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 2kiv_1_A DATA FIRST_RESID 1 DATA SEQUENCE VQTVGQWLES IGLPQYENHL MANGFDNVQA MGSNVMEDQD LLEIGILNSG DATA SEQUENCE HRQRILQAIQ LLPKMRPIGH DGAHPTSVAE WLDSIELGDY TKAFLINGYT DATA SEQUENCE SMDLLKKIAE VELINVLKIN LIGHRKRILA SLGDR 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 V HA 0.000 4.125 4.120 0.008 0.000 0.244 1 V C 0.000 176.108 176.094 0.023 0.000 1.182 1 V CA 0.000 62.309 62.300 0.014 0.000 1.235 1 V CB 0.000 31.833 31.823 0.017 0.000 1.184 2 Q N 5.832 125.642 119.800 0.017 0.000 2.274 2 Q HA 0.290 4.657 4.340 0.044 0.000 0.256 2 Q C -0.920 175.107 176.000 0.044 0.000 0.927 2 Q CA -0.278 55.540 55.803 0.026 0.000 0.939 2 Q CB 1.423 30.152 28.738 -0.014 0.000 1.201 2 Q HN 0.310 8.584 8.270 0.007 0.000 0.426 3 T N 2.880 117.484 114.554 0.083 0.000 2.848 3 T HA 0.259 4.661 4.350 0.087 0.000 0.285 3 T C 0.208 175.011 174.700 0.172 0.000 0.995 3 T CA -0.874 61.288 62.100 0.104 0.000 0.970 3 T CB 2.431 71.351 68.868 0.087 0.000 0.976 3 T HN 0.234 8.534 8.240 0.100 0.000 0.441 4 V N 6.150 126.178 119.914 0.189 0.000 2.324 4 V HA -0.551 3.812 4.120 0.406 0.000 0.250 4 V C 1.187 177.436 176.094 0.258 0.000 1.060 4 V CA 4.759 67.232 62.300 0.288 0.000 1.042 4 V CB -0.192 31.788 31.823 0.261 0.000 0.650 4 V HN 0.832 9.113 8.190 0.152 0.000 0.450 5 G N -2.713 106.186 108.800 0.166 0.000 2.446 5 G HA2 -0.469 3.551 3.960 0.100 0.000 0.217 5 G HA3 -0.469 3.544 3.960 0.089 0.000 0.217 5 G C 1.251 176.212 174.900 0.101 0.000 1.168 5 G CA 2.231 47.398 45.100 0.113 0.000 0.771 5 G HN 0.222 8.592 8.290 0.147 0.008 0.551 6 Q N 3.370 123.244 119.800 0.123 0.000 1.990 6 Q HA -0.199 4.182 4.340 0.068 0.000 0.200 6 Q C 2.082 178.168 176.000 0.143 0.000 0.980 6 Q CA 2.720 58.589 55.803 0.110 0.000 0.832 6 Q CB -0.328 28.477 28.738 0.111 0.000 0.897 6 Q HN -0.720 7.629 8.270 0.131 0.000 0.427 7 W N 1.151 122.464 121.300 0.023 0.000 2.317 7 W HA -0.396 4.273 4.660 0.015 0.000 0.318 7 W C 1.984 178.515 176.519 0.020 0.000 1.227 7 W CA 3.972 61.328 57.345 0.019 0.000 1.269 7 W CB -0.317 29.157 29.460 0.023 0.000 1.155 7 W HN -0.033 8.359 8.180 0.353 0.000 0.484 8 L N -1.346 119.822 121.223 -0.092 0.000 2.042 8 L HA -0.509 3.396 4.340 -0.726 0.000 0.210 8 L C 1.821 178.558 176.870 -0.222 0.000 1.076 8 L CA 3.766 58.420 54.840 -0.310 0.000 0.749 8 L CB -0.347 41.690 42.059 -0.036 0.000 0.893 8 L HN 0.360 8.626 8.230 0.240 0.109 0.432 9 E N -1.833 118.309 120.200 -0.096 0.000 2.153 9 E HA -0.385 3.915 4.350 -0.083 0.000 0.194 9 E C 2.503 179.042 176.600 -0.102 0.000 0.988 9 E CA 2.924 59.278 56.400 -0.078 0.000 0.811 9 E CB -0.232 29.450 29.700 -0.029 0.000 0.746 9 E HN -0.177 8.060 8.360 -0.030 0.104 0.466 10 S N -0.781 114.847 115.700 -0.120 0.000 2.335 10 S HA -0.206 4.222 4.470 -0.071 0.000 0.217 10 S C 1.933 176.429 174.600 -0.174 0.000 1.032 10 S CA 3.182 61.315 58.200 -0.111 0.000 0.985 10 S CB 0.282 63.445 63.200 -0.061 0.000 0.896 10 S HN -0.356 7.759 8.310 -0.115 0.126 0.445 11 I N -4.702 115.677 120.570 -0.317 0.000 2.614 11 I HA -0.245 3.786 4.170 -0.233 0.000 0.258 11 I C 0.184 176.152 176.117 -0.249 0.000 1.189 11 I CA 1.826 62.929 61.300 -0.329 0.000 1.462 11 I CB 0.194 37.853 38.000 -0.569 0.000 1.092 11 I HN -0.238 7.702 8.210 -0.449 0.000 0.442 12 G N -1.161 107.510 108.800 -0.214 0.000 3.554 12 G HA2 0.177 4.054 3.960 -0.139 0.000 0.168 12 G HA3 0.177 4.066 3.960 -0.118 0.000 0.168 12 G C -2.553 172.284 174.900 -0.105 0.000 1.271 12 G CA -0.634 44.381 45.100 -0.142 0.000 1.339 12 G HN -0.405 7.611 8.290 -0.233 0.134 0.731 13 L N -1.624 119.543 121.223 -0.092 0.000 2.540 13 L HA 0.366 4.655 4.340 -0.085 0.000 0.256 13 L C -2.054 174.742 176.870 -0.123 0.000 1.001 13 L CA -2.729 52.052 54.840 -0.099 0.000 0.843 13 L CB 3.883 45.883 42.059 -0.097 0.000 1.436 13 L HN -0.200 7.987 8.230 -0.071 0.000 0.410 14 P HA 0.029 4.411 4.420 -0.062 0.000 0.252 14 P C -1.758 175.447 177.300 -0.159 0.000 1.694 14 P CA 0.502 63.548 63.100 -0.091 0.000 1.163 14 P CB -1.248 30.422 31.700 -0.051 0.000 1.934 15 Q N -1.090 118.532 119.800 -0.297 0.000 2.459 15 Q HA 0.124 4.286 4.340 -0.296 0.000 0.260 15 Q C 0.678 176.395 176.000 -0.473 0.000 0.828 15 Q CA 1.059 56.579 55.803 -0.471 0.000 0.987 15 Q CB 2.524 30.805 28.738 -0.763 0.000 1.216 15 Q HN 0.033 8.091 8.270 -0.298 0.033 0.558 16 Y N -2.649 117.622 120.300 -0.047 0.000 2.458 16 Y HA 0.125 4.609 4.550 -0.110 0.000 0.256 16 Y C 1.000 176.931 175.900 0.052 0.000 1.159 16 Y CA -0.846 57.231 58.100 -0.038 0.000 1.261 16 Y CB -0.290 38.146 38.460 -0.039 0.000 1.119 16 Y HN -0.278 7.770 8.280 -0.386 0.000 0.524 17 E N 1.325 121.600 120.200 0.125 0.000 2.070 17 E HA -0.548 3.902 4.350 0.166 0.000 0.197 17 E C 1.443 178.135 176.600 0.154 0.000 1.004 17 E CA 3.691 60.171 56.400 0.133 0.000 0.805 17 E CB -0.731 29.015 29.700 0.077 0.000 0.744 17 E HN 0.467 8.780 8.360 0.029 0.064 0.451 18 N N -0.610 118.173 118.700 0.138 0.000 2.084 18 N HA -0.284 4.527 4.740 0.118 0.000 0.190 18 N C 1.813 177.453 175.510 0.217 0.000 1.030 18 N CA 3.671 56.812 53.050 0.152 0.000 0.849 18 N CB -0.393 38.176 38.487 0.136 0.000 1.012 18 N HN 0.007 8.446 8.380 0.098 0.000 0.423 19 H N 1.006 120.138 119.070 0.104 0.000 2.265 19 H HA -0.301 4.306 4.556 0.086 0.000 0.295 19 H C 2.439 177.841 175.328 0.124 0.000 1.084 19 H CA 3.495 59.609 56.048 0.109 0.000 1.261 19 H CB -0.181 29.662 29.762 0.135 0.000 1.360 19 H HN -0.281 8.225 8.280 0.376 0.000 0.487 20 L N -1.375 120.018 121.223 0.283 0.000 1.971 20 L HA -0.464 4.044 4.340 0.281 0.000 0.215 20 L C 2.097 179.118 176.870 0.250 0.000 1.072 20 L CA 3.710 58.711 54.840 0.268 0.000 0.758 20 L CB -0.226 41.982 42.059 0.249 0.000 0.889 20 L HN 0.122 8.541 8.230 0.315 0.000 0.433 21 M N -1.092 118.629 119.600 0.201 0.000 2.110 21 M HA -0.574 4.012 4.480 0.165 -0.007 0.257 21 M C 2.181 178.540 176.300 0.098 0.000 1.071 21 M CA 3.702 59.091 55.300 0.149 0.000 1.096 21 M CB -0.091 32.581 32.600 0.120 0.000 1.300 21 M HN -0.138 8.272 8.290 0.200 0.000 0.411 22 A N -2.446 120.417 122.820 0.073 0.000 2.070 22 A HA -0.242 4.084 4.320 0.009 0.000 0.220 22 A C 1.255 178.829 177.584 -0.016 0.000 1.159 22 A CA 2.526 54.572 52.037 0.016 0.000 0.656 22 A CB -0.747 18.251 19.000 -0.004 0.000 0.800 22 A HN 0.391 8.597 8.150 0.094 0.000 0.453 23 N N -2.659 116.059 118.700 0.029 0.000 2.314 23 N HA -0.018 4.700 4.740 -0.038 0.000 0.200 23 N C -0.347 175.165 175.510 0.003 0.000 1.135 23 N CA -0.142 52.921 53.050 0.023 0.000 0.835 23 N CB 0.338 38.887 38.487 0.103 0.000 0.989 23 N HN -0.275 7.980 8.380 0.085 0.176 0.478 24 G N -1.591 107.191 108.800 -0.029 0.000 2.268 24 G HA2 -0.410 3.512 3.960 -0.062 0.000 0.240 24 G HA3 -0.410 3.438 3.960 -0.186 0.000 0.240 24 G C 0.604 175.508 174.900 0.008 0.000 1.010 24 G CA 0.873 45.929 45.100 -0.073 0.000 0.618 24 G HN 0.168 8.257 8.290 -0.001 0.200 0.516 25 F N 1.964 121.950 119.950 0.060 0.000 2.705 25 F HA -0.048 4.522 4.527 0.072 0.000 0.355 25 F C -1.151 174.702 175.800 0.087 0.000 1.172 25 F CA 0.145 58.191 58.000 0.078 0.000 1.332 25 F CB -1.537 37.518 39.000 0.090 0.000 1.621 25 F HN -0.119 8.235 8.300 0.264 0.105 0.605 26 D N -0.630 119.890 120.400 0.200 0.000 2.355 26 D HA -0.065 4.684 4.640 0.181 0.000 0.206 26 D C -0.490 175.891 176.300 0.135 0.000 1.010 26 D CA 0.375 54.471 54.000 0.159 0.000 0.875 26 D CB 1.784 42.650 40.800 0.110 0.000 0.966 26 D HN -0.203 8.161 8.370 0.131 0.085 0.512 27 N N -1.553 117.215 118.700 0.114 0.000 2.392 27 N HA 0.201 4.983 4.740 0.070 0.000 0.283 27 N C 0.596 176.158 175.510 0.086 0.000 1.003 27 N CA -1.040 52.053 53.050 0.072 0.000 0.892 27 N CB 1.932 40.431 38.487 0.020 0.000 1.193 27 N HN -0.813 7.630 8.380 0.105 0.000 0.487 28 V N 5.166 125.114 119.914 0.056 0.000 2.688 28 V HA -0.385 3.738 4.120 0.005 0.000 0.256 28 V C 1.670 177.743 176.094 -0.035 0.000 1.084 28 V CA 2.476 64.770 62.300 -0.011 0.000 1.103 28 V CB -0.589 31.191 31.823 -0.072 0.000 0.688 28 V HN 0.843 9.065 8.190 0.053 0.000 0.480 29 Q N 0.096 119.883 119.800 -0.022 0.000 2.297 29 Q HA -0.353 3.959 4.340 -0.046 0.000 0.208 29 Q C 1.646 177.626 176.000 -0.032 0.000 0.981 29 Q CA 2.744 58.526 55.803 -0.036 0.000 0.876 29 Q CB -1.350 27.365 28.738 -0.037 0.000 0.921 29 Q HN 0.317 8.539 8.270 -0.008 0.043 0.446 30 A N 0.102 122.912 122.820 -0.017 0.000 2.024 30 A HA -0.195 4.065 4.320 -0.100 0.000 0.220 30 A C 0.664 178.277 177.584 0.049 0.000 1.164 30 A CA 2.396 54.402 52.037 -0.052 0.000 0.643 30 A CB -0.080 18.785 19.000 -0.224 0.000 0.806 30 A HN -0.126 7.869 8.150 0.005 0.159 0.451 31 M N -7.132 112.513 119.600 0.074 0.000 2.685 31 M HA 0.572 5.291 4.480 0.073 -0.196 0.355 31 M C 0.161 176.428 176.300 -0.055 0.000 1.197 31 M CA -1.697 53.624 55.300 0.034 0.000 0.947 31 M CB -0.542 32.052 32.600 -0.010 0.000 1.346 31 M HN -0.405 7.753 8.290 0.039 0.155 0.516 32 G N 1.329 110.101 108.800 -0.047 0.000 2.396 32 G HA2 -0.172 3.740 3.960 -0.080 0.000 0.214 32 G HA3 -0.172 3.759 3.960 -0.048 0.000 0.214 32 G C 0.058 174.940 174.900 -0.030 0.000 1.166 32 G CA 1.698 46.766 45.100 -0.054 0.000 0.793 32 G HN -0.049 8.044 8.290 -0.031 0.178 0.533 33 S N -1.068 114.622 115.700 -0.016 0.000 2.475 33 S HA -0.030 4.441 4.470 0.003 0.000 0.224 33 S C -0.677 173.927 174.600 0.005 0.000 1.042 33 S CA 1.143 59.342 58.200 -0.001 0.000 0.935 33 S CB 0.762 63.961 63.200 -0.001 0.000 0.801 33 S HN -0.059 8.241 8.310 -0.017 0.000 0.509 34 N N 0.854 119.559 118.700 0.009 0.000 2.576 34 N HA 0.146 4.897 4.740 0.019 0.000 0.269 34 N C -1.140 174.389 175.510 0.032 0.000 1.058 34 N CA -0.823 52.240 53.050 0.022 0.000 0.860 34 N CB 1.352 39.856 38.487 0.028 0.000 1.249 34 N HN -0.199 8.185 8.380 0.006 0.000 0.525 35 V N -0.948 118.977 119.914 0.019 0.000 2.928 35 V HA -0.133 3.977 4.120 -0.017 0.000 0.307 35 V C -0.098 176.025 176.094 0.048 0.000 1.105 35 V CA 0.085 62.393 62.300 0.014 0.000 1.223 35 V CB 0.729 32.560 31.823 0.012 0.000 0.930 35 V HN 0.129 8.327 8.190 0.014 0.000 0.499 36 M N 4.442 124.069 119.600 0.044 0.000 2.247 36 M HA -0.307 4.265 4.480 0.152 0.000 0.318 36 M C -0.900 175.434 176.300 0.056 0.000 1.054 36 M CA 1.791 57.129 55.300 0.064 0.000 1.117 36 M CB 0.713 33.286 32.600 -0.046 0.000 1.515 36 M HN 0.133 8.423 8.290 0.000 0.000 0.442 37 E N 3.027 123.268 120.200 0.068 0.000 2.235 37 E HA 0.259 4.635 4.350 0.043 0.000 0.265 37 E C -0.388 176.233 176.600 0.036 0.000 0.940 37 E CA -1.643 54.788 56.400 0.051 0.000 0.819 37 E CB 3.149 32.884 29.700 0.059 0.000 1.206 37 E HN 0.011 8.684 8.360 0.098 -0.254 0.409 38 D N 2.982 123.398 120.400 0.027 0.000 2.123 38 D HA -0.393 4.252 4.640 0.008 0.000 0.196 38 D C 1.744 178.054 176.300 0.018 0.000 0.992 38 D CA 4.074 58.084 54.000 0.016 0.000 0.833 38 D CB -0.152 40.656 40.800 0.014 0.000 0.954 38 D HN 0.519 8.906 8.370 0.028 0.000 0.455 39 Q N -1.947 117.870 119.800 0.028 0.000 2.135 39 Q HA -0.277 4.077 4.340 0.024 0.000 0.204 39 Q C 1.770 177.796 176.000 0.044 0.000 0.981 39 Q CA 3.555 59.377 55.803 0.032 0.000 0.856 39 Q CB -0.587 28.173 28.738 0.036 0.000 0.902 39 Q HN 0.405 8.694 8.270 0.031 0.000 0.425 40 D N -0.275 120.162 120.400 0.062 0.000 2.075 40 D HA -0.225 4.482 4.640 0.111 0.000 0.196 40 D C 2.426 178.758 176.300 0.055 0.000 0.985 40 D CA 3.148 57.207 54.000 0.098 0.000 0.834 40 D CB -0.678 40.224 40.800 0.170 0.000 0.987 40 D HN -0.134 8.173 8.370 0.061 0.099 0.452 41 L N -1.648 119.575 121.223 0.000 0.000 2.129 41 L HA -0.256 4.034 4.340 -0.083 0.000 0.212 41 L C 1.898 178.746 176.870 -0.037 0.000 1.087 41 L CA 3.008 57.817 54.840 -0.052 0.000 0.757 41 L CB -0.668 41.350 42.059 -0.068 0.000 0.896 41 L HN -0.139 8.094 8.230 0.005 0.000 0.434 42 L N -2.779 118.437 121.223 -0.012 0.000 2.209 42 L HA -0.234 4.088 4.340 -0.030 0.000 0.207 42 L C 1.516 178.392 176.870 0.010 0.000 1.094 42 L CA 2.422 57.256 54.840 -0.010 0.000 0.790 42 L CB -0.257 41.801 42.059 -0.003 0.000 0.932 42 L HN -0.064 8.138 8.230 0.001 0.028 0.447 43 E N -0.714 119.503 120.200 0.028 0.000 2.152 43 E HA -0.279 4.090 4.350 0.031 0.000 0.192 43 E C 1.567 178.197 176.600 0.049 0.000 0.983 43 E CA 2.264 58.687 56.400 0.039 0.000 0.818 43 E CB 0.173 29.903 29.700 0.050 0.000 0.758 43 E HN -0.469 7.704 8.360 0.032 0.207 0.467 44 I N -2.751 117.857 120.570 0.062 0.000 2.032 44 I HA -0.362 3.856 4.170 0.080 0.000 0.231 44 I C 0.629 176.824 176.117 0.131 0.000 1.035 44 I CA 2.857 64.212 61.300 0.091 0.000 1.312 44 I CB 0.690 38.752 38.000 0.103 0.000 1.041 44 I HN -0.243 7.983 8.210 0.054 0.016 0.390 45 G N -2.240 106.647 108.800 0.145 0.000 3.175 45 G HA2 -0.040 3.979 3.960 0.098 0.000 0.235 45 G HA3 -0.040 4.131 3.960 0.352 0.000 0.235 45 G C -0.814 174.119 174.900 0.054 0.000 3.842 45 G CA -0.845 44.365 45.100 0.182 0.000 0.513 45 G HN -0.659 7.673 8.290 0.070 0.000 0.341 46 I N 0.106 120.617 120.570 -0.098 0.000 2.779 46 I HA -0.021 3.834 4.170 -0.525 0.000 0.285 46 I C 1.186 177.205 176.117 -0.164 0.000 1.134 46 I CA -1.006 60.114 61.300 -0.301 0.000 1.398 46 I CB 0.281 38.071 38.000 -0.350 0.000 1.404 46 I HN -0.192 7.975 8.210 -0.072 0.000 0.587 47 L N 5.455 126.609 121.223 -0.115 0.000 1.944 47 L HA -0.253 4.083 4.340 -0.006 0.000 0.218 47 L C -0.272 176.532 176.870 -0.110 0.000 1.075 47 L CA 2.653 57.467 54.840 -0.043 0.000 0.767 47 L CB 0.546 42.598 42.059 -0.012 0.000 0.890 47 L HN 0.285 8.408 8.230 -0.179 0.000 0.434 48 N N -6.682 111.907 118.700 -0.185 0.000 3.106 48 N HA 0.076 4.766 4.740 -0.084 0.000 0.253 48 N C -1.769 173.676 175.510 -0.109 0.000 1.506 48 N CA -0.904 52.073 53.050 -0.122 0.000 0.876 48 N CB 1.787 40.219 38.487 -0.091 0.000 1.452 48 N HN -0.110 8.087 8.380 -0.305 0.000 0.542 49 S N -0.330 115.344 115.700 -0.044 0.000 2.569 49 S HA -0.217 4.250 4.470 -0.004 0.000 0.274 49 S C 1.031 175.666 174.600 0.058 0.000 1.353 49 S CA 2.044 60.243 58.200 -0.001 0.000 1.023 49 S CB 0.380 63.582 63.200 0.003 0.000 0.876 49 S HN 0.255 8.542 8.310 -0.038 0.000 0.540 50 G N 3.901 112.756 108.800 0.092 0.000 2.195 50 G HA2 -0.187 3.818 3.960 0.074 0.000 0.224 50 G HA3 -0.187 3.884 3.960 0.184 0.000 0.224 50 G C -0.412 174.618 174.900 0.216 0.000 0.990 50 G CA 0.636 45.824 45.100 0.148 0.000 0.639 50 G HN 0.636 8.960 8.290 0.056 0.000 0.514 51 H N -1.127 117.914 119.070 -0.050 0.000 2.695 51 H HA 0.053 4.576 4.556 -0.054 0.000 0.267 51 H C 1.119 176.387 175.328 -0.099 0.000 0.973 51 H CA 0.636 56.639 56.048 -0.074 0.000 1.223 51 H CB 0.917 30.618 29.762 -0.103 0.000 1.442 51 H HN -0.527 7.809 8.280 0.211 0.071 0.478 52 R N 0.688 121.208 120.500 0.033 0.000 2.097 52 R HA -0.464 3.851 4.340 -0.041 0.000 0.236 52 R C 2.210 178.503 176.300 -0.011 0.000 1.135 52 R CA 4.536 60.627 56.100 -0.014 0.000 0.934 52 R CB -1.200 29.092 30.300 -0.014 0.000 0.846 52 R HN 0.526 8.827 8.270 0.051 0.000 0.431 53 Q N -2.895 116.902 119.800 -0.005 0.000 2.135 53 Q HA -0.345 3.996 4.340 0.000 0.000 0.204 53 Q C 2.204 178.193 176.000 -0.018 0.000 0.981 53 Q CA 4.319 60.118 55.803 -0.007 0.000 0.856 53 Q CB -0.884 27.851 28.738 -0.005 0.000 0.902 53 Q HN 0.302 8.574 8.270 0.004 0.000 0.425 54 R N -0.077 120.395 120.500 -0.046 0.000 2.082 54 R HA -0.280 4.019 4.340 -0.069 0.000 0.234 54 R C 2.568 178.830 176.300 -0.063 0.000 1.136 54 R CA 2.645 58.696 56.100 -0.081 0.000 0.935 54 R CB -0.980 29.222 30.300 -0.163 0.000 0.842 54 R HN -0.252 7.902 8.270 -0.045 0.089 0.430 55 I N -0.715 119.815 120.570 -0.067 0.000 2.286 55 I HA -0.511 3.605 4.170 -0.089 0.000 0.248 55 I C 2.068 178.237 176.117 0.087 0.000 1.115 55 I CA 3.905 65.191 61.300 -0.024 0.000 1.392 55 I CB -0.294 37.682 38.000 -0.040 0.000 1.065 55 I HN -0.117 8.049 8.210 -0.073 0.000 0.418 56 L N 0.273 121.523 121.223 0.044 0.000 1.961 56 L HA -0.503 3.878 4.340 0.069 0.000 0.210 56 L C 2.308 179.218 176.870 0.067 0.000 1.072 56 L CA 3.579 58.452 54.840 0.055 0.000 0.749 56 L CB -0.347 41.729 42.059 0.028 0.000 0.889 56 L HN 0.097 8.254 8.230 0.012 0.080 0.432 57 Q N -1.662 118.164 119.800 0.044 0.000 2.135 57 Q HA -0.429 3.936 4.340 0.041 0.000 0.204 57 Q C 2.457 178.501 176.000 0.073 0.000 0.981 57 Q CA 3.245 59.074 55.803 0.043 0.000 0.856 57 Q CB 0.085 28.834 28.738 0.019 0.000 0.902 57 Q HN 0.265 8.445 8.270 0.025 0.105 0.425 58 A N 0.152 123.029 122.820 0.095 0.000 1.825 58 A HA -0.262 4.133 4.320 0.125 0.000 0.214 58 A C 1.755 179.521 177.584 0.302 0.000 1.206 58 A CA 2.920 55.057 52.037 0.167 0.000 0.609 58 A CB -0.875 18.185 19.000 0.100 0.000 0.851 58 A HN 0.086 8.261 8.150 0.066 0.015 0.445 59 I N -1.682 119.151 120.570 0.438 0.000 2.399 59 I HA -0.581 3.751 4.170 0.270 0.000 0.254 59 I C 1.524 177.702 176.117 0.101 0.000 1.146 59 I CA 3.144 64.626 61.300 0.302 0.000 1.412 59 I CB 0.182 38.319 38.000 0.227 0.000 1.076 59 I HN 0.037 8.407 8.210 0.444 0.107 0.432 60 Q N -2.816 117.046 119.800 0.103 0.000 2.212 60 Q HA -0.198 4.165 4.340 0.038 0.000 0.199 60 Q C 1.573 177.604 176.000 0.053 0.000 0.950 60 Q CA 2.429 58.267 55.803 0.058 0.000 0.863 60 Q CB 0.479 29.247 28.738 0.050 0.000 0.944 60 Q HN -0.278 8.035 8.270 0.129 0.035 0.465 61 L N -1.902 119.365 121.223 0.074 0.000 2.418 61 L HA -0.042 4.325 4.340 0.045 0.000 0.218 61 L C -0.095 176.814 176.870 0.065 0.000 1.125 61 L CA 0.284 55.161 54.840 0.062 0.000 0.835 61 L CB 1.003 43.100 42.059 0.064 0.000 0.953 61 L HN -0.494 7.588 8.230 0.098 0.207 0.454 62 L N 1.829 123.101 121.223 0.082 0.000 2.780 62 L HA -0.063 4.333 4.340 0.094 0.000 0.275 62 L C -1.229 175.652 176.870 0.020 0.000 1.153 62 L CA -1.278 53.598 54.840 0.059 0.000 0.993 62 L CB -0.613 41.444 42.059 -0.004 0.000 1.319 62 L HN -0.369 7.777 8.230 0.103 0.146 0.479 63 P HA 0.049 4.475 4.420 0.010 0.000 0.252 63 P C -0.968 176.331 177.300 -0.001 0.000 1.694 63 P CA -0.276 62.832 63.100 0.012 0.000 1.163 63 P CB -1.478 30.233 31.700 0.018 0.000 1.934 64 K N 1.225 121.617 120.400 -0.013 0.000 2.477 64 K HA 0.125 4.434 4.320 -0.019 0.000 0.208 64 K C -0.485 176.104 176.600 -0.019 0.000 1.117 64 K CA -0.624 55.649 56.287 -0.023 0.000 1.039 64 K CB 0.652 33.125 32.500 -0.044 0.000 0.937 64 K HN 0.144 8.356 8.250 -0.011 0.031 0.570 65 M N 1.604 121.197 119.600 -0.012 0.000 2.108 65 M HA 0.107 4.584 4.480 -0.006 0.000 0.354 65 M C -0.593 175.696 176.300 -0.019 0.000 1.229 65 M CA 0.054 55.349 55.300 -0.008 0.000 1.081 65 M CB -0.741 31.862 32.600 0.004 0.000 1.606 65 M HN -0.186 8.099 8.290 -0.008 0.000 0.467 66 R N 4.688 125.166 120.500 -0.036 0.000 2.808 66 R HA 0.472 4.780 4.340 -0.053 0.000 0.272 66 R C -2.147 174.067 176.300 -0.144 0.000 0.995 66 R CA -2.438 53.621 56.100 -0.067 0.000 0.917 66 R CB 1.035 31.299 30.300 -0.061 0.000 1.217 66 R HN 0.282 8.534 8.270 -0.031 0.000 0.471 67 P HA 0.053 4.224 4.420 -0.415 0.000 0.217 67 P C 0.032 177.044 177.300 -0.480 0.000 1.151 67 P CA 1.235 64.139 63.100 -0.326 0.000 0.828 67 P CB 0.486 32.086 31.700 -0.166 0.000 0.788 68 I N -3.744 116.679 120.570 -0.247 0.000 2.614 68 I HA -0.124 3.947 4.170 -0.165 0.000 0.258 68 I C 0.706 176.732 176.117 -0.151 0.000 1.189 68 I CA 0.122 61.319 61.300 -0.171 0.000 1.462 68 I CB -0.927 37.022 38.000 -0.085 0.000 1.092 68 I HN -0.355 7.753 8.210 -0.169 0.000 0.442 69 G N -1.507 107.196 108.800 -0.162 0.000 3.197 69 G HA2 -0.031 3.918 3.960 -0.019 0.000 0.257 69 G HA3 -0.031 3.908 3.960 -0.036 0.000 0.257 69 G C -0.723 174.211 174.900 0.057 0.000 0.835 69 G CA 0.001 45.070 45.100 -0.051 0.000 2.001 69 G HN 0.044 8.073 8.290 -0.191 0.146 0.625 70 H N 1.174 120.244 119.070 -0.000 0.000 2.510 70 H HA 0.181 4.735 4.556 -0.002 0.000 0.266 70 H C -1.002 174.328 175.328 0.003 0.000 1.146 70 H CA -1.399 54.649 56.048 0.001 0.000 0.993 70 H CB 0.561 30.326 29.762 0.006 0.000 1.727 70 H HN -0.127 8.131 8.280 0.069 0.064 0.590 71 D N 0.227 120.694 120.400 0.111 0.000 2.345 71 D HA 0.028 4.711 4.640 0.072 0.000 0.247 71 D C -0.371 175.947 176.300 0.029 0.000 1.108 71 D CA 0.406 54.443 54.000 0.062 0.000 0.894 71 D CB 0.701 41.525 40.800 0.040 0.000 1.203 71 D HN -0.370 7.989 8.370 0.095 0.068 0.430 72 G N 0.393 109.198 108.800 0.008 0.000 3.251 72 G HA2 0.158 4.090 3.960 -0.047 0.000 0.248 72 G HA3 0.158 4.058 3.960 -0.100 0.000 0.248 72 G C -1.894 172.956 174.900 -0.082 0.000 1.320 72 G CA -0.271 44.795 45.100 -0.057 0.000 0.982 72 G HN 0.401 8.711 8.290 0.034 0.000 0.575 73 A N -0.977 121.727 122.820 -0.193 0.000 2.469 73 A HA 0.386 4.678 4.320 -0.046 0.000 0.299 73 A C -1.040 176.326 177.584 -0.364 0.000 1.098 73 A CA 0.037 51.984 52.037 -0.149 0.000 0.737 73 A CB 1.346 20.315 19.000 -0.051 0.000 1.312 73 A HN 0.018 8.016 8.150 -0.253 0.000 0.414 74 H N 1.604 120.693 119.070 0.031 0.000 2.490 74 H HA 0.283 4.850 4.556 0.018 0.000 0.230 74 H C -1.822 173.523 175.328 0.027 0.000 1.417 74 H CA -1.852 54.209 56.048 0.022 0.000 1.449 74 H CB 0.696 30.464 29.762 0.009 0.000 1.649 74 H HN 0.127 8.457 8.280 0.083 0.000 0.519 75 P HA 0.228 4.705 4.420 0.094 0.000 0.274 75 P C -0.747 176.599 177.300 0.076 0.000 1.260 75 P CA -0.223 62.939 63.100 0.104 0.000 0.793 75 P CB 1.288 33.083 31.700 0.159 0.000 1.048 76 T N -2.809 111.782 114.554 0.062 0.000 2.978 76 T HA 0.018 4.387 4.350 0.032 0.000 0.248 76 T C 0.041 174.759 174.700 0.030 0.000 1.018 76 T CA 0.556 62.679 62.100 0.038 0.000 1.026 76 T CB 0.787 69.675 68.868 0.034 0.000 1.032 76 T HN -0.060 8.222 8.240 0.070 0.000 0.485 77 S N -1.880 113.850 115.700 0.051 0.000 2.705 77 S HA 0.141 4.624 4.470 0.021 0.000 0.280 77 S C -0.276 174.389 174.600 0.108 0.000 1.174 77 S CA -2.109 56.122 58.200 0.052 0.000 0.823 77 S CB 2.121 65.354 63.200 0.055 0.000 1.162 77 S HN -0.809 7.544 8.310 0.072 0.000 0.487 78 V N 2.724 122.707 119.914 0.116 0.000 2.392 78 V HA -0.423 3.929 4.120 0.387 0.000 0.249 78 V C 1.226 177.426 176.094 0.177 0.000 1.059 78 V CA 3.101 65.535 62.300 0.223 0.000 1.051 78 V CB -0.596 31.327 31.823 0.167 0.000 0.658 78 V HN 0.886 9.130 8.190 0.089 0.000 0.455 79 A N -0.554 122.327 122.820 0.101 0.000 1.829 79 A HA -0.294 4.038 4.320 0.021 0.000 0.216 79 A C 1.790 179.388 177.584 0.024 0.000 1.207 79 A CA 3.297 55.362 52.037 0.045 0.000 0.622 79 A CB -0.666 18.360 19.000 0.044 0.000 0.846 79 A HN 0.035 8.228 8.150 0.101 0.017 0.447 80 E N -0.999 119.231 120.200 0.050 0.000 2.171 80 E HA -0.274 4.081 4.350 0.007 0.000 0.197 80 E C 1.891 178.525 176.600 0.057 0.000 0.997 80 E CA 2.639 59.063 56.400 0.040 0.000 0.810 80 E CB -0.545 29.187 29.700 0.054 0.000 0.738 80 E HN 0.157 8.553 8.360 0.060 0.000 0.467 81 W N -0.164 121.077 121.300 -0.099 0.000 2.353 81 W HA -0.311 4.283 4.660 -0.109 0.000 0.319 81 W C 2.120 178.543 176.519 -0.159 0.000 1.207 81 W CA 3.492 60.757 57.345 -0.134 0.000 1.291 81 W CB -0.242 29.113 29.460 -0.173 0.000 1.159 81 W HN -0.097 8.197 8.180 0.231 0.024 0.478 82 L N -1.873 118.994 121.223 -0.593 0.000 2.201 82 L HA -0.477 3.108 4.340 -1.258 0.000 0.212 82 L C 2.333 178.952 176.870 -0.418 0.000 1.105 82 L CA 2.912 57.269 54.840 -0.805 0.000 0.775 82 L CB -0.558 41.123 42.059 -0.631 0.000 0.913 82 L HN 0.015 8.099 8.230 -0.244 0.000 0.440 83 D N -0.803 119.454 120.400 -0.239 0.000 2.221 83 D HA -0.231 4.428 4.640 -0.143 -0.105 0.204 83 D C 1.662 177.871 176.300 -0.151 0.000 0.982 83 D CA 2.852 56.762 54.000 -0.150 0.000 0.857 83 D CB 0.122 40.874 40.800 -0.080 0.000 0.934 83 D HN 0.111 8.254 8.370 -0.188 0.114 0.475 84 S N -2.399 113.196 115.700 -0.175 0.000 2.634 84 S HA 0.033 4.441 4.470 -0.104 0.000 0.221 84 S C 0.123 174.609 174.600 -0.190 0.000 0.952 84 S CA 0.801 58.918 58.200 -0.140 0.000 0.930 84 S CB 0.213 63.362 63.200 -0.086 0.000 0.780 84 S HN -0.579 7.466 8.310 -0.207 0.140 0.498 85 I N -0.553 119.856 120.570 -0.268 0.000 3.621 85 I HA 0.101 4.140 4.170 -0.217 0.000 0.325 85 I C -1.639 174.332 176.117 -0.242 0.000 1.554 85 I CA -1.427 59.703 61.300 -0.284 0.000 1.053 85 I CB -0.219 37.514 38.000 -0.445 0.000 1.302 85 I HN -0.287 7.538 8.210 -0.288 0.212 0.518 86 E N -1.225 118.865 120.200 -0.184 0.000 2.440 86 E HA -0.355 3.921 4.350 -0.123 0.000 0.246 86 E C -1.709 174.779 176.600 -0.187 0.000 1.165 86 E CA 1.241 57.549 56.400 -0.153 0.000 0.726 86 E CB -1.216 28.410 29.700 -0.124 0.000 1.271 86 E HN -0.032 8.229 8.360 -0.166 0.000 0.397 87 L N -2.512 118.587 121.223 -0.207 0.000 2.445 87 L HA 0.342 4.570 4.340 -0.187 0.000 0.262 87 L C -1.365 175.414 176.870 -0.153 0.000 0.974 87 L CA -0.794 53.933 54.840 -0.188 0.000 0.822 87 L CB 2.769 44.733 42.059 -0.158 0.000 1.339 87 L HN -0.595 7.484 8.230 -0.221 0.019 0.409 88 G N -0.742 107.993 108.800 -0.109 0.000 2.571 88 G HA2 0.005 3.917 3.960 -0.080 0.000 0.204 88 G HA3 0.005 3.924 3.960 -0.069 0.000 0.204 88 G C 0.762 175.643 174.900 -0.033 0.000 1.315 88 G CA 1.183 46.240 45.100 -0.072 0.000 0.593 88 G HN 0.324 8.538 8.290 -0.126 0.000 1.002 89 D N 2.739 123.096 120.400 -0.072 0.000 2.182 89 D HA -0.180 4.444 4.640 -0.027 0.000 0.201 89 D C 2.080 178.385 176.300 0.009 0.000 0.986 89 D CA 1.858 55.819 54.000 -0.064 0.000 0.847 89 D CB -0.658 40.058 40.800 -0.139 0.000 0.942 89 D HN 0.377 8.680 8.370 -0.111 0.000 0.467 90 Y N -0.366 119.955 120.300 0.034 0.000 2.298 90 Y HA -0.397 4.264 4.550 0.185 0.000 0.287 90 Y C 1.933 177.992 175.900 0.264 0.000 1.164 90 Y CA 2.505 60.705 58.100 0.167 0.000 1.229 90 Y CB -0.817 37.733 38.460 0.151 0.000 0.977 90 Y HN 0.024 8.263 8.280 -0.032 0.022 0.538 91 T N 1.225 115.935 114.554 0.260 0.000 2.721 91 T HA -0.514 3.967 4.350 0.218 0.000 0.268 91 T C 1.501 176.352 174.700 0.252 0.000 1.038 91 T CA 4.312 66.539 62.100 0.212 0.000 1.145 91 T CB -0.750 68.179 68.868 0.101 0.000 0.858 91 T HN 0.046 8.228 8.240 0.159 0.153 0.459 92 K N 1.599 122.117 120.400 0.198 0.000 1.973 92 K HA -0.348 4.054 4.320 0.136 0.000 0.212 92 K C 1.316 178.036 176.600 0.199 0.000 1.047 92 K CA 3.542 59.925 56.287 0.159 0.000 0.937 92 K CB -0.296 32.263 32.500 0.099 0.000 0.721 92 K HN -0.175 8.052 8.250 0.166 0.123 0.440 93 A N -0.861 122.093 122.820 0.223 0.000 1.873 93 A HA -0.283 4.117 4.320 0.133 0.000 0.218 93 A C 2.477 180.195 177.584 0.223 0.000 1.193 93 A CA 2.901 55.051 52.037 0.189 0.000 0.629 93 A CB -0.942 18.169 19.000 0.185 0.000 0.826 93 A HN -0.383 7.904 8.150 0.227 0.000 0.447 94 F N -2.331 117.763 119.950 0.240 0.000 2.091 94 F HA -0.428 4.372 4.527 0.454 0.000 0.299 94 F C 1.881 177.889 175.800 0.346 0.000 1.103 94 F CA 4.670 62.864 58.000 0.324 0.000 1.228 94 F CB -0.145 38.983 39.000 0.214 0.000 0.984 94 F HN 0.047 8.699 8.300 0.586 0.000 0.477 95 L N -0.668 120.799 121.223 0.405 0.000 1.961 95 L HA -0.394 4.104 4.340 0.263 0.000 0.210 95 L C 2.896 179.868 176.870 0.169 0.000 1.072 95 L CA 3.036 58.028 54.840 0.253 0.000 0.749 95 L CB 0.170 42.338 42.059 0.183 0.000 0.889 95 L HN -0.107 8.257 8.230 0.400 0.106 0.432 96 I N -4.534 116.120 120.570 0.140 0.000 2.530 96 I HA -0.520 3.689 4.170 0.065 0.000 0.257 96 I C 1.175 177.327 176.117 0.059 0.000 1.179 96 I CA 3.292 64.643 61.300 0.084 0.000 1.440 96 I CB -0.774 37.269 38.000 0.073 0.000 1.087 96 I HN 0.247 8.552 8.210 0.158 0.000 0.440 97 N N -1.703 117.053 118.700 0.093 0.000 2.354 97 N HA -0.054 4.682 4.740 -0.006 0.000 0.179 97 N C 0.849 176.277 175.510 -0.136 0.000 1.021 97 N CA 0.936 53.995 53.050 0.016 0.000 0.887 97 N CB 0.717 39.286 38.487 0.137 0.000 0.974 97 N HN -0.000 8.329 8.380 0.169 0.152 0.437 98 G N -3.081 105.673 108.800 -0.076 0.000 2.159 98 G HA2 -0.257 3.671 3.960 -0.053 0.000 0.170 98 G HA3 -0.257 3.573 3.960 -0.216 0.000 0.170 98 G C -0.794 174.004 174.900 -0.169 0.000 1.007 98 G CA -0.260 44.754 45.100 -0.143 0.000 0.672 98 G HN -0.120 8.048 8.290 0.062 0.159 0.507 99 Y N 1.631 121.997 120.300 0.110 0.000 2.600 99 Y HA 0.065 4.670 4.550 0.091 0.000 0.351 99 Y C -0.485 175.483 175.900 0.115 0.000 1.042 99 Y CA 0.050 58.239 58.100 0.148 0.000 1.333 99 Y CB -1.572 37.103 38.460 0.358 0.000 1.172 99 Y HN 0.169 8.576 8.280 0.210 0.000 0.517 100 T N 3.758 118.407 114.554 0.158 0.000 3.026 100 T HA 0.116 4.538 4.350 0.121 0.000 0.245 100 T C -0.531 174.204 174.700 0.059 0.000 1.004 100 T CA 0.974 63.133 62.100 0.099 0.000 1.069 100 T CB 1.800 70.700 68.868 0.053 0.000 1.005 100 T HN -0.365 7.937 8.240 0.103 0.000 0.472 101 S N 1.122 116.846 115.700 0.040 0.000 2.472 101 S HA 0.347 4.806 4.470 -0.019 0.000 0.303 101 S C 0.618 175.185 174.600 -0.055 0.000 1.099 101 S CA -1.455 56.739 58.200 -0.010 0.000 1.077 101 S CB 2.044 65.236 63.200 -0.013 0.000 1.031 101 S HN -0.352 7.991 8.310 0.055 0.000 0.487 102 M N 5.121 124.636 119.600 -0.141 0.000 2.106 102 M HA -0.401 3.811 4.480 -0.447 0.000 0.259 102 M C 1.007 177.187 176.300 -0.199 0.000 1.068 102 M CA 3.990 59.118 55.300 -0.287 0.000 1.100 102 M CB -0.058 32.353 32.600 -0.315 0.000 1.351 102 M HN 0.811 9.031 8.290 -0.116 0.000 0.404 103 D N -1.639 118.694 120.400 -0.111 0.000 2.158 103 D HA -0.284 4.307 4.640 -0.082 0.000 0.197 103 D C 2.574 178.853 176.300 -0.034 0.000 0.995 103 D CA 3.389 57.347 54.000 -0.069 0.000 0.846 103 D CB -0.718 40.056 40.800 -0.044 0.000 0.941 103 D HN 0.422 8.728 8.370 -0.095 0.007 0.456 104 L N -1.652 119.571 121.223 0.001 0.000 2.079 104 L HA -0.295 4.065 4.340 0.035 0.000 0.210 104 L C 2.308 179.274 176.870 0.160 0.000 1.081 104 L CA 2.440 57.322 54.840 0.069 0.000 0.752 104 L CB -0.204 41.910 42.059 0.091 0.000 0.896 104 L HN -0.406 7.702 8.230 -0.011 0.115 0.433 105 L N -3.919 117.359 121.223 0.091 0.000 2.265 105 L HA -0.259 4.188 4.340 0.177 0.000 0.215 105 L C 1.429 178.297 176.870 -0.003 0.000 1.117 105 L CA 2.041 56.891 54.840 0.016 0.000 0.782 105 L CB -0.645 41.213 42.059 -0.336 0.000 0.914 105 L HN -0.252 7.843 8.230 -0.009 0.130 0.441 106 K N -2.887 117.500 120.400 -0.023 0.000 2.410 106 K HA 0.058 4.369 4.320 -0.015 0.000 0.200 106 K C -0.041 176.565 176.600 0.009 0.000 1.023 106 K CA -0.203 56.073 56.287 -0.019 0.000 1.149 106 K CB -0.163 32.310 32.500 -0.046 0.000 0.859 106 K HN -0.298 7.747 8.250 -0.034 0.183 0.514 107 K N -0.600 119.822 120.400 0.037 0.000 2.514 107 K HA 0.078 4.408 4.320 0.017 0.000 0.207 107 K C -1.134 175.495 176.600 0.048 0.000 1.035 107 K CA -0.220 56.086 56.287 0.032 0.000 1.113 107 K CB 0.306 32.819 32.500 0.021 0.000 0.846 107 K HN -0.299 7.790 8.250 0.065 0.200 0.491 108 I N -5.561 115.049 120.570 0.067 0.000 2.934 108 I HA 0.357 4.560 4.170 0.055 0.000 0.306 108 I C -1.885 174.261 176.117 0.048 0.000 1.110 108 I CA -1.866 59.477 61.300 0.072 0.000 1.019 108 I CB 3.235 41.317 38.000 0.137 0.000 1.227 108 I HN -0.728 7.443 8.210 0.063 0.076 0.434 109 A N 1.347 124.190 122.820 0.038 0.000 2.284 109 A HA 0.439 4.774 4.320 0.025 0.000 0.317 109 A C 0.349 177.949 177.584 0.027 0.000 1.120 109 A CA -1.764 50.289 52.037 0.027 0.000 0.900 109 A CB 2.650 21.662 19.000 0.020 0.000 1.319 109 A HN -0.019 8.155 8.150 0.039 0.000 0.494 110 E N -0.110 120.103 120.200 0.021 0.000 2.021 110 E HA -0.413 3.949 4.350 0.019 0.000 0.200 110 E C 1.450 178.060 176.600 0.017 0.000 1.015 110 E CA 3.603 60.014 56.400 0.019 0.000 0.824 110 E CB -0.190 29.521 29.700 0.018 0.000 0.762 110 E HN 0.238 8.609 8.360 0.020 0.000 0.454 111 V N 0.211 120.134 119.914 0.015 0.000 2.324 111 V HA -0.340 3.787 4.120 0.012 0.000 0.250 111 V C 1.233 177.336 176.094 0.014 0.000 1.060 111 V CA 3.539 65.847 62.300 0.013 0.000 1.042 111 V CB -0.923 30.907 31.823 0.012 0.000 0.650 111 V HN 0.048 8.247 8.190 0.015 0.000 0.450 112 E N -2.220 117.992 120.200 0.020 0.000 2.118 112 E HA -0.285 4.078 4.350 0.021 0.000 0.195 112 E C 2.745 179.364 176.600 0.032 0.000 0.992 112 E CA 3.138 59.555 56.400 0.028 0.000 0.804 112 E CB -0.766 28.957 29.700 0.039 0.000 0.741 112 E HN 0.224 8.592 8.360 0.021 0.005 0.458 113 L N 1.021 122.258 121.223 0.022 0.000 2.023 113 L HA -0.165 4.167 4.340 -0.014 0.000 0.205 113 L C 1.874 178.730 176.870 -0.022 0.000 1.073 113 L CA 2.974 57.809 54.840 -0.008 0.000 0.745 113 L CB 0.017 42.070 42.059 -0.010 0.000 0.900 113 L HN -0.048 8.070 8.230 0.023 0.125 0.435 114 I N -2.034 118.534 120.570 -0.004 0.000 2.830 114 I HA -0.520 3.650 4.170 0.000 0.000 0.263 114 I C 2.054 178.174 176.117 0.004 0.000 1.230 114 I CA 3.554 64.855 61.300 0.002 0.000 1.480 114 I CB -0.960 37.045 38.000 0.008 0.000 1.095 114 I HN 0.220 8.432 8.210 0.004 0.000 0.455 115 N N -0.751 117.952 118.700 0.005 0.000 2.402 115 N HA -0.032 4.712 4.740 0.007 0.000 0.174 115 N C 1.064 176.578 175.510 0.006 0.000 1.027 115 N CA 2.481 55.535 53.050 0.007 0.000 0.891 115 N CB 0.223 38.714 38.487 0.008 0.000 1.016 115 N HN -0.059 8.164 8.380 0.006 0.161 0.439 116 V N -1.525 118.393 119.914 0.007 0.000 2.391 116 V HA -0.211 3.915 4.120 0.010 0.000 0.237 116 V C 0.962 177.047 176.094 -0.015 0.000 1.046 116 V CA 2.007 64.315 62.300 0.013 0.000 1.053 116 V CB 0.293 32.154 31.823 0.064 0.000 0.704 116 V HN -0.034 7.970 8.190 0.008 0.191 0.475 117 L N -3.249 117.925 121.223 -0.082 0.000 2.217 117 L HA -0.110 4.121 4.340 -0.183 0.000 0.211 117 L C -0.090 176.776 176.870 -0.007 0.000 1.107 117 L CA 0.796 55.542 54.840 -0.157 0.000 0.783 117 L CB -0.091 41.748 42.059 -0.367 0.000 0.919 117 L HN -0.223 7.960 8.230 -0.080 0.000 0.442 118 K N -4.030 116.373 120.400 0.004 0.000 3.096 118 K HA -0.377 4.194 4.320 0.022 -0.237 0.266 118 K C 0.222 176.868 176.600 0.077 0.000 1.043 118 K CA 0.828 57.136 56.287 0.035 0.000 0.758 118 K CB -2.178 30.343 32.500 0.036 0.000 1.260 118 K HN -0.653 7.561 8.250 -0.015 0.027 0.481 119 I N -2.128 118.493 120.570 0.085 0.000 2.133 119 I HA -0.341 3.999 4.170 0.282 0.000 0.238 119 I C 1.121 177.283 176.117 0.075 0.000 1.074 119 I CA 2.131 63.523 61.300 0.154 0.000 1.342 119 I CB 0.408 38.481 38.000 0.122 0.000 1.053 119 I HN -0.151 8.074 8.210 0.036 0.006 0.404 120 N N -2.291 116.431 118.700 0.036 0.000 2.725 120 N HA -0.283 4.463 4.740 0.011 0.000 0.251 120 N C -1.419 174.083 175.510 -0.012 0.000 1.031 120 N CA 0.618 53.674 53.050 0.011 0.000 0.720 120 N CB -0.008 38.484 38.487 0.007 0.000 0.930 120 N HN 0.067 8.467 8.380 0.033 0.000 0.543 121 L N -1.467 119.746 121.223 -0.018 0.000 2.528 121 L HA 0.344 4.648 4.340 -0.061 0.000 0.267 121 L C -0.615 176.230 176.870 -0.042 0.000 0.961 121 L CA -0.848 53.949 54.840 -0.072 0.000 0.866 121 L CB 1.823 43.748 42.059 -0.223 0.000 1.248 121 L HN -0.552 7.682 8.230 0.008 0.000 0.404 122 I N 5.697 126.264 120.570 -0.004 0.000 2.151 122 I HA -0.508 3.684 4.170 0.037 0.000 0.243 122 I C 0.908 176.960 176.117 -0.108 0.000 1.080 122 I CA 3.665 64.983 61.300 0.030 0.000 1.339 122 I CB -0.018 38.089 38.000 0.178 0.000 1.039 122 I HN 0.547 8.763 8.210 0.011 0.000 0.409 123 G N -1.947 106.726 108.800 -0.212 0.000 2.639 123 G HA2 -0.442 2.916 3.960 -1.004 0.000 0.216 123 G HA3 -0.442 3.352 3.960 -0.289 -0.007 0.216 123 G C 0.756 175.571 174.900 -0.142 0.000 1.267 123 G CA 2.751 47.599 45.100 -0.421 0.000 0.801 123 G HN 0.126 8.355 8.290 -0.101 0.000 0.592 124 H N 2.306 121.301 119.070 -0.125 0.000 2.426 124 H HA -0.417 4.094 4.556 -0.075 0.000 0.298 124 H C 2.278 177.547 175.328 -0.097 0.000 1.107 124 H CA 2.198 58.213 56.048 -0.055 0.000 1.298 124 H CB -0.097 29.741 29.762 0.125 0.000 1.377 124 H HN -0.070 8.209 8.280 -0.003 0.000 0.519 125 R N -0.322 120.204 120.500 0.043 0.000 2.088 125 R HA -0.416 3.927 4.340 0.004 0.000 0.232 125 R C 1.821 178.107 176.300 -0.023 0.000 1.136 125 R CA 3.503 59.605 56.100 0.002 0.000 0.926 125 R CB -0.045 30.260 30.300 0.007 0.000 0.837 125 R HN 0.362 8.563 8.270 0.033 0.090 0.429 126 K N -0.864 119.504 120.400 -0.054 0.000 2.063 126 K HA -0.316 3.999 4.320 -0.009 0.000 0.208 126 K C 2.706 179.265 176.600 -0.068 0.000 1.048 126 K CA 2.659 58.914 56.287 -0.052 0.000 0.928 126 K CB -0.580 31.875 32.500 -0.075 0.000 0.713 126 K HN 0.254 8.351 8.250 -0.077 0.106 0.442 127 R N -1.902 118.531 120.500 -0.113 0.000 2.103 127 R HA -0.302 3.971 4.340 -0.112 0.000 0.234 127 R C 2.583 178.827 176.300 -0.093 0.000 1.132 127 R CA 2.767 58.796 56.100 -0.117 0.000 0.925 127 R CB -0.596 29.615 30.300 -0.147 0.000 0.842 127 R HN -0.170 8.008 8.270 -0.140 0.008 0.430 128 I N -0.582 119.930 120.570 -0.097 0.000 2.179 128 I HA -0.416 3.696 4.170 -0.096 0.000 0.242 128 I C 2.234 178.394 176.117 0.072 0.000 1.088 128 I CA 3.891 65.167 61.300 -0.040 0.000 1.357 128 I CB -0.277 37.695 38.000 -0.046 0.000 1.051 128 I HN -0.098 8.050 8.210 -0.102 0.000 0.409 129 L N -0.104 121.142 121.223 0.037 0.000 2.043 129 L HA -0.447 3.929 4.340 0.060 0.000 0.212 129 L C 1.001 177.894 176.870 0.039 0.000 1.075 129 L CA 3.399 58.265 54.840 0.043 0.000 0.752 129 L CB -0.470 41.604 42.059 0.025 0.000 0.891 129 L HN 0.373 8.607 8.230 0.008 0.000 0.432 130 A N -2.769 120.063 122.820 0.020 0.000 1.929 130 A HA -0.279 4.050 4.320 0.016 0.000 0.216 130 A C 1.277 178.878 177.584 0.028 0.000 1.176 130 A CA 2.589 54.634 52.037 0.015 0.000 0.628 130 A CB -0.183 18.816 19.000 -0.003 0.000 0.816 130 A HN 0.136 8.178 8.150 0.004 0.109 0.444 131 S N -0.996 114.734 115.700 0.050 0.000 2.370 131 S HA -0.277 4.225 4.470 0.054 0.000 0.226 131 S C 1.860 176.551 174.600 0.151 0.000 1.033 131 S CA 2.789 61.053 58.200 0.107 0.000 1.011 131 S CB 0.508 63.793 63.200 0.143 0.000 0.852 131 S HN -0.226 8.020 8.310 0.032 0.084 0.457 132 L N -0.952 120.359 121.223 0.146 0.000 2.102 132 L HA -0.066 4.277 4.340 0.005 0.000 0.202 132 L C 1.075 177.948 176.870 0.005 0.000 1.076 132 L CA 1.253 56.122 54.840 0.048 0.000 0.761 132 L CB 0.910 42.985 42.059 0.027 0.000 0.921 132 L HN -0.358 7.957 8.230 0.157 0.009 0.444 133 G N -2.320 106.489 108.800 0.016 0.000 2.414 133 G HA2 -0.395 3.569 3.960 0.007 0.000 0.256 133 G HA3 -0.395 3.561 3.960 -0.007 0.000 0.256 133 G C -0.069 174.830 174.900 -0.002 0.000 1.128 133 G CA -0.196 44.905 45.100 0.002 0.000 0.944 133 G HN -0.303 8.008 8.290 0.034 0.000 0.500 134 D N 1.143 121.546 120.400 0.005 0.000 2.103 134 D HA -0.326 4.313 4.640 -0.003 0.000 0.190 134 D C -0.258 176.043 176.300 0.002 0.000 0.997 134 D CA 3.009 57.011 54.000 0.003 0.000 0.833 134 D CB 0.740 41.547 40.800 0.012 0.000 0.961 134 D HN -0.278 8.100 8.370 0.014 0.000 0.447 135 R N 0.000 120.503 120.500 0.006 0.000 2.786 135 R HA 0.000 4.341 4.340 0.002 0.000 0.208 135 R CA 0.000 56.103 56.100 0.005 0.000 0.921 135 R CB 0.000 30.305 30.300 0.009 0.000 0.687 135 R HN 0.000 8.275 8.270 0.009 0.000 0.535