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 2k36_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATKLDYEDA VFYFVDDDKI CSRDSIIDLI DEYITWRNHV IVFNKDITSC DATA SEQUENCE GRLYKELMKF DDVAIRYYGI DKINEIVEAM SEGDHYINFT KVHDQESLFA DATA SEQUENCE TIGICAKITE HWGYKKISES RFQSLGNITD LMTDDNINIL ILFLEKKLN 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 M HA 0.000 4.474 4.480 -0.011 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 A N 3.062 125.873 122.820 -0.015 0.000 2.466 2 A HA 0.350 4.657 4.320 -0.021 0.000 0.284 2 A C -0.404 177.170 177.584 -0.017 0.000 1.049 2 A CA 0.382 52.408 52.037 -0.018 0.000 0.760 2 A CB 1.538 20.529 19.000 -0.016 0.000 1.274 2 A HN -0.021 8.121 8.150 -0.013 0.000 0.412 3 T N 2.995 117.539 114.554 -0.017 0.000 3.016 3 T HA 0.070 4.407 4.350 -0.021 0.000 0.335 3 T C -0.701 173.992 174.700 -0.012 0.000 1.176 3 T CA 0.755 62.845 62.100 -0.017 0.000 0.987 3 T CB -0.099 68.760 68.868 -0.015 0.000 1.073 3 T HN 0.117 8.346 8.240 -0.018 0.000 0.547 4 K N 7.287 127.674 120.400 -0.021 0.000 2.579 4 K HA 0.172 4.495 4.320 0.006 0.000 0.257 4 K C -1.839 174.704 176.600 -0.095 0.000 0.950 4 K CA 0.144 56.422 56.287 -0.014 0.000 0.862 4 K CB 1.220 33.739 32.500 0.031 0.000 1.317 4 K HN 0.148 8.379 8.250 -0.031 0.000 0.436 5 L N 4.881 125.961 121.223 -0.238 0.000 2.485 5 L HA -0.023 4.158 4.340 -0.265 0.000 0.275 5 L C 0.110 176.691 176.870 -0.482 0.000 1.207 5 L CA 0.512 55.086 54.840 -0.443 0.000 0.855 5 L CB 1.375 42.998 42.059 -0.726 0.000 1.114 5 L HN 0.316 8.429 8.230 -0.195 0.000 0.485 6 D N 2.793 123.036 120.400 -0.261 0.000 2.416 6 D HA -0.177 4.456 4.640 -0.012 0.000 0.240 6 D C -1.276 174.984 176.300 -0.066 0.000 1.250 6 D CA -0.456 53.488 54.000 -0.093 0.000 0.967 6 D CB -1.515 39.277 40.800 -0.012 0.000 1.059 6 D HN -0.059 8.188 8.370 -0.205 0.000 0.512 7 Y N 3.985 124.368 120.300 0.138 0.000 2.326 7 Y HA -0.295 4.357 4.550 0.170 0.000 0.333 7 Y C -0.380 175.706 175.900 0.311 0.000 1.240 7 Y CA 0.470 58.709 58.100 0.233 0.000 1.365 7 Y CB 1.001 39.607 38.460 0.244 0.000 1.289 7 Y HN -0.619 7.783 8.280 0.202 0.000 0.548 8 E N 0.031 120.510 120.200 0.464 0.000 3.635 8 E HA -0.044 4.472 4.350 0.278 0.000 0.183 8 E C -0.646 176.050 176.600 0.160 0.000 1.263 8 E CA 0.068 56.636 56.400 0.281 0.000 1.427 8 E CB 1.512 31.333 29.700 0.201 0.000 1.724 8 E HN 0.063 8.718 8.360 0.491 0.000 0.520 9 D N -0.880 119.622 120.400 0.169 0.000 2.737 9 D HA -0.242 4.443 4.640 0.075 0.000 0.233 9 D C -1.157 175.071 176.300 -0.119 0.000 1.155 9 D CA 0.801 54.846 54.000 0.074 0.000 0.667 9 D CB -0.463 40.446 40.800 0.182 0.000 1.060 9 D HN 0.044 8.539 8.370 0.210 0.000 0.427 10 A N -2.006 120.740 122.820 -0.124 0.000 2.901 10 A HA -0.174 3.629 4.320 -0.862 0.000 0.289 10 A C -0.045 177.221 177.584 -0.530 0.000 1.779 10 A CA 0.622 52.431 52.037 -0.380 0.000 1.352 10 A CB -1.379 17.646 19.000 0.042 0.000 1.008 10 A HN -0.124 8.012 8.150 0.015 0.023 0.596 11 V N 1.930 121.325 119.914 -0.866 0.000 2.358 11 V HA -0.188 3.753 4.120 -0.299 0.000 0.246 11 V C -0.317 175.511 176.094 -0.443 0.000 1.047 11 V CA 1.729 63.703 62.300 -0.544 0.000 1.035 11 V CB 0.470 32.027 31.823 -0.444 0.000 0.658 11 V HN -0.236 7.234 8.190 -1.139 0.036 0.452 12 F N -4.771 115.124 119.950 -0.092 0.000 2.629 12 F HA -0.183 4.684 4.527 -0.177 -0.447 0.369 12 F C -0.036 175.615 175.800 -0.249 0.000 1.125 12 F CA -0.133 57.771 58.000 -0.160 0.000 1.330 12 F CB -0.750 38.196 39.000 -0.090 0.000 1.071 12 F HN -0.874 6.133 8.300 -2.155 0.000 0.595 13 Y N 3.820 123.818 120.300 -0.502 0.000 2.422 13 Y HA -0.065 4.288 4.550 -0.329 0.000 0.291 13 Y C 0.824 176.434 175.900 -0.483 0.000 1.144 13 Y CA 2.131 59.884 58.100 -0.578 0.000 1.208 13 Y CB 2.387 40.352 38.460 -0.825 0.000 1.195 13 Y HN 0.693 9.094 8.280 -0.563 -0.458 0.535 14 F N -4.020 115.975 119.950 0.075 0.000 2.811 14 F HA -0.007 4.441 4.527 -0.131 0.000 0.301 14 F C 2.031 177.604 175.800 -0.379 0.000 1.151 14 F CA 0.939 58.897 58.000 -0.071 0.000 1.412 14 F CB -1.215 37.836 39.000 0.084 0.000 1.113 14 F HN -0.785 6.786 8.300 -1.463 -0.149 0.579 15 V N 2.206 121.794 119.914 -0.544 0.000 2.277 15 V HA -0.502 1.465 4.120 -3.590 0.000 0.253 15 V C -0.494 174.906 176.094 -1.157 0.000 1.067 15 V CA 3.792 65.161 62.300 -1.551 0.000 1.047 15 V CB 0.314 31.591 31.823 -0.910 0.000 0.649 15 V HN -0.180 7.769 8.190 -0.305 0.057 0.447 16 D N -5.629 114.420 120.400 -0.586 0.000 2.538 16 D HA 0.134 4.588 4.640 -0.395 -0.050 0.231 16 D C 0.298 176.433 176.300 -0.275 0.000 1.229 16 D CA -1.166 52.604 54.000 -0.383 0.000 0.828 16 D CB 0.130 40.765 40.800 -0.274 0.000 1.035 16 D HN -0.585 7.485 8.370 -0.486 0.008 0.495 17 D N 1.520 121.770 120.400 -0.249 0.000 2.149 17 D HA -0.264 4.264 4.640 -0.187 0.000 0.194 17 D C 0.593 176.831 176.300 -0.104 0.000 1.001 17 D CA 2.601 56.517 54.000 -0.140 0.000 0.849 17 D CB 0.382 41.181 40.800 -0.002 0.000 0.939 17 D HN -0.363 7.614 8.370 -0.297 0.214 0.449 18 D N -4.805 115.532 120.400 -0.104 0.000 2.328 18 D HA -0.302 4.394 4.640 -0.080 -0.104 0.167 18 D C -2.062 174.212 176.300 -0.044 0.000 1.205 18 D CA 2.163 56.118 54.000 -0.075 0.000 1.128 18 D CB -0.205 40.551 40.800 -0.074 0.000 1.157 18 D HN 0.305 8.586 8.370 -0.130 0.011 0.468 19 K N -3.715 116.667 120.400 -0.029 0.000 2.409 19 K HA 0.208 4.518 4.320 -0.016 0.000 0.252 19 K C -1.922 174.679 176.600 0.002 0.000 1.036 19 K CA -1.722 54.557 56.287 -0.013 0.000 0.871 19 K CB 2.747 35.242 32.500 -0.009 0.000 1.374 19 K HN -0.703 7.602 8.250 -0.031 -0.074 0.459 20 I N 0.077 120.649 120.570 0.004 0.000 2.529 20 I HA -0.080 4.094 4.170 0.007 0.000 0.284 20 I C -0.357 175.767 176.117 0.012 0.000 1.082 20 I CA 0.401 61.706 61.300 0.008 0.000 1.406 20 I CB 0.590 38.596 38.000 0.008 0.000 1.405 20 I HN 0.100 8.398 8.210 0.001 -0.087 0.548 21 C N 6.441 125.741 119.300 -0.001 0.000 2.651 21 C HA 0.312 4.788 4.460 0.026 0.000 0.416 21 C C -0.731 174.245 174.990 -0.023 0.000 1.818 21 C CA -2.116 56.898 59.018 -0.006 0.000 1.790 21 C CB 2.086 29.795 27.740 -0.051 0.000 2.048 21 C HN -0.017 8.205 8.230 -0.013 0.000 0.470 22 S N 0.102 115.782 115.700 -0.034 0.000 2.600 22 S HA 0.020 4.481 4.470 -0.015 0.000 0.265 22 S C 1.486 176.053 174.600 -0.056 0.000 1.325 22 S CA -1.039 57.142 58.200 -0.032 0.000 1.002 22 S CB 0.787 63.974 63.200 -0.022 0.000 0.921 22 S HN 0.126 8.419 8.310 -0.027 0.000 0.554 23 R N 3.860 124.340 120.500 -0.034 0.000 2.103 23 R HA -0.299 4.022 4.340 -0.031 0.000 0.242 23 R C 1.579 177.846 176.300 -0.056 0.000 1.142 23 R CA 3.443 59.523 56.100 -0.034 0.000 0.960 23 R CB -0.035 30.256 30.300 -0.015 0.000 0.858 23 R HN 0.571 8.830 8.270 -0.020 0.000 0.439 24 D N -3.472 116.897 120.400 -0.053 0.000 2.371 24 D HA -0.128 4.488 4.640 -0.040 0.000 0.221 24 D C 0.387 176.619 176.300 -0.112 0.000 0.986 24 D CA 2.133 56.101 54.000 -0.054 0.000 0.899 24 D CB 0.010 40.794 40.800 -0.025 0.000 0.902 24 D HN -0.461 7.868 8.370 -0.040 0.017 0.530 25 S N -2.125 113.457 115.700 -0.197 0.000 2.483 25 S HA 0.035 4.220 4.470 -0.476 0.000 0.221 25 S C 0.839 175.086 174.600 -0.589 0.000 1.030 25 S CA 1.316 59.234 58.200 -0.471 0.000 0.925 25 S CB 0.605 63.543 63.200 -0.437 0.000 0.795 25 S HN -0.500 7.488 8.310 -0.151 0.232 0.511 26 I N 0.607 121.002 120.570 -0.292 0.000 3.428 26 I HA -0.148 3.883 4.170 -0.232 0.000 0.286 26 I C 0.876 176.926 176.117 -0.113 0.000 1.287 26 I CA 0.182 61.367 61.300 -0.191 0.000 1.396 26 I CB -1.622 36.319 38.000 -0.097 0.000 1.062 26 I HN -0.617 7.370 8.210 -0.203 0.102 0.471 27 I N 1.228 121.734 120.570 -0.108 0.000 2.133 27 I HA -0.406 3.754 4.170 -0.016 0.000 0.238 27 I C 1.790 177.913 176.117 0.010 0.000 1.074 27 I CA 2.440 63.718 61.300 -0.036 0.000 1.342 27 I CB -0.941 37.043 38.000 -0.027 0.000 1.053 27 I HN -0.703 7.319 8.210 -0.150 0.098 0.404 28 D N -0.876 119.534 120.400 0.018 0.000 2.183 28 D HA -0.158 4.579 4.640 0.162 0.000 0.203 28 D C 2.475 178.942 176.300 0.279 0.000 0.969 28 D CA 3.037 57.149 54.000 0.187 0.000 0.842 28 D CB 0.180 41.205 40.800 0.375 0.000 0.957 28 D HN -0.616 7.710 8.370 -0.073 0.000 0.484 29 L N 1.257 122.543 121.223 0.106 0.000 2.013 29 L HA -0.364 4.323 4.340 0.578 0.000 0.212 29 L C 1.094 178.084 176.870 0.200 0.000 1.073 29 L CA 3.447 58.406 54.840 0.199 0.000 0.753 29 L CB -0.200 41.817 42.059 -0.070 0.000 0.890 29 L HN -0.191 7.849 8.230 -0.150 0.100 0.432 30 I N -2.960 117.669 120.570 0.098 0.000 2.286 30 I HA -0.471 3.742 4.170 0.071 0.000 0.248 30 I C 2.083 178.281 176.117 0.135 0.000 1.115 30 I CA 3.084 64.438 61.300 0.090 0.000 1.392 30 I CB -1.685 36.346 38.000 0.051 0.000 1.065 30 I HN -0.590 7.651 8.210 0.052 0.000 0.418 31 D N 0.495 120.986 120.400 0.151 0.000 2.097 31 D HA -0.322 4.389 4.640 0.119 0.000 0.197 31 D C 2.271 178.691 176.300 0.201 0.000 0.984 31 D CA 3.827 57.919 54.000 0.154 0.000 0.826 31 D CB 0.139 41.028 40.800 0.149 0.000 0.973 31 D HN -0.410 7.936 8.370 0.152 0.115 0.460 32 E N -0.050 120.328 120.200 0.296 0.000 2.038 32 E HA -0.387 4.226 4.350 0.438 0.000 0.195 32 E C 2.322 179.076 176.600 0.257 0.000 1.000 32 E CA 3.191 59.829 56.400 0.396 0.000 0.803 32 E CB -0.164 29.861 29.700 0.542 0.000 0.750 32 E HN 0.080 8.639 8.360 0.331 0.000 0.448 33 Y N 1.201 121.511 120.300 0.016 0.000 2.089 33 Y HA -0.376 3.901 4.550 -0.455 0.000 0.282 33 Y C 1.941 177.799 175.900 -0.069 0.000 1.139 33 Y CA 3.969 61.903 58.100 -0.277 0.000 1.123 33 Y CB 0.206 38.340 38.460 -0.542 0.000 0.980 33 Y HN 0.444 8.775 8.280 0.274 0.114 0.493 34 I N -2.769 117.841 120.570 0.067 0.000 2.315 34 I HA -0.533 3.610 4.170 -0.044 0.000 0.251 34 I C 2.200 178.288 176.117 -0.049 0.000 1.125 34 I CA 2.950 64.249 61.300 -0.003 0.000 1.392 34 I CB -1.551 36.479 38.000 0.051 0.000 1.065 34 I HN 0.030 8.352 8.210 0.186 0.000 0.424 35 T N 2.439 117.003 114.554 0.017 0.000 2.896 35 T HA -0.206 4.180 4.350 0.060 0.000 0.263 35 T C 1.549 176.231 174.700 -0.029 0.000 1.050 35 T CA 4.457 66.583 62.100 0.044 0.000 1.140 35 T CB 0.039 68.971 68.868 0.107 0.000 0.877 35 T HN -0.204 7.986 8.240 0.068 0.091 0.457 36 W N 3.309 124.380 121.300 -0.380 0.000 2.381 36 W HA -0.297 4.042 4.660 -0.534 0.000 0.301 36 W C 0.826 177.090 176.519 -0.427 0.000 1.205 36 W CA 3.760 60.725 57.345 -0.633 0.000 1.285 36 W CB -0.078 28.740 29.460 -1.070 0.000 1.133 36 W HN 0.541 8.491 8.180 -0.035 0.209 0.521 37 R N -3.076 117.111 120.500 -0.521 0.000 2.170 37 R HA -0.476 3.358 4.340 -0.843 0.000 0.242 37 R C 2.457 178.514 176.300 -0.406 0.000 1.145 37 R CA 3.310 59.054 56.100 -0.593 0.000 0.984 37 R CB -0.928 29.111 30.300 -0.435 0.000 0.869 37 R HN 0.570 8.466 8.270 -0.437 0.111 0.455 38 N N -1.239 117.326 118.700 -0.225 0.000 2.220 38 N HA -0.192 4.480 4.740 -0.113 0.000 0.182 38 N C 1.468 176.983 175.510 0.009 0.000 1.023 38 N CA 3.046 56.057 53.050 -0.065 0.000 0.856 38 N CB 0.171 38.699 38.487 0.068 0.000 0.997 38 N HN -0.796 7.289 8.380 -0.195 0.178 0.429 39 H N 1.035 119.991 119.070 -0.189 0.000 2.422 39 H HA -0.282 4.198 4.556 -0.126 0.000 0.298 39 H C 2.888 178.115 175.328 -0.168 0.000 1.098 39 H CA 3.231 59.150 56.048 -0.214 0.000 1.315 39 H CB 0.363 29.986 29.762 -0.231 0.000 1.382 39 H HN 0.160 8.337 8.280 0.118 0.174 0.523 40 V N -1.823 117.919 119.914 -0.287 0.000 2.720 40 V HA -0.391 3.680 4.120 -0.198 -0.070 0.256 40 V C 1.207 177.249 176.094 -0.087 0.000 1.082 40 V CA 3.839 65.967 62.300 -0.286 0.000 1.101 40 V CB -0.950 30.538 31.823 -0.559 0.000 0.693 40 V HN -0.113 7.762 8.190 -0.499 0.015 0.479 41 I N -1.676 118.847 120.570 -0.079 0.000 2.726 41 I HA -0.184 3.979 4.170 -0.011 0.000 0.243 41 I C 1.865 178.071 176.117 0.149 0.000 1.082 41 I CA 1.101 62.364 61.300 -0.061 0.000 1.447 41 I CB -0.688 37.124 38.000 -0.314 0.000 1.250 41 I HN -0.202 7.758 8.210 -0.116 0.181 0.453 42 V N -0.238 119.771 119.914 0.158 0.000 2.252 42 V HA -0.338 3.962 4.120 0.134 -0.100 0.249 42 V C 1.430 177.618 176.094 0.157 0.000 1.056 42 V CA 2.909 65.325 62.300 0.193 0.000 1.022 42 V CB -0.845 31.140 31.823 0.270 0.000 0.641 42 V HN 0.101 8.355 8.190 0.107 0.000 0.445 43 F N -3.263 116.658 119.950 -0.047 0.000 2.743 43 F HA 0.015 4.518 4.527 -0.040 0.000 0.297 43 F C -0.059 175.834 175.800 0.155 0.000 1.131 43 F CA -0.512 57.504 58.000 0.028 0.000 1.426 43 F CB 0.516 39.521 39.000 0.009 0.000 1.116 43 F HN -0.816 7.896 8.300 0.687 0.000 0.583 44 N N -1.887 116.987 118.700 0.291 0.000 2.688 44 N HA -0.493 4.602 4.740 0.186 -0.243 0.258 44 N C -0.996 174.619 175.510 0.174 0.000 1.016 44 N CA 0.256 53.434 53.050 0.213 0.000 0.747 44 N CB -1.203 37.403 38.487 0.198 0.000 0.895 44 N HN 0.045 8.447 8.380 0.278 0.145 0.543 45 K N -2.261 118.225 120.400 0.143 0.000 3.054 45 K HA -0.099 4.314 4.320 0.155 0.000 0.348 45 K C -0.596 176.035 176.600 0.052 0.000 1.024 45 K CA 1.236 57.591 56.287 0.113 0.000 1.316 45 K CB 0.802 33.360 32.500 0.096 0.000 1.328 45 K HN -0.770 7.473 8.250 0.127 0.084 0.534 46 D N -2.255 118.168 120.400 0.038 0.000 2.645 46 D HA 0.090 4.743 4.640 0.021 0.000 0.228 46 D C -0.950 175.364 176.300 0.024 0.000 1.148 46 D CA -0.820 53.207 54.000 0.045 0.000 0.860 46 D CB 2.745 43.608 40.800 0.105 0.000 1.548 46 D HN -0.042 8.365 8.370 0.062 0.000 0.460 47 I N 0.335 120.922 120.570 0.028 0.000 2.617 47 I HA -0.065 4.048 4.170 -0.095 0.000 0.256 47 I C 0.623 176.969 176.117 0.382 0.000 1.167 47 I CA 1.283 62.653 61.300 0.117 0.000 1.469 47 I CB 0.941 38.978 38.000 0.062 0.000 1.098 47 I HN 0.340 8.565 8.210 0.026 0.000 0.436 48 T N -1.722 112.973 114.554 0.235 0.000 3.067 48 T HA -0.111 4.353 4.350 0.190 0.000 0.261 48 T C 0.393 175.213 174.700 0.200 0.000 1.110 48 T CA 1.621 63.835 62.100 0.190 0.000 1.113 48 T CB -0.222 68.714 68.868 0.114 0.000 0.917 48 T HN 0.095 8.831 8.240 0.163 -0.399 0.499 49 S N 2.905 118.771 115.700 0.276 0.000 3.455 49 S HA 0.006 4.569 4.470 0.155 0.000 0.288 49 S C -1.207 173.554 174.600 0.269 0.000 1.231 49 S CA -0.028 58.328 58.200 0.260 0.000 1.031 49 S CB -1.586 61.783 63.200 0.283 0.000 1.570 49 S HN -0.204 8.106 8.310 0.290 0.173 0.519 50 C N 0.471 119.785 119.300 0.024 0.000 3.180 50 C HA 0.588 4.825 4.460 -0.372 0.000 0.334 50 C C -1.417 173.439 174.990 -0.223 0.000 1.399 50 C CA -1.557 57.297 59.018 -0.273 0.000 1.185 50 C CB 2.175 29.590 27.740 -0.543 0.000 1.498 50 C HN -0.104 8.117 8.230 0.036 0.030 0.426 51 G N -2.670 105.930 108.800 -0.334 0.000 2.938 51 G HA2 0.363 4.237 3.960 -0.143 0.000 0.258 51 G HA3 0.363 4.082 3.960 -0.236 0.099 0.258 51 G C -0.083 174.738 174.900 -0.131 0.000 1.356 51 G CA -1.554 43.422 45.100 -0.207 0.000 1.052 51 G HN 0.431 8.295 8.290 -0.564 0.087 0.550 52 R N -0.852 119.594 120.500 -0.090 0.000 2.066 52 R HA -0.300 4.016 4.340 -0.040 0.000 0.232 52 R C 2.403 178.679 176.300 -0.040 0.000 1.131 52 R CA 3.159 59.228 56.100 -0.051 0.000 0.955 52 R CB -0.197 30.078 30.300 -0.042 0.000 0.851 52 R HN 0.334 8.545 8.270 -0.098 0.000 0.432 53 L N -0.822 120.380 121.223 -0.034 0.000 2.043 53 L HA -0.332 3.994 4.340 -0.023 0.000 0.212 53 L C 1.497 178.359 176.870 -0.012 0.000 1.075 53 L CA 3.252 58.088 54.840 -0.007 0.000 0.752 53 L CB -0.304 41.777 42.059 0.037 0.000 0.891 53 L HN -0.150 8.049 8.230 -0.053 0.000 0.432 54 Y N -4.097 116.048 120.300 -0.260 0.000 2.293 54 Y HA -0.354 3.951 4.550 -0.408 0.000 0.291 54 Y C 1.904 177.646 175.900 -0.263 0.000 1.137 54 Y CA 1.818 59.725 58.100 -0.321 0.000 1.202 54 Y CB -0.846 37.346 38.460 -0.447 0.000 0.990 54 Y HN -0.622 7.695 8.280 0.089 0.017 0.537 55 K N -2.471 117.908 120.400 -0.034 0.000 2.147 55 K HA -0.255 4.083 4.320 0.030 0.000 0.205 55 K C 2.582 179.093 176.600 -0.148 0.000 1.049 55 K CA 2.082 58.348 56.287 -0.036 0.000 0.936 55 K CB -0.831 31.664 32.500 -0.007 0.000 0.722 55 K HN -0.530 7.574 8.250 -0.015 0.138 0.446 56 E N -1.146 118.911 120.200 -0.238 0.000 2.107 56 E HA -0.211 4.050 4.350 -0.148 0.000 0.191 56 E C 2.292 178.256 176.600 -1.059 0.000 0.982 56 E CA 2.566 58.758 56.400 -0.348 0.000 0.809 56 E CB -0.457 29.171 29.700 -0.120 0.000 0.756 56 E HN -0.753 7.471 8.360 -0.192 0.021 0.459 57 L N -1.240 119.230 121.223 -1.256 0.000 2.079 57 L HA -0.295 2.304 4.340 -2.903 0.000 0.210 57 L C 2.685 178.980 176.870 -0.959 0.000 1.081 57 L CA 2.754 56.543 54.840 -1.752 0.000 0.752 57 L CB -1.056 39.767 42.059 -2.060 0.000 0.896 57 L HN -0.801 6.822 8.230 -0.882 0.078 0.433 58 M N -2.895 116.454 119.600 -0.418 0.000 2.202 58 M HA -0.337 4.206 4.480 0.105 0.000 0.262 58 M C 2.095 178.354 176.300 -0.069 0.000 1.063 58 M CA 3.652 58.922 55.300 -0.049 0.000 1.097 58 M CB -0.438 32.203 32.600 0.068 0.000 1.382 58 M HN -0.414 7.525 8.290 -0.405 0.107 0.413 59 K N -1.346 118.957 120.400 -0.161 0.000 2.439 59 K HA -0.193 4.166 4.320 0.066 0.000 0.197 59 K C 1.736 178.460 176.600 0.205 0.000 1.041 59 K CA 2.042 58.347 56.287 0.030 0.000 0.970 59 K CB -0.633 31.919 32.500 0.087 0.000 0.773 59 K HN -0.379 7.507 8.250 -0.341 0.160 0.479 60 F N -2.153 117.727 119.950 -0.116 0.000 2.661 60 F HA -0.060 4.427 4.527 -0.067 0.000 0.298 60 F C 1.860 177.653 175.800 -0.012 0.000 1.137 60 F CA -0.580 57.357 58.000 -0.106 0.000 1.454 60 F CB -1.292 37.566 39.000 -0.236 0.000 1.103 60 F HN -0.226 7.717 8.300 -0.274 0.193 0.577 61 D N 1.524 122.030 120.400 0.176 0.000 2.117 61 D HA -0.300 4.423 4.640 0.138 0.000 0.198 61 D C 0.984 177.357 176.300 0.121 0.000 0.982 61 D CA 4.339 58.418 54.000 0.131 0.000 0.828 61 D CB 0.100 40.958 40.800 0.096 0.000 0.967 61 D HN -0.418 7.853 8.370 0.123 0.172 0.464 62 D N -0.073 120.398 120.400 0.119 0.000 2.123 62 D HA -0.180 4.509 4.640 0.083 0.000 0.200 62 D C 2.235 178.590 176.300 0.092 0.000 0.976 62 D CA 3.053 57.113 54.000 0.099 0.000 0.831 62 D CB 0.226 41.087 40.800 0.100 0.000 0.974 62 D HN -0.712 7.598 8.370 0.130 0.138 0.469 63 V N -0.208 119.777 119.914 0.119 0.000 2.490 63 V HA -0.433 3.725 4.120 0.064 0.000 0.250 63 V C 0.819 176.932 176.094 0.031 0.000 1.061 63 V CA 3.725 66.075 62.300 0.084 0.000 1.064 63 V CB -0.014 31.878 31.823 0.115 0.000 0.670 63 V HN -0.256 8.033 8.190 0.165 0.000 0.461 64 A N -0.047 122.804 122.820 0.050 0.000 1.897 64 A HA -0.275 3.885 4.320 -0.266 0.000 0.215 64 A C 2.068 179.692 177.584 0.067 0.000 1.181 64 A CA 3.199 55.245 52.037 0.015 0.000 0.620 64 A CB -0.689 18.446 19.000 0.225 0.000 0.821 64 A HN -0.654 7.470 8.150 0.106 0.089 0.443 65 I N -1.233 119.391 120.570 0.090 0.000 2.264 65 I HA -0.600 3.632 4.170 0.103 0.000 0.248 65 I C 1.873 178.017 176.117 0.045 0.000 1.111 65 I CA 3.938 65.285 61.300 0.079 0.000 1.382 65 I CB -0.388 37.653 38.000 0.068 0.000 1.060 65 I HN 0.180 8.274 8.210 0.097 0.174 0.418 66 R N -1.327 119.184 120.500 0.018 0.000 2.073 66 R HA -0.311 4.017 4.340 -0.020 0.000 0.229 66 R C 1.510 177.772 176.300 -0.065 0.000 1.120 66 R CA 3.066 59.151 56.100 -0.026 0.000 0.967 66 R CB 0.125 30.401 30.300 -0.040 0.000 0.862 66 R HN 0.244 8.329 8.270 0.028 0.203 0.436 67 Y N -1.264 118.903 120.300 -0.222 0.000 2.134 67 Y HA -0.241 4.160 4.550 -0.248 0.000 0.283 67 Y C 1.622 177.359 175.900 -0.273 0.000 1.108 67 Y CA 2.785 60.672 58.100 -0.355 0.000 1.096 67 Y CB 0.621 38.671 38.460 -0.682 0.000 1.005 67 Y HN -0.333 7.739 8.280 -0.024 0.193 0.487 68 Y N -4.883 115.559 120.300 0.236 0.000 2.263 68 Y HA -0.121 4.495 4.550 0.110 0.000 0.292 68 Y C 0.197 176.134 175.900 0.062 0.000 1.130 68 Y CA 1.158 59.320 58.100 0.102 0.000 1.179 68 Y CB 0.591 39.069 38.460 0.030 0.000 0.998 68 Y HN -0.347 7.616 8.280 -0.382 0.087 0.532 69 G N -3.277 105.629 108.800 0.177 0.000 2.784 69 G HA2 -0.295 3.981 3.960 0.069 0.000 0.686 69 G HA3 -0.295 3.718 3.960 0.088 0.000 0.686 69 G C -0.426 174.535 174.900 0.101 0.000 1.156 69 G CA -0.577 44.585 45.100 0.103 0.000 0.757 69 G HN -0.456 7.935 8.290 0.168 0.000 0.642 70 I N 2.020 122.632 120.570 0.070 0.000 2.208 70 I HA -0.428 3.783 4.170 0.069 0.000 0.245 70 I C 0.548 176.699 176.117 0.057 0.000 1.097 70 I CA 2.233 63.570 61.300 0.061 0.000 1.363 70 I CB 0.203 38.232 38.000 0.047 0.000 1.051 70 I HN 0.234 8.478 8.210 0.057 0.000 0.413 71 D N -1.285 119.146 120.400 0.052 0.000 2.092 71 D HA -0.407 4.260 4.640 0.045 0.000 0.193 71 D C 2.156 178.491 176.300 0.057 0.000 0.994 71 D CA 4.043 58.072 54.000 0.048 0.000 0.828 71 D CB -0.545 40.279 40.800 0.040 0.000 0.963 71 D HN 0.368 8.767 8.370 0.048 0.000 0.450 72 K N -1.029 119.409 120.400 0.064 0.000 2.057 72 K HA -0.190 4.163 4.320 0.055 0.000 0.206 72 K C 2.720 179.366 176.600 0.077 0.000 1.050 72 K CA 2.675 59.000 56.287 0.063 0.000 0.935 72 K CB -0.274 32.261 32.500 0.059 0.000 0.715 72 K HN -0.175 8.116 8.250 0.067 0.000 0.439 73 I N 0.740 121.359 120.570 0.082 0.000 2.163 73 I HA -0.623 3.574 4.170 0.045 0.000 0.243 73 I C 1.750 177.882 176.117 0.025 0.000 1.085 73 I CA 4.353 65.688 61.300 0.059 0.000 1.347 73 I CB -0.555 37.491 38.000 0.077 0.000 1.044 73 I HN 0.702 8.861 8.210 0.099 0.110 0.408 74 N N -0.405 118.312 118.700 0.029 0.000 2.061 74 N HA -0.369 4.355 4.740 -0.027 0.000 0.193 74 N C 2.645 178.167 175.510 0.020 0.000 1.030 74 N CA 3.422 56.478 53.050 0.009 0.000 0.856 74 N CB -0.750 37.753 38.487 0.026 0.000 1.023 74 N HN 0.370 8.663 8.380 0.043 0.114 0.424 75 E N -0.101 120.141 120.200 0.071 0.000 2.106 75 E HA -0.247 4.154 4.350 0.085 0.000 0.192 75 E C 2.665 179.352 176.600 0.145 0.000 0.984 75 E CA 2.649 59.122 56.400 0.121 0.000 0.806 75 E CB 0.047 29.863 29.700 0.194 0.000 0.750 75 E HN -0.312 8.093 8.360 0.074 0.000 0.458 76 I N 0.686 121.355 120.570 0.164 0.000 2.163 76 I HA -0.383 3.972 4.170 0.308 0.000 0.240 76 I C 1.705 177.844 176.117 0.038 0.000 1.081 76 I CA 3.737 65.140 61.300 0.172 0.000 1.353 76 I CB 0.054 38.127 38.000 0.121 0.000 1.054 76 I HN 0.455 8.532 8.210 0.129 0.210 0.407 77 V N 1.216 121.109 119.914 -0.035 0.000 2.252 77 V HA -0.619 3.429 4.120 -0.121 0.000 0.249 77 V C 1.281 177.331 176.094 -0.074 0.000 1.056 77 V CA 4.835 67.062 62.300 -0.121 0.000 1.022 77 V CB 0.099 31.774 31.823 -0.247 0.000 0.641 77 V HN 0.568 8.627 8.190 -0.026 0.115 0.445 78 E N -1.658 118.489 120.200 -0.088 0.000 2.118 78 E HA -0.434 3.917 4.350 0.002 0.000 0.195 78 E C 2.193 178.817 176.600 0.041 0.000 0.992 78 E CA 2.647 59.039 56.400 -0.013 0.000 0.804 78 E CB -0.169 29.527 29.700 -0.008 0.000 0.741 78 E HN -0.755 7.542 8.360 -0.104 0.000 0.458 79 A N -0.314 122.508 122.820 0.003 0.000 1.865 79 A HA -0.359 3.924 4.320 -0.063 0.000 0.217 79 A C 2.415 180.036 177.584 0.062 0.000 1.191 79 A CA 3.213 55.226 52.037 -0.040 0.000 0.623 79 A CB -0.586 18.293 19.000 -0.202 0.000 0.826 79 A HN -0.412 7.658 8.150 -0.003 0.078 0.444 80 M N -4.190 115.489 119.600 0.130 0.000 2.108 80 M HA -0.335 4.268 4.480 0.204 0.000 0.257 80 M C 2.553 179.078 176.300 0.374 0.000 1.071 80 M CA 1.478 56.950 55.300 0.286 0.000 1.093 80 M CB -1.271 31.537 32.600 0.345 0.000 1.345 80 M HN 0.285 8.625 8.290 0.083 0.000 0.403 81 S N -2.536 113.383 115.700 0.365 0.000 2.489 81 S HA -0.169 4.322 4.470 0.035 0.000 0.228 81 S C 0.869 175.464 174.600 -0.008 0.000 0.995 81 S CA 2.129 60.463 58.200 0.224 0.000 0.934 81 S CB -0.555 62.878 63.200 0.388 0.000 0.771 81 S HN -0.490 7.834 8.310 0.287 0.158 0.522 82 E N -0.314 119.903 120.200 0.028 0.000 2.474 82 E HA 0.038 4.369 4.350 -0.033 0.000 0.195 82 E C 0.459 177.046 176.600 -0.021 0.000 1.039 82 E CA -1.122 55.272 56.400 -0.011 0.000 0.881 82 E CB -0.333 29.367 29.700 -0.000 0.000 0.970 82 E HN -0.770 7.489 8.360 0.070 0.143 0.486 83 G N -0.659 108.136 108.800 -0.010 0.000 2.176 83 G HA2 -0.426 3.545 3.960 0.017 0.000 0.252 83 G HA3 -0.426 3.519 3.960 -0.025 0.000 0.252 83 G C -0.876 174.064 174.900 0.066 0.000 1.024 83 G CA 0.408 45.514 45.100 0.010 0.000 0.755 83 G HN -0.346 7.751 8.290 0.011 0.199 0.507 84 D N 0.101 120.545 120.400 0.073 0.000 2.616 84 D HA 0.214 4.888 4.640 0.056 0.000 0.238 84 D C -2.086 174.211 176.300 -0.005 0.000 1.354 84 D CA -0.472 53.547 54.000 0.032 0.000 0.970 84 D CB 2.021 42.799 40.800 -0.037 0.000 1.369 84 D HN -0.597 7.783 8.370 0.063 0.028 0.585 85 H N -0.431 118.563 119.070 -0.127 0.000 2.960 85 H HA 0.240 4.536 4.556 -0.433 0.000 0.303 85 H C -2.179 173.076 175.328 -0.122 0.000 1.412 85 H CA -1.459 54.465 56.048 -0.208 0.000 1.227 85 H CB 1.207 30.941 29.762 -0.048 0.000 1.912 85 H HN -0.186 7.998 8.280 -0.161 0.000 0.583 86 Y N -3.566 116.751 120.300 0.028 0.000 2.625 86 Y HA 0.220 4.679 4.550 -0.151 0.000 0.338 86 Y C -2.904 173.041 175.900 0.075 0.000 1.123 86 Y CA -1.850 56.231 58.100 -0.032 0.000 1.046 86 Y CB 0.947 39.394 38.460 -0.021 0.000 1.299 86 Y HN -0.102 8.356 8.280 0.296 0.000 0.464 87 I N 0.863 121.574 120.570 0.235 0.000 2.624 87 I HA 0.008 4.186 4.170 0.014 0.000 0.296 87 I C -1.712 174.449 176.117 0.074 0.000 1.792 87 I CA -0.217 61.148 61.300 0.109 0.000 0.970 87 I CB 2.542 40.623 38.000 0.136 0.000 1.502 87 I HN -0.074 8.242 8.210 0.176 0.000 0.549 88 N N 5.371 124.076 118.700 0.008 0.000 2.502 88 N HA 0.282 5.099 4.740 0.128 0.000 0.280 88 N C -1.782 173.781 175.510 0.088 0.000 1.223 88 N CA -0.515 52.554 53.050 0.033 0.000 0.966 88 N CB 0.928 39.363 38.487 -0.086 0.000 1.203 88 N HN 0.146 8.490 8.380 -0.061 0.000 0.565 89 F N -4.740 115.188 119.950 -0.037 0.000 2.576 89 F HA 0.482 4.979 4.527 -0.048 0.000 0.313 89 F C -0.918 174.868 175.800 -0.023 0.000 1.078 89 F CA -0.669 57.314 58.000 -0.028 0.000 0.921 89 F CB 1.551 40.553 39.000 0.002 0.000 1.232 89 F HN -0.046 8.076 8.300 -0.296 0.000 0.459 90 T N -0.436 114.156 114.554 0.064 0.000 2.940 90 T HA 0.378 4.712 4.350 -0.026 0.000 0.288 90 T C -1.427 173.455 174.700 0.303 0.000 1.045 90 T CA -1.827 60.306 62.100 0.054 0.000 1.018 90 T CB 2.282 71.048 68.868 -0.169 0.000 1.151 90 T HN -0.227 8.093 8.240 0.134 0.000 0.529 91 K N -0.456 120.204 120.400 0.432 0.000 2.830 91 K HA 0.188 4.609 4.320 0.170 0.000 0.248 91 K C -0.785 175.870 176.600 0.091 0.000 2.020 91 K CA 0.589 57.000 56.287 0.207 0.000 1.136 91 K CB 1.330 33.938 32.500 0.180 0.000 2.323 91 K HN 0.141 8.967 8.250 0.959 0.000 0.385 92 V N -3.550 116.326 119.914 -0.064 0.000 3.063 92 V HA 0.292 4.383 4.120 -0.049 0.000 0.379 92 V C -0.802 175.174 176.094 -0.196 0.000 1.310 92 V CA -0.383 61.846 62.300 -0.119 0.000 1.333 92 V CB -0.326 31.421 31.823 -0.127 0.000 1.331 92 V HN -0.223 7.879 8.190 -0.147 0.000 0.527 93 H N -0.123 118.940 119.070 -0.012 0.000 2.283 93 H HA 0.092 4.645 4.556 -0.004 0.000 0.323 93 H C 0.103 175.425 175.328 -0.010 0.000 1.088 93 H CA 1.126 57.172 56.048 -0.002 0.000 1.511 93 H CB 0.696 30.471 29.762 0.020 0.000 1.473 93 H HN -0.254 8.018 8.280 0.137 0.091 0.564 94 D N -1.737 118.752 120.400 0.147 0.000 2.857 94 D HA 0.194 4.832 4.640 -0.004 0.000 0.227 94 D C -0.251 176.011 176.300 -0.063 0.000 1.192 94 D CA -0.375 53.648 54.000 0.038 0.000 0.857 94 D CB 2.810 43.660 40.800 0.083 0.000 1.645 94 D HN -0.282 8.201 8.370 0.190 0.000 0.482 95 Q N 3.231 122.927 119.800 -0.173 0.000 2.197 95 Q HA -0.509 3.615 4.340 -0.360 0.000 0.207 95 Q C 1.274 176.960 176.000 -0.524 0.000 0.984 95 Q CA 4.027 59.596 55.803 -0.389 0.000 0.869 95 Q CB 0.242 28.703 28.738 -0.462 0.000 0.906 95 Q HN 0.642 8.827 8.270 -0.141 0.000 0.426 96 E N -1.656 118.372 120.200 -0.286 0.000 2.118 96 E HA -0.294 3.882 4.350 -0.290 0.000 0.195 96 E C 2.331 178.900 176.600 -0.051 0.000 0.992 96 E CA 3.081 59.384 56.400 -0.162 0.000 0.804 96 E CB -0.543 29.140 29.700 -0.029 0.000 0.741 96 E HN 0.474 8.697 8.360 -0.188 0.024 0.458 97 S N -0.610 115.068 115.700 -0.037 0.000 2.414 97 S HA -0.142 3.974 4.470 -0.590 0.000 0.227 97 S C 1.889 176.381 174.600 -0.181 0.000 1.022 97 S CA 2.456 60.463 58.200 -0.322 0.000 0.958 97 S CB -0.451 62.484 63.200 -0.442 0.000 0.797 97 S HN -0.483 7.711 8.310 0.026 0.132 0.493 98 L N 1.920 123.048 121.223 -0.157 0.000 1.989 98 L HA -0.403 3.908 4.340 -0.049 0.000 0.211 98 L C 2.524 179.379 176.870 -0.025 0.000 1.071 98 L CA 3.349 58.127 54.840 -0.102 0.000 0.749 98 L CB -0.330 41.631 42.059 -0.163 0.000 0.890 98 L HN -0.388 7.649 8.230 -0.182 0.084 0.431 99 F N -3.091 116.603 119.950 -0.427 0.000 2.146 99 F HA -0.303 3.695 4.527 -0.881 0.000 0.298 99 F C 1.911 177.503 175.800 -0.347 0.000 1.096 99 F CA 0.543 58.107 58.000 -0.727 0.000 1.275 99 F CB -1.534 36.777 39.000 -1.149 0.000 1.008 99 F HN 0.029 8.138 8.300 -0.318 0.000 0.480 100 A N -0.196 122.607 122.820 -0.027 0.000 1.978 100 A HA -0.231 4.119 4.320 0.051 0.000 0.220 100 A C 2.188 179.903 177.584 0.218 0.000 1.170 100 A CA 2.854 54.892 52.037 0.002 0.000 0.636 100 A CB -0.764 18.010 19.000 -0.376 0.000 0.810 100 A HN -0.101 7.826 8.150 -0.079 0.176 0.448 101 T N 0.574 115.217 114.554 0.149 0.000 2.867 101 T HA -0.313 4.147 4.350 0.183 0.000 0.268 101 T C 1.762 176.518 174.700 0.093 0.000 1.057 101 T CA 4.245 66.427 62.100 0.137 0.000 1.136 101 T CB -0.081 68.827 68.868 0.067 0.000 0.874 101 T HN -0.217 8.032 8.240 0.054 0.024 0.466 102 I N 1.690 122.316 120.570 0.094 0.000 2.193 102 I HA -0.365 3.852 4.170 0.077 0.000 0.240 102 I C 1.603 177.800 176.117 0.134 0.000 1.084 102 I CA 3.246 64.611 61.300 0.108 0.000 1.365 102 I CB -0.293 37.795 38.000 0.147 0.000 1.064 102 I HN -0.394 7.727 8.210 0.076 0.134 0.410 103 G N -0.839 108.070 108.800 0.182 0.000 2.418 103 G HA2 -0.333 3.727 3.960 0.167 0.000 0.217 103 G HA3 -0.333 3.959 3.960 0.194 -0.217 0.217 103 G C 1.216 176.185 174.900 0.116 0.000 1.158 103 G CA 2.086 47.288 45.100 0.169 0.000 0.771 103 G HN -0.503 7.910 8.290 0.205 0.000 0.545 104 I N 1.339 121.993 120.570 0.139 0.000 2.264 104 I HA -0.319 3.898 4.170 0.078 0.000 0.248 104 I C 1.048 177.144 176.117 -0.035 0.000 1.111 104 I CA 1.448 62.791 61.300 0.072 0.000 1.382 104 I CB -0.168 37.864 38.000 0.053 0.000 1.060 104 I HN -0.179 8.151 8.210 0.200 0.000 0.418 105 C N -0.735 118.546 119.300 -0.032 0.000 2.450 105 C HA -0.367 4.001 4.460 -0.153 0.000 0.279 105 C C 1.439 176.361 174.990 -0.114 0.000 1.335 105 C CA 3.659 62.621 59.018 -0.094 0.000 1.749 105 C CB -0.270 27.436 27.740 -0.055 0.000 1.963 105 C HN -0.689 7.467 8.230 0.019 0.085 0.501 106 A N 0.138 122.939 122.820 -0.032 0.000 1.929 106 A HA -0.305 3.980 4.320 -0.059 0.000 0.216 106 A C 1.471 178.991 177.584 -0.107 0.000 1.176 106 A CA 3.188 55.207 52.037 -0.030 0.000 0.628 106 A CB -1.054 18.018 19.000 0.119 0.000 0.816 106 A HN 0.082 8.074 8.150 0.021 0.172 0.444 107 K N -1.887 118.460 120.400 -0.089 0.000 2.211 107 K HA -0.186 4.255 4.320 -0.089 -0.174 0.203 107 K C 2.341 178.815 176.600 -0.209 0.000 1.050 107 K CA 2.129 58.351 56.287 -0.109 0.000 0.945 107 K CB -0.328 32.136 32.500 -0.061 0.000 0.732 107 K HN -0.186 8.035 8.250 -0.047 0.000 0.451 108 I N -0.997 119.386 120.570 -0.312 0.000 2.277 108 I HA -0.377 3.477 4.170 -0.527 0.000 0.243 108 I C 1.578 177.169 176.117 -0.876 0.000 1.094 108 I CA 4.060 65.008 61.300 -0.586 0.000 1.393 108 I CB 0.217 37.860 38.000 -0.595 0.000 1.078 108 I HN -0.722 7.212 8.210 -0.252 0.125 0.417 109 T N -0.019 114.170 114.554 -0.609 0.000 2.788 109 T HA -0.408 3.562 4.350 -0.633 0.000 0.268 109 T C 2.047 176.578 174.700 -0.282 0.000 1.044 109 T CA 4.089 65.910 62.100 -0.464 0.000 1.139 109 T CB 0.022 68.744 68.868 -0.245 0.000 0.867 109 T HN -0.228 7.747 8.240 -0.441 0.000 0.454 110 E N 0.518 120.564 120.200 -0.256 0.000 2.047 110 E HA -0.306 4.036 4.350 -0.211 -0.118 0.191 110 E C 1.943 178.422 176.600 -0.202 0.000 0.987 110 E CA 2.497 58.765 56.400 -0.220 0.000 0.799 110 E CB -0.965 28.599 29.700 -0.226 0.000 0.752 110 E HN -0.547 7.655 8.360 -0.264 0.000 0.449 111 H N 2.115 121.021 119.070 -0.274 0.000 2.426 111 H HA -0.293 4.117 4.556 -0.244 0.000 0.298 111 H C 2.383 177.710 175.328 -0.003 0.000 1.107 111 H CA 3.156 59.096 56.048 -0.181 0.000 1.298 111 H CB 0.280 29.971 29.762 -0.117 0.000 1.377 111 H HN -0.741 7.466 8.280 -0.121 0.000 0.519 112 W N -2.842 118.419 121.300 -0.065 0.000 2.519 112 W HA 0.001 4.634 4.660 -0.045 0.000 0.266 112 W C 2.327 178.784 176.519 -0.104 0.000 1.253 112 W CA 0.350 57.658 57.345 -0.061 0.000 1.274 112 W CB -0.962 28.496 29.460 -0.004 0.000 1.114 112 W HN -0.561 7.597 8.180 0.015 0.030 0.596 113 G N -0.768 108.057 108.800 0.040 0.000 2.440 113 G HA2 -0.365 3.660 3.960 0.108 0.000 0.218 113 G HA3 -0.365 3.624 3.960 -0.045 -0.056 0.218 113 G C 1.850 176.793 174.900 0.071 0.000 1.154 113 G CA 2.136 47.252 45.100 0.026 0.000 0.767 113 G HN 0.400 8.475 8.290 -0.065 0.176 0.552 114 Y N 0.944 121.247 120.300 0.004 0.000 2.081 114 Y HA -0.278 4.258 4.550 -0.023 0.000 0.280 114 Y C 1.357 177.237 175.900 -0.032 0.000 1.163 114 Y CA 1.955 60.038 58.100 -0.027 0.000 1.135 114 Y CB -0.455 37.970 38.460 -0.058 0.000 0.970 114 Y HN -0.561 7.553 8.280 -0.243 0.020 0.498 115 K N -5.398 115.086 120.400 0.140 0.000 2.387 115 K HA 0.079 4.419 4.320 0.034 0.000 0.203 115 K C -0.796 175.815 176.600 0.018 0.000 1.030 115 K CA -0.802 55.516 56.287 0.051 0.000 1.099 115 K CB 0.537 33.053 32.500 0.028 0.000 0.863 115 K HN -0.401 7.935 8.250 0.144 0.000 0.529 116 K N -2.548 117.878 120.400 0.044 0.000 3.619 116 K HA -0.430 4.009 4.320 0.094 -0.063 0.275 116 K C -0.869 175.699 176.600 -0.054 0.000 0.993 116 K CA 0.547 56.854 56.287 0.033 0.000 0.787 116 K CB -2.804 29.702 32.500 0.011 0.000 1.431 116 K HN -0.465 7.625 8.250 0.077 0.206 0.451 117 I N -1.040 119.485 120.570 -0.074 0.000 2.696 117 I HA -0.256 3.779 4.170 -0.226 0.000 0.284 117 I C -0.084 175.542 176.117 -0.818 0.000 1.129 117 I CA 1.387 62.496 61.300 -0.318 0.000 1.410 117 I CB 0.455 38.330 38.000 -0.208 0.000 1.399 117 I HN 0.279 8.393 8.210 0.070 0.138 0.579 118 S N 3.152 118.412 115.700 -0.734 0.000 1.593 118 S HA -0.101 3.624 4.470 -1.241 0.000 0.118 118 S C 0.119 174.478 174.600 -0.401 0.000 0.520 118 S CA 0.702 58.407 58.200 -0.825 0.000 1.569 118 S CB 0.961 63.757 63.200 -0.673 0.000 0.834 118 S HN 0.422 8.451 8.310 -0.468 0.000 0.260 119 E N -0.237 119.807 120.200 -0.261 0.000 4.807 119 E HA -0.406 3.874 4.350 -0.116 0.000 0.171 119 E C -0.347 176.192 176.600 -0.103 0.000 1.266 119 E CA 2.403 58.717 56.400 -0.144 0.000 2.327 119 E CB -1.470 28.161 29.700 -0.116 0.000 1.829 119 E HN 0.535 8.735 8.360 -0.267 0.000 0.414 120 S N 2.803 118.436 115.700 -0.111 0.000 2.405 120 S HA 0.027 4.489 4.470 -0.014 0.000 0.291 120 S C 0.612 175.183 174.600 -0.048 0.000 1.137 120 S CA -0.267 57.904 58.200 -0.048 0.000 1.061 120 S CB 0.284 63.469 63.200 -0.026 0.000 1.001 120 S HN 0.151 8.280 8.310 -0.155 0.088 0.507 121 R N 4.916 125.418 120.500 0.003 0.000 2.115 121 R HA -0.139 4.184 4.340 -0.029 0.000 0.226 121 R C -0.110 176.243 176.300 0.089 0.000 1.100 121 R CA 0.886 56.999 56.100 0.021 0.000 0.980 121 R CB 0.190 30.510 30.300 0.034 0.000 0.875 121 R HN 0.255 8.536 8.270 0.017 0.000 0.445 122 F N -0.826 119.106 119.950 -0.030 0.000 2.396 122 F HA -0.027 4.497 4.527 -0.006 0.000 0.343 122 F C -0.643 175.151 175.800 -0.009 0.000 1.104 122 F CA -0.695 57.297 58.000 -0.013 0.000 1.161 122 F CB 0.643 39.637 39.000 -0.009 0.000 1.146 122 F HN -0.577 7.840 8.300 0.224 0.017 0.522 123 Q N 2.085 121.471 119.800 -0.689 0.000 2.478 123 Q HA -0.313 3.731 4.340 -0.494 0.000 0.286 123 Q C -1.211 174.682 176.000 -0.178 0.000 1.299 123 Q CA 0.918 56.443 55.803 -0.463 0.000 0.826 123 Q CB -1.999 26.510 28.738 -0.382 0.000 1.199 123 Q HN 0.422 8.134 8.270 -0.930 0.000 0.451 124 S N -1.367 114.258 115.700 -0.125 0.000 2.562 124 S HA -0.058 4.356 4.470 -0.093 0.000 0.221 124 S C -0.248 174.403 174.600 0.085 0.000 0.975 124 S CA 1.177 59.348 58.200 -0.048 0.000 0.918 124 S CB 0.993 64.163 63.200 -0.050 0.000 0.772 124 S HN 0.252 8.472 8.310 -0.150 0.000 0.531 125 L N -8.180 113.058 121.223 0.026 0.000 2.503 125 L HA 0.482 4.894 4.340 0.120 0.000 0.248 125 L C -1.196 175.671 176.870 -0.005 0.000 1.126 125 L CA -0.776 54.099 54.840 0.058 0.000 0.929 125 L CB 1.124 43.222 42.059 0.064 0.000 1.544 125 L HN -0.967 7.159 8.230 -0.058 0.069 0.404 126 G N -1.204 107.599 108.800 0.005 0.000 2.440 126 G HA2 -0.174 3.772 3.960 -0.023 0.000 0.114 126 G HA3 -0.174 3.774 3.960 -0.021 0.000 0.114 126 G C -1.211 173.688 174.900 -0.001 0.000 0.940 126 G CA 0.179 45.272 45.100 -0.012 0.000 1.305 126 G HN 0.167 8.470 8.290 0.022 0.000 0.525 127 N N 4.529 123.227 118.700 -0.004 0.000 2.508 127 N HA 0.254 4.996 4.740 0.003 0.000 0.253 127 N C -0.528 174.982 175.510 0.000 0.000 1.145 127 N CA -0.105 52.944 53.050 -0.001 0.000 0.973 127 N CB -1.109 37.374 38.487 -0.006 0.000 1.305 127 N HN 0.087 8.463 8.380 -0.008 0.000 0.506 128 I N -2.297 118.280 120.570 0.012 0.000 3.345 128 I HA 0.475 4.648 4.170 0.006 0.000 0.258 128 I C 1.437 177.571 176.117 0.028 0.000 1.134 128 I CA 0.700 62.010 61.300 0.018 0.000 1.457 128 I CB 0.986 39.004 38.000 0.029 0.000 1.425 128 I HN -0.566 7.654 8.210 0.016 0.000 0.461 129 T N -0.559 114.015 114.554 0.035 0.000 2.942 129 T HA -0.168 4.207 4.350 0.040 0.000 0.265 129 T C 1.349 176.064 174.700 0.025 0.000 1.062 129 T CA 2.828 64.950 62.100 0.036 0.000 1.139 129 T CB 0.127 69.021 68.868 0.043 0.000 0.883 129 T HN 0.203 8.465 8.240 0.036 0.000 0.468 130 D N -0.105 120.306 120.400 0.019 0.000 2.363 130 D HA -0.063 4.586 4.640 0.014 0.000 0.226 130 D C 0.469 176.775 176.300 0.011 0.000 1.020 130 D CA 2.282 56.290 54.000 0.013 0.000 0.892 130 D CB -0.406 40.400 40.800 0.009 0.000 0.900 130 D HN 0.152 8.510 8.370 0.020 0.024 0.531 131 L N -2.755 118.476 121.223 0.013 0.000 2.492 131 L HA 0.060 4.405 4.340 0.008 0.000 0.223 131 L C -1.037 175.844 176.870 0.018 0.000 1.132 131 L CA 1.061 55.908 54.840 0.012 0.000 0.850 131 L CB 0.584 42.647 42.059 0.008 0.000 0.966 131 L HN -0.778 7.261 8.230 0.016 0.200 0.454 132 M N -6.793 112.818 119.600 0.020 0.000 2.744 132 M HA 0.423 4.916 4.480 0.022 0.000 0.283 132 M C -2.502 173.809 176.300 0.018 0.000 1.275 132 M CA -1.581 53.731 55.300 0.022 0.000 0.796 132 M CB 2.706 35.321 32.600 0.026 0.000 1.739 132 M HN -0.752 7.491 8.290 0.019 0.058 0.454 133 T N -6.753 107.812 114.554 0.018 0.000 2.906 133 T HA 0.261 4.619 4.350 0.012 0.000 0.295 133 T C 0.327 175.035 174.700 0.013 0.000 1.075 133 T CA -1.972 60.137 62.100 0.013 0.000 1.005 133 T CB 3.674 72.549 68.868 0.011 0.000 1.136 133 T HN -0.246 8.006 8.240 0.021 0.000 0.498 134 D N 1.982 122.387 120.400 0.009 0.000 2.239 134 D HA -0.465 4.177 4.640 0.003 0.000 0.202 134 D C 0.828 177.134 176.300 0.009 0.000 0.993 134 D CA 4.314 58.317 54.000 0.006 0.000 0.874 134 D CB 0.101 40.903 40.800 0.004 0.000 0.922 134 D HN 0.486 8.861 8.370 0.008 0.000 0.464 135 D N -2.953 117.453 120.400 0.010 0.000 2.224 135 D HA -0.192 4.454 4.640 0.010 0.000 0.205 135 D C 1.929 178.240 176.300 0.018 0.000 0.965 135 D CA 2.692 56.699 54.000 0.010 0.000 0.852 135 D CB 0.018 40.822 40.800 0.005 0.000 0.947 135 D HN 0.124 8.462 8.370 0.009 0.038 0.494 136 N N -0.650 118.064 118.700 0.023 0.000 2.300 136 N HA -0.117 4.645 4.740 0.038 0.000 0.179 136 N C 2.174 177.721 175.510 0.061 0.000 1.016 136 N CA 2.219 55.294 53.050 0.042 0.000 0.876 136 N CB 0.204 38.714 38.487 0.039 0.000 0.979 136 N HN -0.149 8.032 8.380 0.019 0.211 0.432 137 I N 0.963 121.555 120.570 0.036 0.000 2.208 137 I HA -0.550 3.635 4.170 0.026 0.000 0.245 137 I C 1.068 177.210 176.117 0.041 0.000 1.097 137 I CA 4.206 65.521 61.300 0.026 0.000 1.363 137 I CB -0.302 37.698 38.000 0.000 0.000 1.051 137 I HN 0.076 8.173 8.210 0.024 0.128 0.413 138 N N -0.070 118.653 118.700 0.039 0.000 2.120 138 N HA -0.307 4.455 4.740 0.037 0.000 0.188 138 N C 2.512 178.068 175.510 0.076 0.000 1.024 138 N CA 3.827 56.904 53.050 0.044 0.000 0.852 138 N CB -0.126 38.379 38.487 0.029 0.000 1.003 138 N HN -0.708 7.679 8.380 0.031 0.011 0.424 139 I N 0.458 121.082 120.570 0.091 0.000 2.226 139 I HA -0.397 3.843 4.170 0.117 0.000 0.245 139 I C 1.488 177.762 176.117 0.261 0.000 1.100 139 I CA 4.190 65.575 61.300 0.141 0.000 1.374 139 I CB -0.187 37.872 38.000 0.097 0.000 1.057 139 I HN -0.814 7.353 8.210 0.072 0.087 0.413 140 L N 0.216 121.576 121.223 0.229 0.000 1.994 140 L HA -0.320 4.187 4.340 0.278 0.000 0.208 140 L C 2.253 179.240 176.870 0.195 0.000 1.071 140 L CA 3.234 58.203 54.840 0.214 0.000 0.745 140 L CB -1.316 40.800 42.059 0.096 0.000 0.892 140 L HN 0.167 8.302 8.230 0.165 0.194 0.431 141 I N -1.239 119.400 120.570 0.116 0.000 2.194 141 I HA -0.528 3.680 4.170 0.063 0.000 0.246 141 I C 2.545 178.730 176.117 0.112 0.000 1.093 141 I CA 3.596 64.947 61.300 0.084 0.000 1.355 141 I CB -1.460 36.568 38.000 0.046 0.000 1.046 141 I HN 0.453 8.609 8.210 0.089 0.107 0.413 142 L N -0.236 121.071 121.223 0.140 0.000 2.027 142 L HA -0.223 4.334 4.340 0.079 -0.169 0.206 142 L C 2.777 179.750 176.870 0.173 0.000 1.074 142 L CA 2.585 57.503 54.840 0.130 0.000 0.745 142 L CB -1.037 41.096 42.059 0.124 0.000 0.898 142 L HN -0.369 7.845 8.230 0.147 0.104 0.433 143 F N -0.112 119.923 119.950 0.141 0.000 2.095 143 F HA -0.448 4.176 4.527 0.162 0.000 0.298 143 F C 2.226 178.095 175.800 0.115 0.000 1.104 143 F CA 4.071 62.182 58.000 0.185 0.000 1.232 143 F CB 0.238 39.462 39.000 0.374 0.000 0.987 143 F HN 0.193 8.652 8.300 0.449 0.110 0.475 144 L N -1.380 120.001 121.223 0.264 0.000 2.056 144 L HA -0.407 3.988 4.340 0.092 0.000 0.207 144 L C 2.563 179.433 176.870 0.001 0.000 1.078 144 L CA 2.831 57.737 54.840 0.109 0.000 0.749 144 L CB -0.503 41.622 42.059 0.110 0.000 0.901 144 L HN 0.213 8.659 8.230 0.360 0.000 0.433 145 E N -1.019 119.193 120.200 0.019 0.000 2.219 145 E HA -0.382 3.974 4.350 -0.003 -0.007 0.198 145 E C 1.940 178.517 176.600 -0.038 0.000 0.998 145 E CA 2.438 58.836 56.400 -0.004 0.000 0.818 145 E CB -0.530 29.177 29.700 0.012 0.000 0.741 145 E HN 0.214 8.425 8.360 0.064 0.188 0.477 146 K N -3.082 117.270 120.400 -0.080 0.000 2.127 146 K HA -0.233 4.036 4.320 -0.086 0.000 0.208 146 K C 1.595 178.138 176.600 -0.094 0.000 1.047 146 K CA 2.157 58.374 56.287 -0.116 0.000 0.927 146 K CB 0.026 32.391 32.500 -0.226 0.000 0.716 146 K HN -0.679 7.493 8.250 -0.084 0.027 0.450 147 K N -5.468 114.879 120.400 -0.089 0.000 2.474 147 K HA 0.075 4.362 4.320 -0.055 0.000 0.204 147 K C 0.065 176.641 176.600 -0.040 0.000 1.220 147 K CA -0.016 56.234 56.287 -0.062 0.000 0.966 147 K CB 1.724 34.184 32.500 -0.066 0.000 1.049 147 K HN 0.038 8.112 8.250 -0.098 0.117 0.554 148 L N 0.970 122.173 121.223 -0.034 0.000 2.482 148 L HA -0.026 4.302 4.340 -0.020 0.000 0.242 148 L C 0.803 177.665 176.870 -0.014 0.000 1.210 148 L CA 0.628 55.457 54.840 -0.018 0.000 0.819 148 L CB 0.520 42.576 42.059 -0.006 0.000 1.203 148 L HN 0.129 8.157 8.230 -0.042 0.177 0.495 149 N N 0.000 118.696 118.700 -0.007 0.000 1.763 149 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 149 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 149 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 149 N HN 0.000 8.484 8.380 -0.005 -0.107 0.667