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 2db5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLGN EDFNSVIQQM AQGRQIEYID IERPSTGGLG FSVVALRSQN DATA SEQUENCE LGKVDIFVKD VQPGSVADRD QRLKENDQIL AINHTPLDQN ISHQQAIALL DATA SEQUENCE QQTTGSLRLI VAREPVHTKS STSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N -0.053 115.647 115.700 0.000 0.000 2.548 2 S HA 0.486 4.956 4.470 -0.001 0.000 0.286 2 S C -1.136 173.464 174.600 -0.001 0.000 1.098 2 S CA 0.067 58.267 58.200 -0.001 0.000 0.930 2 S CB 2.099 65.298 63.200 -0.002 0.000 1.070 2 S HN 0.042 8.352 8.310 0.001 0.000 0.480 3 S N 1.753 117.452 115.700 -0.001 0.000 2.607 3 S HA 0.209 4.678 4.470 -0.000 0.000 0.273 3 S C -1.031 173.568 174.600 -0.002 0.000 1.148 3 S CA 0.096 58.295 58.200 -0.001 0.000 0.833 3 S CB 0.842 64.042 63.200 0.001 0.000 1.130 3 S HN 0.078 8.386 8.310 -0.002 0.000 0.470 4 G N 2.072 110.871 108.800 -0.001 0.000 2.732 4 G HA2 0.374 4.333 3.960 -0.003 0.000 0.295 4 G HA3 0.374 4.333 3.960 -0.002 0.000 0.295 4 G C -1.437 173.463 174.900 0.000 0.000 1.456 4 G CA 0.468 45.567 45.100 -0.002 0.000 1.050 4 G HN 0.193 8.483 8.290 -0.000 0.000 0.525 5 S N 0.549 116.249 115.700 0.001 0.000 2.671 5 S HA 0.081 4.553 4.470 0.003 0.000 0.277 5 S C -0.397 174.205 174.600 0.003 0.000 1.165 5 S CA -0.097 58.104 58.200 0.003 0.000 0.822 5 S CB 1.897 65.100 63.200 0.005 0.000 1.150 5 S HN 0.007 8.317 8.310 -0.001 0.000 0.479 6 S N 2.714 118.417 115.700 0.005 0.000 2.695 6 S HA 0.175 4.648 4.470 0.005 0.000 0.275 6 S C -0.084 174.522 174.600 0.011 0.000 1.203 6 S CA -0.748 57.456 58.200 0.007 0.000 1.061 6 S CB -0.328 62.876 63.200 0.006 0.000 1.152 6 S HN 0.275 8.588 8.310 0.006 0.000 0.495 7 G N 4.829 113.636 108.800 0.013 0.000 2.713 7 G HA2 -0.093 3.882 3.960 0.025 0.000 0.215 7 G HA3 -0.093 3.882 3.960 0.024 0.000 0.215 7 G C -1.482 173.432 174.900 0.023 0.000 1.265 7 G CA -0.463 44.650 45.100 0.021 0.000 1.204 7 G HN -0.145 8.150 8.290 0.008 0.000 0.545 8 L N 0.165 121.405 121.223 0.029 0.000 2.491 8 L HA 0.236 4.591 4.340 0.025 0.000 0.254 8 L C -1.057 175.829 176.870 0.026 0.000 1.048 8 L CA -0.404 54.454 54.840 0.031 0.000 0.855 8 L CB 2.546 44.635 42.059 0.048 0.000 1.466 8 L HN 0.059 8.306 8.230 0.029 0.000 0.409 9 G N -0.709 108.104 108.800 0.023 0.000 3.377 9 G HA2 0.208 4.178 3.960 0.018 0.000 0.182 9 G HA3 0.208 4.176 3.960 0.014 0.000 0.182 9 G C -0.977 173.933 174.900 0.017 0.000 1.166 9 G CA 0.426 45.537 45.100 0.018 0.000 0.771 9 G HN 0.080 8.384 8.290 0.024 0.000 0.701 10 N N 0.092 118.799 118.700 0.012 0.000 2.049 10 N HA -0.201 4.544 4.740 0.009 0.000 0.198 10 N C -0.295 175.222 175.510 0.011 0.000 1.030 10 N CA 1.193 54.249 53.050 0.010 0.000 0.870 10 N CB -0.013 38.478 38.487 0.007 0.000 1.045 10 N HN -0.046 8.341 8.380 0.011 0.000 0.434 11 E N 0.702 120.910 120.200 0.013 0.000 2.133 11 E HA 0.041 4.396 4.350 0.009 0.000 0.274 11 E C -1.662 174.955 176.600 0.029 0.000 0.930 11 E CA -1.014 55.395 56.400 0.014 0.000 0.770 11 E CB 0.768 30.474 29.700 0.011 0.000 1.104 11 E HN -0.316 8.054 8.360 0.014 -0.001 0.403 12 D N 4.007 124.426 120.400 0.032 0.000 2.385 12 D HA 0.096 4.781 4.640 0.074 0.000 0.254 12 D C 0.645 177.001 176.300 0.093 0.000 1.053 12 D CA -1.362 52.677 54.000 0.065 0.000 0.992 12 D CB 1.488 42.324 40.800 0.061 0.000 1.145 12 D HN 0.236 8.617 8.370 0.018 0.000 0.523 13 F N 1.362 121.289 119.950 -0.037 0.000 2.192 13 F HA -0.404 4.070 4.527 -0.088 0.000 0.301 13 F C 0.546 176.321 175.800 -0.042 0.000 1.079 13 F CA 3.085 61.041 58.000 -0.073 0.000 1.303 13 F CB 0.410 39.325 39.000 -0.142 0.000 1.024 13 F HN 0.122 8.567 8.300 0.242 0.000 0.494 14 N N -3.352 115.221 118.700 -0.211 0.000 2.354 14 N HA -0.256 4.171 4.740 -0.522 0.000 0.179 14 N C 1.956 177.358 175.510 -0.180 0.000 1.021 14 N CA 3.227 56.103 53.050 -0.291 0.000 0.887 14 N CB -0.319 38.089 38.487 -0.131 0.000 0.974 14 N HN 0.287 8.634 8.380 -0.016 0.024 0.437 15 S N 0.770 116.415 115.700 -0.093 0.000 2.371 15 S HA -0.131 4.301 4.470 -0.063 0.000 0.221 15 S C 1.660 176.225 174.600 -0.059 0.000 1.036 15 S CA 2.851 61.016 58.200 -0.059 0.000 0.965 15 S CB 0.159 63.346 63.200 -0.023 0.000 0.845 15 S HN -0.230 7.884 8.310 -0.056 0.162 0.475 16 V N 2.781 122.672 119.914 -0.037 0.000 2.282 16 V HA -0.460 3.653 4.120 -0.013 0.000 0.249 16 V C 1.058 177.122 176.094 -0.051 0.000 1.057 16 V CA 3.977 66.266 62.300 -0.017 0.000 1.032 16 V CB 0.106 31.952 31.823 0.039 0.000 0.645 16 V HN 0.347 8.527 8.190 -0.017 0.000 0.447 17 I N -2.728 117.773 120.570 -0.115 0.000 2.252 17 I HA -0.310 3.801 4.170 -0.098 0.000 0.245 17 I C 2.213 178.255 176.117 -0.125 0.000 1.102 17 I CA 2.416 63.627 61.300 -0.149 0.000 1.385 17 I CB -1.528 36.293 38.000 -0.297 0.000 1.064 17 I HN -0.700 7.412 8.210 -0.164 0.000 0.414 18 Q N -2.345 117.381 119.800 -0.122 0.000 2.291 18 Q HA -0.270 4.017 4.340 -0.088 0.000 0.205 18 Q C 3.024 178.987 176.000 -0.060 0.000 0.970 18 Q CA 2.640 58.391 55.803 -0.087 0.000 0.876 18 Q CB -0.715 27.977 28.738 -0.077 0.000 0.935 18 Q HN -0.505 7.607 8.270 -0.143 0.072 0.455 19 Q N -1.326 118.442 119.800 -0.054 0.000 2.204 19 Q HA -0.159 4.161 4.340 -0.033 0.000 0.198 19 Q C 1.801 177.780 176.000 -0.034 0.000 0.946 19 Q CA 2.152 57.933 55.803 -0.036 0.000 0.859 19 Q CB 0.447 29.168 28.738 -0.027 0.000 0.946 19 Q HN -0.001 8.074 8.270 -0.061 0.159 0.474 20 M N -1.747 117.828 119.600 -0.042 0.000 2.288 20 M HA -0.323 4.140 4.480 -0.028 0.000 0.266 20 M C 1.433 177.707 176.300 -0.043 0.000 1.072 20 M CA 3.404 58.681 55.300 -0.039 0.000 1.132 20 M CB 0.379 32.951 32.600 -0.046 0.000 1.386 20 M HN -0.177 7.998 8.290 -0.050 0.085 0.432 21 A N -3.822 118.965 122.820 -0.055 0.000 1.930 21 A HA -0.249 4.039 4.320 -0.052 0.000 0.217 21 A C -0.465 177.098 177.584 -0.036 0.000 1.175 21 A CA 2.246 54.251 52.037 -0.053 0.000 0.627 21 A CB 0.097 19.055 19.000 -0.070 0.000 0.815 21 A HN 0.011 8.123 8.150 -0.064 0.000 0.443 22 Q N -4.529 115.250 119.800 -0.035 0.000 2.481 22 Q HA -0.396 3.928 4.340 -0.027 0.000 0.283 22 Q C 0.345 176.328 176.000 -0.029 0.000 1.292 22 Q CA 0.642 56.428 55.803 -0.028 0.000 0.819 22 Q CB -2.885 25.841 28.738 -0.020 0.000 1.202 22 Q HN -0.486 7.761 8.270 -0.040 0.000 0.446 23 G N -3.862 104.919 108.800 -0.032 0.000 2.320 23 G HA2 -0.589 3.354 3.960 -0.028 0.000 0.242 23 G HA3 -0.589 3.355 3.960 -0.027 0.000 0.242 23 G C -0.668 174.216 174.900 -0.027 0.000 1.033 23 G CA -0.052 45.031 45.100 -0.028 0.000 0.620 23 G HN 0.300 8.568 8.290 -0.036 0.000 0.517 24 R N 1.504 121.987 120.500 -0.028 0.000 2.619 24 R HA -0.374 3.956 4.340 -0.017 0.000 0.268 24 R C -0.306 175.978 176.300 -0.027 0.000 0.990 24 R CA 0.853 56.939 56.100 -0.023 0.000 1.092 24 R CB 0.150 30.438 30.300 -0.020 0.000 0.935 24 R HN -0.563 7.490 8.270 -0.029 0.200 0.415 25 Q N 3.298 123.088 119.800 -0.017 0.000 2.244 25 Q HA -0.196 4.136 4.340 -0.013 0.000 0.278 25 Q C -0.858 175.121 176.000 -0.035 0.000 1.093 25 Q CA 0.826 56.620 55.803 -0.015 0.000 0.916 25 Q CB 0.342 29.079 28.738 -0.000 0.000 1.159 25 Q HN -0.243 8.021 8.270 -0.008 0.000 0.384 26 I N 7.922 128.460 120.570 -0.053 0.000 2.396 26 I HA 0.235 4.482 4.170 -0.126 -0.152 0.292 26 I C -0.199 175.855 176.117 -0.105 0.000 0.999 26 I CA -0.360 60.868 61.300 -0.119 0.000 1.310 26 I CB 1.130 39.017 38.000 -0.187 0.000 1.404 26 I HN 0.229 8.417 8.210 -0.036 0.000 0.496 27 E N 5.481 125.588 120.200 -0.155 0.000 2.293 27 E HA 0.337 4.739 4.350 0.087 0.000 0.270 27 E C -1.893 174.622 176.600 -0.143 0.000 0.879 27 E CA -2.435 53.935 56.400 -0.051 0.000 0.756 27 E CB 4.327 34.028 29.700 0.000 0.000 1.208 27 E HN 0.743 8.991 8.360 -0.186 0.000 0.428 28 Y N 0.994 121.296 120.300 0.003 0.000 2.518 28 Y HA 0.037 4.598 4.550 0.019 0.000 0.344 28 Y C 0.140 176.046 175.900 0.010 0.000 0.982 28 Y CA -0.723 57.386 58.100 0.015 0.000 1.234 28 Y CB -0.643 37.834 38.460 0.029 0.000 1.114 28 Y HN 0.360 8.926 8.280 0.477 0.000 0.515 29 I N 5.524 126.147 120.570 0.088 0.000 2.294 29 I HA 0.049 4.255 4.170 0.060 0.000 0.295 29 I C -0.984 175.176 176.117 0.072 0.000 1.098 29 I CA -1.526 59.805 61.300 0.052 0.000 1.277 29 I CB -1.369 36.620 38.000 -0.019 0.000 1.434 29 I HN 0.591 8.819 8.210 0.029 0.000 0.498 30 D N 6.228 126.678 120.400 0.084 0.000 2.316 30 D HA 0.074 4.770 4.640 0.092 0.000 0.245 30 D C -0.989 175.354 176.300 0.072 0.000 1.171 30 D CA -0.348 53.701 54.000 0.082 0.000 0.856 30 D CB 0.619 41.464 40.800 0.074 0.000 1.090 30 D HN -0.183 8.237 8.370 0.083 0.000 0.476 31 I N 3.306 123.928 120.570 0.086 0.000 2.441 31 I HA 0.162 4.384 4.170 0.086 0.000 0.295 31 I C -1.293 174.873 176.117 0.082 0.000 0.994 31 I CA -0.997 60.361 61.300 0.098 0.000 1.144 31 I CB 3.945 42.041 38.000 0.160 0.000 1.314 31 I HN 0.696 8.855 8.210 0.093 0.108 0.445 32 E N 7.747 127.988 120.200 0.067 0.000 2.044 32 E HA 0.052 4.430 4.350 0.046 0.000 0.282 32 E C -0.649 175.978 176.600 0.045 0.000 1.031 32 E CA -0.883 55.547 56.400 0.049 0.000 0.824 32 E CB 0.515 30.238 29.700 0.039 0.000 1.076 32 E HN 0.384 8.786 8.360 0.069 0.000 0.395 33 R N 7.374 127.898 120.500 0.040 0.000 2.446 33 R HA 0.106 4.461 4.340 0.025 0.000 0.325 33 R C -1.429 174.880 176.300 0.015 0.000 0.997 33 R CA -1.688 54.428 56.100 0.025 0.000 1.010 33 R CB -0.867 29.445 30.300 0.019 0.000 0.946 33 R HN 0.216 8.431 8.270 0.041 0.079 0.422 34 P HA 0.110 4.536 4.420 0.010 0.000 0.274 34 P C -0.568 176.733 177.300 0.001 0.000 1.260 34 P CA -0.545 62.559 63.100 0.007 0.000 0.793 34 P CB 0.672 32.376 31.700 0.006 0.000 1.048 35 S N -2.367 113.334 115.700 0.001 0.000 2.444 35 S HA 0.023 4.491 4.470 -0.002 0.000 0.223 35 S C 0.589 175.186 174.600 -0.004 0.000 1.054 35 S CA 1.450 59.649 58.200 -0.002 0.000 0.947 35 S CB 0.452 63.652 63.200 0.000 0.000 0.850 35 S HN 0.132 8.443 8.310 0.003 0.000 0.527 36 T N -1.511 113.041 114.554 -0.003 0.000 3.206 36 T HA 0.185 4.531 4.350 -0.006 0.000 0.253 36 T C -0.531 174.165 174.700 -0.007 0.000 1.042 36 T CA -0.071 62.027 62.100 -0.005 0.000 0.931 36 T CB 1.018 69.885 68.868 -0.002 0.000 1.029 36 T HN -0.449 7.790 8.240 -0.001 0.000 0.564 37 G N 0.358 109.153 108.800 -0.009 0.000 3.135 37 G HA2 0.167 4.118 3.960 -0.014 0.000 0.278 37 G HA3 0.167 4.122 3.960 -0.008 0.000 0.278 37 G C -2.277 172.608 174.900 -0.025 0.000 1.302 37 G CA -1.080 44.013 45.100 -0.013 0.000 0.880 37 G HN -0.551 7.644 8.290 -0.008 0.090 0.574 38 G N -3.137 105.642 108.800 -0.035 0.000 2.866 38 G HA2 0.336 4.259 3.960 -0.062 0.000 0.289 38 G HA3 0.336 4.244 3.960 -0.087 0.000 0.289 38 G C 0.251 175.101 174.900 -0.084 0.000 1.396 38 G CA -1.278 43.782 45.100 -0.068 0.000 0.848 38 G HN -0.185 8.089 8.290 -0.028 0.000 0.515 39 L N -1.547 119.570 121.223 -0.176 0.000 2.137 39 L HA -0.383 3.928 4.340 -0.048 0.000 0.213 39 L C 1.093 177.900 176.870 -0.104 0.000 1.085 39 L CA 0.962 55.665 54.840 -0.229 0.000 0.760 39 L CB -0.449 41.125 42.059 -0.809 0.000 0.893 39 L HN 0.304 8.407 8.230 -0.211 0.000 0.434 40 G N -6.238 102.479 108.800 -0.138 0.000 2.148 40 G HA2 -0.326 3.621 3.960 -0.022 0.000 0.254 40 G HA3 -0.326 3.665 3.960 0.051 0.000 0.254 40 G C -1.452 173.499 174.900 0.084 0.000 0.981 40 G CA 0.768 45.864 45.100 -0.007 0.000 0.670 40 G HN 0.046 8.192 8.290 -0.198 0.025 0.528 41 F N -5.495 114.468 119.950 0.020 0.000 2.626 41 F HA 0.905 5.620 4.527 0.023 -0.174 0.311 41 F C -2.535 173.281 175.800 0.026 0.000 1.088 41 F CA -3.030 54.984 58.000 0.024 0.000 0.949 41 F CB 2.548 41.564 39.000 0.026 0.000 1.322 41 F HN -0.781 7.175 8.300 -0.484 0.053 0.461 42 S N -0.820 115.092 115.700 0.352 0.000 2.739 42 S HA 0.508 5.034 4.470 0.093 0.000 0.306 42 S C -1.753 173.055 174.600 0.346 0.000 1.115 42 S CA -1.190 57.146 58.200 0.226 0.000 0.985 42 S CB 2.234 65.506 63.200 0.120 0.000 1.133 42 S HN 0.338 8.868 8.310 0.367 0.000 0.541 43 V N -2.265 117.783 119.914 0.223 0.000 3.049 43 V HA 0.981 5.453 4.120 0.218 -0.221 0.309 43 V C -1.473 174.711 176.094 0.150 0.000 1.148 43 V CA -2.458 59.966 62.300 0.208 0.000 0.990 43 V CB 3.435 35.389 31.823 0.218 0.000 1.039 43 V HN -0.011 8.272 8.190 0.155 0.000 0.430 44 V N -3.297 116.717 119.914 0.167 0.000 2.680 44 V HA 0.482 4.652 4.120 0.083 0.000 0.309 44 V C -1.433 174.753 176.094 0.153 0.000 1.052 44 V CA -2.387 59.995 62.300 0.136 0.000 0.908 44 V CB 2.557 34.456 31.823 0.126 0.000 1.001 44 V HN 0.479 8.795 8.190 0.209 0.000 0.431 45 A N 5.035 127.878 122.820 0.039 0.000 2.260 45 A HA 0.259 4.623 4.320 0.074 0.000 0.314 45 A C -1.045 176.549 177.584 0.016 0.000 1.257 45 A CA -0.827 51.199 52.037 -0.018 0.000 0.871 45 A CB 0.610 19.393 19.000 -0.361 0.000 1.166 45 A HN 0.195 8.336 8.150 -0.015 0.000 0.522 46 L N 3.713 125.011 121.223 0.125 0.000 2.457 46 L HA 0.170 4.537 4.340 0.045 0.000 0.266 46 L C -0.530 176.414 176.870 0.124 0.000 0.979 46 L CA -0.913 53.999 54.840 0.120 0.000 0.857 46 L CB 2.893 45.050 42.059 0.163 0.000 1.213 46 L HN -0.263 8.073 8.230 0.177 0.000 0.418 47 R N 4.222 124.762 120.500 0.067 0.000 2.504 47 R HA -0.172 4.421 4.340 0.068 -0.212 0.291 47 R C -0.139 176.204 176.300 0.072 0.000 0.974 47 R CA 0.614 56.752 56.100 0.063 0.000 1.077 47 R CB -0.461 29.864 30.300 0.042 0.000 0.926 47 R HN 0.327 8.620 8.270 0.038 0.000 0.407 48 S N 3.061 118.803 115.700 0.071 0.000 2.640 48 S HA -0.025 4.499 4.470 0.090 0.000 0.262 48 S C -0.569 174.058 174.600 0.045 0.000 1.232 48 S CA 0.110 58.351 58.200 0.068 0.000 0.988 48 S CB 1.145 64.380 63.200 0.058 0.000 1.034 48 S HN -0.165 8.077 8.310 0.063 0.106 0.569 49 Q N 0.505 120.328 119.800 0.038 0.000 2.423 49 Q HA 0.069 4.423 4.340 0.023 0.000 0.231 49 Q C 2.002 178.014 176.000 0.019 0.000 0.894 49 Q CA 1.600 57.419 55.803 0.025 0.000 0.938 49 Q CB 0.482 29.233 28.738 0.021 0.000 1.079 49 Q HN 0.582 8.878 8.270 0.043 0.000 0.552 50 N N 0.670 119.382 118.700 0.020 0.000 2.036 50 N HA -0.243 4.504 4.740 0.010 0.000 0.199 50 N C 0.409 175.926 175.510 0.012 0.000 1.036 50 N CA 2.552 55.610 53.050 0.013 0.000 0.870 50 N CB 0.539 39.033 38.487 0.011 0.000 1.055 50 N HN -0.232 8.163 8.380 0.025 0.000 0.436 51 L N -3.649 117.582 121.223 0.014 0.000 2.866 51 L HA 0.143 4.491 4.340 0.013 0.000 0.262 51 L C -1.620 175.260 176.870 0.017 0.000 0.986 51 L CA -0.212 54.636 54.840 0.013 0.000 0.925 51 L CB 2.420 44.484 42.059 0.009 0.000 1.484 51 L HN -0.711 7.529 8.230 0.017 0.000 0.414 52 G N 0.442 109.252 108.800 0.017 0.000 2.689 52 G HA2 -0.295 3.680 3.960 0.024 0.000 0.298 52 G HA3 -0.295 3.676 3.960 0.018 0.000 0.298 52 G C -1.436 173.478 174.900 0.023 0.000 0.527 52 G CA 1.145 46.258 45.100 0.021 0.000 1.247 52 G HN 0.274 8.573 8.290 0.014 0.000 0.232 53 K N 0.261 120.679 120.400 0.030 0.000 2.617 53 K HA 0.225 4.564 4.320 0.032 0.000 0.293 53 K C -2.519 174.110 176.600 0.048 0.000 1.034 53 K CA -1.218 55.089 56.287 0.032 0.000 0.884 53 K CB 2.770 35.281 32.500 0.019 0.000 1.541 53 K HN -0.608 7.662 8.250 0.033 0.000 0.409 54 V N -0.757 119.188 119.914 0.051 0.000 2.638 54 V HA 0.128 4.403 4.120 0.076 -0.109 0.306 54 V C -1.903 174.205 176.094 0.024 0.000 1.052 54 V CA -1.051 61.292 62.300 0.070 0.000 0.885 54 V CB 2.477 34.380 31.823 0.134 0.000 0.999 54 V HN 0.461 8.674 8.190 0.038 0.000 0.424 55 D N 6.894 127.311 120.400 0.029 0.000 2.359 55 D HA 0.220 4.725 4.640 -0.225 0.000 0.230 55 D C -0.875 175.230 176.300 -0.325 0.000 1.118 55 D CA -1.139 52.760 54.000 -0.169 0.000 0.844 55 D CB 0.907 41.668 40.800 -0.065 0.000 1.059 55 D HN 0.363 8.681 8.370 0.108 0.117 0.493 56 I N 2.994 123.330 120.570 -0.390 0.000 2.371 56 I HA 0.339 4.724 4.170 -0.034 -0.236 0.290 56 I C -0.928 174.891 176.117 -0.497 0.000 1.028 56 I CA -1.444 59.709 61.300 -0.246 0.000 1.345 56 I CB -0.443 37.506 38.000 -0.085 0.000 1.407 56 I HN 0.293 8.303 8.210 -0.332 0.000 0.501 57 F N 6.431 126.391 119.950 0.017 0.000 2.532 57 F HA 0.254 4.931 4.527 -0.018 -0.160 0.321 57 F C -0.497 175.307 175.800 0.006 0.000 1.089 57 F CA -1.979 56.020 58.000 -0.002 0.000 0.926 57 F CB 3.386 42.383 39.000 -0.005 0.000 1.168 57 F HN 0.142 8.597 8.300 0.258 0.000 0.459 58 V N 5.603 125.590 119.914 0.121 0.000 2.415 58 V HA 0.055 4.395 4.120 0.084 -0.169 0.267 58 V C -0.410 175.738 176.094 0.090 0.000 1.042 58 V CA -0.110 62.212 62.300 0.037 0.000 1.000 58 V CB -1.169 30.551 31.823 -0.172 0.000 1.015 58 V HN 0.076 8.323 8.190 0.095 0.000 0.478 59 K N 6.628 127.109 120.400 0.135 0.000 2.340 59 K HA 0.342 4.709 4.320 0.077 0.000 0.244 59 K C -1.046 175.626 176.600 0.120 0.000 0.973 59 K CA -2.060 54.291 56.287 0.106 0.000 0.828 59 K CB 3.207 35.762 32.500 0.092 0.000 1.226 59 K HN 0.456 8.700 8.250 0.184 0.117 0.437 60 D N -1.646 118.804 120.400 0.084 0.000 2.718 60 D HA -0.359 4.316 4.640 0.060 0.000 0.242 60 D C -1.332 175.034 176.300 0.111 0.000 1.123 60 D CA 1.306 55.355 54.000 0.082 0.000 0.690 60 D CB -1.034 39.813 40.800 0.077 0.000 1.059 60 D HN 0.117 8.718 8.370 0.062 -0.194 0.429 61 V N -0.852 119.120 119.914 0.097 0.000 2.266 61 V HA -0.281 3.947 4.120 0.179 0.000 0.240 61 V C -0.429 175.718 176.094 0.087 0.000 1.225 61 V CA 0.705 63.071 62.300 0.109 0.000 1.237 61 V CB -1.062 30.796 31.823 0.057 0.000 1.343 61 V HN 0.028 8.262 8.190 0.072 0.000 0.496 62 Q N 5.720 125.578 119.800 0.096 0.000 2.586 62 Q HA -0.136 4.236 4.340 0.053 0.000 0.312 62 Q C -1.335 174.700 176.000 0.058 0.000 1.165 62 Q CA -0.724 55.119 55.803 0.067 0.000 1.065 62 Q CB -0.122 28.652 28.738 0.061 0.000 1.054 62 Q HN -0.349 7.970 8.270 0.122 0.025 0.408 63 P HA -0.064 4.378 4.420 0.037 0.000 0.259 63 P C -0.723 176.595 177.300 0.031 0.000 1.635 63 P CA 0.182 63.303 63.100 0.035 0.000 1.199 63 P CB -0.846 30.870 31.700 0.027 0.000 1.850 64 G N 3.907 112.728 108.800 0.035 0.000 3.655 64 G HA2 -0.172 3.804 3.960 0.026 0.000 0.219 64 G HA3 -0.172 3.804 3.960 0.026 0.000 0.219 64 G C -0.877 174.043 174.900 0.033 0.000 0.933 64 G CA 0.612 45.730 45.100 0.030 0.000 0.856 64 G HN 0.205 8.500 8.290 0.043 0.020 0.523 65 S N 1.433 117.158 115.700 0.043 0.000 2.641 65 S HA 0.333 4.824 4.470 0.035 0.000 0.261 65 S C 1.451 176.084 174.600 0.054 0.000 1.257 65 S CA -0.226 58.001 58.200 0.046 0.000 0.983 65 S CB 1.951 65.183 63.200 0.053 0.000 0.990 65 S HN -0.572 7.768 8.310 0.049 0.000 0.572 66 V N 2.436 122.383 119.914 0.055 0.000 2.278 66 V HA -0.423 3.726 4.120 0.047 0.000 0.251 66 V C 0.974 177.116 176.094 0.080 0.000 1.062 66 V CA 3.528 65.864 62.300 0.060 0.000 1.038 66 V CB -0.520 31.338 31.823 0.058 0.000 0.646 66 V HN 0.745 8.963 8.190 0.047 0.000 0.447 67 A N -3.045 119.846 122.820 0.119 0.000 1.997 67 A HA -0.483 3.925 4.320 0.147 0.000 0.221 67 A C 0.870 178.501 177.584 0.077 0.000 1.172 67 A CA 3.123 55.244 52.037 0.140 0.000 0.645 67 A CB -0.755 18.387 19.000 0.237 0.000 0.813 67 A HN -0.167 8.056 8.150 0.128 0.004 0.454 68 D N -3.232 117.207 120.400 0.065 0.000 3.012 68 D HA 0.124 4.923 4.640 0.036 -0.137 0.284 68 D C 1.983 178.305 176.300 0.036 0.000 1.259 68 D CA 0.957 54.983 54.000 0.043 0.000 1.036 68 D CB 1.437 42.261 40.800 0.040 0.000 1.167 68 D HN -0.131 8.123 8.370 0.072 0.159 0.429 69 R N -0.792 119.730 120.500 0.036 0.000 2.204 69 R HA -0.286 4.069 4.340 0.025 0.000 0.253 69 R C 0.892 177.210 176.300 0.029 0.000 1.172 69 R CA 2.280 58.397 56.100 0.029 0.000 0.994 69 R CB -0.330 29.986 30.300 0.028 0.000 0.874 69 R HN -0.116 8.177 8.270 0.039 0.000 0.462 70 D N -2.043 118.378 120.400 0.036 0.000 3.012 70 D HA 0.108 4.766 4.640 0.029 0.000 0.284 70 D C -0.097 176.225 176.300 0.036 0.000 1.259 70 D CA 1.099 55.120 54.000 0.035 0.000 1.036 70 D CB 1.414 42.239 40.800 0.041 0.000 1.167 70 D HN -0.290 7.958 8.370 0.042 0.147 0.429 71 Q N -0.792 119.034 119.800 0.043 0.000 2.171 71 Q HA 0.050 4.410 4.340 0.034 0.000 0.217 71 Q C -1.293 174.724 176.000 0.027 0.000 0.995 71 Q CA -0.960 54.866 55.803 0.037 0.000 0.979 71 Q CB 1.730 30.495 28.738 0.044 0.000 1.152 71 Q HN -0.048 8.253 8.270 0.052 0.000 0.525 72 R N -1.133 119.378 120.500 0.018 0.000 2.700 72 R HA 0.126 4.474 4.340 0.013 0.000 0.377 72 R C -0.298 175.998 176.300 -0.006 0.000 1.130 72 R CA -1.449 54.657 56.100 0.010 0.000 1.055 72 R CB -1.529 28.779 30.300 0.013 0.000 1.387 72 R HN 0.330 8.611 8.270 0.019 0.000 0.580 73 L N 1.401 122.611 121.223 -0.022 0.000 2.584 73 L HA -0.242 4.055 4.340 -0.072 0.000 0.272 73 L C -0.400 176.436 176.870 -0.058 0.000 1.195 73 L CA 1.376 56.174 54.840 -0.070 0.000 0.920 73 L CB 0.270 42.243 42.059 -0.143 0.000 1.173 73 L HN -0.917 7.236 8.230 -0.008 0.072 0.489 74 K N 5.410 125.777 120.400 -0.054 0.000 2.106 74 K HA 0.211 4.520 4.320 -0.019 0.000 0.246 74 K C -0.902 175.677 176.600 -0.036 0.000 0.987 74 K CA -1.795 54.473 56.287 -0.031 0.000 0.904 74 K CB 1.529 34.020 32.500 -0.016 0.000 1.071 74 K HN -0.289 8.046 8.250 -0.060 -0.121 0.453 75 E N -0.489 119.705 120.200 -0.011 0.000 2.374 75 E HA -0.258 4.205 4.350 -0.003 -0.115 0.260 75 E C 0.315 176.929 176.600 0.024 0.000 1.101 75 E CA 0.824 57.227 56.400 0.005 0.000 0.907 75 E CB 0.903 30.611 29.700 0.014 0.000 1.014 75 E HN 0.043 8.400 8.360 -0.004 0.000 0.427 76 N N -0.527 118.206 118.700 0.056 0.000 2.735 76 N HA -0.367 4.462 4.740 0.148 0.000 0.248 76 N C -1.610 173.999 175.510 0.164 0.000 1.083 76 N CA 1.669 54.782 53.050 0.105 0.000 0.703 76 N CB -1.084 37.421 38.487 0.031 0.000 1.005 76 N HN 0.551 8.966 8.380 0.059 0.000 0.550 77 D N -0.951 119.516 120.400 0.111 0.000 2.443 77 D HA 0.110 4.786 4.640 0.060 0.000 0.221 77 D C -0.369 175.930 176.300 -0.002 0.000 1.097 77 D CA -0.807 53.219 54.000 0.043 0.000 0.865 77 D CB 0.598 41.372 40.800 -0.044 0.000 1.034 77 D HN -0.213 8.188 8.370 0.074 0.014 0.511 78 Q N 4.983 124.774 119.800 -0.014 0.000 2.244 78 Q HA -0.107 4.018 4.340 -0.717 -0.215 0.276 78 Q C -0.041 175.805 176.000 -0.257 0.000 1.122 78 Q CA 0.654 56.249 55.803 -0.346 0.000 0.920 78 Q CB 0.104 28.654 28.738 -0.314 0.000 1.186 78 Q HN 0.359 8.688 8.270 0.098 0.000 0.393 79 I N 6.776 127.184 120.570 -0.271 0.000 2.421 79 I HA -0.341 3.742 4.170 -0.146 0.000 0.291 79 I C -0.403 175.622 176.117 -0.153 0.000 1.089 79 I CA 1.323 62.521 61.300 -0.171 0.000 1.354 79 I CB -0.898 37.031 38.000 -0.119 0.000 1.413 79 I HN 0.636 8.639 8.210 -0.344 0.000 0.513 80 L N 6.915 128.066 121.223 -0.120 0.000 2.127 80 L HA -0.060 4.222 4.340 -0.097 0.000 0.203 80 L C -0.246 176.609 176.870 -0.025 0.000 1.080 80 L CA 1.699 56.488 54.840 -0.085 0.000 0.768 80 L CB 0.595 42.597 42.059 -0.095 0.000 0.924 80 L HN 0.738 8.788 8.230 -0.125 0.105 0.444 81 A N -5.551 117.269 122.820 0.001 0.000 2.539 81 A HA 0.630 5.122 4.320 0.035 -0.151 0.296 81 A C -2.469 175.138 177.584 0.039 0.000 1.073 81 A CA -1.374 50.698 52.037 0.059 0.000 0.700 81 A CB 3.468 22.605 19.000 0.228 0.000 1.296 81 A HN -0.711 7.420 8.150 -0.033 0.000 0.405 82 I N 0.056 120.642 120.570 0.027 0.000 2.476 82 I HA 0.285 4.634 4.170 0.056 -0.146 0.281 82 I C -0.486 175.655 176.117 0.039 0.000 1.040 82 I CA -1.017 60.307 61.300 0.040 0.000 1.094 82 I CB 1.982 40.004 38.000 0.038 0.000 1.219 82 I HN 0.505 8.603 8.210 0.004 0.114 0.450 83 N N 7.090 125.834 118.700 0.073 0.000 2.756 83 N HA -0.356 4.445 4.740 0.100 0.000 0.248 83 N C -1.679 173.885 175.510 0.090 0.000 1.062 83 N CA 0.975 54.072 53.050 0.078 0.000 0.696 83 N CB -1.023 37.493 38.487 0.049 0.000 0.946 83 N HN 0.492 8.929 8.380 0.094 0.000 0.548 84 H N -4.845 114.183 119.070 -0.070 0.000 2.882 84 H HA -0.175 4.144 4.556 -0.396 0.000 0.314 84 H C -2.126 172.919 175.328 -0.471 0.000 1.270 84 H CA 0.930 56.787 56.048 -0.318 0.000 1.165 84 H CB -0.752 28.867 29.762 -0.238 0.000 1.436 84 H HN 0.006 8.374 8.280 0.147 0.000 0.431 85 T N 0.569 114.901 114.554 -0.368 0.000 3.578 85 T HA 0.122 4.211 4.350 -0.434 0.000 0.329 85 T C -2.243 172.388 174.700 -0.115 0.000 0.913 85 T CA -0.991 60.940 62.100 -0.282 0.000 1.029 85 T CB 1.635 70.420 68.868 -0.138 0.000 1.045 85 T HN -0.289 7.841 8.240 -0.184 0.000 0.460 86 P HA 0.266 4.950 4.420 0.071 -0.221 0.271 86 P C -0.512 176.786 177.300 -0.004 0.000 1.216 86 P CA -0.300 62.827 63.100 0.044 0.000 0.776 86 P CB 0.631 32.404 31.700 0.121 0.000 0.881 87 L N -0.074 121.143 121.223 -0.009 0.000 2.805 87 L HA 0.133 4.462 4.340 -0.019 0.000 0.237 87 L C -0.372 176.488 176.870 -0.016 0.000 1.252 87 L CA -1.038 53.791 54.840 -0.019 0.000 1.064 87 L CB -1.451 40.591 42.059 -0.028 0.000 1.361 87 L HN 0.309 8.535 8.230 -0.008 0.000 0.474 88 D N -0.295 120.101 120.400 -0.007 0.000 2.335 88 D HA -0.245 4.389 4.640 -0.009 0.000 0.236 88 D C 1.229 177.527 176.300 -0.003 0.000 1.297 88 D CA 0.378 54.375 54.000 -0.005 0.000 0.906 88 D CB 1.536 42.338 40.800 0.003 0.000 1.164 88 D HN -0.475 7.784 8.370 -0.001 0.110 0.469 89 Q N -2.039 117.761 119.800 0.001 0.000 2.268 89 Q HA -0.404 4.032 4.340 0.008 -0.091 0.213 89 Q C 0.819 176.819 176.000 0.001 0.000 0.995 89 Q CA 2.764 58.570 55.803 0.004 0.000 0.901 89 Q CB -0.378 28.364 28.738 0.005 0.000 0.921 89 Q HN 0.431 8.702 8.270 0.001 0.000 0.421 90 N N -0.472 118.226 118.700 -0.003 0.000 2.018 90 N HA -0.282 4.454 4.740 -0.006 0.000 0.196 90 N C 0.654 176.156 175.510 -0.012 0.000 1.043 90 N CA 2.716 55.762 53.050 -0.007 0.000 0.856 90 N CB -0.031 38.451 38.487 -0.009 0.000 1.042 90 N HN -0.113 8.234 8.380 -0.002 0.033 0.423 91 I N 0.262 120.823 120.570 -0.015 0.000 2.396 91 I HA -0.075 4.079 4.170 -0.027 0.000 0.292 91 I C -1.258 174.848 176.117 -0.017 0.000 0.999 91 I CA 0.066 61.353 61.300 -0.022 0.000 1.310 91 I CB 0.792 38.776 38.000 -0.027 0.000 1.404 91 I HN -0.420 7.782 8.210 -0.013 0.000 0.496 92 S N 5.652 121.333 115.700 -0.032 0.000 2.646 92 S HA 0.056 4.535 4.470 0.014 0.000 0.273 92 S C 0.842 175.426 174.600 -0.025 0.000 1.168 92 S CA -1.086 57.099 58.200 -0.025 0.000 1.013 92 S CB 1.519 64.680 63.200 -0.065 0.000 1.098 92 S HN 0.295 8.578 8.310 -0.046 0.000 0.544 93 H N 0.435 119.508 119.070 0.004 0.000 2.389 93 H HA -0.248 4.308 4.556 0.001 0.000 0.299 93 H C 1.564 176.899 175.328 0.011 0.000 1.081 93 H CA 3.933 59.987 56.048 0.009 0.000 1.345 93 H CB -0.182 29.593 29.762 0.022 0.000 1.393 93 H HN 0.458 8.802 8.280 0.106 0.000 0.520 94 Q N 0.030 119.311 119.800 -0.866 0.000 2.002 94 Q HA -0.305 3.800 4.340 -0.391 0.000 0.204 94 Q C 2.715 178.605 176.000 -0.182 0.000 0.988 94 Q CA 3.396 58.888 55.803 -0.518 0.000 0.843 94 Q CB -0.906 27.543 28.738 -0.482 0.000 0.908 94 Q HN 0.565 8.150 8.270 -1.142 0.000 0.420 95 Q N -1.635 118.075 119.800 -0.150 0.000 2.118 95 Q HA -0.471 3.828 4.340 -0.067 0.000 0.211 95 Q C 2.279 178.255 176.000 -0.041 0.000 0.998 95 Q CA 3.520 59.277 55.803 -0.076 0.000 0.872 95 Q CB -0.542 28.158 28.738 -0.063 0.000 0.925 95 Q HN 0.367 8.524 8.270 -0.189 0.000 0.414 96 A N -1.733 121.071 122.820 -0.027 0.000 1.892 96 A HA -0.356 3.965 4.320 0.002 0.000 0.218 96 A C 1.958 179.558 177.584 0.028 0.000 1.188 96 A CA 3.170 55.211 52.037 0.008 0.000 0.631 96 A CB -0.710 18.305 19.000 0.025 0.000 0.822 96 A HN -0.649 7.471 8.150 -0.042 0.004 0.447 97 I N -1.657 118.933 120.570 0.034 0.000 2.163 97 I HA -0.586 3.624 4.170 0.067 0.000 0.243 97 I C 1.628 177.755 176.117 0.016 0.000 1.085 97 I CA 3.084 64.411 61.300 0.044 0.000 1.347 97 I CB -0.415 37.618 38.000 0.056 0.000 1.044 97 I HN -0.583 7.560 8.210 0.025 0.082 0.408 98 A N 0.188 123.006 122.820 -0.003 0.000 1.849 98 A HA -0.389 3.925 4.320 -0.011 0.000 0.217 98 A C 1.804 179.387 177.584 -0.002 0.000 1.202 98 A CA 3.351 55.382 52.037 -0.010 0.000 0.629 98 A CB -0.963 18.024 19.000 -0.021 0.000 0.834 98 A HN -0.452 7.617 8.150 -0.015 0.072 0.447 99 L N -4.461 116.763 121.223 0.001 0.000 2.171 99 L HA -0.445 3.897 4.340 0.003 0.000 0.216 99 L C 2.767 179.649 176.870 0.021 0.000 1.084 99 L CA 2.808 57.654 54.840 0.009 0.000 0.771 99 L CB -0.955 41.111 42.059 0.013 0.000 0.890 99 L HN -0.456 7.771 8.230 -0.004 0.000 0.437 100 L N -3.866 117.374 121.223 0.027 0.000 2.034 100 L HA -0.260 4.109 4.340 0.047 0.000 0.203 100 L C 1.381 178.244 176.870 -0.012 0.000 1.074 100 L CA 2.044 56.900 54.840 0.026 0.000 0.748 100 L CB -0.158 41.925 42.059 0.040 0.000 0.905 100 L HN -0.685 7.423 8.230 0.027 0.139 0.439 101 Q N -4.338 115.448 119.800 -0.023 0.000 2.368 101 Q HA -0.340 3.970 4.340 -0.050 0.000 0.210 101 Q C 1.952 177.939 176.000 -0.021 0.000 0.982 101 Q CA 1.996 57.779 55.803 -0.032 0.000 0.884 101 Q CB 0.164 28.886 28.738 -0.027 0.000 0.933 101 Q HN -0.394 7.868 8.270 -0.014 0.000 0.460 102 Q N -2.206 117.587 119.800 -0.011 0.000 2.240 102 Q HA 0.038 4.372 4.340 -0.010 0.000 0.194 102 Q C 0.872 176.871 176.000 -0.003 0.000 0.982 102 Q CA 0.921 56.719 55.803 -0.008 0.000 0.842 102 Q CB 1.501 30.235 28.738 -0.006 0.000 0.941 102 Q HN 0.055 8.255 8.270 -0.007 0.066 0.516 103 T N 4.789 119.346 114.554 0.005 0.000 2.656 103 T HA -0.298 4.058 4.350 0.010 0.000 0.258 103 T C -0.976 173.730 174.700 0.010 0.000 1.020 103 T CA 2.183 64.290 62.100 0.012 0.000 1.191 103 T CB 0.424 69.308 68.868 0.027 0.000 1.004 103 T HN -0.387 7.750 8.240 0.007 0.107 0.498 104 T N 5.323 119.882 114.554 0.008 0.000 2.949 104 T HA 0.163 4.516 4.350 0.005 0.000 0.287 104 T C 0.353 175.060 174.700 0.012 0.000 1.034 104 T CA -1.062 61.042 62.100 0.006 0.000 1.018 104 T CB 2.249 71.118 68.868 0.001 0.000 1.135 104 T HN -0.372 7.872 8.240 0.007 0.000 0.532 105 G N 2.742 111.548 108.800 0.011 0.000 5.206 105 G HA2 -0.495 3.472 3.960 0.012 0.000 0.328 105 G HA3 -0.495 3.472 3.960 0.012 0.000 0.328 105 G C -0.992 173.921 174.900 0.023 0.000 1.382 105 G CA 1.203 46.311 45.100 0.014 0.000 0.994 105 G HN 0.533 8.828 8.290 0.008 0.000 0.800 106 S N 4.156 119.872 115.700 0.026 0.000 2.473 106 S HA 0.402 5.012 4.470 0.042 -0.115 0.307 106 S C -1.290 173.339 174.600 0.049 0.000 1.094 106 S CA -0.255 57.968 58.200 0.037 0.000 1.070 106 S CB 2.635 65.855 63.200 0.033 0.000 1.019 106 S HN -0.140 8.156 8.310 0.022 0.027 0.480 107 L N 4.630 125.893 121.223 0.067 0.000 2.377 107 L HA 0.389 4.773 4.340 0.074 0.000 0.270 107 L C -2.574 174.356 176.870 0.100 0.000 0.991 107 L CA -0.927 53.965 54.840 0.086 0.000 0.851 107 L CB 3.374 45.496 42.059 0.106 0.000 1.218 107 L HN 1.143 9.415 8.230 0.070 0.000 0.420 108 R N 6.593 127.152 120.500 0.097 0.000 2.486 108 R HA 0.348 4.886 4.340 0.107 -0.134 0.286 108 R C -1.603 174.756 176.300 0.098 0.000 0.999 108 R CA -1.001 55.165 56.100 0.110 0.000 0.993 108 R CB 1.873 32.255 30.300 0.137 0.000 1.084 108 R HN 0.372 8.695 8.270 0.089 0.000 0.487 109 L N 3.709 124.977 121.223 0.074 0.000 2.482 109 L HA 0.403 4.912 4.340 0.032 -0.150 0.269 109 L C -1.522 175.330 176.870 -0.031 0.000 0.967 109 L CA -1.040 53.812 54.840 0.020 0.000 0.851 109 L CB 3.109 45.154 42.059 -0.023 0.000 1.242 109 L HN 0.212 8.493 8.230 0.084 0.000 0.404 110 I N 5.063 125.592 120.570 -0.068 0.000 2.281 110 I HA 0.393 4.583 4.170 -0.291 -0.194 0.293 110 I C -0.563 175.443 176.117 -0.185 0.000 1.085 110 I CA -0.331 60.842 61.300 -0.212 0.000 1.257 110 I CB -0.185 37.647 38.000 -0.280 0.000 1.430 110 I HN 0.578 8.774 8.210 -0.024 0.000 0.489 111 V N 2.710 122.520 119.914 -0.173 0.000 2.850 111 V HA 1.080 5.313 4.120 -0.140 -0.197 0.315 111 V C -1.848 174.169 176.094 -0.129 0.000 1.064 111 V CA -3.728 58.489 62.300 -0.138 0.000 0.979 111 V CB 3.113 34.869 31.823 -0.112 0.000 1.039 111 V HN 0.050 8.137 8.190 -0.172 0.000 0.452 112 A N 0.791 123.555 122.820 -0.094 0.000 2.311 112 A HA 0.834 5.256 4.320 -0.082 -0.151 0.334 112 A C -1.611 175.956 177.584 -0.028 0.000 1.139 112 A CA -1.736 50.261 52.037 -0.068 0.000 0.830 112 A CB 2.965 21.927 19.000 -0.062 0.000 1.234 112 A HN -0.199 7.897 8.150 -0.090 0.000 0.483 113 R N -1.684 118.806 120.500 -0.017 0.000 2.651 113 R HA 0.402 4.751 4.340 0.015 0.000 0.278 113 R C -1.552 174.755 176.300 0.012 0.000 1.010 113 R CA -1.284 54.819 56.100 0.004 0.000 0.896 113 R CB 3.886 34.188 30.300 0.003 0.000 1.211 113 R HN 0.280 8.435 8.270 -0.025 0.100 0.456 114 E N 2.930 123.146 120.200 0.027 0.000 2.338 114 E HA 0.076 4.437 4.350 0.018 0.000 0.272 114 E C -0.921 175.710 176.600 0.052 0.000 1.029 114 E CA -2.236 54.185 56.400 0.035 0.000 0.872 114 E CB 0.918 30.650 29.700 0.053 0.000 1.015 114 E HN 0.264 8.643 8.360 0.033 0.000 0.417 115 P HA 0.103 4.553 4.420 0.051 0.000 0.275 115 P C -1.525 175.866 177.300 0.152 0.000 1.270 115 P CA -0.522 62.619 63.100 0.069 0.000 0.791 115 P CB 1.138 32.862 31.700 0.040 0.000 1.089 116 V N -0.490 119.502 119.914 0.130 0.000 2.617 116 V HA 0.227 4.427 4.120 0.132 0.000 0.298 116 V C -1.595 174.627 176.094 0.214 0.000 1.048 116 V CA -1.037 61.343 62.300 0.133 0.000 0.964 116 V CB 0.832 32.680 31.823 0.040 0.000 1.004 116 V HN 0.162 8.402 8.190 0.084 0.000 0.466 117 H N 4.546 123.615 119.070 -0.001 0.000 3.287 117 H HA 0.185 4.740 4.556 -0.001 0.000 0.330 117 H C -1.489 173.839 175.328 -0.002 0.000 1.064 117 H CA -1.181 54.866 56.048 -0.001 0.000 1.544 117 H CB 0.831 30.593 29.762 -0.002 0.000 1.918 117 H HN -0.239 7.923 8.280 -0.197 0.000 0.477 118 T N -1.398 113.145 114.554 -0.019 0.000 3.703 118 T HA -0.369 3.963 4.350 -0.031 0.000 0.363 118 T C -0.209 174.414 174.700 -0.127 0.000 0.761 118 T CA 1.344 63.414 62.100 -0.049 0.000 1.855 118 T CB -0.717 68.148 68.868 -0.006 0.000 1.827 118 T HN 0.246 8.502 8.240 0.027 0.000 0.732 119 K N 1.591 121.876 120.400 -0.190 0.000 2.056 119 K HA -0.140 4.048 4.320 -0.221 0.000 0.205 119 K C 1.005 177.541 176.600 -0.106 0.000 1.035 119 K CA 0.426 56.591 56.287 -0.204 0.000 0.955 119 K CB 0.073 32.419 32.500 -0.256 0.000 0.769 119 K HN -0.090 8.030 8.250 -0.169 0.028 0.447 120 S N -0.966 114.688 115.700 -0.077 0.000 3.858 120 S HA -0.141 4.307 4.470 -0.038 0.000 0.356 120 S C -0.952 173.622 174.600 -0.043 0.000 1.013 120 S CA 0.133 58.305 58.200 -0.048 0.000 1.083 120 S CB -0.951 62.225 63.200 -0.039 0.000 0.883 120 S HN -0.166 8.095 8.310 -0.081 0.000 0.475 121 S N 1.030 116.703 115.700 -0.045 0.000 2.466 121 S HA -0.080 4.368 4.470 -0.037 0.000 0.286 121 S C 0.176 174.762 174.600 -0.023 0.000 1.221 121 S CA 0.989 59.168 58.200 -0.035 0.000 1.091 121 S CB 0.155 63.334 63.200 -0.035 0.000 0.956 121 S HN -0.100 8.179 8.310 -0.052 0.000 0.501 122 T N 8.187 122.729 114.554 -0.020 0.000 2.793 122 T HA -0.118 4.224 4.350 -0.013 0.000 0.289 122 T C -0.512 174.181 174.700 -0.011 0.000 0.956 122 T CA 1.613 63.705 62.100 -0.014 0.000 1.177 122 T CB 0.309 69.169 68.868 -0.013 0.000 0.897 122 T HN 0.246 8.473 8.240 -0.022 0.000 0.533 123 S N 4.626 120.320 115.700 -0.009 0.000 2.619 123 S HA 0.261 4.728 4.470 -0.006 0.000 0.280 123 S C -1.193 173.405 174.600 -0.004 0.000 1.150 123 S CA 0.341 58.538 58.200 -0.006 0.000 0.978 123 S CB 1.157 64.353 63.200 -0.005 0.000 1.041 123 S HN 0.171 8.476 8.310 -0.009 0.000 0.485 124 G N 3.384 112.183 108.800 -0.002 0.000 2.706 124 G HA2 0.323 4.283 3.960 -0.001 0.000 0.297 124 G HA3 0.323 4.282 3.960 -0.002 0.000 0.297 124 G C -2.833 172.067 174.900 0.000 0.000 1.403 124 G CA -0.466 44.634 45.100 -0.001 0.000 0.954 124 G HN 0.073 8.361 8.290 -0.002 0.000 0.500 125 P HA 0.247 4.668 4.420 0.003 0.000 0.271 125 P C -0.942 176.359 177.300 0.002 0.000 1.220 125 P CA -0.361 62.740 63.100 0.002 0.000 0.768 125 P CB 0.976 32.678 31.700 0.003 0.000 0.848 126 S N 3.107 118.808 115.700 0.003 0.000 2.478 126 S HA 0.127 4.598 4.470 0.002 0.000 0.312 126 S C -0.397 174.205 174.600 0.003 0.000 1.094 126 S CA -0.515 57.686 58.200 0.003 0.000 1.081 126 S CB 1.086 64.287 63.200 0.002 0.000 1.007 126 S HN 0.046 8.358 8.310 0.003 0.000 0.475 127 S N 3.550 119.252 115.700 0.003 0.000 2.608 127 S HA 0.272 4.745 4.470 0.004 0.000 0.291 127 S C -0.295 174.307 174.600 0.003 0.000 1.146 127 S CA 0.176 58.378 58.200 0.003 0.000 1.043 127 S CB 0.578 63.780 63.200 0.003 0.000 1.037 127 S HN 0.376 8.687 8.310 0.003 0.000 0.520 128 G N 0.000 108.802 108.800 0.004 0.000 5.446 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 128 G CA 0.000 45.102 45.100 0.004 0.000 0.502 128 G HN 0.000 8.293 8.290 0.004 0.000 0.925