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 2v9h_3_A DATA FIRST_RESID 21 DATA SEQUENCE AEGFVVKDIH FEGLQRVAVG AALLSMPVRT GDTVNDEDIS NTIRALFATG DATA SEQUENCE NFEDVRVLRD GDTLLVQVKE RPTIASITFS GNKSVKDDML KQNLEASGVR DATA SEQUENCE VGESLDRTTI ADIEKGLEDF YYSVGKYSAS VKAVVTPLPR NRVDLKLVFQ DATA SEQUENCE EGVS 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 21 A HA 0.000 4.324 4.320 0.006 0.000 0.244 21 A C 0.000 177.674 177.584 0.151 0.000 1.274 21 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 21 A CB 0.000 18.973 19.000 -0.044 0.000 0.831 22 E N 0.077 120.378 120.200 0.168 0.000 2.158 22 E HA 0.043 4.582 4.350 0.315 0.000 0.271 22 E C -0.252 176.449 176.600 0.168 0.000 0.911 22 E CA -1.198 55.324 56.400 0.202 0.000 0.767 22 E CB 1.020 30.782 29.700 0.104 0.000 1.120 22 E HN -0.061 8.361 8.360 0.103 0.000 0.405 23 G N 3.596 112.477 108.800 0.135 0.000 2.325 23 G HA2 -0.375 3.614 3.960 0.049 0.000 0.248 23 G HA3 -0.375 3.634 3.960 -0.042 -0.075 0.248 23 G C -1.511 173.450 174.900 0.102 0.000 1.108 23 G CA 0.088 45.215 45.100 0.045 0.000 0.881 23 G HN 0.351 8.634 8.290 0.112 0.074 0.494 24 F N -3.717 116.231 119.950 -0.003 0.000 2.507 24 F HA 0.441 4.966 4.527 -0.003 0.000 0.327 24 F C -1.654 174.145 175.800 -0.002 0.000 1.068 24 F CA -2.826 55.171 58.000 -0.004 0.000 0.965 24 F CB 1.753 40.749 39.000 -0.007 0.000 1.192 24 F HN -0.763 7.467 8.300 -0.118 0.000 0.476 25 V N 2.247 122.207 119.914 0.076 0.000 2.427 25 V HA 0.029 4.285 4.120 -0.116 -0.205 0.268 25 V C 0.325 176.457 176.094 0.064 0.000 1.046 25 V CA -0.842 61.452 62.300 -0.009 0.000 0.970 25 V CB -0.137 31.704 31.823 0.030 0.000 1.001 25 V HN 0.252 8.546 8.190 0.174 0.000 0.476 26 V N 6.333 126.207 119.914 -0.066 0.000 2.409 26 V HA -0.090 4.371 4.120 0.222 -0.208 0.270 26 V C 0.309 176.445 176.094 0.069 0.000 1.019 26 V CA -0.131 62.196 62.300 0.046 0.000 1.066 26 V CB -1.144 30.657 31.823 -0.037 0.000 1.021 26 V HN -0.139 7.941 8.190 -0.184 0.000 0.476 27 K N 8.300 128.766 120.400 0.110 0.000 2.305 27 K HA 0.019 4.375 4.320 0.061 0.000 0.199 27 K C -0.550 176.095 176.600 0.075 0.000 1.047 27 K CA 1.466 57.799 56.287 0.078 0.000 0.976 27 K CB 0.812 33.357 32.500 0.075 0.000 0.765 27 K HN 0.081 8.429 8.250 0.164 0.000 0.474 28 D N -3.754 116.700 120.400 0.090 0.000 2.886 28 D HA 0.164 4.861 4.640 0.095 0.000 0.216 28 D C -2.534 173.823 176.300 0.096 0.000 1.256 28 D CA -0.050 54.012 54.000 0.103 0.000 0.844 28 D CB 3.302 44.178 40.800 0.125 0.000 1.669 28 D HN -0.742 7.649 8.370 0.104 0.041 0.513 29 I N 2.195 122.814 120.570 0.082 0.000 2.389 29 I HA 0.288 4.581 4.170 -0.042 -0.149 0.288 29 I C -1.334 174.769 176.117 -0.023 0.000 0.999 29 I CA -0.934 60.356 61.300 -0.017 0.000 1.129 29 I CB 1.671 39.642 38.000 -0.048 0.000 1.288 29 I HN 0.152 8.420 8.210 0.096 0.000 0.444 30 H N 7.678 126.626 119.070 -0.203 0.000 2.481 30 H HA 0.344 4.916 4.556 0.025 0.000 0.333 30 H C -1.864 173.309 175.328 -0.258 0.000 1.066 30 H CA -1.265 54.715 56.048 -0.113 0.000 1.209 30 H CB 2.860 32.587 29.762 -0.059 0.000 1.445 30 H HN 0.635 8.879 8.280 -0.060 0.000 0.488 31 F N 4.682 124.612 119.950 -0.033 0.000 2.404 31 F HA 0.306 4.974 4.527 -0.024 -0.156 0.354 31 F C 0.056 175.850 175.800 -0.011 0.000 1.122 31 F CA -0.102 57.879 58.000 -0.032 0.000 1.080 31 F CB 1.422 40.388 39.000 -0.057 0.000 1.131 31 F HN 0.705 9.085 8.300 0.134 0.000 0.471 32 E N 3.233 123.505 120.200 0.120 0.000 2.539 32 E HA 0.216 4.626 4.350 0.101 0.000 0.215 32 E C -0.233 176.399 176.600 0.053 0.000 0.965 32 E CA -0.239 56.210 56.400 0.082 0.000 1.019 32 E CB 2.093 31.824 29.700 0.050 0.000 1.059 32 E HN 0.508 8.908 8.360 0.067 0.000 0.496 33 G N -1.583 107.243 108.800 0.044 0.000 2.921 33 G HA2 0.132 4.309 3.960 -0.041 0.000 0.213 33 G HA3 0.132 4.100 3.960 0.013 0.000 0.213 33 G C -2.151 172.773 174.900 0.041 0.000 1.143 33 G CA 0.148 45.254 45.100 0.010 0.000 0.764 33 G HN -0.659 7.672 8.290 0.069 0.000 0.542 34 L N -6.301 114.967 121.223 0.074 0.000 2.386 34 L HA 0.434 4.834 4.340 0.100 0.000 0.271 34 L C -1.234 175.668 176.870 0.053 0.000 0.993 34 L CA -1.157 53.735 54.840 0.086 0.000 0.819 34 L CB 1.402 43.530 42.059 0.116 0.000 1.294 34 L HN -0.675 7.618 8.230 0.105 0.000 0.414 35 Q N 1.296 121.119 119.800 0.038 0.000 2.477 35 Q HA 0.030 4.379 4.340 0.014 0.000 0.252 35 Q C 1.436 177.435 176.000 -0.001 0.000 0.869 35 Q CA 1.406 57.219 55.803 0.017 0.000 0.969 35 Q CB 0.885 29.634 28.738 0.019 0.000 1.144 35 Q HN 0.344 8.643 8.270 0.048 0.000 0.577 36 R N -0.951 119.551 120.500 0.003 0.000 2.075 36 R HA -0.106 4.225 4.340 -0.016 0.000 0.226 36 R C -0.495 175.788 176.300 -0.029 0.000 1.114 36 R CA 0.528 56.620 56.100 -0.012 0.000 0.972 36 R CB 0.246 30.540 30.300 -0.010 0.000 0.869 36 R HN -0.006 8.275 8.270 0.019 0.000 0.437 37 V N -0.957 118.945 119.914 -0.020 0.000 2.740 37 V HA -0.104 3.979 4.120 -0.061 0.000 0.303 37 V C -0.608 175.412 176.094 -0.124 0.000 1.054 37 V CA 0.289 62.557 62.300 -0.052 0.000 1.106 37 V CB 0.634 32.471 31.823 0.023 0.000 0.957 37 V HN -0.524 7.675 8.190 0.015 0.000 0.486 38 A N 4.908 127.635 122.820 -0.155 0.000 2.282 38 A HA 0.237 4.460 4.320 -0.163 0.000 0.319 38 A C 0.831 178.218 177.584 -0.329 0.000 1.121 38 A CA -1.354 50.573 52.037 -0.184 0.000 0.836 38 A CB 2.125 21.058 19.000 -0.113 0.000 1.146 38 A HN -0.315 7.758 8.150 -0.130 0.000 0.494 39 V N 0.584 120.318 119.914 -0.299 0.000 2.324 39 V HA -0.430 3.186 4.120 -0.839 0.000 0.250 39 V C 1.529 177.506 176.094 -0.196 0.000 1.060 39 V CA 3.709 65.811 62.300 -0.330 0.000 1.042 39 V CB -0.863 30.948 31.823 -0.021 0.000 0.650 39 V HN 0.468 8.546 8.190 -0.186 0.000 0.450 40 G N -0.438 108.298 108.800 -0.107 0.000 2.403 40 G HA2 -0.193 3.745 3.960 -0.037 0.000 0.216 40 G HA3 -0.193 3.760 3.960 -0.011 0.000 0.216 40 G C 1.322 176.183 174.900 -0.065 0.000 1.154 40 G CA 1.628 46.698 45.100 -0.051 0.000 0.784 40 G HN 0.178 8.407 8.290 -0.101 0.000 0.538 41 A N 1.716 124.475 122.820 -0.101 0.000 1.930 41 A HA -0.061 4.228 4.320 -0.051 0.000 0.217 41 A C 1.496 179.031 177.584 -0.080 0.000 1.175 41 A CA 2.356 54.345 52.037 -0.081 0.000 0.627 41 A CB -0.714 18.235 19.000 -0.085 0.000 0.815 41 A HN -0.126 7.950 8.150 -0.123 0.000 0.443 42 A N -2.068 120.645 122.820 -0.179 0.000 1.929 42 A HA -0.098 4.222 4.320 0.000 0.000 0.216 42 A C 2.451 180.048 177.584 0.021 0.000 1.176 42 A CA 2.041 53.988 52.037 -0.150 0.000 0.628 42 A CB -0.166 18.462 19.000 -0.619 0.000 0.816 42 A HN 0.074 7.950 8.150 -0.285 0.103 0.444 43 L N -0.941 120.300 121.223 0.030 0.000 2.127 43 L HA -0.296 4.177 4.340 0.221 0.000 0.211 43 L C 2.733 179.649 176.870 0.078 0.000 1.089 43 L CA 2.498 57.414 54.840 0.127 0.000 0.757 43 L CB -0.082 42.043 42.059 0.109 0.000 0.899 43 L HN -0.304 7.878 8.230 -0.081 0.000 0.434 44 L N -5.362 115.885 121.223 0.040 0.000 2.362 44 L HA -0.189 4.169 4.340 0.032 0.000 0.219 44 L C 0.751 177.649 176.870 0.046 0.000 1.134 44 L CA 1.644 56.504 54.840 0.032 0.000 0.807 44 L CB -0.102 41.964 42.059 0.011 0.000 0.927 44 L HN -0.666 7.445 8.230 0.016 0.129 0.447 45 S N -3.819 111.923 115.700 0.070 0.000 2.548 45 S HA -0.024 4.488 4.470 0.070 0.000 0.215 45 S C -0.175 174.489 174.600 0.107 0.000 0.976 45 S CA 0.407 58.663 58.200 0.092 0.000 0.908 45 S CB 0.812 64.090 63.200 0.129 0.000 0.781 45 S HN -0.614 7.581 8.310 0.075 0.159 0.519 46 M N 2.396 122.059 119.600 0.107 0.000 2.277 46 M HA 0.150 4.689 4.480 0.099 0.000 0.350 46 M C -2.248 174.089 176.300 0.061 0.000 1.180 46 M CA -1.372 53.985 55.300 0.095 0.000 1.103 46 M CB 0.417 33.086 32.600 0.113 0.000 1.577 46 M HN -0.833 7.324 8.290 0.106 0.196 0.459 47 P HA -0.048 4.390 4.420 0.029 0.000 0.217 47 P C -1.046 176.264 177.300 0.016 0.000 1.150 47 P CA 0.903 64.019 63.100 0.028 0.000 0.832 47 P CB 0.109 31.822 31.700 0.022 0.000 0.787 48 V N -4.147 115.773 119.914 0.009 0.000 2.960 48 V HA 0.306 4.423 4.120 -0.005 0.000 0.315 48 V C -1.227 174.868 176.094 0.003 0.000 1.087 48 V CA -2.155 60.141 62.300 -0.007 0.000 0.982 48 V CB 2.739 34.540 31.823 -0.038 0.000 1.039 48 V HN -0.299 7.879 8.190 0.014 0.020 0.437 49 R N -0.328 120.171 120.500 -0.001 0.000 2.875 49 R HA 0.210 4.570 4.340 0.033 0.000 0.251 49 R C -0.527 175.771 176.300 -0.003 0.000 1.123 49 R CA -2.123 53.985 56.100 0.014 0.000 1.064 49 R CB 1.849 32.162 30.300 0.020 0.000 1.205 49 R HN 0.107 8.371 8.270 -0.010 0.000 0.503 50 T N -0.328 114.235 114.554 0.016 0.000 2.916 50 T HA -0.350 4.052 4.350 -0.008 -0.057 0.303 50 T C 1.149 175.853 174.700 0.006 0.000 1.025 50 T CA 2.032 64.139 62.100 0.011 0.000 1.142 50 T CB 0.059 68.949 68.868 0.037 0.000 0.947 50 T HN -0.111 8.151 8.240 0.036 0.000 0.544 51 G N 8.264 117.063 108.800 -0.002 0.000 2.218 51 G HA2 -0.381 3.582 3.960 0.004 0.000 0.216 51 G HA3 -0.381 3.584 3.960 0.008 0.000 0.216 51 G C -1.453 173.437 174.900 -0.016 0.000 0.994 51 G CA -0.356 44.743 45.100 -0.001 0.000 0.637 51 G HN 0.416 8.702 8.290 -0.006 0.000 0.505 52 D N 1.266 121.644 120.400 -0.036 0.000 2.272 52 D HA 0.325 4.943 4.640 -0.037 0.000 0.247 52 D C -0.908 175.334 176.300 -0.098 0.000 0.990 52 D CA -1.523 52.446 54.000 -0.051 0.000 0.931 52 D CB 2.288 43.061 40.800 -0.045 0.000 1.195 52 D HN -0.577 7.688 8.370 -0.039 0.081 0.477 53 T N 1.042 115.539 114.554 -0.094 0.000 2.884 53 T HA 0.130 4.462 4.350 -0.178 -0.090 0.298 53 T C -0.317 174.268 174.700 -0.192 0.000 0.998 53 T CA 0.022 62.039 62.100 -0.139 0.000 1.124 53 T CB 0.176 69.000 68.868 -0.074 0.000 0.931 53 T HN 0.168 8.370 8.240 -0.064 0.000 0.531 54 V N 0.726 120.434 119.914 -0.344 0.000 2.531 54 V HA 0.271 4.388 4.120 -0.196 -0.115 0.301 54 V C -1.774 174.155 176.094 -0.275 0.000 1.034 54 V CA -2.013 60.090 62.300 -0.329 0.000 0.865 54 V CB 2.343 33.911 31.823 -0.424 0.000 0.995 54 V HN 0.569 8.366 8.190 -0.485 0.103 0.424 55 N N 5.723 124.353 118.700 -0.117 0.000 2.538 55 N HA 0.247 5.087 4.740 0.003 -0.098 0.292 55 N C -0.057 175.456 175.510 0.005 0.000 1.262 55 N CA -0.482 52.550 53.050 -0.029 0.000 0.976 55 N CB 2.577 41.057 38.487 -0.011 0.000 1.161 55 N HN 0.444 9.162 8.380 -0.100 -0.398 0.598 56 D N -1.017 119.407 120.400 0.040 0.000 2.219 56 D HA -0.354 4.327 4.640 0.068 0.000 0.205 56 D C 1.692 178.007 176.300 0.025 0.000 0.970 56 D CA 3.646 57.674 54.000 0.047 0.000 0.851 56 D CB -0.629 40.199 40.800 0.046 0.000 0.943 56 D HN 0.359 8.755 8.370 0.042 0.000 0.488 57 E N -0.739 119.469 120.200 0.013 0.000 2.152 57 E HA -0.236 4.120 4.350 0.011 0.000 0.192 57 E C 1.192 177.794 176.600 0.003 0.000 0.983 57 E CA 3.136 59.540 56.400 0.007 0.000 0.818 57 E CB 0.014 29.716 29.700 0.003 0.000 0.758 57 E HN 0.151 8.497 8.360 0.011 0.021 0.467 58 D N -0.165 120.229 120.400 -0.009 0.000 2.224 58 D HA -0.185 4.450 4.640 -0.009 0.000 0.205 58 D C 2.300 178.594 176.300 -0.009 0.000 0.965 58 D CA 3.139 57.127 54.000 -0.019 0.000 0.852 58 D CB -0.417 40.351 40.800 -0.054 0.000 0.947 58 D HN 0.022 8.264 8.370 -0.014 0.120 0.494 59 I N 0.643 121.214 120.570 0.002 0.000 2.179 59 I HA -0.474 3.704 4.170 0.013 0.000 0.242 59 I C 1.482 177.618 176.117 0.031 0.000 1.088 59 I CA 3.782 65.095 61.300 0.022 0.000 1.357 59 I CB 0.178 38.208 38.000 0.050 0.000 1.051 59 I HN -0.176 7.950 8.210 0.002 0.085 0.409 60 S N 0.219 115.936 115.700 0.029 0.000 2.383 60 S HA -0.442 4.053 4.470 0.042 0.000 0.227 60 S C 1.618 176.241 174.600 0.038 0.000 1.026 60 S CA 3.975 62.195 58.200 0.033 0.000 0.981 60 S CB -0.381 62.831 63.200 0.019 0.000 0.818 60 S HN -0.265 8.060 8.310 0.025 0.000 0.472 61 N N 1.271 119.989 118.700 0.030 0.000 2.084 61 N HA -0.257 4.503 4.740 0.034 0.000 0.190 61 N C 1.996 177.539 175.510 0.055 0.000 1.030 61 N CA 3.161 56.231 53.050 0.034 0.000 0.849 61 N CB -0.115 38.384 38.487 0.020 0.000 1.012 61 N HN 0.183 8.390 8.380 0.021 0.186 0.423 62 T N 2.994 117.578 114.554 0.049 0.000 2.684 62 T HA -0.279 4.114 4.350 0.071 0.000 0.267 62 T C 1.893 176.651 174.700 0.097 0.000 1.036 62 T CA 4.756 66.894 62.100 0.064 0.000 1.148 62 T CB -0.402 68.488 68.868 0.036 0.000 0.863 62 T HN 0.076 8.221 8.240 0.032 0.114 0.436 63 I N 1.398 122.029 120.570 0.101 0.000 2.127 63 I HA -0.572 3.686 4.170 0.146 0.000 0.241 63 I C 1.834 178.120 176.117 0.282 0.000 1.075 63 I CA 4.366 65.768 61.300 0.171 0.000 1.334 63 I CB -0.225 37.870 38.000 0.158 0.000 1.040 63 I HN -0.173 8.082 8.210 0.075 0.000 0.405 64 R N -1.979 118.631 120.500 0.184 0.000 2.115 64 R HA -0.302 4.153 4.340 0.191 0.000 0.230 64 R C 2.385 178.803 176.300 0.197 0.000 1.111 64 R CA 3.329 59.527 56.100 0.164 0.000 0.976 64 R CB -0.344 29.987 30.300 0.052 0.000 0.870 64 R HN 0.103 8.445 8.270 0.119 0.000 0.445 65 A N 0.269 123.183 122.820 0.157 0.000 1.873 65 A HA -0.152 4.241 4.320 0.121 0.000 0.215 65 A C 1.636 179.334 177.584 0.190 0.000 1.186 65 A CA 2.849 54.971 52.037 0.142 0.000 0.616 65 A CB -0.692 18.372 19.000 0.107 0.000 0.823 65 A HN -0.025 8.206 8.150 0.133 0.000 0.442 66 L N -3.447 117.910 121.223 0.224 0.000 2.141 66 L HA -0.356 4.189 4.340 0.342 0.000 0.209 66 L C 2.409 179.483 176.870 0.339 0.000 1.094 66 L CA 2.522 57.547 54.840 0.308 0.000 0.763 66 L CB -0.091 42.098 42.059 0.217 0.000 0.908 66 L HN -0.315 8.032 8.230 0.195 0.000 0.437 67 F N 0.579 120.635 119.950 0.177 0.000 2.134 67 F HA -0.351 4.293 4.527 0.194 0.000 0.299 67 F C 2.203 178.070 175.800 0.111 0.000 1.097 67 F CA 3.662 61.751 58.000 0.148 0.000 1.264 67 F CB 0.117 39.170 39.000 0.088 0.000 1.001 67 F HN -0.071 8.380 8.300 0.409 0.094 0.479 68 A N -4.127 118.872 122.820 0.298 0.000 2.168 68 A HA -0.128 4.297 4.320 0.174 0.000 0.215 68 A C 0.743 178.392 177.584 0.107 0.000 1.152 68 A CA 2.276 54.417 52.037 0.173 0.000 0.716 68 A CB -0.833 18.242 19.000 0.124 0.000 0.794 68 A HN -0.221 8.018 8.150 0.299 0.090 0.465 69 T N -4.608 110.005 114.554 0.098 0.000 3.023 69 T HA -0.178 4.179 4.350 0.011 0.000 0.266 69 T C 1.435 176.096 174.700 -0.065 0.000 1.093 69 T CA 0.471 62.575 62.100 0.007 0.000 1.129 69 T CB 0.275 69.131 68.868 -0.020 0.000 0.899 69 T HN -0.758 7.389 8.240 0.158 0.187 0.491 70 G N 2.205 110.976 108.800 -0.048 0.000 2.153 70 G HA2 -0.412 3.693 3.960 -0.051 0.000 0.252 70 G HA3 -0.412 3.532 3.960 -0.025 0.000 0.252 70 G C 0.041 174.820 174.900 -0.202 0.000 0.994 70 G CA 0.573 45.627 45.100 -0.076 0.000 0.698 70 G HN -0.402 7.872 8.290 0.022 0.029 0.521 71 N N -1.270 117.168 118.700 -0.437 0.000 2.368 71 N HA 0.001 4.481 4.740 -0.434 0.000 0.176 71 N C -1.303 173.778 175.510 -0.714 0.000 1.021 71 N CA 2.547 55.164 53.050 -0.720 0.000 0.888 71 N CB 1.695 39.472 38.487 -1.184 0.000 0.995 71 N HN -0.626 7.434 8.380 -0.445 0.054 0.437 72 F N -6.450 113.451 119.950 -0.082 0.000 2.620 72 F HA 0.218 4.694 4.527 -0.084 0.000 0.320 72 F C -0.231 175.460 175.800 -0.182 0.000 1.069 72 F CA -1.642 56.289 58.000 -0.116 0.000 0.953 72 F CB 2.162 41.088 39.000 -0.124 0.000 1.322 72 F HN -0.926 7.060 8.300 -0.524 0.000 0.479 73 E N -0.930 119.287 120.200 0.027 0.000 2.276 73 E HA 0.065 4.391 4.350 -0.039 0.000 0.193 73 E C -0.625 175.810 176.600 -0.275 0.000 0.983 73 E CA 0.410 56.771 56.400 -0.064 0.000 0.861 73 E CB 1.549 31.252 29.700 0.005 0.000 0.817 73 E HN 0.478 8.883 8.360 0.074 0.000 0.485 74 D N -1.405 118.793 120.400 -0.338 0.000 2.934 74 D HA 0.208 4.263 4.640 -0.975 0.000 0.230 74 D C -2.400 173.622 176.300 -0.463 0.000 1.204 74 D CA -0.398 53.314 54.000 -0.479 0.000 0.873 74 D CB 2.990 43.742 40.800 -0.081 0.000 1.645 74 D HN -0.714 7.549 8.370 -0.179 0.000 0.502 75 V N 3.027 122.649 119.914 -0.486 0.000 2.407 75 V HA 0.311 4.385 4.120 -0.275 -0.119 0.291 75 V C -1.084 175.017 176.094 0.012 0.000 1.018 75 V CA -1.471 60.696 62.300 -0.221 0.000 0.842 75 V CB 0.948 32.668 31.823 -0.172 0.000 0.996 75 V HN 0.352 8.198 8.190 -0.574 0.000 0.426 76 R N 8.638 129.120 120.500 -0.030 0.000 2.439 76 R HA 0.410 4.780 4.340 0.052 0.000 0.310 76 R C -2.097 174.187 176.300 -0.028 0.000 0.955 76 R CA -1.634 54.471 56.100 0.008 0.000 0.853 76 R CB 2.879 33.186 30.300 0.012 0.000 1.171 76 R HN 0.753 8.970 8.270 -0.088 0.000 0.449 77 V N 1.214 121.121 119.914 -0.012 0.000 2.532 77 V HA 1.034 5.316 4.120 -0.066 -0.201 0.295 77 V C -1.107 174.981 176.094 -0.011 0.000 1.041 77 V CA -2.564 59.716 62.300 -0.032 0.000 0.926 77 V CB 1.740 33.544 31.823 -0.030 0.000 0.992 77 V HN 0.210 8.410 8.190 0.016 0.000 0.457 78 L N 5.051 126.262 121.223 -0.021 0.000 2.350 78 L HA 0.537 4.878 4.340 0.001 0.000 0.260 78 L C -1.460 175.406 176.870 -0.006 0.000 1.015 78 L CA -0.720 54.113 54.840 -0.012 0.000 0.821 78 L CB 4.825 46.868 42.059 -0.025 0.000 1.370 78 L HN 0.584 8.788 8.230 -0.043 0.000 0.416 79 R N -0.360 120.131 120.500 -0.015 0.000 2.437 79 R HA 0.677 5.188 4.340 0.003 -0.169 0.310 79 R C -0.940 175.292 176.300 -0.114 0.000 0.955 79 R CA -0.858 55.215 56.100 -0.045 0.000 0.851 79 R CB 1.462 31.717 30.300 -0.076 0.000 1.161 79 R HN 0.380 8.637 8.270 -0.023 0.000 0.446 80 D N 4.535 124.864 120.400 -0.119 0.000 2.464 80 D HA 0.160 4.722 4.640 -0.129 0.000 0.243 80 D C 0.350 176.554 176.300 -0.161 0.000 1.104 80 D CA -1.600 52.323 54.000 -0.127 0.000 0.883 80 D CB 1.092 41.834 40.800 -0.098 0.000 1.050 80 D HN 0.445 8.660 8.370 -0.084 0.104 0.524 81 G N 6.032 114.699 108.800 -0.222 0.000 2.601 81 G HA2 -0.521 3.344 3.960 -0.159 0.000 0.306 81 G HA3 -0.521 3.287 3.960 -0.253 0.000 0.306 81 G C -0.403 174.262 174.900 -0.390 0.000 1.172 81 G CA 2.065 47.017 45.100 -0.247 0.000 0.966 81 G HN 0.393 8.552 8.290 -0.219 0.000 0.542 82 D N 4.566 124.869 120.400 -0.161 0.000 2.402 82 D HA 0.187 4.835 4.640 0.014 0.000 0.216 82 D C -0.903 175.512 176.300 0.192 0.000 1.128 82 D CA -0.894 53.141 54.000 0.058 0.000 0.833 82 D CB 0.129 41.016 40.800 0.144 0.000 0.971 82 D HN 0.220 8.535 8.370 -0.093 0.000 0.503 83 T N 2.910 117.498 114.554 0.057 0.000 2.767 83 T HA 0.481 5.110 4.350 0.107 -0.215 0.284 83 T C -1.402 173.343 174.700 0.075 0.000 0.973 83 T CA 0.238 62.379 62.100 0.067 0.000 0.996 83 T CB 1.665 70.527 68.868 -0.010 0.000 0.927 83 T HN -0.203 7.811 8.240 -0.054 0.194 0.456 84 L N 8.039 129.310 121.223 0.080 0.000 2.262 84 L HA 0.564 5.097 4.340 0.065 -0.154 0.288 84 L C -2.191 174.627 176.870 -0.087 0.000 1.035 84 L CA -0.862 53.995 54.840 0.028 0.000 0.820 84 L CB 2.410 44.480 42.059 0.019 0.000 1.204 84 L HN 0.579 8.854 8.230 0.076 0.000 0.424 85 L N 8.562 129.737 121.223 -0.080 0.000 2.261 85 L HA 0.647 5.131 4.340 -0.117 -0.214 0.289 85 L C -1.789 174.982 176.870 -0.166 0.000 1.059 85 L CA -1.011 53.763 54.840 -0.110 0.000 0.816 85 L CB 1.815 43.837 42.059 -0.061 0.000 1.191 85 L HN 0.969 9.172 8.230 -0.045 0.000 0.431 86 V N 8.534 128.266 119.914 -0.304 0.000 2.318 86 V HA 0.201 4.205 4.120 -0.194 0.000 0.271 86 V C -1.376 174.629 176.094 -0.149 0.000 1.030 86 V CA -1.422 60.709 62.300 -0.282 0.000 0.844 86 V CB -0.675 30.847 31.823 -0.502 0.000 1.015 86 V HN 1.131 9.068 8.190 -0.422 0.000 0.460 87 Q N 9.030 128.763 119.800 -0.111 0.000 2.325 87 Q HA 0.528 4.920 4.340 -0.057 -0.087 0.262 87 Q C -2.094 173.825 176.000 -0.135 0.000 0.968 87 Q CA -1.506 54.247 55.803 -0.083 0.000 0.877 87 Q CB 2.301 31.008 28.738 -0.051 0.000 1.253 87 Q HN 0.463 8.669 8.270 -0.106 0.000 0.448 88 V N -0.342 119.472 119.914 -0.167 0.000 2.769 88 V HA 0.953 5.098 4.120 -0.257 -0.179 0.312 88 V C -1.468 174.561 176.094 -0.109 0.000 1.061 88 V CA -3.875 58.269 62.300 -0.259 0.000 0.931 88 V CB 2.700 34.120 31.823 -0.671 0.000 1.010 88 V HN 0.295 8.494 8.190 -0.114 -0.078 0.433 89 K N 3.902 124.254 120.400 -0.079 0.000 2.138 89 K HA 0.261 4.577 4.320 -0.006 0.000 0.263 89 K C -0.686 175.938 176.600 0.040 0.000 0.965 89 K CA -0.866 55.411 56.287 -0.015 0.000 0.868 89 K CB 1.914 34.400 32.500 -0.024 0.000 1.083 89 K HN 0.546 8.605 8.250 -0.134 0.111 0.443 90 E N 1.832 122.058 120.200 0.043 0.000 9.140 90 E HA -0.316 4.055 4.350 0.034 0.000 0.500 90 E C -1.193 175.455 176.600 0.079 0.000 1.410 90 E CA 1.212 57.642 56.400 0.050 0.000 2.471 90 E CB -0.578 29.145 29.700 0.038 0.000 1.023 90 E HN 0.580 8.957 8.360 0.029 0.000 0.270 91 R N -2.393 118.134 120.500 0.045 0.000 3.730 91 R HA 0.295 4.668 4.340 0.055 0.000 0.089 91 R C -2.851 173.446 176.300 -0.005 0.000 0.744 91 R CA 1.047 57.168 56.100 0.034 0.000 1.870 91 R CB 1.355 31.676 30.300 0.035 0.000 1.596 91 R HN 0.292 8.578 8.270 0.026 0.000 0.447 92 P HA 0.171 4.807 4.420 -0.022 -0.229 0.271 92 P C -1.030 176.254 177.300 -0.027 0.000 1.216 92 P CA -0.481 62.609 63.100 -0.017 0.000 0.776 92 P CB 0.612 32.306 31.700 -0.011 0.000 0.881 93 T N 3.646 118.179 114.554 -0.035 0.000 2.882 93 T HA 0.211 4.633 4.350 -0.042 -0.097 0.287 93 T C -0.362 174.320 174.700 -0.030 0.000 0.992 93 T CA -0.027 62.049 62.100 -0.040 0.000 1.076 93 T CB 1.485 70.323 68.868 -0.051 0.000 0.961 93 T HN 0.130 8.349 8.240 -0.035 0.000 0.490 94 I N 5.593 126.148 120.570 -0.025 0.000 2.505 94 I HA -0.254 4.038 4.170 -0.023 -0.136 0.287 94 I C -0.547 175.553 176.117 -0.029 0.000 1.104 94 I CA 1.416 62.702 61.300 -0.023 0.000 1.387 94 I CB -0.195 37.797 38.000 -0.013 0.000 1.404 94 I HN 0.635 8.830 8.210 -0.025 0.000 0.528 95 A N 9.422 132.222 122.820 -0.033 0.000 1.942 95 A HA 0.268 4.569 4.320 -0.033 0.000 0.209 95 A C -0.606 176.952 177.584 -0.043 0.000 1.214 95 A CA 0.752 52.767 52.037 -0.035 0.000 0.686 95 A CB 1.131 20.111 19.000 -0.034 0.000 0.871 95 A HN 0.674 8.804 8.150 -0.034 0.000 0.460 96 S N -3.014 112.653 115.700 -0.056 0.000 2.546 96 S HA 0.327 4.750 4.470 -0.079 0.000 0.274 96 S C -2.131 172.399 174.600 -0.117 0.000 1.121 96 S CA -1.030 57.120 58.200 -0.083 0.000 0.887 96 S CB 2.704 65.854 63.200 -0.084 0.000 1.094 96 S HN -0.637 7.642 8.310 -0.052 0.000 0.474 97 I N 1.994 122.451 120.570 -0.189 0.000 2.389 97 I HA 0.474 4.689 4.170 -0.208 -0.170 0.288 97 I C -0.397 175.350 176.117 -0.617 0.000 0.999 97 I CA -1.231 59.883 61.300 -0.310 0.000 1.129 97 I CB 1.952 39.807 38.000 -0.242 0.000 1.288 97 I HN 0.269 8.368 8.210 -0.185 0.000 0.444 98 T N 5.274 119.523 114.554 -0.508 0.000 2.823 98 T HA 0.422 4.450 4.350 -0.537 0.000 0.279 98 T C -1.050 173.415 174.700 -0.391 0.000 0.998 98 T CA -1.979 59.844 62.100 -0.461 0.000 0.994 98 T CB 1.770 70.529 68.868 -0.181 0.000 0.960 98 T HN 0.798 8.737 8.240 -0.312 0.114 0.448 99 F N 4.581 124.566 119.950 0.057 0.000 2.458 99 F HA 0.380 5.080 4.527 0.092 -0.118 0.336 99 F C -0.155 175.700 175.800 0.091 0.000 1.114 99 F CA -1.236 56.819 58.000 0.091 0.000 0.987 99 F CB 3.242 42.313 39.000 0.119 0.000 1.130 99 F HN 0.232 8.401 8.300 -0.217 0.000 0.458 100 S N 1.962 117.844 115.700 0.304 0.000 2.526 100 S HA 0.367 4.937 4.470 0.166 0.000 0.293 100 S C -0.512 174.220 174.600 0.220 0.000 1.092 100 S CA -1.185 57.133 58.200 0.196 0.000 0.980 100 S CB 2.632 65.906 63.200 0.122 0.000 1.048 100 S HN 0.686 9.205 8.310 0.348 0.000 0.483 101 G N 2.825 111.720 108.800 0.158 0.000 4.244 101 G HA2 -0.369 3.705 3.960 0.190 0.000 0.222 101 G HA3 -0.369 3.648 3.960 0.096 0.000 0.222 101 G C -0.986 173.976 174.900 0.103 0.000 1.665 101 G CA -0.027 45.156 45.100 0.137 0.000 1.315 101 G HN 0.340 8.705 8.290 0.124 0.000 0.637 102 N N 1.901 120.677 118.700 0.126 0.000 2.714 102 N HA -0.418 4.536 4.740 0.082 -0.165 0.252 102 N C 0.275 175.799 175.510 0.024 0.000 1.014 102 N CA 1.031 54.130 53.050 0.080 0.000 0.735 102 N CB -1.414 37.126 38.487 0.088 0.000 0.924 102 N HN 0.028 8.521 8.380 0.189 0.000 0.540 103 K N -2.990 117.421 120.400 0.018 0.000 2.076 103 K HA -0.058 4.237 4.320 -0.042 0.000 0.204 103 K C 0.607 177.123 176.600 -0.140 0.000 1.051 103 K CA 1.395 57.653 56.287 -0.048 0.000 0.949 103 K CB 0.306 32.767 32.500 -0.065 0.000 0.726 103 K HN -0.219 8.063 8.250 0.054 0.000 0.443 104 S N -4.719 110.856 115.700 -0.208 0.000 2.691 104 S HA 0.098 4.390 4.470 -0.296 0.000 0.258 104 S C -1.403 172.951 174.600 -0.409 0.000 1.078 104 S CA 0.206 58.159 58.200 -0.411 0.000 1.000 104 S CB 3.263 65.964 63.200 -0.832 0.000 0.942 104 S HN -0.434 7.848 8.310 -0.047 0.000 0.521 105 V N 2.683 122.328 119.914 -0.448 0.000 2.459 105 V HA 0.075 4.005 4.120 -0.317 0.000 0.295 105 V C -1.610 174.409 176.094 -0.125 0.000 1.029 105 V CA -1.573 60.513 62.300 -0.357 0.000 0.874 105 V CB 1.663 33.168 31.823 -0.530 0.000 0.985 105 V HN -0.724 7.279 8.190 -0.312 0.000 0.438 106 K N 6.480 126.835 120.400 -0.074 0.000 2.219 106 K HA -0.019 4.301 4.320 0.000 0.000 0.258 106 K C 0.869 177.472 176.600 0.004 0.000 1.008 106 K CA 0.162 56.441 56.287 -0.013 0.000 0.928 106 K CB 0.715 33.215 32.500 -0.001 0.000 0.983 106 K HN 0.406 8.604 8.250 -0.087 0.000 0.484 107 D N 2.161 122.609 120.400 0.079 0.000 2.178 107 D HA -0.392 4.276 4.640 0.047 0.000 0.202 107 D C 1.548 177.947 176.300 0.165 0.000 0.974 107 D CA 4.328 58.443 54.000 0.192 0.000 0.841 107 D CB 0.050 41.077 40.800 0.378 0.000 0.953 107 D HN 0.390 8.806 8.370 0.092 0.010 0.478 108 D N -0.316 120.153 120.400 0.116 0.000 2.123 108 D HA -0.245 4.473 4.640 0.130 0.000 0.196 108 D C 1.875 178.207 176.300 0.053 0.000 0.992 108 D CA 2.853 56.910 54.000 0.094 0.000 0.833 108 D CB -0.107 40.732 40.800 0.064 0.000 0.954 108 D HN 0.004 8.425 8.370 0.100 0.008 0.455 109 M N -1.204 118.408 119.600 0.021 0.000 2.099 109 M HA -0.221 4.285 4.480 0.043 0.000 0.262 109 M C 2.355 178.621 176.300 -0.058 0.000 1.067 109 M CA 3.749 59.065 55.300 0.026 0.000 1.124 109 M CB -0.098 32.554 32.600 0.086 0.000 1.353 109 M HN -0.468 7.726 8.290 0.020 0.107 0.410 110 L N -1.041 120.060 121.223 -0.202 0.000 2.131 110 L HA -0.458 3.687 4.340 -0.324 0.000 0.210 110 L C 1.728 178.380 176.870 -0.363 0.000 1.092 110 L CA 3.569 58.103 54.840 -0.509 0.000 0.759 110 L CB -0.545 40.752 42.059 -1.270 0.000 0.903 110 L HN -0.040 8.082 8.230 -0.180 0.000 0.435 111 K N -1.615 118.766 120.400 -0.033 0.000 2.032 111 K HA -0.464 4.191 4.320 0.558 0.000 0.209 111 K C 2.369 179.039 176.600 0.117 0.000 1.048 111 K CA 4.201 60.648 56.287 0.266 0.000 0.927 111 K CB -0.415 32.242 32.500 0.262 0.000 0.712 111 K HN -0.109 8.010 8.250 -0.024 0.116 0.441 112 Q N -2.132 117.690 119.800 0.038 0.000 2.245 112 Q HA -0.166 4.191 4.340 0.029 0.000 0.201 112 Q C 1.983 177.958 176.000 -0.043 0.000 0.955 112 Q CA 2.585 58.393 55.803 0.008 0.000 0.870 112 Q CB -0.317 28.422 28.738 0.003 0.000 0.945 112 Q HN -0.282 8.003 8.270 0.024 0.000 0.461 113 N N 1.424 120.061 118.700 -0.105 0.000 2.166 113 N HA -0.303 4.295 4.740 -0.236 0.000 0.186 113 N C 1.865 177.319 175.510 -0.093 0.000 1.019 113 N CA 3.722 56.657 53.050 -0.190 0.000 0.856 113 N CB -0.055 38.247 38.487 -0.308 0.000 0.993 113 N HN -0.217 7.996 8.380 -0.104 0.105 0.426 114 L N -1.484 119.730 121.223 -0.014 0.000 2.109 114 L HA -0.206 4.153 4.340 0.031 0.000 0.207 114 L C 1.579 178.473 176.870 0.039 0.000 1.086 114 L CA 2.988 57.858 54.840 0.050 0.000 0.760 114 L CB -0.811 41.346 42.059 0.164 0.000 0.910 114 L HN 0.080 8.307 8.230 -0.004 0.000 0.437 115 E N -1.578 118.644 120.200 0.037 0.000 2.106 115 E HA -0.349 4.023 4.350 0.037 0.000 0.192 115 E C 2.189 178.796 176.600 0.011 0.000 0.984 115 E CA 2.916 59.334 56.400 0.029 0.000 0.806 115 E CB 0.009 29.728 29.700 0.031 0.000 0.750 115 E HN -0.708 7.595 8.360 0.043 0.083 0.458 116 A N -3.675 119.139 122.820 -0.011 0.000 2.119 116 A HA -0.083 4.232 4.320 -0.008 0.000 0.217 116 A C 0.919 178.494 177.584 -0.015 0.000 1.153 116 A CA 1.691 53.715 52.037 -0.020 0.000 0.692 116 A CB -0.214 18.757 19.000 -0.049 0.000 0.799 116 A HN -0.019 8.014 8.150 -0.023 0.104 0.458 117 S N -2.065 113.628 115.700 -0.011 0.000 2.501 117 S HA -0.033 4.435 4.470 -0.003 0.000 0.220 117 S C 0.455 175.067 174.600 0.020 0.000 0.997 117 S CA 1.157 59.358 58.200 0.001 0.000 0.919 117 S CB 0.505 63.705 63.200 -0.000 0.000 0.778 117 S HN -0.759 7.376 8.310 -0.011 0.168 0.523 118 G N -0.882 107.933 108.800 0.025 0.000 2.391 118 G HA2 -0.263 3.724 3.960 0.044 0.000 0.204 118 G HA3 -0.263 3.719 3.960 0.036 0.000 0.204 118 G C -1.068 173.856 174.900 0.040 0.000 1.012 118 G CA -0.104 45.019 45.100 0.037 0.000 0.651 118 G HN -0.788 7.352 8.290 0.020 0.162 0.494 119 V N 2.139 122.076 119.914 0.039 0.000 2.368 119 V HA 0.322 4.463 4.120 0.034 0.000 0.266 119 V C -1.079 175.040 176.094 0.042 0.000 1.045 119 V CA -1.629 60.694 62.300 0.038 0.000 0.899 119 V CB -1.085 30.761 31.823 0.038 0.000 1.006 119 V HN -0.710 7.436 8.190 0.037 0.066 0.470 120 R N 2.881 123.400 120.500 0.032 0.000 2.846 120 R HA 0.156 4.522 4.340 0.045 0.000 0.263 120 R C -1.692 174.616 176.300 0.013 0.000 1.080 120 R CA -3.072 53.047 56.100 0.032 0.000 0.961 120 R CB 1.730 32.050 30.300 0.033 0.000 1.231 120 R HN -0.454 7.831 8.270 0.025 0.000 0.465 121 V N 0.558 120.477 119.914 0.008 0.000 2.529 121 V HA -0.364 3.928 4.120 -0.014 -0.180 0.292 121 V C 1.456 177.544 176.094 -0.010 0.000 1.028 121 V CA 1.528 63.823 62.300 -0.007 0.000 1.074 121 V CB -1.623 30.194 31.823 -0.011 0.000 0.958 121 V HN 0.102 8.302 8.190 0.017 0.000 0.481 122 G N 8.300 117.088 108.800 -0.020 0.000 2.279 122 G HA2 -0.374 3.572 3.960 -0.023 0.000 0.223 122 G HA3 -0.374 3.565 3.960 -0.034 0.000 0.223 122 G C -0.748 174.132 174.900 -0.034 0.000 1.015 122 G CA -0.165 44.919 45.100 -0.028 0.000 0.621 122 G HN 0.787 9.064 8.290 -0.023 0.000 0.506 123 E N 1.984 122.171 120.200 -0.022 0.000 2.345 123 E HA 0.269 4.598 4.350 -0.034 0.000 0.259 123 E C -0.032 176.552 176.600 -0.027 0.000 1.117 123 E CA -1.290 55.097 56.400 -0.021 0.000 0.913 123 E CB 1.702 31.404 29.700 0.003 0.000 1.057 123 E HN -0.600 7.656 8.360 -0.012 0.097 0.432 124 S N -0.440 115.241 115.700 -0.032 0.000 2.614 124 S HA 0.227 4.811 4.470 -0.030 -0.132 0.265 124 S C -0.853 173.746 174.600 -0.001 0.000 1.303 124 S CA 0.471 58.656 58.200 -0.025 0.000 1.000 124 S CB 0.863 64.044 63.200 -0.031 0.000 0.935 124 S HN 0.268 8.556 8.310 -0.037 0.000 0.551 125 L N -1.430 119.794 121.223 0.003 0.000 2.334 125 L HA 0.319 4.669 4.340 0.018 0.000 0.276 125 L C -1.443 175.438 176.870 0.018 0.000 1.014 125 L CA -0.342 54.506 54.840 0.012 0.000 0.815 125 L CB 2.792 44.856 42.059 0.007 0.000 1.268 125 L HN -0.555 7.674 8.230 -0.002 0.000 0.428 126 D N 2.179 122.594 120.400 0.025 0.000 2.427 126 D HA 0.172 4.827 4.640 0.025 0.000 0.226 126 D C -0.124 176.189 176.300 0.022 0.000 1.076 126 D CA -1.950 52.067 54.000 0.027 0.000 0.849 126 D CB 1.127 41.951 40.800 0.040 0.000 1.052 126 D HN 0.241 8.628 8.370 0.028 0.000 0.515 127 R N 4.176 124.685 120.500 0.016 0.000 2.280 127 R HA -0.137 4.209 4.340 0.010 0.000 0.207 127 R C 1.299 177.606 176.300 0.011 0.000 1.043 127 R CA 1.660 57.767 56.100 0.011 0.000 1.006 127 R CB -0.664 29.640 30.300 0.008 0.000 0.885 127 R HN 0.391 8.670 8.270 0.016 0.000 0.467 128 T N -3.746 110.818 114.554 0.016 0.000 3.054 128 T HA 0.010 4.367 4.350 0.012 0.000 0.259 128 T C 0.990 175.700 174.700 0.018 0.000 1.092 128 T CA 2.379 64.489 62.100 0.016 0.000 1.121 128 T CB -0.011 68.869 68.868 0.020 0.000 0.912 128 T HN -0.269 8.203 8.240 0.020 -0.220 0.489 129 T N 2.885 117.452 114.554 0.022 0.000 3.081 129 T HA 0.037 4.400 4.350 0.022 0.000 0.255 129 T C 1.016 175.726 174.700 0.016 0.000 1.113 129 T CA 2.274 64.388 62.100 0.023 0.000 1.082 129 T CB -0.075 68.812 68.868 0.032 0.000 0.939 129 T HN -0.851 7.396 8.240 0.024 0.008 0.506 130 I N 1.026 121.603 120.570 0.012 0.000 2.248 130 I HA -0.455 3.720 4.170 0.008 0.000 0.248 130 I C 1.140 177.254 176.117 -0.004 0.000 1.107 130 I CA 2.417 63.720 61.300 0.005 0.000 1.373 130 I CB -1.077 36.924 38.000 0.002 0.000 1.055 130 I HN -0.531 7.590 8.210 0.013 0.097 0.418 131 A N -1.715 121.104 122.820 -0.003 0.000 1.933 131 A HA -0.244 4.257 4.320 -0.015 -0.190 0.218 131 A C 2.123 179.705 177.584 -0.003 0.000 1.175 131 A CA 3.005 55.038 52.037 -0.007 0.000 0.628 131 A CB -0.626 18.373 19.000 -0.003 0.000 0.814 131 A HN 0.104 8.241 8.150 0.002 0.015 0.444 132 D N -0.797 119.606 120.400 0.004 0.000 2.183 132 D HA -0.146 4.500 4.640 0.009 0.000 0.203 132 D C 2.220 178.526 176.300 0.009 0.000 0.969 132 D CA 2.903 56.908 54.000 0.009 0.000 0.842 132 D CB 0.081 40.888 40.800 0.012 0.000 0.957 132 D HN -0.694 7.679 8.370 0.007 0.000 0.484 133 I N 0.504 121.077 120.570 0.005 0.000 2.226 133 I HA -0.524 3.648 4.170 0.004 0.000 0.245 133 I C 1.864 177.979 176.117 -0.003 0.000 1.100 133 I CA 4.321 65.622 61.300 0.003 0.000 1.374 133 I CB 0.116 38.119 38.000 0.006 0.000 1.057 133 I HN -0.124 7.990 8.210 0.005 0.099 0.413 134 E N -0.835 119.351 120.200 -0.022 0.000 2.077 134 E HA -0.436 3.856 4.350 -0.098 0.000 0.193 134 E C 2.313 178.909 176.600 -0.006 0.000 0.989 134 E CA 3.349 59.717 56.400 -0.053 0.000 0.800 134 E CB -0.445 29.213 29.700 -0.070 0.000 0.746 134 E HN -0.112 8.236 8.360 -0.020 0.000 0.452 135 K N -0.358 120.048 120.400 0.010 0.000 2.057 135 K HA -0.274 4.066 4.320 0.032 0.000 0.207 135 K C 2.541 179.182 176.600 0.069 0.000 1.049 135 K CA 2.971 59.278 56.287 0.032 0.000 0.931 135 K CB -0.141 32.371 32.500 0.020 0.000 0.714 135 K HN -0.234 8.017 8.250 0.002 0.000 0.440 136 G N -1.788 107.050 108.800 0.064 0.000 2.403 136 G HA2 -0.213 3.775 3.960 0.047 0.000 0.216 136 G HA3 -0.213 3.804 3.960 0.095 0.000 0.216 136 G C 1.549 176.549 174.900 0.166 0.000 1.154 136 G CA 1.739 46.891 45.100 0.086 0.000 0.784 136 G HN -0.167 8.146 8.290 0.039 0.000 0.538 137 L N 0.987 122.316 121.223 0.177 0.000 2.156 137 L HA -0.359 4.213 4.340 0.387 0.000 0.208 137 L C 1.899 179.101 176.870 0.554 0.000 1.095 137 L CA 2.634 57.696 54.840 0.371 0.000 0.770 137 L CB -0.107 42.133 42.059 0.301 0.000 0.914 137 L HN -0.067 8.225 8.230 0.103 0.000 0.439 138 E N -0.811 119.597 120.200 0.346 0.000 2.150 138 E HA -0.290 4.339 4.350 0.464 0.000 0.193 138 E C 2.318 179.120 176.600 0.336 0.000 0.985 138 E CA 3.017 59.619 56.400 0.337 0.000 0.814 138 E CB -0.200 29.600 29.700 0.167 0.000 0.752 138 E HN -0.160 8.311 8.360 0.209 0.015 0.466 139 D N -0.540 120.028 120.400 0.279 0.000 2.194 139 D HA -0.181 4.580 4.640 0.202 0.000 0.204 139 D C 1.414 177.931 176.300 0.361 0.000 0.964 139 D CA 2.515 56.667 54.000 0.254 0.000 0.846 139 D CB 0.008 40.909 40.800 0.168 0.000 0.962 139 D HN -0.575 7.839 8.370 0.242 0.101 0.490 140 F N 1.025 121.108 119.950 0.222 0.000 2.171 140 F HA -0.425 4.177 4.527 0.124 0.000 0.300 140 F C 1.410 177.318 175.800 0.181 0.000 1.090 140 F CA 3.067 61.173 58.000 0.177 0.000 1.293 140 F CB 0.498 39.595 39.000 0.162 0.000 1.013 140 F HN -0.499 8.013 8.300 0.514 0.096 0.486 141 Y N -2.893 117.509 120.300 0.171 0.000 2.274 141 Y HA -0.513 4.019 4.550 -0.030 0.000 0.290 141 Y C 2.025 178.005 175.900 0.133 0.000 1.145 141 Y CA 3.787 61.941 58.100 0.089 0.000 1.203 141 Y CB 0.076 38.595 38.460 0.097 0.000 0.984 141 Y HN -0.515 8.148 8.280 0.638 0.000 0.533 142 Y N -0.662 119.741 120.300 0.172 0.000 2.293 142 Y HA -0.367 4.257 4.550 0.027 -0.058 0.291 142 Y C 1.853 177.716 175.900 -0.061 0.000 1.137 142 Y CA 3.312 61.441 58.100 0.049 0.000 1.202 142 Y CB -0.012 38.492 38.460 0.072 0.000 0.990 142 Y HN -0.610 7.838 8.280 0.471 0.114 0.537 143 S N -2.041 113.689 115.700 0.050 0.000 2.423 143 S HA -0.220 4.248 4.470 -0.002 0.000 0.231 143 S C 0.724 175.197 174.600 -0.210 0.000 1.014 143 S CA 2.328 60.487 58.200 -0.069 0.000 0.965 143 S CB -0.479 62.676 63.200 -0.075 0.000 0.785 143 S HN -0.447 7.800 8.310 0.109 0.128 0.495 144 V N -0.180 119.563 119.914 -0.284 0.000 2.298 144 V HA -0.089 3.868 4.120 -0.272 0.000 0.226 144 V C 1.472 177.363 176.094 -0.338 0.000 1.053 144 V CA 1.537 63.666 62.300 -0.285 0.000 1.029 144 V CB 0.149 31.823 31.823 -0.248 0.000 0.659 144 V HN -0.980 6.924 8.190 -0.260 0.130 0.470 145 G N -5.036 103.403 108.800 -0.602 0.000 3.575 145 G HA2 0.186 3.328 3.960 -1.363 0.000 0.273 145 G HA3 0.186 3.808 3.960 -0.562 0.000 0.273 145 G C -1.007 173.211 174.900 -1.137 0.000 1.053 145 G CA -0.655 43.855 45.100 -0.983 0.000 0.803 145 G HN -0.438 7.536 8.290 -0.527 0.000 0.528 146 K N -3.343 116.528 120.400 -0.882 0.000 3.161 146 K HA -0.558 3.053 4.320 -1.362 -0.108 0.270 146 K C -1.203 174.957 176.600 -0.733 0.000 1.115 146 K CA 0.666 56.333 56.287 -1.033 0.000 0.789 146 K CB -3.067 28.903 32.500 -0.882 0.000 1.256 146 K HN -0.545 7.226 8.250 -0.670 0.077 0.492 147 Y N -1.427 118.782 120.300 -0.153 0.000 2.304 147 Y HA -0.058 4.510 4.550 0.031 0.000 0.328 147 Y C 0.385 176.433 175.900 0.245 0.000 1.123 147 Y CA -0.535 57.613 58.100 0.079 0.000 1.218 147 Y CB 0.782 39.383 38.460 0.235 0.000 1.207 147 Y HN -0.571 7.494 8.280 -0.358 0.000 0.495 148 S N 4.167 120.089 115.700 0.370 0.000 2.217 148 S HA 0.151 4.845 4.470 0.373 0.000 0.168 148 S C -0.985 173.727 174.600 0.187 0.000 1.526 148 S CA -0.976 57.410 58.200 0.311 0.000 1.150 148 S CB -0.387 62.975 63.200 0.270 0.000 1.158 148 S HN 0.271 8.770 8.310 0.316 0.000 0.473 149 A N 2.165 125.061 122.820 0.126 0.000 2.306 149 A HA 0.335 4.683 4.320 0.045 0.000 0.314 149 A C -1.534 176.142 177.584 0.153 0.000 1.164 149 A CA -1.148 50.906 52.037 0.029 0.000 0.822 149 A CB 1.595 20.382 19.000 -0.354 0.000 1.130 149 A HN -0.644 7.606 8.150 0.168 0.000 0.496 150 S N 1.020 116.778 115.700 0.097 0.000 2.457 150 S HA 0.098 4.777 4.470 0.023 -0.195 0.289 150 S C -1.415 173.102 174.600 -0.139 0.000 1.163 150 S CA -1.081 57.126 58.200 0.011 0.000 1.078 150 S CB 0.963 64.164 63.200 0.001 0.000 0.987 150 S HN 0.148 8.504 8.310 0.075 0.000 0.482 151 V N 4.679 124.385 119.914 -0.345 0.000 2.513 151 V HA 0.702 4.735 4.120 -0.638 -0.296 0.299 151 V C -0.884 175.015 176.094 -0.325 0.000 1.035 151 V CA -2.918 58.988 62.300 -0.656 0.000 0.889 151 V CB 2.324 33.299 31.823 -1.412 0.000 0.988 151 V HN -0.230 7.983 8.190 -0.228 -0.161 0.440 152 K N 7.194 127.446 120.400 -0.248 0.000 2.426 152 K HA 0.257 4.657 4.320 -0.122 -0.153 0.254 152 K C -1.891 174.646 176.600 -0.104 0.000 0.936 152 K CA -2.166 54.040 56.287 -0.135 0.000 0.801 152 K CB 3.759 36.209 32.500 -0.085 0.000 1.139 152 K HN 0.429 8.412 8.250 -0.270 0.105 0.424 153 A N 7.256 130.032 122.820 -0.073 0.000 2.260 153 A HA 0.703 5.239 4.320 -0.026 -0.232 0.312 153 A C -0.780 176.791 177.584 -0.021 0.000 1.321 153 A CA -1.476 50.540 52.037 -0.035 0.000 0.928 153 A CB 0.905 19.894 19.000 -0.019 0.000 1.158 153 A HN 0.709 9.229 8.150 -0.072 -0.413 0.542 154 V N 5.874 125.779 119.914 -0.015 0.000 2.394 154 V HA 0.283 4.395 4.120 -0.014 0.000 0.282 154 V C -1.148 174.940 176.094 -0.010 0.000 1.031 154 V CA -1.651 60.642 62.300 -0.013 0.000 0.881 154 V CB 1.492 33.307 31.823 -0.013 0.000 0.982 154 V HN 0.916 8.998 8.190 -0.011 0.101 0.451 155 V N 3.674 123.582 119.914 -0.009 0.000 2.383 155 V HA 0.493 4.751 4.120 -0.012 -0.145 0.275 155 V C 0.119 176.206 176.094 -0.011 0.000 1.036 155 V CA -2.826 59.468 62.300 -0.010 0.000 0.889 155 V CB 0.082 31.901 31.823 -0.006 0.000 0.985 155 V HN 0.333 8.517 8.190 -0.009 0.000 0.459 156 T N 9.434 123.979 114.554 -0.015 0.000 2.758 156 T HA 0.518 4.861 4.350 -0.012 0.000 0.285 156 T C -2.226 172.465 174.700 -0.015 0.000 0.981 156 T CA -2.760 59.331 62.100 -0.015 0.000 0.965 156 T CB -0.019 68.838 68.868 -0.017 0.000 0.927 156 T HN 0.767 8.996 8.240 -0.018 0.000 0.448 157 P HA 0.340 4.752 4.420 -0.013 0.000 0.292 157 P C -1.117 176.176 177.300 -0.013 0.000 1.287 157 P CA -0.983 62.110 63.100 -0.012 0.000 0.800 157 P CB 0.644 32.339 31.700 -0.009 0.000 0.945 158 L N 1.184 122.398 121.223 -0.014 0.000 2.330 158 L HA 0.682 5.014 4.340 -0.013 0.000 0.271 158 L C -0.842 176.020 176.870 -0.013 0.000 1.013 158 L CA -3.599 51.232 54.840 -0.014 0.000 0.816 158 L CB 0.372 42.420 42.059 -0.017 0.000 1.287 158 L HN 0.033 8.253 8.230 -0.016 0.000 0.435 159 P HA 0.107 4.521 4.420 -0.010 0.000 0.258 159 P C -0.728 176.564 177.300 -0.013 0.000 1.403 159 P CA 0.320 63.414 63.100 -0.011 0.000 0.826 159 P CB -0.294 31.400 31.700 -0.010 0.000 1.414 160 R N -2.495 117.996 120.500 -0.016 0.000 2.577 160 R HA 0.170 4.500 4.340 -0.017 0.000 0.344 160 R C -0.744 175.544 176.300 -0.021 0.000 1.037 160 R CA -0.958 55.131 56.100 -0.018 0.000 1.102 160 R CB -0.493 29.796 30.300 -0.019 0.000 1.313 160 R HN -0.284 7.843 8.270 -0.016 0.134 0.561 161 N N -2.191 116.498 118.700 -0.019 0.000 2.776 161 N HA -0.421 4.309 4.740 -0.016 0.000 0.250 161 N C -1.833 173.663 175.510 -0.024 0.000 1.112 161 N CA 1.285 54.323 53.050 -0.020 0.000 0.733 161 N CB -0.308 38.165 38.487 -0.023 0.000 1.097 161 N HN -0.337 7.956 8.380 -0.016 0.077 0.558 162 R N -5.384 115.102 120.500 -0.023 0.000 2.912 162 R HA 0.873 5.423 4.340 -0.027 -0.227 0.262 162 R C -2.076 174.210 176.300 -0.022 0.000 1.057 162 R CA -1.549 54.536 56.100 -0.025 0.000 0.981 162 R CB 4.395 34.678 30.300 -0.028 0.000 1.201 162 R HN -0.975 7.247 8.270 -0.021 0.036 0.484 163 V N -5.502 114.398 119.914 -0.023 0.000 2.962 163 V HA 0.805 5.057 4.120 -0.021 -0.144 0.313 163 V C -1.944 174.133 176.094 -0.029 0.000 1.099 163 V CA -2.839 59.448 62.300 -0.022 0.000 0.971 163 V CB 3.261 35.074 31.823 -0.017 0.000 1.028 163 V HN 0.787 8.962 8.190 -0.025 0.000 0.430 164 D N 2.965 123.346 120.400 -0.031 0.000 2.349 164 D HA 0.531 5.324 4.640 -0.051 -0.183 0.232 164 D C -1.852 174.424 176.300 -0.040 0.000 1.071 164 D CA -0.861 53.114 54.000 -0.042 0.000 0.832 164 D CB 3.437 44.211 40.800 -0.044 0.000 1.086 164 D HN 0.470 8.718 8.370 -0.026 0.107 0.504 165 L N 7.378 128.572 121.223 -0.048 0.000 2.262 165 L HA 0.532 5.015 4.340 -0.018 -0.154 0.288 165 L C -2.562 174.283 176.870 -0.041 0.000 1.035 165 L CA -1.108 53.714 54.840 -0.029 0.000 0.820 165 L CB 2.085 44.139 42.059 -0.008 0.000 1.204 165 L HN 0.475 8.668 8.230 -0.063 0.000 0.424 166 K N 7.983 128.372 120.400 -0.018 0.000 2.206 166 K HA 0.743 5.273 4.320 -0.030 -0.228 0.264 166 K C -1.975 174.651 176.600 0.044 0.000 0.967 166 K CA -1.586 54.700 56.287 -0.003 0.000 0.844 166 K CB 2.777 35.273 32.500 -0.008 0.000 1.099 166 K HN 0.977 9.219 8.250 -0.013 0.000 0.441 167 L N 7.059 128.360 121.223 0.129 0.000 2.277 167 L HA 0.300 4.776 4.340 0.021 -0.124 0.284 167 L C -1.975 174.944 176.870 0.081 0.000 1.028 167 L CA -1.346 53.568 54.840 0.123 0.000 0.835 167 L CB 0.435 42.680 42.059 0.309 0.000 1.215 167 L HN 0.978 9.308 8.230 0.166 0.000 0.425 168 V N 5.502 125.393 119.914 -0.038 0.000 2.333 168 V HA 0.174 4.334 4.120 0.066 0.000 0.274 168 V C -1.331 174.700 176.094 -0.105 0.000 1.028 168 V CA -1.296 60.994 62.300 -0.016 0.000 0.851 168 V CB -0.938 30.874 31.823 -0.018 0.000 1.000 168 V HN 0.680 8.714 8.190 -0.083 0.107 0.456 169 F N 8.614 128.556 119.950 -0.014 0.000 2.397 169 F HA 0.274 4.892 4.527 -0.110 -0.156 0.331 169 F C -0.579 175.164 175.800 -0.096 0.000 1.090 169 F CA -0.886 57.057 58.000 -0.096 0.000 1.065 169 F CB 2.848 41.751 39.000 -0.161 0.000 1.184 169 F HN 0.207 8.532 8.300 0.222 0.108 0.499 170 Q N 3.023 122.915 119.800 0.155 0.000 2.352 170 Q HA -0.119 4.249 4.340 0.047 0.000 0.260 170 Q C 0.223 176.237 176.000 0.024 0.000 0.976 170 Q CA 0.566 56.406 55.803 0.062 0.000 0.881 170 Q CB 1.226 29.991 28.738 0.044 0.000 1.235 170 Q HN -0.148 8.251 8.270 0.215 0.000 0.419 171 E N 3.281 123.492 120.200 0.019 0.000 2.209 171 E HA -0.217 4.131 4.350 -0.002 0.000 0.196 171 E C 0.462 177.056 176.600 -0.009 0.000 0.993 171 E CA 1.073 57.474 56.400 0.003 0.000 0.819 171 E CB 0.291 29.998 29.700 0.011 0.000 0.745 171 E HN 0.297 8.672 8.360 0.025 0.000 0.477 172 G N -1.932 106.872 108.800 0.007 0.000 3.313 172 G HA2 -0.191 3.784 3.960 0.025 0.000 0.659 172 G HA3 -0.191 3.792 3.960 0.040 0.000 0.659 172 G C -0.737 174.190 174.900 0.046 0.000 1.286 172 G CA -0.821 44.296 45.100 0.029 0.000 1.077 172 G HN -0.543 7.986 8.290 0.015 -0.230 0.551 173 V N -0.490 119.460 119.914 0.060 0.000 5.633 173 V HA 0.193 4.338 4.120 0.042 0.000 0.273 173 V C 0.630 176.760 176.094 0.061 0.000 1.423 173 V CA -1.143 61.189 62.300 0.054 0.000 0.638 173 V CB -0.502 31.353 31.823 0.053 0.000 1.323 173 V HN 0.190 8.424 8.190 0.072 0.000 0.370 174 S N 0.000 115.735 115.700 0.058 0.000 2.498 174 S HA 0.000 4.499 4.470 0.048 0.000 0.327 174 S CA 0.000 58.232 58.200 0.054 0.000 1.107 174 S CB 0.000 63.226 63.200 0.043 0.000 0.593 174 S HN 0.000 8.343 8.310 0.055 0.000 0.517