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 2k43_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKKPKLLYCS NGGHFLRILP DGTVDGTRDR SDQHIQLQLS AESVGEVYIK DATA SEQUENCE STETGQYLAM DTDGLLYGSQ TPNEECLFLE RLEENHYNTY ISKKHAEKNW DATA SEQUENCE FVGLKKNGSC KRGPRTHYGQ KAILFLPLPV SSD 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 Y HA 0.000 4.541 4.550 -0.016 0.000 0.201 1 Y C 0.000 175.890 175.900 -0.017 0.000 1.272 1 Y CA 0.000 58.090 58.100 -0.016 0.000 1.940 1 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 2 K N 5.803 126.380 120.400 0.294 0.000 2.350 2 K HA 0.425 5.124 4.320 0.092 -0.324 0.279 2 K C -0.729 175.946 176.600 0.125 0.000 1.027 2 K CA -0.317 56.059 56.287 0.150 0.000 0.969 2 K CB 1.279 33.833 32.500 0.090 0.000 0.954 2 K HN -0.001 8.393 8.250 0.241 0.000 0.474 3 K N 3.834 124.236 120.400 0.003 0.000 2.580 3 K HA 0.322 4.615 4.320 -0.045 0.000 0.288 3 K C -2.814 173.747 176.600 -0.065 0.000 1.041 3 K CA -2.495 53.747 56.287 -0.076 0.000 0.855 3 K CB 2.000 34.355 32.500 -0.240 0.000 1.543 3 K HN -0.359 7.893 8.250 0.003 0.000 0.388 4 P HA -0.225 4.208 4.420 -0.066 -0.053 0.262 4 P C -0.909 176.364 177.300 -0.045 0.000 1.151 4 P CA 0.269 63.326 63.100 -0.072 0.000 0.757 4 P CB 0.025 31.667 31.700 -0.096 0.000 0.754 5 K N 2.155 122.546 120.400 -0.015 0.000 2.102 5 K HA 0.097 4.485 4.320 0.017 -0.058 0.244 5 K C -1.359 175.264 176.600 0.038 0.000 1.021 5 K CA -0.878 55.422 56.287 0.022 0.000 0.913 5 K CB 1.316 33.847 32.500 0.053 0.000 1.062 5 K HN -0.005 8.234 8.250 -0.019 0.000 0.485 6 L N -0.786 120.486 121.223 0.082 0.000 2.334 6 L HA 0.483 5.025 4.340 0.084 -0.152 0.272 6 L C -0.697 176.293 176.870 0.200 0.000 1.020 6 L CA -2.218 52.696 54.840 0.123 0.000 0.812 6 L CB 2.869 45.005 42.059 0.128 0.000 1.264 6 L HN -0.029 8.115 8.230 0.093 0.142 0.439 7 L N 4.554 125.904 121.223 0.212 0.000 2.328 7 L HA 0.189 4.665 4.340 0.228 0.000 0.280 7 L C -1.738 175.305 176.870 0.289 0.000 1.111 7 L CA -0.700 54.274 54.840 0.223 0.000 0.909 7 L CB -1.773 40.371 42.059 0.142 0.000 1.277 7 L HN 0.460 8.804 8.230 0.190 0.000 0.433 8 Y N 7.654 128.092 120.300 0.229 0.000 2.336 8 Y HA 0.148 4.827 4.550 0.215 0.000 0.335 8 Y C -1.158 174.873 175.900 0.218 0.000 1.046 8 Y CA 0.771 59.003 58.100 0.221 0.000 1.198 8 Y CB 1.696 40.285 38.460 0.216 0.000 1.182 8 Y HN -0.250 8.295 8.280 0.442 0.000 0.502 9 C N 6.068 125.464 119.300 0.160 0.000 2.667 9 C HA 0.353 5.014 4.460 0.334 0.000 0.323 9 C C -1.565 173.481 174.990 0.093 0.000 1.214 9 C CA -2.322 56.810 59.018 0.189 0.000 1.721 9 C CB 3.104 30.921 27.740 0.128 0.000 2.275 9 C HN 0.474 8.604 8.230 -0.168 0.000 0.491 10 S N 3.778 119.527 115.700 0.081 0.000 2.579 10 S HA -0.092 4.478 4.470 0.167 0.000 0.275 10 S C -1.012 173.575 174.600 -0.021 0.000 1.345 10 S CA 0.851 59.083 58.200 0.055 0.000 1.031 10 S CB 0.566 63.747 63.200 -0.031 0.000 0.892 10 S HN 0.009 8.353 8.310 0.057 0.000 0.529 11 N N 2.213 120.909 118.700 -0.008 0.000 2.416 11 N HA -0.154 4.513 4.740 -0.120 0.000 0.265 11 N C -0.045 175.392 175.510 -0.122 0.000 1.195 11 N CA 0.940 53.954 53.050 -0.060 0.000 0.943 11 N CB 0.053 38.545 38.487 0.009 0.000 1.115 11 N HN 0.216 8.605 8.380 0.015 0.000 0.481 12 G N 1.567 110.242 108.800 -0.209 0.000 3.979 12 G HA2 0.112 3.949 3.960 -0.206 0.000 0.287 12 G HA3 0.112 3.886 3.960 -0.310 0.000 0.287 12 G C -0.175 174.502 174.900 -0.372 0.000 1.011 12 G CA -0.706 44.231 45.100 -0.272 0.000 0.818 12 G HN -0.007 8.136 8.290 -0.245 0.000 0.470 13 G N 0.762 109.360 108.800 -0.337 0.000 2.247 13 G HA2 -0.415 3.240 3.960 -0.509 0.000 0.260 13 G HA3 -0.415 3.388 3.960 -0.262 0.000 0.260 13 G C -1.109 173.560 174.900 -0.385 0.000 0.852 13 G CA 0.831 45.697 45.100 -0.389 0.000 1.281 13 G HN -0.078 7.964 8.290 -0.291 0.073 0.378 14 H N 0.199 118.872 119.070 -0.662 0.000 2.941 14 H HA 0.180 4.432 4.556 -0.507 0.000 0.344 14 H C -2.609 172.156 175.328 -0.938 0.000 1.235 14 H CA -1.566 54.124 56.048 -0.596 0.000 1.149 14 H CB 5.031 34.624 29.762 -0.282 0.000 1.885 14 H HN -0.399 7.525 8.280 -0.595 0.000 0.558 15 F N -3.336 116.624 119.950 0.017 0.000 2.561 15 F HA 0.340 5.004 4.527 -0.020 -0.149 0.313 15 F C -1.189 174.601 175.800 -0.018 0.000 1.126 15 F CA -1.523 56.470 58.000 -0.012 0.000 0.918 15 F CB 3.530 42.527 39.000 -0.005 0.000 1.199 15 F HN 0.548 8.745 8.300 -0.092 0.048 0.444 16 L N 4.515 125.839 121.223 0.169 0.000 2.278 16 L HA 0.241 4.789 4.340 0.049 -0.179 0.287 16 L C -1.409 175.513 176.870 0.086 0.000 1.072 16 L CA -0.269 54.624 54.840 0.088 0.000 0.819 16 L CB 1.145 43.247 42.059 0.072 0.000 1.176 16 L HN 0.162 8.514 8.230 0.203 0.000 0.435 17 R N 4.844 125.380 120.500 0.060 0.000 2.795 17 R HA 0.503 5.011 4.340 0.095 -0.112 0.275 17 R C -1.857 174.481 176.300 0.064 0.000 0.981 17 R CA -2.735 53.411 56.100 0.076 0.000 0.917 17 R CB 3.766 34.109 30.300 0.073 0.000 1.202 17 R HN 0.849 9.025 8.270 0.031 0.112 0.469 18 I N -2.715 117.922 120.570 0.112 0.000 2.440 18 I HA 0.834 5.253 4.170 0.089 -0.195 0.294 18 I C -1.794 174.386 176.117 0.104 0.000 0.995 18 I CA -1.226 60.145 61.300 0.118 0.000 1.306 18 I CB 1.461 39.562 38.000 0.168 0.000 1.407 18 I HN -0.392 7.911 8.210 0.155 0.000 0.501 19 L N 2.256 123.520 121.223 0.067 0.000 2.323 19 L HA 0.545 4.907 4.340 0.037 0.000 0.265 19 L C -1.880 175.022 176.870 0.054 0.000 1.012 19 L CA -3.125 51.737 54.840 0.037 0.000 0.820 19 L CB 1.768 43.823 42.059 -0.007 0.000 1.334 19 L HN 0.655 8.928 8.230 0.071 0.000 0.427 20 P HA 0.081 4.514 4.420 0.021 0.000 0.253 20 P C -1.155 176.157 177.300 0.020 0.000 1.281 20 P CA 0.933 64.047 63.100 0.024 0.000 0.792 20 P CB 0.122 31.830 31.700 0.013 0.000 1.193 21 D N -2.806 117.609 120.400 0.025 0.000 2.340 21 D HA 0.060 4.706 4.640 0.011 0.000 0.217 21 D C 0.418 176.740 176.300 0.037 0.000 1.081 21 D CA -0.295 53.716 54.000 0.018 0.000 0.842 21 D CB -0.326 40.476 40.800 0.004 0.000 0.934 21 D HN -0.039 8.207 8.370 0.027 0.140 0.511 22 G N -0.671 108.174 108.800 0.075 0.000 2.164 22 G HA2 -0.350 3.723 3.960 0.188 0.000 0.212 22 G HA3 -0.350 3.694 3.960 0.140 0.000 0.212 22 G C -0.984 174.022 174.900 0.176 0.000 1.031 22 G CA 0.286 45.477 45.100 0.152 0.000 0.730 22 G HN -0.362 7.891 8.290 0.068 0.077 0.501 23 T N -0.725 113.901 114.554 0.120 0.000 2.912 23 T HA 0.375 4.806 4.350 0.136 0.000 0.299 23 T C -2.189 172.564 174.700 0.089 0.000 1.052 23 T CA -1.409 60.753 62.100 0.103 0.000 0.996 23 T CB 3.377 72.277 68.868 0.053 0.000 1.070 23 T HN -0.773 7.525 8.240 0.097 0.000 0.465 24 V N 5.465 125.428 119.914 0.081 0.000 2.325 24 V HA 0.647 4.953 4.120 0.057 -0.152 0.280 24 V C -2.507 173.611 176.094 0.039 0.000 1.016 24 V CA -2.346 59.990 62.300 0.059 0.000 0.818 24 V CB 1.519 33.377 31.823 0.059 0.000 1.019 24 V HN 0.513 8.758 8.190 0.092 0.000 0.434 25 D N 5.891 126.305 120.400 0.022 0.000 2.531 25 D HA 0.302 4.954 4.640 0.020 0.000 0.244 25 D C -1.711 174.581 176.300 -0.013 0.000 1.090 25 D CA -2.114 51.892 54.000 0.010 0.000 0.989 25 D CB 3.581 44.383 40.800 0.004 0.000 1.433 25 D HN -0.078 8.301 8.370 0.016 0.000 0.492 26 G N -2.888 105.907 108.800 -0.008 0.000 2.372 26 G HA2 0.255 4.439 3.960 -0.033 0.000 0.283 26 G HA3 0.255 4.329 3.960 0.034 -0.094 0.283 26 G C -1.249 173.402 174.900 -0.416 0.000 1.177 26 G CA -0.265 44.797 45.100 -0.063 0.000 0.842 26 G HN -0.029 8.279 8.290 0.031 0.000 0.503 27 T N 3.580 117.852 114.554 -0.471 0.000 2.923 27 T HA 0.267 3.775 4.350 -1.402 0.000 0.311 27 T C -1.116 173.408 174.700 -0.293 0.000 1.183 27 T CA -0.548 61.151 62.100 -0.668 0.000 1.020 27 T CB 3.770 72.451 68.868 -0.312 0.000 1.165 27 T HN 0.390 8.407 8.240 -0.196 0.106 0.482 28 R N 3.775 124.186 120.500 -0.147 0.000 2.220 28 R HA -0.091 4.361 4.340 0.187 0.000 0.340 28 R C -1.965 174.470 176.300 0.226 0.000 1.076 28 R CA 0.180 56.355 56.100 0.125 0.000 0.920 28 R CB -0.504 29.852 30.300 0.093 0.000 1.062 28 R HN 0.554 8.716 8.270 -0.181 0.000 0.469 29 D N 3.320 123.943 120.400 0.371 0.000 2.763 29 D HA 0.163 4.883 4.640 0.135 0.000 0.235 29 D C -1.121 175.214 176.300 0.059 0.000 1.334 29 D CA -0.388 53.716 54.000 0.172 0.000 0.950 29 D CB 2.412 43.256 40.800 0.075 0.000 1.433 29 D HN -0.175 8.560 8.370 0.610 0.000 0.580 30 R N 3.636 124.104 120.500 -0.053 0.000 2.600 30 R HA 0.331 4.578 4.340 -0.156 0.000 0.392 30 R C -0.159 176.102 176.300 -0.065 0.000 1.032 30 R CA -0.913 55.088 56.100 -0.166 0.000 1.139 30 R CB -0.331 29.759 30.300 -0.351 0.000 1.400 30 R HN 0.259 8.536 8.270 0.013 0.000 0.566 31 S N -0.130 115.566 115.700 -0.006 0.000 2.446 31 S HA -0.090 4.378 4.470 -0.002 0.000 0.225 31 S C -0.000 174.612 174.600 0.021 0.000 1.016 31 S CA 1.946 60.152 58.200 0.010 0.000 0.943 31 S CB 0.636 63.852 63.200 0.027 0.000 0.786 31 S HN 0.027 8.509 8.310 0.016 -0.161 0.508 32 D N 0.070 120.502 120.400 0.053 0.000 2.621 32 D HA 0.227 4.886 4.640 0.033 0.000 0.255 32 D C -1.296 175.028 176.300 0.039 0.000 1.122 32 D CA -1.278 52.768 54.000 0.076 0.000 1.096 32 D CB 2.505 43.430 40.800 0.209 0.000 1.282 32 D HN -0.655 7.972 8.370 0.062 -0.220 0.619 33 Q N -0.207 119.571 119.800 -0.038 0.000 2.834 33 Q HA 0.271 4.572 4.340 -0.065 0.000 0.271 33 Q C -0.577 175.301 176.000 -0.203 0.000 1.196 33 Q CA -0.650 55.089 55.803 -0.108 0.000 1.063 33 Q CB -0.160 28.498 28.738 -0.134 0.000 1.265 33 Q HN 0.457 8.683 8.270 -0.073 0.000 0.526 34 H N -0.302 118.754 119.070 -0.024 0.000 2.885 34 H HA 0.278 4.833 4.556 -0.002 0.000 0.260 34 H C 0.709 176.032 175.328 -0.009 0.000 0.985 34 H CA 0.656 56.700 56.048 -0.007 0.000 1.210 34 H CB 2.202 31.967 29.762 0.005 0.000 1.466 34 H HN -0.224 8.147 8.280 0.151 0.000 0.493 35 I N -5.666 114.954 120.570 0.084 0.000 3.806 35 I HA 0.196 4.414 4.170 0.080 0.000 0.321 35 I C -1.588 174.530 176.117 0.002 0.000 1.315 35 I CA -1.524 59.806 61.300 0.049 0.000 1.148 35 I CB -0.976 37.037 38.000 0.021 0.000 1.028 35 I HN -0.427 7.820 8.210 0.061 0.000 0.415 36 Q N 1.525 121.308 119.800 -0.028 0.000 2.431 36 Q HA 0.283 4.594 4.340 -0.048 0.000 0.249 36 Q C -1.525 174.432 176.000 -0.071 0.000 1.025 36 Q CA -2.324 53.443 55.803 -0.059 0.000 0.835 36 Q CB 0.211 28.893 28.738 -0.093 0.000 1.207 36 Q HN -0.566 7.612 8.270 -0.025 0.077 0.490 37 L N 0.495 121.683 121.223 -0.058 0.000 2.329 37 L HA 0.593 4.859 4.340 -0.124 0.000 0.279 37 L C -1.897 174.920 176.870 -0.089 0.000 1.014 37 L CA -1.587 53.201 54.840 -0.087 0.000 0.814 37 L CB 2.178 44.196 42.059 -0.068 0.000 1.257 37 L HN 0.216 8.427 8.230 -0.032 0.000 0.424 38 Q N 1.899 121.619 119.800 -0.134 0.000 2.377 38 Q HA 0.187 4.472 4.340 -0.092 0.000 0.249 38 Q C -2.095 173.830 176.000 -0.126 0.000 1.005 38 Q CA -0.991 54.734 55.803 -0.130 0.000 0.912 38 Q CB 1.453 30.090 28.738 -0.169 0.000 1.223 38 Q HN 0.788 8.852 8.270 -0.175 0.101 0.459 39 L N 8.543 129.732 121.223 -0.058 0.000 2.324 39 L HA 0.950 5.532 4.340 -0.040 -0.266 0.274 39 L C -1.192 175.687 176.870 0.015 0.000 1.012 39 L CA -1.503 53.329 54.840 -0.014 0.000 0.859 39 L CB 0.730 42.813 42.059 0.040 0.000 1.224 39 L HN 0.226 8.432 8.230 -0.039 0.000 0.429 40 S N 7.365 123.072 115.700 0.012 0.000 2.739 40 S HA 0.333 4.826 4.470 0.039 0.000 0.306 40 S C -1.871 172.777 174.600 0.079 0.000 1.115 40 S CA -1.459 56.764 58.200 0.037 0.000 0.985 40 S CB 2.234 65.442 63.200 0.014 0.000 1.133 40 S HN -0.119 8.183 8.310 -0.013 0.000 0.541 41 A N 0.345 123.211 122.820 0.076 0.000 2.394 41 A HA 0.464 4.977 4.320 0.096 -0.135 0.333 41 A C -0.426 177.198 177.584 0.067 0.000 1.397 41 A CA -0.896 51.191 52.037 0.083 0.000 0.884 41 A CB 0.213 19.263 19.000 0.083 0.000 1.147 41 A HN 0.161 8.348 8.150 0.061 0.000 0.505 42 E N 4.765 125.011 120.200 0.077 0.000 2.102 42 E HA 0.000 4.388 4.350 0.063 0.000 0.190 42 E C 0.171 176.795 176.600 0.039 0.000 0.971 42 E CA 1.499 57.943 56.400 0.072 0.000 0.821 42 E CB 1.031 30.812 29.700 0.136 0.000 0.777 42 E HN 0.311 8.723 8.360 0.085 0.000 0.460 43 S N -0.676 115.037 115.700 0.021 0.000 2.747 43 S HA 0.162 4.638 4.470 0.009 0.000 0.300 43 S C -1.343 173.267 174.600 0.016 0.000 1.121 43 S CA -0.913 57.291 58.200 0.006 0.000 0.995 43 S CB 1.983 65.169 63.200 -0.022 0.000 1.113 43 S HN -0.507 7.814 8.310 0.018 0.000 0.547 44 V N 2.828 122.751 119.914 0.014 0.000 2.458 44 V HA -0.337 3.800 4.120 0.028 0.000 0.287 44 V C 0.425 176.536 176.094 0.028 0.000 1.009 44 V CA 1.683 63.997 62.300 0.022 0.000 1.091 44 V CB -1.433 30.400 31.823 0.018 0.000 0.960 44 V HN 0.216 8.411 8.190 0.007 0.000 0.476 45 G N 5.741 114.568 108.800 0.044 0.000 2.253 45 G HA2 -0.301 3.701 3.960 0.070 0.000 0.251 45 G HA3 -0.301 3.689 3.960 0.051 0.000 0.251 45 G C -1.519 173.423 174.900 0.071 0.000 0.998 45 G CA 0.040 45.175 45.100 0.059 0.000 0.621 45 G HN 0.236 8.555 8.290 0.047 0.000 0.524 46 E N 1.320 121.548 120.200 0.046 0.000 2.216 46 E HA 0.579 5.099 4.350 0.058 -0.135 0.279 46 E C -0.857 175.776 176.600 0.054 0.000 0.997 46 E CA -1.718 54.702 56.400 0.033 0.000 0.817 46 E CB 1.539 31.218 29.700 -0.036 0.000 1.096 46 E HN -0.731 7.439 8.360 0.032 0.209 0.393 47 V N -2.932 117.027 119.914 0.074 0.000 2.547 47 V HA 0.544 4.867 4.120 0.108 -0.139 0.299 47 V C -1.756 174.358 176.094 0.035 0.000 1.040 47 V CA -2.079 60.279 62.300 0.097 0.000 0.913 47 V CB 2.148 34.089 31.823 0.196 0.000 0.992 47 V HN 0.441 8.680 8.190 0.081 0.000 0.449 48 Y N 6.186 126.426 120.300 -0.100 0.000 2.328 48 Y HA 0.350 4.757 4.550 -0.238 0.000 0.336 48 Y C -2.067 173.733 175.900 -0.167 0.000 0.960 48 Y CA -2.888 55.114 58.100 -0.164 0.000 1.134 48 Y CB 2.817 41.205 38.460 -0.119 0.000 1.166 48 Y HN 0.856 9.122 8.280 0.154 0.107 0.464 49 I N 9.183 129.830 120.570 0.128 0.000 2.287 49 I HA 0.043 4.148 4.170 -0.107 0.000 0.290 49 I C -1.534 174.479 176.117 -0.175 0.000 1.069 49 I CA -0.332 60.920 61.300 -0.079 0.000 1.237 49 I CB -0.497 37.433 38.000 -0.117 0.000 1.418 49 I HN 0.502 8.811 8.210 0.165 0.000 0.481 50 K N 6.896 127.084 120.400 -0.353 0.000 2.328 50 K HA 0.578 4.660 4.320 -0.396 0.000 0.246 50 K C -1.136 175.247 176.600 -0.363 0.000 0.955 50 K CA -1.987 54.026 56.287 -0.457 0.000 0.817 50 K CB 2.997 35.070 32.500 -0.712 0.000 1.208 50 K HN 0.440 8.504 8.250 -0.311 0.000 0.432 51 S N 2.993 118.429 115.700 -0.440 0.000 2.545 51 S HA 0.169 4.414 4.470 -0.341 0.021 0.275 51 S C 0.311 174.736 174.600 -0.290 0.000 1.299 51 S CA -0.469 57.471 58.200 -0.434 0.000 1.048 51 S CB 0.148 62.857 63.200 -0.817 0.000 0.938 51 S HN 0.305 8.313 8.310 -0.504 0.000 0.496 52 T N 7.389 121.819 114.554 -0.207 0.000 3.127 52 T HA -0.086 4.175 4.350 -0.148 0.000 0.207 52 T C 0.386 175.016 174.700 -0.117 0.000 0.912 52 T CA 2.202 64.213 62.100 -0.150 0.000 2.256 52 T CB 0.361 69.152 68.868 -0.129 0.000 1.591 52 T HN -0.116 8.009 8.240 -0.191 0.000 0.397 53 E N 0.070 120.215 120.200 -0.092 0.000 2.099 53 E HA -0.048 4.288 4.350 -0.023 0.000 0.191 53 E C 0.414 177.009 176.600 -0.007 0.000 0.962 53 E CA 2.240 58.611 56.400 -0.048 0.000 0.826 53 E CB 1.379 31.040 29.700 -0.065 0.000 0.788 53 E HN -0.169 8.291 8.360 -0.102 -0.161 0.461 54 T N -5.381 109.147 114.554 -0.044 0.000 3.228 54 T HA 0.202 4.631 4.350 0.130 0.000 0.278 54 T C 0.122 174.817 174.700 -0.008 0.000 1.014 54 T CA -1.332 60.779 62.100 0.018 0.000 0.904 54 T CB 0.612 69.450 68.868 -0.050 0.000 1.110 54 T HN 0.181 8.812 8.240 -0.081 -0.439 0.541 55 G N 0.366 109.091 108.800 -0.125 0.000 2.603 55 G HA2 -0.211 3.674 3.960 -0.062 0.000 0.214 55 G HA3 -0.211 3.767 3.960 -0.153 -0.109 0.214 55 G C -1.318 173.495 174.900 -0.146 0.000 1.140 55 G CA -0.118 44.907 45.100 -0.125 0.000 0.800 55 G HN 0.263 8.491 8.290 -0.187 -0.050 0.533 56 Q N -3.408 116.226 119.800 -0.277 0.000 3.294 56 Q HA -0.099 4.234 4.340 -0.010 0.000 0.161 56 Q C -2.266 173.533 176.000 -0.335 0.000 1.004 56 Q CA -0.117 55.582 55.803 -0.173 0.000 1.175 56 Q CB 0.191 28.887 28.738 -0.071 0.000 1.972 56 Q HN -0.597 7.376 8.270 -0.495 0.000 0.581 57 Y N 4.575 124.861 120.300 -0.023 0.000 2.850 57 Y HA 0.086 4.615 4.550 -0.034 0.000 0.360 57 Y C -1.452 174.417 175.900 -0.051 0.000 1.174 57 Y CA -0.974 57.107 58.100 -0.032 0.000 1.373 57 Y CB -1.226 37.221 38.460 -0.021 0.000 1.487 57 Y HN 0.373 8.807 8.280 0.258 0.000 0.553 58 L N 1.551 122.782 121.223 0.014 0.000 2.371 58 L HA 0.040 4.367 4.340 -0.022 0.000 0.272 58 L C -1.607 175.212 176.870 -0.086 0.000 1.124 58 L CA -0.558 54.265 54.840 -0.027 0.000 0.816 58 L CB 1.398 43.452 42.059 -0.010 0.000 1.129 58 L HN -0.615 7.548 8.230 -0.037 0.044 0.448 59 A N 2.869 125.586 122.820 -0.172 0.000 2.375 59 A HA 0.411 4.644 4.320 -0.144 0.000 0.295 59 A C -2.351 175.111 177.584 -0.204 0.000 1.066 59 A CA -1.180 50.722 52.037 -0.224 0.000 0.722 59 A CB 2.945 21.740 19.000 -0.342 0.000 1.206 59 A HN 0.103 8.029 8.150 -0.205 0.101 0.435 60 M N 4.591 124.169 119.600 -0.037 0.000 2.120 60 M HA 0.007 4.514 4.480 0.046 0.000 0.354 60 M C -1.937 174.395 176.300 0.053 0.000 1.287 60 M CA -0.681 54.654 55.300 0.058 0.000 1.103 60 M CB 1.058 33.785 32.600 0.211 0.000 1.623 60 M HN 0.164 8.336 8.290 -0.031 0.100 0.471 61 D N 4.737 125.191 120.400 0.090 0.000 2.505 61 D HA 0.443 5.172 4.640 0.149 0.000 0.249 61 D C 0.168 176.567 176.300 0.165 0.000 1.082 61 D CA -0.550 53.546 54.000 0.161 0.000 0.839 61 D CB 2.975 43.940 40.800 0.275 0.000 1.317 61 D HN -0.254 8.171 8.370 0.091 0.000 0.497 62 T N 6.266 120.934 114.554 0.189 0.000 10.012 62 T HA -0.446 4.004 4.350 0.166 0.000 0.364 62 T C -0.581 174.228 174.700 0.182 0.000 1.801 62 T CA 2.009 64.214 62.100 0.176 0.000 2.812 62 T CB -0.351 68.622 68.868 0.175 0.000 2.543 62 T HN 0.898 9.263 8.240 0.208 0.000 1.030 63 D N -2.957 117.512 120.400 0.115 0.000 2.926 63 D HA -0.263 4.383 4.640 0.010 0.000 0.199 63 D C -0.956 174.873 176.300 -0.785 0.000 0.996 63 D CA 1.614 55.589 54.000 -0.042 0.000 1.001 63 D CB 0.036 41.019 40.800 0.305 0.000 1.060 63 D HN 0.106 8.334 8.370 0.101 0.203 0.444 64 G N -3.683 104.807 108.800 -0.517 0.000 2.853 64 G HA2 0.258 3.360 3.960 -1.430 0.000 0.202 64 G HA3 0.258 4.152 3.960 -0.109 0.000 0.202 64 G C -1.036 173.709 174.900 -0.259 0.000 1.118 64 G CA 0.512 45.226 45.100 -0.644 0.000 0.831 64 G HN -0.516 7.649 8.290 -0.107 0.060 0.613 65 L N 3.279 124.469 121.223 -0.055 0.000 2.265 65 L HA 0.582 5.151 4.340 -0.023 -0.243 0.289 65 L C -1.222 175.707 176.870 0.099 0.000 1.033 65 L CA -0.569 54.285 54.840 0.024 0.000 0.814 65 L CB 0.942 43.047 42.059 0.076 0.000 1.203 65 L HN -0.687 7.550 8.230 0.011 0.000 0.423 66 L N 1.095 122.349 121.223 0.053 0.000 2.294 66 L HA 0.696 5.198 4.340 0.079 -0.114 0.283 66 L C -1.751 175.200 176.870 0.135 0.000 1.015 66 L CA -1.224 53.655 54.840 0.064 0.000 0.831 66 L CB 0.392 42.435 42.059 -0.028 0.000 1.217 66 L HN -0.311 7.918 8.230 -0.003 0.000 0.420 67 Y N -0.909 119.408 120.300 0.028 0.000 2.536 67 Y HA 0.537 5.103 4.550 0.026 0.000 0.347 67 Y C -2.119 173.813 175.900 0.053 0.000 1.000 67 Y CA -2.622 55.497 58.100 0.032 0.000 1.051 67 Y CB 2.853 41.326 38.460 0.022 0.000 1.259 67 Y HN 0.053 8.252 8.280 -0.134 0.000 0.468 68 G N -0.772 108.076 108.800 0.081 0.000 2.761 68 G HA2 0.186 4.092 3.960 -0.077 0.000 0.296 68 G HA3 0.186 4.147 3.960 0.020 0.011 0.296 68 G C -1.612 173.370 174.900 0.137 0.000 1.416 68 G CA 0.287 45.405 45.100 0.030 0.000 1.105 68 G HN -0.410 7.992 8.290 0.186 0.000 0.565 69 S N 3.243 119.022 115.700 0.132 0.000 3.364 69 S HA 0.212 4.798 4.470 0.193 0.000 0.257 69 S C -0.041 174.512 174.600 -0.078 0.000 1.098 69 S CA 0.391 58.655 58.200 0.108 0.000 0.888 69 S CB 1.759 65.003 63.200 0.074 0.000 0.925 69 S HN 0.017 8.382 8.310 0.092 0.000 0.442 70 Q N -0.730 119.019 119.800 -0.084 0.000 2.089 70 Q HA 0.077 4.213 4.340 -0.340 0.000 0.195 70 Q C 0.033 175.891 176.000 -0.237 0.000 0.963 70 Q CA 1.643 57.318 55.803 -0.214 0.000 0.834 70 Q CB 0.894 29.581 28.738 -0.085 0.000 0.906 70 Q HN 0.321 8.593 8.270 0.004 0.000 0.452 71 T N -0.414 114.138 114.554 -0.004 0.000 2.900 71 T HA 0.345 4.793 4.350 0.162 0.000 0.295 71 T C -2.529 172.290 174.700 0.198 0.000 1.044 71 T CA -2.326 59.842 62.100 0.113 0.000 0.995 71 T CB 1.931 70.823 68.868 0.040 0.000 1.072 71 T HN -0.449 7.804 8.240 0.023 0.000 0.473 72 P HA 0.199 4.822 4.420 0.057 -0.168 0.280 72 P C -1.798 175.536 177.300 0.057 0.000 1.477 72 P CA -1.382 61.774 63.100 0.094 0.000 1.057 72 P CB 0.759 32.478 31.700 0.032 0.000 1.181 73 N N 2.972 121.673 118.700 0.002 0.000 2.448 73 N HA 0.064 4.802 4.740 -0.003 0.000 0.274 73 N C -0.901 174.562 175.510 -0.078 0.000 1.239 73 N CA -1.628 51.407 53.050 -0.025 0.000 0.982 73 N CB 2.375 40.839 38.487 -0.039 0.000 1.199 73 N HN -0.387 7.980 8.380 -0.023 0.000 0.576 74 E N -0.605 119.524 120.200 -0.119 0.000 1.993 74 E HA 0.173 4.366 4.350 -0.260 0.000 0.271 74 E C -0.892 175.610 176.600 -0.163 0.000 1.008 74 E CA 0.254 56.528 56.400 -0.210 0.000 0.814 74 E CB -1.091 28.445 29.700 -0.274 0.000 1.098 74 E HN 0.378 8.683 8.360 -0.092 0.000 0.407 75 E N 1.900 121.999 120.200 -0.169 0.000 2.568 75 E HA 0.165 4.447 4.350 -0.114 0.000 0.220 75 E C 0.279 176.732 176.600 -0.244 0.000 0.869 75 E CA -0.302 56.015 56.400 -0.138 0.000 1.268 75 E CB 2.101 31.757 29.700 -0.073 0.000 1.252 75 E HN -0.026 8.153 8.360 -0.168 0.081 0.606 76 C N -1.767 117.332 119.300 -0.335 0.000 2.449 76 C HA -0.216 3.965 4.460 -0.464 0.000 0.283 76 C C 0.385 174.666 174.990 -1.182 0.000 1.453 76 C CA 0.763 59.449 59.018 -0.553 0.000 1.779 76 C CB 0.574 28.155 27.740 -0.265 0.000 1.779 76 C HN -0.538 7.546 8.230 -0.243 0.000 0.546 77 L N 1.131 121.848 121.223 -0.843 0.000 2.319 77 L HA -0.074 3.984 4.340 -0.710 -0.145 0.280 77 L C -1.076 175.378 176.870 -0.693 0.000 1.099 77 L CA 0.324 54.724 54.840 -0.733 0.000 0.828 77 L CB 0.149 41.933 42.059 -0.458 0.000 1.150 77 L HN -0.778 7.018 8.230 -0.573 0.090 0.442 78 F N 1.407 121.289 119.950 -0.113 0.000 2.611 78 F HA 0.372 4.961 4.527 -0.046 -0.090 0.324 78 F C -1.622 174.192 175.800 0.024 0.000 1.061 78 F CA -2.442 55.521 58.000 -0.062 0.000 0.954 78 F CB 3.020 41.950 39.000 -0.117 0.000 1.301 78 F HN -0.386 7.623 8.300 -0.486 0.000 0.482 79 L N -0.060 121.326 121.223 0.272 0.000 2.292 79 L HA 0.523 5.122 4.340 0.160 -0.163 0.284 79 L C -1.292 175.755 176.870 0.296 0.000 1.065 79 L CA -1.184 53.780 54.840 0.207 0.000 0.806 79 L CB 2.405 44.545 42.059 0.135 0.000 1.175 79 L HN 0.538 8.839 8.230 0.291 0.103 0.431 80 E N 6.681 127.041 120.200 0.266 0.000 2.174 80 E HA 0.323 5.059 4.350 0.381 -0.158 0.282 80 E C -1.538 175.164 176.600 0.170 0.000 0.992 80 E CA -1.237 55.331 56.400 0.280 0.000 0.803 80 E CB 2.105 31.970 29.700 0.276 0.000 1.090 80 E HN -0.096 8.385 8.360 0.202 0.000 0.396 81 R N 7.666 128.255 120.500 0.148 0.000 2.346 81 R HA 0.267 4.677 4.340 0.117 0.000 0.311 81 R C -1.711 174.649 176.300 0.100 0.000 0.983 81 R CA -1.046 55.129 56.100 0.125 0.000 0.880 81 R CB 1.818 32.210 30.300 0.153 0.000 1.100 81 R HN 0.295 8.541 8.270 0.153 0.116 0.453 82 L N 5.795 127.076 121.223 0.096 0.000 2.255 82 L HA 0.278 4.671 4.340 0.088 0.000 0.289 82 L C -0.051 176.874 176.870 0.091 0.000 1.046 82 L CA -0.864 54.029 54.840 0.089 0.000 0.816 82 L CB 0.501 42.610 42.059 0.084 0.000 1.197 82 L HN 0.469 8.756 8.230 0.095 0.000 0.427 83 E N 6.663 126.927 120.200 0.106 0.000 2.314 83 E HA 0.035 4.448 4.350 0.104 0.000 0.262 83 E C -1.054 175.590 176.600 0.073 0.000 1.093 83 E CA -1.192 55.280 56.400 0.120 0.000 0.908 83 E CB 2.093 31.904 29.700 0.185 0.000 1.091 83 E HN 0.115 8.542 8.360 0.111 0.000 0.425 84 E N 1.601 121.828 120.200 0.045 0.000 2.280 84 E HA -0.017 4.252 4.350 -0.136 0.000 0.261 84 E C 0.114 176.618 176.600 -0.160 0.000 1.088 84 E CA -0.153 56.200 56.400 -0.078 0.000 0.915 84 E CB 0.777 30.440 29.700 -0.061 0.000 1.141 84 E HN 0.186 8.594 8.360 0.080 0.000 0.433 85 N N -0.626 117.851 118.700 -0.372 0.000 2.828 85 N HA -0.356 4.086 4.740 -0.498 0.000 0.248 85 N C -1.325 173.763 175.510 -0.703 0.000 1.044 85 N CA 1.362 54.112 53.050 -0.500 0.000 0.851 85 N CB -1.233 37.082 38.487 -0.286 0.000 1.136 85 N HN 0.610 8.743 8.380 -0.411 0.000 0.572 86 H N -8.623 110.223 119.070 -0.372 0.000 2.944 86 H HA -0.465 4.000 4.556 -0.151 0.000 0.313 86 H C -1.930 173.179 175.328 -0.366 0.000 1.293 86 H CA 0.952 56.823 56.048 -0.294 0.000 1.173 86 H CB -2.974 26.648 29.762 -0.233 0.000 1.420 86 H HN -0.144 7.720 8.280 -0.485 0.125 0.432 87 Y N -3.644 116.696 120.300 0.066 0.000 2.420 87 Y HA 0.035 4.609 4.550 0.040 0.000 0.334 87 Y C -1.109 174.802 175.900 0.020 0.000 1.094 87 Y CA -1.105 57.013 58.100 0.030 0.000 1.126 87 Y CB 1.675 40.130 38.460 -0.009 0.000 1.217 87 Y HN -0.928 7.301 8.280 -0.085 0.000 0.462 88 N N 0.207 119.007 118.700 0.167 0.000 2.384 88 N HA 0.617 5.509 4.740 0.063 -0.114 0.301 88 N C -0.711 174.796 175.510 -0.005 0.000 1.133 88 N CA -0.893 52.192 53.050 0.058 0.000 0.853 88 N CB 3.262 41.749 38.487 0.001 0.000 1.241 88 N HN 0.469 8.973 8.380 0.207 0.000 0.502 89 T N 1.027 115.560 114.554 -0.034 0.000 2.916 89 T HA 0.463 4.842 4.350 0.049 0.000 0.292 89 T C -0.973 173.779 174.700 0.087 0.000 1.064 89 T CA -0.852 61.291 62.100 0.071 0.000 1.011 89 T CB 3.167 72.086 68.868 0.085 0.000 1.152 89 T HN 0.656 8.878 8.240 -0.030 0.000 0.510 90 Y N 0.664 121.307 120.300 0.573 0.000 2.442 90 Y HA 0.543 5.401 4.550 0.235 -0.166 0.344 90 Y C -0.668 175.339 175.900 0.178 0.000 0.976 90 Y CA -1.510 56.748 58.100 0.263 0.000 1.040 90 Y CB 3.366 41.828 38.460 0.002 0.000 1.228 90 Y HN 0.292 9.006 8.280 0.725 0.000 0.451 91 I N 1.267 122.013 120.570 0.293 0.000 2.525 91 I HA 0.263 4.472 4.170 0.064 0.000 0.301 91 I C -0.237 175.953 176.117 0.123 0.000 0.992 91 I CA -2.609 58.766 61.300 0.124 0.000 1.162 91 I CB 1.499 39.538 38.000 0.064 0.000 1.332 91 I HN 1.229 9.537 8.210 0.358 0.116 0.458 92 S N 5.749 121.476 115.700 0.045 0.000 2.485 92 S HA 0.093 4.648 4.470 0.142 0.000 0.312 92 S C -0.239 174.470 174.600 0.181 0.000 1.102 92 S CA -0.353 57.895 58.200 0.081 0.000 1.066 92 S CB -0.399 62.753 63.200 -0.081 0.000 1.102 92 S HN 0.372 8.689 8.310 0.011 0.000 0.519 93 K N 5.647 126.185 120.400 0.229 0.000 2.555 93 K HA -0.240 4.144 4.320 0.107 0.000 0.193 93 K C 1.315 177.970 176.600 0.091 0.000 1.032 93 K CA 1.924 58.288 56.287 0.129 0.000 1.004 93 K CB -0.250 32.298 32.500 0.081 0.000 0.804 93 K HN 0.026 8.489 8.250 0.355 0.000 0.496 94 K N 0.054 120.540 120.400 0.143 0.000 1.967 94 K HA -0.132 4.200 4.320 0.021 0.000 0.212 94 K C 1.182 177.807 176.600 0.042 0.000 1.044 94 K CA 2.136 58.483 56.287 0.100 0.000 0.942 94 K CB -0.027 32.592 32.500 0.198 0.000 0.726 94 K HN -0.211 8.093 8.250 0.215 0.076 0.440 95 H N -1.781 117.379 119.070 0.150 0.000 2.655 95 H HA 0.175 4.805 4.556 0.124 0.000 0.309 95 H C 0.290 175.710 175.328 0.153 0.000 1.180 95 H CA -1.363 54.788 56.048 0.171 0.000 1.087 95 H CB -0.807 29.120 29.762 0.276 0.000 1.494 95 H HN -0.010 9.120 8.280 0.443 -0.584 0.515 96 A N 0.432 123.348 122.820 0.160 0.000 2.024 96 A HA -0.273 4.168 4.320 0.119 -0.050 0.220 96 A C 1.871 179.506 177.584 0.086 0.000 1.164 96 A CA 3.016 55.118 52.037 0.110 0.000 0.643 96 A CB -0.321 18.720 19.000 0.068 0.000 0.806 96 A HN -0.529 7.493 8.150 0.115 0.197 0.451 97 E N -1.271 118.976 120.200 0.078 0.000 2.171 97 E HA -0.279 4.093 4.350 0.038 0.000 0.197 97 E C 1.349 177.993 176.600 0.073 0.000 0.997 97 E CA 2.407 58.842 56.400 0.058 0.000 0.810 97 E CB -0.143 29.580 29.700 0.039 0.000 0.738 97 E HN 0.267 8.636 8.360 0.069 0.032 0.467 98 K N -5.502 114.971 120.400 0.121 0.000 2.374 98 K HA 0.046 4.401 4.320 0.057 0.000 0.196 98 K C -1.033 175.614 176.600 0.079 0.000 1.023 98 K CA -0.376 55.967 56.287 0.093 0.000 1.103 98 K CB 0.587 33.147 32.500 0.101 0.000 0.848 98 K HN -0.412 7.799 8.250 0.180 0.147 0.528 99 N N -4.432 114.315 118.700 0.078 0.000 2.882 99 N HA -0.369 4.338 4.740 -0.056 0.000 0.249 99 N C -1.271 174.217 175.510 -0.037 0.000 1.079 99 N CA 1.217 54.255 53.050 -0.019 0.000 0.800 99 N CB -1.754 36.713 38.487 -0.033 0.000 1.124 99 N HN -0.260 7.991 8.380 0.099 0.188 0.557 100 W N -0.756 120.493 121.300 -0.084 0.000 2.170 100 W HA -0.074 4.641 4.660 0.092 0.000 0.336 100 W C -1.378 175.101 176.519 -0.067 0.000 1.283 100 W CA -0.553 56.793 57.345 0.001 0.000 1.224 100 W CB 0.367 29.870 29.460 0.072 0.000 1.132 100 W HN -0.985 7.352 8.180 0.308 0.028 0.571 101 F N 3.605 123.691 119.950 0.227 0.000 2.379 101 F HA -0.004 4.574 4.527 0.085 0.000 0.332 101 F C -0.484 175.190 175.800 -0.210 0.000 1.096 101 F CA -0.450 57.569 58.000 0.032 0.000 1.105 101 F CB 1.436 40.472 39.000 0.060 0.000 1.189 101 F HN -0.174 8.660 8.300 0.891 0.000 0.515 102 V N 3.101 123.033 119.914 0.030 0.000 2.408 102 V HA -0.008 3.882 4.120 -0.385 0.000 0.267 102 V C -1.281 174.850 176.094 0.062 0.000 1.047 102 V CA -0.196 61.985 62.300 -0.199 0.000 0.937 102 V CB -0.448 31.061 31.823 -0.523 0.000 0.999 102 V HN 0.342 8.503 8.190 0.149 0.118 0.472 103 G N 4.860 113.636 108.800 -0.039 0.000 2.617 103 G HA2 0.618 4.888 3.960 0.517 0.000 0.306 103 G HA3 0.618 4.609 3.960 0.051 0.000 0.306 103 G C -2.703 172.208 174.900 0.019 0.000 1.360 103 G CA -1.019 44.161 45.100 0.133 0.000 0.983 103 G HN -0.331 7.840 8.290 -0.197 0.000 0.496 104 L N -1.509 119.790 121.223 0.127 0.000 2.354 104 L HA 0.480 4.797 4.340 -0.038 0.000 0.269 104 L C -2.031 174.876 176.870 0.060 0.000 1.005 104 L CA -1.686 53.168 54.840 0.024 0.000 0.819 104 L CB 2.598 44.632 42.059 -0.042 0.000 1.311 104 L HN -0.483 7.987 8.230 0.399 0.000 0.423 105 K N 0.009 120.423 120.400 0.023 0.000 2.354 105 K HA 0.329 4.667 4.320 0.030 0.000 0.257 105 K C 0.494 177.121 176.600 0.045 0.000 1.062 105 K CA -2.102 54.201 56.287 0.027 0.000 0.971 105 K CB -0.039 32.466 32.500 0.008 0.000 1.305 105 K HN -0.204 8.048 8.250 0.003 0.000 0.449 106 K N 7.011 127.443 120.400 0.054 0.000 2.062 106 K HA -0.296 4.128 4.320 0.067 -0.065 0.205 106 K C 0.509 177.192 176.600 0.139 0.000 1.051 106 K CA 3.590 59.917 56.287 0.066 0.000 0.941 106 K CB -0.165 32.354 32.500 0.033 0.000 0.719 106 K HN 0.347 8.635 8.250 0.063 0.000 0.440 107 N N -2.338 116.366 118.700 0.007 0.000 2.571 107 N HA -0.150 4.312 4.740 -0.464 0.000 0.189 107 N C 0.388 175.875 175.510 -0.038 0.000 1.154 107 N CA 1.202 54.142 53.050 -0.184 0.000 0.907 107 N CB -0.753 37.569 38.487 -0.275 0.000 0.977 107 N HN 0.231 8.596 8.380 -0.026 0.000 0.449 108 G N -1.680 107.164 108.800 0.073 0.000 2.531 108 G HA2 0.137 4.124 3.960 0.045 0.000 0.210 108 G HA3 0.137 4.109 3.960 0.019 0.000 0.210 108 G C -1.054 173.891 174.900 0.075 0.000 1.547 108 G CA -0.269 44.865 45.100 0.057 0.000 0.740 108 G HN -0.817 7.357 8.290 0.078 0.163 0.611 109 S N -3.073 112.655 115.700 0.046 0.000 2.683 109 S HA 0.216 4.699 4.470 0.022 0.000 0.264 109 S C -2.451 172.159 174.600 0.017 0.000 1.066 109 S CA -0.844 57.371 58.200 0.025 0.000 0.846 109 S CB 2.026 65.234 63.200 0.015 0.000 1.114 109 S HN 0.346 8.548 8.310 0.045 0.135 0.476 110 C N 0.321 119.630 119.300 0.016 0.000 2.595 110 C HA 0.125 4.593 4.460 0.013 0.000 0.384 110 C C -0.240 174.748 174.990 -0.002 0.000 1.289 110 C CA -1.581 57.447 59.018 0.017 0.000 2.372 110 C CB 1.700 29.468 27.740 0.047 0.000 2.593 110 C HN 0.172 8.412 8.230 0.016 0.000 0.639 111 K N -1.295 119.088 120.400 -0.027 0.000 2.295 111 K HA -0.110 4.181 4.320 -0.048 0.000 0.270 111 K C -0.622 175.926 176.600 -0.086 0.000 1.011 111 K CA -0.731 55.514 56.287 -0.069 0.000 0.953 111 K CB 0.102 32.523 32.500 -0.132 0.000 0.956 111 K HN 0.046 8.282 8.250 -0.024 0.000 0.477 112 R N 1.921 122.363 120.500 -0.096 0.000 2.467 112 R HA 0.409 4.777 4.340 -0.058 -0.063 0.299 112 R C 0.821 177.063 176.300 -0.097 0.000 1.120 112 R CA -1.566 54.490 56.100 -0.073 0.000 0.940 112 R CB 0.932 31.211 30.300 -0.035 0.000 1.161 112 R HN 0.227 8.437 8.270 -0.099 0.000 0.506 113 G N 4.564 113.282 108.800 -0.137 0.000 2.443 113 G HA2 -0.105 3.664 3.960 -0.319 0.000 0.219 113 G HA3 -0.105 3.595 3.960 -0.433 0.000 0.219 113 G C -0.711 174.432 174.900 0.405 0.000 1.131 113 G CA 2.006 47.038 45.100 -0.114 0.000 0.775 113 G HN 0.819 8.883 8.290 -0.161 0.129 0.547 114 P HA -0.193 4.410 4.420 0.304 0.000 0.219 114 P C 0.083 177.466 177.300 0.140 0.000 1.144 114 P CA 1.641 64.885 63.100 0.241 0.000 0.806 114 P CB -0.246 31.536 31.700 0.135 0.000 0.771 115 R N -7.938 112.520 120.500 -0.070 0.000 2.549 115 R HA 0.363 4.362 4.340 -0.568 0.000 0.344 115 R C -0.961 174.887 176.300 -0.753 0.000 0.979 115 R CA -1.574 54.269 56.100 -0.429 0.000 1.140 115 R CB 0.902 31.084 30.300 -0.197 0.000 1.377 115 R HN -0.663 7.540 8.270 -0.035 0.046 0.541 116 T N 1.023 115.351 114.554 -0.376 0.000 2.840 116 T HA -0.010 4.165 4.350 -0.292 0.000 0.276 116 T C -1.155 173.469 174.700 -0.127 0.000 0.912 116 T CA 1.054 63.022 62.100 -0.219 0.000 1.116 116 T CB -0.612 68.200 68.868 -0.094 0.000 0.895 116 T HN -0.398 7.633 8.240 -0.102 0.147 0.570 117 H N 1.445 120.287 119.070 -0.380 0.000 2.856 117 H HA -0.041 3.245 4.556 -2.118 0.000 0.245 117 H C -2.240 172.719 175.328 -0.616 0.000 1.392 117 H CA -0.757 54.802 56.048 -0.814 0.000 1.091 117 H CB -0.121 29.531 29.762 -0.184 0.000 1.739 117 H HN -0.393 7.525 8.280 -0.603 0.000 0.426 118 Y N 0.603 120.797 120.300 -0.176 0.000 2.632 118 Y HA 0.040 4.476 4.550 -0.190 0.000 0.336 118 Y C 0.109 176.052 175.900 0.071 0.000 1.237 118 Y CA 0.697 58.730 58.100 -0.113 0.000 1.595 118 Y CB -1.515 36.870 38.460 -0.126 0.000 1.508 118 Y HN 0.290 8.623 8.280 0.088 0.000 0.480 119 G N 2.024 110.888 108.800 0.108 0.000 2.727 119 G HA2 0.157 4.222 3.960 0.174 0.000 0.203 119 G HA3 0.157 4.140 3.960 0.037 0.000 0.203 119 G C -0.944 173.948 174.900 -0.013 0.000 1.117 119 G CA 0.515 45.671 45.100 0.094 0.000 0.817 119 G HN 0.547 8.681 8.290 -0.138 0.073 0.553 120 Q N -1.406 118.329 119.800 -0.108 0.000 2.413 120 Q HA 0.302 4.604 4.340 -0.063 0.000 0.276 120 Q C -0.436 175.477 176.000 -0.145 0.000 1.099 120 Q CA -1.442 54.297 55.803 -0.107 0.000 0.814 120 Q CB 2.937 31.603 28.738 -0.119 0.000 1.379 120 Q HN -0.648 7.506 8.270 -0.193 0.000 0.436 121 K N 1.594 121.928 120.400 -0.109 0.000 2.476 121 K HA -0.045 4.176 4.320 -0.165 0.000 0.196 121 K C 0.545 177.045 176.600 -0.166 0.000 1.025 121 K CA 0.505 56.712 56.287 -0.135 0.000 1.138 121 K CB -0.170 32.276 32.500 -0.089 0.000 0.860 121 K HN 0.628 8.830 8.250 -0.080 0.000 0.515 122 A N -0.365 122.373 122.820 -0.137 0.000 2.238 122 A HA 0.070 4.363 4.320 -0.046 0.000 0.208 122 A C 0.493 178.026 177.584 -0.084 0.000 1.177 122 A CA 1.471 53.465 52.037 -0.072 0.000 0.804 122 A CB -0.224 18.760 19.000 -0.027 0.000 0.823 122 A HN 0.203 8.185 8.150 -0.127 0.092 0.482 123 I N -4.240 116.145 120.570 -0.308 0.000 3.684 123 I HA -0.043 4.032 4.170 -0.158 0.000 0.304 123 I C -1.211 174.191 176.117 -1.192 0.000 1.278 123 I CA -1.311 59.670 61.300 -0.531 0.000 1.272 123 I CB -1.477 36.169 38.000 -0.589 0.000 1.029 123 I HN -0.706 7.232 8.210 -0.315 0.083 0.458 124 L N 2.531 123.230 121.223 -0.874 0.000 2.276 124 L HA 0.253 4.021 4.340 -0.953 0.000 0.286 124 L C -2.195 174.331 176.870 -0.573 0.000 1.024 124 L CA -0.666 53.702 54.840 -0.788 0.000 0.826 124 L CB 1.432 43.240 42.059 -0.419 0.000 1.211 124 L HN -0.774 6.948 8.230 -0.526 0.192 0.422 125 F N 4.660 124.613 119.950 0.006 0.000 2.629 125 F HA 0.442 5.107 4.527 0.142 -0.053 0.316 125 F C -2.616 173.254 175.800 0.117 0.000 1.081 125 F CA -2.791 55.261 58.000 0.088 0.000 0.954 125 F CB 3.202 42.261 39.000 0.098 0.000 1.337 125 F HN 0.189 7.969 8.300 -0.867 0.000 0.474 126 L N -1.834 119.637 121.223 0.414 0.000 2.381 126 L HA 0.574 5.054 4.340 0.233 0.000 0.268 126 L C -2.607 174.427 176.870 0.274 0.000 0.997 126 L CA -3.117 51.888 54.840 0.275 0.000 0.818 126 L CB 2.752 44.898 42.059 0.145 0.000 1.310 126 L HN 0.334 8.751 8.230 0.497 0.111 0.416 127 P HA 0.483 5.200 4.420 0.219 -0.166 0.295 127 P C -1.578 175.794 177.300 0.120 0.000 1.397 127 P CA -1.554 61.656 63.100 0.183 0.000 0.903 127 P CB 0.289 32.097 31.700 0.180 0.000 1.028 128 L N 4.884 126.186 121.223 0.132 0.000 2.324 128 L HA 0.510 4.878 4.340 0.047 0.000 0.274 128 L C -1.749 175.164 176.870 0.071 0.000 1.012 128 L CA -2.856 52.034 54.840 0.083 0.000 0.859 128 L CB 1.513 43.620 42.059 0.080 0.000 1.224 128 L HN -0.363 7.979 8.230 0.187 0.000 0.429 129 P HA 0.121 4.664 4.420 0.012 -0.115 0.280 129 P C -0.940 176.364 177.300 0.007 0.000 1.272 129 P CA -1.540 61.571 63.100 0.017 0.000 0.819 129 P CB 0.895 32.602 31.700 0.012 0.000 1.122 130 V N -2.760 117.146 119.914 -0.014 0.000 2.585 130 V HA 0.079 4.197 4.120 -0.002 0.000 0.296 130 V C -0.111 175.998 176.094 0.026 0.000 1.035 130 V CA 0.028 62.324 62.300 -0.007 0.000 1.084 130 V CB -0.644 31.154 31.823 -0.042 0.000 0.953 130 V HN -0.120 8.050 8.190 -0.034 0.000 0.483 131 S N 5.182 120.903 115.700 0.035 0.000 2.593 131 S HA 0.261 4.756 4.470 0.042 0.000 0.297 131 S C -0.503 174.131 174.600 0.056 0.000 1.112 131 S CA -1.401 56.822 58.200 0.039 0.000 1.043 131 S CB 1.938 65.149 63.200 0.018 0.000 1.054 131 S HN 0.100 8.426 8.310 0.028 0.000 0.516 132 S N 3.149 118.878 115.700 0.048 0.000 2.473 132 S HA 0.083 4.648 4.470 0.045 -0.068 0.312 132 S C -1.107 173.501 174.600 0.014 0.000 1.087 132 S CA 0.108 58.328 58.200 0.034 0.000 1.077 132 S CB 0.108 63.318 63.200 0.017 0.000 1.065 132 S HN 0.219 8.554 8.310 0.042 0.000 0.510 133 D N 0.000 120.408 120.400 0.014 0.000 6.856 133 D HA 0.000 4.642 4.640 0.003 0.000 0.175 133 D CA 0.000 54.004 54.000 0.006 0.000 0.868 133 D CB 0.000 40.805 40.800 0.009 0.000 0.688 133 D HN 0.000 8.383 8.370 0.022 0.000 0.683