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 2kyh_1_A DATA FIRST_RESID 5 DATA SEQUENCE LRGLSDLGGR VRNIGDVMEH PLVELGVSYA ALLSVIVVVV EYTMQLSGEY DATA SEQUENCE LVRLYLVDLI LVIILWADYA YRAYKSGDPA GYVKKTLYEI PALVPAGLLA DATA SEQUENCE LIEGHLAGLG LFRLVRLLRF LRILLIISRG SKFLSAIADA ADKLVPR 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 5 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 5 L C 0.000 176.870 176.870 -0.000 0.000 1.165 5 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 5 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 6 R N 1.398 121.898 120.500 -0.000 0.000 1.470 6 R HA -0.186 4.154 4.340 0.001 0.000 0.398 6 R C -1.158 175.142 176.300 0.000 0.000 1.311 6 R CA 0.352 56.452 56.100 0.000 0.000 1.214 6 R CB 0.297 30.597 30.300 0.000 0.000 3.485 6 R HN 0.079 8.348 8.270 -0.000 0.000 0.483 7 G N 2.730 111.531 108.800 0.001 0.000 2.455 7 G HA2 -0.127 3.834 3.960 0.001 0.000 0.223 7 G HA3 -0.127 3.834 3.960 0.001 0.000 0.223 7 G C -1.983 172.918 174.900 0.002 0.000 1.226 7 G CA -0.712 44.388 45.100 0.001 0.000 0.948 7 G HN -0.025 8.265 8.290 0.001 0.000 0.478 8 L N -2.035 119.189 121.223 0.002 0.000 2.439 8 L HA 0.500 4.842 4.340 0.003 0.000 0.261 8 L C -0.325 176.547 176.870 0.003 0.000 1.153 8 L CA 0.130 54.972 54.840 0.002 0.000 0.808 8 L CB 0.451 42.512 42.059 0.002 0.000 1.126 8 L HN 0.070 8.300 8.230 0.001 0.000 0.460 9 S N -0.611 115.091 115.700 0.004 0.000 2.596 9 S HA 0.129 4.601 4.470 0.004 0.000 0.270 9 S C -1.762 172.842 174.600 0.007 0.000 1.155 9 S CA -0.919 57.284 58.200 0.005 0.000 0.827 9 S CB 1.971 65.175 63.200 0.007 0.000 1.130 9 S HN -0.043 8.270 8.310 0.005 0.000 0.467 10 D N 1.627 122.031 120.400 0.008 0.000 2.787 10 D HA 0.439 5.086 4.640 0.011 0.000 0.246 10 D C -1.531 174.777 176.300 0.014 0.000 1.150 10 D CA -0.087 53.919 54.000 0.010 0.000 0.864 10 D CB 1.502 42.307 40.800 0.008 0.000 1.481 10 D HN 0.109 8.483 8.370 0.006 0.000 0.509 11 L N 0.814 122.048 121.223 0.019 0.000 2.573 11 L HA 0.564 4.917 4.340 0.022 0.000 0.260 11 L C -0.805 176.082 176.870 0.029 0.000 0.997 11 L CA 0.350 55.205 54.840 0.026 0.000 0.890 11 L CB 0.503 42.584 42.059 0.036 0.000 1.179 11 L HN 0.010 8.251 8.230 0.018 0.000 0.439 12 G N 2.735 111.550 108.800 0.026 0.000 2.861 12 G HA2 -0.024 3.955 3.960 0.030 0.000 0.140 12 G HA3 -0.024 3.949 3.960 0.021 0.000 0.140 12 G C -0.010 174.906 174.900 0.026 0.000 1.440 12 G CA 0.694 45.810 45.100 0.026 0.000 0.907 12 G HN -0.216 8.088 8.290 0.023 0.000 0.686 13 G N 1.415 110.228 108.800 0.021 0.000 2.503 13 G HA2 -0.333 3.640 3.960 0.021 0.000 0.221 13 G HA3 -0.333 3.638 3.960 0.018 0.000 0.221 13 G C 1.374 176.290 174.900 0.026 0.000 1.131 13 G CA 1.639 46.752 45.100 0.021 0.000 0.756 13 G HN 0.130 8.431 8.290 0.018 0.000 0.572 14 R N 0.485 121.001 120.500 0.027 0.000 2.064 14 R HA -0.194 4.165 4.340 0.031 0.000 0.228 14 R C 2.169 178.496 176.300 0.046 0.000 1.144 14 R CA 2.991 59.110 56.100 0.032 0.000 0.932 14 R CB -0.514 29.800 30.300 0.024 0.000 0.833 14 R HN 0.078 8.346 8.270 0.023 0.015 0.429 15 V N -0.537 119.406 119.914 0.049 0.000 2.720 15 V HA -0.361 3.810 4.120 0.084 0.000 0.256 15 V C 1.319 177.449 176.094 0.061 0.000 1.082 15 V CA 2.971 65.311 62.300 0.067 0.000 1.101 15 V CB -0.758 31.108 31.823 0.072 0.000 0.693 15 V HN -0.238 7.978 8.190 0.042 0.000 0.479 16 R N -0.275 120.253 120.500 0.046 0.000 2.064 16 R HA -0.428 3.936 4.340 0.039 0.000 0.228 16 R C 2.003 178.325 176.300 0.037 0.000 1.144 16 R CA 4.084 60.207 56.100 0.038 0.000 0.932 16 R CB -0.294 30.023 30.300 0.029 0.000 0.833 16 R HN 0.436 8.497 8.270 0.041 0.234 0.429 17 N N -0.477 118.245 118.700 0.036 0.000 2.084 17 N HA -0.253 4.640 4.740 0.030 -0.136 0.190 17 N C 2.647 178.182 175.510 0.043 0.000 1.030 17 N CA 2.772 55.843 53.050 0.035 0.000 0.849 17 N CB 0.078 38.584 38.487 0.032 0.000 1.012 17 N HN -0.482 7.920 8.380 0.035 0.000 0.423 18 I N -1.405 119.199 120.570 0.057 0.000 2.493 18 I HA -0.293 3.911 4.170 0.057 0.000 0.254 18 I C 1.766 177.918 176.117 0.059 0.000 1.160 18 I CA 2.309 63.651 61.300 0.071 0.000 1.445 18 I CB -0.861 37.214 38.000 0.124 0.000 1.086 18 I HN -0.001 8.244 8.210 0.058 0.000 0.433 19 G N 0.357 109.193 108.800 0.061 0.000 2.424 19 G HA2 -0.304 3.693 3.960 0.063 0.000 0.214 19 G HA3 -0.304 3.779 3.960 0.059 -0.089 0.214 19 G C 0.822 175.744 174.900 0.036 0.000 1.202 19 G CA 2.245 47.378 45.100 0.055 0.000 0.793 19 G HN 0.078 8.173 8.290 0.060 0.232 0.534 20 D N 0.596 121.014 120.400 0.031 0.000 2.310 20 D HA -0.224 4.615 4.640 0.014 -0.191 0.212 20 D C 1.196 177.508 176.300 0.020 0.000 0.965 20 D CA 2.507 56.518 54.000 0.018 0.000 0.879 20 D CB -0.457 40.351 40.800 0.014 0.000 0.921 20 D HN -0.153 8.237 8.370 0.034 0.000 0.510 21 V N -1.101 118.833 119.914 0.033 0.000 2.492 21 V HA -0.185 3.977 4.120 0.070 0.000 0.241 21 V C 1.478 177.605 176.094 0.056 0.000 1.041 21 V CA 2.015 64.347 62.300 0.053 0.000 1.057 21 V CB 0.231 32.082 31.823 0.046 0.000 0.711 21 V HN -0.607 7.460 8.190 0.033 0.143 0.468 22 M N 0.507 120.111 119.600 0.008 0.000 2.159 22 M HA -0.253 4.181 4.480 -0.077 0.000 0.263 22 M C 1.369 177.669 176.300 0.001 0.000 1.063 22 M CA 3.221 58.492 55.300 -0.048 0.000 1.110 22 M CB 0.317 32.840 32.600 -0.128 0.000 1.374 22 M HN 0.104 8.269 8.290 0.010 0.131 0.411 23 E N -3.748 116.465 120.200 0.021 0.000 2.357 23 E HA -0.072 4.294 4.350 0.027 0.000 0.194 23 E C -0.701 175.920 176.600 0.035 0.000 1.177 23 E CA -1.025 55.391 56.400 0.026 0.000 0.998 23 E CB -1.393 28.318 29.700 0.018 0.000 1.106 23 E HN -0.683 7.674 8.360 0.019 0.014 0.470 24 H N 3.144 122.200 119.070 -0.024 0.000 3.152 24 H HA -0.157 4.390 4.556 -0.015 0.000 0.319 24 H C -0.011 175.310 175.328 -0.011 0.000 0.994 24 H CA 1.146 57.183 56.048 -0.019 0.000 1.370 24 H CB 0.699 30.445 29.762 -0.026 0.000 1.322 24 H HN -0.939 7.272 8.280 0.149 0.159 0.590 25 P HA -0.296 4.244 4.420 -0.082 -0.169 0.219 25 P C 1.246 178.573 177.300 0.046 0.000 1.153 25 P CA 2.905 65.943 63.100 -0.104 0.000 0.865 25 P CB 0.325 31.919 31.700 -0.177 0.000 0.788 26 L N -4.564 116.778 121.223 0.199 0.000 2.056 26 L HA -0.228 4.167 4.340 0.092 0.000 0.207 26 L C 2.282 179.208 176.870 0.093 0.000 1.078 26 L CA 3.049 57.976 54.840 0.146 0.000 0.749 26 L CB -1.283 40.873 42.059 0.162 0.000 0.901 26 L HN -0.721 7.761 8.230 0.451 0.018 0.433 27 V N -0.191 119.787 119.914 0.107 0.000 2.343 27 V HA -0.564 3.586 4.120 0.051 0.000 0.247 27 V C 2.191 178.320 176.094 0.059 0.000 1.051 27 V CA 4.396 66.735 62.300 0.066 0.000 1.036 27 V CB -0.842 31.014 31.823 0.056 0.000 0.654 27 V HN 0.237 8.430 8.190 0.173 0.101 0.451 28 E N -0.153 120.078 120.200 0.052 0.000 2.051 28 E HA -0.366 4.012 4.350 0.047 0.000 0.192 28 E C 2.633 179.264 176.600 0.052 0.000 0.991 28 E CA 3.268 59.694 56.400 0.043 0.000 0.799 28 E CB -0.240 29.472 29.700 0.020 0.000 0.748 28 E HN -0.490 7.901 8.360 0.051 0.000 0.449 29 L N -0.251 121.003 121.223 0.051 0.000 2.017 29 L HA -0.343 4.034 4.340 0.062 0.000 0.208 29 L C 1.925 178.853 176.870 0.096 0.000 1.073 29 L CA 3.340 58.218 54.840 0.063 0.000 0.745 29 L CB -0.211 41.876 42.059 0.047 0.000 0.894 29 L HN -0.076 8.181 8.230 0.045 0.000 0.432 30 G N -1.883 106.964 108.800 0.077 0.000 2.446 30 G HA2 -0.344 3.660 3.960 0.075 0.000 0.217 30 G HA3 -0.344 3.652 3.960 0.061 0.000 0.217 30 G C 1.357 176.337 174.900 0.134 0.000 1.168 30 G CA 2.320 47.472 45.100 0.087 0.000 0.771 30 G HN 0.164 8.491 8.290 0.062 0.000 0.551 31 V N 1.781 121.760 119.914 0.109 0.000 2.358 31 V HA -0.454 3.738 4.120 0.120 0.000 0.246 31 V C 1.722 177.887 176.094 0.118 0.000 1.047 31 V CA 4.024 66.391 62.300 0.112 0.000 1.035 31 V CB -0.829 31.050 31.823 0.093 0.000 0.658 31 V HN -0.091 8.152 8.190 0.088 0.000 0.452 32 S N 1.052 116.816 115.700 0.107 0.000 2.370 32 S HA -0.394 4.118 4.470 0.069 0.000 0.226 32 S C 1.816 176.484 174.600 0.113 0.000 1.033 32 S CA 4.096 62.349 58.200 0.087 0.000 1.011 32 S CB -0.004 63.229 63.200 0.056 0.000 0.852 32 S HN 0.218 8.481 8.310 0.097 0.105 0.457 33 Y N 3.050 123.374 120.300 0.041 0.000 2.145 33 Y HA -0.457 4.126 4.550 0.054 0.000 0.286 33 Y C 0.963 176.897 175.900 0.057 0.000 1.145 33 Y CA 3.757 61.886 58.100 0.048 0.000 1.148 33 Y CB -0.041 38.441 38.460 0.037 0.000 0.981 33 Y HN 0.057 8.496 8.280 0.265 0.000 0.507 34 A N -2.284 120.686 122.820 0.250 0.000 1.933 34 A HA -0.461 3.961 4.320 0.171 0.000 0.218 34 A C 1.804 179.414 177.584 0.043 0.000 1.175 34 A CA 2.880 55.008 52.037 0.152 0.000 0.628 34 A CB -1.064 18.034 19.000 0.163 0.000 0.814 34 A HN -0.165 8.171 8.150 0.310 0.000 0.444 35 A N -1.121 121.734 122.820 0.058 0.000 1.933 35 A HA -0.384 3.968 4.320 0.053 0.000 0.218 35 A C 1.484 179.089 177.584 0.035 0.000 1.175 35 A CA 3.004 55.074 52.037 0.055 0.000 0.628 35 A CB -0.526 18.524 19.000 0.083 0.000 0.814 35 A HN 0.211 8.326 8.150 0.087 0.087 0.444 36 L N -0.712 120.514 121.223 0.006 0.000 2.012 36 L HA -0.361 4.071 4.340 0.153 0.000 0.210 36 L C 1.910 178.731 176.870 -0.082 0.000 1.073 36 L CA 3.179 58.026 54.840 0.012 0.000 0.748 36 L CB 0.100 42.125 42.059 -0.057 0.000 0.891 36 L HN -0.279 7.844 8.230 -0.015 0.098 0.431 37 L N -2.921 118.200 121.223 -0.171 0.000 2.046 37 L HA -0.386 3.877 4.340 -0.128 0.000 0.208 37 L C 2.432 179.263 176.870 -0.065 0.000 1.077 37 L CA 2.940 57.701 54.840 -0.132 0.000 0.747 37 L CB -1.687 40.289 42.059 -0.138 0.000 0.896 37 L HN -0.477 7.601 8.230 -0.254 0.000 0.432 38 S N -0.430 115.245 115.700 -0.042 0.000 2.370 38 S HA -0.382 4.068 4.470 -0.033 0.000 0.226 38 S C 2.193 176.772 174.600 -0.037 0.000 1.033 38 S CA 3.851 62.035 58.200 -0.028 0.000 1.011 38 S CB -0.137 63.061 63.200 -0.004 0.000 0.852 38 S HN -0.071 8.145 8.310 -0.039 0.070 0.457 39 V N 1.592 121.484 119.914 -0.036 0.000 2.343 39 V HA -0.421 3.670 4.120 -0.048 0.000 0.247 39 V C 2.031 178.082 176.094 -0.072 0.000 1.051 39 V CA 4.394 66.661 62.300 -0.056 0.000 1.036 39 V CB -0.349 31.430 31.823 -0.072 0.000 0.654 39 V HN -0.147 8.023 8.190 -0.024 0.006 0.451 40 I N -0.183 120.342 120.570 -0.075 0.000 2.252 40 I HA -0.407 3.719 4.170 -0.074 0.000 0.245 40 I C 1.998 178.092 176.117 -0.038 0.000 1.102 40 I CA 3.548 64.809 61.300 -0.065 0.000 1.385 40 I CB -0.319 37.641 38.000 -0.066 0.000 1.064 40 I HN -0.632 7.533 8.210 -0.075 0.000 0.414 41 V N 0.424 120.315 119.914 -0.038 0.000 2.287 41 V HA -0.474 3.638 4.120 -0.014 0.000 0.248 41 V C 2.183 178.260 176.094 -0.028 0.000 1.053 41 V CA 4.971 67.254 62.300 -0.029 0.000 1.027 41 V CB -0.740 31.058 31.823 -0.041 0.000 0.646 41 V HN 0.343 8.401 8.190 -0.045 0.105 0.447 42 V N -2.845 117.046 119.914 -0.039 0.000 2.427 42 V HA -0.354 3.741 4.120 -0.041 0.000 0.248 42 V C 1.884 177.992 176.094 0.024 0.000 1.051 42 V CA 3.557 65.839 62.300 -0.029 0.000 1.048 42 V CB -1.294 30.500 31.823 -0.048 0.000 0.666 42 V HN -0.515 7.648 8.190 -0.047 0.000 0.456 43 V N 0.982 120.905 119.914 0.014 0.000 2.343 43 V HA -0.489 3.701 4.120 0.117 0.000 0.247 43 V C 2.032 178.175 176.094 0.082 0.000 1.051 43 V CA 4.738 67.075 62.300 0.062 0.000 1.036 43 V CB -0.754 31.071 31.823 0.005 0.000 0.654 43 V HN -0.626 7.464 8.190 -0.018 0.089 0.451 44 V N 1.452 121.385 119.914 0.032 0.000 2.332 44 V HA -0.411 3.713 4.120 0.006 0.000 0.248 44 V C 2.433 178.544 176.094 0.028 0.000 1.055 44 V CA 4.629 66.940 62.300 0.018 0.000 1.038 44 V CB -0.424 31.404 31.823 0.010 0.000 0.651 44 V HN 0.415 8.508 8.190 0.012 0.104 0.450 45 E N -0.035 120.195 120.200 0.050 0.000 2.072 45 E HA -0.307 4.170 4.350 0.057 -0.093 0.191 45 E C 2.169 178.812 176.600 0.072 0.000 0.985 45 E CA 2.680 59.120 56.400 0.066 0.000 0.801 45 E CB -0.122 29.623 29.700 0.076 0.000 0.750 45 E HN -0.681 7.705 8.360 0.043 0.000 0.452 46 Y N -0.300 119.988 120.300 -0.019 0.000 2.145 46 Y HA -0.256 4.281 4.550 -0.022 0.000 0.286 46 Y C 1.863 177.744 175.900 -0.031 0.000 1.145 46 Y CA 2.875 60.959 58.100 -0.027 0.000 1.148 46 Y CB 0.356 38.792 38.460 -0.040 0.000 0.981 46 Y HN -0.146 8.186 8.280 0.200 0.068 0.507 47 T N -2.030 112.430 114.554 -0.156 0.000 2.668 47 T HA -0.241 3.839 4.350 -0.449 0.000 0.258 47 T C 0.675 175.265 174.700 -0.184 0.000 1.051 47 T CA 2.196 64.154 62.100 -0.237 0.000 1.155 47 T CB 0.590 69.423 68.868 -0.058 0.000 0.864 47 T HN 0.286 8.453 8.240 0.074 0.117 0.413 48 M N 1.419 120.962 119.600 -0.096 0.000 2.314 48 M HA 0.135 4.560 4.480 -0.092 0.000 0.342 48 M C -1.485 174.780 176.300 -0.059 0.000 1.171 48 M CA 0.266 55.518 55.300 -0.079 0.000 1.098 48 M CB 1.780 34.343 32.600 -0.061 0.000 1.559 48 M HN -0.188 7.973 8.290 -0.058 0.094 0.459 49 Q N 1.114 120.880 119.800 -0.056 0.000 2.647 49 Q HA 0.131 4.467 4.340 -0.008 0.000 0.400 49 Q C -0.617 175.373 176.000 -0.017 0.000 0.959 49 Q CA -1.301 54.485 55.803 -0.029 0.000 1.079 49 Q CB -1.167 27.547 28.738 -0.039 0.000 1.351 49 Q HN 0.144 8.375 8.270 -0.066 0.000 0.411 50 L N -0.133 121.081 121.223 -0.015 0.000 2.484 50 L HA -0.242 4.057 4.340 -0.069 0.000 0.297 50 L C 0.445 177.332 176.870 0.029 0.000 1.292 50 L CA 0.359 55.186 54.840 -0.022 0.000 0.827 50 L CB 0.185 42.234 42.059 -0.016 0.000 1.077 50 L HN -0.359 7.810 8.230 -0.014 0.053 0.560 51 S N 0.079 115.806 115.700 0.045 0.000 2.598 51 S HA -0.128 4.363 4.470 0.035 0.000 0.256 51 S C 1.568 176.221 174.600 0.088 0.000 1.350 51 S CA 0.534 58.774 58.200 0.066 0.000 0.984 51 S CB 1.467 64.718 63.200 0.086 0.000 0.930 51 S HN -0.201 8.118 8.310 0.015 0.000 0.577 52 G N 1.384 110.215 108.800 0.052 0.000 2.450 52 G HA2 -0.244 3.725 3.960 0.014 0.000 0.220 52 G HA3 -0.244 3.719 3.960 0.004 0.000 0.220 52 G C 1.207 176.130 174.900 0.038 0.000 1.130 52 G CA 1.913 47.029 45.100 0.026 0.000 0.760 52 G HN 0.516 8.829 8.290 0.038 0.000 0.557 53 E N 2.126 122.363 120.200 0.062 0.000 2.012 53 E HA -0.309 4.035 4.350 -0.011 0.000 0.197 53 E C 2.220 178.831 176.600 0.018 0.000 1.007 53 E CA 2.890 59.308 56.400 0.029 0.000 0.816 53 E CB -0.330 29.395 29.700 0.042 0.000 0.762 53 E HN -0.586 7.802 8.360 0.076 0.017 0.451 54 Y N -1.893 118.415 120.300 0.013 0.000 2.256 54 Y HA -0.304 4.261 4.550 0.025 0.000 0.288 54 Y C 2.219 178.148 175.900 0.050 0.000 1.155 54 Y CA 3.064 61.180 58.100 0.026 0.000 1.203 54 Y CB -0.272 38.201 38.460 0.022 0.000 0.980 54 Y HN -0.226 8.282 8.280 0.380 0.000 0.530 55 L N -1.592 119.746 121.223 0.191 0.000 2.046 55 L HA -0.363 4.123 4.340 0.243 0.000 0.208 55 L C 2.230 179.191 176.870 0.152 0.000 1.077 55 L CA 3.480 58.426 54.840 0.176 0.000 0.747 55 L CB -1.265 40.849 42.059 0.092 0.000 0.896 55 L HN -0.258 7.981 8.230 0.181 0.099 0.432 56 V N -0.300 119.639 119.914 0.042 0.000 2.295 56 V HA -0.524 3.577 4.120 -0.032 0.000 0.246 56 V C 2.215 178.344 176.094 0.058 0.000 1.049 56 V CA 4.591 66.896 62.300 0.009 0.000 1.024 56 V CB -0.504 31.298 31.823 -0.035 0.000 0.648 56 V HN -0.101 8.002 8.190 0.027 0.103 0.447 57 R N -0.945 119.567 120.500 0.019 0.000 2.092 57 R HA -0.327 4.009 4.340 -0.006 0.000 0.231 57 R C 2.578 178.917 176.300 0.064 0.000 1.119 57 R CA 3.513 59.614 56.100 0.001 0.000 0.970 57 R CB -0.265 29.977 30.300 -0.097 0.000 0.864 57 R HN -0.749 7.514 8.270 -0.011 0.000 0.440 58 L N 0.271 121.568 121.223 0.125 0.000 2.046 58 L HA -0.369 4.019 4.340 0.080 0.000 0.208 58 L C 1.704 178.634 176.870 0.100 0.000 1.077 58 L CA 3.495 58.409 54.840 0.123 0.000 0.747 58 L CB -0.248 41.909 42.059 0.163 0.000 0.896 58 L HN 0.282 8.520 8.230 0.142 0.078 0.432 59 Y N -1.771 118.532 120.300 0.004 0.000 2.181 59 Y HA -0.402 4.145 4.550 -0.004 0.000 0.288 59 Y C 2.490 178.377 175.900 -0.020 0.000 1.146 59 Y CA 4.354 62.450 58.100 -0.007 0.000 1.164 59 Y CB -0.403 38.052 38.460 -0.008 0.000 0.982 59 Y HN -0.127 8.416 8.280 0.439 0.000 0.515 60 L N -2.343 118.956 121.223 0.127 0.000 2.017 60 L HA -0.426 3.939 4.340 0.043 0.000 0.208 60 L C 1.897 178.773 176.870 0.010 0.000 1.073 60 L CA 2.780 57.649 54.840 0.048 0.000 0.745 60 L CB -1.259 40.818 42.059 0.029 0.000 0.894 60 L HN -0.467 7.777 8.230 0.152 0.077 0.432 61 V N -0.549 119.373 119.914 0.012 0.000 2.343 61 V HA -0.548 3.572 4.120 0.001 0.000 0.247 61 V C 2.135 178.215 176.094 -0.023 0.000 1.051 61 V CA 4.899 67.199 62.300 0.000 0.000 1.036 61 V CB -0.799 31.032 31.823 0.013 0.000 0.654 61 V HN 0.036 8.244 8.190 0.030 0.000 0.451 62 D N -0.140 120.230 120.400 -0.050 0.000 2.149 62 D HA -0.355 4.243 4.640 -0.071 0.000 0.198 62 D C 1.958 178.202 176.300 -0.093 0.000 0.990 62 D CA 3.483 57.428 54.000 -0.092 0.000 0.839 62 D CB 0.259 40.947 40.800 -0.186 0.000 0.948 62 D HN -0.024 8.320 8.370 -0.044 0.000 0.460 63 L N -0.424 120.746 121.223 -0.087 0.000 2.012 63 L HA -0.362 3.888 4.340 -0.149 0.000 0.210 63 L C 1.310 178.105 176.870 -0.126 0.000 1.073 63 L CA 3.301 58.072 54.840 -0.115 0.000 0.748 63 L CB -0.130 41.879 42.059 -0.083 0.000 0.891 63 L HN -0.328 7.765 8.230 -0.063 0.100 0.431 64 I N -1.118 119.407 120.570 -0.075 0.000 2.163 64 I HA -0.547 3.579 4.170 -0.073 0.000 0.243 64 I C 1.770 177.860 176.117 -0.044 0.000 1.085 64 I CA 4.056 65.322 61.300 -0.057 0.000 1.347 64 I CB -0.304 37.683 38.000 -0.021 0.000 1.044 64 I HN -0.650 7.527 8.210 -0.054 0.000 0.408 65 L N -1.762 119.444 121.223 -0.028 0.000 2.079 65 L HA -0.434 3.925 4.340 0.032 0.000 0.210 65 L C 2.275 179.144 176.870 -0.001 0.000 1.081 65 L CA 3.331 58.173 54.840 0.003 0.000 0.752 65 L CB -0.656 41.405 42.059 0.004 0.000 0.896 65 L HN -0.638 7.572 8.230 -0.033 0.000 0.433 66 V N -1.069 118.804 119.914 -0.068 0.000 2.407 66 V HA -0.482 3.664 4.120 0.044 0.000 0.248 66 V C 1.826 177.817 176.094 -0.173 0.000 1.055 66 V CA 4.826 67.061 62.300 -0.108 0.000 1.049 66 V CB -0.637 31.022 31.823 -0.274 0.000 0.662 66 V HN -0.501 7.528 8.190 -0.096 0.103 0.455 67 I N -0.594 119.849 120.570 -0.211 0.000 2.163 67 I HA -0.561 3.470 4.170 -0.232 0.000 0.243 67 I C 2.076 178.243 176.117 0.084 0.000 1.085 67 I CA 3.803 65.029 61.300 -0.122 0.000 1.347 67 I CB -0.370 37.573 38.000 -0.095 0.000 1.044 67 I HN -1.029 6.956 8.210 -0.196 0.107 0.408 68 I N -1.046 119.570 120.570 0.077 0.000 2.208 68 I HA -0.464 3.773 4.170 0.112 0.000 0.245 68 I C 1.708 177.934 176.117 0.181 0.000 1.097 68 I CA 3.404 64.774 61.300 0.117 0.000 1.363 68 I CB -0.564 37.492 38.000 0.093 0.000 1.051 68 I HN -0.705 7.525 8.210 0.034 0.000 0.413 69 L N -0.823 120.526 121.223 0.211 0.000 2.083 69 L HA -0.376 4.087 4.340 0.204 0.000 0.209 69 L C 2.529 179.629 176.870 0.383 0.000 1.083 69 L CA 3.067 58.065 54.840 0.264 0.000 0.752 69 L CB -0.435 41.778 42.059 0.256 0.000 0.899 69 L HN -0.644 7.618 8.230 0.169 0.070 0.433 70 W N -2.489 118.872 121.300 0.102 0.000 2.392 70 W HA -0.315 4.467 4.660 0.203 0.000 0.279 70 W C 1.712 178.352 176.519 0.202 0.000 1.225 70 W CA 3.414 60.856 57.345 0.161 0.000 1.233 70 W CB -1.455 28.076 29.460 0.118 0.000 1.122 70 W HN 0.606 8.948 8.180 0.597 0.196 0.561 71 A N -0.750 122.289 122.820 0.364 0.000 1.865 71 A HA -0.430 4.053 4.320 0.271 0.000 0.217 71 A C 1.912 179.639 177.584 0.238 0.000 1.191 71 A CA 3.508 55.701 52.037 0.260 0.000 0.623 71 A CB -0.985 18.120 19.000 0.177 0.000 0.826 71 A HN -0.448 7.751 8.150 0.342 0.156 0.444 72 D N -0.929 119.596 120.400 0.208 0.000 2.097 72 D HA -0.287 4.429 4.640 0.127 0.000 0.197 72 D C 1.946 178.368 176.300 0.203 0.000 0.984 72 D CA 4.501 58.605 54.000 0.174 0.000 0.826 72 D CB -0.058 40.828 40.800 0.143 0.000 0.973 72 D HN -0.552 7.944 8.370 0.211 0.000 0.460 73 Y N 0.712 121.065 120.300 0.088 0.000 2.145 73 Y HA -0.497 4.095 4.550 0.069 0.000 0.286 73 Y C 1.118 176.996 175.900 -0.038 0.000 1.145 73 Y CA 3.522 61.632 58.100 0.017 0.000 1.148 73 Y CB 0.081 38.477 38.460 -0.107 0.000 0.981 73 Y HN -0.583 7.892 8.280 0.326 0.000 0.507 74 A N -1.775 121.092 122.820 0.078 0.000 1.933 74 A HA -0.385 3.804 4.320 -0.219 0.000 0.218 74 A C 1.344 178.925 177.584 -0.004 0.000 1.175 74 A CA 2.922 54.963 52.037 0.006 0.000 0.628 74 A CB -1.408 17.759 19.000 0.278 0.000 0.814 74 A HN 0.823 9.013 8.150 0.289 0.132 0.444 75 Y N -0.284 119.997 120.300 -0.031 0.000 2.128 75 Y HA -0.492 4.090 4.550 0.053 0.000 0.284 75 Y C 2.022 177.818 175.900 -0.174 0.000 1.154 75 Y CA 4.041 62.123 58.100 -0.029 0.000 1.149 75 Y CB 0.118 38.572 38.460 -0.010 0.000 0.976 75 Y HN -0.441 7.881 8.280 0.242 0.103 0.505 76 R N -2.316 118.059 120.500 -0.207 0.000 2.092 76 R HA -0.459 3.659 4.340 -0.371 0.000 0.231 76 R C 2.157 177.804 176.300 -1.090 0.000 1.119 76 R CA 3.126 58.906 56.100 -0.534 0.000 0.970 76 R CB -0.345 29.713 30.300 -0.405 0.000 0.864 76 R HN -0.417 7.826 8.270 -0.046 0.000 0.440 77 A N 0.779 122.910 122.820 -1.149 0.000 1.865 77 A HA -0.279 3.180 4.320 -1.435 0.000 0.217 77 A C 1.735 178.870 177.584 -0.749 0.000 1.191 77 A CA 3.066 54.431 52.037 -1.121 0.000 0.623 77 A CB -0.488 17.930 19.000 -0.969 0.000 0.826 77 A HN -0.021 7.472 8.150 -0.942 0.091 0.444 78 Y N -3.271 116.757 120.300 -0.453 0.000 2.242 78 Y HA -0.389 4.012 4.550 -0.249 0.000 0.291 78 Y C 2.405 178.091 175.900 -0.356 0.000 1.137 78 Y CA 3.428 61.331 58.100 -0.330 0.000 1.181 78 Y CB -0.366 37.928 38.460 -0.276 0.000 0.989 78 Y HN -0.398 7.613 8.280 -0.448 0.000 0.527 79 K N -0.950 119.246 120.400 -0.339 0.000 2.063 79 K HA -0.420 3.732 4.320 -0.280 0.000 0.208 79 K C 2.356 178.820 176.600 -0.227 0.000 1.048 79 K CA 2.500 58.589 56.287 -0.331 0.000 0.928 79 K CB -0.123 32.119 32.500 -0.430 0.000 0.713 79 K HN -0.513 7.398 8.250 -0.451 0.067 0.442 80 S N -4.181 111.343 115.700 -0.293 0.000 2.442 80 S HA -0.238 4.181 4.470 -0.084 0.000 0.236 80 S C 1.169 175.712 174.600 -0.096 0.000 1.007 80 S CA 1.840 59.947 58.200 -0.154 0.000 0.965 80 S CB 0.279 63.406 63.200 -0.121 0.000 0.773 80 S HN -0.132 7.894 8.310 -0.474 0.000 0.504 81 G N -0.322 108.407 108.800 -0.118 0.000 2.184 81 G HA2 -0.247 3.752 3.960 -0.038 0.000 0.264 81 G HA3 -0.247 3.688 3.960 -0.043 0.000 0.264 81 G C -0.883 173.985 174.900 -0.052 0.000 0.975 81 G CA 0.323 45.388 45.100 -0.060 0.000 0.642 81 G HN -0.337 7.677 8.290 -0.173 0.172 0.536 82 D N -0.450 119.906 120.400 -0.074 0.000 2.586 82 D HA 0.362 4.975 4.640 -0.044 0.000 0.254 82 D C -2.363 173.903 176.300 -0.057 0.000 1.248 82 D CA -1.930 52.042 54.000 -0.046 0.000 0.843 82 D CB 1.118 41.914 40.800 -0.007 0.000 1.332 82 D HN -0.513 7.714 8.370 -0.107 0.078 0.523 83 P HA -0.176 4.116 4.420 -0.213 0.000 0.215 83 P C 0.938 178.218 177.300 -0.033 0.000 1.157 83 P CA 2.780 65.784 63.100 -0.160 0.000 0.874 83 P CB 0.234 31.775 31.700 -0.264 0.000 0.790 84 A N -2.316 120.486 122.820 -0.030 0.000 1.883 84 A HA -0.297 4.019 4.320 -0.007 0.000 0.217 84 A C 2.438 180.027 177.584 0.009 0.000 1.186 84 A CA 3.469 55.501 52.037 -0.008 0.000 0.624 84 A CB -1.146 17.848 19.000 -0.010 0.000 0.822 84 A HN 0.195 8.318 8.150 -0.046 0.000 0.444 85 G N -2.290 106.519 108.800 0.015 0.000 2.402 85 G HA2 -0.181 3.780 3.960 0.002 0.000 0.216 85 G HA3 -0.181 3.792 3.960 0.021 0.000 0.216 85 G C 1.081 175.996 174.900 0.025 0.000 1.162 85 G CA 1.536 46.647 45.100 0.017 0.000 0.777 85 G HN 0.021 8.316 8.290 0.009 0.000 0.539 86 Y N 3.058 123.310 120.300 -0.079 0.000 2.207 86 Y HA -0.412 4.095 4.550 -0.072 0.000 0.287 86 Y C 1.894 177.766 175.900 -0.047 0.000 1.156 86 Y CA 3.498 61.541 58.100 -0.095 0.000 1.182 86 Y CB 0.260 38.602 38.460 -0.196 0.000 0.979 86 Y HN 0.091 8.285 8.280 0.140 0.170 0.521 87 V N -0.612 119.349 119.914 0.078 0.000 2.307 87 V HA -0.520 3.685 4.120 0.141 0.000 0.245 87 V C 2.559 178.629 176.094 -0.039 0.000 1.045 87 V CA 3.370 65.704 62.300 0.057 0.000 1.024 87 V CB -0.073 31.782 31.823 0.054 0.000 0.651 87 V HN 0.275 8.421 8.190 0.097 0.102 0.449 88 K N -1.921 118.458 120.400 -0.035 0.000 2.360 88 K HA -0.270 4.031 4.320 -0.032 0.000 0.201 88 K C 1.723 178.290 176.600 -0.054 0.000 1.046 88 K CA 2.874 59.139 56.287 -0.037 0.000 0.940 88 K CB -0.587 31.899 32.500 -0.023 0.000 0.748 88 K HN -0.524 7.716 8.250 -0.017 0.000 0.465 89 K N -2.333 118.002 120.400 -0.109 0.000 2.211 89 K HA -0.043 4.243 4.320 -0.057 0.000 0.201 89 K C 0.618 177.154 176.600 -0.106 0.000 1.052 89 K CA 1.971 58.183 56.287 -0.125 0.000 0.973 89 K CB 0.671 33.028 32.500 -0.239 0.000 0.766 89 K HN -0.572 7.424 8.250 -0.135 0.173 0.466 90 T N -3.319 111.108 114.554 -0.211 0.000 3.244 90 T HA 0.205 4.316 4.350 -0.399 0.000 0.254 90 T C 1.208 175.699 174.700 -0.348 0.000 1.024 90 T CA -1.370 60.528 62.100 -0.336 0.000 0.920 90 T CB -0.292 68.424 68.868 -0.253 0.000 1.042 90 T HN -0.565 7.429 8.240 -0.217 0.115 0.572 91 L N 2.090 123.233 121.223 -0.135 0.000 2.137 91 L HA -0.342 3.934 4.340 -0.106 0.000 0.213 91 L C 1.451 178.269 176.870 -0.087 0.000 1.085 91 L CA 2.700 57.489 54.840 -0.084 0.000 0.760 91 L CB -0.392 41.665 42.059 -0.003 0.000 0.893 91 L HN -0.334 7.757 8.230 -0.064 0.100 0.434 92 Y N -7.596 112.680 120.300 -0.041 0.000 2.616 92 Y HA -0.216 4.318 4.550 -0.027 0.000 0.296 92 Y C 0.026 175.909 175.900 -0.027 0.000 1.154 92 Y CA 0.123 58.205 58.100 -0.030 0.000 1.325 92 Y CB -1.013 37.431 38.460 -0.026 0.000 1.007 92 Y HN -0.391 7.942 8.280 0.124 0.021 0.542 93 E N -1.420 118.309 120.200 -0.785 0.000 2.431 93 E HA -0.086 4.033 4.350 -0.385 0.000 0.200 93 E C 2.078 178.486 176.600 -0.319 0.000 0.995 93 E CA -0.104 55.954 56.400 -0.571 0.000 0.915 93 E CB 1.091 30.389 29.700 -0.670 0.000 0.930 93 E HN -0.062 7.582 8.360 -0.815 0.227 0.496 94 I N 2.188 122.586 120.570 -0.285 0.000 2.127 94 I HA -0.350 3.641 4.170 -0.298 0.000 0.241 94 I C -1.381 174.662 176.117 -0.124 0.000 1.075 94 I CA 4.980 66.150 61.300 -0.218 0.000 1.334 94 I CB -2.719 35.187 38.000 -0.157 0.000 1.040 94 I HN -0.451 7.466 8.210 -0.299 0.114 0.405 95 P HA -0.215 4.192 4.420 -0.023 0.000 0.222 95 P C -0.344 176.941 177.300 -0.025 0.000 1.142 95 P CA 2.397 65.478 63.100 -0.032 0.000 0.788 95 P CB -1.059 30.637 31.700 -0.007 0.000 0.767 96 A N -5.477 117.317 122.820 -0.043 0.000 2.081 96 A HA -0.013 4.307 4.320 -0.001 0.000 0.214 96 A C 0.574 178.159 177.584 0.001 0.000 1.158 96 A CA 1.589 53.616 52.037 -0.017 0.000 0.724 96 A CB 0.692 19.681 19.000 -0.018 0.000 0.826 96 A HN -0.382 7.518 8.150 -0.082 0.201 0.463 97 L N -4.285 116.928 121.223 -0.015 0.000 2.515 97 L HA 0.071 4.500 4.340 0.148 0.000 0.223 97 L C -0.268 176.667 176.870 0.108 0.000 1.079 97 L CA -0.052 54.841 54.840 0.088 0.000 0.857 97 L CB 0.678 42.757 42.059 0.033 0.000 1.050 97 L HN -0.039 8.013 8.230 -0.071 0.136 0.476 98 V N 2.085 122.022 119.914 0.037 0.000 2.906 98 V HA -0.276 3.874 4.120 0.051 0.000 0.265 98 V C -1.511 174.606 176.094 0.040 0.000 0.954 98 V CA 0.462 62.786 62.300 0.039 0.000 1.161 98 V CB -1.097 30.733 31.823 0.012 0.000 0.849 98 V HN -0.471 7.717 8.190 -0.003 0.000 0.460 99 P HA -0.017 4.390 4.420 -0.022 0.000 0.268 99 P C -0.384 176.917 177.300 0.002 0.000 1.204 99 P CA -0.023 63.084 63.100 0.011 0.000 0.768 99 P CB 0.365 32.073 31.700 0.014 0.000 0.842 100 A N 5.211 127.992 122.820 -0.064 0.000 1.930 100 A HA -0.278 4.035 4.320 -0.011 0.000 0.217 100 A C 1.715 179.414 177.584 0.191 0.000 1.175 100 A CA 3.359 55.362 52.037 -0.057 0.000 0.627 100 A CB -0.062 18.642 19.000 -0.494 0.000 0.815 100 A HN 0.276 8.353 8.150 -0.122 0.000 0.443 101 G N -1.937 106.984 108.800 0.201 0.000 2.418 101 G HA2 -0.352 3.830 3.960 0.370 0.000 0.217 101 G HA3 -0.352 3.718 3.960 0.183 0.000 0.217 101 G C 0.698 175.675 174.900 0.128 0.000 1.158 101 G CA 2.059 47.305 45.100 0.244 0.000 0.771 101 G HN 0.425 8.763 8.290 0.080 0.000 0.545 102 L N 0.486 121.759 121.223 0.084 0.000 2.012 102 L HA -0.146 4.224 4.340 0.050 0.000 0.210 102 L C 1.560 178.467 176.870 0.062 0.000 1.073 102 L CA 2.391 57.268 54.840 0.061 0.000 0.748 102 L CB -0.086 42.008 42.059 0.059 0.000 0.891 102 L HN -0.674 7.598 8.230 0.070 0.000 0.431 103 L N -2.417 118.850 121.223 0.073 0.000 2.093 103 L HA -0.354 4.017 4.340 0.052 0.000 0.208 103 L C 2.043 178.960 176.870 0.079 0.000 1.085 103 L CA 2.565 57.446 54.840 0.068 0.000 0.755 103 L CB -1.786 40.312 42.059 0.065 0.000 0.904 103 L HN -0.554 7.721 8.230 0.076 0.000 0.435 104 A N 1.054 123.944 122.820 0.118 0.000 1.873 104 A HA -0.325 4.050 4.320 0.091 0.000 0.218 104 A C 2.418 180.027 177.584 0.042 0.000 1.193 104 A CA 3.109 55.203 52.037 0.094 0.000 0.629 104 A CB -0.572 18.494 19.000 0.109 0.000 0.826 104 A HN 0.544 8.607 8.150 0.158 0.182 0.447 105 L N -2.076 119.171 121.223 0.040 0.000 2.046 105 L HA -0.336 4.017 4.340 0.021 0.000 0.208 105 L C 2.291 179.190 176.870 0.048 0.000 1.077 105 L CA 3.362 58.221 54.840 0.030 0.000 0.747 105 L CB -0.281 41.790 42.059 0.021 0.000 0.896 105 L HN -0.463 7.799 8.230 0.054 0.000 0.432 106 I N -0.433 120.163 120.570 0.044 0.000 2.226 106 I HA -0.642 3.558 4.170 0.050 0.000 0.245 106 I C 1.995 178.153 176.117 0.069 0.000 1.100 106 I CA 4.598 65.929 61.300 0.052 0.000 1.374 106 I CB -0.226 37.794 38.000 0.034 0.000 1.057 106 I HN -0.510 7.660 8.210 0.041 0.064 0.413 107 E N 0.110 120.336 120.200 0.042 0.000 2.077 107 E HA -0.376 3.977 4.350 0.006 0.000 0.193 107 E C 2.681 179.276 176.600 -0.009 0.000 0.989 107 E CA 3.478 59.886 56.400 0.014 0.000 0.800 107 E CB -0.227 29.482 29.700 0.014 0.000 0.746 107 E HN 0.716 8.982 8.360 0.044 0.121 0.452 108 G N -2.052 106.753 108.800 0.009 0.000 2.422 108 G HA2 -0.331 3.602 3.960 -0.044 0.000 0.218 108 G HA3 -0.331 3.630 3.960 0.002 0.000 0.218 108 G C 0.975 175.876 174.900 0.002 0.000 1.146 108 G CA 1.926 47.020 45.100 -0.009 0.000 0.769 108 G HN -0.011 8.286 8.290 0.024 0.007 0.547 109 H N 4.046 123.093 119.070 -0.038 0.000 2.353 109 H HA -0.238 4.302 4.556 -0.027 0.000 0.300 109 H C 2.242 177.544 175.328 -0.042 0.000 1.090 109 H CA 3.810 59.839 56.048 -0.031 0.000 1.327 109 H CB 0.412 30.163 29.762 -0.018 0.000 1.383 109 H HN -0.429 7.860 8.280 0.156 0.084 0.508 110 L N -2.132 119.085 121.223 -0.010 0.000 2.046 110 L HA -0.377 3.922 4.340 -0.069 0.000 0.208 110 L C 1.968 178.731 176.870 -0.179 0.000 1.077 110 L CA 2.771 57.565 54.840 -0.077 0.000 0.747 110 L CB -0.372 41.668 42.059 -0.032 0.000 0.896 110 L HN -0.128 8.147 8.230 0.077 0.000 0.432 111 A N -1.251 121.446 122.820 -0.206 0.000 1.933 111 A HA -0.142 4.034 4.320 -0.490 -0.150 0.218 111 A C 2.266 179.731 177.584 -0.200 0.000 1.175 111 A CA 2.585 54.441 52.037 -0.303 0.000 0.628 111 A CB -0.516 18.324 19.000 -0.268 0.000 0.814 111 A HN 0.010 8.071 8.150 -0.149 0.000 0.444 112 G N -2.030 106.670 108.800 -0.166 0.000 2.422 112 G HA2 -0.274 3.635 3.960 -0.086 0.000 0.218 112 G HA3 -0.274 3.595 3.960 -0.152 0.000 0.218 112 G C 0.919 175.735 174.900 -0.140 0.000 1.146 112 G CA 1.430 46.448 45.100 -0.136 0.000 0.769 112 G HN -0.141 8.049 8.290 -0.167 0.000 0.547 113 L N -0.398 120.704 121.223 -0.202 0.000 2.275 113 L HA -0.085 4.173 4.340 -0.137 0.000 0.215 113 L C 0.066 176.908 176.870 -0.047 0.000 1.119 113 L CA 0.576 55.328 54.840 -0.147 0.000 0.790 113 L CB 0.713 42.665 42.059 -0.178 0.000 0.919 113 L HN -0.423 7.546 8.230 -0.264 0.103 0.443 114 G N -2.888 105.897 108.800 -0.025 0.000 2.145 114 G HA2 -0.333 3.799 3.960 0.201 0.000 0.176 114 G HA3 -0.333 3.697 3.960 0.116 0.000 0.176 114 G C -0.962 174.044 174.900 0.177 0.000 1.013 114 G CA -0.541 44.628 45.100 0.116 0.000 0.689 114 G HN -0.616 7.453 8.290 -0.092 0.166 0.506 115 L N -0.690 120.535 121.223 0.003 0.000 2.295 115 L HA 0.222 4.661 4.340 0.165 0.000 0.285 115 L C -0.802 175.990 176.870 -0.130 0.000 1.035 115 L CA -0.591 54.272 54.840 0.037 0.000 0.806 115 L CB 0.831 42.881 42.059 -0.016 0.000 1.214 115 L HN -0.379 7.783 8.230 -0.112 0.000 0.426 116 F N 0.483 120.442 119.950 0.016 0.000 2.789 116 F HA 0.119 4.660 4.527 0.023 0.000 0.320 116 F C 1.286 177.106 175.800 0.033 0.000 1.079 116 F CA 1.287 59.300 58.000 0.023 0.000 1.205 116 F CB 1.610 40.621 39.000 0.019 0.000 1.046 116 F HN 0.448 8.955 8.300 0.346 0.000 0.586 117 R N 1.673 122.286 120.500 0.189 0.000 2.073 117 R HA -0.257 4.166 4.340 0.138 0.000 0.234 117 R C 1.750 178.106 176.300 0.093 0.000 1.134 117 R CA 3.540 59.716 56.100 0.127 0.000 0.952 117 R CB -0.724 29.634 30.300 0.095 0.000 0.850 117 R HN 0.144 8.530 8.270 0.194 0.000 0.433 118 L N -1.089 120.171 121.223 0.062 0.000 2.083 118 L HA -0.255 4.116 4.340 0.053 0.000 0.209 118 L C 2.011 178.908 176.870 0.044 0.000 1.083 118 L CA 2.944 57.811 54.840 0.046 0.000 0.752 118 L CB -0.963 41.112 42.059 0.027 0.000 0.899 118 L HN -0.129 8.136 8.230 0.057 0.000 0.433 119 V N -0.868 119.058 119.914 0.019 0.000 2.332 119 V HA -0.456 3.665 4.120 0.001 0.000 0.248 119 V C 2.598 178.735 176.094 0.072 0.000 1.055 119 V CA 3.979 66.285 62.300 0.011 0.000 1.038 119 V CB -0.916 30.870 31.823 -0.063 0.000 0.651 119 V HN -0.299 7.805 8.190 -0.000 0.086 0.450 120 R N -0.100 120.468 120.500 0.113 0.000 2.083 120 R HA -0.311 4.115 4.340 0.143 0.000 0.237 120 R C 2.469 178.894 176.300 0.207 0.000 1.137 120 R CA 3.080 59.275 56.100 0.159 0.000 0.951 120 R CB -0.461 29.944 30.300 0.174 0.000 0.851 120 R HN -0.591 7.661 8.270 0.116 0.087 0.434 121 L N -1.485 119.839 121.223 0.167 0.000 2.083 121 L HA -0.281 4.198 4.340 0.232 0.000 0.209 121 L C 2.214 179.181 176.870 0.160 0.000 1.083 121 L CA 3.242 58.184 54.840 0.170 0.000 0.752 121 L CB -0.386 41.729 42.059 0.093 0.000 0.899 121 L HN -0.592 7.715 8.230 0.128 0.000 0.433 122 L N -0.854 120.434 121.223 0.108 0.000 2.046 122 L HA -0.473 3.912 4.340 0.074 0.000 0.208 122 L C 1.571 178.490 176.870 0.083 0.000 1.077 122 L CA 3.525 58.413 54.840 0.081 0.000 0.747 122 L CB -0.302 41.790 42.059 0.054 0.000 0.896 122 L HN 0.310 8.503 8.230 0.095 0.094 0.432 123 R N -0.913 119.636 120.500 0.081 0.000 2.083 123 R HA -0.434 3.929 4.340 0.039 0.000 0.237 123 R C 2.325 178.614 176.300 -0.018 0.000 1.137 123 R CA 3.593 59.710 56.100 0.029 0.000 0.951 123 R CB -0.329 29.966 30.300 -0.008 0.000 0.851 123 R HN -0.158 8.082 8.270 0.094 0.086 0.434 124 F N -1.585 118.381 119.950 0.026 0.000 2.216 124 F HA -0.270 4.255 4.527 -0.004 0.000 0.300 124 F C 2.090 177.874 175.800 -0.025 0.000 1.085 124 F CA 3.893 61.894 58.000 0.001 0.000 1.326 124 F CB -0.073 38.932 39.000 0.009 0.000 1.027 124 F HN -0.613 7.839 8.300 0.254 0.000 0.497 125 L N -0.622 120.701 121.223 0.167 0.000 2.083 125 L HA -0.437 3.956 4.340 0.088 0.000 0.209 125 L C 1.494 178.375 176.870 0.018 0.000 1.083 125 L CA 3.644 58.534 54.840 0.083 0.000 0.752 125 L CB -0.241 41.858 42.059 0.065 0.000 0.899 125 L HN -0.021 8.207 8.230 0.181 0.111 0.433 126 R N -0.997 119.496 120.500 -0.011 0.000 2.083 126 R HA -0.437 3.876 4.340 -0.045 0.000 0.237 126 R C 2.259 178.452 176.300 -0.178 0.000 1.137 126 R CA 3.403 59.461 56.100 -0.071 0.000 0.951 126 R CB -0.473 29.800 30.300 -0.046 0.000 0.851 126 R HN -0.413 7.752 8.270 0.015 0.114 0.434 127 I N -0.746 119.670 120.570 -0.257 0.000 2.226 127 I HA -0.489 3.354 4.170 -0.546 0.000 0.245 127 I C 1.977 178.003 176.117 -0.152 0.000 1.100 127 I CA 3.965 65.057 61.300 -0.347 0.000 1.374 127 I CB -0.025 37.772 38.000 -0.338 0.000 1.057 127 I HN -0.728 7.360 8.210 -0.204 0.000 0.413 128 L N -1.409 119.788 121.223 -0.043 0.000 2.083 128 L HA -0.373 3.967 4.340 -0.000 0.000 0.209 128 L C 2.121 178.979 176.870 -0.020 0.000 1.083 128 L CA 3.043 57.882 54.840 -0.002 0.000 0.752 128 L CB -0.471 41.614 42.059 0.043 0.000 0.899 128 L HN -0.204 8.021 8.230 -0.008 0.000 0.433 129 L N -0.290 120.913 121.223 -0.032 0.000 2.042 129 L HA -0.416 3.919 4.340 -0.009 0.000 0.210 129 L C 1.693 178.540 176.870 -0.038 0.000 1.076 129 L CA 3.513 58.336 54.840 -0.027 0.000 0.749 129 L CB -0.113 41.927 42.059 -0.031 0.000 0.893 129 L HN 0.330 8.329 8.230 -0.038 0.209 0.432 130 I N -1.194 119.331 120.570 -0.076 0.000 2.226 130 I HA -0.588 3.545 4.170 -0.062 0.000 0.245 130 I C 2.071 178.156 176.117 -0.052 0.000 1.100 130 I CA 4.285 65.537 61.300 -0.079 0.000 1.374 130 I CB -0.078 37.842 38.000 -0.134 0.000 1.057 130 I HN -0.677 7.469 8.210 -0.107 0.000 0.413 131 I N -0.819 119.722 120.570 -0.049 0.000 2.208 131 I HA -0.645 3.510 4.170 -0.025 0.000 0.245 131 I C 1.900 178.020 176.117 0.006 0.000 1.097 131 I CA 4.123 65.410 61.300 -0.021 0.000 1.363 131 I CB -0.383 37.608 38.000 -0.015 0.000 1.051 131 I HN -0.559 7.539 8.210 -0.065 0.074 0.413 132 S N -0.711 114.996 115.700 0.011 0.000 2.359 132 S HA -0.334 4.160 4.470 0.040 0.000 0.224 132 S C 2.482 177.109 174.600 0.046 0.000 1.035 132 S CA 3.451 61.672 58.200 0.034 0.000 1.018 132 S CB -0.057 63.165 63.200 0.036 0.000 0.876 132 S HN -0.179 8.053 8.310 -0.001 0.078 0.448 133 R N 0.693 121.214 120.500 0.034 0.000 2.189 133 R HA -0.189 4.189 4.340 0.064 0.000 0.223 133 R C 2.145 178.490 176.300 0.074 0.000 1.092 133 R CA 2.652 58.782 56.100 0.050 0.000 0.989 133 R CB -0.219 30.099 30.300 0.031 0.000 0.876 133 R HN -0.536 7.743 8.270 0.016 0.000 0.457 134 G N -1.821 107.011 108.800 0.054 0.000 2.475 134 G HA2 -0.311 3.699 3.960 0.084 0.000 0.220 134 G HA3 -0.311 3.726 3.960 0.045 -0.050 0.220 134 G C 0.509 175.490 174.900 0.136 0.000 1.125 134 G CA 2.064 47.212 45.100 0.080 0.000 0.755 134 G HN -0.009 8.130 8.290 0.028 0.167 0.565 135 S N 1.057 116.814 115.700 0.096 0.000 2.368 135 S HA -0.344 4.175 4.470 0.082 0.000 0.225 135 S C 2.037 176.694 174.600 0.094 0.000 1.030 135 S CA 3.754 62.005 58.200 0.086 0.000 0.999 135 S CB -0.248 62.992 63.200 0.066 0.000 0.844 135 S HN -0.438 7.894 8.310 0.076 0.024 0.459 136 K N 2.818 123.282 120.400 0.107 0.000 2.057 136 K HA -0.245 4.116 4.320 0.070 0.000 0.207 136 K C 2.568 179.227 176.600 0.097 0.000 1.049 136 K CA 2.687 59.031 56.287 0.095 0.000 0.931 136 K CB -0.343 32.218 32.500 0.101 0.000 0.714 136 K HN -0.526 7.679 8.250 0.107 0.109 0.440 137 F N 1.903 121.859 119.950 0.010 0.000 2.102 137 F HA -0.363 4.164 4.527 0.001 0.000 0.298 137 F C 1.166 176.969 175.800 0.005 0.000 1.105 137 F CA 3.739 61.741 58.000 0.002 0.000 1.239 137 F CB 0.159 39.154 39.000 -0.007 0.000 0.991 137 F HN -0.659 7.808 8.300 0.278 0.000 0.474 138 L N -2.163 119.153 121.223 0.155 0.000 2.042 138 L HA -0.578 3.785 4.340 0.037 0.000 0.210 138 L C 2.185 179.012 176.870 -0.072 0.000 1.076 138 L CA 3.444 58.313 54.840 0.048 0.000 0.749 138 L CB -0.557 41.569 42.059 0.113 0.000 0.893 138 L HN 0.416 8.818 8.230 0.286 0.000 0.432 139 S N -0.293 115.383 115.700 -0.040 0.000 2.368 139 S HA -0.333 4.116 4.470 -0.035 0.000 0.225 139 S C 1.933 176.477 174.600 -0.094 0.000 1.030 139 S CA 3.320 61.492 58.200 -0.046 0.000 0.999 139 S CB -1.154 62.041 63.200 -0.009 0.000 0.844 139 S HN 0.193 8.506 8.310 0.006 0.000 0.459 140 A N 2.448 125.178 122.820 -0.149 0.000 1.858 140 A HA -0.279 3.979 4.320 -0.103 0.000 0.216 140 A C 2.107 179.558 177.584 -0.221 0.000 1.190 140 A CA 2.922 54.854 52.037 -0.176 0.000 0.617 140 A CB -0.752 18.118 19.000 -0.217 0.000 0.827 140 A HN -0.201 7.785 8.150 -0.147 0.076 0.443 141 I N -1.032 119.318 120.570 -0.366 0.000 2.226 141 I HA -0.477 3.543 4.170 -0.249 0.000 0.245 141 I C 1.819 177.845 176.117 -0.150 0.000 1.100 141 I CA 2.126 63.249 61.300 -0.295 0.000 1.374 141 I CB -0.953 36.807 38.000 -0.400 0.000 1.057 141 I HN -0.237 7.652 8.210 -0.534 0.000 0.413 142 A N -0.055 122.691 122.820 -0.123 0.000 1.873 142 A HA -0.462 3.827 4.320 -0.051 0.000 0.218 142 A C 1.624 179.175 177.584 -0.055 0.000 1.193 142 A CA 3.782 55.780 52.037 -0.066 0.000 0.629 142 A CB -1.034 17.939 19.000 -0.046 0.000 0.826 142 A HN 0.195 8.255 8.150 -0.150 0.000 0.447 143 D N -1.315 119.050 120.400 -0.059 0.000 2.117 143 D HA -0.255 4.364 4.640 -0.035 0.000 0.198 143 D C 1.884 178.157 176.300 -0.045 0.000 0.982 143 D CA 2.561 56.535 54.000 -0.045 0.000 0.828 143 D CB -0.072 40.703 40.800 -0.041 0.000 0.967 143 D HN -0.350 7.978 8.370 -0.071 0.000 0.464 144 A N -0.561 122.223 122.820 -0.061 0.000 1.902 144 A HA -0.295 4.002 4.320 -0.039 0.000 0.217 144 A C 1.916 179.477 177.584 -0.040 0.000 1.181 144 A CA 3.120 55.126 52.037 -0.051 0.000 0.623 144 A CB -0.757 18.201 19.000 -0.069 0.000 0.818 144 A HN 0.284 8.278 8.150 -0.081 0.108 0.443 145 A N -1.586 121.207 122.820 -0.045 0.000 1.883 145 A HA -0.395 3.910 4.320 -0.024 0.000 0.217 145 A C 1.999 179.570 177.584 -0.021 0.000 1.186 145 A CA 3.404 55.424 52.037 -0.030 0.000 0.624 145 A CB -0.820 18.163 19.000 -0.029 0.000 0.822 145 A HN 0.733 8.728 8.150 -0.061 0.119 0.444 146 D N -2.179 118.207 120.400 -0.023 0.000 2.144 146 D HA -0.215 4.416 4.640 -0.015 0.000 0.199 146 D C 2.285 178.575 176.300 -0.017 0.000 0.984 146 D CA 2.556 56.545 54.000 -0.018 0.000 0.834 146 D CB -0.223 40.566 40.800 -0.019 0.000 0.955 146 D HN -0.535 7.817 8.370 -0.029 0.000 0.465 147 K N -2.304 118.084 120.400 -0.019 0.000 2.076 147 K HA -0.131 4.179 4.320 -0.016 0.000 0.204 147 K C 1.935 178.527 176.600 -0.013 0.000 1.051 147 K CA 1.707 57.984 56.287 -0.017 0.000 0.949 147 K CB 0.626 33.114 32.500 -0.020 0.000 0.726 147 K HN -0.375 7.768 8.250 -0.024 0.093 0.443 148 L N -2.403 118.812 121.223 -0.013 0.000 1.973 148 L HA -0.184 4.152 4.340 -0.006 0.000 0.208 148 L C 0.989 177.855 176.870 -0.006 0.000 1.073 148 L CA 1.544 56.379 54.840 -0.008 0.000 0.746 148 L CB 0.804 42.858 42.059 -0.008 0.000 0.891 148 L HN 0.157 8.254 8.230 -0.017 0.123 0.433 149 V N -0.400 119.510 119.914 -0.007 0.000 5.730 149 V HA -0.275 3.843 4.120 -0.003 0.000 0.132 149 V C -1.595 174.498 176.094 -0.002 0.000 0.734 149 V CA -0.156 62.141 62.300 -0.004 0.000 0.496 149 V CB 0.170 31.990 31.823 -0.006 0.000 0.199 149 V HN -0.415 7.672 8.190 -0.009 0.098 0.350 150 P HA 0.062 4.482 4.420 0.000 0.000 0.225 150 P C -0.811 176.490 177.300 0.001 0.000 1.156 150 P CA 0.893 63.993 63.100 0.001 0.000 0.787 150 P CB 0.342 32.043 31.700 0.003 0.000 0.802 151 R N 0.000 120.501 120.500 0.001 0.000 2.786 151 R HA 0.000 4.341 4.340 0.001 0.000 0.208 151 R CA 0.000 56.101 56.100 0.002 0.000 0.921 151 R CB 0.000 30.302 30.300 0.003 0.000 0.687 151 R HN 0.000 8.238 8.270 0.001 0.032 0.535