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 2kdc_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANNTTGFTRI IKAAGYSWKG LRAAWINEAA FRQEGVAVLL AVVIACWLDV DATA SEQUENCE DAITRVLLIS SVMLVMIVEI LNSAIEAVVD RIGSEYHELS GRAKDMGSAA DATA SEQUENCE VLIAIIVAVI TWCILLWSHF G 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 A HA 0.000 4.305 4.320 -0.026 0.000 0.244 1 A C 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 N N 2.094 120.771 118.700 -0.039 0.000 2.416 2 N HA -0.054 4.650 4.740 -0.061 0.000 0.271 2 N C 0.696 176.208 175.510 0.003 0.000 1.245 2 N CA -0.404 52.617 53.050 -0.048 0.000 0.940 2 N CB -0.086 38.343 38.487 -0.097 0.000 1.175 2 N HN 0.243 8.597 8.380 -0.043 0.000 0.483 3 N N 4.839 123.555 118.700 0.028 0.000 2.635 3 N HA -0.203 4.557 4.740 0.033 0.000 0.191 3 N C -1.018 174.538 175.510 0.078 0.000 1.155 3 N CA 0.923 54.002 53.050 0.048 0.000 0.927 3 N CB 0.338 38.856 38.487 0.051 0.000 0.976 3 N HN 0.261 8.654 8.380 0.022 0.000 0.448 4 T N -3.314 111.310 114.554 0.117 0.000 3.032 4 T HA -0.211 4.311 4.350 0.286 0.000 0.453 4 T C -0.664 174.136 174.700 0.167 0.000 0.774 4 T CA 0.667 62.875 62.100 0.179 0.000 2.352 4 T CB -0.079 68.852 68.868 0.105 0.000 1.663 4 T HN -0.180 8.008 8.240 0.090 0.106 0.599 5 T N -2.243 112.450 114.554 0.231 0.000 2.942 5 T HA -0.067 4.320 4.350 0.061 0.000 0.265 5 T C 0.687 175.374 174.700 -0.021 0.000 1.062 5 T CA 1.503 63.652 62.100 0.082 0.000 1.139 5 T CB 0.578 69.486 68.868 0.067 0.000 0.883 5 T HN -0.058 8.441 8.240 0.432 0.000 0.468 6 G N -1.081 107.682 108.800 -0.062 0.000 4.719 6 G HA2 -0.060 3.871 3.960 -0.049 0.000 0.220 6 G HA3 -0.060 3.786 3.960 -0.191 0.000 0.220 6 G C -0.140 174.654 174.900 -0.176 0.000 0.663 6 G CA -0.004 45.017 45.100 -0.132 0.000 0.969 6 G HN -0.457 7.869 8.290 0.060 0.000 0.716 7 F N 0.934 120.882 119.950 -0.003 0.000 2.293 7 F HA -0.195 4.331 4.527 -0.002 0.000 0.300 7 F C 0.733 176.533 175.800 -0.001 0.000 1.086 7 F CA 3.161 61.160 58.000 -0.001 0.000 1.375 7 F CB -0.648 38.353 39.000 0.001 0.000 1.045 7 F HN 0.001 8.431 8.300 0.217 0.000 0.516 8 T N 1.009 115.661 114.554 0.164 0.000 2.777 8 T HA -0.273 4.138 4.350 0.103 0.000 0.266 8 T C 2.170 176.897 174.700 0.046 0.000 1.040 8 T CA 4.496 66.653 62.100 0.094 0.000 1.141 8 T CB -0.753 68.158 68.868 0.073 0.000 0.868 8 T HN 0.102 8.420 8.240 0.173 0.025 0.444 9 R N 1.070 121.577 120.500 0.011 0.000 2.105 9 R HA -0.255 4.072 4.340 -0.021 0.000 0.239 9 R C 2.636 178.917 176.300 -0.032 0.000 1.135 9 R CA 3.125 59.210 56.100 -0.025 0.000 0.967 9 R CB -0.529 29.738 30.300 -0.054 0.000 0.861 9 R HN -0.657 7.531 8.270 0.008 0.086 0.442 10 I N -0.435 120.124 120.570 -0.019 0.000 2.179 10 I HA -0.492 3.661 4.170 -0.029 0.000 0.242 10 I C 1.968 178.101 176.117 0.026 0.000 1.088 10 I CA 3.686 64.983 61.300 -0.005 0.000 1.357 10 I CB -0.384 37.624 38.000 0.012 0.000 1.051 10 I HN -0.787 7.316 8.210 -0.019 0.096 0.409 11 I N -0.216 120.386 120.570 0.053 0.000 2.202 11 I HA -0.607 3.602 4.170 0.066 0.000 0.242 11 I C 2.124 178.268 176.117 0.045 0.000 1.091 11 I CA 4.120 65.456 61.300 0.059 0.000 1.368 11 I CB -0.350 37.691 38.000 0.069 0.000 1.058 11 I HN -0.577 7.674 8.210 0.068 0.000 0.410 12 K N -1.394 119.023 120.400 0.028 0.000 2.097 12 K HA -0.317 4.026 4.320 0.038 0.000 0.205 12 K C 2.384 178.962 176.600 -0.037 0.000 1.050 12 K CA 3.072 59.369 56.287 0.016 0.000 0.938 12 K CB -0.146 32.363 32.500 0.015 0.000 0.718 12 K HN 0.254 8.413 8.250 0.029 0.109 0.442 13 A N -1.435 121.335 122.820 -0.084 0.000 1.902 13 A HA -0.155 3.949 4.320 -0.359 0.000 0.217 13 A C 2.233 179.686 177.584 -0.218 0.000 1.181 13 A CA 2.691 54.590 52.037 -0.230 0.000 0.623 13 A CB -0.889 18.012 19.000 -0.165 0.000 0.818 13 A HN 0.391 8.299 8.150 -0.048 0.213 0.443 14 A N -2.471 120.374 122.820 0.041 0.000 2.167 14 A HA -0.019 4.543 4.320 0.403 0.000 0.214 14 A C 1.078 178.856 177.584 0.323 0.000 1.151 14 A CA 1.767 53.944 52.037 0.233 0.000 0.735 14 A CB -0.268 18.818 19.000 0.143 0.000 0.802 14 A HN -0.186 7.973 8.150 0.027 0.008 0.467 15 G N -3.990 104.936 108.800 0.210 0.000 2.744 15 G HA2 -0.052 4.025 3.960 0.194 0.000 0.211 15 G HA3 -0.052 3.989 3.960 0.135 0.000 0.211 15 G C -0.372 174.713 174.900 0.308 0.000 1.146 15 G CA -0.630 44.595 45.100 0.208 0.000 0.787 15 G HN -0.822 7.336 8.290 0.103 0.194 0.534 16 Y N -1.374 118.969 120.300 0.071 0.000 3.152 16 Y HA -0.507 4.110 4.550 0.112 0.000 0.212 16 Y C 0.708 176.689 175.900 0.134 0.000 1.198 16 Y CA 0.479 58.640 58.100 0.102 0.000 1.220 16 Y CB -3.057 35.451 38.460 0.080 0.000 1.326 16 Y HN -0.512 7.660 8.280 0.078 0.155 0.562 17 S N -0.889 114.929 115.700 0.196 0.000 2.420 17 S HA -0.421 4.129 4.470 0.134 0.000 0.237 17 S C 1.637 176.338 174.600 0.168 0.000 1.023 17 S CA 3.394 61.684 58.200 0.150 0.000 0.991 17 S CB -0.130 63.129 63.200 0.098 0.000 0.792 17 S HN -0.220 8.161 8.310 0.140 0.013 0.488 18 W N 1.854 123.176 121.300 0.037 0.000 2.325 18 W HA -0.326 4.346 4.660 0.020 0.000 0.299 18 W C 0.624 177.176 176.519 0.055 0.000 1.215 18 W CA 2.263 59.626 57.345 0.030 0.000 1.244 18 W CB -0.389 29.073 29.460 0.003 0.000 1.140 18 W HN -0.264 8.085 8.180 0.338 0.035 0.523 19 K N -1.556 119.044 120.400 0.333 0.000 2.103 19 K HA -0.390 4.101 4.320 0.283 0.000 0.207 19 K C 2.056 178.707 176.600 0.084 0.000 1.048 19 K CA 3.254 59.678 56.287 0.229 0.000 0.930 19 K CB -0.416 32.217 32.500 0.221 0.000 0.716 19 K HN -0.075 8.290 8.250 0.391 0.120 0.444 20 G N -2.181 106.655 108.800 0.059 0.000 2.442 20 G HA2 -0.228 3.755 3.960 0.039 0.000 0.219 20 G HA3 -0.228 3.746 3.960 0.024 0.000 0.219 20 G C 1.540 176.423 174.900 -0.027 0.000 1.141 20 G CA 1.980 47.093 45.100 0.023 0.000 0.763 20 G HN 0.013 8.235 8.290 0.096 0.126 0.554 21 L N 0.182 121.328 121.223 -0.129 0.000 2.156 21 L HA -0.164 4.116 4.340 -0.099 0.000 0.208 21 L C 2.184 178.977 176.870 -0.129 0.000 1.095 21 L CA 1.972 56.696 54.840 -0.193 0.000 0.770 21 L CB -0.992 40.791 42.059 -0.459 0.000 0.914 21 L HN -0.634 7.379 8.230 -0.163 0.119 0.439 22 R N -1.186 119.234 120.500 -0.132 0.000 2.066 22 R HA -0.299 3.992 4.340 -0.082 0.000 0.232 22 R C 2.772 179.119 176.300 0.078 0.000 1.131 22 R CA 3.299 59.382 56.100 -0.028 0.000 0.955 22 R CB -0.230 30.100 30.300 0.051 0.000 0.851 22 R HN -0.568 7.486 8.270 -0.156 0.122 0.432 23 A N -1.148 121.716 122.820 0.074 0.000 1.968 23 A HA -0.088 4.298 4.320 0.110 0.000 0.217 23 A C 1.527 179.180 177.584 0.115 0.000 1.169 23 A CA 2.490 54.584 52.037 0.095 0.000 0.638 23 A CB -0.793 18.247 19.000 0.067 0.000 0.812 23 A HN -0.093 8.086 8.150 0.049 0.000 0.446 24 A N -1.324 121.554 122.820 0.096 0.000 1.986 24 A HA -0.286 4.230 4.320 0.056 -0.162 0.220 24 A C 1.308 178.976 177.584 0.140 0.000 1.171 24 A CA 2.567 54.657 52.037 0.089 0.000 0.640 24 A CB -0.895 18.141 19.000 0.060 0.000 0.811 24 A HN -0.190 7.907 8.150 0.065 0.092 0.451 25 W N -1.155 120.128 121.300 -0.028 0.000 2.298 25 W HA -0.416 4.232 4.660 -0.021 0.000 0.328 25 W C 1.170 177.692 176.519 0.004 0.000 1.259 25 W CA 3.311 60.647 57.345 -0.016 0.000 1.251 25 W CB 0.320 29.771 29.460 -0.015 0.000 1.161 25 W HN -0.644 7.615 8.180 0.350 0.131 0.466 26 I N -8.651 112.015 120.570 0.160 0.000 3.783 26 I HA -0.083 4.068 4.170 -0.031 0.000 0.310 26 I C 0.792 176.929 176.117 0.033 0.000 1.274 26 I CA 0.964 62.297 61.300 0.054 0.000 1.294 26 I CB 0.057 38.123 38.000 0.110 0.000 1.051 26 I HN -0.894 7.480 8.210 0.272 0.000 0.435 27 N N 0.983 119.712 118.700 0.049 0.000 2.546 27 N HA 0.124 4.877 4.740 0.021 0.000 0.286 27 N C -1.164 174.354 175.510 0.014 0.000 1.259 27 N CA -0.870 52.198 53.050 0.031 0.000 0.939 27 N CB -0.300 38.212 38.487 0.041 0.000 1.243 27 N HN 0.195 8.391 8.380 0.084 0.235 0.511 28 E N 0.046 120.242 120.200 -0.006 0.000 2.001 28 E HA -0.143 4.198 4.350 -0.015 0.000 0.272 28 E C -0.779 175.794 176.600 -0.045 0.000 1.061 28 E CA 1.276 57.666 56.400 -0.017 0.000 1.976 28 E CB -0.311 29.387 29.700 -0.004 0.000 3.203 28 E HN -0.274 7.998 8.360 -0.017 0.078 1.063 29 A N 0.347 123.108 122.820 -0.097 0.000 2.235 29 A HA 0.136 4.382 4.320 -0.123 0.000 0.208 29 A C 0.913 178.319 177.584 -0.298 0.000 1.172 29 A CA 1.151 53.066 52.037 -0.204 0.000 0.786 29 A CB -0.526 18.280 19.000 -0.322 0.000 0.804 29 A HN 0.478 8.480 8.150 -0.070 0.107 0.479 30 A N -0.119 122.582 122.820 -0.199 0.000 2.009 30 A HA -0.315 3.881 4.320 -0.301 -0.056 0.222 30 A C 1.110 178.638 177.584 -0.094 0.000 1.175 30 A CA 2.941 54.874 52.037 -0.172 0.000 0.651 30 A CB -0.787 18.187 19.000 -0.043 0.000 0.815 30 A HN 0.250 8.231 8.150 -0.124 0.095 0.459 31 F N -2.487 117.350 119.950 -0.189 0.000 2.220 31 F HA -0.168 4.284 4.527 -0.125 0.000 0.290 31 F C 1.427 177.128 175.800 -0.165 0.000 1.080 31 F CA 2.352 60.265 58.000 -0.145 0.000 1.318 31 F CB 0.684 39.621 39.000 -0.105 0.000 1.063 31 F HN -0.800 7.515 8.300 0.090 0.039 0.498 32 R N -1.495 118.950 120.500 -0.090 0.000 2.189 32 R HA -0.368 3.878 4.340 -0.156 0.000 0.223 32 R C 1.889 178.012 176.300 -0.294 0.000 1.092 32 R CA 2.799 58.797 56.100 -0.170 0.000 0.989 32 R CB -0.480 29.759 30.300 -0.103 0.000 0.876 32 R HN -0.069 8.149 8.270 0.007 0.056 0.457 33 Q N 0.140 119.675 119.800 -0.442 0.000 2.002 33 Q HA -0.323 3.610 4.340 -0.679 0.000 0.204 33 Q C 1.524 177.341 176.000 -0.305 0.000 0.988 33 Q CA 3.592 59.045 55.803 -0.584 0.000 0.843 33 Q CB -0.457 27.747 28.738 -0.890 0.000 0.908 33 Q HN 0.737 8.611 8.270 -0.421 0.144 0.420 34 E N -1.437 118.588 120.200 -0.293 0.000 2.284 34 E HA -0.303 3.962 4.350 -0.141 0.000 0.200 34 E C 2.188 178.673 176.600 -0.191 0.000 1.008 34 E CA 2.304 58.572 56.400 -0.220 0.000 0.829 34 E CB -0.382 29.148 29.700 -0.284 0.000 0.744 34 E HN -0.095 8.064 8.360 -0.336 0.000 0.491 35 G N -1.539 107.130 108.800 -0.217 0.000 2.570 35 G HA2 -0.053 3.830 3.960 -0.128 0.000 0.209 35 G HA3 -0.053 3.809 3.960 -0.162 0.000 0.209 35 G C 0.858 175.711 174.900 -0.078 0.000 1.168 35 G CA 0.758 45.770 45.100 -0.147 0.000 0.831 35 G HN -0.858 7.084 8.290 -0.270 0.186 0.564 36 V N 3.397 123.262 119.914 -0.081 0.000 2.278 36 V HA -0.635 3.485 4.120 -0.001 0.000 0.251 36 V C 1.700 177.815 176.094 0.034 0.000 1.062 36 V CA 4.192 66.483 62.300 -0.014 0.000 1.038 36 V CB -0.101 31.716 31.823 -0.009 0.000 0.646 36 V HN 0.501 8.489 8.190 -0.136 0.120 0.447 37 A N -1.743 121.102 122.820 0.042 0.000 1.841 37 A HA -0.314 4.076 4.320 0.117 0.000 0.216 37 A C 1.728 179.337 177.584 0.042 0.000 1.199 37 A CA 3.517 55.601 52.037 0.078 0.000 0.621 37 A CB -0.834 18.219 19.000 0.088 0.000 0.835 37 A HN 0.081 8.228 8.150 -0.002 0.003 0.445 38 V N -2.546 117.375 119.914 0.012 0.000 2.708 38 V HA -0.398 3.729 4.120 0.013 0.000 0.264 38 V C 1.294 177.399 176.094 0.019 0.000 1.124 38 V CA 3.054 65.359 62.300 0.007 0.000 1.138 38 V CB -0.902 30.912 31.823 -0.015 0.000 0.706 38 V HN -0.077 8.109 8.190 -0.008 0.000 0.493 39 L N -1.627 119.611 121.223 0.025 0.000 2.130 39 L HA -0.085 4.273 4.340 0.029 0.000 0.200 39 L C 1.480 178.374 176.870 0.040 0.000 1.075 39 L CA 3.007 57.866 54.840 0.032 0.000 0.768 39 L CB 0.618 42.696 42.059 0.032 0.000 0.933 39 L HN -0.636 7.391 8.230 0.025 0.218 0.451 40 L N -2.329 118.922 121.223 0.047 0.000 2.093 40 L HA -0.362 4.003 4.340 0.041 0.000 0.208 40 L C 2.106 179.002 176.870 0.044 0.000 1.085 40 L CA 2.862 57.730 54.840 0.047 0.000 0.755 40 L CB -0.864 41.231 42.059 0.060 0.000 0.904 40 L HN -0.788 7.410 8.230 0.053 0.063 0.435 41 A N -1.838 121.010 122.820 0.046 0.000 2.066 41 A HA -0.187 4.158 4.320 0.042 0.000 0.218 41 A C 1.760 179.371 177.584 0.045 0.000 1.157 41 A CA 3.134 55.197 52.037 0.043 0.000 0.670 41 A CB -0.607 18.417 19.000 0.040 0.000 0.804 41 A HN 0.649 8.685 8.150 0.048 0.142 0.453 42 V N -1.072 118.868 119.914 0.045 0.000 2.535 42 V HA -0.351 3.798 4.120 0.049 0.000 0.246 42 V C 1.456 177.590 176.094 0.066 0.000 1.045 42 V CA 3.187 65.517 62.300 0.050 0.000 1.058 42 V CB 0.106 31.954 31.823 0.041 0.000 0.689 42 V HN -0.836 7.227 8.190 0.041 0.151 0.461 43 V N 0.886 120.838 119.914 0.062 0.000 2.282 43 V HA -0.512 3.659 4.120 0.086 0.000 0.249 43 V C 2.316 178.474 176.094 0.107 0.000 1.057 43 V CA 4.831 67.176 62.300 0.076 0.000 1.032 43 V CB -0.634 31.218 31.823 0.049 0.000 0.645 43 V HN -0.528 7.693 8.190 0.052 0.000 0.447 44 I N -1.966 118.653 120.570 0.082 0.000 2.233 44 I HA -0.452 3.787 4.170 0.114 0.000 0.243 44 I C 1.427 177.638 176.117 0.157 0.000 1.093 44 I CA 3.452 64.814 61.300 0.104 0.000 1.380 44 I CB -0.579 37.449 38.000 0.048 0.000 1.067 44 I HN -0.917 7.329 8.210 0.059 0.000 0.413 45 A N 0.071 122.955 122.820 0.106 0.000 1.917 45 A HA -0.296 4.078 4.320 0.090 0.000 0.219 45 A C 1.944 179.592 177.584 0.107 0.000 1.182 45 A CA 2.687 54.779 52.037 0.093 0.000 0.633 45 A CB -0.743 18.294 19.000 0.062 0.000 0.819 45 A HN -0.503 7.696 8.150 0.082 0.000 0.448 46 C N -3.372 115.998 119.300 0.117 0.000 2.413 46 C HA -0.353 4.145 4.460 0.063 0.000 0.276 46 C C 1.994 177.059 174.990 0.125 0.000 1.236 46 C CA 4.082 63.162 59.018 0.103 0.000 1.735 46 C CB -0.152 27.653 27.740 0.108 0.000 2.031 46 C HN 0.104 8.293 8.230 0.114 0.109 0.474 47 W N -0.117 121.189 121.300 0.011 0.000 2.304 47 W HA -0.352 4.314 4.660 0.010 0.000 0.315 47 W C -0.395 176.129 176.519 0.009 0.000 1.233 47 W CA 2.227 59.578 57.345 0.010 0.000 1.261 47 W CB 0.875 30.341 29.460 0.009 0.000 1.150 47 W HN -0.840 7.481 8.180 0.353 0.071 0.494 48 L N -5.610 115.721 121.223 0.180 0.000 2.735 48 L HA 0.120 4.454 4.340 -0.009 0.000 0.258 48 L C -2.384 174.538 176.870 0.087 0.000 0.920 48 L CA 1.054 55.941 54.840 0.077 0.000 0.958 48 L CB 2.171 44.298 42.059 0.114 0.000 1.499 48 L HN -0.573 7.731 8.230 0.257 0.080 0.441 49 D N 5.119 125.543 120.400 0.040 0.000 2.452 49 D HA 0.205 4.870 4.640 0.041 0.000 0.226 49 D C -1.340 174.965 176.300 0.008 0.000 1.366 49 D CA 0.621 54.641 54.000 0.033 0.000 0.986 49 D CB 0.874 41.695 40.800 0.035 0.000 1.420 49 D HN -0.040 8.340 8.370 0.017 0.000 0.583 50 V N 1.009 120.924 119.914 0.002 0.000 3.214 50 V HA 0.297 4.401 4.120 -0.027 0.000 0.433 50 V C -1.148 174.933 176.094 -0.021 0.000 1.469 50 V CA -0.733 61.555 62.300 -0.019 0.000 1.825 50 V CB 1.154 32.961 31.823 -0.026 0.000 1.245 50 V HN -0.121 8.076 8.190 0.011 0.000 0.637 51 D N 4.528 124.919 120.400 -0.014 0.000 2.440 51 D HA 0.121 4.753 4.640 -0.014 0.000 0.269 51 D C 0.016 176.300 176.300 -0.028 0.000 1.249 51 D CA -0.345 53.646 54.000 -0.015 0.000 1.055 51 D CB 1.196 41.993 40.800 -0.005 0.000 1.104 51 D HN -0.281 8.085 8.370 -0.008 0.000 0.561 52 A N -0.782 122.023 122.820 -0.025 0.000 2.238 52 A HA -0.080 4.214 4.320 -0.043 0.000 0.208 52 A C -0.305 177.263 177.584 -0.028 0.000 1.177 52 A CA 0.796 52.814 52.037 -0.032 0.000 0.804 52 A CB 0.184 19.168 19.000 -0.027 0.000 0.823 52 A HN 0.186 8.326 8.150 -0.018 0.000 0.482 53 I N -8.361 112.197 120.570 -0.020 0.000 5.405 53 I HA -0.619 3.545 4.170 -0.010 0.000 0.184 53 I C -0.184 175.927 176.117 -0.011 0.000 1.786 53 I CA 0.953 62.244 61.300 -0.015 0.000 1.490 53 I CB -1.729 36.259 38.000 -0.021 0.000 3.212 53 I HN -0.153 7.956 8.210 -0.017 0.091 0.244 54 T N 1.222 115.769 114.554 -0.011 0.000 2.714 54 T HA -0.406 3.938 4.350 -0.009 0.000 0.268 54 T C 1.285 175.983 174.700 -0.003 0.000 1.036 54 T CA 4.500 66.595 62.100 -0.008 0.000 1.148 54 T CB -0.475 68.389 68.868 -0.008 0.000 0.856 54 T HN 0.015 8.129 8.240 -0.014 0.117 0.462 55 R N -0.149 120.351 120.500 -0.001 0.000 2.133 55 R HA -0.319 4.023 4.340 0.005 0.000 0.247 55 R C 2.017 178.319 176.300 0.003 0.000 1.151 55 R CA 2.969 59.071 56.100 0.003 0.000 0.971 55 R CB -0.453 29.851 30.300 0.006 0.000 0.866 55 R HN 0.051 8.303 8.270 -0.002 0.017 0.447 56 V N -0.532 119.382 119.914 0.001 0.000 2.332 56 V HA -0.432 3.690 4.120 0.003 0.000 0.248 56 V C 1.576 177.670 176.094 0.001 0.000 1.055 56 V CA 4.013 66.314 62.300 0.001 0.000 1.038 56 V CB -0.727 31.095 31.823 -0.001 0.000 0.651 56 V HN 0.328 8.390 8.190 -0.001 0.127 0.450 57 L N 0.366 121.589 121.223 -0.001 0.000 1.978 57 L HA -0.404 3.935 4.340 -0.001 0.000 0.218 57 L C 2.411 179.283 176.870 0.002 0.000 1.075 57 L CA 3.200 58.040 54.840 -0.001 0.000 0.767 57 L CB -0.233 41.825 42.059 -0.002 0.000 0.890 57 L HN -0.491 7.650 8.230 -0.003 0.088 0.434 58 L N -2.547 118.678 121.223 0.003 0.000 2.043 58 L HA -0.493 3.850 4.340 0.005 0.000 0.212 58 L C 2.329 179.203 176.870 0.007 0.000 1.075 58 L CA 3.378 58.222 54.840 0.006 0.000 0.752 58 L CB -0.386 41.678 42.059 0.007 0.000 0.891 58 L HN -0.847 7.384 8.230 0.002 0.000 0.432 59 I N -1.283 119.290 120.570 0.006 0.000 2.163 59 I HA -0.657 3.518 4.170 0.008 0.000 0.240 59 I C 1.968 178.088 176.117 0.005 0.000 1.081 59 I CA 4.468 65.772 61.300 0.006 0.000 1.353 59 I CB -0.308 37.695 38.000 0.005 0.000 1.054 59 I HN -0.441 7.686 8.210 0.006 0.086 0.407 60 S N 0.969 116.671 115.700 0.003 0.000 2.380 60 S HA -0.424 4.047 4.470 0.003 0.000 0.229 60 S C 2.587 177.189 174.600 0.004 0.000 1.043 60 S CA 3.896 62.098 58.200 0.003 0.000 1.038 60 S CB -0.788 62.413 63.200 0.002 0.000 0.872 60 S HN 0.616 8.800 8.310 0.003 0.127 0.456 61 S N 3.717 119.420 115.700 0.004 0.000 2.344 61 S HA -0.278 4.194 4.470 0.004 0.000 0.217 61 S C 2.600 177.203 174.600 0.006 0.000 1.033 61 S CA 3.027 61.229 58.200 0.004 0.000 1.017 61 S CB 0.048 63.251 63.200 0.004 0.000 0.941 61 S HN 0.101 8.300 8.310 0.004 0.113 0.430 62 V N 2.574 122.492 119.914 0.007 0.000 2.568 62 V HA -0.431 3.694 4.120 0.009 0.000 0.253 62 V C 1.186 177.285 176.094 0.008 0.000 1.072 62 V CA 3.696 66.001 62.300 0.009 0.000 1.084 62 V CB -0.314 31.515 31.823 0.011 0.000 0.676 62 V HN -0.256 7.938 8.190 0.007 0.000 0.469 63 M N 0.016 119.619 119.600 0.006 0.000 2.202 63 M HA -0.391 4.092 4.480 0.005 0.000 0.262 63 M C 1.219 177.523 176.300 0.006 0.000 1.063 63 M CA 3.547 58.850 55.300 0.005 0.000 1.097 63 M CB -0.368 32.234 32.600 0.004 0.000 1.382 63 M HN 0.629 8.700 8.290 0.006 0.223 0.413 64 L N -2.861 118.365 121.223 0.006 0.000 2.046 64 L HA -0.345 3.998 4.340 0.006 0.000 0.208 64 L C 1.774 178.648 176.870 0.007 0.000 1.077 64 L CA 2.686 57.530 54.840 0.006 0.000 0.747 64 L CB -0.577 41.485 42.059 0.005 0.000 0.896 64 L HN -0.235 7.853 8.230 0.006 0.146 0.432 65 V N -1.817 118.102 119.914 0.008 0.000 2.427 65 V HA -0.493 3.633 4.120 0.009 0.000 0.248 65 V C 1.599 177.700 176.094 0.011 0.000 1.051 65 V CA 3.740 66.045 62.300 0.009 0.000 1.048 65 V CB -0.224 31.605 31.823 0.010 0.000 0.666 65 V HN -0.580 7.509 8.190 0.008 0.106 0.456 66 M N -0.677 118.930 119.600 0.012 0.000 2.082 66 M HA -0.437 4.053 4.480 0.017 0.000 0.258 66 M C 2.740 179.050 176.300 0.016 0.000 1.069 66 M CA 4.250 59.559 55.300 0.014 0.000 1.102 66 M CB 0.185 32.792 32.600 0.011 0.000 1.336 66 M HN -0.410 7.799 8.290 0.010 0.087 0.404 67 I N -3.389 117.188 120.570 0.013 0.000 2.502 67 I HA -0.394 3.786 4.170 0.016 0.000 0.258 67 I C 0.570 176.694 176.117 0.012 0.000 1.172 67 I CA 3.281 64.589 61.300 0.013 0.000 1.430 67 I CB -0.364 37.642 38.000 0.010 0.000 1.086 67 I HN -0.278 7.938 8.210 0.011 0.000 0.440 68 V N -1.686 118.235 119.914 0.011 0.000 2.992 68 V HA -0.164 3.961 4.120 0.008 0.000 0.250 68 V C 0.979 177.080 176.094 0.011 0.000 1.090 68 V CA 2.046 64.352 62.300 0.010 0.000 1.101 68 V CB 0.558 32.386 31.823 0.008 0.000 0.743 68 V HN -0.120 7.881 8.190 0.011 0.196 0.468 69 E N -0.432 119.777 120.200 0.015 0.000 2.094 69 E HA -0.076 4.282 4.350 0.014 0.000 0.193 69 E C 1.286 177.902 176.600 0.025 0.000 0.950 69 E CA 1.876 58.287 56.400 0.018 0.000 0.842 69 E CB 0.918 30.630 29.700 0.020 0.000 0.816 69 E HN -0.320 7.913 8.360 0.016 0.136 0.465 70 I N -1.123 119.468 120.570 0.035 0.000 2.113 70 I HA -0.356 3.858 4.170 0.074 0.000 0.238 70 I C 2.698 178.843 176.117 0.046 0.000 1.070 70 I CA 3.372 64.706 61.300 0.057 0.000 1.332 70 I CB 0.179 38.215 38.000 0.061 0.000 1.044 70 I HN 0.385 8.495 8.210 0.029 0.117 0.402 71 L N 0.211 121.454 121.223 0.033 0.000 2.081 71 L HA -0.463 3.895 4.340 0.029 0.000 0.212 71 L C 1.441 178.319 176.870 0.013 0.000 1.080 71 L CA 3.821 58.675 54.840 0.023 0.000 0.754 71 L CB -0.297 41.772 42.059 0.017 0.000 0.893 71 L HN -0.514 7.734 8.230 0.029 0.000 0.433 72 N N -3.001 115.705 118.700 0.010 0.000 2.520 72 N HA -0.213 4.527 4.740 -0.001 0.000 0.185 72 N C 1.786 177.293 175.510 -0.005 0.000 1.068 72 N CA 2.451 55.502 53.050 0.002 0.000 0.911 72 N CB -0.529 37.960 38.487 0.002 0.000 0.961 72 N HN 0.391 8.692 8.380 0.014 0.088 0.446 73 S N 1.228 116.927 115.700 -0.000 0.000 2.398 73 S HA -0.036 4.416 4.470 -0.031 0.000 0.220 73 S C 0.867 175.444 174.600 -0.040 0.000 1.046 73 S CA 2.681 60.869 58.200 -0.020 0.000 0.953 73 S CB 0.533 63.733 63.200 -0.000 0.000 0.856 73 S HN 0.229 8.297 8.310 0.014 0.251 0.506 74 A N 2.941 125.753 122.820 -0.013 0.000 1.858 74 A HA -0.251 4.035 4.320 -0.057 0.000 0.216 74 A C 1.478 179.045 177.584 -0.029 0.000 1.190 74 A CA 3.113 55.137 52.037 -0.022 0.000 0.617 74 A CB -0.904 18.108 19.000 0.021 0.000 0.827 74 A HN 0.164 8.324 8.150 0.016 0.000 0.443 75 I N -2.254 118.307 120.570 -0.015 0.000 2.145 75 I HA -0.520 3.641 4.170 -0.016 0.000 0.244 75 I C 1.435 177.536 176.117 -0.027 0.000 1.075 75 I CA 3.740 65.030 61.300 -0.017 0.000 1.332 75 I CB 0.088 38.082 38.000 -0.010 0.000 1.033 75 I HN 0.080 8.287 8.210 -0.005 0.000 0.410 76 E N -1.141 119.040 120.200 -0.031 0.000 2.299 76 E HA -0.225 4.105 4.350 -0.032 0.000 0.193 76 E C 1.676 178.243 176.600 -0.054 0.000 0.998 76 E CA 2.007 58.385 56.400 -0.038 0.000 0.851 76 E CB -0.027 29.652 29.700 -0.034 0.000 0.795 76 E HN -0.502 7.843 8.360 -0.028 -0.001 0.492 77 A N 0.942 123.720 122.820 -0.071 0.000 1.865 77 A HA -0.265 3.988 4.320 -0.111 0.000 0.217 77 A C 1.955 179.488 177.584 -0.085 0.000 1.191 77 A CA 3.191 55.167 52.037 -0.101 0.000 0.623 77 A CB -0.912 18.003 19.000 -0.140 0.000 0.826 77 A HN 0.404 8.259 8.150 -0.064 0.256 0.444 78 V N -2.407 117.466 119.914 -0.069 0.000 2.453 78 V HA -0.424 3.655 4.120 -0.068 0.000 0.252 78 V C 1.127 177.190 176.094 -0.051 0.000 1.068 78 V CA 3.743 66.008 62.300 -0.059 0.000 1.070 78 V CB 0.260 32.056 31.823 -0.045 0.000 0.664 78 V HN -0.413 7.739 8.190 -0.063 0.000 0.461 79 V N -2.155 117.732 119.914 -0.046 0.000 3.052 79 V HA -0.175 3.923 4.120 -0.035 0.000 0.254 79 V C 1.047 177.115 176.094 -0.043 0.000 1.100 79 V CA 1.409 63.685 62.300 -0.039 0.000 1.112 79 V CB 0.104 31.908 31.823 -0.032 0.000 0.738 79 V HN -0.321 7.714 8.190 -0.047 0.127 0.469 80 D N 0.928 121.297 120.400 -0.053 0.000 1.992 80 D HA -0.147 4.465 4.640 -0.046 0.000 0.280 80 D C 1.356 177.621 176.300 -0.058 0.000 1.060 80 D CA 1.931 55.897 54.000 -0.055 0.000 0.877 80 D CB 0.911 41.670 40.800 -0.068 0.000 1.010 80 D HN -0.048 8.026 8.370 -0.059 0.260 0.385 81 R N -2.752 117.705 120.500 -0.072 0.000 2.290 81 R HA 0.056 4.363 4.340 -0.056 0.000 0.197 81 R C -0.156 176.097 176.300 -0.079 0.000 0.913 81 R CA -0.309 55.750 56.100 -0.070 0.000 1.040 81 R CB 0.586 30.841 30.300 -0.074 0.000 0.992 81 R HN -0.009 8.210 8.270 -0.085 0.000 0.500 82 I N -0.553 119.963 120.570 -0.091 0.000 3.563 82 I HA -0.338 3.768 4.170 -0.108 0.000 0.126 82 I C -1.067 174.982 176.117 -0.113 0.000 0.984 82 I CA 0.955 62.196 61.300 -0.098 0.000 2.746 82 I CB 0.119 38.073 38.000 -0.077 0.000 1.175 82 I HN -0.417 7.693 8.210 -0.092 0.045 0.343 83 G N 6.698 115.413 108.800 -0.141 0.000 4.632 83 G HA2 0.151 4.001 3.960 -0.183 0.000 0.244 83 G HA3 0.151 4.024 3.960 -0.145 0.000 0.244 83 G C -0.705 174.071 174.900 -0.207 0.000 1.070 83 G CA -0.281 44.717 45.100 -0.169 0.000 0.791 83 G HN 0.192 8.392 8.290 -0.149 0.000 0.544 84 S N 0.482 116.063 115.700 -0.200 0.000 2.589 84 S HA -0.141 4.251 4.470 -0.131 0.000 0.256 84 S C -0.028 174.409 174.600 -0.271 0.000 1.383 84 S CA 0.065 58.157 58.200 -0.179 0.000 0.983 84 S CB 0.510 63.629 63.200 -0.136 0.000 0.908 84 S HN -0.412 7.792 8.310 -0.177 0.000 0.572 85 E N 0.004 120.087 120.200 -0.195 0.000 2.425 85 E HA -0.167 4.065 4.350 -0.196 0.000 0.258 85 E C 1.437 177.866 176.600 -0.286 0.000 1.151 85 E CA 0.558 56.820 56.400 -0.231 0.000 0.958 85 E CB 0.358 29.920 29.700 -0.231 0.000 0.968 85 E HN 0.155 8.444 8.360 -0.120 0.000 0.451 86 Y N 0.042 120.252 120.300 -0.149 0.000 2.519 86 Y HA -0.021 4.531 4.550 0.002 0.000 0.287 86 Y C 1.119 177.095 175.900 0.127 0.000 1.128 86 Y CA 2.028 60.127 58.100 -0.002 0.000 1.282 86 Y CB 0.019 38.500 38.460 0.034 0.000 1.027 86 Y HN 0.451 8.804 8.280 0.122 0.000 0.551 87 H N -3.439 115.720 119.070 0.148 0.000 2.457 87 H HA -0.180 4.431 4.556 0.091 0.000 0.297 87 H C -0.076 175.283 175.328 0.053 0.000 1.092 87 H CA 0.270 56.370 56.048 0.088 0.000 1.309 87 H CB -1.345 28.458 29.762 0.068 0.000 1.382 87 H HN 0.002 8.171 8.280 -0.122 0.038 0.535 88 E N -1.527 118.759 120.200 0.143 0.000 2.820 88 E HA -0.263 4.129 4.350 0.070 0.000 0.251 88 E C -0.715 175.926 176.600 0.068 0.000 0.944 88 E CA 1.070 57.512 56.400 0.070 0.000 0.955 88 E CB -0.776 28.930 29.700 0.009 0.000 0.904 88 E HN -0.560 7.823 8.360 0.099 0.036 0.513 89 L N 3.336 124.592 121.223 0.055 0.000 1.573 89 L HA 0.005 4.366 4.340 0.035 0.000 0.168 89 L C 1.601 178.490 176.870 0.031 0.000 1.289 89 L CA 0.307 55.172 54.840 0.043 0.000 1.288 89 L CB 1.007 43.098 42.059 0.052 0.000 2.596 89 L HN 0.324 8.585 8.230 0.052 0.000 0.490 90 S N 1.971 117.691 115.700 0.033 0.000 3.048 90 S HA -0.088 4.394 4.470 0.019 0.000 0.254 90 S C 0.791 175.404 174.600 0.021 0.000 1.084 90 S CA 0.176 58.390 58.200 0.024 0.000 1.195 90 S CB -1.189 62.024 63.200 0.023 0.000 0.870 90 S HN 0.152 8.488 8.310 0.043 0.000 0.483 91 G N 1.335 110.147 108.800 0.019 0.000 2.953 91 G HA2 -0.387 3.581 3.960 0.013 0.000 0.421 91 G HA3 -0.387 3.581 3.960 0.013 0.000 0.421 91 G C -0.110 174.799 174.900 0.016 0.000 1.531 91 G CA 0.310 45.419 45.100 0.015 0.000 0.971 91 G HN 0.009 8.164 8.290 0.021 0.148 0.558 92 R N -0.170 120.337 120.500 0.012 0.000 2.210 92 R HA -0.141 4.208 4.340 0.015 0.000 0.203 92 R C 0.935 177.242 176.300 0.012 0.000 1.010 92 R CA 1.386 57.493 56.100 0.012 0.000 1.008 92 R CB -0.046 30.259 30.300 0.008 0.000 0.923 92 R HN 0.148 8.424 8.270 0.010 0.000 0.469 93 A N 0.783 123.609 122.820 0.011 0.000 1.858 93 A HA -0.204 4.122 4.320 0.010 0.000 0.216 93 A C 2.399 179.990 177.584 0.012 0.000 1.190 93 A CA 2.457 54.500 52.037 0.010 0.000 0.617 93 A CB -0.882 18.123 19.000 0.009 0.000 0.827 93 A HN 0.151 8.275 8.150 0.010 0.033 0.443 94 K N -1.966 118.442 120.400 0.013 0.000 2.211 94 K HA -0.318 4.010 4.320 0.013 0.000 0.203 94 K C 1.400 178.011 176.600 0.017 0.000 1.050 94 K CA 2.744 59.039 56.287 0.014 0.000 0.945 94 K CB -0.569 31.939 32.500 0.014 0.000 0.732 94 K HN -0.193 8.065 8.250 0.013 0.000 0.451 95 D N -0.175 120.237 120.400 0.020 0.000 2.191 95 D HA -0.318 4.339 4.640 0.029 0.000 0.195 95 D C 1.680 177.993 176.300 0.021 0.000 1.003 95 D CA 3.066 57.081 54.000 0.024 0.000 0.867 95 D CB -0.044 40.770 40.800 0.024 0.000 0.926 95 D HN -0.415 7.846 8.370 0.019 0.121 0.450 96 M N -1.231 118.379 119.600 0.018 0.000 2.123 96 M HA -0.120 4.370 4.480 0.017 0.000 0.263 96 M C 2.093 178.403 176.300 0.016 0.000 1.069 96 M CA 1.737 57.047 55.300 0.016 0.000 1.133 96 M CB -0.595 32.013 32.600 0.014 0.000 1.356 96 M HN -0.752 7.532 8.290 0.016 0.016 0.415 97 G N -1.950 106.859 108.800 0.015 0.000 2.408 97 G HA2 -0.379 3.589 3.960 0.014 0.000 0.217 97 G HA3 -0.379 3.588 3.960 0.013 0.000 0.217 97 G C 1.103 176.012 174.900 0.015 0.000 1.150 97 G CA 1.911 47.020 45.100 0.014 0.000 0.776 97 G HN -0.361 7.863 8.290 0.015 0.075 0.542 98 S N 2.269 117.979 115.700 0.017 0.000 2.407 98 S HA -0.449 4.030 4.470 0.015 0.000 0.235 98 S C 1.680 176.291 174.600 0.019 0.000 1.036 98 S CA 3.949 62.161 58.200 0.018 0.000 1.013 98 S CB -0.138 63.077 63.200 0.024 0.000 0.820 98 S HN 0.654 8.849 8.310 0.018 0.126 0.476 99 A N -0.327 122.505 122.820 0.020 0.000 1.887 99 A HA 0.068 4.400 4.320 0.020 0.000 0.212 99 A C 1.329 178.924 177.584 0.018 0.000 1.198 99 A CA 2.181 54.229 52.037 0.019 0.000 0.628 99 A CB -0.487 18.524 19.000 0.018 0.000 0.847 99 A HN -0.711 7.322 8.150 0.019 0.129 0.449 100 A N -1.430 121.400 122.820 0.018 0.000 2.076 100 A HA -0.278 4.054 4.320 0.020 0.000 0.220 100 A C 2.222 179.817 177.584 0.017 0.000 1.160 100 A CA 2.695 54.743 52.037 0.018 0.000 0.653 100 A CB -0.803 18.207 19.000 0.017 0.000 0.801 100 A HN -0.428 7.679 8.150 0.017 0.053 0.455 101 V N 0.490 120.414 119.914 0.015 0.000 2.244 101 V HA -0.456 3.671 4.120 0.012 0.000 0.244 101 V C 1.612 177.715 176.094 0.015 0.000 1.042 101 V CA 4.052 66.361 62.300 0.014 0.000 1.006 101 V CB -0.382 31.448 31.823 0.012 0.000 0.641 101 V HN 0.199 8.346 8.190 0.016 0.052 0.446 102 L N -1.387 119.846 121.223 0.016 0.000 2.013 102 L HA -0.291 4.059 4.340 0.016 0.000 0.212 102 L C 2.002 178.884 176.870 0.020 0.000 1.073 102 L CA 3.238 58.089 54.840 0.018 0.000 0.753 102 L CB 0.031 42.101 42.059 0.018 0.000 0.890 102 L HN -0.746 7.493 8.230 0.016 0.000 0.432 103 I N -6.279 114.304 120.570 0.022 0.000 2.617 103 I HA -0.241 3.945 4.170 0.027 0.000 0.256 103 I C 1.363 177.496 176.117 0.027 0.000 1.167 103 I CA 2.221 63.536 61.300 0.025 0.000 1.469 103 I CB -0.638 37.377 38.000 0.026 0.000 1.098 103 I HN -0.642 7.580 8.210 0.020 0.000 0.436 104 A N 1.601 124.435 122.820 0.023 0.000 1.940 104 A HA -0.406 3.929 4.320 0.025 0.000 0.221 104 A C 2.063 179.662 177.584 0.024 0.000 1.190 104 A CA 3.208 55.258 52.037 0.022 0.000 0.647 104 A CB -1.224 17.786 19.000 0.016 0.000 0.821 104 A HN 0.404 8.361 8.150 0.021 0.205 0.457 105 I N -3.494 117.089 120.570 0.022 0.000 2.315 105 I HA -0.450 3.731 4.170 0.019 0.000 0.248 105 I C 1.696 177.833 176.117 0.033 0.000 1.117 105 I CA 3.280 64.594 61.300 0.023 0.000 1.404 105 I CB -0.114 37.897 38.000 0.019 0.000 1.071 105 I HN -0.818 7.398 8.210 0.020 0.005 0.419 106 I N -2.332 118.259 120.570 0.035 0.000 2.141 106 I HA -0.336 3.861 4.170 0.046 0.000 0.236 106 I C 1.585 177.736 176.117 0.056 0.000 1.071 106 I CA 3.366 64.692 61.300 0.043 0.000 1.345 106 I CB -0.435 37.587 38.000 0.037 0.000 1.066 106 I HN -0.963 7.157 8.210 0.031 0.108 0.406 107 V N -1.153 118.792 119.914 0.052 0.000 2.217 107 V HA -0.549 3.611 4.120 0.067 0.000 0.248 107 V C 1.505 177.648 176.094 0.082 0.000 1.050 107 V CA 3.985 66.323 62.300 0.063 0.000 1.007 107 V CB -1.778 30.076 31.823 0.052 0.000 0.639 107 V HN 0.320 8.425 8.190 0.043 0.111 0.452 108 A N -1.710 121.150 122.820 0.067 0.000 2.038 108 A HA -0.383 3.982 4.320 0.074 0.000 0.224 108 A C 1.740 179.388 177.584 0.106 0.000 1.190 108 A CA 2.910 54.989 52.037 0.069 0.000 0.668 108 A CB -0.913 18.107 19.000 0.033 0.000 0.820 108 A HN -0.194 7.987 8.150 0.052 0.000 0.474 109 V N -1.327 118.652 119.914 0.108 0.000 2.365 109 V HA -0.206 4.017 4.120 0.171 0.000 0.232 109 V C 1.647 177.858 176.094 0.195 0.000 1.065 109 V CA 3.236 65.626 62.300 0.149 0.000 1.054 109 V CB 0.415 32.300 31.823 0.104 0.000 0.685 109 V HN -0.701 7.388 8.190 0.084 0.151 0.480 110 I N -0.957 119.696 120.570 0.138 0.000 2.315 110 I HA -0.496 3.756 4.170 0.137 0.000 0.251 110 I C 2.429 178.628 176.117 0.137 0.000 1.125 110 I CA 2.272 63.648 61.300 0.127 0.000 1.392 110 I CB -1.944 36.108 38.000 0.085 0.000 1.065 110 I HN 0.227 8.502 8.210 0.108 0.000 0.424 111 T N 1.476 116.116 114.554 0.144 0.000 2.720 111 T HA -0.341 4.074 4.350 0.108 0.000 0.268 111 T C 1.474 176.289 174.700 0.191 0.000 1.037 111 T CA 5.468 67.654 62.100 0.143 0.000 1.144 111 T CB -0.073 68.874 68.868 0.132 0.000 0.864 111 T HN 0.677 8.853 8.240 0.134 0.145 0.444 112 W N 0.950 122.281 121.300 0.052 0.000 2.518 112 W HA -0.080 4.610 4.660 0.051 0.000 0.273 112 W C 1.481 178.036 176.519 0.061 0.000 1.247 112 W CA 3.236 60.609 57.345 0.047 0.000 1.288 112 W CB 0.049 29.524 29.460 0.024 0.000 1.107 112 W HN -0.443 7.867 8.180 0.362 0.088 0.586 113 C N 1.190 120.545 119.300 0.092 0.000 2.473 113 C HA -0.453 3.877 4.460 -0.218 0.000 0.279 113 C C 2.002 177.029 174.990 0.062 0.000 1.250 113 C CA 4.921 63.934 59.018 -0.008 0.000 1.713 113 C CB -0.197 27.636 27.740 0.155 0.000 2.066 113 C HN -0.025 8.226 8.230 0.236 0.120 0.474 114 I N -0.808 119.845 120.570 0.139 0.000 2.226 114 I HA -0.404 3.958 4.170 0.321 0.000 0.245 114 I C 1.387 177.578 176.117 0.124 0.000 1.100 114 I CA 3.468 64.876 61.300 0.179 0.000 1.374 114 I CB -0.696 37.356 38.000 0.088 0.000 1.057 114 I HN 0.155 8.436 8.210 0.119 0.000 0.413 115 L N -0.281 120.959 121.223 0.029 0.000 2.079 115 L HA -0.245 4.127 4.340 0.053 0.000 0.210 115 L C 2.366 179.218 176.870 -0.029 0.000 1.081 115 L CA 3.101 57.948 54.840 0.011 0.000 0.752 115 L CB -0.203 41.867 42.059 0.017 0.000 0.896 115 L HN -0.556 7.690 8.230 0.027 0.000 0.433 116 L N -0.111 120.950 121.223 -0.270 0.000 2.046 116 L HA -0.223 3.899 4.340 -0.364 0.000 0.208 116 L C 2.060 178.832 176.870 -0.163 0.000 1.077 116 L CA 3.541 58.120 54.840 -0.435 0.000 0.747 116 L CB -0.194 41.279 42.059 -0.977 0.000 0.896 116 L HN -0.364 7.543 8.230 -0.364 0.105 0.432 117 W N -2.429 118.804 121.300 -0.112 0.000 2.387 117 W HA -0.287 4.373 4.660 0.000 0.000 0.272 117 W C 2.153 178.697 176.519 0.041 0.000 1.224 117 W CA 3.187 60.521 57.345 -0.019 0.000 1.210 117 W CB -0.632 28.809 29.460 -0.031 0.000 1.125 117 W HN -0.240 7.909 8.180 0.096 0.089 0.572 118 S N -0.686 115.156 115.700 0.238 0.000 2.419 118 S HA -0.412 4.124 4.470 0.110 0.000 0.235 118 S C 1.321 175.984 174.600 0.104 0.000 1.019 118 S CA 2.935 61.217 58.200 0.136 0.000 0.982 118 S CB -0.350 62.893 63.200 0.073 0.000 0.789 118 S HN -0.528 7.716 8.310 0.201 0.186 0.490 119 H N -0.420 118.661 119.070 0.018 0.000 2.387 119 H HA -0.209 4.364 4.556 0.029 0.000 0.299 119 H C -0.076 175.338 175.328 0.144 0.000 1.090 119 H CA 2.530 58.601 56.048 0.038 0.000 1.332 119 H CB 0.896 30.645 29.762 -0.020 0.000 1.386 119 H HN -0.191 8.187 8.280 0.414 0.151 0.516 120 F N -2.788 117.236 119.950 0.123 0.000 2.672 120 F HA 0.117 4.697 4.527 0.089 0.000 0.311 120 F C -2.209 173.730 175.800 0.231 0.000 1.113 120 F CA 0.194 58.259 58.000 0.108 0.000 0.996 120 F CB 2.529 41.557 39.000 0.047 0.000 1.286 120 F HN -0.632 7.745 8.300 0.320 0.115 0.441 121 G N 0.000 108.661 108.800 -0.231 0.000 5.446 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 4.085 3.960 0.209 0.000 0.244 121 G CA 0.000 45.172 45.100 0.119 0.000 0.502 121 G HN 0.000 7.624 8.290 -1.110 0.000 0.925