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 2abo_1_A DATA FIRST_RESID 6 DATA SEQUENCE SGTYWATLIT AFLKTVSKVE ELDCVDSAVL VDVSKIITLT QEFRRHYDSV DATA SEQUENCE YRADYGPALK NWKRDLSKLF TSLFVDVINS GRIVGFFDVG RYVCEEVLCP DATA SEQUENCE GSWTEDHELL NDCMTHFFIE NNLMNHFPLE D 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 6 S HA 0.000 4.550 4.470 0.134 0.000 0.327 6 S C 0.000 174.671 174.600 0.119 0.000 1.055 6 S CA 0.000 58.239 58.200 0.065 0.000 1.107 6 S CB 0.000 63.218 63.200 0.030 0.000 0.593 7 G N 3.379 112.275 108.800 0.159 0.000 3.138 7 G HA2 -0.265 3.721 3.960 0.044 0.000 0.247 7 G HA3 -0.265 3.742 3.960 0.078 0.000 0.247 7 G C 0.747 175.745 174.900 0.163 0.000 1.642 7 G CA 0.113 45.277 45.100 0.106 0.000 1.087 7 G HN 0.521 8.936 8.290 0.208 0.000 0.558 8 T N 4.302 118.947 114.554 0.150 0.000 3.129 8 T HA 0.112 4.559 4.350 0.161 0.000 0.251 8 T C 1.243 176.051 174.700 0.180 0.000 1.117 8 T CA 0.236 62.429 62.100 0.156 0.000 1.034 8 T CB 0.177 69.111 68.868 0.110 0.000 0.968 8 T HN 0.277 8.590 8.240 0.122 0.000 0.526 9 Y N 2.780 123.131 120.300 0.085 0.000 2.298 9 Y HA -0.344 4.205 4.550 -0.001 0.000 0.287 9 Y C 0.430 176.332 175.900 0.004 0.000 1.164 9 Y CA 2.905 61.010 58.100 0.008 0.000 1.229 9 Y CB -0.619 37.803 38.460 -0.063 0.000 0.977 9 Y HN -0.133 8.270 8.280 0.313 0.065 0.538 10 W N -2.384 118.775 121.300 -0.235 0.000 2.678 10 W HA -0.295 4.009 4.660 -0.594 0.000 0.256 10 W C 1.361 177.828 176.519 -0.086 0.000 1.280 10 W CA 1.809 59.009 57.345 -0.241 0.000 1.345 10 W CB -0.092 29.445 29.460 0.127 0.000 1.118 10 W HN -0.582 7.762 8.180 0.333 0.035 0.629 11 A N 1.048 123.967 122.820 0.165 0.000 1.832 11 A HA -0.370 4.075 4.320 0.208 0.000 0.214 11 A C 1.693 179.316 177.584 0.067 0.000 1.200 11 A CA 3.310 55.436 52.037 0.148 0.000 0.610 11 A CB -1.060 18.020 19.000 0.133 0.000 0.842 11 A HN 0.653 8.685 8.150 0.145 0.205 0.444 12 T N 1.269 115.818 114.554 -0.007 0.000 2.699 12 T HA -0.327 4.016 4.350 -0.011 0.000 0.268 12 T C 1.860 176.517 174.700 -0.072 0.000 1.036 12 T CA 4.750 66.827 62.100 -0.039 0.000 1.147 12 T CB -0.240 68.599 68.868 -0.048 0.000 0.862 12 T HN -0.465 7.769 8.240 -0.010 0.000 0.446 13 L N 0.702 121.819 121.223 -0.176 0.000 2.217 13 L HA -0.090 4.166 4.340 -0.140 0.000 0.211 13 L C 0.869 177.778 176.870 0.066 0.000 1.107 13 L CA 2.453 57.182 54.840 -0.184 0.000 0.783 13 L CB -0.304 41.415 42.059 -0.567 0.000 0.919 13 L HN -0.850 7.202 8.230 -0.279 0.010 0.442 14 I N -0.931 119.746 120.570 0.180 0.000 2.226 14 I HA -0.491 4.039 4.170 0.600 0.000 0.245 14 I C 1.665 177.955 176.117 0.289 0.000 1.100 14 I CA 3.998 65.502 61.300 0.339 0.000 1.374 14 I CB -0.012 38.130 38.000 0.236 0.000 1.057 14 I HN 0.191 8.227 8.210 0.110 0.240 0.413 15 T N -0.845 113.802 114.554 0.155 0.000 2.915 15 T HA -0.352 4.092 4.350 0.157 0.000 0.269 15 T C 1.289 175.987 174.700 -0.003 0.000 1.071 15 T CA 2.913 65.057 62.100 0.074 0.000 1.132 15 T CB -1.173 67.677 68.868 -0.032 0.000 0.878 15 T HN -0.084 8.223 8.240 0.113 0.000 0.479 16 A N 2.988 125.826 122.820 0.030 0.000 1.859 16 A HA -0.381 3.890 4.320 -0.081 0.000 0.218 16 A C 0.975 178.602 177.584 0.071 0.000 1.209 16 A CA 3.201 55.241 52.037 0.006 0.000 0.639 16 A CB -1.025 17.987 19.000 0.019 0.000 0.835 16 A HN -0.652 7.406 8.150 0.048 0.121 0.450 17 F N -1.304 118.690 119.950 0.073 0.000 2.250 17 F HA -0.353 4.220 4.527 0.077 0.000 0.301 17 F C 1.536 177.426 175.800 0.150 0.000 1.077 17 F CA 3.045 61.120 58.000 0.126 0.000 1.348 17 F CB 0.059 39.196 39.000 0.228 0.000 1.040 17 F HN -0.828 7.701 8.300 0.382 0.000 0.509 18 L N -0.967 120.368 121.223 0.186 0.000 1.994 18 L HA -0.484 3.964 4.340 0.180 0.000 0.208 18 L C 2.029 178.958 176.870 0.098 0.000 1.071 18 L CA 3.909 58.873 54.840 0.207 0.000 0.745 18 L CB 0.024 42.323 42.059 0.400 0.000 0.892 18 L HN -0.713 7.584 8.230 0.327 0.130 0.431 19 K N -2.715 117.504 120.400 -0.303 0.000 2.098 19 K HA -0.163 3.959 4.320 -0.331 0.000 0.203 19 K C 3.005 179.496 176.600 -0.183 0.000 1.051 19 K CA 2.720 58.736 56.287 -0.451 0.000 0.957 19 K CB -0.143 31.909 32.500 -0.746 0.000 0.738 19 K HN 0.396 8.358 8.250 -0.298 0.109 0.447 20 T N 2.436 116.889 114.554 -0.169 0.000 2.822 20 T HA -0.325 3.966 4.350 -0.100 0.000 0.270 20 T C 1.176 175.800 174.700 -0.127 0.000 1.064 20 T CA 4.054 66.083 62.100 -0.119 0.000 1.131 20 T CB 0.031 68.856 68.868 -0.072 0.000 0.858 20 T HN 0.611 8.636 8.240 -0.170 0.113 0.483 21 V N -5.609 114.186 119.914 -0.198 0.000 2.992 21 V HA 0.058 4.092 4.120 -0.143 0.000 0.250 21 V C 0.022 176.080 176.094 -0.060 0.000 1.090 21 V CA 1.007 63.194 62.300 -0.188 0.000 1.101 21 V CB -0.235 31.346 31.823 -0.403 0.000 0.743 21 V HN -0.773 7.233 8.190 -0.236 0.042 0.468 22 S N -0.390 115.318 115.700 0.013 0.000 2.660 22 S HA -0.061 4.444 4.470 0.058 0.000 0.227 22 S C -0.327 174.279 174.600 0.010 0.000 0.948 22 S CA -0.207 58.029 58.200 0.061 0.000 0.948 22 S CB 0.060 63.352 63.200 0.154 0.000 0.779 22 S HN -0.528 7.669 8.310 0.018 0.124 0.487 23 K N -0.408 119.982 120.400 -0.016 0.000 5.587 23 K HA -0.336 3.964 4.320 -0.034 0.000 0.436 23 K C -2.736 173.848 176.600 -0.027 0.000 1.020 23 K CA 0.977 57.250 56.287 -0.023 0.000 1.212 23 K CB -1.863 30.632 32.500 -0.009 0.000 1.905 23 K HN -0.437 7.700 8.250 -0.029 0.096 0.351 24 V N 2.224 122.106 119.914 -0.053 0.000 2.572 24 V HA 0.047 4.150 4.120 -0.028 0.000 0.274 24 V C -0.644 175.412 176.094 -0.063 0.000 1.075 24 V CA -1.248 61.016 62.300 -0.060 0.000 1.237 24 V CB -0.489 31.261 31.823 -0.120 0.000 1.517 24 V HN 0.220 8.368 8.190 -0.071 0.000 0.616 25 E N 2.059 122.235 120.200 -0.040 0.000 2.604 25 E HA -0.353 3.982 4.350 -0.026 0.000 0.255 25 E C -1.404 175.168 176.600 -0.046 0.000 1.164 25 E CA 0.862 57.241 56.400 -0.035 0.000 0.737 25 E CB -0.778 28.905 29.700 -0.027 0.000 1.317 25 E HN 0.108 8.451 8.360 -0.030 0.000 0.417 26 E N -6.649 113.515 120.200 -0.060 0.000 6.165 26 E HA -0.458 3.850 4.350 -0.070 0.000 0.190 26 E C -0.777 175.773 176.600 -0.084 0.000 1.399 26 E CA 0.258 56.619 56.400 -0.065 0.000 1.382 26 E CB -1.003 28.671 29.700 -0.044 0.000 0.979 26 E HN 0.005 8.281 8.360 -0.062 0.046 0.311 27 L N 0.824 121.973 121.223 -0.122 0.000 2.667 27 L HA -0.148 4.099 4.340 -0.156 0.000 0.278 27 L C 0.283 177.094 176.870 -0.098 0.000 1.217 27 L CA 1.666 56.419 54.840 -0.146 0.000 0.935 27 L CB 0.427 42.361 42.059 -0.208 0.000 1.193 27 L HN -0.002 8.147 8.230 -0.136 0.000 0.493 28 D N 8.130 128.480 120.400 -0.083 0.000 3.168 28 D HA 0.138 4.747 4.640 -0.051 0.000 0.255 28 D C -1.130 175.138 176.300 -0.054 0.000 1.314 28 D CA 0.552 54.517 54.000 -0.057 0.000 0.900 28 D CB -1.510 39.264 40.800 -0.044 0.000 1.072 28 D HN 0.372 8.688 8.370 -0.091 0.000 0.487 29 C N 0.638 119.901 119.300 -0.062 0.000 3.327 29 C HA 0.168 4.606 4.460 -0.037 0.000 0.192 29 C C -2.359 172.602 174.990 -0.048 0.000 1.603 29 C CA -0.211 58.776 59.018 -0.051 0.000 1.222 29 C CB 0.639 28.343 27.740 -0.061 0.000 1.981 29 C HN -0.266 7.844 8.230 -0.074 0.076 0.563 30 V N -5.503 114.388 119.914 -0.039 0.000 3.120 30 V HA 0.338 4.436 4.120 -0.035 0.000 0.303 30 V C -2.454 173.630 176.094 -0.018 0.000 1.238 30 V CA -2.456 59.823 62.300 -0.035 0.000 1.008 30 V CB 2.942 34.737 31.823 -0.046 0.000 1.064 30 V HN -1.029 7.140 8.190 -0.035 0.000 0.434 31 D N 0.127 120.525 120.400 -0.003 0.000 2.360 31 D HA -0.048 4.594 4.640 0.003 0.000 0.242 31 D C 0.881 177.181 176.300 -0.000 0.000 1.184 31 D CA 0.177 54.182 54.000 0.008 0.000 0.930 31 D CB 1.526 42.346 40.800 0.033 0.000 1.161 31 D HN -0.219 8.150 8.370 -0.002 0.000 0.447 32 S N 0.845 116.544 115.700 -0.002 0.000 2.420 32 S HA -0.287 4.179 4.470 -0.006 0.000 0.237 32 S C 0.692 175.290 174.600 -0.003 0.000 1.023 32 S CA 2.921 61.118 58.200 -0.004 0.000 0.991 32 S CB 0.069 63.266 63.200 -0.005 0.000 0.792 32 S HN 0.429 8.738 8.310 -0.001 0.000 0.488 33 A N -0.262 122.558 122.820 0.001 0.000 2.063 33 A HA 0.205 4.525 4.320 -0.000 0.000 0.211 33 A C 1.251 178.836 177.584 0.002 0.000 1.177 33 A CA 2.180 54.219 52.037 0.002 0.000 0.759 33 A CB -0.281 18.718 19.000 -0.001 0.000 0.857 33 A HN -0.521 7.888 8.150 0.004 -0.257 0.468 34 V N -0.356 119.560 119.914 0.004 0.000 2.867 34 V HA -0.346 3.740 4.120 -0.056 0.000 0.260 34 V C 1.454 177.524 176.094 -0.039 0.000 1.099 34 V CA 2.877 65.157 62.300 -0.034 0.000 1.122 34 V CB -0.576 31.217 31.823 -0.049 0.000 0.708 34 V HN 0.026 8.113 8.190 0.014 0.111 0.490 35 L N -0.896 120.316 121.223 -0.018 0.000 2.068 35 L HA -0.324 4.010 4.340 -0.011 0.000 0.204 35 L C 1.999 178.871 176.870 0.003 0.000 1.076 35 L CA 3.375 58.210 54.840 -0.009 0.000 0.753 35 L CB -0.404 41.651 42.059 -0.007 0.000 0.910 35 L HN -0.852 7.308 8.230 -0.012 0.064 0.439 36 V N -0.140 119.776 119.914 0.004 0.000 2.332 36 V HA -0.527 3.605 4.120 0.019 0.000 0.248 36 V C 2.067 178.172 176.094 0.018 0.000 1.055 36 V CA 3.999 66.307 62.300 0.014 0.000 1.038 36 V CB -0.673 31.158 31.823 0.013 0.000 0.651 36 V HN -0.705 7.485 8.190 0.000 0.000 0.450 37 D N -0.468 119.931 120.400 -0.001 0.000 2.133 37 D HA -0.340 4.313 4.640 0.022 0.000 0.195 37 D C 2.533 178.835 176.300 0.003 0.000 0.997 37 D CA 4.427 58.421 54.000 -0.010 0.000 0.840 37 D CB -0.545 40.198 40.800 -0.095 0.000 0.947 37 D HN -0.538 7.818 8.370 -0.012 0.007 0.452 38 V N -1.707 118.219 119.914 0.019 0.000 2.490 38 V HA -0.462 3.720 4.120 0.104 0.000 0.250 38 V C 1.792 177.954 176.094 0.113 0.000 1.061 38 V CA 3.822 66.175 62.300 0.088 0.000 1.064 38 V CB -0.065 31.817 31.823 0.098 0.000 0.670 38 V HN -0.619 7.470 8.190 0.004 0.103 0.461 39 S N -0.020 115.723 115.700 0.072 0.000 2.357 39 S HA -0.255 4.268 4.470 0.088 0.000 0.221 39 S C 1.740 176.386 174.600 0.077 0.000 1.031 39 S CA 3.726 61.971 58.200 0.074 0.000 0.982 39 S CB -0.200 63.030 63.200 0.050 0.000 0.853 39 S HN -0.258 7.929 8.310 0.050 0.152 0.458 40 K N 1.702 122.140 120.400 0.063 0.000 2.001 40 K HA -0.284 4.072 4.320 0.061 0.000 0.208 40 K C 2.545 179.183 176.600 0.062 0.000 1.048 40 K CA 3.067 59.391 56.287 0.063 0.000 0.932 40 K CB -0.125 32.414 32.500 0.065 0.000 0.715 40 K HN -0.449 7.833 8.250 0.054 0.000 0.437 41 I N -0.382 120.211 120.570 0.039 0.000 2.208 41 I HA -0.513 3.656 4.170 -0.002 0.000 0.245 41 I C 1.750 177.871 176.117 0.007 0.000 1.097 41 I CA 3.885 65.160 61.300 -0.040 0.000 1.363 41 I CB -0.117 37.705 38.000 -0.298 0.000 1.051 41 I HN 0.009 8.241 8.210 0.038 0.000 0.413 42 I N 0.521 121.175 120.570 0.139 0.000 2.208 42 I HA -0.538 3.925 4.170 0.489 0.000 0.245 42 I C 2.230 178.470 176.117 0.205 0.000 1.097 42 I CA 4.091 65.566 61.300 0.292 0.000 1.363 42 I CB -0.279 37.890 38.000 0.281 0.000 1.051 42 I HN -0.361 7.924 8.210 0.136 0.007 0.413 43 T N 0.860 115.497 114.554 0.138 0.000 2.720 43 T HA -0.336 4.085 4.350 0.119 0.000 0.268 43 T C 1.918 176.698 174.700 0.134 0.000 1.037 43 T CA 5.276 67.447 62.100 0.118 0.000 1.144 43 T CB -0.227 68.693 68.868 0.086 0.000 0.864 43 T HN -0.506 7.722 8.240 0.119 0.083 0.444 44 L N -1.625 119.674 121.223 0.127 0.000 2.109 44 L HA -0.052 4.387 4.340 0.165 0.000 0.207 44 L C 2.560 179.571 176.870 0.235 0.000 1.086 44 L CA 2.879 57.815 54.840 0.159 0.000 0.760 44 L CB -0.419 41.705 42.059 0.107 0.000 0.910 44 L HN -0.752 7.441 8.230 0.102 0.099 0.437 45 T N -0.398 114.279 114.554 0.205 0.000 2.708 45 T HA -0.378 4.111 4.350 0.232 0.000 0.266 45 T C 2.238 177.118 174.700 0.300 0.000 1.037 45 T CA 3.986 66.242 62.100 0.260 0.000 1.146 45 T CB -0.789 68.281 68.868 0.336 0.000 0.865 45 T HN 0.067 8.315 8.240 0.161 0.089 0.435 46 Q N 0.780 120.734 119.800 0.256 0.000 2.050 46 Q HA -0.352 4.109 4.340 0.202 0.000 0.202 46 Q C 2.399 178.507 176.000 0.180 0.000 0.980 46 Q CA 3.970 59.893 55.803 0.200 0.000 0.840 46 Q CB -0.389 28.442 28.738 0.155 0.000 0.898 46 Q HN 0.301 8.720 8.270 0.249 0.000 0.424 47 E N -0.172 120.139 120.200 0.185 0.000 2.110 47 E HA -0.298 4.118 4.350 0.110 0.000 0.193 47 E C 2.207 178.936 176.600 0.216 0.000 0.988 47 E CA 2.876 59.373 56.400 0.163 0.000 0.804 47 E CB -0.136 29.653 29.700 0.149 0.000 0.745 47 E HN -0.558 7.915 8.360 0.187 0.000 0.458 48 F N 0.498 120.543 119.950 0.159 0.000 2.146 48 F HA -0.335 4.418 4.527 0.377 0.000 0.298 48 F C 1.690 177.554 175.800 0.108 0.000 1.096 48 F CA 3.550 61.687 58.000 0.228 0.000 1.275 48 F CB 0.151 39.269 39.000 0.195 0.000 1.008 48 F HN -0.004 8.452 8.300 0.415 0.093 0.480 49 R N -0.762 119.928 120.500 0.316 0.000 2.075 49 R HA -0.369 3.936 4.340 -0.058 0.000 0.232 49 R C 1.519 177.804 176.300 -0.025 0.000 1.126 49 R CA 2.946 59.096 56.100 0.082 0.000 0.963 49 R CB -0.024 30.350 30.300 0.124 0.000 0.858 49 R HN -0.343 8.049 8.270 0.337 0.080 0.435 50 R N -4.181 116.332 120.500 0.021 0.000 2.062 50 R HA -0.277 4.123 4.340 -0.056 -0.093 0.231 50 R C 1.479 177.715 176.300 -0.106 0.000 1.136 50 R CA 2.910 58.984 56.100 -0.043 0.000 0.948 50 R CB -0.021 30.261 30.300 -0.030 0.000 0.845 50 R HN -0.330 7.989 8.270 0.082 0.000 0.430 51 H N -2.653 116.301 119.070 -0.193 0.000 2.253 51 H HA -0.147 4.225 4.556 -0.308 0.000 0.299 51 H C 1.349 176.391 175.328 -0.476 0.000 1.064 51 H CA 2.911 58.736 56.048 -0.372 0.000 1.264 51 H CB 1.130 30.579 29.762 -0.521 0.000 1.371 51 H HN -0.118 8.075 8.280 0.035 0.108 0.493 52 Y N -1.941 118.237 120.300 -0.203 0.000 2.613 52 Y HA -0.120 4.297 4.550 -0.220 0.000 0.354 52 Y C -0.734 174.879 175.900 -0.478 0.000 1.063 52 Y CA 0.691 58.587 58.100 -0.340 0.000 1.384 52 Y CB -1.583 36.565 38.460 -0.519 0.000 1.199 52 Y HN -0.333 7.754 8.280 -0.174 0.089 0.517 53 D N 3.583 123.855 120.400 -0.214 0.000 2.680 53 D HA 0.114 4.481 4.640 -0.455 0.000 0.295 53 D C 1.123 177.364 176.300 -0.099 0.000 1.097 53 D CA 1.222 55.074 54.000 -0.247 0.000 0.952 53 D CB 1.990 42.695 40.800 -0.159 0.000 1.491 53 D HN -0.329 7.963 8.370 -0.131 0.000 0.486 54 S N 1.439 117.117 115.700 -0.038 0.000 2.387 54 S HA -0.133 4.348 4.470 0.019 0.000 0.226 54 S C 1.761 176.408 174.600 0.078 0.000 1.026 54 S CA 2.282 60.493 58.200 0.018 0.000 0.972 54 S CB 0.045 63.249 63.200 0.008 0.000 0.814 54 S HN 0.233 8.510 8.310 -0.056 0.000 0.477 55 V N 2.122 122.102 119.914 0.110 0.000 2.759 55 V HA -0.290 3.923 4.120 0.154 0.000 0.256 55 V C 1.903 178.161 176.094 0.273 0.000 1.080 55 V CA 2.869 65.282 62.300 0.188 0.000 1.101 55 V CB -0.588 31.386 31.823 0.253 0.000 0.698 55 V HN 0.008 8.245 8.190 0.078 0.000 0.477 56 Y N 0.306 120.590 120.300 -0.027 0.000 2.483 56 Y HA -0.264 4.134 4.550 -0.253 0.000 0.291 56 Y C 1.076 177.030 175.900 0.089 0.000 1.143 56 Y CA 0.332 58.340 58.100 -0.154 0.000 1.289 56 Y CB -1.090 37.127 38.460 -0.404 0.000 0.983 56 Y HN -0.891 7.351 8.280 0.200 0.159 0.556 57 R N -1.018 119.607 120.500 0.208 0.000 2.200 57 R HA -0.470 3.950 4.340 0.132 0.000 0.234 57 R C 1.746 178.136 176.300 0.150 0.000 1.127 57 R CA 2.198 58.386 56.100 0.147 0.000 0.989 57 R CB -0.224 30.137 30.300 0.101 0.000 0.869 57 R HN -0.533 7.678 8.270 0.185 0.170 0.459 58 A N -0.880 122.056 122.820 0.193 0.000 1.877 58 A HA -0.256 4.129 4.320 0.108 0.000 0.218 58 A C 0.142 177.776 177.584 0.083 0.000 1.301 58 A CA 2.516 54.642 52.037 0.148 0.000 0.699 58 A CB -0.034 19.084 19.000 0.197 0.000 0.844 58 A HN -0.380 7.752 8.150 0.234 0.158 0.464 59 D N -6.059 114.373 120.400 0.053 0.000 3.404 59 D HA 0.039 4.665 4.640 -0.022 0.000 0.329 59 D C -1.041 175.116 176.300 -0.239 0.000 1.421 59 D CA -0.035 53.915 54.000 -0.084 0.000 0.742 59 D CB -0.512 40.206 40.800 -0.136 0.000 1.290 59 D HN -0.221 8.246 8.370 0.162 0.000 0.600 60 Y N -0.532 119.685 120.300 -0.138 0.000 2.839 60 Y HA 0.176 4.606 4.550 -0.200 0.000 0.361 60 Y C -0.291 175.563 175.900 -0.078 0.000 1.008 60 Y CA -0.028 57.947 58.100 -0.209 0.000 1.534 60 Y CB -0.332 37.835 38.460 -0.489 0.000 1.395 60 Y HN -0.445 7.941 8.280 0.177 0.000 0.534 61 G N -0.617 108.217 108.800 0.056 0.000 2.892 61 G HA2 -0.010 4.037 3.960 0.144 0.000 0.184 61 G HA3 -0.010 3.998 3.960 0.080 0.000 0.184 61 G C -1.591 173.341 174.900 0.054 0.000 1.238 61 G CA 0.340 45.492 45.100 0.087 0.000 0.722 61 G HN -0.241 7.969 8.290 -0.010 0.074 0.777 62 P HA -0.148 4.283 4.420 0.017 0.000 0.216 62 P C 1.180 178.480 177.300 -0.000 0.000 1.150 62 P CA 2.021 65.126 63.100 0.008 0.000 0.843 62 P CB -0.219 31.477 31.700 -0.007 0.000 0.787 63 A N -3.564 119.240 122.820 -0.027 0.000 2.016 63 A HA -0.067 4.235 4.320 -0.031 0.000 0.217 63 A C 1.565 179.160 177.584 0.018 0.000 1.162 63 A CA 2.211 54.225 52.037 -0.039 0.000 0.662 63 A CB -0.442 18.489 19.000 -0.114 0.000 0.812 63 A HN 0.233 8.342 8.150 -0.047 0.013 0.450 64 L N -4.720 116.535 121.223 0.053 0.000 2.599 64 L HA -0.023 4.422 4.340 0.174 0.000 0.230 64 L C -0.082 176.915 176.870 0.211 0.000 1.141 64 L CA 0.133 55.055 54.840 0.136 0.000 0.877 64 L CB -1.629 40.506 42.059 0.127 0.000 1.009 64 L HN -0.631 7.485 8.230 0.036 0.136 0.447 65 K N -2.427 118.042 120.400 0.114 0.000 2.167 65 K HA -0.108 4.267 4.320 0.092 0.000 0.203 65 K C 0.389 177.003 176.600 0.022 0.000 1.052 65 K CA 1.544 57.874 56.287 0.073 0.000 0.956 65 K CB 0.459 32.978 32.500 0.032 0.000 0.735 65 K HN -0.648 7.449 8.250 0.073 0.198 0.451 66 N N -2.028 116.671 118.700 -0.002 0.000 2.451 66 N HA 0.243 4.869 4.740 -0.190 0.000 0.271 66 N C 0.426 175.850 175.510 -0.145 0.000 1.410 66 N CA -0.423 52.559 53.050 -0.114 0.000 0.884 66 N CB 1.104 39.537 38.487 -0.090 0.000 1.332 66 N HN -0.630 7.771 8.380 0.034 0.000 0.498 67 W N -1.819 119.405 121.300 -0.127 0.000 2.424 67 W HA -0.206 4.524 4.660 -0.165 -0.169 0.264 67 W C -0.488 175.942 176.519 -0.148 0.000 1.229 67 W CA 2.115 59.363 57.345 -0.161 0.000 1.208 67 W CB -0.873 28.466 29.460 -0.203 0.000 1.127 67 W HN -0.791 7.498 8.180 0.182 0.000 0.588 68 K N -2.223 117.521 120.400 -1.092 0.000 2.155 68 K HA -0.223 3.292 4.320 -1.341 0.000 0.203 68 K C 1.438 177.760 176.600 -0.464 0.000 1.052 68 K CA 2.102 57.747 56.287 -1.071 0.000 0.948 68 K CB -0.367 31.506 32.500 -1.044 0.000 0.728 68 K HN -0.297 7.238 8.250 -1.091 0.060 0.448 69 R N -2.569 117.740 120.500 -0.319 0.000 2.365 69 R HA 0.064 4.307 4.340 -0.163 0.000 0.223 69 R C -1.067 175.173 176.300 -0.101 0.000 0.899 69 R CA 0.704 56.699 56.100 -0.176 0.000 1.059 69 R CB 1.402 31.612 30.300 -0.149 0.000 1.086 69 R HN -0.387 7.538 8.270 -0.346 0.138 0.522 70 D N 0.199 120.545 120.400 -0.091 0.000 3.118 70 D HA 0.243 4.878 4.640 -0.007 0.000 0.286 70 D C -0.885 175.418 176.300 0.005 0.000 1.255 70 D CA -0.412 53.572 54.000 -0.027 0.000 0.748 70 D CB 0.956 41.738 40.800 -0.029 0.000 1.332 70 D HN 0.125 8.229 8.370 -0.145 0.180 0.575 71 L N 2.874 124.121 121.223 0.040 0.000 2.049 71 L HA -0.011 4.382 4.340 0.102 0.008 0.203 71 L C 0.982 177.742 176.870 -0.184 0.000 1.074 71 L CA 3.111 57.978 54.840 0.046 0.000 0.749 71 L CB -0.033 42.151 42.059 0.210 0.000 0.907 71 L HN 0.374 8.624 8.230 0.034 0.000 0.439 72 S N -1.531 114.189 115.700 0.034 0.000 2.447 72 S HA -0.369 4.234 4.470 0.221 0.000 0.233 72 S C 1.448 176.079 174.600 0.052 0.000 1.006 72 S CA 2.232 60.533 58.200 0.170 0.000 0.957 72 S CB -0.522 62.937 63.200 0.432 0.000 0.773 72 S HN -0.570 7.814 8.310 0.123 0.000 0.507 73 K N -0.409 119.995 120.400 0.007 0.000 2.218 73 K HA -0.242 4.116 4.320 0.063 0.000 0.205 73 K C 1.388 177.938 176.600 -0.084 0.000 1.046 73 K CA 2.514 58.800 56.287 -0.002 0.000 0.933 73 K CB -0.379 32.113 32.500 -0.014 0.000 0.728 73 K HN 0.066 8.285 8.250 0.011 0.038 0.454 74 L N -2.872 118.211 121.223 -0.235 0.000 2.270 74 L HA -0.034 4.156 4.340 -0.250 0.000 0.210 74 L C 1.461 178.148 176.870 -0.305 0.000 1.104 74 L CA 1.683 56.324 54.840 -0.331 0.000 0.804 74 L CB 0.256 42.034 42.059 -0.468 0.000 0.937 74 L HN -0.731 7.293 8.230 -0.291 0.031 0.450 75 F N -1.412 118.360 119.950 -0.295 0.000 2.604 75 F HA -0.090 4.143 4.527 -0.491 0.000 0.298 75 F C 1.266 176.823 175.800 -0.404 0.000 1.131 75 F CA 1.298 58.915 58.000 -0.639 0.000 1.457 75 F CB -1.303 36.897 39.000 -1.334 0.000 1.095 75 F HN -0.257 7.663 8.300 -0.419 0.129 0.574 76 T N -0.441 114.191 114.554 0.130 0.000 2.867 76 T HA -0.317 4.387 4.350 0.590 0.000 0.268 76 T C 0.616 175.439 174.700 0.205 0.000 1.057 76 T CA 3.326 65.607 62.100 0.302 0.000 1.136 76 T CB -0.561 68.424 68.868 0.195 0.000 0.874 76 T HN -0.567 7.638 8.240 0.047 0.063 0.466 77 S N -0.484 115.264 115.700 0.081 0.000 2.399 77 S HA -0.194 4.300 4.470 0.040 0.000 0.231 77 S C 1.396 176.069 174.600 0.122 0.000 1.022 77 S CA 2.576 60.804 58.200 0.047 0.000 0.983 77 S CB 0.066 63.231 63.200 -0.058 0.000 0.803 77 S HN -0.560 7.737 8.310 0.016 0.022 0.480 78 L N -0.544 120.792 121.223 0.188 0.000 2.017 78 L HA -0.259 4.201 4.340 0.200 0.000 0.208 78 L C 1.479 178.568 176.870 0.364 0.000 1.073 78 L CA 2.403 57.400 54.840 0.260 0.000 0.745 78 L CB -0.001 42.233 42.059 0.292 0.000 0.894 78 L HN -0.992 7.213 8.230 0.159 0.121 0.432 79 F N -2.356 117.746 119.950 0.252 0.000 2.640 79 F HA 0.018 4.625 4.527 0.134 0.000 0.331 79 F C -1.484 174.387 175.800 0.118 0.000 1.200 79 F CA -1.129 56.977 58.000 0.177 0.000 1.278 79 F CB -1.872 37.233 39.000 0.175 0.000 1.571 79 F HN -0.689 7.967 8.300 0.594 0.000 0.576 80 V N 0.939 120.852 119.914 -0.003 0.000 3.307 80 V HA -0.023 3.977 4.120 -0.200 0.000 0.244 80 V C -0.423 175.590 176.094 -0.135 0.000 1.196 80 V CA 1.066 63.300 62.300 -0.110 0.000 1.132 80 V CB 2.298 34.111 31.823 -0.017 0.000 0.875 80 V HN -0.434 7.766 8.190 0.115 0.058 0.468 81 D N -1.936 118.437 120.400 -0.046 0.000 2.181 81 D HA 0.051 4.650 4.640 -0.069 0.000 0.282 81 D C -0.925 175.400 176.300 0.041 0.000 1.244 81 D CA 0.839 54.824 54.000 -0.024 0.000 1.190 81 D CB 1.946 42.743 40.800 -0.004 0.000 1.845 81 D HN 0.186 8.570 8.370 0.024 0.000 0.485 82 V N -1.438 118.526 119.914 0.082 0.000 2.349 82 V HA 0.301 4.483 4.120 0.103 0.000 0.284 82 V C -1.849 174.340 176.094 0.157 0.000 1.014 82 V CA -0.640 61.724 62.300 0.106 0.000 0.826 82 V CB -0.098 31.770 31.823 0.076 0.000 1.009 82 V HN -0.224 8.013 8.190 0.079 0.000 0.431 83 I N 3.484 124.173 120.570 0.199 0.000 3.864 83 I HA 0.024 4.329 4.170 0.227 0.000 0.326 83 I C -1.195 175.004 176.117 0.136 0.000 1.444 83 I CA -1.068 60.359 61.300 0.211 0.000 1.195 83 I CB 0.194 38.346 38.000 0.253 0.000 1.124 83 I HN 0.253 8.580 8.210 0.195 0.000 0.407 84 N N 0.167 118.929 118.700 0.103 0.000 2.344 84 N HA -0.109 4.662 4.740 0.051 0.000 0.236 84 N C 0.883 176.434 175.510 0.068 0.000 1.279 84 N CA 0.636 53.727 53.050 0.068 0.000 0.882 84 N CB 0.422 38.940 38.487 0.052 0.000 1.110 84 N HN -0.634 7.712 8.380 0.106 0.097 0.436 85 S N 2.263 117.983 115.700 0.032 0.000 2.372 85 S HA -0.376 4.072 4.470 -0.037 0.000 0.227 85 S C 1.981 176.586 174.600 0.008 0.000 1.044 85 S CA 3.834 62.019 58.200 -0.025 0.000 1.050 85 S CB -0.229 62.922 63.200 -0.081 0.000 0.901 85 S HN 0.381 8.705 8.310 0.024 0.000 0.447 86 G N 1.016 109.847 108.800 0.050 0.000 2.476 86 G HA2 -0.255 3.791 3.960 0.143 0.000 0.218 86 G HA3 -0.255 3.764 3.960 0.099 0.000 0.218 86 G C 1.313 176.326 174.900 0.188 0.000 1.164 86 G CA 1.758 46.929 45.100 0.119 0.000 0.768 86 G HN 0.281 8.592 8.290 0.038 0.002 0.560 87 R N -0.015 120.567 120.500 0.137 0.000 2.148 87 R HA -0.204 4.243 4.340 0.178 0.000 0.223 87 R C 2.524 178.905 176.300 0.134 0.000 1.088 87 R CA 2.186 58.375 56.100 0.149 0.000 0.985 87 R CB -0.211 30.171 30.300 0.136 0.000 0.880 87 R HN -0.795 7.462 8.270 0.107 0.078 0.451 88 I N 0.582 121.232 120.570 0.133 0.000 2.394 88 I HA -0.466 3.821 4.170 0.195 0.000 0.251 88 I C 1.508 177.737 176.117 0.187 0.000 1.136 88 I CA 3.585 64.991 61.300 0.176 0.000 1.425 88 I CB -0.334 37.788 38.000 0.202 0.000 1.079 88 I HN 0.136 8.284 8.210 0.115 0.132 0.425 89 V N -0.121 119.840 119.914 0.079 0.000 2.317 89 V HA -0.533 3.677 4.120 0.150 0.000 0.251 89 V C 1.788 177.745 176.094 -0.228 0.000 1.065 89 V CA 4.771 67.065 62.300 -0.010 0.000 1.049 89 V CB -1.568 30.277 31.823 0.038 0.000 0.651 89 V HN -0.024 8.097 8.190 0.083 0.119 0.450 90 G N -1.122 107.399 108.800 -0.465 0.000 2.507 90 G HA2 -0.371 3.202 3.960 -0.645 0.000 0.221 90 G HA3 -0.371 3.476 3.960 -0.189 0.000 0.221 90 G C 1.097 176.004 174.900 0.012 0.000 1.119 90 G CA 2.127 47.015 45.100 -0.353 0.000 0.751 90 G HN -0.480 7.566 8.290 -0.396 0.007 0.574 91 F N 3.194 123.118 119.950 -0.044 0.000 2.043 91 F HA -0.379 4.254 4.527 0.177 0.000 0.297 91 F C 1.200 176.920 175.800 -0.134 0.000 1.121 91 F CA 3.933 61.880 58.000 -0.087 0.000 1.199 91 F CB 0.255 39.029 39.000 -0.376 0.000 0.968 91 F HN -0.024 8.260 8.300 0.219 0.148 0.478 92 F N -2.920 116.992 119.950 -0.064 0.000 2.163 92 F HA -0.265 4.022 4.527 -0.401 0.000 0.297 92 F C 2.266 177.965 175.800 -0.168 0.000 1.094 92 F CA 2.975 60.771 58.000 -0.340 0.000 1.290 92 F CB -0.078 38.595 39.000 -0.546 0.000 1.017 92 F HN -0.816 7.722 8.300 0.397 0.000 0.483 93 D N -0.207 120.253 120.400 0.100 0.000 2.123 93 D HA -0.390 4.433 4.640 0.305 0.000 0.196 93 D C 2.313 178.773 176.300 0.266 0.000 0.992 93 D CA 3.208 57.316 54.000 0.181 0.000 0.833 93 D CB -0.225 40.556 40.800 -0.032 0.000 0.954 93 D HN 0.294 8.594 8.370 0.055 0.104 0.455 94 V N -0.529 119.490 119.914 0.176 0.000 2.332 94 V HA -0.487 3.847 4.120 0.357 0.000 0.248 94 V C 1.688 177.848 176.094 0.110 0.000 1.055 94 V CA 4.280 66.698 62.300 0.196 0.000 1.038 94 V CB -0.240 31.621 31.823 0.063 0.000 0.651 94 V HN 0.383 8.507 8.190 0.092 0.120 0.450 95 G N -3.362 105.507 108.800 0.115 0.000 2.450 95 G HA2 -0.398 3.500 3.960 -0.104 0.000 0.220 95 G HA3 -0.398 3.742 3.960 0.300 0.000 0.220 95 G C 0.455 175.418 174.900 0.105 0.000 1.130 95 G CA 1.812 46.979 45.100 0.112 0.000 0.760 95 G HN 0.322 8.583 8.290 0.109 0.094 0.557 96 R N -0.193 120.471 120.500 0.273 0.000 2.161 96 R HA -0.200 4.135 4.340 -0.008 0.000 0.213 96 R C 1.078 177.457 176.300 0.131 0.000 1.055 96 R CA 2.596 58.791 56.100 0.157 0.000 0.996 96 R CB 0.162 30.651 30.300 0.316 0.000 0.901 96 R HN -0.481 7.923 8.270 0.451 0.137 0.456 97 Y N -0.704 119.635 120.300 0.064 0.000 2.263 97 Y HA -0.203 4.382 4.550 0.059 0.000 0.292 97 Y C 0.753 176.615 175.900 -0.064 0.000 1.130 97 Y CA 1.904 60.027 58.100 0.038 0.000 1.179 97 Y CB -0.162 38.361 38.460 0.106 0.000 0.998 97 Y HN -0.842 7.512 8.280 0.307 0.110 0.532 98 V N -1.726 117.795 119.914 -0.655 0.000 2.878 98 V HA -0.270 3.181 4.120 -1.115 0.000 0.250 98 V C 1.468 177.258 176.094 -0.506 0.000 1.075 98 V CA 3.165 64.938 62.300 -0.878 0.000 1.096 98 V CB -0.610 30.545 31.823 -1.112 0.000 0.724 98 V HN 0.046 8.014 8.190 -0.370 0.000 0.467 99 C N -2.353 116.775 119.300 -0.287 0.000 2.495 99 C HA -0.191 4.196 4.460 -0.123 0.000 0.275 99 C C -0.463 174.502 174.990 -0.042 0.000 1.392 99 C CA 2.875 61.828 59.018 -0.108 0.000 1.766 99 C CB 0.765 28.500 27.740 -0.009 0.000 1.933 99 C HN -0.648 7.353 8.230 -0.239 0.085 0.519 100 E N -2.731 117.434 120.200 -0.058 0.000 3.846 100 E HA 0.158 4.512 4.350 0.006 0.000 0.216 100 E C -1.414 175.186 176.600 0.000 0.000 1.092 100 E CA -0.332 56.066 56.400 -0.003 0.000 1.370 100 E CB -0.890 28.828 29.700 0.031 0.000 1.227 100 E HN -0.651 7.619 8.360 -0.092 0.035 0.442 101 E N -1.812 118.356 120.200 -0.053 0.000 1.448 101 E HA -0.046 4.314 4.350 0.016 0.000 0.223 101 E C -0.901 175.653 176.600 -0.077 0.000 1.059 101 E CA 1.292 57.675 56.400 -0.029 0.000 1.247 101 E CB 1.561 31.285 29.700 0.041 0.000 4.496 101 E HN 0.055 8.362 8.360 -0.089 0.000 0.768 102 V N -2.081 117.719 119.914 -0.189 0.000 3.523 102 V HA 0.054 4.130 4.120 -0.072 0.000 0.255 102 V C -0.649 175.376 176.094 -0.115 0.000 1.226 102 V CA 1.130 63.340 62.300 -0.151 0.000 1.092 102 V CB 1.476 33.152 31.823 -0.245 0.000 0.817 102 V HN -0.470 7.548 8.190 -0.287 0.000 0.458 103 L N 0.578 121.698 121.223 -0.172 0.000 2.345 103 L HA 0.260 4.508 4.340 -0.153 0.000 0.274 103 L C -1.078 175.784 176.870 -0.014 0.000 0.999 103 L CA -1.594 53.133 54.840 -0.189 0.000 0.849 103 L CB 1.104 42.846 42.059 -0.528 0.000 1.220 103 L HN -0.192 7.915 8.230 -0.204 0.000 0.422 104 C N 6.398 125.717 119.300 0.032 0.000 2.634 104 C HA -0.009 4.485 4.460 0.056 0.000 0.418 104 C C -1.130 173.960 174.990 0.166 0.000 1.373 104 C CA 0.167 59.233 59.018 0.079 0.000 1.756 104 C CB -0.999 26.773 27.740 0.054 0.000 2.589 104 C HN 0.672 8.902 8.230 -0.001 0.000 0.602 105 P HA 0.026 4.553 4.420 0.077 -0.060 0.302 105 P C 0.296 177.624 177.300 0.045 0.000 1.301 105 P CA -0.366 62.780 63.100 0.078 0.000 0.745 105 P CB 0.722 32.450 31.700 0.047 0.000 1.331 106 G N -2.806 106.003 108.800 0.015 0.000 2.179 106 G HA2 -0.447 3.592 3.960 0.009 0.000 0.260 106 G HA3 -0.447 3.527 3.960 0.024 0.000 0.260 106 G C -0.856 174.056 174.900 0.020 0.000 0.977 106 G CA 0.158 45.268 45.100 0.017 0.000 0.641 106 G HN 0.004 8.296 8.290 0.004 0.000 0.533 107 S N -2.315 113.389 115.700 0.006 0.000 2.583 107 S HA 0.035 4.539 4.470 0.056 0.000 0.294 107 S C -1.543 173.042 174.600 -0.026 0.000 1.121 107 S CA -0.642 57.580 58.200 0.037 0.000 0.910 107 S CB 1.691 64.931 63.200 0.067 0.000 1.102 107 S HN -0.499 7.721 8.310 -0.035 0.069 0.451 108 W N 7.405 128.596 121.300 -0.182 0.000 2.136 108 W HA 0.085 4.382 4.660 -0.606 0.000 0.436 108 W C -0.173 176.424 176.519 0.130 0.000 0.624 108 W CA -1.351 55.890 57.345 -0.173 0.000 2.276 108 W CB -0.641 28.758 29.460 -0.103 0.000 1.277 108 W HN 0.630 8.943 8.180 0.222 0.000 0.595 109 T N -0.575 114.107 114.554 0.212 0.000 2.779 109 T HA -0.297 4.107 4.350 0.091 0.000 0.348 109 T C 1.186 175.879 174.700 -0.012 0.000 1.090 109 T CA 0.982 63.147 62.100 0.108 0.000 1.111 109 T CB 0.957 69.875 68.868 0.083 0.000 1.026 109 T HN -0.567 7.747 8.240 0.267 0.086 0.547 110 E N 0.782 120.966 120.200 -0.028 0.000 2.233 110 E HA -0.415 4.104 4.350 -0.021 -0.182 0.199 110 E C 1.465 177.978 176.600 -0.145 0.000 1.004 110 E CA 3.290 59.653 56.400 -0.063 0.000 0.819 110 E CB -0.204 29.459 29.700 -0.061 0.000 0.738 110 E HN 0.463 8.818 8.360 -0.008 0.000 0.478 111 D N -1.361 118.925 120.400 -0.191 0.000 2.077 111 D HA -0.225 4.218 4.640 -0.329 0.000 0.193 111 D C 2.557 178.751 176.300 -0.176 0.000 0.989 111 D CA 2.742 56.596 54.000 -0.242 0.000 0.831 111 D CB -0.629 40.028 40.800 -0.239 0.000 0.979 111 D HN -0.699 7.539 8.370 -0.149 0.042 0.449 112 H N 0.036 118.837 119.070 -0.449 0.000 2.400 112 H HA -0.402 3.768 4.556 -0.642 0.000 0.295 112 H C 2.301 177.159 175.328 -0.785 0.000 1.118 112 H CA 3.911 59.337 56.048 -1.036 0.000 1.256 112 H CB -0.491 27.800 29.762 -2.453 0.000 1.365 112 H HN -0.505 7.401 8.280 -0.623 0.000 0.502 113 E N -0.929 119.016 120.200 -0.425 0.000 2.085 113 E HA -0.414 4.230 4.350 0.490 0.000 0.194 113 E C 2.301 178.992 176.600 0.152 0.000 0.994 113 E CA 2.648 59.114 56.400 0.111 0.000 0.801 113 E CB -0.332 29.450 29.700 0.137 0.000 0.743 113 E HN -0.694 7.345 8.360 -0.506 0.017 0.453 114 L N -2.377 118.895 121.223 0.082 0.000 2.089 114 L HA -0.311 4.071 4.340 0.071 0.000 0.213 114 L C 2.227 179.282 176.870 0.309 0.000 1.079 114 L CA 2.703 57.624 54.840 0.135 0.000 0.758 114 L CB -1.678 40.325 42.059 -0.094 0.000 0.891 114 L HN 0.337 8.441 8.230 -0.016 0.116 0.433 115 L N -2.430 119.006 121.223 0.356 0.000 1.976 115 L HA -0.478 3.986 4.340 0.206 0.000 0.209 115 L C 2.044 179.066 176.870 0.254 0.000 1.071 115 L CA 3.560 58.532 54.840 0.220 0.000 0.746 115 L CB -0.785 41.292 42.059 0.030 0.000 0.890 115 L HN -0.404 7.906 8.230 0.326 0.115 0.432 116 N N -1.842 117.049 118.700 0.318 0.000 2.142 116 N HA -0.391 4.507 4.740 0.262 0.000 0.186 116 N C 1.973 177.647 175.510 0.274 0.000 1.023 116 N CA 3.408 56.648 53.050 0.316 0.000 0.852 116 N CB -0.276 38.459 38.487 0.414 0.000 0.998 116 N HN -0.668 7.934 8.380 0.370 0.000 0.424 117 D N 0.253 120.806 120.400 0.255 0.000 2.123 117 D HA -0.257 4.498 4.640 0.190 0.000 0.196 117 D C 2.255 178.700 176.300 0.242 0.000 0.992 117 D CA 3.730 57.852 54.000 0.204 0.000 0.833 117 D CB 0.148 41.033 40.800 0.142 0.000 0.954 117 D HN 0.593 9.006 8.370 0.265 0.117 0.455 118 C N -1.921 117.556 119.300 0.295 0.000 2.518 118 C HA -0.153 4.568 4.460 0.434 0.000 0.283 118 C C 1.643 176.943 174.990 0.517 0.000 1.351 118 C CA 2.903 62.168 59.018 0.411 0.000 1.745 118 C CB 1.184 29.147 27.740 0.373 0.000 2.107 118 C HN -0.421 7.968 8.230 0.279 0.008 0.502 119 M N 0.784 120.654 119.600 0.450 0.000 2.088 119 M HA -0.546 4.025 4.480 0.153 0.000 0.256 119 M C 2.128 178.667 176.300 0.398 0.000 1.071 119 M CA 4.521 60.008 55.300 0.311 0.000 1.097 119 M CB -0.623 32.010 32.600 0.054 0.000 1.315 119 M HN 0.780 9.182 8.290 0.383 0.117 0.406 120 T N -0.916 113.837 114.554 0.331 0.000 2.812 120 T HA -0.303 4.245 4.350 0.330 0.000 0.264 120 T C 1.479 176.358 174.700 0.300 0.000 1.042 120 T CA 4.162 66.446 62.100 0.307 0.000 1.140 120 T CB -0.362 68.657 68.868 0.253 0.000 0.870 120 T HN -0.460 7.961 8.240 0.301 0.000 0.445 121 H N 3.010 122.216 119.070 0.227 0.000 2.431 121 H HA -0.346 4.289 4.556 0.131 0.000 0.297 121 H C 1.981 177.430 175.328 0.202 0.000 1.115 121 H CA 3.567 59.729 56.048 0.189 0.000 1.277 121 H CB 0.132 30.013 29.762 0.197 0.000 1.372 121 H HN -0.615 7.917 8.280 0.420 0.000 0.516 122 F N 0.723 120.714 119.950 0.069 0.000 2.104 122 F HA -0.243 4.210 4.527 -0.124 0.000 0.288 122 F C 1.062 176.806 175.800 -0.092 0.000 1.107 122 F CA 2.214 60.205 58.000 -0.015 0.000 1.208 122 F CB 0.378 39.476 39.000 0.163 0.000 1.033 122 F HN 0.210 8.788 8.300 0.498 0.021 0.478 123 F N 0.562 120.477 119.950 -0.057 0.000 2.111 123 F HA -0.515 3.680 4.527 -0.553 0.000 0.300 123 F C 1.475 177.032 175.800 -0.405 0.000 1.088 123 F CA 2.802 60.554 58.000 -0.413 0.000 1.243 123 F CB -0.368 38.343 39.000 -0.483 0.000 0.996 123 F HN -0.027 8.565 8.300 0.488 0.000 0.483 124 I N -3.110 117.359 120.570 -0.168 0.000 2.076 124 I HA -0.509 3.517 4.170 -0.240 0.000 0.237 124 I C 2.674 178.591 176.117 -0.333 0.000 1.059 124 I CA 1.430 62.600 61.300 -0.217 0.000 1.317 124 I CB -1.174 36.784 38.000 -0.070 0.000 1.037 124 I HN 0.592 8.677 8.210 0.012 0.132 0.398 125 E N -1.478 118.510 120.200 -0.353 0.000 2.265 125 E HA -0.294 3.884 4.350 -0.286 0.000 0.196 125 E C 1.451 177.734 176.600 -0.529 0.000 0.996 125 E CA 2.575 58.749 56.400 -0.377 0.000 0.832 125 E CB -0.257 29.231 29.700 -0.353 0.000 0.756 125 E HN -0.583 7.580 8.360 -0.328 0.000 0.491 126 N N -2.104 116.160 118.700 -0.727 0.000 2.295 126 N HA 0.086 4.299 4.740 -0.878 0.000 0.221 126 N C 0.342 175.384 175.510 -0.780 0.000 1.129 126 N CA -0.445 52.080 53.050 -0.875 0.000 0.836 126 N CB -0.014 37.752 38.487 -1.202 0.000 1.040 126 N HN 0.263 8.051 8.380 -0.688 0.179 0.494 127 N N 2.479 120.772 118.700 -0.679 0.000 2.749 127 N HA -0.399 3.916 4.740 -0.792 -0.050 0.214 127 N C 1.279 176.344 175.510 -0.741 0.000 1.126 127 N CA 2.645 55.288 53.050 -0.678 0.000 0.976 127 N CB -1.083 37.145 38.487 -0.432 0.000 0.991 127 N HN 0.277 8.122 8.380 -0.568 0.194 0.460 128 L N -5.052 115.744 121.223 -0.711 0.000 2.197 128 L HA -0.323 3.737 4.340 -0.468 0.000 0.215 128 L C 1.790 178.267 176.870 -0.655 0.000 1.095 128 L CA 2.752 57.264 54.840 -0.546 0.000 0.764 128 L CB -1.328 40.542 42.059 -0.314 0.000 0.897 128 L HN 0.763 8.333 8.230 -0.717 0.230 0.436 129 M N -1.004 118.013 119.600 -0.971 0.000 2.195 129 M HA -0.548 3.628 4.480 -0.507 0.000 0.254 129 M C 1.756 177.804 176.300 -0.421 0.000 1.083 129 M CA 3.021 57.779 55.300 -0.903 0.000 1.069 129 M CB -1.188 30.358 32.600 -1.758 0.000 1.364 129 M HN -0.376 7.032 8.290 -1.392 0.047 0.403 130 N N -1.099 117.279 118.700 -0.537 0.000 2.247 130 N HA -0.300 4.368 4.740 -0.121 0.000 0.189 130 N C 1.578 176.933 175.510 -0.258 0.000 1.009 130 N CA 2.413 55.232 53.050 -0.386 0.000 0.872 130 N CB 0.360 38.529 38.487 -0.530 0.000 0.980 130 N HN -0.262 7.681 8.380 -0.674 0.032 0.436 131 H N -5.627 113.456 119.070 0.021 0.000 2.729 131 H HA 0.080 4.673 4.556 0.062 0.000 0.263 131 H C -0.210 175.186 175.328 0.113 0.000 0.961 131 H CA -0.395 55.685 56.048 0.052 0.000 1.217 131 H CB 0.966 30.730 29.762 0.003 0.000 1.447 131 H HN 0.144 7.836 8.280 -0.714 0.160 0.496 132 F N 4.747 124.710 119.950 0.023 0.000 2.637 132 F HA -0.245 4.323 4.527 0.068 0.000 0.372 132 F C -2.237 173.658 175.800 0.158 0.000 1.107 132 F CA -1.174 56.857 58.000 0.052 0.000 1.325 132 F CB 0.364 39.308 39.000 -0.094 0.000 1.016 132 F HN -0.915 7.338 8.300 0.130 0.125 0.593 133 P HA -0.202 4.232 4.420 0.024 0.000 0.227 133 P C -1.931 175.599 177.300 0.383 0.000 1.036 133 P CA 1.052 64.156 63.100 0.007 0.000 1.080 133 P CB -0.364 31.184 31.700 -0.254 0.000 1.046 134 L N 1.540 122.964 121.223 0.336 0.000 3.165 134 L HA 0.307 4.848 4.340 0.334 0.000 0.327 134 L C -0.585 176.399 176.870 0.191 0.000 1.294 134 L CA 0.220 55.265 54.840 0.342 0.000 0.838 134 L CB 0.330 42.684 42.059 0.493 0.000 1.274 134 L HN -0.291 8.086 8.230 0.244 0.000 0.590 135 E N -2.107 118.175 120.200 0.137 0.000 2.441 135 E HA 0.156 4.555 4.350 0.082 0.000 0.207 135 E C -0.240 176.399 176.600 0.066 0.000 0.803 135 E CA -0.137 56.316 56.400 0.088 0.000 1.240 135 E CB 0.783 30.528 29.700 0.075 0.000 1.233 135 E HN -0.090 8.352 8.360 0.137 0.000 0.590 136 D N 0.000 120.440 120.400 0.067 0.000 6.856 136 D HA 0.000 4.671 4.640 0.052 0.000 0.175 136 D CA 0.000 54.030 54.000 0.050 0.000 0.868 136 D CB 0.000 40.827 40.800 0.045 0.000 0.688 136 D HN 0.000 8.416 8.370 0.077 0.000 0.683