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 2jqi_1_A DATA FIRST_RESID 14 DATA SEQUENCE ATQRFLIEKF SQEQIGENIV CRVICTTGQI PIRDLSADIS QVLKEKRSIK DATA SEQUENCE KVWTFGRNPA CDYHLGNISR LSNKHFQILL GEDGNLLLND ISTNGTWLNG DATA SEQUENCE QKVEKNSNQL LSQGDEITVG VGVESDILSL VIFINDKFKQ CLEQNKVDRI DATA SEQUENCE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 A HA 0.000 4.347 4.320 0.045 0.000 0.244 14 A C 0.000 177.743 177.584 0.265 0.000 1.274 14 A CA 0.000 52.106 52.037 0.115 0.000 0.836 14 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 15 T N 2.408 117.070 114.554 0.180 0.000 3.321 15 T HA -0.016 4.470 4.350 0.226 0.000 0.251 15 T C 1.811 176.611 174.700 0.166 0.000 0.999 15 T CA 0.766 62.973 62.100 0.178 0.000 1.186 15 T CB 1.154 70.082 68.868 0.101 0.000 1.163 15 T HN 0.017 8.324 8.240 0.112 0.000 0.399 16 Q N 1.740 121.605 119.800 0.108 0.000 2.083 16 Q HA -0.095 4.306 4.340 0.101 0.000 0.198 16 Q C 2.085 178.143 176.000 0.097 0.000 0.969 16 Q CA 2.562 58.420 55.803 0.092 0.000 0.838 16 Q CB -0.462 28.310 28.738 0.057 0.000 0.900 16 Q HN 0.173 8.493 8.270 0.084 0.000 0.436 17 R N -0.351 120.186 120.500 0.061 0.000 2.105 17 R HA -0.221 4.125 4.340 0.011 0.000 0.239 17 R C 2.315 178.642 176.300 0.044 0.000 1.135 17 R CA 2.819 58.925 56.100 0.010 0.000 0.967 17 R CB -0.364 29.894 30.300 -0.070 0.000 0.861 17 R HN 0.286 8.586 8.270 0.050 0.000 0.442 18 F N -2.108 117.864 119.950 0.036 0.000 2.161 18 F HA -0.233 4.316 4.527 0.037 0.000 0.300 18 F C 2.116 177.950 175.800 0.057 0.000 1.089 18 F CA 3.046 61.070 58.000 0.039 0.000 1.282 18 F CB -0.575 38.443 39.000 0.030 0.000 1.010 18 F HN -0.001 8.411 8.300 0.204 0.010 0.485 19 L N -2.694 118.693 121.223 0.274 0.000 2.131 19 L HA -0.345 4.105 4.340 0.183 0.000 0.210 19 L C 1.918 178.942 176.870 0.256 0.000 1.092 19 L CA 2.888 57.855 54.840 0.212 0.000 0.759 19 L CB -0.289 41.873 42.059 0.173 0.000 0.903 19 L HN -0.753 7.526 8.230 0.254 0.104 0.435 20 I N -2.547 118.155 120.570 0.219 0.000 2.353 20 I HA -0.505 3.873 4.170 0.347 0.000 0.248 20 I C 1.682 177.925 176.117 0.209 0.000 1.119 20 I CA 2.983 64.409 61.300 0.211 0.000 1.417 20 I CB -0.583 37.451 38.000 0.057 0.000 1.078 20 I HN -0.924 7.256 8.210 0.170 0.132 0.421 21 E N 0.847 121.143 120.200 0.159 0.000 2.058 21 E HA -0.469 3.937 4.350 0.094 0.000 0.194 21 E C 2.242 178.939 176.600 0.162 0.000 0.997 21 E CA 3.569 60.049 56.400 0.134 0.000 0.801 21 E CB -0.193 29.583 29.700 0.127 0.000 0.746 21 E HN -0.446 7.913 8.360 0.152 0.092 0.450 22 K N -2.768 117.739 120.400 0.178 0.000 2.283 22 K HA -0.231 4.257 4.320 0.102 -0.107 0.202 22 K C 1.522 178.188 176.600 0.109 0.000 1.048 22 K CA 2.423 58.782 56.287 0.119 0.000 0.948 22 K CB -0.239 32.308 32.500 0.079 0.000 0.742 22 K HN -0.785 7.588 8.250 0.205 0.000 0.458 23 F N -1.396 118.580 119.950 0.044 0.000 2.095 23 F HA -0.295 4.251 4.527 0.031 0.000 0.298 23 F C 1.712 177.528 175.800 0.027 0.000 1.104 23 F CA 3.093 61.112 58.000 0.032 0.000 1.232 23 F CB 0.154 39.170 39.000 0.028 0.000 0.987 23 F HN -0.902 7.429 8.300 0.331 0.168 0.475 24 S N -3.072 112.788 115.700 0.267 0.000 2.406 24 S HA -0.115 4.461 4.470 0.176 0.000 0.224 24 S C 0.945 175.606 174.600 0.101 0.000 1.030 24 S CA 2.600 60.896 58.200 0.160 0.000 0.958 24 S CB 0.650 63.915 63.200 0.108 0.000 0.811 24 S HN -0.650 7.815 8.310 0.259 0.000 0.489 25 Q N 1.324 121.179 119.800 0.092 0.000 2.810 25 Q HA 0.143 4.516 4.340 0.056 0.000 0.236 25 Q C -1.706 174.322 176.000 0.046 0.000 1.278 25 Q CA -0.973 54.868 55.803 0.064 0.000 1.065 25 Q CB -0.729 28.048 28.738 0.066 0.000 1.364 25 Q HN -0.592 7.745 8.270 0.112 0.000 0.570 26 E N 2.147 122.366 120.200 0.031 0.000 2.216 26 E HA 0.155 4.503 4.350 -0.003 0.000 0.279 26 E C -0.588 176.019 176.600 0.012 0.000 0.997 26 E CA -0.882 55.521 56.400 0.005 0.000 0.817 26 E CB 1.512 31.199 29.700 -0.021 0.000 1.096 26 E HN -0.499 7.884 8.360 0.038 0.000 0.393 27 Q N 5.143 124.948 119.800 0.008 0.000 2.301 27 Q HA -0.125 4.228 4.340 0.022 0.000 0.262 27 Q C -0.422 175.588 176.000 0.018 0.000 1.168 27 Q CA 0.214 56.026 55.803 0.016 0.000 0.908 27 Q CB -0.156 28.591 28.738 0.014 0.000 1.348 27 Q HN 0.295 8.565 8.270 0.001 0.000 0.441 28 I N 3.628 124.212 120.570 0.025 0.000 2.428 28 I HA 0.101 4.284 4.170 0.021 0.000 0.289 28 I C 0.676 176.816 176.117 0.038 0.000 1.019 28 I CA -0.356 60.960 61.300 0.027 0.000 1.351 28 I CB 0.014 38.031 38.000 0.028 0.000 1.412 28 I HN 0.030 8.256 8.210 0.027 0.000 0.513 29 G N 6.490 115.314 108.800 0.040 0.000 2.245 29 G HA2 -0.187 3.809 3.960 0.059 0.000 0.116 29 G HA3 -0.187 3.815 3.960 0.070 0.000 0.116 29 G C 0.104 175.051 174.900 0.078 0.000 1.054 29 G CA -0.426 44.711 45.100 0.062 0.000 0.728 29 G HN 0.241 8.549 8.290 0.031 0.000 0.483 30 E N 0.434 120.671 120.200 0.061 0.000 2.077 30 E HA -0.197 4.190 4.350 0.063 0.000 0.193 30 E C -0.407 176.261 176.600 0.114 0.000 0.989 30 E CA 1.579 58.020 56.400 0.069 0.000 0.800 30 E CB 0.277 30.006 29.700 0.048 0.000 0.746 30 E HN 0.314 8.700 8.360 0.043 0.000 0.452 31 N N -3.883 114.892 118.700 0.124 0.000 3.262 31 N HA 0.043 5.032 4.740 0.417 0.000 0.168 31 N C -2.451 173.063 175.510 0.007 0.000 1.135 31 N CA -0.170 53.017 53.050 0.229 0.000 2.492 31 N CB 0.716 39.334 38.487 0.219 0.000 1.319 31 N HN -0.291 8.132 8.380 0.071 0.000 0.744 32 I N -0.945 119.552 120.570 -0.122 0.000 2.529 32 I HA -0.105 4.021 4.170 -0.222 -0.089 0.284 32 I C -0.373 175.254 176.117 -0.817 0.000 1.082 32 I CA -0.312 60.806 61.300 -0.303 0.000 1.406 32 I CB -0.671 37.242 38.000 -0.145 0.000 1.405 32 I HN -0.300 7.908 8.210 -0.003 0.000 0.548 33 V N 3.199 122.666 119.914 -0.745 0.000 2.391 33 V HA -0.011 3.214 4.120 -1.492 0.000 0.237 33 V C -0.056 175.780 176.094 -0.431 0.000 1.046 33 V CA 1.139 62.946 62.300 -0.821 0.000 1.053 33 V CB 0.726 32.278 31.823 -0.451 0.000 0.704 33 V HN 0.858 8.634 8.190 -0.469 0.133 0.475 34 C N -6.367 112.702 119.300 -0.385 0.000 3.291 34 C HA 0.591 5.064 4.460 -0.160 -0.108 0.316 34 C C -2.227 172.633 174.990 -0.216 0.000 1.391 34 C CA -2.841 56.028 59.018 -0.249 0.000 1.394 34 C CB 4.303 31.899 27.740 -0.240 0.000 1.744 34 C HN -0.308 7.634 8.230 -0.480 0.000 0.461 35 R N 0.484 120.932 120.500 -0.087 0.000 2.476 35 R HA 0.447 4.812 4.340 -0.113 -0.093 0.305 35 R C -1.182 175.091 176.300 -0.046 0.000 0.965 35 R CA -1.441 54.624 56.100 -0.058 0.000 0.867 35 R CB 3.757 34.064 30.300 0.011 0.000 1.176 35 R HN 0.940 9.076 8.270 -0.020 0.122 0.447 36 V N 3.536 123.393 119.914 -0.096 0.000 2.406 36 V HA 0.806 5.052 4.120 -0.100 -0.186 0.272 36 V C -1.541 174.509 176.094 -0.074 0.000 1.043 36 V CA -1.079 61.150 62.300 -0.120 0.000 0.915 36 V CB 0.362 32.030 31.823 -0.258 0.000 0.988 36 V HN 0.070 8.195 8.190 -0.109 0.000 0.466 37 I N 5.549 126.079 120.570 -0.066 0.000 2.447 37 I HA 0.377 4.532 4.170 -0.025 0.000 0.287 37 I C -1.339 174.772 176.117 -0.010 0.000 1.023 37 I CA -1.522 59.739 61.300 -0.064 0.000 1.083 37 I CB 3.043 40.915 38.000 -0.214 0.000 1.245 37 I HN 1.165 9.216 8.210 -0.059 0.124 0.434 38 C N 9.292 128.625 119.300 0.054 0.000 2.482 38 C HA 0.053 4.546 4.460 0.056 0.000 0.378 38 C C 1.003 176.002 174.990 0.015 0.000 1.284 38 C CA 0.182 59.238 59.018 0.063 0.000 1.826 38 C CB 1.160 28.973 27.740 0.121 0.000 2.473 38 C HN 0.954 9.235 8.230 0.084 0.000 0.562 39 T N 7.841 122.396 114.554 0.002 0.000 3.044 39 T HA -0.040 4.302 4.350 -0.014 0.000 0.255 39 T C 0.810 175.506 174.700 -0.006 0.000 1.073 39 T CA 2.252 64.347 62.100 -0.008 0.000 1.125 39 T CB 0.052 68.916 68.868 -0.007 0.000 0.908 39 T HN 0.572 8.814 8.240 0.002 0.000 0.480 40 T N -0.212 114.340 114.554 -0.004 0.000 3.160 40 T HA -0.072 4.270 4.350 -0.013 0.000 0.257 40 T C 0.788 175.486 174.700 -0.004 0.000 1.147 40 T CA 0.297 62.392 62.100 -0.008 0.000 1.064 40 T CB 0.047 68.906 68.868 -0.015 0.000 0.949 40 T HN -0.672 7.568 8.240 0.001 0.000 0.526 41 G N 0.787 109.589 108.800 0.004 0.000 2.438 41 G HA2 -0.309 3.655 3.960 0.008 0.000 0.272 41 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.272 41 G C -1.047 173.855 174.900 0.003 0.000 0.991 41 G CA 0.258 45.360 45.100 0.003 0.000 1.348 41 G HN -0.063 8.154 8.290 0.008 0.077 0.483 42 Q N 0.273 120.082 119.800 0.014 0.000 2.451 42 Q HA 0.089 4.424 4.340 -0.009 0.000 0.216 42 Q C -0.393 175.605 176.000 -0.003 0.000 0.746 42 Q CA 0.360 56.165 55.803 0.003 0.000 0.940 42 Q CB 2.958 31.701 28.738 0.009 0.000 1.311 42 Q HN 0.190 8.478 8.270 0.030 0.000 0.481 43 I N 0.585 121.175 120.570 0.034 0.000 2.530 43 I HA 0.382 4.512 4.170 -0.067 0.000 0.297 43 I C -2.353 173.807 176.117 0.071 0.000 1.011 43 I CA -3.465 57.839 61.300 0.006 0.000 1.107 43 I CB 1.068 39.065 38.000 -0.006 0.000 1.285 43 I HN -0.789 7.463 8.210 0.071 0.000 0.436 44 P HA 0.135 4.588 4.420 0.055 0.000 0.275 44 P C -0.773 176.626 177.300 0.165 0.000 1.227 44 P CA -0.560 62.582 63.100 0.071 0.000 0.781 44 P CB 0.638 32.360 31.700 0.036 0.000 0.906 45 I N 0.740 121.380 120.570 0.117 0.000 2.752 45 I HA -0.203 4.213 4.170 0.145 -0.159 0.289 45 I C 0.351 176.551 176.117 0.137 0.000 1.197 45 I CA 1.336 62.702 61.300 0.110 0.000 1.432 45 I CB 0.082 38.087 38.000 0.008 0.000 1.359 45 I HN 0.123 8.374 8.210 0.068 0.000 0.571 46 R N 7.222 127.818 120.500 0.161 0.000 2.888 46 R HA 0.314 4.724 4.340 0.116 0.000 0.266 46 R C -2.105 174.211 176.300 0.027 0.000 1.020 46 R CA -1.581 54.602 56.100 0.138 0.000 0.963 46 R CB 4.291 34.759 30.300 0.280 0.000 1.197 46 R HN 0.153 8.505 8.270 0.137 0.000 0.481 47 D N 0.851 121.257 120.400 0.010 0.000 2.481 47 D HA 0.233 4.824 4.640 -0.081 0.000 0.246 47 D C -1.093 175.154 176.300 -0.088 0.000 1.109 47 D CA -0.442 53.529 54.000 -0.049 0.000 0.845 47 D CB 1.502 42.289 40.800 -0.021 0.000 1.160 47 D HN 0.115 8.513 8.370 0.046 0.000 0.534 48 L N 5.084 126.145 121.223 -0.271 0.000 2.305 48 L HA 0.183 4.362 4.340 -0.269 0.000 0.281 48 L C -0.713 176.008 176.870 -0.247 0.000 1.085 48 L CA -0.062 54.459 54.840 -0.533 0.000 0.813 48 L CB 1.012 42.243 42.059 -1.379 0.000 1.157 48 L HN 0.807 8.773 8.230 -0.282 0.094 0.436 49 S N 2.725 118.571 115.700 0.243 0.000 2.595 49 S HA 0.316 4.874 4.470 -0.101 -0.149 0.281 49 S C -2.016 172.833 174.600 0.416 0.000 1.117 49 S CA -1.063 57.241 58.200 0.173 0.000 0.873 49 S CB 3.336 66.588 63.200 0.087 0.000 1.108 49 S HN 0.102 8.798 8.310 0.643 0.000 0.477 50 A N -0.486 122.467 122.820 0.222 0.000 2.593 50 A HA 0.136 4.576 4.320 0.200 0.000 0.290 50 A C -2.750 175.028 177.584 0.324 0.000 1.126 50 A CA -1.026 51.176 52.037 0.276 0.000 0.695 50 A CB 3.130 22.345 19.000 0.357 0.000 1.290 50 A HN 0.378 8.543 8.150 0.024 0.000 0.414 51 D N -0.949 119.592 120.400 0.235 0.000 2.312 51 D HA 0.061 4.946 4.640 0.207 -0.122 0.252 51 D C 0.987 177.407 176.300 0.200 0.000 1.150 51 D CA 0.402 54.519 54.000 0.196 0.000 0.870 51 D CB 0.514 41.375 40.800 0.101 0.000 1.153 51 D HN -0.010 8.461 8.370 0.169 0.000 0.457 52 I N 4.469 125.120 120.570 0.135 0.000 2.226 52 I HA -0.472 3.607 4.170 -0.152 0.000 0.245 52 I C 1.227 177.319 176.117 -0.042 0.000 1.100 52 I CA 4.481 65.740 61.300 -0.070 0.000 1.374 52 I CB 0.098 37.973 38.000 -0.208 0.000 1.057 52 I HN -0.427 8.044 8.210 0.157 -0.167 0.413 53 S N -0.889 114.807 115.700 -0.007 0.000 2.368 53 S HA -0.423 4.033 4.470 -0.023 0.000 0.225 53 S C 1.734 176.338 174.600 0.007 0.000 1.030 53 S CA 4.048 62.244 58.200 -0.007 0.000 0.999 53 S CB -0.838 62.363 63.200 0.002 0.000 0.844 53 S HN 0.358 8.675 8.310 0.013 0.000 0.459 54 Q N 0.534 120.351 119.800 0.028 0.000 2.119 54 Q HA -0.177 4.175 4.340 0.020 0.000 0.201 54 Q C 2.481 178.505 176.000 0.039 0.000 0.972 54 Q CA 2.841 58.663 55.803 0.032 0.000 0.847 54 Q CB -0.405 28.358 28.738 0.042 0.000 0.903 54 Q HN 0.317 8.601 8.270 0.040 0.010 0.433 55 V N -0.118 119.829 119.914 0.055 0.000 2.379 55 V HA -0.375 3.791 4.120 0.076 0.000 0.245 55 V C 1.586 177.693 176.094 0.022 0.000 1.044 55 V CA 3.513 65.851 62.300 0.064 0.000 1.036 55 V CB 0.018 31.907 31.823 0.111 0.000 0.664 55 V HN -0.275 7.864 8.190 0.063 0.089 0.453 56 L N -2.687 118.530 121.223 -0.010 0.000 2.109 56 L HA -0.169 4.158 4.340 -0.022 0.000 0.207 56 L C 1.340 178.205 176.870 -0.008 0.000 1.086 56 L CA 2.373 57.199 54.840 -0.022 0.000 0.760 56 L CB 0.086 42.118 42.059 -0.046 0.000 0.910 56 L HN 0.127 8.237 8.230 -0.019 0.109 0.437 57 K N -3.259 117.140 120.400 -0.003 0.000 2.076 57 K HA -0.106 4.213 4.320 -0.003 0.000 0.204 57 K C 0.360 176.964 176.600 0.006 0.000 1.051 57 K CA 1.528 57.816 56.287 0.000 0.000 0.949 57 K CB 0.575 33.075 32.500 0.001 0.000 0.726 57 K HN -0.292 7.848 8.250 -0.002 0.109 0.443 58 E N -0.914 119.294 120.200 0.013 0.000 2.229 58 E HA -0.035 4.322 4.350 0.012 0.000 0.283 58 E C -1.529 175.083 176.600 0.021 0.000 1.030 58 E CA -0.161 56.248 56.400 0.016 0.000 0.836 58 E CB 0.962 30.675 29.700 0.021 0.000 1.068 58 E HN -0.294 7.961 8.360 0.016 0.115 0.401 59 K N 1.478 121.889 120.400 0.017 0.000 2.860 59 K HA 0.265 4.601 4.320 0.025 0.000 0.204 59 K C -1.239 175.371 176.600 0.018 0.000 1.127 59 K CA -0.672 55.627 56.287 0.019 0.000 1.050 59 K CB 0.632 33.140 32.500 0.013 0.000 0.745 59 K HN 0.084 8.342 8.250 0.013 0.000 0.459 60 R N -0.308 120.203 120.500 0.018 0.000 2.707 60 R HA 0.063 4.413 4.340 0.017 0.000 0.272 60 R C -0.396 175.915 176.300 0.018 0.000 1.011 60 R CA -0.463 55.647 56.100 0.016 0.000 0.893 60 R CB 1.947 32.254 30.300 0.011 0.000 1.233 60 R HN -0.641 7.641 8.270 0.020 0.000 0.464 61 S N 2.123 117.833 115.700 0.017 0.000 4.159 61 S HA -0.323 4.157 4.470 0.016 0.000 0.536 61 S C -0.845 173.770 174.600 0.025 0.000 1.861 61 S CA 2.519 60.729 58.200 0.017 0.000 4.246 61 S CB -0.315 62.892 63.200 0.011 0.000 0.268 61 S HN 0.442 8.762 8.310 0.016 0.000 0.454 62 I N 0.535 121.120 120.570 0.024 0.000 2.809 62 I HA 0.048 4.246 4.170 0.047 0.000 0.301 62 I C -1.929 174.204 176.117 0.027 0.000 1.660 62 I CA 0.062 61.382 61.300 0.034 0.000 0.950 62 I CB 1.884 39.905 38.000 0.035 0.000 1.388 62 I HN -0.107 8.101 8.210 0.018 0.013 0.569 63 K N 2.507 122.931 120.400 0.040 0.000 2.274 63 K HA 0.184 4.514 4.320 0.017 0.000 0.219 63 K C 0.005 176.593 176.600 -0.019 0.000 1.058 63 K CA 0.601 56.905 56.287 0.029 0.000 0.920 63 K CB 2.000 34.543 32.500 0.072 0.000 1.124 63 K HN 0.105 8.392 8.250 0.063 0.000 0.464 64 K N -0.296 120.086 120.400 -0.029 0.000 2.615 64 K HA 0.142 4.323 4.320 -0.231 0.000 0.249 64 K C -2.255 174.165 176.600 -0.300 0.000 0.977 64 K CA -0.440 55.710 56.287 -0.228 0.000 0.833 64 K CB 2.537 34.837 32.500 -0.333 0.000 1.208 64 K HN -0.451 7.832 8.250 0.055 0.000 0.443 65 V N 6.067 125.808 119.914 -0.289 0.000 2.581 65 V HA 0.567 5.020 4.120 0.241 -0.188 0.303 65 V C -1.155 174.817 176.094 -0.203 0.000 1.041 65 V CA -2.393 59.873 62.300 -0.057 0.000 0.907 65 V CB 2.016 33.875 31.823 0.061 0.000 0.994 65 V HN 0.268 8.297 8.190 -0.269 0.000 0.442 66 W N 7.100 128.441 121.300 0.069 0.000 2.469 66 W HA 0.257 4.833 4.660 -0.141 0.000 0.320 66 W C -1.202 175.297 176.519 -0.033 0.000 1.086 66 W CA -1.175 56.131 57.345 -0.066 0.000 1.211 66 W CB 2.887 32.256 29.460 -0.151 0.000 1.298 66 W HN 1.242 9.829 8.180 0.886 0.124 0.525 67 T N 2.381 116.900 114.554 -0.058 0.000 2.797 67 T HA 0.446 5.043 4.350 0.230 -0.109 0.279 67 T C -1.365 173.192 174.700 -0.238 0.000 0.991 67 T CA -0.360 61.739 62.100 -0.002 0.000 0.979 67 T CB 1.438 70.298 68.868 -0.014 0.000 0.943 67 T HN 0.321 8.466 8.240 -0.159 0.000 0.444 68 F N 3.741 123.530 119.950 -0.269 0.000 2.546 68 F HA 0.319 4.926 4.527 -0.070 -0.121 0.320 68 F C -0.212 175.395 175.800 -0.322 0.000 1.076 68 F CA -2.274 55.467 58.000 -0.432 0.000 0.928 68 F CB 3.361 41.528 39.000 -1.390 0.000 1.189 68 F HN 1.141 9.476 8.300 0.249 0.114 0.465 69 G N -0.532 108.327 108.800 0.098 0.000 2.333 69 G HA2 0.070 4.167 3.960 0.228 0.000 0.288 69 G HA3 0.070 4.299 3.960 0.150 -0.179 0.288 69 G C -1.258 173.740 174.900 0.165 0.000 1.286 69 G CA 0.733 45.929 45.100 0.160 0.000 0.865 69 G HN 0.407 8.793 8.290 0.159 0.000 0.506 70 R N -1.302 119.291 120.500 0.155 0.000 2.313 70 R HA -0.137 4.250 4.340 0.078 0.000 0.199 70 R C -0.081 176.356 176.300 0.228 0.000 0.958 70 R CA 0.138 56.317 56.100 0.131 0.000 1.047 70 R CB 0.404 30.750 30.300 0.077 0.000 0.955 70 R HN -0.171 8.196 8.270 0.161 0.000 0.481 71 N N 0.907 119.719 118.700 0.187 0.000 2.488 71 N HA 0.124 4.938 4.740 0.123 0.000 0.274 71 N C -1.467 174.008 175.510 -0.060 0.000 1.111 71 N CA -2.156 50.956 53.050 0.103 0.000 0.974 71 N CB 1.891 40.399 38.487 0.034 0.000 1.089 71 N HN -0.430 7.953 8.380 0.150 0.087 0.465 72 P HA -0.026 3.277 4.420 -1.862 0.000 0.230 72 P C -0.869 176.197 177.300 -0.391 0.000 1.158 72 P CA 1.020 63.697 63.100 -0.704 0.000 0.769 72 P CB 0.087 31.607 31.700 -0.300 0.000 0.807 73 A N -3.090 119.607 122.820 -0.206 0.000 1.903 73 A HA -0.050 4.185 4.320 -0.142 0.000 0.213 73 A C 0.072 177.573 177.584 -0.139 0.000 1.185 73 A CA 0.597 52.550 52.037 -0.141 0.000 0.628 73 A CB -0.234 18.714 19.000 -0.086 0.000 0.830 73 A HN -0.029 8.122 8.150 -0.151 -0.091 0.446 74 C N -1.512 117.716 119.300 -0.120 0.000 2.431 74 C HA -0.291 4.112 4.460 -0.095 0.000 0.397 74 C C 0.551 175.461 174.990 -0.133 0.000 1.436 74 C CA 2.516 61.472 59.018 -0.103 0.000 1.596 74 C CB 0.868 28.581 27.740 -0.045 0.000 2.550 74 C HN -0.523 7.692 8.230 -0.104 -0.047 0.596 75 D N 2.797 123.098 120.400 -0.164 0.000 2.311 75 D HA -0.251 4.334 4.640 -0.092 0.000 0.212 75 D C -0.940 175.311 176.300 -0.082 0.000 0.972 75 D CA 2.490 56.408 54.000 -0.137 0.000 0.887 75 D CB 0.569 41.291 40.800 -0.130 0.000 0.915 75 D HN 0.036 8.298 8.370 -0.179 0.000 0.497 76 Y N -0.828 119.283 120.300 -0.315 0.000 2.326 76 Y HA 0.110 4.621 4.550 -0.064 0.000 0.329 76 Y C -2.399 173.535 175.900 0.057 0.000 0.973 76 Y CA -1.393 56.626 58.100 -0.137 0.000 1.162 76 Y CB 2.390 40.774 38.460 -0.127 0.000 1.147 76 Y HN -0.441 7.691 8.280 -0.148 0.059 0.456 77 H N 9.308 128.164 119.070 -0.357 0.000 2.640 77 H HA 0.346 4.968 4.556 -0.162 -0.163 0.297 77 H C -0.917 174.173 175.328 -0.397 0.000 1.073 77 H CA -1.254 54.630 56.048 -0.275 0.000 1.305 77 H CB 1.036 30.697 29.762 -0.169 0.000 1.404 77 H HN 0.372 8.523 8.280 -0.215 0.000 0.459 78 L N 3.485 124.581 121.223 -0.212 0.000 2.115 78 L HA -0.031 4.144 4.340 -0.275 0.000 0.200 78 L C -0.014 176.726 176.870 -0.216 0.000 1.094 78 L CA 1.247 55.971 54.840 -0.194 0.000 0.769 78 L CB 0.709 42.768 42.059 -0.001 0.000 0.931 78 L HN -0.186 8.015 8.230 -0.048 0.000 0.455 79 G N -3.516 105.155 108.800 -0.215 0.000 2.838 79 G HA2 -0.139 3.628 3.960 -0.322 0.000 0.118 79 G HA3 -0.139 3.736 3.960 -0.141 0.000 0.118 79 G C -2.022 172.788 174.900 -0.150 0.000 1.028 79 G CA -0.186 44.784 45.100 -0.218 0.000 1.360 79 G HN -0.005 8.195 8.290 -0.150 0.000 0.575 80 N N -1.419 117.244 118.700 -0.062 0.000 3.444 80 N HA -0.007 4.735 4.740 0.003 0.000 0.148 80 N C -1.823 173.690 175.510 0.006 0.000 1.071 80 N CA -0.330 52.709 53.050 -0.018 0.000 2.391 80 N CB -0.475 37.997 38.487 -0.026 0.000 1.507 80 N HN -0.074 8.276 8.380 -0.049 0.000 0.732 81 I N 0.131 120.715 120.570 0.023 0.000 2.471 81 I HA 0.059 4.238 4.170 0.015 0.000 0.286 81 I C 1.735 177.882 176.117 0.051 0.000 1.079 81 I CA -0.696 60.623 61.300 0.031 0.000 1.398 81 I CB -0.786 37.234 38.000 0.034 0.000 1.403 81 I HN -0.419 7.808 8.210 0.028 0.000 0.530 82 S N 9.420 125.143 115.700 0.037 0.000 2.374 82 S HA -0.351 4.145 4.470 0.043 0.000 0.227 82 S C 1.015 175.653 174.600 0.062 0.000 1.037 82 S CA 2.897 61.122 58.200 0.043 0.000 1.024 82 S CB 0.189 63.406 63.200 0.028 0.000 0.861 82 S HN 0.556 8.881 8.310 0.024 0.000 0.456 83 R N -0.509 120.031 120.500 0.065 0.000 2.075 83 R HA -0.140 4.249 4.340 0.081 0.000 0.232 83 R C -0.818 175.583 176.300 0.169 0.000 1.126 83 R CA 0.894 57.049 56.100 0.091 0.000 0.963 83 R CB -0.169 30.168 30.300 0.062 0.000 0.858 83 R HN 0.157 8.446 8.270 0.048 0.009 0.435 84 L N -3.305 118.034 121.223 0.194 0.000 2.452 84 L HA -0.152 4.592 4.340 0.673 0.000 0.267 84 L C 0.071 177.115 176.870 0.290 0.000 1.188 84 L CA -0.031 55.038 54.840 0.381 0.000 0.821 84 L CB 0.664 42.878 42.059 0.259 0.000 1.102 84 L HN -0.566 7.739 8.230 0.126 0.000 0.470 85 S N 0.082 115.973 115.700 0.318 0.000 2.713 85 S HA 0.085 4.628 4.470 0.121 0.000 0.283 85 S C 1.039 175.732 174.600 0.155 0.000 1.161 85 S CA -1.690 56.601 58.200 0.151 0.000 0.999 85 S CB 3.117 66.348 63.200 0.051 0.000 1.039 85 S HN -0.471 8.148 8.310 0.515 0.000 0.548 86 N N 0.537 119.298 118.700 0.101 0.000 2.049 86 N HA -0.320 4.480 4.740 0.100 0.000 0.198 86 N C -0.168 175.403 175.510 0.101 0.000 1.030 86 N CA 3.991 57.096 53.050 0.092 0.000 0.870 86 N CB 0.177 38.700 38.487 0.059 0.000 1.045 86 N HN 0.643 9.070 8.380 0.079 0.000 0.434 87 K N -3.956 116.498 120.400 0.089 0.000 2.562 87 K HA 0.388 4.820 4.320 0.084 -0.062 0.206 87 K C -0.777 175.896 176.600 0.122 0.000 1.033 87 K CA -1.468 54.871 56.287 0.086 0.000 1.029 87 K CB -0.493 32.039 32.500 0.054 0.000 1.393 87 K HN -0.811 7.483 8.250 0.073 0.000 0.539 88 H N 4.176 123.322 119.070 0.126 0.000 2.321 88 H HA -0.269 4.417 4.556 0.217 0.000 0.300 88 H C -0.672 174.867 175.328 0.352 0.000 1.087 88 H CA 4.331 60.532 56.048 0.254 0.000 1.319 88 H CB 1.101 31.099 29.762 0.393 0.000 1.379 88 H HN 0.002 8.446 8.280 0.272 0.000 0.501 89 F N -9.094 111.069 119.950 0.355 0.000 2.643 89 F HA 0.496 5.229 4.527 0.171 -0.104 0.314 89 F C -2.976 173.035 175.800 0.351 0.000 1.096 89 F CA -2.477 55.671 58.000 0.246 0.000 0.953 89 F CB 2.364 41.450 39.000 0.143 0.000 1.345 89 F HN -0.363 7.937 8.300 -0.001 0.000 0.468 90 Q N -0.525 119.521 119.800 0.410 0.000 2.359 90 Q HA 0.958 5.863 4.340 0.654 -0.173 0.274 90 Q C -1.947 174.310 176.000 0.427 0.000 1.074 90 Q CA -1.724 54.346 55.803 0.445 0.000 0.810 90 Q CB 5.425 34.324 28.738 0.268 0.000 1.342 90 Q HN 1.091 9.482 8.270 0.381 0.108 0.427 91 I N 2.940 123.872 120.570 0.603 0.000 2.436 91 I HA 0.294 4.715 4.170 0.288 -0.077 0.289 91 I C -1.722 174.690 176.117 0.493 0.000 1.010 91 I CA -0.989 60.584 61.300 0.455 0.000 1.098 91 I CB 2.186 40.432 38.000 0.411 0.000 1.266 91 I HN 1.106 9.691 8.210 0.843 0.131 0.434 92 L N 3.078 124.493 121.223 0.320 0.000 2.329 92 L HA 0.642 5.181 4.340 0.332 0.000 0.279 92 L C -2.402 174.628 176.870 0.267 0.000 1.014 92 L CA -1.929 53.080 54.840 0.281 0.000 0.814 92 L CB 2.514 44.672 42.059 0.166 0.000 1.257 92 L HN 0.598 8.879 8.230 0.238 0.092 0.424 93 L N 2.313 123.720 121.223 0.308 0.000 2.313 93 L HA 0.443 4.912 4.340 0.215 0.000 0.283 93 L C -1.678 175.300 176.870 0.180 0.000 1.013 93 L CA -1.247 53.752 54.840 0.265 0.000 0.816 93 L CB 2.718 45.005 42.059 0.379 0.000 1.236 93 L HN -0.238 8.180 8.230 0.314 0.000 0.419 94 G N 3.247 112.132 108.800 0.141 0.000 2.704 94 G HA2 0.017 4.040 3.960 0.105 0.000 0.118 94 G HA3 0.017 4.028 3.960 0.085 0.000 0.118 94 G C -2.586 172.363 174.900 0.081 0.000 1.197 94 G CA 1.018 46.179 45.100 0.102 0.000 1.152 94 G HN -0.054 8.320 8.290 0.140 0.000 0.571 95 E N -1.903 118.332 120.200 0.059 0.000 6.260 95 E HA -0.395 3.977 4.350 0.036 0.000 0.174 95 E C -0.864 175.759 176.600 0.039 0.000 1.475 95 E CA 1.850 58.276 56.400 0.044 0.000 2.515 95 E CB 0.390 30.116 29.700 0.045 0.000 1.897 95 E HN 0.116 8.509 8.360 0.055 0.000 0.457 96 D N 2.004 122.421 120.400 0.029 0.000 3.085 96 D HA 0.040 4.691 4.640 0.018 0.000 0.243 96 D C -0.112 176.200 176.300 0.021 0.000 1.232 96 D CA 0.495 54.507 54.000 0.020 0.000 0.913 96 D CB -0.924 39.883 40.800 0.012 0.000 1.108 96 D HN 0.242 8.628 8.370 0.027 0.000 0.468 97 G N -0.449 108.371 108.800 0.034 0.000 2.270 97 G HA2 -0.419 3.567 3.960 0.044 0.000 0.224 97 G HA3 -0.419 3.551 3.960 0.016 0.000 0.224 97 G C -1.196 173.741 174.900 0.061 0.000 1.079 97 G CA -0.093 45.029 45.100 0.038 0.000 0.807 97 G HN -0.347 7.883 8.290 0.044 0.086 0.492 98 N N -2.117 116.628 118.700 0.076 0.000 2.647 98 N HA 0.389 5.175 4.740 0.077 0.000 0.266 98 N C -2.378 173.188 175.510 0.094 0.000 1.373 98 N CA -0.554 52.541 53.050 0.074 0.000 0.807 98 N CB 4.232 42.748 38.487 0.047 0.000 1.513 98 N HN -0.372 8.054 8.380 0.077 0.000 0.505 99 L N -1.079 120.191 121.223 0.079 0.000 2.334 99 L HA 0.126 4.538 4.340 0.120 0.000 0.270 99 L C -2.214 174.697 176.870 0.068 0.000 1.018 99 L CA -0.800 54.092 54.840 0.085 0.000 0.811 99 L CB 2.579 44.672 42.059 0.056 0.000 1.271 99 L HN 0.129 8.395 8.230 0.060 0.000 0.443 100 L N -0.165 121.110 121.223 0.088 0.000 2.388 100 L HA 0.900 5.504 4.340 0.048 -0.235 0.264 100 L C -1.730 175.191 176.870 0.085 0.000 0.998 100 L CA -1.646 53.237 54.840 0.073 0.000 0.817 100 L CB 4.797 46.902 42.059 0.077 0.000 1.338 100 L HN 0.856 9.065 8.230 0.121 0.094 0.414 101 L N 1.429 122.685 121.223 0.056 0.000 2.313 101 L HA 0.253 4.649 4.340 0.093 0.000 0.283 101 L C -1.799 175.113 176.870 0.070 0.000 1.013 101 L CA -0.679 54.196 54.840 0.058 0.000 0.816 101 L CB 2.032 44.091 42.059 -0.000 0.000 1.236 101 L HN 0.543 8.688 8.230 0.036 0.107 0.419 102 N N 4.141 122.913 118.700 0.119 0.000 2.443 102 N HA 0.452 5.474 4.740 0.072 -0.239 0.269 102 N C -1.581 174.015 175.510 0.143 0.000 0.985 102 N CA -1.844 51.273 53.050 0.112 0.000 0.921 102 N CB 3.501 42.062 38.487 0.122 0.000 1.195 102 N HN 1.042 9.418 8.380 0.164 0.102 0.492 103 D N 3.999 124.457 120.400 0.096 0.000 2.308 103 D HA 0.119 4.887 4.640 0.214 0.000 0.251 103 D C -0.700 175.659 176.300 0.098 0.000 1.127 103 D CA -0.411 53.660 54.000 0.119 0.000 0.876 103 D CB 0.284 41.108 40.800 0.040 0.000 1.176 103 D HN -0.146 8.255 8.370 0.053 0.000 0.446 104 I N -6.462 114.182 120.570 0.123 0.000 3.007 104 I HA 0.373 4.564 4.170 0.035 0.000 0.333 104 I C -1.234 174.871 176.117 -0.020 0.000 1.489 104 I CA -1.372 59.964 61.300 0.059 0.000 0.906 104 I CB -0.288 37.765 38.000 0.088 0.000 1.702 104 I HN -0.414 7.921 8.210 0.208 0.000 0.548 105 S N 1.494 117.115 115.700 -0.131 0.000 2.651 105 S HA 0.403 4.635 4.470 -0.361 0.021 0.291 105 S C 0.844 175.348 174.600 -0.160 0.000 1.141 105 S CA -1.681 56.291 58.200 -0.380 0.000 1.027 105 S CB 2.145 64.689 63.200 -1.094 0.000 1.043 105 S HN -0.670 7.597 8.310 -0.072 0.000 0.530 106 T N 2.698 117.184 114.554 -0.113 0.000 2.821 106 T HA -0.165 4.179 4.350 -0.009 0.000 0.267 106 T C 0.360 175.078 174.700 0.031 0.000 1.046 106 T CA 3.334 65.425 62.100 -0.014 0.000 1.139 106 T CB -0.103 68.775 68.868 0.016 0.000 0.871 106 T HN 0.433 8.582 8.240 -0.152 0.000 0.454 107 N N -1.350 117.392 118.700 0.070 0.000 2.356 107 N HA -0.002 4.824 4.740 0.143 0.000 0.178 107 N C -1.300 174.383 175.510 0.288 0.000 1.075 107 N CA -0.392 52.766 53.050 0.179 0.000 0.889 107 N CB 0.341 38.959 38.487 0.219 0.000 0.999 107 N HN 0.005 8.402 8.380 0.029 0.000 0.464 108 G N -1.817 107.120 108.800 0.228 0.000 2.406 108 G HA2 -0.213 3.758 3.960 0.018 0.000 0.680 108 G HA3 -0.213 3.818 3.960 0.118 0.000 0.680 108 G C -2.184 172.991 174.900 0.458 0.000 1.338 108 G CA -0.528 44.690 45.100 0.196 0.000 0.941 108 G HN -0.771 7.475 8.290 0.074 0.089 0.633 109 T N 1.643 116.281 114.554 0.141 0.000 2.829 109 T HA 0.419 5.138 4.350 0.616 0.000 0.280 109 T C -1.539 173.193 174.700 0.053 0.000 0.999 109 T CA 0.290 62.565 62.100 0.292 0.000 0.983 109 T CB 2.215 71.180 68.868 0.162 0.000 0.968 109 T HN 0.291 8.456 8.240 -0.126 0.000 0.446 110 W N 3.434 124.717 121.300 -0.028 0.000 2.627 110 W HA 0.342 5.105 4.660 -0.028 -0.119 0.339 110 W C -1.137 175.326 176.519 -0.093 0.000 1.058 110 W CA -1.356 55.960 57.345 -0.049 0.000 1.223 110 W CB 4.175 33.610 29.460 -0.041 0.000 1.389 110 W HN 1.269 9.661 8.180 0.514 0.097 0.541 111 L N -0.340 120.932 121.223 0.081 0.000 2.342 111 L HA 0.648 5.187 4.340 -0.004 -0.202 0.276 111 L C 0.039 176.939 176.870 0.050 0.000 0.997 111 L CA -1.187 53.662 54.840 0.016 0.000 0.838 111 L CB 2.596 44.629 42.059 -0.043 0.000 1.224 111 L HN 0.895 9.021 8.230 0.037 0.127 0.416 112 N N 7.053 125.778 118.700 0.041 0.000 2.716 112 N HA -0.402 4.353 4.740 0.025 0.000 0.250 112 N C -0.041 175.516 175.510 0.078 0.000 1.033 112 N CA 1.605 54.678 53.050 0.039 0.000 0.727 112 N CB -1.514 36.982 38.487 0.015 0.000 0.950 112 N HN 0.742 9.133 8.380 0.019 0.000 0.541 113 G N -5.060 103.831 108.800 0.151 0.000 2.199 113 G HA2 -0.554 3.524 3.960 0.197 0.000 0.254 113 G HA3 -0.554 3.478 3.960 0.119 0.000 0.254 113 G C -1.079 174.024 174.900 0.339 0.000 0.982 113 G CA 0.107 45.332 45.100 0.208 0.000 0.632 113 G HN 0.232 8.616 8.290 0.172 0.009 0.529 114 Q N 1.791 121.725 119.800 0.223 0.000 2.347 114 Q HA 0.115 4.522 4.340 0.112 0.000 0.262 114 Q C -1.224 174.660 176.000 -0.194 0.000 0.980 114 Q CA -1.304 54.541 55.803 0.070 0.000 0.867 114 Q CB 1.892 30.631 28.738 0.002 0.000 1.242 114 Q HN 0.150 8.297 8.270 0.162 0.219 0.453 115 K N 7.516 127.599 120.400 -0.528 0.000 2.339 115 K HA 0.004 3.400 4.320 -1.780 -0.143 0.286 115 K C -0.597 175.653 176.600 -0.583 0.000 1.050 115 K CA -0.042 55.526 56.287 -1.198 0.000 0.956 115 K CB 0.083 31.775 32.500 -1.346 0.000 0.990 115 K HN 0.437 8.556 8.250 -0.218 0.000 0.475 116 V N 2.013 121.623 119.914 -0.508 0.000 3.096 116 V HA 0.313 4.300 4.120 -0.222 0.000 0.319 116 V C -1.290 174.658 176.094 -0.243 0.000 1.082 116 V CA -2.525 59.609 62.300 -0.277 0.000 1.022 116 V CB 2.503 34.216 31.823 -0.182 0.000 1.103 116 V HN -0.137 7.685 8.190 -0.613 0.000 0.455 117 E N 1.267 121.378 120.200 -0.149 0.000 2.366 117 E HA -0.068 4.209 4.350 -0.123 0.000 0.266 117 E C -0.666 175.883 176.600 -0.085 0.000 1.015 117 E CA 0.039 56.373 56.400 -0.109 0.000 0.906 117 E CB 0.770 30.428 29.700 -0.070 0.000 0.979 117 E HN 0.127 8.412 8.360 -0.124 0.000 0.443 118 K N 5.168 125.521 120.400 -0.077 0.000 2.402 118 K HA -0.323 4.265 4.320 -0.041 -0.293 0.265 118 K C 0.023 176.613 176.600 -0.017 0.000 0.978 118 K CA 1.610 57.871 56.287 -0.043 0.000 0.913 118 K CB 0.713 33.193 32.500 -0.033 0.000 0.954 118 K HN 0.151 8.348 8.250 -0.088 0.000 0.511 119 N N -1.766 116.938 118.700 0.006 0.000 2.685 119 N HA -0.499 4.402 4.740 0.037 -0.139 0.251 119 N C -1.162 174.356 175.510 0.013 0.000 1.020 119 N CA 1.419 54.480 53.050 0.019 0.000 0.762 119 N CB -1.512 36.984 38.487 0.015 0.000 0.958 119 N HN 0.556 8.810 8.380 0.014 0.134 0.539 120 S N -1.132 114.571 115.700 0.005 0.000 2.537 120 S HA 0.207 4.679 4.470 0.003 0.000 0.301 120 S C -1.324 173.282 174.600 0.010 0.000 1.092 120 S CA -1.364 56.836 58.200 -0.000 0.000 1.048 120 S CB 2.867 66.055 63.200 -0.021 0.000 1.053 120 S HN -0.174 8.456 8.310 0.002 -0.319 0.501 121 N N 5.519 124.227 118.700 0.013 0.000 2.472 121 N HA 0.102 4.989 4.740 0.034 -0.127 0.277 121 N C -1.035 174.480 175.510 0.009 0.000 1.081 121 N CA 0.529 53.593 53.050 0.022 0.000 0.973 121 N CB 1.045 39.548 38.487 0.028 0.000 1.105 121 N HN 0.363 8.749 8.380 0.010 0.000 0.470 122 Q N 1.908 121.714 119.800 0.010 0.000 2.394 122 Q HA 0.383 4.719 4.340 -0.007 0.000 0.273 122 Q C -1.415 174.588 176.000 0.004 0.000 1.089 122 Q CA -1.796 54.005 55.803 -0.003 0.000 0.812 122 Q CB 3.718 32.444 28.738 -0.020 0.000 1.353 122 Q HN -0.050 8.304 8.270 0.022 -0.071 0.438 123 L N 2.929 124.151 121.223 -0.002 0.000 2.416 123 L HA 0.071 4.418 4.340 0.012 0.000 0.272 123 L C 0.246 177.112 176.870 -0.007 0.000 1.161 123 L CA 0.183 55.024 54.840 0.002 0.000 0.845 123 L CB 1.109 43.168 42.059 -0.001 0.000 1.119 123 L HN 0.318 8.544 8.230 -0.007 0.000 0.464 124 L N 7.329 128.551 121.223 -0.002 0.000 2.473 124 L HA 0.033 4.358 4.340 -0.024 0.000 0.268 124 L C -1.629 175.226 176.870 -0.026 0.000 1.215 124 L CA 1.194 56.024 54.840 -0.016 0.000 0.823 124 L CB 0.822 42.875 42.059 -0.011 0.000 1.099 124 L HN -0.062 8.174 8.230 0.009 0.000 0.483 125 S N 1.818 117.494 115.700 -0.040 0.000 2.566 125 S HA 0.150 4.596 4.470 -0.040 0.000 0.298 125 S C -1.168 173.392 174.600 -0.067 0.000 1.083 125 S CA -0.867 57.305 58.200 -0.047 0.000 0.978 125 S CB 1.668 64.841 63.200 -0.045 0.000 1.073 125 S HN -0.146 8.137 8.310 -0.046 0.000 0.491 126 Q N 2.922 122.675 119.800 -0.078 0.000 2.286 126 Q HA -0.090 4.168 4.340 -0.137 0.000 0.267 126 Q C 0.942 176.853 176.000 -0.148 0.000 1.028 126 Q CA 1.374 57.104 55.803 -0.123 0.000 0.901 126 Q CB 0.286 28.954 28.738 -0.116 0.000 1.183 126 Q HN 0.486 8.718 8.270 -0.065 0.000 0.392 127 G N 5.024 113.691 108.800 -0.222 0.000 2.233 127 G HA2 -0.436 3.552 3.960 -0.228 0.000 0.270 127 G HA3 -0.436 3.385 3.960 -0.233 0.000 0.270 127 G C -0.729 174.144 174.900 -0.046 0.000 1.011 127 G CA 0.473 45.457 45.100 -0.193 0.000 0.762 127 G HN 0.504 8.637 8.290 -0.261 0.000 0.511 128 D N -0.483 119.885 120.400 -0.053 0.000 2.319 128 D HA -0.234 4.382 4.640 -0.039 0.000 0.235 128 D C -1.220 175.062 176.300 -0.031 0.000 1.304 128 D CA 1.924 55.898 54.000 -0.043 0.000 0.894 128 D CB 1.393 42.158 40.800 -0.057 0.000 1.183 128 D HN -0.680 7.601 8.370 -0.075 0.043 0.472 129 E N -2.210 117.961 120.200 -0.048 0.000 2.321 129 E HA 0.652 5.105 4.350 -0.073 -0.147 0.278 129 E C -1.007 175.533 176.600 -0.100 0.000 0.902 129 E CA -0.836 55.526 56.400 -0.063 0.000 0.758 129 E CB 3.783 33.464 29.700 -0.031 0.000 1.213 129 E HN 0.066 8.397 8.360 -0.048 0.000 0.426 130 I N 4.982 125.444 120.570 -0.180 0.000 2.378 130 I HA 0.709 5.001 4.170 -0.137 -0.204 0.291 130 I C -0.495 175.498 176.117 -0.207 0.000 0.992 130 I CA -1.612 59.546 61.300 -0.236 0.000 1.154 130 I CB 2.092 39.795 38.000 -0.495 0.000 1.315 130 I HN 0.926 8.898 8.210 -0.202 0.117 0.448 131 T N 9.658 124.177 114.554 -0.059 0.000 2.829 131 T HA 0.720 5.173 4.350 -0.112 -0.170 0.282 131 T C -0.839 173.862 174.700 0.002 0.000 0.990 131 T CA -1.280 60.793 62.100 -0.045 0.000 1.028 131 T CB 0.902 69.763 68.868 -0.011 0.000 0.951 131 T HN 0.960 9.075 8.240 0.040 0.149 0.460 132 V N -1.389 118.447 119.914 -0.130 0.000 3.114 132 V HA 0.486 4.685 4.120 0.131 0.000 0.308 132 V C -0.537 175.437 176.094 -0.200 0.000 1.168 132 V CA -3.193 59.004 62.300 -0.172 0.000 1.015 132 V CB 3.430 34.845 31.823 -0.680 0.000 1.050 132 V HN 0.937 8.908 8.190 -0.162 0.122 0.433 133 G N 0.834 109.593 108.800 -0.068 0.000 2.171 133 G HA2 -0.401 3.625 3.960 0.110 0.000 0.238 133 G HA3 -0.401 3.629 3.960 -0.066 -0.110 0.238 133 G C -0.975 173.840 174.900 -0.142 0.000 1.039 133 G CA 0.345 45.428 45.100 -0.029 0.000 0.759 133 G HN 0.469 8.852 8.290 0.154 0.000 0.501 134 V N -1.079 118.646 119.914 -0.315 0.000 2.715 134 V HA -0.249 3.602 4.120 -0.449 0.000 0.299 134 V C 0.625 176.569 176.094 -0.250 0.000 1.054 134 V CA 2.093 64.076 62.300 -0.528 0.000 1.077 134 V CB -0.509 30.470 31.823 -1.406 0.000 0.972 134 V HN -0.140 7.877 8.190 -0.287 0.000 0.484 135 G N 6.511 115.196 108.800 -0.193 0.000 3.611 135 G HA2 -0.084 3.839 3.960 -0.062 0.000 0.217 135 G HA3 -0.084 3.848 3.960 -0.047 0.000 0.217 135 G C -1.416 173.442 174.900 -0.070 0.000 1.023 135 G CA -0.013 45.037 45.100 -0.084 0.000 0.887 135 G HN 0.308 8.458 8.290 -0.235 0.000 0.420 136 V N 2.194 122.059 119.914 -0.081 0.000 2.531 136 V HA 0.211 4.299 4.120 -0.053 0.000 0.301 136 V C 0.027 176.072 176.094 -0.081 0.000 1.034 136 V CA -1.345 60.917 62.300 -0.063 0.000 0.865 136 V CB 1.728 33.526 31.823 -0.042 0.000 0.995 136 V HN -0.547 7.583 8.190 -0.100 0.000 0.424 137 E N 7.997 128.155 120.200 -0.070 0.000 2.130 137 E HA -0.355 3.939 4.350 -0.094 0.000 0.196 137 E C 0.887 177.446 176.600 -0.067 0.000 0.998 137 E CA 3.196 59.552 56.400 -0.073 0.000 0.806 137 E CB -0.017 29.651 29.700 -0.054 0.000 0.738 137 E HN 0.712 9.037 8.360 -0.058 0.000 0.459 138 S N -3.459 112.210 115.700 -0.053 0.000 2.605 138 S HA -0.008 4.435 4.470 -0.046 0.000 0.217 138 S C -0.686 173.886 174.600 -0.047 0.000 0.958 138 S CA 1.064 59.237 58.200 -0.045 0.000 0.919 138 S CB 0.089 63.269 63.200 -0.033 0.000 0.780 138 S HN -0.107 8.155 8.310 -0.048 0.020 0.507 139 D N 0.668 121.033 120.400 -0.059 0.000 2.623 139 D HA 0.250 4.865 4.640 -0.042 0.000 0.252 139 D C -1.864 174.389 176.300 -0.078 0.000 1.294 139 D CA -0.241 53.727 54.000 -0.054 0.000 0.824 139 D CB 0.321 41.097 40.800 -0.039 0.000 1.070 139 D HN 0.059 8.183 8.370 -0.070 0.204 0.487 140 I N -0.987 119.523 120.570 -0.100 0.000 2.412 140 I HA 0.417 4.766 4.170 -0.150 -0.268 0.296 140 I C -0.931 175.124 176.117 -0.103 0.000 0.987 140 I CA -0.815 60.404 61.300 -0.136 0.000 1.180 140 I CB 2.233 40.121 38.000 -0.187 0.000 1.340 140 I HN -0.718 7.372 8.210 -0.089 0.067 0.455 141 L N 6.481 127.639 121.223 -0.110 0.000 2.362 141 L HA 0.408 4.713 4.340 -0.058 0.000 0.275 141 L C -2.062 174.754 176.870 -0.089 0.000 0.998 141 L CA -1.228 53.566 54.840 -0.076 0.000 0.820 141 L CB 4.195 46.225 42.059 -0.048 0.000 1.270 141 L HN 1.210 9.236 8.230 -0.139 0.120 0.415 142 S N 3.454 119.116 115.700 -0.063 0.000 2.578 142 S HA 0.598 5.161 4.470 -0.103 -0.155 0.301 142 S C -1.762 172.805 174.600 -0.054 0.000 1.091 142 S CA -1.548 56.609 58.200 -0.072 0.000 1.032 142 S CB 1.660 64.827 63.200 -0.056 0.000 1.064 142 S HN 0.265 8.548 8.310 -0.044 0.000 0.508 143 L N 1.866 123.030 121.223 -0.098 0.000 2.393 143 L HA 0.342 4.670 4.340 -0.021 0.000 0.260 143 L C -1.732 175.084 176.870 -0.091 0.000 1.002 143 L CA -1.607 53.182 54.840 -0.085 0.000 0.818 143 L CB 4.635 46.607 42.059 -0.145 0.000 1.369 143 L HN 0.632 8.676 8.230 -0.134 0.105 0.412 144 V N 1.340 121.224 119.914 -0.049 0.000 2.628 144 V HA 0.487 4.751 4.120 -0.011 -0.150 0.306 144 V C -0.971 175.137 176.094 0.024 0.000 1.045 144 V CA -1.395 60.908 62.300 0.004 0.000 0.905 144 V CB 2.821 34.686 31.823 0.070 0.000 0.997 144 V HN 1.083 9.128 8.190 -0.038 0.123 0.436 145 I N 5.090 125.688 120.570 0.048 0.000 2.339 145 I HA 0.281 4.594 4.170 0.008 -0.138 0.290 145 I C -1.627 174.595 176.117 0.174 0.000 0.994 145 I CA -0.818 60.507 61.300 0.042 0.000 1.191 145 I CB 1.414 39.381 38.000 -0.055 0.000 1.343 145 I HN 1.067 9.168 8.210 0.031 0.128 0.458 146 F N 7.927 127.821 119.950 -0.093 0.000 2.361 146 F HA 0.362 4.855 4.527 -0.058 0.000 0.364 146 F C -1.073 174.678 175.800 -0.081 0.000 1.117 146 F CA -1.645 56.312 58.000 -0.071 0.000 1.071 146 F CB 1.893 40.859 39.000 -0.057 0.000 1.188 146 F HN 1.127 9.423 8.300 0.211 0.131 0.464 147 I N 5.159 125.683 120.570 -0.077 0.000 2.441 147 I HA -0.106 4.031 4.170 -0.055 0.000 0.287 147 I C -0.657 175.441 176.117 -0.032 0.000 1.049 147 I CA -0.181 61.082 61.300 -0.061 0.000 1.381 147 I CB 0.455 38.413 38.000 -0.070 0.000 1.409 147 I HN 0.293 8.378 8.210 -0.207 0.000 0.523 148 N N 7.903 126.597 118.700 -0.010 0.000 2.405 148 N HA -0.080 4.683 4.740 0.039 0.000 0.260 148 N C 0.344 175.898 175.510 0.073 0.000 1.152 148 N CA -0.034 53.034 53.050 0.031 0.000 0.948 148 N CB 0.368 38.860 38.487 0.008 0.000 1.111 148 N HN -0.288 8.065 8.380 -0.045 0.000 0.485 149 D N 6.809 127.238 120.400 0.048 0.000 2.221 149 D HA -0.353 4.311 4.640 0.040 0.000 0.204 149 D C 1.670 178.017 176.300 0.080 0.000 0.982 149 D CA 3.582 57.610 54.000 0.047 0.000 0.857 149 D CB 0.231 41.044 40.800 0.021 0.000 0.934 149 D HN 0.314 8.704 8.370 0.032 0.000 0.475 150 K N -0.972 119.489 120.400 0.102 0.000 2.032 150 K HA -0.232 4.134 4.320 0.077 0.000 0.209 150 K C 2.265 178.964 176.600 0.165 0.000 1.048 150 K CA 2.896 59.253 56.287 0.117 0.000 0.927 150 K CB -0.626 31.949 32.500 0.125 0.000 0.712 150 K HN 0.112 8.389 8.250 0.094 0.030 0.441 151 F N -0.505 119.453 119.950 0.014 0.000 2.126 151 F HA -0.363 4.177 4.527 0.022 0.000 0.299 151 F C 1.982 177.789 175.800 0.012 0.000 1.096 151 F CA 3.307 61.318 58.000 0.018 0.000 1.255 151 F CB -0.036 38.977 39.000 0.021 0.000 0.997 151 F HN -0.670 7.834 8.300 0.340 0.000 0.479 152 K N -1.496 118.992 120.400 0.148 0.000 2.025 152 K HA -0.447 3.900 4.320 0.045 0.000 0.207 152 K C 2.468 179.072 176.600 0.006 0.000 1.049 152 K CA 3.672 59.992 56.287 0.057 0.000 0.933 152 K CB -0.392 32.141 32.500 0.055 0.000 0.714 152 K HN -0.735 7.630 8.250 0.192 0.000 0.438 153 Q N -0.498 119.312 119.800 0.016 0.000 2.135 153 Q HA -0.310 4.028 4.340 -0.003 0.000 0.204 153 Q C 2.392 178.376 176.000 -0.027 0.000 0.981 153 Q CA 3.230 59.032 55.803 -0.001 0.000 0.856 153 Q CB -0.105 28.640 28.738 0.012 0.000 0.902 153 Q HN -0.085 8.210 8.270 0.042 0.000 0.425 154 C N -0.445 118.823 119.300 -0.053 0.000 2.432 154 C HA -0.390 4.031 4.460 -0.064 0.000 0.277 154 C C 1.723 176.646 174.990 -0.111 0.000 1.249 154 C CA 4.689 63.649 59.018 -0.096 0.000 1.725 154 C CB -0.212 27.427 27.740 -0.168 0.000 2.028 154 C HN -0.214 7.895 8.230 -0.040 0.098 0.477 155 L N -0.352 120.792 121.223 -0.132 0.000 2.046 155 L HA -0.440 3.827 4.340 -0.121 0.000 0.208 155 L C 1.530 178.364 176.870 -0.059 0.000 1.077 155 L CA 3.392 58.168 54.840 -0.106 0.000 0.747 155 L CB 0.167 42.169 42.059 -0.096 0.000 0.896 155 L HN -0.505 7.637 8.230 -0.147 0.000 0.432 156 E N -1.501 118.674 120.200 -0.042 0.000 2.160 156 E HA -0.345 3.991 4.350 -0.023 0.000 0.195 156 E C 1.328 177.912 176.600 -0.026 0.000 0.991 156 E CA 2.381 58.765 56.400 -0.026 0.000 0.810 156 E CB 0.122 29.812 29.700 -0.017 0.000 0.742 156 E HN -0.406 7.928 8.360 -0.043 0.000 0.466 157 Q N -3.157 116.623 119.800 -0.032 0.000 2.250 157 Q HA -0.094 4.233 4.340 -0.021 0.000 0.200 157 Q C -0.639 175.341 176.000 -0.032 0.000 0.941 157 Q CA 0.472 56.259 55.803 -0.028 0.000 0.872 157 Q CB 1.272 29.995 28.738 -0.026 0.000 0.965 157 Q HN -0.673 7.454 8.270 -0.039 0.120 0.480 158 N N -1.649 117.023 118.700 -0.046 0.000 2.536 158 N HA -0.388 4.314 4.740 -0.063 0.000 0.299 158 N C -1.030 174.458 175.510 -0.036 0.000 1.309 158 N CA 0.673 53.694 53.050 -0.047 0.000 0.696 158 N CB -1.566 36.897 38.487 -0.039 0.000 0.965 158 N HN 0.117 8.271 8.380 -0.056 0.193 0.530 159 K N 1.991 122.368 120.400 -0.039 0.000 2.237 159 K HA -0.018 4.288 4.320 -0.023 0.000 0.270 159 K C -0.021 176.565 176.600 -0.024 0.000 1.015 159 K CA -0.103 56.167 56.287 -0.028 0.000 0.949 159 K CB 0.969 33.453 32.500 -0.027 0.000 0.976 159 K HN 0.082 8.302 8.250 -0.050 0.000 0.472 160 V N 1.040 120.944 119.914 -0.018 0.000 2.439 160 V HA 0.154 4.265 4.120 -0.016 0.000 0.282 160 V C -0.133 175.954 176.094 -0.012 0.000 1.039 160 V CA -1.098 61.193 62.300 -0.015 0.000 0.913 160 V CB 0.827 32.643 31.823 -0.012 0.000 0.983 160 V HN -0.094 8.086 8.190 -0.016 0.000 0.460 161 D N 6.200 126.594 120.400 -0.011 0.000 2.396 161 D HA 0.120 4.755 4.640 -0.008 0.000 0.225 161 D C -0.711 175.585 176.300 -0.006 0.000 1.121 161 D CA -0.119 53.876 54.000 -0.008 0.000 0.853 161 D CB 0.375 41.170 40.800 -0.008 0.000 1.043 161 D HN 0.152 8.515 8.370 -0.012 0.000 0.500 162 R N 2.934 123.430 120.500 -0.006 0.000 2.628 162 R HA 0.290 4.627 4.340 -0.004 0.000 0.288 162 R C -0.522 175.775 176.300 -0.004 0.000 0.980 162 R CA -0.578 55.519 56.100 -0.005 0.000 0.891 162 R CB 2.401 32.698 30.300 -0.005 0.000 1.188 162 R HN 0.060 8.327 8.270 -0.006 0.000 0.450 163 I N 2.490 123.058 120.570 -0.003 0.000 2.396 163 I HA 0.023 4.191 4.170 -0.003 0.000 0.289 163 I C 0.383 176.498 176.117 -0.003 0.000 1.056 163 I CA 0.333 61.632 61.300 -0.003 0.000 1.365 163 I CB 0.181 38.180 38.000 -0.002 0.000 1.407 163 I HN 0.335 8.543 8.210 -0.003 0.000 0.509 164 R N 0.000 120.499 120.500 -0.002 0.000 2.786 164 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 164 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 164 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 164 R HN 0.000 8.269 8.270 -0.002 0.000 0.535