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 1d1p_1_A DATA FIRST_RESID 5 DATA SEQUENCE PKISVAFICL GNFCRSPMAE AIFKHEVEKA NLENRFNKID SFGTSNYHVG DATA SEQUENCE ESPDHRTVSI CKQHGVKINH KGKQIKTKHF DEYDYIIGMD ESNINNLKKI DATA SEQUENCE QPEGSKAKVC LFGDWNTNDG TVQTIIEDPW YGDIQDFEYN FKQITYFSKQ DATA SEQUENCE FLKKEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 5 P C 0.000 177.280 177.300 -0.034 0.000 1.155 5 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 5 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 6 K N 1.114 121.496 120.400 -0.030 0.000 2.156 6 K HA 0.686 5.008 4.320 0.004 0.000 0.250 6 K C -0.108 176.469 176.600 -0.038 0.000 0.955 6 K CA -0.903 55.352 56.287 -0.052 0.000 0.855 6 K CB 1.958 34.451 32.500 -0.012 0.000 1.101 6 K HN 0.166 8.416 8.250 -0.000 0.000 0.434 7 I N -2.056 118.463 120.570 -0.085 0.000 2.750 7 I HA 0.505 4.678 4.170 0.004 0.000 0.308 7 I C -0.764 175.470 176.117 0.195 0.000 1.016 7 I CA -0.498 60.832 61.300 0.050 0.000 1.098 7 I CB 2.198 40.263 38.000 0.109 0.000 1.279 7 I HN 0.320 8.530 8.210 -0.000 0.000 0.454 8 S N 3.576 119.419 115.700 0.238 0.000 2.473 8 S HA 0.697 5.170 4.470 0.004 0.000 0.307 8 S C -0.525 174.311 174.600 0.393 0.000 1.094 8 S CA -0.549 57.816 58.200 0.275 0.000 1.070 8 S CB 1.955 65.165 63.200 0.016 0.000 1.019 8 S HN 0.486 8.796 8.310 -0.000 0.000 0.480 9 V N 2.045 122.142 119.914 0.304 0.000 2.656 9 V HA 0.864 4.987 4.120 0.004 0.000 0.307 9 V C -0.283 175.583 176.094 -0.380 0.000 1.051 9 V CA -0.711 61.525 62.300 -0.107 0.000 0.893 9 V CB 1.696 33.169 31.823 -0.583 0.000 0.999 9 V HN 0.976 9.166 8.190 -0.000 0.000 0.426 10 A N 4.199 126.614 122.820 -0.676 0.000 2.355 10 A HA 0.916 5.238 4.320 0.004 0.000 0.317 10 A C -1.207 175.870 177.584 -0.844 0.000 1.094 10 A CA -0.383 51.181 52.037 -0.789 0.000 0.764 10 A CB 0.890 19.303 19.000 -0.979 0.000 1.230 10 A HN 0.619 8.769 8.150 -0.000 0.000 0.448 11 F N 2.294 122.005 119.950 -0.397 0.000 2.422 11 F HA 0.623 5.152 4.527 0.003 0.000 0.333 11 F C 0.280 175.949 175.800 -0.218 0.000 1.095 11 F CA -0.526 57.249 58.000 -0.373 0.000 1.038 11 F CB 1.631 40.369 39.000 -0.437 0.000 1.156 11 F HN 0.289 8.589 8.300 -0.000 0.000 0.483 12 I N 2.892 123.474 120.570 0.021 0.000 2.582 12 I HA 0.468 4.640 4.170 0.004 0.000 0.292 12 I C -0.327 175.832 176.117 0.069 0.000 1.066 12 I CA -0.658 60.668 61.300 0.044 0.000 1.053 12 I CB 1.455 39.467 38.000 0.021 0.000 1.241 12 I HN 0.760 8.970 8.210 -0.000 0.000 0.421 13 C N 3.924 123.271 119.300 0.078 0.000 3.308 13 C HA 0.583 5.046 4.460 0.004 0.000 0.360 13 C C 1.335 176.383 174.990 0.098 0.000 1.695 13 C CA -0.640 58.428 59.018 0.084 0.000 1.366 13 C CB 0.993 28.775 27.740 0.069 0.000 2.121 13 C HN 0.803 9.033 8.230 -0.000 0.000 0.442 14 L N 1.768 123.050 121.223 0.100 0.000 2.023 14 L HA 0.324 4.666 4.340 0.004 0.000 0.205 14 L C 1.956 178.905 176.870 0.130 0.000 1.073 14 L CA 2.895 57.800 54.840 0.108 0.000 0.745 14 L CB -0.967 41.152 42.059 0.099 0.000 0.900 14 L HN 1.012 9.242 8.230 -0.000 0.000 0.435 15 G N -1.614 107.270 108.800 0.139 0.000 3.277 15 G HA2 -0.022 3.940 3.960 0.004 0.000 0.243 15 G HA3 -0.022 3.940 3.960 0.004 0.000 0.243 15 G C 0.455 175.486 174.900 0.218 0.000 1.107 15 G CA 0.207 45.427 45.100 0.200 0.000 0.771 15 G HN 0.593 8.883 8.290 -0.000 0.000 0.544 16 N N -1.086 117.717 118.700 0.173 0.000 2.716 16 N HA -0.264 4.479 4.740 0.004 0.000 0.250 16 N C 0.290 175.938 175.510 0.230 0.000 1.033 16 N CA 0.609 53.755 53.050 0.159 0.000 0.727 16 N CB -0.615 37.989 38.487 0.195 0.000 0.950 16 N HN 0.365 8.745 8.380 -0.000 0.000 0.541 17 F N -1.168 118.758 119.950 -0.039 0.000 2.577 17 F HA 0.313 4.842 4.527 0.004 0.000 0.282 17 F C 1.801 177.588 175.800 -0.022 0.000 0.957 17 F CA 0.676 58.613 58.000 -0.105 0.000 1.168 17 F CB 0.171 38.921 39.000 -0.417 0.000 0.958 17 F HN 0.284 8.584 8.300 -0.000 0.000 0.702 18 C N 0.195 119.552 119.300 0.095 0.000 2.426 18 C HA 0.251 4.713 4.460 0.004 0.000 0.318 18 C C 2.523 177.533 174.990 0.033 0.000 1.451 18 C CA 0.176 59.249 59.018 0.092 0.000 2.090 18 C CB -0.575 27.279 27.740 0.190 0.000 2.151 18 C HN 0.302 8.532 8.230 -0.000 0.000 0.608 19 R N 2.160 122.661 120.500 0.002 0.000 2.052 19 R HA -0.054 4.289 4.340 0.004 0.000 0.224 19 R C 2.428 178.682 176.300 -0.078 0.000 1.149 19 R CA 1.784 57.861 56.100 -0.039 0.000 0.962 19 R CB -0.552 29.740 30.300 -0.015 0.000 0.856 19 R HN 0.619 8.889 8.270 -0.000 0.000 0.433 20 S N 0.886 116.548 115.700 -0.062 0.000 2.399 20 S HA -0.002 4.471 4.470 0.004 0.000 0.231 20 S C -1.068 173.392 174.600 -0.233 0.000 1.022 20 S CA 0.666 58.798 58.200 -0.112 0.000 0.983 20 S CB -1.042 62.133 63.200 -0.041 0.000 0.803 20 S HN 0.089 8.399 8.310 -0.000 0.000 0.480 21 P HA -0.028 4.392 4.420 -0.000 0.000 0.218 21 P C 1.776 178.917 177.300 -0.266 0.000 1.149 21 P CA 0.949 63.819 63.100 -0.383 0.000 0.817 21 P CB -0.105 31.422 31.700 -0.290 0.000 0.785 22 M N -0.805 118.675 119.600 -0.199 0.000 2.132 22 M HA -0.121 4.362 4.480 0.004 0.000 0.263 22 M C 1.930 178.050 176.300 -0.299 0.000 1.065 22 M CA 1.978 57.166 55.300 -0.186 0.000 1.122 22 M CB -0.431 32.100 32.600 -0.115 0.000 1.365 22 M HN -0.111 8.179 8.290 -0.000 0.000 0.411 23 A N -0.012 122.580 122.820 -0.381 0.000 1.902 23 A HA -0.236 4.086 4.320 0.004 0.000 0.217 23 A C 1.961 179.058 177.584 -0.812 0.000 1.181 23 A CA 2.017 53.648 52.037 -0.677 0.000 0.623 23 A CB -0.900 17.526 19.000 -0.956 0.000 0.818 23 A HN 0.703 8.853 8.150 -0.000 0.000 0.443 24 E N -0.032 119.863 120.200 -0.509 0.000 2.051 24 E HA -0.129 4.224 4.350 0.004 0.000 0.192 24 E C 2.175 178.696 176.600 -0.132 0.000 0.991 24 E CA 1.061 57.336 56.400 -0.207 0.000 0.799 24 E CB -0.262 29.345 29.700 -0.155 0.000 0.748 24 E HN 0.508 8.868 8.360 -0.000 0.000 0.449 25 A N 1.264 123.984 122.820 -0.167 0.000 1.877 25 A HA -0.159 4.163 4.320 0.004 0.000 0.216 25 A C 2.207 179.727 177.584 -0.107 0.000 1.186 25 A CA 1.415 53.388 52.037 -0.107 0.000 0.620 25 A CB -0.666 18.272 19.000 -0.104 0.000 0.822 25 A HN 0.337 8.487 8.150 -0.000 0.000 0.443 26 I N -2.091 118.357 120.570 -0.203 0.000 2.226 26 I HA -0.223 3.950 4.170 0.004 0.000 0.245 26 I C 2.349 178.408 176.117 -0.096 0.000 1.100 26 I CA 1.489 62.648 61.300 -0.235 0.000 1.374 26 I CB -0.312 37.404 38.000 -0.472 0.000 1.057 26 I HN 0.416 8.626 8.210 -0.000 0.000 0.413 27 F N 1.876 121.661 119.950 -0.275 0.000 2.134 27 F HA -0.220 4.310 4.527 0.005 0.000 0.299 27 F C 2.434 178.124 175.800 -0.182 0.000 1.097 27 F CA 1.721 59.589 58.000 -0.220 0.000 1.264 27 F CB -0.225 38.634 39.000 -0.235 0.000 1.001 27 F HN -0.166 8.134 8.300 -0.000 0.000 0.479 28 K N -1.130 119.225 120.400 -0.075 0.000 2.063 28 K HA -0.277 4.046 4.320 0.004 0.000 0.208 28 K C 2.072 178.588 176.600 -0.140 0.000 1.048 28 K CA 1.797 58.001 56.287 -0.138 0.000 0.928 28 K CB -0.478 32.002 32.500 -0.033 0.000 0.713 28 K HN 0.393 8.643 8.250 -0.000 0.000 0.442 29 H N 1.006 119.974 119.070 -0.170 0.000 2.353 29 H HA -0.077 4.482 4.556 0.004 0.000 0.300 29 H C 1.746 176.976 175.328 -0.163 0.000 1.090 29 H CA 1.730 57.700 56.048 -0.131 0.000 1.327 29 H CB 0.286 29.996 29.762 -0.088 0.000 1.383 29 H HN 0.140 8.420 8.280 -0.000 0.000 0.508 30 E N -0.042 120.045 120.200 -0.187 0.000 2.107 30 E HA -0.095 4.257 4.350 0.004 0.000 0.191 30 E C 2.581 178.989 176.600 -0.320 0.000 0.982 30 E CA 0.905 57.152 56.400 -0.255 0.000 0.809 30 E CB -0.279 29.294 29.700 -0.211 0.000 0.756 30 E HN 0.369 8.729 8.360 -0.000 0.000 0.459 31 V N 1.427 121.073 119.914 -0.446 0.000 2.332 31 V HA -0.265 3.857 4.120 0.004 0.000 0.248 31 V C 2.294 178.257 176.094 -0.219 0.000 1.055 31 V CA 1.952 64.019 62.300 -0.389 0.000 1.038 31 V CB -0.414 31.052 31.823 -0.594 0.000 0.651 31 V HN 0.178 8.368 8.190 -0.000 0.000 0.450 32 E N 0.117 120.183 120.200 -0.224 0.000 2.012 32 E HA -0.220 4.132 4.350 0.004 0.000 0.197 32 E C 2.324 178.820 176.600 -0.173 0.000 1.007 32 E CA 1.478 57.776 56.400 -0.169 0.000 0.816 32 E CB -0.237 29.357 29.700 -0.177 0.000 0.762 32 E HN 0.412 8.772 8.360 -0.000 0.000 0.451 33 K N -0.520 119.727 120.400 -0.255 0.000 2.097 33 K HA -0.238 4.084 4.320 0.004 0.000 0.214 33 K C 1.834 178.360 176.600 -0.124 0.000 1.052 33 K CA 1.461 57.623 56.287 -0.208 0.000 0.932 33 K CB -0.237 32.118 32.500 -0.242 0.000 0.716 33 K HN 0.166 8.416 8.250 -0.000 0.000 0.455 34 A N 0.609 123.360 122.820 -0.116 0.000 2.275 34 A HA 0.025 4.347 4.320 0.004 0.000 0.212 34 A C -0.131 177.429 177.584 -0.041 0.000 1.201 34 A CA 0.314 52.311 52.037 -0.068 0.000 0.843 34 A CB -0.367 18.597 19.000 -0.059 0.000 0.873 34 A HN 0.583 8.733 8.150 -0.000 0.000 0.492 35 N N -1.421 117.251 118.700 -0.047 0.000 2.756 35 N HA -0.151 4.592 4.740 0.004 0.000 0.248 35 N C 0.084 175.601 175.510 0.011 0.000 1.062 35 N CA 0.632 53.670 53.050 -0.019 0.000 0.696 35 N CB -1.508 36.970 38.487 -0.015 0.000 0.946 35 N HN 0.483 8.863 8.380 -0.000 0.000 0.548 36 L N -0.207 121.034 121.223 0.030 0.000 2.766 36 L HA 0.141 4.484 4.340 0.004 0.000 0.242 36 L C 1.468 178.455 176.870 0.196 0.000 1.136 36 L CA -0.065 54.840 54.840 0.109 0.000 0.933 36 L CB 0.212 42.369 42.059 0.163 0.000 1.241 36 L HN 0.180 8.410 8.230 -0.000 0.000 0.522 37 E N 1.048 121.316 120.200 0.113 0.000 2.187 37 E HA -0.262 4.090 4.350 0.004 0.000 0.199 37 E C 1.639 178.338 176.600 0.165 0.000 1.004 37 E CA 1.706 58.186 56.400 0.134 0.000 0.813 37 E CB -0.258 29.471 29.700 0.049 0.000 0.736 37 E HN 0.565 8.925 8.360 -0.000 0.000 0.468 38 N N 0.577 119.339 118.700 0.103 0.000 2.459 38 N HA -0.131 4.611 4.740 0.004 0.000 0.181 38 N C 1.165 176.701 175.510 0.044 0.000 1.046 38 N CA 0.662 53.751 53.050 0.065 0.000 0.904 38 N CB -0.014 38.493 38.487 0.033 0.000 0.964 38 N HN 0.097 8.477 8.380 -0.000 0.000 0.444 39 R N -0.287 120.238 120.500 0.042 0.000 2.275 39 R HA 0.200 4.543 4.340 0.004 0.000 0.199 39 R C -0.168 175.934 176.300 -0.329 0.000 0.989 39 R CA 0.093 56.099 56.100 -0.155 0.000 1.016 39 R CB -0.186 29.964 30.300 -0.250 0.000 0.918 39 R HN 0.220 8.490 8.270 -0.000 0.000 0.473 40 F N -0.340 119.644 119.950 0.057 0.000 2.507 40 F HA 0.306 4.835 4.527 0.004 0.000 0.327 40 F C 1.528 177.363 175.800 0.059 0.000 1.068 40 F CA -0.856 57.191 58.000 0.078 0.000 0.965 40 F CB 1.405 40.462 39.000 0.095 0.000 1.192 40 F HN -0.183 8.117 8.300 -0.000 0.000 0.476 41 N N 0.782 119.627 118.700 0.241 0.000 2.622 41 N HA 0.158 4.900 4.740 0.004 0.000 0.213 41 N C -0.480 175.119 175.510 0.148 0.000 1.037 41 N CA 0.180 53.313 53.050 0.139 0.000 0.999 41 N CB 0.527 39.054 38.487 0.067 0.000 1.342 41 N HN 0.448 8.828 8.380 -0.000 0.000 0.465 42 K N 0.775 121.273 120.400 0.163 0.000 2.316 42 K HA 0.507 4.829 4.320 0.004 0.000 0.251 42 K C -1.257 175.490 176.600 0.245 0.000 0.934 42 K CA -0.493 55.897 56.287 0.172 0.000 0.802 42 K CB 2.863 35.437 32.500 0.122 0.000 1.171 42 K HN 0.159 8.409 8.250 -0.000 0.000 0.426 43 I N 2.526 123.204 120.570 0.180 0.000 2.503 43 I HA 0.259 4.432 4.170 0.004 0.000 0.282 43 I C -0.903 175.249 176.117 0.058 0.000 1.059 43 I CA -0.447 60.921 61.300 0.114 0.000 1.081 43 I CB 1.474 39.534 38.000 0.101 0.000 1.210 43 I HN 0.512 8.722 8.210 -0.000 0.000 0.450 44 D N 3.407 123.785 120.400 -0.035 0.000 2.614 44 D HA 0.647 5.289 4.640 0.004 0.000 0.264 44 D C -0.880 175.221 176.300 -0.332 0.000 1.092 44 D CA -0.298 53.585 54.000 -0.196 0.000 1.071 44 D CB 2.531 43.167 40.800 -0.272 0.000 1.443 44 D HN 0.441 8.811 8.370 -0.000 0.000 0.528 45 S N -0.279 115.099 115.700 -0.537 0.000 2.536 45 S HA 0.778 5.250 4.470 0.004 0.000 0.271 45 S C -1.387 172.811 174.600 -0.669 0.000 1.134 45 S CA -0.730 57.207 58.200 -0.439 0.000 0.897 45 S CB 1.136 64.119 63.200 -0.362 0.000 1.094 45 S HN 0.344 8.654 8.310 -0.000 0.000 0.473 46 F N 0.212 120.106 119.950 -0.094 0.000 2.650 46 F HA 0.867 5.397 4.527 0.004 0.000 0.320 46 F C 0.744 176.545 175.800 0.002 0.000 1.091 46 F CA -0.582 57.397 58.000 -0.036 0.000 0.962 46 F CB 2.053 40.977 39.000 -0.127 0.000 1.363 46 F HN 0.989 9.289 8.300 -0.000 0.000 0.482 47 G N -0.808 108.145 108.800 0.256 0.000 2.498 47 G HA2 0.488 4.451 3.960 0.004 0.000 0.312 47 G HA3 0.488 4.451 3.960 0.004 0.000 0.312 47 G C 0.246 175.236 174.900 0.151 0.000 1.230 47 G CA -0.237 44.968 45.100 0.175 0.000 0.968 47 G HN 0.729 9.019 8.290 -0.000 0.000 0.481 48 T N -2.052 112.573 114.554 0.119 0.000 2.978 48 T HA 0.079 4.431 4.350 0.004 0.000 0.262 48 T C 1.590 176.335 174.700 0.075 0.000 1.063 48 T CA 1.083 63.241 62.100 0.098 0.000 1.140 48 T CB -0.280 68.644 68.868 0.094 0.000 0.886 48 T HN 0.806 9.046 8.240 -0.000 0.000 0.470 49 S N 2.552 118.300 115.700 0.081 0.000 2.693 49 S HA 0.406 4.878 4.470 0.004 0.000 0.276 49 S C 0.505 175.093 174.600 -0.020 0.000 1.192 49 S CA -0.491 57.724 58.200 0.025 0.000 0.994 49 S CB 0.927 64.194 63.200 0.111 0.000 1.012 49 S HN 0.479 8.789 8.310 -0.000 0.000 0.550 50 N N -1.075 117.513 118.700 -0.188 0.000 2.187 50 N HA 0.115 4.858 4.740 0.004 0.000 0.212 50 N C 0.505 175.877 175.510 -0.230 0.000 1.152 50 N CA -0.290 52.661 53.050 -0.165 0.000 0.872 50 N CB -0.825 37.553 38.487 -0.181 0.000 1.025 50 N HN 0.694 9.074 8.380 -0.000 0.000 0.514 51 Y N 0.269 120.492 120.300 -0.129 0.000 2.298 51 Y HA -0.171 4.381 4.550 0.003 0.000 0.287 51 Y C 0.771 176.352 175.900 -0.531 0.000 1.164 51 Y CA 1.264 59.170 58.100 -0.324 0.000 1.229 51 Y CB -0.035 38.175 38.460 -0.417 0.000 0.977 51 Y HN 0.358 8.638 8.280 -0.000 0.000 0.538 52 H N -2.261 116.808 119.070 -0.003 0.000 2.510 52 H HA 0.248 4.806 4.556 0.004 0.000 0.266 52 H C -0.211 175.135 175.328 0.030 0.000 1.146 52 H CA -0.428 55.586 56.048 -0.057 0.000 0.993 52 H CB 0.155 29.807 29.762 -0.184 0.000 1.727 52 H HN -0.138 8.142 8.280 -0.000 0.000 0.590 53 V N 0.822 120.786 119.914 0.084 0.000 2.673 53 V HA 0.115 4.237 4.120 0.004 0.000 0.303 53 V C 1.569 177.705 176.094 0.070 0.000 1.046 53 V CA 1.764 64.111 62.300 0.078 0.000 1.126 53 V CB 0.690 32.536 31.823 0.037 0.000 0.934 53 V HN 0.911 9.101 8.190 -0.000 0.000 0.487 54 G N 3.704 112.540 108.800 0.061 0.000 2.234 54 G HA2 -0.231 3.732 3.960 0.004 0.000 0.260 54 G HA3 -0.231 3.732 3.960 0.004 0.000 0.260 54 G C 0.136 175.082 174.900 0.077 0.000 0.987 54 G CA 0.335 45.463 45.100 0.046 0.000 0.625 54 G HN 0.675 8.965 8.290 -0.000 0.000 0.532 55 E N 0.838 121.123 120.200 0.142 0.000 2.319 55 E HA 0.569 4.921 4.350 0.004 0.000 0.268 55 E C 0.166 176.899 176.600 0.222 0.000 1.050 55 E CA -0.169 56.358 56.400 0.212 0.000 0.878 55 E CB 1.029 30.928 29.700 0.332 0.000 1.066 55 E HN 0.187 8.547 8.360 -0.000 0.000 0.406 56 S N 2.253 118.071 115.700 0.197 0.000 2.617 56 S HA 0.252 4.725 4.470 0.004 0.000 0.269 56 S C -2.185 172.479 174.600 0.106 0.000 1.292 56 S CA -1.260 57.019 58.200 0.132 0.000 1.010 56 S CB 0.540 63.791 63.200 0.084 0.000 0.944 56 S HN 0.333 8.643 8.310 -0.000 0.000 0.536 57 P HA 0.013 4.433 4.420 -0.000 0.000 0.270 57 P C -0.294 176.650 177.300 -0.594 0.000 1.227 57 P CA -0.375 62.545 63.100 -0.300 0.000 0.788 57 P CB 0.283 31.882 31.700 -0.167 0.000 0.926 58 D N 1.138 120.849 120.400 -1.147 0.000 2.571 58 D HA -0.135 4.508 4.640 0.004 0.000 0.231 58 D C 1.558 177.581 176.300 -0.460 0.000 1.133 58 D CA 0.423 53.888 54.000 -0.890 0.000 0.862 58 D CB 0.452 40.897 40.800 -0.592 0.000 1.179 58 D HN 0.566 8.936 8.370 -0.000 0.000 0.474 59 H N 4.438 123.359 119.070 -0.247 0.000 2.422 59 H HA -0.113 4.445 4.556 0.004 0.000 0.298 59 H C 1.307 176.467 175.328 -0.280 0.000 1.098 59 H CA 0.953 56.883 56.048 -0.197 0.000 1.315 59 H CB -0.011 29.675 29.762 -0.126 0.000 1.382 59 H HN 0.416 8.696 8.280 -0.000 0.000 0.523 60 R N 0.197 120.084 120.500 -1.023 0.000 2.148 60 R HA -0.011 4.331 4.340 0.004 0.000 0.223 60 R C 2.369 178.208 176.300 -0.768 0.000 1.088 60 R CA 1.338 56.846 56.100 -0.987 0.000 0.985 60 R CB -0.028 29.273 30.300 -1.666 0.000 0.880 60 R HN 0.277 8.547 8.270 -0.000 0.000 0.451 61 T N 0.485 114.707 114.554 -0.553 0.000 2.812 61 T HA -0.062 4.290 4.350 0.004 0.000 0.264 61 T C 1.940 176.577 174.700 -0.104 0.000 1.042 61 T CA 1.108 63.137 62.100 -0.118 0.000 1.140 61 T CB -0.009 68.851 68.868 -0.013 0.000 0.870 61 T HN -0.030 8.210 8.240 -0.000 0.000 0.445 62 V N 1.528 121.357 119.914 -0.142 0.000 2.295 62 V HA -0.169 3.953 4.120 0.004 0.000 0.246 62 V C 2.685 178.740 176.094 -0.065 0.000 1.049 62 V CA 1.852 64.105 62.300 -0.077 0.000 1.024 62 V CB -0.839 30.948 31.823 -0.061 0.000 0.648 62 V HN 0.429 8.619 8.190 -0.000 0.000 0.447 63 S N 0.030 115.673 115.700 -0.096 0.000 2.370 63 S HA -0.150 4.322 4.470 0.004 0.000 0.226 63 S C 1.925 176.486 174.600 -0.065 0.000 1.033 63 S CA 1.458 59.611 58.200 -0.078 0.000 1.011 63 S CB -0.300 62.844 63.200 -0.093 0.000 0.852 63 S HN 0.388 8.698 8.310 -0.000 0.000 0.457 64 I N 1.211 121.742 120.570 -0.065 0.000 2.252 64 I HA -0.147 4.026 4.170 0.004 0.000 0.245 64 I C 2.477 178.598 176.117 0.007 0.000 1.102 64 I CA 0.704 61.993 61.300 -0.017 0.000 1.385 64 I CB -1.605 36.414 38.000 0.032 0.000 1.064 64 I HN 0.349 8.559 8.210 -0.000 0.000 0.414 65 C N 0.994 120.321 119.300 0.046 0.000 2.436 65 C HA -0.169 4.293 4.460 0.004 0.000 0.277 65 C C 2.829 177.838 174.990 0.032 0.000 1.241 65 C CA 0.728 59.802 59.018 0.094 0.000 1.721 65 C CB -0.830 26.948 27.740 0.062 0.000 2.043 65 C HN 0.451 8.681 8.230 -0.000 0.000 0.472 66 K N 0.141 120.539 120.400 -0.004 0.000 2.063 66 K HA -0.260 4.063 4.320 0.004 0.000 0.208 66 K C 2.165 178.736 176.600 -0.047 0.000 1.048 66 K CA 1.540 57.813 56.287 -0.023 0.000 0.928 66 K CB -0.399 32.082 32.500 -0.031 0.000 0.713 66 K HN 0.575 8.825 8.250 -0.000 0.000 0.442 67 Q N 0.050 119.812 119.800 -0.064 0.000 2.234 67 Q HA -0.188 4.154 4.340 0.004 0.000 0.206 67 Q C 0.710 176.539 176.000 -0.285 0.000 0.980 67 Q CA 1.545 57.254 55.803 -0.156 0.000 0.869 67 Q CB 0.070 28.707 28.738 -0.169 0.000 0.912 67 Q HN 0.465 8.735 8.270 -0.000 0.000 0.436 68 H N -2.136 116.775 119.070 -0.265 0.000 2.520 68 H HA 0.284 4.843 4.556 0.004 0.000 0.284 68 H C 0.516 175.765 175.328 -0.132 0.000 1.037 68 H CA 0.509 56.398 56.048 -0.266 0.000 1.168 68 H CB 0.995 30.433 29.762 -0.541 0.000 1.497 68 H HN 0.369 8.649 8.280 -0.000 0.000 0.547 69 G N 0.837 109.628 108.800 -0.014 0.000 2.246 69 G HA2 -0.257 3.705 3.960 0.004 0.000 0.273 69 G HA3 -0.257 3.705 3.960 0.004 0.000 0.273 69 G C -0.297 174.576 174.900 -0.045 0.000 1.055 69 G CA 0.415 45.512 45.100 -0.005 0.000 0.851 69 G HN 0.265 8.555 8.290 -0.000 0.000 0.500 70 V N 0.258 120.127 119.914 -0.076 0.000 2.435 70 V HA 0.567 4.690 4.120 0.004 0.000 0.290 70 V C 0.466 176.532 176.094 -0.047 0.000 1.030 70 V CA -1.232 60.962 62.300 -0.177 0.000 0.881 70 V CB 1.837 33.561 31.823 -0.165 0.000 0.983 70 V HN 0.250 8.440 8.190 -0.000 0.000 0.445 71 K N 4.381 124.774 120.400 -0.012 0.000 2.249 71 K HA 0.566 4.888 4.320 0.004 0.000 0.280 71 K C -0.860 175.739 176.600 -0.001 0.000 1.033 71 K CA -0.268 56.024 56.287 0.008 0.000 0.946 71 K CB 0.929 33.447 32.500 0.030 0.000 1.005 71 K HN 0.692 8.942 8.250 -0.000 0.000 0.469 72 I N 2.748 123.318 120.570 0.000 0.000 2.571 72 I HA 0.352 4.525 4.170 0.004 0.000 0.289 72 I C -1.689 174.439 176.117 0.018 0.000 1.115 72 I CA -0.529 60.771 61.300 -0.001 0.000 1.045 72 I CB 1.587 39.577 38.000 -0.018 0.000 1.238 72 I HN 0.565 8.775 8.210 -0.000 0.000 0.424 73 N N 5.116 123.840 118.700 0.039 0.000 2.571 73 N HA 0.481 5.223 4.740 0.004 0.000 0.286 73 N C -1.760 173.814 175.510 0.106 0.000 1.138 73 N CA -0.408 52.673 53.050 0.053 0.000 0.859 73 N CB 0.850 39.357 38.487 0.033 0.000 1.414 73 N HN 0.745 9.125 8.380 -0.000 0.000 0.529 74 H N 1.003 120.060 119.070 -0.021 0.000 3.046 74 H HA 0.543 5.101 4.556 0.004 0.000 0.361 74 H C -1.468 173.859 175.328 -0.001 0.000 1.235 74 H CA -0.551 55.481 56.048 -0.026 0.000 1.146 74 H CB 1.238 30.972 29.762 -0.048 0.000 1.859 74 H HN 0.294 8.574 8.280 -0.000 0.000 0.548 75 K N 1.834 121.905 120.400 -0.549 0.000 2.378 75 K HA 0.475 4.797 4.320 0.004 0.000 0.252 75 K C -0.411 175.960 176.600 -0.381 0.000 0.931 75 K CA -0.724 55.405 56.287 -0.262 0.000 0.794 75 K CB 2.054 34.462 32.500 -0.153 0.000 1.181 75 K HN 0.758 9.008 8.250 -0.000 0.000 0.425 76 G N 3.045 111.843 108.800 -0.004 0.000 2.305 76 G HA2 0.048 4.011 3.960 0.004 0.000 0.243 76 G HA3 0.048 4.011 3.960 0.004 0.000 0.243 76 G C -0.604 174.335 174.900 0.065 0.000 1.288 76 G CA 0.005 45.178 45.100 0.121 0.000 0.901 76 G HN 0.585 8.875 8.290 -0.000 0.000 0.516 77 K N 1.519 121.994 120.400 0.124 0.000 2.482 77 K HA 0.539 4.861 4.320 0.004 0.000 0.257 77 K C -0.946 175.838 176.600 0.306 0.000 0.969 77 K CA -1.032 55.362 56.287 0.180 0.000 0.842 77 K CB 2.226 34.835 32.500 0.183 0.000 1.359 77 K HN 0.485 8.735 8.250 -0.000 0.000 0.441 78 Q N 2.081 122.057 119.800 0.293 0.000 2.282 78 Q HA 0.337 4.679 4.340 0.004 0.000 0.260 78 Q C -0.688 175.450 176.000 0.229 0.000 0.964 78 Q CA -0.862 55.086 55.803 0.242 0.000 0.880 78 Q CB 1.568 30.377 28.738 0.118 0.000 1.286 78 Q HN 0.724 8.994 8.270 -0.000 0.000 0.445 79 I N 3.130 123.767 120.570 0.112 0.000 2.813 79 I HA 0.031 4.203 4.170 0.004 0.000 0.287 79 I C -0.743 175.406 176.117 0.052 0.000 1.196 79 I CA 0.422 61.657 61.300 -0.108 0.000 1.421 79 I CB 0.302 38.213 38.000 -0.148 0.000 1.365 79 I HN 0.550 8.760 8.210 -0.000 0.000 0.591 80 K N 3.881 124.306 120.400 0.041 0.000 2.443 80 K HA 0.287 4.610 4.320 0.004 0.000 0.251 80 K C 0.663 177.237 176.600 -0.044 0.000 0.972 80 K CA -0.204 56.009 56.287 -0.125 0.000 0.833 80 K CB 1.665 33.954 32.500 -0.351 0.000 1.317 80 K HN 0.720 8.970 8.250 -0.000 0.000 0.441 81 T N -1.866 112.716 114.554 0.046 0.000 2.849 81 T HA -0.200 4.153 4.350 0.004 0.000 0.270 81 T C 1.453 176.247 174.700 0.156 0.000 1.066 81 T CA 1.501 63.711 62.100 0.183 0.000 1.130 81 T CB -0.105 68.771 68.868 0.013 0.000 0.864 81 T HN 0.705 8.945 8.240 -0.000 0.000 0.481 82 K N 1.121 121.478 120.400 -0.072 0.000 2.147 82 K HA -0.198 4.124 4.320 0.004 0.000 0.205 82 K C 1.901 178.489 176.600 -0.020 0.000 1.049 82 K CA 1.666 57.906 56.287 -0.079 0.000 0.936 82 K CB -0.764 31.636 32.500 -0.166 0.000 0.722 82 K HN 0.544 8.794 8.250 -0.000 0.000 0.446 83 H N -0.507 118.573 119.070 0.017 0.000 2.457 83 H HA -0.060 4.498 4.556 0.004 0.000 0.297 83 H C 1.259 176.574 175.328 -0.022 0.000 1.092 83 H CA 1.308 57.335 56.048 -0.035 0.000 1.309 83 H CB -0.170 29.389 29.762 -0.338 0.000 1.382 83 H HN 0.177 8.457 8.280 -0.000 0.000 0.535 84 F N 0.342 120.360 119.950 0.113 0.000 2.546 84 F HA -0.130 4.400 4.527 0.004 0.000 0.298 84 F C 1.625 177.462 175.800 0.062 0.000 1.120 84 F CA 0.885 58.931 58.000 0.077 0.000 1.456 84 F CB 0.255 39.268 39.000 0.021 0.000 1.088 84 F HN 0.203 8.503 8.300 -0.000 0.000 0.572 85 D N -0.790 119.721 120.400 0.185 0.000 2.407 85 D HA 0.014 4.657 4.640 0.004 0.000 0.208 85 D C 1.549 177.869 176.300 0.033 0.000 1.083 85 D CA 0.399 54.456 54.000 0.095 0.000 0.844 85 D CB 0.160 40.999 40.800 0.064 0.000 0.967 85 D HN 0.394 8.764 8.370 -0.000 0.000 0.506 86 E N -0.705 119.510 120.200 0.027 0.000 2.415 86 E HA 0.026 4.378 4.350 0.004 0.000 0.197 86 E C -0.221 176.142 176.600 -0.396 0.000 1.007 86 E CA 0.252 56.559 56.400 -0.156 0.000 0.890 86 E CB 0.731 30.338 29.700 -0.155 0.000 0.891 86 E HN 0.200 8.560 8.360 -0.000 0.000 0.496 87 Y N 0.333 120.634 120.300 0.001 0.000 2.468 87 Y HA 0.181 4.734 4.550 0.005 0.000 0.342 87 Y C 0.930 176.824 175.900 -0.010 0.000 1.021 87 Y CA -0.912 57.185 58.100 -0.004 0.000 1.079 87 Y CB 1.395 39.821 38.460 -0.057 0.000 1.226 87 Y HN -0.166 8.114 8.280 -0.000 0.000 0.460 88 D N 0.936 121.431 120.400 0.159 0.000 2.213 88 D HA -0.073 4.569 4.640 0.004 0.000 0.205 88 D C -0.679 175.540 176.300 -0.134 0.000 0.961 88 D CA 1.475 55.477 54.000 0.003 0.000 0.853 88 D CB 0.347 41.170 40.800 0.038 0.000 0.967 88 D HN 0.382 8.752 8.370 -0.000 0.000 0.496 89 Y N 0.008 120.365 120.300 0.095 0.000 2.373 89 Y HA 0.439 4.991 4.550 0.003 0.000 0.336 89 Y C -0.168 175.649 175.900 -0.138 0.000 0.979 89 Y CA -0.631 57.488 58.100 0.031 0.000 1.080 89 Y CB 2.002 40.488 38.460 0.044 0.000 1.190 89 Y HN -0.283 7.997 8.280 -0.000 0.000 0.446 90 I N 5.478 126.052 120.570 0.006 0.000 2.382 90 I HA 0.392 4.564 4.170 0.004 0.000 0.285 90 I C -0.824 175.232 176.117 -0.101 0.000 1.007 90 I CA -0.444 60.751 61.300 -0.175 0.000 1.142 90 I CB 0.988 38.848 38.000 -0.234 0.000 1.289 90 I HN 0.506 8.716 8.210 -0.000 0.000 0.453 91 I N 5.872 126.294 120.570 -0.247 0.000 2.328 91 I HA 0.371 4.544 4.170 0.004 0.000 0.287 91 I C 0.850 176.951 176.117 -0.027 0.000 1.012 91 I CA -0.341 60.874 61.300 -0.141 0.000 1.195 91 I CB 1.455 39.193 38.000 -0.437 0.000 1.350 91 I HN 0.539 8.749 8.210 -0.000 0.000 0.464 92 G N 5.470 114.316 108.800 0.075 0.000 2.504 92 G HA2 0.366 4.329 3.960 0.004 0.000 0.288 92 G HA3 0.366 4.329 3.960 0.004 0.000 0.288 92 G C 0.674 175.673 174.900 0.165 0.000 1.182 92 G CA -0.535 44.627 45.100 0.104 0.000 0.894 92 G HN 0.467 8.757 8.290 -0.000 0.000 0.521 93 M N 0.056 119.748 119.600 0.154 0.000 2.429 93 M HA 0.176 4.659 4.480 0.004 0.000 0.265 93 M C 0.403 176.804 176.300 0.168 0.000 1.120 93 M CA 0.812 56.224 55.300 0.186 0.000 1.173 93 M CB -0.816 31.867 32.600 0.139 0.000 1.343 93 M HN 0.728 9.018 8.290 -0.000 0.000 0.464 94 D N -1.295 119.183 120.400 0.130 0.000 2.636 94 D HA 0.219 4.861 4.640 0.004 0.000 0.275 94 D C 0.513 176.870 176.300 0.096 0.000 1.130 94 D CA -0.515 53.553 54.000 0.113 0.000 1.031 94 D CB 0.846 41.708 40.800 0.103 0.000 1.451 94 D HN -0.186 8.184 8.370 -0.000 0.000 0.505 95 E N -0.092 120.157 120.200 0.082 0.000 2.110 95 E HA -0.158 4.194 4.350 0.004 0.000 0.193 95 E C 1.892 178.531 176.600 0.066 0.000 0.988 95 E CA 1.720 58.160 56.400 0.068 0.000 0.804 95 E CB -0.346 29.388 29.700 0.056 0.000 0.745 95 E HN 0.599 8.959 8.360 -0.000 0.000 0.458 96 S N 1.046 116.787 115.700 0.069 0.000 2.399 96 S HA -0.171 4.302 4.470 0.004 0.000 0.231 96 S C 1.666 176.310 174.600 0.073 0.000 1.022 96 S CA 1.377 59.617 58.200 0.067 0.000 0.983 96 S CB -0.513 62.728 63.200 0.069 0.000 0.803 96 S HN 0.263 8.573 8.310 -0.000 0.000 0.480 97 N N 1.512 120.262 118.700 0.082 0.000 2.080 97 N HA 0.014 4.756 4.740 0.004 0.000 0.189 97 N C 1.579 177.142 175.510 0.088 0.000 1.036 97 N CA 1.449 54.551 53.050 0.088 0.000 0.846 97 N CB -0.295 38.248 38.487 0.093 0.000 1.015 97 N HN 0.240 8.620 8.380 -0.000 0.000 0.423 98 I N 1.841 122.462 120.570 0.086 0.000 2.208 98 I HA -0.295 3.877 4.170 0.004 0.000 0.245 98 I C 2.212 178.374 176.117 0.074 0.000 1.097 98 I CA 1.228 62.578 61.300 0.084 0.000 1.363 98 I CB -1.624 36.421 38.000 0.075 0.000 1.051 98 I HN 0.359 8.569 8.210 -0.000 0.000 0.413 99 N N 1.379 120.116 118.700 0.062 0.000 2.043 99 N HA -0.237 4.505 4.740 0.004 0.000 0.193 99 N C 1.521 177.061 175.510 0.050 0.000 1.037 99 N CA 1.730 54.809 53.050 0.048 0.000 0.851 99 N CB -0.087 38.426 38.487 0.043 0.000 1.027 99 N HN 0.339 8.719 8.380 -0.000 0.000 0.422 100 N N 1.054 119.790 118.700 0.061 0.000 2.166 100 N HA -0.084 4.659 4.740 0.004 0.000 0.186 100 N C 1.984 177.542 175.510 0.080 0.000 1.019 100 N CA 0.601 53.689 53.050 0.063 0.000 0.856 100 N CB -0.440 38.090 38.487 0.072 0.000 0.993 100 N HN 0.347 8.727 8.380 -0.000 0.000 0.426 101 L N 1.048 122.341 121.223 0.117 0.000 2.056 101 L HA -0.108 4.234 4.340 0.004 0.000 0.207 101 L C 2.194 179.138 176.870 0.123 0.000 1.078 101 L CA 1.146 56.107 54.840 0.202 0.000 0.749 101 L CB -0.249 41.946 42.059 0.227 0.000 0.901 101 L HN 0.109 8.339 8.230 -0.000 0.000 0.433 102 K N -0.074 120.368 120.400 0.071 0.000 2.147 102 K HA -0.150 4.172 4.320 0.004 0.000 0.205 102 K C 2.106 178.678 176.600 -0.047 0.000 1.049 102 K CA 1.011 57.305 56.287 0.011 0.000 0.936 102 K CB 0.012 32.524 32.500 0.021 0.000 0.722 102 K HN 0.256 8.507 8.250 -0.000 0.000 0.446 103 K N 0.891 121.274 120.400 -0.028 0.000 2.097 103 K HA -0.088 4.234 4.320 0.004 0.000 0.205 103 K C 2.115 178.656 176.600 -0.097 0.000 1.050 103 K CA 1.192 57.450 56.287 -0.048 0.000 0.938 103 K CB -0.072 32.417 32.500 -0.018 0.000 0.718 103 K HN 0.365 8.615 8.250 -0.000 0.000 0.442 104 I N -1.113 119.386 120.570 -0.119 0.000 3.728 104 I HA 0.026 4.198 4.170 0.004 0.000 0.307 104 I C 0.828 176.648 176.117 -0.495 0.000 1.276 104 I CA -0.116 61.067 61.300 -0.195 0.000 1.285 104 I CB -0.175 37.785 38.000 -0.067 0.000 1.038 104 I HN -0.030 8.180 8.210 -0.000 0.000 0.445 105 Q N 3.857 123.272 119.800 -0.641 0.000 2.271 105 Q HA 0.269 4.612 4.340 0.004 0.000 0.273 105 Q C -2.197 173.484 176.000 -0.532 0.000 1.051 105 Q CA -1.699 53.490 55.803 -1.024 0.000 0.901 105 Q CB 0.555 28.911 28.738 -0.637 0.000 1.174 105 Q HN 0.189 8.459 8.270 -0.000 0.000 0.385 106 P HA -0.021 4.399 4.420 -0.000 0.000 0.267 106 P C -0.793 176.418 177.300 -0.149 0.000 1.205 106 P CA -0.018 62.946 63.100 -0.227 0.000 0.765 106 P CB 0.606 32.213 31.700 -0.154 0.000 0.828 107 E N 1.894 122.032 120.200 -0.103 0.000 2.413 107 E HA 0.154 4.506 4.350 0.004 0.000 0.263 107 E C 1.458 178.031 176.600 -0.045 0.000 1.015 107 E CA 1.255 57.615 56.400 -0.067 0.000 0.916 107 E CB 0.244 29.912 29.700 -0.053 0.000 0.947 107 E HN 0.773 9.133 8.360 -0.000 0.000 0.440 108 G N 3.009 111.792 108.800 -0.028 0.000 2.184 108 G HA2 -0.313 3.649 3.960 0.004 0.000 0.264 108 G HA3 -0.313 3.649 3.960 0.004 0.000 0.264 108 G C 0.375 175.275 174.900 -0.001 0.000 0.975 108 G CA 0.751 45.842 45.100 -0.014 0.000 0.642 108 G HN 0.697 8.987 8.290 -0.000 0.000 0.536 109 S N -0.435 115.269 115.700 0.008 0.000 2.592 109 S HA 0.544 5.017 4.470 0.004 0.000 0.271 109 S C 1.445 176.083 174.600 0.064 0.000 1.326 109 S CA 0.523 58.753 58.200 0.050 0.000 1.024 109 S CB 1.880 65.133 63.200 0.088 0.000 0.921 109 S HN 0.829 9.139 8.310 -0.000 0.000 0.527 110 K N 2.151 122.592 120.400 0.068 0.000 2.025 110 K HA 0.045 4.367 4.320 0.004 0.000 0.207 110 K C 0.896 177.521 176.600 0.043 0.000 1.049 110 K CA 1.023 57.335 56.287 0.041 0.000 0.933 110 K CB -0.925 31.590 32.500 0.026 0.000 0.714 110 K HN 0.853 9.103 8.250 -0.000 0.000 0.438 111 A N 2.104 124.982 122.820 0.098 0.000 2.587 111 A HA -0.018 4.304 4.320 0.004 0.000 0.235 111 A C -0.677 176.949 177.584 0.070 0.000 1.044 111 A CA 0.376 52.465 52.037 0.088 0.000 0.754 111 A CB -0.001 19.080 19.000 0.135 0.000 0.968 111 A HN 0.419 8.569 8.150 -0.000 0.000 0.509 112 K N 2.238 122.635 120.400 -0.004 0.000 2.234 112 K HA 0.427 4.749 4.320 0.004 0.000 0.277 112 K C -1.069 175.590 176.600 0.099 0.000 1.038 112 K CA -0.549 55.747 56.287 0.016 0.000 0.888 112 K CB 1.770 34.227 32.500 -0.071 0.000 1.091 112 K HN 0.398 8.648 8.250 -0.000 0.000 0.467 113 V N 4.102 124.090 119.914 0.123 0.000 2.432 113 V HA 0.228 4.351 4.120 0.004 0.000 0.275 113 V C -0.046 176.130 176.094 0.136 0.000 1.043 113 V CA -0.397 61.986 62.300 0.139 0.000 0.925 113 V CB 0.553 32.476 31.823 0.166 0.000 0.985 113 V HN 0.930 9.120 8.190 -0.000 0.000 0.466 114 C N 4.456 123.859 119.300 0.171 0.000 3.291 114 C HA 0.586 5.048 4.460 0.004 0.000 0.316 114 C C -0.355 174.752 174.990 0.195 0.000 1.391 114 C CA -1.249 57.871 59.018 0.171 0.000 1.394 114 C CB 1.320 29.191 27.740 0.218 0.000 1.744 114 C HN 0.700 8.930 8.230 -0.000 0.000 0.461 115 L N 1.328 122.648 121.223 0.161 0.000 2.326 115 L HA 0.274 4.617 4.340 0.004 0.000 0.278 115 L C 0.886 177.962 176.870 0.343 0.000 1.092 115 L CA -0.291 54.659 54.840 0.184 0.000 0.810 115 L CB 1.092 43.204 42.059 0.089 0.000 1.153 115 L HN 0.899 9.129 8.230 -0.000 0.000 0.439 116 F N 2.462 122.532 119.950 0.200 0.000 2.161 116 F HA -0.170 4.359 4.527 0.003 0.000 0.300 116 F C 1.919 177.684 175.800 -0.059 0.000 1.089 116 F CA 0.969 59.132 58.000 0.272 0.000 1.282 116 F CB 0.305 39.488 39.000 0.306 0.000 1.010 116 F HN 0.752 9.052 8.300 -0.000 0.000 0.485 117 G N -0.592 108.098 108.800 -0.183 0.000 2.708 117 G HA2 -0.226 3.737 3.960 0.004 0.000 0.210 117 G HA3 -0.226 3.737 3.960 0.004 0.000 0.210 117 G C 0.883 175.556 174.900 -0.378 0.000 1.141 117 G CA 0.579 45.242 45.100 -0.728 0.000 0.788 117 G HN 0.284 8.574 8.290 -0.000 0.000 0.531 118 D N -0.464 119.822 120.400 -0.191 0.000 2.348 118 D HA -0.026 4.616 4.640 0.004 0.000 0.216 118 D C 1.347 177.382 176.300 -0.441 0.000 0.970 118 D CA 0.324 54.126 54.000 -0.331 0.000 0.889 118 D CB 0.001 40.501 40.800 -0.499 0.000 0.912 118 D HN 0.528 8.898 8.370 -0.000 0.000 0.524 119 W N 1.133 122.348 121.300 -0.142 0.000 3.316 119 W HA 0.151 4.814 4.660 0.005 0.000 0.327 119 W C 0.810 177.278 176.519 -0.086 0.000 1.232 119 W CA -0.758 56.550 57.345 -0.061 0.000 1.805 119 W CB -0.383 29.124 29.460 0.079 0.000 1.090 119 W HN -0.129 8.051 8.180 -0.000 0.000 0.654 120 N N 1.517 120.172 118.700 -0.075 0.000 2.444 120 N HA 0.004 4.747 4.740 0.004 0.000 0.255 120 N C 0.322 175.955 175.510 0.205 0.000 1.255 120 N CA 0.732 53.887 53.050 0.174 0.000 0.933 120 N CB 1.025 39.562 38.487 0.085 0.000 1.143 120 N HN -0.135 8.245 8.380 -0.000 0.000 0.453 121 T N -0.370 114.383 114.554 0.332 0.000 2.912 121 T HA 0.332 4.684 4.350 0.004 0.000 0.280 121 T C 0.568 175.358 174.700 0.149 0.000 0.989 121 T CA -0.766 61.465 62.100 0.217 0.000 0.995 121 T CB 0.505 69.534 68.868 0.269 0.000 1.077 121 T HN 0.385 8.625 8.240 -0.000 0.000 0.531 122 N N 1.401 120.161 118.700 0.100 0.000 2.410 122 N HA 0.077 4.819 4.740 0.004 0.000 0.231 122 N C 0.170 175.720 175.510 0.067 0.000 1.172 122 N CA 0.127 53.219 53.050 0.069 0.000 0.849 122 N CB 0.026 38.541 38.487 0.047 0.000 1.116 122 N HN 0.779 9.159 8.380 -0.000 0.000 0.485 123 D N -1.913 118.535 120.400 0.081 0.000 2.469 123 D HA 0.116 4.759 4.640 0.004 0.000 0.213 123 D C 1.094 177.418 176.300 0.039 0.000 1.135 123 D CA -0.041 53.996 54.000 0.061 0.000 0.834 123 D CB 0.010 40.854 40.800 0.073 0.000 1.009 123 D HN 0.093 8.463 8.370 -0.000 0.000 0.507 124 G N 0.001 108.823 108.800 0.036 0.000 2.136 124 G HA2 -0.344 3.618 3.960 0.004 0.000 0.242 124 G HA3 -0.344 3.618 3.960 0.004 0.000 0.242 124 G C 1.046 175.933 174.900 -0.022 0.000 0.989 124 G CA 0.738 45.848 45.100 0.017 0.000 0.682 124 G HN 0.349 8.639 8.290 -0.000 0.000 0.522 125 T N -0.797 113.704 114.554 -0.087 0.000 2.701 125 T HA 0.236 4.588 4.350 0.004 0.000 0.263 125 T C 1.363 175.941 174.700 -0.203 0.000 1.040 125 T CA 1.940 63.914 62.100 -0.210 0.000 1.147 125 T CB -0.115 68.443 68.868 -0.517 0.000 0.865 125 T HN 1.456 9.696 8.240 -0.000 0.000 0.426 126 V N -0.966 118.820 119.914 -0.215 0.000 3.040 126 V HA 0.610 4.732 4.120 0.004 0.000 0.312 126 V C -0.987 175.168 176.094 0.101 0.000 1.115 126 V CA -1.523 60.727 62.300 -0.084 0.000 0.998 126 V CB 1.967 33.575 31.823 -0.358 0.000 1.042 126 V HN -0.072 8.118 8.190 -0.000 0.000 0.433 127 Q N 0.767 120.703 119.800 0.227 0.000 2.394 127 Q HA 0.327 4.670 4.340 0.004 0.000 0.248 127 Q C 1.174 177.343 176.000 0.283 0.000 0.992 127 Q CA 0.335 56.273 55.803 0.226 0.000 0.888 127 Q CB 1.201 30.094 28.738 0.258 0.000 1.257 127 Q HN 0.943 9.213 8.270 -0.000 0.000 0.462 128 T N 0.783 115.478 114.554 0.235 0.000 2.821 128 T HA 0.011 4.364 4.350 0.004 0.000 0.267 128 T C 0.931 175.766 174.700 0.225 0.000 1.046 128 T CA 0.610 62.842 62.100 0.220 0.000 1.139 128 T CB 0.175 69.097 68.868 0.090 0.000 0.871 128 T HN 0.314 8.554 8.240 -0.000 0.000 0.454 129 I N 1.873 122.557 120.570 0.190 0.000 2.395 129 I HA 0.273 4.445 4.170 0.004 0.000 0.289 129 I C 0.166 176.404 176.117 0.202 0.000 1.023 129 I CA -1.079 60.327 61.300 0.176 0.000 1.350 129 I CB 0.741 38.818 38.000 0.129 0.000 1.409 129 I HN 0.150 8.360 8.210 -0.000 0.000 0.507 130 I N 6.329 127.020 120.570 0.202 0.000 2.256 130 I HA 0.122 4.294 4.170 0.004 0.000 0.294 130 I C 0.720 176.905 176.117 0.112 0.000 1.127 130 I CA -0.294 61.098 61.300 0.154 0.000 1.247 130 I CB -0.085 38.019 38.000 0.174 0.000 1.460 130 I HN 0.512 8.722 8.210 -0.000 0.000 0.511 131 E N 3.974 124.239 120.200 0.108 0.000 2.392 131 E HA -0.021 4.331 4.350 0.004 0.000 0.264 131 E C -0.123 176.505 176.600 0.046 0.000 1.024 131 E CA -0.367 56.085 56.400 0.087 0.000 0.903 131 E CB 0.720 30.476 29.700 0.094 0.000 0.963 131 E HN 0.349 8.709 8.360 -0.000 0.000 0.432 132 D N 3.672 124.113 120.400 0.068 0.000 2.451 132 D HA -0.031 4.611 4.640 0.004 0.000 0.254 132 D C -1.533 174.787 176.300 0.034 0.000 1.204 132 D CA -1.372 52.669 54.000 0.068 0.000 0.896 132 D CB 0.838 41.725 40.800 0.146 0.000 1.136 132 D HN 0.190 8.560 8.370 -0.000 0.000 0.499 133 P HA 0.019 4.439 4.420 -0.000 0.000 0.261 133 P C 1.663 178.908 177.300 -0.092 0.000 1.268 133 P CA -0.250 62.684 63.100 -0.277 0.000 0.833 133 P CB -0.042 31.083 31.700 -0.958 0.000 1.231 134 W N 1.489 122.724 121.300 -0.107 0.000 2.302 134 W HA -0.259 4.402 4.660 0.003 0.000 0.320 134 W C 0.656 177.127 176.519 -0.080 0.000 1.241 134 W CA 1.401 58.716 57.345 -0.050 0.000 1.264 134 W CB -0.988 28.378 29.460 -0.157 0.000 1.154 134 W HN -0.045 8.135 8.180 -0.000 0.000 0.483 135 Y N 0.425 120.715 120.300 -0.016 0.000 2.546 135 Y HA 0.161 4.714 4.550 0.005 0.000 0.287 135 Y C 2.080 177.930 175.900 -0.083 0.000 1.158 135 Y CA 0.521 58.543 58.100 -0.129 0.000 1.307 135 Y CB -0.698 37.795 38.460 0.055 0.000 1.036 135 Y HN -0.142 8.138 8.280 -0.000 0.000 0.532 136 G N 0.096 108.943 108.800 0.078 0.000 2.624 136 G HA2 0.313 4.275 3.960 0.004 0.000 0.217 136 G HA3 0.313 4.275 3.960 0.004 0.000 0.217 136 G C -0.826 174.114 174.900 0.068 0.000 1.506 136 G CA -0.016 45.124 45.100 0.068 0.000 1.072 136 G HN 0.270 8.560 8.290 -0.000 0.000 0.568 137 D N -2.811 117.654 120.400 0.109 0.000 2.636 137 D HA 0.318 4.961 4.640 0.004 0.000 0.275 137 D C 0.966 177.400 176.300 0.225 0.000 1.130 137 D CA -0.912 53.157 54.000 0.115 0.000 1.031 137 D CB 0.899 41.730 40.800 0.051 0.000 1.451 137 D HN 0.168 8.538 8.370 -0.000 0.000 0.505 138 I N -0.244 120.400 120.570 0.124 0.000 2.300 138 I HA -0.284 3.889 4.170 0.004 0.000 0.252 138 I C 2.130 178.357 176.117 0.184 0.000 1.119 138 I CA 1.793 63.160 61.300 0.111 0.000 1.384 138 I CB -0.410 37.581 38.000 -0.015 0.000 1.062 138 I HN 0.554 8.764 8.210 -0.000 0.000 0.426 139 Q N 0.252 120.129 119.800 0.128 0.000 2.170 139 Q HA -0.220 4.123 4.340 0.004 0.000 0.203 139 Q C 1.773 177.862 176.000 0.147 0.000 0.976 139 Q CA 1.989 57.857 55.803 0.110 0.000 0.858 139 Q CB -0.158 28.616 28.738 0.059 0.000 0.907 139 Q HN 0.556 8.826 8.270 -0.000 0.000 0.433 140 D N -1.071 119.422 120.400 0.154 0.000 2.149 140 D HA -0.112 4.531 4.640 0.004 0.000 0.201 140 D C 1.430 177.770 176.300 0.067 0.000 0.972 140 D CA 0.804 54.859 54.000 0.093 0.000 0.835 140 D CB -0.130 40.672 40.800 0.004 0.000 0.966 140 D HN 0.286 8.656 8.370 -0.000 0.000 0.476 141 F N 1.349 121.329 119.950 0.050 0.000 2.146 141 F HA -0.112 4.418 4.527 0.006 0.000 0.298 141 F C 2.501 178.337 175.800 0.059 0.000 1.096 141 F CA 0.850 58.870 58.000 0.033 0.000 1.275 141 F CB -0.270 38.721 39.000 -0.014 0.000 1.008 141 F HN -0.126 8.174 8.300 -0.000 0.000 0.480 142 E N -0.298 120.053 120.200 0.253 0.000 2.077 142 E HA -0.285 4.068 4.350 0.004 0.000 0.193 142 E C 2.078 178.780 176.600 0.170 0.000 0.989 142 E CA 1.464 57.967 56.400 0.171 0.000 0.800 142 E CB -0.765 29.018 29.700 0.138 0.000 0.746 142 E HN 0.476 8.836 8.360 -0.000 0.000 0.452 143 Y N 0.907 121.235 120.300 0.047 0.000 2.242 143 Y HA -0.114 4.439 4.550 0.003 0.000 0.291 143 Y C 1.796 177.679 175.900 -0.027 0.000 1.137 143 Y CA 1.844 59.945 58.100 0.002 0.000 1.181 143 Y CB -0.392 38.058 38.460 -0.016 0.000 0.989 143 Y HN 0.095 8.375 8.280 -0.000 0.000 0.527 144 N N -0.038 118.624 118.700 -0.062 0.000 2.104 144 N HA -0.245 4.498 4.740 0.004 0.000 0.190 144 N C 1.816 177.203 175.510 -0.205 0.000 1.024 144 N CA 1.687 54.639 53.050 -0.163 0.000 0.853 144 N CB -1.043 37.379 38.487 -0.108 0.000 1.008 144 N HN 0.472 8.852 8.380 -0.000 0.000 0.424 145 F N 1.991 121.804 119.950 -0.228 0.000 2.095 145 F HA -0.196 4.334 4.527 0.004 0.000 0.298 145 F C 2.376 177.978 175.800 -0.331 0.000 1.104 145 F CA 1.567 59.398 58.000 -0.282 0.000 1.232 145 F CB -0.051 38.742 39.000 -0.344 0.000 0.987 145 F HN -0.036 8.264 8.300 -0.000 0.000 0.475 146 K N 0.029 120.393 120.400 -0.060 0.000 2.057 146 K HA -0.235 4.087 4.320 0.004 0.000 0.207 146 K C 2.059 178.401 176.600 -0.430 0.000 1.049 146 K CA 1.859 58.045 56.287 -0.169 0.000 0.931 146 K CB -0.236 32.165 32.500 -0.164 0.000 0.714 146 K HN 0.439 8.689 8.250 -0.000 0.000 0.440 147 Q N 0.307 119.714 119.800 -0.655 0.000 2.020 147 Q HA -0.158 4.184 4.340 0.004 0.000 0.202 147 Q C 2.260 177.631 176.000 -1.049 0.000 0.982 147 Q CA 1.807 57.056 55.803 -0.923 0.000 0.838 147 Q CB -0.165 28.095 28.738 -0.796 0.000 0.899 147 Q HN 0.348 8.618 8.270 -0.000 0.000 0.423 148 I N 0.375 120.538 120.570 -0.679 0.000 2.226 148 I HA -0.275 3.897 4.170 0.004 0.000 0.245 148 I C 2.291 178.102 176.117 -0.510 0.000 1.100 148 I CA 1.175 62.143 61.300 -0.554 0.000 1.374 148 I CB -0.298 37.489 38.000 -0.355 0.000 1.057 148 I HN 0.217 8.427 8.210 -0.000 0.000 0.413 149 T N -0.281 113.975 114.554 -0.497 0.000 2.684 149 T HA -0.268 4.085 4.350 0.004 0.000 0.267 149 T C 1.790 176.365 174.700 -0.209 0.000 1.036 149 T CA 1.672 63.572 62.100 -0.333 0.000 1.148 149 T CB -0.471 68.234 68.868 -0.272 0.000 0.863 149 T HN 0.338 8.578 8.240 -0.000 0.000 0.436 150 Y N 0.979 121.038 120.300 -0.402 0.000 2.128 150 Y HA -0.126 4.427 4.550 0.004 0.000 0.284 150 Y C 1.876 177.677 175.900 -0.165 0.000 1.154 150 Y CA 1.277 59.200 58.100 -0.294 0.000 1.149 150 Y CB -0.596 37.632 38.460 -0.387 0.000 0.976 150 Y HN 0.309 8.589 8.280 -0.000 0.000 0.505 151 F N -1.375 118.403 119.950 -0.286 0.000 2.259 151 F HA -0.183 4.346 4.527 0.004 0.000 0.298 151 F C 2.472 178.088 175.800 -0.308 0.000 1.088 151 F CA 0.565 58.286 58.000 -0.465 0.000 1.358 151 F CB -0.395 37.925 39.000 -1.133 0.000 1.040 151 F HN -0.064 8.236 8.300 -0.000 0.000 0.505 152 S N 0.431 116.105 115.700 -0.043 0.000 2.368 152 S HA -0.183 4.290 4.470 0.004 0.000 0.225 152 S C 1.823 176.536 174.600 0.188 0.000 1.030 152 S CA 1.215 59.601 58.200 0.311 0.000 0.999 152 S CB -0.235 63.112 63.200 0.245 0.000 0.844 152 S HN 0.351 8.661 8.310 -0.000 0.000 0.459 153 K N 0.766 121.175 120.400 0.016 0.000 2.057 153 K HA -0.021 4.302 4.320 0.004 0.000 0.206 153 K C 2.431 179.030 176.600 -0.001 0.000 1.050 153 K CA 0.927 57.200 56.287 -0.024 0.000 0.935 153 K CB -0.103 32.338 32.500 -0.099 0.000 0.715 153 K HN 0.254 8.504 8.250 -0.000 0.000 0.439 154 Q N 0.066 119.847 119.800 -0.033 0.000 2.124 154 Q HA -0.152 4.191 4.340 0.004 0.000 0.202 154 Q C 2.005 178.086 176.000 0.135 0.000 0.977 154 Q CA 1.303 57.132 55.803 0.043 0.000 0.850 154 Q CB -0.352 28.436 28.738 0.084 0.000 0.901 154 Q HN 0.330 8.600 8.270 -0.000 0.000 0.429 155 F N 1.359 121.255 119.950 -0.090 0.000 2.075 155 F HA -0.181 4.348 4.527 0.003 0.000 0.297 155 F C 2.045 177.797 175.800 -0.080 0.000 1.113 155 F CA 1.088 58.870 58.000 -0.364 0.000 1.218 155 F CB -0.115 38.609 39.000 -0.459 0.000 0.984 155 F HN -0.043 8.257 8.300 -0.000 0.000 0.472 156 L N 0.287 121.716 121.223 0.344 0.000 2.131 156 L HA -0.234 4.108 4.340 0.004 0.000 0.210 156 L C 2.495 179.417 176.870 0.086 0.000 1.092 156 L CA 1.501 56.486 54.840 0.241 0.000 0.759 156 L CB -0.722 41.423 42.059 0.143 0.000 0.903 156 L HN 0.176 8.406 8.230 -0.000 0.000 0.435 157 K N 0.444 120.879 120.400 0.058 0.000 2.062 157 K HA -0.120 4.203 4.320 0.004 0.000 0.205 157 K C 1.924 178.540 176.600 0.027 0.000 1.051 157 K CA 1.092 57.400 56.287 0.035 0.000 0.941 157 K CB 0.224 32.742 32.500 0.031 0.000 0.719 157 K HN 0.238 8.488 8.250 -0.000 0.000 0.440 158 K N -0.331 120.086 120.400 0.028 0.000 2.334 158 K HA 0.030 4.352 4.320 0.004 0.000 0.195 158 K C 1.294 177.882 176.600 -0.021 0.000 1.045 158 K CA 0.355 56.669 56.287 0.045 0.000 1.004 158 K CB 0.544 33.143 32.500 0.164 0.000 0.837 158 K HN 0.077 8.327 8.250 -0.000 0.000 0.510 159 E N 0.732 120.814 120.200 -0.197 0.000 2.447 159 E HA 0.142 4.494 4.350 0.004 0.000 0.195 159 E C 0.805 177.336 176.600 -0.116 0.000 1.028 159 E CA 0.286 56.527 56.400 -0.264 0.000 0.876 159 E CB 0.337 29.479 29.700 -0.930 0.000 0.885 159 E HN 0.208 8.568 8.360 -0.000 0.000 0.500 160 L N 0.000 121.184 121.223 -0.064 0.000 2.949 160 L HA 0.000 4.342 4.340 0.004 0.000 0.249 160 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 160 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 160 L HN 0.000 8.230 8.230 -0.000 0.000 0.502