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 1crp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 4.445 4.480 -0.058 0.000 0.227 1 M C 0.000 176.231 176.300 -0.116 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.069 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 T N 5.603 120.064 114.554 -0.155 0.000 2.734 2 T HA 0.038 4.260 4.350 -0.213 0.000 0.314 2 T C -1.458 172.968 174.700 -0.457 0.000 1.057 2 T CA 0.149 62.075 62.100 -0.290 0.000 1.047 2 T CB 0.616 69.294 68.868 -0.315 0.000 0.991 2 T HN 0.586 8.756 8.240 -0.117 0.000 0.540 3 E N 0.020 119.838 120.200 -0.638 0.000 2.307 3 E HA 0.457 4.727 4.350 -0.490 -0.215 0.280 3 E C -1.293 174.970 176.600 -0.561 0.000 0.900 3 E CA -0.611 55.475 56.400 -0.523 0.000 0.790 3 E CB 3.087 32.651 29.700 -0.227 0.000 1.261 3 E HN -0.072 7.916 8.360 -0.619 0.000 0.405 4 Y N 2.563 122.846 120.300 -0.028 0.000 2.562 4 Y HA 0.203 4.724 4.550 -0.049 0.000 0.343 4 Y C -1.403 174.465 175.900 -0.054 0.000 1.025 4 Y CA -1.662 56.410 58.100 -0.047 0.000 1.082 4 Y CB 2.936 41.362 38.460 -0.056 0.000 1.264 4 Y HN 0.165 8.250 8.280 -0.325 0.000 0.478 5 K N -0.199 120.258 120.400 0.095 0.000 2.138 5 K HA 0.318 4.656 4.320 0.029 0.000 0.263 5 K C -1.476 175.089 176.600 -0.058 0.000 0.965 5 K CA -1.108 55.186 56.287 0.012 0.000 0.868 5 K CB 2.530 35.016 32.500 -0.023 0.000 1.083 5 K HN -0.032 8.490 8.250 0.108 -0.206 0.443 6 L N 3.642 124.816 121.223 -0.082 0.000 2.435 6 L HA 0.285 4.583 4.340 -0.231 -0.097 0.253 6 L C -1.076 175.669 176.870 -0.209 0.000 1.087 6 L CA -0.990 53.733 54.840 -0.194 0.000 0.950 6 L CB 0.274 42.171 42.059 -0.270 0.000 1.304 6 L HN -0.224 7.991 8.230 -0.025 0.000 0.453 7 V N 4.604 124.308 119.914 -0.351 0.000 2.416 7 V HA -0.190 3.804 4.120 -0.211 0.000 0.260 7 V C -0.601 175.315 176.094 -0.298 0.000 1.018 7 V CA 0.072 62.118 62.300 -0.422 0.000 1.120 7 V CB -1.953 29.235 31.823 -1.058 0.000 1.081 7 V HN -0.587 7.342 8.190 -0.435 0.000 0.474 8 V N 9.407 129.239 119.914 -0.137 0.000 2.583 8 V HA -0.024 4.216 4.120 -0.020 -0.132 0.287 8 V C -0.375 175.738 176.094 0.031 0.000 1.051 8 V CA -0.129 62.152 62.300 -0.031 0.000 1.010 8 V CB 0.600 32.429 31.823 0.009 0.000 0.988 8 V HN -0.390 7.727 8.190 -0.121 0.000 0.478 9 V N 3.424 123.412 119.914 0.123 0.000 3.178 9 V HA 0.257 4.477 4.120 0.166 0.000 0.302 9 V C -1.039 175.236 176.094 0.301 0.000 1.262 9 V CA -1.992 60.437 62.300 0.216 0.000 1.030 9 V CB 2.872 34.849 31.823 0.256 0.000 1.074 9 V HN -0.263 8.008 8.190 0.136 0.000 0.438 10 G N 1.025 110.068 108.800 0.406 0.000 2.563 10 G HA2 -0.034 4.005 3.960 0.133 0.000 0.068 10 G HA3 -0.034 4.096 3.960 0.176 -0.065 0.068 10 G C -2.993 171.992 174.900 0.141 0.000 1.001 10 G CA 0.732 45.965 45.100 0.221 0.000 1.188 10 G HN -0.124 8.486 8.290 0.533 0.000 0.512 11 A N -1.147 121.733 122.820 0.100 0.000 2.475 11 A HA 0.472 4.851 4.320 0.098 0.000 0.281 11 A C -0.626 177.009 177.584 0.085 0.000 1.263 11 A CA -1.423 50.662 52.037 0.078 0.000 0.776 11 A CB 2.490 21.517 19.000 0.044 0.000 1.347 11 A HN -0.211 8.003 8.150 0.106 0.000 0.443 12 G N -2.075 106.769 108.800 0.072 0.000 3.782 12 G HA2 -0.030 3.964 3.960 0.056 0.000 0.288 12 G HA3 -0.030 3.965 3.960 0.059 0.000 0.288 12 G C -0.058 174.872 174.900 0.049 0.000 1.300 12 G CA 0.112 45.247 45.100 0.059 0.000 1.261 12 G HN 0.544 8.876 8.290 0.070 0.000 0.591 13 G N -0.017 108.813 108.800 0.049 0.000 4.783 13 G HA2 0.026 4.007 3.960 0.036 0.000 0.225 13 G HA3 0.026 4.012 3.960 0.044 0.000 0.225 13 G C -1.162 173.767 174.900 0.048 0.000 1.572 13 G CA 0.427 45.553 45.100 0.043 0.000 1.037 13 G HN -0.727 7.502 8.290 0.056 0.095 0.487 14 V N -3.144 116.801 119.914 0.052 0.000 3.212 14 V HA 0.270 4.417 4.120 0.044 0.000 0.244 14 V C -0.701 175.419 176.094 0.044 0.000 1.151 14 V CA -1.496 60.835 62.300 0.052 0.000 1.119 14 V CB 1.055 32.926 31.823 0.079 0.000 0.838 14 V HN -0.606 7.615 8.190 0.052 0.000 0.470 15 G N -1.269 107.558 108.800 0.045 0.000 2.145 15 G HA2 -0.262 3.720 3.960 0.037 0.000 0.145 15 G HA3 -0.262 3.738 3.960 0.066 0.000 0.145 15 G C 0.563 175.489 174.900 0.045 0.000 1.017 15 G CA 0.148 45.277 45.100 0.049 0.000 0.682 15 G HN 0.038 8.353 8.290 0.041 0.000 0.504 16 K N -0.141 120.285 120.400 0.042 0.000 2.097 16 K HA -0.294 4.077 4.320 0.086 0.000 0.205 16 K C 0.863 177.465 176.600 0.003 0.000 1.050 16 K CA 2.707 59.026 56.287 0.054 0.000 0.938 16 K CB -0.281 32.261 32.500 0.068 0.000 0.718 16 K HN 0.051 8.326 8.250 0.042 0.000 0.442 17 S N 0.647 116.309 115.700 -0.063 0.000 2.335 17 S HA -0.240 4.269 4.470 -0.203 -0.161 0.216 17 S C 2.097 176.596 174.600 -0.168 0.000 1.032 17 S CA 2.825 60.911 58.200 -0.190 0.000 1.000 17 S CB -0.471 62.534 63.200 -0.325 0.000 0.928 17 S HN 0.002 8.282 8.310 -0.049 0.000 0.434 18 A N 1.092 123.852 122.820 -0.100 0.000 2.042 18 A HA -0.312 3.988 4.320 -0.033 0.000 0.222 18 A C 1.927 179.523 177.584 0.020 0.000 1.167 18 A CA 2.416 54.436 52.037 -0.028 0.000 0.649 18 A CB -0.692 18.302 19.000 -0.009 0.000 0.809 18 A HN 0.206 8.300 8.150 -0.094 0.000 0.457 19 L N -3.339 117.888 121.223 0.006 0.000 2.044 19 L HA -0.303 4.037 4.340 -0.000 0.000 0.205 19 L C 1.949 178.768 176.870 -0.086 0.000 1.075 19 L CA 3.123 57.959 54.840 -0.006 0.000 0.747 19 L CB -0.540 41.550 42.059 0.053 0.000 0.903 19 L HN -0.467 7.632 8.230 0.003 0.132 0.435 20 T N 1.685 116.193 114.554 -0.077 0.000 2.564 20 T HA -0.369 3.950 4.350 -0.052 0.000 0.259 20 T C 1.982 176.528 174.700 -0.256 0.000 1.087 20 T CA 4.396 66.418 62.100 -0.130 0.000 1.184 20 T CB -0.680 68.094 68.868 -0.158 0.000 0.864 20 T HN -0.720 7.415 8.240 -0.051 0.075 0.403 21 I N -0.066 120.281 120.570 -0.372 0.000 2.185 21 I HA -0.545 3.382 4.170 -0.405 0.000 0.246 21 I C 1.719 177.738 176.117 -0.163 0.000 1.088 21 I CA 4.402 65.520 61.300 -0.305 0.000 1.347 21 I CB -0.795 37.129 38.000 -0.126 0.000 1.041 21 I HN -0.458 7.494 8.210 -0.431 0.000 0.415 22 Q N -0.040 119.719 119.800 -0.068 0.000 2.061 22 Q HA -0.361 4.055 4.340 0.039 -0.053 0.204 22 Q C 2.401 178.347 176.000 -0.091 0.000 0.984 22 Q CA 3.209 59.005 55.803 -0.013 0.000 0.846 22 Q CB -0.171 28.598 28.738 0.051 0.000 0.902 22 Q HN -0.508 7.717 8.270 -0.057 0.011 0.421 23 L N -2.812 118.320 121.223 -0.152 0.000 2.127 23 L HA -0.325 3.916 4.340 -0.164 0.000 0.211 23 L C 0.466 177.266 176.870 -0.118 0.000 1.089 23 L CA 2.753 57.485 54.840 -0.181 0.000 0.757 23 L CB 0.051 41.915 42.059 -0.326 0.000 0.899 23 L HN -0.456 7.592 8.230 -0.174 0.078 0.434 24 I N -4.024 116.476 120.570 -0.117 0.000 3.284 24 I HA -0.267 3.873 4.170 -0.049 0.000 0.231 24 I C 1.682 177.732 176.117 -0.111 0.000 1.041 24 I CA 1.937 63.188 61.300 -0.081 0.000 1.478 24 I CB 0.277 38.245 38.000 -0.053 0.000 1.340 24 I HN -0.952 7.031 8.210 -0.146 0.140 0.449 25 Q N -0.983 118.702 119.800 -0.192 0.000 2.084 25 Q HA -0.221 4.013 4.340 -0.177 0.000 0.202 25 Q C 0.379 176.248 176.000 -0.220 0.000 0.978 25 Q CA 1.138 56.775 55.803 -0.277 0.000 0.844 25 Q CB 0.628 28.999 28.738 -0.611 0.000 0.898 25 Q HN -0.182 7.961 8.270 -0.213 0.000 0.426 26 N N -2.428 116.164 118.700 -0.179 0.000 2.765 26 N HA -0.340 4.431 4.740 0.011 -0.025 0.254 26 N C -1.623 173.943 175.510 0.092 0.000 1.094 26 N CA 1.034 54.069 53.050 -0.026 0.000 0.680 26 N CB -1.765 36.706 38.487 -0.026 0.000 0.902 26 N HN -0.381 7.820 8.380 -0.211 0.053 0.557 27 H N -5.939 113.166 119.070 0.059 0.000 3.540 27 H HA 0.030 4.633 4.556 0.079 0.000 0.259 27 H C -0.924 174.509 175.328 0.175 0.000 1.197 27 H CA -2.211 53.888 56.048 0.085 0.000 1.136 27 H CB 0.643 30.433 29.762 0.047 0.000 1.605 27 H HN -0.338 8.137 8.280 0.324 0.000 0.657 28 F N 1.402 121.499 119.950 0.245 0.000 2.184 28 F HA -0.297 4.272 4.527 0.071 0.000 0.319 28 F C -1.701 174.037 175.800 -0.104 0.000 1.088 28 F CA 0.306 58.339 58.000 0.054 0.000 1.118 28 F CB -0.695 38.310 39.000 0.008 0.000 1.600 28 F HN -0.310 8.301 8.300 0.519 0.000 0.769 29 V N 0.851 120.493 119.914 -0.455 0.000 2.529 29 V HA -0.061 3.692 4.120 -0.611 0.000 0.292 29 V C -0.647 175.062 176.094 -0.641 0.000 1.028 29 V CA -0.657 61.343 62.300 -0.499 0.000 1.074 29 V CB 0.104 31.875 31.823 -0.086 0.000 0.958 29 V HN -0.178 7.909 8.190 -0.171 0.000 0.481 30 D N 5.537 125.655 120.400 -0.470 0.000 2.559 30 D HA 0.080 4.430 4.640 -0.484 0.000 0.234 30 D C -0.571 175.616 176.300 -0.188 0.000 1.226 30 D CA -0.106 53.674 54.000 -0.367 0.000 0.830 30 D CB 0.468 41.134 40.800 -0.224 0.000 1.028 30 D HN 0.239 8.380 8.370 -0.382 0.000 0.492 31 E N -3.203 116.904 120.200 -0.156 0.000 3.432 31 E HA -0.055 4.260 4.350 -0.058 0.000 0.228 31 E C -1.682 174.880 176.600 -0.063 0.000 1.063 31 E CA -0.141 56.205 56.400 -0.089 0.000 1.389 31 E CB -1.440 28.200 29.700 -0.100 0.000 1.172 31 E HN -0.094 8.087 8.360 -0.175 0.074 0.383 32 Y N 1.793 122.029 120.300 -0.105 0.000 2.336 32 Y HA -0.016 4.506 4.550 -0.046 0.000 0.335 32 Y C -0.305 175.579 175.900 -0.027 0.000 1.046 32 Y CA 0.139 58.204 58.100 -0.058 0.000 1.198 32 Y CB 0.596 39.020 38.460 -0.059 0.000 1.182 32 Y HN -0.295 8.030 8.280 0.075 0.000 0.502 33 D N 8.456 128.996 120.400 0.232 0.000 2.358 33 D HA 0.150 4.859 4.640 0.116 0.000 0.258 33 D C -1.530 174.932 176.300 0.269 0.000 1.223 33 D CA -1.362 52.748 54.000 0.184 0.000 0.886 33 D CB 1.113 41.963 40.800 0.084 0.000 1.120 33 D HN 0.098 8.452 8.370 -0.027 0.000 0.482 34 P HA -0.087 4.384 4.420 0.085 0.000 0.228 34 P C -0.532 176.823 177.300 0.092 0.000 1.151 34 P CA 0.758 63.920 63.100 0.103 0.000 0.770 34 P CB 0.324 32.063 31.700 0.067 0.000 0.786 35 T N -2.403 112.209 114.554 0.096 0.000 3.607 35 T HA 0.009 4.394 4.350 0.059 0.000 0.225 35 T C -1.046 173.706 174.700 0.086 0.000 0.904 35 T CA -0.722 61.422 62.100 0.073 0.000 0.962 35 T CB -1.405 67.497 68.868 0.056 0.000 1.221 35 T HN -0.133 8.110 8.240 0.103 0.058 0.641 36 I N 0.838 121.473 120.570 0.109 0.000 2.548 36 I HA 0.075 4.296 4.170 0.086 0.000 0.287 36 I C -1.506 174.657 176.117 0.076 0.000 1.103 36 I CA -0.480 60.893 61.300 0.122 0.000 1.049 36 I CB 2.732 40.880 38.000 0.247 0.000 1.232 36 I HN -0.646 7.545 8.210 0.104 0.082 0.429 37 E N 6.311 126.528 120.200 0.028 0.000 2.214 37 E HA 0.141 4.468 4.350 -0.039 0.000 0.274 37 E C -1.538 175.017 176.600 -0.075 0.000 0.977 37 E CA -0.089 56.293 56.400 -0.030 0.000 0.827 37 E CB 1.424 31.101 29.700 -0.038 0.000 1.130 37 E HN 0.013 8.391 8.360 0.030 0.000 0.394 38 D N -0.581 119.722 120.400 -0.163 0.000 2.913 38 D HA 0.054 4.574 4.640 -0.200 0.000 0.293 38 D C -2.068 173.990 176.300 -0.404 0.000 1.238 38 D CA -0.170 53.660 54.000 -0.283 0.000 0.738 38 D CB 2.241 42.819 40.800 -0.370 0.000 1.254 38 D HN -0.063 8.208 8.370 -0.164 0.000 0.429 39 S N -0.081 115.366 115.700 -0.421 0.000 2.640 39 S HA 0.390 4.819 4.470 -0.258 -0.114 0.320 39 S C -1.050 173.342 174.600 -0.347 0.000 1.097 39 S CA -0.533 57.484 58.200 -0.305 0.000 1.092 39 S CB 1.507 64.638 63.200 -0.115 0.000 0.988 39 S HN 0.025 8.115 8.310 -0.367 0.000 0.470 40 Y N 4.432 124.742 120.300 0.016 0.000 2.304 40 Y HA 0.034 4.602 4.550 0.030 0.000 0.328 40 Y C -1.178 174.751 175.900 0.048 0.000 1.123 40 Y CA -0.060 58.060 58.100 0.034 0.000 1.218 40 Y CB 1.388 39.871 38.460 0.038 0.000 1.207 40 Y HN -0.167 8.084 8.280 -0.047 0.000 0.495 41 R N 0.501 121.109 120.500 0.180 0.000 2.854 41 R HA 0.943 5.616 4.340 0.135 -0.252 0.271 41 R C -0.633 175.735 176.300 0.113 0.000 0.994 41 R CA -2.074 54.100 56.100 0.123 0.000 0.945 41 R CB 4.267 34.607 30.300 0.066 0.000 1.194 41 R HN 0.243 8.620 8.270 0.179 0.000 0.476 42 K N -0.360 120.099 120.400 0.097 0.000 2.512 42 K HA 0.318 4.676 4.320 0.062 0.000 0.263 42 K C -1.806 174.824 176.600 0.050 0.000 0.966 42 K CA -0.816 55.516 56.287 0.075 0.000 0.851 42 K CB 3.821 36.378 32.500 0.095 0.000 1.395 42 K HN 0.165 8.473 8.250 0.095 0.000 0.440 43 Q N 0.510 120.331 119.800 0.034 0.000 2.470 43 Q HA 0.243 4.589 4.340 0.010 0.000 0.389 43 Q C -0.682 175.328 176.000 0.017 0.000 0.888 43 Q CA -0.792 55.021 55.803 0.017 0.000 1.106 43 Q CB -0.119 28.624 28.738 0.009 0.000 1.368 43 Q HN 0.348 8.638 8.270 0.033 0.000 0.403 44 V N -4.156 115.774 119.914 0.027 0.000 3.556 44 V HA 0.179 4.314 4.120 0.024 0.000 0.292 44 V C -1.741 174.361 176.094 0.014 0.000 1.030 44 V CA -2.248 60.068 62.300 0.027 0.000 1.009 44 V CB 1.433 33.282 31.823 0.044 0.000 1.242 44 V HN -0.300 7.913 8.190 0.039 0.000 0.431 45 V N -1.323 118.599 119.914 0.013 0.000 2.628 45 V HA 0.207 4.430 4.120 -0.005 -0.106 0.306 45 V C 0.432 176.510 176.094 -0.027 0.000 1.045 45 V CA -1.497 60.804 62.300 0.000 0.000 0.905 45 V CB 2.313 34.144 31.823 0.012 0.000 0.997 45 V HN -0.100 8.106 8.190 0.027 0.000 0.436 46 I N 4.207 124.744 120.570 -0.055 0.000 2.185 46 I HA -0.151 3.842 4.170 -0.295 0.000 0.235 46 I C 0.926 177.021 176.117 -0.036 0.000 1.069 46 I CA 1.879 63.098 61.300 -0.135 0.000 1.354 46 I CB 0.110 38.040 38.000 -0.116 0.000 1.093 46 I HN -0.083 8.109 8.210 -0.029 0.000 0.411 47 D N -4.219 116.180 120.400 -0.000 0.000 2.996 47 D HA 0.157 4.826 4.640 0.048 0.000 0.343 47 D C -0.401 175.915 176.300 0.026 0.000 1.574 47 D CA 0.568 54.587 54.000 0.031 0.000 0.773 47 D CB 1.921 42.745 40.800 0.040 0.000 1.241 47 D HN -0.174 8.193 8.370 -0.004 0.000 0.469 48 G N -0.693 108.120 108.800 0.021 0.000 2.705 48 G HA2 -0.272 3.700 3.960 0.019 0.000 0.193 48 G HA3 -0.272 3.700 3.960 0.020 0.000 0.193 48 G C -0.888 174.020 174.900 0.015 0.000 1.015 48 G CA -0.010 45.101 45.100 0.019 0.000 0.743 48 G HN -0.309 7.991 8.290 0.018 0.000 0.476 49 E N 2.011 122.219 120.200 0.014 0.000 2.171 49 E HA 0.254 4.610 4.350 0.009 0.000 0.271 49 E C -1.114 175.490 176.600 0.006 0.000 0.916 49 E CA -1.142 55.266 56.400 0.012 0.000 0.774 49 E CB 2.055 31.768 29.700 0.022 0.000 1.128 49 E HN -0.165 8.204 8.360 0.015 0.000 0.403 50 T N 5.701 120.254 114.554 -0.002 0.000 2.828 50 T HA 0.232 4.711 4.350 -0.005 -0.131 0.290 50 T C -0.590 174.094 174.700 -0.027 0.000 1.019 50 T CA 1.438 63.532 62.100 -0.010 0.000 1.031 50 T CB 0.790 69.651 68.868 -0.013 0.000 1.001 50 T HN 0.401 8.640 8.240 -0.003 0.000 0.531 51 C N -0.278 119.000 119.300 -0.036 0.000 2.924 51 C HA 0.231 4.728 4.460 -0.152 -0.128 0.400 51 C C -1.646 173.296 174.990 -0.080 0.000 1.032 51 C CA -0.955 58.006 59.018 -0.094 0.000 1.236 51 C CB 1.992 29.705 27.740 -0.046 0.000 1.660 51 C HN -0.110 8.108 8.230 -0.021 0.000 0.510 52 L N 3.970 125.124 121.223 -0.114 0.000 2.426 52 L HA 0.316 4.893 4.340 -0.018 -0.248 0.271 52 L C -1.102 175.737 176.870 -0.052 0.000 1.169 52 L CA 0.405 55.209 54.840 -0.060 0.000 0.836 52 L CB 1.675 43.696 42.059 -0.063 0.000 1.112 52 L HN -0.118 8.018 8.230 -0.156 0.000 0.465 53 L N 1.963 123.200 121.223 0.024 0.000 2.372 53 L HA 0.516 5.074 4.340 0.038 -0.196 0.274 53 L C -1.681 175.233 176.870 0.074 0.000 0.988 53 L CA -1.173 53.704 54.840 0.062 0.000 0.833 53 L CB 2.112 44.248 42.059 0.129 0.000 1.236 53 L HN -0.202 8.054 8.230 0.045 0.000 0.410 54 D N 4.679 125.111 120.400 0.053 0.000 2.517 54 D HA 0.168 4.851 4.640 0.072 0.000 0.220 54 D C -0.352 175.998 176.300 0.084 0.000 1.158 54 D CA -0.353 53.688 54.000 0.069 0.000 0.992 54 D CB 0.443 41.280 40.800 0.061 0.000 1.058 54 D HN -0.154 8.237 8.370 0.036 0.000 0.516 55 I N 4.169 124.806 120.570 0.112 0.000 2.556 55 I HA -0.197 4.126 4.170 0.034 -0.132 0.284 55 I C -1.766 174.400 176.117 0.081 0.000 1.114 55 I CA 0.676 62.039 61.300 0.105 0.000 1.418 55 I CB 0.412 38.543 38.000 0.219 0.000 1.394 55 I HN 0.089 8.386 8.210 0.145 0.000 0.552 56 L N 6.106 127.329 121.223 0.001 0.000 2.342 56 L HA 0.397 4.665 4.340 -0.120 0.000 0.276 56 L C -1.088 175.729 176.870 -0.087 0.000 0.997 56 L CA -0.952 53.811 54.840 -0.128 0.000 0.838 56 L CB 3.014 44.833 42.059 -0.401 0.000 1.224 56 L HN -0.374 7.846 8.230 -0.017 0.000 0.416 57 D N 6.548 126.941 120.400 -0.012 0.000 2.224 57 D HA -0.135 4.519 4.640 0.023 0.000 0.205 57 D C -0.415 175.855 176.300 -0.049 0.000 0.965 57 D CA 1.529 55.534 54.000 0.009 0.000 0.852 57 D CB 1.003 41.843 40.800 0.067 0.000 0.947 57 D HN 0.573 8.958 8.370 0.024 0.000 0.494 58 T N -3.391 111.092 114.554 -0.119 0.000 1.654 58 T HA -0.358 3.890 4.350 -0.170 0.000 0.631 58 T C -1.634 173.035 174.700 -0.051 0.000 0.940 58 T CA 0.732 62.756 62.100 -0.127 0.000 3.353 58 T CB -0.712 68.075 68.868 -0.134 0.000 1.933 58 T HN -0.413 7.706 8.240 -0.160 0.025 0.395 59 A N 5.020 127.818 122.820 -0.037 0.000 2.179 59 A HA -0.006 4.319 4.320 0.009 0.000 0.224 59 A C -0.052 177.536 177.584 0.008 0.000 1.759 59 A CA 0.593 52.630 52.037 -0.001 0.000 0.688 59 A CB 1.463 20.472 19.000 0.014 0.000 1.342 59 A HN -0.048 8.069 8.150 -0.054 0.000 0.543 60 G N -1.434 107.372 108.800 0.010 0.000 2.177 60 G HA2 -0.036 3.961 3.960 0.012 0.000 0.202 60 G HA3 -0.036 3.939 3.960 0.024 0.000 0.202 60 G C -1.454 173.464 174.900 0.031 0.000 1.581 60 G CA -0.325 44.787 45.100 0.019 0.000 0.983 60 G HN -0.661 7.960 8.290 0.008 -0.326 0.689 61 Q N 5.875 125.697 119.800 0.037 0.000 2.569 61 Q HA 0.137 4.499 4.340 0.037 0.000 0.226 61 Q C 0.097 176.129 176.000 0.054 0.000 1.136 61 Q CA -0.729 55.099 55.803 0.042 0.000 0.947 61 Q CB -0.210 28.552 28.738 0.041 0.000 1.218 61 Q HN -0.046 8.246 8.270 0.038 0.000 0.547 62 E N 1.366 121.595 120.200 0.048 0.000 8.774 62 E HA -0.474 3.902 4.350 0.044 0.000 0.169 62 E C -0.523 176.120 176.600 0.071 0.000 1.453 62 E CA 0.517 56.948 56.400 0.052 0.000 2.527 62 E CB -0.648 29.080 29.700 0.046 0.000 1.274 62 E HN 0.157 8.542 8.360 0.042 0.000 0.438 63 E N -0.944 119.302 120.200 0.078 0.000 2.718 63 E HA -0.222 4.170 4.350 0.070 0.000 0.263 63 E C 0.921 177.631 176.600 0.184 0.000 1.434 63 E CA 1.141 57.599 56.400 0.097 0.000 1.106 63 E CB 0.263 30.017 29.700 0.089 0.000 1.029 63 E HN -0.008 8.391 8.360 0.065 0.000 0.631 64 Y N -1.237 119.066 120.300 0.005 0.000 2.783 64 Y HA -0.657 3.894 4.550 0.003 0.000 0.474 64 Y C 0.845 176.747 175.900 0.004 0.000 1.132 64 Y CA 2.031 60.133 58.100 0.004 0.000 2.790 64 Y CB -0.730 37.732 38.460 0.004 0.000 1.128 64 Y HN 0.094 8.448 8.280 0.123 0.000 0.608 65 S N 0.313 116.178 115.700 0.276 0.000 4.159 65 S HA -0.496 4.084 4.470 0.184 0.000 0.538 65 S C -0.013 174.581 174.600 -0.009 0.000 1.851 65 S CA 2.178 60.452 58.200 0.124 0.000 4.234 65 S CB -0.161 63.055 63.200 0.027 0.000 0.389 65 S HN -0.105 8.504 8.310 0.498 0.000 0.454 66 A N -1.901 120.817 122.820 -0.169 0.000 2.905 66 A HA -0.409 3.796 4.320 -0.192 0.000 0.260 66 A C -0.727 176.834 177.584 -0.038 0.000 1.398 66 A CA 1.452 53.375 52.037 -0.191 0.000 0.840 66 A CB -1.504 17.273 19.000 -0.370 0.000 1.059 66 A HN 0.169 8.226 8.150 -0.155 0.000 0.647 67 M N -4.028 115.575 119.600 0.005 0.000 2.564 67 M HA -0.013 4.692 4.480 0.087 -0.172 0.254 67 M C 0.868 177.220 176.300 0.087 0.000 1.299 67 M CA 1.682 57.021 55.300 0.065 0.000 1.143 67 M CB 0.640 33.276 32.600 0.061 0.000 1.427 67 M HN -0.064 8.190 8.290 -0.012 0.028 0.538 68 R N 0.020 120.535 120.500 0.024 0.000 2.092 68 R HA -0.372 3.983 4.340 0.025 0.000 0.231 68 R C 1.694 178.029 176.300 0.059 0.000 1.119 68 R CA 3.799 59.913 56.100 0.023 0.000 0.970 68 R CB -0.504 29.778 30.300 -0.031 0.000 0.864 68 R HN 0.137 8.405 8.270 -0.004 0.000 0.440 69 D N -2.586 117.825 120.400 0.017 0.000 2.117 69 D HA -0.299 4.344 4.640 0.006 0.000 0.197 69 D C 1.634 177.956 176.300 0.037 0.000 0.987 69 D CA 3.958 57.963 54.000 0.009 0.000 0.829 69 D CB -0.203 40.578 40.800 -0.031 0.000 0.961 69 D HN 0.208 8.573 8.370 -0.009 0.000 0.460 70 Q N -3.208 116.620 119.800 0.046 0.000 2.364 70 Q HA -0.220 4.119 4.340 -0.000 0.000 0.207 70 Q C 1.902 177.912 176.000 0.016 0.000 0.970 70 Q CA 2.319 58.137 55.803 0.026 0.000 0.888 70 Q CB -0.488 28.265 28.738 0.024 0.000 0.951 70 Q HN 0.243 8.541 8.270 0.046 0.000 0.469 71 Y N 0.647 120.934 120.300 -0.022 0.000 2.365 71 Y HA -0.048 4.480 4.550 -0.037 0.000 0.293 71 Y C 1.701 177.590 175.900 -0.018 0.000 1.119 71 Y CA 2.630 60.709 58.100 -0.035 0.000 1.203 71 Y CB 0.401 38.829 38.460 -0.054 0.000 1.026 71 Y HN -0.869 7.382 8.280 0.230 0.167 0.549 72 M N -1.218 118.484 119.600 0.170 0.000 2.346 72 M HA -0.361 4.333 4.480 0.355 0.000 0.263 72 M C 1.962 178.390 176.300 0.214 0.000 1.064 72 M CA 2.482 57.934 55.300 0.254 0.000 1.083 72 M CB -0.674 32.045 32.600 0.200 0.000 1.399 72 M HN -0.344 7.949 8.290 0.158 0.092 0.435 73 R N -4.555 115.990 120.500 0.075 0.000 2.254 73 R HA -0.069 4.311 4.340 0.067 0.000 0.195 73 R C 1.014 177.299 176.300 -0.024 0.000 0.957 73 R CA 1.665 57.785 56.100 0.032 0.000 1.024 73 R CB 0.513 30.812 30.300 -0.002 0.000 0.952 73 R HN -0.415 7.847 8.270 0.045 0.035 0.484 74 T N -2.679 111.807 114.554 -0.113 0.000 2.837 74 T HA -0.097 4.166 4.350 -0.145 0.000 0.248 74 T C 1.303 175.904 174.700 -0.166 0.000 1.033 74 T CA 1.418 63.395 62.100 -0.205 0.000 1.150 74 T CB 0.270 68.867 68.868 -0.452 0.000 0.865 74 T HN -0.858 7.181 8.240 -0.123 0.127 0.425 75 G N 0.390 109.077 108.800 -0.189 0.000 2.599 75 G HA2 -0.020 3.869 3.960 -0.118 0.000 0.264 75 G HA3 -0.020 3.842 3.960 -0.163 0.000 0.264 75 G C -1.680 173.136 174.900 -0.141 0.000 1.200 75 G CA -0.524 44.483 45.100 -0.154 0.000 0.896 75 G HN -0.465 7.688 8.290 -0.228 0.000 0.536 76 E N -2.930 117.184 120.200 -0.144 0.000 2.568 76 E HA 0.119 4.606 4.350 0.229 0.000 0.220 76 E C -0.218 176.364 176.600 -0.030 0.000 0.869 76 E CA -0.492 55.903 56.400 -0.009 0.000 1.268 76 E CB 2.048 31.708 29.700 -0.067 0.000 1.252 76 E HN -0.370 7.905 8.360 -0.142 0.000 0.606 77 G N 0.779 109.465 108.800 -0.191 0.000 2.519 77 G HA2 0.070 4.008 3.960 -0.037 0.000 0.306 77 G HA3 0.070 3.927 3.960 -0.172 0.000 0.306 77 G C -0.949 173.804 174.900 -0.245 0.000 0.965 77 G CA -0.166 44.846 45.100 -0.146 0.000 1.291 77 G HN -0.537 7.624 8.290 -0.216 0.000 0.450 78 F N 6.276 126.198 119.950 -0.048 0.000 2.451 78 F HA 0.131 4.902 4.527 -0.010 -0.249 0.356 78 F C -0.306 175.495 175.800 0.003 0.000 1.178 78 F CA -0.753 57.237 58.000 -0.016 0.000 1.210 78 F CB 0.059 39.053 39.000 -0.010 0.000 1.504 78 F HN -0.241 8.276 8.300 0.361 0.000 0.598 79 L N 4.706 125.956 121.223 0.045 0.000 2.387 79 L HA 0.163 4.560 4.340 0.094 0.000 0.267 79 L C -0.738 176.220 176.870 0.146 0.000 1.197 79 L CA -0.513 54.367 54.840 0.066 0.000 1.070 79 L CB -0.247 41.786 42.059 -0.042 0.000 1.349 79 L HN -0.063 8.122 8.230 -0.074 0.000 0.422 80 C N 7.249 126.675 119.300 0.210 0.000 2.423 80 C HA -0.003 4.834 4.460 0.257 -0.222 0.378 80 C C -0.430 174.709 174.990 0.249 0.000 1.068 80 C CA 0.219 59.384 59.018 0.244 0.000 1.371 80 C CB -1.643 26.246 27.740 0.248 0.000 1.856 80 C HN 0.116 8.449 8.230 0.217 0.028 0.523 81 V N 6.763 126.806 119.914 0.215 0.000 2.617 81 V HA -0.239 4.002 4.120 0.202 0.000 0.304 81 V C -0.901 175.358 176.094 0.275 0.000 1.040 81 V CA 1.505 63.929 62.300 0.206 0.000 1.149 81 V CB -0.711 31.201 31.823 0.148 0.000 0.914 81 V HN -0.143 8.163 8.190 0.192 0.000 0.487 82 F N 6.302 126.341 119.950 0.149 0.000 2.577 82 F HA 0.265 4.866 4.527 0.125 0.000 0.344 82 F C -2.444 173.452 175.800 0.160 0.000 1.145 82 F CA -2.121 55.983 58.000 0.172 0.000 0.996 82 F CB 2.945 42.110 39.000 0.275 0.000 1.248 82 F HN -0.491 7.962 8.300 0.255 0.000 0.447 83 A N 7.938 130.729 122.820 -0.048 0.000 2.438 83 A HA 0.131 4.433 4.320 -0.269 -0.144 0.280 83 A C 0.382 177.753 177.584 -0.354 0.000 1.160 83 A CA -0.668 51.246 52.037 -0.205 0.000 0.821 83 A CB -0.137 18.850 19.000 -0.021 0.000 1.101 83 A HN 0.379 8.625 8.150 0.160 0.000 0.515 84 I N -1.751 118.458 120.570 -0.601 0.000 2.830 84 I HA -0.334 3.664 4.170 -0.287 0.000 0.263 84 I C 0.124 176.186 176.117 -0.091 0.000 1.230 84 I CA 2.025 63.093 61.300 -0.387 0.000 1.480 84 I CB 0.012 37.806 38.000 -0.343 0.000 1.095 84 I HN -0.280 7.581 8.210 -0.583 0.000 0.455 85 N N -2.326 116.326 118.700 -0.080 0.000 2.327 85 N HA 0.025 4.757 4.740 -0.015 0.000 0.231 85 N C -0.541 174.976 175.510 0.013 0.000 1.130 85 N CA -0.657 52.379 53.050 -0.023 0.000 0.845 85 N CB 0.107 38.578 38.487 -0.027 0.000 1.073 85 N HN -0.041 8.228 8.380 -0.121 0.038 0.496 86 N N -0.282 118.444 118.700 0.044 0.000 2.594 86 N HA 0.103 4.874 4.740 0.052 0.000 0.237 86 N C 0.564 176.136 175.510 0.103 0.000 1.057 86 N CA 1.159 54.252 53.050 0.071 0.000 0.883 86 N CB 2.171 40.708 38.487 0.084 0.000 1.538 86 N HN -0.636 7.677 8.380 0.052 0.099 0.451 87 T N -1.521 113.134 114.554 0.168 0.000 12.518 87 T HA -0.466 4.022 4.350 0.231 0.000 0.408 87 T C 0.003 174.828 174.700 0.208 0.000 1.526 87 T CA 3.972 66.184 62.100 0.186 0.000 2.493 87 T CB -2.242 66.688 68.868 0.102 0.000 2.732 87 T HN -0.266 8.100 8.240 0.211 0.000 0.713 88 K N 2.143 122.628 120.400 0.143 0.000 2.147 88 K HA -0.391 3.988 4.320 0.098 0.000 0.205 88 K C 1.629 178.296 176.600 0.111 0.000 1.049 88 K CA 3.324 59.676 56.287 0.108 0.000 0.936 88 K CB -0.121 32.424 32.500 0.074 0.000 0.722 88 K HN -0.362 7.990 8.250 0.118 -0.032 0.446 89 S N -0.632 115.169 115.700 0.168 0.000 2.402 89 S HA -0.265 4.231 4.470 0.043 0.000 0.229 89 S C 1.655 176.378 174.600 0.204 0.000 1.021 89 S CA 3.230 61.532 58.200 0.169 0.000 0.974 89 S CB -0.550 62.805 63.200 0.258 0.000 0.800 89 S HN -0.486 8.086 8.310 0.188 -0.149 0.484 90 F N 4.150 124.166 119.950 0.110 0.000 2.102 90 F HA -0.378 3.900 4.527 -0.416 0.000 0.298 90 F C 1.515 177.231 175.800 -0.140 0.000 1.105 90 F CA 3.463 61.361 58.000 -0.170 0.000 1.239 90 F CB -0.012 38.875 39.000 -0.188 0.000 0.991 90 F HN -0.703 7.751 8.300 0.472 0.129 0.474 91 E N -2.175 118.022 120.200 -0.005 0.000 2.204 91 E HA -0.463 3.817 4.350 -0.116 0.000 0.195 91 E C 1.972 178.509 176.600 -0.106 0.000 0.990 91 E CA 3.276 59.639 56.400 -0.062 0.000 0.821 91 E CB -0.496 29.220 29.700 0.027 0.000 0.750 91 E HN -0.616 7.834 8.360 0.150 0.000 0.477 92 D N -1.347 118.942 120.400 -0.184 0.000 2.149 92 D HA -0.146 4.320 4.640 -0.290 0.000 0.201 92 D C 2.001 177.950 176.300 -0.585 0.000 0.972 92 D CA 3.402 57.144 54.000 -0.429 0.000 0.835 92 D CB -0.217 40.242 40.800 -0.568 0.000 0.966 92 D HN -0.447 7.706 8.370 -0.120 0.145 0.476 93 I N -1.347 118.975 120.570 -0.413 0.000 2.454 93 I HA -0.389 3.668 4.170 -0.189 0.000 0.254 93 I C 1.197 177.233 176.117 -0.134 0.000 1.156 93 I CA 1.469 62.607 61.300 -0.269 0.000 1.433 93 I CB -1.022 36.780 38.000 -0.331 0.000 1.082 93 I HN -0.607 7.285 8.210 -0.357 0.104 0.432 94 H N 1.269 120.166 119.070 -0.288 0.000 2.253 94 H HA -0.388 4.073 4.556 -0.157 0.000 0.296 94 H C 2.771 178.067 175.328 -0.053 0.000 1.067 94 H CA 3.363 59.310 56.048 -0.169 0.000 1.245 94 H CB -0.044 29.617 29.762 -0.168 0.000 1.364 94 H HN -0.708 7.331 8.280 -0.189 0.127 0.494 95 Q N -2.278 117.435 119.800 -0.145 0.000 2.297 95 Q HA -0.218 3.927 4.340 -0.325 0.000 0.204 95 Q C 2.474 178.509 176.000 0.058 0.000 0.962 95 Q CA 2.092 57.816 55.803 -0.131 0.000 0.879 95 Q CB -0.407 28.326 28.738 -0.009 0.000 0.947 95 Q HN -0.307 7.955 8.270 -0.013 0.000 0.462 96 Y N -0.655 119.564 120.300 -0.135 0.000 2.574 96 Y HA -0.259 4.243 4.550 -0.079 0.000 0.294 96 Y C 0.836 176.633 175.900 -0.171 0.000 1.142 96 Y CA 1.544 59.582 58.100 -0.103 0.000 1.314 96 Y CB -0.573 37.860 38.460 -0.044 0.000 0.991 96 Y HN -0.371 7.944 8.280 0.267 0.125 0.555 97 R N -4.249 116.193 120.500 -0.097 0.000 2.449 97 R HA 0.037 4.190 4.340 -0.312 0.000 0.262 97 R C -0.633 175.485 176.300 -0.303 0.000 1.006 97 R CA 0.155 56.072 56.100 -0.306 0.000 1.104 97 R CB -1.096 28.874 30.300 -0.550 0.000 1.206 97 R HN -0.689 7.367 8.270 -0.081 0.165 0.538 98 E N -2.436 117.635 120.200 -0.214 0.000 2.414 98 E HA 0.124 4.359 4.350 -0.193 0.000 0.208 98 E C 1.172 177.675 176.600 -0.161 0.000 0.820 98 E CA 0.783 57.072 56.400 -0.185 0.000 1.143 98 E CB 1.957 31.557 29.700 -0.167 0.000 1.150 98 E HN -0.539 7.623 8.360 -0.169 0.097 0.540 99 Q N 0.753 120.457 119.800 -0.161 0.000 2.137 99 Q HA -0.233 4.033 4.340 -0.122 0.000 0.198 99 Q C 1.832 177.741 176.000 -0.153 0.000 0.960 99 Q CA 3.504 59.219 55.803 -0.147 0.000 0.847 99 Q CB 0.173 28.808 28.738 -0.172 0.000 0.915 99 Q HN -0.724 7.449 8.270 -0.162 0.000 0.448 100 I N -1.362 119.082 120.570 -0.210 0.000 2.353 100 I HA -0.525 3.536 4.170 -0.181 0.000 0.248 100 I C 1.485 177.428 176.117 -0.291 0.000 1.119 100 I CA 4.091 65.209 61.300 -0.304 0.000 1.417 100 I CB -0.185 37.440 38.000 -0.624 0.000 1.078 100 I HN -0.707 7.370 8.210 -0.222 0.000 0.421 101 K N -1.967 118.276 120.400 -0.262 0.000 2.283 101 K HA -0.340 3.855 4.320 -0.208 0.000 0.202 101 K C 1.709 178.228 176.600 -0.134 0.000 1.048 101 K CA 3.106 59.272 56.287 -0.201 0.000 0.948 101 K CB -0.572 31.811 32.500 -0.194 0.000 0.742 101 K HN -0.067 7.943 8.250 -0.266 0.081 0.458 102 R N -0.515 119.912 120.500 -0.123 0.000 2.061 102 R HA -0.287 4.007 4.340 -0.077 0.000 0.230 102 R C 2.006 178.266 176.300 -0.067 0.000 1.140 102 R CA 3.074 59.122 56.100 -0.086 0.000 0.940 102 R CB -0.123 30.126 30.300 -0.084 0.000 0.839 102 R HN -0.607 7.329 8.270 -0.143 0.248 0.429 103 V N 0.301 120.177 119.914 -0.064 0.000 2.214 103 V HA -0.399 3.703 4.120 -0.029 0.000 0.247 103 V C 1.583 177.658 176.094 -0.031 0.000 1.051 103 V CA 3.285 65.565 62.300 -0.034 0.000 1.003 103 V CB 0.021 31.841 31.823 -0.004 0.000 0.635 103 V HN -0.421 7.722 8.190 -0.078 0.000 0.447 104 K N -2.810 117.565 120.400 -0.041 0.000 2.280 104 K HA -0.186 4.130 4.320 -0.007 0.000 0.202 104 K C -0.622 175.957 176.600 -0.035 0.000 1.047 104 K CA 0.500 56.770 56.287 -0.029 0.000 0.942 104 K CB 0.204 32.678 32.500 -0.043 0.000 0.739 104 K HN -0.436 7.776 8.250 -0.064 0.000 0.457 105 D N -4.617 115.752 120.400 -0.052 0.000 2.702 105 D HA -0.260 4.498 4.640 -0.056 -0.151 0.233 105 D C -0.141 176.137 176.300 -0.037 0.000 1.164 105 D CA 1.481 55.453 54.000 -0.046 0.000 0.638 105 D CB -2.237 38.542 40.800 -0.034 0.000 1.041 105 D HN -0.307 7.795 8.370 -0.066 0.228 0.422 106 S N -1.876 113.799 115.700 -0.042 0.000 2.684 106 S HA 0.015 4.472 4.470 -0.022 0.000 0.268 106 S C -0.616 173.966 174.600 -0.031 0.000 1.075 106 S CA 0.363 58.547 58.200 -0.027 0.000 1.184 106 S CB 0.921 64.115 63.200 -0.010 0.000 1.129 106 S HN -0.275 7.982 8.310 -0.058 0.018 0.630 107 D N -0.027 120.340 120.400 -0.056 0.000 2.699 107 D HA -0.256 4.323 4.640 -0.102 0.000 0.239 107 D C -2.010 174.272 176.300 -0.030 0.000 1.136 107 D CA 1.937 55.901 54.000 -0.059 0.000 0.668 107 D CB -0.828 39.953 40.800 -0.032 0.000 1.060 107 D HN 0.130 8.454 8.370 -0.076 0.000 0.429 108 D N -1.237 119.147 120.400 -0.026 0.000 3.220 108 D HA 0.123 4.780 4.640 0.028 0.000 0.309 108 D C -1.666 174.669 176.300 0.057 0.000 1.276 108 D CA -0.045 53.972 54.000 0.028 0.000 0.736 108 D CB 0.627 41.454 40.800 0.045 0.000 1.304 108 D HN -0.025 8.315 8.370 -0.050 0.000 0.582 109 V N 0.417 120.317 119.914 -0.024 0.000 2.732 109 V HA 0.372 4.489 4.120 -0.004 0.000 0.310 109 V C -1.559 174.535 176.094 0.000 0.000 1.053 109 V CA -4.365 57.906 62.300 -0.048 0.000 0.957 109 V CB 0.908 32.573 31.823 -0.264 0.000 1.018 109 V HN -0.641 7.508 8.190 -0.068 0.000 0.452 110 P HA 0.081 4.528 4.420 0.045 0.000 0.256 110 P C -1.740 175.619 177.300 0.099 0.000 1.688 110 P CA -0.296 62.825 63.100 0.035 0.000 1.162 110 P CB -1.342 30.335 31.700 -0.038 0.000 1.870 111 M N 3.246 122.889 119.600 0.071 0.000 2.288 111 M HA -0.029 4.546 4.480 0.158 0.000 0.334 111 M C -1.755 174.620 176.300 0.125 0.000 1.150 111 M CA 0.740 56.095 55.300 0.091 0.000 1.118 111 M CB 2.405 35.007 32.600 0.004 0.000 1.501 111 M HN -0.117 8.181 8.290 0.046 0.020 0.462 112 V N -0.340 119.668 119.914 0.157 0.000 2.624 112 V HA 0.185 4.402 4.120 0.162 0.000 0.294 112 V C -2.421 173.796 176.094 0.204 0.000 1.077 112 V CA -1.463 60.934 62.300 0.162 0.000 0.905 112 V CB 1.692 33.591 31.823 0.126 0.000 1.025 112 V HN -0.051 8.249 8.190 0.183 0.000 0.440 113 L N 9.266 130.642 121.223 0.255 0.000 2.261 113 L HA 0.377 4.899 4.340 0.303 0.000 0.289 113 L C -2.058 175.063 176.870 0.418 0.000 1.059 113 L CA -1.190 53.856 54.840 0.343 0.000 0.816 113 L CB 0.843 43.115 42.059 0.356 0.000 1.191 113 L HN -0.220 8.163 8.230 0.255 0.000 0.431 114 V N 8.364 128.490 119.914 0.353 0.000 2.973 114 V HA 0.162 4.359 4.120 0.129 0.000 0.314 114 V C -0.582 175.685 176.094 0.287 0.000 1.066 114 V CA -1.218 61.221 62.300 0.232 0.000 1.021 114 V CB 1.849 33.769 31.823 0.161 0.000 1.076 114 V HN -0.620 7.767 8.190 0.328 0.000 0.462 115 G N 2.323 111.128 108.800 0.008 0.000 3.678 115 G HA2 0.074 3.985 3.960 -0.465 0.000 0.344 115 G HA3 0.074 3.928 3.960 -0.248 -0.043 0.344 115 G C -1.318 173.437 174.900 -0.241 0.000 1.450 115 G CA -1.634 43.329 45.100 -0.228 0.000 1.078 115 G HN -0.020 8.135 8.290 -0.086 0.083 0.474 116 N N 3.664 122.252 118.700 -0.187 0.000 2.399 116 N HA -0.162 4.647 4.740 -0.076 -0.115 0.250 116 N C 0.048 175.472 175.510 -0.143 0.000 1.272 116 N CA 0.994 53.980 53.050 -0.107 0.000 0.928 116 N CB 1.466 39.936 38.487 -0.028 0.000 1.158 116 N HN -0.013 8.191 8.380 -0.161 0.080 0.463 117 K N -2.156 118.195 120.400 -0.082 0.000 3.218 117 K HA -0.394 3.901 4.320 -0.041 0.000 0.276 117 K C -1.398 175.146 176.600 -0.094 0.000 1.173 117 K CA 1.131 57.375 56.287 -0.072 0.000 0.812 117 K CB -2.151 30.308 32.500 -0.069 0.000 1.275 117 K HN 0.090 8.309 8.250 -0.052 0.000 0.504 118 C N -5.501 113.740 119.300 -0.098 0.000 2.697 118 C HA 0.082 4.486 4.460 -0.093 0.000 0.267 118 C C 0.295 175.241 174.990 -0.073 0.000 1.278 118 C CA -1.630 57.333 59.018 -0.092 0.000 1.708 118 C CB 0.955 28.633 27.740 -0.103 0.000 1.860 118 C HN -0.340 7.834 8.230 -0.094 0.000 0.589 119 D N 2.894 123.250 120.400 -0.072 0.000 2.713 119 D HA -0.003 4.597 4.640 -0.068 0.000 0.229 119 D C -1.298 174.967 176.300 -0.059 0.000 1.136 119 D CA 0.103 54.060 54.000 -0.071 0.000 1.010 119 D CB -2.036 38.709 40.800 -0.090 0.000 1.084 119 D HN -0.283 7.981 8.370 -0.073 0.062 0.495 120 L N -5.301 115.893 121.223 -0.050 0.000 3.002 120 L HA 0.254 4.571 4.340 -0.038 0.000 0.267 120 L C -1.242 175.609 176.870 -0.032 0.000 0.997 120 L CA 0.198 55.015 54.840 -0.039 0.000 0.961 120 L CB 0.086 42.124 42.059 -0.034 0.000 1.502 120 L HN -0.758 7.388 8.230 -0.050 0.054 0.408 121 A N -0.922 121.882 122.820 -0.026 0.000 1.984 121 A HA -0.023 4.284 4.320 -0.022 0.000 0.214 121 A C 0.604 178.178 177.584 -0.018 0.000 1.173 121 A CA 0.808 52.833 52.037 -0.021 0.000 0.673 121 A CB 0.211 19.201 19.000 -0.017 0.000 0.830 121 A HN 0.103 8.238 8.150 -0.024 0.000 0.453 122 A N -0.105 122.705 122.820 -0.017 0.000 2.618 122 A HA -0.114 4.199 4.320 -0.011 0.000 0.293 122 A C -0.586 176.988 177.584 -0.017 0.000 1.413 122 A CA 0.322 52.351 52.037 -0.013 0.000 1.074 122 A CB -0.947 18.047 19.000 -0.010 0.000 1.087 122 A HN -0.123 8.017 8.150 -0.018 0.000 0.553 123 R N 5.296 125.786 120.500 -0.015 0.000 2.346 123 R HA 0.154 4.480 4.340 -0.024 0.000 0.309 123 R C -0.088 176.204 176.300 -0.013 0.000 1.119 123 R CA -0.685 55.405 56.100 -0.017 0.000 1.112 123 R CB 0.457 30.749 30.300 -0.014 0.000 1.132 123 R HN -0.250 8.012 8.270 -0.013 0.000 0.538 124 T N 1.647 116.195 114.554 -0.010 0.000 2.867 124 T HA -0.140 4.206 4.350 -0.007 0.000 0.268 124 T C 0.548 175.237 174.700 -0.018 0.000 1.057 124 T CA 1.761 63.857 62.100 -0.006 0.000 1.136 124 T CB 0.156 69.029 68.868 0.009 0.000 0.874 124 T HN 0.144 8.378 8.240 -0.011 0.000 0.466 125 V N 3.775 123.678 119.914 -0.017 0.000 2.350 125 V HA 0.030 4.086 4.120 -0.107 0.000 0.276 125 V C -0.678 175.395 176.094 -0.035 0.000 1.028 125 V CA -1.719 60.548 62.300 -0.055 0.000 0.860 125 V CB 0.851 32.676 31.823 0.002 0.000 0.990 125 V HN -0.715 7.452 8.190 -0.007 0.018 0.453 126 E N 7.825 127.989 120.200 -0.060 0.000 2.428 126 E HA -0.097 4.247 4.350 -0.009 0.000 0.257 126 E C -0.213 176.387 176.600 -0.001 0.000 1.197 126 E CA -0.118 56.266 56.400 -0.028 0.000 0.974 126 E CB 0.551 30.228 29.700 -0.038 0.000 0.976 126 E HN 0.234 8.542 8.360 -0.087 0.000 0.463 127 S N -3.008 112.713 115.700 0.036 0.000 2.618 127 S HA 0.155 4.730 4.470 0.176 0.000 0.242 127 S C -0.255 174.377 174.600 0.053 0.000 0.972 127 S CA 0.062 58.325 58.200 0.105 0.000 1.004 127 S CB 0.153 63.431 63.200 0.129 0.000 0.778 127 S HN 0.292 8.617 8.310 0.025 0.000 0.459 128 R N 1.373 121.865 120.500 -0.014 0.000 2.342 128 R HA -0.004 4.332 4.340 -0.007 0.000 0.179 128 R C 1.268 177.525 176.300 -0.073 0.000 0.989 128 R CA 1.727 57.811 56.100 -0.028 0.000 1.125 128 R CB 0.117 30.404 30.300 -0.022 0.000 1.211 128 R HN -0.050 8.104 8.270 -0.035 0.095 0.568 129 Q N -1.913 117.830 119.800 -0.095 0.000 2.181 129 Q HA -0.242 4.054 4.340 -0.073 0.000 0.205 129 Q C 1.635 177.552 176.000 -0.138 0.000 0.980 129 Q CA 2.855 58.595 55.803 -0.105 0.000 0.862 129 Q CB -1.092 27.577 28.738 -0.115 0.000 0.905 129 Q HN 0.369 8.586 8.270 -0.088 0.000 0.429 130 A N -1.146 121.521 122.820 -0.255 0.000 1.930 130 A HA -0.258 3.962 4.320 -0.166 0.000 0.217 130 A C 2.024 179.338 177.584 -0.451 0.000 1.175 130 A CA 2.849 54.645 52.037 -0.402 0.000 0.627 130 A CB -1.006 17.615 19.000 -0.632 0.000 0.815 130 A HN 0.037 8.023 8.150 -0.235 0.023 0.443 131 Q N -2.810 116.801 119.800 -0.313 0.000 2.170 131 Q HA -0.362 3.882 4.340 -0.160 0.000 0.203 131 Q C 2.152 178.093 176.000 -0.097 0.000 0.976 131 Q CA 3.502 59.215 55.803 -0.150 0.000 0.858 131 Q CB -0.541 28.185 28.738 -0.019 0.000 0.907 131 Q HN -0.487 7.531 8.270 -0.229 0.114 0.433 132 D N -0.632 119.709 120.400 -0.098 0.000 2.234 132 D HA -0.109 4.485 4.640 -0.077 0.000 0.205 132 D C 2.099 178.328 176.300 -0.118 0.000 0.962 132 D CA 3.372 57.319 54.000 -0.088 0.000 0.855 132 D CB 0.261 41.016 40.800 -0.075 0.000 0.951 132 D HN -0.567 7.609 8.370 -0.107 0.130 0.500 133 L N -0.108 121.056 121.223 -0.098 0.000 2.044 133 L HA -0.177 4.056 4.340 -0.178 0.000 0.205 133 L C 1.209 178.011 176.870 -0.113 0.000 1.075 133 L CA 2.703 57.474 54.840 -0.115 0.000 0.747 133 L CB -0.630 41.419 42.059 -0.017 0.000 0.903 133 L HN -0.872 7.168 8.230 -0.085 0.139 0.435 134 A N -1.647 121.145 122.820 -0.047 0.000 1.854 134 A HA -0.288 4.127 4.320 0.158 0.000 0.214 134 A C 2.318 179.917 177.584 0.025 0.000 1.192 134 A CA 2.858 54.935 52.037 0.066 0.000 0.611 134 A CB -0.392 18.690 19.000 0.138 0.000 0.832 134 A HN -0.278 7.816 8.150 -0.094 0.000 0.442 135 R N -2.366 118.127 120.500 -0.013 0.000 2.211 135 R HA -0.323 4.029 4.340 0.021 0.000 0.240 135 R C 3.090 179.338 176.300 -0.087 0.000 1.144 135 R CA 2.994 59.082 56.100 -0.020 0.000 0.992 135 R CB -0.494 29.793 30.300 -0.022 0.000 0.869 135 R HN -0.326 7.931 8.270 -0.021 0.000 0.462 136 S N -0.009 115.566 115.700 -0.208 0.000 2.356 136 S HA -0.202 4.117 4.470 -0.251 0.000 0.223 136 S C 1.123 175.498 174.600 -0.374 0.000 1.032 136 S CA 2.914 60.887 58.200 -0.378 0.000 1.005 136 S CB 0.152 62.954 63.200 -0.665 0.000 0.867 136 S HN -0.464 7.576 8.310 -0.207 0.145 0.449 137 Y N -2.121 118.176 120.300 -0.005 0.000 2.470 137 Y HA 0.038 4.583 4.550 -0.009 0.000 0.284 137 Y C -0.708 175.197 175.900 0.008 0.000 1.188 137 Y CA -1.798 56.299 58.100 -0.005 0.000 1.269 137 Y CB -0.317 38.136 38.460 -0.013 0.000 1.094 137 Y HN -0.794 7.280 8.280 -0.344 0.000 0.518 138 G N 0.143 109.000 108.800 0.095 0.000 2.333 138 G HA2 -0.324 3.670 3.960 0.057 0.000 0.296 138 G HA3 -0.324 3.681 3.960 0.075 0.000 0.296 138 G C -0.722 174.242 174.900 0.108 0.000 1.059 138 G CA 0.396 45.545 45.100 0.082 0.000 1.050 138 G HN -0.504 7.578 8.290 0.025 0.223 0.508 139 I N -5.827 114.819 120.570 0.128 0.000 2.730 139 I HA 0.601 4.843 4.170 0.120 0.000 0.298 139 I C -2.870 173.340 176.117 0.154 0.000 1.089 139 I CA -3.751 57.633 61.300 0.141 0.000 1.041 139 I CB 2.004 40.105 38.000 0.169 0.000 1.235 139 I HN -0.655 7.628 8.210 0.121 0.000 0.423 140 P HA 0.023 4.540 4.420 0.162 0.000 0.272 140 P C -2.255 175.201 177.300 0.260 0.000 1.223 140 P CA -0.746 62.457 63.100 0.171 0.000 0.784 140 P CB 0.620 32.398 31.700 0.129 0.000 0.923 141 Y N 1.350 121.717 120.300 0.113 0.000 2.341 141 Y HA 0.879 5.750 4.550 0.174 -0.216 0.338 141 Y C -1.430 174.546 175.900 0.127 0.000 0.965 141 Y CA -2.271 55.915 58.100 0.144 0.000 1.108 141 Y CB 2.369 40.916 38.460 0.145 0.000 1.180 141 Y HN 0.034 8.479 8.280 0.276 0.000 0.458 142 I N 4.994 125.331 120.570 -0.389 0.000 3.322 142 I HA 0.308 4.282 4.170 -0.326 0.000 0.313 142 I C -2.132 173.682 176.117 -0.505 0.000 1.129 142 I CA -1.882 59.203 61.300 -0.358 0.000 0.963 142 I CB 4.203 42.148 38.000 -0.092 0.000 1.273 142 I HN -0.088 8.004 8.210 -0.196 0.000 0.473 143 E N 0.605 120.630 120.200 -0.292 0.000 2.317 143 E HA 0.307 4.653 4.350 -0.241 -0.140 0.270 143 E C -1.387 175.135 176.600 -0.130 0.000 0.899 143 E CA -1.101 55.159 56.400 -0.234 0.000 0.814 143 E CB 2.696 32.257 29.700 -0.233 0.000 1.296 143 E HN 0.009 8.246 8.360 -0.205 0.000 0.404 144 T N 0.770 115.269 114.554 -0.091 0.000 2.905 144 T HA 0.850 5.346 4.350 -0.064 -0.184 0.283 144 T C -1.086 173.580 174.700 -0.056 0.000 1.031 144 T CA -2.577 59.490 62.100 -0.056 0.000 1.002 144 T CB 2.876 71.739 68.868 -0.008 0.000 1.200 144 T HN 0.031 8.105 8.240 -0.093 0.110 0.560 145 S N -0.427 115.246 115.700 -0.046 0.000 2.614 145 S HA 0.259 4.715 4.470 -0.025 0.000 0.259 145 S C -1.088 173.494 174.600 -0.029 0.000 1.118 145 S CA 0.071 58.245 58.200 -0.043 0.000 1.065 145 S CB 2.018 65.173 63.200 -0.076 0.000 1.121 145 S HN -0.086 8.197 8.310 -0.044 0.000 0.458 146 A N 5.485 128.330 122.820 0.043 0.000 2.216 146 A HA -0.082 4.351 4.320 0.059 -0.078 0.214 146 A C 0.371 177.990 177.584 0.059 0.000 1.160 146 A CA 2.023 54.131 52.037 0.118 0.000 0.725 146 A CB -0.008 19.132 19.000 0.233 0.000 0.784 146 A HN 0.428 8.619 8.150 0.068 0.000 0.472 147 K N -3.470 116.791 120.400 -0.231 0.000 2.476 147 K HA -0.031 3.129 4.320 -1.934 0.000 0.196 147 K C -0.110 176.188 176.600 -0.503 0.000 1.025 147 K CA 0.659 56.393 56.287 -0.923 0.000 1.138 147 K CB 0.140 32.132 32.500 -0.847 0.000 0.860 147 K HN -0.149 7.965 8.250 -0.118 0.066 0.515 148 T N -1.420 112.980 114.554 -0.256 0.000 4.598 148 T HA -0.008 4.238 4.350 -0.174 0.000 0.324 148 T C -1.209 173.424 174.700 -0.110 0.000 0.878 148 T CA 0.567 62.563 62.100 -0.173 0.000 0.795 148 T CB 0.306 69.078 68.868 -0.160 0.000 0.981 148 T HN -0.636 7.405 8.240 -0.183 0.089 0.512 149 R N -2.037 118.410 120.500 -0.089 0.000 3.610 149 R HA -0.497 3.799 4.340 -0.074 0.000 0.274 149 R C -1.700 174.550 176.300 -0.085 0.000 1.123 149 R CA 1.840 57.893 56.100 -0.078 0.000 0.747 149 R CB -2.364 27.894 30.300 -0.071 0.000 1.149 149 R HN -0.288 8.142 8.270 -0.085 -0.211 0.471 150 Q N 0.142 119.891 119.800 -0.084 0.000 2.340 150 Q HA 0.061 4.350 4.340 -0.085 0.000 0.259 150 Q C 0.035 175.988 176.000 -0.078 0.000 0.964 150 Q CA -0.379 55.374 55.803 -0.083 0.000 0.900 150 Q CB 1.037 29.725 28.738 -0.083 0.000 1.228 150 Q HN -0.954 7.242 8.270 -0.086 0.023 0.449 151 G N 4.720 113.470 108.800 -0.082 0.000 2.284 151 G HA2 -0.376 3.538 3.960 -0.078 0.000 0.230 151 G HA3 -0.376 3.720 3.960 -0.066 -0.176 0.230 151 G C 0.206 175.079 174.900 -0.046 0.000 1.021 151 G CA 1.286 46.344 45.100 -0.070 0.000 0.619 151 G HN 0.592 8.827 8.290 -0.093 0.000 0.510 152 V N 0.917 120.797 119.914 -0.056 0.000 2.453 152 V HA -0.569 3.555 4.120 0.008 0.000 0.252 152 V C 1.318 177.391 176.094 -0.036 0.000 1.068 152 V CA 3.953 66.221 62.300 -0.053 0.000 1.070 152 V CB -0.695 31.050 31.823 -0.130 0.000 0.664 152 V HN 0.319 8.370 8.190 -0.070 0.097 0.461 153 E N -1.211 118.925 120.200 -0.106 0.000 2.072 153 E HA -0.306 3.990 4.350 -0.090 0.000 0.190 153 E C 2.139 178.623 176.600 -0.194 0.000 0.982 153 E CA 3.442 59.703 56.400 -0.231 0.000 0.803 153 E CB -0.660 28.770 29.700 -0.449 0.000 0.755 153 E HN 0.218 8.479 8.360 -0.126 0.023 0.453 154 D N -2.177 118.151 120.400 -0.120 0.000 2.264 154 D HA -0.249 4.360 4.640 -0.052 0.000 0.208 154 D C 0.382 176.751 176.300 0.115 0.000 0.966 154 D CA 2.921 56.906 54.000 -0.025 0.000 0.864 154 D CB 0.041 40.816 40.800 -0.042 0.000 0.933 154 D HN -0.731 7.484 8.370 -0.123 0.080 0.499 155 A N -2.066 120.858 122.820 0.174 0.000 1.844 155 A HA -0.120 4.301 4.320 0.167 0.000 0.212 155 A C 2.034 179.825 177.584 0.344 0.000 1.221 155 A CA 2.582 54.766 52.037 0.245 0.000 0.607 155 A CB -0.169 19.006 19.000 0.291 0.000 0.878 155 A HN -0.507 7.590 8.150 0.139 0.136 0.451 156 F N -2.499 117.550 119.950 0.165 0.000 2.250 156 F HA -0.333 4.265 4.527 0.118 0.000 0.301 156 F C 2.156 178.087 175.800 0.219 0.000 1.077 156 F CA 3.252 61.360 58.000 0.181 0.000 1.348 156 F CB -0.487 38.630 39.000 0.195 0.000 1.040 156 F HN -0.668 8.111 8.300 0.798 0.000 0.509 157 Y N -2.624 117.798 120.300 0.203 0.000 2.153 157 Y HA -0.440 4.181 4.550 0.118 0.000 0.289 157 Y C 2.046 177.985 175.900 0.066 0.000 1.127 157 Y CA 2.858 61.026 58.100 0.114 0.000 1.131 157 Y CB -0.554 37.959 38.460 0.089 0.000 0.995 157 Y HN -0.303 8.364 8.280 0.700 0.032 0.505 158 T N 1.798 116.496 114.554 0.239 0.000 2.929 158 T HA -0.301 4.119 4.350 0.118 0.000 0.271 158 T C 1.686 176.426 174.700 0.067 0.000 1.085 158 T CA 3.833 66.010 62.100 0.129 0.000 1.125 158 T CB -0.546 68.392 68.868 0.116 0.000 0.874 158 T HN -0.610 7.798 8.240 0.280 0.000 0.494 159 L N 0.943 122.194 121.223 0.047 0.000 2.068 159 L HA -0.235 4.094 4.340 -0.017 0.000 0.204 159 L C 1.071 177.891 176.870 -0.084 0.000 1.076 159 L CA 3.802 58.623 54.840 -0.032 0.000 0.753 159 L CB -0.248 41.747 42.059 -0.106 0.000 0.910 159 L HN -0.451 7.694 8.230 0.093 0.141 0.439 160 V N -1.191 118.674 119.914 -0.082 0.000 2.626 160 V HA -0.459 3.497 4.120 -0.273 0.000 0.252 160 V C 2.304 178.295 176.094 -0.171 0.000 1.067 160 V CA 3.302 65.504 62.300 -0.164 0.000 1.081 160 V CB -0.681 31.091 31.823 -0.086 0.000 0.686 160 V HN -0.702 7.469 8.190 -0.031 0.000 0.468 161 R N -0.068 120.387 120.500 -0.076 0.000 2.075 161 R HA -0.293 4.013 4.340 -0.057 0.000 0.226 161 R C 1.982 178.252 176.300 -0.049 0.000 1.114 161 R CA 3.735 59.808 56.100 -0.045 0.000 0.972 161 R CB -0.093 30.217 30.300 0.016 0.000 0.869 161 R HN -0.370 7.851 8.270 -0.033 0.029 0.437 162 E N -0.473 119.705 120.200 -0.036 0.000 2.077 162 E HA -0.268 4.086 4.350 0.008 0.000 0.193 162 E C 2.247 178.814 176.600 -0.056 0.000 0.989 162 E CA 3.038 59.428 56.400 -0.018 0.000 0.800 162 E CB -0.400 29.303 29.700 0.004 0.000 0.746 162 E HN -0.716 7.629 8.360 -0.026 0.000 0.452 163 I N -2.497 117.987 120.570 -0.144 0.000 2.361 163 I HA -0.407 3.639 4.170 -0.206 0.000 0.251 163 I C 1.308 177.302 176.117 -0.206 0.000 1.133 163 I CA 3.455 64.617 61.300 -0.230 0.000 1.413 163 I CB -0.086 37.683 38.000 -0.384 0.000 1.073 163 I HN -0.547 7.571 8.210 -0.154 0.000 0.424 164 R N -2.696 117.673 120.500 -0.218 0.000 2.105 164 R HA -0.333 3.898 4.340 -0.181 0.000 0.239 164 R C 1.629 177.909 176.300 -0.033 0.000 1.135 164 R CA 2.497 58.513 56.100 -0.141 0.000 0.967 164 R CB 0.158 30.397 30.300 -0.102 0.000 0.861 164 R HN -0.534 7.494 8.270 -0.227 0.106 0.442 165 Q N -2.885 116.914 119.800 -0.002 0.000 1.994 165 Q HA -0.162 4.194 4.340 0.026 0.000 0.197 165 Q C 0.191 176.257 176.000 0.109 0.000 0.981 165 Q CA 0.485 56.311 55.803 0.038 0.000 0.838 165 Q CB 1.105 29.861 28.738 0.031 0.000 0.904 165 Q HN -0.558 7.692 8.270 -0.018 0.009 0.460 166 H N 0.000 119.054 119.070 -0.026 0.000 2.539 166 H HA 0.000 4.549 4.556 -0.011 0.000 0.296 166 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 166 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 166 H HN 0.000 8.354 8.280 0.123 0.000 0.496