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 2l0d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIPDLVPVSL TPVTVVPNTV NTMTATIENQ GNKDSTSFNV SLLVDGIVVD DATA SEQUENCE TQTVTSLESE NSTNVDFHWT LDGTANSYTL TVNVDPENAV NEGNESNNTL DATA SEQUENCE TALVGTLEHH HHHH 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 M HA 0.000 4.472 4.480 -0.013 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 I N 3.094 123.653 120.570 -0.019 0.000 2.656 2 I HA 0.493 4.650 4.170 -0.023 0.000 0.292 2 I C -2.981 173.115 176.117 -0.036 0.000 1.144 2 I CA -2.960 58.325 61.300 -0.025 0.000 1.038 2 I CB 5.002 42.988 38.000 -0.023 0.000 1.244 2 I HN 0.034 8.232 8.210 -0.020 0.000 0.420 3 P HA 0.153 4.739 4.420 -0.068 -0.207 0.270 3 P C -1.875 175.376 177.300 -0.082 0.000 1.242 3 P CA -0.134 62.923 63.100 -0.072 0.000 0.768 3 P CB 0.085 31.729 31.700 -0.094 0.000 0.820 4 D N 5.383 125.737 120.400 -0.076 0.000 2.557 4 D HA 0.271 4.954 4.640 -0.067 -0.083 0.236 4 D C -1.139 175.105 176.300 -0.093 0.000 1.154 4 D CA -1.936 52.022 54.000 -0.070 0.000 0.985 4 D CB 0.381 41.153 40.800 -0.046 0.000 1.010 4 D HN 0.027 8.491 8.370 -0.069 -0.136 0.516 5 L N 3.127 124.269 121.223 -0.136 0.000 2.515 5 L HA -0.169 4.052 4.340 -0.198 0.000 0.281 5 L C -1.605 175.204 176.870 -0.103 0.000 1.131 5 L CA 0.288 55.015 54.840 -0.188 0.000 0.905 5 L CB -0.701 41.156 42.059 -0.336 0.000 1.246 5 L HN -0.362 7.787 8.230 -0.135 0.000 0.463 6 V N 4.934 124.809 119.914 -0.066 0.000 2.334 6 V HA 0.763 5.146 4.120 -0.019 -0.275 0.281 6 V C -1.745 174.350 176.094 0.002 0.000 1.016 6 V CA -3.897 58.388 62.300 -0.024 0.000 0.832 6 V CB 2.390 34.202 31.823 -0.018 0.000 0.999 6 V HN 0.660 8.702 8.190 -0.074 0.104 0.439 7 P HA -0.050 4.411 4.420 0.068 0.000 0.264 7 P C -1.417 175.908 177.300 0.043 0.000 1.236 7 P CA 0.116 63.250 63.100 0.057 0.000 0.811 7 P CB -0.553 31.196 31.700 0.082 0.000 0.840 8 V N 5.224 125.160 119.914 0.038 0.000 2.300 8 V HA -0.155 3.979 4.120 0.023 0.000 0.241 8 V C 0.431 176.547 176.094 0.036 0.000 1.034 8 V CA 1.876 64.193 62.300 0.029 0.000 1.021 8 V CB 0.356 32.191 31.823 0.022 0.000 0.662 8 V HN 0.660 8.875 8.190 0.041 0.000 0.458 9 S N -3.956 111.770 115.700 0.043 0.000 2.588 9 S HA 0.154 4.653 4.470 0.048 0.000 0.275 9 S C -2.370 172.271 174.600 0.067 0.000 1.130 9 S CA -0.723 57.506 58.200 0.049 0.000 0.855 9 S CB 2.708 65.931 63.200 0.038 0.000 1.116 9 S HN -0.618 7.718 8.310 0.044 0.000 0.472 10 L N 3.082 124.352 121.223 0.078 0.000 2.427 10 L HA 0.608 5.163 4.340 0.117 -0.145 0.264 10 L C -1.858 175.070 176.870 0.098 0.000 0.989 10 L CA -0.243 54.662 54.840 0.108 0.000 0.865 10 L CB 2.719 44.854 42.059 0.127 0.000 1.209 10 L HN 0.406 8.676 8.230 0.068 0.000 0.430 11 T N 4.223 118.828 114.554 0.085 0.000 2.885 11 T HA 0.634 5.109 4.350 0.078 -0.079 0.285 11 T C -2.416 172.332 174.700 0.080 0.000 1.019 11 T CA -3.761 58.383 62.100 0.073 0.000 1.010 11 T CB 1.100 69.996 68.868 0.045 0.000 1.022 11 T HN 0.592 8.878 8.240 0.078 0.000 0.466 12 P HA 0.227 4.683 4.420 0.061 0.000 0.277 12 P C -0.581 176.778 177.300 0.099 0.000 1.240 12 P CA -1.135 62.009 63.100 0.074 0.000 0.798 12 P CB 1.692 33.428 31.700 0.061 0.000 0.979 13 V N -6.141 113.824 119.914 0.086 0.000 2.970 13 V HA -0.082 4.101 4.120 0.106 0.000 0.260 13 V C -0.881 175.280 176.094 0.113 0.000 1.100 13 V CA 1.324 63.682 62.300 0.096 0.000 1.122 13 V CB 0.387 32.255 31.823 0.074 0.000 0.721 13 V HN 0.124 8.357 8.190 0.071 0.000 0.483 14 T N 1.529 116.145 114.554 0.104 0.000 2.841 14 T HA 0.660 5.277 4.350 0.135 -0.186 0.285 14 T C -0.818 173.943 174.700 0.102 0.000 0.991 14 T CA -0.992 61.175 62.100 0.112 0.000 0.966 14 T CB 2.345 71.268 68.868 0.092 0.000 0.962 14 T HN -0.736 7.519 8.240 0.089 0.038 0.438 15 V N 0.871 120.848 119.914 0.105 0.000 2.581 15 V HA 0.525 4.664 4.120 0.031 0.000 0.303 15 V C -1.287 174.819 176.094 0.021 0.000 1.041 15 V CA -3.113 59.207 62.300 0.033 0.000 0.907 15 V CB 2.334 34.127 31.823 -0.050 0.000 0.994 15 V HN 1.198 9.353 8.190 0.136 0.117 0.442 16 V N -0.065 119.853 119.914 0.007 0.000 2.455 16 V HA 0.442 4.665 4.120 0.170 0.000 0.273 16 V C -0.914 175.137 176.094 -0.072 0.000 1.045 16 V CA -3.089 59.245 62.300 0.057 0.000 0.976 16 V CB -0.018 31.867 31.823 0.103 0.000 0.993 16 V HN 0.371 8.554 8.190 -0.011 0.000 0.475 17 P HA 0.178 4.466 4.420 -0.220 0.000 0.225 17 P C -1.760 175.472 177.300 -0.114 0.000 1.768 17 P CA -0.172 62.840 63.100 -0.148 0.000 0.943 17 P CB -1.972 29.660 31.700 -0.114 0.000 1.936 18 N N -2.946 115.702 118.700 -0.087 0.000 2.239 18 N HA 0.171 4.900 4.740 -0.020 0.000 0.208 18 N C -0.210 175.264 175.510 -0.061 0.000 1.200 18 N CA 0.303 53.335 53.050 -0.030 0.000 0.895 18 N CB 2.709 41.234 38.487 0.063 0.000 1.085 18 N HN 0.150 8.384 8.380 -0.106 0.082 0.500 19 T N -1.389 113.100 114.554 -0.108 0.000 2.648 19 T HA 0.114 4.409 4.350 -0.092 0.000 0.304 19 T C -2.031 172.578 174.700 -0.152 0.000 1.312 19 T CA -1.262 60.773 62.100 -0.108 0.000 1.023 19 T CB 1.403 70.219 68.868 -0.088 0.000 1.612 19 T HN -0.654 7.499 8.240 -0.145 0.000 0.487 20 V N 2.645 122.494 119.914 -0.107 0.000 2.405 20 V HA -0.125 4.032 4.120 -0.158 -0.132 0.264 20 V C -0.751 175.291 176.094 -0.086 0.000 1.048 20 V CA 0.075 62.319 62.300 -0.094 0.000 0.966 20 V CB -0.862 30.956 31.823 -0.007 0.000 1.015 20 V HN 0.123 8.268 8.190 -0.076 0.000 0.477 21 N N 10.486 129.096 118.700 -0.150 0.000 2.402 21 N HA 0.066 4.751 4.740 -0.091 0.000 0.252 21 N C -0.824 174.692 175.510 0.010 0.000 1.118 21 N CA -0.697 52.292 53.050 -0.102 0.000 0.945 21 N CB 0.365 38.732 38.487 -0.200 0.000 1.147 21 N HN 0.864 8.995 8.380 -0.261 0.092 0.495 22 T N 8.243 122.792 114.554 -0.008 0.000 3.474 22 T HA 0.159 4.829 4.350 -0.053 -0.351 0.270 22 T C -0.174 174.521 174.700 -0.008 0.000 1.079 22 T CA 0.545 62.626 62.100 -0.031 0.000 1.110 22 T CB -0.694 68.141 68.868 -0.055 0.000 1.087 22 T HN 0.042 8.265 8.240 -0.027 0.000 0.784 23 M N 6.057 125.703 119.600 0.076 0.000 2.241 23 M HA -0.065 4.525 4.480 0.077 -0.063 0.335 23 M C -0.267 176.048 176.300 0.025 0.000 1.122 23 M CA 1.195 56.565 55.300 0.116 0.000 1.164 23 M CB 1.570 34.332 32.600 0.271 0.000 1.459 23 M HN -0.275 8.080 8.290 0.143 0.020 0.461 24 T N 5.101 119.663 114.554 0.013 0.000 2.821 24 T HA 0.565 5.018 4.350 -0.165 -0.202 0.307 24 T C -1.468 173.216 174.700 -0.026 0.000 1.034 24 T CA -0.653 61.408 62.100 -0.065 0.000 0.953 24 T CB 0.250 69.090 68.868 -0.046 0.000 0.968 24 T HN 0.977 9.137 8.240 0.052 0.111 0.462 25 A N 8.655 131.411 122.820 -0.107 0.000 2.276 25 A HA 0.545 5.086 4.320 0.078 -0.174 0.300 25 A C -1.136 176.434 177.584 -0.023 0.000 1.235 25 A CA -1.991 50.046 52.037 0.000 0.000 0.867 25 A CB 1.532 20.586 19.000 0.089 0.000 1.137 25 A HN 1.219 9.077 8.150 -0.314 0.103 0.527 26 T N 9.151 123.716 114.554 0.019 0.000 2.794 26 T HA 0.405 4.941 4.350 0.002 -0.184 0.304 26 T C -1.113 173.610 174.700 0.039 0.000 0.973 26 T CA 0.222 62.333 62.100 0.017 0.000 0.972 26 T CB -0.379 68.499 68.868 0.016 0.000 0.952 26 T HN 0.595 8.858 8.240 0.039 0.000 0.509 27 I N 8.085 128.688 120.570 0.055 0.000 2.304 27 I HA 0.261 4.600 4.170 0.059 -0.133 0.291 27 I C -1.712 174.429 176.117 0.040 0.000 1.018 27 I CA -2.502 58.841 61.300 0.072 0.000 1.260 27 I CB -0.896 37.202 38.000 0.162 0.000 1.390 27 I HN 0.780 9.020 8.210 0.050 0.000 0.475 28 E N 8.396 128.602 120.200 0.010 0.000 2.158 28 E HA 0.393 4.915 4.350 0.001 -0.171 0.271 28 E C -1.389 175.189 176.600 -0.037 0.000 0.911 28 E CA -1.959 54.437 56.400 -0.006 0.000 0.767 28 E CB 3.516 33.215 29.700 -0.002 0.000 1.120 28 E HN 0.892 9.163 8.360 0.009 0.095 0.405 29 N N 7.998 126.668 118.700 -0.051 0.000 2.508 29 N HA 0.032 4.861 4.740 -0.105 -0.152 0.253 29 N C -0.411 175.069 175.510 -0.050 0.000 1.145 29 N CA -0.810 52.194 53.050 -0.078 0.000 0.973 29 N CB -0.277 38.154 38.487 -0.092 0.000 1.305 29 N HN 0.204 8.563 8.380 -0.034 0.000 0.506 30 Q N 5.102 124.876 119.800 -0.044 0.000 2.414 30 Q HA 0.084 4.410 4.340 -0.024 0.000 0.286 30 Q C -0.635 175.346 176.000 -0.030 0.000 0.941 30 Q CA -0.668 55.118 55.803 -0.030 0.000 0.951 30 Q CB -0.651 28.073 28.738 -0.023 0.000 1.188 30 Q HN 0.179 8.418 8.270 -0.052 0.000 0.418 31 G N -2.011 106.768 108.800 -0.036 0.000 2.667 31 G HA2 0.105 4.050 3.960 -0.025 0.000 0.298 31 G HA3 0.105 4.248 3.960 -0.037 -0.206 0.298 31 G C -1.835 173.048 174.900 -0.028 0.000 1.377 31 G CA -1.169 43.912 45.100 -0.032 0.000 0.964 31 G HN -0.617 7.627 8.290 -0.041 0.022 0.493 32 N N 1.863 120.551 118.700 -0.021 0.000 3.254 32 N HA -0.164 4.566 4.740 -0.016 0.000 0.308 32 N C -1.332 174.168 175.510 -0.017 0.000 1.281 32 N CA 0.460 53.500 53.050 -0.017 0.000 1.212 32 N CB -0.807 37.672 38.487 -0.012 0.000 1.478 32 N HN 0.380 8.748 8.380 -0.020 0.000 0.548 33 K N 0.371 120.757 120.400 -0.022 0.000 2.587 33 K HA 0.180 4.491 4.320 -0.014 0.000 0.256 33 K C -2.540 174.046 176.600 -0.024 0.000 0.974 33 K CA -0.710 55.565 56.287 -0.020 0.000 0.855 33 K CB 2.763 35.250 32.500 -0.021 0.000 1.292 33 K HN -0.029 8.116 8.250 -0.027 0.089 0.444 34 D N 6.459 126.850 120.400 -0.014 0.000 2.401 34 D HA -0.152 4.547 4.640 -0.016 -0.069 0.254 34 D C -0.381 175.913 176.300 -0.010 0.000 1.192 34 D CA 1.291 55.285 54.000 -0.010 0.000 0.885 34 D CB 0.441 41.242 40.800 0.002 0.000 1.147 34 D HN 0.164 8.528 8.370 -0.009 0.000 0.478 35 S N 3.745 119.432 115.700 -0.022 0.000 2.586 35 S HA 0.248 4.704 4.470 -0.024 0.000 0.274 35 S C 0.012 174.643 174.600 0.051 0.000 1.281 35 S CA -0.272 57.913 58.200 -0.025 0.000 1.035 35 S CB 1.626 64.743 63.200 -0.138 0.000 0.962 35 S HN 0.710 8.911 8.310 -0.029 0.091 0.512 36 T N 2.791 117.390 114.554 0.075 0.000 2.914 36 T HA 0.071 4.478 4.350 0.095 0.000 0.313 36 T C 0.637 175.471 174.700 0.223 0.000 1.137 36 T CA -1.050 61.117 62.100 0.112 0.000 0.946 36 T CB 0.549 69.461 68.868 0.074 0.000 1.558 36 T HN 0.036 8.305 8.240 0.048 0.000 0.565 37 S N 1.301 117.097 115.700 0.159 0.000 2.537 37 S HA 0.423 5.210 4.470 0.118 -0.247 0.286 37 S C -0.254 174.480 174.600 0.224 0.000 1.299 37 S CA 1.333 59.615 58.200 0.137 0.000 1.067 37 S CB -0.161 63.064 63.200 0.042 0.000 0.864 37 S HN 0.061 8.433 8.310 0.103 0.000 0.494 38 F N 0.511 120.469 119.950 0.012 0.000 2.591 38 F HA 0.424 5.069 4.527 0.016 -0.108 0.309 38 F C -2.473 173.342 175.800 0.025 0.000 1.098 38 F CA -2.311 55.700 58.000 0.017 0.000 0.937 38 F CB 2.964 41.974 39.000 0.016 0.000 1.250 38 F HN 0.335 8.489 8.300 -0.244 0.000 0.447 39 N N 2.738 121.474 118.700 0.059 0.000 2.437 39 N HA 0.225 4.900 4.740 -0.108 0.000 0.243 39 N C -1.464 174.090 175.510 0.073 0.000 1.041 39 N CA 0.309 53.355 53.050 -0.007 0.000 0.940 39 N CB 0.648 39.156 38.487 0.034 0.000 1.133 39 N HN 0.740 9.682 8.380 0.169 -0.461 0.506 40 V N 7.304 127.232 119.914 0.022 0.000 2.364 40 V HA 0.163 4.569 4.120 0.220 -0.154 0.272 40 V C -1.004 175.231 176.094 0.235 0.000 1.036 40 V CA -0.844 61.560 62.300 0.173 0.000 0.880 40 V CB 0.577 32.513 31.823 0.188 0.000 0.991 40 V HN -0.136 7.892 8.190 -0.115 0.093 0.460 41 S N 8.373 124.175 115.700 0.169 0.000 2.509 41 S HA 0.581 5.271 4.470 0.118 -0.150 0.297 41 S C -1.981 172.552 174.600 -0.112 0.000 1.118 41 S CA -0.719 57.522 58.200 0.068 0.000 1.074 41 S CB 2.409 65.618 63.200 0.016 0.000 1.038 41 S HN -0.005 8.392 8.310 0.145 0.000 0.498 42 L N 5.982 126.956 121.223 -0.416 0.000 2.259 42 L HA 0.243 4.334 4.340 -0.622 -0.124 0.288 42 L C -2.567 174.057 176.870 -0.410 0.000 1.051 42 L CA -1.103 53.309 54.840 -0.713 0.000 0.824 42 L CB 1.073 42.298 42.059 -1.390 0.000 1.206 42 L HN 0.903 8.942 8.230 -0.319 0.000 0.429 43 L N 7.998 129.049 121.223 -0.287 0.000 2.259 43 L HA 0.557 5.022 4.340 -0.194 -0.241 0.288 43 L C -0.599 176.138 176.870 -0.222 0.000 1.051 43 L CA -0.808 53.910 54.840 -0.204 0.000 0.824 43 L CB 0.309 42.296 42.059 -0.121 0.000 1.206 43 L HN 1.104 9.068 8.230 -0.259 0.111 0.429 44 V N 6.331 126.097 119.914 -0.248 0.000 2.356 44 V HA -0.036 4.104 4.120 -0.241 -0.165 0.258 44 V C 0.308 176.337 176.094 -0.108 0.000 1.065 44 V CA 0.066 62.230 62.300 -0.227 0.000 0.935 44 V CB -1.692 29.938 31.823 -0.321 0.000 1.061 44 V HN 0.946 8.989 8.190 -0.245 0.000 0.484 45 D N 6.900 127.251 120.400 -0.081 0.000 3.059 45 D HA -0.414 4.197 4.640 -0.048 0.000 0.220 45 D C -0.269 176.002 176.300 -0.049 0.000 1.169 45 D CA 1.782 55.751 54.000 -0.052 0.000 0.902 45 D CB -0.730 40.046 40.800 -0.039 0.000 1.116 45 D HN 1.155 9.368 8.370 -0.093 0.102 0.417 46 G N -5.110 103.652 108.800 -0.062 0.000 2.541 46 G HA2 -0.347 3.585 3.960 -0.048 0.000 0.201 46 G HA3 -0.347 3.590 3.960 -0.038 0.000 0.201 46 G C -0.400 174.467 174.900 -0.056 0.000 1.026 46 G CA -0.112 44.958 45.100 -0.050 0.000 0.687 46 G HN 0.195 8.373 8.290 -0.083 0.063 0.492 47 I N 2.541 123.074 120.570 -0.062 0.000 2.638 47 I HA 0.026 4.170 4.170 -0.043 0.000 0.286 47 I C -0.390 175.673 176.117 -0.091 0.000 1.088 47 I CA -1.399 59.865 61.300 -0.059 0.000 1.397 47 I CB 0.663 38.638 38.000 -0.043 0.000 1.414 47 I HN -0.350 7.823 8.210 -0.062 0.000 0.566 48 V N 6.610 126.481 119.914 -0.072 0.000 2.320 48 V HA 0.025 4.234 4.120 -0.126 -0.164 0.265 48 V C 0.846 176.893 176.094 -0.080 0.000 1.048 48 V CA 0.133 62.381 62.300 -0.086 0.000 0.865 48 V CB -0.086 31.707 31.823 -0.050 0.000 1.043 48 V HN 0.089 8.250 8.190 -0.049 0.000 0.474 49 V N 4.882 124.716 119.914 -0.132 0.000 2.649 49 V HA 0.114 4.210 4.120 -0.041 0.000 0.248 49 V C 0.054 176.134 176.094 -0.024 0.000 1.054 49 V CA 0.403 62.650 62.300 -0.090 0.000 1.073 49 V CB 0.616 32.332 31.823 -0.178 0.000 0.699 49 V HN 0.128 8.196 8.190 -0.204 0.000 0.463 50 D N -1.143 119.230 120.400 -0.046 0.000 2.803 50 D HA 0.248 4.940 4.640 0.088 0.000 0.218 50 D C -2.569 173.785 176.300 0.091 0.000 1.245 50 D CA 0.282 54.326 54.000 0.073 0.000 0.821 50 D CB 3.306 44.228 40.800 0.203 0.000 1.626 50 D HN -0.716 7.575 8.370 -0.130 0.000 0.487 51 T N 5.260 119.896 114.554 0.137 0.000 2.840 51 T HA 0.316 4.922 4.350 0.172 -0.152 0.287 51 T C -1.643 173.145 174.700 0.147 0.000 0.991 51 T CA -0.546 61.637 62.100 0.137 0.000 0.964 51 T CB 1.790 70.697 68.868 0.066 0.000 0.954 51 T HN 0.081 8.398 8.240 0.128 0.000 0.438 52 Q N 7.881 127.774 119.800 0.154 0.000 2.347 52 Q HA 0.354 4.726 4.340 0.053 0.000 0.265 52 Q C -1.396 174.558 176.000 -0.076 0.000 1.024 52 Q CA -1.416 54.419 55.803 0.053 0.000 0.731 52 Q CB 2.871 31.634 28.738 0.041 0.000 1.245 52 Q HN 0.992 9.286 8.270 0.216 0.105 0.472 53 T N 6.204 120.696 114.554 -0.103 0.000 2.870 53 T HA -0.050 4.303 4.350 -0.289 -0.177 0.300 53 T C 0.012 174.528 174.700 -0.307 0.000 0.989 53 T CA 0.203 62.175 62.100 -0.214 0.000 1.139 53 T CB 0.423 69.217 68.868 -0.123 0.000 0.920 53 T HN 0.375 8.583 8.240 -0.053 0.000 0.537 54 V N 8.752 128.304 119.914 -0.604 0.000 2.481 54 V HA 0.217 4.152 4.120 -0.307 0.000 0.286 54 V C 0.991 176.908 176.094 -0.295 0.000 1.042 54 V CA -1.644 60.345 62.300 -0.519 0.000 0.928 54 V CB 1.215 32.566 31.823 -0.787 0.000 0.986 54 V HN 0.890 8.514 8.190 -0.944 0.000 0.462 55 T N 6.687 121.168 114.554 -0.122 0.000 2.720 55 T HA -0.348 3.979 4.350 -0.039 0.000 0.268 55 T C -0.178 174.546 174.700 0.040 0.000 1.037 55 T CA 4.006 66.085 62.100 -0.034 0.000 1.144 55 T CB 0.439 69.297 68.868 -0.016 0.000 0.864 55 T HN 0.469 8.640 8.240 -0.115 0.000 0.444 56 S N -2.921 112.839 115.700 0.100 0.000 2.586 56 S HA 0.016 4.786 4.470 0.249 -0.151 0.277 56 S C -2.060 172.684 174.600 0.240 0.000 1.131 56 S CA 0.029 58.337 58.200 0.181 0.000 0.848 56 S CB 1.794 65.050 63.200 0.094 0.000 1.091 56 S HN -0.714 7.625 8.310 0.070 0.013 0.453 57 L N 4.252 125.606 121.223 0.218 0.000 2.415 57 L HA 0.355 4.779 4.340 0.140 0.000 0.268 57 L C -1.911 174.978 176.870 0.031 0.000 0.984 57 L CA -1.074 53.845 54.840 0.131 0.000 0.853 57 L CB 3.040 45.144 42.059 0.074 0.000 1.215 57 L HN 0.620 8.840 8.230 0.174 0.114 0.419 58 E N 5.384 125.602 120.200 0.030 0.000 2.392 58 E HA -0.046 4.401 4.350 0.009 -0.091 0.259 58 E C -0.323 176.273 176.600 -0.007 0.000 1.108 58 E CA 0.276 56.683 56.400 0.010 0.000 0.916 58 E CB 0.978 30.687 29.700 0.014 0.000 0.989 58 E HN 0.483 8.869 8.360 0.044 0.000 0.432 59 S N 2.234 117.927 115.700 -0.011 0.000 2.515 59 S HA -0.283 4.260 4.470 -0.027 -0.090 0.285 59 S C 0.473 175.065 174.600 -0.012 0.000 1.265 59 S CA 1.534 59.724 58.200 -0.017 0.000 1.079 59 S CB -0.054 63.138 63.200 -0.014 0.000 0.877 59 S HN 0.645 9.453 8.310 -0.006 -0.501 0.493 60 E N -1.376 118.814 120.200 -0.016 0.000 3.070 60 E HA -0.536 3.861 4.350 -0.014 -0.054 0.285 60 E C -1.544 175.052 176.600 -0.006 0.000 0.972 60 E CA 1.294 57.687 56.400 -0.011 0.000 0.915 60 E CB -1.636 28.059 29.700 -0.008 0.000 1.466 60 E HN 0.813 9.062 8.360 -0.024 0.097 0.432 61 N N -1.608 117.089 118.700 -0.004 0.000 2.362 61 N HA 0.191 4.933 4.740 0.003 0.000 0.299 61 N C -1.934 173.581 175.510 0.008 0.000 1.170 61 N CA -1.436 51.616 53.050 0.004 0.000 0.825 61 N CB 2.921 41.413 38.487 0.008 0.000 1.299 61 N HN -0.507 7.812 8.380 -0.008 0.056 0.502 62 S N 1.481 117.189 115.700 0.013 0.000 2.532 62 S HA 0.677 5.352 4.470 0.023 -0.192 0.301 62 S C -0.841 173.777 174.600 0.030 0.000 1.083 62 S CA -0.900 57.312 58.200 0.020 0.000 1.025 62 S CB 2.930 66.138 63.200 0.013 0.000 1.056 62 S HN 0.092 8.409 8.310 0.011 0.000 0.494 63 T N 2.916 117.499 114.554 0.048 0.000 2.856 63 T HA 0.252 4.616 4.350 0.023 0.000 0.283 63 T C -1.939 172.766 174.700 0.008 0.000 1.008 63 T CA -2.316 59.809 62.100 0.041 0.000 0.997 63 T CB 2.253 71.175 68.868 0.090 0.000 0.992 63 T HN 0.889 9.058 8.240 0.061 0.108 0.454 64 N N 7.813 126.497 118.700 -0.027 0.000 2.439 64 N HA 0.246 5.085 4.740 -0.060 -0.135 0.249 64 N C -0.844 174.587 175.510 -0.132 0.000 1.003 64 N CA -0.021 52.989 53.050 -0.067 0.000 0.942 64 N CB 0.982 39.434 38.487 -0.059 0.000 1.115 64 N HN 0.328 8.694 8.380 -0.023 0.000 0.505 65 V N 6.005 125.792 119.914 -0.212 0.000 2.364 65 V HA 0.134 4.204 4.120 -0.309 -0.135 0.272 65 V C -0.958 174.790 176.094 -0.576 0.000 1.036 65 V CA -0.669 61.394 62.300 -0.395 0.000 0.880 65 V CB 0.563 32.086 31.823 -0.500 0.000 0.991 65 V HN 0.963 8.934 8.190 -0.177 0.113 0.460 66 D N 6.102 126.220 120.400 -0.471 0.000 2.317 66 D HA 0.648 5.321 4.640 -0.390 -0.268 0.234 66 D C -0.866 175.068 176.300 -0.610 0.000 1.112 66 D CA -1.490 52.241 54.000 -0.449 0.000 0.840 66 D CB 1.152 41.782 40.800 -0.283 0.000 1.078 66 D HN -0.320 7.982 8.370 -0.352 -0.142 0.486 67 F N 2.149 121.936 119.950 -0.271 0.000 2.397 67 F HA 0.093 4.594 4.527 -0.242 -0.119 0.331 67 F C -0.318 175.274 175.800 -0.347 0.000 1.090 67 F CA -1.473 56.378 58.000 -0.248 0.000 1.065 67 F CB 2.456 41.431 39.000 -0.042 0.000 1.184 67 F HN 0.715 8.754 8.300 -0.247 0.113 0.499 68 H N 1.236 120.488 119.070 0.304 0.000 2.683 68 H HA 0.229 4.882 4.556 0.161 0.000 0.270 68 H C -1.463 174.013 175.328 0.247 0.000 1.201 68 H CA -0.526 55.641 56.048 0.198 0.000 1.277 68 H CB -0.323 29.512 29.762 0.123 0.000 1.400 68 H HN 0.577 9.430 8.280 0.351 -0.363 0.504 69 W N 6.735 128.081 121.300 0.076 0.000 2.424 69 W HA 0.329 4.995 4.660 0.010 0.000 0.318 69 W C -2.251 174.255 176.519 -0.023 0.000 1.016 69 W CA -2.063 55.283 57.345 0.001 0.000 1.268 69 W CB 1.829 31.252 29.460 -0.062 0.000 1.297 69 W HN -0.155 8.197 8.180 0.286 0.000 0.428 70 T N 10.356 124.899 114.554 -0.019 0.000 2.738 70 T HA -0.030 4.170 4.350 -0.249 0.000 0.293 70 T C -0.835 173.572 174.700 -0.488 0.000 0.913 70 T CA 0.994 62.967 62.100 -0.212 0.000 1.103 70 T CB 0.110 68.961 68.868 -0.028 0.000 0.880 70 T HN 0.378 8.752 8.240 0.223 0.000 0.526 71 L N 7.534 128.329 121.223 -0.714 0.000 2.562 71 L HA -0.054 3.667 4.340 -1.032 0.000 0.271 71 L C 0.415 177.163 176.870 -0.204 0.000 1.167 71 L CA 0.541 54.971 54.840 -0.683 0.000 0.917 71 L CB -0.255 41.438 42.059 -0.610 0.000 1.187 71 L HN -0.166 7.692 8.230 -0.620 0.000 0.482 72 D N 5.869 126.269 120.400 0.001 0.000 2.183 72 D HA -0.047 4.635 4.640 0.070 0.000 0.205 72 D C 0.949 177.332 176.300 0.138 0.000 0.962 72 D CA 0.834 54.907 54.000 0.121 0.000 0.849 72 D CB 0.687 41.626 40.800 0.232 0.000 0.978 72 D HN 0.470 8.873 8.370 0.054 0.000 0.488 73 G N -0.204 108.727 108.800 0.218 0.000 2.136 73 G HA2 -0.323 3.766 3.960 0.215 0.000 0.242 73 G HA3 -0.323 3.702 3.960 0.108 0.000 0.242 73 G C 1.028 176.033 174.900 0.174 0.000 0.989 73 G CA 0.582 45.793 45.100 0.186 0.000 0.682 73 G HN -0.298 8.173 8.290 0.301 0.000 0.522 74 T N -0.667 114.034 114.554 0.244 0.000 2.915 74 T HA -0.205 4.197 4.350 0.087 0.000 0.269 74 T C 0.359 175.056 174.700 -0.005 0.000 1.071 74 T CA 0.967 63.139 62.100 0.121 0.000 1.132 74 T CB 0.562 69.524 68.868 0.157 0.000 0.878 74 T HN -0.064 8.375 8.240 0.401 0.042 0.479 75 A N -0.643 122.114 122.820 -0.104 0.000 2.593 75 A HA 0.227 4.469 4.320 -0.129 0.000 0.290 75 A C -1.783 175.716 177.584 -0.141 0.000 1.126 75 A CA -0.756 51.133 52.037 -0.247 0.000 0.695 75 A CB 1.969 20.666 19.000 -0.504 0.000 1.290 75 A HN -0.797 7.348 8.150 0.036 0.026 0.414 76 N N -2.657 115.990 118.700 -0.087 0.000 2.356 76 N HA 0.011 4.815 4.740 0.106 0.000 0.178 76 N C -1.294 174.248 175.510 0.054 0.000 1.075 76 N CA 0.861 53.929 53.050 0.030 0.000 0.889 76 N CB 1.109 39.611 38.487 0.026 0.000 0.999 76 N HN 0.187 8.501 8.380 -0.110 0.000 0.464 77 S N -1.289 114.372 115.700 -0.065 0.000 2.594 77 S HA 0.428 5.137 4.470 0.132 -0.159 0.296 77 S C -1.264 173.260 174.600 -0.127 0.000 1.124 77 S CA -0.804 57.396 58.200 -0.000 0.000 1.011 77 S CB 1.434 64.629 63.200 -0.008 0.000 1.016 77 S HN -0.636 7.525 8.310 -0.179 0.041 0.485 78 Y N 4.162 124.511 120.300 0.080 0.000 2.364 78 Y HA 0.121 4.674 4.550 0.005 0.000 0.340 78 Y C -0.294 175.579 175.900 -0.044 0.000 0.975 78 Y CA -1.107 57.004 58.100 0.017 0.000 1.089 78 Y CB 3.099 41.573 38.460 0.024 0.000 1.192 78 Y HN 1.022 9.521 8.280 0.365 0.000 0.454 79 T N 7.436 122.019 114.554 0.048 0.000 3.364 79 T HA 0.025 4.382 4.350 0.011 0.000 0.323 79 T C -1.154 173.510 174.700 -0.060 0.000 1.323 79 T CA 0.470 62.567 62.100 -0.005 0.000 1.073 79 T CB -0.439 68.415 68.868 -0.023 0.000 1.150 79 T HN 0.712 9.321 8.240 0.025 -0.354 0.727 80 L N 8.821 129.996 121.223 -0.079 0.000 2.315 80 L HA 0.095 4.401 4.340 -0.253 -0.118 0.283 80 L C -1.091 175.709 176.870 -0.117 0.000 1.089 80 L CA -0.038 54.698 54.840 -0.173 0.000 0.833 80 L CB 0.104 42.041 42.059 -0.203 0.000 1.170 80 L HN 0.002 8.216 8.230 -0.027 0.000 0.442 81 T N 9.412 123.881 114.554 -0.142 0.000 2.788 81 T HA 0.578 5.196 4.350 -0.051 -0.298 0.296 81 T C -0.568 174.074 174.700 -0.097 0.000 1.009 81 T CA -0.515 61.532 62.100 -0.088 0.000 0.949 81 T CB 0.838 69.664 68.868 -0.070 0.000 0.946 81 T HN 0.991 8.992 8.240 -0.193 0.123 0.453 82 V N 9.382 129.279 119.914 -0.029 0.000 2.338 82 V HA 0.081 4.367 4.120 -0.015 -0.176 0.255 82 V C -1.207 174.924 176.094 0.061 0.000 1.082 82 V CA -0.130 62.195 62.300 0.042 0.000 0.951 82 V CB -0.661 31.263 31.823 0.169 0.000 1.102 82 V HN 0.570 8.757 8.190 -0.004 0.000 0.489 83 N N 8.156 126.883 118.700 0.045 0.000 2.462 83 N HA 0.125 4.894 4.740 0.048 0.000 0.242 83 N C -0.880 174.696 175.510 0.109 0.000 1.010 83 N CA -0.741 52.342 53.050 0.055 0.000 0.939 83 N CB 1.950 40.451 38.487 0.024 0.000 1.127 83 N HN -0.052 8.335 8.380 0.012 0.000 0.509 84 V N 8.813 128.801 119.914 0.123 0.000 2.381 84 V HA -0.202 4.093 4.120 0.291 0.000 0.257 84 V C -0.797 175.396 176.094 0.166 0.000 1.057 84 V CA 0.906 63.321 62.300 0.192 0.000 1.013 84 V CB -0.722 31.171 31.823 0.118 0.000 1.069 84 V HN 0.787 8.926 8.190 0.088 0.104 0.484 85 D N 6.326 126.853 120.400 0.211 0.000 3.508 85 D HA -0.278 4.577 4.640 0.141 -0.131 0.232 85 D C -1.099 175.254 176.300 0.088 0.000 1.131 85 D CA 0.374 54.468 54.000 0.157 0.000 1.040 85 D CB 0.544 41.460 40.800 0.194 0.000 0.879 85 D HN -0.068 8.367 8.370 0.242 0.079 0.407 86 P HA -0.073 4.368 4.420 0.035 0.000 0.228 86 P C -0.093 177.226 177.300 0.033 0.000 1.151 86 P CA 1.146 64.270 63.100 0.040 0.000 0.770 86 P CB 0.050 31.767 31.700 0.028 0.000 0.786 87 E N -5.048 115.177 120.200 0.041 0.000 2.442 87 E HA -0.090 4.275 4.350 0.025 0.000 0.195 87 E C -1.139 175.481 176.600 0.032 0.000 1.030 87 E CA -0.087 56.333 56.400 0.033 0.000 0.869 87 E CB -0.295 29.426 29.700 0.036 0.000 0.857 87 E HN -0.178 8.220 8.360 0.053 -0.006 0.505 88 N N -2.855 115.869 118.700 0.039 0.000 2.740 88 N HA -0.349 4.457 4.740 0.033 -0.047 0.248 88 N C -0.784 174.745 175.510 0.032 0.000 1.062 88 N CA 0.901 53.970 53.050 0.031 0.000 0.704 88 N CB -1.841 36.656 38.487 0.017 0.000 0.968 88 N HN -0.056 8.197 8.380 0.049 0.157 0.547 89 A N -3.993 118.855 122.820 0.048 0.000 1.972 89 A HA -0.188 4.153 4.320 0.035 0.000 0.219 89 A C -0.414 177.194 177.584 0.041 0.000 1.169 89 A CA 2.351 54.416 52.037 0.046 0.000 0.635 89 A CB 0.853 19.890 19.000 0.061 0.000 0.810 89 A HN 0.145 8.796 8.150 0.062 -0.464 0.446 90 V N -2.039 117.902 119.914 0.044 0.000 2.275 90 V HA -0.013 4.117 4.120 0.017 0.000 0.272 90 V C -1.188 174.902 176.094 -0.008 0.000 1.028 90 V CA -1.042 61.269 62.300 0.018 0.000 0.810 90 V CB -0.254 31.576 31.823 0.012 0.000 1.043 90 V HN -0.600 7.618 8.190 0.060 0.008 0.453 91 N N 7.169 125.865 118.700 -0.006 0.000 2.417 91 N HA -0.188 4.547 4.740 -0.007 0.000 0.272 91 N C -0.152 175.341 175.510 -0.027 0.000 1.304 91 N CA 0.809 53.853 53.050 -0.011 0.000 0.906 91 N CB 0.801 39.284 38.487 -0.007 0.000 1.135 91 N HN 0.147 8.527 8.380 -0.000 0.000 0.483 92 E N 3.614 123.794 120.200 -0.033 0.000 2.342 92 E HA 0.275 4.822 4.350 -0.064 -0.235 0.257 92 E C 0.295 176.874 176.600 -0.036 0.000 1.150 92 E CA -0.558 55.812 56.400 -0.049 0.000 0.926 92 E CB 1.054 30.719 29.700 -0.058 0.000 1.074 92 E HN -0.365 7.980 8.360 -0.025 0.000 0.449 93 G N 0.760 109.537 108.800 -0.040 0.000 2.800 93 G HA2 -0.261 3.684 3.960 -0.025 0.000 0.190 93 G HA3 -0.261 3.847 3.960 -0.031 -0.166 0.190 93 G C -0.291 174.596 174.900 -0.022 0.000 1.468 93 G CA 0.387 45.470 45.100 -0.029 0.000 0.840 93 G HN 0.090 8.259 8.290 -0.051 0.090 0.588 94 N N 0.990 119.677 118.700 -0.021 0.000 2.530 94 N HA -0.021 4.711 4.740 -0.013 0.000 0.273 94 N C 2.044 177.546 175.510 -0.014 0.000 1.173 94 N CA -0.800 52.241 53.050 -0.015 0.000 0.967 94 N CB 1.433 39.913 38.487 -0.013 0.000 1.109 94 N HN -0.073 8.680 8.380 -0.024 -0.387 0.453 95 E N 5.172 125.366 120.200 -0.010 0.000 2.085 95 E HA -0.280 4.065 4.350 -0.008 0.000 0.194 95 E C 1.040 177.636 176.600 -0.006 0.000 0.994 95 E CA 3.492 59.888 56.400 -0.007 0.000 0.801 95 E CB -0.261 29.436 29.700 -0.005 0.000 0.743 95 E HN 0.591 8.946 8.360 -0.009 0.000 0.453 96 S N -3.457 112.239 115.700 -0.005 0.000 2.593 96 S HA 0.011 4.480 4.470 -0.002 0.000 0.217 96 S C 0.472 175.070 174.600 -0.003 0.000 0.966 96 S CA 0.923 59.121 58.200 -0.003 0.000 0.914 96 S CB -0.057 63.142 63.200 -0.002 0.000 0.776 96 S HN -0.295 8.012 8.310 -0.006 0.000 0.523 97 N N 1.266 119.961 118.700 -0.008 0.000 2.415 97 N HA -0.039 4.698 4.740 -0.006 0.000 0.176 97 N C 0.197 175.701 175.510 -0.010 0.000 1.042 97 N CA 1.925 54.969 53.050 -0.010 0.000 0.902 97 N CB 0.513 38.989 38.487 -0.018 0.000 0.986 97 N HN -0.463 7.711 8.380 -0.010 0.200 0.447 98 N N -1.659 117.035 118.700 -0.010 0.000 2.467 98 N HA 0.074 5.104 4.740 -0.019 -0.301 0.184 98 N C -0.967 174.554 175.510 0.018 0.000 1.106 98 N CA 0.732 53.779 53.050 -0.006 0.000 0.892 98 N CB 0.543 39.025 38.487 -0.009 0.000 0.969 98 N HN -0.485 7.857 8.380 -0.009 0.032 0.454 99 T N 1.045 115.608 114.554 0.015 0.000 2.912 99 T HA 0.518 5.076 4.350 0.031 -0.189 0.288 99 T C -1.106 173.607 174.700 0.021 0.000 1.030 99 T CA -0.777 61.335 62.100 0.020 0.000 1.020 99 T CB 2.577 71.451 68.868 0.010 0.000 1.056 99 T HN -0.976 7.197 8.240 0.008 0.071 0.480 100 L N 4.612 125.849 121.223 0.024 0.000 2.518 100 L HA 0.413 4.765 4.340 0.020 0.000 0.262 100 L C -2.130 174.747 176.870 0.011 0.000 0.982 100 L CA -0.384 54.471 54.840 0.024 0.000 0.873 100 L CB 3.130 45.215 42.059 0.044 0.000 1.198 100 L HN 0.268 8.511 8.230 0.023 0.000 0.427 101 T N 9.146 123.703 114.554 0.005 0.000 2.811 101 T HA 0.232 4.573 4.350 -0.015 0.000 0.309 101 T C -1.053 173.650 174.700 0.005 0.000 1.005 101 T CA 0.604 62.701 62.100 -0.004 0.000 0.955 101 T CB -0.245 68.619 68.868 -0.007 0.000 0.970 101 T HN 0.236 8.480 8.240 0.007 0.000 0.496 102 A N 8.019 130.843 122.820 0.007 0.000 2.393 102 A HA 0.511 4.844 4.320 0.022 0.000 0.306 102 A C -2.471 175.130 177.584 0.028 0.000 1.050 102 A CA -1.445 50.605 52.037 0.022 0.000 0.724 102 A CB 3.012 22.033 19.000 0.035 0.000 1.248 102 A HN 0.683 8.831 8.150 -0.004 0.000 0.424 103 L N 2.690 123.936 121.223 0.039 0.000 2.319 103 L HA 0.391 4.956 4.340 0.058 -0.190 0.280 103 L C 0.517 177.442 176.870 0.092 0.000 1.099 103 L CA -0.413 54.462 54.840 0.058 0.000 0.828 103 L CB 0.351 42.438 42.059 0.048 0.000 1.150 103 L HN 0.321 8.571 8.230 0.034 0.000 0.442 104 V N -1.035 118.963 119.914 0.141 0.000 2.435 104 V HA 0.775 5.162 4.120 0.150 -0.178 0.290 104 V C -0.814 175.429 176.094 0.248 0.000 1.030 104 V CA -2.624 59.791 62.300 0.192 0.000 0.881 104 V CB 2.375 34.342 31.823 0.241 0.000 0.983 104 V HN 0.816 9.096 8.190 0.150 0.000 0.445 105 G N 3.219 112.138 108.800 0.198 0.000 2.552 105 G HA2 0.777 5.032 3.960 0.215 0.000 0.324 105 G HA3 0.777 4.819 3.960 0.137 0.000 0.324 105 G C -2.058 172.966 174.900 0.207 0.000 1.217 105 G CA -1.921 43.293 45.100 0.191 0.000 0.989 105 G HN 0.433 8.820 8.290 0.162 0.000 0.490 106 T N -0.056 114.614 114.554 0.193 0.000 2.780 106 T HA 0.298 4.941 4.350 0.170 -0.191 0.294 106 T C 0.232 175.019 174.700 0.145 0.000 0.949 106 T CA -0.892 61.315 62.100 0.179 0.000 1.074 106 T CB 0.685 69.667 68.868 0.190 0.000 0.910 106 T HN -0.285 8.061 8.240 0.176 0.000 0.501 107 L N 5.285 126.593 121.223 0.141 0.000 2.499 107 L HA -0.089 4.297 4.340 0.076 0.000 0.273 107 L C 1.067 177.936 176.870 -0.002 0.000 1.195 107 L CA 0.194 55.091 54.840 0.095 0.000 0.882 107 L CB 1.518 43.643 42.059 0.111 0.000 1.133 107 L HN 0.478 8.647 8.230 0.144 0.147 0.483 108 E N 4.051 124.191 120.200 -0.101 0.000 2.051 108 E HA -0.324 3.855 4.350 -0.285 0.000 0.192 108 E C -0.150 176.063 176.600 -0.645 0.000 0.991 108 E CA 1.946 58.151 56.400 -0.325 0.000 0.799 108 E CB 0.133 29.658 29.700 -0.291 0.000 0.748 108 E HN 0.434 8.776 8.360 -0.029 0.000 0.449 109 H N -1.152 117.743 119.070 -0.291 0.000 2.742 109 H HA 0.107 4.475 4.556 -0.312 0.000 0.302 109 H C -0.563 174.645 175.328 -0.201 0.000 1.069 109 H CA 0.106 56.001 56.048 -0.254 0.000 1.446 109 H CB -0.292 29.415 29.762 -0.093 0.000 1.462 109 H HN -0.230 8.015 8.280 -0.058 0.000 0.499 110 H N 1.967 121.093 119.070 0.094 0.000 2.457 110 H HA 0.181 4.799 4.556 0.104 0.000 0.335 110 H C -0.304 175.103 175.328 0.132 0.000 1.115 110 H CA -0.827 55.275 56.048 0.089 0.000 1.219 110 H CB 1.713 31.489 29.762 0.024 0.000 1.471 110 H HN 0.259 8.425 8.280 -0.191 0.000 0.491 111 H N 5.503 124.694 119.070 0.201 0.000 2.457 111 H HA -0.191 4.440 4.556 0.125 0.000 0.294 111 H C -0.786 174.672 175.328 0.216 0.000 1.064 111 H CA 2.178 58.318 56.048 0.153 0.000 1.330 111 H CB 1.052 30.876 29.762 0.103 0.000 1.395 111 H HN 0.675 9.274 8.280 0.379 -0.092 0.541 112 H N -3.001 116.150 119.070 0.135 0.000 2.806 112 H HA 0.053 4.627 4.556 0.030 0.000 0.367 112 H C -0.973 174.442 175.328 0.146 0.000 1.136 112 H CA -1.016 55.084 56.048 0.087 0.000 1.178 112 H CB 2.813 32.623 29.762 0.079 0.000 1.718 112 H HN -0.599 8.148 8.280 0.344 -0.260 0.540 113 H N 3.334 122.201 119.070 -0.339 0.000 2.267 113 H HA -0.330 4.230 4.556 0.007 0.000 0.297 113 H C -0.636 174.656 175.328 -0.060 0.000 1.080 113 H CA 2.959 58.911 56.048 -0.161 0.000 1.278 113 H CB 0.804 30.442 29.762 -0.206 0.000 1.365 113 H HN 0.363 8.383 8.280 -0.434 0.000 0.489 114 H N 0.000 119.046 119.070 -0.040 0.000 2.539 114 H HA 0.000 4.588 4.556 0.053 0.000 0.296 114 H CA 0.000 56.097 56.048 0.082 0.000 1.023 114 H CB 0.000 29.819 29.762 0.096 0.000 1.292 114 H HN 0.000 8.112 8.280 -0.279 0.000 0.496