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 3lvd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSKGAELFTG IVPILIELNG DVNGHKFSVS GEGEGDATYG KLTLKFICTT DATA SEQUENCE GKLPVPWPTL VTTLXXXVQC FSRYPDHMKQ HDFFKSAMPE GYIQERTIFF DATA SEQUENCE EDDGNYKSRA EVKFEGDTLV NRIELTGTDF KEDGNILGNK MEYNYNAHNV DATA SEQUENCE YIMTDKAKNG IKVNFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTQSALSKD PNEKRDHMIY FEFVTAAAI 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 M HA 0.000 4.448 4.480 -0.054 0.000 0.227 1 M C 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 2 S N 3.829 119.464 115.700 -0.108 0.000 2.562 2 S HA 0.005 4.570 4.470 -0.097 -0.153 0.281 2 S C -1.202 173.308 174.600 -0.150 0.000 1.333 2 S CA -0.063 58.061 58.200 -0.126 0.000 1.052 2 S CB 0.510 63.615 63.200 -0.157 0.000 0.884 2 S HN -0.128 8.113 8.310 -0.115 0.000 0.506 3 K N 0.900 121.231 120.400 -0.115 0.000 2.533 3 K HA 0.513 4.751 4.320 -0.136 0.000 0.272 3 K C -0.533 176.033 176.600 -0.056 0.000 0.985 3 K CA -1.423 54.803 56.287 -0.100 0.000 0.876 3 K CB 2.243 34.701 32.500 -0.070 0.000 1.452 3 K HN 0.056 8.524 8.250 -0.092 -0.273 0.439 4 G N 0.441 109.227 108.800 -0.023 0.000 2.611 4 G HA2 -0.486 3.742 3.960 0.043 0.000 0.301 4 G HA3 -0.486 3.468 3.960 -0.009 0.000 0.301 4 G C 0.157 175.134 174.900 0.130 0.000 1.233 4 G CA 1.054 46.171 45.100 0.029 0.000 0.993 4 G HN 0.033 8.306 8.290 -0.029 0.000 0.553 5 A N 2.390 125.258 122.820 0.080 0.000 2.121 5 A HA -0.261 4.218 4.320 0.264 0.000 0.218 5 A C 2.227 179.910 177.584 0.166 0.000 1.154 5 A CA 2.418 54.543 52.037 0.146 0.000 0.679 5 A CB -0.300 18.706 19.000 0.011 0.000 0.795 5 A HN 0.321 8.479 8.150 0.014 0.000 0.458 6 E N -0.145 120.091 120.200 0.061 0.000 2.160 6 E HA -0.330 4.031 4.350 0.019 0.000 0.195 6 E C 2.405 178.988 176.600 -0.029 0.000 0.991 6 E CA 2.626 59.031 56.400 0.008 0.000 0.810 6 E CB -0.344 29.332 29.700 -0.039 0.000 0.742 6 E HN -0.507 7.837 8.360 0.031 0.035 0.466 7 L N -2.876 118.295 121.223 -0.086 0.000 2.551 7 L HA -0.165 3.953 4.340 -0.370 0.000 0.228 7 L C 0.579 177.193 176.870 -0.427 0.000 1.153 7 L CA 1.281 55.887 54.840 -0.390 0.000 0.851 7 L CB 0.239 41.819 42.059 -0.800 0.000 0.959 7 L HN -0.664 7.530 8.230 -0.010 0.029 0.451 8 F N -5.345 114.623 119.950 0.030 0.000 2.683 8 F HA 0.247 4.874 4.527 0.167 0.000 0.306 8 F C 0.522 176.375 175.800 0.088 0.000 1.102 8 F CA -0.721 57.335 58.000 0.094 0.000 1.244 8 F CB 0.934 39.958 39.000 0.041 0.000 1.029 8 F HN -0.670 7.603 8.300 0.242 0.172 0.545 9 T N -2.536 112.113 114.554 0.158 0.000 3.035 9 T HA -0.077 4.347 4.350 0.123 0.000 0.268 9 T C 0.762 175.529 174.700 0.111 0.000 1.109 9 T CA 1.270 63.439 62.100 0.115 0.000 1.119 9 T CB 0.404 69.308 68.868 0.061 0.000 0.900 9 T HN -0.739 7.562 8.240 0.101 0.000 0.503 10 G N 1.206 110.075 108.800 0.114 0.000 3.122 10 G HA2 0.227 4.256 3.960 0.115 0.000 0.180 10 G HA3 0.227 4.237 3.960 0.084 0.000 0.180 10 G C -2.070 172.920 174.900 0.149 0.000 1.279 10 G CA -1.495 43.672 45.100 0.112 0.000 0.987 10 G HN -0.655 7.670 8.290 0.104 0.028 0.589 11 I N -0.147 120.490 120.570 0.112 0.000 2.342 11 I HA 0.353 4.762 4.170 0.128 -0.162 0.291 11 I C -0.125 176.050 176.117 0.097 0.000 1.010 11 I CA -2.324 59.038 61.300 0.102 0.000 1.308 11 I CB -0.200 37.832 38.000 0.053 0.000 1.400 11 I HN 0.054 8.316 8.210 0.088 0.000 0.488 12 V N 9.091 129.085 119.914 0.132 0.000 2.448 12 V HA 0.485 4.678 4.120 0.122 0.000 0.295 12 V C -2.118 174.006 176.094 0.049 0.000 1.025 12 V CA -3.476 58.916 62.300 0.154 0.000 0.859 12 V CB 2.606 34.643 31.823 0.355 0.000 0.988 12 V HN 0.487 8.759 8.190 0.136 0.000 0.431 13 P HA 0.217 4.734 4.420 -0.070 -0.139 0.272 13 P C -1.255 176.020 177.300 -0.042 0.000 1.223 13 P CA -0.531 62.549 63.100 -0.033 0.000 0.784 13 P CB 0.645 32.333 31.700 -0.019 0.000 0.923 14 I N -1.296 119.219 120.570 -0.091 0.000 2.647 14 I HA 0.694 5.032 4.170 -0.047 -0.196 0.295 14 I C -1.496 174.573 176.117 -0.079 0.000 1.078 14 I CA -1.404 59.848 61.300 -0.080 0.000 1.048 14 I CB 4.733 42.653 38.000 -0.134 0.000 1.239 14 I HN 0.066 8.207 8.210 -0.114 0.000 0.421 15 L N 5.809 127.003 121.223 -0.049 0.000 2.410 15 L HA 0.749 5.231 4.340 -0.047 -0.170 0.270 15 L C -2.575 174.301 176.870 0.011 0.000 0.983 15 L CA -1.199 53.623 54.840 -0.031 0.000 0.822 15 L CB 4.484 46.528 42.059 -0.025 0.000 1.285 15 L HN 0.067 8.272 8.230 -0.041 0.000 0.409 16 I N 4.552 125.153 120.570 0.051 0.000 2.465 16 I HA 0.748 5.166 4.170 0.100 -0.188 0.291 16 I C -1.376 174.817 176.117 0.126 0.000 1.014 16 I CA -2.542 58.834 61.300 0.127 0.000 1.093 16 I CB 2.270 40.447 38.000 0.295 0.000 1.267 16 I HN 0.732 8.965 8.210 0.038 0.000 0.431 17 E N 5.577 125.830 120.200 0.090 0.000 2.246 17 E HA 0.676 5.238 4.350 0.092 -0.157 0.266 17 E C -2.148 174.477 176.600 0.041 0.000 0.880 17 E CA -1.687 54.754 56.400 0.068 0.000 0.762 17 E CB 3.802 33.523 29.700 0.035 0.000 1.180 17 E HN 0.398 8.802 8.360 0.073 0.000 0.416 18 L N 5.737 126.977 121.223 0.028 0.000 2.385 18 L HA 0.572 5.057 4.340 -0.044 -0.172 0.273 18 L C -2.525 174.268 176.870 -0.129 0.000 0.990 18 L CA -1.315 53.502 54.840 -0.039 0.000 0.821 18 L CB 4.006 46.052 42.059 -0.021 0.000 1.279 18 L HN 0.723 8.983 8.230 0.051 0.000 0.412 19 N N 5.954 124.539 118.700 -0.192 0.000 2.417 19 N HA 0.526 5.188 4.740 -0.343 -0.128 0.274 19 N C -1.096 174.136 175.510 -0.464 0.000 0.987 19 N CA -0.995 51.874 53.050 -0.301 0.000 0.912 19 N CB 3.097 41.472 38.487 -0.186 0.000 1.177 19 N HN -0.016 8.271 8.380 -0.155 0.000 0.490 20 G N 0.401 108.662 108.800 -0.898 0.000 2.533 20 G HA2 0.416 4.236 3.960 -0.602 0.000 0.304 20 G HA3 0.416 3.392 3.960 -1.640 0.000 0.304 20 G C -3.126 171.331 174.900 -0.739 0.000 1.263 20 G CA -1.139 43.337 45.100 -1.040 0.000 0.964 20 G HN 0.578 8.206 8.290 -1.103 0.000 0.479 21 D N 1.380 121.609 120.400 -0.285 0.000 2.479 21 D HA 0.482 5.334 4.640 0.019 -0.200 0.246 21 D C -1.569 174.790 176.300 0.098 0.000 1.336 21 D CA -0.676 53.301 54.000 -0.038 0.000 0.967 21 D CB 2.762 43.530 40.800 -0.055 0.000 1.275 21 D HN -0.235 7.999 8.370 -0.227 0.000 0.577 22 V N 5.595 125.653 119.914 0.240 0.000 2.409 22 V HA 0.216 4.649 4.120 0.242 -0.167 0.291 22 V C -0.535 175.719 176.094 0.268 0.000 1.020 22 V CA -1.269 61.173 62.300 0.236 0.000 0.848 22 V CB 2.282 34.190 31.823 0.142 0.000 0.990 22 V HN 0.210 8.599 8.190 0.332 0.000 0.430 23 N N 8.520 127.378 118.700 0.263 0.000 2.710 23 N HA -0.442 4.402 4.740 0.173 0.000 0.249 23 N C 0.084 175.612 175.510 0.030 0.000 1.059 23 N CA 1.489 54.661 53.050 0.203 0.000 0.720 23 N CB -1.059 37.600 38.487 0.287 0.000 0.983 23 N HN 0.659 9.212 8.380 0.289 0.000 0.544 24 G N -5.200 103.604 108.800 0.008 0.000 2.199 24 G HA2 -0.530 3.469 3.960 -0.048 0.000 0.254 24 G HA3 -0.530 3.333 3.960 -0.162 0.000 0.254 24 G C -0.598 174.211 174.900 -0.152 0.000 0.982 24 G CA 0.229 45.269 45.100 -0.101 0.000 0.632 24 G HN -0.263 8.199 8.290 0.065 -0.133 0.529 25 H N 3.277 122.380 119.070 0.055 0.000 2.864 25 H HA -0.020 4.564 4.556 0.047 0.000 0.281 25 H C -0.723 174.697 175.328 0.154 0.000 1.093 25 H CA -0.061 56.027 56.048 0.068 0.000 1.453 25 H CB -0.089 29.687 29.762 0.023 0.000 1.462 25 H HN -0.119 8.036 8.280 0.066 0.165 0.480 26 K N 4.649 125.164 120.400 0.191 0.000 2.143 26 K HA 0.456 4.986 4.320 0.052 -0.179 0.272 26 K C -0.898 175.828 176.600 0.211 0.000 1.001 26 K CA -0.557 55.797 56.287 0.112 0.000 0.915 26 K CB 1.749 34.255 32.500 0.009 0.000 1.047 26 K HN 0.227 8.558 8.250 0.135 0.000 0.458 27 F N -1.881 118.039 119.950 -0.050 0.000 2.741 27 F HA 0.339 4.838 4.527 -0.046 0.000 0.311 27 F C -2.670 173.093 175.800 -0.062 0.000 1.149 27 F CA -1.484 56.477 58.000 -0.064 0.000 0.930 27 F CB 1.910 40.843 39.000 -0.111 0.000 1.312 27 F HN 0.152 8.218 8.300 -0.390 0.000 0.450 28 S N -0.846 114.890 115.700 0.059 0.000 2.569 28 S HA 0.830 5.382 4.470 -0.155 -0.175 0.280 28 S C -1.486 173.198 174.600 0.140 0.000 1.111 28 S CA -1.163 57.029 58.200 -0.012 0.000 0.887 28 S CB 3.682 66.875 63.200 -0.012 0.000 1.095 28 S HN -0.080 8.334 8.310 0.172 0.000 0.476 29 V N 2.879 122.871 119.914 0.130 0.000 2.760 29 V HA 0.512 4.982 4.120 0.271 -0.187 0.309 29 V C -1.709 174.517 176.094 0.220 0.000 1.077 29 V CA -1.390 61.050 62.300 0.233 0.000 0.910 29 V CB 4.034 36.016 31.823 0.265 0.000 1.008 29 V HN 0.493 8.723 8.190 0.067 0.000 0.424 30 S N 5.066 120.921 115.700 0.258 0.000 2.500 30 S HA 0.887 5.648 4.470 0.184 -0.181 0.301 30 S C -1.031 173.722 174.600 0.256 0.000 1.092 30 S CA -1.655 56.669 58.200 0.206 0.000 1.030 30 S CB 2.710 65.982 63.200 0.120 0.000 1.031 30 S HN 0.239 8.719 8.310 0.283 0.000 0.483 31 G N 0.819 109.731 108.800 0.186 0.000 2.563 31 G HA2 0.838 4.901 3.960 -0.190 0.000 0.302 31 G HA3 0.838 4.649 3.960 -0.248 0.000 0.302 31 G C -2.935 171.858 174.900 -0.179 0.000 1.301 31 G CA -1.164 43.870 45.100 -0.109 0.000 0.965 31 G HN 0.542 8.934 8.290 0.170 0.000 0.480 32 E N -0.259 119.765 120.200 -0.294 0.000 2.383 32 E HA 1.022 5.460 4.350 -0.177 -0.195 0.275 32 E C -1.457 174.976 176.600 -0.278 0.000 0.918 32 E CA -2.322 53.948 56.400 -0.216 0.000 0.764 32 E CB 4.162 33.780 29.700 -0.137 0.000 1.252 32 E HN -0.052 8.078 8.360 -0.384 0.000 0.449 33 G N -1.011 107.652 108.800 -0.229 0.000 2.392 33 G HA2 0.382 4.208 3.960 -0.224 0.000 0.260 33 G HA3 0.382 4.366 3.960 -0.299 -0.203 0.260 33 G C -2.870 171.899 174.900 -0.219 0.000 1.226 33 G CA 0.926 45.877 45.100 -0.247 0.000 0.913 33 G HN -0.232 7.944 8.290 -0.189 0.000 0.483 34 E N -2.209 117.836 120.200 -0.258 0.000 2.412 34 E HA 0.840 5.195 4.350 -0.253 -0.157 0.279 34 E C -2.053 174.306 176.600 -0.401 0.000 0.984 34 E CA -1.987 54.256 56.400 -0.261 0.000 0.788 34 E CB 4.323 33.930 29.700 -0.155 0.000 1.277 34 E HN -0.035 8.157 8.360 -0.280 0.000 0.455 35 G N -2.068 106.414 108.800 -0.530 0.000 2.524 35 G HA2 0.458 4.192 3.960 -0.591 0.000 0.310 35 G HA3 0.458 3.364 3.960 -1.757 0.000 0.310 35 G C -2.925 171.894 174.900 -0.135 0.000 1.279 35 G CA -0.983 43.657 45.100 -0.767 0.000 0.974 35 G HN 0.203 8.249 8.290 -0.406 0.000 0.484 36 D N 1.323 121.760 120.400 0.062 0.000 2.363 36 D HA 0.510 5.313 4.640 0.273 0.000 0.258 36 D C -0.541 175.946 176.300 0.312 0.000 1.259 36 D CA -1.704 52.436 54.000 0.232 0.000 0.921 36 D CB 1.702 42.616 40.800 0.190 0.000 1.201 36 D HN 0.125 8.498 8.370 0.005 0.000 0.524 37 A N 5.405 128.479 122.820 0.423 0.000 2.119 37 A HA 0.015 4.714 4.320 0.312 -0.192 0.217 37 A C 0.992 178.669 177.584 0.156 0.000 1.153 37 A CA 2.059 54.286 52.037 0.316 0.000 0.692 37 A CB -0.002 19.166 19.000 0.280 0.000 0.799 37 A HN 0.426 8.886 8.150 0.517 0.000 0.458 38 T N -0.371 114.248 114.554 0.107 0.000 2.788 38 T HA -0.399 3.894 4.350 -0.094 0.000 0.268 38 T C 0.360 174.879 174.700 -0.302 0.000 1.044 38 T CA 4.294 66.321 62.100 -0.122 0.000 1.139 38 T CB 0.224 68.960 68.868 -0.221 0.000 0.867 38 T HN -0.566 7.867 8.240 0.168 -0.092 0.454 39 Y N -4.400 115.959 120.300 0.098 0.000 2.467 39 Y HA -0.003 4.595 4.550 0.079 0.000 0.250 39 Y C -0.094 175.860 175.900 0.091 0.000 1.155 39 Y CA -0.691 57.461 58.100 0.087 0.000 1.249 39 Y CB 0.937 39.448 38.460 0.087 0.000 1.146 39 Y HN -0.864 7.550 8.280 0.232 0.005 0.524 40 G N -0.193 108.721 108.800 0.191 0.000 2.272 40 G HA2 -0.446 3.810 3.960 0.140 0.000 0.280 40 G HA3 -0.446 3.744 3.960 0.118 -0.159 0.280 40 G C -1.114 173.845 174.900 0.098 0.000 1.067 40 G CA 0.581 45.766 45.100 0.141 0.000 0.902 40 G HN -0.450 7.814 8.290 0.179 0.133 0.500 41 K N -1.357 119.078 120.400 0.059 0.000 2.371 41 K HA 0.999 5.301 4.320 -0.340 -0.186 0.251 41 K C -1.755 174.712 176.600 -0.221 0.000 0.934 41 K CA -1.478 54.709 56.287 -0.166 0.000 0.798 41 K CB 4.052 36.491 32.500 -0.102 0.000 1.204 41 K HN -0.561 7.761 8.250 0.119 0.000 0.427 42 L N -1.649 119.349 121.223 -0.374 0.000 2.469 42 L HA 0.857 5.095 4.340 -0.333 -0.099 0.256 42 L C -2.008 174.625 176.870 -0.394 0.000 1.006 42 L CA -1.019 53.607 54.840 -0.357 0.000 0.832 42 L CB 4.045 45.886 42.059 -0.365 0.000 1.421 42 L HN 0.462 8.390 8.230 -0.504 0.000 0.410 43 T N -2.446 111.887 114.554 -0.368 0.000 2.921 43 T HA 0.803 4.982 4.350 -0.601 -0.190 0.297 43 T C -1.259 173.190 174.700 -0.419 0.000 1.013 43 T CA -1.357 60.460 62.100 -0.472 0.000 0.990 43 T CB 2.479 71.095 68.868 -0.420 0.000 1.023 43 T HN 0.119 8.151 8.240 -0.347 0.000 0.447 44 L N 3.306 124.258 121.223 -0.452 0.000 2.393 44 L HA 0.559 4.761 4.340 -0.469 -0.144 0.260 44 L C -2.489 174.044 176.870 -0.562 0.000 1.002 44 L CA -1.046 53.490 54.840 -0.507 0.000 0.818 44 L CB 4.931 46.643 42.059 -0.578 0.000 1.369 44 L HN 0.601 8.531 8.230 -0.500 0.000 0.412 45 K N 1.019 121.073 120.400 -0.577 0.000 2.323 45 K HA 0.645 4.921 4.320 -0.336 -0.157 0.259 45 K C -1.570 174.718 176.600 -0.519 0.000 0.947 45 K CA -1.555 54.478 56.287 -0.423 0.000 0.819 45 K CB 3.441 35.805 32.500 -0.226 0.000 1.109 45 K HN 0.486 8.413 8.250 -0.539 0.000 0.429 46 F N 5.455 125.352 119.950 -0.088 0.000 2.469 46 F HA 0.655 5.390 4.527 0.041 -0.184 0.332 46 F C -0.779 175.043 175.800 0.036 0.000 1.103 46 F CA -1.607 56.378 58.000 -0.025 0.000 0.979 46 F CB 3.072 42.037 39.000 -0.057 0.000 1.137 46 F HN 0.536 8.796 8.300 -0.068 0.000 0.463 47 I N 0.796 121.590 120.570 0.374 0.000 2.509 47 I HA 0.444 4.987 4.170 0.391 -0.138 0.293 47 I C -1.436 174.961 176.117 0.468 0.000 1.020 47 I CA -2.989 58.532 61.300 0.368 0.000 1.088 47 I CB 3.627 41.747 38.000 0.199 0.000 1.267 47 I HN 0.854 9.285 8.210 0.368 0.000 0.430 48 C N 6.580 126.171 119.300 0.486 0.000 2.373 48 C HA 0.261 5.036 4.460 0.290 -0.141 0.354 48 C C 1.616 176.727 174.990 0.202 0.000 1.249 48 C CA -1.588 57.610 59.018 0.300 0.000 1.784 48 C CB 0.755 28.596 27.740 0.169 0.000 2.408 48 C HN 0.236 8.789 8.230 0.539 0.000 0.542 49 T N 8.013 122.665 114.554 0.164 0.000 3.081 49 T HA 0.094 4.512 4.350 0.113 0.000 0.255 49 T C 0.774 175.526 174.700 0.088 0.000 1.113 49 T CA 1.623 63.792 62.100 0.115 0.000 1.082 49 T CB -0.146 68.780 68.868 0.095 0.000 0.939 49 T HN 0.514 8.856 8.240 0.170 0.000 0.506 50 T N -3.237 111.374 114.554 0.095 0.000 3.105 50 T HA 0.161 4.548 4.350 0.061 0.000 0.253 50 T C 0.395 175.134 174.700 0.065 0.000 1.047 50 T CA -1.115 61.030 62.100 0.075 0.000 0.944 50 T CB 0.648 69.569 68.868 0.088 0.000 1.016 50 T HN -0.439 7.824 8.240 0.114 0.045 0.544 51 G N 2.338 111.180 108.800 0.070 0.000 2.731 51 G HA2 -0.334 3.662 3.960 0.060 0.000 0.218 51 G HA3 -0.334 3.650 3.960 0.041 0.000 0.218 51 G C -1.847 173.079 174.900 0.044 0.000 1.349 51 G CA -0.402 44.730 45.100 0.054 0.000 1.225 51 G HN -0.562 7.727 8.290 0.086 0.053 0.526 52 K N 3.825 124.226 120.400 0.002 0.000 2.211 52 K HA 0.066 4.376 4.320 -0.017 0.000 0.275 52 K C 0.462 176.972 176.600 -0.150 0.000 1.024 52 K CA -0.929 55.330 56.287 -0.046 0.000 0.887 52 K CB 0.661 33.128 32.500 -0.055 0.000 1.084 52 K HN -0.031 8.219 8.250 -0.000 0.000 0.463 53 L N 6.720 127.785 121.223 -0.264 0.000 2.513 53 L HA -0.016 3.977 4.340 -0.578 0.000 0.272 53 L C -0.976 175.565 176.870 -0.548 0.000 1.187 53 L CA -1.125 53.382 54.840 -0.555 0.000 0.895 53 L CB 0.722 42.236 42.059 -0.908 0.000 1.147 53 L HN -0.028 8.366 8.230 -0.213 -0.292 0.483 54 P HA 0.123 4.265 4.420 -0.463 0.000 0.249 54 P C -1.557 175.379 177.300 -0.607 0.000 1.229 54 P CA 0.423 63.181 63.100 -0.570 0.000 0.788 54 P CB 0.109 31.492 31.700 -0.528 0.000 1.072 55 V N -7.363 112.138 119.914 -0.688 0.000 3.102 55 V HA 0.487 4.311 4.120 -0.493 0.000 0.312 55 V C -2.697 173.105 176.094 -0.487 0.000 1.135 55 V CA -4.444 57.520 62.300 -0.560 0.000 1.022 55 V CB 1.588 33.087 31.823 -0.540 0.000 1.056 55 V HN -0.838 6.804 8.190 -0.830 0.050 0.436 56 P HA 0.192 4.525 4.420 -0.146 0.000 0.271 56 P C 0.545 177.776 177.300 -0.116 0.000 1.216 56 P CA -0.521 62.473 63.100 -0.177 0.000 0.771 56 P CB 1.031 32.669 31.700 -0.104 0.000 0.864 57 W N 2.571 123.878 121.300 0.011 0.000 2.321 57 W HA -0.268 4.373 4.660 -0.032 0.000 0.306 57 W C 0.266 176.810 176.519 0.041 0.000 1.217 57 W CA 5.087 62.453 57.345 0.034 0.000 1.257 57 W CB -2.046 27.524 29.460 0.182 0.000 1.145 57 W HN 0.540 8.857 8.180 0.229 0.000 0.509 58 P HA -0.194 4.460 4.420 0.391 0.000 0.219 58 P C 1.156 178.673 177.300 0.363 0.000 1.146 58 P CA 2.388 65.704 63.100 0.362 0.000 0.808 58 P CB -0.390 31.527 31.700 0.362 0.000 0.779 59 T N -3.203 111.445 114.554 0.156 0.000 3.035 59 T HA -0.195 4.350 4.350 0.325 0.000 0.268 59 T C 0.852 175.830 174.700 0.463 0.000 1.109 59 T CA 2.731 64.989 62.100 0.262 0.000 1.119 59 T CB -0.176 68.710 68.868 0.029 0.000 0.900 59 T HN -0.336 7.919 8.240 0.061 0.021 0.503 60 L N -1.334 120.051 121.223 0.269 0.000 2.640 60 L HA 0.313 4.812 4.340 0.266 0.000 0.230 60 L C 0.393 177.300 176.870 0.062 0.000 1.123 60 L CA -0.254 54.692 54.840 0.176 0.000 0.900 60 L CB 0.540 42.609 42.059 0.016 0.000 1.146 60 L HN -0.463 7.844 8.230 0.200 0.044 0.484 61 V N 0.106 120.056 119.914 0.061 0.000 2.287 61 V HA -0.435 3.412 4.120 -0.454 0.000 0.248 61 V C 1.182 177.200 176.094 -0.127 0.000 1.053 61 V CA 4.114 66.272 62.300 -0.237 0.000 1.027 61 V CB 0.036 31.592 31.823 -0.445 0.000 0.646 61 V HN -0.820 7.439 8.190 0.192 0.047 0.447 62 T N -5.748 108.893 114.554 0.146 0.000 2.867 62 T HA -0.169 4.263 4.350 0.136 0.000 0.268 62 T C 1.637 176.458 174.700 0.202 0.000 1.057 62 T CA 2.320 64.553 62.100 0.221 0.000 1.136 62 T CB -0.158 68.975 68.868 0.441 0.000 0.874 62 T HN 0.126 8.538 8.240 0.288 0.000 0.466 63 T N 3.631 118.298 114.554 0.188 0.000 2.812 63 T HA -0.213 4.245 4.350 0.181 0.000 0.264 63 T C 0.579 175.320 174.700 0.067 0.000 1.042 63 T CA 2.897 65.083 62.100 0.144 0.000 1.140 63 T CB 0.110 69.054 68.868 0.126 0.000 0.870 63 T HN -0.716 7.649 8.240 0.208 0.000 0.445 69 Q N 1.816 121.576 119.800 -0.067 0.000 2.500 69 Q HA -0.140 4.037 4.340 -0.271 0.000 0.213 69 Q C 1.356 177.009 176.000 -0.579 0.000 0.974 69 Q CA 2.033 57.559 55.803 -0.461 0.000 0.918 69 Q CB -0.336 27.808 28.738 -0.989 0.000 0.980 69 Q HN 0.476 8.735 8.270 -0.020 0.000 0.505 70 C N -2.953 116.174 119.300 -0.288 0.000 2.430 70 C HA -0.235 4.053 4.460 -0.286 0.000 0.288 70 C C 0.397 174.966 174.990 -0.701 0.000 1.448 70 C CA 1.258 60.024 59.018 -0.420 0.000 1.784 70 C CB -0.831 26.675 27.740 -0.390 0.000 1.776 70 C HN -0.431 7.705 8.230 -0.084 0.044 0.547 71 F N -0.106 119.769 119.950 -0.124 0.000 2.732 71 F HA 0.031 4.540 4.527 -0.029 0.000 0.303 71 F C -0.800 174.982 175.800 -0.029 0.000 1.110 71 F CA 0.427 58.406 58.000 -0.034 0.000 1.355 71 F CB -0.488 38.540 39.000 0.046 0.000 1.081 71 F HN -0.519 7.714 8.300 -0.028 0.050 0.565 72 S N 0.476 116.208 115.700 0.053 0.000 2.560 72 S HA -0.261 4.351 4.470 0.029 -0.124 0.284 72 S C -0.911 173.751 174.600 0.103 0.000 1.327 72 S CA 1.231 59.463 58.200 0.054 0.000 1.055 72 S CB 0.663 63.896 63.200 0.056 0.000 0.868 72 S HN -0.734 7.503 8.310 -0.030 0.055 0.506 73 R N 5.116 125.637 120.500 0.036 0.000 2.248 73 R HA 0.228 4.752 4.340 0.076 -0.138 0.328 73 R C -1.311 174.956 176.300 -0.055 0.000 1.067 73 R CA -0.528 55.591 56.100 0.032 0.000 0.924 73 R CB 1.336 31.642 30.300 0.010 0.000 1.013 73 R HN -0.200 8.075 8.270 0.009 0.000 0.454 74 Y N 8.418 128.679 120.300 -0.065 0.000 2.367 74 Y HA 0.156 4.638 4.550 -0.113 0.000 0.342 74 Y C -1.971 173.854 175.900 -0.124 0.000 0.979 74 Y CA -1.847 56.193 58.100 -0.100 0.000 1.161 74 Y CB 0.579 38.986 38.460 -0.089 0.000 1.155 74 Y HN 0.248 8.689 8.280 0.269 0.000 0.503 75 P HA -0.061 4.335 4.420 -0.039 0.000 0.270 75 P C -0.059 177.182 177.300 -0.097 0.000 1.227 75 P CA -0.536 62.502 63.100 -0.103 0.000 0.788 75 P CB 1.044 32.649 31.700 -0.158 0.000 0.926 76 D N 0.530 120.931 120.400 0.001 0.000 2.133 76 D HA -0.367 4.282 4.640 0.015 0.000 0.192 76 D C 2.039 178.359 176.300 0.032 0.000 1.001 76 D CA 3.816 57.834 54.000 0.030 0.000 0.844 76 D CB -0.435 40.404 40.800 0.066 0.000 0.944 76 D HN 0.470 8.862 8.370 0.037 0.000 0.447 77 H N -4.593 114.501 119.070 0.040 0.000 2.543 77 H HA -0.120 4.466 4.556 0.049 0.000 0.286 77 H C 0.636 176.024 175.328 0.100 0.000 1.037 77 H CA 2.156 58.235 56.048 0.052 0.000 1.250 77 H CB -0.751 29.031 29.762 0.033 0.000 1.373 77 H HN 0.080 8.492 8.280 0.220 0.000 0.580 78 M N -2.825 116.613 119.600 -0.270 0.000 2.333 78 M HA 0.382 4.921 4.480 0.099 0.000 0.257 78 M C 0.266 176.645 176.300 0.132 0.000 1.078 78 M CA -1.149 54.121 55.300 -0.050 0.000 1.005 78 M CB 0.434 32.901 32.600 -0.222 0.000 1.444 78 M HN -0.337 7.565 8.290 -0.354 0.176 0.496 79 K N 0.023 120.441 120.400 0.030 0.000 2.211 79 K HA -0.278 4.019 4.320 -0.039 0.000 0.204 79 K C 2.074 178.589 176.600 -0.142 0.000 1.047 79 K CA 2.677 58.940 56.287 -0.040 0.000 0.935 79 K CB -0.825 31.651 32.500 -0.040 0.000 0.728 79 K HN -0.648 7.606 8.250 0.007 0.000 0.452 80 Q N -3.939 115.752 119.800 -0.183 0.000 2.482 80 Q HA -0.125 4.059 4.340 -0.261 0.000 0.209 80 Q C 0.257 175.919 176.000 -0.562 0.000 0.961 80 Q CA 1.378 56.967 55.803 -0.357 0.000 0.945 80 Q CB -0.409 28.099 28.738 -0.382 0.000 1.012 80 Q HN 0.269 8.444 8.270 -0.122 0.022 0.515 81 H N -4.312 114.672 119.070 -0.144 0.000 2.674 81 H HA 0.253 4.757 4.556 -0.087 0.000 0.274 81 H C -1.054 174.107 175.328 -0.278 0.000 1.121 81 H CA -0.555 55.403 56.048 -0.150 0.000 1.132 81 H CB 1.351 30.999 29.762 -0.191 0.000 1.606 81 H HN -0.334 7.681 8.280 -0.135 0.185 0.558 82 D N 1.230 121.335 120.400 -0.491 0.000 2.483 82 D HA 0.093 4.056 4.640 -1.127 0.000 0.220 82 D C -0.492 175.591 176.300 -0.362 0.000 1.173 82 D CA -2.049 51.440 54.000 -0.851 0.000 0.964 82 D CB -0.873 39.256 40.800 -1.119 0.000 1.046 82 D HN -0.881 7.229 8.370 -0.433 0.000 0.517 83 F N 7.033 126.756 119.950 -0.378 0.000 2.134 83 F HA -0.291 4.189 4.527 -0.268 -0.115 0.299 83 F C 0.374 175.980 175.800 -0.323 0.000 1.097 83 F CA 3.063 60.834 58.000 -0.382 0.000 1.264 83 F CB 0.437 39.115 39.000 -0.536 0.000 1.001 83 F HN -0.569 7.686 8.300 -0.075 0.000 0.479 84 F N -3.477 116.353 119.950 -0.199 0.000 2.102 84 F HA -0.449 3.897 4.527 -0.302 0.000 0.298 84 F C 2.045 177.729 175.800 -0.193 0.000 1.105 84 F CA 3.618 61.499 58.000 -0.198 0.000 1.239 84 F CB -0.781 38.197 39.000 -0.037 0.000 0.991 84 F HN -0.641 7.609 8.300 -0.217 -0.080 0.474 85 K N -2.100 118.224 120.400 -0.127 0.000 2.116 85 K HA -0.209 4.036 4.320 -0.126 0.000 0.203 85 K C 2.399 178.943 176.600 -0.092 0.000 1.052 85 K CA 2.811 58.990 56.287 -0.180 0.000 0.952 85 K CB 0.043 32.341 32.500 -0.337 0.000 0.729 85 K HN -0.724 7.668 8.250 -0.161 -0.238 0.446 86 S N 0.654 116.223 115.700 -0.220 0.000 2.419 86 S HA -0.250 4.137 4.470 -0.138 0.000 0.235 86 S C 1.377 175.857 174.600 -0.200 0.000 1.019 86 S CA 2.693 60.769 58.200 -0.208 0.000 0.982 86 S CB -0.827 62.222 63.200 -0.252 0.000 0.789 86 S HN -0.662 7.478 8.310 -0.283 0.000 0.490 87 A N 0.264 122.913 122.820 -0.285 0.000 2.167 87 A HA 0.061 4.277 4.320 -0.173 0.000 0.214 87 A C -0.558 177.032 177.584 0.010 0.000 1.151 87 A CA 0.708 52.641 52.037 -0.173 0.000 0.735 87 A CB 0.207 19.077 19.000 -0.216 0.000 0.802 87 A HN -0.718 7.179 8.150 -0.380 0.025 0.467 88 M N -2.143 117.504 119.600 0.079 0.000 2.288 88 M HA 0.381 4.971 4.480 0.183 0.000 0.334 88 M C -1.397 174.930 176.300 0.046 0.000 1.150 88 M CA -3.382 52.018 55.300 0.168 0.000 1.118 88 M CB -1.168 31.675 32.600 0.406 0.000 1.501 88 M HN -0.542 7.634 8.290 0.072 0.158 0.462 89 P HA 0.085 4.667 4.420 0.269 0.000 0.240 89 P C 1.160 178.544 177.300 0.140 0.000 1.190 89 P CA 1.509 64.669 63.100 0.099 0.000 0.781 89 P CB 0.157 31.812 31.700 -0.075 0.000 0.931 90 E N -0.989 119.254 120.200 0.071 0.000 2.106 90 E HA -0.300 4.083 4.350 0.055 0.000 0.192 90 E C 0.775 177.408 176.600 0.055 0.000 0.984 90 E CA 1.513 57.947 56.400 0.057 0.000 0.806 90 E CB 0.391 30.114 29.700 0.039 0.000 0.750 90 E HN -0.152 8.237 8.360 0.049 0.000 0.458 91 G N -3.404 105.432 108.800 0.060 0.000 2.526 91 G HA2 -0.282 3.649 3.960 -0.030 0.000 0.250 91 G HA3 -0.282 3.764 3.960 -0.062 -0.122 0.250 91 G C -2.246 172.702 174.900 0.079 0.000 1.289 91 G CA -0.491 44.604 45.100 -0.008 0.000 0.947 91 G HN -0.428 7.905 8.290 0.072 0.000 0.517 92 Y N -5.392 114.979 120.300 0.120 0.000 2.597 92 Y HA 0.746 5.484 4.550 0.156 -0.095 0.340 92 Y C -2.311 173.685 175.900 0.161 0.000 1.097 92 Y CA -2.568 55.634 58.100 0.169 0.000 1.037 92 Y CB 2.887 41.514 38.460 0.279 0.000 1.305 92 Y HN 0.037 8.070 8.280 -0.411 0.000 0.463 93 I N -0.017 120.789 120.570 0.393 0.000 2.353 93 I HA 0.541 5.047 4.170 0.227 -0.199 0.293 93 I C -1.134 175.202 176.117 0.365 0.000 0.992 93 I CA -2.527 58.945 61.300 0.286 0.000 1.268 93 I CB 0.168 38.278 38.000 0.183 0.000 1.387 93 I HN 0.432 8.870 8.210 0.381 0.000 0.478 94 Q N 7.382 127.385 119.800 0.339 0.000 2.341 94 Q HA 0.550 5.238 4.340 0.291 -0.173 0.268 94 Q C -1.466 174.656 176.000 0.204 0.000 1.013 94 Q CA -1.673 54.318 55.803 0.314 0.000 0.798 94 Q CB 2.852 31.836 28.738 0.410 0.000 1.253 94 Q HN 0.403 8.846 8.270 0.288 0.000 0.457 95 E N 7.395 127.693 120.200 0.163 0.000 2.212 95 E HA 0.802 5.396 4.350 0.115 -0.175 0.268 95 E C -1.290 175.385 176.600 0.124 0.000 0.902 95 E CA -1.368 55.105 56.400 0.122 0.000 0.779 95 E CB 3.961 33.717 29.700 0.092 0.000 1.172 95 E HN 0.361 8.816 8.360 0.159 0.000 0.409 96 R N 1.911 122.473 120.500 0.104 0.000 2.771 96 R HA 1.010 5.633 4.340 0.109 -0.218 0.274 96 R C -0.905 175.414 176.300 0.032 0.000 0.987 96 R CA -1.660 54.494 56.100 0.090 0.000 0.908 96 R CB 4.847 35.210 30.300 0.106 0.000 1.213 96 R HN 0.256 8.580 8.270 0.091 0.000 0.468 97 T N 3.418 117.977 114.554 0.009 0.000 2.824 97 T HA 0.652 5.066 4.350 -0.154 -0.156 0.282 97 T C -1.617 172.955 174.700 -0.213 0.000 0.993 97 T CA -0.463 61.563 62.100 -0.122 0.000 0.967 97 T CB 2.003 70.802 68.868 -0.115 0.000 0.960 97 T HN 0.318 8.600 8.240 0.069 0.000 0.441 98 I N 4.933 125.243 120.570 -0.433 0.000 2.466 98 I HA 0.644 4.681 4.170 -0.588 -0.220 0.289 98 I C -1.683 174.013 176.117 -0.702 0.000 1.026 98 I CA -1.384 59.547 61.300 -0.616 0.000 1.078 98 I CB 3.349 40.910 38.000 -0.731 0.000 1.249 98 I HN 0.686 8.651 8.210 -0.408 0.000 0.429 99 F N 5.464 125.218 119.950 -0.327 0.000 2.426 99 F HA 0.320 4.751 4.527 -0.160 0.000 0.348 99 F C -0.864 174.742 175.800 -0.323 0.000 1.124 99 F CA -1.577 56.291 58.000 -0.220 0.000 1.008 99 F CB 2.079 41.034 39.000 -0.074 0.000 1.139 99 F HN 0.285 8.508 8.300 -0.129 0.000 0.452 100 F N 2.851 122.831 119.950 0.050 0.000 2.438 100 F HA 0.193 4.914 4.527 0.091 -0.139 0.356 100 F C 0.213 176.057 175.800 0.073 0.000 1.099 100 F CA -0.566 57.473 58.000 0.065 0.000 1.185 100 F CB 0.795 39.839 39.000 0.073 0.000 1.115 100 F HN 0.447 8.888 8.300 0.235 0.000 0.526 101 E N 5.738 126.061 120.200 0.205 0.000 2.558 101 E HA -0.369 4.038 4.350 0.094 0.000 0.255 101 E C -0.174 176.497 176.600 0.119 0.000 0.968 101 E CA 1.979 58.456 56.400 0.127 0.000 0.939 101 E CB 0.647 30.411 29.700 0.106 0.000 0.921 101 E HN -0.147 8.332 8.360 0.199 0.000 0.477 102 D N 2.526 122.970 120.400 0.073 0.000 2.911 102 D HA -0.337 4.323 4.640 0.033 0.000 0.227 102 D C -1.434 174.902 176.300 0.060 0.000 1.164 102 D CA 1.673 55.705 54.000 0.054 0.000 0.782 102 D CB -0.945 39.886 40.800 0.050 0.000 1.094 102 D HN 0.434 8.836 8.370 0.054 0.000 0.425 103 D N -3.460 116.980 120.400 0.066 0.000 3.309 103 D HA 0.170 4.817 4.640 0.012 0.000 0.335 103 D C -1.358 174.867 176.300 -0.125 0.000 1.393 103 D CA -1.050 52.968 54.000 0.029 0.000 0.963 103 D CB 2.853 43.732 40.800 0.131 0.000 1.431 103 D HN -0.540 7.863 8.370 0.079 0.015 0.583 104 G N -2.570 105.896 108.800 -0.558 0.000 2.508 104 G HA2 0.090 3.698 3.960 -0.707 0.000 0.278 104 G HA3 0.090 2.561 3.960 -2.585 -0.063 0.278 104 G C -2.024 172.398 174.900 -0.795 0.000 1.389 104 G CA -0.722 43.619 45.100 -1.265 0.000 1.050 104 G HN -0.045 7.929 8.290 -0.527 0.000 0.522 105 N N -4.026 114.274 118.700 -0.666 0.000 2.357 105 N HA 0.752 5.558 4.740 -0.113 -0.134 0.284 105 N C -1.903 173.738 175.510 0.219 0.000 1.236 105 N CA -1.167 51.766 53.050 -0.195 0.000 0.774 105 N CB 4.006 42.240 38.487 -0.420 0.000 1.534 105 N HN -0.064 7.854 8.380 -0.769 0.000 0.478 106 Y N -2.876 117.473 120.300 0.082 0.000 2.487 106 Y HA 0.578 5.399 4.550 0.179 -0.164 0.337 106 Y C -0.538 175.319 175.900 -0.071 0.000 1.076 106 Y CA -3.172 54.997 58.100 0.114 0.000 1.115 106 Y CB 3.059 41.636 38.460 0.195 0.000 1.235 106 Y HN 0.364 8.676 8.280 0.054 0.000 0.468 107 K N 1.220 121.696 120.400 0.127 0.000 2.471 107 K HA 0.672 5.167 4.320 0.002 -0.174 0.252 107 K C -1.428 175.192 176.600 0.032 0.000 0.938 107 K CA -1.768 54.537 56.287 0.030 0.000 0.796 107 K CB 3.915 36.418 32.500 0.005 0.000 1.161 107 K HN 0.505 8.839 8.250 0.140 0.000 0.425 108 S N 3.421 119.144 115.700 0.038 0.000 2.570 108 S HA 1.001 5.667 4.470 0.009 -0.191 0.286 108 S C -1.483 173.146 174.600 0.049 0.000 1.099 108 S CA -1.756 56.465 58.200 0.034 0.000 0.913 108 S CB 4.024 67.257 63.200 0.056 0.000 1.085 108 S HN 0.455 8.791 8.310 0.043 0.000 0.480 109 R N 1.184 121.709 120.500 0.041 0.000 2.574 109 R HA 0.587 5.121 4.340 0.080 -0.146 0.288 109 R C -2.498 173.839 176.300 0.061 0.000 1.004 109 R CA -0.748 55.388 56.100 0.060 0.000 0.895 109 R CB 3.924 34.250 30.300 0.045 0.000 1.191 109 R HN 0.286 8.570 8.270 0.024 0.000 0.444 110 A N 5.770 128.645 122.820 0.093 0.000 2.435 110 A HA 1.027 5.578 4.320 0.058 -0.196 0.304 110 A C -2.111 175.527 177.584 0.090 0.000 1.064 110 A CA -1.865 50.223 52.037 0.086 0.000 0.727 110 A CB 4.188 23.255 19.000 0.112 0.000 1.284 110 A HN 0.690 8.910 8.150 0.118 0.000 0.415 111 E N 1.933 122.161 120.200 0.046 0.000 2.151 111 E HA 0.572 5.091 4.350 0.038 -0.146 0.275 111 E C -1.090 175.478 176.600 -0.054 0.000 0.936 111 E CA -1.519 54.890 56.400 0.015 0.000 0.777 111 E CB 2.433 32.139 29.700 0.011 0.000 1.108 111 E HN -0.006 8.374 8.360 0.033 0.000 0.401 112 V N 5.709 125.511 119.914 -0.188 0.000 2.378 112 V HA 0.784 5.016 4.120 -0.190 -0.226 0.288 112 V C -1.614 174.268 176.094 -0.353 0.000 1.016 112 V CA -1.331 60.776 62.300 -0.321 0.000 0.840 112 V CB 0.806 32.275 31.823 -0.591 0.000 0.994 112 V HN 0.603 8.655 8.190 -0.229 0.000 0.431 113 K N 3.013 123.287 120.400 -0.211 0.000 2.615 113 K HA 0.631 4.900 4.320 -0.086 0.000 0.291 113 K C -1.829 174.696 176.600 -0.125 0.000 1.017 113 K CA -2.058 54.163 56.287 -0.110 0.000 0.882 113 K CB 3.844 36.324 32.500 -0.033 0.000 1.522 113 K HN 0.208 8.346 8.250 -0.186 0.000 0.412 114 F N 0.084 120.007 119.950 -0.046 0.000 2.412 114 F HA 0.296 4.992 4.527 -0.037 -0.191 0.348 114 F C 0.299 176.080 175.800 -0.032 0.000 1.102 114 F CA 0.629 58.603 58.000 -0.044 0.000 1.196 114 F CB 1.316 40.275 39.000 -0.068 0.000 1.144 114 F HN -0.274 8.226 8.300 0.333 0.000 0.541 115 E N 3.384 123.649 120.200 0.109 0.000 2.235 115 E HA 0.207 4.602 4.350 0.076 0.000 0.252 115 E C -0.106 176.546 176.600 0.086 0.000 0.886 115 E CA -0.870 55.573 56.400 0.072 0.000 0.767 115 E CB 1.794 31.507 29.700 0.023 0.000 1.205 115 E HN 0.179 8.576 8.360 0.061 0.000 0.421 116 G N 7.687 116.537 108.800 0.083 0.000 2.583 116 G HA2 -0.338 3.650 3.960 0.047 0.000 0.292 116 G HA3 -0.338 3.654 3.960 0.054 0.000 0.292 116 G C -0.770 174.209 174.900 0.131 0.000 1.203 116 G CA 0.932 46.075 45.100 0.071 0.000 0.987 116 G HN 0.282 8.614 8.290 0.070 0.000 0.554 117 D N 4.876 125.344 120.400 0.114 0.000 2.339 117 D HA 0.134 4.873 4.640 0.166 0.000 0.217 117 D C -0.390 176.050 176.300 0.234 0.000 1.050 117 D CA 0.483 54.577 54.000 0.158 0.000 0.856 117 D CB 0.309 41.150 40.800 0.068 0.000 0.922 117 D HN 0.229 8.645 8.370 0.076 0.000 0.518 118 T N 2.484 117.126 114.554 0.147 0.000 2.829 118 T HA 0.124 4.627 4.350 0.015 -0.144 0.282 118 T C -1.535 173.039 174.700 -0.210 0.000 0.990 118 T CA 0.162 62.266 62.100 0.008 0.000 1.028 118 T CB 1.904 70.764 68.868 -0.013 0.000 0.951 118 T HN -0.592 7.663 8.240 0.131 0.063 0.460 119 L N 7.369 128.355 121.223 -0.395 0.000 2.315 119 L HA 0.132 3.838 4.340 -1.057 0.000 0.283 119 L C -2.414 174.315 176.870 -0.235 0.000 1.089 119 L CA -0.422 54.038 54.840 -0.633 0.000 0.833 119 L CB 0.355 42.163 42.059 -0.418 0.000 1.170 119 L HN 0.178 8.272 8.230 -0.227 0.000 0.442 120 V N 7.534 127.322 119.914 -0.209 0.000 2.459 120 V HA 0.465 4.763 4.120 -0.059 -0.213 0.295 120 V C -1.769 174.285 176.094 -0.066 0.000 1.029 120 V CA -1.337 60.908 62.300 -0.090 0.000 0.874 120 V CB 2.455 34.241 31.823 -0.063 0.000 0.985 120 V HN 0.771 8.802 8.190 -0.265 0.000 0.438 121 N N 7.124 125.819 118.700 -0.009 0.000 2.518 121 N HA 0.425 5.313 4.740 -0.009 -0.154 0.254 121 N C -1.853 173.676 175.510 0.031 0.000 0.979 121 N CA -1.411 51.649 53.050 0.017 0.000 0.930 121 N CB 2.189 40.719 38.487 0.070 0.000 1.152 121 N HN 0.390 8.776 8.380 0.010 0.000 0.505 122 R N 5.358 125.868 120.500 0.017 0.000 2.343 122 R HA 0.766 5.315 4.340 0.021 -0.197 0.320 122 R C -1.274 175.037 176.300 0.019 0.000 0.956 122 R CA -1.180 54.930 56.100 0.016 0.000 0.836 122 R CB 1.973 32.276 30.300 0.005 0.000 1.151 122 R HN -0.011 8.262 8.270 0.006 0.000 0.450 123 I N 3.333 123.909 120.570 0.010 0.000 2.689 123 I HA 0.506 4.846 4.170 0.019 -0.158 0.299 123 I C -1.432 174.664 176.117 -0.035 0.000 1.059 123 I CA -1.141 60.161 61.300 0.005 0.000 1.055 123 I CB 4.020 42.027 38.000 0.012 0.000 1.243 123 I HN 0.757 8.970 8.210 0.005 0.000 0.425 124 E N 3.621 123.800 120.200 -0.036 0.000 2.187 124 E HA 0.773 5.228 4.350 -0.106 -0.169 0.268 124 E C -1.841 174.712 176.600 -0.078 0.000 0.896 124 E CA -1.980 54.377 56.400 -0.072 0.000 0.766 124 E CB 3.194 32.863 29.700 -0.051 0.000 1.142 124 E HN 0.261 8.613 8.360 -0.014 0.000 0.408 125 L N 5.350 126.490 121.223 -0.138 0.000 2.408 125 L HA 0.846 5.320 4.340 -0.086 -0.186 0.268 125 L C -2.133 174.650 176.870 -0.146 0.000 0.986 125 L CA -1.220 53.536 54.840 -0.141 0.000 0.820 125 L CB 4.053 45.988 42.059 -0.207 0.000 1.303 125 L HN 0.491 8.608 8.230 -0.187 0.000 0.411 126 T N 0.948 115.460 114.554 -0.070 0.000 2.848 126 T HA 0.775 5.303 4.350 -0.030 -0.196 0.285 126 T C -0.841 173.918 174.700 0.099 0.000 0.995 126 T CA -2.340 59.755 62.100 -0.009 0.000 0.970 126 T CB 2.727 71.602 68.868 0.011 0.000 0.976 126 T HN 0.442 8.659 8.240 -0.039 0.000 0.441 127 G N 1.579 110.500 108.800 0.201 0.000 2.448 127 G HA2 0.917 5.432 3.960 0.591 0.000 0.324 127 G HA3 0.917 5.330 3.960 0.755 0.000 0.324 127 G C -2.100 173.059 174.900 0.432 0.000 1.203 127 G CA -1.466 43.953 45.100 0.531 0.000 0.954 127 G HN 0.512 8.898 8.290 0.159 0.000 0.480 128 T N -2.388 112.373 114.554 0.345 0.000 2.843 128 T HA 0.560 5.141 4.350 0.227 -0.095 0.302 128 T C -1.652 173.014 174.700 -0.057 0.000 1.232 128 T CA -2.082 60.116 62.100 0.165 0.000 1.009 128 T CB 3.002 71.916 68.868 0.077 0.000 1.254 128 T HN 0.169 8.584 8.240 0.292 0.000 0.504 129 D N -1.959 118.433 120.400 -0.013 0.000 3.068 129 D HA -0.335 4.289 4.640 -0.026 0.000 0.218 129 D C -1.289 174.898 176.300 -0.188 0.000 1.145 129 D CA 1.426 55.368 54.000 -0.096 0.000 0.896 129 D CB -0.608 40.114 40.800 -0.130 0.000 1.105 129 D HN 0.386 8.791 8.370 0.058 0.000 0.423 130 F N -2.141 117.839 119.950 0.051 0.000 2.384 130 F HA 0.153 4.886 4.527 0.013 -0.198 0.338 130 F C 0.968 176.777 175.800 0.016 0.000 1.103 130 F CA 0.704 58.716 58.000 0.019 0.000 1.157 130 F CB 1.301 40.297 39.000 -0.007 0.000 1.167 130 F HN -0.755 7.918 8.300 0.225 -0.238 0.529 131 K N 2.530 123.040 120.400 0.183 0.000 2.249 131 K HA 0.065 4.437 4.320 0.088 0.000 0.280 131 K C 1.113 177.771 176.600 0.097 0.000 1.033 131 K CA -0.465 55.886 56.287 0.107 0.000 0.946 131 K CB 0.842 33.385 32.500 0.072 0.000 1.005 131 K HN 0.084 8.756 8.250 0.192 -0.307 0.469 132 E N 2.029 122.270 120.200 0.069 0.000 2.204 132 E HA -0.322 4.062 4.350 0.058 0.000 0.194 132 E C -0.454 176.158 176.600 0.021 0.000 0.989 132 E CA 2.446 58.876 56.400 0.050 0.000 0.824 132 E CB -0.006 29.723 29.700 0.047 0.000 0.756 132 E HN 0.545 8.942 8.360 0.063 0.000 0.477 133 D N -6.853 113.561 120.400 0.022 0.000 2.670 133 D HA 0.035 4.673 4.640 -0.004 0.000 0.255 133 D C -0.579 175.728 176.300 0.012 0.000 1.286 133 D CA -1.661 52.344 54.000 0.008 0.000 0.830 133 D CB -1.459 39.346 40.800 0.008 0.000 1.065 133 D HN -0.419 7.959 8.370 0.030 0.010 0.486 134 G N -0.425 108.389 108.800 0.022 0.000 2.535 134 G HA2 0.053 4.031 3.960 0.030 0.000 0.282 134 G HA3 0.053 4.222 3.960 0.052 -0.179 0.282 134 G C 0.052 174.949 174.900 -0.006 0.000 1.350 134 G CA -1.297 43.820 45.100 0.028 0.000 1.039 134 G HN -0.573 7.628 8.290 0.032 0.108 0.509 135 N N -0.445 118.251 118.700 -0.006 0.000 2.309 135 N HA -0.242 4.481 4.740 -0.028 0.000 0.182 135 N C 1.952 177.393 175.510 -0.114 0.000 1.018 135 N CA 3.103 56.131 53.050 -0.037 0.000 0.876 135 N CB 0.150 38.634 38.487 -0.005 0.000 0.972 135 N HN 0.179 8.569 8.380 0.018 0.000 0.434 136 I N -0.050 120.416 120.570 -0.173 0.000 2.260 136 I HA -0.265 3.689 4.170 -0.360 0.000 0.237 136 I C 1.793 177.725 176.117 -0.307 0.000 1.075 136 I CA 3.471 64.564 61.300 -0.345 0.000 1.376 136 I CB 0.176 37.801 38.000 -0.625 0.000 1.107 136 I HN -0.690 7.420 8.210 -0.118 0.028 0.420 137 L N -2.186 118.890 121.223 -0.245 0.000 2.291 137 L HA -0.091 4.076 4.340 -0.288 0.000 0.214 137 L C 1.779 178.561 176.870 -0.147 0.000 1.120 137 L CA 1.643 56.357 54.840 -0.211 0.000 0.799 137 L CB -0.209 41.780 42.059 -0.117 0.000 0.925 137 L HN -0.020 8.098 8.230 -0.187 0.000 0.446 138 G N -4.144 104.595 108.800 -0.102 0.000 2.985 138 G HA2 -0.059 3.861 3.960 -0.065 0.000 0.209 138 G HA3 -0.059 3.977 3.960 -0.048 -0.105 0.209 138 G C -0.479 174.375 174.900 -0.076 0.000 1.165 138 G CA -0.591 44.467 45.100 -0.070 0.000 0.776 138 G HN -0.341 7.870 8.290 -0.094 0.023 0.541 139 N N -1.544 117.091 118.700 -0.107 0.000 2.727 139 N HA -0.396 4.277 4.740 -0.111 0.000 0.251 139 N C -0.410 175.073 175.510 -0.045 0.000 1.040 139 N CA 0.896 53.892 53.050 -0.091 0.000 0.712 139 N CB -1.497 36.937 38.487 -0.089 0.000 0.912 139 N HN -0.530 7.601 8.380 -0.138 0.166 0.545 140 K N -5.231 115.147 120.400 -0.038 0.000 2.414 140 K HA 0.151 4.608 4.320 0.002 -0.136 0.204 140 K C -1.181 175.428 176.600 0.015 0.000 1.026 140 K CA -0.772 55.512 56.287 -0.005 0.000 1.108 140 K CB 0.711 33.210 32.500 -0.002 0.000 0.855 140 K HN -0.183 8.035 8.250 -0.054 0.000 0.517 141 M N -0.460 119.146 119.600 0.011 0.000 2.216 141 M HA 0.018 4.531 4.480 0.055 0.000 0.356 141 M C -0.065 176.294 176.300 0.098 0.000 1.205 141 M CA 0.386 55.713 55.300 0.044 0.000 1.122 141 M CB 1.120 33.719 32.600 -0.001 0.000 1.571 141 M HN -0.422 7.861 8.290 -0.012 0.000 0.464 142 E N 1.719 121.990 120.200 0.119 0.000 2.398 142 E HA -0.147 4.293 4.350 0.150 0.000 0.263 142 E C -0.023 176.711 176.600 0.223 0.000 1.046 142 E CA -0.309 56.184 56.400 0.154 0.000 0.908 142 E CB 1.041 30.817 29.700 0.127 0.000 0.963 142 E HN 0.011 8.438 8.360 0.111 0.000 0.431 143 Y N 5.335 125.703 120.300 0.113 0.000 2.636 143 Y HA -0.231 4.423 4.550 0.173 0.000 0.334 143 Y C -1.971 174.030 175.900 0.169 0.000 1.286 143 Y CA 0.444 58.630 58.100 0.144 0.000 1.688 143 Y CB -1.742 36.782 38.460 0.107 0.000 1.662 143 Y HN 0.368 8.846 8.280 0.330 0.000 0.465 144 N N 2.555 121.274 118.700 0.032 0.000 3.179 144 N HA 0.046 4.783 4.740 -0.005 0.000 0.250 144 N C -2.726 172.924 175.510 0.232 0.000 1.507 144 N CA -0.741 52.352 53.050 0.072 0.000 0.883 144 N CB 1.551 40.098 38.487 0.101 0.000 1.435 144 N HN -0.718 7.694 8.380 0.105 0.031 0.532 145 Y N -2.447 117.900 120.300 0.078 0.000 2.597 145 Y HA 0.158 4.821 4.550 0.188 0.000 0.340 145 Y C -1.749 174.212 175.900 0.102 0.000 1.097 145 Y CA -0.106 58.083 58.100 0.148 0.000 1.037 145 Y CB 3.313 41.895 38.460 0.204 0.000 1.305 145 Y HN 0.147 8.567 8.280 0.234 0.000 0.463 146 N N 1.541 120.222 118.700 -0.033 0.000 2.619 146 N HA 0.276 4.976 4.740 -0.067 0.000 0.294 146 N C -1.196 174.174 175.510 -0.234 0.000 1.279 146 N CA -0.897 52.068 53.050 -0.142 0.000 0.867 146 N CB 2.689 41.002 38.487 -0.290 0.000 1.329 146 N HN 0.187 8.384 8.380 -0.304 0.000 0.557 147 A N -0.838 121.754 122.820 -0.380 0.000 2.327 147 A HA 0.278 4.683 4.320 -0.114 -0.153 0.283 147 A C -1.557 175.633 177.584 -0.657 0.000 1.127 147 A CA -0.244 51.609 52.037 -0.306 0.000 0.810 147 A CB 1.267 20.175 19.000 -0.153 0.000 1.066 147 A HN 0.218 8.168 8.150 -0.334 0.000 0.492 148 H N 0.439 119.512 119.070 0.006 0.000 2.980 148 H HA 0.254 4.794 4.556 -0.027 0.000 0.367 148 H C -1.523 173.754 175.328 -0.086 0.000 1.206 148 H CA -0.852 55.174 56.048 -0.037 0.000 1.126 148 H CB 4.749 34.486 29.762 -0.042 0.000 1.838 148 H HN 0.336 8.619 8.280 0.004 0.000 0.552 149 N N 1.400 120.100 118.700 -0.001 0.000 2.419 149 N HA 0.423 5.283 4.740 -0.096 -0.178 0.277 149 N C -0.959 174.312 175.510 -0.398 0.000 1.006 149 N CA -0.589 52.329 53.050 -0.220 0.000 0.923 149 N CB 1.247 39.435 38.487 -0.499 0.000 1.140 149 N HN 0.229 8.638 8.380 0.049 0.000 0.488 150 V N 4.918 124.581 119.914 -0.419 0.000 2.333 150 V HA 0.032 3.958 4.120 -0.325 0.000 0.274 150 V C -1.361 174.558 176.094 -0.291 0.000 1.028 150 V CA -0.478 61.580 62.300 -0.403 0.000 0.851 150 V CB 0.588 32.109 31.823 -0.502 0.000 1.000 150 V HN 0.368 8.382 8.190 -0.294 0.000 0.456 151 Y N 7.955 128.319 120.300 0.107 0.000 2.313 151 Y HA 0.200 4.926 4.550 0.075 -0.131 0.332 151 Y C -0.531 175.384 175.900 0.025 0.000 1.071 151 Y CA -0.137 58.003 58.100 0.067 0.000 1.169 151 Y CB 1.424 39.915 38.460 0.052 0.000 1.192 151 Y HN 0.028 8.454 8.280 0.243 0.000 0.487 152 I N 2.080 122.677 120.570 0.045 0.000 2.545 152 I HA 0.540 4.862 4.170 0.013 -0.143 0.292 152 I C -1.487 174.614 176.117 -0.027 0.000 1.040 152 I CA -1.322 59.940 61.300 -0.063 0.000 1.068 152 I CB 3.319 41.135 38.000 -0.305 0.000 1.251 152 I HN 0.407 8.624 8.210 0.011 0.000 0.424 153 M N 3.087 122.686 119.600 -0.002 0.000 2.575 153 M HA 0.655 5.169 4.480 0.056 0.000 0.284 153 M C -1.876 174.410 176.300 -0.024 0.000 1.253 153 M CA -1.011 54.302 55.300 0.022 0.000 0.861 153 M CB 4.286 36.908 32.600 0.036 0.000 1.733 153 M HN 0.549 8.832 8.290 -0.012 0.000 0.462 154 T N 2.739 117.291 114.554 -0.004 0.000 2.901 154 T HA -0.060 4.347 4.350 -0.104 -0.118 0.301 154 T C -0.606 174.063 174.700 -0.052 0.000 1.012 154 T CA 1.845 63.918 62.100 -0.046 0.000 1.135 154 T CB 0.667 69.536 68.868 0.002 0.000 0.936 154 T HN 0.333 8.592 8.240 0.031 0.000 0.539 155 D N 7.541 127.885 120.400 -0.093 0.000 2.479 155 D HA 0.244 4.861 4.640 -0.038 0.000 0.247 155 D C -0.388 175.881 176.300 -0.050 0.000 1.119 155 D CA -2.053 51.909 54.000 -0.064 0.000 0.922 155 D CB 0.348 41.099 40.800 -0.082 0.000 1.014 155 D HN 0.195 8.361 8.370 -0.147 0.115 0.510 156 K N 7.013 127.398 120.400 -0.024 0.000 2.097 156 K HA -0.347 3.966 4.320 -0.012 0.000 0.206 156 K C 1.708 178.305 176.600 -0.005 0.000 1.049 156 K CA 2.574 58.855 56.287 -0.010 0.000 0.933 156 K CB -0.202 32.300 32.500 0.002 0.000 0.717 156 K HN 0.469 8.709 8.250 -0.016 0.000 0.442 157 A N -1.007 121.810 122.820 -0.005 0.000 1.972 157 A HA -0.089 4.234 4.320 0.005 0.000 0.219 157 A C 1.468 179.054 177.584 0.003 0.000 1.169 157 A CA 2.568 54.606 52.037 0.002 0.000 0.635 157 A CB -0.660 18.342 19.000 0.002 0.000 0.810 157 A HN 0.193 8.339 8.150 -0.006 0.000 0.446 158 K N -4.610 115.786 120.400 -0.006 0.000 2.387 158 K HA 0.043 4.371 4.320 0.012 0.000 0.198 158 K C -0.685 175.919 176.600 0.007 0.000 1.022 158 K CA -0.855 55.432 56.287 -0.000 0.000 1.128 158 K CB 0.243 32.736 32.500 -0.011 0.000 0.853 158 K HN -0.594 7.631 8.250 -0.017 0.015 0.523 159 N N -0.923 117.780 118.700 0.005 0.000 2.727 159 N HA -0.331 4.424 4.740 0.025 0.000 0.249 159 N C -0.952 174.574 175.510 0.028 0.000 1.048 159 N CA 0.958 54.027 53.050 0.032 0.000 0.714 159 N CB -1.134 37.392 38.487 0.065 0.000 0.959 159 N HN -0.324 7.877 8.380 -0.000 0.179 0.544 160 G N -5.294 103.434 108.800 -0.120 0.000 2.976 160 G HA2 0.683 4.284 3.960 -0.598 0.000 0.276 160 G HA3 0.683 4.594 3.960 -0.370 -0.173 0.276 160 G C -2.766 171.795 174.900 -0.566 0.000 1.207 160 G CA -0.341 44.501 45.100 -0.431 0.000 0.803 160 G HN -0.561 7.662 8.290 -0.114 -0.001 0.572 161 I N -5.971 114.182 120.570 -0.695 0.000 2.934 161 I HA 0.909 5.068 4.170 -0.335 -0.190 0.306 161 I C -2.265 173.703 176.117 -0.249 0.000 1.110 161 I CA -2.304 58.714 61.300 -0.470 0.000 1.019 161 I CB 4.493 42.121 38.000 -0.621 0.000 1.227 161 I HN -0.053 7.705 8.210 -0.753 0.000 0.434 162 K N 0.180 120.508 120.400 -0.121 0.000 2.259 162 K HA 0.751 5.207 4.320 -0.012 -0.142 0.252 162 K C -1.282 175.336 176.600 0.030 0.000 0.936 162 K CA -2.023 54.251 56.287 -0.021 0.000 0.810 162 K CB 2.857 35.364 32.500 0.012 0.000 1.143 162 K HN 0.402 8.587 8.250 -0.109 0.000 0.427 163 V N 2.020 121.993 119.914 0.098 0.000 2.709 163 V HA 0.894 5.334 4.120 0.169 -0.219 0.308 163 V C -1.927 174.289 176.094 0.204 0.000 1.062 163 V CA -2.076 60.334 62.300 0.182 0.000 0.901 163 V CB 3.771 35.745 31.823 0.253 0.000 1.003 163 V HN 0.445 8.699 8.190 0.107 0.000 0.425 164 N N 2.792 121.647 118.700 0.258 0.000 2.264 164 N HA 0.799 5.666 4.740 -0.066 -0.167 0.288 164 N C -1.604 174.112 175.510 0.343 0.000 1.094 164 N CA -0.915 52.202 53.050 0.111 0.000 0.817 164 N CB 3.665 42.152 38.487 -0.000 0.000 1.604 164 N HN -0.012 8.558 8.380 0.316 0.000 0.473 165 F N -3.162 116.773 119.950 -0.026 0.000 2.858 165 F HA 0.423 5.015 4.527 0.108 0.000 0.319 165 F C -2.759 172.992 175.800 -0.082 0.000 1.166 165 F CA -0.739 57.262 58.000 0.001 0.000 0.899 165 F CB 2.042 41.010 39.000 -0.052 0.000 1.332 165 F HN -0.096 7.944 8.300 -0.434 0.000 0.461 166 K N -0.869 119.588 120.400 0.095 0.000 2.397 166 K HA 0.539 4.953 4.320 -0.115 -0.163 0.253 166 K C -1.357 175.204 176.600 -0.065 0.000 0.932 166 K CA -1.413 54.852 56.287 -0.037 0.000 0.795 166 K CB 3.476 35.972 32.500 -0.006 0.000 1.159 166 K HN 0.143 8.528 8.250 0.226 0.000 0.424 167 I N 3.254 123.684 120.570 -0.234 0.000 2.440 167 I HA 0.031 3.546 4.170 -1.091 0.000 0.294 167 I C -0.456 175.472 176.117 -0.315 0.000 0.995 167 I CA -2.533 58.416 61.300 -0.585 0.000 1.306 167 I CB 1.164 38.797 38.000 -0.613 0.000 1.407 167 I HN 0.243 8.353 8.210 -0.166 0.000 0.501 168 R N 5.883 126.336 120.500 -0.079 0.000 2.215 168 R HA 0.186 4.504 4.340 -0.036 0.000 0.336 168 R C -1.046 175.157 176.300 -0.162 0.000 0.996 168 R CA -1.101 54.978 56.100 -0.035 0.000 0.847 168 R CB 0.824 31.163 30.300 0.065 0.000 1.127 168 R HN -0.001 8.483 8.270 0.357 0.000 0.465 169 H N 5.607 124.700 119.070 0.038 0.000 2.519 169 H HA 0.253 4.792 4.556 -0.028 0.000 0.316 169 H C -0.832 174.523 175.328 0.045 0.000 1.065 169 H CA -1.141 54.926 56.048 0.031 0.000 1.264 169 H CB 2.067 31.894 29.762 0.108 0.000 1.413 169 H HN 0.334 8.663 8.280 0.082 0.000 0.465 170 N N 5.172 123.961 118.700 0.149 0.000 2.497 170 N HA 0.063 4.857 4.740 0.090 0.000 0.268 170 N C -0.853 174.725 175.510 0.113 0.000 1.171 170 N CA 0.708 53.822 53.050 0.106 0.000 0.948 170 N CB 0.667 39.202 38.487 0.079 0.000 1.069 170 N HN 0.516 8.976 8.380 0.133 0.000 0.460 171 I N 1.713 122.337 120.570 0.089 0.000 2.607 171 I HA 0.315 4.633 4.170 0.077 -0.101 0.305 171 I C 1.595 177.748 176.117 0.060 0.000 0.995 171 I CA -3.393 57.952 61.300 0.074 0.000 1.148 171 I CB 1.150 39.191 38.000 0.068 0.000 1.323 171 I HN 0.229 8.487 8.210 0.080 0.000 0.461 172 E N 5.741 125.972 120.200 0.052 0.000 2.219 172 E HA -0.344 4.037 4.350 0.051 0.000 0.198 172 E C -0.237 176.386 176.600 0.037 0.000 0.998 172 E CA 2.737 59.165 56.400 0.045 0.000 0.818 172 E CB -0.118 29.604 29.700 0.038 0.000 0.741 172 E HN 0.322 8.711 8.360 0.049 0.000 0.477 173 D N -3.007 117.414 120.400 0.035 0.000 2.336 173 D HA -0.102 4.554 4.640 0.027 0.000 0.229 173 D C 0.931 177.249 176.300 0.030 0.000 1.061 173 D CA -0.763 53.255 54.000 0.030 0.000 0.875 173 D CB -1.183 39.633 40.800 0.027 0.000 0.904 173 D HN -0.477 7.894 8.370 0.036 0.020 0.525 174 G N -0.528 108.294 108.800 0.035 0.000 2.179 174 G HA2 -0.407 3.574 3.960 0.035 0.000 0.260 174 G HA3 -0.407 3.570 3.960 0.028 0.000 0.260 174 G C 0.131 175.052 174.900 0.034 0.000 0.977 174 G CA 0.070 45.190 45.100 0.033 0.000 0.641 174 G HN -0.059 8.186 8.290 0.040 0.069 0.533 175 S N 2.014 117.737 115.700 0.039 0.000 2.617 175 S HA 0.097 4.589 4.470 0.037 0.000 0.259 175 S C -0.747 173.886 174.600 0.055 0.000 1.301 175 S CA 0.307 58.532 58.200 0.042 0.000 0.984 175 S CB 1.571 64.796 63.200 0.043 0.000 0.954 175 S HN -0.345 8.219 8.310 0.039 -0.231 0.572 176 V N 0.234 120.183 119.914 0.058 0.000 2.531 176 V HA 0.336 4.674 4.120 0.085 -0.167 0.301 176 V C -1.026 175.122 176.094 0.091 0.000 1.034 176 V CA -1.001 61.342 62.300 0.072 0.000 0.865 176 V CB 2.636 34.490 31.823 0.051 0.000 0.995 176 V HN -0.089 8.133 8.190 0.052 0.000 0.424 177 Q N 7.373 127.255 119.800 0.136 0.000 2.307 177 Q HA 0.328 4.747 4.340 0.131 0.000 0.262 177 Q C -1.085 175.025 176.000 0.182 0.000 0.961 177 Q CA -1.559 54.343 55.803 0.166 0.000 0.882 177 Q CB 3.259 32.124 28.738 0.212 0.000 1.264 177 Q HN 0.217 8.584 8.270 0.163 0.000 0.446 178 L N 6.534 127.833 121.223 0.126 0.000 2.375 178 L HA 0.661 5.227 4.340 0.043 -0.200 0.271 178 L C -1.443 175.473 176.870 0.076 0.000 1.107 178 L CA -0.996 53.888 54.840 0.073 0.000 0.806 178 L CB 1.603 43.685 42.059 0.038 0.000 1.146 178 L HN 0.126 8.715 8.230 0.110 -0.293 0.447 179 A N 1.556 124.369 122.820 -0.012 0.000 2.323 179 A HA 0.654 5.019 4.320 -0.274 -0.209 0.305 179 A C -1.599 175.921 177.584 -0.107 0.000 1.275 179 A CA -2.250 49.673 52.037 -0.189 0.000 0.804 179 A CB 2.344 21.174 19.000 -0.284 0.000 1.152 179 A HN 0.634 8.757 8.150 -0.045 0.000 0.487 180 D N 7.288 127.619 120.400 -0.115 0.000 2.343 180 D HA 0.135 4.685 4.640 -0.150 0.000 0.255 180 D C -0.815 175.328 176.300 -0.263 0.000 1.187 180 D CA 0.260 54.187 54.000 -0.122 0.000 0.875 180 D CB 0.639 41.447 40.800 0.012 0.000 1.136 180 D HN -0.085 8.234 8.370 -0.084 0.000 0.469 181 H N 4.945 123.613 119.070 -0.670 0.000 2.457 181 H HA 0.493 4.918 4.556 -0.453 -0.141 0.335 181 H C -0.417 174.426 175.328 -0.808 0.000 1.115 181 H CA -0.757 54.842 56.048 -0.749 0.000 1.219 181 H CB 2.295 31.213 29.762 -1.406 0.000 1.471 181 H HN 0.410 8.434 8.280 -0.426 0.000 0.491 182 Y N 2.083 122.312 120.300 -0.118 0.000 2.361 182 Y HA 0.320 4.864 4.550 -0.010 0.000 0.337 182 Y C -1.905 173.999 175.900 0.007 0.000 0.965 182 Y CA -1.117 56.967 58.100 -0.026 0.000 1.091 182 Y CB 2.873 41.343 38.460 0.017 0.000 1.182 182 Y HN 0.503 8.784 8.280 0.002 0.000 0.450 183 Q N 3.111 123.012 119.800 0.169 0.000 2.345 183 Q HA 0.952 5.594 4.340 0.161 -0.205 0.275 183 Q C -2.277 173.802 176.000 0.132 0.000 1.063 183 Q CA -1.884 54.020 55.803 0.168 0.000 0.819 183 Q CB 4.914 33.794 28.738 0.237 0.000 1.356 183 Q HN 0.475 8.843 8.270 0.163 0.000 0.418 184 Q N 2.696 122.561 119.800 0.108 0.000 2.359 184 Q HA 0.724 5.219 4.340 0.013 -0.147 0.274 184 Q C -2.123 173.903 176.000 0.044 0.000 1.074 184 Q CA -1.869 53.961 55.803 0.046 0.000 0.810 184 Q CB 4.462 33.221 28.738 0.036 0.000 1.342 184 Q HN 0.652 8.995 8.270 0.121 0.000 0.427 185 N N 3.122 121.783 118.700 -0.065 0.000 2.258 185 N HA 1.084 6.144 4.740 0.107 -0.256 0.299 185 N C -0.902 174.559 175.510 -0.082 0.000 1.047 185 N CA -0.638 52.388 53.050 -0.040 0.000 0.814 185 N CB 4.170 42.536 38.487 -0.201 0.000 1.413 185 N HN 0.207 8.492 8.380 -0.159 0.000 0.478 186 T N -1.771 112.869 114.554 0.144 0.000 2.916 186 T HA 0.635 5.057 4.350 0.119 0.000 0.298 186 T C -2.585 172.317 174.700 0.337 0.000 1.031 186 T CA -3.647 58.559 62.100 0.177 0.000 0.993 186 T CB 1.689 70.623 68.868 0.110 0.000 1.045 186 T HN 0.395 8.774 8.240 0.232 0.000 0.454 187 P HA 0.043 4.796 4.420 0.346 -0.125 0.271 187 P C -0.956 176.457 177.300 0.189 0.000 1.218 187 P CA -0.447 62.829 63.100 0.293 0.000 0.780 187 P CB 0.765 32.590 31.700 0.209 0.000 0.901 188 I N 0.047 120.711 120.570 0.156 0.000 2.480 188 I HA -0.173 4.059 4.170 0.104 0.000 0.251 188 I C 1.197 177.360 176.117 0.075 0.000 1.124 188 I CA 1.042 62.405 61.300 0.104 0.000 1.444 188 I CB 0.286 38.335 38.000 0.082 0.000 1.098 188 I HN 0.154 8.462 8.210 0.162 0.000 0.428 189 G N -1.065 107.776 108.800 0.068 0.000 2.557 189 G HA2 -0.105 3.880 3.960 0.041 0.000 0.292 189 G HA3 -0.105 4.109 3.960 0.038 -0.231 0.292 189 G C -1.164 173.764 174.900 0.047 0.000 1.237 189 G CA -0.364 44.764 45.100 0.047 0.000 0.978 189 G HN -0.284 8.050 8.290 0.073 0.000 0.498 190 D N -2.332 118.088 120.400 0.033 0.000 2.431 190 D HA 0.066 4.729 4.640 0.039 0.000 0.213 190 D C 1.099 177.412 176.300 0.022 0.000 1.130 190 D CA -0.629 53.389 54.000 0.031 0.000 0.834 190 D CB -0.137 40.678 40.800 0.026 0.000 0.985 190 D HN 0.098 8.484 8.370 0.026 0.000 0.504 191 G N 1.125 109.934 108.800 0.015 0.000 2.651 191 G HA2 0.054 4.016 3.960 0.003 0.000 0.260 191 G HA3 0.054 4.013 3.960 -0.003 0.000 0.260 191 G C -1.722 173.180 174.900 0.002 0.000 1.216 191 G CA -1.309 43.793 45.100 0.004 0.000 0.913 191 G HN -0.243 8.056 8.290 0.015 0.000 0.535 192 P HA 0.088 4.509 4.420 0.002 0.000 0.271 192 P C -1.030 176.255 177.300 -0.025 0.000 1.216 192 P CA -0.005 63.090 63.100 -0.010 0.000 0.776 192 P CB 0.751 32.441 31.700 -0.017 0.000 0.881 193 V N -4.857 115.050 119.914 -0.011 0.000 3.126 193 V HA 0.355 4.415 4.120 -0.101 0.000 0.314 193 V C -1.290 174.800 176.094 -0.007 0.000 1.138 193 V CA -3.363 58.911 62.300 -0.043 0.000 1.034 193 V CB 2.910 34.724 31.823 -0.015 0.000 1.075 193 V HN -0.388 7.810 8.190 0.013 0.000 0.442 194 L N 0.840 122.044 121.223 -0.031 0.000 2.265 194 L HA 0.237 4.557 4.340 -0.034 0.000 0.288 194 L C -0.974 175.951 176.870 0.093 0.000 1.058 194 L CA -0.819 54.009 54.840 -0.020 0.000 0.809 194 L CB 0.589 42.583 42.059 -0.109 0.000 1.179 194 L HN -0.222 7.952 8.230 -0.095 0.000 0.429 195 L N 4.687 125.948 121.223 0.064 0.000 2.265 195 L HA 0.361 4.761 4.340 0.099 0.000 0.289 195 L C -2.103 174.824 176.870 0.095 0.000 1.033 195 L CA -2.724 52.164 54.840 0.079 0.000 0.814 195 L CB 0.095 42.183 42.059 0.048 0.000 1.203 195 L HN 0.266 8.512 8.230 0.027 0.000 0.423 196 P HA 0.215 4.910 4.420 0.457 0.000 0.281 196 P C -0.732 176.760 177.300 0.319 0.000 1.249 196 P CA -1.541 61.764 63.100 0.341 0.000 0.810 196 P CB 0.997 32.946 31.700 0.414 0.000 1.008 197 D N 2.351 122.983 120.400 0.387 0.000 2.400 197 D HA -0.178 4.556 4.640 0.156 0.000 0.238 197 D C -0.572 175.853 176.300 0.208 0.000 1.157 197 D CA 0.148 54.245 54.000 0.162 0.000 0.889 197 D CB 0.261 41.053 40.800 -0.014 0.000 1.199 197 D HN -0.239 8.541 8.370 0.684 0.000 0.436 198 N N 0.756 119.550 118.700 0.157 0.000 2.294 198 N HA -0.130 4.931 4.740 0.159 -0.226 0.263 198 N C -0.401 175.261 175.510 0.253 0.000 1.281 198 N CA 1.405 54.558 53.050 0.172 0.000 0.846 198 N CB -0.050 38.508 38.487 0.119 0.000 1.061 198 N HN 0.299 8.751 8.380 0.119 0.000 0.478 199 H N -0.296 118.860 119.070 0.143 0.000 2.950 199 H HA 0.353 5.157 4.556 0.194 -0.131 0.272 199 H C -2.840 172.640 175.328 0.254 0.000 1.495 199 H CA -0.857 55.283 56.048 0.154 0.000 1.183 199 H CB 2.168 31.939 29.762 0.017 0.000 1.867 199 H HN 0.036 8.352 8.280 0.059 0.000 0.597 200 Y N -5.997 114.291 120.300 -0.019 0.000 2.615 200 Y HA 0.818 5.327 4.550 -0.331 -0.157 0.341 200 Y C -2.790 173.018 175.900 -0.155 0.000 1.089 200 Y CA -2.449 55.511 58.100 -0.234 0.000 1.049 200 Y CB 3.087 41.283 38.460 -0.440 0.000 1.296 200 Y HN -0.023 8.297 8.280 0.066 0.000 0.470 201 L N -0.335 120.782 121.223 -0.176 0.000 2.287 201 L HA 0.314 4.594 4.340 -0.307 -0.124 0.287 201 L C -0.388 176.412 176.870 -0.117 0.000 1.022 201 L CA -1.120 53.590 54.840 -0.218 0.000 0.814 201 L CB 1.482 43.442 42.059 -0.164 0.000 1.217 201 L HN 0.200 8.348 8.230 -0.136 0.000 0.420 202 S N 4.398 120.012 115.700 -0.143 0.000 2.448 202 S HA 0.291 4.821 4.470 0.101 0.000 0.279 202 S C -0.292 174.303 174.600 -0.009 0.000 1.195 202 S CA -0.630 57.575 58.200 0.008 0.000 1.051 202 S CB 0.328 63.535 63.200 0.012 0.000 0.948 202 S HN 0.455 8.610 8.310 -0.259 0.000 0.493 203 T N 5.579 120.142 114.554 0.014 0.000 2.856 203 T HA 0.775 5.312 4.350 0.054 -0.154 0.283 203 T C -1.124 173.640 174.700 0.107 0.000 1.008 203 T CA -2.208 59.923 62.100 0.051 0.000 0.997 203 T CB 2.822 71.705 68.868 0.025 0.000 0.992 203 T HN 0.653 8.904 8.240 0.019 0.000 0.454 204 Q N 4.342 124.239 119.800 0.161 0.000 2.379 204 Q HA 0.433 4.865 4.340 0.153 0.000 0.278 204 Q C -2.019 174.142 176.000 0.269 0.000 1.068 204 Q CA -0.621 55.290 55.803 0.179 0.000 0.816 204 Q CB 5.120 33.922 28.738 0.107 0.000 1.387 204 Q HN 0.241 8.620 8.270 0.181 0.000 0.413 205 S N 1.104 116.962 115.700 0.263 0.000 2.638 205 S HA 1.020 5.745 4.470 0.146 -0.168 0.274 205 S C -1.669 173.045 174.600 0.189 0.000 1.157 205 S CA -1.198 57.116 58.200 0.190 0.000 0.826 205 S CB 3.838 67.137 63.200 0.166 0.000 1.139 205 S HN 0.186 8.650 8.310 0.258 0.000 0.474 206 A N 0.265 123.155 122.820 0.116 0.000 2.488 206 A HA 0.489 4.900 4.320 0.151 0.000 0.298 206 A C -2.526 175.158 177.584 0.167 0.000 1.044 206 A CA -0.616 51.508 52.037 0.145 0.000 0.693 206 A CB 2.970 22.032 19.000 0.103 0.000 1.272 206 A HN 0.502 8.649 8.150 -0.005 0.000 0.402 207 L N 1.316 122.599 121.223 0.101 0.000 2.317 207 L HA 0.924 5.500 4.340 0.138 -0.153 0.281 207 L C -0.303 176.638 176.870 0.118 0.000 1.024 207 L CA -1.157 53.685 54.840 0.004 0.000 0.810 207 L CB 1.653 43.411 42.059 -0.501 0.000 1.240 207 L HN 0.325 8.592 8.230 0.063 0.000 0.427 208 S N 1.360 117.236 115.700 0.294 0.000 2.720 208 S HA 0.243 4.938 4.470 0.375 0.000 0.287 208 S C -2.007 172.782 174.600 0.315 0.000 1.168 208 S CA -1.364 57.050 58.200 0.357 0.000 0.832 208 S CB 1.828 65.231 63.200 0.339 0.000 1.166 208 S HN 0.685 9.160 8.310 0.276 0.000 0.493 209 K N 0.210 120.740 120.400 0.216 0.000 2.435 209 K HA 0.271 4.666 4.320 0.125 0.000 0.251 209 K C -1.590 175.172 176.600 0.270 0.000 0.954 209 K CA -1.919 54.470 56.287 0.171 0.000 0.820 209 K CB 2.375 34.880 32.500 0.008 0.000 1.292 209 K HN -0.002 8.374 8.250 0.209 0.000 0.436 210 D N 2.589 123.241 120.400 0.420 0.000 2.359 210 D HA 0.437 5.150 4.640 0.122 0.000 0.230 210 D C -0.236 176.129 176.300 0.108 0.000 1.118 210 D CA -3.297 50.792 54.000 0.149 0.000 0.844 210 D CB 1.358 42.153 40.800 -0.009 0.000 1.059 210 D HN 0.021 8.918 8.370 0.877 0.000 0.493 211 P HA -0.016 4.450 4.420 0.078 0.000 0.234 211 P C -0.450 176.866 177.300 0.026 0.000 1.167 211 P CA 0.883 64.018 63.100 0.058 0.000 0.763 211 P CB 0.290 32.016 31.700 0.043 0.000 0.835 212 N N -2.551 116.148 118.700 -0.002 0.000 2.280 212 N HA 0.105 4.838 4.740 -0.012 0.000 0.192 212 N C -0.899 174.573 175.510 -0.063 0.000 1.109 212 N CA 0.016 53.051 53.050 -0.025 0.000 0.855 212 N CB 0.747 39.219 38.487 -0.025 0.000 0.974 212 N HN -0.271 8.374 8.380 -0.005 -0.268 0.482 213 E N 0.875 121.001 120.200 -0.123 0.000 2.146 213 E HA 0.165 4.407 4.350 -0.180 0.000 0.282 213 E C -0.436 176.091 176.600 -0.121 0.000 0.989 213 E CA -0.832 55.423 56.400 -0.240 0.000 0.799 213 E CB 0.821 30.113 29.700 -0.680 0.000 1.088 213 E HN -0.644 7.495 8.360 -0.110 0.155 0.397 214 K N 5.107 125.475 120.400 -0.055 0.000 2.356 214 K HA -0.001 4.341 4.320 0.038 0.000 0.195 214 K C 0.781 177.418 176.600 0.062 0.000 1.037 214 K CA 0.401 56.699 56.287 0.018 0.000 1.014 214 K CB 0.277 32.783 32.500 0.010 0.000 0.815 214 K HN 0.327 8.539 8.250 -0.064 0.000 0.507 215 R N -0.546 119.985 120.500 0.052 0.000 2.615 215 R HA -0.047 4.357 4.340 0.107 0.000 0.270 215 R C -0.710 175.748 176.300 0.263 0.000 1.081 215 R CA -0.262 55.909 56.100 0.119 0.000 1.154 215 R CB 0.632 30.986 30.300 0.089 0.000 1.063 215 R HN -0.617 7.950 8.270 -0.009 -0.302 0.519 216 D N 0.664 121.222 120.400 0.264 0.000 2.401 216 D HA -0.092 4.740 4.640 0.320 0.000 0.254 216 D C -0.923 175.690 176.300 0.523 0.000 1.192 216 D CA 0.879 55.096 54.000 0.362 0.000 0.885 216 D CB 0.454 41.434 40.800 0.301 0.000 1.147 216 D HN 0.226 8.721 8.370 0.209 0.000 0.478 217 H N 0.445 119.633 119.070 0.196 0.000 2.990 217 H HA 0.627 5.275 4.556 -0.059 -0.128 0.336 217 H C -3.116 171.777 175.328 -0.726 0.000 1.306 217 H CA -1.778 54.184 56.048 -0.144 0.000 1.118 217 H CB 2.725 32.447 29.762 -0.067 0.000 1.856 217 H HN -0.261 8.055 8.280 0.060 0.000 0.538 218 M N -0.299 118.826 119.600 -0.792 0.000 2.271 218 M HA 0.428 4.586 4.480 -0.536 0.000 0.285 218 M C -2.399 173.848 176.300 -0.090 0.000 1.059 218 M CA -0.888 54.042 55.300 -0.617 0.000 0.940 218 M CB 3.667 35.709 32.600 -0.931 0.000 1.636 218 M HN 0.129 8.147 8.290 -0.454 0.000 0.460 219 I N 6.539 127.131 120.570 0.037 0.000 2.325 219 I HA 0.342 4.593 4.170 -0.074 -0.125 0.291 219 I C -1.764 174.377 176.117 0.041 0.000 1.019 219 I CA -2.179 59.130 61.300 0.015 0.000 1.302 219 I CB -0.508 37.551 38.000 0.097 0.000 1.401 219 I HN 0.374 8.619 8.210 0.058 0.000 0.485 220 Y N 9.420 129.545 120.300 -0.292 0.000 2.350 220 Y HA 0.431 5.106 4.550 -0.019 -0.136 0.338 220 Y C -2.536 173.100 175.900 -0.440 0.000 0.961 220 Y CA -2.438 55.562 58.100 -0.167 0.000 1.100 220 Y CB 3.849 42.362 38.460 0.089 0.000 1.179 220 Y HN 0.527 8.667 8.280 -0.234 0.000 0.454 221 F N 6.308 125.822 119.950 -0.727 0.000 2.507 221 F HA 0.670 5.005 4.527 -0.582 -0.156 0.325 221 F C -1.659 173.620 175.800 -0.869 0.000 1.116 221 F CA -1.780 55.844 58.000 -0.627 0.000 0.930 221 F CB 3.813 42.703 39.000 -0.184 0.000 1.146 221 F HN 0.366 8.414 8.300 -0.419 0.000 0.447 222 E N 1.752 121.502 120.200 -0.749 0.000 2.314 222 E HA 0.782 5.165 4.350 -0.225 -0.168 0.272 222 E C -1.803 174.345 176.600 -0.754 0.000 0.884 222 E CA -2.018 54.083 56.400 -0.498 0.000 0.753 222 E CB 4.719 34.276 29.700 -0.238 0.000 1.213 222 E HN 0.274 8.172 8.360 -0.771 0.000 0.432 223 F N 2.417 122.355 119.950 -0.019 0.000 2.539 223 F HA 0.933 5.700 4.527 0.022 -0.227 0.318 223 F C -1.450 174.352 175.800 0.004 0.000 1.135 223 F CA -1.827 56.177 58.000 0.006 0.000 0.915 223 F CB 3.792 42.792 39.000 0.001 0.000 1.176 223 F HN 0.630 9.106 8.300 0.294 0.000 0.440 224 V N 3.230 123.212 119.914 0.113 0.000 2.668 224 V HA 0.959 5.312 4.120 0.034 -0.213 0.304 224 V C -2.037 174.053 176.094 -0.008 0.000 1.071 224 V CA -2.084 60.237 62.300 0.035 0.000 0.894 224 V CB 3.049 34.871 31.823 -0.001 0.000 1.008 224 V HN 0.771 9.024 8.190 0.104 0.000 0.425 225 T N 10.150 124.660 114.554 -0.074 0.000 2.921 225 T HA 0.495 4.917 4.350 -0.148 -0.161 0.297 225 T C -1.728 172.795 174.700 -0.296 0.000 1.013 225 T CA -0.947 61.063 62.100 -0.149 0.000 0.990 225 T CB 3.377 72.192 68.868 -0.089 0.000 1.023 225 T HN -0.021 8.172 8.240 -0.079 0.000 0.447 226 A N 6.028 128.559 122.820 -0.481 0.000 2.351 226 A HA 0.574 4.747 4.320 -0.519 -0.165 0.257 226 A C -1.541 175.745 177.584 -0.496 0.000 1.087 226 A CA -0.981 50.691 52.037 -0.609 0.000 0.798 226 A CB 1.038 19.322 19.000 -1.193 0.000 1.033 226 A HN 0.537 8.363 8.150 -0.539 0.000 0.488 227 A N 1.538 124.026 122.820 -0.554 0.000 2.594 227 A HA 0.283 4.441 4.320 -0.270 0.000 0.295 227 A C -2.370 175.040 177.584 -0.289 0.000 1.071 227 A CA -0.813 50.939 52.037 -0.474 0.000 0.685 227 A CB 3.407 21.983 19.000 -0.705 0.000 1.285 227 A HN 0.340 8.149 8.150 -0.567 0.000 0.405 228 A N 1.243 124.050 122.820 -0.023 0.000 2.351 228 A HA 0.004 4.375 4.320 0.085 0.000 0.257 228 A C -0.855 176.874 177.584 0.241 0.000 1.087 228 A CA -0.254 51.846 52.037 0.104 0.000 0.798 228 A CB 0.450 19.524 19.000 0.124 0.000 1.033 228 A HN 0.275 8.442 8.150 0.030 0.000 0.488 229 I N 0.000 120.714 120.570 0.240 0.000 2.984 229 I HA 0.000 4.271 4.170 0.169 0.000 0.288 229 I CA 0.000 61.446 61.300 0.243 0.000 1.566 229 I CB 0.000 38.141 38.000 0.234 0.000 1.214 229 I HN 0.000 8.325 8.210 0.192 0.000 0.494