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 1ur6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALKRIHKEL NDLARDPPAQ CSAGPVGDDM FHWQATIMGP NDSPYQGGVF DATA SEQUENCE FLTIHFPTDY PFKPPKVAFT TRIYHPNINS NGSICLDILR SQWSPALTIS DATA SEQUENCE KVLLSICSLL CDPNPDDPLV PEIARIYKTD REKYNRIARE WTQKYAM 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 4.513 4.480 0.056 0.000 0.227 1 M C 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.642 32.600 0.071 0.000 1.302 2 A N 0.265 123.151 122.820 0.110 0.000 2.340 2 A HA 0.190 4.570 4.320 0.100 0.000 0.213 2 A C 1.014 178.688 177.584 0.151 0.000 1.299 2 A CA 0.052 52.168 52.037 0.133 0.000 0.994 2 A CB 0.185 19.302 19.000 0.196 0.000 1.132 2 A HN 0.071 8.290 8.150 0.114 0.000 0.519 3 L N 0.453 121.764 121.223 0.146 0.000 2.201 3 L HA -0.246 4.207 4.340 0.189 0.000 0.212 3 L C 1.061 177.983 176.870 0.086 0.000 1.105 3 L CA 2.179 57.095 54.840 0.127 0.000 0.775 3 L CB 0.013 42.122 42.059 0.083 0.000 0.913 3 L HN 0.089 8.397 8.230 0.131 0.000 0.440 4 K N -0.800 119.651 120.400 0.085 0.000 2.160 4 K HA -0.465 3.912 4.320 0.095 0.000 0.206 4 K C 1.602 178.280 176.600 0.129 0.000 1.047 4 K CA 3.047 59.392 56.287 0.096 0.000 0.930 4 K CB -0.688 31.860 32.500 0.079 0.000 0.720 4 K HN 0.367 8.641 8.250 0.083 0.025 0.450 5 R N -1.461 119.114 120.500 0.125 0.000 2.103 5 R HA -0.334 4.070 4.340 0.106 0.000 0.242 5 R C 2.326 178.746 176.300 0.199 0.000 1.142 5 R CA 3.284 59.469 56.100 0.141 0.000 0.960 5 R CB -0.309 30.065 30.300 0.123 0.000 0.858 5 R HN -0.716 7.592 8.270 0.115 0.031 0.439 6 I N -2.128 118.551 120.570 0.183 0.000 2.163 6 I HA -0.503 3.690 4.170 0.037 0.000 0.243 6 I C 1.767 178.123 176.117 0.398 0.000 1.085 6 I CA 4.233 65.639 61.300 0.176 0.000 1.347 6 I CB -0.144 37.888 38.000 0.054 0.000 1.044 6 I HN -0.306 7.900 8.210 0.164 0.102 0.408 7 H N -0.471 118.694 119.070 0.158 0.000 2.395 7 H HA -0.367 4.288 4.556 0.165 0.000 0.299 7 H C 1.942 177.359 175.328 0.147 0.000 1.070 7 H CA 2.904 59.036 56.048 0.140 0.000 1.356 7 H CB 0.669 30.470 29.762 0.064 0.000 1.401 7 H HN -0.628 7.824 8.280 0.286 0.000 0.524 8 K N 0.138 120.669 120.400 0.218 0.000 2.026 8 K HA -0.381 3.996 4.320 0.094 0.000 0.208 8 K C 2.428 179.123 176.600 0.158 0.000 1.048 8 K CA 3.306 59.676 56.287 0.137 0.000 0.929 8 K CB -0.158 32.409 32.500 0.112 0.000 0.713 8 K HN 0.478 8.759 8.250 0.235 0.109 0.439 9 E N -1.166 119.175 120.200 0.235 0.000 2.150 9 E HA -0.326 4.155 4.350 0.218 0.000 0.193 9 E C 2.098 179.005 176.600 0.512 0.000 0.985 9 E CA 2.868 59.455 56.400 0.312 0.000 0.814 9 E CB -0.018 29.832 29.700 0.251 0.000 0.752 9 E HN 0.047 8.549 8.360 0.237 0.000 0.466 10 L N 0.317 121.875 121.223 0.558 0.000 2.017 10 L HA -0.374 4.033 4.340 0.111 0.000 0.208 10 L C 1.071 177.927 176.870 -0.023 0.000 1.073 10 L CA 3.481 58.458 54.840 0.229 0.000 0.745 10 L CB -0.015 42.092 42.059 0.080 0.000 0.894 10 L HN -0.496 7.936 8.230 0.508 0.103 0.432 11 N N -3.153 115.528 118.700 -0.031 0.000 2.270 11 N HA -0.306 4.367 4.740 -0.111 0.000 0.181 11 N C 1.694 177.202 175.510 -0.003 0.000 1.016 11 N CA 3.065 56.073 53.050 -0.069 0.000 0.870 11 N CB 0.311 38.739 38.487 -0.099 0.000 0.979 11 N HN -0.310 8.067 8.380 -0.005 0.000 0.431 12 D N 1.267 121.701 120.400 0.057 0.000 2.084 12 D HA -0.269 4.397 4.640 0.043 0.000 0.194 12 D C 1.526 177.871 176.300 0.074 0.000 0.990 12 D CA 3.765 57.806 54.000 0.070 0.000 0.826 12 D CB 0.266 41.126 40.800 0.099 0.000 0.971 12 D HN -0.104 8.223 8.370 0.089 0.096 0.453 13 L N -3.842 117.454 121.223 0.121 0.000 2.645 13 L HA 0.089 4.487 4.340 0.097 0.000 0.235 13 L C 0.176 177.061 176.870 0.025 0.000 1.150 13 L CA 0.272 55.179 54.840 0.113 0.000 0.911 13 L CB -0.973 41.233 42.059 0.244 0.000 1.077 13 L HN 0.050 8.388 8.230 0.179 0.000 0.438 14 A N -0.003 122.809 122.820 -0.014 0.000 1.909 14 A HA 0.193 4.667 4.320 -0.068 -0.195 0.209 14 A C 1.553 179.120 177.584 -0.030 0.000 1.247 14 A CA 1.431 53.436 52.037 -0.054 0.000 0.660 14 A CB 0.246 19.190 19.000 -0.095 0.000 0.910 14 A HN -0.326 7.589 8.150 0.002 0.236 0.465 15 R N -1.217 119.272 120.500 -0.018 0.000 2.055 15 R HA -0.171 4.159 4.340 -0.017 0.000 0.228 15 R C 0.937 177.237 176.300 0.000 0.000 1.143 15 R CA 1.712 57.805 56.100 -0.011 0.000 0.945 15 R CB 0.717 31.012 30.300 -0.008 0.000 0.841 15 R HN -0.071 8.189 8.270 -0.016 0.000 0.429 16 D N -2.283 118.124 120.400 0.011 0.000 2.460 16 D HA 0.436 5.085 4.640 0.014 0.000 0.268 16 D C -1.922 174.397 176.300 0.032 0.000 1.153 16 D CA -2.900 51.111 54.000 0.019 0.000 0.929 16 D CB -0.133 40.678 40.800 0.019 0.000 1.015 16 D HN -0.575 7.804 8.370 0.014 0.000 0.502 17 P HA 0.228 4.688 4.420 0.066 0.000 0.278 17 P C -1.497 175.833 177.300 0.050 0.000 1.238 17 P CA -1.564 61.564 63.100 0.048 0.000 0.794 17 P CB -0.241 31.480 31.700 0.036 0.000 0.955 18 P HA -0.023 4.426 4.420 0.048 0.000 0.323 18 P C -1.331 176.000 177.300 0.052 0.000 1.319 18 P CA -0.799 62.336 63.100 0.058 0.000 0.741 18 P CB 0.691 32.433 31.700 0.070 0.000 1.545 19 A N -1.175 121.675 122.820 0.050 0.000 2.396 19 A HA -0.072 4.273 4.320 0.042 0.000 0.279 19 A C -0.210 177.406 177.584 0.053 0.000 1.165 19 A CA 0.583 52.648 52.037 0.047 0.000 0.824 19 A CB -0.304 18.721 19.000 0.042 0.000 1.100 19 A HN 0.147 8.327 8.150 0.050 0.000 0.516 20 Q N 0.987 120.818 119.800 0.052 0.000 2.858 20 Q HA -0.419 3.956 4.340 0.057 0.000 0.191 20 Q C -0.787 175.253 176.000 0.067 0.000 2.796 20 Q CA 2.273 58.111 55.803 0.059 0.000 0.359 20 Q CB -0.992 27.781 28.738 0.057 0.000 0.330 20 Q HN 0.650 8.948 8.270 0.047 0.000 0.511 21 C N 1.119 120.466 119.300 0.078 0.000 2.576 21 C HA 0.055 4.693 4.460 0.097 -0.120 0.401 21 C C -0.028 175.015 174.990 0.089 0.000 1.314 21 C CA -0.636 58.440 59.018 0.098 0.000 1.855 21 C CB 0.145 27.962 27.740 0.128 0.000 2.537 21 C HN -0.124 8.053 8.230 0.075 0.098 0.578 22 S N 5.031 120.772 115.700 0.069 0.000 2.536 22 S HA 0.423 4.920 4.470 0.045 0.000 0.287 22 S C -1.470 173.123 174.600 -0.011 0.000 1.101 22 S CA -1.057 57.163 58.200 0.032 0.000 0.950 22 S CB 3.194 66.398 63.200 0.005 0.000 1.056 22 S HN 0.734 9.084 8.310 0.067 0.000 0.481 23 A N 1.616 124.389 122.820 -0.079 0.000 2.468 23 A HA 0.483 4.611 4.320 -0.320 0.000 0.270 23 A C -0.637 176.798 177.584 -0.248 0.000 1.217 23 A CA -1.646 50.217 52.037 -0.290 0.000 0.908 23 A CB 2.218 20.889 19.000 -0.548 0.000 1.423 23 A HN 0.700 8.736 8.150 -0.041 0.089 0.459 24 G N -2.371 106.212 108.800 -0.361 0.000 2.313 24 G HA2 -0.069 3.794 3.960 -0.161 0.000 0.098 24 G HA3 -0.069 3.764 3.960 -0.211 0.000 0.098 24 G C -2.108 172.636 174.900 -0.260 0.000 1.736 24 G CA 0.864 45.820 45.100 -0.240 0.000 1.073 24 G HN 0.176 8.115 8.290 -0.586 0.000 0.293 25 P HA 0.359 4.682 4.420 -0.161 0.000 0.276 25 P C -0.827 176.316 177.300 -0.262 0.000 1.244 25 P CA -0.781 62.201 63.100 -0.197 0.000 0.801 25 P CB 1.033 32.638 31.700 -0.159 0.000 1.006 26 V N -6.499 113.299 119.914 -0.193 0.000 3.093 26 V HA 0.225 4.205 4.120 -0.234 0.000 0.320 26 V C -0.495 175.503 176.094 -0.161 0.000 1.093 26 V CA -2.488 59.711 62.300 -0.168 0.000 1.016 26 V CB 2.520 34.306 31.823 -0.061 0.000 1.096 26 V HN -0.230 7.873 8.190 -0.145 0.000 0.452 27 G N 0.019 108.743 108.800 -0.127 0.000 2.829 27 G HA2 0.265 4.160 3.960 -0.198 0.000 0.173 27 G HA3 0.265 4.096 3.960 -0.215 0.000 0.173 27 G C -0.385 174.489 174.900 -0.043 0.000 1.476 27 G CA -0.608 44.404 45.100 -0.146 0.000 1.072 27 G HN 0.064 8.308 8.290 -0.077 0.000 0.577 28 D N -1.604 118.813 120.400 0.029 0.000 2.347 28 D HA -0.112 4.533 4.640 0.008 0.000 0.215 28 D C -0.775 175.571 176.300 0.076 0.000 0.976 28 D CA 1.036 55.066 54.000 0.050 0.000 0.884 28 D CB 0.199 41.040 40.800 0.068 0.000 0.915 28 D HN 0.079 8.481 8.370 0.053 0.000 0.526 29 D N -2.581 117.895 120.400 0.127 0.000 2.661 29 D HA 0.064 4.760 4.640 0.093 0.000 0.228 29 D C 0.782 177.157 176.300 0.124 0.000 1.183 29 D CA -1.051 53.028 54.000 0.132 0.000 0.844 29 D CB 2.930 43.827 40.800 0.162 0.000 1.555 29 D HN -0.739 7.669 8.370 0.170 0.064 0.453 30 M N 0.018 119.651 119.600 0.055 0.000 2.213 30 M HA -0.189 4.289 4.480 -0.002 0.000 0.263 30 M C -0.065 176.191 176.300 -0.073 0.000 1.062 30 M CA 1.451 56.714 55.300 -0.062 0.000 1.105 30 M CB -0.180 32.275 32.600 -0.242 0.000 1.385 30 M HN 0.430 8.758 8.290 0.064 0.000 0.417 31 F N -6.312 113.707 119.950 0.115 0.000 2.773 31 F HA -0.124 4.479 4.527 0.126 0.000 0.304 31 F C -0.752 174.978 175.800 -0.116 0.000 1.129 31 F CA 0.205 58.231 58.000 0.045 0.000 1.378 31 F CB -0.344 38.690 39.000 0.057 0.000 1.095 31 F HN -0.543 8.215 8.300 0.274 -0.294 0.565 32 H N 1.862 120.948 119.070 0.026 0.000 2.643 32 H HA 0.381 5.053 4.556 -0.110 -0.182 0.259 32 H C -1.521 173.775 175.328 -0.053 0.000 1.298 32 H CA -2.813 53.206 56.048 -0.048 0.000 1.301 32 H CB 0.388 30.147 29.762 -0.005 0.000 1.422 32 H HN -0.188 7.997 8.280 0.224 0.229 0.521 33 W N 4.749 125.838 121.300 -0.351 0.000 2.308 33 W HA -0.065 4.506 4.660 -0.149 0.000 0.324 33 W C -1.047 175.346 176.519 -0.211 0.000 1.387 33 W CA 1.238 58.437 57.345 -0.244 0.000 1.250 33 W CB 0.683 30.015 29.460 -0.212 0.000 1.257 33 W HN 0.912 8.921 8.180 -0.286 0.000 0.554 34 Q N 7.414 127.106 119.800 -0.179 0.000 2.916 34 Q HA 0.238 4.478 4.340 -0.167 0.000 0.314 34 Q C -1.634 174.307 176.000 -0.099 0.000 1.194 34 Q CA -1.345 54.342 55.803 -0.194 0.000 1.079 34 Q CB 0.122 28.665 28.738 -0.324 0.000 1.322 34 Q HN 0.249 8.334 8.270 -0.308 0.000 0.500 35 A N 2.083 124.891 122.820 -0.020 0.000 2.313 35 A HA 0.162 4.409 4.320 -0.121 0.000 0.261 35 A C -1.396 176.246 177.584 0.096 0.000 1.090 35 A CA -0.414 51.627 52.037 0.006 0.000 0.807 35 A CB 1.790 20.891 19.000 0.167 0.000 1.055 35 A HN -0.553 7.579 8.150 0.052 0.049 0.492 36 T N 0.251 114.833 114.554 0.047 0.000 2.861 36 T HA 0.971 5.544 4.350 -0.042 -0.249 0.287 36 T C -1.386 173.329 174.700 0.025 0.000 1.003 36 T CA -0.432 61.656 62.100 -0.020 0.000 0.977 36 T CB 2.131 70.920 68.868 -0.131 0.000 0.996 36 T HN 0.595 8.849 8.240 0.023 0.000 0.448 37 I N 4.110 124.730 120.570 0.084 0.000 2.693 37 I HA 0.584 4.978 4.170 0.100 -0.164 0.303 37 I C -2.427 173.803 176.117 0.188 0.000 1.025 37 I CA -2.501 58.883 61.300 0.141 0.000 1.086 37 I CB 4.204 42.319 38.000 0.191 0.000 1.268 37 I HN 0.337 8.612 8.210 0.109 0.000 0.440 38 M N 3.520 123.207 119.600 0.145 0.000 2.456 38 M HA 0.295 4.909 4.480 0.224 0.000 0.324 38 M C -0.483 175.909 176.300 0.154 0.000 1.124 38 M CA -1.320 54.076 55.300 0.160 0.000 0.959 38 M CB 3.787 36.441 32.600 0.090 0.000 1.692 38 M HN -0.586 7.769 8.290 0.109 0.000 0.444 39 G N 0.674 109.604 108.800 0.215 0.000 2.539 39 G HA2 0.207 4.428 3.960 0.313 0.000 0.258 39 G HA3 0.207 4.227 3.960 0.099 0.000 0.258 39 G C -1.690 173.305 174.900 0.158 0.000 1.202 39 G CA -1.973 43.246 45.100 0.199 0.000 0.851 39 G HN -0.128 8.286 8.290 0.285 0.047 0.556 40 P HA 0.087 4.563 4.420 0.093 0.000 0.289 40 P C -0.934 176.438 177.300 0.121 0.000 1.299 40 P CA -0.959 62.212 63.100 0.119 0.000 0.766 40 P CB 1.251 33.019 31.700 0.114 0.000 1.226 41 N N -2.477 116.278 118.700 0.091 0.000 2.356 41 N HA -0.183 4.602 4.740 0.075 0.000 0.178 41 N C -0.062 175.490 175.510 0.071 0.000 1.075 41 N CA 1.108 54.202 53.050 0.074 0.000 0.889 41 N CB 0.207 38.727 38.487 0.056 0.000 0.999 41 N HN 0.499 8.929 8.380 0.082 0.000 0.464 42 D N -2.233 118.217 120.400 0.083 0.000 2.183 42 D HA -0.045 4.632 4.640 0.062 0.000 0.205 42 D C -0.214 176.143 176.300 0.095 0.000 0.962 42 D CA 1.072 55.120 54.000 0.080 0.000 0.849 42 D CB 0.145 40.995 40.800 0.083 0.000 0.978 42 D HN 0.372 8.797 8.370 0.091 0.000 0.488 43 S N 0.608 116.393 115.700 0.141 0.000 2.654 43 S HA 0.297 4.843 4.470 0.127 0.000 0.283 43 S C -1.505 173.141 174.600 0.076 0.000 1.180 43 S CA -2.253 56.050 58.200 0.172 0.000 1.021 43 S CB 0.545 63.966 63.200 0.369 0.000 1.018 43 S HN -0.489 7.915 8.310 0.157 0.000 0.532 44 P HA 0.032 4.369 4.420 -0.139 0.000 0.238 44 P C -2.510 174.539 177.300 -0.417 0.000 1.714 44 P CA 0.236 63.170 63.100 -0.276 0.000 0.908 44 P CB -2.054 29.392 31.700 -0.424 0.000 1.893 45 Y N -0.660 119.675 120.300 0.058 0.000 2.361 45 Y HA 0.186 4.794 4.550 0.098 0.000 0.337 45 Y C -1.474 174.501 175.900 0.125 0.000 0.965 45 Y CA -0.916 57.236 58.100 0.087 0.000 1.091 45 Y CB 2.612 41.103 38.460 0.052 0.000 1.182 45 Y HN -0.096 8.167 8.280 0.136 0.098 0.450 46 Q N 2.725 122.728 119.800 0.337 0.000 2.169 46 Q HA 0.269 4.721 4.340 0.187 0.000 0.234 46 Q C 0.509 176.696 176.000 0.311 0.000 0.980 46 Q CA -1.264 54.693 55.803 0.257 0.000 0.941 46 Q CB 1.912 30.763 28.738 0.189 0.000 1.199 46 Q HN -0.013 8.493 8.270 0.393 0.000 0.496 47 G N -1.084 107.813 108.800 0.163 0.000 2.547 47 G HA2 -0.207 3.781 3.960 0.046 0.000 0.214 47 G HA3 -0.207 3.921 3.960 0.160 -0.071 0.214 47 G C 0.248 175.122 174.900 -0.045 0.000 1.254 47 G CA 0.332 45.493 45.100 0.100 0.000 0.817 47 G HN 0.459 8.817 8.290 0.113 0.000 0.551 48 G N 0.090 108.810 108.800 -0.133 0.000 2.634 48 G HA2 -0.350 3.335 3.960 -0.458 0.000 0.318 48 G HA3 -0.350 3.483 3.960 -0.212 0.000 0.318 48 G C -1.228 173.424 174.900 -0.413 0.000 1.207 48 G CA 1.307 46.220 45.100 -0.311 0.000 0.987 48 G HN -0.202 8.050 8.290 -0.063 0.000 0.547 49 V N 2.397 121.877 119.914 -0.723 0.000 2.925 49 V HA 0.203 4.000 4.120 -0.539 0.000 0.252 49 V C -1.736 173.869 176.094 -0.816 0.000 0.913 49 V CA -0.798 61.095 62.300 -0.678 0.000 0.933 49 V CB 0.554 32.052 31.823 -0.541 0.000 1.039 49 V HN -0.064 7.462 8.190 -1.107 0.000 0.507 50 F N 6.567 126.368 119.950 -0.248 0.000 2.361 50 F HA 0.276 4.799 4.527 -0.005 0.000 0.364 50 F C -1.487 174.209 175.800 -0.173 0.000 1.117 50 F CA -2.268 55.694 58.000 -0.064 0.000 1.071 50 F CB 0.881 40.001 39.000 0.200 0.000 1.188 50 F HN -0.381 7.742 8.300 -0.295 0.000 0.464 51 F N 2.706 122.768 119.950 0.186 0.000 2.384 51 F HA 0.659 5.371 4.527 -0.070 -0.227 0.338 51 F C -0.005 175.640 175.800 -0.259 0.000 1.103 51 F CA -1.435 56.546 58.000 -0.032 0.000 1.157 51 F CB 1.593 40.575 39.000 -0.030 0.000 1.167 51 F HN 0.727 9.157 8.300 0.217 0.000 0.529 52 L N -1.627 119.456 121.223 -0.233 0.000 2.427 52 L HA 0.599 4.610 4.340 -0.677 -0.077 0.264 52 L C -1.212 175.523 176.870 -0.224 0.000 0.989 52 L CA -1.103 53.378 54.840 -0.599 0.000 0.865 52 L CB 1.050 42.432 42.059 -1.129 0.000 1.209 52 L HN 0.730 8.935 8.230 -0.043 0.000 0.430 53 T N 2.033 116.480 114.554 -0.179 0.000 2.775 53 T HA 0.520 5.053 4.350 -0.236 -0.325 0.287 53 T C 0.784 175.464 174.700 -0.033 0.000 0.909 53 T CA -1.398 60.570 62.100 -0.220 0.000 1.081 53 T CB -1.150 67.430 68.868 -0.480 0.000 0.891 53 T HN 0.007 8.155 8.240 -0.154 0.000 0.544 54 I N 5.976 126.553 120.570 0.012 0.000 2.325 54 I HA 0.070 4.409 4.170 0.091 -0.114 0.291 54 I C -1.068 174.986 176.117 -0.105 0.000 1.019 54 I CA -0.436 60.874 61.300 0.017 0.000 1.302 54 I CB 0.758 38.795 38.000 0.062 0.000 1.401 54 I HN 0.724 8.848 8.210 0.019 0.097 0.485 55 H N 8.675 127.710 119.070 -0.058 0.000 2.594 55 H HA 0.641 5.302 4.556 -0.193 -0.221 0.304 55 H C -1.047 174.269 175.328 -0.020 0.000 1.068 55 H CA -2.825 53.148 56.048 -0.124 0.000 1.308 55 H CB 2.015 31.703 29.762 -0.124 0.000 1.409 55 H HN 0.917 9.208 8.280 0.196 0.106 0.460 56 F N 7.544 127.398 119.950 -0.160 0.000 2.399 56 F HA 0.265 4.733 4.527 -0.098 0.000 0.334 56 F C -1.431 174.107 175.800 -0.437 0.000 1.097 56 F CA -4.079 53.825 58.000 -0.159 0.000 1.076 56 F CB -0.504 38.466 39.000 -0.050 0.000 1.162 56 F HN 0.666 8.631 8.300 -0.357 0.121 0.495 57 P HA 0.167 4.284 4.420 -0.504 0.000 0.306 57 P C -0.569 176.526 177.300 -0.342 0.000 1.309 57 P CA -1.327 61.585 63.100 -0.313 0.000 0.759 57 P CB 0.776 32.396 31.700 -0.132 0.000 1.314 58 T N -3.162 111.217 114.554 -0.293 0.000 3.113 58 T HA -0.094 4.042 4.350 -0.358 0.000 0.263 58 T C -0.680 174.048 174.700 0.047 0.000 1.143 58 T CA 1.482 63.465 62.100 -0.195 0.000 1.090 58 T CB -0.523 68.267 68.868 -0.131 0.000 0.922 58 T HN 0.007 8.102 8.240 -0.241 0.000 0.521 59 D N 0.779 121.242 120.400 0.104 0.000 2.957 59 D HA 0.297 5.146 4.640 0.347 0.000 0.352 59 D C -0.599 175.891 176.300 0.316 0.000 1.352 59 D CA -0.910 53.248 54.000 0.264 0.000 0.831 59 D CB -0.803 40.120 40.800 0.205 0.000 1.147 59 D HN -0.106 8.201 8.370 0.036 0.085 0.467 60 Y N 4.409 124.805 120.300 0.159 0.000 2.040 60 Y HA -0.277 4.302 4.550 0.050 0.000 0.275 60 Y C -1.076 174.840 175.900 0.028 0.000 1.171 60 Y CA 3.603 61.737 58.100 0.057 0.000 1.123 60 Y CB -1.664 36.793 38.460 -0.005 0.000 0.963 60 Y HN -0.510 7.954 8.280 0.400 0.056 0.493 61 P HA 0.064 3.944 4.420 -0.901 0.000 0.249 61 P C -1.794 174.934 177.300 -0.952 0.000 1.593 61 P CA 0.681 63.287 63.100 -0.824 0.000 0.896 61 P CB -0.724 30.461 31.700 -0.858 0.000 1.581 62 F N -3.555 116.423 119.950 0.046 0.000 2.743 62 F HA 0.110 4.639 4.527 -0.010 -0.009 0.356 62 F C -0.530 175.482 175.800 0.354 0.000 0.845 62 F CA 1.205 59.265 58.000 0.100 0.000 1.058 62 F CB 2.778 41.801 39.000 0.039 0.000 0.952 62 F HN -0.288 7.978 8.300 0.142 0.119 0.620 63 K N -0.177 120.513 120.400 0.484 0.000 2.203 63 K HA 0.539 5.063 4.320 0.339 0.000 0.251 63 K C -2.774 173.809 176.600 -0.029 0.000 0.944 63 K CA -3.506 52.952 56.287 0.285 0.000 0.829 63 K CB 0.633 33.214 32.500 0.136 0.000 1.125 63 K HN 0.180 8.563 8.250 0.392 0.103 0.430 64 P HA 0.121 3.274 4.420 -2.113 0.000 0.262 64 P C -2.327 174.700 177.300 -0.455 0.000 1.199 64 P CA -0.913 61.559 63.100 -1.046 0.000 0.763 64 P CB -0.612 30.630 31.700 -0.765 0.000 0.790 65 P HA 0.056 4.557 4.420 0.136 0.000 0.271 65 P C -0.761 176.542 177.300 0.004 0.000 1.216 65 P CA -0.106 63.011 63.100 0.029 0.000 0.776 65 P CB 0.674 32.528 31.700 0.257 0.000 0.881 66 K N 3.953 124.393 120.400 0.066 0.000 2.250 66 K HA 0.171 4.506 4.320 0.025 0.000 0.280 66 K C -0.666 176.004 176.600 0.117 0.000 1.098 66 K CA -1.031 55.297 56.287 0.069 0.000 0.916 66 K CB -0.452 32.103 32.500 0.091 0.000 1.209 66 K HN 0.381 8.686 8.250 0.092 0.000 0.461 67 V N 4.723 124.696 119.914 0.099 0.000 2.488 67 V HA -0.069 4.123 4.120 0.121 0.000 0.277 67 V C -1.229 174.946 176.094 0.135 0.000 1.046 67 V CA -0.172 62.199 62.300 0.120 0.000 0.986 67 V CB -0.009 31.889 31.823 0.125 0.000 0.989 67 V HN 0.207 8.437 8.190 0.066 0.000 0.475 68 A N 6.918 129.818 122.820 0.135 0.000 2.410 68 A HA 0.672 5.288 4.320 0.173 -0.193 0.289 68 A C -1.608 176.063 177.584 0.146 0.000 1.200 68 A CA -2.115 50.014 52.037 0.154 0.000 0.751 68 A CB 2.401 21.488 19.000 0.147 0.000 1.161 68 A HN 0.450 8.562 8.150 0.112 0.105 0.459 69 F N 6.010 126.001 119.950 0.068 0.000 2.578 69 F HA -0.184 4.403 4.527 0.100 0.000 0.376 69 F C 0.737 176.598 175.800 0.101 0.000 1.085 69 F CA 2.644 60.694 58.000 0.083 0.000 1.260 69 F CB 1.403 40.436 39.000 0.055 0.000 1.095 69 F HN 0.379 8.846 8.300 0.413 0.080 0.573 70 T N 7.103 121.779 114.554 0.203 0.000 2.901 70 T HA -0.002 4.446 4.350 0.163 0.000 0.252 70 T C 0.557 175.459 174.700 0.337 0.000 1.035 70 T CA 1.556 63.781 62.100 0.208 0.000 1.142 70 T CB 0.296 69.239 68.868 0.126 0.000 0.869 70 T HN 0.267 8.436 8.240 0.060 0.107 0.442 71 T N 5.502 120.338 114.554 0.469 0.000 2.729 71 T HA 0.094 4.761 4.350 0.528 0.000 0.296 71 T C -0.962 174.031 174.700 0.489 0.000 0.928 71 T CA 0.253 62.687 62.100 0.557 0.000 1.045 71 T CB 0.092 69.355 68.868 0.658 0.000 0.902 71 T HN -0.182 8.341 8.240 0.472 0.000 0.500 72 R N 7.040 127.771 120.500 0.386 0.000 2.413 72 R HA -0.079 4.322 4.340 0.102 0.000 0.333 72 R C -1.284 174.988 176.300 -0.047 0.000 1.074 72 R CA 0.499 56.673 56.100 0.124 0.000 0.982 72 R CB 0.008 30.415 30.300 0.177 0.000 0.981 72 R HN 0.425 9.024 8.270 0.549 0.000 0.452 73 I N 3.793 124.291 120.570 -0.119 0.000 2.460 73 I HA 0.230 4.434 4.170 0.058 0.000 0.298 73 I C -2.132 173.824 176.117 -0.268 0.000 0.989 73 I CA -2.054 59.133 61.300 -0.188 0.000 1.173 73 I CB 3.753 41.426 38.000 -0.545 0.000 1.338 73 I HN -0.291 7.818 8.210 -0.168 0.000 0.456 74 Y N 9.931 130.046 120.300 -0.308 0.000 2.530 74 Y HA -0.089 4.133 4.550 -0.546 0.000 0.340 74 Y C -2.080 173.843 175.900 0.038 0.000 1.247 74 Y CA 0.378 58.254 58.100 -0.373 0.000 1.727 74 Y CB -1.502 36.679 38.460 -0.465 0.000 1.613 74 Y HN 0.443 8.820 8.280 0.162 0.000 0.464 75 H N 7.875 126.850 119.070 -0.159 0.000 2.609 75 H HA 0.655 5.344 4.556 0.222 0.000 0.344 75 H C -1.470 173.709 175.328 -0.250 0.000 1.040 75 H CA -3.468 52.522 56.048 -0.096 0.000 1.216 75 H CB 3.678 33.241 29.762 -0.332 0.000 1.529 75 H HN -0.238 7.868 8.280 -0.250 0.025 0.519 76 P HA -0.238 3.938 4.420 -0.419 -0.007 0.219 76 P C -1.084 175.893 177.300 -0.539 0.000 1.144 76 P CA 2.555 65.292 63.100 -0.605 0.000 0.806 76 P CB 0.445 31.667 31.700 -0.797 0.000 0.771 77 N N -4.920 113.371 118.700 -0.682 0.000 2.234 77 N HA 0.139 4.726 4.740 -0.254 0.000 0.227 77 N C -1.711 173.731 175.510 -0.114 0.000 1.151 77 N CA -0.162 52.704 53.050 -0.307 0.000 0.865 77 N CB 2.162 40.519 38.487 -0.218 0.000 1.066 77 N HN -0.767 6.789 8.380 -1.290 0.050 0.515 78 I N 0.434 120.914 120.570 -0.151 0.000 2.493 78 I HA 0.306 4.572 4.170 -0.141 -0.181 0.279 78 I C -1.886 174.084 176.117 -0.244 0.000 1.045 78 I CA -1.212 59.973 61.300 -0.192 0.000 1.106 78 I CB 0.993 38.767 38.000 -0.378 0.000 1.216 78 I HN 0.099 7.958 8.210 -0.262 0.193 0.459 79 N N 6.764 125.357 118.700 -0.179 0.000 2.453 79 N HA -0.033 4.561 4.740 -0.244 0.000 0.253 79 N C 1.479 176.886 175.510 -0.172 0.000 1.252 79 N CA 1.166 54.106 53.050 -0.182 0.000 0.917 79 N CB 0.904 39.324 38.487 -0.113 0.000 1.117 79 N HN 0.396 8.700 8.380 -0.126 0.000 0.442 80 S N 2.652 118.229 115.700 -0.205 0.000 2.420 80 S HA -0.465 3.891 4.470 -0.190 0.000 0.237 80 S C 0.602 175.191 174.600 -0.019 0.000 1.023 80 S CA 3.515 61.626 58.200 -0.148 0.000 0.991 80 S CB -0.114 62.992 63.200 -0.157 0.000 0.792 80 S HN 0.710 8.875 8.310 -0.242 0.000 0.488 81 N N -2.921 115.772 118.700 -0.011 0.000 2.467 81 N HA -0.171 4.606 4.740 0.061 0.000 0.184 81 N C 0.657 176.209 175.510 0.071 0.000 1.106 81 N CA 0.313 53.385 53.050 0.038 0.000 0.892 81 N CB -0.371 38.130 38.487 0.023 0.000 0.969 81 N HN -0.219 8.098 8.380 -0.045 0.036 0.454 82 G N -0.906 107.935 108.800 0.068 0.000 2.184 82 G HA2 -0.212 3.957 3.960 0.173 0.000 0.206 82 G HA3 -0.212 3.886 3.960 0.209 -0.013 0.206 82 G C -1.010 173.968 174.900 0.130 0.000 0.995 82 G CA -0.258 44.932 45.100 0.150 0.000 0.651 82 G HN 0.210 8.313 8.290 0.014 0.196 0.511 83 S N 2.861 118.592 115.700 0.052 0.000 2.429 83 S HA -0.107 4.400 4.470 0.063 0.000 0.292 83 S C -1.484 173.134 174.600 0.030 0.000 1.183 83 S CA 1.590 59.813 58.200 0.038 0.000 1.088 83 S CB 0.270 63.470 63.200 -0.000 0.000 1.018 83 S HN -0.609 7.665 8.310 0.020 0.048 0.511 84 I N 6.059 126.678 120.570 0.081 0.000 2.468 84 I HA 0.525 4.868 4.170 0.026 -0.157 0.284 84 I C -1.460 174.698 176.117 0.068 0.000 1.038 84 I CA -0.955 60.395 61.300 0.083 0.000 1.083 84 I CB 2.898 41.022 38.000 0.207 0.000 1.223 84 I HN -0.294 7.979 8.210 0.105 0.000 0.443 85 C N 8.538 127.856 119.300 0.030 0.000 2.322 85 C HA 0.309 4.780 4.460 0.018 0.000 0.324 85 C C -0.971 174.029 174.990 0.017 0.000 1.284 85 C CA -1.621 57.406 59.018 0.016 0.000 1.606 85 C CB 2.148 29.886 27.740 -0.004 0.000 2.251 85 C HN 0.440 8.678 8.230 0.012 0.000 0.502 86 L N 3.446 124.678 121.223 0.016 0.000 2.326 86 L HA 0.092 4.451 4.340 0.032 0.000 0.278 86 L C 1.210 178.090 176.870 0.017 0.000 1.092 86 L CA -0.426 54.428 54.840 0.025 0.000 0.810 86 L CB 0.660 42.739 42.059 0.035 0.000 1.153 86 L HN 0.311 8.544 8.230 0.005 0.000 0.439 87 D N 3.919 124.333 120.400 0.024 0.000 2.104 87 D HA -0.335 4.313 4.640 0.015 0.000 0.194 87 D C 2.098 178.421 176.300 0.038 0.000 0.994 87 D CA 3.434 57.448 54.000 0.024 0.000 0.830 87 D CB 0.315 41.129 40.800 0.023 0.000 0.959 87 D HN 0.480 8.866 8.370 0.027 0.000 0.452 88 I N -8.080 112.524 120.570 0.057 0.000 3.001 88 I HA -0.223 3.997 4.170 0.082 0.000 0.268 88 I C -0.719 175.471 176.117 0.122 0.000 1.267 88 I CA 1.910 63.265 61.300 0.092 0.000 1.472 88 I CB -0.437 37.629 38.000 0.109 0.000 1.089 88 I HN -0.339 7.905 8.210 0.056 0.000 0.468 89 L N -3.131 118.124 121.223 0.054 0.000 2.640 89 L HA 0.090 4.420 4.340 -0.017 0.000 0.230 89 L C -0.824 176.011 176.870 -0.059 0.000 1.123 89 L CA -0.922 53.893 54.840 -0.042 0.000 0.900 89 L CB 0.270 42.246 42.059 -0.138 0.000 1.146 89 L HN -0.769 7.288 8.230 0.036 0.195 0.484 90 R N 0.310 120.807 120.500 -0.004 0.000 2.357 90 R HA 0.022 4.346 4.340 -0.027 0.000 0.296 90 R C -0.542 175.767 176.300 0.014 0.000 1.052 90 R CA 0.289 56.385 56.100 -0.006 0.000 0.988 90 R CB 0.652 30.953 30.300 0.001 0.000 1.025 90 R HN -0.763 7.335 8.270 0.021 0.184 0.469 91 S N 2.948 118.651 115.700 0.006 0.000 3.797 91 S HA -0.297 4.182 4.470 0.014 0.000 0.374 91 S C -0.439 174.191 174.600 0.049 0.000 0.970 91 S CA 0.196 58.409 58.200 0.022 0.000 1.177 91 S CB -0.932 62.283 63.200 0.025 0.000 0.891 91 S HN 0.546 8.850 8.310 -0.009 0.000 0.491 92 Q N -2.489 117.335 119.800 0.040 0.000 0.631 92 Q HA -0.334 4.034 4.340 0.046 0.000 0.304 92 Q C -2.215 173.930 176.000 0.241 0.000 1.077 92 Q CA 1.775 57.643 55.803 0.108 0.000 0.406 92 Q CB 0.206 29.028 28.738 0.140 0.000 5.332 92 Q HN 0.099 8.368 8.270 -0.002 0.000 0.348 93 W N -5.644 115.652 121.300 -0.006 0.000 2.791 93 W HA 0.311 4.962 4.660 -0.014 0.000 0.419 93 W C -2.236 174.270 176.519 -0.023 0.000 1.082 93 W CA -1.569 55.766 57.345 -0.017 0.000 1.154 93 W CB 0.509 29.952 29.460 -0.027 0.000 1.472 93 W HN 0.052 8.544 8.180 0.521 0.000 0.584 94 S N 3.289 118.858 115.700 -0.219 0.000 2.474 94 S HA 0.090 4.435 4.470 -0.209 0.000 0.276 94 S C -0.953 173.131 174.600 -0.860 0.000 1.227 94 S CA -1.410 56.554 58.200 -0.394 0.000 1.050 94 S CB 0.202 63.225 63.200 -0.294 0.000 0.939 94 S HN 0.077 8.318 8.310 -0.115 0.000 0.490 95 P HA -0.317 4.160 4.420 -0.145 -0.144 0.220 95 P C -1.081 175.727 177.300 -0.820 0.000 0.849 95 P CA 1.729 64.576 63.100 -0.421 0.000 1.048 95 P CB 0.303 31.916 31.700 -0.145 0.000 0.727 96 A N -2.440 119.930 122.820 -0.751 0.000 2.253 96 A HA 0.098 3.957 4.320 -0.910 -0.085 0.316 96 A C -1.115 176.017 177.584 -0.753 0.000 1.327 96 A CA -0.997 50.554 52.037 -0.810 0.000 0.917 96 A CB 0.516 19.109 19.000 -0.678 0.000 1.162 96 A HN -0.180 7.638 8.150 -0.554 0.000 0.535 97 L N 4.646 125.327 121.223 -0.904 0.000 2.381 97 L HA 0.248 4.314 4.340 -0.458 0.000 0.274 97 L C -0.217 176.439 176.870 -0.357 0.000 0.988 97 L CA -0.769 53.705 54.840 -0.611 0.000 0.824 97 L CB 3.445 45.085 42.059 -0.699 0.000 1.263 97 L HN -0.009 7.567 8.230 -1.089 0.000 0.410 98 T N 7.339 121.756 114.554 -0.229 0.000 2.946 98 T HA -0.097 4.218 4.350 -0.182 -0.074 0.311 98 T C 0.805 175.471 174.700 -0.056 0.000 1.063 98 T CA 0.612 62.629 62.100 -0.139 0.000 1.139 98 T CB 0.578 69.397 68.868 -0.081 0.000 0.994 98 T HN 0.473 8.582 8.240 -0.219 0.000 0.547 99 I N 7.075 127.615 120.570 -0.050 0.000 2.567 99 I HA -0.333 3.849 4.170 0.021 0.000 0.257 99 I C 0.597 176.736 176.117 0.037 0.000 1.184 99 I CA 1.180 62.457 61.300 -0.038 0.000 1.451 99 I CB 0.365 38.190 38.000 -0.292 0.000 1.089 99 I HN 0.267 8.916 8.210 -0.068 -0.480 0.441 100 S N 1.086 116.816 115.700 0.051 0.000 2.370 100 S HA -0.471 4.071 4.470 0.121 0.000 0.226 100 S C 1.610 176.252 174.600 0.071 0.000 1.033 100 S CA 4.644 62.893 58.200 0.081 0.000 1.011 100 S CB -0.562 62.676 63.200 0.065 0.000 0.852 100 S HN -0.381 7.908 8.310 0.028 0.038 0.457 101 K N 1.925 122.355 120.400 0.050 0.000 2.097 101 K HA -0.266 4.082 4.320 0.048 0.000 0.205 101 K C 1.491 178.142 176.600 0.085 0.000 1.050 101 K CA 2.599 58.919 56.287 0.054 0.000 0.938 101 K CB -0.517 32.002 32.500 0.032 0.000 0.718 101 K HN -0.637 7.631 8.250 0.031 0.000 0.442 102 V N 0.046 120.026 119.914 0.109 0.000 2.295 102 V HA -0.331 3.867 4.120 0.130 0.000 0.246 102 V C 2.425 178.586 176.094 0.111 0.000 1.049 102 V CA 4.063 66.438 62.300 0.125 0.000 1.024 102 V CB -0.794 31.115 31.823 0.143 0.000 0.648 102 V HN -0.733 7.437 8.190 0.102 0.081 0.447 103 L N -2.225 119.069 121.223 0.119 0.000 2.056 103 L HA -0.384 4.038 4.340 0.137 0.000 0.207 103 L C 2.181 179.111 176.870 0.101 0.000 1.078 103 L CA 3.076 57.994 54.840 0.131 0.000 0.749 103 L CB -0.428 41.735 42.059 0.172 0.000 0.901 103 L HN 0.048 8.347 8.230 0.116 0.000 0.433 104 L N -2.053 119.222 121.223 0.087 0.000 2.191 104 L HA -0.304 4.074 4.340 0.064 0.000 0.212 104 L C 2.437 179.340 176.870 0.055 0.000 1.103 104 L CA 2.746 57.626 54.840 0.066 0.000 0.769 104 L CB -0.560 41.534 42.059 0.057 0.000 0.908 104 L HN 0.387 8.564 8.230 0.090 0.106 0.438 105 S N -1.099 114.639 115.700 0.062 0.000 2.399 105 S HA -0.256 4.241 4.470 0.046 0.000 0.231 105 S C 1.724 176.349 174.600 0.041 0.000 1.022 105 S CA 4.022 62.254 58.200 0.053 0.000 0.983 105 S CB -0.419 62.819 63.200 0.065 0.000 0.803 105 S HN -0.338 7.888 8.310 0.074 0.128 0.480 106 I N 1.429 122.029 120.570 0.049 0.000 2.353 106 I HA -0.407 3.767 4.170 0.006 0.000 0.248 106 I C 1.236 177.332 176.117 -0.035 0.000 1.119 106 I CA 2.948 64.260 61.300 0.020 0.000 1.417 106 I CB -0.193 37.856 38.000 0.083 0.000 1.078 106 I HN -0.640 7.485 8.210 0.069 0.126 0.421 107 C N 0.107 119.409 119.300 0.002 0.000 2.429 107 C HA -0.474 3.965 4.460 -0.036 0.000 0.277 107 C C 2.181 177.165 174.990 -0.010 0.000 1.262 107 C CA 4.894 63.907 59.018 -0.008 0.000 1.733 107 C CB -0.349 27.407 27.740 0.027 0.000 2.010 107 C HN -0.434 7.710 8.230 0.033 0.106 0.483 108 S N -0.536 115.170 115.700 0.010 0.000 2.423 108 S HA -0.105 4.381 4.470 0.025 0.000 0.231 108 S C 1.169 175.778 174.600 0.015 0.000 1.014 108 S CA 3.047 61.259 58.200 0.020 0.000 0.965 108 S CB -0.396 62.821 63.200 0.028 0.000 0.785 108 S HN -0.159 8.162 8.310 0.019 0.000 0.495 109 L N 0.741 121.962 121.223 -0.003 0.000 2.492 109 L HA 0.050 4.409 4.340 0.032 0.000 0.223 109 L C 0.186 177.062 176.870 0.010 0.000 1.132 109 L CA 0.635 55.485 54.840 0.017 0.000 0.850 109 L CB -0.014 42.066 42.059 0.036 0.000 0.966 109 L HN -0.466 7.607 8.230 -0.014 0.149 0.454 110 L N -0.459 120.694 121.223 -0.117 0.000 2.162 110 L HA 0.038 4.094 4.340 -0.474 0.000 0.205 110 L C 0.322 177.205 176.870 0.022 0.000 1.086 110 L CA 1.509 56.208 54.840 -0.235 0.000 0.778 110 L CB 0.370 42.254 42.059 -0.292 0.000 0.928 110 L HN -0.543 7.435 8.230 -0.094 0.197 0.446 111 C N -0.378 118.956 119.300 0.057 0.000 2.345 111 C HA -0.076 4.569 4.460 0.156 -0.091 0.349 111 C C -0.743 174.320 174.990 0.122 0.000 1.130 111 C CA 0.744 59.829 59.018 0.111 0.000 1.574 111 C CB -2.363 25.425 27.740 0.081 0.000 2.108 111 C HN -0.678 7.565 8.230 0.022 0.000 0.516 112 D N 5.376 125.884 120.400 0.180 0.000 4.353 112 D HA -0.278 4.506 4.640 0.239 0.000 0.242 112 D C -2.399 173.916 176.300 0.026 0.000 1.063 112 D CA 0.634 54.733 54.000 0.166 0.000 1.224 112 D CB 0.396 41.301 40.800 0.175 0.000 0.831 112 D HN 0.045 8.563 8.370 0.245 0.000 0.405 113 P HA -0.054 4.437 4.420 -0.164 -0.168 0.273 113 P C -0.853 176.181 177.300 -0.443 0.000 1.258 113 P CA -0.238 62.604 63.100 -0.431 0.000 0.802 113 P CB 0.833 31.971 31.700 -0.936 0.000 1.040 114 N N -1.378 117.103 118.700 -0.365 0.000 2.430 114 N HA 0.303 5.028 4.740 -0.025 0.000 0.292 114 N C -1.638 173.803 175.510 -0.114 0.000 1.051 114 N CA -2.906 50.057 53.050 -0.145 0.000 0.917 114 N CB 1.872 40.308 38.487 -0.086 0.000 1.164 114 N HN 0.118 8.660 8.380 -0.407 -0.406 0.484 115 P HA -0.083 4.527 4.420 0.316 0.000 0.230 115 P C -1.461 175.856 177.300 0.029 0.000 1.158 115 P CA 0.707 63.910 63.100 0.172 0.000 0.769 115 P CB 0.421 32.207 31.700 0.144 0.000 0.807 116 D N 0.612 121.006 120.400 -0.011 0.000 2.346 116 D HA -0.150 4.479 4.640 -0.018 0.000 0.260 116 D C -0.685 175.580 176.300 -0.058 0.000 1.252 116 D CA 0.192 54.175 54.000 -0.029 0.000 0.895 116 D CB 0.566 41.351 40.800 -0.024 0.000 1.097 116 D HN -0.597 7.961 8.370 -0.010 -0.195 0.489 117 D N 4.742 125.110 120.400 -0.054 0.000 2.382 117 D HA 0.101 4.681 4.640 -0.100 0.000 0.245 117 D C -1.168 175.093 176.300 -0.065 0.000 1.120 117 D CA -1.295 52.662 54.000 -0.072 0.000 0.890 117 D CB -0.271 40.493 40.800 -0.060 0.000 1.201 117 D HN -0.330 8.017 8.370 -0.038 0.000 0.433 118 P HA 0.148 4.539 4.420 -0.048 0.000 0.299 118 P C -0.163 177.105 177.300 -0.053 0.000 1.363 118 P CA -0.237 62.826 63.100 -0.061 0.000 0.837 118 P CB 1.068 32.725 31.700 -0.071 0.000 2.115 119 L N -0.694 120.497 121.223 -0.054 0.000 1.988 119 L HA -0.069 4.250 4.340 -0.035 0.000 0.207 119 L C -0.260 176.579 176.870 -0.052 0.000 1.071 119 L CA 1.869 56.682 54.840 -0.045 0.000 0.744 119 L CB 0.757 42.793 42.059 -0.039 0.000 0.893 119 L HN -0.252 8.107 8.230 -0.059 -0.165 0.433 120 V N -2.073 117.798 119.914 -0.073 0.000 2.328 120 V HA 0.361 4.444 4.120 -0.060 0.000 0.278 120 V C -1.288 174.751 176.094 -0.092 0.000 1.021 120 V CA -3.340 58.913 62.300 -0.078 0.000 0.838 120 V CB 0.409 32.176 31.823 -0.093 0.000 0.999 120 V HN -0.776 7.574 8.190 -0.085 -0.211 0.447 121 P HA -0.131 4.244 4.420 -0.075 0.000 0.223 121 P C 1.125 178.382 177.300 -0.073 0.000 1.151 121 P CA 1.819 64.878 63.100 -0.068 0.000 0.787 121 P CB 0.361 32.033 31.700 -0.046 0.000 0.788 122 E N -0.678 119.478 120.200 -0.073 0.000 2.095 122 E HA -0.392 3.936 4.350 -0.037 0.000 0.212 122 E C 2.165 178.724 176.600 -0.069 0.000 1.044 122 E CA 3.100 59.462 56.400 -0.062 0.000 0.857 122 E CB -1.317 28.341 29.700 -0.070 0.000 0.764 122 E HN 0.717 8.998 8.360 -0.072 0.035 0.462 123 I N -5.527 114.960 120.570 -0.139 0.000 2.454 123 I HA -0.257 3.868 4.170 -0.075 0.000 0.254 123 I C 1.564 177.599 176.117 -0.138 0.000 1.156 123 I CA 2.332 63.534 61.300 -0.164 0.000 1.433 123 I CB -0.506 37.293 38.000 -0.335 0.000 1.082 123 I HN -0.446 7.659 8.210 -0.174 0.000 0.432 124 A N 0.454 123.197 122.820 -0.128 0.000 1.984 124 A HA -0.117 4.128 4.320 -0.126 0.000 0.214 124 A C 1.997 179.582 177.584 0.002 0.000 1.173 124 A CA 2.283 54.269 52.037 -0.085 0.000 0.673 124 A CB -0.048 18.893 19.000 -0.098 0.000 0.830 124 A HN -0.156 7.789 8.150 -0.127 0.128 0.453 125 R N -1.035 119.454 120.500 -0.019 0.000 2.075 125 R HA -0.222 4.111 4.340 -0.012 0.000 0.232 125 R C 2.768 179.069 176.300 0.003 0.000 1.126 125 R CA 2.295 58.389 56.100 -0.010 0.000 0.963 125 R CB -0.317 29.974 30.300 -0.016 0.000 0.858 125 R HN 0.369 8.428 8.270 -0.040 0.187 0.435 126 I N -2.309 118.276 120.570 0.025 0.000 2.286 126 I HA -0.224 3.968 4.170 0.036 0.000 0.248 126 I C 1.390 177.549 176.117 0.070 0.000 1.115 126 I CA 3.668 65.003 61.300 0.057 0.000 1.392 126 I CB -0.500 37.564 38.000 0.107 0.000 1.065 126 I HN -0.026 8.195 8.210 0.018 0.000 0.418 127 Y N 1.879 122.120 120.300 -0.099 0.000 2.220 127 Y HA -0.347 4.156 4.550 -0.077 0.000 0.291 127 Y C 0.834 176.677 175.900 -0.094 0.000 1.129 127 Y CA 2.648 60.640 58.100 -0.179 0.000 1.161 127 Y CB 0.221 38.394 38.460 -0.477 0.000 0.997 127 Y HN -0.810 7.516 8.280 0.095 0.012 0.522 128 K N -2.602 117.675 120.400 -0.205 0.000 2.148 128 K HA -0.273 3.781 4.320 -0.444 0.000 0.204 128 K C 2.057 178.541 176.600 -0.194 0.000 1.050 128 K CA 2.365 58.501 56.287 -0.252 0.000 0.942 128 K CB 0.136 32.589 32.500 -0.078 0.000 0.724 128 K HN -0.147 8.105 8.250 0.003 0.000 0.446 129 T N -4.554 109.931 114.554 -0.114 0.000 2.770 129 T HA -0.038 4.267 4.350 -0.075 0.000 0.258 129 T C 0.677 175.331 174.700 -0.077 0.000 1.039 129 T CA 1.173 63.228 62.100 -0.075 0.000 1.143 129 T CB 0.406 69.253 68.868 -0.035 0.000 0.866 129 T HN -0.358 7.728 8.240 -0.081 0.105 0.428 130 D N 0.760 121.125 120.400 -0.058 0.000 2.990 130 D HA 0.066 4.673 4.640 -0.054 0.000 0.227 130 D C 0.170 176.486 176.300 0.027 0.000 1.249 130 D CA -0.447 53.535 54.000 -0.029 0.000 0.891 130 D CB 2.463 43.262 40.800 -0.003 0.000 1.647 130 D HN -0.147 8.198 8.370 -0.042 0.000 0.530 131 R N 3.911 124.428 120.500 0.028 0.000 2.066 131 R HA -0.256 4.284 4.340 0.333 0.000 0.232 131 R C 1.448 177.838 176.300 0.151 0.000 1.131 131 R CA 2.924 59.125 56.100 0.169 0.000 0.955 131 R CB -0.214 30.153 30.300 0.111 0.000 0.851 131 R HN 0.370 8.630 8.270 -0.017 0.000 0.432 132 E N -0.572 119.653 120.200 0.043 0.000 2.118 132 E HA -0.284 4.035 4.350 -0.052 0.000 0.195 132 E C 2.162 178.749 176.600 -0.021 0.000 0.992 132 E CA 2.751 59.142 56.400 -0.015 0.000 0.804 132 E CB -0.849 28.841 29.700 -0.017 0.000 0.741 132 E HN -0.041 8.366 8.360 0.030 -0.029 0.458 133 K N -1.115 119.302 120.400 0.029 0.000 2.103 133 K HA -0.328 3.992 4.320 0.000 0.000 0.207 133 K C 2.531 179.161 176.600 0.050 0.000 1.048 133 K CA 3.231 59.538 56.287 0.033 0.000 0.930 133 K CB 0.095 32.627 32.500 0.053 0.000 0.716 133 K HN 0.334 8.974 8.250 0.042 -0.365 0.444 134 Y N -2.690 117.604 120.300 -0.009 0.000 2.476 134 Y HA -0.059 4.451 4.550 -0.067 0.000 0.283 134 Y C 1.333 177.192 175.900 -0.068 0.000 1.109 134 Y CA 1.928 60.019 58.100 -0.014 0.000 1.246 134 Y CB 0.395 38.917 38.460 0.103 0.000 1.068 134 Y HN -0.614 7.711 8.280 0.259 0.110 0.552 135 N N 1.930 120.250 118.700 -0.634 0.000 2.069 135 N HA -0.416 3.673 4.740 -1.085 0.000 0.191 135 N C 2.059 177.324 175.510 -0.408 0.000 1.031 135 N CA 3.782 56.427 53.050 -0.674 0.000 0.852 135 N CB -0.338 37.940 38.487 -0.349 0.000 1.018 135 N HN 0.317 8.345 8.380 -0.276 0.186 0.423 136 R N -2.102 118.246 120.500 -0.253 0.000 2.081 136 R HA -0.295 3.952 4.340 -0.154 0.000 0.235 136 R C 2.079 178.267 176.300 -0.186 0.000 1.131 136 R CA 3.183 59.179 56.100 -0.173 0.000 0.960 136 R CB -0.539 29.695 30.300 -0.110 0.000 0.856 136 R HN -0.097 8.047 8.270 -0.209 0.000 0.436 137 I N -0.622 119.798 120.570 -0.250 0.000 2.584 137 I HA -0.190 3.876 4.170 -0.173 0.000 0.255 137 I C 0.803 176.728 176.117 -0.319 0.000 1.145 137 I CA 0.481 61.596 61.300 -0.308 0.000 1.462 137 I CB -0.047 37.630 38.000 -0.538 0.000 1.102 137 I HN -0.690 7.365 8.210 -0.259 0.000 0.433 138 A N 1.525 124.121 122.820 -0.372 0.000 1.865 138 A HA -0.330 3.911 4.320 -0.131 0.000 0.217 138 A C 2.024 179.486 177.584 -0.204 0.000 1.191 138 A CA 3.475 55.330 52.037 -0.305 0.000 0.623 138 A CB -0.626 18.014 19.000 -0.601 0.000 0.826 138 A HN 0.496 8.384 8.150 -0.436 0.000 0.444 139 R N -2.966 117.394 120.500 -0.234 0.000 2.148 139 R HA -0.128 4.258 4.340 -0.105 -0.109 0.227 139 R C 2.243 178.539 176.300 -0.006 0.000 1.103 139 R CA 2.329 58.359 56.100 -0.116 0.000 0.983 139 R CB -0.419 29.805 30.300 -0.127 0.000 0.874 139 R HN -0.330 7.758 8.270 -0.304 0.000 0.451 140 E N 0.827 121.026 120.200 -0.002 0.000 2.051 140 E HA -0.164 4.205 4.350 0.031 0.000 0.189 140 E C 1.180 177.864 176.600 0.140 0.000 0.979 140 E CA 2.338 58.767 56.400 0.048 0.000 0.803 140 E CB -0.393 29.323 29.700 0.026 0.000 0.761 140 E HN -0.630 7.575 8.360 -0.059 0.119 0.451 141 W N -0.192 121.104 121.300 -0.006 0.000 2.358 141 W HA -0.262 4.498 4.660 0.166 0.000 0.303 141 W C 1.986 178.635 176.519 0.218 0.000 1.208 141 W CA 3.600 61.008 57.345 0.104 0.000 1.274 141 W CB 0.576 30.077 29.460 0.068 0.000 1.138 141 W HN 0.592 8.809 8.180 0.247 0.111 0.515 142 T N -4.318 110.486 114.554 0.417 0.000 2.881 142 T HA -0.381 4.394 4.350 0.709 0.000 0.270 142 T C 1.203 176.150 174.700 0.412 0.000 1.068 142 T CA 2.971 65.381 62.100 0.518 0.000 1.131 142 T CB -1.011 68.115 68.868 0.429 0.000 0.871 142 T HN -0.296 8.144 8.240 0.333 0.000 0.479 143 Q N 0.373 120.305 119.800 0.221 0.000 2.096 143 Q HA -0.117 4.291 4.340 0.113 0.000 0.197 143 Q C 2.648 178.692 176.000 0.073 0.000 0.964 143 Q CA 2.632 58.506 55.803 0.118 0.000 0.838 143 Q CB 0.013 28.790 28.738 0.064 0.000 0.906 143 Q HN -0.671 7.583 8.270 0.193 0.132 0.444 144 K N -0.448 119.984 120.400 0.053 0.000 2.211 144 K HA -0.162 4.124 4.320 -0.057 0.000 0.203 144 K C 1.549 178.117 176.600 -0.053 0.000 1.050 144 K CA 1.713 57.976 56.287 -0.039 0.000 0.945 144 K CB -0.184 32.244 32.500 -0.121 0.000 0.732 144 K HN -0.190 8.105 8.250 0.074 0.000 0.451 145 Y N -3.615 116.639 120.300 -0.076 0.000 2.468 145 Y HA -0.004 4.515 4.550 -0.052 0.000 0.268 145 Y C -0.841 175.065 175.900 0.010 0.000 1.177 145 Y CA 0.114 58.222 58.100 0.014 0.000 1.265 145 Y CB 0.263 38.835 38.460 0.187 0.000 1.103 145 Y HN -0.447 7.977 8.280 0.287 0.028 0.522 146 A N 0.587 123.435 122.820 0.046 0.000 2.650 146 A HA 0.111 4.268 4.320 -0.272 0.000 0.320 146 A C -1.228 176.288 177.584 -0.114 0.000 1.466 146 A CA -0.824 51.145 52.037 -0.114 0.000 1.099 146 A CB -0.612 18.340 19.000 -0.080 0.000 1.136 146 A HN -0.713 7.277 8.150 0.069 0.201 0.532 147 M N 0.000 119.522 119.600 -0.130 0.000 2.572 147 M HA 0.000 4.427 4.480 -0.088 0.000 0.227 147 M CA 0.000 55.241 55.300 -0.098 0.000 0.988 147 M CB 0.000 32.553 32.600 -0.079 0.000 1.302 147 M HN 0.000 8.198 8.290 -0.153 0.000 0.411