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 2k33_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVIIKPQVSG VIVNKLFKAG DKVKKGQTLF IIEQDQASKD FNRSKALFSQ DATA SEQUENCE SAISQKEYDS SLATLDHTEI KAPFDGTIGD ALVNIGDYVS ASTTELVRVT DATA SEQUENCE NLNPIYADGS HHHHHH 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 D HA 0.000 4.678 4.640 0.063 0.000 0.175 1 D C 0.000 176.364 176.300 0.107 0.000 2.045 1 D CA 0.000 54.053 54.000 0.088 0.000 0.868 1 D CB 0.000 40.840 40.800 0.067 0.000 0.688 2 V N 0.671 120.658 119.914 0.121 0.000 2.925 2 V HA 0.305 4.478 4.120 0.089 0.000 0.311 2 V C -1.783 174.318 176.094 0.010 0.000 1.104 2 V CA -0.837 61.526 62.300 0.105 0.000 0.954 2 V CB 3.913 35.880 31.823 0.239 0.000 1.022 2 V HN -0.287 7.970 8.190 0.111 0.000 0.427 3 I N 2.514 123.074 120.570 -0.018 0.000 2.474 3 I HA 0.338 4.464 4.170 -0.073 0.000 0.294 3 I C -0.464 175.594 176.117 -0.097 0.000 1.005 3 I CA -1.336 59.926 61.300 -0.064 0.000 1.113 3 I CB 1.905 39.870 38.000 -0.058 0.000 1.289 3 I HN 0.132 8.343 8.210 0.002 0.000 0.436 4 I N 8.500 128.985 120.570 -0.142 0.000 2.517 4 I HA -0.129 3.957 4.170 -0.140 0.000 0.285 4 I C -1.228 174.785 176.117 -0.172 0.000 1.106 4 I CA 0.670 61.872 61.300 -0.163 0.000 1.402 4 I CB -0.496 37.385 38.000 -0.198 0.000 1.399 4 I HN -0.024 8.096 8.210 -0.149 0.000 0.535 5 K N 7.075 127.398 120.400 -0.129 0.000 2.422 5 K HA 0.717 4.938 4.320 -0.165 0.000 0.251 5 K C -2.010 174.529 176.600 -0.101 0.000 0.933 5 K CA -3.985 52.226 56.287 -0.126 0.000 0.798 5 K CB 0.357 32.800 32.500 -0.096 0.000 1.238 5 K HN -0.097 8.092 8.250 -0.102 0.000 0.428 6 P HA 0.107 4.496 4.420 -0.053 0.000 0.296 6 P C -1.409 175.852 177.300 -0.066 0.000 1.295 6 P CA -0.480 62.575 63.100 -0.076 0.000 0.754 6 P CB 0.846 32.494 31.700 -0.087 0.000 1.311 7 Q N -3.306 116.460 119.800 -0.057 0.000 2.189 7 Q HA 0.022 4.313 4.340 -0.083 0.000 0.223 7 Q C -1.382 174.574 176.000 -0.073 0.000 0.828 7 Q CA 0.732 56.492 55.803 -0.073 0.000 0.967 7 Q CB 0.825 29.511 28.738 -0.087 0.000 1.139 7 Q HN 0.324 8.567 8.270 -0.044 0.000 0.497 8 V N -7.360 112.516 119.914 -0.063 0.000 3.130 8 V HA 0.356 4.441 4.120 -0.058 0.000 0.308 8 V C -1.899 174.150 176.094 -0.076 0.000 1.413 8 V CA -3.576 58.690 62.300 -0.057 0.000 1.053 8 V CB 3.066 34.869 31.823 -0.032 0.000 1.075 8 V HN -0.755 7.398 8.190 -0.062 0.000 0.465 9 S N -0.687 114.969 115.700 -0.074 0.000 2.478 9 S HA 0.301 4.813 4.470 -0.166 -0.141 0.312 9 S C -0.745 173.722 174.600 -0.222 0.000 1.094 9 S CA -0.866 57.256 58.200 -0.130 0.000 1.081 9 S CB 1.329 64.507 63.200 -0.036 0.000 1.007 9 S HN 0.060 8.342 8.310 -0.047 0.000 0.475 10 G N 3.658 112.184 108.800 -0.456 0.000 3.206 10 G HA2 0.398 4.047 3.960 -0.517 0.000 0.146 10 G HA3 0.398 4.419 3.960 -0.256 -0.215 0.146 10 G C -2.915 171.527 174.900 -0.763 0.000 1.214 10 G CA 0.941 45.723 45.100 -0.529 0.000 1.297 10 G HN 0.022 8.033 8.290 -0.465 0.000 0.659 11 V N 0.155 119.877 119.914 -0.321 0.000 2.808 11 V HA 0.386 4.487 4.120 -0.240 -0.124 0.308 11 V C -0.894 175.152 176.094 -0.080 0.000 1.099 11 V CA -1.939 60.251 62.300 -0.184 0.000 0.920 11 V CB 3.794 35.594 31.823 -0.039 0.000 1.014 11 V HN -0.328 7.747 8.190 -0.192 0.000 0.425 12 I N 5.781 126.331 120.570 -0.034 0.000 2.775 12 I HA -0.045 4.356 4.170 0.036 -0.209 0.290 12 I C 1.232 177.353 176.117 0.006 0.000 1.203 12 I CA 0.936 62.252 61.300 0.026 0.000 1.433 12 I CB -1.301 36.756 38.000 0.094 0.000 1.354 12 I HN 0.113 8.302 8.210 -0.034 0.000 0.579 13 V N 8.715 128.624 119.914 -0.008 0.000 3.151 13 V HA 0.047 4.120 4.120 -0.079 0.000 0.241 13 V C -0.335 175.729 176.094 -0.049 0.000 1.173 13 V CA 0.354 62.609 62.300 -0.075 0.000 1.154 13 V CB 0.983 32.688 31.823 -0.196 0.000 0.898 13 V HN 0.912 9.003 8.190 0.026 0.115 0.473 14 N N -3.222 115.468 118.700 -0.015 0.000 3.261 14 N HA 0.098 4.820 4.740 -0.031 0.000 0.248 14 N C -2.896 172.566 175.510 -0.079 0.000 1.498 14 N CA -0.122 52.906 53.050 -0.036 0.000 0.884 14 N CB 2.922 41.380 38.487 -0.049 0.000 1.428 14 N HN -0.938 7.454 8.380 0.020 0.000 0.517 15 K N -1.641 118.664 120.400 -0.157 0.000 2.687 15 K HA 0.351 4.510 4.320 -0.493 -0.135 0.249 15 K C -0.934 175.568 176.600 -0.164 0.000 0.994 15 K CA -0.690 55.388 56.287 -0.347 0.000 0.913 15 K CB 1.674 33.866 32.500 -0.512 0.000 1.202 15 K HN 0.074 8.258 8.250 -0.111 0.000 0.460 16 L N 4.407 125.571 121.223 -0.098 0.000 2.923 16 L HA 0.321 4.626 4.340 -0.058 0.000 0.231 16 L C -1.441 175.465 176.870 0.060 0.000 1.300 16 L CA -0.858 53.964 54.840 -0.030 0.000 1.184 16 L CB -1.842 40.209 42.059 -0.013 0.000 1.511 16 L HN 0.295 8.350 8.230 -0.127 0.098 0.448 17 F N -1.884 117.943 119.950 -0.205 0.000 2.715 17 F HA 0.332 4.808 4.527 -0.086 0.000 0.318 17 F C -1.947 173.790 175.800 -0.105 0.000 1.141 17 F CA -1.673 56.246 58.000 -0.134 0.000 0.950 17 F CB 2.348 41.275 39.000 -0.122 0.000 1.374 17 F HN -0.695 7.528 8.300 -0.012 0.070 0.477 18 K N -0.144 119.965 120.400 -0.486 0.000 2.395 18 K HA 0.308 4.171 4.320 -0.761 0.000 0.247 18 K C -1.293 175.078 176.600 -0.381 0.000 0.973 18 K CA -1.769 54.190 56.287 -0.547 0.000 0.828 18 K CB 3.354 35.725 32.500 -0.216 0.000 1.272 18 K HN 0.033 8.282 8.250 -0.002 0.000 0.439 19 A N 0.894 123.540 122.820 -0.289 0.000 2.343 19 A HA 0.310 4.945 4.320 0.095 -0.258 0.305 19 A C 0.658 178.242 177.584 0.001 0.000 1.308 19 A CA -0.178 51.828 52.037 -0.052 0.000 0.949 19 A CB -0.747 18.224 19.000 -0.048 0.000 1.148 19 A HN 0.310 8.267 8.150 -0.322 0.000 0.545 20 G N 4.376 113.212 108.800 0.059 0.000 2.144 20 G HA2 -0.385 3.609 3.960 0.056 0.000 0.218 20 G HA3 -0.385 3.590 3.960 0.025 0.000 0.218 20 G C -1.111 173.812 174.900 0.038 0.000 0.988 20 G CA -0.238 44.889 45.100 0.044 0.000 0.659 20 G HN 0.119 8.480 8.290 0.118 0.000 0.522 21 D N -0.249 120.181 120.400 0.050 0.000 2.478 21 D HA 0.224 4.880 4.640 0.027 0.000 0.263 21 D C -1.310 175.028 176.300 0.063 0.000 1.153 21 D CA -0.591 53.434 54.000 0.043 0.000 1.038 21 D CB 1.585 42.401 40.800 0.026 0.000 1.120 21 D HN -0.679 7.690 8.370 0.070 0.043 0.564 22 K N -2.207 118.224 120.400 0.051 0.000 2.106 22 K HA 0.468 4.945 4.320 0.054 -0.125 0.246 22 K C -0.291 176.342 176.600 0.054 0.000 0.987 22 K CA -0.801 55.516 56.287 0.051 0.000 0.904 22 K CB 1.934 34.459 32.500 0.042 0.000 1.071 22 K HN 0.045 8.318 8.250 0.040 0.000 0.453 23 V N -4.621 115.318 119.914 0.042 0.000 3.181 23 V HA 0.425 4.570 4.120 0.043 0.000 0.314 23 V C -1.934 174.178 176.094 0.030 0.000 1.173 23 V CA -3.466 58.851 62.300 0.029 0.000 1.052 23 V CB 3.079 34.895 31.823 -0.011 0.000 1.123 23 V HN 0.306 8.399 8.190 0.040 0.122 0.454 24 K N -0.388 120.027 120.400 0.025 0.000 2.469 24 K HA 0.261 4.613 4.320 0.053 0.000 0.254 24 K C -1.182 175.442 176.600 0.040 0.000 0.939 24 K CA -2.209 54.101 56.287 0.039 0.000 0.812 24 K CB 2.871 35.392 32.500 0.036 0.000 1.301 24 K HN 0.193 8.454 8.250 0.018 0.000 0.433 25 K N 7.480 127.920 120.400 0.067 0.000 2.253 25 K HA -0.424 3.949 4.320 0.089 0.000 0.273 25 K C 0.331 176.967 176.600 0.059 0.000 1.118 25 K CA 1.747 58.083 56.287 0.082 0.000 1.100 25 K CB -1.295 31.266 32.500 0.102 0.000 0.932 25 K HN 0.701 8.997 8.250 0.077 0.000 0.433 26 G N 4.949 113.779 108.800 0.050 0.000 2.138 26 G HA2 -0.439 3.555 3.960 0.057 0.000 0.193 26 G HA3 -0.439 3.550 3.960 0.050 0.000 0.193 26 G C -1.215 173.709 174.900 0.040 0.000 0.998 26 G CA -0.465 44.664 45.100 0.049 0.000 0.668 26 G HN 0.274 8.588 8.290 0.040 0.000 0.516 27 Q N 1.088 120.908 119.800 0.033 0.000 2.279 27 Q HA 0.134 4.493 4.340 0.032 0.000 0.256 27 Q C -0.487 175.535 176.000 0.036 0.000 0.937 27 Q CA -0.867 54.955 55.803 0.032 0.000 0.933 27 Q CB 1.576 30.332 28.738 0.031 0.000 1.189 27 Q HN 0.114 8.316 8.270 0.028 0.085 0.417 28 T N 7.160 121.738 114.554 0.039 0.000 2.928 28 T HA -0.249 4.132 4.350 0.053 0.000 0.305 28 T C -0.463 174.264 174.700 0.047 0.000 1.035 28 T CA 2.552 64.679 62.100 0.045 0.000 1.145 28 T CB -0.015 68.877 68.868 0.039 0.000 0.963 28 T HN 0.534 8.795 8.240 0.035 0.000 0.545 29 L N 0.076 121.331 121.223 0.052 0.000 2.860 29 L HA 0.231 4.707 4.340 0.066 -0.096 0.251 29 L C -0.594 176.206 176.870 -0.116 0.000 1.041 29 L CA 0.279 55.137 54.840 0.030 0.000 0.985 29 L CB 2.329 44.408 42.059 0.033 0.000 1.656 29 L HN 0.004 8.276 8.230 0.070 0.000 0.526 30 F N -2.860 117.064 119.950 -0.043 0.000 2.675 30 F HA 0.529 5.189 4.527 0.011 -0.127 0.324 30 F C -1.454 174.338 175.800 -0.014 0.000 1.106 30 F CA -0.606 57.373 58.000 -0.037 0.000 0.970 30 F CB 5.536 44.471 39.000 -0.108 0.000 1.385 30 F HN -0.520 7.888 8.300 0.181 0.000 0.489 31 I N -2.721 117.978 120.570 0.215 0.000 2.722 31 I HA 0.381 4.772 4.170 0.109 -0.155 0.292 31 I C -1.898 174.266 176.117 0.079 0.000 1.267 31 I CA -0.378 60.987 61.300 0.108 0.000 1.036 31 I CB 4.293 42.319 38.000 0.043 0.000 1.281 31 I HN 0.015 8.413 8.210 0.313 0.000 0.423 32 I N 4.598 125.199 120.570 0.052 0.000 2.569 32 I HA 0.453 4.814 4.170 -0.011 -0.198 0.290 32 I C -1.952 174.186 176.117 0.034 0.000 1.088 32 I CA -0.952 60.353 61.300 0.008 0.000 1.047 32 I CB 4.891 42.871 38.000 -0.033 0.000 1.237 32 I HN 0.662 8.915 8.210 0.072 0.000 0.421 33 E N 7.847 128.060 120.200 0.021 0.000 2.197 33 E HA 0.377 4.952 4.350 0.194 -0.108 0.281 33 E C -1.600 175.029 176.600 0.048 0.000 0.995 33 E CA -1.621 54.844 56.400 0.110 0.000 0.808 33 E CB 2.631 32.423 29.700 0.153 0.000 1.093 33 E HN 0.512 8.859 8.360 -0.022 0.000 0.394 34 Q N 4.693 124.533 119.800 0.068 0.000 2.565 34 Q HA 0.340 4.696 4.340 0.027 0.000 0.294 34 Q C -1.483 174.548 176.000 0.052 0.000 1.005 34 Q CA -1.492 54.333 55.803 0.037 0.000 0.771 34 Q CB 2.748 31.491 28.738 0.008 0.000 1.486 34 Q HN -0.195 8.137 8.270 0.103 0.000 0.422 35 D N 2.490 122.918 120.400 0.047 0.000 3.060 35 D HA -0.002 4.665 4.640 0.045 0.000 0.245 35 D C -0.773 175.551 176.300 0.041 0.000 1.274 35 D CA 0.437 54.464 54.000 0.045 0.000 0.864 35 D CB -1.250 39.578 40.800 0.046 0.000 1.073 35 D HN 0.290 8.688 8.370 0.046 0.000 0.473 36 Q N -2.376 117.450 119.800 0.043 0.000 3.091 36 Q HA 0.082 4.450 4.340 0.046 0.000 0.203 36 Q C -1.822 174.211 176.000 0.055 0.000 0.768 36 Q CA -0.419 55.411 55.803 0.045 0.000 0.955 36 Q CB 0.300 29.060 28.738 0.036 0.000 1.533 36 Q HN -0.691 7.509 8.270 0.046 0.098 0.472 37 A N 3.031 125.893 122.820 0.071 0.000 2.833 37 A HA 0.236 4.618 4.320 0.104 0.000 0.293 37 A C -0.785 176.883 177.584 0.139 0.000 1.338 37 A CA -0.611 51.488 52.037 0.104 0.000 0.959 37 A CB -0.137 18.922 19.000 0.098 0.000 1.094 37 A HN 0.173 8.363 8.150 0.066 0.000 0.569 38 S N -2.363 113.400 115.700 0.106 0.000 3.799 38 S HA -0.282 4.241 4.470 0.088 0.000 0.726 38 S C 0.017 174.700 174.600 0.138 0.000 1.480 38 S CA 0.808 59.083 58.200 0.125 0.000 1.488 38 S CB -0.125 63.181 63.200 0.177 0.000 0.408 38 S HN -0.247 8.014 8.310 0.075 0.094 0.868 39 K N 0.027 120.513 120.400 0.144 0.000 2.358 39 K HA 0.181 4.567 4.320 0.109 0.000 0.197 39 K C -0.536 176.153 176.600 0.148 0.000 1.025 39 K CA 0.593 56.956 56.287 0.127 0.000 1.104 39 K CB 0.350 32.911 32.500 0.100 0.000 0.855 39 K HN 0.392 8.737 8.250 0.158 0.000 0.531 40 D N -1.933 118.587 120.400 0.199 0.000 3.120 40 D HA 0.013 4.734 4.640 0.136 0.000 0.331 40 D C -2.082 174.386 176.300 0.280 0.000 1.595 40 D CA 0.277 54.389 54.000 0.187 0.000 0.771 40 D CB -0.324 40.570 40.800 0.156 0.000 1.274 40 D HN -0.296 8.150 8.370 0.238 0.067 0.503 41 F N -0.900 119.087 119.950 0.062 0.000 2.017 41 F HA 0.205 4.760 4.527 0.046 0.000 0.245 41 F C -1.053 174.772 175.800 0.043 0.000 1.060 41 F CA 0.416 58.449 58.000 0.055 0.000 1.231 41 F CB 2.602 41.645 39.000 0.071 0.000 1.527 41 F HN -0.488 7.984 8.300 0.287 0.000 0.636 42 N N 2.295 121.119 118.700 0.208 0.000 2.454 42 N HA -0.153 4.613 4.740 0.044 0.000 0.254 42 N C -0.473 175.056 175.510 0.032 0.000 1.228 42 N CA 0.583 53.687 53.050 0.090 0.000 0.900 42 N CB 0.843 39.398 38.487 0.113 0.000 1.089 42 N HN -0.445 8.123 8.380 0.313 0.000 0.449 43 R N 1.164 121.661 120.500 -0.005 0.000 2.362 43 R HA 0.121 4.460 4.340 -0.003 0.000 0.227 43 R C -0.539 175.766 176.300 0.009 0.000 0.905 43 R CA -0.317 55.777 56.100 -0.010 0.000 1.067 43 R CB 0.349 30.626 30.300 -0.038 0.000 1.078 43 R HN 0.154 8.415 8.270 -0.015 0.000 0.516 44 S N -1.786 113.924 115.700 0.017 0.000 3.657 44 S HA -0.316 4.160 4.470 0.009 0.000 0.793 44 S C 0.421 175.029 174.600 0.013 0.000 1.375 44 S CA 0.634 58.847 58.200 0.022 0.000 1.212 44 S CB 0.557 63.790 63.200 0.055 0.000 0.468 44 S HN -0.513 7.746 8.310 0.018 0.061 0.550 45 K N 2.196 122.604 120.400 0.013 0.000 2.001 45 K HA -0.252 4.072 4.320 0.006 0.000 0.214 45 K C 0.523 177.137 176.600 0.024 0.000 1.050 45 K CA 2.306 58.602 56.287 0.015 0.000 0.934 45 K CB 0.214 32.726 32.500 0.020 0.000 0.718 45 K HN 0.328 8.584 8.250 0.010 0.000 0.443 46 A N -4.630 118.216 122.820 0.043 0.000 2.524 46 A HA 0.199 4.528 4.320 0.016 0.000 0.289 46 A C -2.575 175.042 177.584 0.055 0.000 1.248 46 A CA -0.610 51.451 52.037 0.039 0.000 0.712 46 A CB 1.530 20.559 19.000 0.047 0.000 1.312 46 A HN -0.360 7.826 8.150 0.061 0.000 0.441 47 L N -3.130 118.107 121.223 0.022 0.000 2.216 47 L HA 0.248 4.643 4.340 0.092 0.000 0.260 47 L C -0.372 176.531 176.870 0.055 0.000 1.036 47 L CA -0.284 54.548 54.840 -0.013 0.000 0.914 47 L CB 1.511 43.446 42.059 -0.208 0.000 1.501 47 L HN -0.122 8.110 8.230 0.003 0.000 0.485 48 F N -2.747 117.179 119.950 -0.040 0.000 2.471 48 F HA 0.384 4.881 4.527 -0.050 0.000 0.318 48 F C -0.129 175.646 175.800 -0.041 0.000 1.308 48 F CA -1.786 56.181 58.000 -0.056 0.000 1.162 48 F CB -1.213 37.727 39.000 -0.100 0.000 1.383 48 F HN -0.169 7.618 8.300 -0.855 0.000 0.552 49 S N 1.192 116.832 115.700 -0.100 0.000 2.440 49 S HA -0.270 4.092 4.470 -0.179 0.000 0.238 49 S C 0.017 174.610 174.600 -0.011 0.000 1.010 49 S CA 1.792 59.933 58.200 -0.099 0.000 0.972 49 S CB 0.305 63.462 63.200 -0.072 0.000 0.774 49 S HN 0.432 8.699 8.310 -0.072 0.000 0.501 50 Q N -3.221 116.607 119.800 0.046 0.000 2.816 50 Q HA 0.023 4.404 4.340 0.069 0.000 0.335 50 Q C -1.361 174.675 176.000 0.059 0.000 0.752 50 Q CA -0.110 55.725 55.803 0.054 0.000 0.915 50 Q CB 1.430 30.182 28.738 0.024 0.000 1.316 50 Q HN -0.639 7.620 8.270 0.064 0.049 0.495 51 S N 2.570 118.292 115.700 0.037 0.000 4.053 51 S HA -0.049 4.435 4.470 0.024 0.000 0.184 51 S C -0.840 173.778 174.600 0.029 0.000 1.324 51 S CA 0.771 58.987 58.200 0.027 0.000 0.956 51 S CB -0.941 62.270 63.200 0.018 0.000 1.503 51 S HN 0.234 8.562 8.310 0.030 0.000 0.440 52 A N 2.924 125.767 122.820 0.038 0.000 2.140 52 A HA 0.095 4.435 4.320 0.032 0.000 0.209 52 A C 0.568 178.182 177.584 0.049 0.000 1.181 52 A CA 1.195 53.255 52.037 0.039 0.000 0.824 52 A CB 0.741 19.763 19.000 0.037 0.000 0.879 52 A HN 0.531 8.633 8.150 0.048 0.077 0.480 53 I N -9.407 111.197 120.570 0.056 0.000 4.240 53 I HA 0.170 4.393 4.170 0.088 0.000 0.331 53 I C -0.675 175.489 176.117 0.079 0.000 1.381 53 I CA -0.946 60.403 61.300 0.083 0.000 1.136 53 I CB 1.188 39.258 38.000 0.116 0.000 1.137 53 I HN -0.750 7.488 8.210 0.047 0.000 0.411 54 S N -0.032 115.686 115.700 0.030 0.000 3.527 54 S HA -0.402 4.063 4.470 -0.008 0.000 0.409 54 S C 1.334 175.929 174.600 -0.009 0.000 0.900 54 S CA 1.086 59.295 58.200 0.015 0.000 1.320 54 S CB -0.930 62.297 63.200 0.044 0.000 0.915 54 S HN -0.070 8.254 8.310 0.024 0.000 0.575 55 Q N 3.070 122.758 119.800 -0.187 0.000 2.297 55 Q HA -0.416 3.379 4.340 -0.909 0.000 0.208 55 Q C 0.496 176.396 176.000 -0.167 0.000 0.981 55 Q CA 2.809 58.314 55.803 -0.497 0.000 0.876 55 Q CB 0.182 28.503 28.738 -0.695 0.000 0.921 55 Q HN 0.501 8.665 8.270 -0.175 0.000 0.446 56 K N -4.558 115.798 120.400 -0.073 0.000 2.173 56 K HA -0.210 4.085 4.320 -0.041 0.000 0.207 56 K C 0.652 177.286 176.600 0.056 0.000 1.046 56 K CA 1.905 58.182 56.287 -0.015 0.000 0.929 56 K CB -0.338 32.156 32.500 -0.009 0.000 0.720 56 K HN -0.153 7.998 8.250 -0.080 0.051 0.453 57 E N -5.395 114.875 120.200 0.116 0.000 2.835 57 E HA 0.107 4.536 4.350 0.132 0.000 0.183 57 E C -1.482 175.232 176.600 0.192 0.000 0.934 57 E CA -0.858 55.623 56.400 0.134 0.000 1.324 57 E CB 2.099 31.839 29.700 0.066 0.000 1.038 57 E HN -0.473 7.933 8.360 0.113 0.021 0.481 58 Y N -0.087 120.203 120.300 -0.016 0.000 2.285 58 Y HA -0.164 4.384 4.550 -0.003 0.000 0.356 58 Y C -0.667 175.228 175.900 -0.007 0.000 1.267 58 Y CA -0.674 57.421 58.100 -0.009 0.000 1.574 58 Y CB 0.152 38.606 38.460 -0.009 0.000 1.378 58 Y HN -0.610 7.820 8.280 0.468 0.131 0.679 59 D N -1.023 119.145 120.400 -0.388 0.000 2.313 59 D HA 0.156 4.597 4.640 -0.331 0.000 0.247 59 D C 0.550 176.350 176.300 -0.834 0.000 1.094 59 D CA -0.091 53.636 54.000 -0.455 0.000 0.925 59 D CB 1.832 42.512 40.800 -0.201 0.000 1.188 59 D HN 0.111 8.406 8.370 -0.125 0.000 0.430 60 S N 1.965 117.366 115.700 -0.499 0.000 2.470 60 S HA 0.011 4.149 4.470 -0.553 0.000 0.222 60 S C 1.601 176.084 174.600 -0.196 0.000 1.024 60 S CA 1.885 59.855 58.200 -0.384 0.000 0.931 60 S CB 0.472 63.543 63.200 -0.214 0.000 0.791 60 S HN 0.172 8.286 8.310 -0.328 0.000 0.513 61 S N 1.793 117.404 115.700 -0.149 0.000 2.440 61 S HA -0.200 4.238 4.470 -0.053 0.000 0.238 61 S C 0.874 175.442 174.600 -0.053 0.000 1.010 61 S CA 2.445 60.600 58.200 -0.074 0.000 0.972 61 S CB -0.178 62.990 63.200 -0.053 0.000 0.774 61 S HN 0.268 8.476 8.310 -0.170 0.000 0.501 62 L N -7.131 114.049 121.223 -0.072 0.000 2.612 62 L HA -0.028 4.311 4.340 -0.002 0.000 0.230 62 L C -1.557 175.329 176.870 0.028 0.000 1.140 62 L CA -0.140 54.693 54.840 -0.011 0.000 0.896 62 L CB -0.757 41.313 42.059 0.019 0.000 1.065 62 L HN -0.548 7.561 8.230 -0.138 0.039 0.447 63 A N -2.653 120.170 122.820 0.005 0.000 3.410 63 A HA 0.392 4.752 4.320 0.066 0.000 0.276 63 A C -1.211 176.387 177.584 0.022 0.000 0.995 63 A CA -0.270 51.801 52.037 0.056 0.000 0.934 63 A CB 0.745 19.839 19.000 0.157 0.000 1.191 63 A HN -0.016 7.893 8.150 -0.045 0.214 0.511 64 T N -3.312 111.241 114.554 -0.003 0.000 2.660 64 T HA 0.064 4.419 4.350 0.008 0.000 0.299 64 T C -0.738 173.949 174.700 -0.021 0.000 1.763 64 T CA -0.326 61.773 62.100 -0.003 0.000 0.959 64 T CB 1.364 70.232 68.868 0.001 0.000 1.935 64 T HN -0.594 7.636 8.240 -0.016 0.000 0.470 65 L N -3.521 117.706 121.223 0.007 0.000 3.858 65 L HA -0.422 3.956 4.340 0.063 0.000 0.425 65 L C -0.868 175.982 176.870 -0.033 0.000 1.177 65 L CA 0.829 55.690 54.840 0.036 0.000 0.943 65 L CB -1.819 40.283 42.059 0.071 0.000 1.861 65 L HN 0.566 8.807 8.230 0.018 0.000 0.985 66 D N -2.134 118.214 120.400 -0.086 0.000 2.341 66 D HA -0.226 4.161 4.640 -0.422 0.000 0.235 66 D C -0.630 175.611 176.300 -0.097 0.000 1.265 66 D CA 1.420 55.296 54.000 -0.206 0.000 0.888 66 D CB 1.327 42.091 40.800 -0.059 0.000 1.192 66 D HN -0.247 8.075 8.370 -0.033 0.028 0.462 67 H N -2.492 116.608 119.070 0.049 0.000 2.690 67 H HA 0.220 4.798 4.556 0.037 0.000 0.368 67 H C -0.335 175.030 175.328 0.063 0.000 1.150 67 H CA -1.016 55.059 56.048 0.046 0.000 1.174 67 H CB 3.199 32.985 29.762 0.041 0.000 1.684 67 H HN 0.034 8.193 8.280 -0.201 0.000 0.538 68 T N 4.965 119.632 114.554 0.188 0.000 2.842 68 T HA 0.303 4.754 4.350 0.167 0.000 0.308 68 T C -1.023 173.754 174.700 0.129 0.000 1.041 68 T CA -0.470 61.718 62.100 0.147 0.000 0.964 68 T CB 0.248 69.181 68.868 0.108 0.000 0.972 68 T HN 1.018 9.246 8.240 0.178 0.119 0.460 69 E N 7.461 127.741 120.200 0.134 0.000 2.344 69 E HA 0.010 4.540 4.350 0.106 -0.117 0.270 69 E C -0.616 176.050 176.600 0.109 0.000 1.021 69 E CA 0.350 56.818 56.400 0.113 0.000 0.887 69 E CB 0.550 30.309 29.700 0.098 0.000 0.997 69 E HN 0.446 8.894 8.360 0.146 0.000 0.429 70 I N 6.215 126.848 120.570 0.104 0.000 2.287 70 I HA 0.061 4.273 4.170 0.070 0.000 0.290 70 I C -0.989 175.173 176.117 0.075 0.000 1.069 70 I CA -0.974 60.376 61.300 0.083 0.000 1.237 70 I CB -0.755 37.289 38.000 0.073 0.000 1.418 70 I HN 0.919 9.074 8.210 0.120 0.127 0.481 71 K N 7.192 127.631 120.400 0.063 0.000 2.143 71 K HA 0.420 4.880 4.320 0.045 -0.112 0.272 71 K C -0.651 175.956 176.600 0.012 0.000 1.001 71 K CA -2.056 54.259 56.287 0.046 0.000 0.915 71 K CB 0.742 33.278 32.500 0.060 0.000 1.047 71 K HN -0.327 7.968 8.250 0.076 0.000 0.458 72 A N 3.912 126.723 122.820 -0.015 0.000 2.520 72 A HA 0.018 4.269 4.320 -0.114 0.000 0.235 72 A C -0.146 177.388 177.584 -0.082 0.000 1.065 72 A CA -0.914 51.072 52.037 -0.086 0.000 0.764 72 A CB -0.925 18.011 19.000 -0.106 0.000 1.002 72 A HN 0.440 8.590 8.150 0.001 0.000 0.502 73 P HA -0.077 4.380 4.420 0.062 0.000 0.217 73 P C -1.713 175.653 177.300 0.110 0.000 1.151 73 P CA 1.282 64.356 63.100 -0.043 0.000 0.828 73 P CB 0.655 32.300 31.700 -0.091 0.000 0.788 74 F N -9.517 110.454 119.950 0.035 0.000 2.725 74 F HA 0.069 4.609 4.527 0.023 0.000 0.309 74 F C -2.825 172.991 175.800 0.026 0.000 1.132 74 F CA -3.210 54.805 58.000 0.026 0.000 0.957 74 F CB 1.230 40.242 39.000 0.020 0.000 1.286 74 F HN -1.063 6.853 8.300 -0.641 0.000 0.440 75 D N 0.314 120.849 120.400 0.224 0.000 2.478 75 D HA -0.357 4.459 4.640 0.070 -0.134 0.234 75 D C -0.536 175.879 176.300 0.192 0.000 1.154 75 D CA 1.208 55.292 54.000 0.141 0.000 0.874 75 D CB 0.790 41.659 40.800 0.116 0.000 1.198 75 D HN -0.045 8.478 8.370 0.234 -0.013 0.455 76 G N 4.028 112.890 108.800 0.103 0.000 2.591 76 G HA2 0.112 4.146 3.960 0.123 0.000 0.104 76 G HA3 0.112 4.161 3.960 0.148 0.000 0.104 76 G C -2.032 172.906 174.900 0.063 0.000 1.097 76 G CA 0.099 45.266 45.100 0.111 0.000 1.076 76 G HN -0.405 7.834 8.290 0.067 0.091 0.485 77 T N 3.420 118.007 114.554 0.055 0.000 2.876 77 T HA 0.532 5.042 4.350 0.054 -0.127 0.289 77 T C -1.994 172.731 174.700 0.041 0.000 1.014 77 T CA 0.194 62.324 62.100 0.051 0.000 0.986 77 T CB 3.294 72.195 68.868 0.056 0.000 1.021 77 T HN 0.014 8.293 8.240 0.064 0.000 0.458 78 I N 4.226 124.839 120.570 0.072 0.000 2.530 78 I HA 0.642 4.980 4.170 0.044 -0.141 0.297 78 I C -1.599 174.605 176.117 0.145 0.000 1.011 78 I CA -2.841 58.519 61.300 0.100 0.000 1.107 78 I CB 3.805 41.906 38.000 0.168 0.000 1.285 78 I HN 0.813 9.074 8.210 0.085 0.000 0.436 79 G N 4.508 113.390 108.800 0.137 0.000 2.666 79 G HA2 0.182 4.214 3.960 0.119 0.000 0.207 79 G HA3 0.182 4.206 3.960 0.106 0.000 0.207 79 G C -1.568 173.491 174.900 0.265 0.000 1.481 79 G CA -1.075 44.114 45.100 0.148 0.000 1.071 79 G HN 0.089 8.433 8.290 0.090 0.000 0.572 80 D N -2.713 117.816 120.400 0.215 0.000 2.506 80 D HA -0.034 4.786 4.640 0.300 0.000 0.272 80 D C -1.570 174.955 176.300 0.375 0.000 1.214 80 D CA -0.612 53.549 54.000 0.269 0.000 1.067 80 D CB 2.302 43.188 40.800 0.142 0.000 1.117 80 D HN -0.038 8.419 8.370 0.143 0.000 0.578 81 A N -3.318 119.745 122.820 0.405 0.000 2.276 81 A HA 0.037 4.598 4.320 0.402 0.000 0.316 81 A C -0.342 177.365 177.584 0.206 0.000 1.229 81 A CA -1.022 51.272 52.037 0.428 0.000 0.851 81 A CB 1.346 20.725 19.000 0.631 0.000 1.165 81 A HN 0.176 8.508 8.150 0.303 0.000 0.513 82 L N 3.492 124.782 121.223 0.111 0.000 2.068 82 L HA -0.144 4.232 4.340 0.061 0.000 0.204 82 L C 0.614 177.521 176.870 0.061 0.000 1.076 82 L CA 1.761 56.633 54.840 0.055 0.000 0.753 82 L CB 0.112 42.170 42.059 -0.002 0.000 0.910 82 L HN 0.164 8.436 8.230 0.070 0.000 0.439 83 V N -7.712 112.241 119.914 0.064 0.000 3.406 83 V HA 0.253 4.410 4.120 0.061 0.000 0.305 83 V C -1.050 175.128 176.094 0.140 0.000 1.136 83 V CA -2.372 59.972 62.300 0.075 0.000 1.011 83 V CB 2.373 34.216 31.823 0.034 0.000 1.221 83 V HN -0.682 7.533 8.190 0.042 0.000 0.454 84 N N -2.372 116.400 118.700 0.120 0.000 2.701 84 N HA 0.244 5.086 4.740 0.169 0.000 0.290 84 N C -0.993 174.590 175.510 0.122 0.000 1.338 84 N CA -0.936 52.191 53.050 0.129 0.000 0.799 84 N CB 2.802 41.339 38.487 0.083 0.000 1.491 84 N HN -0.131 8.303 8.380 0.090 0.000 0.540 85 I N -1.270 119.359 120.570 0.099 0.000 2.779 85 I HA -0.314 3.912 4.170 0.094 0.000 0.285 85 I C 1.535 177.683 176.117 0.053 0.000 1.134 85 I CA 0.693 62.037 61.300 0.073 0.000 1.398 85 I CB -0.921 37.103 38.000 0.041 0.000 1.404 85 I HN 0.098 8.359 8.210 0.086 0.000 0.587 86 G N 5.216 114.041 108.800 0.042 0.000 2.143 86 G HA2 -0.435 3.543 3.960 0.031 0.000 0.248 86 G HA3 -0.435 3.546 3.960 0.035 0.000 0.248 86 G C -1.245 173.689 174.900 0.057 0.000 0.991 86 G CA 0.050 45.173 45.100 0.039 0.000 0.689 86 G HN 0.319 8.631 8.290 0.037 0.000 0.522 87 D N 0.228 120.666 120.400 0.064 0.000 2.308 87 D HA 0.189 4.886 4.640 0.095 0.000 0.242 87 D C -1.102 175.255 176.300 0.095 0.000 1.059 87 D CA -0.888 53.162 54.000 0.084 0.000 0.830 87 D CB 2.666 43.510 40.800 0.073 0.000 1.161 87 D HN -0.796 7.561 8.370 0.059 0.048 0.494 88 Y N 6.009 126.315 120.300 0.011 0.000 2.610 88 Y HA -0.173 4.522 4.550 0.010 -0.139 0.332 88 Y C -0.735 175.164 175.900 -0.003 0.000 1.201 88 Y CA 1.269 59.372 58.100 0.006 0.000 1.465 88 Y CB 0.536 38.998 38.460 0.005 0.000 1.283 88 Y HN 0.304 8.728 8.280 0.239 0.000 0.563 89 V N 2.267 122.014 119.914 -0.277 0.000 3.007 89 V HA 0.380 4.534 4.120 0.057 0.000 0.311 89 V C -1.670 174.315 176.094 -0.182 0.000 1.120 89 V CA -2.155 60.076 62.300 -0.114 0.000 0.980 89 V CB 4.390 36.133 31.823 -0.133 0.000 1.033 89 V HN 0.835 8.443 8.190 -0.770 0.120 0.429 90 S N 0.417 116.109 115.700 -0.013 0.000 2.632 90 S HA 0.062 4.568 4.470 0.059 0.000 0.267 90 S C 0.913 175.477 174.600 -0.061 0.000 1.193 90 S CA -0.664 57.542 58.200 0.010 0.000 1.003 90 S CB 0.882 64.109 63.200 0.046 0.000 1.073 90 S HN 0.135 8.451 8.310 0.011 0.000 0.553 91 A N 0.404 123.198 122.820 -0.043 0.000 2.291 91 A HA -0.037 4.360 4.320 -0.076 -0.122 0.268 91 A C 1.465 179.002 177.584 -0.078 0.000 1.579 91 A CA 0.798 52.796 52.037 -0.065 0.000 0.854 91 A CB 0.188 19.152 19.000 -0.060 0.000 1.370 91 A HN 0.296 8.437 8.150 -0.015 0.000 0.576 92 S N -1.952 113.699 115.700 -0.081 0.000 2.423 92 S HA -0.370 4.044 4.470 -0.093 0.000 0.238 92 S C 0.536 175.088 174.600 -0.080 0.000 1.028 92 S CA 3.579 61.728 58.200 -0.084 0.000 1.000 92 S CB -0.260 62.892 63.200 -0.080 0.000 0.797 92 S HN 0.379 8.639 8.310 -0.084 0.000 0.487 93 T N -0.735 113.780 114.554 -0.066 0.000 2.760 93 T HA -0.272 4.046 4.350 -0.053 0.000 0.269 93 T C 0.407 175.068 174.700 -0.064 0.000 1.047 93 T CA 2.288 64.355 62.100 -0.055 0.000 1.139 93 T CB -0.217 68.629 68.868 -0.037 0.000 0.855 93 T HN -0.467 7.693 8.240 -0.062 0.043 0.471 94 T N 3.426 117.933 114.554 -0.079 0.000 2.751 94 T HA -0.142 4.161 4.350 -0.078 0.000 0.279 94 T C -0.129 174.489 174.700 -0.137 0.000 0.941 94 T CA 0.436 62.475 62.100 -0.101 0.000 1.192 94 T CB -0.023 68.772 68.868 -0.121 0.000 0.883 94 T HN -0.361 7.703 8.240 -0.078 0.129 0.534 95 E N 8.780 128.907 120.200 -0.120 0.000 2.462 95 E HA 0.167 4.424 4.350 -0.156 0.000 0.255 95 E C -0.371 176.129 176.600 -0.167 0.000 1.311 95 E CA -1.639 54.680 56.400 -0.135 0.000 1.629 95 E CB -1.953 27.694 29.700 -0.088 0.000 1.510 95 E HN 0.149 8.453 8.360 -0.093 0.000 0.438 96 L N -3.962 117.108 121.223 -0.254 0.000 1.963 96 L HA -0.272 3.957 4.340 -0.185 0.000 0.220 96 L C 0.035 176.750 176.870 -0.258 0.000 1.076 96 L CA 2.372 57.031 54.840 -0.302 0.000 0.772 96 L CB -0.288 41.418 42.059 -0.589 0.000 0.892 96 L HN -0.729 7.256 8.230 -0.281 0.076 0.435 97 V N -2.558 117.139 119.914 -0.362 0.000 2.960 97 V HA 0.249 4.304 4.120 -0.108 0.000 0.315 97 V C -2.147 173.841 176.094 -0.175 0.000 1.087 97 V CA -3.313 58.851 62.300 -0.227 0.000 0.982 97 V CB 2.925 34.565 31.823 -0.304 0.000 1.039 97 V HN -0.528 7.366 8.190 -0.494 0.000 0.437 98 R N 3.958 124.401 120.500 -0.095 0.000 2.854 98 R HA 0.734 5.101 4.340 -0.103 -0.088 0.271 98 R C -2.323 173.942 176.300 -0.059 0.000 0.994 98 R CA -2.157 53.898 56.100 -0.076 0.000 0.945 98 R CB 3.036 33.312 30.300 -0.039 0.000 1.194 98 R HN 0.383 8.622 8.270 -0.052 0.000 0.476 99 V N 1.516 121.385 119.914 -0.076 0.000 2.513 99 V HA 0.876 5.129 4.120 -0.051 -0.163 0.299 99 V C -0.983 175.111 176.094 -0.000 0.000 1.035 99 V CA -1.504 60.748 62.300 -0.080 0.000 0.889 99 V CB 2.298 33.976 31.823 -0.242 0.000 0.988 99 V HN 0.746 8.779 8.190 -0.080 0.108 0.440 100 T N 5.232 119.808 114.554 0.036 0.000 2.910 100 T HA 0.299 4.704 4.350 0.092 0.000 0.287 100 T C -1.549 173.219 174.700 0.113 0.000 1.050 100 T CA -1.848 60.299 62.100 0.077 0.000 1.011 100 T CB 2.278 71.180 68.868 0.057 0.000 1.195 100 T HN 0.828 8.975 8.240 0.025 0.108 0.540 101 N N -0.737 118.031 118.700 0.113 0.000 5.901 101 N HA -0.359 4.432 4.740 0.084 0.000 0.387 101 N C -0.374 175.240 175.510 0.172 0.000 1.106 101 N CA 1.145 54.263 53.050 0.112 0.000 2.316 101 N CB 0.077 38.618 38.487 0.091 0.000 0.641 101 N HN 0.172 8.610 8.380 0.095 0.000 0.638 102 L N -2.489 118.802 121.223 0.114 0.000 0.588 102 L HA -0.382 3.977 4.340 0.033 0.000 0.356 102 L C -1.793 175.072 176.870 -0.008 0.000 0.994 102 L CA 0.712 55.601 54.840 0.082 0.000 1.223 102 L CB 0.363 42.541 42.059 0.197 0.000 0.021 102 L HN 0.257 8.535 8.230 0.079 0.000 0.092 103 N N -0.245 118.353 118.700 -0.170 0.000 2.493 103 N HA 0.213 4.872 4.740 -0.135 0.000 0.275 103 N C -2.047 173.085 175.510 -0.630 0.000 1.186 103 N CA -1.111 51.787 53.050 -0.253 0.000 0.978 103 N CB 0.607 38.978 38.487 -0.193 0.000 1.184 103 N HN -0.077 8.206 8.380 -0.162 0.000 0.487 104 P HA 0.036 4.100 4.420 -0.593 0.000 0.267 104 P C -1.936 175.174 177.300 -0.318 0.000 1.328 104 P CA -0.138 62.740 63.100 -0.370 0.000 0.990 104 P CB -0.598 31.122 31.700 0.034 0.000 1.168 105 I N 3.712 123.840 120.570 -0.737 0.000 2.612 105 I HA 0.082 3.943 4.170 -0.515 0.000 0.295 105 I C -0.920 175.237 176.117 0.066 0.000 1.011 105 I CA -0.878 60.198 61.300 -0.374 0.000 1.326 105 I CB 0.849 38.657 38.000 -0.320 0.000 1.427 105 I HN -0.266 6.804 8.210 -1.900 0.000 0.537 106 Y N 2.105 122.406 120.300 0.001 0.000 2.376 106 Y HA 0.147 4.751 4.550 0.090 0.000 0.321 106 Y C -1.758 174.155 175.900 0.023 0.000 1.189 106 Y CA -0.775 57.351 58.100 0.042 0.000 1.069 106 Y CB 1.063 39.539 38.460 0.028 0.000 1.292 106 Y HN -0.452 7.423 8.280 -0.676 0.000 0.430 107 A N 3.158 126.064 122.820 0.143 0.000 2.881 107 A HA 0.214 4.595 4.320 0.101 0.000 0.265 107 A C -1.659 175.980 177.584 0.091 0.000 1.297 107 A CA -0.148 51.938 52.037 0.081 0.000 0.989 107 A CB 0.113 19.114 19.000 0.001 0.000 1.421 107 A HN 0.591 8.848 8.150 0.177 0.000 0.688 108 D N -0.223 120.244 120.400 0.112 0.000 2.627 108 D HA 0.722 5.427 4.640 0.108 0.000 0.259 108 D C -0.039 176.314 176.300 0.089 0.000 1.164 108 D CA -0.480 53.586 54.000 0.109 0.000 1.087 108 D CB 2.673 43.547 40.800 0.123 0.000 1.217 108 D HN 0.358 8.806 8.370 0.130 0.000 0.630 109 G N -0.549 108.312 108.800 0.102 0.000 4.918 109 G HA2 -0.032 3.955 3.960 0.045 0.000 0.220 109 G HA3 -0.032 3.951 3.960 0.038 0.000 0.220 109 G C -1.097 173.859 174.900 0.094 0.000 2.090 109 G CA -0.135 45.004 45.100 0.066 0.000 0.632 109 G HN 0.175 8.545 8.290 0.133 0.000 0.234 110 S N 1.850 117.621 115.700 0.118 0.000 2.370 110 S HA -0.057 4.525 4.470 0.187 0.000 0.214 110 S C -0.001 174.638 174.600 0.066 0.000 1.033 110 S CA 1.027 59.286 58.200 0.098 0.000 0.941 110 S CB 0.973 64.104 63.200 -0.115 0.000 0.886 110 S HN -0.240 8.338 8.310 0.116 -0.198 0.521 111 H N -1.889 117.269 119.070 0.146 0.000 2.865 111 H HA 0.083 4.828 4.556 0.316 0.000 0.265 111 H C -1.681 173.783 175.328 0.226 0.000 1.477 111 H CA 0.746 56.905 56.048 0.186 0.000 1.157 111 H CB 1.468 31.256 29.762 0.044 0.000 1.858 111 H HN -0.252 8.153 8.280 0.208 0.000 0.594 112 H N -1.786 117.417 119.070 0.221 0.000 2.765 112 H HA -0.302 4.228 4.556 -0.043 0.000 0.332 112 H C -1.196 174.204 175.328 0.119 0.000 1.180 112 H CA 1.033 57.113 56.048 0.053 0.000 1.142 112 H CB -1.263 28.521 29.762 0.038 0.000 1.576 112 H HN 0.236 8.576 8.280 0.101 0.000 0.420 113 H N -2.224 116.978 119.070 0.220 0.000 2.637 113 H HA 0.383 5.069 4.556 0.215 0.000 0.363 113 H C -1.263 174.196 175.328 0.218 0.000 1.131 113 H CA -0.776 55.400 56.048 0.214 0.000 1.183 113 H CB 1.718 31.598 29.762 0.196 0.000 1.637 113 H HN -0.272 7.723 8.280 -0.476 0.000 0.531 114 H N 3.096 122.324 119.070 0.263 0.000 2.575 114 H HA 0.117 4.776 4.556 0.172 0.000 0.256 114 H C -0.794 174.694 175.328 0.265 0.000 1.162 114 H CA 0.443 56.613 56.048 0.203 0.000 0.969 114 H CB 0.671 30.505 29.762 0.120 0.000 1.796 114 H HN 0.385 8.916 8.280 0.419 0.000 0.607 115 H N 1.752 120.995 119.070 0.290 0.000 2.572 115 H HA 0.227 4.895 4.556 0.187 0.000 0.248 115 H C -1.186 174.208 175.328 0.110 0.000 1.397 115 H CA -0.164 55.991 56.048 0.179 0.000 1.319 115 H CB -1.283 28.544 29.762 0.107 0.000 1.452 115 H HN 0.163 8.684 8.280 0.505 0.062 0.535 116 H N 0.000 118.977 119.070 -0.155 0.000 2.539 116 H HA 0.000 4.427 4.556 -0.215 0.000 0.296 116 H CA 0.000 55.948 56.048 -0.166 0.000 1.023 116 H CB 0.000 29.728 29.762 -0.057 0.000 1.292 116 H HN 0.000 8.327 8.280 0.078 0.000 0.496