.642 119.193 119.914 -0.130 0.000 2.287 31 V HA -0.640 3.285 4.120 -0.325 0.000 0.248 31 V C 1.710 177.667 176.094 -0.228 0.000 1.053 31 V CA 4.523 66.718 62.300 -0.175 0.000 1.027 31 V CB -0.214 31.647 31.823 0.064 0.000 0.646 31 V HN 0.386 8.618 8.190 0.070 0.000 0.447 32 K N 0.267 120.584 120.400 -0.139 0.000 2.032 32 K HA -0.367 3.870 4.320 -0.140 0.000 0.209 32 K C 2.263 178.744 176.600 -0.197 0.000 1.048 32 K CA 3.501 59.703 56.287 -0.141 0.000 0.927 32 K CB -0.280 32.171 32.500 -0.082 0.000 0.712 32 K HN -0.003 8.202 8.250 -0.076 0.000 0.441 33 K N -0.424 119.848 120.400 -0.214 0.000 2.057 33 K HA -0.241 3.988 4.320 -0.152 0.000 0.207 33 K C 2.074 178.506 176.600 -0.281 0.000 1.049 33 K CA 2.862 59.022 56.287 -0.212 0.000 0.931 33 K CB -0.073 32.309 32.500 -0.196 0.000 0.714 33 K HN -0.416 7.713 8.250 -0.202 0.000 0.440 34 L N -1.331 119.611 121.223 -0.467 0.000 2.083 34 L HA -0.261 3.806 4.340 -0.455 0.000 0.209 34 L C 1.901 178.405 176.870 -0.610 0.000 1.083 34 L CA 2.574 57.046 54.840 -0.613 0.000 0.752 34 L CB 0.174 41.659 42.059 -0.957 0.000 0.899 34 L HN -0.165 7.734 8.230 -0.551 0.000 0.433 35 S N -4.426 110.913 115.700 -0.603 0.000 2.511 35 S HA 0.031 4.093 4.470 -0.679 0.000 0.214 35 S C 0.699 175.206 174.600 -0.154 0.000 0.997 35 S CA 0.799 58.667 58.200 -0.553 0.000 0.908 35 S CB 1.255 64.052 63.200 -0.673 0.000 0.803 35 S HN -0.379 7.632 8.310 -0.497 0.000 0.504 36 T N 5.939 120.403 114.554 -0.150 0.000 2.908 36 T HA -0.452 3.813 4.350 -0.142 0.000 0.301 36 T C 0.767 175.343 174.700 -0.206 0.000 1.019 36 T CA 3.719 65.736 62.100 -0.139 0.000 1.152 36 T CB -0.090 68.704 68.868 -0.123 0.000 0.966 36 T HN -0.456 7.673 8.240 -0.185 0.000 0.540 37 G N 6.820 115.480 108.800 -0.234 0.000 2.179 37 G HA2 -0.317 3.507 3.960 -0.227 0.000 0.260 37 G HA3 -0.317 3.378 3.960 -0.441 0.000 0.260 37 G C -0.714 173.885 174.900 -0.502 0.000 0.977 37 G CA 0.549 45.432 45.100 -0.361 0.000 0.641 37 G HN 0.791 8.876 8.290 -0.165 0.105 0.533 38 H N -0.313 118.756 119.070 -0.002 0.000 3.779 38 H HA 0.647 5.245 4.556 0.070 0.000 0.320 38 H C -1.387 173.961 175.328 0.034 0.000 1.666 38 H CA -1.226 54.860 56.048 0.063 0.000 1.439 38 H CB 2.545 32.419 29.762 0.187 0.000 1.281 38 H HN -0.168 8.007 8.280 -0.088 0.053 0.809 39 T N 1.530 116.234 114.554 0.249 0.000 2.848 39 T HA 0.495 5.028 4.350 0.038 -0.160 0.285 39 T C -1.600 173.168 174.700 0.114 0.000 0.995 39 T CA -0.266 61.901 62.100 0.110 0.000 0.970 39 T CB 1.506 70.421 68.868 0.079 0.000 0.976 39 T HN -0.037 8.424 8.240 0.369 0.000 0.441 40 L N 6.471 127.676 121.223 -0.031 0.000 2.307 40 L HA 0.612 5.135 4.340 0.040 -0.159 0.284 40 L C -1.667 175.179 176.870 -0.041 0.000 1.023 40 L CA -1.130 53.651 54.840 -0.099 0.000 0.810 40 L CB 1.947 43.712 42.059 -0.489 0.000 1.231 40 L HN 1.098 9.280 8.230 -0.080 0.000 0.423 41 V N 4.032 123.975 119.914 0.047 0.000 2.417 41 V HA 0.658 4.959 4.120 -0.030 -0.199 0.291 41 V C -1.173 174.966 176.094 0.076 0.000 1.024 41 V CA -1.244 61.068 62.300 0.021 0.000 0.861 41 V CB 1.601 33.422 31.823 -0.005 0.000 0.985 41 V HN 0.887 9.155 8.190 0.130 0.000 0.436 42 M N 4.467 124.090 119.600 0.039 0.000 2.550 42 M HA 0.997 5.692 4.480 0.058 -0.181 0.292 42 M C -1.183 175.109 176.300 -0.012 0.000 1.221 42 M CA -1.987 53.358 55.300 0.075 0.000 0.873 42 M CB 4.941 37.680 32.600 0.232 0.000 1.727 42 M HN 0.713 8.991 8.290 -0.020 0.000 0.459 43 G N -0.852 107.930 108.800 -0.030 0.000 2.636 43 G HA2 0.194 4.230 3.960 -0.084 0.000 0.246 43 G HA3 0.194 4.122 3.960 -0.054 0.000 0.246 43 G C -0.590 174.300 174.900 -0.016 0.000 1.216 43 G CA -0.619 44.450 45.100 -0.052 0.000 0.854 43 G HN 0.599 8.743 8.290 -0.046 0.118 0.572 44 R N 2.371 122.840 120.500 -0.052 0.000 2.096 44 R HA -0.345 3.962 4.340 -0.055 0.000 0.235 44 R C 1.846 178.210 176.300 0.107 0.000 1.127 44 R CA 3.045 59.134 56.100 -0.018 0.000 0.968 44 R CB -0.106 30.151 30.300 -0.071 0.000 0.861 44 R HN -0.028 8.198 8.270 -0.074 0.000 0.440 45 K N -1.840 118.595 120.400 0.058 0.000 2.057 45 K HA -0.254 4.105 4.320 0.065 0.000 0.206 45 K C 2.381 179.013 176.600 0.053 0.000 1.050 45 K CA 3.289 59.607 56.287 0.052 0.000 0.935 45 K CB -0.986 31.525 32.500 0.018 0.000 0.715 45 K HN 0.193 8.458 8.250 0.024 0.000 0.439 46 T N 1.387 115.975 114.554 0.057 0.000 2.720 46 T HA -0.393 3.970 4.350 0.021 0.000 0.268 46 T C 1.158 175.933 174.700 0.125 0.000 1.037 46 T CA 4.609 66.750 62.100 0.067 0.000 1.144 46 T CB -0.171 68.739 68.868 0.070 0.000 0.864 46 T HN -0.220 8.045 8.240 0.042 0.000 0.444 47 F N 2.789 122.772 119.950 0.054 0.000 2.102 47 F HA -0.369 4.217 4.527 0.098 0.000 0.298 47 F C 1.191 177.042 175.800 0.085 0.000 1.105 47 F CA 3.309 61.358 58.000 0.083 0.000 1.239 47 F CB 0.316 39.373 39.000 0.094 0.000 0.991 47 F HN -0.296 8.176 8.300 0.288 0.000 0.474 48 E N -1.967 118.242 120.200 0.015 0.000 2.160 48 E HA -0.452 3.774 4.350 -0.207 0.000 0.195 48 E C 2.776 179.282 176.600 -0.157 0.000 0.991 48 E CA 2.691 59.039 56.400 -0.087 0.000 0.810 48 E CB -0.971 28.772 29.700 0.072 0.000 0.742 48 E HN -0.004 8.485 8.360 0.215 0.000 0.466 49 S N -0.956 114.681 115.700 -0.105 0.000 2.368 49 S HA -0.216 4.201 4.470 -0.089 0.000 0.224 49 S C 1.916 176.439 174.600 -0.129 0.000 1.029 49 S CA 2.727 60.869 58.200 -0.098 0.000 0.988 49 S CB 0.012 63.172 63.200 -0.067 0.000 0.838 49 S HN -0.384 7.792 8.310 -0.053 0.103 0.462 50 I N -0.299 120.174 120.570 -0.161 0.000 2.315 50 I HA -0.362 3.756 4.170 -0.087 0.000 0.248 50 I C 1.339 177.309 176.117 -0.246 0.000 1.117 50 I CA 2.318 63.525 61.300 -0.155 0.000 1.404 50 I CB 0.510 38.461 38.000 -0.082 0.000 1.071 50 I HN -0.490 7.551 8.210 -0.154 0.077 0.419 51 G N -1.776 106.753 108.800 -0.452 0.000 2.284 51 G HA2 -0.379 3.443 3.960 -0.365 0.000 0.230 51 G HA3 -0.379 3.446 3.960 -0.225 0.000 0.230 51 G C -1.411 173.239 174.900 -0.416 0.000 1.021 51 G CA 0.162 45.030 45.100 -0.386 0.000 0.619 51 G HN 0.170 8.067 8.290 -0.655 0.000 0.510 52 K N -2.279 117.886 120.400 -0.393 0.000 2.615 52 K HA 0.318 4.682 4.320 0.072 0.000 0.291 52 K C -3.305 173.370 176.600 0.125 0.000 1.017 52 K CA -3.128 53.115 56.287 -0.072 0.000 0.882 52 K CB 0.521 33.015 32.500 -0.011 0.000 1.522 52 K HN -0.563 7.390 8.250 -0.377 0.071 0.412 53 P HA -0.097 4.659 4.420 0.338 -0.133 0.271 53 P C -0.692 176.659 177.300 0.085 0.000 1.218 53 P CA -0.487 62.752 63.100 0.232 0.000 0.780 53 P CB 0.313 32.098 31.700 0.142 0.000 0.901 54 L N 2.802 124.045 121.223 0.034 0.000 2.331 54 L HA 0.284 4.620 4.340 -0.007 0.000 0.278 54 L C -1.132 175.715 176.870 -0.037 0.000 1.106 54 L CA -2.138 52.689 54.840 -0.022 0.000 0.824 54 L CB -0.447 41.565 42.059 -0.079 0.000 1.142 54 L HN 0.217 8.827 8.230 0.030 -0.361 0.443 55 P HA 0.009 4.413 4.420 -0.027 0.000 0.269 55 P C -1.041 176.225 177.300 -0.056 0.000 1.209 55 P CA 0.423 63.501 63.100 -0.035 0.000 0.776 55 P CB 0.544 32.227 31.700 -0.029 0.000 0.876 56 N N -3.261 115.407 118.700 -0.054 0.000 2.776 56 N HA -0.392 4.312 4.740 -0.059 0.000 0.250 56 N C -1.454 174.004 175.510 -0.087 0.000 1.112 56 N CA 1.317 54.327 53.050 -0.067 0.000 0.733 56 N CB -1.523 36.924 38.487 -0.067 0.000 1.097 56 N HN 0.443 8.797 8.380 -0.043 0.000 0.558 57 R N -4.177 116.273 120.500 -0.083 0.000 2.728 57 R HA 0.243 4.531 4.340 -0.085 0.000 0.274 57 R C -2.373 173.886 176.300 -0.069 0.000 1.030 57 R CA -1.184 54.865 56.100 -0.086 0.000 0.876 57 R CB 2.020 32.255 30.300 -0.108 0.000 1.259 57 R HN -1.007 7.183 8.270 -0.072 0.037 0.468 58 R N 0.545 121.014 120.500 -0.053 0.000 2.347 58 R HA -0.021 4.292 4.340 -0.045 0.000 0.304 58 R C -1.679 174.580 176.300 -0.068 0.000 1.072 58 R CA 0.010 56.082 56.100 -0.046 0.000 0.980 58 R CB 0.918 31.203 30.300 -0.025 0.000 0.986 58 R HN 0.487 8.735 8.270 -0.036 0.000 0.448 59 N N 6.546 125.204 118.700 -0.069 0.000 2.469 59 N HA 0.242 4.917 4.740 -0.109 0.000 0.253 59 N C -1.807 173.643 175.510 -0.101 0.000 0.970 59 N CA 0.212 53.212 53.050 -0.083 0.000 0.940 59 N CB 1.871 40.333 38.487 -0.042 0.000 1.128 59 N HN 0.511 8.858 8.380 -0.056 0.000 0.503 60 V N 5.426 125.277 119.914 -0.105 0.000 2.417 60 V HA 0.795 5.075 4.120 -0.142 -0.245 0.291 60 V C -1.540 174.456 176.094 -0.164 0.000 1.024 60 V CA -1.419 60.803 62.300 -0.129 0.000 0.861 60 V CB 2.578 34.340 31.823 -0.101 0.000 0.985 60 V HN 1.082 9.216 8.190 -0.094 0.000 0.436 61 V N 6.975 126.738 119.914 -0.253 0.000 2.448 61 V HA 0.650 4.846 4.120 -0.222 -0.209 0.295 61 V C -1.485 174.392 176.094 -0.361 0.000 1.025 61 V CA -1.943 60.155 62.300 -0.336 0.000 0.859 61 V CB 2.884 34.358 31.823 -0.583 0.000 0.988 61 V HN 0.906 8.938 8.190 -0.262 0.000 0.431 62 L N 9.195 130.260 121.223 -0.263 0.000 2.265 62 L HA 0.697 5.108 4.340 -0.246 -0.219 0.288 62 L C -1.982 174.753 176.870 -0.224 0.000 1.058 62 L CA -1.160 53.547 54.840 -0.222 0.000 0.809 62 L CB 1.285 43.261 42.059 -0.139 0.000 1.179 62 L HN 0.541 8.653 8.230 -0.196 0.000 0.429 63 T N 4.423 118.865 114.554 -0.185 0.000 2.885 63 T HA 0.377 4.669 4.350 -0.097 0.000 0.322 63 T C -0.517 174.235 174.700 0.088 0.000 1.387 63 T CA -1.311 60.720 62.100 -0.114 0.000 1.041 63 T CB 1.477 70.168 68.868 -0.294 0.000 1.287 63 T HN 0.263 8.410 8.240 -0.156 0.000 0.491 64 S N 3.869 119.601 115.700 0.053 0.000 2.558 64 S HA 0.027 4.535 4.470 0.063 0.000 0.217 64 S C -0.558 174.043 174.600 0.001 0.000 0.975 64 S CA 1.438 59.661 58.200 0.039 0.000 0.912 64 S CB -0.010 63.193 63.200 0.004 0.000 0.776 64 S HN 0.447 8.765 8.310 0.014 0.000 0.526 65 D N 3.258 123.701 120.400 0.070 0.000 2.359 65 D HA 0.086 4.752 4.640 0.043 0.000 0.250 65 D C 0.723 177.100 176.300 0.127 0.000 1.264 65 D CA -0.296 53.763 54.000 0.098 0.000 0.911 65 D CB 0.225 41.138 40.800 0.188 0.000 1.056 65 D HN -0.397 7.960 8.370 0.077 0.059 0.499 66 T N 3.742 118.277 114.554 -0.032 0.000 3.113 66 T HA -0.038 4.249 4.350 -0.105 0.000 0.263 66 T C 1.084 175.829 174.700 0.075 0.000 1.143 66 T CA 1.797 63.858 62.100 -0.065 0.000 1.090 66 T CB -0.160 68.611 68.868 -0.162 0.000 0.922 66 T HN 0.276 8.477 8.240 -0.065 0.000 0.521 67 S N 1.149 116.907 115.700 0.097 0.000 2.548 67 S HA -0.031 4.475 4.470 0.059 0.000 0.215 67 S C -0.620 174.048 174.600 0.113 0.000 0.976 67 S CA 0.485 58.735 58.200 0.083 0.000 0.908 67 S CB 0.645 63.875 63.200 0.049 0.000 0.781 67 S HN -0.422 8.221 8.310 0.095 -0.276 0.519 68 F N 2.879 122.861 119.950 0.052 0.000 2.571 68 F HA -0.256 4.289 4.527 0.029 0.000 0.384 68 F C -0.948 174.860 175.800 0.012 0.000 1.058 68 F CA 1.533 59.554 58.000 0.036 0.000 1.200 68 F CB 0.370 39.396 39.000 0.043 0.000 1.077 68 F HN -0.717 7.626 8.300 0.357 0.172 0.558 69 N N 6.426 124.899 118.700 -0.378 0.000 2.616 69 N HA 0.076 4.771 4.740 -0.074 0.000 0.281 69 N C -2.400 172.901 175.510 -0.348 0.000 1.145 69 N CA -0.074 52.843 53.050 -0.221 0.000 0.919 69 N CB 2.164 40.596 38.487 -0.092 0.000 1.509 69 N HN -0.049 7.926 8.380 -0.676 0.000 0.537 70 V N 4.934 124.681 119.914 -0.278 0.000 2.577 70 V HA 0.133 4.149 4.120 -0.173 0.000 0.303 70 V C -1.298 174.751 176.094 -0.075 0.000 1.042 70 V CA -0.705 61.478 62.300 -0.194 0.000 0.872 70 V CB 2.695 34.388 31.823 -0.216 0.000 0.998 70 V HN 0.382 8.472 8.190 -0.166 0.000 0.423 71 E N 7.651 127.827 120.200 -0.041 0.000 2.558 71 E HA -0.091 4.245 4.350 -0.024 0.000 0.255 71 E C 0.149 176.749 176.600 0.001 0.000 0.968 71 E CA 1.282 57.672 56.400 -0.018 0.000 0.939 71 E CB -0.351 29.343 29.700 -0.010 0.000 0.921 71 E HN 0.547 8.881 8.360 -0.043 0.000 0.477 72 G N 3.089 111.885 108.800 -0.007 0.000 2.176 72 G HA2 -0.325 3.630 3.960 -0.009 0.000 0.253 72 G HA3 -0.325 3.643 3.960 0.014 0.000 0.253 72 G C -0.957 173.935 174.900 -0.014 0.000 0.979 72 G CA -0.181 44.918 45.100 -0.002 0.000 0.641 72 G HN 0.425 8.706 8.290 -0.014 0.000 0.530 73 V N 0.067 119.959 119.914 -0.037 0.000 2.495 73 V HA 0.293 4.486 4.120 -0.084 -0.123 0.298 73 V C -1.500 174.557 176.094 -0.061 0.000 1.031 73 V CA -1.297 60.953 62.300 -0.082 0.000 0.871 73 V CB 2.042 33.755 31.823 -0.183 0.000 0.988 73 V HN -0.228 7.888 8.190 -0.035 0.053 0.432 74 D N 8.183 128.535 120.400 -0.079 0.000 2.177 74 D HA 0.336 4.946 4.640 -0.051 0.000 0.247 74 D C -1.533 174.698 176.300 -0.116 0.000 1.063 74 D CA -0.893 53.062 54.000 -0.075 0.000 0.867 74 D CB 2.013 42.770 40.800 -0.071 0.000 1.168 74 D HN 0.598 8.913 8.370 -0.093 0.000 0.445 75 V N 2.042 121.884 119.914 -0.120 0.000 2.547 75 V HA 0.582 4.693 4.120 -0.277 -0.158 0.299 75 V C -0.387 175.501 176.094 -0.345 0.000 1.040 75 V CA -1.404 60.755 62.300 -0.234 0.000 0.913 75 V CB 1.935 33.665 31.823 -0.154 0.000 0.992 75 V HN 0.215 8.354 8.190 -0.085 0.000 0.449 76 I N -0.282 120.029 120.570 -0.432 0.000 2.892 76 I HA 0.643 4.562 4.170 -0.419 0.000 0.306 76 I C -0.983 174.814 176.117 -0.533 0.000 1.078 76 I CA -2.053 58.993 61.300 -0.424 0.000 1.032 76 I CB 3.308 41.176 38.000 -0.218 0.000 1.229 76 I HN 0.667 8.635 8.210 -0.403 0.000 0.435 77 H N -0.365 118.669 119.070 -0.060 0.000 2.923 77 H HA 0.631 5.344 4.556 -0.075 -0.202 0.268 77 H C -0.263 175.041 175.328 -0.040 0.000 1.148 77 H CA -1.187 54.829 56.048 -0.053 0.000 1.146 77 H CB 1.536 31.279 29.762 -0.032 0.000 1.607 77 H HN -0.062 8.348 8.280 -0.127 -0.206 0.566 78 S N -2.180 113.538 115.700 0.030 0.000 2.536 78 S HA 0.181 4.668 4.470 0.029 0.000 0.271 78 S C 0.510 175.098 174.600 -0.020 0.000 1.134 78 S CA -2.678 55.535 58.200 0.022 0.000 0.897 78 S CB 1.504 64.731 63.200 0.045 0.000 1.094 78 S HN -0.736 7.682 8.310 -0.026 -0.124 0.473 79 I N 4.750 125.313 120.570 -0.012 0.000 2.248 79 I HA -0.296 3.816 4.170 -0.096 0.000 0.248 79 I C 1.552 177.625 176.117 -0.073 0.000 1.107 79 I CA 2.545 63.816 61.300 -0.049 0.000 1.373 79 I CB -0.814 37.190 38.000 0.007 0.000 1.055 79 I HN 0.776 8.991 8.210 0.009 0.000 0.418 80 E N -1.562 118.677 120.200 0.065 0.000 2.204 80 E HA -0.322 4.305 4.350 0.463 0.000 0.195 80 E C 2.254 178.916 176.600 0.103 0.000 0.990 80 E CA 2.120 58.640 56.400 0.200 0.000 0.821 80 E CB -1.050 28.758 29.700 0.180 0.000 0.750 80 E HN -0.482 7.917 8.360 0.074 0.005 0.477 81 D N -0.255 120.144 120.400 -0.001 0.000 2.218 81 D HA -0.184 4.466 4.640 0.017 0.000 0.204 81 D C 2.316 178.565 176.300 -0.085 0.000 0.976 81 D CA 2.793 56.777 54.000 -0.027 0.000 0.853 81 D CB -0.266 40.503 40.800 -0.051 0.000 0.939 81 D HN -0.453 7.769 8.370 -0.011 0.142 0.481 82 I N -0.234 120.206 120.570 -0.218 0.000 2.264 82 I HA -0.479 3.582 4.170 -0.182 0.000 0.248 82 I C 1.912 177.877 176.117 -0.252 0.000 1.111 82 I CA 3.492 64.612 61.300 -0.300 0.000 1.382 82 I CB -0.005 37.709 38.000 -0.477 0.000 1.060 82 I HN -0.107 7.813 8.210 -0.256 0.136 0.418 83 Y N -4.959 115.348 120.300 0.010 0.000 2.639 83 Y HA -0.211 4.347 4.550 0.015 0.000 0.297 83 Y C 1.204 177.109 175.900 0.008 0.000 1.151 83 Y CA 1.215 59.322 58.100 0.011 0.000 1.335 83 Y CB -1.250 37.217 38.460 0.011 0.000 0.994 83 Y HN -0.756 7.318 8.280 -0.325 0.011 0.548 84 Q N -3.404 116.456 119.800 0.100 0.000 2.356 84 Q HA 0.088 4.475 4.340 0.078 0.000 0.205 84 Q C 0.453 176.474 176.000 0.034 0.000 0.901 84 Q CA -0.481 55.361 55.803 0.064 0.000 0.938 84 Q CB 0.735 29.502 28.738 0.047 0.000 1.081 84 Q HN -0.609 7.522 8.270 0.051 0.169 0.517 85 L N 1.299 122.532 121.223 0.017 0.000 2.410 85 L HA -0.018 4.325 4.340 0.006 0.000 0.273 85 L C -1.547 175.341 176.870 0.030 0.000 1.144 85 L CA -1.386 53.460 54.840 0.010 0.000 0.863 85 L CB -0.791 41.262 42.059 -0.009 0.000 1.140 85 L HN -0.695 7.386 8.230 0.004 0.151 0.463 86 P HA 0.162 4.607 4.420 0.041 0.000 0.276 86 P C -0.414 176.922 177.300 0.060 0.000 1.244 86 P CA -0.513 62.611 63.100 0.041 0.000 0.801 86 P CB 0.754 32.474 31.700 0.034 0.000 1.006 87 G N -0.948 107.893 108.800 0.068 0.000 2.632 87 G HA2 -0.351 3.669 3.960 0.100 0.000 0.224 87 G HA3 -0.351 3.695 3.960 0.142 0.000 0.224 87 G C -1.514 173.460 174.900 0.124 0.000 1.341 87 G CA -0.554 44.612 45.100 0.110 0.000 0.880 87 G HN -0.147 8.175 8.290 0.053 0.000 0.566 88 H N 2.926 122.020 119.070 0.040 0.000 2.800 88 H HA 0.029 4.638 4.556 -0.182 -0.163 0.291 88 H C -0.664 174.567 175.328 -0.162 0.000 1.076 88 H CA -0.704 55.252 56.048 -0.153 0.000 1.452 88 H CB 0.410 29.948 29.762 -0.373 0.000 1.461 88 H HN 0.129 8.627 8.280 0.364 0.000 0.488 89 V N 7.110 127.039 119.914 0.024 0.000 2.398 89 V HA 0.127 4.420 4.120 0.043 -0.147 0.286 89 V C -1.705 174.272 176.094 -0.194 0.000 1.026 89 V CA -1.081 61.198 62.300 -0.035 0.000 0.868 89 V CB 1.741 33.573 31.823 0.014 0.000 0.982 89 V HN 0.839 9.085 8.190 0.095 0.000 0.443 90 F N 6.998 126.954 119.950 0.011 0.000 2.411 90 F HA 0.592 5.389 4.527 0.112 -0.203 0.352 90 F C -0.147 175.739 175.800 0.144 0.000 1.123 90 F CA -1.854 56.185 58.000 0.064 0.000 1.044 90 F CB 2.210 41.211 39.000 0.001 0.000 1.135 90 F HN 0.977 9.334 8.300 0.275 0.108 0.461 91 I N 2.842 123.611 120.570 0.331 0.000 2.494 91 I HA -0.141 4.262 4.170 0.202 -0.113 0.289 91 I C -0.632 175.735 176.117 0.418 0.000 1.106 91 I CA -0.629 60.847 61.300 0.294 0.000 1.369 91 I CB -1.940 36.215 38.000 0.260 0.000 1.410 91 I HN 1.288 9.564 8.210 0.297 0.113 0.523 92 F N 8.074 128.088 119.950 0.108 0.000 2.678 92 F HA 0.286 4.947 4.527 0.224 0.000 0.305 92 F C -0.493 175.318 175.800 0.018 0.000 1.090 92 F CA -0.756 57.316 58.000 0.119 0.000 1.272 92 F CB 2.201 41.246 39.000 0.074 0.000 1.060 92 F HN 0.836 9.212 8.300 0.295 0.102 0.576 93 G N -2.057 106.550 108.800 -0.323 0.000 2.462 93 G HA2 -0.219 2.645 3.960 -1.826 0.000 0.685 93 G HA3 -0.219 3.548 3.960 -0.322 0.000 0.685 93 G C -1.820 172.865 174.900 -0.359 0.000 1.295 93 G CA -0.813 43.881 45.100 -0.678 0.000 0.941 93 G HN -0.875 7.157 8.290 -0.352 0.047 0.554 94 G N -1.684 106.957 108.800 -0.265 0.000 3.022 94 G HA2 0.130 3.971 3.960 -0.198 0.000 0.157 94 G HA3 0.130 4.054 3.960 -0.060 0.000 0.157 94 G C -0.430 174.364 174.900 -0.177 0.000 1.468 94 G CA -0.573 44.404 45.100 -0.205 0.000 1.058 94 G HN 0.168 8.365 8.290 -0.154 0.000 0.581 95 Q N 1.102 120.954 119.800 0.087 0.000 2.077 95 Q HA -0.460 4.123 4.340 0.404 0.000 0.206 95 Q C 2.245 178.298 176.000 0.088 0.000 0.989 95 Q CA 4.108 60.028 55.803 0.195 0.000 0.853 95 Q CB -0.338 28.512 28.738 0.186 0.000 0.907 95 Q HN 0.587 8.914 8.270 0.094 0.000 0.418 96 T N -2.696 111.869 114.554 0.018 0.000 2.684 96 T HA -0.322 4.043 4.350 0.025 0.000 0.267 96 T C 1.577 176.261 174.700 -0.027 0.000 1.036 96 T CA 2.821 64.922 62.100 0.002 0.000 1.148 96 T CB -0.412 68.451 68.868 -0.007 0.000 0.863 96 T HN -0.082 8.164 8.240 0.009 0.000 0.436 97 L N 1.804 122.963 121.223 -0.107 0.000 2.046 97 L HA -0.232 4.198 4.340 -0.070 -0.132 0.208 97 L C 2.589 179.424 176.870 -0.059 0.000 1.077 97 L CA 2.508 57.269 54.840 -0.131 0.000 0.747 97 L CB -1.139 40.778 42.059 -0.236 0.000 0.896 97 L HN -0.614 7.526 8.230 -0.151 0.000 0.432 98 Y N -2.373 117.955 120.300 0.047 0.000 2.145 98 Y HA -0.531 4.054 4.550 0.058 0.000 0.286 98 Y C 2.553 178.397 175.900 -0.094 0.000 1.145 98 Y CA 2.794 60.894 58.100 -0.001 0.000 1.148 98 Y CB -1.127 37.330 38.460 -0.005 0.000 0.981 98 Y HN -0.038 8.083 8.280 -0.265 0.000 0.507 99 E N -1.661 118.582 120.200 0.072 0.000 2.085 99 E HA -0.389 3.938 4.350 -0.039 0.000 0.194 99 E C 2.507 179.124 176.600 0.028 0.000 0.994 99 E CA 2.996 59.403 56.400 0.012 0.000 0.801 99 E CB -0.373 29.338 29.700 0.019 0.000 0.743 99 E HN -0.116 8.300 8.360 0.093 0.000 0.453 100 E N -3.722 116.500 120.200 0.038 0.000 2.274 100 E HA -0.239 4.137 4.350 0.043 0.000 0.194 100 E C 1.230 177.873 176.600 0.071 0.000 0.996 100 E CA 2.196 58.622 56.400 0.044 0.000 0.840 100 E CB 0.395 30.111 29.700 0.026 0.000 0.772 100 E HN -0.441 7.854 8.360 0.032 0.085 0.491 101 M N -3.568 116.085 119.600 0.088 0.000 2.379 101 M HA 0.231 4.787 4.480 0.127 0.000 0.265 101 M C 2.080 178.473 176.300 0.155 0.000 1.095 101 M CA -0.743 54.632 55.300 0.124 0.000 1.075 101 M CB 0.279 32.953 32.600 0.125 0.000 1.443 101 M HN -0.475 7.716 8.290 0.091 0.154 0.519 102 I N 2.876 123.520 120.570 0.123 0.000 2.335 102 I HA -0.543 3.732 4.170 0.174 0.000 0.251 102 I C -0.216 176.031 176.117 0.217 0.000 1.129 102 I CA 4.163 65.544 61.300 0.135 0.000 1.402 102 I CB 0.041 38.032 38.000 -0.016 0.000 1.069 102 I HN 0.109 8.368 8.210 0.081 0.000 0.424 103 D N -1.726 118.770 120.400 0.159 0.000 2.349 103 D HA -0.043 4.700 4.640 0.171 0.000 0.224 103 D C 0.353 176.734 176.300 0.136 0.000 1.029 103 D CA 1.655 55.741 54.000 0.143 0.000 0.879 103 D CB -0.589 40.266 40.800 0.091 0.000 0.906 103 D HN 0.270 8.703 8.370 0.121 0.010 0.528 104 K N -2.575 117.929 120.400 0.172 0.000 2.435 104 K HA 0.145 4.544 4.320 0.132 0.000 0.199 104 K C 0.975 177.694 176.600 0.198 0.000 1.153 104 K CA -0.306 56.088 56.287 0.178 0.000 0.974 104 K CB 1.721 34.364 32.500 0.238 0.000 0.997 104 K HN 0.008 8.174 8.250 0.190 0.197 0.547 105 V N -2.407 117.645 119.914 0.230 0.000 2.881 105 V HA -0.037 4.203 4.120 0.199 0.000 0.303 105 V C -0.115 176.120 176.094 0.235 0.000 1.070 105 V CA -0.862 61.577 62.300 0.232 0.000 1.074 105 V CB 0.945 32.915 31.823 0.245 0.000 1.012 105 V HN -0.805 7.537 8.190 0.254 0.000 0.482 106 D N 2.461 122.971 120.400 0.183 0.000 2.123 106 D HA -0.140 4.563 4.640 0.106 0.000 0.200 106 D C -0.325 176.118 176.300 0.239 0.000 0.976 106 D CA 3.235 57.324 54.000 0.149 0.000 0.831 106 D CB 0.590 41.442 40.800 0.087 0.000 0.974 106 D HN 0.364 8.829 8.370 0.157 0.000 0.469 107 D N -6.766 113.797 120.400 0.271 0.000 2.643 107 D HA 0.399 5.390 4.640 0.487 -0.059 0.283 107 D C -2.233 174.150 176.300 0.138 0.000 1.242 107 D CA -1.198 52.964 54.000 0.271 0.000 0.863 107 D CB 2.966 43.874 40.800 0.180 0.000 1.382 107 D HN -0.711 7.798 8.370 0.232 0.000 0.444 108 M N -3.922 115.652 119.600 -0.043 0.000 2.326 108 M HA 0.387 5.057 4.480 0.056 -0.157 0.292 108 M C -1.780 174.436 176.300 -0.140 0.000 1.081 108 M CA -0.267 54.962 55.300 -0.118 0.000 0.919 108 M CB 5.020 37.365 32.600 -0.424 0.000 1.634 108 M HN 0.664 8.814 8.290 -0.062 0.102 0.451 109 Y N 2.158 122.535 120.300 0.127 0.000 2.504 109 Y HA 0.424 5.261 4.550 0.195 -0.170 0.339 109 Y C -1.055 174.870 175.900 0.042 0.000 0.974 109 Y CA -1.090 57.097 58.100 0.145 0.000 1.232 109 Y CB 0.347 38.910 38.460 0.171 0.000 1.108 109 Y HN 1.113 9.512 8.280 0.382 0.110 0.509 110 I N 4.353 124.963 120.570 0.066 0.000 2.389 110 I HA 0.627 4.893 4.170 -0.185 -0.207 0.288 110 I C -0.474 175.588 176.117 -0.091 0.000 0.999 110 I CA -1.418 59.801 61.300 -0.135 0.000 1.129 110 I CB 3.059 40.871 38.000 -0.314 0.000 1.288 110 I HN 0.842 8.996 8.210 0.080 0.104 0.444 111 T N 10.517 124.981 114.554 -0.150 0.000 2.727 111 T HA 0.382 4.787 4.350 -0.231 -0.194 0.298 111 T C -0.439 173.987 174.700 -0.456 0.000 0.942 111 T CA -0.117 61.833 62.100 -0.250 0.000 0.997 111 T CB 0.237 68.994 68.868 -0.185 0.000 0.917 111 T HN 0.819 8.975 8.240 -0.139 0.000 0.487 112 V N 9.909 129.559 119.914 -0.439 0.000 2.405 112 V HA 0.082 3.963 4.120 -0.694 -0.178 0.264 112 V C -0.489 175.360 176.094 -0.409 0.000 1.048 112 V CA -0.123 61.897 62.300 -0.467 0.000 0.966 112 V CB 0.273 31.935 31.823 -0.270 0.000 1.015 112 V HN 0.844 8.827 8.190 -0.345 0.000 0.477 113 I N 8.948 129.218 120.570 -0.500 0.000 2.322 113 I HA -0.016 3.892 4.170 -0.437 0.000 0.292 113 I C 0.406 176.399 176.117 -0.207 0.000 1.060 113 I CA -1.813 59.191 61.300 -0.493 0.000 1.309 113 I CB -1.539 35.859 38.000 -1.003 0.000 1.415 113 I HN 0.946 8.697 8.210 -0.574 0.115 0.492 114 E N 8.787 128.913 120.200 -0.122 0.000 2.515 114 E HA -0.013 4.312 4.350 -0.042 0.000 0.315 114 E C -0.545 176.060 176.600 0.008 0.000 1.523 114 E CA -0.586 55.784 56.400 -0.051 0.000 1.704 114 E CB -2.358 27.300 29.700 -0.070 0.000 1.395 114 E HN 0.441 8.617 8.360 -0.131 0.104 0.490 115 G N -1.648 107.200 108.800 0.080 0.000 2.687 115 G HA2 0.238 4.192 3.960 -0.010 0.000 0.291 115 G HA3 0.238 4.246 3.960 0.081 0.000 0.291 115 G C -3.069 171.907 174.900 0.128 0.000 1.420 115 G CA -0.141 45.003 45.100 0.074 0.000 0.796 115 G HN -0.230 8.051 8.290 0.098 0.067 0.485 116 K N 0.012 120.382 120.400 -0.051 0.000 2.507 116 K HA 0.421 4.980 4.320 0.182 -0.129 0.253 116 K C -1.186 175.341 176.600 -0.121 0.000 0.969 116 K CA -0.626 55.676 56.287 0.024 0.000 0.908 116 K CB 1.038 33.534 32.500 -0.007 0.000 1.127 116 K HN 0.090 8.211 8.250 -0.214 0.000 0.437 117 F N 3.290 123.276 119.950 0.060 0.000 2.483 117 F HA 0.142 4.675 4.527 0.010 0.000 0.329 117 F C -0.026 175.743 175.800 -0.051 0.000 1.064 117 F CA -1.193 56.827 58.000 0.032 0.000 0.986 117 F CB 2.812 41.895 39.000 0.137 0.000 1.218 117 F HN 0.419 9.421 8.300 0.534 -0.382 0.484 118 R N 1.251 121.752 120.500 0.002 0.000 2.401 118 R HA -0.056 4.232 4.340 -0.086 0.000 0.299 118 R C -0.791 175.355 176.300 -0.256 0.000 1.064 118 R CA 0.492 56.473 56.100 -0.198 0.000 1.000 118 R CB 0.255 30.281 30.300 -0.456 0.000 0.973 118 R HN 0.238 8.487 8.270 -0.035 0.000 0.438 119 G N 3.157 111.902 108.800 -0.092 0.000 2.642 119 G HA2 0.285 4.410 3.960 0.131 0.000 0.293 119 G HA3 0.285 4.129 3.960 -0.194 0.000 0.293 119 G C -1.903 173.165 174.900 0.281 0.000 1.341 119 G CA -0.423 44.689 45.100 0.021 0.000 0.916 119 G HN -0.246 8.046 8.290 0.004 0.000 0.474 120 D N -3.345 117.265 120.400 0.350 0.000 2.520 120 D HA 0.176 5.068 4.640 0.421 0.000 0.223 120 D C -0.279 176.198 176.300 0.294 0.000 1.186 120 D CA -0.524 53.684 54.000 0.347 0.000 0.821 120 D CB 1.220 42.177 40.800 0.262 0.000 1.072 120 D HN 0.226 8.769 8.370 0.289 0.000 0.518 121 T N -3.747 110.917 114.554 0.182 0.000 2.916 121 T HA 0.457 5.185 4.350 0.380 -0.149 0.305 121 T C -1.893 172.861 174.700 0.089 0.000 1.119 121 T CA -1.248 60.991 62.100 0.231 0.000 1.008 121 T CB 2.939 71.885 68.868 0.130 0.000 1.129 121 T HN -0.677 7.569 8.240 0.010 0.000 0.480 122 F N 0.435 120.478 119.950 0.155 0.000 2.599 122 F HA 0.551 5.342 4.527 0.200 -0.144 0.311 122 F C -1.410 174.519 175.800 0.216 0.000 1.076 122 F CA -1.302 56.801 58.000 0.173 0.000 0.937 122 F CB 5.250 44.318 39.000 0.114 0.000 1.282 122 F HN 0.630 9.581 8.300 0.471 -0.368 0.460 123 F N 2.974 123.048 119.950 0.208 0.000 2.429 123 F HA 0.336 4.937 4.527 0.124 0.000 0.348 123 F C -2.153 173.716 175.800 0.114 0.000 1.109 123 F CA -1.786 56.267 58.000 0.089 0.000 1.232 123 F CB 1.864 40.814 39.000 -0.084 0.000 1.157 123 F HN 0.736 9.293 8.300 0.428 0.000 0.564 124 P HA 0.204 4.586 4.420 -0.063 0.000 0.269 124 P C -2.426 174.850 177.300 -0.040 0.000 1.209 124 P CA -1.017 61.959 63.100 -0.207 0.000 0.776 124 P CB -0.639 30.883 31.700 -0.297 0.000 0.876 125 P HA -0.090 4.322 4.420 -0.014 0.000 0.267 125 P C -1.828 175.552 177.300 0.133 0.000 1.200 125 P CA 0.422 63.539 63.100 0.028 0.000 0.772 125 P CB 0.782 32.472 31.700 -0.016 0.000 0.855 126 Y N -2.611 117.686 120.300 -0.004 0.000 2.625 126 Y HA 0.383 4.989 4.550 0.093 0.000 0.338 126 Y C -1.925 173.982 175.900 0.013 0.000 1.123 126 Y CA -1.789 56.333 58.100 0.037 0.000 1.046 126 Y CB 1.345 39.805 38.460 0.001 0.000 1.299 126 Y HN -0.210 7.824 8.280 -0.410 0.000 0.464 127 T N 0.710 115.380 114.554 0.194 0.000 2.863 127 T HA 0.343 4.638 4.350 -0.091 0.000 0.285 127 T C 0.899 175.733 174.700 0.224 0.000 1.009 127 T CA -2.990 59.163 62.100 0.089 0.000 0.989 127 T CB 1.984 70.919 68.868 0.111 0.000 1.004 127 T HN 0.010 8.493 8.240 0.405 0.000 0.455 128 F N 5.983 126.087 119.950 0.257 0.000 2.583 128 F HA -0.140 4.649 4.527 0.437 0.000 0.297 128 F C 0.952 176.871 175.800 0.198 0.000 1.131 128 F CA 2.236 60.404 58.000 0.280 0.000 1.467 128 F CB -0.280 38.826 39.000 0.176 0.000 1.097 128 F HN 0.773 9.243 8.300 0.284 0.000 0.586 129 E N -0.535 119.829 120.200 0.273 0.000 2.204 129 E HA -0.356 4.082 4.350 0.147 0.000 0.195 129 E C 1.719 178.373 176.600 0.090 0.000 0.990 129 E CA 2.682 59.174 56.400 0.154 0.000 0.821 129 E CB -0.276 29.484 29.700 0.100 0.000 0.750 129 E HN -0.518 7.949 8.360 0.245 0.039 0.477 130 D N -3.005 117.446 120.400 0.085 0.000 2.367 130 D HA 0.106 4.644 4.640 -0.169 0.000 0.207 130 D C -1.373 174.687 176.300 -0.399 0.000 1.034 130 D CA 0.724 54.614 54.000 -0.183 0.000 0.861 130 D CB 0.861 41.501 40.800 -0.268 0.000 0.943 130 D HN 0.006 8.353 8.370 0.210 0.149 0.515 131 W N -2.459 118.893 121.300 0.088 0.000 2.715 131 W HA 0.368 5.185 4.660 0.037 -0.135 0.331 131 W C -0.978 175.631 176.519 0.149 0.000 1.031 131 W CA -1.562 55.831 57.345 0.080 0.000 1.237 131 W CB 2.743 32.221 29.460 0.031 0.000 1.378 131 W HN -0.910 7.298 8.180 0.337 0.174 0.454 132 E N 2.630 122.994 120.200 0.274 0.000 2.283 132 E HA 0.268 4.739 4.350 0.202 0.000 0.278 132 E C -0.503 176.210 176.600 0.189 0.000 1.027 132 E CA -1.490 55.024 56.400 0.189 0.000 0.843 132 E CB 2.640 32.387 29.700 0.078 0.000 1.062 132 E HN 0.761 9.237 8.360 0.195 0.000 0.401 133 V N 7.886 127.902 119.914 0.170 0.000 2.326 133 V HA -0.101 4.119 4.120 0.167 0.000 0.249 133 V C -0.245 175.880 176.094 0.051 0.000 1.114 133 V CA 0.736 63.113 62.300 0.129 0.000 1.028 133 V CB -1.069 30.808 31.823 0.091 0.000 1.170 133 V HN 0.582 8.865 8.190 0.155 0.000 0.494 134 A N 9.968 132.780 122.820 -0.014 0.000 1.930 134 A HA -0.134 4.177 4.320 -0.015 0.000 0.217 134 A C -0.620 176.999 177.584 0.058 0.000 1.175 134 A CA 1.967 53.982 52.037 -0.037 0.000 0.627 134 A CB 0.502 19.362 19.000 -0.232 0.000 0.815 134 A HN 0.605 8.713 8.150 -0.070 0.000 0.443 135 S N -7.617 108.143 115.700 0.101 0.000 2.552 135 S HA 0.124 4.648 4.470 0.090 0.000 0.272 135 S C -2.278 172.399 174.600 0.128 0.000 1.150 135 S CA -0.177 58.098 58.200 0.126 0.000 0.849 135 S CB 1.856 65.160 63.200 0.173 0.000 1.113 135 S HN -0.627 7.742 8.310 0.100 0.000 0.458 136 S N 2.418 118.175 115.700 0.095 0.000 2.776 136 S HA 0.673 5.400 4.470 0.096 -0.200 0.284 136 S C -0.910 173.727 174.600 0.062 0.000 1.160 136 S CA -0.496 57.748 58.200 0.072 0.000 1.051 136 S CB 1.308 64.521 63.200 0.022 0.000 1.037 136 S HN 0.150 8.507 8.310 0.079 0.000 0.485 137 V N 8.319 128.288 119.914 0.092 0.000 2.483 137 V HA 0.250 4.400 4.120 0.051 0.000 0.297 137 V C -1.126 174.984 176.094 0.027 0.000 1.027 137 V CA -1.106 61.250 62.300 0.094 0.000 0.855 137 V CB 3.326 35.256 31.823 0.179 0.000 0.995 137 V HN 0.682 8.949 8.190 0.128 0.000 0.424 138 E N 7.016 127.181 120.200 -0.058 0.000 2.376 138 E HA -0.148 4.130 4.350 -0.288 -0.100 0.266 138 E C 0.023 176.487 176.600 -0.225 0.000 1.009 138 E CA 0.520 56.805 56.400 -0.192 0.000 0.902 138 E CB 0.305 29.910 29.700 -0.159 0.000 0.972 138 E HN 0.436 8.773 8.360 -0.038 0.000 0.439 139 G N 3.609 112.047 108.800 -0.604 0.000 2.483 139 G HA2 -0.083 3.872 3.960 -0.009 0.000 0.248 139 G HA3 -0.083 2.944 3.960 -1.555 0.000 0.248 139 G C -1.108 173.554 174.900 -0.397 0.000 1.248 139 G CA -0.183 44.538 45.100 -0.632 0.000 0.838 139 G HN 0.568 8.216 8.290 -0.885 0.111 0.566 140 K N 0.613 120.965 120.400 -0.080 0.000 2.205 140 K HA 0.031 4.311 4.320 -0.067 0.000 0.279 140 K C -0.381 176.237 176.600 0.030 0.000 1.027 140 K CA -0.656 55.616 56.287 -0.025 0.000 0.932 140 K CB 0.503 33.020 32.500 0.029 0.000 1.032 140 K HN 0.018 8.309 8.250 0.068 0.000 0.466 141 L N 3.135 124.364 121.223 0.010 0.000 2.379 141 L HA 0.346 4.894 4.340 0.102 -0.146 0.269 141 L C -0.120 176.777 176.870 0.045 0.000 1.084 141 L CA -0.624 54.244 54.840 0.048 0.000 0.802 141 L CB 1.120 43.191 42.059 0.020 0.000 1.175 141 L HN 0.157 8.375 8.230 -0.020 0.000 0.448 142 D N 1.638 122.071 120.400 0.055 0.000 3.182 142 D HA -0.020 4.641 4.640 0.035 0.000 0.352 142 D C -0.316 176.013 176.300 0.050 0.000 1.421 142 D CA -0.576 53.451 54.000 0.045 0.000 0.912 142 D CB 0.344 41.171 40.800 0.046 0.000 1.461 142 D HN 0.340 8.634 8.370 0.066 0.116 0.548 143 E N -2.614 117.614 120.200 0.046 0.000 2.049 143 E HA -0.287 4.090 4.350 0.045 0.000 0.198 143 E C 1.062 177.704 176.600 0.069 0.000 1.007 143 E CA 2.714 59.143 56.400 0.050 0.000 0.809 143 E CB -0.504 29.222 29.700 0.043 0.000 0.749 143 E HN 0.284 8.668 8.360 0.041 0.000 0.450 144 K N -4.395 116.051 120.400 0.076 0.000 2.400 144 K HA -0.052 4.353 4.320 0.141 0.000 0.194 144 K C -0.197 176.460 176.600 0.095 0.000 1.033 144 K CA 0.171 56.523 56.287 0.108 0.000 1.021 144 K CB 0.768 33.328 32.500 0.099 0.000 0.808 144 K HN -0.223 8.213 8.250 0.065 -0.148 0.505 145 N N 0.167 118.908 118.700 0.069 0.000 2.682 145 N HA 0.238 4.988 4.740 0.017 0.000 0.252 145 N C -1.246 174.310 175.510 0.077 0.000 1.081 145 N CA -0.153 52.927 53.050 0.049 0.000 0.844 145 N CB 1.521 40.039 38.487 0.052 0.000 1.167 145 N HN 0.100 8.645 8.380 0.070 -0.124 0.523 146 T N -1.935 112.666 114.554 0.078 0.000 3.044 146 T HA 0.200 4.589 4.350 0.066 0.000 0.260 146 T C -0.636 174.109 174.700 0.075 0.000 1.019 146 T CA -0.012 62.133 62.100 0.075 0.000 0.921 146 T CB 0.755 69.669 68.868 0.077 0.000 1.053 146 T HN 0.381 8.671 8.240 0.083 0.000 0.533 147 I N 2.583 123.203 120.570 0.082 0.000 2.321 147 I HA 0.384 4.598 4.170 0.073 0.000 0.291 147 I C -2.370 173.821 176.117 0.123 0.000 0.998 147 I CA -3.278 58.072 61.300 0.083 0.000 1.227 147 I CB 1.295 39.348 38.000 0.089 0.000 1.368 147 I HN -0.627 7.620 8.210 0.062 0.000 0.466 148 P HA 0.044 4.429 4.420 -0.057 0.000 0.265 148 P C -2.022 175.264 177.300 -0.025 0.000 1.193 148 P CA 0.063 63.154 63.100 -0.015 0.000 0.765 148 P CB 0.101 31.765 31.700 -0.060 0.000 0.823 149 H N -2.027 116.873 119.070 -0.284 0.000 3.046 149 H HA 0.860 5.365 4.556 -0.383 -0.179 0.361 149 H C -1.605 173.413 175.328 -0.517 0.000 1.235 149 H CA -1.586 54.204 56.048 -0.430 0.000 1.146 149 H CB 3.394 32.829 29.762 -0.544 0.000 1.859 149 H HN 0.253 8.187 8.280 -0.577 0.000 0.548 150 T N 2.370 116.625 114.554 -0.499 0.000 2.879 150 T HA 0.381 4.539 4.350 -0.542 -0.133 0.290 150 T C -1.617 172.804 174.700 -0.465 0.000 0.993 150 T CA -0.617 61.202 62.100 -0.468 0.000 0.975 150 T CB 1.956 70.678 68.868 -0.243 0.000 0.981 150 T HN 0.499 8.497 8.240 -0.403 0.000 0.439 151 F N 6.074 125.932 119.950 -0.153 0.000 2.413 151 F HA 0.189 4.710 4.527 -0.200 -0.114 0.359 151 F C -0.725 175.057 175.800 -0.030 0.000 1.122 151 F CA -0.387 57.521 58.000 -0.154 0.000 1.160 151 F CB -0.332 38.530 39.000 -0.230 0.000 1.146 151 F HN 0.930 9.050 8.300 -0.300 0.000 0.514 152 L N 2.204 123.520 121.223 0.156 0.000 2.317 152 L HA 0.605 5.225 4.340 0.161 -0.183 0.281 152 L C -1.064 175.931 176.870 0.208 0.000 1.024 152 L CA -1.489 53.445 54.840 0.157 0.000 0.810 152 L CB 2.407 44.538 42.059 0.119 0.000 1.240 152 L HN 1.198 9.374 8.230 0.102 0.115 0.427 153 H N 5.016 124.118 119.070 0.052 0.000 2.638 153 H HA 0.519 5.064 4.556 -0.287 -0.162 0.317 153 H C -1.646 173.645 175.328 -0.061 0.000 1.006 153 H CA -2.463 53.518 56.048 -0.112 0.000 1.222 153 H CB 2.299 32.009 29.762 -0.087 0.000 1.419 153 H HN 0.577 9.000 8.280 0.238 0.000 0.489 154 L N 6.967 128.135 121.223 -0.092 0.000 2.317 154 L HA 0.724 5.299 4.340 0.045 -0.208 0.281 154 L C -1.227 175.670 176.870 0.045 0.000 1.024 154 L CA -1.399 53.432 54.840 -0.015 0.000 0.810 154 L CB 2.357 44.380 42.059 -0.060 0.000 1.240 154 L HN 0.928 9.109 8.230 -0.081 0.000 0.427 155 I N 0.710 121.369 120.570 0.148 0.000 2.465 155 I HA 0.339 4.637 4.170 0.214 0.000 0.291 155 I C -1.296 174.936 176.117 0.192 0.000 1.014 155 I CA -1.689 59.701 61.300 0.150 0.000 1.093 155 I CB 3.604 41.562 38.000 -0.070 0.000 1.267 155 I HN 0.830 9.126 8.210 0.144 0.000 0.431 156 R N 7.538 128.035 120.500 -0.005 0.000 2.484 156 R HA -0.204 3.520 4.340 -1.226 -0.119 0.293 156 R C -0.602 175.506 176.300 -0.320 0.000 1.023 156 R CA 0.876 56.617 56.100 -0.598 0.000 1.037 156 R CB 0.429 30.334 30.300 -0.658 0.000 0.951 156 R HN -0.307 8.038 8.270 0.124 0.000 0.418 157 K N 6.398 126.590 120.400 -0.347 0.000 2.270 157 K HA -0.087 4.163 4.320 -0.116 0.000 0.276 157 K C -0.528 175.968 176.600 -0.173 0.000 1.023 157 K CA 0.165 56.343 56.287 -0.183 0.000 0.955 157 K CB 0.695 33.116 32.500 -0.132 0.000 0.975 157 K HN 0.298 8.135 8.250 -0.509 0.107 0.471 158 A N 1.975 124.731 122.820 -0.108 0.000 2.354 158 A HA 0.123 4.381 4.320 -0.104 0.000 0.269 158 A C -0.393 177.147 177.584 -0.074 0.000 1.109 158 A CA -0.360 51.624 52.037 -0.088 0.000 0.800 158 A CB 0.657 19.621 19.000 -0.061 0.000 1.045 158 A HN 0.176 8.277 8.150 -0.082 0.000 0.489 159 V N 0.527 120.399 119.914 -0.069 0.000 2.368 159 V HA 0.328 4.417 4.120 -0.051 0.000 0.266 159 V C -1.686 174.385 176.094 -0.039 0.000 1.045 159 V CA -1.834 60.434 62.300 -0.053 0.000 0.899 159 V CB 0.181 31.972 31.823 -0.053 0.000 1.006 159 V HN 0.126 8.272 8.190 -0.073 0.000 0.470 160 P HA 0.419 4.824 4.420 -0.024 0.000 0.290 160 P C -1.446 175.843 177.300 -0.019 0.000 1.307 160 P CA -0.825 62.261 63.100 -0.024 0.000 0.948 160 P CB 1.128 32.816 31.700 -0.021 0.000 1.312 161 R N 0.000 120.491 120.500 -0.016 0.000 2.786 161 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 161 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 161 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 161 R HN 0.000 8.260 8.270 -0.016 0.000 0.535