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_A 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 1.332 120.008 118.700 -0.039 0.000 2.416 2 N HA -0.053 4.650 4.740 -0.060 0.000 0.271 2 N C -0.353 175.159 175.510 0.003 0.000 1.245 2 N CA -0.162 52.860 53.050 -0.048 0.000 0.940 2 N CB -0.077 38.352 38.487 -0.097 0.000 1.175 2 N HN 0.257 8.611 8.380 -0.043 0.000 0.483 3 N N 3.356 122.072 118.700 0.028 0.000 2.635 3 N HA -0.162 4.598 4.740 0.033 0.000 0.191 3 N C -1.089 174.468 175.510 0.078 0.000 1.155 3 N CA 0.876 53.954 53.050 0.048 0.000 0.927 3 N CB 0.291 38.808 38.487 0.051 0.000 0.976 3 N HN 0.299 8.692 8.380 0.022 0.000 0.448 4 T N -2.814 111.810 114.554 0.117 0.000 3.032 4 T HA -0.233 4.289 4.350 0.286 0.000 0.453 4 T C -0.655 174.145 174.700 0.167 0.000 0.774 4 T CA 0.111 62.318 62.100 0.179 0.000 2.352 4 T CB 0.177 69.108 68.868 0.105 0.000 1.663 4 T HN -0.297 7.891 8.240 0.091 0.106 0.599 5 T N -1.908 112.784 114.554 0.231 0.000 2.942 5 T HA -0.103 4.283 4.350 0.061 0.000 0.265 5 T C 0.772 175.459 174.700 -0.021 0.000 1.062 5 T CA 1.800 63.949 62.100 0.082 0.000 1.139 5 T CB 0.551 69.459 68.868 0.067 0.000 0.883 5 T HN -0.029 8.471 8.240 0.432 0.000 0.468 6 G N -0.344 108.419 108.800 -0.062 0.000 4.719 6 G HA2 -0.034 3.897 3.960 -0.049 0.000 0.220 6 G HA3 -0.034 3.812 3.960 -0.191 0.000 0.220 6 G C -0.250 174.544 174.900 -0.177 0.000 0.663 6 G CA -0.049 44.972 45.100 -0.132 0.000 0.969 6 G HN -0.355 7.971 8.290 0.059 0.000 0.716 7 F N 0.941 120.890 119.950 -0.003 0.000 2.293 7 F HA -0.197 4.329 4.527 -0.002 0.000 0.300 7 F C 0.732 176.531 175.800 -0.001 0.000 1.086 7 F CA 3.169 61.169 58.000 -0.001 0.000 1.375 7 F CB -0.654 38.347 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 1.003 115.655 114.554 0.164 0.000 2.746 8 T HA -0.275 4.137 4.350 0.103 0.000 0.267 8 T C 2.170 176.897 174.700 0.046 0.000 1.039 8 T CA 4.493 66.650 62.100 0.094 0.000 1.142 8 T CB -0.760 68.152 68.868 0.073 0.000 0.866 8 T HN 0.102 8.421 8.240 0.173 0.025 0.444 9 R N 1.064 121.571 120.500 0.011 0.000 2.105 9 R HA -0.256 4.071 4.340 -0.021 0.000 0.239 9 R C 2.635 178.916 176.300 -0.032 0.000 1.135 9 R CA 3.125 59.210 56.100 -0.025 0.000 0.967 9 R CB -0.530 29.737 30.300 -0.054 0.000 0.861 9 R HN -0.658 7.530 8.270 0.007 0.086 0.442 10 I N -0.439 120.120 120.570 -0.019 0.000 2.179 10 I HA -0.491 3.661 4.170 -0.029 0.000 0.242 10 I C 1.970 178.103 176.117 0.026 0.000 1.088 10 I CA 3.686 64.983 61.300 -0.005 0.000 1.357 10 I CB -0.382 37.625 38.000 0.013 0.000 1.051 10 I HN -0.787 7.315 8.210 -0.019 0.096 0.409 11 I N -0.213 120.388 120.570 0.053 0.000 2.202 11 I HA -0.607 3.603 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 4.121 65.456 61.300 0.059 0.000 1.368 11 I CB -0.350 37.692 38.000 0.069 0.000 1.058 11 I HN -0.575 7.675 8.210 0.068 0.000 0.410 12 K N -1.393 119.023 120.400 0.028 0.000 2.097 12 K HA -0.317 4.026 4.320 0.038 0.000 0.205 12 K C 2.381 178.959 176.600 -0.037 0.000 1.050 12 K CA 3.070 59.367 56.287 0.016 0.000 0.938 12 K CB -0.144 32.364 32.500 0.015 0.000 0.718 12 K HN 0.255 8.414 8.250 0.029 0.109 0.442 13 A N -1.436 121.334 122.820 -0.084 0.000 1.902 13 A HA -0.156 3.949 4.320 -0.359 0.000 0.217 13 A C 2.237 179.690 177.584 -0.218 0.000 1.181 13 A CA 2.692 54.591 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 0.393 8.301 8.150 -0.049 0.213 0.443 14 A N -2.474 120.371 122.820 0.041 0.000 2.167 14 A HA -0.019 4.543 4.320 0.404 0.000 0.214 14 A C 1.077 178.855 177.584 0.324 0.000 1.151 14 A CA 1.766 53.944 52.037 0.233 0.000 0.735 14 A CB -0.271 18.815 19.000 0.143 0.000 0.802 14 A HN -0.185 7.973 8.150 0.027 0.008 0.467 15 G N -3.382 105.545 108.800 0.210 0.000 2.744 15 G HA2 -0.077 4.000 3.960 0.194 0.000 0.211 15 G HA3 -0.077 3.964 3.960 0.135 0.000 0.211 15 G C 0.079 175.164 174.900 0.308 0.000 1.146 15 G CA -0.582 44.642 45.100 0.208 0.000 0.787 15 G HN -0.842 7.316 8.290 0.103 0.194 0.534 16 Y N -1.530 118.813 120.300 0.071 0.000 3.152 16 Y HA -0.430 4.187 4.550 0.112 0.000 0.212 16 Y C 0.494 176.474 175.900 0.134 0.000 1.198 16 Y CA 0.307 58.468 58.100 0.101 0.000 1.220 16 Y CB -2.785 35.723 38.460 0.080 0.000 1.326 16 Y HN -0.402 7.770 8.280 0.078 0.155 0.562 17 S N -0.999 114.818 115.700 0.196 0.000 2.420 17 S HA -0.379 4.171 4.470 0.134 0.000 0.237 17 S C 1.621 176.322 174.600 0.168 0.000 1.023 17 S CA 3.172 61.462 58.200 0.150 0.000 0.991 17 S CB -0.331 62.928 63.200 0.098 0.000 0.792 17 S HN -0.174 8.207 8.310 0.140 0.013 0.488 18 W N 1.847 123.169 121.300 0.037 0.000 2.325 18 W HA -0.356 4.315 4.660 0.020 0.000 0.299 18 W C 0.655 177.207 176.519 0.055 0.000 1.215 18 W CA 2.062 59.425 57.345 0.030 0.000 1.244 18 W CB -0.369 29.093 29.460 0.003 0.000 1.140 18 W HN -0.263 8.085 8.180 0.338 0.035 0.523 19 K N -1.558 119.042 120.400 0.333 0.000 2.103 19 K HA -0.389 4.101 4.320 0.283 0.000 0.207 19 K C 2.057 178.707 176.600 0.084 0.000 1.048 19 K CA 3.252 59.676 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 0.119 0.444 20 G N -2.169 106.666 108.800 0.060 0.000 2.442 20 G HA2 -0.229 3.755 3.960 0.039 0.000 0.219 20 G HA3 -0.229 3.745 3.960 0.024 0.000 0.219 20 G C 1.541 176.425 174.900 -0.027 0.000 1.141 20 G CA 1.981 47.094 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 0.187 121.333 121.223 -0.129 0.000 2.156 21 L HA -0.165 4.116 4.340 -0.099 0.000 0.208 21 L C 2.186 178.979 176.870 -0.129 0.000 1.095 21 L CA 1.975 56.699 54.840 -0.193 0.000 0.770 21 L CB -0.993 40.791 42.059 -0.459 0.000 0.914 21 L HN -0.633 7.379 8.230 -0.163 0.119 0.439 22 R N -1.189 119.232 120.500 -0.132 0.000 2.066 22 R HA -0.299 3.991 4.340 -0.082 0.000 0.232 22 R C 2.774 179.121 176.300 0.078 0.000 1.131 22 R CA 3.299 59.382 56.100 -0.028 0.000 0.955 22 R CB -0.232 30.099 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 -1.147 121.717 122.820 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 -0.795 18.245 19.000 0.067 0.000 0.812 23 A HN -0.096 8.084 8.150 0.049 0.000 0.446 24 A N -1.328 121.550 122.820 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 2.564 54.654 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 7.908 8.150 0.065 0.092 0.451 25 W N -1.151 120.132 121.300 -0.028 0.000 2.298 25 W HA -0.416 4.231 4.660 -0.021 0.000 0.328 25 W C 1.171 177.692 176.519 0.004 0.000 1.259 25 W CA 3.314 60.649 57.345 -0.016 0.000 1.251 25 W CB 0.319 29.770 29.460 -0.015 0.000 1.161 25 W HN -0.643 7.616 8.180 0.349 0.131 0.466 26 I N -8.650 112.016 120.570 0.160 0.000 3.783 26 I HA -0.083 4.068 4.170 -0.031 0.000 0.310 26 I C 0.793 176.930 176.117 0.033 0.000 1.274 26 I CA 0.966 62.298 61.300 0.054 0.000 1.294 26 I CB 0.058 38.124 38.000 0.110 0.000 1.051 26 I HN -0.893 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 -0.871 52.197 53.050 0.031 0.000 0.939 27 N CB -0.301 38.211 38.487 0.041 0.000 1.243 27 N HN 0.194 8.389 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 -0.778 175.796 176.600 -0.044 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 -0.273 7.999 8.360 -0.017 0.078 1.063 29 A N 0.346 123.108 122.820 -0.097 0.000 2.235 29 A HA 0.135 4.382 4.320 -0.123 0.000 0.208 29 A C 0.915 178.320 177.584 -0.297 0.000 1.172 29 A CA 1.155 53.069 52.037 -0.204 0.000 0.786 29 A CB -0.526 18.281 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 -0.115 122.585 122.820 -0.199 0.000 2.009 30 A HA -0.316 3.880 4.320 -0.301 -0.056 0.222 30 A C 1.118 178.646 177.584 -0.094 0.000 1.175 30 A CA 2.943 54.877 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 0.248 8.228 8.150 -0.124 0.095 0.459 31 F N -2.486 117.350 119.950 -0.189 0.000 2.220 31 F HA -0.169 4.283 4.527 -0.125 0.000 0.290 31 F C 1.429 177.130 175.800 -0.165 0.000 1.080 31 F CA 2.356 60.269 58.000 -0.145 0.000 1.318 31 F CB 0.679 39.617 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 -1.501 118.945 120.500 -0.090 0.000 2.189 32 R HA -0.368 3.878 4.340 -0.156 0.000 0.223 32 R C 1.889 178.013 176.300 -0.294 0.000 1.092 32 R CA 2.798 58.796 56.100 -0.170 0.000 0.989 32 R CB -0.481 29.758 30.300 -0.103 0.000 0.876 32 R HN -0.069 8.150 8.270 0.007 0.056 0.457 33 Q N 0.139 119.674 119.800 -0.442 0.000 2.002 33 Q HA -0.323 3.609 4.340 -0.678 0.000 0.204 33 Q C 1.523 177.340 176.000 -0.305 0.000 0.988 33 Q CA 3.594 59.047 55.803 -0.584 0.000 0.843 33 Q CB -0.458 27.746 28.738 -0.890 0.000 0.908 33 Q HN 0.738 8.611 8.270 -0.421 0.144 0.420 34 E N -1.435 118.589 120.200 -0.293 0.000 2.284 34 E HA -0.304 3.962 4.350 -0.141 0.000 0.200 34 E C 2.189 178.675 176.600 -0.191 0.000 1.008 34 E CA 2.304 58.572 56.400 -0.220 0.000 0.829 34 E CB -0.381 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 -1.536 107.134 108.800 -0.218 0.000 2.570 35 G HA2 -0.054 3.830 3.960 -0.128 0.000 0.209 35 G HA3 -0.054 3.809 3.960 -0.162 0.000 0.209 35 G C 0.857 175.710 174.900 -0.078 0.000 1.168 35 G CA 0.761 45.772 45.100 -0.147 0.000 0.831 35 G HN -0.855 7.087 8.290 -0.270 0.186 0.564 36 V N 3.398 123.263 119.914 -0.081 0.000 2.278 36 V HA -0.635 3.484 4.120 -0.001 0.000 0.251 36 V C 1.701 177.816 176.094 0.034 0.000 1.062 36 V CA 4.193 66.485 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 0.502 8.491 8.190 -0.136 0.120 0.447 37 A N -1.545 121.300 122.820 0.042 0.000 1.841 37 A HA -0.310 4.080 4.320 0.117 0.000 0.216 37 A C 1.602 179.211 177.584 0.041 0.000 1.199 37 A CA 3.568 55.652 52.037 0.078 0.000 0.621 37 A CB -0.855 18.197 19.000 0.088 0.000 0.835 37 A HN 0.007 8.153 8.150 -0.002 0.003 0.445 38 V N -2.469 117.452 119.914 0.012 0.000 2.708 38 V HA -0.410 3.718 4.120 0.013 0.000 0.264 38 V C 1.154 177.260 176.094 0.019 0.000 1.124 38 V CA 3.217 65.521 62.300 0.007 0.000 1.138 38 V CB -0.449 31.366 31.823 -0.015 0.000 0.706 38 V HN -0.074 8.111 8.190 -0.008 0.000 0.493 39 L N -1.805 119.433 121.223 0.025 0.000 2.130 39 L HA -0.099 4.259 4.340 0.029 0.000 0.200 39 L C 1.300 178.194 176.870 0.040 0.000 1.075 39 L CA 3.087 57.946 54.840 0.032 0.000 0.768 39 L CB 0.515 42.593 42.059 0.032 0.000 0.933 39 L HN -0.647 7.380 8.230 0.024 0.218 0.451 40 L N -2.325 118.927 121.223 0.047 0.000 2.093 40 L HA -0.363 4.002 4.340 0.041 0.000 0.208 40 L C 2.105 179.001 176.870 0.044 0.000 1.085 40 L CA 2.863 57.731 54.840 0.047 0.000 0.755 40 L CB -0.866 41.229 42.059 0.060 0.000 0.904 40 L HN -0.785 7.413 8.230 0.053 0.063 0.435 41 A N -1.945 120.903 122.820 0.046 0.000 2.066 41 A HA -0.203 4.142 4.320 0.042 0.000 0.218 41 A C 1.882 179.493 177.584 0.045 0.000 1.157 41 A CA 3.029 55.092 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 8.686 8.150 0.048 0.142 0.453 42 V N -1.282 118.659 119.914 0.045 0.000 2.535 42 V HA -0.452 3.698 4.120 0.049 0.000 0.246 42 V C 1.395 177.528 176.094 0.066 0.000 1.045 42 V CA 3.484 65.814 62.300 0.050 0.000 1.058 42 V CB 0.260 32.108 31.823 0.041 0.000 0.689 42 V HN -0.875 7.188 8.190 0.041 0.152 0.461 43 V N 0.823 120.774 119.914 0.062 0.000 2.282 43 V HA -0.504 3.667 4.120 0.086 0.000 0.249 43 V C 2.240 178.398 176.094 0.107 0.000 1.057 43 V CA 4.825 67.171 62.300 0.076 0.000 1.032 43 V CB -0.589 31.264 31.823 0.049 0.000 0.645 43 V HN -0.527 7.694 8.190 0.052 0.000 0.447 44 I N -1.962 118.658 120.570 0.082 0.000 2.233 44 I HA -0.452 3.786 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 3.456 64.819 61.300 0.104 0.000 1.380 44 I CB -0.581 37.447 38.000 0.048 0.000 1.067 44 I HN -0.916 7.330 8.210 0.059 0.000 0.413 45 A N 0.172 123.056 122.820 0.106 0.000 1.917 45 A HA -0.277 4.097 4.320 0.089 0.000 0.219 45 A C 1.802 179.450 177.584 0.107 0.000 1.182 45 A CA 2.708 54.801 52.037 0.093 0.000 0.633 45 A CB -0.703 18.334 19.000 0.062 0.000 0.819 45 A HN -0.493 7.706 8.150 0.082 0.000 0.448 46 C N -3.343 116.027 119.300 0.117 0.000 2.413 46 C HA -0.327 4.171 4.460 0.063 0.000 0.276 46 C C 1.592 176.657 174.990 0.125 0.000 1.236 46 C CA 3.884 62.965 59.018 0.103 0.000 1.735 46 C CB -0.119 27.686 27.740 0.108 0.000 2.031 46 C HN 0.110 8.299 8.230 0.114 0.109 0.474 47 W N -0.360 120.946 121.300 0.011 0.000 2.304 47 W HA -0.334 4.332 4.660 0.010 0.000 0.315 47 W C -0.421 176.104 176.519 0.009 0.000 1.233 47 W CA 2.150 59.501 57.345 0.010 0.000 1.261 47 W CB 0.946 30.412 29.460 0.009 0.000 1.150 47 W HN -0.869 7.451 8.180 0.353 0.071 0.494 48 L N -5.617 115.714 121.223 0.180 0.000 2.735 48 L HA 0.119 4.454 4.340 -0.008 0.000 0.258 48 L C -2.385 174.538 176.870 0.087 0.000 0.920 48 L CA 1.055 55.941 54.840 0.077 0.000 0.958 48 L CB 2.170 44.297 42.059 0.114 0.000 1.499 48 L HN -0.573 7.731 8.230 0.256 0.080 0.441 49 D N 5.047 125.471 120.400 0.040 0.000 2.452 49 D HA 0.166 4.831 4.640 0.041 0.000 0.226 49 D C -1.470 174.834 176.300 0.008 0.000 1.366 49 D CA 0.629 54.648 54.000 0.033 0.000 0.986 49 D CB 1.279 42.100 40.800 0.035 0.000 1.420 49 D HN 0.005 8.385 8.370 0.017 0.000 0.583 50 V N 1.523 121.439 119.914 0.002 0.000 3.214 50 V HA 0.296 4.400 4.120 -0.027 0.000 0.433 50 V C -1.163 174.918 176.094 -0.022 0.000 1.469 50 V CA -0.680 61.609 62.300 -0.019 0.000 1.825 50 V CB 1.376 33.184 31.823 -0.026 0.000 1.245 50 V HN -0.128 8.069 8.190 0.011 0.000 0.637 51 D N 4.323 124.714 120.400 -0.014 0.000 2.440 51 D HA 0.133 4.764 4.640 -0.014 0.000 0.269 51 D C 0.057 176.341 176.300 -0.028 0.000 1.249 51 D CA -0.523 53.468 54.000 -0.015 0.000 1.055 51 D CB 1.197 41.995 40.800 -0.005 0.000 1.104 51 D HN -0.231 8.134 8.370 -0.008 0.000 0.561 52 A N -0.785 122.020 122.820 -0.025 0.000 2.238 52 A HA -0.079 4.215 4.320 -0.043 0.000 0.208 52 A C -0.306 177.262 177.584 -0.028 0.000 1.177 52 A CA 0.792 52.810 52.037 -0.032 0.000 0.804 52 A CB 0.186 19.169 19.000 -0.027 0.000 0.823 52 A HN 0.186 8.325 8.150 -0.018 0.000 0.482 53 I N -8.328 112.230 120.570 -0.020 0.000 5.405 53 I HA -0.625 3.539 4.170 -0.010 0.000 0.184 53 I C -0.143 175.967 176.117 -0.011 0.000 1.786 53 I CA 0.944 62.235 61.300 -0.015 0.000 1.490 53 I CB -1.741 36.247 38.000 -0.021 0.000 3.212 53 I HN -0.153 7.955 8.210 -0.017 0.091 0.244 54 T N 1.212 115.760 114.554 -0.011 0.000 2.714 54 T HA -0.414 3.930 4.350 -0.009 0.000 0.268 54 T C 1.252 175.951 174.700 -0.003 0.000 1.036 54 T CA 4.674 66.769 62.100 -0.008 0.000 1.148 54 T CB -0.414 68.449 68.868 -0.008 0.000 0.856 54 T HN -0.001 8.113 8.240 -0.014 0.117 0.462 55 R N -0.135 120.364 120.500 -0.001 0.000 2.133 55 R HA -0.320 4.022 4.340 0.005 0.000 0.247 55 R C 2.001 178.303 176.300 0.003 0.000 1.151 55 R CA 2.973 59.075 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 0.050 8.302 8.270 -0.002 0.017 0.447 56 V N -0.535 119.379 119.914 0.001 0.000 2.332 56 V HA -0.431 3.690 4.120 0.003 0.000 0.248 56 V C 1.573 177.668 176.094 0.001 0.000 1.055 56 V CA 4.011 66.311 62.300 0.001 0.000 1.038 56 V CB -0.726 31.096 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 0.373 121.595 121.223 -0.001 0.000 1.978 57 L HA -0.405 3.935 4.340 -0.001 0.000 0.218 57 L C 2.409 179.280 176.870 0.002 0.000 1.075 57 L CA 3.202 58.042 54.840 -0.001 0.000 0.767 57 L CB -0.233 41.824 42.059 -0.002 0.000 0.890 57 L HN -0.492 7.648 8.230 -0.003 0.088 0.434 58 L N -2.550 118.675 121.223 0.003 0.000 2.043 58 L HA -0.493 3.850 4.340 0.005 0.000 0.212 58 L C 2.328 179.202 176.870 0.007 0.000 1.075 58 L CA 3.380 58.223 54.840 0.006 0.000 0.752 58 L CB -0.386 41.677 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 -1.097 119.477 120.570 0.006 0.000 2.163 59 I HA -0.631 3.544 4.170 0.008 0.000 0.240 59 I C 1.822 177.942 176.117 0.005 0.000 1.081 59 I CA 4.435 65.739 61.300 0.006 0.000 1.353 59 I CB -0.200 37.803 38.000 0.005 0.000 1.054 59 I HN -0.453 7.675 8.210 0.006 0.086 0.407 60 S N 0.620 116.322 115.700 0.003 0.000 2.380 60 S HA -0.444 4.028 4.470 0.003 0.000 0.229 60 S C 2.460 177.062 174.600 0.004 0.000 1.043 60 S CA 3.506 61.708 58.200 0.003 0.000 1.038 60 S CB -0.204 62.997 63.200 0.002 0.000 0.872 60 S HN 0.705 8.889 8.310 0.003 0.127 0.456 61 S N 2.995 118.698 115.700 0.004 0.000 2.344 61 S HA -0.252 4.220 4.470 0.004 0.000 0.217 61 S C 2.451 177.055 174.600 0.006 0.000 1.033 61 S CA 3.236 61.438 58.200 0.004 0.000 1.017 61 S CB -0.255 62.948 63.200 0.004 0.000 0.941 61 S HN 0.176 8.375 8.310 0.004 0.113 0.430 62 V N 3.141 123.059 119.914 0.007 0.000 2.568 62 V HA -0.522 3.603 4.120 0.009 0.000 0.253 62 V C 1.331 177.430 176.094 0.008 0.000 1.072 62 V CA 3.881 66.186 62.300 0.009 0.000 1.084 62 V CB -0.214 31.616 31.823 0.011 0.000 0.676 62 V HN -0.300 7.894 8.190 0.007 0.000 0.469 63 M N 0.172 119.776 119.600 0.006 0.000 2.202 63 M HA -0.365 4.118 4.480 0.005 0.000 0.262 63 M C 1.194 177.498 176.300 0.006 0.000 1.063 63 M CA 3.434 58.738 55.300 0.005 0.000 1.097 63 M CB -0.161 32.441 32.600 0.004 0.000 1.382 63 M HN 0.615 8.686 8.290 0.006 0.223 0.413 64 L N -2.858 118.369 121.223 0.006 0.000 2.046 64 L HA -0.346 3.998 4.340 0.006 0.000 0.208 64 L C 1.775 178.650 176.870 0.007 0.000 1.077 64 L CA 2.686 57.530 54.840 0.006 0.000 0.747 64 L CB -0.579 41.483 42.059 0.005 0.000 0.896 64 L HN -0.236 7.851 8.230 0.006 0.146 0.432 65 V N -1.818 118.101 119.914 0.008 0.000 2.427 65 V HA -0.494 3.632 4.120 0.009 0.000 0.248 65 V C 1.597 177.698 176.094 0.011 0.000 1.051 65 V CA 3.749 66.054 62.300 0.009 0.000 1.048 65 V CB -0.220 31.610 31.823 0.010 0.000 0.666 65 V HN -0.579 7.510 8.190 0.008 0.106 0.456 66 M N -0.680 118.927 119.600 0.012 0.000 2.082 66 M HA -0.439 4.052 4.480 0.017 0.000 0.258 66 M C 2.740 179.049 176.300 0.016 0.000 1.069 66 M CA 4.248 59.557 55.300 0.014 0.000 1.102 66 M CB 0.181 32.788 32.600 0.011 0.000 1.336 66 M HN -0.412 7.798 8.290 0.010 0.087 0.404 67 I N -3.366 117.212 120.570 0.013 0.000 2.502 67 I HA -0.395 3.785 4.170 0.016 0.000 0.258 67 I C 0.566 176.690 176.117 0.012 0.000 1.172 67 I CA 3.273 64.581 61.300 0.013 0.000 1.430 67 I CB -0.356 37.650 38.000 0.010 0.000 1.086 67 I HN -0.280 7.936 8.210 0.011 0.000 0.440 68 V N -3.233 116.688 119.914 0.011 0.000 2.992 68 V HA -0.091 4.034 4.120 0.008 0.000 0.250 68 V C 0.577 176.677 176.094 0.011 0.000 1.090 68 V CA 1.969 64.275 62.300 0.010 0.000 1.101 68 V CB 0.730 32.558 31.823 0.008 0.000 0.743 68 V HN -0.203 7.798 8.190 0.011 0.195 0.468 69 E N -1.043 119.166 120.200 0.015 0.000 2.094 69 E HA -0.025 4.333 4.350 0.014 0.000 0.193 69 E C 1.664 178.279 176.600 0.025 0.000 0.950 69 E CA 1.829 58.240 56.400 0.018 0.000 0.842 69 E CB 0.911 30.623 29.700 0.020 0.000 0.816 69 E HN -0.397 7.836 8.360 0.016 0.136 0.465 70 I N 0.356 120.947 120.570 0.035 0.000 2.113 70 I HA -0.363 3.851 4.170 0.074 0.000 0.238 70 I C 2.907 179.052 176.117 0.046 0.000 1.070 70 I CA 3.891 65.225 61.300 0.057 0.000 1.332 70 I CB -0.058 37.978 38.000 0.061 0.000 1.044 70 I HN 0.585 8.696 8.210 0.030 0.117 0.402 71 L N 0.213 121.456 121.223 0.033 0.000 2.081 71 L HA -0.462 3.895 4.340 0.029 0.000 0.212 71 L C 1.440 178.318 176.870 0.013 0.000 1.080 71 L CA 3.822 58.676 54.840 0.024 0.000 0.754 71 L CB -0.296 41.773 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 -3.022 115.685 118.700 0.010 0.000 2.520 72 N HA -0.194 4.545 4.740 -0.001 0.000 0.185 72 N C 1.637 177.144 175.510 -0.006 0.000 1.068 72 N CA 2.476 55.527 53.050 0.002 0.000 0.911 72 N CB -0.656 37.833 38.487 0.002 0.000 0.961 72 N HN 0.412 8.712 8.380 0.014 0.088 0.446 73 S N 1.132 116.832 115.700 -0.000 0.000 2.398 73 S HA 0.001 4.452 4.470 -0.031 0.000 0.220 73 S C 0.922 175.498 174.600 -0.040 0.000 1.046 73 S CA 2.649 60.838 58.200 -0.020 0.000 0.953 73 S CB 0.093 63.292 63.200 -0.000 0.000 0.856 73 S HN 0.245 8.312 8.310 0.014 0.251 0.506 74 A N 2.798 125.610 122.820 -0.013 0.000 1.858 74 A HA -0.247 4.038 4.320 -0.057 0.000 0.216 74 A C 1.676 179.243 177.584 -0.029 0.000 1.190 74 A CA 3.124 55.148 52.037 -0.022 0.000 0.617 74 A CB -0.911 18.102 19.000 0.021 0.000 0.827 74 A HN 0.099 8.259 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 -0.519 3.641 4.170 -0.016 0.000 0.244 75 I C 1.431 177.532 176.117 -0.027 0.000 1.075 75 I CA 3.740 65.030 61.300 -0.017 0.000 1.332 75 I CB 0.089 38.084 38.000 -0.010 0.000 1.033 75 I HN 0.083 8.290 8.210 -0.005 0.000 0.410 76 E N -1.142 119.039 120.200 -0.031 0.000 2.299 76 E HA -0.225 4.106 4.350 -0.032 0.000 0.193 76 E C 1.674 178.241 176.600 -0.054 0.000 0.998 76 E CA 2.003 58.380 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 -0.501 7.843 8.360 -0.028 -0.001 0.492 77 A N 0.946 123.724 122.820 -0.071 0.000 1.865 77 A HA -0.265 3.988 4.320 -0.111 0.000 0.217 77 A C 1.954 179.487 177.584 -0.085 0.000 1.191 77 A CA 3.192 55.168 52.037 -0.101 0.000 0.623 77 A CB -0.912 18.003 19.000 -0.141 0.000 0.826 77 A HN 0.404 8.259 8.150 -0.064 0.256 0.444 78 V N -2.487 117.386 119.914 -0.069 0.000 2.453 78 V HA -0.411 3.668 4.120 -0.068 0.000 0.252 78 V C 1.090 177.154 176.094 -0.051 0.000 1.068 78 V CA 3.789 66.054 62.300 -0.059 0.000 1.070 78 V CB 0.326 32.122 31.823 -0.045 0.000 0.664 78 V HN -0.331 7.821 8.190 -0.063 0.000 0.461 79 V N -2.208 117.678 119.914 -0.046 0.000 3.052 79 V HA -0.192 3.907 4.120 -0.035 0.000 0.254 79 V C 0.806 176.875 176.094 -0.043 0.000 1.100 79 V CA 1.421 63.698 62.300 -0.039 0.000 1.112 79 V CB 0.412 32.215 31.823 -0.032 0.000 0.738 79 V HN -0.364 7.671 8.190 -0.047 0.127 0.469 80 D N 0.909 121.277 120.400 -0.053 0.000 1.992 80 D HA -0.139 4.474 4.640 -0.046 0.000 0.280 80 D C 1.298 177.563 176.300 -0.058 0.000 1.060 80 D CA 1.975 55.942 54.000 -0.055 0.000 0.877 80 D CB 0.766 41.526 40.800 -0.068 0.000 1.010 80 D HN -0.067 8.007 8.370 -0.059 0.260 0.385 81 R N -2.747 117.710 120.500 -0.072 0.000 2.290 81 R HA 0.056 4.363 4.340 -0.056 0.000 0.197 81 R C -0.154 176.098 176.300 -0.079 0.000 0.913 81 R CA -0.310 55.748 56.100 -0.070 0.000 1.040 81 R CB 0.583 30.838 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 -0.548 119.968 120.570 -0.091 0.000 3.563 82 I HA -0.338 3.767 4.170 -0.108 0.000 0.126 82 I C -1.063 174.986 176.117 -0.113 0.000 0.984 82 I CA 0.958 62.199 61.300 -0.098 0.000 2.746 82 I CB 0.121 38.075 38.000 -0.077 0.000 1.175 82 I HN -0.416 7.693 8.210 -0.092 0.045 0.343 83 G N 6.695 115.410 108.800 -0.141 0.000 4.632 83 G HA2 0.146 3.996 3.960 -0.183 0.000 0.244 83 G HA3 0.146 4.019 3.960 -0.145 0.000 0.244 83 G C -0.697 174.079 174.900 -0.207 0.000 1.070 83 G CA -0.281 44.717 45.100 -0.169 0.000 0.791 83 G HN 0.195 8.396 8.290 -0.149 0.000 0.544 84 S N 0.055 115.635 115.700 -0.200 0.000 2.589 84 S HA -0.129 4.262 4.470 -0.131 0.000 0.256 84 S C 0.043 174.480 174.600 -0.271 0.000 1.383 84 S CA 0.163 58.256 58.200 -0.180 0.000 0.983 84 S CB 0.576 63.695 63.200 -0.136 0.000 0.908 84 S HN -0.438 7.766 8.310 -0.177 0.000 0.572 85 E N 0.121 120.204 120.200 -0.195 0.000 2.425 85 E HA -0.155 4.077 4.350 -0.196 0.000 0.258 85 E C 1.138 177.567 176.600 -0.285 0.000 1.151 85 E CA 0.546 56.807 56.400 -0.231 0.000 0.958 85 E CB 0.328 29.890 29.700 -0.231 0.000 0.968 85 E HN 0.187 8.475 8.360 -0.120 0.000 0.451 86 Y N 0.038 120.248 120.300 -0.149 0.000 2.519 86 Y HA -0.021 4.530 4.550 0.003 0.000 0.287 86 Y C 1.120 177.097 175.900 0.128 0.000 1.128 86 Y CA 2.029 60.128 58.100 -0.002 0.000 1.282 86 Y CB 0.019 38.500 38.460 0.035 0.000 1.027 86 Y HN 0.450 8.803 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 -0.181 4.430 4.556 0.091 0.000 0.297 87 H C -0.075 175.284 175.328 0.053 0.000 1.092 87 H CA 0.272 56.373 56.048 0.088 0.000 1.309 87 H CB -1.347 28.456 29.762 0.068 0.000 1.382 87 H HN 0.003 8.172 8.280 -0.122 0.038 0.535 88 E N -1.526 118.759 120.200 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 1.069 57.511 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 -0.559 7.824 8.360 0.099 0.036 0.513 89 L N 3.414 124.669 121.223 0.055 0.000 1.573 89 L HA 0.020 4.381 4.340 0.035 0.000 0.168 89 L C 1.479 178.368 176.870 0.031 0.000 1.289 89 L CA 0.377 55.242 54.840 0.043 0.000 1.288 89 L CB 0.996 43.086 42.059 0.052 0.000 2.596 89 L HN 0.293 8.554 8.230 0.052 0.000 0.490 90 S N 1.438 117.158 115.700 0.033 0.000 3.048 90 S HA -0.094 4.387 4.470 0.019 0.000 0.254 90 S C 0.730 175.343 174.600 0.021 0.000 1.084 90 S CA -0.417 57.797 58.200 0.024 0.000 1.195 90 S CB -1.175 62.039 63.200 0.023 0.000 0.870 90 S HN 0.149 8.485 8.310 0.043 0.000 0.483 91 G N 1.163 109.974 108.800 0.019 0.000 2.953 91 G HA2 -0.394 3.574 3.960 0.013 0.000 0.421 91 G HA3 -0.394 3.574 3.960 0.013 0.000 0.421 91 G C -0.008 174.902 174.900 0.016 0.000 1.531 91 G CA 0.146 45.255 45.100 0.015 0.000 0.971 91 G HN -0.074 8.081 8.290 0.021 0.148 0.558 92 R N -0.170 120.338 120.500 0.012 0.000 2.210 92 R HA -0.141 4.208 4.340 0.015 0.000 0.203 92 R C 0.934 177.241 176.300 0.012 0.000 1.010 92 R CA 1.387 57.494 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 0.149 8.424 8.270 0.010 0.000 0.469 93 A N 0.778 123.605 122.820 0.011 0.000 1.858 93 A HA -0.204 4.122 4.320 0.010 0.000 0.216 93 A C 2.398 179.990 177.584 0.012 0.000 1.190 93 A CA 2.455 54.499 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 -1.965 118.443 120.400 0.013 0.000 2.211 94 K HA -0.317 4.011 4.320 0.013 0.000 0.203 94 K C 1.398 178.008 176.600 0.017 0.000 1.050 94 K CA 2.739 59.035 56.287 0.014 0.000 0.945 94 K CB -0.568 31.941 32.500 0.014 0.000 0.732 94 K HN -0.190 8.067 8.250 0.013 0.000 0.451 95 D N -0.168 120.244 120.400 0.020 0.000 2.191 95 D HA -0.319 4.339 4.640 0.029 0.000 0.195 95 D C 1.679 177.992 176.300 0.021 0.000 1.003 95 D CA 3.067 57.082 54.000 0.024 0.000 0.867 95 D CB -0.044 40.771 40.800 0.024 0.000 0.926 95 D HN -0.416 7.845 8.370 0.019 0.121 0.450 96 M N -1.232 118.378 119.600 0.018 0.000 2.123 96 M HA -0.120 4.370 4.480 0.017 0.000 0.263 96 M C 2.095 178.405 176.300 0.016 0.000 1.069 96 M CA 1.740 57.050 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 7.533 8.290 0.016 0.015 0.415 97 G N -1.792 107.017 108.800 0.015 0.000 2.408 97 G HA2 -0.359 3.609 3.960 0.014 0.000 0.217 97 G HA3 -0.359 3.608 3.960 0.013 0.000 0.217 97 G C 1.251 176.160 174.900 0.015 0.000 1.150 97 G CA 1.856 46.965 45.100 0.014 0.000 0.776 97 G HN -0.356 7.869 8.290 0.015 0.075 0.542 98 S N 2.016 117.726 115.700 0.017 0.000 2.407 98 S HA -0.435 4.044 4.470 0.015 0.000 0.235 98 S C 1.744 176.356 174.600 0.019 0.000 1.036 98 S CA 3.953 62.165 58.200 0.018 0.000 1.013 98 S CB -0.105 63.110 63.200 0.024 0.000 0.820 98 S HN 0.657 8.852 8.310 0.018 0.126 0.476 99 A N -0.396 122.435 122.820 0.020 0.000 1.887 99 A HA 0.032 4.363 4.320 0.020 0.000 0.212 99 A C 1.325 178.919 177.584 0.018 0.000 1.198 99 A CA 2.232 54.280 52.037 0.019 0.000 0.628 99 A CB -0.470 18.541 19.000 0.018 0.000 0.847 99 A HN -0.703 7.330 8.150 0.019 0.128 0.449 100 A N -1.431 121.400 122.820 0.018 0.000 2.076 100 A HA -0.278 4.053 4.320 0.020 0.000 0.220 100 A C 2.223 179.817 177.584 0.017 0.000 1.160 100 A CA 2.695 54.743 52.037 0.018 0.000 0.653 100 A CB -0.805 18.206 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 0.486 120.409 119.914 0.015 0.000 2.244 101 V HA -0.456 3.671 4.120 0.012 0.000 0.244 101 V C 1.613 177.716 176.094 0.015 0.000 1.042 101 V CA 4.052 66.360 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 0.196 8.342 8.190 0.016 0.052 0.446 102 L N -1.390 119.843 121.223 0.016 0.000 2.013 102 L HA -0.292 4.058 4.340 0.016 0.000 0.212 102 L C 2.007 178.889 176.870 0.020 0.000 1.073 102 L CA 3.239 58.090 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 -0.747 7.493 8.230 0.016 0.000 0.432 103 I N -6.290 114.293 120.570 0.022 0.000 2.617 103 I HA -0.240 3.946 4.170 0.027 0.000 0.256 103 I C 1.362 177.495 176.117 0.027 0.000 1.167 103 I CA 2.216 63.531 61.300 0.025 0.000 1.469 103 I CB -0.635 37.381 38.000 0.026 0.000 1.098 103 I HN -0.644 7.578 8.210 0.020 0.000 0.436 104 A N 1.603 124.437 122.820 0.023 0.000 1.940 104 A HA -0.406 3.929 4.320 0.025 0.000 0.221 104 A C 2.062 179.660 177.584 0.024 0.000 1.190 104 A CA 3.208 55.259 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 0.407 8.364 8.150 0.021 0.205 0.457 105 I N -3.480 117.104 120.570 0.022 0.000 2.315 105 I HA -0.450 3.731 4.170 0.019 0.000 0.248 105 I C 1.698 177.835 176.117 0.033 0.000 1.117 105 I CA 3.276 64.589 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 7.399 8.210 0.020 0.005 0.419 106 I N -2.353 118.238 120.570 0.035 0.000 2.141 106 I HA -0.323 3.874 4.170 0.046 0.000 0.236 106 I C 1.776 177.926 176.117 0.056 0.000 1.071 106 I CA 3.299 64.626 61.300 0.043 0.000 1.345 106 I CB -0.395 37.627 38.000 0.037 0.000 1.066 106 I HN -0.958 7.162 8.210 0.031 0.108 0.406 107 V N -1.205 118.740 119.914 0.052 0.000 2.217 107 V HA -0.564 3.597 4.120 0.067 0.000 0.248 107 V C 1.829 177.972 176.094 0.082 0.000 1.050 107 V CA 3.859 66.197 62.300 0.063 0.000 1.007 107 V CB -2.139 29.715 31.823 0.052 0.000 0.639 107 V HN 0.408 8.513 8.190 0.043 0.111 0.452 108 A N -1.106 121.755 122.820 0.067 0.000 2.038 108 A HA -0.374 3.990 4.320 0.074 0.000 0.224 108 A C 2.142 179.790 177.584 0.106 0.000 1.190 108 A CA 3.053 55.132 52.037 0.069 0.000 0.668 108 A CB -0.895 18.125 19.000 0.033 0.000 0.820 108 A HN -0.156 8.025 8.150 0.052 0.000 0.474 109 V N -1.609 118.370 119.914 0.108 0.000 2.365 109 V HA -0.192 4.030 4.120 0.171 0.000 0.232 109 V C 1.881 178.092 176.094 0.195 0.000 1.065 109 V CA 2.791 65.181 62.300 0.149 0.000 1.054 109 V CB 0.067 31.953 31.823 0.104 0.000 0.685 109 V HN -0.662 7.428 8.190 0.084 0.150 0.480 110 I N -0.706 119.947 120.570 0.138 0.000 2.315 110 I HA -0.477 3.775 4.170 0.136 0.000 0.251 110 I C 2.425 178.624 176.117 0.137 0.000 1.125 110 I CA 2.619 63.995 61.300 0.127 0.000 1.392 110 I CB -1.936 36.115 38.000 0.085 0.000 1.065 110 I HN 0.253 8.528 8.210 0.108 0.000 0.424 111 T N 1.165 115.805 114.554 0.143 0.000 2.720 111 T HA -0.380 4.034 4.350 0.108 0.000 0.268 111 T C 1.748 176.562 174.700 0.191 0.000 1.037 111 T CA 4.822 67.008 62.100 0.143 0.000 1.144 111 T CB -0.211 68.736 68.868 0.132 0.000 0.864 111 T HN 0.622 8.797 8.240 0.134 0.145 0.444 112 W N 1.349 122.680 121.300 0.052 0.000 2.518 112 W HA -0.149 4.542 4.660 0.051 0.000 0.273 112 W C 1.672 178.228 176.519 0.061 0.000 1.247 112 W CA 3.286 60.659 57.345 0.047 0.000 1.288 112 W CB -0.044 29.430 29.460 0.024 0.000 1.107 112 W HN -0.365 7.945 8.180 0.362 0.088 0.586 113 C N 1.656 121.011 119.300 0.092 0.000 2.473 113 C HA -0.408 3.921 4.460 -0.217 0.000 0.279 113 C C 2.037 177.064 174.990 0.062 0.000 1.250 113 C CA 3.039 62.052 59.018 -0.008 0.000 1.713 113 C CB -0.716 27.117 27.740 0.155 0.000 2.066 113 C HN -0.004 8.248 8.230 0.237 0.120 0.474 114 I N -0.826 119.827 120.570 0.139 0.000 2.226 114 I HA -0.367 3.996 4.170 0.321 0.000 0.245 114 I C 1.850 178.041 176.117 0.124 0.000 1.100 114 I CA 3.499 64.907 61.300 0.179 0.000 1.374 114 I CB -0.737 37.316 38.000 0.088 0.000 1.057 114 I HN 0.098 8.379 8.210 0.119 0.000 0.413 115 L N 0.030 121.270 121.223 0.029 0.000 2.079 115 L HA -0.231 4.141 4.340 0.053 0.000 0.210 115 L C 2.398 179.251 176.870 -0.028 0.000 1.081 115 L CA 3.087 57.934 54.840 0.011 0.000 0.752 115 L CB -0.227 41.842 42.059 0.017 0.000 0.896 115 L HN -0.522 7.724 8.230 0.026 0.000 0.433 116 L N 0.155 121.216 121.223 -0.270 0.000 2.046 116 L HA -0.220 3.902 4.340 -0.363 0.000 0.208 116 L C 1.963 178.736 176.870 -0.163 0.000 1.077 116 L CA 3.529 58.109 54.840 -0.434 0.000 0.747 116 L CB -0.166 41.307 42.059 -0.976 0.000 0.896 116 L HN -0.333 7.574 8.230 -0.365 0.104 0.432 117 W N -2.690 118.543 121.300 -0.112 0.000 2.387 117 W HA -0.273 4.387 4.660 0.000 0.000 0.272 117 W C 2.077 178.620 176.519 0.041 0.000 1.224 117 W CA 2.860 60.193 57.345 -0.019 0.000 1.210 117 W CB -0.656 28.785 29.460 -0.031 0.000 1.125 117 W HN -0.219 7.929 8.180 0.095 0.089 0.572 118 S N -0.985 114.857 115.700 0.237 0.000 2.419 118 S HA -0.370 4.166 4.470 0.110 0.000 0.235 118 S C 1.272 175.935 174.600 0.104 0.000 1.019 118 S CA 3.154 61.435 58.200 0.136 0.000 0.982 118 S CB -0.578 62.666 63.200 0.073 0.000 0.789 118 S HN -0.496 7.748 8.310 0.201 0.187 0.490 119 H N -0.652 118.428 119.070 0.018 0.000 2.387 119 H HA -0.210 4.363 4.556 0.029 0.000 0.299 119 H C -0.023 175.391 175.328 0.144 0.000 1.090 119 H CA 2.450 58.521 56.048 0.037 0.000 1.332 119 H CB 0.894 30.644 29.762 -0.020 0.000 1.386 119 H HN -0.154 8.224 8.280 0.415 0.151 0.516 120 F N -2.784 117.240 119.950 0.123 0.000 2.672 120 F HA 0.117 4.697 4.527 0.089 0.000 0.311 120 F C -2.211 173.728 175.800 0.231 0.000 1.113 120 F CA 0.197 58.262 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 -0.631 7.745 8.300 0.320 0.115 0.441 121 G N 0.000 108.661 108.800 -0.232 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 45.171 45.100 0.119 0.000 0.502 121 G HN 0.000 7.624 8.290 -1.110 0.000 0.925