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 1blk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSVAPVETLE VEKWFFRTIS RKDAERQLLA PMNKAGSFLI RESESNKGAF DATA SEQUENCE SLSVKDITTQ GEVVKHYKIR SLDNGGYYIS PRITFPTLQA LVQHYSKKGD DATA SEQUENCE GLCQKLTLPC VNLA 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.903 174.900 0.004 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 0.384 116.087 115.700 0.005 0.000 2.333 2 S HA 0.306 4.779 4.470 0.004 0.000 0.208 2 S C -0.680 173.923 174.600 0.005 0.000 0.911 2 S CA -0.192 58.011 58.200 0.004 0.000 1.075 2 S CB 0.628 63.830 63.200 0.004 0.000 1.293 2 S HN 0.666 8.979 8.310 0.006 0.000 0.396 3 V N 1.137 121.054 119.914 0.005 0.000 5.919 3 V HA -0.283 3.840 4.120 0.005 0.000 0.195 3 V C -1.617 174.481 176.094 0.007 0.000 0.690 3 V CA 0.968 63.272 62.300 0.005 0.000 0.572 3 V CB -1.158 30.668 31.823 0.005 0.000 0.449 3 V HN 0.187 8.380 8.190 0.005 0.000 0.430 4 A N 3.753 126.578 122.820 0.007 0.000 1.554 4 A HA 0.242 4.568 4.320 0.009 0.000 0.198 4 A C -2.398 175.192 177.584 0.010 0.000 1.649 4 A CA 0.473 52.515 52.037 0.009 0.000 1.362 4 A CB -0.026 18.979 19.000 0.009 0.000 1.254 4 A HN -0.186 7.968 8.150 0.007 0.000 0.492 5 P HA -0.093 4.334 4.420 0.011 0.000 0.263 5 P C -1.387 175.918 177.300 0.008 0.000 1.276 5 P CA 0.159 63.265 63.100 0.009 0.000 0.986 5 P CB -1.192 30.514 31.700 0.009 0.000 1.105 6 V N 4.433 124.352 119.914 0.009 0.000 4.414 6 V HA -0.045 4.080 4.120 0.007 0.000 0.281 6 V C -1.212 174.886 176.094 0.008 0.000 0.943 6 V CA 0.360 62.665 62.300 0.008 0.000 1.430 6 V CB 0.621 32.449 31.823 0.007 0.000 0.637 6 V HN -0.333 7.863 8.190 0.010 0.000 0.476 7 E N 4.676 124.881 120.200 0.008 0.000 2.613 7 E HA -0.158 4.197 4.350 0.008 0.000 0.161 7 E C -0.764 175.842 176.600 0.009 0.000 1.664 7 E CA 0.644 57.048 56.400 0.008 0.000 0.661 7 E CB -0.565 29.138 29.700 0.005 0.000 1.098 7 E HN 0.025 8.390 8.360 0.009 0.000 0.364 8 T N -1.923 112.639 114.554 0.012 0.000 3.444 8 T HA 0.136 4.495 4.350 0.015 0.000 0.265 8 T C -0.764 173.947 174.700 0.019 0.000 1.537 8 T CA -0.758 61.351 62.100 0.016 0.000 1.530 8 T CB -0.291 68.587 68.868 0.018 0.000 0.958 8 T HN -0.107 8.140 8.240 0.013 0.000 0.684 9 L N 3.252 124.483 121.223 0.014 0.000 2.410 9 L HA -0.016 4.335 4.340 0.019 0.000 0.273 9 L C 0.355 177.234 176.870 0.016 0.000 1.144 9 L CA 0.195 55.043 54.840 0.013 0.000 0.863 9 L CB 0.338 42.398 42.059 0.001 0.000 1.140 9 L HN -0.315 7.921 8.230 0.010 0.000 0.463 10 E N 5.767 125.983 120.200 0.026 0.000 2.194 10 E HA 0.067 4.436 4.350 0.032 0.000 0.284 10 E C -0.734 175.869 176.600 0.005 0.000 1.035 10 E CA 0.194 56.612 56.400 0.030 0.000 0.836 10 E CB 0.562 30.292 29.700 0.050 0.000 1.070 10 E HN 0.240 8.620 8.360 0.034 0.000 0.401 11 V N 2.026 121.936 119.914 -0.008 0.000 3.214 11 V HA 0.359 4.427 4.120 -0.086 0.000 0.433 11 V C -1.247 174.861 176.094 0.022 0.000 1.469 11 V CA -1.286 60.993 62.300 -0.035 0.000 1.825 11 V CB 0.450 32.244 31.823 -0.048 0.000 1.245 11 V HN 0.399 8.597 8.190 0.014 0.000 0.637 12 E N 2.003 122.208 120.200 0.008 0.000 2.374 12 E HA 0.050 4.455 4.350 0.091 0.000 0.260 12 E C 1.238 177.894 176.600 0.093 0.000 1.101 12 E CA -0.738 55.705 56.400 0.071 0.000 0.907 12 E CB 0.955 30.743 29.700 0.147 0.000 1.014 12 E HN -0.201 8.135 8.360 -0.040 0.000 0.427 13 K N 3.285 123.748 120.400 0.105 0.000 3.387 13 K HA -0.019 4.219 4.320 -0.136 0.000 0.300 13 K C -0.719 175.944 176.600 0.105 0.000 0.980 13 K CA -0.005 56.277 56.287 -0.008 0.000 1.098 13 K CB -2.854 29.608 32.500 -0.062 0.000 1.227 13 K HN 0.785 9.098 8.250 0.105 0.000 0.367 14 W N -2.941 118.399 121.300 0.067 0.000 5.217 14 W HA 0.276 5.167 4.660 0.062 -0.194 0.176 14 W C -1.946 174.716 176.519 0.239 0.000 1.081 14 W CA -0.141 57.259 57.345 0.091 0.000 1.972 14 W CB 1.800 31.268 29.460 0.014 0.000 0.649 14 W HN 0.066 8.157 8.180 0.104 0.151 1.057 15 F N 2.952 122.390 119.950 -0.852 0.000 2.567 15 F HA 0.201 4.379 4.527 -0.582 0.000 0.352 15 F C -2.408 173.290 175.800 -0.171 0.000 1.229 15 F CA -2.107 55.379 58.000 -0.858 0.000 1.228 15 F CB -1.587 36.514 39.000 -1.497 0.000 1.568 15 F HN -0.736 6.940 8.300 -1.041 0.000 0.634 16 F N 6.921 126.709 119.950 -0.271 0.000 2.411 16 F HA 0.188 4.518 4.527 -0.329 0.000 0.324 16 F C 0.301 175.924 175.800 -0.296 0.000 1.086 16 F CA -1.171 56.672 58.000 -0.263 0.000 1.028 16 F CB 3.284 42.238 39.000 -0.078 0.000 1.284 16 F HN -0.573 7.882 8.300 0.259 0.000 0.501 17 R N -0.357 119.919 120.500 -0.373 0.000 2.716 17 R HA -0.046 4.148 4.340 -0.244 0.000 0.202 17 R C -0.282 175.976 176.300 -0.070 0.000 1.114 17 R CA 0.092 56.039 56.100 -0.255 0.000 1.084 17 R CB 0.630 30.737 30.300 -0.322 0.000 1.282 17 R HN 0.046 7.881 8.270 -0.724 0.000 0.506 18 T N -0.105 114.403 114.554 -0.077 0.000 3.766 18 T HA 0.002 4.422 4.350 0.013 -0.062 0.327 18 T C -0.435 174.258 174.700 -0.011 0.000 1.595 18 T CA -0.442 61.641 62.100 -0.029 0.000 1.204 18 T CB -1.862 66.973 68.868 -0.055 0.000 1.245 18 T HN 0.091 8.263 8.240 -0.114 0.000 0.875 19 I N 4.626 125.222 120.570 0.043 0.000 3.004 19 I HA -0.147 4.041 4.170 0.030 0.000 0.287 19 I C -0.415 175.738 176.117 0.062 0.000 1.144 19 I CA 0.344 61.688 61.300 0.074 0.000 1.353 19 I CB 1.305 39.428 38.000 0.204 0.000 1.417 19 I HN -0.449 7.747 8.210 0.081 0.063 0.602 20 S N 2.466 118.199 115.700 0.054 0.000 2.589 20 S HA -0.118 4.374 4.470 0.037 0.000 0.265 20 S C 1.062 175.698 174.600 0.059 0.000 1.342 20 S CA -0.078 58.149 58.200 0.045 0.000 1.005 20 S CB 1.602 64.823 63.200 0.035 0.000 0.909 20 S HN -0.006 8.463 8.310 0.056 -0.125 0.555 21 R N 5.476 126.013 120.500 0.061 0.000 2.075 21 R HA -0.354 4.035 4.340 0.082 0.000 0.230 21 R C 1.321 177.671 176.300 0.083 0.000 1.140 21 R CA 4.308 60.462 56.100 0.089 0.000 0.928 21 R CB -0.009 30.362 30.300 0.119 0.000 0.834 21 R HN 0.569 8.870 8.270 0.051 0.000 0.429 22 K N -3.057 117.382 120.400 0.064 0.000 2.360 22 K HA -0.206 4.148 4.320 0.057 0.000 0.201 22 K C 1.253 177.879 176.600 0.043 0.000 1.046 22 K CA 2.292 58.609 56.287 0.049 0.000 0.945 22 K CB -1.645 30.875 32.500 0.033 0.000 0.750 22 K HN 0.343 8.627 8.250 0.056 0.000 0.464 23 D N 0.465 120.894 120.400 0.049 0.000 2.106 23 D HA -0.146 4.519 4.640 0.043 0.000 0.203 23 D C 1.637 177.964 176.300 0.045 0.000 0.977 23 D CA 2.821 56.852 54.000 0.052 0.000 0.844 23 D CB -0.742 40.101 40.800 0.071 0.000 1.002 23 D HN -0.265 8.010 8.370 0.054 0.127 0.461 24 A N -0.192 122.659 122.820 0.052 0.000 1.948 24 A HA -0.322 3.991 4.320 -0.011 0.000 0.220 24 A C 2.103 179.681 177.584 -0.009 0.000 1.177 24 A CA 3.043 55.089 52.037 0.015 0.000 0.636 24 A CB -0.658 18.358 19.000 0.028 0.000 0.815 24 A HN -0.148 8.042 8.150 0.068 0.000 0.449 25 E N -2.619 117.590 120.200 0.015 0.000 2.072 25 E HA -0.365 3.990 4.350 0.008 0.000 0.191 25 E C 2.358 178.964 176.600 0.011 0.000 0.985 25 E CA 3.193 59.605 56.400 0.020 0.000 0.801 25 E CB -0.121 29.610 29.700 0.052 0.000 0.750 25 E HN -0.468 7.883 8.360 0.032 0.028 0.452 26 R N -1.379 119.129 120.500 0.014 0.000 2.120 26 R HA -0.356 3.990 4.340 0.011 0.000 0.234 26 R C 1.686 177.986 176.300 0.000 0.000 1.123 26 R CA 2.772 58.878 56.100 0.010 0.000 0.975 26 R CB -0.561 29.749 30.300 0.017 0.000 0.866 26 R HN -0.210 7.860 8.270 0.022 0.212 0.446 27 Q N -2.303 117.489 119.800 -0.012 0.000 2.033 27 Q HA -0.181 4.146 4.340 -0.022 0.000 0.196 27 Q C 3.169 179.150 176.000 -0.031 0.000 0.970 27 Q CA 2.157 57.940 55.803 -0.034 0.000 0.828 27 Q CB 0.318 29.003 28.738 -0.089 0.000 0.895 27 Q HN -0.498 7.742 8.270 -0.009 0.025 0.440 28 L N 0.133 121.339 121.223 -0.028 0.000 2.046 28 L HA -0.277 4.059 4.340 -0.007 0.000 0.208 28 L C 2.342 179.212 176.870 0.001 0.000 1.077 28 L CA 2.938 57.772 54.840 -0.009 0.000 0.747 28 L CB -0.023 42.032 42.059 -0.005 0.000 0.896 28 L HN -0.130 8.082 8.230 -0.030 0.000 0.432 29 L N -5.972 115.251 121.223 0.000 0.000 2.633 29 L HA -0.178 4.165 4.340 0.006 0.000 0.235 29 L C -0.122 176.750 176.870 0.004 0.000 1.163 29 L CA 0.235 55.078 54.840 0.004 0.000 0.859 29 L CB -1.256 40.806 42.059 0.005 0.000 0.973 29 L HN -0.006 8.117 8.230 -0.001 0.107 0.451 30 A N -0.391 122.430 122.820 0.001 0.000 2.498 30 A HA 0.012 4.333 4.320 0.003 0.000 0.239 30 A C -0.937 176.650 177.584 0.004 0.000 1.068 30 A CA -1.696 50.343 52.037 0.002 0.000 0.766 30 A CB -0.712 18.287 19.000 -0.001 0.000 1.003 30 A HN -0.568 7.370 8.150 -0.002 0.210 0.497 31 P HA -0.157 4.267 4.420 0.006 0.000 0.234 31 P C -0.091 177.213 177.300 0.006 0.000 1.167 31 P CA 1.688 64.792 63.100 0.006 0.000 0.763 31 P CB 0.068 31.771 31.700 0.005 0.000 0.835 32 M N -2.852 116.751 119.600 0.005 0.000 2.193 32 M HA -0.136 4.347 4.480 0.006 0.000 0.265 32 M C 0.100 176.404 176.300 0.008 0.000 1.071 32 M CA 1.697 57.000 55.300 0.006 0.000 1.140 32 M CB 0.331 32.933 32.600 0.005 0.000 1.369 32 M HN -0.103 8.145 8.290 0.004 0.044 0.423 33 N N -2.285 116.420 118.700 0.009 0.000 2.476 33 N HA 0.040 4.789 4.740 0.016 0.000 0.276 33 N C -1.921 173.601 175.510 0.019 0.000 1.204 33 N CA 0.106 53.165 53.050 0.015 0.000 0.974 33 N CB 1.882 40.377 38.487 0.015 0.000 1.204 33 N HN -0.647 7.632 8.380 0.007 0.105 0.543 34 K N -1.488 118.930 120.400 0.029 0.000 2.308 34 K HA 0.405 4.742 4.320 0.027 0.000 0.268 34 K C -1.369 175.263 176.600 0.054 0.000 0.992 34 K CA -2.628 53.679 56.287 0.033 0.000 0.836 34 K CB 1.390 33.905 32.500 0.025 0.000 1.507 34 K HN 0.000 8.271 8.250 0.034 0.000 0.394 35 A N 0.973 123.825 122.820 0.053 0.000 2.532 35 A HA -0.273 4.263 4.320 0.080 -0.169 0.269 35 A C 0.417 178.072 177.584 0.118 0.000 1.079 35 A CA 2.030 54.113 52.037 0.078 0.000 0.800 35 A CB -1.498 17.537 19.000 0.058 0.000 1.000 35 A HN 0.480 8.653 8.150 0.039 0.000 0.522 36 G N 3.614 112.548 108.800 0.224 0.000 3.134 36 G HA2 -0.185 4.092 3.960 0.339 0.000 0.195 36 G HA3 -0.185 3.838 3.960 0.106 0.000 0.195 36 G C -0.175 174.870 174.900 0.243 0.000 1.054 36 G CA -0.166 45.077 45.100 0.238 0.000 0.828 36 G HN 0.265 8.704 8.290 0.248 0.000 0.462 37 S N 3.787 119.610 115.700 0.206 0.000 2.533 37 S HA 0.089 4.672 4.470 0.112 -0.045 0.282 37 S C -0.935 173.910 174.600 0.408 0.000 1.304 37 S CA 0.405 58.717 58.200 0.186 0.000 1.063 37 S CB 0.524 63.781 63.200 0.095 0.000 0.881 37 S HN -0.561 7.830 8.310 0.135 0.000 0.493 38 F N 0.513 120.474 119.950 0.018 0.000 2.691 38 F HA 0.900 5.621 4.527 0.017 -0.183 0.334 38 F C -0.187 175.637 175.800 0.040 0.000 1.107 38 F CA -2.411 55.611 58.000 0.037 0.000 0.991 38 F CB 4.776 43.814 39.000 0.063 0.000 1.400 38 F HN -0.131 8.330 8.300 0.269 0.000 0.503 39 L N -0.479 120.910 121.223 0.277 0.000 2.528 39 L HA 0.373 4.943 4.340 0.173 -0.126 0.267 39 L C -2.166 174.853 176.870 0.248 0.000 0.961 39 L CA 0.223 55.166 54.840 0.172 0.000 0.866 39 L CB 3.657 45.734 42.059 0.030 0.000 1.248 39 L HN 0.349 8.736 8.230 0.262 0.000 0.404 40 I N 6.174 126.958 120.570 0.356 0.000 2.347 40 I HA 0.459 4.999 4.170 0.291 -0.196 0.283 40 I C -2.182 174.151 176.117 0.360 0.000 1.058 40 I CA -2.008 59.511 61.300 0.364 0.000 1.202 40 I CB 1.833 40.113 38.000 0.467 0.000 1.386 40 I HN 0.613 9.056 8.210 0.389 0.000 0.475 41 R N 7.605 128.271 120.500 0.278 0.000 2.532 41 R HA 0.617 5.442 4.340 0.247 -0.337 0.272 41 R C -1.255 175.218 176.300 0.289 0.000 1.032 41 R CA -2.955 53.291 56.100 0.244 0.000 1.089 41 R CB 2.213 32.600 30.300 0.145 0.000 1.098 41 R HN -0.595 7.795 8.270 0.199 0.000 0.526 42 E N -0.033 120.251 120.200 0.140 0.000 2.266 42 E HA 0.096 4.312 4.350 -0.224 0.000 0.277 42 E C -0.794 175.714 176.600 -0.153 0.000 1.018 42 E CA -1.329 54.963 56.400 -0.180 0.000 0.840 42 E CB 0.901 30.316 29.700 -0.474 0.000 1.082 42 E HN -0.195 8.169 8.360 0.099 0.056 0.395 43 S N 2.052 117.634 115.700 -0.198 0.000 2.430 43 S HA 0.003 4.447 4.470 -0.043 0.000 0.282 43 S C 0.825 175.353 174.600 -0.120 0.000 1.186 43 S CA -0.248 57.896 58.200 -0.093 0.000 1.060 43 S CB -0.084 63.089 63.200 -0.044 0.000 0.966 43 S HN 0.162 8.154 8.310 -0.350 0.109 0.501 44 E N 8.504 128.656 120.200 -0.079 0.000 2.705 44 E HA 0.001 4.292 4.350 -0.098 0.000 0.272 44 E C -0.751 175.819 176.600 -0.050 0.000 1.528 44 E CA 0.564 56.921 56.400 -0.072 0.000 1.750 44 E CB -1.946 27.723 29.700 -0.052 0.000 1.439 44 E HN 0.641 8.969 8.360 -0.053 0.000 0.449 45 S N -0.345 115.324 115.700 -0.053 0.000 2.917 45 S HA 0.002 4.455 4.470 -0.028 0.000 0.269 45 S C -0.329 174.252 174.600 -0.033 0.000 1.072 45 S CA 0.378 58.558 58.200 -0.033 0.000 0.967 45 S CB 1.842 65.031 63.200 -0.019 0.000 0.906 45 S HN 0.084 8.208 8.310 -0.073 0.143 0.463 46 N N 3.416 122.088 118.700 -0.046 0.000 2.430 46 N HA 0.156 4.885 4.740 -0.019 0.000 0.292 46 N C 0.257 175.733 175.510 -0.057 0.000 1.051 46 N CA -0.378 52.650 53.050 -0.036 0.000 0.917 46 N CB 1.242 39.718 38.487 -0.019 0.000 1.164 46 N HN -0.558 7.782 8.380 -0.067 0.000 0.484 47 K N 2.485 122.870 120.400 -0.026 0.000 3.277 47 K HA -0.006 4.293 4.320 -0.034 0.000 0.291 47 K C -0.533 176.076 176.600 0.014 0.000 0.994 47 K CA 0.231 56.510 56.287 -0.013 0.000 1.147 47 K CB -2.935 29.567 32.500 0.002 0.000 1.185 47 K HN 0.587 8.830 8.250 -0.011 0.000 0.422 48 G N -2.082 106.716 108.800 -0.004 0.000 3.987 48 G HA2 -0.120 3.954 3.960 0.190 0.000 0.220 48 G HA3 -0.120 3.913 3.960 0.122 0.000 0.220 48 G C -1.599 173.427 174.900 0.210 0.000 0.871 48 G CA 0.097 45.268 45.100 0.119 0.000 0.881 48 G HN -0.007 8.142 8.290 -0.084 0.090 0.674 49 A N 0.486 123.328 122.820 0.036 0.000 2.282 49 A HA 0.240 4.793 4.320 0.388 0.000 0.319 49 A C -2.018 175.536 177.584 -0.051 0.000 1.121 49 A CA -0.832 51.294 52.037 0.149 0.000 0.836 49 A CB 2.131 21.185 19.000 0.089 0.000 1.146 49 A HN -0.840 7.261 8.150 -0.081 0.000 0.494 50 F N -2.558 117.493 119.950 0.168 0.000 2.790 50 F HA 0.375 5.120 4.527 0.120 -0.146 0.337 50 F C -0.871 174.991 175.800 0.104 0.000 1.163 50 F CA -0.704 57.380 58.000 0.140 0.000 0.997 50 F CB 4.864 43.960 39.000 0.159 0.000 1.437 50 F HN -0.079 8.500 8.300 0.464 0.000 0.512 51 S N -2.398 113.483 115.700 0.302 0.000 2.607 51 S HA 0.591 5.291 4.470 0.154 -0.138 0.273 51 S C -2.118 172.569 174.600 0.145 0.000 1.148 51 S CA -0.690 57.603 58.200 0.155 0.000 0.833 51 S CB 3.941 67.177 63.200 0.060 0.000 1.130 51 S HN 0.597 9.151 8.310 0.407 0.000 0.470 52 L N 2.022 123.275 121.223 0.052 0.000 2.516 52 L HA 0.664 5.336 4.340 0.098 -0.274 0.267 52 L C -2.169 174.621 176.870 -0.132 0.000 0.957 52 L CA -0.366 54.503 54.840 0.048 0.000 0.860 52 L CB 4.408 46.557 42.059 0.150 0.000 1.265 52 L HN -0.008 8.228 8.230 0.009 0.000 0.403 53 S N 6.954 122.545 115.700 -0.181 0.000 2.489 53 S HA 0.753 5.361 4.470 -0.289 -0.311 0.291 53 S C -1.460 172.946 174.600 -0.323 0.000 1.151 53 S CA -1.201 56.848 58.200 -0.251 0.000 1.082 53 S CB 1.702 64.783 63.200 -0.198 0.000 1.019 53 S HN 0.527 8.799 8.310 -0.064 0.000 0.492 54 V N 2.486 122.188 119.914 -0.353 0.000 3.007 54 V HA 0.448 4.573 4.120 -0.303 -0.187 0.311 54 V C -1.514 174.497 176.094 -0.137 0.000 1.120 54 V CA -2.126 59.918 62.300 -0.426 0.000 0.980 54 V CB 4.458 35.778 31.823 -0.838 0.000 1.033 54 V HN -0.332 7.815 8.190 -0.227 -0.093 0.429 55 K N 3.052 123.435 120.400 -0.029 0.000 2.339 55 K HA -0.017 4.413 4.320 -0.012 -0.117 0.286 55 K C -1.379 175.223 176.600 0.002 0.000 1.050 55 K CA -0.006 56.278 56.287 -0.004 0.000 0.956 55 K CB 1.115 33.630 32.500 0.024 0.000 0.990 55 K HN 0.008 8.280 8.250 0.036 0.000 0.475 56 D N 5.503 125.902 120.400 -0.002 0.000 2.192 56 D HA 0.140 4.789 4.640 0.016 0.000 0.246 56 D C -2.130 174.175 176.300 0.008 0.000 1.042 56 D CA -1.155 52.849 54.000 0.007 0.000 0.847 56 D CB 2.773 43.573 40.800 0.001 0.000 1.186 56 D HN -0.566 7.687 8.370 -0.009 0.112 0.461 57 I N 3.269 123.847 120.570 0.014 0.000 2.328 57 I HA 0.236 4.411 4.170 0.009 0.000 0.287 57 I C -0.803 175.320 176.117 0.010 0.000 1.012 57 I CA -1.732 59.575 61.300 0.012 0.000 1.195 57 I CB -0.858 37.151 38.000 0.016 0.000 1.350 57 I HN 0.283 8.504 8.210 0.019 0.000 0.464 58 T N 7.960 122.517 114.554 0.006 0.000 2.901 58 T HA 0.348 4.702 4.350 0.006 0.000 0.293 58 T C 0.248 174.949 174.700 0.003 0.000 1.084 58 T CA -2.156 59.947 62.100 0.004 0.000 1.008 58 T CB 2.009 70.877 68.868 0.001 0.000 1.170 58 T HN 0.106 8.349 8.240 0.005 0.000 0.509 59 T N 2.120 116.676 114.554 0.002 0.000 3.072 59 T HA -0.108 4.243 4.350 0.002 0.000 0.266 59 T C 0.167 174.867 174.700 -0.001 0.000 1.127 59 T CA 1.452 63.552 62.100 0.001 0.000 1.107 59 T CB 0.086 68.955 68.868 0.002 0.000 0.910 59 T HN 0.088 8.330 8.240 0.003 0.000 0.513 60 Q N 0.688 120.487 119.800 -0.002 0.000 2.399 60 Q HA 0.043 4.380 4.340 -0.004 0.000 0.307 60 Q C -0.452 175.545 176.000 -0.005 0.000 0.933 60 Q CA -0.657 55.143 55.803 -0.005 0.000 0.995 60 Q CB -0.214 28.520 28.738 -0.007 0.000 1.191 60 Q HN -0.590 7.617 8.270 -0.002 0.062 0.426 61 G N 0.250 109.049 108.800 -0.003 0.000 2.730 61 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.686 61 G HA3 -0.391 3.567 3.960 -0.004 0.000 0.686 61 G C -2.112 172.788 174.900 -0.001 0.000 1.343 61 G CA -0.680 44.419 45.100 -0.002 0.000 0.826 61 G HN -0.647 7.535 8.290 -0.001 0.107 0.582 62 E N 1.231 121.431 120.200 0.000 0.000 2.259 62 E HA 0.206 4.671 4.350 0.002 -0.113 0.281 62 E C 0.121 176.721 176.600 -0.000 0.000 1.027 62 E CA -0.439 55.962 56.400 0.002 0.000 0.838 62 E CB 1.021 30.723 29.700 0.004 0.000 1.066 62 E HN -0.033 8.328 8.360 0.001 0.000 0.401 63 V N 1.183 121.096 119.914 -0.001 0.000 3.119 63 V HA 0.456 4.575 4.120 -0.001 0.000 0.309 63 V C -2.035 174.060 176.094 0.000 0.000 1.304 63 V CA -3.030 59.269 62.300 -0.002 0.000 1.057 63 V CB 2.968 34.785 31.823 -0.010 0.000 1.150 63 V HN 0.864 9.054 8.190 0.000 0.000 0.474 64 V N -1.724 118.193 119.914 0.006 0.000 3.352 64 V HA 0.408 4.647 4.120 -0.013 -0.127 0.299 64 V C -0.744 175.351 176.094 0.000 0.000 1.228 64 V CA -2.694 59.608 62.300 0.005 0.000 1.017 64 V CB 2.729 34.569 31.823 0.028 0.000 1.237 64 V HN -0.098 8.096 8.190 0.008 0.000 0.472 65 K N -2.597 117.795 120.400 -0.012 0.000 2.480 65 K HA 0.277 4.552 4.320 -0.075 0.000 0.258 65 K C -2.344 174.236 176.600 -0.033 0.000 0.990 65 K CA -0.986 55.262 56.287 -0.065 0.000 0.857 65 K CB 3.665 36.106 32.500 -0.097 0.000 1.384 65 K HN 0.129 8.409 8.250 -0.042 -0.056 0.446 66 H N 0.192 119.011 119.070 -0.419 0.000 3.172 66 H HA 0.542 5.159 4.556 -0.189 -0.174 0.322 66 H C -0.996 174.012 175.328 -0.532 0.000 1.003 66 H CA -0.183 55.671 56.048 -0.323 0.000 1.466 66 H CB 1.279 30.918 29.762 -0.205 0.000 1.673 66 H HN 0.286 8.320 8.280 -0.410 0.000 0.512 67 Y N 5.436 125.715 120.300 -0.036 0.000 2.328 67 Y HA 0.191 4.738 4.550 -0.004 0.000 0.336 67 Y C -1.021 174.881 175.900 0.004 0.000 0.960 67 Y CA -1.196 56.888 58.100 -0.027 0.000 1.134 67 Y CB 2.100 40.511 38.460 -0.080 0.000 1.166 67 Y HN 0.634 8.875 8.280 -0.065 0.000 0.464 68 K N 4.522 124.995 120.400 0.121 0.000 2.338 68 K HA 0.043 4.420 4.320 0.096 0.000 0.290 68 K C -0.756 175.885 176.600 0.068 0.000 1.069 68 K CA -0.244 56.094 56.287 0.085 0.000 0.941 68 K CB -0.782 31.745 32.500 0.046 0.000 1.023 68 K HN 0.440 8.756 8.250 0.109 0.000 0.477 69 I N 2.261 122.905 120.570 0.123 0.000 2.312 69 I HA 0.477 4.866 4.170 0.080 -0.171 0.291 69 I C -0.353 175.862 176.117 0.163 0.000 1.031 69 I CA -1.230 60.168 61.300 0.164 0.000 1.293 69 I CB 0.387 38.549 38.000 0.269 0.000 1.403 69 I HN -0.428 7.877 8.210 0.159 0.000 0.484 70 R N 6.646 127.143 120.500 -0.006 0.000 2.607 70 R HA 0.257 4.640 4.340 0.072 0.000 0.261 70 R C -1.577 174.788 176.300 0.107 0.000 1.051 70 R CA -1.018 55.080 56.100 -0.004 0.000 1.110 70 R CB 3.501 33.666 30.300 -0.224 0.000 1.158 70 R HN 0.162 8.327 8.270 -0.175 0.000 0.543 71 S N 0.769 116.504 115.700 0.059 0.000 2.756 71 S HA 0.772 5.318 4.470 -0.306 -0.260 0.303 71 S C -0.764 173.817 174.600 -0.033 0.000 1.135 71 S CA -1.726 56.415 58.200 -0.097 0.000 1.066 71 S CB 1.468 64.641 63.200 -0.044 0.000 1.008 71 S HN 0.149 8.505 8.310 0.077 0.000 0.482 72 L N 4.582 125.778 121.223 -0.045 0.000 2.325 72 L HA 0.269 4.632 4.340 0.038 0.000 0.279 72 L C 1.751 178.598 176.870 -0.038 0.000 1.054 72 L CA -1.371 53.473 54.840 0.007 0.000 0.804 72 L CB -0.024 42.067 42.059 0.055 0.000 1.200 72 L HN -0.075 7.973 8.230 -0.122 0.108 0.436 73 D N 2.427 122.820 120.400 -0.013 0.000 2.263 73 D HA -0.262 4.367 4.640 -0.019 0.000 0.208 73 D C -0.241 176.048 176.300 -0.020 0.000 0.971 73 D CA 2.471 56.462 54.000 -0.015 0.000 0.867 73 D CB 0.012 40.810 40.800 -0.004 0.000 0.929 73 D HN 0.641 9.014 8.370 0.004 0.000 0.492 74 N N -3.509 115.177 118.700 -0.023 0.000 2.547 74 N HA 0.085 4.812 4.740 -0.023 0.000 0.285 74 N C -1.433 174.057 175.510 -0.034 0.000 1.600 74 N CA -0.229 52.805 53.050 -0.026 0.000 0.872 74 N CB 0.198 38.671 38.487 -0.024 0.000 1.412 74 N HN -0.392 7.949 8.380 -0.019 0.027 0.489 75 G N -2.229 106.550 108.800 -0.034 0.000 4.490 75 G HA2 0.160 4.097 3.960 -0.038 0.000 0.233 75 G HA3 0.160 4.103 3.960 -0.028 0.000 0.233 75 G C -0.292 174.601 174.900 -0.012 0.000 1.027 75 G CA 0.025 45.108 45.100 -0.029 0.000 0.829 75 G HN -0.637 7.539 8.290 -0.040 0.090 0.343 76 G N 1.458 110.212 108.800 -0.077 0.000 3.434 76 G HA2 -0.459 3.322 3.960 -0.298 0.000 0.343 76 G HA3 -0.459 3.703 3.960 0.009 -0.196 0.343 76 G C -1.611 172.956 174.900 -0.555 0.000 1.240 76 G CA 1.268 46.243 45.100 -0.209 0.000 0.996 76 G HN -0.526 7.720 8.290 -0.074 0.000 0.650 77 Y N -0.699 119.711 120.300 0.183 0.000 2.534 77 Y HA 0.938 5.871 4.550 0.196 -0.266 0.345 77 Y C -1.598 174.489 175.900 0.312 0.000 1.031 77 Y CA -2.095 56.134 58.100 0.214 0.000 1.022 77 Y CB 4.222 42.782 38.460 0.167 0.000 1.292 77 Y HN -0.228 8.203 8.280 0.252 0.000 0.459 78 Y N -2.724 117.761 120.300 0.308 0.000 2.482 78 Y HA 0.458 5.189 4.550 0.301 0.000 0.334 78 Y C -2.353 173.694 175.900 0.246 0.000 1.091 78 Y CA -1.126 57.117 58.100 0.238 0.000 1.027 78 Y CB 2.905 41.430 38.460 0.108 0.000 1.306 78 Y HN -0.119 8.328 8.280 0.278 0.000 0.446 79 I N -2.922 117.829 120.570 0.302 0.000 3.971 79 I HA 0.688 4.992 4.170 -0.044 -0.160 0.303 79 I C -0.436 175.842 176.117 0.269 0.000 1.233 79 I CA -0.250 61.141 61.300 0.153 0.000 1.346 79 I CB 1.929 40.023 38.000 0.157 0.000 1.273 79 I HN -0.424 8.084 8.210 0.495 0.000 0.448 80 S N 0.786 116.713 115.700 0.379 0.000 2.478 80 S HA 0.526 5.174 4.470 0.297 0.000 0.312 80 S C -1.471 173.334 174.600 0.341 0.000 1.094 80 S CA -2.527 55.866 58.200 0.321 0.000 1.081 80 S CB 1.871 65.219 63.200 0.245 0.000 1.007 80 S HN -0.412 8.143 8.310 0.408 0.000 0.475 81 P HA 0.043 4.298 4.420 -0.275 0.000 0.239 81 P C -0.234 177.031 177.300 -0.060 0.000 1.184 81 P CA 0.883 63.966 63.100 -0.029 0.000 0.760 81 P CB 0.006 31.672 31.700 -0.056 0.000 0.884 82 R N -3.668 116.846 120.500 0.024 0.000 2.297 82 R HA 0.008 4.325 4.340 -0.037 0.000 0.197 82 R C -0.312 175.963 176.300 -0.041 0.000 0.943 82 R CA 0.331 56.428 56.100 -0.005 0.000 1.038 82 R CB -0.058 30.263 30.300 0.035 0.000 0.957 82 R HN -0.014 8.247 8.270 0.088 0.062 0.484 83 I N -2.975 117.576 120.570 -0.032 0.000 2.611 83 I HA 0.276 4.266 4.170 -0.301 0.000 0.287 83 I C -2.196 173.796 176.117 -0.209 0.000 1.184 83 I CA -0.499 60.700 61.300 -0.168 0.000 1.054 83 I CB 1.997 39.964 38.000 -0.055 0.000 1.257 83 I HN -0.272 7.803 8.210 0.052 0.167 0.435 84 T N 5.661 119.916 114.554 -0.499 0.000 2.940 84 T HA 0.739 5.179 4.350 -0.039 -0.114 0.288 84 T C -1.214 172.896 174.700 -0.982 0.000 1.033 84 T CA -1.790 60.077 62.100 -0.388 0.000 1.033 84 T CB 2.055 70.786 68.868 -0.228 0.000 1.079 84 T HN -0.088 7.792 8.240 -0.600 0.000 0.496 85 F N 0.023 120.018 119.950 0.075 0.000 2.664 85 F HA 0.512 5.022 4.527 -0.027 0.000 0.317 85 F C -2.301 173.554 175.800 0.092 0.000 1.108 85 F CA -2.049 55.977 58.000 0.044 0.000 0.957 85 F CB 2.354 41.385 39.000 0.052 0.000 1.365 85 F HN 0.441 8.811 8.300 0.116 0.000 0.475 86 P HA 0.202 4.696 4.420 0.122 0.000 0.220 86 P C -0.920 176.553 177.300 0.288 0.000 1.154 86 P CA 0.790 64.002 63.100 0.188 0.000 0.837 86 P CB 0.693 32.466 31.700 0.122 0.000 0.815 87 T N -5.233 109.500 114.554 0.299 0.000 2.812 87 T HA 0.074 4.742 4.350 0.531 0.000 0.294 87 T C -0.449 174.265 174.700 0.023 0.000 1.159 87 T CA -2.883 59.358 62.100 0.235 0.000 1.008 87 T CB 2.131 71.039 68.868 0.067 0.000 1.289 87 T HN -0.858 7.522 8.240 0.233 0.000 0.514 88 L N 1.362 122.382 121.223 -0.338 0.000 2.376 88 L HA -0.036 4.138 4.340 -0.276 0.000 0.219 88 L C 1.275 178.044 176.870 -0.168 0.000 1.133 88 L CA 2.087 56.744 54.840 -0.305 0.000 0.816 88 L CB -0.583 41.278 42.059 -0.331 0.000 0.933 88 L HN 0.440 8.359 8.230 -0.518 0.000 0.449 89 Q N -0.260 119.505 119.800 -0.058 0.000 2.119 89 Q HA -0.346 3.818 4.340 -0.293 0.000 0.201 89 Q C 1.695 177.541 176.000 -0.258 0.000 0.972 89 Q CA 3.067 58.814 55.803 -0.094 0.000 0.847 89 Q CB -1.238 27.551 28.738 0.085 0.000 0.903 89 Q HN -0.157 8.013 8.270 -0.084 0.049 0.433 90 A N -1.631 121.083 122.820 -0.177 0.000 2.119 90 A HA -0.087 4.310 4.320 -0.196 -0.194 0.216 90 A C 1.690 178.904 177.584 -0.616 0.000 1.152 90 A CA 1.834 53.746 52.037 -0.209 0.000 0.708 90 A CB -0.849 18.160 19.000 0.015 0.000 0.805 90 A HN -0.486 7.609 8.150 -0.092 0.000 0.460 91 L N -0.805 120.009 121.223 -0.681 0.000 2.068 91 L HA -0.234 2.367 4.340 -2.899 0.000 0.204 91 L C 1.266 177.697 176.870 -0.732 0.000 1.076 91 L CA 3.241 57.398 54.840 -1.140 0.000 0.753 91 L CB 0.445 42.309 42.059 -0.324 0.000 0.910 91 L HN -0.667 7.179 8.230 -0.370 0.162 0.439 92 V N -0.837 118.746 119.914 -0.553 0.000 2.453 92 V HA -0.451 3.474 4.120 -0.324 0.000 0.247 92 V C 2.291 178.066 176.094 -0.532 0.000 1.048 92 V CA 3.764 65.720 62.300 -0.573 0.000 1.049 92 V CB -0.760 30.408 31.823 -1.092 0.000 0.672 92 V HN 0.315 8.060 8.190 -0.561 0.108 0.457 93 Q N -1.005 118.492 119.800 -0.505 0.000 2.084 93 Q HA -0.322 3.797 4.340 -0.368 0.000 0.202 93 Q C 2.517 178.324 176.000 -0.322 0.000 0.978 93 Q CA 3.024 58.608 55.803 -0.365 0.000 0.844 93 Q CB -0.662 27.919 28.738 -0.261 0.000 0.898 93 Q HN -0.077 7.835 8.270 -0.532 0.038 0.426 94 H N 2.010 120.754 119.070 -0.544 0.000 2.363 94 H HA -0.206 4.165 4.556 -0.308 0.000 0.301 94 H C 2.414 177.457 175.328 -0.476 0.000 1.074 94 H CA 3.445 59.190 56.048 -0.506 0.000 1.354 94 H CB 0.792 30.151 29.762 -0.673 0.000 1.397 94 H HN -0.662 7.312 8.280 -0.510 0.000 0.516 95 Y N -1.929 118.221 120.300 -0.250 0.000 2.571 95 Y HA 0.046 4.496 4.550 -0.166 0.000 0.294 95 Y C 1.748 177.487 175.900 -0.268 0.000 1.141 95 Y CA 2.012 59.979 58.100 -0.222 0.000 1.308 95 Y CB -0.984 37.363 38.460 -0.189 0.000 1.002 95 Y HN -0.006 7.886 8.280 -0.647 0.000 0.551 96 S N -0.556 115.006 115.700 -0.231 0.000 2.603 96 S HA -0.071 4.265 4.470 -0.223 0.000 0.220 96 S C 0.970 175.457 174.600 -0.188 0.000 0.967 96 S CA 2.081 60.139 58.200 -0.236 0.000 0.920 96 S CB -0.635 62.397 63.200 -0.281 0.000 0.773 96 S HN 0.024 7.980 8.310 -0.296 0.176 0.529 97 K N -1.249 119.025 120.400 -0.210 0.000 2.365 97 K HA 0.028 4.264 4.320 -0.141 0.000 0.195 97 K C -0.538 175.980 176.600 -0.137 0.000 1.079 97 K CA 0.289 56.468 56.287 -0.179 0.000 0.979 97 K CB 1.525 33.889 32.500 -0.225 0.000 0.929 97 K HN -0.243 7.688 8.250 -0.273 0.156 0.523 98 K N -2.811 117.513 120.400 -0.127 0.000 2.308 98 K HA 0.141 4.434 4.320 -0.045 0.000 0.268 98 K C -1.791 174.819 176.600 0.016 0.000 0.992 98 K CA -1.327 54.925 56.287 -0.058 0.000 0.836 98 K CB 2.012 34.471 32.500 -0.069 0.000 1.507 98 K HN -0.832 7.316 8.250 -0.170 0.000 0.394 99 G N -1.578 107.247 108.800 0.042 0.000 4.766 99 G HA2 0.192 4.218 3.960 0.116 0.000 0.331 99 G HA3 0.192 4.184 3.960 0.049 -0.002 0.331 99 G C -0.664 174.297 174.900 0.101 0.000 1.473 99 G CA -0.506 44.641 45.100 0.078 0.000 1.076 99 G HN 0.027 8.330 8.290 0.022 0.000 0.544 100 D N 2.231 122.743 120.400 0.186 0.000 2.103 100 D HA -0.119 4.598 4.640 0.128 0.000 0.199 100 D C 0.510 176.942 176.300 0.220 0.000 0.978 100 D CA 2.593 56.715 54.000 0.204 0.000 0.829 100 D CB 0.331 41.275 40.800 0.240 0.000 0.981 100 D HN -0.716 7.690 8.370 0.209 0.090 0.464 101 G N -2.169 106.808 108.800 0.295 0.000 2.742 101 G HA2 -0.008 4.028 3.960 0.128 0.000 0.204 101 G HA3 -0.008 4.009 3.960 0.096 0.000 0.204 101 G C -0.798 174.004 174.900 -0.163 0.000 1.126 101 G CA 0.046 45.200 45.100 0.091 0.000 0.829 101 G HN 0.208 8.780 8.290 0.470 0.000 0.574 102 L N -1.104 119.926 121.223 -0.321 0.000 2.357 102 L HA 0.167 4.266 4.340 -0.401 0.000 0.273 102 L C -0.002 176.823 176.870 -0.075 0.000 1.080 102 L CA -1.385 53.249 54.840 -0.343 0.000 0.803 102 L CB 1.080 42.849 42.059 -0.483 0.000 1.174 102 L HN -0.800 7.240 8.230 -0.316 0.000 0.443 103 C N -1.249 118.047 119.300 -0.006 0.000 2.472 103 C HA -0.215 4.266 4.460 0.034 0.000 0.278 103 C C -0.527 174.485 174.990 0.037 0.000 1.447 103 C CA 0.412 59.452 59.018 0.036 0.000 1.773 103 C CB 0.749 28.526 27.740 0.061 0.000 1.793 103 C HN 0.398 8.633 8.230 0.008 0.000 0.544 104 Q N -0.167 119.657 119.800 0.039 0.000 2.275 104 Q HA 0.167 4.536 4.340 0.048 0.000 0.258 104 Q C -1.433 174.625 176.000 0.097 0.000 0.960 104 Q CA -0.684 55.156 55.803 0.061 0.000 0.801 104 Q CB 3.676 32.456 28.738 0.070 0.000 1.302 104 Q HN -0.480 7.730 8.270 0.018 0.071 0.433 105 K N 2.583 123.025 120.400 0.070 0.000 2.149 105 K HA -0.064 4.308 4.320 0.087 0.000 0.245 105 K C -0.236 176.388 176.600 0.040 0.000 1.024 105 K CA -0.214 56.108 56.287 0.057 0.000 0.899 105 K CB 0.627 33.137 32.500 0.017 0.000 1.038 105 K HN 0.213 8.491 8.250 0.047 0.000 0.496 106 L N 0.261 121.428 121.223 -0.094 0.000 2.331 106 L HA 0.070 4.279 4.340 -0.218 0.000 0.278 106 L C 0.719 177.486 176.870 -0.171 0.000 1.106 106 L CA 0.595 55.277 54.840 -0.264 0.000 0.824 106 L CB -0.075 41.654 42.059 -0.549 0.000 1.142 106 L HN -0.291 7.882 8.230 -0.095 0.000 0.443 107 T N 2.439 116.916 114.554 -0.129 0.000 3.397 107 T HA 0.041 4.338 4.350 -0.087 0.000 0.233 107 T C -0.676 173.971 174.700 -0.089 0.000 0.969 107 T CA -0.416 61.634 62.100 -0.083 0.000 1.316 107 T CB 1.157 70.006 68.868 -0.031 0.000 1.175 107 T HN 0.196 8.365 8.240 -0.118 0.000 0.381 108 L N 1.042 122.230 121.223 -0.060 0.000 2.464 108 L HA 0.500 4.807 4.340 -0.054 0.000 0.266 108 L C -2.339 174.522 176.870 -0.015 0.000 0.965 108 L CA -2.525 52.292 54.840 -0.037 0.000 0.833 108 L CB 3.178 45.229 42.059 -0.013 0.000 1.296 108 L HN -0.287 7.919 8.230 -0.039 0.000 0.405 109 P HA -0.040 4.417 4.420 0.061 0.000 0.273 109 P C -1.318 176.004 177.300 0.036 0.000 1.258 109 P CA -0.597 62.535 63.100 0.054 0.000 0.802 109 P CB 0.521 32.299 31.700 0.129 0.000 1.040 110 C N -0.899 118.410 119.300 0.015 0.000 2.700 110 C HA -0.262 4.304 4.460 -0.003 -0.109 0.397 110 C C 0.054 175.033 174.990 -0.018 0.000 1.301 110 C CA 0.641 59.645 59.018 -0.024 0.000 2.219 110 C CB 1.217 28.896 27.740 -0.101 0.000 2.699 110 C HN -0.063 8.178 8.230 0.019 0.000 0.669 111 V N 1.807 121.712 119.914 -0.014 0.000 2.881 111 V HA 0.091 4.215 4.120 0.007 0.000 0.303 111 V C -1.059 175.033 176.094 -0.003 0.000 1.070 111 V CA -0.655 61.644 62.300 -0.001 0.000 1.074 111 V CB 0.574 32.398 31.823 0.002 0.000 1.012 111 V HN 0.414 8.944 8.190 -0.018 -0.351 0.482 112 N N 2.070 120.779 118.700 0.015 0.000 2.354 112 N HA -0.166 4.596 4.740 0.037 0.000 0.246 112 N C 0.086 175.611 175.510 0.025 0.000 1.285 112 N CA 0.575 53.642 53.050 0.029 0.000 0.925 112 N CB 0.231 38.740 38.487 0.036 0.000 1.174 112 N HN -0.044 8.346 8.380 0.018 0.000 0.478 113 L N 0.516 121.762 121.223 0.038 0.000 3.000 113 L HA -0.270 4.095 4.340 0.041 0.000 0.682 113 L C -1.331 175.555 176.870 0.027 0.000 1.047 113 L CA 0.182 55.042 54.840 0.033 0.000 1.334 113 L CB -0.155 41.918 42.059 0.023 0.000 1.859 113 L HN 0.275 8.537 8.230 0.054 0.000 0.890 114 A N 0.000 122.843 122.820 0.038 0.000 2.254 114 A HA 0.000 4.328 4.320 0.013 0.000 0.244 114 A CA 0.000 52.054 52.037 0.028 0.000 0.836 114 A CB 0.000 19.029 19.000 0.049 0.000 0.831 114 A HN 0.000 8.184 8.150 0.056 0.000 0.486