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 1i4y_1_H DATA FIRST_RESID 1 DATA SEQUENCE GFPIPDPYVW DPSFRTFYSI IDDEHKTLFN GIFHLAIDDN ADNLGELRRC DATA SEQUENCE TGKHFLNEQV LMQASQYQFY DEHKKEHETF IHALDNWKGD VKWAKSWLVN DATA SEQUENCE HIKTIDFKYK GKI 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.685 174.900 -0.358 0.000 0.946 1 G CA 0.000 44.880 45.100 -0.366 0.000 0.502 2 F N 2.459 122.373 119.950 -0.061 0.000 2.382 2 F HA 0.520 5.049 4.527 0.002 0.000 0.331 2 F C -1.157 174.638 175.800 -0.008 0.000 1.121 2 F CA -2.420 55.541 58.000 -0.064 0.000 1.183 2 F CB 0.371 39.302 39.000 -0.116 0.000 1.207 2 F HN -0.137 8.163 8.300 -0.000 0.000 0.555 3 P HA 0.103 4.523 4.420 -0.000 0.000 0.269 3 P C -0.595 176.833 177.300 0.214 0.000 1.209 3 P CA -0.066 63.123 63.100 0.148 0.000 0.776 3 P CB 0.805 32.565 31.700 0.101 0.000 0.876 4 I N 4.529 125.224 120.570 0.208 0.000 2.312 4 I HA 0.174 4.346 4.170 0.002 0.000 0.291 4 I C -1.609 174.680 176.117 0.287 0.000 1.031 4 I CA -2.671 58.803 61.300 0.291 0.000 1.293 4 I CB 0.135 38.276 38.000 0.236 0.000 1.403 4 I HN 0.232 8.442 8.210 -0.000 0.000 0.484 5 P HA 0.098 4.518 4.420 -0.000 0.000 0.265 5 P C -0.659 176.804 177.300 0.271 0.000 1.193 5 P CA 0.063 63.294 63.100 0.219 0.000 0.765 5 P CB 1.213 32.964 31.700 0.086 0.000 0.823 6 D N 2.990 123.500 120.400 0.182 0.000 2.602 6 D HA 0.260 4.901 4.640 0.002 0.000 0.245 6 D C -2.044 174.338 176.300 0.137 0.000 1.325 6 D CA -1.675 52.433 54.000 0.181 0.000 0.952 6 D CB 0.836 41.719 40.800 0.138 0.000 1.317 6 D HN 0.222 8.592 8.370 -0.000 0.000 0.577 7 P HA 0.090 4.510 4.420 -0.000 0.000 0.269 7 P C -0.544 176.947 177.300 0.318 0.000 1.215 7 P CA -0.295 62.974 63.100 0.281 0.000 0.780 7 P CB 0.470 32.361 31.700 0.318 0.000 0.898 8 Y N 1.927 122.423 120.300 0.328 0.000 2.576 8 Y HA 0.288 4.839 4.550 0.002 0.000 0.348 8 Y C -0.429 175.679 175.900 0.346 0.000 1.212 8 Y CA 0.122 58.423 58.100 0.335 0.000 1.683 8 Y CB -0.145 38.502 38.460 0.313 0.000 1.484 8 Y HN 0.036 8.316 8.280 -0.000 0.000 0.477 9 V N 5.059 124.929 119.914 -0.072 0.000 2.925 9 V HA 0.139 4.260 4.120 0.002 0.000 0.311 9 V C -0.721 174.963 176.094 -0.684 0.000 1.104 9 V CA -1.620 60.554 62.300 -0.211 0.000 0.954 9 V CB 1.540 33.270 31.823 -0.155 0.000 1.022 9 V HN 0.693 8.883 8.190 -0.000 0.000 0.427 10 W N 3.605 124.263 121.300 -1.070 0.000 2.170 10 W HA 0.432 5.094 4.660 0.003 0.000 0.342 10 W C -0.027 176.097 176.519 -0.658 0.000 1.294 10 W CA 0.833 57.323 57.345 -1.425 0.000 1.246 10 W CB 0.561 29.546 29.460 -0.791 0.000 1.156 10 W HN 0.875 9.055 8.180 -0.000 0.000 0.572 11 D N 3.084 122.778 120.400 -1.176 0.000 2.596 11 D HA 0.373 5.014 4.640 0.002 0.000 0.234 11 D C -2.402 172.990 176.300 -1.513 0.000 1.181 11 D CA -1.766 51.704 54.000 -0.882 0.000 0.856 11 D CB 1.880 42.442 40.800 -0.397 0.000 1.498 11 D HN 0.052 8.422 8.370 -0.000 0.000 0.446 12 P HA -0.205 4.215 4.420 -0.000 0.000 0.219 12 P C 1.196 178.210 177.300 -0.477 0.000 1.144 12 P CA 1.744 64.456 63.100 -0.647 0.000 0.806 12 P CB 0.018 31.575 31.700 -0.239 0.000 0.771 13 S N -2.315 113.114 115.700 -0.452 0.000 2.507 13 S HA -0.084 4.387 4.470 0.002 0.000 0.235 13 S C 1.360 175.699 174.600 -0.435 0.000 0.988 13 S CA 0.741 58.704 58.200 -0.396 0.000 0.944 13 S CB -1.416 61.513 63.200 -0.451 0.000 0.762 13 S HN 0.080 8.390 8.310 -0.000 0.000 0.526 14 F N 1.645 121.346 119.950 -0.415 0.000 2.765 14 F HA 0.397 4.925 4.527 0.002 0.000 0.302 14 F C 1.283 177.244 175.800 0.269 0.000 1.111 14 F CA -0.684 57.222 58.000 -0.156 0.000 1.359 14 F CB 0.015 38.740 39.000 -0.459 0.000 1.097 14 F HN 0.068 8.368 8.300 -0.000 0.000 0.577 15 R N 1.224 121.835 120.500 0.185 0.000 2.480 15 R HA -0.014 4.327 4.340 0.002 0.000 0.303 15 R C 1.215 177.457 176.300 -0.097 0.000 0.985 15 R CA 0.876 57.029 56.100 0.088 0.000 1.051 15 R CB 0.524 30.617 30.300 -0.345 0.000 0.935 15 R HN 0.263 8.533 8.270 -0.000 0.000 0.410 16 T N 1.524 116.161 114.554 0.138 0.000 3.044 16 T HA 0.102 4.453 4.350 0.002 0.000 0.250 16 T C 0.595 175.408 174.700 0.188 0.000 1.081 16 T CA 0.085 62.330 62.100 0.241 0.000 1.040 16 T CB -0.041 69.243 68.868 0.693 0.000 0.962 16 T HN 0.732 8.972 8.240 -0.000 0.000 0.506 17 F N -0.756 119.182 119.950 -0.019 0.000 2.681 17 F HA -0.134 4.394 4.527 0.002 0.000 0.299 17 F C -0.701 174.898 175.800 -0.336 0.000 0.676 17 F CA -0.192 57.693 58.000 -0.192 0.000 1.496 17 F CB -2.577 36.248 39.000 -0.291 0.000 1.827 17 F HN 0.292 8.592 8.300 -0.000 0.000 0.328 18 Y N 0.307 120.704 120.300 0.163 0.000 2.575 18 Y HA 0.401 4.953 4.550 0.003 0.000 0.326 18 Y C 1.344 177.263 175.900 0.032 0.000 0.979 18 Y CA -0.641 57.514 58.100 0.092 0.000 1.286 18 Y CB 1.084 39.589 38.460 0.074 0.000 1.093 18 Y HN 0.103 8.383 8.280 -0.000 0.000 0.501 19 S N 1.558 117.325 115.700 0.112 0.000 2.381 19 S HA -0.306 4.166 4.470 0.002 0.000 0.230 19 S C 1.935 176.531 174.600 -0.007 0.000 1.052 19 S CA 1.966 60.182 58.200 0.025 0.000 1.068 19 S CB -0.357 62.851 63.200 0.013 0.000 0.918 19 S HN 0.641 8.951 8.310 -0.000 0.000 0.448 20 I N 1.932 122.519 120.570 0.027 0.000 2.252 20 I HA 0.020 4.191 4.170 0.002 0.000 0.245 20 I C 2.203 178.305 176.117 -0.026 0.000 1.102 20 I CA 0.706 62.003 61.300 -0.005 0.000 1.385 20 I CB -0.487 37.520 38.000 0.010 0.000 1.064 20 I HN 0.398 8.608 8.210 -0.000 0.000 0.414 21 I N 0.212 120.789 120.570 0.011 0.000 2.252 21 I HA -0.267 3.904 4.170 0.002 0.000 0.245 21 I C 1.904 177.853 176.117 -0.280 0.000 1.102 21 I CA 1.278 62.545 61.300 -0.054 0.000 1.385 21 I CB -0.584 37.459 38.000 0.072 0.000 1.064 21 I HN 0.197 8.407 8.210 -0.000 0.000 0.414 22 D N 0.899 121.227 120.400 -0.119 0.000 2.144 22 D HA -0.175 4.466 4.640 0.002 0.000 0.199 22 D C 1.710 177.755 176.300 -0.425 0.000 0.984 22 D CA 1.222 55.126 54.000 -0.160 0.000 0.834 22 D CB -0.344 40.415 40.800 -0.069 0.000 0.955 22 D HN 0.293 8.663 8.370 -0.000 0.000 0.465 23 D N 0.589 120.796 120.400 -0.320 0.000 2.178 23 D HA -0.087 4.555 4.640 0.002 0.000 0.202 23 D C 1.864 178.020 176.300 -0.241 0.000 0.974 23 D CA 0.624 54.438 54.000 -0.310 0.000 0.841 23 D CB -0.122 40.561 40.800 -0.195 0.000 0.953 23 D HN 0.398 8.768 8.370 -0.000 0.000 0.478 24 E N -0.436 119.639 120.200 -0.208 0.000 2.107 24 E HA -0.098 4.253 4.350 0.002 0.000 0.191 24 E C 1.841 178.316 176.600 -0.209 0.000 0.982 24 E CA 0.465 56.760 56.400 -0.175 0.000 0.809 24 E CB -0.100 29.556 29.700 -0.074 0.000 0.756 24 E HN 0.543 8.903 8.360 -0.000 0.000 0.459 25 H N 0.822 119.729 119.070 -0.271 0.000 2.387 25 H HA -0.046 4.511 4.556 0.002 0.000 0.299 25 H C 1.953 177.310 175.328 0.049 0.000 1.090 25 H CA 0.856 56.849 56.048 -0.091 0.000 1.332 25 H CB 0.188 30.057 29.762 0.179 0.000 1.386 25 H HN -0.022 8.258 8.280 -0.000 0.000 0.516 26 K N 0.020 120.350 120.400 -0.118 0.000 2.152 26 K HA -0.145 4.176 4.320 0.002 0.000 0.206 26 K C 2.414 179.038 176.600 0.040 0.000 1.048 26 K CA 1.796 58.005 56.287 -0.130 0.000 0.933 26 K CB -0.102 32.160 32.500 -0.396 0.000 0.721 26 K HN 0.433 8.683 8.250 -0.000 0.000 0.447 27 T N -0.568 113.986 114.554 0.000 0.000 2.904 27 T HA -0.017 4.334 4.350 0.002 0.000 0.267 27 T C 1.878 176.618 174.700 0.066 0.000 1.059 27 T CA 0.595 62.708 62.100 0.023 0.000 1.137 27 T CB -0.218 68.642 68.868 -0.014 0.000 0.879 27 T HN 0.068 8.308 8.240 -0.000 0.000 0.467 28 L N -1.087 120.174 121.223 0.064 0.000 2.109 28 L HA 0.121 4.462 4.340 0.002 0.000 0.207 28 L C 2.537 179.431 176.870 0.040 0.000 1.086 28 L CA 1.176 56.031 54.840 0.026 0.000 0.760 28 L CB -0.691 41.346 42.059 -0.038 0.000 0.910 28 L HN 0.177 8.407 8.230 -0.000 0.000 0.437 29 F N 0.758 120.727 119.950 0.033 0.000 2.102 29 F HA -0.220 4.308 4.527 0.002 0.000 0.298 29 F C 2.484 178.373 175.800 0.147 0.000 1.105 29 F CA 1.899 59.903 58.000 0.006 0.000 1.239 29 F CB -0.551 38.318 39.000 -0.219 0.000 0.991 29 F HN 0.149 8.449 8.300 -0.000 0.000 0.474 30 N N 0.107 118.963 118.700 0.260 0.000 2.149 30 N HA -0.127 4.614 4.740 0.002 0.000 0.188 30 N C 2.060 177.758 175.510 0.313 0.000 1.019 30 N CA 1.470 54.642 53.050 0.202 0.000 0.857 30 N CB -0.593 37.971 38.487 0.129 0.000 0.997 30 N HN 0.223 8.603 8.380 -0.000 0.000 0.426 31 G N 0.201 109.139 108.800 0.230 0.000 2.402 31 G HA2 -0.144 3.817 3.960 0.002 0.000 0.216 31 G HA3 -0.144 3.817 3.960 0.002 0.000 0.216 31 G C 1.524 176.531 174.900 0.180 0.000 1.162 31 G CA 0.670 45.880 45.100 0.185 0.000 0.777 31 G HN 0.359 8.649 8.290 -0.000 0.000 0.539 32 I N -0.460 120.233 120.570 0.206 0.000 2.439 32 I HA -0.003 4.168 4.170 0.002 0.000 0.251 32 I C 2.351 178.578 176.117 0.182 0.000 1.139 32 I CA 0.395 61.787 61.300 0.152 0.000 1.438 32 I CB -0.210 37.877 38.000 0.144 0.000 1.085 32 I HN 0.185 8.395 8.210 -0.000 0.000 0.427 33 F N 1.914 121.958 119.950 0.158 0.000 2.065 33 F HA -0.329 4.199 4.527 0.002 0.000 0.298 33 F C 2.503 178.252 175.800 -0.085 0.000 1.112 33 F CA 2.165 60.196 58.000 0.051 0.000 1.212 33 F CB -0.465 38.518 39.000 -0.029 0.000 0.975 33 F HN 0.086 8.386 8.300 -0.000 0.000 0.476 34 H N -0.639 118.622 119.070 0.317 0.000 2.423 34 H HA -0.115 4.442 4.556 0.002 0.000 0.297 34 H C 2.260 177.600 175.328 0.020 0.000 1.075 34 H CA 1.301 57.435 56.048 0.144 0.000 1.342 34 H CB -0.250 29.625 29.762 0.188 0.000 1.395 34 H HN 0.240 8.520 8.280 -0.000 0.000 0.530 35 L N 0.580 121.872 121.223 0.114 0.000 2.131 35 L HA -0.089 4.252 4.340 0.002 0.000 0.210 35 L C 2.140 179.037 176.870 0.044 0.000 1.092 35 L CA 1.571 56.438 54.840 0.044 0.000 0.759 35 L CB -0.952 41.085 42.059 -0.037 0.000 0.903 35 L HN 0.330 8.560 8.230 -0.000 0.000 0.435 36 A N -0.535 122.275 122.820 -0.017 0.000 2.014 36 A HA -0.093 4.228 4.320 0.002 0.000 0.218 36 A C 2.163 179.696 177.584 -0.084 0.000 1.163 36 A CA 0.994 52.999 52.037 -0.052 0.000 0.652 36 A CB -0.228 18.693 19.000 -0.132 0.000 0.808 36 A HN 0.457 8.607 8.150 -0.000 0.000 0.449 37 I N -1.307 119.189 120.570 -0.123 0.000 2.339 37 I HA 0.006 4.178 4.170 0.002 0.000 0.245 37 I C 0.059 176.170 176.117 -0.011 0.000 1.096 37 I CA 0.737 61.979 61.300 -0.097 0.000 1.408 37 I CB 0.219 38.140 38.000 -0.132 0.000 1.092 37 I HN 0.095 8.305 8.210 -0.000 0.000 0.423 38 D N 0.749 121.165 120.400 0.026 0.000 2.358 38 D HA 0.083 4.724 4.640 0.002 0.000 0.253 38 D C -1.176 175.158 176.300 0.057 0.000 1.288 38 D CA -0.313 53.714 54.000 0.043 0.000 0.950 38 D CB 0.869 41.699 40.800 0.049 0.000 1.197 38 D HN -0.069 8.301 8.370 -0.000 0.000 0.550 39 D N 3.126 123.570 120.400 0.072 0.000 2.551 39 D HA 0.070 4.711 4.640 0.002 0.000 0.223 39 D C -0.104 176.254 176.300 0.097 0.000 1.144 39 D CA -0.032 54.037 54.000 0.115 0.000 1.025 39 D CB -0.243 40.668 40.800 0.185 0.000 1.085 39 D HN 0.525 8.895 8.370 -0.000 0.000 0.506 40 N N -0.465 118.264 118.700 0.049 0.000 2.890 40 N HA 0.521 5.262 4.740 0.002 0.000 0.317 40 N C 0.861 176.370 175.510 -0.002 0.000 1.355 40 N CA -0.942 52.126 53.050 0.031 0.000 0.803 40 N CB 1.024 39.523 38.487 0.019 0.000 1.465 40 N HN -0.068 8.312 8.380 -0.000 0.000 0.591 41 A N 0.041 122.858 122.820 -0.006 0.000 1.933 41 A HA -0.175 4.147 4.320 0.002 0.000 0.218 41 A C 1.558 179.112 177.584 -0.049 0.000 1.175 41 A CA 1.507 53.526 52.037 -0.028 0.000 0.628 41 A CB -0.755 18.235 19.000 -0.017 0.000 0.814 41 A HN 0.791 8.941 8.150 -0.000 0.000 0.444 42 D N 0.185 120.562 120.400 -0.038 0.000 2.097 42 D HA -0.134 4.507 4.640 0.002 0.000 0.197 42 D C 1.336 177.602 176.300 -0.057 0.000 0.984 42 D CA 1.324 55.297 54.000 -0.044 0.000 0.826 42 D CB -0.339 40.440 40.800 -0.035 0.000 0.973 42 D HN 0.368 8.738 8.370 -0.000 0.000 0.460 43 N N 0.859 119.530 118.700 -0.049 0.000 2.270 43 N HA -0.094 4.647 4.740 0.002 0.000 0.181 43 N C 1.950 177.397 175.510 -0.106 0.000 1.016 43 N CA 0.206 53.229 53.050 -0.045 0.000 0.870 43 N CB -0.333 38.159 38.487 0.008 0.000 0.979 43 N HN 0.155 8.535 8.380 -0.000 0.000 0.431 44 L N 0.977 122.103 121.223 -0.163 0.000 2.093 44 L HA 0.085 4.426 4.340 0.002 0.000 0.208 44 L C 2.017 178.754 176.870 -0.221 0.000 1.085 44 L CA 1.557 56.223 54.840 -0.291 0.000 0.755 44 L CB -1.032 40.823 42.059 -0.340 0.000 0.904 44 L HN 0.120 8.350 8.230 -0.000 0.000 0.435 45 G N -1.252 107.461 108.800 -0.144 0.000 2.422 45 G HA2 -0.309 3.652 3.960 0.002 0.000 0.218 45 G HA3 -0.309 3.652 3.960 0.002 0.000 0.218 45 G C 1.479 176.319 174.900 -0.101 0.000 1.146 45 G CA 0.843 45.875 45.100 -0.113 0.000 0.769 45 G HN 0.446 8.736 8.290 -0.000 0.000 0.547 46 E N 0.031 120.178 120.200 -0.087 0.000 2.051 46 E HA -0.089 4.262 4.350 0.002 0.000 0.192 46 E C 2.322 178.880 176.600 -0.070 0.000 0.991 46 E CA 0.726 57.088 56.400 -0.065 0.000 0.799 46 E CB -0.432 29.241 29.700 -0.046 0.000 0.748 46 E HN 0.265 8.625 8.360 -0.000 0.000 0.449 47 L N 0.630 121.798 121.223 -0.091 0.000 2.017 47 L HA -0.109 4.232 4.340 0.002 0.000 0.208 47 L C 2.349 179.130 176.870 -0.149 0.000 1.073 47 L CA 1.888 56.665 54.840 -0.104 0.000 0.745 47 L CB -0.681 41.285 42.059 -0.154 0.000 0.894 47 L HN 0.039 8.269 8.230 -0.000 0.000 0.432 48 R N 0.063 120.450 120.500 -0.189 0.000 2.083 48 R HA -0.201 4.141 4.340 0.002 0.000 0.237 48 R C 2.555 178.771 176.300 -0.140 0.000 1.137 48 R CA 2.145 58.129 56.100 -0.193 0.000 0.951 48 R CB -0.634 29.555 30.300 -0.185 0.000 0.851 48 R HN 0.511 8.781 8.270 -0.000 0.000 0.434 49 R N -0.672 119.766 120.500 -0.103 0.000 2.070 49 R HA -0.122 4.219 4.340 0.002 0.000 0.233 49 R C 2.167 178.425 176.300 -0.070 0.000 1.137 49 R CA 2.028 58.084 56.100 -0.073 0.000 0.945 49 R CB -0.790 29.477 30.300 -0.055 0.000 0.845 49 R HN 0.362 8.632 8.270 -0.000 0.000 0.430 50 C N 0.252 119.512 119.300 -0.067 0.000 2.413 50 C HA -0.067 4.395 4.460 0.002 0.000 0.277 50 C C 2.666 177.607 174.990 -0.083 0.000 1.265 50 C CA 1.335 60.323 59.018 -0.050 0.000 1.752 50 C CB -0.925 26.795 27.740 -0.034 0.000 1.998 50 C HN 0.628 8.858 8.230 -0.000 0.000 0.489 51 T N 0.334 114.785 114.554 -0.172 0.000 2.770 51 T HA -0.013 4.338 4.350 0.002 0.000 0.263 51 T C 2.051 176.469 174.700 -0.470 0.000 1.039 51 T CA 1.686 63.542 62.100 -0.406 0.000 1.142 51 T CB -0.581 68.056 68.868 -0.385 0.000 0.868 51 T HN 0.661 8.901 8.240 -0.000 0.000 0.435 52 G N 1.797 110.464 108.800 -0.222 0.000 2.418 52 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 52 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 52 G C 1.620 176.504 174.900 -0.026 0.000 1.158 52 G CA 0.720 45.768 45.100 -0.087 0.000 0.771 52 G HN 0.317 8.607 8.290 -0.000 0.000 0.545 53 K N 0.493 120.876 120.400 -0.028 0.000 2.025 53 K HA -0.150 4.171 4.320 0.002 0.000 0.207 53 K C 2.185 178.815 176.600 0.050 0.000 1.049 53 K CA 1.740 58.036 56.287 0.015 0.000 0.933 53 K CB -0.541 31.966 32.500 0.012 0.000 0.714 53 K HN 0.422 8.672 8.250 -0.000 0.000 0.438 54 H N 0.122 119.170 119.070 -0.037 0.000 2.321 54 H HA -0.106 4.452 4.556 0.002 0.000 0.300 54 H C 1.814 177.252 175.328 0.183 0.000 1.087 54 H CA 2.134 58.205 56.048 0.039 0.000 1.319 54 H CB -0.350 29.428 29.762 0.027 0.000 1.379 54 H HN 0.085 8.365 8.280 -0.000 0.000 0.501 55 F N -0.039 119.738 119.950 -0.287 0.000 2.126 55 F HA -0.124 4.404 4.527 0.001 0.000 0.299 55 F C 2.510 178.229 175.800 -0.136 0.000 1.096 55 F CA 1.003 58.743 58.000 -0.433 0.000 1.255 55 F CB -1.297 37.459 39.000 -0.406 0.000 0.997 55 F HN 0.277 8.577 8.300 -0.000 0.000 0.479 56 L N 0.624 121.934 121.223 0.145 0.000 1.994 56 L HA -0.212 4.130 4.340 0.002 0.000 0.208 56 L C 1.934 178.847 176.870 0.072 0.000 1.071 56 L CA 1.954 56.866 54.840 0.121 0.000 0.745 56 L CB -1.102 41.012 42.059 0.092 0.000 0.892 56 L HN 0.108 8.338 8.230 -0.000 0.000 0.431 57 N N -0.944 117.773 118.700 0.027 0.000 2.104 57 N HA -0.253 4.489 4.740 0.002 0.000 0.190 57 N C 1.768 177.256 175.510 -0.036 0.000 1.024 57 N CA 1.315 54.367 53.050 0.003 0.000 0.853 57 N CB -0.178 38.320 38.487 0.019 0.000 1.008 57 N HN 0.492 8.872 8.380 -0.000 0.000 0.424 58 E N 1.203 121.350 120.200 -0.088 0.000 2.110 58 E HA -0.215 4.137 4.350 0.002 0.000 0.193 58 E C 1.826 178.394 176.600 -0.055 0.000 0.988 58 E CA 0.992 57.322 56.400 -0.117 0.000 0.804 58 E CB 0.160 29.780 29.700 -0.133 0.000 0.745 58 E HN 0.413 8.773 8.360 -0.000 0.000 0.458 59 Q N -0.258 119.594 119.800 0.088 0.000 2.119 59 Q HA -0.122 4.219 4.340 0.002 0.000 0.201 59 Q C 2.290 178.384 176.000 0.156 0.000 0.972 59 Q CA 1.352 57.306 55.803 0.251 0.000 0.847 59 Q CB 0.174 29.120 28.738 0.348 0.000 0.903 59 Q HN 0.191 8.461 8.270 -0.000 0.000 0.433 60 V N 0.876 120.822 119.914 0.053 0.000 2.343 60 V HA -0.246 3.876 4.120 0.002 0.000 0.247 60 V C 2.118 178.170 176.094 -0.071 0.000 1.051 60 V CA 1.404 63.697 62.300 -0.012 0.000 1.036 60 V CB -0.431 31.387 31.823 -0.009 0.000 0.654 60 V HN 0.322 8.512 8.190 -0.000 0.000 0.451 61 L N -0.797 120.358 121.223 -0.113 0.000 2.083 61 L HA -0.134 4.207 4.340 0.002 0.000 0.209 61 L C 2.233 178.972 176.870 -0.220 0.000 1.083 61 L CA 1.931 56.655 54.840 -0.194 0.000 0.752 61 L CB -0.450 41.428 42.059 -0.301 0.000 0.899 61 L HN 0.236 8.466 8.230 -0.000 0.000 0.433 62 M N -1.559 117.928 119.600 -0.188 0.000 2.132 62 M HA -0.215 4.267 4.480 0.002 0.000 0.263 62 M C 2.185 178.454 176.300 -0.052 0.000 1.065 62 M CA 1.638 56.875 55.300 -0.104 0.000 1.122 62 M CB -0.348 32.308 32.600 0.093 0.000 1.365 62 M HN 0.310 8.600 8.290 -0.000 0.000 0.411 63 Q N -0.026 119.678 119.800 -0.159 0.000 2.291 63 Q HA -0.065 4.276 4.340 0.002 0.000 0.205 63 Q C 2.111 178.024 176.000 -0.145 0.000 0.970 63 Q CA 1.207 56.851 55.803 -0.265 0.000 0.876 63 Q CB -0.237 28.293 28.738 -0.347 0.000 0.935 63 Q HN 0.552 8.822 8.270 -0.000 0.000 0.455 64 A N 0.335 123.090 122.820 -0.109 0.000 2.019 64 A HA -0.096 4.225 4.320 0.002 0.000 0.219 64 A C 1.874 179.423 177.584 -0.058 0.000 1.164 64 A CA 1.371 53.360 52.037 -0.079 0.000 0.644 64 A CB 0.075 19.028 19.000 -0.078 0.000 0.805 64 A HN 0.173 8.323 8.150 -0.000 0.000 0.449 65 S N -0.968 114.702 115.700 -0.049 0.000 2.650 65 S HA 0.220 4.691 4.470 0.002 0.000 0.240 65 S C -0.138 174.463 174.600 0.002 0.000 1.007 65 S CA -0.248 57.944 58.200 -0.014 0.000 0.984 65 S CB 0.166 63.370 63.200 0.007 0.000 0.910 65 S HN 0.586 8.896 8.310 -0.000 0.000 0.509 66 Q N 0.702 120.483 119.800 -0.031 0.000 2.452 66 Q HA -0.244 4.097 4.340 0.002 0.000 0.318 66 Q C -0.528 175.479 176.000 0.012 0.000 1.386 66 Q CA 0.277 56.051 55.803 -0.048 0.000 0.872 66 Q CB -1.759 26.944 28.738 -0.058 0.000 1.151 66 Q HN 0.779 9.049 8.270 -0.000 0.000 0.417 67 Y N 0.806 121.070 120.300 -0.060 0.000 2.865 67 Y HA -0.240 4.311 4.550 0.001 0.000 0.338 67 Y C 1.650 177.532 175.900 -0.029 0.000 1.269 67 Y CA 1.268 59.368 58.100 -0.000 0.000 1.585 67 Y CB 0.474 38.992 38.460 0.097 0.000 1.224 67 Y HN 0.411 8.691 8.280 -0.000 0.000 0.554 68 Q N 4.477 123.906 119.800 -0.619 0.000 2.112 68 Q HA -0.219 4.122 4.340 0.002 0.000 0.206 68 Q C 0.229 175.674 176.000 -0.926 0.000 0.987 68 Q CA 1.814 57.118 55.803 -0.832 0.000 0.858 68 Q CB -0.155 27.910 28.738 -1.121 0.000 0.905 68 Q HN 0.813 9.083 8.270 -0.000 0.000 0.420 69 F N -0.462 118.955 119.950 -0.888 0.000 2.916 69 F HA 0.154 4.683 4.527 0.002 0.000 0.294 69 F C 0.821 176.577 175.800 -0.074 0.000 1.189 69 F CA -0.737 57.005 58.000 -0.430 0.000 1.369 69 F CB -0.029 38.792 39.000 -0.299 0.000 0.961 69 F HN 0.137 8.437 8.300 -0.000 0.000 0.508 70 Y N 1.137 121.451 120.300 0.023 0.000 2.145 70 Y HA -0.249 4.302 4.550 0.002 0.000 0.286 70 Y C 1.981 177.995 175.900 0.190 0.000 1.145 70 Y CA 1.777 60.026 58.100 0.249 0.000 1.148 70 Y CB -0.045 38.507 38.460 0.154 0.000 0.981 70 Y HN 0.055 8.335 8.280 -0.000 0.000 0.507 71 D N 0.259 120.745 120.400 0.143 0.000 2.103 71 D HA -0.234 4.408 4.640 0.002 0.000 0.190 71 D C 2.024 178.324 176.300 -0.001 0.000 0.997 71 D CA 1.894 55.918 54.000 0.040 0.000 0.833 71 D CB -0.520 40.348 40.800 0.114 0.000 0.961 71 D HN 0.407 8.777 8.370 -0.000 0.000 0.447 72 E N 0.093 120.336 120.200 0.072 0.000 2.118 72 E HA -0.202 4.149 4.350 0.002 0.000 0.195 72 E C 1.986 178.604 176.600 0.030 0.000 0.992 72 E CA 1.399 57.831 56.400 0.053 0.000 0.804 72 E CB -0.381 29.354 29.700 0.058 0.000 0.741 72 E HN 0.536 8.896 8.360 -0.000 0.000 0.458 73 H N -0.245 118.797 119.070 -0.045 0.000 2.321 73 H HA -0.039 4.519 4.556 0.002 0.000 0.300 73 H C 2.045 177.146 175.328 -0.379 0.000 1.087 73 H CA 1.935 57.902 56.048 -0.134 0.000 1.319 73 H CB 0.088 29.840 29.762 -0.017 0.000 1.379 73 H HN 0.080 8.360 8.280 -0.000 0.000 0.501 74 K N 0.372 120.622 120.400 -0.249 0.000 2.103 74 K HA -0.159 4.162 4.320 0.002 0.000 0.207 74 K C 1.793 178.348 176.600 -0.074 0.000 1.048 74 K CA 1.349 57.461 56.287 -0.293 0.000 0.930 74 K CB 0.178 32.411 32.500 -0.445 0.000 0.716 74 K HN 0.150 8.400 8.250 -0.000 0.000 0.444 75 K N 0.897 121.280 120.400 -0.029 0.000 2.097 75 K HA -0.111 4.210 4.320 0.002 0.000 0.206 75 K C 1.931 178.599 176.600 0.114 0.000 1.049 75 K CA 1.112 57.427 56.287 0.047 0.000 0.933 75 K CB -0.126 32.402 32.500 0.045 0.000 0.717 75 K HN 0.285 8.535 8.250 -0.000 0.000 0.442 76 E N 0.441 120.710 120.200 0.115 0.000 2.051 76 E HA -0.153 4.198 4.350 0.002 0.000 0.192 76 E C 2.169 178.991 176.600 0.370 0.000 0.991 76 E CA 1.073 57.643 56.400 0.284 0.000 0.799 76 E CB -0.431 29.416 29.700 0.245 0.000 0.748 76 E HN 0.576 8.936 8.360 -0.000 0.000 0.449 77 H N 0.764 119.837 119.070 0.005 0.000 2.319 77 H HA -0.104 4.453 4.556 0.001 0.000 0.297 77 H C 2.175 177.546 175.328 0.071 0.000 1.097 77 H CA 1.181 57.024 56.048 -0.342 0.000 1.285 77 H CB 0.136 29.573 29.762 -0.541 0.000 1.368 77 H HN 0.251 8.531 8.280 -0.000 0.000 0.495 78 E N -0.278 120.065 120.200 0.238 0.000 2.118 78 E HA -0.204 4.147 4.350 0.002 0.000 0.195 78 E C 2.588 179.320 176.600 0.219 0.000 0.992 78 E CA 1.335 57.862 56.400 0.212 0.000 0.804 78 E CB -0.216 29.570 29.700 0.142 0.000 0.741 78 E HN 0.645 9.005 8.360 -0.000 0.000 0.458 79 T N 0.705 115.398 114.554 0.231 0.000 2.708 79 T HA -0.190 4.161 4.350 0.002 0.000 0.266 79 T C 1.660 176.502 174.700 0.237 0.000 1.037 79 T CA 1.257 63.506 62.100 0.248 0.000 1.146 79 T CB -0.459 68.409 68.868 -0.000 0.000 0.865 79 T HN 0.018 8.258 8.240 -0.000 0.000 0.435 80 F N 1.479 121.347 119.950 -0.137 0.000 2.146 80 F HA 0.012 4.540 4.527 0.001 0.000 0.298 80 F C 2.117 177.890 175.800 -0.046 0.000 1.096 80 F CA 0.380 58.139 58.000 -0.402 0.000 1.275 80 F CB -0.210 38.135 39.000 -1.092 0.000 1.008 80 F HN 0.102 8.402 8.300 -0.000 0.000 0.480 81 I N 0.048 120.692 120.570 0.124 0.000 2.163 81 I HA -0.338 3.833 4.170 0.002 0.000 0.243 81 I C 2.474 178.586 176.117 -0.008 0.000 1.085 81 I CA 2.034 63.351 61.300 0.027 0.000 1.347 81 I CB -1.755 36.346 38.000 0.169 0.000 1.044 81 I HN 0.261 8.471 8.210 -0.000 0.000 0.408 82 H N 1.166 120.235 119.070 -0.001 0.000 2.387 82 H HA -0.099 4.457 4.556 0.001 0.000 0.299 82 H C 2.151 177.457 175.328 -0.038 0.000 1.099 82 H CA 1.996 58.040 56.048 -0.006 0.000 1.315 82 H CB 0.168 29.945 29.762 0.025 0.000 1.380 82 H HN 0.295 8.575 8.280 -0.000 0.000 0.513 83 A N 0.386 123.207 122.820 0.001 0.000 1.898 83 A HA -0.053 4.268 4.320 0.002 0.000 0.216 83 A C 2.432 180.017 177.584 0.003 0.000 1.181 83 A CA 1.320 53.326 52.037 -0.051 0.000 0.620 83 A CB -0.644 18.366 19.000 0.017 0.000 0.819 83 A HN 0.475 8.625 8.150 -0.000 0.000 0.442 84 L N -0.599 120.522 121.223 -0.169 0.000 2.156 84 L HA -0.113 4.228 4.340 0.002 0.000 0.208 84 L C 1.336 178.128 176.870 -0.129 0.000 1.095 84 L CA 1.073 55.773 54.840 -0.234 0.000 0.770 84 L CB -0.518 41.236 42.059 -0.509 0.000 0.914 84 L HN 0.253 8.483 8.230 -0.000 0.000 0.439 85 D N -0.126 120.185 120.400 -0.148 0.000 2.355 85 D HA -0.018 4.623 4.640 0.002 0.000 0.218 85 D C 0.512 176.725 176.300 -0.145 0.000 1.004 85 D CA 0.655 54.574 54.000 -0.135 0.000 0.880 85 D CB 0.104 40.826 40.800 -0.131 0.000 0.911 85 D HN 0.303 8.673 8.370 -0.000 0.000 0.528 86 N N 0.293 118.899 118.700 -0.157 0.000 2.646 86 N HA -0.022 4.719 4.740 0.002 0.000 0.296 86 N C -0.790 174.687 175.510 -0.055 0.000 1.886 86 N CA -0.324 52.632 53.050 -0.157 0.000 0.855 86 N CB 0.757 39.049 38.487 -0.325 0.000 1.336 86 N HN 0.212 8.592 8.380 -0.000 0.000 0.496 87 W N 1.659 122.845 121.300 -0.190 0.000 2.308 87 W HA 0.068 4.730 4.660 0.002 0.000 0.324 87 W C 0.481 176.923 176.519 -0.128 0.000 1.387 87 W CA 0.337 57.587 57.345 -0.159 0.000 1.250 87 W CB 0.599 29.981 29.460 -0.131 0.000 1.257 87 W HN 0.215 8.395 8.180 -0.000 0.000 0.554 88 K N 3.835 123.732 120.400 -0.839 0.000 2.469 88 K HA 0.324 4.645 4.320 0.002 0.000 0.204 88 K C 0.870 176.959 176.600 -0.851 0.000 1.047 88 K CA 0.366 56.255 56.287 -0.663 0.000 1.072 88 K CB 0.152 32.376 32.500 -0.460 0.000 0.863 88 K HN 1.095 9.345 8.250 -0.000 0.000 0.530 89 G N 0.922 108.766 108.800 -1.593 0.000 2.143 89 G HA2 -0.223 3.739 3.960 0.002 0.000 0.248 89 G HA3 -0.223 3.739 3.960 0.002 0.000 0.248 89 G C -0.067 174.494 174.900 -0.564 0.000 0.991 89 G CA 0.160 44.746 45.100 -0.858 0.000 0.689 89 G HN 0.536 8.826 8.290 -0.000 0.000 0.522 90 D N 0.637 120.551 120.400 -0.811 0.000 2.558 90 D HA 0.562 5.203 4.640 0.002 0.000 0.221 90 D C 1.870 178.244 176.300 0.123 0.000 1.143 90 D CA 0.660 54.509 54.000 -0.251 0.000 1.010 90 D CB 0.301 40.975 40.800 -0.210 0.000 1.068 90 D HN 0.619 8.989 8.370 -0.000 0.000 0.511 91 V N 4.076 124.126 119.914 0.227 0.000 2.427 91 V HA -0.250 3.871 4.120 0.002 0.000 0.248 91 V C 2.299 178.514 176.094 0.201 0.000 1.051 91 V CA 1.605 64.108 62.300 0.338 0.000 1.048 91 V CB -0.443 31.506 31.823 0.210 0.000 0.666 91 V HN 0.302 8.492 8.190 -0.000 0.000 0.456 92 K N -1.238 119.248 120.400 0.144 0.000 2.097 92 K HA -0.221 4.100 4.320 0.002 0.000 0.206 92 K C 1.920 178.622 176.600 0.171 0.000 1.049 92 K CA 1.893 58.242 56.287 0.103 0.000 0.933 92 K CB -0.305 32.249 32.500 0.091 0.000 0.717 92 K HN 0.873 9.123 8.250 -0.000 0.000 0.442 93 W N 1.490 122.849 121.300 0.098 0.000 2.379 93 W HA -0.186 4.475 4.660 0.001 0.000 0.307 93 W C 2.157 178.845 176.519 0.281 0.000 1.200 93 W CA 1.973 59.416 57.345 0.164 0.000 1.297 93 W CB -0.304 29.235 29.460 0.131 0.000 1.140 93 W HN 0.046 8.226 8.180 -0.000 0.000 0.507 94 A N 0.702 123.756 122.820 0.391 0.000 1.902 94 A HA -0.214 4.107 4.320 0.002 0.000 0.217 94 A C 1.967 179.575 177.584 0.039 0.000 1.181 94 A CA 2.045 54.253 52.037 0.286 0.000 0.623 94 A CB -0.777 18.581 19.000 0.597 0.000 0.818 94 A HN 0.386 8.536 8.150 -0.000 0.000 0.443 95 K N 0.224 120.579 120.400 -0.076 0.000 2.063 95 K HA -0.147 4.174 4.320 0.002 0.000 0.208 95 K C 2.444 179.021 176.600 -0.038 0.000 1.048 95 K CA 1.786 57.883 56.287 -0.317 0.000 0.928 95 K CB -0.216 31.966 32.500 -0.530 0.000 0.713 95 K HN 0.691 8.941 8.250 -0.000 0.000 0.442 96 S N -0.164 115.512 115.700 -0.040 0.000 2.414 96 S HA -0.158 4.313 4.470 0.002 0.000 0.227 96 S C 1.779 176.309 174.600 -0.116 0.000 1.022 96 S CA 0.349 58.538 58.200 -0.019 0.000 0.958 96 S CB -0.628 62.567 63.200 -0.008 0.000 0.797 96 S HN 0.507 8.817 8.310 -0.000 0.000 0.493 97 W N 1.882 122.906 121.300 -0.460 0.000 2.335 97 W HA -0.049 4.612 4.660 0.002 0.000 0.311 97 W C 2.023 178.299 176.519 -0.405 0.000 1.213 97 W CA 1.235 58.243 57.345 -0.560 0.000 1.274 97 W CB -0.495 28.355 29.460 -1.016 0.000 1.148 97 W HN 0.331 8.511 8.180 -0.000 0.000 0.498 98 L N 0.174 121.348 121.223 -0.081 0.000 2.017 98 L HA -0.176 4.165 4.340 0.002 0.000 0.208 98 L C 2.290 179.024 176.870 -0.228 0.000 1.073 98 L CA 2.053 56.783 54.840 -0.184 0.000 0.745 98 L CB -1.352 40.545 42.059 -0.270 0.000 0.894 98 L HN -0.043 8.187 8.230 -0.000 0.000 0.432 99 V N 0.294 120.155 119.914 -0.089 0.000 2.287 99 V HA -0.345 3.776 4.120 0.002 0.000 0.248 99 V C 2.259 178.336 176.094 -0.028 0.000 1.053 99 V CA 2.357 64.730 62.300 0.122 0.000 1.027 99 V CB -0.937 31.057 31.823 0.286 0.000 0.646 99 V HN 0.548 8.738 8.190 -0.000 0.000 0.447 100 N N -0.958 117.675 118.700 -0.112 0.000 2.216 100 N HA -0.150 4.591 4.740 0.002 0.000 0.183 100 N C 1.808 177.101 175.510 -0.362 0.000 1.017 100 N CA 1.213 54.179 53.050 -0.140 0.000 0.861 100 N CB -0.343 38.072 38.487 -0.120 0.000 0.986 100 N HN 0.673 9.053 8.380 -0.000 0.000 0.428 101 H N 0.575 119.237 119.070 -0.680 0.000 2.319 101 H HA 0.025 4.582 4.556 0.002 0.000 0.299 101 H C 1.751 176.810 175.328 -0.449 0.000 1.092 101 H CA 1.603 57.194 56.048 -0.763 0.000 1.302 101 H CB -0.138 28.893 29.762 -1.218 0.000 1.373 101 H HN 0.164 8.444 8.280 -0.000 0.000 0.497 102 I N 0.245 120.607 120.570 -0.347 0.000 2.163 102 I HA -0.238 3.933 4.170 0.002 0.000 0.240 102 I C 2.265 177.961 176.117 -0.702 0.000 1.081 102 I CA 1.538 62.641 61.300 -0.328 0.000 1.353 102 I CB -0.256 37.663 38.000 -0.135 0.000 1.054 102 I HN 0.246 8.456 8.210 -0.000 0.000 0.407 103 K N -0.017 119.817 120.400 -0.944 0.000 2.288 103 K HA -0.103 4.218 4.320 0.002 0.000 0.201 103 K C 1.937 178.027 176.600 -0.850 0.000 1.048 103 K CA 1.840 57.197 56.287 -1.549 0.000 0.956 103 K CB -0.076 31.244 32.500 -1.967 0.000 0.746 103 K HN 0.543 8.793 8.250 -0.000 0.000 0.461 104 T N -1.978 112.298 114.554 -0.464 0.000 3.056 104 T HA 0.123 4.474 4.350 0.002 0.000 0.243 104 T C 1.783 176.327 174.700 -0.260 0.000 0.995 104 T CA -0.170 61.807 62.100 -0.206 0.000 1.091 104 T CB 0.140 68.953 68.868 -0.092 0.000 0.990 104 T HN -0.153 8.087 8.240 -0.000 0.000 0.464 105 I N 2.227 122.526 120.570 -0.452 0.000 2.499 105 I HA 0.132 4.303 4.170 0.002 0.000 0.243 105 I C 2.074 177.899 176.117 -0.486 0.000 1.085 105 I CA 0.881 61.848 61.300 -0.555 0.000 1.422 105 I CB -1.091 36.352 38.000 -0.929 0.000 1.165 105 I HN 0.143 8.353 8.210 -0.000 0.000 0.440 106 D N 1.101 121.179 120.400 -0.537 0.000 2.117 106 D HA -0.165 4.476 4.640 0.002 0.000 0.197 106 D C 2.280 178.217 176.300 -0.604 0.000 0.987 106 D CA 1.266 54.974 54.000 -0.487 0.000 0.829 106 D CB -0.416 40.383 40.800 -0.001 0.000 0.961 106 D HN 0.282 8.652 8.370 -0.000 0.000 0.460 107 F N 0.981 120.693 119.950 -0.395 0.000 2.373 107 F HA -0.149 4.379 4.527 0.001 0.000 0.300 107 F C 2.225 177.949 175.800 -0.126 0.000 1.080 107 F CA 0.432 58.309 58.000 -0.204 0.000 1.417 107 F CB 0.067 38.996 39.000 -0.118 0.000 1.070 107 F HN -0.061 8.239 8.300 -0.000 0.000 0.546 108 K N -0.051 120.372 120.400 0.040 0.000 2.211 108 K HA -0.193 4.129 4.320 0.002 0.000 0.203 108 K C 1.400 178.202 176.600 0.336 0.000 1.050 108 K CA 1.361 57.758 56.287 0.184 0.000 0.945 108 K CB -0.301 32.325 32.500 0.210 0.000 0.732 108 K HN 0.456 8.706 8.250 -0.000 0.000 0.451 109 Y N 0.523 120.958 120.300 0.224 0.000 2.490 109 Y HA 0.243 4.794 4.550 0.003 0.000 0.281 109 Y C -0.209 175.789 175.900 0.162 0.000 1.174 109 Y CA -0.863 57.220 58.100 -0.029 0.000 1.295 109 Y CB -0.763 37.322 38.460 -0.626 0.000 1.062 109 Y HN -0.313 7.967 8.280 -0.000 0.000 0.522 110 K N 1.720 122.398 120.400 0.464 0.000 2.453 110 K HA 0.166 4.487 4.320 0.002 0.000 0.280 110 K C 1.211 177.987 176.600 0.294 0.000 1.045 110 K CA 0.991 57.525 56.287 0.412 0.000 1.059 110 K CB -0.035 32.549 32.500 0.140 0.000 0.901 110 K HN 0.694 8.944 8.250 -0.000 0.000 0.475 111 G N 3.111 112.094 108.800 0.305 0.000 2.168 111 G HA2 -0.329 3.632 3.960 0.002 0.000 0.263 111 G HA3 -0.329 3.632 3.960 0.002 0.000 0.263 111 G C 0.625 175.657 174.900 0.220 0.000 0.977 111 G CA 0.544 45.757 45.100 0.189 0.000 0.659 111 G HN 0.665 8.955 8.290 -0.000 0.000 0.533 112 K N -0.424 120.146 120.400 0.284 0.000 2.374 112 K HA 0.457 4.778 4.320 0.002 0.000 0.202 112 K C 1.133 177.826 176.600 0.154 0.000 1.040 112 K CA 0.721 57.152 56.287 0.240 0.000 1.085 112 K CB 0.604 33.323 32.500 0.366 0.000 0.873 112 K HN 0.747 8.997 8.250 -0.000 0.000 0.539 113 I N 0.000 120.622 120.570 0.087 0.000 2.984 113 I HA 0.000 4.171 4.170 0.002 0.000 0.288 113 I CA 0.000 61.235 61.300 -0.108 0.000 1.566 113 I CB 0.000 37.746 38.000 -0.422 0.000 1.214 113 I HN 0.000 8.210 8.210 -0.000 0.000 0.494