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 1ghy_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 4.206 4.170 0.061 0.000 0.288 16 I C 0.000 176.145 176.117 0.046 0.000 1.063 16 I CA 0.000 61.327 61.300 0.046 0.000 1.566 16 I CB 0.000 38.011 38.000 0.018 0.000 1.214 17 V N 5.174 125.121 119.914 0.055 0.000 2.483 17 V HA 0.292 4.575 4.120 0.044 -0.137 0.295 17 V C 0.253 176.380 176.094 0.055 0.000 1.035 17 V CA -1.591 60.739 62.300 0.051 0.000 0.896 17 V CB 1.750 33.605 31.823 0.053 0.000 0.986 17 V HN 0.845 9.074 8.190 0.065 0.000 0.447 18 E N 2.331 122.558 120.200 0.044 0.000 2.389 18 E HA -0.420 3.948 4.350 0.030 0.000 0.243 18 E C -1.116 175.511 176.600 0.045 0.000 1.154 18 E CA 1.191 57.616 56.400 0.041 0.000 0.723 18 E CB -2.224 27.503 29.700 0.045 0.000 1.261 18 E HN 0.952 9.334 8.360 0.037 0.000 0.390 19 G N -4.150 104.671 108.800 0.035 0.000 2.820 19 G HA2 0.455 4.434 3.960 0.039 0.000 0.291 19 G HA3 0.455 4.482 3.960 0.021 -0.055 0.291 19 G C -1.629 173.279 174.900 0.013 0.000 1.323 19 G CA -1.040 44.077 45.100 0.027 0.000 1.055 19 G HN -0.454 7.854 8.290 0.030 0.000 0.520 20 S N -1.708 113.994 115.700 0.002 0.000 2.709 20 S HA 0.281 4.753 4.470 0.003 0.000 0.302 20 S C -1.642 172.948 174.600 -0.018 0.000 1.127 20 S CA -1.339 56.860 58.200 -0.002 0.000 0.905 20 S CB 3.174 66.377 63.200 0.005 0.000 1.151 20 S HN 0.342 8.651 8.310 -0.002 0.000 0.510 21 D N 1.230 121.625 120.400 -0.008 0.000 2.351 21 D HA 0.054 4.941 4.640 -0.049 -0.277 0.251 21 D C 0.256 176.557 176.300 0.001 0.000 1.137 21 D CA 0.577 54.570 54.000 -0.013 0.000 0.879 21 D CB 0.311 41.125 40.800 0.023 0.000 1.181 21 D HN 0.123 8.495 8.370 0.003 0.000 0.448 22 A N 4.778 127.588 122.820 -0.016 0.000 2.327 22 A HA -0.054 4.245 4.320 -0.034 0.000 0.255 22 A C -0.547 177.097 177.584 0.099 0.000 1.099 22 A CA -0.362 51.674 52.037 -0.002 0.000 0.801 22 A CB 1.405 20.369 19.000 -0.060 0.000 1.062 22 A HN 0.630 8.630 8.150 -0.073 0.106 0.496 23 E N -1.363 118.850 120.200 0.022 0.000 2.254 23 E HA 0.115 4.469 4.350 0.007 0.000 0.261 23 E C -0.686 175.876 176.600 -0.065 0.000 1.051 23 E CA -1.941 54.451 56.400 -0.013 0.000 0.902 23 E CB 1.411 31.084 29.700 -0.045 0.000 1.168 23 E HN -0.022 8.319 8.360 -0.032 0.000 0.423 24 I N 0.408 120.887 120.570 -0.152 0.000 2.556 24 I HA -0.143 3.863 4.170 -0.274 0.000 0.284 24 I C 1.265 177.334 176.117 -0.080 0.000 1.114 24 I CA 0.980 62.173 61.300 -0.179 0.000 1.418 24 I CB -0.353 37.556 38.000 -0.151 0.000 1.394 24 I HN 0.238 8.367 8.210 -0.135 0.000 0.552 25 G N 5.630 114.406 108.800 -0.040 0.000 2.155 25 G HA2 -0.374 3.529 3.960 -0.096 0.000 0.257 25 G HA3 -0.374 3.488 3.960 -0.164 0.000 0.257 25 G C 0.034 174.776 174.900 -0.264 0.000 0.983 25 G CA 0.788 45.809 45.100 -0.133 0.000 0.676 25 G HN 0.135 8.433 8.290 0.013 0.000 0.528 26 M N -0.881 118.570 119.600 -0.249 0.000 2.132 26 M HA -0.238 4.064 4.480 -0.298 0.000 0.263 26 M C -0.454 175.482 176.300 -0.606 0.000 1.065 26 M CA 2.772 57.872 55.300 -0.333 0.000 1.122 26 M CB 0.784 33.250 32.600 -0.223 0.000 1.365 26 M HN -0.622 7.515 8.290 -0.168 0.053 0.411 27 S N -3.840 111.466 115.700 -0.656 0.000 2.062 27 S HA 0.489 3.942 4.470 -1.695 0.000 0.163 27 S C -1.782 172.137 174.600 -1.136 0.000 1.612 27 S CA -2.120 55.422 58.200 -1.098 0.000 1.251 27 S CB 0.331 63.171 63.200 -0.600 0.000 1.174 27 S HN -0.048 7.993 8.310 -0.448 0.000 0.428 28 P HA 0.184 4.523 4.420 -0.309 -0.104 0.239 28 P C -0.411 176.696 177.300 -0.321 0.000 1.184 28 P CA 1.375 64.152 63.100 -0.537 0.000 0.760 28 P CB 0.003 31.470 31.700 -0.388 0.000 0.884 29 W N -5.499 115.792 121.300 -0.016 0.000 3.220 29 W HA 0.334 5.067 4.660 0.016 -0.063 0.328 29 W C -0.949 175.597 176.519 0.045 0.000 1.205 29 W CA -3.408 53.942 57.345 0.008 0.000 1.773 29 W CB -1.337 28.117 29.460 -0.009 0.000 1.086 29 W HN -0.465 6.575 8.180 -1.738 0.097 0.622 30 Q N 2.687 122.487 119.800 0.000 0.000 2.313 30 Q HA 0.162 4.762 4.340 0.225 -0.125 0.266 30 Q C -1.196 174.937 176.000 0.222 0.000 0.989 30 Q CA 0.350 56.225 55.803 0.120 0.000 0.890 30 Q CB 0.501 29.192 28.738 -0.079 0.000 1.200 30 Q HN -0.216 7.688 8.270 -0.320 0.175 0.396 31 V N 4.895 124.976 119.914 0.279 0.000 2.960 31 V HA 0.385 4.776 4.120 0.253 -0.119 0.315 31 V C -1.492 174.822 176.094 0.367 0.000 1.087 31 V CA -1.822 60.644 62.300 0.278 0.000 0.982 31 V CB 3.807 35.761 31.823 0.219 0.000 1.039 31 V HN 0.237 8.588 8.190 0.269 0.000 0.437 32 M N 3.514 123.265 119.600 0.251 0.000 2.253 32 M HA 0.459 5.253 4.480 0.318 -0.123 0.314 32 M C -2.133 174.251 176.300 0.140 0.000 1.019 32 M CA -1.235 54.169 55.300 0.173 0.000 0.932 32 M CB 3.391 35.872 32.600 -0.199 0.000 1.606 32 M HN 0.234 8.623 8.290 0.166 0.000 0.430 33 L N 6.185 127.507 121.223 0.165 0.000 2.276 33 L HA 0.506 5.075 4.340 0.145 -0.141 0.286 33 L C -1.763 175.222 176.870 0.193 0.000 1.061 33 L CA -0.776 54.152 54.840 0.148 0.000 0.807 33 L CB 0.802 42.924 42.059 0.105 0.000 1.177 33 L HN 0.810 9.048 8.230 0.183 0.102 0.429 34 F N 5.258 125.202 119.950 -0.011 0.000 2.532 34 F HA 0.826 5.498 4.527 -0.035 -0.166 0.321 34 F C -2.154 173.633 175.800 -0.021 0.000 1.089 34 F CA -2.011 55.971 58.000 -0.030 0.000 0.926 34 F CB 4.604 43.576 39.000 -0.047 0.000 1.168 34 F HN 0.723 9.174 8.300 0.252 0.000 0.459 35 R N 3.406 123.616 120.500 -0.483 0.000 2.523 35 R HA 0.653 5.057 4.340 -0.142 -0.150 0.216 35 R C 0.389 176.466 176.300 -0.372 0.000 1.279 35 R CA -2.028 53.884 56.100 -0.314 0.000 1.015 35 R CB 3.026 33.154 30.300 -0.286 0.000 1.756 35 R HN 0.859 8.631 8.270 -0.830 0.000 0.528 36 S N 0.600 116.239 115.700 -0.101 0.000 2.670 36 S HA 0.040 4.458 4.470 -0.087 0.000 0.308 36 S C -1.087 173.456 174.600 -0.095 0.000 1.232 36 S CA -0.019 58.128 58.200 -0.087 0.000 1.126 36 S CB -1.074 62.093 63.200 -0.054 0.000 0.897 36 S HN -0.311 7.942 8.310 -0.094 0.000 0.508 37 P HA -0.095 4.269 4.420 -0.094 0.000 0.271 37 P C -1.286 175.880 177.300 -0.224 0.000 1.238 37 P CA -0.378 62.648 63.100 -0.124 0.000 0.794 37 P CB 0.722 32.360 31.700 -0.102 0.000 0.959 38 Q N -0.551 119.113 119.800 -0.228 0.000 2.406 38 Q HA 0.153 4.356 4.340 -0.733 -0.302 0.242 38 Q C -0.612 175.068 176.000 -0.534 0.000 1.036 38 Q CA -0.222 55.310 55.803 -0.452 0.000 0.904 38 Q CB 0.462 29.176 28.738 -0.039 0.000 1.244 38 Q HN 0.262 8.451 8.270 -0.135 0.000 0.478 39 E N 1.993 121.688 120.200 -0.840 0.000 2.433 39 E HA 0.248 4.451 4.350 -0.245 0.000 0.278 39 E C -2.524 173.833 176.600 -0.404 0.000 0.976 39 E CA -2.345 53.790 56.400 -0.443 0.000 0.793 39 E CB 2.805 32.376 29.700 -0.214 0.000 1.311 39 E HN -0.082 7.631 8.360 -1.078 0.000 0.460 40 L N 0.642 121.822 121.223 -0.072 0.000 2.360 40 L HA 0.029 4.463 4.340 0.158 0.000 0.276 40 L C -1.286 175.591 176.870 0.011 0.000 1.121 40 L CA 0.963 55.839 54.840 0.060 0.000 0.845 40 L CB 0.457 42.570 42.059 0.090 0.000 1.143 40 L HN 0.204 8.416 8.230 -0.030 0.000 0.452 41 L N 6.758 128.000 121.223 0.032 0.000 2.347 41 L HA -0.104 4.235 4.340 -0.003 0.000 0.196 41 L C -0.818 176.083 176.870 0.052 0.000 1.072 41 L CA 1.532 56.382 54.840 0.017 0.000 0.817 41 L CB 2.251 44.309 42.059 -0.001 0.000 1.029 41 L HN 0.629 8.904 8.230 0.075 0.000 0.478 42 c N -6.454 112.200 118.600 0.089 0.000 3.272 42 c HA 0.303 5.089 4.570 0.112 -0.148 0.363 42 c C -1.728 172.470 174.090 0.180 0.000 1.514 42 c CA -0.911 55.481 56.329 0.105 0.000 1.185 42 c CB 3.678 46.209 42.510 0.035 0.000 1.716 42 c HN -0.728 7.565 8.230 0.106 0.000 0.440 43 G N -1.903 107.006 108.800 0.181 0.000 2.552 43 G HA2 0.830 5.138 3.960 0.329 0.000 0.324 43 G HA3 0.830 4.919 3.960 0.214 0.000 0.324 43 G C -3.012 172.003 174.900 0.192 0.000 1.217 43 G CA -1.498 43.744 45.100 0.236 0.000 0.989 43 G HN 0.520 8.891 8.290 0.134 0.000 0.490 44 A N -3.098 119.850 122.820 0.214 0.000 2.483 44 A HA 0.970 5.705 4.320 0.184 -0.304 0.294 44 A C -2.446 175.274 177.584 0.227 0.000 1.077 44 A CA -0.271 51.886 52.037 0.200 0.000 0.633 44 A CB 2.670 21.782 19.000 0.187 0.000 1.318 44 A HN -0.406 7.888 8.150 0.241 0.000 0.455 45 S N -2.588 113.249 115.700 0.227 0.000 2.569 45 S HA 0.978 5.847 4.470 0.296 -0.221 0.280 45 S C -0.972 173.772 174.600 0.240 0.000 1.111 45 S CA -1.765 56.590 58.200 0.258 0.000 0.887 45 S CB 3.939 67.279 63.200 0.234 0.000 1.095 45 S HN 0.524 8.963 8.310 0.215 0.000 0.476 46 L N 3.623 125.003 121.223 0.261 0.000 2.265 46 L HA 0.416 5.024 4.340 0.227 -0.131 0.288 46 L C -0.596 176.386 176.870 0.187 0.000 1.058 46 L CA -0.467 54.509 54.840 0.227 0.000 0.809 46 L CB 1.530 43.719 42.059 0.217 0.000 1.179 46 L HN 0.484 8.804 8.230 0.325 0.105 0.429 47 I N -0.764 119.918 120.570 0.185 0.000 4.139 47 I HA 0.524 4.737 4.170 0.071 0.000 0.320 47 I C -0.771 175.433 176.117 0.144 0.000 1.290 47 I CA -0.669 60.708 61.300 0.128 0.000 1.253 47 I CB 2.050 40.125 38.000 0.126 0.000 1.122 47 I HN 0.139 8.489 8.210 0.233 0.000 0.421 48 S N -1.008 114.832 115.700 0.233 0.000 2.794 48 S HA 0.185 4.801 4.470 0.242 0.000 0.299 48 S C -1.430 173.378 174.600 0.346 0.000 1.179 48 S CA -1.331 57.041 58.200 0.287 0.000 0.838 48 S CB 2.450 65.875 63.200 0.374 0.000 1.206 48 S HN -0.779 7.690 8.310 0.265 0.000 0.523 49 D N -2.694 117.918 120.400 0.354 0.000 2.347 49 D HA -0.036 4.904 4.640 0.500 0.000 0.213 49 D C 0.365 176.750 176.300 0.142 0.000 0.985 49 D CA 1.826 56.000 54.000 0.290 0.000 0.879 49 D CB -0.010 40.791 40.800 0.001 0.000 0.919 49 D HN 0.306 8.863 8.370 0.312 0.000 0.526 50 R N -2.482 118.090 120.500 0.120 0.000 2.419 50 R HA 0.251 4.539 4.340 -0.087 0.000 0.235 50 R C -1.763 174.406 176.300 -0.217 0.000 0.899 50 R CA 0.829 56.873 56.100 -0.092 0.000 1.048 50 R CB 2.041 32.202 30.300 -0.232 0.000 1.182 50 R HN -0.524 7.828 8.270 0.217 0.049 0.544 51 W N -3.026 118.339 121.300 0.108 0.000 2.666 51 W HA 0.755 5.663 4.660 0.113 -0.180 0.334 51 W C -1.155 175.436 176.519 0.120 0.000 1.051 51 W CA -0.954 56.455 57.345 0.107 0.000 1.224 51 W CB 2.811 32.319 29.460 0.080 0.000 1.405 51 W HN -0.746 7.543 8.180 0.354 0.103 0.513 52 V N 1.400 121.544 119.914 0.383 0.000 2.680 52 V HA 0.851 5.325 4.120 0.266 -0.195 0.309 52 V C -2.081 174.195 176.094 0.305 0.000 1.052 52 V CA -1.473 60.997 62.300 0.284 0.000 0.908 52 V CB 3.745 35.693 31.823 0.209 0.000 1.001 52 V HN 0.710 9.155 8.190 0.425 0.000 0.431 53 L N 6.739 128.115 121.223 0.256 0.000 2.329 53 L HA 0.902 5.553 4.340 0.274 -0.146 0.279 53 L C -1.716 175.280 176.870 0.211 0.000 1.014 53 L CA -1.483 53.503 54.840 0.243 0.000 0.814 53 L CB 3.585 45.774 42.059 0.217 0.000 1.257 53 L HN 0.823 9.195 8.230 0.237 0.000 0.424 54 T N 5.064 119.735 114.554 0.196 0.000 2.647 54 T HA 0.531 5.180 4.350 0.148 -0.211 0.295 54 T C -2.248 172.516 174.700 0.106 0.000 1.126 54 T CA -2.561 59.624 62.100 0.142 0.000 1.040 54 T CB 2.762 71.701 68.868 0.118 0.000 1.472 54 T HN 0.555 8.928 8.240 0.221 0.000 0.500 55 A N 0.024 122.867 122.820 0.039 0.000 2.301 55 A HA 0.410 4.905 4.320 0.039 -0.152 0.312 55 A C 0.511 178.031 177.584 -0.106 0.000 1.182 55 A CA -1.911 50.124 52.037 -0.004 0.000 0.826 55 A CB 1.216 20.215 19.000 -0.001 0.000 1.134 55 A HN 0.415 8.578 8.150 0.021 0.000 0.501 56 A N 4.147 126.850 122.820 -0.195 0.000 2.070 56 A HA -0.209 3.983 4.320 -0.214 0.000 0.220 56 A C 1.031 178.410 177.584 -0.341 0.000 1.159 56 A CA 2.977 54.777 52.037 -0.396 0.000 0.656 56 A CB -0.518 17.905 19.000 -0.961 0.000 0.800 56 A HN 0.657 8.706 8.150 -0.169 -0.000 0.453 57 H N -5.831 113.120 119.070 -0.198 0.000 2.547 57 H HA 0.133 4.978 4.556 0.107 -0.225 0.266 57 H C 1.099 176.451 175.328 0.040 0.000 0.988 57 H CA 0.556 56.629 56.048 0.042 0.000 1.147 57 H CB -1.461 28.415 29.762 0.191 0.000 1.365 57 H HN -0.104 8.387 8.280 -0.036 -0.232 0.589 58 c N -1.851 116.556 118.600 -0.321 0.000 2.468 58 c HA -0.081 4.350 4.570 -0.232 0.000 0.277 58 c C -0.157 173.885 174.090 -0.079 0.000 1.400 58 c CA 2.226 58.421 56.329 -0.223 0.000 1.770 58 c CB -1.217 41.188 42.510 -0.176 0.000 1.905 58 c HN -0.510 7.349 8.230 -0.319 0.180 0.519 59 L N -2.864 118.323 121.223 -0.060 0.000 2.331 59 L HA 0.302 4.627 4.340 -0.024 0.000 0.268 59 L C -0.319 176.544 176.870 -0.011 0.000 1.015 59 L CA -0.909 53.915 54.840 -0.026 0.000 0.807 59 L CB 1.823 43.871 42.059 -0.017 0.000 1.293 59 L HN -0.726 7.299 8.230 -0.088 0.153 0.451 60 T N -0.469 114.066 114.554 -0.031 0.000 2.937 60 T HA 0.307 4.634 4.350 -0.039 0.000 0.283 60 T C 0.932 175.612 174.700 -0.033 0.000 1.012 60 T CA -1.898 60.181 62.100 -0.036 0.000 0.997 60 T CB 1.767 70.612 68.868 -0.037 0.000 1.136 60 T HN 0.336 9.077 8.240 -0.031 -0.520 0.551 61 E N 3.227 123.402 120.200 -0.043 0.000 2.035 61 E HA -0.494 3.836 4.350 -0.033 0.000 0.204 61 E C 1.712 178.296 176.600 -0.025 0.000 1.025 61 E CA 3.819 60.195 56.400 -0.039 0.000 0.835 61 E CB -1.007 28.660 29.700 -0.055 0.000 0.764 61 E HN 0.684 9.012 8.360 -0.054 0.000 0.457 62 N N -2.468 116.215 118.700 -0.028 0.000 2.635 62 N HA -0.217 4.512 4.740 -0.018 0.000 0.191 62 N C -0.205 175.293 175.510 -0.019 0.000 1.155 62 N CA 2.073 55.110 53.050 -0.022 0.000 0.927 62 N CB -0.874 37.598 38.487 -0.024 0.000 0.976 62 N HN 0.270 8.629 8.380 -0.035 0.000 0.448 63 D N -2.593 117.795 120.400 -0.021 0.000 2.407 63 D HA 0.159 4.782 4.640 -0.028 0.000 0.208 63 D C -1.727 174.562 176.300 -0.019 0.000 1.083 63 D CA 1.147 55.132 54.000 -0.026 0.000 0.844 63 D CB 1.946 42.726 40.800 -0.034 0.000 0.967 63 D HN -0.221 7.921 8.370 -0.022 0.215 0.506 64 L N -2.133 119.089 121.223 -0.001 0.000 2.323 64 L HA 0.788 5.313 4.340 0.024 -0.170 0.265 64 L C -1.801 175.101 176.870 0.054 0.000 1.012 64 L CA -1.166 53.689 54.840 0.026 0.000 0.820 64 L CB 3.207 45.282 42.059 0.026 0.000 1.334 64 L HN -0.291 7.771 8.230 -0.004 0.166 0.427 65 L N -1.077 120.208 121.223 0.103 0.000 2.388 65 L HA 0.609 5.108 4.340 0.072 -0.116 0.264 65 L C -2.103 174.837 176.870 0.117 0.000 0.998 65 L CA -1.607 53.300 54.840 0.112 0.000 0.817 65 L CB 5.158 47.319 42.059 0.171 0.000 1.338 65 L HN 0.273 8.580 8.230 0.128 0.000 0.414 66 V N 3.151 123.113 119.914 0.081 0.000 2.409 66 V HA 0.431 4.773 4.120 0.101 -0.161 0.291 66 V C -1.706 174.419 176.094 0.051 0.000 1.020 66 V CA -1.199 61.151 62.300 0.082 0.000 0.848 66 V CB 2.493 34.364 31.823 0.080 0.000 0.990 66 V HN 0.440 8.668 8.190 0.063 0.000 0.430 67 R N 7.722 128.237 120.500 0.024 0.000 2.295 67 R HA 0.746 5.264 4.340 -0.016 -0.188 0.324 67 R C -0.790 175.524 176.300 0.022 0.000 0.968 67 R CA -1.437 54.644 56.100 -0.031 0.000 0.837 67 R CB 1.552 31.753 30.300 -0.165 0.000 1.133 67 R HN 0.768 9.064 8.270 0.042 0.000 0.450 68 I N 1.323 121.919 120.570 0.044 0.000 2.603 68 I HA 0.291 4.538 4.170 0.127 0.000 0.300 68 I C 0.130 176.289 176.117 0.069 0.000 1.017 68 I CA -1.730 59.625 61.300 0.091 0.000 1.098 68 I CB 2.762 40.831 38.000 0.115 0.000 1.279 68 I HN 0.705 8.933 8.210 0.029 0.000 0.437 69 G N 2.944 111.804 108.800 0.100 0.000 2.157 69 G HA2 -0.425 3.849 3.960 0.133 0.000 0.239 69 G HA3 -0.425 3.573 3.960 0.064 0.000 0.239 69 G C -1.182 173.747 174.900 0.049 0.000 0.982 69 G CA -0.021 45.132 45.100 0.087 0.000 0.650 69 G HN 0.443 8.809 8.290 0.127 0.000 0.527 70 K N -1.351 119.112 120.400 0.105 0.000 2.126 70 K HA 0.132 4.586 4.320 0.017 -0.124 0.257 70 K C -1.510 175.314 176.600 0.373 0.000 1.007 70 K CA 0.127 56.497 56.287 0.138 0.000 0.928 70 K CB 0.897 33.387 32.500 -0.016 0.000 1.013 70 K HN -0.513 7.770 8.250 0.139 0.051 0.473 71 H N 1.359 120.547 119.070 0.197 0.000 1.955 71 H HA 0.237 4.956 4.556 0.272 0.000 0.196 71 H C 0.173 175.709 175.328 0.346 0.000 0.891 71 H CA 0.989 57.178 56.048 0.234 0.000 1.001 71 H CB 3.383 33.175 29.762 0.049 0.000 1.195 71 H HN 0.148 8.974 8.280 0.188 -0.433 0.384 72 S N -0.019 115.760 115.700 0.132 0.000 2.549 72 S HA 0.047 4.696 4.470 0.017 -0.168 0.279 72 S C 0.560 175.086 174.600 -0.123 0.000 1.321 72 S CA -0.111 58.100 58.200 0.020 0.000 1.054 72 S CB 0.882 64.080 63.200 -0.004 0.000 0.899 72 S HN -0.393 8.423 8.310 0.162 -0.408 0.497 73 R N 7.158 127.572 120.500 -0.143 0.000 2.055 73 R HA -0.166 3.555 4.340 -1.032 0.000 0.228 73 R C 1.215 177.343 176.300 -0.287 0.000 1.143 73 R CA 3.216 59.067 56.100 -0.416 0.000 0.945 73 R CB 0.189 30.419 30.300 -0.117 0.000 0.841 73 R HN 0.710 8.868 8.270 -0.006 0.108 0.429 74 T N -5.317 109.160 114.554 -0.129 0.000 3.067 74 T HA 0.019 4.328 4.350 -0.068 0.000 0.257 74 T C 0.545 175.203 174.700 -0.070 0.000 1.105 74 T CA 0.402 62.456 62.100 -0.075 0.000 1.104 74 T CB 0.128 68.984 68.868 -0.020 0.000 0.925 74 T HN -0.067 8.125 8.240 -0.080 0.000 0.498 75 R N 1.029 121.482 120.500 -0.079 0.000 2.500 75 R HA 0.209 4.540 4.340 -0.015 0.000 0.277 75 R C -1.216 175.043 176.300 -0.069 0.000 1.026 75 R CA -1.760 54.310 56.100 -0.049 0.000 1.058 75 R CB 0.713 30.990 30.300 -0.037 0.000 1.078 75 R HN -0.787 7.428 8.270 -0.092 0.000 0.509 76 Y N 3.487 123.711 120.300 -0.127 0.000 2.486 76 Y HA 0.324 4.926 4.550 -0.187 -0.164 0.356 76 Y C 0.331 176.165 175.900 -0.109 0.000 1.330 76 Y CA -0.811 57.204 58.100 -0.142 0.000 1.557 76 Y CB 1.747 40.134 38.460 -0.121 0.000 1.647 76 Y HN 0.104 8.439 8.280 0.093 0.000 0.585 77 R N 0.981 121.126 120.500 -0.590 0.000 2.563 77 R HA 0.248 4.208 4.340 -0.633 0.000 0.262 77 R C -0.771 175.386 176.300 -0.238 0.000 1.128 77 R CA 0.736 56.594 56.100 -0.404 0.000 0.969 77 R CB 1.447 31.703 30.300 -0.073 0.000 1.251 77 R HN 0.376 8.396 8.270 -0.416 0.000 0.442 78 N N 1.366 119.965 118.700 -0.169 0.000 2.955 78 N HA -0.377 4.333 4.740 -0.048 0.000 0.230 78 N C -1.122 174.319 175.510 -0.116 0.000 0.891 78 N CA 1.712 54.706 53.050 -0.094 0.000 1.002 78 N CB -0.331 38.120 38.487 -0.060 0.000 1.063 78 N HN 0.667 8.955 8.380 -0.154 0.000 0.601 79 I N -2.584 117.859 120.570 -0.211 0.000 3.366 79 I HA -0.103 3.967 4.170 -0.166 0.000 0.267 79 I C -1.539 174.471 176.117 -0.179 0.000 1.149 79 I CA 0.288 61.440 61.300 -0.248 0.000 1.436 79 I CB 1.998 39.732 38.000 -0.443 0.000 1.379 79 I HN -0.431 7.514 8.210 -0.282 0.096 0.460 80 E N 0.031 120.088 120.200 -0.238 0.000 2.318 80 E HA 0.248 4.674 4.350 -0.079 -0.125 0.265 80 E C -0.707 175.838 176.600 -0.092 0.000 1.069 80 E CA -0.870 55.437 56.400 -0.155 0.000 0.893 80 E CB 1.554 31.125 29.700 -0.216 0.000 1.076 80 E HN -0.424 7.733 8.360 -0.338 0.000 0.414 81 K N -0.200 120.189 120.400 -0.019 0.000 2.375 81 K HA 0.411 4.750 4.320 0.032 0.000 0.249 81 K C -1.760 174.859 176.600 0.031 0.000 0.942 81 K CA -1.311 54.991 56.287 0.025 0.000 0.806 81 K CB 3.847 36.376 32.500 0.049 0.000 1.227 81 K HN 0.511 8.757 8.250 -0.007 0.000 0.430 82 I N 2.682 123.280 120.570 0.046 0.000 2.465 82 I HA 0.841 5.230 4.170 0.023 -0.206 0.291 82 I C -0.426 175.710 176.117 0.032 0.000 1.014 82 I CA -1.177 60.144 61.300 0.035 0.000 1.093 82 I CB 2.796 40.822 38.000 0.044 0.000 1.267 82 I HN 0.303 8.546 8.210 0.055 0.000 0.431 83 S N 6.455 122.174 115.700 0.032 0.000 2.600 83 S HA 0.454 4.933 4.470 0.015 0.000 0.300 83 S C -1.775 172.836 174.600 0.018 0.000 1.087 83 S CA -1.067 57.146 58.200 0.022 0.000 0.965 83 S CB 2.900 66.115 63.200 0.024 0.000 1.089 83 S HN 0.691 9.022 8.310 0.036 0.000 0.496 84 M N 0.162 119.763 119.600 0.003 0.000 2.705 84 M HA 0.170 4.657 4.480 0.011 0.000 0.311 84 M C -1.065 175.225 176.300 -0.018 0.000 1.214 84 M CA -0.701 54.598 55.300 -0.002 0.000 0.920 84 M CB 2.482 35.077 32.600 -0.009 0.000 1.687 84 M HN 0.184 8.471 8.290 -0.005 0.000 0.481 85 L N -1.060 120.150 121.223 -0.022 0.000 2.334 85 L HA 0.343 4.788 4.340 -0.057 -0.140 0.275 85 L C -0.871 175.960 176.870 -0.064 0.000 1.036 85 L CA -0.523 54.290 54.840 -0.045 0.000 0.807 85 L CB 0.949 42.989 42.059 -0.032 0.000 1.231 85 L HN 0.618 8.840 8.230 -0.014 0.000 0.438 86 E N 1.226 121.371 120.200 -0.093 0.000 2.152 86 E HA -0.042 4.263 4.350 -0.076 0.000 0.195 86 E C 0.130 176.657 176.600 -0.121 0.000 0.934 86 E CA 1.170 57.512 56.400 -0.096 0.000 0.869 86 E CB 1.868 31.502 29.700 -0.110 0.000 0.842 86 E HN 0.714 9.007 8.360 -0.111 0.000 0.472 87 K N -3.707 116.599 120.400 -0.157 0.000 2.512 87 K HA 0.270 4.512 4.320 -0.280 -0.090 0.263 87 K C -2.189 174.235 176.600 -0.293 0.000 0.966 87 K CA -2.258 53.852 56.287 -0.295 0.000 0.851 87 K CB 3.885 36.141 32.500 -0.408 0.000 1.395 87 K HN -0.693 7.470 8.250 -0.146 0.000 0.440 88 I N 0.168 120.489 120.570 -0.415 0.000 2.545 88 I HA 0.453 4.784 4.170 0.018 -0.150 0.292 88 I C -0.962 174.955 176.117 -0.333 0.000 1.040 88 I CA -1.138 60.056 61.300 -0.176 0.000 1.068 88 I CB 3.380 41.337 38.000 -0.072 0.000 1.251 88 I HN 0.399 8.303 8.210 -0.510 0.000 0.424 89 Y N 5.390 125.809 120.300 0.199 0.000 2.338 89 Y HA 0.163 4.823 4.550 0.183 0.000 0.333 89 Y C -1.748 174.372 175.900 0.367 0.000 0.968 89 Y CA -0.871 57.385 58.100 0.260 0.000 1.123 89 Y CB 2.394 41.021 38.460 0.279 0.000 1.165 89 Y HN 0.978 9.491 8.280 0.389 0.000 0.452 90 I N 2.103 122.919 120.570 0.409 0.000 2.525 90 I HA 0.212 4.520 4.170 0.230 0.000 0.301 90 I C -0.561 175.694 176.117 0.230 0.000 0.992 90 I CA -2.209 59.249 61.300 0.262 0.000 1.162 90 I CB 1.726 39.833 38.000 0.179 0.000 1.332 90 I HN 0.381 8.797 8.210 0.344 0.000 0.458 91 H N 7.268 126.218 119.070 -0.199 0.000 3.004 91 H HA 0.043 4.055 4.556 -0.907 0.000 0.316 91 H C 0.278 175.545 175.328 -0.101 0.000 1.014 91 H CA 0.469 56.169 56.048 -0.580 0.000 1.454 91 H CB 1.500 30.795 29.762 -0.778 0.000 1.472 91 H HN -0.327 7.904 8.280 -0.082 0.000 0.571 92 P HA -0.186 4.344 4.420 0.183 0.000 0.220 92 P C -0.084 177.349 177.300 0.221 0.000 1.144 92 P CA 1.518 64.714 63.100 0.159 0.000 0.800 92 P CB 0.346 32.111 31.700 0.109 0.000 0.772 93 R N -3.645 117.084 120.500 0.382 0.000 2.609 93 R HA 0.209 4.597 4.340 0.080 0.000 0.326 93 R C -0.573 175.752 176.300 0.042 0.000 1.090 93 R CA -1.349 54.836 56.100 0.143 0.000 1.072 93 R CB -0.403 29.937 30.300 0.067 0.000 1.330 93 R HN -0.306 8.480 8.270 0.936 0.046 0.572 94 Y N 3.630 123.939 120.300 0.015 0.000 2.465 94 Y HA 0.048 4.812 4.550 -0.098 -0.273 0.331 94 Y C -0.878 175.027 175.900 0.008 0.000 1.102 94 Y CA -1.378 56.721 58.100 -0.002 0.000 1.358 94 Y CB 0.356 38.874 38.460 0.097 0.000 1.213 94 Y HN -0.405 7.986 8.280 0.315 0.079 0.525 95 N N 8.230 126.753 118.700 -0.296 0.000 2.918 95 N HA 0.125 4.521 4.740 -0.573 0.000 0.247 95 N C -0.788 174.372 175.510 -0.584 0.000 1.117 95 N CA -2.007 50.759 53.050 -0.474 0.000 1.005 95 N CB -0.590 37.727 38.487 -0.284 0.000 1.297 95 N HN 0.403 8.750 8.380 -0.056 0.000 0.513 96 W N 3.055 123.884 121.300 -0.784 0.000 2.423 96 W HA 0.045 4.422 4.660 -0.471 0.000 0.447 96 W C -0.522 175.815 176.519 -0.304 0.000 0.711 96 W CA -2.287 54.715 57.345 -0.571 0.000 2.283 96 W CB -2.530 26.622 29.460 -0.512 0.000 0.914 96 W HN -0.168 7.337 8.180 -1.124 0.000 0.641 97 E N 3.234 123.236 120.200 -0.330 0.000 2.160 97 E HA -0.546 3.662 4.350 -0.238 0.000 0.237 97 E C -0.329 176.094 176.600 -0.294 0.000 1.069 97 E CA 3.481 59.721 56.400 -0.267 0.000 0.950 97 E CB -0.025 29.529 29.700 -0.242 0.000 0.832 97 E HN -0.255 8.147 8.360 -0.386 -0.274 0.496 98 N N -4.375 114.151 118.700 -0.290 0.000 2.241 98 N HA -0.007 4.390 4.740 -0.572 0.000 0.238 98 N C -0.568 174.773 175.510 -0.281 0.000 1.244 98 N CA -0.809 52.013 53.050 -0.380 0.000 0.880 98 N CB 0.248 38.567 38.487 -0.280 0.000 1.179 98 N HN -0.242 7.988 8.380 -0.250 0.000 0.513 99 L N -3.480 117.649 121.223 -0.156 0.000 3.597 99 L HA -0.493 4.042 4.340 0.136 -0.113 0.440 99 L C -1.932 175.055 176.870 0.195 0.000 1.277 99 L CA 0.652 55.551 54.840 0.099 0.000 0.852 99 L CB -2.873 39.292 42.059 0.177 0.000 1.708 99 L HN -0.101 8.007 8.230 -0.203 0.000 0.885 100 D N -1.523 118.920 120.400 0.071 0.000 2.350 100 D HA -0.047 4.660 4.640 0.112 0.000 0.249 100 D C 0.035 176.376 176.300 0.069 0.000 1.119 100 D CA 0.607 54.644 54.000 0.062 0.000 0.886 100 D CB 1.216 42.000 40.800 -0.026 0.000 1.195 100 D HN -0.730 7.708 8.370 -0.034 -0.089 0.437 101 R N -1.127 119.385 120.500 0.020 0.000 3.332 101 R HA -0.415 3.853 4.340 -0.119 0.000 0.263 101 R C -1.412 174.908 176.300 0.033 0.000 1.053 101 R CA 0.928 56.961 56.100 -0.112 0.000 0.705 101 R CB -1.374 28.654 30.300 -0.454 0.000 1.166 101 R HN 0.695 8.990 8.270 0.042 0.000 0.427 102 D N -1.166 119.308 120.400 0.123 0.000 2.508 102 D HA 0.026 4.639 4.640 -0.045 0.000 0.224 102 D C -1.935 174.373 176.300 0.013 0.000 1.171 102 D CA -0.142 53.912 54.000 0.089 0.000 1.006 102 D CB -0.404 40.545 40.800 0.249 0.000 1.073 102 D HN -0.069 8.382 8.370 0.134 0.000 0.513 103 I N 3.106 123.638 120.570 -0.063 0.000 2.827 103 I HA 0.772 5.162 4.170 0.088 -0.167 0.298 103 I C -3.210 172.941 176.117 0.056 0.000 1.235 103 I CA -1.699 59.626 61.300 0.041 0.000 1.021 103 I CB 4.298 42.354 38.000 0.093 0.000 1.259 103 I HN -0.319 7.781 8.210 -0.145 0.023 0.427 104 A N 5.140 128.089 122.820 0.215 0.000 2.574 104 A HA 0.951 5.691 4.320 0.471 -0.137 0.297 104 A C -2.828 175.009 177.584 0.422 0.000 1.062 104 A CA -1.353 50.883 52.037 0.331 0.000 0.686 104 A CB 3.908 23.010 19.000 0.171 0.000 1.285 104 A HN 0.514 8.799 8.150 0.224 0.000 0.403 105 L N 0.338 121.876 121.223 0.525 0.000 2.342 105 L HA 0.878 5.626 4.340 0.415 -0.159 0.271 105 L C -1.290 175.922 176.870 0.569 0.000 1.008 105 L CA -1.735 53.399 54.840 0.491 0.000 0.818 105 L CB 4.422 46.678 42.059 0.329 0.000 1.296 105 L HN 0.695 9.200 8.230 0.634 0.105 0.427 106 M N -0.541 119.370 119.600 0.519 0.000 2.393 106 M HA 0.686 5.503 4.480 0.279 -0.169 0.299 106 M C -1.749 174.644 176.300 0.155 0.000 1.103 106 M CA -1.295 54.190 55.300 0.307 0.000 0.910 106 M CB 3.431 36.134 32.600 0.171 0.000 1.659 106 M HN 0.715 9.324 8.290 0.530 0.000 0.445 107 K N 3.664 123.988 120.400 -0.128 0.000 2.185 107 K HA 0.632 4.440 4.320 -1.102 -0.149 0.269 107 K C -1.250 175.156 176.600 -0.322 0.000 0.987 107 K CA -1.598 54.292 56.287 -0.662 0.000 0.865 107 K CB 2.990 35.042 32.500 -0.746 0.000 1.090 107 K HN 0.813 8.939 8.250 -0.026 0.109 0.450 108 L N 5.490 126.530 121.223 -0.305 0.000 2.418 108 L HA 0.137 4.542 4.340 -0.099 -0.124 0.265 108 L C 0.199 176.981 176.870 -0.145 0.000 1.143 108 L CA 0.188 54.940 54.840 -0.148 0.000 0.809 108 L CB 0.347 42.355 42.059 -0.086 0.000 1.124 108 L HN 0.523 8.502 8.230 -0.420 0.000 0.456 109 K N 0.150 120.497 120.400 -0.088 0.000 2.002 109 K HA -0.257 4.015 4.320 -0.080 0.000 0.209 109 K C 0.433 176.994 176.600 -0.066 0.000 1.048 109 K CA 1.872 58.117 56.287 -0.071 0.000 0.930 109 K CB 0.706 33.179 32.500 -0.045 0.000 0.714 109 K HN 0.615 8.825 8.250 -0.066 0.000 0.438 110 K N -2.821 117.547 120.400 -0.053 0.000 2.318 110 K HA 0.348 4.639 4.320 -0.049 0.000 0.249 110 K C -2.988 173.585 176.600 -0.046 0.000 0.942 110 K CA -2.710 53.550 56.287 -0.045 0.000 0.808 110 K CB 0.878 33.360 32.500 -0.029 0.000 1.189 110 K HN -0.067 8.156 8.250 -0.045 0.000 0.428 111 P HA -0.124 4.444 4.420 -0.039 -0.172 0.267 111 P C -0.940 176.336 177.300 -0.040 0.000 1.200 111 P CA -0.116 62.955 63.100 -0.049 0.000 0.772 111 P CB 0.369 32.027 31.700 -0.070 0.000 0.855 112 V N 2.559 122.461 119.914 -0.019 0.000 2.834 112 V HA 0.117 4.239 4.120 0.003 0.000 0.313 112 V C -1.375 174.664 176.094 -0.092 0.000 1.060 112 V CA -2.390 59.916 62.300 0.011 0.000 0.989 112 V CB 2.370 34.259 31.823 0.110 0.000 1.041 112 V HN -0.232 7.960 8.190 0.003 0.000 0.459 113 A N 6.387 129.170 122.820 -0.061 0.000 2.324 113 A HA 0.352 4.422 4.320 -0.417 0.000 0.330 113 A C -1.243 176.372 177.584 0.051 0.000 1.165 113 A CA -0.836 51.104 52.037 -0.162 0.000 0.813 113 A CB 1.510 20.467 19.000 -0.073 0.000 1.197 113 A HN 0.057 8.211 8.150 0.006 0.000 0.484 114 F N -0.353 119.627 119.950 0.050 0.000 2.382 114 F HA 0.076 4.733 4.527 0.082 -0.080 0.331 114 F C 0.148 175.994 175.800 0.077 0.000 1.121 114 F CA -2.267 55.779 58.000 0.076 0.000 1.183 114 F CB 0.583 39.636 39.000 0.089 0.000 1.207 114 F HN -0.022 8.043 8.300 -0.392 0.000 0.555 115 S N 0.773 116.645 115.700 0.287 0.000 2.903 115 S HA 0.290 4.830 4.470 0.116 0.000 0.314 115 S C -0.294 174.315 174.600 0.013 0.000 1.177 115 S CA -1.043 57.240 58.200 0.138 0.000 0.859 115 S CB 2.202 65.506 63.200 0.174 0.000 1.265 115 S HN 0.235 8.731 8.310 0.310 0.000 0.584 116 D N -1.832 118.445 120.400 -0.205 0.000 2.347 116 D HA 0.066 4.531 4.640 -0.292 0.000 0.215 116 D C -0.383 175.552 176.300 -0.609 0.000 0.976 116 D CA 2.104 55.826 54.000 -0.463 0.000 0.884 116 D CB -0.169 40.199 40.800 -0.720 0.000 0.915 116 D HN 0.499 8.761 8.370 -0.180 0.000 0.526 117 Y N -4.442 115.844 120.300 -0.025 0.000 2.453 117 Y HA 0.095 4.581 4.550 -0.106 0.000 0.247 117 Y C -0.654 175.226 175.900 -0.034 0.000 1.124 117 Y CA -0.548 57.519 58.100 -0.056 0.000 1.243 117 Y CB 1.831 40.266 38.460 -0.042 0.000 1.213 117 Y HN -0.511 7.650 8.280 -0.088 0.067 0.523 118 I N -1.264 119.386 120.570 0.135 0.000 2.478 118 I HA 0.573 5.017 4.170 0.099 -0.214 0.287 118 I C -1.954 174.233 176.117 0.117 0.000 1.042 118 I CA -0.916 60.471 61.300 0.144 0.000 1.067 118 I CB 2.434 40.568 38.000 0.224 0.000 1.233 118 I HN -0.611 7.555 8.210 0.118 0.115 0.431 119 H N 7.796 126.782 119.070 -0.140 0.000 3.112 119 H HA 0.317 4.317 4.556 -0.928 0.000 0.347 119 H C -3.206 172.019 175.328 -0.172 0.000 1.188 119 H CA -1.420 54.397 56.048 -0.386 0.000 1.240 119 H CB 4.345 33.987 29.762 -0.200 0.000 1.920 119 H HN 0.263 8.475 8.280 0.045 0.095 0.535 120 P HA 0.187 4.818 4.420 0.084 -0.160 0.276 120 P C -1.494 175.858 177.300 0.087 0.000 1.252 120 P CA -0.727 62.314 63.100 -0.099 0.000 0.802 120 P CB 1.484 33.060 31.700 -0.207 0.000 1.035 121 V N -1.054 118.835 119.914 -0.042 0.000 2.834 121 V HA 0.138 3.910 4.120 -0.580 0.000 0.313 121 V C -0.417 175.519 176.094 -0.264 0.000 1.060 121 V CA -1.797 60.233 62.300 -0.451 0.000 0.989 121 V CB 3.006 34.287 31.823 -0.903 0.000 1.041 121 V HN -0.051 8.145 8.190 0.010 0.000 0.459 122 C N 5.558 124.655 119.300 -0.338 0.000 2.398 122 C HA 0.212 4.605 4.460 -0.111 0.000 0.364 122 C C -0.904 174.076 174.990 -0.015 0.000 1.219 122 C CA 0.048 58.938 59.018 -0.214 0.000 2.312 122 C CB 0.607 28.040 27.740 -0.511 0.000 2.428 122 C HN -0.097 7.842 8.230 -0.486 0.000 0.564 123 L N 0.897 122.194 121.223 0.122 0.000 2.322 123 L HA 0.521 4.978 4.340 0.195 0.000 0.279 123 L C -0.906 176.163 176.870 0.331 0.000 1.036 123 L CA -2.292 52.669 54.840 0.202 0.000 0.807 123 L CB 1.391 43.537 42.059 0.145 0.000 1.226 123 L HN 0.272 8.562 8.230 0.100 0.000 0.433 124 P HA 0.134 4.567 4.420 0.022 0.000 0.278 124 P C -2.302 175.089 177.300 0.152 0.000 1.258 124 P CA -0.920 62.252 63.100 0.121 0.000 0.811 124 P CB 0.761 32.465 31.700 0.007 0.000 1.063 125 D N -2.413 117.940 120.400 -0.079 0.000 2.340 125 D HA 0.160 4.941 4.640 0.234 0.000 0.243 125 D C 1.048 177.035 176.300 -0.522 0.000 0.988 125 D CA -2.334 51.637 54.000 -0.049 0.000 0.959 125 D CB 2.339 43.119 40.800 -0.033 0.000 1.226 125 D HN -0.359 7.859 8.370 -0.254 0.000 0.509 126 R N -0.335 119.798 120.500 -0.612 0.000 2.140 126 R HA -0.478 2.681 4.340 -1.968 0.000 0.250 126 R C 1.919 177.899 176.300 -0.533 0.000 1.150 126 R CA 4.145 59.717 56.100 -0.881 0.000 0.966 126 R CB -0.004 30.186 30.300 -0.183 0.000 0.869 126 R HN 0.451 8.667 8.270 -0.090 0.000 0.445 127 E N -3.153 116.850 120.200 -0.329 0.000 2.047 127 E HA -0.161 4.064 4.350 -0.209 0.000 0.191 127 E C 0.362 176.791 176.600 -0.285 0.000 0.987 127 E CA 2.068 58.321 56.400 -0.245 0.000 0.799 127 E CB -0.246 29.354 29.700 -0.167 0.000 0.752 127 E HN -0.427 7.846 8.360 -0.267 -0.073 0.449 128 T N 1.416 115.758 114.554 -0.353 0.000 2.793 128 T HA -0.234 3.914 4.350 -0.336 0.000 0.289 128 T C 0.325 174.805 174.700 -0.367 0.000 0.956 128 T CA 3.083 64.936 62.100 -0.412 0.000 1.177 128 T CB -0.681 67.769 68.868 -0.696 0.000 0.897 128 T HN -0.334 8.045 8.240 -0.355 -0.351 0.533 129 L N 0.456 121.629 121.223 -0.083 0.000 2.462 129 L HA -0.403 4.101 4.340 0.273 0.000 0.463 129 L C -0.414 176.386 176.870 -0.115 0.000 0.716 129 L CA 1.675 56.524 54.840 0.016 0.000 2.997 129 L CB -1.856 40.180 42.059 -0.037 0.000 0.811 129 L HN 0.833 8.969 8.230 -0.156 0.000 0.710 130 L N -0.354 120.722 121.223 -0.245 0.000 2.437 130 L HA -0.027 4.077 4.340 -0.392 0.000 0.243 130 L C -1.289 175.338 176.870 -0.405 0.000 1.346 130 L CA -0.089 54.532 54.840 -0.365 0.000 1.233 130 L CB -1.909 39.912 42.059 -0.396 0.000 1.436 130 L HN -0.015 8.079 8.230 -0.227 0.000 0.416 131 Q N 0.201 119.661 119.800 -0.567 0.000 2.353 131 Q HA 0.246 4.310 4.340 -0.461 0.000 0.268 131 Q C -1.107 174.564 176.000 -0.548 0.000 1.045 131 Q CA -2.080 53.305 55.803 -0.697 0.000 0.811 131 Q CB 3.789 31.799 28.738 -1.214 0.000 1.305 131 Q HN -0.120 7.761 8.270 -0.555 0.056 0.447 132 A N 3.132 125.751 122.820 -0.335 0.000 2.540 132 A HA -0.394 3.946 4.320 -0.165 -0.119 0.239 132 A C 0.385 177.909 177.584 -0.101 0.000 1.061 132 A CA 1.668 53.594 52.037 -0.185 0.000 0.758 132 A CB -0.462 18.454 19.000 -0.139 0.000 0.991 132 A HN 0.550 8.517 8.150 -0.306 0.000 0.502 133 G N 3.485 112.283 108.800 -0.003 0.000 2.279 133 G HA2 -0.366 3.638 3.960 0.073 0.000 0.223 133 G HA3 -0.366 3.679 3.960 0.142 0.000 0.223 133 G C -0.697 174.348 174.900 0.242 0.000 1.015 133 G CA -0.237 44.932 45.100 0.114 0.000 0.621 133 G HN 0.382 8.540 8.290 -0.035 0.111 0.506 134 Y N 2.061 122.329 120.300 -0.052 0.000 2.411 134 Y HA -0.097 4.429 4.550 -0.040 0.000 0.333 134 Y C -0.473 175.410 175.900 -0.028 0.000 1.186 134 Y CA -0.828 57.243 58.100 -0.048 0.000 1.381 134 Y CB 0.503 38.920 38.460 -0.072 0.000 1.273 134 Y HN -0.307 8.025 8.280 0.238 0.091 0.546 135 K N 1.440 121.896 120.400 0.092 0.000 2.130 135 K HA 0.380 4.915 4.320 0.064 -0.177 0.268 135 K C -0.225 176.371 176.600 -0.007 0.000 0.983 135 K CA -0.727 55.586 56.287 0.044 0.000 0.893 135 K CB 2.284 34.795 32.500 0.018 0.000 1.066 135 K HN 0.100 8.362 8.250 0.020 0.000 0.450 136 G N 0.042 108.777 108.800 -0.108 0.000 2.788 136 G HA2 0.660 4.512 3.960 -0.305 0.000 0.293 136 G HA3 0.660 3.869 3.960 -1.251 0.000 0.293 136 G C -2.737 171.838 174.900 -0.541 0.000 1.305 136 G CA -1.490 43.282 45.100 -0.546 0.000 1.005 136 G HN 0.471 8.739 8.290 -0.038 0.000 0.496 137 R N -0.684 119.463 120.500 -0.589 0.000 2.621 137 R HA 0.804 5.193 4.340 -0.186 -0.162 0.292 137 R C -1.979 174.161 176.300 -0.266 0.000 0.969 137 R CA -1.292 54.648 56.100 -0.267 0.000 0.887 137 R CB 3.990 34.267 30.300 -0.039 0.000 1.180 137 R HN 0.540 8.391 8.270 -0.697 0.000 0.450 138 V N 6.549 126.405 119.914 -0.096 0.000 2.769 138 V HA 1.040 5.431 4.120 0.063 -0.233 0.312 138 V C -1.064 175.032 176.094 0.003 0.000 1.061 138 V CA -2.304 60.020 62.300 0.040 0.000 0.931 138 V CB 3.496 35.437 31.823 0.197 0.000 1.010 138 V HN 0.677 8.829 8.190 -0.062 0.000 0.433 139 T N 0.346 114.896 114.554 -0.007 0.000 2.903 139 T HA 0.902 5.351 4.350 -0.129 -0.177 0.299 139 T C -1.052 173.553 174.700 -0.159 0.000 1.093 139 T CA -2.351 59.676 62.100 -0.122 0.000 1.002 139 T CB 3.423 72.182 68.868 -0.181 0.000 1.127 139 T HN -0.148 8.119 8.240 0.045 0.000 0.488 140 G N 0.026 108.644 108.800 -0.303 0.000 2.338 140 G HA2 0.263 3.984 3.960 -0.399 0.000 0.295 140 G HA3 0.263 4.374 3.960 -0.076 -0.197 0.295 140 G C -2.326 172.385 174.900 -0.315 0.000 1.461 140 G CA 0.634 45.563 45.100 -0.285 0.000 0.817 140 G HN 0.069 8.148 8.290 -0.352 0.000 0.556 141 W N 0.620 121.936 121.300 0.027 0.000 2.862 141 W HA 0.424 5.082 4.660 -0.002 0.000 0.426 141 W C -0.476 176.062 176.519 0.031 0.000 0.950 141 W CA -1.192 56.163 57.345 0.015 0.000 2.150 141 W CB 0.173 29.642 29.460 0.016 0.000 1.161 141 W HN 0.590 8.931 8.180 0.267 0.000 0.696 142 G N 0.437 109.357 108.800 0.201 0.000 2.543 142 G HA2 0.103 4.161 3.960 0.162 0.000 0.290 142 G HA3 0.103 4.286 3.960 0.130 -0.145 0.290 142 G C -0.782 174.185 174.900 0.111 0.000 1.310 142 G CA -0.919 44.270 45.100 0.149 0.000 1.025 142 G HN -0.564 7.938 8.290 0.141 -0.129 0.502 143 N N -1.554 117.201 118.700 0.093 0.000 2.283 143 N HA -0.336 4.584 4.740 0.072 -0.138 0.236 143 N C 0.019 175.567 175.510 0.064 0.000 1.252 143 N CA 1.212 54.306 53.050 0.073 0.000 0.856 143 N CB 0.024 38.550 38.487 0.065 0.000 1.099 143 N HN -0.141 8.296 8.380 0.095 0.000 0.444 144 L N -2.405 118.851 121.223 0.055 0.000 2.463 144 L HA 0.193 4.808 4.340 0.045 -0.248 0.219 144 L C 0.683 177.577 176.870 0.041 0.000 1.088 144 L CA 0.505 55.373 54.840 0.046 0.000 0.849 144 L CB 1.011 43.094 42.059 0.040 0.000 1.012 144 L HN 0.013 8.275 8.230 0.054 0.000 0.468 145 K N -3.642 116.783 120.400 0.041 0.000 2.466 145 K HA 0.178 4.520 4.320 0.037 0.000 0.260 145 K C -0.792 175.832 176.600 0.040 0.000 1.011 145 K CA -0.977 55.332 56.287 0.037 0.000 0.871 145 K CB 2.222 34.741 32.500 0.031 0.000 1.404 145 K HN -0.569 7.708 8.250 0.044 0.000 0.450 146 E N 0.332 120.555 120.200 0.038 0.000 2.072 146 E HA -0.161 4.217 4.350 0.046 0.000 0.191 146 E C -0.041 176.582 176.600 0.037 0.000 0.985 146 E CA 2.195 58.619 56.400 0.040 0.000 0.801 146 E CB 0.662 30.384 29.700 0.037 0.000 0.750 146 E HN 0.347 8.728 8.360 0.034 0.000 0.452 151 Q N 0.756 120.586 119.800 0.051 0.000 2.348 151 Q HA 0.453 4.839 4.340 0.077 0.000 0.271 151 Q C -2.101 173.942 176.000 0.071 0.000 1.067 151 Q CA -2.487 53.358 55.803 0.070 0.000 0.839 151 Q CB 1.970 30.749 28.738 0.069 0.000 1.354 151 Q HN -0.202 8.095 8.270 0.045 0.000 0.447 152 P HA 0.295 4.750 4.420 0.057 0.000 0.283 152 P C -0.287 177.069 177.300 0.093 0.000 1.271 152 P CA -1.418 61.731 63.100 0.081 0.000 0.841 152 P CB 1.789 33.535 31.700 0.076 0.000 1.122 153 S N -1.302 114.435 115.700 0.062 0.000 2.406 153 S HA -0.059 4.440 4.470 0.047 0.000 0.224 153 S C 0.037 174.672 174.600 0.057 0.000 1.030 153 S CA 2.392 60.622 58.200 0.049 0.000 0.958 153 S CB 0.437 63.656 63.200 0.031 0.000 0.811 153 S HN 0.487 8.824 8.310 0.045 0.000 0.489 154 V N -3.735 116.196 119.914 0.028 0.000 3.181 154 V HA 0.732 5.015 4.120 0.013 -0.156 0.314 154 V C -1.128 174.938 176.094 -0.048 0.000 1.173 154 V CA -2.640 59.609 62.300 -0.084 0.000 1.052 154 V CB 2.765 34.344 31.823 -0.407 0.000 1.123 154 V HN -0.909 7.292 8.190 0.018 0.000 0.454 155 L N -0.187 120.876 121.223 -0.267 0.000 2.490 155 L HA -0.037 3.640 4.340 -1.104 0.000 0.274 155 L C -0.816 175.838 176.870 -0.359 0.000 1.201 155 L CA 0.782 55.244 54.840 -0.630 0.000 0.869 155 L CB 0.798 42.462 42.059 -0.658 0.000 1.123 155 L HN -0.317 7.664 8.230 -0.414 0.000 0.484 156 Q N 4.411 124.010 119.800 -0.336 0.000 2.248 156 Q HA 0.946 5.409 4.340 -0.127 -0.199 0.263 156 Q C -1.207 174.696 176.000 -0.163 0.000 1.007 156 Q CA -1.946 53.755 55.803 -0.169 0.000 0.877 156 Q CB 3.422 32.103 28.738 -0.094 0.000 1.315 156 Q HN 0.269 8.265 8.270 -0.457 0.000 0.454 157 V N 0.978 120.837 119.914 -0.093 0.000 2.925 157 V HA 0.884 5.148 4.120 -0.083 -0.194 0.311 157 V C -2.715 173.369 176.094 -0.016 0.000 1.104 157 V CA -2.590 59.669 62.300 -0.069 0.000 0.954 157 V CB 4.338 36.114 31.823 -0.078 0.000 1.022 157 V HN 0.736 8.886 8.190 -0.066 0.000 0.427 158 V N 5.159 125.076 119.914 0.005 0.000 2.891 158 V HA 0.288 4.440 4.120 0.052 0.000 0.304 158 V C -2.967 173.153 176.094 0.043 0.000 1.171 158 V CA -1.314 61.015 62.300 0.048 0.000 0.943 158 V CB 4.350 36.221 31.823 0.079 0.000 1.037 158 V HN 0.294 8.478 8.190 -0.009 0.000 0.427 159 N N 7.452 126.193 118.700 0.070 0.000 2.424 159 N HA 0.632 5.528 4.740 -0.026 -0.172 0.271 159 N C -1.376 174.177 175.510 0.072 0.000 0.985 159 N CA -0.593 52.481 53.050 0.042 0.000 0.921 159 N CB 1.236 39.761 38.487 0.063 0.000 1.149 159 N HN 0.185 8.625 8.380 0.100 0.000 0.492 160 L N 1.670 122.889 121.223 -0.006 0.000 2.381 160 L HA 0.599 4.749 4.340 -0.316 0.000 0.268 160 L C -2.463 174.352 176.870 -0.091 0.000 0.997 160 L CA -3.561 51.206 54.840 -0.121 0.000 0.818 160 L CB 3.136 45.187 42.059 -0.013 0.000 1.310 160 L HN 0.419 8.620 8.230 -0.049 0.000 0.416 161 P HA 0.367 4.996 4.420 0.020 -0.197 0.277 161 P C -0.721 176.555 177.300 -0.040 0.000 1.240 161 P CA -1.177 61.874 63.100 -0.082 0.000 0.798 161 P CB 0.878 32.512 31.700 -0.110 0.000 0.979 162 I N -0.002 120.566 120.570 -0.003 0.000 2.638 162 I HA -0.017 4.237 4.170 -0.062 -0.121 0.286 162 I C 0.139 176.188 176.117 -0.113 0.000 1.088 162 I CA 0.617 61.873 61.300 -0.074 0.000 1.397 162 I CB 1.193 39.099 38.000 -0.157 0.000 1.414 162 I HN 0.258 8.490 8.210 0.037 0.000 0.566 163 V N 5.167 124.985 119.914 -0.160 0.000 2.769 163 V HA 0.231 4.249 4.120 -0.169 0.000 0.312 163 V C -0.816 175.168 176.094 -0.183 0.000 1.058 163 V CA -1.589 60.581 62.300 -0.218 0.000 0.952 163 V CB 3.412 34.977 31.823 -0.429 0.000 1.019 163 V HN -0.113 7.987 8.190 -0.151 0.000 0.445 164 E N 3.006 123.110 120.200 -0.159 0.000 2.415 164 E HA -0.070 4.219 4.350 -0.102 0.000 0.263 164 E C 1.067 177.609 176.600 -0.097 0.000 0.995 164 E CA 0.475 56.809 56.400 -0.110 0.000 0.915 164 E CB 0.127 29.778 29.700 -0.082 0.000 0.951 164 E HN 0.257 8.520 8.360 -0.161 0.000 0.449 165 R N 5.716 126.185 120.500 -0.052 0.000 2.112 165 R HA -0.334 4.010 4.340 0.008 0.000 0.242 165 R C -0.371 175.933 176.300 0.006 0.000 1.137 165 R CA 5.207 61.305 56.100 -0.005 0.000 0.944 165 R CB -2.584 27.729 30.300 0.022 0.000 0.857 165 R HN 0.513 8.752 8.270 -0.051 0.000 0.435 166 P HA -0.201 4.234 4.420 0.025 0.000 0.219 166 P C 1.439 178.745 177.300 0.010 0.000 1.158 166 P CA 3.096 66.202 63.100 0.010 0.000 0.895 166 P CB -0.797 30.904 31.700 0.001 0.000 0.792 167 V N -2.336 117.559 119.914 -0.032 0.000 2.343 167 V HA -0.424 3.699 4.120 0.005 0.000 0.247 167 V C 2.001 178.065 176.094 -0.050 0.000 1.051 167 V CA 3.993 66.260 62.300 -0.055 0.000 1.036 167 V CB -0.538 31.198 31.823 -0.145 0.000 0.654 167 V HN -0.576 7.577 8.190 -0.051 0.007 0.451 168 c N -0.881 117.672 118.600 -0.078 0.000 2.432 168 c HA -0.289 4.295 4.570 0.023 0.000 0.277 168 c C 2.819 177.062 174.090 0.256 0.000 1.249 168 c CA 2.973 59.349 56.329 0.077 0.000 1.725 168 c CB -1.920 40.658 42.510 0.113 0.000 2.028 168 c HN -0.491 7.593 8.230 -0.099 0.087 0.477 169 K N 0.227 120.728 120.400 0.169 0.000 2.103 169 K HA -0.277 4.139 4.320 0.161 0.000 0.207 169 K C 2.617 179.295 176.600 0.131 0.000 1.048 169 K CA 3.405 59.778 56.287 0.142 0.000 0.930 169 K CB -0.360 32.193 32.500 0.089 0.000 0.716 169 K HN 0.117 8.437 8.250 0.115 0.000 0.444 170 D N -4.774 115.697 120.400 0.119 0.000 2.349 170 D HA 0.002 4.698 4.640 0.093 0.000 0.224 170 D C 0.504 176.897 176.300 0.155 0.000 1.029 170 D CA 1.302 55.370 54.000 0.113 0.000 0.879 170 D CB -0.404 40.448 40.800 0.087 0.000 0.906 170 D HN -0.222 8.115 8.370 0.103 0.095 0.528 171 S N -3.471 112.365 115.700 0.227 0.000 2.517 171 S HA 0.021 4.628 4.470 0.228 0.000 0.214 171 S C -0.600 174.143 174.600 0.239 0.000 0.991 171 S CA 0.918 59.287 58.200 0.282 0.000 0.906 171 S CB 1.812 65.314 63.200 0.503 0.000 0.789 171 S HN -0.272 7.997 8.310 0.246 0.189 0.513 172 T N 0.092 114.774 114.554 0.213 0.000 2.812 172 T HA 0.197 4.628 4.350 0.136 0.000 0.294 172 T C -1.004 173.744 174.700 0.080 0.000 1.159 172 T CA -1.397 60.795 62.100 0.154 0.000 1.008 172 T CB 2.488 71.484 68.868 0.213 0.000 1.289 172 T HN -0.879 7.446 8.240 0.210 0.041 0.514 173 R N 0.843 121.362 120.500 0.031 0.000 2.189 173 R HA 0.120 4.462 4.340 0.004 0.000 0.203 173 R C 0.818 177.089 176.300 -0.048 0.000 1.012 173 R CA 0.665 56.760 56.100 -0.009 0.000 1.015 173 R CB 0.797 31.080 30.300 -0.029 0.000 0.938 173 R HN 0.272 8.560 8.270 0.029 0.000 0.472 174 I N -0.227 120.291 120.570 -0.088 0.000 2.892 174 I HA -0.267 3.788 4.170 -0.193 0.000 0.287 174 I C -0.641 175.414 176.117 -0.102 0.000 1.205 174 I CA 0.512 61.706 61.300 -0.177 0.000 1.409 174 I CB 0.615 38.383 38.000 -0.387 0.000 1.367 174 I HN -0.463 7.681 8.210 -0.066 0.026 0.597 175 R N 5.392 125.821 120.500 -0.119 0.000 2.202 175 R HA -0.040 4.281 4.340 -0.031 0.000 0.334 175 R C -1.345 174.935 176.300 -0.034 0.000 1.036 175 R CA -0.223 55.840 56.100 -0.062 0.000 0.878 175 R CB 0.004 30.260 30.300 -0.074 0.000 1.067 175 R HN 0.207 8.375 8.270 -0.170 0.000 0.457 176 I N 5.751 126.332 120.570 0.018 0.000 2.440 176 I HA 0.147 4.371 4.170 0.090 0.000 0.294 176 I C 0.502 176.660 176.117 0.068 0.000 0.995 176 I CA -2.348 58.997 61.300 0.076 0.000 1.306 176 I CB 0.478 38.561 38.000 0.138 0.000 1.407 176 I HN 0.267 8.492 8.210 0.024 0.000 0.501 177 T N 0.725 115.329 114.554 0.084 0.000 2.905 177 T HA 0.260 4.631 4.350 0.035 0.000 0.283 177 T C 0.213 174.960 174.700 0.078 0.000 1.031 177 T CA -2.349 59.783 62.100 0.054 0.000 1.002 177 T CB 3.357 72.241 68.868 0.027 0.000 1.200 177 T HN -0.369 7.941 8.240 0.117 0.000 0.560 178 D N -0.991 119.436 120.400 0.044 0.000 2.363 178 D HA -0.081 4.606 4.640 0.079 0.000 0.226 178 D C -0.050 176.276 176.300 0.044 0.000 1.020 178 D CA 1.730 55.756 54.000 0.042 0.000 0.892 178 D CB -0.696 40.098 40.800 -0.010 0.000 0.900 178 D HN 0.329 8.711 8.370 0.020 0.000 0.531 179 N N -1.994 116.743 118.700 0.061 0.000 2.314 179 N HA 0.037 4.809 4.740 0.053 0.000 0.200 179 N C -1.565 174.067 175.510 0.202 0.000 1.135 179 N CA 0.113 53.217 53.050 0.090 0.000 0.835 179 N CB 0.717 39.221 38.487 0.028 0.000 0.989 179 N HN -0.576 7.755 8.380 0.054 0.082 0.478 180 M N -2.645 117.098 119.600 0.238 0.000 2.631 180 M HA 0.923 5.717 4.480 0.168 -0.212 0.288 180 M C -2.207 174.282 176.300 0.315 0.000 1.260 180 M CA -0.545 54.894 55.300 0.230 0.000 0.842 180 M CB 5.286 38.028 32.600 0.238 0.000 1.743 180 M HN -0.728 7.608 8.290 0.218 0.085 0.461 181 F N -4.335 115.686 119.950 0.119 0.000 2.662 181 F HA 0.657 5.203 4.527 0.031 0.000 0.312 181 F C -2.928 172.783 175.800 -0.148 0.000 1.113 181 F CA -1.594 56.393 58.000 -0.021 0.000 0.951 181 F CB 2.528 41.433 39.000 -0.159 0.000 1.344 181 F HN 0.006 8.208 8.300 -0.163 0.000 0.462 182 c N -2.681 115.852 118.600 -0.112 0.000 2.848 182 c HA 1.117 5.460 4.570 -0.659 -0.169 0.317 182 c C -1.904 172.053 174.090 -0.221 0.000 1.260 182 c CA -3.915 52.099 56.329 -0.526 0.000 1.656 182 c CB 4.112 46.014 42.510 -1.012 0.000 2.174 182 c HN 0.536 8.781 8.230 0.027 0.000 0.479 183 A N -0.083 122.639 122.820 -0.163 0.000 2.517 183 A HA 0.708 5.073 4.320 -0.085 -0.095 0.297 183 A C -2.369 175.268 177.584 0.088 0.000 1.050 183 A CA -0.620 51.391 52.037 -0.044 0.000 0.694 183 A CB 3.020 21.966 19.000 -0.090 0.000 1.277 183 A HN 0.372 8.405 8.150 -0.195 0.000 0.400 184 Y N 2.940 123.356 120.300 0.194 0.000 2.300 184 Y HA -0.009 4.769 4.550 0.170 -0.127 0.328 184 Y C 0.501 176.529 175.900 0.213 0.000 1.270 184 Y CA -0.793 57.408 58.100 0.169 0.000 1.352 184 Y CB 1.752 40.268 38.460 0.093 0.000 1.286 184 Y HN 0.387 8.786 8.280 0.199 0.000 0.536 185 K N -1.800 118.830 120.400 0.382 0.000 2.356 185 K HA 0.045 4.572 4.320 0.345 0.000 0.195 185 K C 0.820 177.527 176.600 0.178 0.000 1.037 185 K CA -0.759 55.700 56.287 0.286 0.000 1.014 185 K CB 0.304 32.938 32.500 0.224 0.000 0.815 185 K HN 0.141 8.635 8.250 0.407 0.000 0.507 186 K N -1.236 118.963 120.400 -0.336 0.000 6.698 186 K HA -0.386 3.732 4.320 -0.337 0.000 0.574 186 K C -0.814 175.536 176.600 -0.416 0.000 2.574 186 K CA 0.939 56.883 56.287 -0.571 0.000 2.016 186 K CB -0.080 31.686 32.500 -1.223 0.000 1.967 186 K HN 0.042 8.111 8.250 -0.302 0.000 0.324 187 R N 1.001 121.395 120.500 -0.177 0.000 3.029 187 R HA 0.216 4.640 4.340 0.140 0.000 0.239 187 R C -1.467 174.961 176.300 0.214 0.000 1.351 187 R CA -1.513 54.629 56.100 0.070 0.000 1.052 187 R CB 2.156 32.476 30.300 0.034 0.000 1.354 187 R HN 0.088 8.247 8.270 -0.184 0.000 0.499 188 G N -1.640 107.272 108.800 0.185 0.000 2.402 188 G HA2 -0.186 4.134 3.960 0.125 0.000 0.666 188 G HA3 -0.186 3.910 3.960 0.227 0.000 0.666 188 G C -2.542 172.451 174.900 0.154 0.000 1.402 188 G CA -0.377 44.830 45.100 0.177 0.000 0.920 188 G HN 0.113 8.775 8.290 0.137 -0.291 0.651 189 D N -1.414 119.061 120.400 0.124 0.000 2.926 189 D HA 0.186 4.914 4.640 0.146 0.000 0.282 189 D C -2.561 173.803 176.300 0.107 0.000 1.201 189 D CA -0.180 53.890 54.000 0.116 0.000 0.735 189 D CB 3.056 43.901 40.800 0.075 0.000 1.257 189 D HN -0.297 8.141 8.370 0.113 0.000 0.428 190 A N -1.239 121.644 122.820 0.105 0.000 2.248 190 A HA 0.244 4.619 4.320 0.092 0.000 0.316 190 A C -2.096 175.526 177.584 0.063 0.000 1.101 190 A CA -1.145 50.945 52.037 0.089 0.000 0.875 190 A CB 2.448 21.498 19.000 0.084 0.000 1.207 190 A HN 0.294 8.506 8.150 0.102 0.000 0.504 191 c N -3.260 115.381 118.600 0.069 0.000 3.316 191 c HA 0.264 4.875 4.570 0.069 0.000 0.360 191 c C -1.158 172.986 174.090 0.090 0.000 1.560 191 c CA -1.456 54.916 56.329 0.073 0.000 1.229 191 c CB 3.159 45.710 42.510 0.069 0.000 1.823 191 c HN 0.079 8.621 8.230 0.076 -0.266 0.440 192 E N 1.353 121.610 120.200 0.094 0.000 2.502 192 E HA -0.192 4.237 4.350 0.133 0.000 0.261 192 E C 0.956 177.621 176.600 0.107 0.000 0.974 192 E CA 2.104 58.569 56.400 0.109 0.000 0.936 192 E CB 0.225 29.981 29.700 0.094 0.000 0.926 192 E HN 0.380 8.791 8.360 0.085 0.000 0.459 193 G N 5.062 113.932 108.800 0.116 0.000 2.234 193 G HA2 -0.358 3.670 3.960 0.113 0.000 0.235 193 G HA3 -0.358 3.679 3.960 0.128 0.000 0.235 193 G C 0.740 175.726 174.900 0.144 0.000 0.997 193 G CA 0.985 46.159 45.100 0.124 0.000 0.623 193 G HN 0.751 9.116 8.290 0.124 0.000 0.514 194 D N 1.399 121.875 120.400 0.126 0.000 2.367 194 D HA 0.099 4.820 4.640 0.136 0.000 0.207 194 D C 0.088 176.456 176.300 0.113 0.000 1.034 194 D CA 0.857 54.929 54.000 0.120 0.000 0.861 194 D CB 0.595 41.453 40.800 0.097 0.000 0.943 194 D HN 0.074 8.416 8.370 0.117 0.098 0.515 195 S N -0.691 115.074 115.700 0.107 0.000 2.560 195 S HA -0.301 4.358 4.470 0.107 -0.124 0.276 195 S C 1.286 175.920 174.600 0.057 0.000 1.350 195 S CA 2.659 60.913 58.200 0.090 0.000 1.024 195 S CB 0.110 63.343 63.200 0.055 0.000 0.864 195 S HN -0.317 8.065 8.310 0.119 0.000 0.536 196 G N 2.563 111.399 108.800 0.059 0.000 2.304 196 G HA2 -0.463 3.644 3.960 0.075 0.000 0.252 196 G HA3 -0.463 3.667 3.960 0.057 -0.136 0.252 196 G C -0.075 174.908 174.900 0.139 0.000 1.014 196 G CA 0.562 45.709 45.100 0.079 0.000 0.619 196 G HN 0.509 8.845 8.290 0.077 0.000 0.525 197 G N 0.876 109.767 108.800 0.152 0.000 2.621 197 G HA2 0.321 4.461 3.960 0.186 0.000 0.271 197 G HA3 0.321 4.377 3.960 0.160 0.000 0.271 197 G C -2.802 172.231 174.900 0.221 0.000 1.236 197 G CA -1.841 43.366 45.100 0.179 0.000 0.958 197 G HN -0.439 7.817 8.290 0.135 0.115 0.512 198 P HA 0.482 5.199 4.420 0.266 -0.138 0.296 198 P C -2.134 175.334 177.300 0.280 0.000 1.301 198 P CA -1.523 61.727 63.100 0.250 0.000 0.862 198 P CB 1.758 33.585 31.700 0.212 0.000 1.046 199 F N 4.751 124.799 119.950 0.164 0.000 2.375 199 F HA 0.787 5.589 4.527 0.098 -0.216 0.361 199 F C -1.997 173.875 175.800 0.121 0.000 1.117 199 F CA -2.588 55.476 58.000 0.107 0.000 1.037 199 F CB 2.883 41.883 39.000 -0.000 0.000 1.192 199 F HN 0.513 8.979 8.300 0.420 0.086 0.452 200 V N 3.700 123.545 119.914 -0.115 0.000 2.960 200 V HA 0.958 5.308 4.120 0.149 -0.140 0.315 200 V C -2.149 173.977 176.094 0.054 0.000 1.087 200 V CA -3.067 59.274 62.300 0.069 0.000 0.982 200 V CB 3.955 35.859 31.823 0.136 0.000 1.039 200 V HN 0.811 8.832 8.190 -0.281 0.000 0.437 201 M N 0.028 119.727 119.600 0.164 0.000 2.619 201 M HA 0.413 4.903 4.480 0.018 0.000 0.297 201 M C -1.921 174.322 176.300 -0.096 0.000 1.229 201 M CA -0.626 54.700 55.300 0.043 0.000 0.860 201 M CB 5.139 37.753 32.600 0.024 0.000 1.741 201 M HN 0.556 8.967 8.290 0.202 0.000 0.462 202 K N 1.237 121.374 120.400 -0.438 0.000 2.293 202 K HA 0.405 4.398 4.320 -0.802 -0.154 0.267 202 K C -0.604 175.787 176.600 -0.349 0.000 1.010 202 K CA -1.245 54.579 56.287 -0.771 0.000 0.875 202 K CB 1.319 32.991 32.500 -1.379 0.000 1.106 202 K HN 0.330 8.368 8.250 -0.353 0.000 0.450 203 S N 7.294 122.903 115.700 -0.151 0.000 2.118 203 S HA -0.288 4.124 4.470 -0.097 0.000 0.160 203 S C 0.866 175.389 174.600 -0.128 0.000 1.407 203 S CA 1.809 59.967 58.200 -0.071 0.000 2.425 203 S CB 0.976 64.236 63.200 0.101 0.000 0.270 203 S HN 0.658 8.927 8.310 -0.069 0.000 0.349 204 N N 0.193 118.889 118.700 -0.007 0.000 2.300 204 N HA -0.359 4.380 4.740 -0.002 0.000 0.235 204 N C -0.410 175.092 175.510 -0.013 0.000 1.305 204 N CA 1.090 54.144 53.050 0.008 0.000 0.781 204 N CB -1.345 37.172 38.487 0.051 0.000 1.217 204 N HN 0.566 8.946 8.380 -0.000 0.000 0.603 205 N N -5.802 112.866 118.700 -0.054 0.000 2.708 205 N HA -0.465 4.277 4.740 -0.173 -0.105 0.251 205 N C -1.522 173.902 175.510 -0.144 0.000 1.123 205 N CA 1.633 54.616 53.050 -0.111 0.000 0.739 205 N CB -0.729 37.719 38.487 -0.066 0.000 1.113 205 N HN -0.119 8.224 8.380 -0.061 0.000 0.561 206 R N -3.596 116.829 120.500 -0.125 0.000 2.643 206 R HA 0.141 4.429 4.340 -0.087 0.000 0.272 206 R C -1.124 174.980 176.300 -0.327 0.000 0.995 206 R CA -1.189 54.790 56.100 -0.202 0.000 1.032 206 R CB 2.400 32.501 30.300 -0.331 0.000 1.126 206 R HN -0.476 7.730 8.270 -0.036 0.042 0.505 207 W N -1.169 119.945 121.300 -0.309 0.000 2.390 207 W HA 0.539 5.341 4.660 -0.104 -0.204 0.312 207 W C -0.234 175.959 176.519 -0.543 0.000 1.123 207 W CA -0.816 56.350 57.345 -0.299 0.000 1.202 207 W CB 1.550 30.815 29.460 -0.326 0.000 1.251 207 W HN 0.234 8.411 8.180 -0.005 0.000 0.511 208 Y N 0.521 120.807 120.300 -0.024 0.000 2.485 208 Y HA 0.454 5.133 4.550 -0.097 -0.187 0.345 208 Y C -1.243 174.631 175.900 -0.043 0.000 0.998 208 Y CA -1.606 56.457 58.100 -0.062 0.000 1.059 208 Y CB 4.359 42.796 38.460 -0.039 0.000 1.234 208 Y HN 0.954 9.360 8.280 0.211 0.000 0.461 209 Q N 2.000 121.860 119.800 0.099 0.000 2.360 209 Q HA 0.347 4.869 4.340 0.106 -0.118 0.254 209 Q C -0.527 175.603 176.000 0.217 0.000 0.975 209 Q CA -0.866 55.002 55.803 0.109 0.000 0.912 209 Q CB 1.463 30.230 28.738 0.050 0.000 1.212 209 Q HN 0.552 8.883 8.270 0.101 0.000 0.452 210 M N 5.337 125.109 119.600 0.287 0.000 2.466 210 M HA 0.127 4.720 4.480 0.188 0.000 0.265 210 M C -0.454 176.071 176.300 0.374 0.000 1.122 210 M CA -0.304 55.151 55.300 0.258 0.000 1.157 210 M CB 0.788 33.497 32.600 0.181 0.000 1.352 210 M HN 0.493 8.985 8.290 0.336 0.000 0.464 211 G N -3.707 105.388 108.800 0.491 0.000 2.725 211 G HA2 0.622 5.008 3.960 0.349 0.000 0.288 211 G HA3 0.622 4.733 3.960 0.251 0.000 0.288 211 G C -3.145 171.962 174.900 0.345 0.000 1.399 211 G CA -0.831 44.498 45.100 0.383 0.000 0.859 211 G HN -0.254 8.371 8.290 0.558 0.000 0.479 212 I N -0.885 119.845 120.570 0.267 0.000 2.465 212 I HA 0.624 5.163 4.170 0.274 -0.205 0.291 212 I C -0.413 175.830 176.117 0.210 0.000 1.014 212 I CA -1.441 60.005 61.300 0.244 0.000 1.093 212 I CB 3.980 42.090 38.000 0.182 0.000 1.267 212 I HN -0.397 8.001 8.210 0.182 -0.078 0.431 213 V N 7.491 127.529 119.914 0.206 0.000 2.493 213 V HA -0.204 3.633 4.120 -0.471 0.000 0.292 213 V C -1.147 174.916 176.094 -0.053 0.000 1.016 213 V CA 2.278 64.541 62.300 -0.061 0.000 1.097 213 V CB -0.990 30.866 31.823 0.054 0.000 0.947 213 V HN 0.499 8.841 8.190 0.252 0.000 0.479 214 S N 7.628 123.199 115.700 -0.215 0.000 3.200 214 S HA 0.326 5.054 4.470 0.282 -0.089 0.173 214 S C -1.385 173.260 174.600 0.076 0.000 0.768 214 S CA -0.135 58.094 58.200 0.048 0.000 1.018 214 S CB 2.126 65.323 63.200 -0.006 0.000 0.769 214 S HN -0.020 7.939 8.310 -0.585 0.000 0.736 215 W N -1.818 119.445 121.300 -0.061 0.000 3.164 215 W HA 0.346 4.967 4.660 -0.064 0.000 0.325 215 W C -1.853 174.683 176.519 0.028 0.000 1.228 215 W CA -1.470 55.840 57.345 -0.058 0.000 1.024 215 W CB 2.114 31.502 29.460 -0.119 0.000 1.534 215 W HN -1.006 6.857 8.180 -0.528 0.000 0.614 216 G N -2.267 106.778 108.800 0.410 0.000 2.489 216 G HA2 0.027 4.185 3.960 0.329 0.000 0.291 216 G HA3 0.027 4.055 3.960 0.113 0.000 0.291 216 G C -1.619 173.513 174.900 0.387 0.000 1.487 216 G CA -0.420 44.863 45.100 0.306 0.000 0.795 216 G HN -0.346 8.278 8.290 0.557 0.000 0.513 220 c N 1.737 120.368 118.600 0.052 0.000 2.975 220 c HA 0.370 5.113 4.570 0.049 -0.145 0.234 220 c C -1.279 172.832 174.090 0.035 0.000 1.666 220 c CA -1.114 55.243 56.329 0.047 0.000 1.534 220 c CB -1.119 41.422 42.510 0.052 0.000 2.642 220 c HN 0.108 8.673 8.230 0.046 -0.308 0.516 221 R N -0.787 119.706 120.500 -0.012 0.000 2.739 221 R HA 0.219 4.557 4.340 -0.003 0.000 0.266 221 R C -2.642 173.625 176.300 -0.055 0.000 1.044 221 R CA -0.616 55.473 56.100 -0.017 0.000 0.885 221 R CB 3.103 33.401 30.300 -0.003 0.000 1.260 221 R HN -0.040 8.224 8.270 -0.009 0.000 0.477 222 D N 1.198 121.576 120.400 -0.036 0.000 2.390 222 D HA -0.034 4.570 4.640 -0.062 0.000 0.249 222 D C 1.024 177.282 176.300 -0.070 0.000 1.144 222 D CA 1.234 55.206 54.000 -0.047 0.000 0.880 222 D CB 0.141 40.935 40.800 -0.010 0.000 1.182 222 D HN 0.144 8.505 8.370 -0.015 0.000 0.451 223 G N 1.859 110.583 108.800 -0.126 0.000 2.199 223 G HA2 -0.443 3.503 3.960 -0.024 0.000 0.254 223 G HA3 -0.443 3.510 3.960 -0.013 0.000 0.254 223 G C -0.737 174.023 174.900 -0.233 0.000 0.982 223 G CA 0.177 45.218 45.100 -0.097 0.000 0.632 223 G HN 0.444 8.644 8.290 -0.151 0.000 0.529 224 K N -0.321 119.854 120.400 -0.375 0.000 2.185 224 K HA 0.352 4.615 4.320 -0.095 0.000 0.240 224 K C -1.389 174.741 176.600 -0.784 0.000 0.983 224 K CA -1.508 54.591 56.287 -0.313 0.000 0.873 224 K CB 2.062 34.527 32.500 -0.058 0.000 1.118 224 K HN -0.741 7.238 8.250 -0.312 0.083 0.441 225 Y N -3.113 117.214 120.300 0.046 0.000 2.634 225 Y HA 0.085 4.587 4.550 -0.080 0.000 0.340 225 Y C -0.713 175.037 175.900 -0.250 0.000 1.058 225 Y CA -0.887 57.130 58.100 -0.139 0.000 1.081 225 Y CB 3.596 41.868 38.460 -0.313 0.000 1.295 225 Y HN -0.024 8.349 8.280 0.154 0.000 0.487 226 G N -1.872 106.814 108.800 -0.190 0.000 2.389 226 G HA2 0.508 4.314 3.960 -0.257 0.000 0.328 226 G HA3 0.508 4.328 3.960 -0.233 0.000 0.328 226 G C -2.447 171.982 174.900 -0.786 0.000 1.133 226 G CA -1.514 43.382 45.100 -0.341 0.000 0.891 226 G HN 0.056 8.318 8.290 -0.048 0.000 0.485 227 F N 1.241 120.671 119.950 -0.866 0.000 2.492 227 F HA 0.805 5.195 4.527 -0.516 -0.173 0.327 227 F C -0.925 174.273 175.800 -1.003 0.000 1.079 227 F CA -1.167 56.290 58.000 -0.905 0.000 0.967 227 F CB 3.949 42.016 39.000 -1.556 0.000 1.169 227 F HN 0.611 8.482 8.300 -0.716 0.000 0.472 228 Y N -0.374 119.530 120.300 -0.660 0.000 2.512 228 Y HA 0.603 5.055 4.550 -0.389 -0.136 0.348 228 Y C 0.061 175.668 175.900 -0.488 0.000 0.990 228 Y CA -1.684 56.007 58.100 -0.683 0.000 1.033 228 Y CB 3.616 41.309 38.460 -1.279 0.000 1.259 228 Y HN 0.853 8.867 8.280 -0.443 0.000 0.461 229 T N 4.639 119.156 114.554 -0.062 0.000 2.901 229 T HA -0.024 4.512 4.350 0.093 -0.130 0.301 229 T C -0.904 173.901 174.700 0.175 0.000 1.012 229 T CA 1.231 63.377 62.100 0.078 0.000 1.135 229 T CB 0.572 69.512 68.868 0.120 0.000 0.936 229 T HN 0.514 8.746 8.240 -0.012 0.000 0.539 230 H N 7.937 127.117 119.070 0.183 0.000 2.911 230 H HA 0.075 4.951 4.556 0.532 0.000 0.273 230 H C 0.469 175.940 175.328 0.239 0.000 1.157 230 H CA -0.688 55.555 56.048 0.325 0.000 1.402 230 H CB -0.154 29.781 29.762 0.288 0.000 1.463 230 H HN 0.286 8.657 8.280 0.315 0.097 0.475 231 V N 8.220 128.376 119.914 0.404 0.000 2.287 231 V HA -0.493 3.795 4.120 0.279 0.000 0.248 231 V C 1.906 178.196 176.094 0.327 0.000 1.053 231 V CA 4.409 66.906 62.300 0.327 0.000 1.027 231 V CB -0.273 31.721 31.823 0.284 0.000 0.646 231 V HN -0.118 8.290 8.190 0.363 0.000 0.447 232 F N -0.738 119.403 119.950 0.318 0.000 2.126 232 F HA -0.305 4.321 4.527 0.165 0.000 0.299 232 F C 1.606 177.514 175.800 0.179 0.000 1.096 232 F CA 3.029 61.169 58.000 0.234 0.000 1.255 232 F CB -0.160 38.973 39.000 0.222 0.000 0.997 232 F HN -0.289 8.343 8.300 0.554 0.000 0.479 233 R N -3.167 117.321 120.500 -0.020 0.000 2.241 233 R HA -0.270 3.844 4.340 -0.378 0.000 0.224 233 R C 1.092 177.309 176.300 -0.138 0.000 1.101 233 R CA 2.398 58.355 56.100 -0.239 0.000 0.995 233 R CB -0.175 29.962 30.300 -0.272 0.000 0.870 233 R HN -0.561 7.945 8.270 0.393 0.000 0.463 234 L N -4.047 117.170 121.223 -0.010 0.000 2.769 234 L HA 0.331 4.739 4.340 0.113 0.000 0.240 234 L C -0.053 176.911 176.870 0.156 0.000 1.163 234 L CA -0.817 54.092 54.840 0.115 0.000 0.962 234 L CB 0.006 42.172 42.059 0.178 0.000 1.258 234 L HN -0.382 7.718 8.230 0.060 0.166 0.513 235 K N 1.670 122.058 120.400 -0.020 0.000 2.147 235 K HA -0.363 3.992 4.320 0.058 0.000 0.205 235 K C 1.407 177.988 176.600 -0.032 0.000 1.049 235 K CA 3.757 60.029 56.287 -0.025 0.000 0.936 235 K CB -0.259 32.166 32.500 -0.125 0.000 0.722 235 K HN -0.207 7.753 8.250 -0.168 0.190 0.446 236 K N -2.039 118.331 120.400 -0.051 0.000 2.097 236 K HA -0.297 3.987 4.320 -0.060 0.000 0.206 236 K C 2.227 178.837 176.600 0.016 0.000 1.049 236 K CA 2.738 59.007 56.287 -0.029 0.000 0.933 236 K CB -1.075 31.409 32.500 -0.026 0.000 0.717 236 K HN 0.186 8.355 8.250 -0.103 0.020 0.442 237 W N 0.823 122.086 121.300 -0.062 0.000 2.379 237 W HA -0.245 4.360 4.660 -0.092 0.000 0.307 237 W C 1.551 178.008 176.519 -0.104 0.000 1.200 237 W CA 3.471 60.774 57.345 -0.070 0.000 1.297 237 W CB -0.038 29.417 29.460 -0.010 0.000 1.140 237 W HN -0.907 7.416 8.180 0.260 0.013 0.507 238 I N -0.988 119.512 120.570 -0.116 0.000 2.091 238 I HA -0.799 2.923 4.170 -0.747 0.000 0.239 238 I C 2.042 177.863 176.117 -0.493 0.000 1.061 238 I CA 4.354 65.421 61.300 -0.387 0.000 1.317 238 I CB -0.339 37.613 38.000 -0.081 0.000 1.031 238 I HN -0.278 8.005 8.210 0.222 0.060 0.401 239 Q N -1.706 117.916 119.800 -0.297 0.000 2.045 239 Q HA -0.518 3.646 4.340 -0.294 0.000 0.206 239 Q C 2.245 178.035 176.000 -0.350 0.000 0.991 239 Q CA 3.347 58.983 55.803 -0.279 0.000 0.851 239 Q CB -0.242 28.400 28.738 -0.160 0.000 0.911 239 Q HN 0.158 8.318 8.270 -0.183 0.000 0.418 240 K N -0.731 119.468 120.400 -0.336 0.000 2.059 240 K HA -0.358 3.796 4.320 -0.277 0.000 0.212 240 K C 2.020 178.334 176.600 -0.477 0.000 1.050 240 K CA 3.071 59.150 56.287 -0.347 0.000 0.927 240 K CB -0.126 32.208 32.500 -0.277 0.000 0.714 240 K HN -0.433 7.652 8.250 -0.275 0.000 0.447 241 V N -2.772 116.745 119.914 -0.661 0.000 2.515 241 V HA -0.326 3.543 4.120 -0.418 0.000 0.250 241 V C 2.003 177.728 176.094 -0.615 0.000 1.058 241 V CA 3.808 65.715 62.300 -0.656 0.000 1.064 241 V CB 0.219 31.419 31.823 -1.038 0.000 0.675 241 V HN -0.462 7.244 8.190 -0.806 0.000 0.461 242 I N -1.969 118.167 120.570 -0.724 0.000 2.617 242 I HA -0.344 3.382 4.170 -0.740 0.000 0.256 242 I C 0.181 176.134 176.117 -0.273 0.000 1.167 242 I CA 2.435 63.342 61.300 -0.656 0.000 1.469 242 I CB 0.130 37.638 38.000 -0.820 0.000 1.098 242 I HN -0.687 6.986 8.210 -0.717 0.107 0.436 243 D N -4.124 116.110 120.400 -0.276 0.000 2.892 243 D HA 0.103 4.680 4.640 -0.104 0.000 0.291 243 D C -0.745 175.421 176.300 -0.223 0.000 1.341 243 D CA -0.652 53.243 54.000 -0.176 0.000 0.844 243 D CB -0.873 39.839 40.800 -0.147 0.000 1.093 243 D HN -0.302 7.860 8.370 -0.346 0.000 0.480 244 Q N -1.813 117.804 119.800 -0.305 0.000 2.353 244 Q HA 0.102 4.228 4.340 -0.356 0.000 0.226 244 Q C -1.314 174.371 176.000 -0.526 0.000 0.741 244 Q CA 0.685 56.183 55.803 -0.508 0.000 0.934 244 Q CB 2.748 31.006 28.738 -0.800 0.000 1.292 244 Q HN -0.306 7.719 8.270 -0.255 0.092 0.481 245 F N 0.000 119.940 119.950 -0.017 0.000 2.286 245 F HA 0.000 4.591 4.527 0.107 0.000 0.279 245 F CA 0.000 58.065 58.000 0.108 0.000 1.383 245 F CB 0.000 39.080 39.000 0.133 0.000 1.145 245 F HN 0.000 8.184 8.300 -0.193 0.000 0.574