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 2kpp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKNTGDEVVA IISQNGKVIR EIPLTGHKGN EQFTIKGKGA QYNLMEVDGE DATA SEQUENCE RIRIKEDNSP DQVGVKMGWK SKAGDTIVCL PHKVFVEIKS TQKDSKDPDT DATA SEQUENCE DLIVPNLEHH 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 4.467 4.480 -0.021 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 K N -0.805 119.586 120.400 -0.015 0.000 2.589 2 K HA 0.204 4.515 4.320 -0.015 0.000 0.198 2 K C -1.138 175.457 176.600 -0.009 0.000 1.114 2 K CA -0.015 56.264 56.287 -0.014 0.000 1.070 2 K CB 0.410 32.901 32.500 -0.015 0.000 0.860 2 K HN 0.047 8.289 8.250 -0.013 0.000 0.536 3 N N 3.101 121.796 118.700 -0.007 0.000 2.663 3 N HA 0.023 4.761 4.740 -0.003 0.000 0.250 3 N C -1.144 174.365 175.510 -0.002 0.000 1.129 3 N CA 0.170 53.217 53.050 -0.004 0.000 0.995 3 N CB -0.207 38.278 38.487 -0.004 0.000 1.324 3 N HN -0.120 8.255 8.380 -0.009 0.000 0.512 4 T N 0.894 115.448 114.554 0.000 0.000 2.833 4 T HA 0.293 4.644 4.350 0.002 0.000 0.297 4 T C -0.569 174.135 174.700 0.006 0.000 1.015 4 T CA -1.077 61.025 62.100 0.003 0.000 0.963 4 T CB 1.298 70.168 68.868 0.005 0.000 0.955 4 T HN -0.572 7.669 8.240 0.001 0.000 0.449 5 G N 2.020 110.824 108.800 0.006 0.000 2.744 5 G HA2 0.068 4.033 3.960 0.007 0.000 0.211 5 G HA3 0.068 4.032 3.960 0.005 0.000 0.211 5 G C 0.002 174.907 174.900 0.009 0.000 1.146 5 G CA -0.049 45.055 45.100 0.007 0.000 0.787 5 G HN 0.331 8.624 8.290 0.004 0.000 0.534 6 D N 0.679 121.084 120.400 0.009 0.000 2.671 6 D HA -0.062 4.773 4.640 0.010 -0.189 0.228 6 D C -0.517 175.791 176.300 0.014 0.000 1.102 6 D CA -0.965 53.041 54.000 0.011 0.000 1.044 6 D CB -2.264 38.543 40.800 0.011 0.000 1.113 6 D HN 0.110 8.445 8.370 0.008 0.040 0.480 7 E N 1.293 121.502 120.200 0.014 0.000 2.168 7 E HA -0.192 4.170 4.350 0.020 0.000 0.254 7 E C -1.373 175.237 176.600 0.016 0.000 1.228 7 E CA 0.261 56.672 56.400 0.017 0.000 0.956 7 E CB -0.888 28.821 29.700 0.016 0.000 1.031 7 E HN 0.010 8.325 8.360 0.012 0.052 0.441 8 V N 0.632 120.557 119.914 0.018 0.000 2.769 8 V HA 0.589 4.827 4.120 0.015 -0.110 0.312 8 V C -1.558 174.544 176.094 0.013 0.000 1.058 8 V CA -2.497 59.812 62.300 0.016 0.000 0.952 8 V CB 2.879 34.713 31.823 0.018 0.000 1.019 8 V HN 0.291 8.494 8.190 0.021 0.000 0.445 9 V N -4.532 115.387 119.914 0.009 0.000 2.735 9 V HA 0.696 4.909 4.120 -0.008 -0.097 0.310 9 V C -1.923 174.173 176.094 0.002 0.000 1.061 9 V CA -3.385 58.915 62.300 -0.001 0.000 0.913 9 V CB 3.450 35.270 31.823 -0.005 0.000 1.005 9 V HN 0.881 8.971 8.190 0.012 0.108 0.428 10 A N 4.360 127.178 122.820 -0.003 0.000 2.269 10 A HA 0.269 4.706 4.320 0.012 -0.111 0.302 10 A C -1.067 176.524 177.584 0.010 0.000 1.266 10 A CA -1.509 50.534 52.037 0.010 0.000 0.894 10 A CB 0.849 19.867 19.000 0.030 0.000 1.147 10 A HN 0.885 8.926 8.150 -0.018 0.098 0.537 11 I N 5.020 125.603 120.570 0.023 0.000 2.301 11 I HA 0.062 4.245 4.170 0.021 0.000 0.292 11 I C -1.473 174.680 176.117 0.061 0.000 1.046 11 I CA -2.191 59.132 61.300 0.038 0.000 1.282 11 I CB -0.852 37.183 38.000 0.058 0.000 1.409 11 I HN 0.782 8.898 8.210 0.022 0.107 0.484 12 I N 10.255 130.863 120.570 0.063 0.000 2.304 12 I HA 0.108 4.338 4.170 0.100 0.000 0.291 12 I C -1.149 175.032 176.117 0.106 0.000 1.018 12 I CA -0.821 60.538 61.300 0.099 0.000 1.260 12 I CB 0.281 38.365 38.000 0.140 0.000 1.390 12 I HN 0.939 9.171 8.210 0.036 0.000 0.475 13 S N 7.286 123.071 115.700 0.143 0.000 2.536 13 S HA 0.733 5.389 4.470 0.102 -0.125 0.298 13 S C -1.668 173.017 174.600 0.142 0.000 1.083 13 S CA -1.981 56.301 58.200 0.137 0.000 0.995 13 S CB 3.448 66.740 63.200 0.154 0.000 1.058 13 S HN 0.767 9.177 8.310 0.166 0.000 0.488 14 Q N 3.045 122.909 119.800 0.107 0.000 2.345 14 Q HA 0.718 5.371 4.340 0.120 -0.241 0.275 14 Q C 0.119 176.165 176.000 0.076 0.000 1.063 14 Q CA -0.791 55.073 55.803 0.102 0.000 0.819 14 Q CB 4.373 33.171 28.738 0.099 0.000 1.356 14 Q HN 0.473 8.796 8.270 0.089 0.000 0.418 15 N N 4.468 123.211 118.700 0.071 0.000 2.946 15 N HA -0.394 4.377 4.740 0.050 0.000 0.228 15 N C -0.739 174.790 175.510 0.033 0.000 0.873 15 N CA 2.301 55.382 53.050 0.051 0.000 1.029 15 N CB -0.131 38.385 38.487 0.048 0.000 1.047 15 N HN 0.953 9.278 8.380 0.084 0.106 0.612 16 G N -4.779 104.041 108.800 0.032 0.000 2.157 16 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.118 16 G HA3 -0.273 3.688 3.960 0.001 0.000 0.118 16 G C -2.628 172.282 174.900 0.015 0.000 1.032 16 G CA -0.243 44.863 45.100 0.009 0.000 0.697 16 G HN 0.481 8.667 8.290 0.050 0.134 0.495 17 K N -2.601 117.819 120.400 0.033 0.000 2.527 17 K HA 0.419 4.753 4.320 0.024 0.000 0.260 17 K C -2.346 174.283 176.600 0.047 0.000 0.937 17 K CA -1.782 54.525 56.287 0.033 0.000 0.826 17 K CB 3.190 35.708 32.500 0.029 0.000 1.359 17 K HN -0.616 7.558 8.250 0.046 0.103 0.434 18 V N 4.342 124.281 119.914 0.042 0.000 2.479 18 V HA -0.135 4.151 4.120 0.063 -0.128 0.281 18 V C 0.454 176.570 176.094 0.037 0.000 1.031 18 V CA 1.446 63.773 62.300 0.046 0.000 1.038 18 V CB -0.063 31.782 31.823 0.037 0.000 0.981 18 V HN 0.562 8.771 8.190 0.032 0.000 0.478 19 I N 4.448 125.044 120.570 0.044 0.000 3.939 19 I HA 0.332 4.519 4.170 0.028 0.000 0.313 19 I C -0.143 175.981 176.117 0.012 0.000 1.274 19 I CA -0.045 61.276 61.300 0.035 0.000 1.301 19 I CB 1.688 39.721 38.000 0.055 0.000 1.105 19 I HN 0.692 8.936 8.210 0.057 0.000 0.427 20 R N -0.083 120.417 120.500 0.001 0.000 2.739 20 R HA 0.174 4.477 4.340 -0.063 0.000 0.266 20 R C -2.717 173.543 176.300 -0.067 0.000 1.044 20 R CA -0.717 55.347 56.100 -0.059 0.000 0.885 20 R CB 3.407 33.638 30.300 -0.115 0.000 1.260 20 R HN -0.457 7.826 8.270 0.021 0.000 0.477 21 E N 2.081 122.217 120.200 -0.106 0.000 2.287 21 E HA 0.894 5.378 4.350 -0.073 -0.178 0.274 21 E C -1.356 175.163 176.600 -0.135 0.000 0.896 21 E CA -1.469 54.878 56.400 -0.089 0.000 0.788 21 E CB 2.636 32.313 29.700 -0.038 0.000 1.244 21 E HN 0.127 8.414 8.360 -0.121 0.000 0.408 22 I N 3.225 123.703 120.570 -0.155 0.000 2.354 22 I HA 0.448 4.505 4.170 -0.188 0.000 0.292 22 I C -1.886 174.159 176.117 -0.120 0.000 0.989 22 I CA -3.616 57.573 61.300 -0.185 0.000 1.188 22 I CB 2.251 40.092 38.000 -0.265 0.000 1.342 22 I HN 0.048 8.188 8.210 -0.117 0.000 0.457 23 P HA 0.093 4.499 4.420 -0.024 0.000 0.276 23 P C -1.309 175.955 177.300 -0.061 0.000 1.243 23 P CA -0.294 62.780 63.100 -0.043 0.000 0.768 23 P CB 0.192 31.898 31.700 0.010 0.000 0.856 24 L N 2.650 123.865 121.223 -0.013 0.000 2.187 24 L HA 0.244 4.569 4.340 -0.025 0.000 0.197 24 L C 1.040 177.956 176.870 0.076 0.000 1.090 24 L CA 0.713 55.563 54.840 0.017 0.000 0.781 24 L CB 0.646 42.720 42.059 0.025 0.000 0.956 24 L HN 0.399 8.629 8.230 -0.001 0.000 0.463 25 T N -0.448 114.138 114.554 0.053 0.000 2.866 25 T HA -0.580 3.797 4.350 0.044 0.000 0.293 25 T C 0.767 175.505 174.700 0.063 0.000 1.005 25 T CA 2.856 64.985 62.100 0.049 0.000 1.162 25 T CB -0.104 68.783 68.868 0.031 0.000 0.968 25 T HN -0.706 7.556 8.240 0.037 0.000 0.530 26 G N 7.434 116.267 108.800 0.055 0.000 2.284 26 G HA2 -0.506 3.468 3.960 0.023 0.000 0.247 26 G HA3 -0.506 3.479 3.960 0.042 0.000 0.247 26 G C -0.467 174.470 174.900 0.062 0.000 1.012 26 G CA 0.145 45.272 45.100 0.045 0.000 0.618 26 G HN 0.761 9.417 8.290 0.042 -0.340 0.521 27 H N 6.350 125.423 119.070 0.006 0.000 3.216 27 H HA 0.007 4.568 4.556 0.009 0.000 0.263 27 H C -0.796 174.537 175.328 0.008 0.000 1.601 27 H CA -0.609 55.445 56.048 0.011 0.000 1.509 27 H CB -1.262 28.513 29.762 0.023 0.000 1.759 27 H HN -0.099 8.077 8.280 0.190 0.218 0.533 28 K N 3.677 124.008 120.400 -0.115 0.000 2.107 28 K HA -0.074 4.235 4.320 -0.019 0.000 0.251 28 K C 0.130 176.647 176.600 -0.138 0.000 1.012 28 K CA -0.137 56.100 56.287 -0.082 0.000 0.920 28 K CB 0.611 33.071 32.500 -0.067 0.000 1.033 28 K HN -0.406 7.742 8.250 -0.135 0.022 0.478 29 G N -0.297 108.466 108.800 -0.062 0.000 2.615 29 G HA2 -0.260 3.684 3.960 -0.027 0.000 0.218 29 G HA3 -0.260 3.658 3.960 -0.069 0.000 0.218 29 G C -2.104 172.815 174.900 0.032 0.000 1.339 29 G CA -0.521 44.555 45.100 -0.039 0.000 0.884 29 G HN 0.199 8.461 8.290 -0.047 0.000 0.559 30 N N 1.995 120.732 118.700 0.061 0.000 2.319 30 N HA 0.379 5.388 4.740 0.171 -0.166 0.305 30 N C -1.625 173.993 175.510 0.180 0.000 1.103 30 N CA -0.963 52.167 53.050 0.133 0.000 0.815 30 N CB 2.452 41.003 38.487 0.106 0.000 1.288 30 N HN 0.084 8.483 8.380 0.032 0.000 0.493 31 E N 2.525 122.870 120.200 0.241 0.000 2.352 31 E HA 0.191 4.663 4.350 0.204 0.000 0.280 31 E C -2.487 174.254 176.600 0.235 0.000 0.930 31 E CA -0.833 55.721 56.400 0.257 0.000 0.765 31 E CB 3.470 33.392 29.700 0.370 0.000 1.219 31 E HN 0.403 8.823 8.360 0.244 0.086 0.434 32 Q N 3.431 123.363 119.800 0.219 0.000 2.397 32 Q HA 0.998 5.583 4.340 0.090 -0.191 0.275 32 Q C -0.767 175.400 176.000 0.279 0.000 1.090 32 Q CA -1.364 54.536 55.803 0.161 0.000 0.809 32 Q CB 3.604 32.388 28.738 0.077 0.000 1.362 32 Q HN 0.245 8.638 8.270 0.205 0.000 0.431 33 F N -0.863 119.114 119.950 0.046 0.000 2.615 33 F HA 0.414 4.966 4.527 0.042 0.000 0.312 33 F C -2.194 173.638 175.800 0.053 0.000 1.119 33 F CA -1.449 56.577 58.000 0.043 0.000 0.979 33 F CB 2.500 41.520 39.000 0.033 0.000 1.266 33 F HN 0.657 8.766 8.300 -0.318 0.000 0.444 34 T N 4.701 119.343 114.554 0.147 0.000 2.753 34 T HA 0.292 4.807 4.350 0.034 -0.145 0.297 34 T C -0.338 174.455 174.700 0.155 0.000 0.981 34 T CA 0.282 62.442 62.100 0.099 0.000 0.956 34 T CB 0.436 69.359 68.868 0.091 0.000 0.936 34 T HN 0.152 8.513 8.240 0.202 0.000 0.463 35 I N 8.681 129.335 120.570 0.140 0.000 2.294 35 I HA -0.027 4.250 4.170 0.177 0.000 0.295 35 I C -1.377 174.821 176.117 0.135 0.000 1.098 35 I CA 0.064 61.457 61.300 0.155 0.000 1.277 35 I CB -0.968 37.119 38.000 0.145 0.000 1.434 35 I HN 0.993 9.143 8.210 0.073 0.104 0.498 36 K N 7.683 128.149 120.400 0.110 0.000 2.213 36 K HA 0.175 4.560 4.320 0.108 0.000 0.270 36 K C -0.647 175.989 176.600 0.059 0.000 1.002 36 K CA -0.246 56.090 56.287 0.082 0.000 0.868 36 K CB 1.185 33.712 32.500 0.045 0.000 1.093 36 K HN 0.237 8.550 8.250 0.105 0.000 0.454 37 G N 5.267 114.092 108.800 0.042 0.000 2.472 37 G HA2 0.207 4.196 3.960 0.048 0.000 0.199 37 G HA3 0.207 4.195 3.960 0.046 0.000 0.199 37 G C -1.001 173.917 174.900 0.029 0.000 1.547 37 G CA 0.434 45.558 45.100 0.041 0.000 0.701 37 G HN 0.455 8.763 8.290 0.030 0.000 0.623 38 K N 1.056 121.465 120.400 0.016 0.000 2.400 38 K HA 0.378 4.715 4.320 0.028 0.000 0.249 38 K C 0.133 176.737 176.600 0.006 0.000 1.069 38 K CA -1.881 54.417 56.287 0.019 0.000 0.965 38 K CB 1.868 34.385 32.500 0.029 0.000 1.365 38 K HN -0.338 7.912 8.250 -0.001 0.000 0.539 39 G N -0.369 108.438 108.800 0.012 0.000 2.148 39 G HA2 -0.230 3.733 3.960 0.004 0.000 0.275 39 G HA3 -0.230 3.736 3.960 0.011 0.000 0.275 39 G C -0.301 174.603 174.900 0.005 0.000 0.979 39 G CA 1.637 46.742 45.100 0.008 0.000 1.154 39 G HN 0.184 8.485 8.290 0.018 0.000 0.377 40 A N 3.943 126.767 122.820 0.005 0.000 3.413 40 A HA -0.400 3.929 4.320 0.014 0.000 0.268 40 A C -0.281 177.339 177.584 0.060 0.000 1.128 40 A CA 0.997 53.052 52.037 0.030 0.000 1.062 40 A CB -0.619 18.404 19.000 0.037 0.000 1.121 40 A HN 0.361 8.510 8.150 -0.002 0.000 0.895 41 Q N -0.885 118.884 119.800 -0.051 0.000 2.337 41 Q HA 0.137 4.301 4.340 -0.535 -0.145 0.255 41 Q C -0.869 174.959 176.000 -0.287 0.000 0.997 41 Q CA -0.993 54.602 55.803 -0.346 0.000 0.925 41 Q CB -0.158 28.409 28.738 -0.285 0.000 1.212 41 Q HN -0.538 7.493 8.270 -0.033 0.219 0.436 42 Y N 0.744 120.707 120.300 -0.562 0.000 2.609 42 Y HA 0.922 5.556 4.550 -0.169 -0.186 0.342 42 Y C -2.029 173.819 175.900 -0.086 0.000 1.058 42 Y CA -3.138 54.820 58.100 -0.237 0.000 1.055 42 Y CB 3.184 41.572 38.460 -0.120 0.000 1.292 42 Y HN -0.134 7.974 8.280 -0.705 -0.250 0.476 43 N N -0.640 118.057 118.700 -0.004 0.000 2.519 43 N HA 0.196 4.824 4.740 -0.186 0.000 0.286 43 N C -1.948 173.532 175.510 -0.049 0.000 1.079 43 N CA 0.066 53.078 53.050 -0.063 0.000 0.878 43 N CB 3.330 41.819 38.487 0.004 0.000 1.375 43 N HN 0.423 8.762 8.380 0.122 0.114 0.514 44 L N 6.674 127.858 121.223 -0.065 0.000 2.363 44 L HA 0.308 4.723 4.340 -0.084 -0.126 0.286 44 L C -1.990 174.732 176.870 -0.246 0.000 1.106 44 L CA -0.287 54.500 54.840 -0.088 0.000 0.859 44 L CB 0.359 42.428 42.059 0.016 0.000 1.223 44 L HN 0.862 9.021 8.230 -0.118 0.000 0.446 45 M N 6.860 126.159 119.600 -0.501 0.000 2.367 45 M HA 0.503 4.886 4.480 -0.389 -0.135 0.339 45 M C -1.113 174.884 176.300 -0.505 0.000 1.177 45 M CA -2.067 52.853 55.300 -0.633 0.000 1.068 45 M CB 1.116 33.048 32.600 -1.113 0.000 1.602 45 M HN 0.741 8.657 8.290 -0.623 0.000 0.457 46 E N 2.268 122.327 120.200 -0.235 0.000 2.241 46 E HA 0.761 5.303 4.350 0.004 -0.190 0.263 46 E C -1.595 175.085 176.600 0.133 0.000 0.882 46 E CA -1.769 54.617 56.400 -0.023 0.000 0.769 46 E CB 4.053 33.756 29.700 0.004 0.000 1.185 46 E HN 0.781 9.008 8.360 -0.220 0.000 0.415 47 V N 7.941 127.985 119.914 0.217 0.000 2.318 47 V HA 0.387 4.876 4.120 0.274 -0.205 0.271 47 V C -1.850 174.417 176.094 0.289 0.000 1.030 47 V CA -0.900 61.548 62.300 0.247 0.000 0.844 47 V CB 0.902 32.792 31.823 0.112 0.000 1.015 47 V HN 0.905 9.122 8.190 0.222 0.106 0.460 48 D N 8.226 128.815 120.400 0.314 0.000 2.469 48 D HA 0.403 5.351 4.640 0.159 -0.213 0.251 48 D C 0.323 176.580 176.300 -0.073 0.000 1.173 48 D CA -1.256 52.833 54.000 0.148 0.000 0.882 48 D CB 1.701 42.624 40.800 0.205 0.000 1.129 48 D HN 0.456 9.088 8.370 0.437 0.000 0.549 49 G N 7.084 115.878 108.800 -0.011 0.000 2.368 49 G HA2 -0.478 3.459 3.960 -0.039 0.000 0.290 49 G HA3 -0.478 3.378 3.960 -0.173 0.000 0.290 49 G C -0.305 174.571 174.900 -0.040 0.000 1.098 49 G CA 0.284 45.340 45.100 -0.074 0.000 1.073 49 G HN 0.666 8.998 8.290 0.070 0.000 0.511 50 E N -5.528 114.713 120.200 0.069 0.000 2.971 50 E HA -0.547 4.032 4.350 0.124 -0.155 0.278 50 E C -1.992 174.645 176.600 0.061 0.000 1.009 50 E CA 1.255 57.699 56.400 0.074 0.000 0.862 50 E CB -1.302 28.417 29.700 0.032 0.000 1.436 50 E HN -0.109 8.341 8.360 0.150 0.000 0.434 51 R N -8.940 111.616 120.500 0.092 0.000 2.668 51 R HA 0.502 5.028 4.340 0.142 -0.101 0.272 51 R C -3.028 173.465 176.300 0.322 0.000 1.019 51 R CA -2.074 54.132 56.100 0.176 0.000 0.894 51 R CB 3.281 33.674 30.300 0.156 0.000 1.228 51 R HN -0.629 7.664 8.270 0.100 0.037 0.460 52 I N 0.843 121.584 120.570 0.286 0.000 2.646 52 I HA 1.035 5.570 4.170 0.260 -0.209 0.299 52 I C -2.474 173.696 176.117 0.089 0.000 1.036 52 I CA -2.836 58.589 61.300 0.209 0.000 1.074 52 I CB 4.219 42.295 38.000 0.127 0.000 1.258 52 I HN 0.728 9.076 8.210 0.229 0.000 0.430 53 R N 3.523 123.979 120.500 -0.075 0.000 2.752 53 R HA 0.510 4.728 4.340 -0.203 0.000 0.271 53 R C -2.182 173.969 176.300 -0.249 0.000 1.026 53 R CA -2.004 53.938 56.100 -0.263 0.000 0.901 53 R CB 3.798 33.716 30.300 -0.637 0.000 1.243 53 R HN 0.601 8.850 8.270 -0.035 0.000 0.463 54 I N 0.359 120.778 120.570 -0.252 0.000 2.363 54 I HA -0.018 4.016 4.170 -0.227 0.000 0.292 54 I C -0.110 175.869 176.117 -0.229 0.000 1.075 54 I CA 0.461 61.626 61.300 -0.225 0.000 1.333 54 I CB -0.460 37.425 38.000 -0.192 0.000 1.415 54 I HN 0.701 8.758 8.210 -0.255 0.000 0.502 55 K N 7.958 128.237 120.400 -0.202 0.000 2.228 55 K HA -0.203 4.007 4.320 -0.184 0.000 0.202 55 K C -0.185 176.346 176.600 -0.115 0.000 1.051 55 K CA 1.696 57.889 56.287 -0.156 0.000 0.960 55 K CB 0.886 33.320 32.500 -0.109 0.000 0.743 55 K HN 0.458 8.583 8.250 -0.208 0.000 0.458 56 E N -3.979 116.153 120.200 -0.115 0.000 2.552 56 E HA -0.014 4.275 4.350 -0.102 0.000 0.297 56 E C -2.945 173.557 176.600 -0.162 0.000 1.038 56 E CA 0.155 56.497 56.400 -0.096 0.000 0.856 56 E CB 2.440 32.126 29.700 -0.022 0.000 1.222 56 E HN -0.595 7.663 8.360 -0.137 0.020 0.422 57 D N 1.953 122.229 120.400 -0.207 0.000 2.648 57 D HA 0.145 4.341 4.640 -0.741 0.000 0.244 57 D C -1.482 174.688 176.300 -0.216 0.000 1.244 57 D CA -0.657 53.133 54.000 -0.349 0.000 0.772 57 D CB 3.632 44.316 40.800 -0.193 0.000 1.379 57 D HN 0.178 8.457 8.370 -0.152 0.000 0.428 58 N N -0.637 117.941 118.700 -0.203 0.000 3.298 58 N HA 0.090 4.811 4.740 -0.031 0.000 0.292 58 N C -0.824 174.764 175.510 0.130 0.000 1.271 58 N CA -1.298 51.744 53.050 -0.014 0.000 1.184 58 N CB -1.580 36.917 38.487 0.017 0.000 1.452 58 N HN 0.111 8.216 8.380 -0.458 0.000 0.534 59 S N 0.583 116.252 115.700 -0.052 0.000 2.526 59 S HA 0.400 4.830 4.470 -0.066 0.000 0.293 59 S C -1.785 172.753 174.600 -0.103 0.000 1.092 59 S CA -2.644 55.462 58.200 -0.156 0.000 0.980 59 S CB 2.162 65.092 63.200 -0.449 0.000 1.048 59 S HN -0.557 7.645 8.310 -0.091 0.054 0.483 60 P HA 0.130 4.524 4.420 -0.044 0.000 0.229 60 P C -0.631 176.628 177.300 -0.068 0.000 1.160 60 P CA 1.565 64.632 63.100 -0.054 0.000 0.777 60 P CB 0.460 32.139 31.700 -0.034 0.000 0.814 61 D N -2.526 117.817 120.400 -0.095 0.000 2.144 61 D HA -0.042 4.556 4.640 -0.070 0.000 0.207 61 D C 0.316 176.555 176.300 -0.102 0.000 0.970 61 D CA 1.604 55.549 54.000 -0.092 0.000 0.853 61 D CB 0.235 40.973 40.800 -0.104 0.000 1.007 61 D HN -0.102 8.154 8.370 -0.117 0.044 0.469 62 Q N -4.693 115.025 119.800 -0.136 0.000 2.480 62 Q HA -0.438 3.806 4.340 -0.160 0.000 0.265 62 Q C 0.902 176.828 176.000 -0.123 0.000 1.072 62 Q CA 0.848 56.571 55.803 -0.134 0.000 1.018 62 Q CB -2.600 26.074 28.738 -0.107 0.000 1.433 62 Q HN -0.137 8.032 8.270 -0.169 0.000 0.513 63 V N -1.450 118.392 119.914 -0.120 0.000 2.282 63 V HA -0.448 3.620 4.120 -0.086 0.000 0.249 63 V C 1.790 177.816 176.094 -0.113 0.000 1.057 63 V CA 3.895 66.134 62.300 -0.101 0.000 1.032 63 V CB -0.485 31.285 31.823 -0.089 0.000 0.645 63 V HN 0.047 8.135 8.190 -0.131 0.024 0.447 64 G N -3.133 105.587 108.800 -0.133 0.000 2.462 64 G HA2 -0.312 3.566 3.960 -0.136 0.000 0.220 64 G HA3 -0.312 3.557 3.960 -0.152 0.000 0.220 64 G C 0.810 175.614 174.900 -0.160 0.000 1.121 64 G CA 2.073 47.086 45.100 -0.144 0.000 0.758 64 G HN -0.013 8.192 8.290 -0.141 0.000 0.559 65 V N 1.749 121.570 119.914 -0.156 0.000 2.358 65 V HA -0.423 3.576 4.120 -0.200 0.000 0.246 65 V C 1.513 177.519 176.094 -0.147 0.000 1.047 65 V CA 2.668 64.870 62.300 -0.164 0.000 1.035 65 V CB -0.038 31.701 31.823 -0.141 0.000 0.658 65 V HN -0.596 7.383 8.190 -0.148 0.122 0.452 66 K N -2.288 118.043 120.400 -0.115 0.000 2.097 66 K HA -0.237 4.032 4.320 -0.085 0.000 0.205 66 K C 2.596 179.141 176.600 -0.091 0.000 1.050 66 K CA 2.121 58.354 56.287 -0.091 0.000 0.938 66 K CB -0.305 32.153 32.500 -0.071 0.000 0.718 66 K HN -0.614 7.493 8.250 -0.111 0.077 0.442 67 M N -3.662 115.877 119.600 -0.102 0.000 2.080 67 M HA -0.304 4.136 4.480 -0.066 0.000 0.260 67 M C 1.464 177.701 176.300 -0.104 0.000 1.068 67 M CA 1.379 56.625 55.300 -0.091 0.000 1.109 67 M CB 0.072 32.611 32.600 -0.101 0.000 1.342 67 M HN -0.200 7.942 8.290 -0.110 0.083 0.405 68 G N -3.621 105.070 108.800 -0.182 0.000 2.547 68 G HA2 -0.271 3.420 3.960 -0.448 0.000 0.271 68 G HA3 -0.271 3.547 3.960 -0.236 0.000 0.271 68 G C -1.453 173.290 174.900 -0.261 0.000 1.209 68 G CA -0.141 44.778 45.100 -0.301 0.000 0.959 68 G HN -0.462 7.712 8.290 -0.194 0.000 0.563 69 W N 2.016 123.303 121.300 -0.021 0.000 2.655 69 W HA -0.103 4.672 4.660 -0.014 -0.123 0.333 69 W C -0.139 176.371 176.519 -0.016 0.000 1.382 69 W CA -0.044 57.293 57.345 -0.014 0.000 1.398 69 W CB -0.396 29.060 29.460 -0.006 0.000 1.481 69 W HN -0.041 8.049 8.180 -0.150 0.000 0.526 70 K N 4.931 125.445 120.400 0.191 0.000 2.221 70 K HA 0.386 4.766 4.320 0.100 0.000 0.258 70 K C -0.900 175.767 176.600 0.111 0.000 0.944 70 K CA -1.439 54.912 56.287 0.107 0.000 0.823 70 K CB 1.973 34.493 32.500 0.034 0.000 1.113 70 K HN 0.187 8.541 8.250 0.172 0.000 0.431 71 S N 0.047 115.793 115.700 0.078 0.000 2.822 71 S HA 0.161 4.669 4.470 0.063 0.000 0.251 71 S C -0.486 174.137 174.600 0.039 0.000 0.946 71 S CA 0.248 58.485 58.200 0.063 0.000 1.377 71 S CB 1.704 64.943 63.200 0.065 0.000 1.230 71 S HN 0.243 8.778 8.310 0.064 -0.186 0.671 72 K N 2.162 122.581 120.400 0.032 0.000 2.259 72 K HA 0.393 4.726 4.320 0.023 0.000 0.249 72 K C -1.253 175.359 176.600 0.019 0.000 0.942 72 K CA -2.320 53.981 56.287 0.024 0.000 0.816 72 K CB 2.908 35.421 32.500 0.022 0.000 1.155 72 K HN -0.357 8.187 8.250 0.034 -0.273 0.428 73 A N 2.975 125.805 122.820 0.018 0.000 2.513 73 A HA -0.188 4.265 4.320 0.018 -0.122 0.274 73 A C 0.635 178.230 177.584 0.018 0.000 1.115 73 A CA 1.407 53.454 52.037 0.018 0.000 0.792 73 A CB -1.191 17.820 19.000 0.018 0.000 1.053 73 A HN 0.551 8.712 8.150 0.018 0.000 0.515 74 G N 4.668 113.478 108.800 0.018 0.000 2.480 74 G HA2 -0.239 3.736 3.960 0.025 0.000 0.193 74 G HA3 -0.239 3.732 3.960 0.018 0.000 0.193 74 G C -0.759 174.145 174.900 0.007 0.000 1.004 74 G CA -0.341 44.769 45.100 0.018 0.000 0.696 74 G HN 0.387 8.687 8.290 0.016 0.000 0.478 75 D N 2.352 122.752 120.400 -0.000 0.000 2.362 75 D HA 0.083 4.713 4.640 -0.017 0.000 0.242 75 D C -1.081 175.186 176.300 -0.054 0.000 1.132 75 D CA 1.158 55.148 54.000 -0.017 0.000 0.907 75 D CB 1.251 42.050 40.800 -0.002 0.000 1.195 75 D HN -0.089 8.285 8.370 0.007 0.000 0.429 76 T N -5.331 109.166 114.554 -0.095 0.000 2.883 76 T HA 0.680 5.036 4.350 -0.221 -0.139 0.301 76 T C -1.516 173.058 174.700 -0.211 0.000 1.158 76 T CA -1.747 60.230 62.100 -0.204 0.000 1.007 76 T CB 3.725 72.424 68.868 -0.282 0.000 1.186 76 T HN -0.041 8.154 8.240 -0.075 0.000 0.499 77 I N 2.061 122.456 120.570 -0.292 0.000 2.468 77 I HA 0.344 4.404 4.170 -0.183 0.000 0.285 77 I C -2.442 173.506 176.117 -0.282 0.000 1.039 77 I CA -1.707 59.456 61.300 -0.228 0.000 1.074 77 I CB 2.048 39.953 38.000 -0.157 0.000 1.228 77 I HN 0.733 8.588 8.210 -0.395 0.118 0.436 78 V N 7.061 126.853 119.914 -0.204 0.000 2.407 78 V HA 0.461 4.659 4.120 -0.130 -0.156 0.291 78 V C -0.465 175.580 176.094 -0.080 0.000 1.018 78 V CA -0.648 61.576 62.300 -0.127 0.000 0.842 78 V CB 1.911 33.704 31.823 -0.050 0.000 0.996 78 V HN 0.252 8.342 8.190 -0.166 0.000 0.426 79 C N 7.739 127.002 119.300 -0.061 0.000 2.492 79 C HA 0.282 4.655 4.460 -0.145 0.000 0.284 79 C C 0.370 175.323 174.990 -0.062 0.000 1.082 79 C CA -0.989 57.957 59.018 -0.121 0.000 1.555 79 C CB 0.045 27.657 27.740 -0.213 0.000 1.798 79 C HN 0.884 9.098 8.230 -0.025 0.000 0.413 80 L N 3.370 124.573 121.223 -0.034 0.000 2.083 80 L HA -0.202 4.168 4.340 0.050 0.000 0.209 80 L C -0.157 176.716 176.870 0.005 0.000 1.083 80 L CA 4.892 59.739 54.840 0.011 0.000 0.752 80 L CB -2.080 39.988 42.059 0.015 0.000 0.899 80 L HN 0.752 8.955 8.230 -0.045 0.000 0.433 81 P HA -0.171 4.272 4.420 0.038 0.000 0.221 81 P C -0.051 177.365 177.300 0.194 0.000 1.145 81 P CA 2.277 65.382 63.100 0.009 0.000 0.795 81 P CB -0.404 31.241 31.700 -0.092 0.000 0.775 82 H N -6.815 112.253 119.070 -0.004 0.000 2.755 82 H HA 0.273 4.836 4.556 0.011 0.000 0.273 82 H C -1.263 174.081 175.328 0.027 0.000 1.055 82 H CA -1.343 54.707 56.048 0.005 0.000 1.191 82 H CB 1.201 30.950 29.762 -0.021 0.000 1.536 82 H HN -0.723 7.391 8.280 -0.014 0.158 0.529 83 K N -3.660 116.822 120.400 0.137 0.000 3.069 83 K HA -0.409 3.967 4.320 0.093 0.000 0.267 83 K C -1.768 174.908 176.600 0.128 0.000 1.082 83 K CA 0.889 57.241 56.287 0.108 0.000 0.782 83 K CB -2.471 30.080 32.500 0.086 0.000 1.230 83 K HN -0.015 8.074 8.250 0.108 0.225 0.488 84 V N -1.349 118.645 119.914 0.133 0.000 2.350 84 V HA 0.353 4.720 4.120 0.145 -0.160 0.276 84 V C -1.467 174.721 176.094 0.156 0.000 1.028 84 V CA -0.854 61.526 62.300 0.134 0.000 0.860 84 V CB 1.215 33.101 31.823 0.106 0.000 0.990 84 V HN -0.343 7.893 8.190 0.118 0.025 0.453 85 F N 9.943 129.910 119.950 0.029 0.000 2.449 85 F HA 0.602 5.250 4.527 0.009 -0.115 0.342 85 F C -2.241 173.576 175.800 0.028 0.000 1.127 85 F CA -2.117 55.895 58.000 0.019 0.000 0.975 85 F CB 3.706 42.715 39.000 0.015 0.000 1.146 85 F HN 0.917 9.377 8.300 0.266 0.000 0.444 86 V N 8.132 127.794 119.914 -0.420 0.000 2.540 86 V HA 0.899 5.249 4.120 -0.041 -0.254 0.302 86 V C -1.744 174.126 176.094 -0.373 0.000 1.035 86 V CA -1.734 60.428 62.300 -0.230 0.000 0.873 86 V CB 3.208 34.966 31.823 -0.109 0.000 0.992 86 V HN 0.862 8.658 8.190 -0.657 0.000 0.428 87 E N 4.834 124.958 120.200 -0.128 0.000 2.293 87 E HA 0.809 5.222 4.350 -0.142 -0.149 0.270 87 E C -1.230 175.367 176.600 -0.005 0.000 0.879 87 E CA -2.490 53.870 56.400 -0.068 0.000 0.756 87 E CB 3.958 33.703 29.700 0.076 0.000 1.208 87 E HN 0.350 8.703 8.360 -0.011 0.000 0.428 88 I N 2.841 123.408 120.570 -0.006 0.000 2.321 88 I HA 0.550 4.915 4.170 0.012 -0.188 0.291 88 I C -0.977 175.152 176.117 0.020 0.000 0.998 88 I CA -0.671 60.635 61.300 0.009 0.000 1.227 88 I CB 0.790 38.795 38.000 0.008 0.000 1.368 88 I HN 0.630 8.828 8.210 -0.019 0.000 0.466 89 K N 6.204 126.617 120.400 0.022 0.000 2.328 89 K HA 0.587 4.922 4.320 0.024 0.000 0.246 89 K C -1.543 175.068 176.600 0.018 0.000 0.955 89 K CA -1.867 54.434 56.287 0.023 0.000 0.817 89 K CB 3.296 35.813 32.500 0.029 0.000 1.208 89 K HN 0.539 8.801 8.250 0.020 0.000 0.432 90 S N 0.403 116.113 115.700 0.017 0.000 2.610 90 S HA 0.403 4.996 4.470 0.015 -0.115 0.273 90 S C 1.730 176.338 174.600 0.013 0.000 1.274 90 S CA -1.493 56.715 58.200 0.015 0.000 1.023 90 S CB 1.599 64.808 63.200 0.014 0.000 0.962 90 S HN 0.391 8.899 8.310 0.019 -0.187 0.523 91 T N 5.069 119.630 114.554 0.012 0.000 2.904 91 T HA -0.148 4.208 4.350 0.010 0.000 0.267 91 T C 1.112 175.818 174.700 0.010 0.000 1.059 91 T CA 2.039 64.145 62.100 0.011 0.000 1.137 91 T CB -0.015 68.859 68.868 0.010 0.000 0.879 91 T HN 1.007 9.254 8.240 0.012 0.000 0.467 92 Q N 1.476 121.282 119.800 0.010 0.000 2.641 92 Q HA -0.021 4.324 4.340 0.008 0.000 0.225 92 Q C -0.352 175.654 176.000 0.009 0.000 1.309 92 Q CA -0.195 55.613 55.803 0.009 0.000 0.935 92 Q CB -1.284 27.460 28.738 0.009 0.000 1.557 92 Q HN -0.671 7.584 8.270 0.011 0.022 0.563 93 K N -1.751 118.655 120.400 0.009 0.000 3.048 93 K HA -0.430 3.895 4.320 0.009 0.000 0.274 93 K C -0.821 175.786 176.600 0.010 0.000 1.098 93 K CA 0.616 56.909 56.287 0.009 0.000 0.807 93 K CB -2.437 30.068 32.500 0.008 0.000 1.217 93 K HN 0.115 8.333 8.250 0.009 0.037 0.477 94 D N 0.473 120.880 120.400 0.012 0.000 2.482 94 D HA -0.095 4.553 4.640 0.014 0.000 0.244 94 D C -0.490 175.819 176.300 0.016 0.000 1.242 94 D CA 0.678 54.686 54.000 0.014 0.000 1.097 94 D CB -0.100 40.710 40.800 0.016 0.000 1.109 94 D HN -0.316 8.017 8.370 0.012 0.044 0.510 95 S N 5.415 121.124 115.700 0.014 0.000 2.700 95 S HA 0.015 4.493 4.470 0.014 0.000 0.321 95 S C -0.593 174.017 174.600 0.017 0.000 1.161 95 S CA 0.456 58.664 58.200 0.014 0.000 1.078 95 S CB -0.155 63.052 63.200 0.011 0.000 1.302 95 S HN -0.198 8.107 8.310 0.013 0.013 0.540 96 K N 5.256 125.668 120.400 0.020 0.000 2.106 96 K HA 0.141 4.475 4.320 0.023 0.000 0.246 96 K C -1.258 175.354 176.600 0.020 0.000 0.987 96 K CA -0.834 55.468 56.287 0.024 0.000 0.904 96 K CB 1.112 33.633 32.500 0.034 0.000 1.071 96 K HN -0.376 7.887 8.250 0.021 0.000 0.453 97 D N 2.745 123.156 120.400 0.019 0.000 2.346 97 D HA 0.053 4.699 4.640 0.010 0.000 0.260 97 D C -1.493 174.813 176.300 0.011 0.000 1.252 97 D CA -0.748 53.259 54.000 0.012 0.000 0.895 97 D CB 0.068 40.873 40.800 0.008 0.000 1.097 97 D HN -0.015 8.369 8.370 0.022 0.000 0.489 98 P HA -0.016 4.411 4.420 0.012 0.000 0.247 98 P C -1.589 175.711 177.300 -0.001 0.000 1.756 98 P CA -0.671 62.433 63.100 0.007 0.000 1.117 98 P CB -0.268 31.437 31.700 0.008 0.000 1.869 99 D N 3.408 123.803 120.400 -0.008 0.000 2.342 99 D HA -0.050 4.581 4.640 -0.015 0.000 0.260 99 D C 0.122 176.413 176.300 -0.016 0.000 1.278 99 D CA 0.481 54.470 54.000 -0.018 0.000 0.910 99 D CB 0.147 40.925 40.800 -0.035 0.000 1.079 99 D HN -0.197 8.169 8.370 -0.007 0.000 0.496 100 T N 4.364 118.912 114.554 -0.011 0.000 3.144 100 T HA 0.105 4.452 4.350 -0.005 0.000 0.249 100 T C 0.010 174.704 174.700 -0.009 0.000 1.089 100 T CA -0.576 61.520 62.100 -0.007 0.000 0.989 100 T CB 0.404 69.270 68.868 -0.003 0.000 0.992 100 T HN 0.031 8.265 8.240 -0.010 0.000 0.540 101 D N 4.901 125.292 120.400 -0.015 0.000 2.489 101 D HA -0.001 4.632 4.640 -0.011 0.000 0.237 101 D C -0.092 176.197 176.300 -0.017 0.000 1.212 101 D CA 0.978 54.968 54.000 -0.016 0.000 1.058 101 D CB -0.705 40.083 40.800 -0.020 0.000 1.098 101 D HN -0.518 7.924 8.370 -0.019 -0.084 0.509 102 L N -2.763 118.455 121.223 -0.010 0.000 2.492 102 L HA 0.550 4.961 4.340 -0.011 -0.078 0.263 102 L C -0.303 176.567 176.870 -0.001 0.000 1.062 102 L CA -2.492 52.345 54.840 -0.006 0.000 0.817 102 L CB 1.431 43.490 42.059 0.001 0.000 1.441 102 L HN -0.404 7.800 8.230 -0.006 0.022 0.493 103 I N 1.060 121.633 120.570 0.005 0.000 2.396 103 I HA 0.097 4.271 4.170 0.007 0.000 0.292 103 I C 0.171 176.296 176.117 0.014 0.000 0.999 103 I CA -1.406 59.900 61.300 0.010 0.000 1.310 103 I CB -0.217 37.792 38.000 0.016 0.000 1.404 103 I HN -0.148 8.067 8.210 0.007 0.000 0.496 104 V N 1.540 121.462 119.914 0.014 0.000 3.178 104 V HA 0.119 4.246 4.120 0.012 0.000 0.306 104 V C -1.175 174.931 176.094 0.020 0.000 1.107 104 V CA -2.144 60.165 62.300 0.015 0.000 1.195 104 V CB -0.434 31.398 31.823 0.015 0.000 0.993 104 V HN 0.009 8.206 8.190 0.012 0.000 0.493 105 P HA -0.041 4.392 4.420 0.022 0.000 0.258 105 P C -1.436 175.883 177.300 0.032 0.000 1.187 105 P CA 0.907 64.020 63.100 0.022 0.000 0.767 105 P CB -0.121 31.588 31.700 0.015 0.000 0.770 106 N N 2.498 121.221 118.700 0.038 0.000 2.458 106 N HA -0.010 4.766 4.740 0.060 0.000 0.270 106 N C -0.344 175.204 175.510 0.063 0.000 1.102 106 N CA -0.114 52.969 53.050 0.056 0.000 0.967 106 N CB 0.801 39.324 38.487 0.059 0.000 1.078 106 N HN -0.021 8.380 8.380 0.034 0.000 0.471 107 L N 2.945 124.223 121.223 0.092 0.000 2.397 107 L HA 0.033 4.421 4.340 0.080 0.000 0.271 107 L C 0.568 177.510 176.870 0.121 0.000 1.148 107 L CA -0.101 54.806 54.840 0.113 0.000 0.825 107 L CB 0.649 42.796 42.059 0.147 0.000 1.117 107 L HN 0.220 8.511 8.230 0.101 0.000 0.456 108 E N 3.909 124.170 120.200 0.101 0.000 1.865 108 E HA -0.081 4.178 4.350 -0.152 0.000 0.269 108 E C -0.395 176.229 176.600 0.041 0.000 1.177 108 E CA -1.109 55.293 56.400 0.003 0.000 0.932 108 E CB -1.663 28.055 29.700 0.030 0.000 1.066 108 E HN 0.412 8.840 8.360 0.114 0.000 0.405 109 H N 3.334 122.442 119.070 0.063 0.000 3.460 109 H HA 0.052 4.570 4.556 -0.063 0.000 0.238 109 H C -0.625 174.701 175.328 -0.003 0.000 1.752 109 H CA -0.216 55.826 56.048 -0.011 0.000 1.503 109 H CB -2.414 27.344 29.762 -0.007 0.000 1.830 109 H HN 0.257 8.234 8.280 -0.505 0.000 0.614 110 H N 1.624 120.552 119.070 -0.237 0.000 3.433 110 H HA -0.090 4.323 4.556 -0.239 0.000 0.251 110 H C -1.731 173.474 175.328 -0.205 0.000 1.012 110 H CA 0.616 56.515 56.048 -0.248 0.000 0.931 110 H CB 0.779 30.388 29.762 -0.254 0.000 3.015 110 H HN 0.458 8.575 8.280 -0.174 0.058 0.709 111 H N 0.469 119.520 119.070 -0.033 0.000 3.215 111 H HA -0.004 4.532 4.556 -0.033 0.000 0.253 111 H C -0.902 174.433 175.328 0.012 0.000 1.102 111 H CA 1.050 57.083 56.048 -0.025 0.000 1.482 111 H CB -1.127 28.634 29.762 -0.002 0.000 1.542 111 H HN -0.162 7.756 8.280 -0.602 0.000 0.498 112 H N 4.820 123.857 119.070 -0.054 0.000 1.816 112 H HA -0.051 4.534 4.556 0.048 0.000 0.117 112 H C -1.411 173.959 175.328 0.069 0.000 0.917 112 H CA 0.535 56.575 56.048 -0.013 0.000 0.429 112 H CB 1.712 31.439 29.762 -0.060 0.000 0.328 112 H HN 0.718 9.016 8.280 0.031 0.000 0.225 113 H N -2.477 116.623 119.070 0.051 0.000 2.935 113 H HA 0.094 4.713 4.556 0.106 0.000 0.297 113 H C -2.168 173.256 175.328 0.161 0.000 1.423 113 H CA -0.578 55.528 56.048 0.097 0.000 1.161 113 H CB 0.470 30.305 29.762 0.123 0.000 1.841 113 H HN -0.491 7.651 8.280 -0.231 0.000 0.506 114 H N 0.000 119.176 119.070 0.176 0.000 2.539 114 H HA 0.000 4.617 4.556 0.101 0.000 0.296 114 H CA 0.000 56.135 56.048 0.144 0.000 1.023 114 H CB 0.000 29.844 29.762 0.136 0.000 1.292 114 H HN 0.000 8.540 8.280 0.434 0.000 0.496