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 1fls_1_A DATA FIRST_RESID 7 DATA SEQUENCE TLKWSKMNLT YRIVNYTPDM THSEVEKAFK KAFKVWSDVT PLNFTRLHDG DATA SEQUENCE IADIMISFGI KEHGDFYPFD GPSGLLAHAF PPGPNYGGDA HFDDDETWTS DATA SEQUENCE SSKGYNLFLV AAHEFGHSLG LDHSKDPGAL MFPIYTYTGK SHFMLPDDDV DATA SEQUENCE QGIQSLYG 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 7 T HA 0.000 4.311 4.350 -0.065 0.000 0.228 7 T C 0.000 174.643 174.700 -0.095 0.000 1.109 7 T CA 0.000 62.059 62.100 -0.069 0.000 1.349 7 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 8 L N 4.170 125.332 121.223 -0.100 0.000 2.305 8 L HA 0.179 4.441 4.340 -0.130 0.000 0.281 8 L C -1.537 175.231 176.870 -0.170 0.000 1.085 8 L CA -0.028 54.734 54.840 -0.131 0.000 0.813 8 L CB 0.257 42.242 42.059 -0.123 0.000 1.157 8 L HN -0.011 8.169 8.230 -0.082 0.000 0.436 9 K N -1.445 118.833 120.400 -0.203 0.000 2.579 9 K HA 0.234 4.471 4.320 -0.138 0.000 0.284 9 K C -1.363 175.153 176.600 -0.139 0.000 0.990 9 K CA -1.459 54.706 56.287 -0.203 0.000 0.880 9 K CB 1.658 33.931 32.500 -0.379 0.000 1.488 9 K HN -0.146 7.989 8.250 -0.191 0.000 0.425 10 W N 1.716 123.057 121.300 0.067 0.000 2.170 10 W HA -0.028 4.672 4.660 0.066 0.000 0.336 10 W C 0.320 176.872 176.519 0.056 0.000 1.283 10 W CA 0.233 57.634 57.345 0.094 0.000 1.224 10 W CB 0.304 29.860 29.460 0.160 0.000 1.132 10 W HN 0.296 8.795 8.180 0.531 0.000 0.571 11 S N 1.695 117.549 115.700 0.258 0.000 2.605 11 S HA 0.022 4.556 4.470 0.106 0.000 0.217 11 S C -0.798 173.897 174.600 0.158 0.000 0.958 11 S CA 0.440 58.728 58.200 0.147 0.000 0.919 11 S CB -0.175 63.078 63.200 0.088 0.000 0.780 11 S HN 0.001 8.481 8.310 0.282 0.000 0.507 12 K N -2.563 117.966 120.400 0.216 0.000 2.532 12 K HA 0.211 4.585 4.320 0.089 0.000 0.265 12 K C -1.425 175.223 176.600 0.081 0.000 0.948 12 K CA -0.594 55.765 56.287 0.120 0.000 0.842 12 K CB 1.945 34.497 32.500 0.087 0.000 1.392 12 K HN -0.518 7.852 8.250 0.339 0.083 0.436 13 M N -0.780 118.824 119.600 0.007 0.000 2.495 13 M HA 0.059 4.500 4.480 -0.066 0.000 0.237 13 M C -0.640 175.539 176.300 -0.201 0.000 1.131 13 M CA -0.675 54.579 55.300 -0.077 0.000 1.032 13 M CB 0.393 32.961 32.600 -0.053 0.000 1.513 13 M HN 0.117 8.413 8.290 0.009 0.000 0.488 14 N N 0.090 118.688 118.700 -0.169 0.000 2.426 14 N HA 0.171 4.751 4.740 -0.267 0.000 0.275 14 N C -1.222 174.115 175.510 -0.288 0.000 1.019 14 N CA -0.460 52.459 53.050 -0.219 0.000 0.941 14 N CB 0.818 39.226 38.487 -0.131 0.000 1.123 14 N HN -0.412 7.842 8.380 -0.096 0.068 0.486 15 L N 3.768 124.767 121.223 -0.374 0.000 2.424 15 L HA 0.475 4.615 4.340 -0.334 0.000 0.258 15 L C -1.440 175.325 176.870 -0.174 0.000 0.995 15 L CA -0.986 53.637 54.840 -0.361 0.000 0.821 15 L CB 4.529 46.262 42.059 -0.544 0.000 1.383 15 L HN 0.649 8.639 8.230 -0.401 0.000 0.410 16 T N -3.302 111.199 114.554 -0.088 0.000 2.906 16 T HA 0.822 5.289 4.350 -0.066 -0.157 0.295 16 T C -1.344 173.398 174.700 0.070 0.000 1.075 16 T CA -2.340 59.729 62.100 -0.053 0.000 1.005 16 T CB 3.288 72.086 68.868 -0.117 0.000 1.136 16 T HN -0.105 8.066 8.240 -0.115 0.000 0.498 17 Y N -2.465 117.798 120.300 -0.062 0.000 2.597 17 Y HA 0.815 5.512 4.550 0.002 -0.146 0.340 17 Y C -3.225 172.643 175.900 -0.053 0.000 1.097 17 Y CA -2.159 55.926 58.100 -0.025 0.000 1.037 17 Y CB 3.493 41.971 38.460 0.030 0.000 1.305 17 Y HN 0.137 8.125 8.280 -0.487 0.000 0.463 18 R N -0.694 119.838 120.500 0.053 0.000 2.548 18 R HA 0.480 4.731 4.340 -0.149 0.000 0.280 18 R C -2.069 174.214 176.300 -0.029 0.000 1.061 18 R CA -0.984 55.083 56.100 -0.054 0.000 0.915 18 R CB 4.630 34.886 30.300 -0.074 0.000 1.210 18 R HN -0.072 8.292 8.270 0.157 0.000 0.442 19 I N 5.882 126.407 120.570 -0.075 0.000 2.337 19 I HA -0.060 3.951 4.170 -0.264 0.000 0.291 19 I C -0.067 175.895 176.117 -0.259 0.000 1.046 19 I CA 0.414 61.576 61.300 -0.230 0.000 1.324 19 I CB -0.055 37.758 38.000 -0.310 0.000 1.409 19 I HN 0.443 8.627 8.210 -0.042 0.000 0.494 20 V N 8.793 128.582 119.914 -0.209 0.000 2.453 20 V HA -0.311 3.738 4.120 -0.118 0.000 0.247 20 V C -0.393 175.582 176.094 -0.198 0.000 1.048 20 V CA 1.743 63.954 62.300 -0.148 0.000 1.049 20 V CB 0.370 32.145 31.823 -0.080 0.000 0.672 20 V HN 0.992 9.063 8.190 -0.199 0.000 0.457 21 N N -3.755 114.795 118.700 -0.249 0.000 2.823 21 N HA 0.015 4.542 4.740 -0.355 0.000 0.251 21 N C -2.253 173.050 175.510 -0.344 0.000 1.392 21 N CA -0.847 52.047 53.050 -0.260 0.000 0.864 21 N CB 0.804 39.288 38.487 -0.005 0.000 1.481 21 N HN -0.814 7.436 8.380 -0.217 0.000 0.508 22 Y N -2.358 117.926 120.300 -0.027 0.000 2.507 22 Y HA -0.038 4.593 4.550 0.135 0.000 0.254 22 Y C -0.448 175.325 175.900 -0.211 0.000 1.171 22 Y CA -0.590 57.492 58.100 -0.031 0.000 1.238 22 Y CB 0.159 38.543 38.460 -0.127 0.000 1.148 22 Y HN 0.112 8.360 8.280 -0.053 0.000 0.525 23 T N -0.866 113.565 114.554 -0.204 0.000 0.542 23 T HA -0.280 3.947 4.350 -0.205 0.000 0.774 23 T C -1.083 173.563 174.700 -0.090 0.000 0.992 23 T CA 0.446 62.340 62.100 -0.345 0.000 4.076 23 T CB 0.782 69.031 68.868 -1.031 0.000 2.303 23 T HN -0.352 7.771 8.240 -0.090 0.063 0.398 24 P HA 0.044 4.513 4.420 0.083 0.000 0.234 24 P C -0.880 176.436 177.300 0.026 0.000 1.167 24 P CA 0.969 64.093 63.100 0.039 0.000 0.763 24 P CB 0.182 31.905 31.700 0.038 0.000 0.835 25 D N -0.376 120.029 120.400 0.009 0.000 2.182 25 D HA -0.205 4.462 4.640 0.045 0.000 0.201 25 D C 0.190 176.522 176.300 0.054 0.000 0.986 25 D CA 2.057 56.086 54.000 0.049 0.000 0.847 25 D CB 0.320 41.192 40.800 0.119 0.000 0.942 25 D HN -0.429 7.852 8.370 -0.037 0.067 0.467 26 M N -4.763 114.867 119.600 0.049 0.000 2.618 26 M HA 0.286 4.793 4.480 0.045 0.000 0.281 26 M C -1.770 174.572 176.300 0.071 0.000 1.267 26 M CA -1.158 54.178 55.300 0.059 0.000 0.845 26 M CB 4.871 37.517 32.600 0.077 0.000 1.732 26 M HN -0.870 7.419 8.290 0.027 0.018 0.461 27 T N -2.485 112.087 114.554 0.031 0.000 2.860 27 T HA 0.036 4.336 4.350 -0.084 0.000 0.299 27 T C 1.167 175.903 174.700 0.061 0.000 1.045 27 T CA -0.811 61.269 62.100 -0.032 0.000 1.071 27 T CB 1.484 70.294 68.868 -0.095 0.000 0.985 27 T HN 0.228 8.479 8.240 0.019 0.000 0.537 28 H N 1.819 120.790 119.070 -0.165 0.000 2.353 28 H HA -0.340 3.980 4.556 -0.392 0.000 0.300 28 H C 2.220 177.418 175.328 -0.217 0.000 1.090 28 H CA 3.279 59.078 56.048 -0.416 0.000 1.327 28 H CB -0.164 29.119 29.762 -0.798 0.000 1.383 28 H HN 0.575 8.556 8.280 -0.498 0.000 0.508 29 S N -0.457 115.226 115.700 -0.028 0.000 2.368 29 S HA -0.290 4.316 4.470 0.014 -0.127 0.225 29 S C 2.321 176.949 174.600 0.046 0.000 1.030 29 S CA 4.252 62.454 58.200 0.003 0.000 0.999 29 S CB -0.266 62.921 63.200 -0.020 0.000 0.844 29 S HN 0.201 8.456 8.310 -0.082 0.006 0.459 30 E N 1.493 121.719 120.200 0.044 0.000 2.072 30 E HA -0.280 4.100 4.350 0.049 0.000 0.191 30 E C 2.408 179.058 176.600 0.085 0.000 0.985 30 E CA 2.914 59.349 56.400 0.057 0.000 0.801 30 E CB -0.015 29.713 29.700 0.048 0.000 0.750 30 E HN -0.830 7.537 8.360 0.024 0.007 0.452 31 V N -0.090 119.903 119.914 0.131 0.000 2.358 31 V HA -0.436 3.709 4.120 0.042 0.000 0.246 31 V C 1.812 178.067 176.094 0.268 0.000 1.047 31 V CA 4.248 66.654 62.300 0.177 0.000 1.035 31 V CB -0.280 31.761 31.823 0.364 0.000 0.658 31 V HN -0.279 7.992 8.190 0.135 0.000 0.452 32 E N -0.591 119.803 120.200 0.325 0.000 2.058 32 E HA -0.435 4.259 4.350 0.574 0.000 0.194 32 E C 2.400 179.175 176.600 0.291 0.000 0.997 32 E CA 3.686 60.317 56.400 0.385 0.000 0.801 32 E CB -0.301 29.563 29.700 0.273 0.000 0.746 32 E HN 0.196 8.704 8.360 0.247 0.000 0.450 33 K N -2.134 118.375 120.400 0.182 0.000 2.147 33 K HA -0.282 4.136 4.320 0.164 0.000 0.205 33 K C 2.094 178.776 176.600 0.138 0.000 1.049 33 K CA 2.863 59.237 56.287 0.145 0.000 0.936 33 K CB -0.541 32.014 32.500 0.091 0.000 0.722 33 K HN -0.546 7.795 8.250 0.151 0.000 0.446 34 A N 0.439 123.306 122.820 0.078 0.000 1.883 34 A HA -0.280 4.117 4.320 0.128 0.000 0.217 34 A C 1.929 179.518 177.584 0.008 0.000 1.186 34 A CA 3.047 55.093 52.037 0.016 0.000 0.624 34 A CB -0.584 18.307 19.000 -0.181 0.000 0.822 34 A HN -0.597 7.492 8.150 0.070 0.103 0.444 35 F N -2.872 117.173 119.950 0.159 0.000 2.186 35 F HA -0.353 4.186 4.527 0.020 0.000 0.299 35 F C 2.049 177.931 175.800 0.137 0.000 1.090 35 F CA 3.485 61.545 58.000 0.100 0.000 1.307 35 F CB -0.481 38.607 39.000 0.147 0.000 1.019 35 F HN -0.627 7.668 8.300 -0.008 0.000 0.489 36 K N -0.496 120.129 120.400 0.375 0.000 2.063 36 K HA -0.472 4.076 4.320 0.380 0.000 0.208 36 K C 2.346 179.081 176.600 0.226 0.000 1.048 36 K CA 3.968 60.439 56.287 0.307 0.000 0.928 36 K CB -0.460 32.181 32.500 0.234 0.000 0.713 36 K HN -0.205 8.265 8.250 0.367 0.000 0.442 37 K N -1.126 119.403 120.400 0.215 0.000 2.057 37 K HA -0.346 4.067 4.320 0.155 0.000 0.207 37 K C 2.225 179.002 176.600 0.295 0.000 1.049 37 K CA 3.216 59.643 56.287 0.232 0.000 0.931 37 K CB -0.264 32.373 32.500 0.228 0.000 0.714 37 K HN -0.032 8.348 8.250 0.217 0.000 0.440 38 A N 0.124 123.067 122.820 0.206 0.000 1.858 38 A HA -0.305 3.974 4.320 -0.069 0.000 0.216 38 A C 1.905 179.312 177.584 -0.295 0.000 1.190 38 A CA 3.248 55.197 52.037 -0.147 0.000 0.617 38 A CB -0.629 18.129 19.000 -0.403 0.000 0.827 38 A HN -0.559 7.630 8.150 0.203 0.083 0.443 39 F N -1.918 117.836 119.950 -0.327 0.000 2.171 39 F HA -0.393 3.652 4.527 -0.804 0.000 0.300 39 F C 1.963 177.669 175.800 -0.157 0.000 1.090 39 F CA 3.767 61.451 58.000 -0.527 0.000 1.293 39 F CB -0.520 38.079 39.000 -0.668 0.000 1.013 39 F HN -0.209 7.885 8.300 -0.343 0.000 0.486 40 K N 0.938 121.414 120.400 0.126 0.000 2.002 40 K HA -0.212 4.189 4.320 0.135 0.000 0.209 40 K C 2.483 179.123 176.600 0.067 0.000 1.048 40 K CA 2.520 58.875 56.287 0.113 0.000 0.930 40 K CB -0.691 31.871 32.500 0.103 0.000 0.714 40 K HN 0.186 8.445 8.250 0.139 0.075 0.438 41 V N -0.916 119.010 119.914 0.019 0.000 2.332 41 V HA -0.313 3.960 4.120 -0.052 -0.184 0.248 41 V C 2.642 178.626 176.094 -0.185 0.000 1.055 41 V CA 4.573 66.815 62.300 -0.097 0.000 1.038 41 V CB -0.306 31.438 31.823 -0.131 0.000 0.651 41 V HN 0.032 8.255 8.190 0.054 0.000 0.450 42 W N -2.000 119.280 121.300 -0.034 0.000 2.453 42 W HA -0.249 4.410 4.660 -0.002 0.000 0.289 42 W C 2.555 179.100 176.519 0.043 0.000 1.215 42 W CA 2.287 59.611 57.345 -0.035 0.000 1.297 42 W CB 0.277 29.636 29.460 -0.168 0.000 1.113 42 W HN -0.055 8.109 8.180 -0.026 0.000 0.551 43 S N -0.280 115.607 115.700 0.312 0.000 2.474 43 S HA -0.082 4.704 4.470 0.330 -0.118 0.235 43 S C 2.577 177.272 174.600 0.158 0.000 0.997 43 S CA 2.280 60.655 58.200 0.292 0.000 0.949 43 S CB -0.818 62.583 63.200 0.334 0.000 0.766 43 S HN 0.501 8.840 8.310 0.257 0.125 0.517 44 D N 3.127 123.593 120.400 0.110 0.000 2.144 44 D HA -0.185 4.490 4.640 0.058 0.000 0.199 44 D C 1.043 177.377 176.300 0.056 0.000 0.984 44 D CA 3.047 57.082 54.000 0.059 0.000 0.834 44 D CB 0.048 40.859 40.800 0.019 0.000 0.955 44 D HN -0.107 8.176 8.370 0.106 0.151 0.465 45 V N -7.335 112.624 119.914 0.074 0.000 3.085 45 V HA 0.429 4.583 4.120 0.056 0.000 0.345 45 V C -1.682 174.468 176.094 0.095 0.000 1.397 45 V CA -1.822 60.523 62.300 0.074 0.000 1.165 45 V CB 0.087 31.951 31.823 0.068 0.000 1.153 45 V HN -0.730 7.509 8.190 0.094 0.007 0.495 46 T N -1.824 112.783 114.554 0.089 0.000 2.937 46 T HA 0.476 4.838 4.350 0.020 0.000 0.297 46 T C -1.710 172.988 174.700 -0.004 0.000 0.991 46 T CA -3.117 58.997 62.100 0.023 0.000 0.990 46 T CB 1.924 70.776 68.868 -0.027 0.000 0.991 46 T HN -0.727 7.396 8.240 0.103 0.179 0.440 47 P HA 0.020 4.431 4.420 -0.015 0.000 0.259 47 P C -1.285 175.947 177.300 -0.113 0.000 1.307 47 P CA -0.077 63.003 63.100 -0.034 0.000 0.768 47 P CB -0.283 31.413 31.700 -0.006 0.000 1.199 48 L N -1.934 119.174 121.223 -0.190 0.000 2.456 48 L HA -0.178 4.072 4.340 -0.376 -0.136 0.272 48 L C -0.086 176.463 176.870 -0.535 0.000 1.189 48 L CA 0.348 54.931 54.840 -0.428 0.000 0.846 48 L CB 0.581 42.285 42.059 -0.592 0.000 1.111 48 L HN -0.699 7.295 8.230 -0.145 0.149 0.475 49 N N 2.807 121.143 118.700 -0.606 0.000 2.424 49 N HA 0.229 4.802 4.740 -0.277 0.000 0.271 49 N C -1.643 173.483 175.510 -0.640 0.000 0.985 49 N CA -1.017 51.766 53.050 -0.445 0.000 0.921 49 N CB 1.272 39.613 38.487 -0.243 0.000 1.149 49 N HN 0.615 8.656 8.380 -0.564 0.000 0.492 50 F N 3.598 123.463 119.950 -0.142 0.000 2.427 50 F HA 0.489 5.091 4.527 -0.189 -0.188 0.346 50 F C 0.728 176.440 175.800 -0.145 0.000 1.120 50 F CA -0.919 56.957 58.000 -0.208 0.000 1.033 50 F CB 1.790 40.490 39.000 -0.500 0.000 1.126 50 F HN 0.494 8.778 8.300 -0.027 0.000 0.462 51 T N 5.920 120.468 114.554 -0.011 0.000 2.824 51 T HA 0.282 4.583 4.350 -0.081 0.000 0.282 51 T C -1.620 172.856 174.700 -0.373 0.000 0.993 51 T CA -0.940 61.082 62.100 -0.129 0.000 0.967 51 T CB 2.065 70.844 68.868 -0.149 0.000 0.960 51 T HN 0.362 8.590 8.240 -0.020 0.000 0.441 52 R N 7.925 128.159 120.500 -0.444 0.000 2.340 52 R HA 0.149 3.657 4.340 -1.613 -0.137 0.300 52 R C -0.732 175.299 176.300 -0.448 0.000 1.069 52 R CA -0.080 55.553 56.100 -0.780 0.000 0.984 52 R CB 0.745 30.811 30.300 -0.390 0.000 1.003 52 R HN 0.375 8.508 8.270 -0.230 0.000 0.459 53 L N 6.381 127.350 121.223 -0.422 0.000 2.295 53 L HA 0.285 4.450 4.340 -0.293 0.000 0.285 53 L C -0.149 176.679 176.870 -0.071 0.000 1.035 53 L CA -1.047 53.645 54.840 -0.247 0.000 0.806 53 L CB 0.991 42.931 42.059 -0.199 0.000 1.214 53 L HN -0.248 7.641 8.230 -0.569 0.000 0.426 54 H N 0.368 119.376 119.070 -0.104 0.000 2.395 54 H HA -0.213 4.313 4.556 -0.049 0.000 0.299 54 H C -0.018 175.280 175.328 -0.052 0.000 1.070 54 H CA 1.619 57.632 56.048 -0.059 0.000 1.356 54 H CB 1.004 30.744 29.762 -0.037 0.000 1.401 54 H HN 0.498 8.641 8.280 -0.228 0.000 0.524 55 D N -4.266 116.177 120.400 0.072 0.000 2.596 55 D HA 0.071 4.720 4.640 0.014 0.000 0.262 55 D C -0.107 176.183 176.300 -0.016 0.000 1.210 55 D CA -0.411 53.602 54.000 0.021 0.000 0.873 55 D CB 2.914 43.731 40.800 0.030 0.000 1.408 55 D HN -0.525 7.870 8.370 0.041 0.000 0.441 56 G N -1.338 107.449 108.800 -0.020 0.000 2.655 56 G HA2 -0.276 3.668 3.960 -0.027 0.000 0.680 56 G HA3 -0.276 3.662 3.960 -0.037 0.000 0.680 56 G C -1.943 172.934 174.900 -0.039 0.000 1.302 56 G CA -0.611 44.470 45.100 -0.031 0.000 0.872 56 G HN -0.031 8.250 8.290 -0.014 0.000 0.540 57 I N 0.123 120.668 120.570 -0.042 0.000 2.385 57 I HA 0.116 4.262 4.170 -0.040 0.000 0.294 57 I C -0.565 175.527 176.117 -0.042 0.000 0.988 57 I CA -0.057 61.217 61.300 -0.043 0.000 1.265 57 I CB 0.867 38.837 38.000 -0.050 0.000 1.388 57 I HN 0.063 8.249 8.210 -0.040 0.000 0.480 58 A N 6.736 129.536 122.820 -0.033 0.000 2.322 58 A HA 0.248 4.545 4.320 -0.039 0.000 0.327 58 A C -0.970 176.626 177.584 0.020 0.000 1.134 58 A CA -1.566 50.457 52.037 -0.025 0.000 0.831 58 A CB 2.881 21.857 19.000 -0.042 0.000 1.288 58 A HN -0.008 8.126 8.150 -0.028 0.000 0.472 59 D N -0.820 119.603 120.400 0.038 0.000 2.104 59 D HA -0.211 4.503 4.640 0.123 0.000 0.194 59 D C 0.638 177.032 176.300 0.157 0.000 0.994 59 D CA 3.199 57.264 54.000 0.107 0.000 0.830 59 D CB 0.712 41.550 40.800 0.064 0.000 0.959 59 D HN -0.214 8.160 8.370 0.007 0.000 0.452 60 I N 0.424 121.089 120.570 0.158 0.000 2.337 60 I HA 0.169 4.661 4.170 0.186 -0.210 0.285 60 I C -1.546 174.661 176.117 0.150 0.000 1.041 60 I CA -0.986 60.431 61.300 0.195 0.000 1.199 60 I CB 0.167 38.343 38.000 0.292 0.000 1.370 60 I HN -0.404 7.890 8.210 0.139 0.000 0.470 61 M N 5.949 125.602 119.600 0.088 0.000 2.238 61 M HA 0.692 5.355 4.480 0.039 -0.159 0.350 61 M C -1.540 174.763 176.300 0.005 0.000 1.138 61 M CA -0.802 54.522 55.300 0.041 0.000 1.040 61 M CB 1.898 34.515 32.600 0.029 0.000 1.639 61 M HN 0.082 8.425 8.290 0.089 0.000 0.451 62 I N 4.063 124.580 120.570 -0.088 0.000 2.412 62 I HA 0.746 5.067 4.170 -0.071 -0.194 0.296 62 I C -0.670 175.316 176.117 -0.220 0.000 0.987 62 I CA -1.231 59.954 61.300 -0.191 0.000 1.180 62 I CB 1.901 39.604 38.000 -0.495 0.000 1.340 62 I HN 0.355 8.505 8.210 -0.100 0.000 0.455 63 S N 4.125 119.709 115.700 -0.194 0.000 2.596 63 S HA 0.632 5.197 4.470 -0.176 -0.200 0.270 63 S C -1.485 172.932 174.600 -0.305 0.000 1.155 63 S CA -1.596 56.490 58.200 -0.190 0.000 0.827 63 S CB 3.434 66.598 63.200 -0.059 0.000 1.130 63 S HN 0.126 8.395 8.310 -0.069 0.000 0.467 64 F N 0.381 120.330 119.950 -0.002 0.000 2.411 64 F HA 0.428 5.175 4.527 0.125 -0.145 0.352 64 F C 0.861 176.692 175.800 0.052 0.000 1.123 64 F CA -0.507 57.520 58.000 0.045 0.000 1.044 64 F CB 2.230 41.227 39.000 -0.004 0.000 1.135 64 F HN -0.373 8.236 8.300 0.225 -0.173 0.461 65 G N 2.336 111.251 108.800 0.192 0.000 2.705 65 G HA2 0.679 4.735 3.960 0.160 0.000 0.299 65 G HA3 0.679 4.741 3.960 0.170 0.000 0.299 65 G C -2.889 172.101 174.900 0.149 0.000 1.315 65 G CA -1.697 43.501 45.100 0.163 0.000 1.045 65 G HN 1.136 9.418 8.290 0.168 0.109 0.517 66 I N -2.372 118.314 120.570 0.192 0.000 3.042 66 I HA 0.203 4.429 4.170 0.094 0.000 0.310 66 I C -0.178 176.103 176.117 0.274 0.000 1.117 66 I CA -1.632 59.766 61.300 0.162 0.000 1.003 66 I CB 3.659 41.743 38.000 0.140 0.000 1.228 66 I HN -0.029 8.329 8.210 0.246 0.000 0.443 67 K N 2.294 122.838 120.400 0.241 0.000 2.032 67 K HA -0.389 4.173 4.320 0.403 0.000 0.225 67 K C -0.281 176.526 176.600 0.345 0.000 0.881 67 K CA 2.451 58.925 56.287 0.312 0.000 1.002 67 K CB -0.077 32.529 32.500 0.176 0.000 0.748 67 K HN 0.237 8.893 8.250 0.153 -0.314 0.569 68 E N -2.524 117.809 120.200 0.222 0.000 2.344 68 E HA -0.142 4.298 4.350 0.151 0.000 0.270 68 E C -0.874 175.877 176.600 0.252 0.000 1.021 68 E CA 0.593 57.100 56.400 0.178 0.000 0.887 68 E CB -0.095 29.668 29.700 0.105 0.000 0.997 68 E HN -0.073 8.392 8.360 0.176 0.000 0.429 69 H N 3.267 122.392 119.070 0.092 0.000 2.907 69 H HA 0.072 4.690 4.556 0.103 0.000 0.233 69 H C -0.484 174.865 175.328 0.036 0.000 1.285 69 H CA -0.678 55.433 56.048 0.104 0.000 0.981 69 H CB -0.527 29.375 29.762 0.233 0.000 2.255 69 H HN 0.411 8.790 8.280 0.166 0.000 0.601 70 G N 1.167 109.851 108.800 -0.193 0.000 2.338 70 G HA2 -0.332 3.549 3.960 -0.131 0.000 0.296 70 G HA3 -0.332 3.502 3.960 -0.210 0.000 0.296 70 G C -1.447 173.199 174.900 -0.423 0.000 1.040 70 G CA 0.742 45.697 45.100 -0.242 0.000 1.004 70 G HN 0.224 8.482 8.290 -0.053 0.000 0.509 71 D N -1.901 118.241 120.400 -0.431 0.000 2.609 71 D HA 0.020 4.201 4.640 -0.765 0.000 0.239 71 D C -0.580 175.426 176.300 -0.491 0.000 1.229 71 D CA -1.128 52.493 54.000 -0.631 0.000 0.808 71 D CB 2.753 43.190 40.800 -0.604 0.000 1.448 71 D HN -0.627 7.575 8.370 -0.281 0.000 0.433 72 F N -2.678 117.134 119.950 -0.229 0.000 2.725 72 F HA 0.184 4.558 4.527 -0.256 0.000 0.303 72 F C -0.485 174.964 175.800 -0.584 0.000 1.167 72 F CA -0.002 57.761 58.000 -0.395 0.000 1.403 72 F CB 0.036 38.743 39.000 -0.490 0.000 1.077 72 F HN 0.026 6.626 8.300 -2.834 0.000 0.537 73 Y N -0.828 119.346 120.300 -0.211 0.000 2.525 73 Y HA 0.261 4.719 4.550 -0.152 0.000 0.365 73 Y C -2.364 173.319 175.900 -0.361 0.000 0.929 73 Y CA -3.532 54.420 58.100 -0.246 0.000 1.196 73 Y CB -1.200 37.052 38.460 -0.347 0.000 1.232 73 Y HN -0.514 7.429 8.280 -0.347 0.129 0.613 74 P HA -0.145 4.204 4.420 -0.118 0.000 0.269 74 P C -0.754 176.397 177.300 -0.248 0.000 1.211 74 P CA -0.379 62.636 63.100 -0.141 0.000 0.781 74 P CB 0.594 32.283 31.700 -0.018 0.000 0.877 75 F N -0.445 119.529 119.950 0.040 0.000 2.378 75 F HA -0.047 4.465 4.527 -0.024 0.000 0.319 75 F C 0.854 176.658 175.800 0.007 0.000 1.155 75 F CA -0.132 57.869 58.000 0.002 0.000 1.157 75 F CB 0.646 39.649 39.000 0.005 0.000 1.252 75 F HN -0.563 7.815 8.300 0.130 0.000 0.550 76 D N -1.039 119.475 120.400 0.190 0.000 2.358 76 D HA -0.036 4.652 4.640 0.081 0.000 0.224 76 D C 0.146 176.498 176.300 0.087 0.000 1.123 76 D CA -0.784 53.274 54.000 0.098 0.000 0.833 76 D CB -0.309 40.525 40.800 0.057 0.000 0.946 76 D HN 0.277 8.780 8.370 0.222 0.000 0.505 77 G N 0.599 109.467 108.800 0.113 0.000 2.378 77 G HA2 -0.235 3.765 3.960 0.067 0.000 0.198 77 G HA3 -0.235 3.752 3.960 0.045 0.000 0.198 77 G C -2.095 172.814 174.900 0.016 0.000 1.223 77 G CA -0.689 44.447 45.100 0.060 0.000 1.088 77 G HN -0.586 7.724 8.290 0.186 0.091 0.530 78 P HA 0.005 4.377 4.420 -0.081 0.000 0.212 78 P C -0.659 176.598 177.300 -0.072 0.000 1.180 78 P CA 0.899 63.972 63.100 -0.045 0.000 0.906 78 P CB 0.564 32.254 31.700 -0.015 0.000 0.782 79 S N -2.453 113.240 115.700 -0.013 0.000 2.603 79 S HA -0.182 4.241 4.470 -0.078 0.000 0.268 79 S C 0.571 175.133 174.600 -0.064 0.000 1.317 79 S CA 0.108 58.296 58.200 -0.021 0.000 1.012 79 S CB 1.019 64.259 63.200 0.066 0.000 0.926 79 S HN -0.415 7.902 8.310 0.011 0.000 0.539 80 G N -0.248 108.490 108.800 -0.103 0.000 2.545 80 G HA2 -0.245 3.692 3.960 -0.038 0.000 0.211 80 G HA3 -0.245 4.112 3.960 -0.013 -0.405 0.211 80 G C -1.748 173.100 174.900 -0.087 0.000 1.167 80 G CA -0.517 44.549 45.100 -0.057 0.000 1.151 80 G HN 0.023 8.229 8.290 -0.141 0.000 0.581 81 L N 3.730 124.958 121.223 0.007 0.000 2.565 81 L HA -0.181 4.149 4.340 -0.016 0.000 0.275 81 L C 0.209 177.092 176.870 0.023 0.000 1.137 81 L CA 0.214 55.084 54.840 0.050 0.000 0.915 81 L CB -0.290 41.861 42.059 0.154 0.000 1.232 81 L HN 0.138 8.402 8.230 0.056 0.000 0.473 82 L N 1.099 122.258 121.223 -0.106 0.000 2.313 82 L HA -0.089 4.471 4.340 -0.246 -0.367 0.214 82 L C -0.433 176.464 176.870 0.045 0.000 1.119 82 L CA 0.973 55.730 54.840 -0.137 0.000 0.809 82 L CB 0.636 42.553 42.059 -0.237 0.000 0.933 82 L HN -0.168 7.990 8.230 -0.120 0.000 0.449 83 A N -7.062 115.757 122.820 -0.002 0.000 2.522 83 A HA 0.098 4.471 4.320 -0.027 -0.070 0.291 83 A C -2.375 175.206 177.584 -0.005 0.000 1.039 83 A CA -0.402 51.544 52.037 -0.151 0.000 0.643 83 A CB 2.079 20.601 19.000 -0.797 0.000 1.310 83 A HN -0.803 7.325 8.150 0.015 0.030 0.436 84 H N -4.294 114.609 119.070 -0.279 0.000 3.003 84 H HA 0.333 4.726 4.556 -0.272 0.000 0.327 84 H C -3.002 172.130 175.328 -0.328 0.000 1.353 84 H CA -0.568 55.311 56.048 -0.282 0.000 1.142 84 H CB 1.938 31.537 29.762 -0.273 0.000 1.864 84 H HN -0.051 8.054 8.280 -0.291 0.000 0.529 85 A N -1.095 121.447 122.820 -0.464 0.000 2.593 85 A HA 0.384 4.480 4.320 -0.493 -0.072 0.290 85 A C -2.180 175.207 177.584 -0.328 0.000 1.126 85 A CA -1.012 50.785 52.037 -0.399 0.000 0.695 85 A CB 3.050 21.890 19.000 -0.268 0.000 1.290 85 A HN 0.313 8.253 8.150 -0.350 0.000 0.414 86 F N -1.139 118.684 119.950 -0.211 0.000 2.470 86 F HA 0.434 4.892 4.527 -0.115 0.000 0.329 86 F C -1.242 174.502 175.800 -0.092 0.000 1.072 86 F CA -1.784 56.144 58.000 -0.119 0.000 0.989 86 F CB 1.949 40.906 39.000 -0.071 0.000 1.193 86 F HN -0.067 8.563 8.300 0.177 -0.224 0.481 87 P HA 0.129 4.517 4.420 -0.054 0.000 0.271 87 P C -1.912 175.343 177.300 -0.076 0.000 1.238 87 P CA -1.362 61.719 63.100 -0.031 0.000 0.794 87 P CB -0.553 31.118 31.700 -0.047 0.000 0.959 88 P HA -0.154 3.889 4.420 -0.628 0.000 0.257 88 P C -0.656 176.389 177.300 -0.424 0.000 1.359 88 P CA 0.157 62.887 63.100 -0.617 0.000 1.239 88 P CB -0.893 30.157 31.700 -1.084 0.000 1.549 89 G N 3.202 111.884 108.800 -0.197 0.000 2.938 89 G HA2 0.383 4.279 3.960 -0.105 0.000 0.258 89 G HA3 0.383 4.341 3.960 -0.002 0.000 0.258 89 G C -2.070 172.816 174.900 -0.023 0.000 1.356 89 G CA -1.723 43.331 45.100 -0.078 0.000 1.052 89 G HN -0.429 7.784 8.290 -0.108 0.013 0.550 90 P HA -0.027 4.427 4.420 0.057 0.000 0.298 90 P C -0.348 176.986 177.300 0.057 0.000 1.404 90 P CA -0.484 62.647 63.100 0.050 0.000 0.795 90 P CB 0.388 32.115 31.700 0.046 0.000 1.842 91 N N -2.731 115.962 118.700 -0.011 0.000 2.084 91 N HA -0.191 4.536 4.740 -0.022 0.000 0.190 91 N C 1.186 176.628 175.510 -0.113 0.000 1.030 91 N CA 2.048 55.042 53.050 -0.094 0.000 0.849 91 N CB -0.388 37.955 38.487 -0.240 0.000 1.012 91 N HN 0.101 8.467 8.380 -0.024 0.000 0.423 92 Y N -2.571 117.711 120.300 -0.030 0.000 2.181 92 Y HA -0.225 4.265 4.550 -0.100 0.000 0.288 92 Y C 0.934 176.773 175.900 -0.101 0.000 1.146 92 Y CA 1.366 59.402 58.100 -0.106 0.000 1.164 92 Y CB -0.472 37.879 38.460 -0.181 0.000 0.982 92 Y HN -0.276 7.960 8.280 -0.074 0.000 0.515 93 G N -5.567 103.309 108.800 0.127 0.000 2.667 93 G HA2 -0.234 3.823 3.960 0.162 0.000 0.250 93 G HA3 -0.234 3.957 3.960 0.078 -0.184 0.250 93 G C -0.291 174.712 174.900 0.171 0.000 1.212 93 G CA -0.250 44.923 45.100 0.122 0.000 0.874 93 G HN -0.627 7.743 8.290 0.134 0.000 0.561 94 G N 0.030 108.951 108.800 0.202 0.000 2.175 94 G HA2 -0.431 3.737 3.960 0.346 0.000 0.265 94 G HA3 -0.431 3.845 3.960 0.526 0.000 0.265 94 G C -0.215 174.797 174.900 0.186 0.000 0.979 94 G CA 0.462 45.757 45.100 0.325 0.000 0.663 94 G HN -0.295 8.091 8.290 0.160 0.000 0.533 95 D N -0.470 119.995 120.400 0.108 0.000 2.358 95 D HA -0.019 4.656 4.640 0.057 0.000 0.244 95 D C -1.881 174.348 176.300 -0.118 0.000 1.163 95 D CA -1.138 52.874 54.000 0.021 0.000 0.945 95 D CB 0.866 41.670 40.800 0.006 0.000 1.152 95 D HN -0.850 7.518 8.370 0.129 0.080 0.451 96 A N -3.542 119.191 122.820 -0.145 0.000 2.437 96 A HA 0.567 4.779 4.320 -0.445 -0.158 0.293 96 A C -2.361 175.191 177.584 -0.053 0.000 1.038 96 A CA -0.673 51.216 52.037 -0.248 0.000 0.708 96 A CB 2.812 21.718 19.000 -0.157 0.000 1.251 96 A HN -0.269 7.874 8.150 -0.011 0.000 0.409 97 H N 2.081 120.953 119.070 -0.330 0.000 2.569 97 H HA 0.908 5.605 4.556 -0.028 -0.158 0.357 97 H C -0.967 174.210 175.328 -0.252 0.000 1.153 97 H CA -2.957 52.998 56.048 -0.155 0.000 1.193 97 H CB 3.772 33.477 29.762 -0.094 0.000 1.602 97 H HN 0.314 8.194 8.280 -0.666 0.000 0.523 98 F N -0.558 119.293 119.950 -0.165 0.000 2.577 98 F HA 0.278 4.782 4.527 -0.039 0.000 0.318 98 F C -1.289 174.516 175.800 0.009 0.000 1.065 98 F CA -1.509 56.381 58.000 -0.183 0.000 0.929 98 F CB 3.980 42.518 39.000 -0.770 0.000 1.237 98 F HN 0.530 8.927 8.300 0.162 0.000 0.468 99 D N 1.911 122.490 120.400 0.299 0.000 2.343 99 D HA 0.079 4.453 4.640 -0.444 0.000 0.255 99 D C 0.016 176.624 176.300 0.514 0.000 1.187 99 D CA 0.989 54.980 54.000 -0.014 0.000 0.875 99 D CB 0.437 41.069 40.800 -0.281 0.000 1.136 99 D HN -0.091 8.599 8.370 0.534 0.000 0.469 100 D N 3.784 124.379 120.400 0.325 0.000 2.349 100 D HA -0.026 4.966 4.640 0.587 0.000 0.215 100 D C -0.028 176.391 176.300 0.199 0.000 1.016 100 D CA 0.516 54.739 54.000 0.372 0.000 0.870 100 D CB 0.528 41.476 40.800 0.246 0.000 0.917 100 D HN 0.856 9.203 8.370 0.138 0.106 0.524 101 D N -1.998 118.458 120.400 0.093 0.000 2.347 101 D HA 0.039 4.703 4.640 0.039 0.000 0.213 101 D C -0.135 176.141 176.300 -0.039 0.000 0.985 101 D CA 1.043 55.057 54.000 0.023 0.000 0.879 101 D CB 0.392 41.194 40.800 0.003 0.000 0.919 101 D HN 0.219 8.563 8.370 0.054 0.058 0.526 102 E N -0.908 119.230 120.200 -0.102 0.000 2.280 102 E HA 0.223 4.452 4.350 -0.201 0.000 0.261 102 E C -0.892 175.473 176.600 -0.392 0.000 1.088 102 E CA -0.891 55.322 56.400 -0.312 0.000 0.915 102 E CB 1.456 30.790 29.700 -0.610 0.000 1.141 102 E HN -0.813 7.490 8.360 0.001 0.057 0.433 103 T N 3.413 117.737 114.554 -0.383 0.000 2.762 103 T HA 0.126 4.394 4.350 -0.136 0.000 0.303 103 T C -1.329 173.194 174.700 -0.295 0.000 0.977 103 T CA -0.231 61.723 62.100 -0.244 0.000 0.961 103 T CB 0.232 69.018 68.868 -0.137 0.000 0.944 103 T HN 0.186 8.234 8.240 -0.320 0.000 0.481 104 W N 7.363 128.701 121.300 0.064 0.000 2.335 104 W HA 0.147 4.898 4.660 0.151 0.000 0.306 104 W C -0.105 176.449 176.519 0.058 0.000 1.216 104 W CA -0.914 56.487 57.345 0.093 0.000 1.237 104 W CB 1.144 30.649 29.460 0.076 0.000 1.243 104 W HN 0.253 8.684 8.180 0.083 -0.202 0.493 105 T N 1.660 116.384 114.554 0.283 0.000 2.896 105 T HA 0.352 4.795 4.350 0.154 0.000 0.297 105 T C -1.192 173.626 174.700 0.195 0.000 1.108 105 T CA -2.061 60.145 62.100 0.175 0.000 1.004 105 T CB 1.898 70.820 68.868 0.090 0.000 1.159 105 T HN 0.124 8.560 8.240 0.326 0.000 0.499 106 S N 2.893 118.678 115.700 0.141 0.000 2.517 106 S HA 0.100 4.677 4.470 0.177 0.000 0.214 106 S C 0.087 174.769 174.600 0.136 0.000 0.991 106 S CA 0.112 58.395 58.200 0.139 0.000 0.906 106 S CB 0.080 63.334 63.200 0.089 0.000 0.789 106 S HN 0.611 8.986 8.310 0.108 0.000 0.513 107 S N 0.274 116.035 115.700 0.102 0.000 2.694 107 S HA 0.161 4.682 4.470 0.085 0.000 0.278 107 S C -0.007 174.614 174.600 0.035 0.000 1.152 107 S CA -0.611 57.627 58.200 0.064 0.000 1.010 107 S CB 1.561 64.766 63.200 0.009 0.000 1.104 107 S HN -0.660 7.653 8.310 0.088 0.049 0.547 108 S N 0.871 116.483 115.700 -0.147 0.000 3.919 108 S HA -0.017 4.050 4.470 -0.672 0.000 0.245 108 S C -0.920 173.496 174.600 -0.308 0.000 1.344 108 S CA 0.218 58.094 58.200 -0.540 0.000 0.896 108 S CB -0.958 61.698 63.200 -0.906 0.000 1.557 108 S HN 0.196 8.434 8.310 -0.119 0.000 0.468 109 K N 3.435 123.739 120.400 -0.161 0.000 2.532 109 K HA 0.100 4.313 4.320 -0.178 0.000 0.265 109 K C -1.175 175.334 176.600 -0.151 0.000 0.948 109 K CA -0.941 55.260 56.287 -0.144 0.000 0.842 109 K CB 2.443 34.884 32.500 -0.098 0.000 1.392 109 K HN -0.465 7.710 8.250 -0.068 0.034 0.436 110 G N 0.620 109.270 108.800 -0.250 0.000 2.602 110 G HA2 -0.336 3.278 3.960 -0.578 0.000 0.317 110 G HA3 -0.336 3.435 3.960 -0.315 0.000 0.317 110 G C -0.908 173.640 174.900 -0.587 0.000 1.327 110 G CA 0.722 45.560 45.100 -0.437 0.000 0.971 110 G HN 0.014 8.164 8.290 -0.234 0.000 0.540 111 Y N 1.106 121.219 120.300 -0.311 0.000 2.353 111 Y HA -0.052 4.124 4.550 -0.624 0.000 0.340 111 Y C -0.773 175.197 175.900 0.118 0.000 0.972 111 Y CA -1.111 56.764 58.100 -0.374 0.000 1.157 111 Y CB -0.081 38.011 38.460 -0.614 0.000 1.157 111 Y HN -0.192 7.926 8.280 -0.271 0.000 0.495 112 N N 3.666 122.713 118.700 0.578 0.000 2.454 112 N HA -0.145 5.042 4.740 0.440 -0.183 0.260 112 N C 0.640 176.531 175.510 0.635 0.000 1.218 112 N CA 0.677 54.062 53.050 0.559 0.000 0.904 112 N CB 1.690 40.519 38.487 0.569 0.000 1.065 112 N HN 0.842 9.739 8.380 0.862 0.000 0.462 113 L N 7.024 128.599 121.223 0.588 0.000 2.046 113 L HA -0.281 4.531 4.340 0.787 0.000 0.208 113 L C 0.834 177.896 176.870 0.320 0.000 1.077 113 L CA 2.918 58.066 54.840 0.512 0.000 0.747 113 L CB -0.044 42.149 42.059 0.225 0.000 0.896 113 L HN -0.349 8.179 8.230 0.497 0.000 0.432 114 F N -1.146 118.885 119.950 0.134 0.000 2.126 114 F HA -0.395 4.132 4.527 0.000 0.000 0.299 114 F C 1.068 176.938 175.800 0.116 0.000 1.096 114 F CA 3.907 61.939 58.000 0.054 0.000 1.255 114 F CB 0.007 38.998 39.000 -0.015 0.000 0.997 114 F HN 0.398 9.184 8.300 0.403 -0.244 0.479 115 L N -1.676 119.763 121.223 0.361 0.000 2.012 115 L HA -0.346 4.070 4.340 0.126 0.000 0.210 115 L C 2.324 179.329 176.870 0.227 0.000 1.073 115 L CA 3.253 58.224 54.840 0.217 0.000 0.748 115 L CB -1.150 41.018 42.059 0.182 0.000 0.891 115 L HN -0.766 7.915 8.230 0.469 -0.169 0.431 116 V N -1.204 118.946 119.914 0.393 0.000 2.379 116 V HA -0.484 3.831 4.120 0.324 0.000 0.245 116 V C 2.104 178.357 176.094 0.265 0.000 1.044 116 V CA 3.684 66.206 62.300 0.369 0.000 1.036 116 V CB -0.993 31.141 31.823 0.519 0.000 0.664 116 V HN -0.672 7.833 8.190 0.525 0.000 0.453 117 A N -0.283 122.682 122.820 0.242 0.000 1.865 117 A HA -0.377 4.153 4.320 0.350 0.000 0.217 117 A C 1.710 179.362 177.584 0.113 0.000 1.191 117 A CA 3.541 55.691 52.037 0.189 0.000 0.623 117 A CB -0.895 18.132 19.000 0.045 0.000 0.826 117 A HN 0.598 8.789 8.150 0.249 0.108 0.444 118 A N -2.794 119.986 122.820 -0.067 0.000 1.940 118 A HA -0.399 4.180 4.320 0.431 0.000 0.219 118 A C 1.259 179.017 177.584 0.291 0.000 1.176 118 A CA 2.882 54.999 52.037 0.133 0.000 0.631 118 A CB -0.766 18.066 19.000 -0.279 0.000 0.814 118 A HN -0.035 7.904 8.150 -0.352 0.000 0.446 119 H N 0.036 119.171 119.070 0.108 0.000 2.293 119 H HA -0.316 4.317 4.556 0.129 0.000 0.300 119 H C 2.066 177.427 175.328 0.054 0.000 1.082 119 H CA 3.885 59.998 56.048 0.109 0.000 1.308 119 H CB 0.414 30.260 29.762 0.141 0.000 1.375 119 H HN -0.485 7.835 8.280 0.237 0.102 0.495 120 E N -1.071 119.163 120.200 0.056 0.000 2.110 120 E HA -0.384 3.996 4.350 0.050 0.000 0.193 120 E C 2.204 178.655 176.600 -0.249 0.000 0.988 120 E CA 2.777 59.110 56.400 -0.113 0.000 0.804 120 E CB -0.722 28.806 29.700 -0.287 0.000 0.745 120 E HN -0.225 8.209 8.360 0.124 0.000 0.458 121 F N 0.904 120.730 119.950 -0.207 0.000 2.126 121 F HA -0.118 4.238 4.527 -0.284 0.000 0.299 121 F C 2.868 178.307 175.800 -0.602 0.000 1.096 121 F CA 2.811 60.561 58.000 -0.416 0.000 1.255 121 F CB -0.548 38.065 39.000 -0.645 0.000 0.997 121 F HN -0.352 7.810 8.300 -0.217 0.008 0.479 122 G N -1.997 106.523 108.800 -0.466 0.000 2.440 122 G HA2 -0.410 2.976 3.960 -0.957 0.000 0.218 122 G HA3 -0.410 3.264 3.960 -0.477 0.000 0.218 122 G C 1.279 175.899 174.900 -0.466 0.000 1.154 122 G CA 2.300 47.031 45.100 -0.616 0.000 0.767 122 G HN -0.206 7.838 8.290 -0.257 0.092 0.552 123 H N 2.559 121.428 119.070 -0.335 0.000 2.357 123 H HA 0.144 4.734 4.556 -0.268 -0.195 0.301 123 H C 3.567 178.806 175.328 -0.148 0.000 1.082 123 H CA 2.651 58.538 56.048 -0.268 0.000 1.342 123 H CB 0.210 29.794 29.762 -0.296 0.000 1.389 123 H HN -0.422 7.511 8.280 -0.434 0.087 0.511 124 S N 0.589 116.300 115.700 0.019 0.000 2.447 124 S HA -0.196 4.342 4.470 0.113 0.000 0.233 124 S C 1.598 176.345 174.600 0.245 0.000 1.006 124 S CA 3.473 61.758 58.200 0.141 0.000 0.957 124 S CB -0.176 63.154 63.200 0.218 0.000 0.773 124 S HN 0.096 8.306 8.310 -0.039 0.077 0.507 125 L N -1.032 120.258 121.223 0.111 0.000 2.599 125 L HA 0.081 4.732 4.340 0.518 0.000 0.230 125 L C 0.709 177.700 176.870 0.203 0.000 1.141 125 L CA 0.381 55.365 54.840 0.241 0.000 0.877 125 L CB 0.037 42.081 42.059 -0.025 0.000 1.009 125 L HN -0.256 7.792 8.230 -0.060 0.146 0.447 126 G N -2.216 106.616 108.800 0.053 0.000 2.157 126 G HA2 -0.428 3.511 3.960 -0.034 0.000 0.239 126 G HA3 -0.428 3.700 3.960 -0.020 -0.181 0.239 126 G C -0.356 174.528 174.900 -0.028 0.000 0.982 126 G CA 0.171 45.265 45.100 -0.010 0.000 0.650 126 G HN -0.450 7.659 8.290 0.027 0.197 0.527 127 L N -0.424 120.761 121.223 -0.063 0.000 2.375 127 L HA 0.154 4.478 4.340 -0.027 0.000 0.271 127 L C -0.856 175.920 176.870 -0.157 0.000 1.107 127 L CA -0.506 54.283 54.840 -0.086 0.000 0.806 127 L CB 0.680 42.681 42.059 -0.095 0.000 1.146 127 L HN -0.457 7.669 8.230 -0.088 0.051 0.447 128 D N 1.043 121.385 120.400 -0.096 0.000 2.487 128 D HA -0.016 4.564 4.640 -0.100 0.000 0.262 128 D C -0.412 175.816 176.300 -0.120 0.000 1.130 128 D CA -1.735 52.214 54.000 -0.085 0.000 1.038 128 D CB 2.726 43.541 40.800 0.025 0.000 1.142 128 D HN 0.077 8.423 8.370 -0.040 0.000 0.575 129 H N -0.858 118.259 119.070 0.080 0.000 2.928 129 H HA -0.049 4.679 4.556 0.090 -0.118 0.338 129 H C -0.269 175.109 175.328 0.083 0.000 1.047 129 H CA 1.563 57.668 56.048 0.095 0.000 1.435 129 H CB 0.512 30.341 29.762 0.111 0.000 1.428 129 H HN 0.150 8.476 8.280 0.076 0.000 0.590 130 S N 1.395 117.241 115.700 0.244 0.000 2.608 130 S HA 0.206 4.783 4.470 0.178 0.000 0.291 130 S C -0.097 174.674 174.600 0.285 0.000 1.146 130 S CA -1.759 56.580 58.200 0.230 0.000 1.043 130 S CB 1.540 64.883 63.200 0.239 0.000 1.037 130 S HN 0.368 8.715 8.310 0.279 0.131 0.520 131 K N 3.919 124.475 120.400 0.258 0.000 2.374 131 K HA 0.070 4.559 4.320 0.282 0.000 0.196 131 K C -0.574 176.292 176.600 0.444 0.000 1.023 131 K CA 0.052 56.526 56.287 0.312 0.000 1.103 131 K CB 0.462 33.072 32.500 0.183 0.000 0.848 131 K HN 0.436 8.808 8.250 0.204 0.000 0.528 132 D N 1.777 122.382 120.400 0.342 0.000 2.277 132 D HA 0.249 4.957 4.640 0.115 0.000 0.249 132 D C -0.549 175.713 176.300 -0.063 0.000 1.134 132 D CA -2.763 51.329 54.000 0.153 0.000 0.863 132 D CB 1.444 42.304 40.800 0.101 0.000 1.143 132 D HN -0.616 7.882 8.370 0.318 0.062 0.458 133 P HA -0.062 2.750 4.420 -2.679 0.000 0.225 133 P C -0.050 176.963 177.300 -0.478 0.000 1.148 133 P CA 0.629 63.072 63.100 -1.094 0.000 0.779 133 P CB 0.359 31.645 31.700 -0.689 0.000 0.780 134 G N -1.995 106.695 108.800 -0.183 0.000 2.939 134 G HA2 -0.030 3.932 3.960 0.004 0.000 0.210 134 G HA3 -0.030 3.918 3.960 -0.019 0.000 0.210 134 G C -0.950 174.025 174.900 0.126 0.000 1.160 134 G CA -0.503 44.588 45.100 -0.015 0.000 0.770 134 G HN 0.173 8.832 8.290 -0.149 -0.458 0.543 135 A N -0.384 122.508 122.820 0.120 0.000 2.316 135 A HA 0.077 4.548 4.320 0.252 0.000 0.284 135 A C 0.306 178.062 177.584 0.286 0.000 1.115 135 A CA -1.047 51.129 52.037 0.232 0.000 0.812 135 A CB 1.660 20.797 19.000 0.229 0.000 1.064 135 A HN -0.624 7.461 8.150 0.045 0.092 0.489 136 L N 2.856 124.258 121.223 0.299 0.000 2.141 136 L HA -0.218 4.222 4.340 0.167 0.000 0.209 136 L C 1.642 178.745 176.870 0.388 0.000 1.094 136 L CA 2.401 57.394 54.840 0.255 0.000 0.763 136 L CB 0.045 42.228 42.059 0.207 0.000 0.908 136 L HN 0.115 8.679 8.230 0.317 -0.143 0.437 137 M N -3.882 115.921 119.600 0.339 0.000 2.747 137 M HA -0.071 4.576 4.480 0.278 0.000 0.221 137 M C -0.221 176.359 176.300 0.467 0.000 1.107 137 M CA -1.477 54.001 55.300 0.297 0.000 1.031 137 M CB -2.656 29.985 32.600 0.068 0.000 1.727 137 M HN -0.368 8.081 8.290 0.297 0.019 0.517 138 F N 4.232 124.351 119.950 0.282 0.000 2.504 138 F HA 0.137 4.990 4.527 0.209 -0.201 0.369 138 F C -1.217 174.730 175.800 0.244 0.000 1.082 138 F CA -1.790 56.342 58.000 0.220 0.000 1.216 138 F CB 1.091 40.174 39.000 0.139 0.000 1.108 138 F HN -0.812 7.667 8.300 0.530 0.139 0.554 139 P HA -0.139 4.303 4.420 0.036 0.000 0.226 139 P C -1.709 175.495 177.300 -0.160 0.000 1.146 139 P CA 0.769 63.749 63.100 -0.200 0.000 0.773 139 P CB 0.139 31.593 31.700 -0.411 0.000 0.772 140 I N -2.422 118.073 120.570 -0.123 0.000 2.441 140 I HA 0.075 4.298 4.170 0.089 0.000 0.295 140 I C -1.283 175.012 176.117 0.296 0.000 0.994 140 I CA -1.247 60.134 61.300 0.134 0.000 1.144 140 I CB 2.126 40.253 38.000 0.211 0.000 1.314 140 I HN -0.837 7.106 8.210 -0.332 0.068 0.445 141 Y N 7.770 128.166 120.300 0.160 0.000 2.465 141 Y HA -0.055 4.596 4.550 0.169 0.000 0.331 141 Y C -0.969 175.055 175.900 0.206 0.000 1.102 141 Y CA 1.260 59.474 58.100 0.190 0.000 1.358 141 Y CB 0.599 39.206 38.460 0.244 0.000 1.213 141 Y HN 0.084 8.578 8.280 0.356 0.000 0.525 142 T N 6.909 121.210 114.554 -0.421 0.000 2.933 142 T HA 0.106 4.471 4.350 0.024 0.000 0.305 142 T C -1.869 172.618 174.700 -0.356 0.000 1.092 142 T CA -1.698 60.284 62.100 -0.197 0.000 1.008 142 T CB 1.950 70.794 68.868 -0.040 0.000 1.102 142 T HN -0.129 7.731 8.240 -0.633 0.000 0.469 143 Y N 4.638 124.818 120.300 -0.201 0.000 2.309 143 Y HA 0.107 4.539 4.550 -0.195 0.000 0.327 143 Y C -1.104 174.739 175.900 -0.095 0.000 1.172 143 Y CA 1.038 59.061 58.100 -0.129 0.000 1.280 143 Y CB 0.830 39.291 38.460 0.003 0.000 1.234 143 Y HN 0.168 8.539 8.280 0.152 0.000 0.512 144 T N 6.172 120.256 114.554 -0.783 0.000 2.900 144 T HA 0.184 4.426 4.350 -0.180 0.000 0.303 144 T C -1.316 173.060 174.700 -0.539 0.000 1.142 144 T CA -2.077 59.763 62.100 -0.432 0.000 1.007 144 T CB 1.386 70.075 68.868 -0.298 0.000 1.156 144 T HN -0.258 7.207 8.240 -1.292 0.000 0.490 145 G N 1.576 110.262 108.800 -0.189 0.000 2.367 145 G HA2 0.008 3.883 3.960 -0.141 0.000 0.282 145 G HA3 0.008 3.944 3.960 -0.040 0.000 0.282 145 G C -0.192 174.622 174.900 -0.144 0.000 1.140 145 G CA -0.067 44.955 45.100 -0.129 0.000 1.088 145 G HN 0.350 8.603 8.290 -0.062 0.000 0.431 146 K N 4.113 124.355 120.400 -0.265 0.000 2.525 146 K HA -0.180 3.989 4.320 -0.250 0.000 0.192 146 K C 0.800 177.271 176.600 -0.216 0.000 1.029 146 K CA 0.622 56.726 56.287 -0.305 0.000 1.029 146 K CB -0.092 32.096 32.500 -0.520 0.000 0.814 146 K HN 0.064 8.131 8.250 -0.305 0.000 0.503 147 S N -0.609 114.972 115.700 -0.198 0.000 2.359 147 S HA -0.188 4.105 4.470 -0.295 0.000 0.224 147 S C 0.645 175.007 174.600 -0.397 0.000 1.035 147 S CA 2.436 60.441 58.200 -0.326 0.000 1.018 147 S CB 0.172 63.145 63.200 -0.378 0.000 0.876 147 S HN -0.032 8.083 8.310 -0.164 0.097 0.448 148 H N -2.717 116.336 119.070 -0.028 0.000 2.750 148 H HA 0.164 4.694 4.556 -0.042 0.000 0.252 148 H C -1.535 173.772 175.328 -0.034 0.000 1.176 148 H CA -1.313 54.712 56.048 -0.037 0.000 0.987 148 H CB 0.211 29.944 29.762 -0.048 0.000 1.810 148 H HN -0.301 7.946 8.280 -0.054 0.000 0.630 149 F N 2.934 122.854 119.950 -0.049 0.000 2.543 149 F HA -0.187 4.305 4.527 -0.058 0.000 0.375 149 F C -1.485 174.268 175.800 -0.078 0.000 1.075 149 F CA 0.967 58.920 58.000 -0.079 0.000 1.225 149 F CB 0.307 39.226 39.000 -0.135 0.000 1.099 149 F HN -0.654 7.734 8.300 0.147 0.000 0.561 150 M N 5.403 124.628 119.600 -0.624 0.000 2.518 150 M HA 0.272 4.690 4.480 -0.104 0.000 0.300 150 M C -1.494 174.488 176.300 -0.530 0.000 1.175 150 M CA -2.035 53.057 55.300 -0.346 0.000 0.890 150 M CB 4.085 36.546 32.600 -0.232 0.000 1.710 150 M HN -0.239 7.412 8.290 -1.066 0.000 0.453 151 L N 3.429 124.495 121.223 -0.263 0.000 2.601 151 L HA -0.094 4.185 4.340 -0.102 0.000 0.277 151 L C -1.203 175.539 176.870 -0.213 0.000 1.219 151 L CA -0.492 54.221 54.840 -0.211 0.000 0.915 151 L CB -1.116 40.802 42.059 -0.236 0.000 1.160 151 L HN 0.283 8.392 8.230 -0.202 0.000 0.494 152 P HA 0.102 4.407 4.420 -0.191 0.000 0.275 152 P C 0.125 177.388 177.300 -0.062 0.000 1.270 152 P CA -1.177 61.839 63.100 -0.140 0.000 0.791 152 P CB 0.890 32.534 31.700 -0.094 0.000 1.089 153 D N -0.958 119.414 120.400 -0.046 0.000 2.149 153 D HA -0.397 4.235 4.640 -0.014 0.000 0.198 153 D C 1.544 177.855 176.300 0.018 0.000 0.990 153 D CA 4.501 58.494 54.000 -0.013 0.000 0.839 153 D CB -0.190 40.602 40.800 -0.013 0.000 0.948 153 D HN 0.398 8.732 8.370 -0.060 0.000 0.460 154 D N -0.595 119.822 120.400 0.027 0.000 2.116 154 D HA -0.303 4.369 4.640 0.054 0.000 0.193 154 D C 1.211 177.560 176.300 0.081 0.000 0.998 154 D CA 4.141 58.175 54.000 0.056 0.000 0.836 154 D CB -0.293 40.549 40.800 0.069 0.000 0.951 154 D HN 0.452 8.822 8.370 0.013 0.008 0.449 155 D N -1.433 119.020 120.400 0.089 0.000 2.149 155 D HA -0.185 4.557 4.640 0.170 0.000 0.201 155 D C 2.180 178.564 176.300 0.140 0.000 0.972 155 D CA 3.276 57.361 54.000 0.141 0.000 0.835 155 D CB -0.403 40.483 40.800 0.144 0.000 0.966 155 D HN -0.071 8.338 8.370 0.066 0.000 0.476 156 V N 0.950 120.914 119.914 0.082 0.000 2.295 156 V HA -0.474 3.712 4.120 0.110 0.000 0.246 156 V C 2.077 178.228 176.094 0.095 0.000 1.049 156 V CA 4.074 66.423 62.300 0.083 0.000 1.024 156 V CB -0.348 31.495 31.823 0.034 0.000 0.648 156 V HN -0.034 8.184 8.190 0.046 0.000 0.447 157 Q N -0.949 118.896 119.800 0.075 0.000 2.124 157 Q HA -0.333 4.047 4.340 0.066 0.000 0.202 157 Q C 3.001 179.055 176.000 0.089 0.000 0.977 157 Q CA 3.302 59.147 55.803 0.071 0.000 0.850 157 Q CB -0.113 28.657 28.738 0.054 0.000 0.901 157 Q HN 0.425 8.732 8.270 0.061 0.000 0.429 158 G N -0.311 108.552 108.800 0.104 0.000 2.414 158 G HA2 -0.261 3.750 3.960 0.086 0.000 0.215 158 G HA3 -0.261 3.767 3.960 0.114 0.000 0.215 158 G C 0.901 175.892 174.900 0.150 0.000 1.188 158 G CA 1.458 46.625 45.100 0.111 0.000 0.783 158 G HN -0.429 7.844 8.290 0.105 0.079 0.537 159 I N 2.312 123.009 120.570 0.212 0.000 2.226 159 I HA -0.467 3.901 4.170 0.330 0.000 0.245 159 I C 1.388 177.685 176.117 0.301 0.000 1.100 159 I CA 2.111 63.595 61.300 0.306 0.000 1.374 159 I CB 0.124 38.347 38.000 0.371 0.000 1.057 159 I HN 0.344 8.683 8.210 0.214 0.000 0.413 160 Q N -1.444 118.481 119.800 0.208 0.000 2.119 160 Q HA -0.381 4.083 4.340 0.207 0.000 0.201 160 Q C 2.756 178.837 176.000 0.135 0.000 0.972 160 Q CA 3.382 59.288 55.803 0.172 0.000 0.847 160 Q CB -0.102 28.707 28.738 0.117 0.000 0.903 160 Q HN 0.198 8.569 8.270 0.179 0.006 0.433 161 S N 0.441 116.204 115.700 0.106 0.000 2.419 161 S HA -0.264 4.238 4.470 0.053 0.000 0.233 161 S C 1.398 176.017 174.600 0.033 0.000 1.016 161 S CA 3.195 61.432 58.200 0.062 0.000 0.974 161 S CB -0.327 62.903 63.200 0.050 0.000 0.786 161 S HN -0.295 7.979 8.310 0.114 0.104 0.492 162 L N -0.807 120.439 121.223 0.037 0.000 2.130 162 L HA -0.046 4.221 4.340 -0.122 0.000 0.200 162 L C 1.917 178.658 176.870 -0.215 0.000 1.075 162 L CA 2.488 57.257 54.840 -0.119 0.000 0.768 162 L CB 0.594 42.545 42.059 -0.180 0.000 0.933 162 L HN -0.733 7.422 8.230 0.108 0.140 0.451 163 Y N -5.157 115.185 120.300 0.069 0.000 2.482 163 Y HA -0.083 4.508 4.550 0.067 0.000 0.270 163 Y C 0.822 176.756 175.900 0.056 0.000 1.152 163 Y CA 1.193 59.334 58.100 0.069 0.000 1.292 163 Y CB 0.911 39.422 38.460 0.086 0.000 1.070 163 Y HN -0.022 8.447 8.280 0.315 0.000 0.528 164 G N 0.000 108.903 108.800 0.172 0.000 5.446 164 G HA2 0.000 nan 3.960 nan 0.000 0.244 164 G HA3 0.000 4.021 3.960 0.101 0.000 0.244 164 G CA 0.000 45.169 45.100 0.114 0.000 0.502 164 G HN 0.000 8.239 8.290 0.163 0.149 0.925