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 3e1p_1_L DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIREEG 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.082 176.300 -0.363 0.000 1.140 1 M CA 0.000 55.054 55.300 -0.410 0.000 0.988 1 M CB 0.000 32.304 32.600 -0.494 0.000 1.302 2 K N 2.598 122.884 120.400 -0.190 0.000 2.402 2 K HA 0.344 4.662 4.320 -0.004 0.000 0.285 2 K C 0.319 176.852 176.600 -0.111 0.000 1.054 2 K CA 0.355 56.563 56.287 -0.131 0.000 1.001 2 K CB 0.732 33.186 32.500 -0.075 0.000 0.946 2 K HN 0.807 9.057 8.250 -0.000 0.000 0.473 3 G N 2.689 111.430 108.800 -0.100 0.000 2.547 3 G HA2 -0.003 3.955 3.960 -0.004 0.000 0.291 3 G HA3 -0.003 3.955 3.960 -0.004 0.000 0.291 3 G C -0.723 174.174 174.900 -0.005 0.000 1.211 3 G CA -0.527 44.545 45.100 -0.046 0.000 0.950 3 G HN 0.713 9.003 8.290 -0.000 0.000 0.504 4 D N -1.242 119.176 120.400 0.030 0.000 2.425 4 D HA 0.215 4.852 4.640 -0.004 0.000 0.247 4 D C 1.662 178.008 176.300 0.077 0.000 1.147 4 D CA 0.148 54.188 54.000 0.066 0.000 0.879 4 D CB 0.849 41.713 40.800 0.106 0.000 1.179 4 D HN 0.148 8.518 8.370 -0.000 0.000 0.456 5 T N 3.087 117.674 114.554 0.055 0.000 2.720 5 T HA -0.193 4.155 4.350 -0.004 0.000 0.268 5 T C 1.672 176.380 174.700 0.013 0.000 1.037 5 T CA 1.170 63.284 62.100 0.024 0.000 1.144 5 T CB -0.113 68.756 68.868 0.002 0.000 0.864 5 T HN 0.440 8.680 8.240 -0.000 0.000 0.444 6 K N 0.585 121.005 120.400 0.034 0.000 2.155 6 K HA -0.015 4.303 4.320 -0.004 0.000 0.203 6 K C 2.153 178.792 176.600 0.064 0.000 1.052 6 K CA 0.566 56.802 56.287 -0.085 0.000 0.948 6 K CB -0.137 32.202 32.500 -0.268 0.000 0.728 6 K HN 0.120 8.370 8.250 -0.000 0.000 0.448 7 V N 1.614 121.705 119.914 0.295 0.000 2.295 7 V HA -0.283 3.835 4.120 -0.004 0.000 0.246 7 V C 2.194 178.406 176.094 0.197 0.000 1.049 7 V CA 1.841 64.340 62.300 0.332 0.000 1.024 7 V CB -0.344 31.631 31.823 0.254 0.000 0.648 7 V HN 0.316 8.506 8.190 -0.000 0.000 0.447 8 I N 0.590 121.226 120.570 0.112 0.000 2.151 8 I HA -0.275 3.892 4.170 -0.004 0.000 0.243 8 I C 2.385 178.516 176.117 0.024 0.000 1.080 8 I CA 1.677 63.016 61.300 0.065 0.000 1.339 8 I CB -0.601 37.419 38.000 0.033 0.000 1.039 8 I HN 0.369 8.579 8.210 -0.000 0.000 0.409 9 N N 0.195 118.874 118.700 -0.035 0.000 2.069 9 N HA -0.215 4.523 4.740 -0.004 0.000 0.191 9 N C 1.836 177.270 175.510 -0.127 0.000 1.031 9 N CA 1.527 54.505 53.050 -0.120 0.000 0.852 9 N CB -0.645 37.707 38.487 -0.225 0.000 1.018 9 N HN 0.328 8.708 8.380 -0.000 0.000 0.423 10 Y N 0.925 121.180 120.300 -0.074 0.000 2.128 10 Y HA -0.101 4.446 4.550 -0.004 0.000 0.284 10 Y C 2.125 177.964 175.900 -0.101 0.000 1.154 10 Y CA 0.706 58.761 58.100 -0.075 0.000 1.149 10 Y CB -0.581 37.861 38.460 -0.030 0.000 0.976 10 Y HN -0.019 8.261 8.280 -0.000 0.000 0.505 11 L N 0.169 121.457 121.223 0.108 0.000 2.042 11 L HA -0.238 4.100 4.340 -0.004 0.000 0.210 11 L C 2.041 178.817 176.870 -0.156 0.000 1.076 11 L CA 1.547 56.383 54.840 -0.008 0.000 0.749 11 L CB -1.278 40.864 42.059 0.139 0.000 0.893 11 L HN 0.259 8.489 8.230 -0.000 0.000 0.432 12 N N -0.446 118.211 118.700 -0.072 0.000 2.188 12 N HA -0.192 4.546 4.740 -0.004 0.000 0.184 12 N C 1.885 177.324 175.510 -0.118 0.000 1.018 12 N CA 0.921 53.920 53.050 -0.084 0.000 0.858 12 N CB -0.012 38.444 38.487 -0.051 0.000 0.989 12 N HN 0.382 8.762 8.380 -0.000 0.000 0.426 13 K N 0.919 121.253 120.400 -0.110 0.000 2.057 13 K HA -0.017 4.300 4.320 -0.004 0.000 0.206 13 K C 2.046 178.565 176.600 -0.134 0.000 1.050 13 K CA 0.712 56.943 56.287 -0.094 0.000 0.935 13 K CB -0.034 32.432 32.500 -0.056 0.000 0.715 13 K HN 0.075 8.325 8.250 -0.000 0.000 0.439 14 L N 0.935 122.014 121.223 -0.240 0.000 2.056 14 L HA -0.186 4.152 4.340 -0.004 0.000 0.207 14 L C 2.519 179.086 176.870 -0.505 0.000 1.078 14 L CA 0.474 55.069 54.840 -0.408 0.000 0.749 14 L CB -0.582 41.084 42.059 -0.654 0.000 0.901 14 L HN 0.252 8.482 8.230 -0.000 0.000 0.433 15 L N 0.716 121.580 121.223 -0.598 0.000 2.013 15 L HA -0.160 4.178 4.340 -0.004 0.000 0.212 15 L C 2.369 179.195 176.870 -0.073 0.000 1.073 15 L CA 2.333 57.041 54.840 -0.221 0.000 0.753 15 L CB -1.280 40.718 42.059 -0.102 0.000 0.890 15 L HN 0.171 8.401 8.230 -0.000 0.000 0.432 16 G N -0.796 107.954 108.800 -0.085 0.000 2.440 16 G HA2 -0.345 3.612 3.960 -0.004 0.000 0.218 16 G HA3 -0.345 3.612 3.960 -0.004 0.000 0.218 16 G C 1.445 176.332 174.900 -0.021 0.000 1.154 16 G CA 0.942 46.016 45.100 -0.043 0.000 0.767 16 G HN 0.504 8.794 8.290 -0.000 0.000 0.552 17 N N 0.943 119.628 118.700 -0.026 0.000 2.069 17 N HA -0.086 4.651 4.740 -0.004 0.000 0.191 17 N C 2.155 177.699 175.510 0.057 0.000 1.031 17 N CA 1.268 54.326 53.050 0.013 0.000 0.852 17 N CB -0.338 38.161 38.487 0.021 0.000 1.018 17 N HN 0.317 8.697 8.380 -0.000 0.000 0.423 18 E N 0.981 121.235 120.200 0.091 0.000 2.085 18 E HA -0.106 4.241 4.350 -0.004 0.000 0.194 18 E C 2.299 178.962 176.600 0.104 0.000 0.994 18 E CA 0.509 57.005 56.400 0.161 0.000 0.801 18 E CB -0.436 29.415 29.700 0.251 0.000 0.743 18 E HN 0.410 8.770 8.360 -0.000 0.000 0.453 19 L N 0.490 121.749 121.223 0.060 0.000 2.046 19 L HA -0.160 4.177 4.340 -0.004 0.000 0.208 19 L C 2.594 179.472 176.870 0.013 0.000 1.077 19 L CA 0.719 55.577 54.840 0.030 0.000 0.747 19 L CB -0.569 41.496 42.059 0.012 0.000 0.896 19 L HN -0.023 8.207 8.230 -0.000 0.000 0.432 20 V N 0.183 120.100 119.914 0.006 0.000 2.261 20 V HA -0.297 3.820 4.120 -0.004 0.000 0.246 20 V C 2.791 178.865 176.094 -0.033 0.000 1.047 20 V CA 1.906 64.195 62.300 -0.019 0.000 1.015 20 V CB -0.946 30.863 31.823 -0.024 0.000 0.642 20 V HN 0.483 8.673 8.190 -0.000 0.000 0.446 21 A N -0.208 122.611 122.820 -0.001 0.000 1.933 21 A HA -0.189 4.129 4.320 -0.004 0.000 0.218 21 A C 2.187 179.831 177.584 0.101 0.000 1.175 21 A CA 1.940 53.969 52.037 -0.012 0.000 0.628 21 A CB -0.591 18.485 19.000 0.127 0.000 0.814 21 A HN 0.512 8.662 8.150 -0.000 0.000 0.444 22 I N 0.052 120.691 120.570 0.116 0.000 2.118 22 I HA -0.357 3.811 4.170 -0.004 0.000 0.241 22 I C 2.372 178.557 176.117 0.112 0.000 1.070 22 I CA 1.943 63.312 61.300 0.115 0.000 1.327 22 I CB -0.575 37.451 38.000 0.043 0.000 1.034 22 I HN 0.474 8.684 8.210 -0.000 0.000 0.405 23 N N -0.144 118.577 118.700 0.036 0.000 2.142 23 N HA -0.250 4.488 4.740 -0.004 0.000 0.186 23 N C 1.907 177.410 175.510 -0.012 0.000 1.023 23 N CA 0.981 54.041 53.050 0.016 0.000 0.852 23 N CB -0.095 38.375 38.487 -0.029 0.000 0.998 23 N HN 0.434 8.814 8.380 -0.000 0.000 0.424 24 Q N 0.163 119.892 119.800 -0.118 0.000 2.046 24 Q HA -0.155 4.182 4.340 -0.004 0.000 0.200 24 Q C 1.493 177.277 176.000 -0.360 0.000 0.975 24 Q CA 1.253 56.855 55.803 -0.334 0.000 0.836 24 Q CB -0.028 28.473 28.738 -0.395 0.000 0.896 24 Q HN 0.361 8.631 8.270 -0.000 0.000 0.428 25 Y N -0.465 119.770 120.300 -0.109 0.000 2.207 25 Y HA -0.219 4.328 4.550 -0.004 0.000 0.287 25 Y C 1.917 177.831 175.900 0.024 0.000 1.156 25 Y CA 1.317 59.412 58.100 -0.009 0.000 1.182 25 Y CB -0.519 37.944 38.460 0.006 0.000 0.979 25 Y HN 0.232 8.512 8.280 -0.000 0.000 0.521 26 F N -0.688 119.316 119.950 0.091 0.000 2.113 26 F HA -0.185 4.340 4.527 -0.003 0.000 0.297 26 F C 2.354 178.170 175.800 0.027 0.000 1.103 26 F CA 1.109 59.148 58.000 0.066 0.000 1.248 26 F CB -0.457 38.560 39.000 0.029 0.000 0.999 26 F HN -0.046 8.254 8.300 -0.000 0.000 0.475 27 L N -0.387 120.933 121.223 0.161 0.000 1.989 27 L HA -0.327 4.011 4.340 -0.004 0.000 0.211 27 L C 2.470 179.294 176.870 -0.077 0.000 1.071 27 L CA 2.058 56.911 54.840 0.022 0.000 0.749 27 L CB -0.789 41.252 42.059 -0.031 0.000 0.890 27 L HN 0.281 8.511 8.230 -0.000 0.000 0.431 28 H N -1.092 117.879 119.070 -0.165 0.000 2.319 28 H HA -0.206 4.348 4.556 -0.003 0.000 0.297 28 H C 2.262 177.286 175.328 -0.507 0.000 1.097 28 H CA 0.898 56.704 56.048 -0.404 0.000 1.285 28 H CB 0.015 29.668 29.762 -0.181 0.000 1.368 28 H HN 0.531 8.811 8.280 -0.000 0.000 0.495 29 A N 1.448 124.268 122.820 -0.001 0.000 1.892 29 A HA -0.221 4.097 4.320 -0.004 0.000 0.218 29 A C 2.275 179.801 177.584 -0.097 0.000 1.188 29 A CA 1.658 53.725 52.037 0.050 0.000 0.631 29 A CB -0.260 18.708 19.000 -0.052 0.000 0.822 29 A HN 0.300 8.450 8.150 -0.000 0.000 0.447 30 R N -1.166 119.202 120.500 -0.220 0.000 2.193 30 R HA 0.117 4.455 4.340 -0.004 0.000 0.213 30 R C 2.081 178.213 176.300 -0.280 0.000 1.055 30 R CA 1.031 57.006 56.100 -0.208 0.000 0.995 30 R CB -0.571 29.637 30.300 -0.153 0.000 0.893 30 R HN 0.630 8.900 8.270 -0.000 0.000 0.459 31 M N -0.227 119.108 119.600 -0.442 0.000 2.086 31 M HA -0.091 4.387 4.480 -0.004 0.000 0.261 31 M C 1.938 177.705 176.300 -0.890 0.000 1.067 31 M CA 1.891 56.699 55.300 -0.820 0.000 1.116 31 M CB -0.418 31.594 32.600 -0.980 0.000 1.348 31 M HN 0.007 8.297 8.290 -0.000 0.000 0.407 32 F N 0.321 120.046 119.950 -0.375 0.000 2.095 32 F HA -0.288 4.237 4.527 -0.004 0.000 0.298 32 F C 2.622 178.403 175.800 -0.033 0.000 1.104 32 F CA 1.159 59.121 58.000 -0.063 0.000 1.232 32 F CB -0.441 38.598 39.000 0.065 0.000 0.987 32 F HN 0.127 8.427 8.300 -0.000 0.000 0.475 33 K N 0.920 121.372 120.400 0.086 0.000 2.009 33 K HA -0.268 4.050 4.320 -0.004 0.000 0.210 33 K C 2.093 178.695 176.600 0.003 0.000 1.049 33 K CA 1.688 57.989 56.287 0.023 0.000 0.929 33 K CB -0.435 32.037 32.500 -0.048 0.000 0.714 33 K HN 0.171 8.421 8.250 -0.000 0.000 0.440 34 N N -0.060 118.583 118.700 -0.096 0.000 2.061 34 N HA -0.199 4.539 4.740 -0.004 0.000 0.193 34 N C 1.302 176.864 175.510 0.087 0.000 1.030 34 N CA 1.467 54.469 53.050 -0.078 0.000 0.856 34 N CB -0.120 38.236 38.487 -0.217 0.000 1.023 34 N HN 0.373 8.753 8.380 -0.000 0.000 0.424 35 W N 0.176 121.521 121.300 0.076 0.000 2.825 35 W HA 0.211 4.871 4.660 -0.000 0.000 0.243 35 W C 1.604 178.163 176.519 0.066 0.000 1.293 35 W CA 1.022 58.415 57.345 0.081 0.000 1.403 35 W CB -1.086 28.448 29.460 0.124 0.000 1.134 35 W HN 0.370 8.550 8.180 -0.000 0.000 0.666 36 G N -0.210 108.740 108.800 0.250 0.000 2.157 36 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.239 36 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.239 36 G C -0.020 174.956 174.900 0.126 0.000 0.982 36 G CA -0.290 44.898 45.100 0.147 0.000 0.650 36 G HN 0.028 8.318 8.290 -0.000 0.000 0.527 37 L N 1.011 122.345 121.223 0.185 0.000 2.480 37 L HA 0.426 4.764 4.340 -0.004 0.000 0.243 37 L C 1.759 178.670 176.870 0.068 0.000 1.315 37 L CA 0.207 55.118 54.840 0.119 0.000 1.231 37 L CB 0.183 42.355 42.059 0.188 0.000 1.444 37 L HN 0.212 8.442 8.230 -0.000 0.000 0.409 38 K N 0.334 120.755 120.400 0.035 0.000 2.089 38 K HA -0.180 4.138 4.320 -0.004 0.000 0.210 38 K C 2.239 178.835 176.600 -0.006 0.000 1.048 38 K CA 1.386 57.680 56.287 0.011 0.000 0.926 38 K CB 0.030 32.527 32.500 -0.006 0.000 0.714 38 K HN 0.233 8.483 8.250 -0.000 0.000 0.448 39 R N 0.008 120.492 120.500 -0.026 0.000 2.092 39 R HA -0.087 4.251 4.340 -0.004 0.000 0.231 39 R C 1.863 178.156 176.300 -0.011 0.000 1.119 39 R CA 1.114 57.196 56.100 -0.029 0.000 0.970 39 R CB -0.301 29.968 30.300 -0.051 0.000 0.864 39 R HN 0.159 8.429 8.270 -0.000 0.000 0.440 40 L N 1.083 122.278 121.223 -0.047 0.000 2.131 40 L HA -0.081 4.257 4.340 -0.004 0.000 0.206 40 L C 2.063 178.997 176.870 0.107 0.000 1.087 40 L CA 1.552 56.342 54.840 -0.083 0.000 0.767 40 L CB -1.187 40.494 42.059 -0.629 0.000 0.917 40 L HN 0.210 8.440 8.230 -0.000 0.000 0.441 41 N N -0.223 118.570 118.700 0.154 0.000 2.069 41 N HA -0.224 4.514 4.740 -0.004 0.000 0.191 41 N C 1.479 177.030 175.510 0.067 0.000 1.031 41 N CA 1.821 54.963 53.050 0.153 0.000 0.852 41 N CB -0.008 38.517 38.487 0.064 0.000 1.018 41 N HN 0.241 8.621 8.380 -0.000 0.000 0.423 42 D N -0.565 119.842 120.400 0.011 0.000 2.097 42 D HA -0.095 4.542 4.640 -0.004 0.000 0.195 42 D C 2.055 178.349 176.300 -0.011 0.000 0.989 42 D CA 0.980 54.976 54.000 -0.008 0.000 0.827 42 D CB -0.403 40.370 40.800 -0.044 0.000 0.966 42 D HN 0.170 8.540 8.370 -0.000 0.000 0.456 43 V N 1.476 121.323 119.914 -0.111 0.000 2.323 43 V HA -0.148 3.970 4.120 -0.004 0.000 0.244 43 V C 2.359 178.261 176.094 -0.320 0.000 1.041 43 V CA 1.374 63.469 62.300 -0.342 0.000 1.025 43 V CB -0.338 31.068 31.823 -0.696 0.000 0.656 43 V HN 0.144 8.334 8.190 -0.000 0.000 0.451 44 E N -0.549 119.585 120.200 -0.111 0.000 2.106 44 E HA -0.229 4.119 4.350 -0.004 0.000 0.192 44 E C 2.078 178.643 176.600 -0.059 0.000 0.984 44 E CA 1.490 57.884 56.400 -0.011 0.000 0.806 44 E CB -0.279 29.648 29.700 0.380 0.000 0.750 44 E HN 0.768 9.128 8.360 -0.000 0.000 0.458 45 Y N 1.202 121.428 120.300 -0.124 0.000 2.145 45 Y HA -0.295 4.253 4.550 -0.004 0.000 0.286 45 Y C 2.487 178.313 175.900 -0.124 0.000 1.145 45 Y CA 2.383 60.390 58.100 -0.156 0.000 1.148 45 Y CB -0.517 37.840 38.460 -0.171 0.000 0.981 45 Y HN 0.163 8.443 8.280 -0.000 0.000 0.507 46 H N -0.000 118.977 119.070 -0.154 0.000 2.352 46 H HA -0.144 4.410 4.556 -0.004 0.000 0.299 46 H C 1.981 177.065 175.328 -0.407 0.000 1.097 46 H CA 2.178 58.070 56.048 -0.260 0.000 1.311 46 H CB -0.028 29.621 29.762 -0.189 0.000 1.377 46 H HN 0.326 8.606 8.280 -0.000 0.000 0.504 47 E N 0.070 119.943 120.200 -0.545 0.000 2.085 47 E HA -0.201 4.146 4.350 -0.004 0.000 0.194 47 E C 2.470 178.612 176.600 -0.763 0.000 0.994 47 E CA 1.126 56.955 56.400 -0.951 0.000 0.801 47 E CB -0.725 27.984 29.700 -1.652 0.000 0.743 47 E HN 0.429 8.789 8.360 -0.000 0.000 0.453 48 S N 0.347 115.741 115.700 -0.510 0.000 2.359 48 S HA -0.132 4.335 4.470 -0.004 0.000 0.224 48 S C 1.928 176.381 174.600 -0.244 0.000 1.035 48 S CA 0.890 58.983 58.200 -0.178 0.000 1.018 48 S CB -0.057 63.142 63.200 -0.001 0.000 0.876 48 S HN 0.092 8.402 8.310 -0.000 0.000 0.448 49 I N 2.084 122.402 120.570 -0.420 0.000 2.226 49 I HA -0.115 4.052 4.170 -0.004 0.000 0.245 49 I C 2.101 177.999 176.117 -0.365 0.000 1.100 49 I CA 1.293 62.361 61.300 -0.388 0.000 1.374 49 I CB -1.744 35.986 38.000 -0.451 0.000 1.057 49 I HN 0.271 8.481 8.210 -0.000 0.000 0.413 50 D N 0.998 121.115 120.400 -0.472 0.000 2.104 50 D HA -0.181 4.457 4.640 -0.004 0.000 0.194 50 D C 2.119 178.105 176.300 -0.524 0.000 0.994 50 D CA 1.147 54.869 54.000 -0.464 0.000 0.830 50 D CB -0.055 40.557 40.800 -0.312 0.000 0.959 50 D HN 0.340 8.710 8.370 -0.000 0.000 0.452 51 E N -0.008 120.037 120.200 -0.258 0.000 2.106 51 E HA -0.094 4.253 4.350 -0.004 0.000 0.192 51 E C 2.290 178.876 176.600 -0.023 0.000 0.984 51 E CA 0.424 56.794 56.400 -0.049 0.000 0.806 51 E CB -0.324 29.464 29.700 0.146 0.000 0.750 51 E HN 0.443 8.803 8.360 -0.000 0.000 0.458 52 M N 0.701 120.252 119.600 -0.081 0.000 2.117 52 M HA -0.159 4.319 4.480 -0.004 0.000 0.262 52 M C 2.190 178.461 176.300 -0.049 0.000 1.065 52 M CA 1.508 56.776 55.300 -0.053 0.000 1.114 52 M CB -0.313 32.234 32.600 -0.089 0.000 1.361 52 M HN -0.023 8.267 8.290 -0.000 0.000 0.408 53 K N -0.522 119.806 120.400 -0.120 0.000 2.063 53 K HA -0.175 4.143 4.320 -0.004 0.000 0.208 53 K C 1.695 178.295 176.600 -0.000 0.000 1.048 53 K CA 1.578 57.810 56.287 -0.091 0.000 0.928 53 K CB -0.467 31.944 32.500 -0.150 0.000 0.713 53 K HN 0.571 8.821 8.250 -0.000 0.000 0.442 54 H N 0.115 119.167 119.070 -0.030 0.000 2.321 54 H HA -0.088 4.466 4.556 -0.004 0.000 0.300 54 H C 2.272 177.603 175.328 0.004 0.000 1.087 54 H CA 0.699 56.711 56.048 -0.061 0.000 1.319 54 H CB -0.014 29.776 29.762 0.048 0.000 1.379 54 H HN 0.284 8.564 8.280 -0.000 0.000 0.501 55 A N 1.048 124.024 122.820 0.260 0.000 1.883 55 A HA -0.257 4.060 4.320 -0.004 0.000 0.217 55 A C 2.037 179.723 177.584 0.171 0.000 1.186 55 A CA 2.013 54.211 52.037 0.269 0.000 0.624 55 A CB -0.493 18.604 19.000 0.162 0.000 0.822 55 A HN 0.398 8.548 8.150 -0.000 0.000 0.444 56 D N -0.565 119.884 120.400 0.083 0.000 2.104 56 D HA -0.163 4.474 4.640 -0.004 0.000 0.194 56 D C 2.180 178.499 176.300 0.032 0.000 0.994 56 D CA 1.437 55.465 54.000 0.046 0.000 0.830 56 D CB -0.223 40.584 40.800 0.012 0.000 0.959 56 D HN 0.461 8.831 8.370 -0.000 0.000 0.452 57 R N -1.163 119.324 120.500 -0.021 0.000 2.091 57 R HA -0.167 4.171 4.340 -0.004 0.000 0.238 57 R C 2.479 178.742 176.300 -0.061 0.000 1.136 57 R CA 1.285 57.332 56.100 -0.088 0.000 0.959 57 R CB -0.481 29.705 30.300 -0.190 0.000 0.856 57 R HN 0.330 8.600 8.270 -0.000 0.000 0.437 58 Y N 0.855 121.190 120.300 0.059 0.000 2.145 58 Y HA -0.188 4.360 4.550 -0.004 0.000 0.286 58 Y C 2.226 178.160 175.900 0.058 0.000 1.145 58 Y CA 1.094 59.229 58.100 0.058 0.000 1.148 58 Y CB -0.510 37.985 38.460 0.058 0.000 0.981 58 Y HN -0.016 8.264 8.280 -0.000 0.000 0.507 59 I N -0.038 120.659 120.570 0.211 0.000 2.163 59 I HA -0.321 3.847 4.170 -0.004 0.000 0.243 59 I C 2.237 178.421 176.117 0.112 0.000 1.085 59 I CA 1.713 63.092 61.300 0.133 0.000 1.347 59 I CB -0.409 37.647 38.000 0.094 0.000 1.044 59 I HN 0.288 8.498 8.210 -0.000 0.000 0.408 60 E N 0.073 120.328 120.200 0.093 0.000 2.106 60 E HA -0.256 4.092 4.350 -0.004 0.000 0.192 60 E C 2.218 178.896 176.600 0.130 0.000 0.984 60 E CA 0.850 57.301 56.400 0.085 0.000 0.806 60 E CB -0.053 29.672 29.700 0.042 0.000 0.750 60 E HN 0.243 8.603 8.360 -0.000 0.000 0.458 61 R N 1.291 121.873 120.500 0.136 0.000 2.062 61 R HA -0.071 4.267 4.340 -0.004 0.000 0.231 61 R C 2.099 178.525 176.300 0.209 0.000 1.136 61 R CA 1.140 57.353 56.100 0.189 0.000 0.948 61 R CB -0.547 29.849 30.300 0.160 0.000 0.845 61 R HN 0.102 8.372 8.270 -0.000 0.000 0.430 62 I N 0.291 120.963 120.570 0.169 0.000 2.151 62 I HA -0.316 3.852 4.170 -0.004 0.000 0.243 62 I C 1.777 177.952 176.117 0.096 0.000 1.080 62 I CA 0.968 62.341 61.300 0.122 0.000 1.339 62 I CB -0.354 37.708 38.000 0.103 0.000 1.039 62 I HN 0.176 8.386 8.210 -0.000 0.000 0.409 63 L N -0.173 121.117 121.223 0.111 0.000 2.017 63 L HA -0.217 4.120 4.340 -0.004 0.000 0.208 63 L C 2.338 179.280 176.870 0.119 0.000 1.073 63 L CA 1.801 56.698 54.840 0.095 0.000 0.745 63 L CB -1.335 40.781 42.059 0.095 0.000 0.894 63 L HN 0.215 8.445 8.230 -0.000 0.000 0.432 64 F N 0.149 120.117 119.950 0.030 0.000 2.126 64 F HA -0.209 4.316 4.527 -0.004 0.000 0.299 64 F C 2.067 177.884 175.800 0.027 0.000 1.096 64 F CA 1.487 59.502 58.000 0.026 0.000 1.255 64 F CB -0.340 38.676 39.000 0.026 0.000 0.997 64 F HN 0.002 8.302 8.300 -0.000 0.000 0.479 65 L N 0.264 121.396 121.223 -0.151 0.000 2.610 65 L HA -0.009 4.329 4.340 -0.004 0.000 0.232 65 L C 0.451 177.230 176.870 -0.153 0.000 1.149 65 L CA 0.832 55.532 54.840 -0.233 0.000 0.872 65 L CB -0.786 41.248 42.059 -0.042 0.000 0.992 65 L HN 0.247 8.477 8.230 -0.000 0.000 0.447 66 E N -0.917 119.221 120.200 -0.105 0.000 2.759 66 E HA -0.146 4.202 4.350 -0.004 0.000 0.280 66 E C 0.622 177.204 176.600 -0.030 0.000 1.009 66 E CA 0.228 56.589 56.400 -0.065 0.000 0.849 66 E CB -1.638 28.007 29.700 -0.092 0.000 1.415 66 E HN 0.613 8.973 8.360 -0.000 0.000 0.412 67 G N -0.124 108.671 108.800 -0.009 0.000 2.557 67 G HA2 0.605 4.563 3.960 -0.004 0.000 0.302 67 G HA3 0.605 4.563 3.960 -0.004 0.000 0.302 67 G C -0.699 174.207 174.900 0.010 0.000 1.311 67 G CA -0.763 44.337 45.100 0.001 0.000 1.030 67 G HN -0.024 8.266 8.290 -0.000 0.000 0.509 68 L N 1.553 122.780 121.223 0.006 0.000 2.295 68 L HA 0.394 4.731 4.340 -0.004 0.000 0.281 68 L C -2.062 174.815 176.870 0.011 0.000 1.018 68 L CA -2.275 52.570 54.840 0.007 0.000 0.841 68 L CB 1.064 43.122 42.059 -0.002 0.000 1.218 68 L HN 0.211 8.441 8.230 -0.000 0.000 0.424 69 P HA 0.065 4.485 4.420 -0.000 0.000 0.268 69 P C -0.395 176.912 177.300 0.011 0.000 1.204 69 P CA -0.049 63.067 63.100 0.026 0.000 0.768 69 P CB 0.469 32.195 31.700 0.043 0.000 0.842 70 N N 3.117 121.818 118.700 0.001 0.000 2.485 70 N HA 0.166 4.904 4.740 -0.004 0.000 0.243 70 N C -0.358 175.148 175.510 -0.006 0.000 0.987 70 N CA -0.176 52.869 53.050 -0.008 0.000 0.940 70 N CB -0.025 38.450 38.487 -0.021 0.000 1.122 70 N HN 0.138 8.518 8.380 -0.000 0.000 0.509 71 L N 2.656 123.877 121.223 -0.003 0.000 2.728 71 L HA 0.280 4.618 4.340 -0.004 0.000 0.238 71 L C 1.831 178.695 176.870 -0.010 0.000 1.143 71 L CA 0.128 54.966 54.840 -0.003 0.000 0.937 71 L CB 0.269 42.329 42.059 0.002 0.000 1.225 71 L HN 0.505 8.735 8.230 -0.000 0.000 0.507 72 Q N 0.109 119.901 119.800 -0.012 0.000 2.123 72 Q HA 0.024 4.362 4.340 -0.004 0.000 0.196 72 Q C -0.032 175.958 176.000 -0.017 0.000 0.958 72 Q CA 1.101 56.895 55.803 -0.014 0.000 0.841 72 Q CB 0.407 29.137 28.738 -0.014 0.000 0.915 72 Q HN 0.277 8.547 8.270 -0.000 0.000 0.455 73 D N 0.738 121.127 120.400 -0.019 0.000 2.249 73 D HA 0.271 4.909 4.640 -0.004 0.000 0.246 73 D C -1.011 175.277 176.300 -0.021 0.000 1.114 73 D CA -0.229 53.758 54.000 -0.021 0.000 0.854 73 D CB 1.442 42.227 40.800 -0.025 0.000 1.132 73 D HN 0.123 8.493 8.370 -0.000 0.000 0.461 74 L N 2.281 123.492 121.223 -0.021 0.000 2.343 74 L HA 0.491 4.829 4.340 -0.004 0.000 0.278 74 L C 0.541 177.399 176.870 -0.021 0.000 0.996 74 L CA -0.355 54.472 54.840 -0.021 0.000 0.831 74 L CB 1.643 43.690 42.059 -0.021 0.000 1.232 74 L HN 0.403 8.633 8.230 -0.000 0.000 0.413 75 G N 2.964 111.752 108.800 -0.021 0.000 2.631 75 G HA2 0.089 4.047 3.960 -0.004 0.000 0.271 75 G HA3 0.089 4.047 3.960 -0.004 0.000 0.271 75 G C -0.540 174.348 174.900 -0.020 0.000 1.302 75 G CA -0.616 44.472 45.100 -0.020 0.000 1.002 75 G HN 0.646 8.936 8.290 -0.000 0.000 0.519 76 K N -0.312 120.077 120.400 -0.018 0.000 2.339 76 K HA 0.207 4.524 4.320 -0.004 0.000 0.286 76 K C -0.516 176.070 176.600 -0.024 0.000 1.050 76 K CA -0.524 55.753 56.287 -0.017 0.000 0.956 76 K CB 0.371 32.865 32.500 -0.011 0.000 0.990 76 K HN 0.061 8.311 8.250 -0.000 0.000 0.475 77 L N 3.598 124.804 121.223 -0.030 0.000 2.371 77 L HA 0.150 4.487 4.340 -0.004 0.000 0.272 77 L C 0.210 177.066 176.870 -0.024 0.000 1.124 77 L CA 0.223 55.036 54.840 -0.044 0.000 0.816 77 L CB 0.691 42.717 42.059 -0.055 0.000 1.129 77 L HN 0.558 8.788 8.230 -0.000 0.000 0.448 78 N N 2.681 121.370 118.700 -0.018 0.000 2.682 78 N HA 0.264 5.001 4.740 -0.004 0.000 0.252 78 N C 0.470 176.021 175.510 0.069 0.000 1.081 78 N CA -0.332 52.732 53.050 0.022 0.000 0.844 78 N CB 0.509 39.013 38.487 0.028 0.000 1.167 78 N HN 0.373 8.753 8.380 -0.000 0.000 0.523 79 I N 1.164 121.782 120.570 0.081 0.000 2.193 79 I HA 0.189 4.357 4.170 -0.004 0.000 0.240 79 I C 1.403 177.681 176.117 0.269 0.000 1.084 79 I CA 1.522 62.934 61.300 0.187 0.000 1.365 79 I CB -1.746 36.308 38.000 0.090 0.000 1.064 79 I HN 0.695 8.905 8.210 -0.000 0.000 0.410 80 G N 1.002 109.883 108.800 0.135 0.000 2.733 80 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.686 80 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.686 80 G C 0.126 175.089 174.900 0.105 0.000 1.373 80 G CA -0.110 45.050 45.100 0.099 0.000 0.838 80 G HN 0.412 8.702 8.290 -0.000 0.000 0.588 81 E N -0.226 120.040 120.200 0.110 0.000 2.514 81 E HA 0.227 4.575 4.350 -0.004 0.000 0.215 81 E C 0.375 177.100 176.600 0.208 0.000 0.946 81 E CA 0.687 57.183 56.400 0.160 0.000 1.038 81 E CB 0.582 30.346 29.700 0.106 0.000 1.069 81 E HN 0.817 9.177 8.360 -0.000 0.000 0.503 82 D N -1.963 118.526 120.400 0.149 0.000 2.552 82 D HA 0.188 4.826 4.640 -0.004 0.000 0.239 82 D C 0.856 177.266 176.300 0.184 0.000 1.139 82 D CA -0.814 53.248 54.000 0.103 0.000 0.914 82 D CB 1.455 42.255 40.800 -0.000 0.000 1.461 82 D HN -0.283 8.087 8.370 -0.000 0.000 0.462 83 V N 0.197 120.253 119.914 0.236 0.000 2.250 83 V HA -0.300 3.817 4.120 -0.004 0.000 0.250 83 V C 2.342 178.540 176.094 0.175 0.000 1.060 83 V CA 2.432 64.949 62.300 0.363 0.000 1.030 83 V CB -0.845 31.175 31.823 0.328 0.000 0.643 83 V HN 0.803 8.993 8.190 -0.000 0.000 0.445 84 E N -0.180 120.052 120.200 0.052 0.000 2.051 84 E HA -0.299 4.049 4.350 -0.004 0.000 0.192 84 E C 2.318 178.926 176.600 0.014 0.000 0.991 84 E CA 1.694 58.084 56.400 -0.015 0.000 0.799 84 E CB -0.126 29.540 29.700 -0.057 0.000 0.748 84 E HN 0.726 9.086 8.360 -0.000 0.000 0.449 85 E N -0.005 120.212 120.200 0.029 0.000 2.077 85 E HA -0.216 4.132 4.350 -0.004 0.000 0.193 85 E C 2.266 178.886 176.600 0.032 0.000 0.989 85 E CA 1.806 58.224 56.400 0.031 0.000 0.800 85 E CB -0.079 29.644 29.700 0.038 0.000 0.746 85 E HN 0.411 8.771 8.360 -0.000 0.000 0.452 86 M N -0.562 119.035 119.600 -0.005 0.000 2.200 86 M HA -0.079 4.399 4.480 -0.004 0.000 0.265 86 M C 1.971 178.265 176.300 -0.010 0.000 1.066 86 M CA 0.870 56.058 55.300 -0.188 0.000 1.127 86 M CB -0.325 31.806 32.600 -0.782 0.000 1.379 86 M HN 0.064 8.354 8.290 -0.000 0.000 0.420 87 L N 1.114 122.395 121.223 0.097 0.000 2.046 87 L HA -0.053 4.285 4.340 -0.004 0.000 0.208 87 L C 2.763 179.698 176.870 0.109 0.000 1.077 87 L CA 1.771 56.702 54.840 0.152 0.000 0.747 87 L CB -1.026 41.079 42.059 0.077 0.000 0.896 87 L HN 0.308 8.538 8.230 -0.000 0.000 0.432 88 R N -1.582 118.954 120.500 0.061 0.000 2.096 88 R HA -0.129 4.209 4.340 -0.004 0.000 0.235 88 R C 2.500 178.841 176.300 0.069 0.000 1.127 88 R CA 1.367 57.496 56.100 0.049 0.000 0.968 88 R CB -0.466 29.849 30.300 0.024 0.000 0.861 88 R HN 0.307 8.577 8.270 -0.000 0.000 0.440 89 S N 0.780 116.534 115.700 0.089 0.000 2.368 89 S HA -0.143 4.325 4.470 -0.004 0.000 0.224 89 S C 1.334 175.985 174.600 0.083 0.000 1.029 89 S CA 1.421 59.678 58.200 0.095 0.000 0.988 89 S CB -0.131 63.153 63.200 0.139 0.000 0.838 89 S HN 0.211 8.521 8.310 -0.000 0.000 0.462 90 D N 1.124 121.596 120.400 0.120 0.000 2.117 90 D HA -0.081 4.556 4.640 -0.004 0.000 0.197 90 D C 1.916 178.270 176.300 0.090 0.000 0.987 90 D CA 0.897 54.919 54.000 0.037 0.000 0.829 90 D CB -0.587 40.303 40.800 0.151 0.000 0.961 90 D HN 0.346 8.716 8.370 -0.000 0.000 0.460 91 L N 1.178 122.480 121.223 0.131 0.000 1.989 91 L HA -0.120 4.217 4.340 -0.004 0.000 0.211 91 L C 2.203 179.127 176.870 0.090 0.000 1.071 91 L CA 2.028 56.943 54.840 0.124 0.000 0.749 91 L CB -1.007 41.109 42.059 0.096 0.000 0.890 91 L HN -0.006 8.224 8.230 -0.000 0.000 0.431 92 A N -0.734 122.125 122.820 0.065 0.000 1.917 92 A HA -0.257 4.061 4.320 -0.004 0.000 0.219 92 A C 2.284 179.897 177.584 0.047 0.000 1.182 92 A CA 2.195 54.261 52.037 0.049 0.000 0.633 92 A CB -1.116 17.907 19.000 0.038 0.000 0.819 92 A HN 0.509 8.659 8.150 -0.000 0.000 0.448 93 L N -0.295 120.951 121.223 0.039 0.000 2.046 93 L HA -0.132 4.206 4.340 -0.004 0.000 0.208 93 L C 2.288 179.195 176.870 0.062 0.000 1.077 93 L CA 2.179 57.035 54.840 0.026 0.000 0.747 93 L CB -0.552 41.492 42.059 -0.024 0.000 0.896 93 L HN 0.378 8.608 8.230 -0.000 0.000 0.432 94 E N -0.513 119.748 120.200 0.101 0.000 2.077 94 E HA -0.207 4.141 4.350 -0.004 0.000 0.193 94 E C 2.211 178.883 176.600 0.120 0.000 0.989 94 E CA 1.121 57.616 56.400 0.157 0.000 0.800 94 E CB -0.366 29.472 29.700 0.230 0.000 0.746 94 E HN 0.320 8.680 8.360 -0.000 0.000 0.452 95 L N 1.811 123.091 121.223 0.096 0.000 2.046 95 L HA -0.175 4.163 4.340 -0.004 0.000 0.208 95 L C 1.881 178.786 176.870 0.059 0.000 1.077 95 L CA 1.674 56.558 54.840 0.073 0.000 0.747 95 L CB -0.952 41.144 42.059 0.062 0.000 0.896 95 L HN 0.021 8.252 8.230 -0.000 0.000 0.432 96 D N -0.800 119.631 120.400 0.053 0.000 2.144 96 D HA -0.126 4.512 4.640 -0.004 0.000 0.199 96 D C 2.129 178.457 176.300 0.047 0.000 0.984 96 D CA 1.414 55.439 54.000 0.042 0.000 0.834 96 D CB -0.296 40.524 40.800 0.033 0.000 0.955 96 D HN 0.391 8.761 8.370 -0.000 0.000 0.465 97 G N 0.666 109.502 108.800 0.060 0.000 2.408 97 G HA2 -0.126 3.831 3.960 -0.004 0.000 0.217 97 G HA3 -0.126 3.831 3.960 -0.004 0.000 0.217 97 G C 1.704 176.642 174.900 0.064 0.000 1.150 97 G CA 1.011 46.151 45.100 0.067 0.000 0.776 97 G HN 0.382 8.672 8.290 -0.000 0.000 0.542 98 A N 0.626 123.486 122.820 0.068 0.000 1.930 98 A HA 0.041 4.359 4.320 -0.004 0.000 0.217 98 A C 2.184 179.790 177.584 0.037 0.000 1.175 98 A CA 2.031 54.101 52.037 0.054 0.000 0.627 98 A CB -0.385 18.650 19.000 0.059 0.000 0.815 98 A HN 0.378 8.528 8.150 -0.000 0.000 0.443 99 K N 0.055 120.478 120.400 0.038 0.000 2.032 99 K HA -0.202 4.116 4.320 -0.004 0.000 0.209 99 K C 1.812 178.429 176.600 0.028 0.000 1.048 99 K CA 1.953 58.259 56.287 0.031 0.000 0.927 99 K CB -0.319 32.201 32.500 0.033 0.000 0.712 99 K HN 0.683 8.933 8.250 -0.000 0.000 0.441 100 N N 0.333 119.055 118.700 0.037 0.000 2.120 100 N HA -0.159 4.579 4.740 -0.004 0.000 0.188 100 N C 1.895 177.411 175.510 0.011 0.000 1.024 100 N CA 0.945 54.022 53.050 0.045 0.000 0.852 100 N CB -0.073 38.445 38.487 0.052 0.000 1.003 100 N HN 0.096 8.476 8.380 -0.000 0.000 0.424 101 L N 1.039 122.269 121.223 0.012 0.000 2.012 101 L HA -0.167 4.171 4.340 -0.004 0.000 0.210 101 L C 2.492 179.341 176.870 -0.036 0.000 1.073 101 L CA 1.287 56.127 54.840 -0.001 0.000 0.748 101 L CB -0.204 41.870 42.059 0.026 0.000 0.891 101 L HN 0.160 8.390 8.230 -0.000 0.000 0.431 102 R N -0.567 119.920 120.500 -0.022 0.000 2.081 102 R HA -0.218 4.119 4.340 -0.004 0.000 0.235 102 R C 2.226 178.491 176.300 -0.058 0.000 1.131 102 R CA 1.657 57.741 56.100 -0.027 0.000 0.960 102 R CB -0.314 29.983 30.300 -0.005 0.000 0.856 102 R HN 0.410 8.680 8.270 -0.000 0.000 0.436 103 E N 0.490 120.649 120.200 -0.069 0.000 2.031 103 E HA -0.200 4.147 4.350 -0.004 0.000 0.193 103 E C 1.975 178.374 176.600 -0.335 0.000 0.994 103 E CA 1.235 57.571 56.400 -0.107 0.000 0.800 103 E CB -0.047 29.646 29.700 -0.011 0.000 0.752 103 E HN 0.365 8.725 8.360 -0.000 0.000 0.447 104 A N 0.966 123.467 122.820 -0.532 0.000 1.902 104 A HA -0.174 4.144 4.320 -0.004 0.000 0.217 104 A C 2.154 179.545 177.584 -0.321 0.000 1.181 104 A CA 1.361 52.918 52.037 -0.799 0.000 0.623 104 A CB -0.629 18.083 19.000 -0.480 0.000 0.818 104 A HN 0.324 8.474 8.150 -0.000 0.000 0.443 105 I N -0.356 120.115 120.570 -0.165 0.000 2.226 105 I HA -0.191 3.977 4.170 -0.004 0.000 0.245 105 I C 2.688 178.762 176.117 -0.071 0.000 1.100 105 I CA 1.107 62.360 61.300 -0.078 0.000 1.374 105 I CB -0.561 37.415 38.000 -0.039 0.000 1.057 105 I HN 0.392 8.602 8.210 -0.000 0.000 0.413 106 G N -0.139 108.618 108.800 -0.071 0.000 2.418 106 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.217 106 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.217 106 G C 1.642 176.509 174.900 -0.055 0.000 1.158 106 G CA 0.733 45.806 45.100 -0.045 0.000 0.771 106 G HN 0.373 8.663 8.290 -0.000 0.000 0.545 107 Y N 1.908 122.105 120.300 -0.171 0.000 2.184 107 Y HA 0.130 4.677 4.550 -0.004 0.000 0.290 107 Y C 2.916 178.745 175.900 -0.119 0.000 1.129 107 Y CA 1.204 59.230 58.100 -0.125 0.000 1.144 107 Y CB -0.417 37.982 38.460 -0.103 0.000 0.995 107 Y HN 0.242 8.522 8.280 -0.000 0.000 0.513 108 A N -0.029 122.677 122.820 -0.189 0.000 1.917 108 A HA -0.295 4.022 4.320 -0.004 0.000 0.219 108 A C 1.928 179.291 177.584 -0.368 0.000 1.182 108 A CA 2.253 54.150 52.037 -0.233 0.000 0.633 108 A CB -1.237 17.715 19.000 -0.080 0.000 0.819 108 A HN 0.641 8.791 8.150 -0.000 0.000 0.448 109 D N -0.318 119.920 120.400 -0.270 0.000 2.117 109 D HA -0.162 4.476 4.640 -0.004 0.000 0.197 109 D C 2.266 178.306 176.300 -0.433 0.000 0.987 109 D CA 2.000 55.855 54.000 -0.242 0.000 0.829 109 D CB -0.008 40.764 40.800 -0.047 0.000 0.961 109 D HN 0.527 8.897 8.370 -0.000 0.000 0.460 110 S N -0.569 114.867 115.700 -0.439 0.000 2.453 110 S HA -0.111 4.357 4.470 -0.004 0.000 0.231 110 S C 1.863 176.086 174.600 -0.629 0.000 1.005 110 S CA 0.975 58.898 58.200 -0.462 0.000 0.949 110 S CB -0.235 62.781 63.200 -0.306 0.000 0.774 110 S HN 0.260 8.570 8.310 -0.000 0.000 0.510 111 V N -2.435 117.065 119.914 -0.690 0.000 3.542 111 V HA 0.446 4.564 4.120 -0.004 0.000 0.296 111 V C 0.357 176.215 176.094 -0.394 0.000 1.364 111 V CA 0.044 62.052 62.300 -0.487 0.000 1.118 111 V CB -2.039 29.535 31.823 -0.415 0.000 0.972 111 V HN 0.584 8.774 8.190 -0.000 0.000 0.430 112 H N -0.845 117.902 119.070 -0.537 0.000 2.992 112 H HA -0.153 4.401 4.556 -0.004 0.000 0.266 112 H C 0.351 175.158 175.328 -0.869 0.000 1.200 112 H CA 1.041 56.532 56.048 -0.929 0.000 1.135 112 H CB -1.755 27.777 29.762 -0.383 0.000 1.282 112 H HN 0.626 8.906 8.280 -0.000 0.000 0.351 113 D N 0.211 120.298 120.400 -0.522 0.000 2.558 113 D HA 0.059 4.697 4.640 -0.004 0.000 0.221 113 D C 0.529 176.700 176.300 -0.215 0.000 1.143 113 D CA -0.112 53.738 54.000 -0.250 0.000 1.010 113 D CB -0.263 40.474 40.800 -0.104 0.000 1.068 113 D HN 0.363 8.733 8.370 -0.000 0.000 0.511 114 Y N 1.008 121.333 120.300 0.042 0.000 2.373 114 Y HA -0.082 4.466 4.550 -0.004 0.000 0.293 114 Y C 2.267 178.182 175.900 0.024 0.000 1.129 114 Y CA 0.427 58.542 58.100 0.025 0.000 1.226 114 Y CB -0.386 38.094 38.460 0.033 0.000 1.000 114 Y HN 0.318 8.598 8.280 -0.000 0.000 0.549 115 V N -1.523 118.488 119.914 0.161 0.000 2.488 115 V HA -0.161 3.957 4.120 -0.004 0.000 0.246 115 V C 1.993 178.133 176.094 0.076 0.000 1.046 115 V CA 2.167 64.530 62.300 0.105 0.000 1.053 115 V CB -0.540 31.333 31.823 0.083 0.000 0.679 115 V HN 0.326 8.516 8.190 -0.000 0.000 0.458 116 S N 0.477 116.227 115.700 0.082 0.000 2.370 116 S HA -0.236 4.232 4.470 -0.004 0.000 0.226 116 S C 1.999 176.634 174.600 0.058 0.000 1.033 116 S CA 2.152 60.400 58.200 0.080 0.000 1.011 116 S CB -0.579 62.679 63.200 0.098 0.000 0.852 116 S HN 0.756 9.066 8.310 -0.000 0.000 0.457 117 R N 1.328 121.857 120.500 0.049 0.000 2.083 117 R HA -0.187 4.151 4.340 -0.004 0.000 0.237 117 R C 1.992 178.316 176.300 0.040 0.000 1.137 117 R CA 2.090 58.216 56.100 0.043 0.000 0.951 117 R CB -0.550 29.790 30.300 0.067 0.000 0.851 117 R HN 0.367 8.637 8.270 -0.000 0.000 0.434 118 D N -0.158 120.274 120.400 0.053 0.000 2.104 118 D HA -0.241 4.397 4.640 -0.004 0.000 0.194 118 D C 2.072 178.368 176.300 -0.005 0.000 0.994 118 D CA 1.809 55.826 54.000 0.028 0.000 0.830 118 D CB -0.068 40.754 40.800 0.036 0.000 0.959 118 D HN 0.311 8.681 8.370 -0.000 0.000 0.452 119 M N -0.506 119.087 119.600 -0.013 0.000 2.080 119 M HA -0.209 4.269 4.480 -0.004 0.000 0.260 119 M C 1.985 178.231 176.300 -0.089 0.000 1.068 119 M CA 1.484 56.748 55.300 -0.060 0.000 1.109 119 M CB -0.130 32.430 32.600 -0.067 0.000 1.342 119 M HN 0.134 8.424 8.290 -0.000 0.000 0.405 120 M N -0.075 119.501 119.600 -0.039 0.000 2.229 120 M HA -0.161 4.316 4.480 -0.004 0.000 0.264 120 M C 1.980 178.255 176.300 -0.041 0.000 1.063 120 M CA 1.390 56.677 55.300 -0.021 0.000 1.114 120 M CB -0.416 32.214 32.600 0.049 0.000 1.387 120 M HN 0.359 8.649 8.290 -0.000 0.000 0.420 121 I N -0.059 120.494 120.570 -0.030 0.000 2.315 121 I HA -0.250 3.918 4.170 -0.004 0.000 0.248 121 I C 2.173 178.262 176.117 -0.048 0.000 1.117 121 I CA 1.272 62.554 61.300 -0.029 0.000 1.404 121 I CB -0.364 37.629 38.000 -0.012 0.000 1.071 121 I HN 0.315 8.525 8.210 -0.000 0.000 0.419 122 E N 0.946 121.111 120.200 -0.060 0.000 2.077 122 E HA -0.214 4.134 4.350 -0.004 0.000 0.193 122 E C 2.303 178.834 176.600 -0.115 0.000 0.989 122 E CA 1.343 57.703 56.400 -0.067 0.000 0.800 122 E CB -0.091 29.573 29.700 -0.060 0.000 0.746 122 E HN 0.484 8.844 8.360 -0.000 0.000 0.452 123 I N 0.725 121.173 120.570 -0.204 0.000 2.226 123 I HA -0.253 3.915 4.170 -0.004 0.000 0.245 123 I C 2.454 178.411 176.117 -0.268 0.000 1.100 123 I CA 0.507 61.557 61.300 -0.417 0.000 1.374 123 I CB -0.126 37.542 38.000 -0.554 0.000 1.057 123 I HN 0.136 8.346 8.210 -0.000 0.000 0.413 124 L N 1.024 122.168 121.223 -0.132 0.000 2.083 124 L HA -0.193 4.145 4.340 -0.004 0.000 0.209 124 L C 2.601 179.441 176.870 -0.051 0.000 1.083 124 L CA 1.735 56.537 54.840 -0.063 0.000 0.752 124 L CB -0.695 41.347 42.059 -0.028 0.000 0.899 124 L HN 0.095 8.325 8.230 -0.000 0.000 0.433 125 R N -0.584 119.885 120.500 -0.052 0.000 2.091 125 R HA -0.189 4.149 4.340 -0.004 0.000 0.238 125 R C 1.862 178.135 176.300 -0.047 0.000 1.136 125 R CA 1.954 58.034 56.100 -0.032 0.000 0.959 125 R CB -0.301 29.985 30.300 -0.024 0.000 0.856 125 R HN 0.422 8.692 8.270 -0.000 0.000 0.437 126 D N 0.333 120.687 120.400 -0.077 0.000 2.117 126 D HA -0.152 4.485 4.640 -0.004 0.000 0.197 126 D C 1.857 177.960 176.300 -0.327 0.000 0.987 126 D CA 1.067 54.986 54.000 -0.136 0.000 0.829 126 D CB -0.163 40.644 40.800 0.012 0.000 0.961 126 D HN 0.272 8.642 8.370 -0.000 0.000 0.460 127 E N 0.942 121.030 120.200 -0.187 0.000 2.077 127 E HA -0.144 4.204 4.350 -0.004 0.000 0.193 127 E C 1.983 178.599 176.600 0.027 0.000 0.989 127 E CA 0.626 56.979 56.400 -0.078 0.000 0.800 127 E CB -0.269 29.457 29.700 0.043 0.000 0.746 127 E HN 0.528 8.888 8.360 -0.000 0.000 0.452 128 E N 0.138 120.350 120.200 0.019 0.000 2.150 128 E HA -0.094 4.254 4.350 -0.004 0.000 0.193 128 E C 2.097 178.753 176.600 0.094 0.000 0.985 128 E CA 0.805 57.243 56.400 0.063 0.000 0.814 128 E CB -0.171 29.553 29.700 0.041 0.000 0.752 128 E HN 0.295 8.655 8.360 -0.000 0.000 0.466 129 G N 0.452 109.289 108.800 0.063 0.000 2.402 129 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.216 129 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.216 129 G C 1.113 176.180 174.900 0.278 0.000 1.162 129 G CA 0.825 46.002 45.100 0.128 0.000 0.777 129 G HN 0.352 8.642 8.290 -0.000 0.000 0.539 130 H N 0.071 119.259 119.070 0.196 0.000 2.321 130 H HA -0.000 4.554 4.556 -0.004 0.000 0.300 130 H C 2.667 178.184 175.328 0.315 0.000 1.087 130 H CA 0.821 57.026 56.048 0.262 0.000 1.319 130 H CB 0.027 29.944 29.762 0.257 0.000 1.379 130 H HN 0.289 8.569 8.280 -0.000 0.000 0.501 131 I N 0.724 121.510 120.570 0.360 0.000 2.151 131 I HA -0.296 3.872 4.170 -0.004 0.000 0.243 131 I C 2.414 178.659 176.117 0.213 0.000 1.080 131 I CA 1.472 62.923 61.300 0.252 0.000 1.339 131 I CB -0.193 37.910 38.000 0.172 0.000 1.039 131 I HN 0.275 8.485 8.210 -0.000 0.000 0.409 132 D N -0.050 120.473 120.400 0.204 0.000 2.104 132 D HA -0.274 4.364 4.640 -0.004 0.000 0.194 132 D C 1.918 178.329 176.300 0.185 0.000 0.994 132 D CA 1.347 55.445 54.000 0.164 0.000 0.830 132 D CB -0.236 40.656 40.800 0.154 0.000 0.959 132 D HN 0.409 8.779 8.370 -0.000 0.000 0.452 133 W N 0.374 121.744 121.300 0.115 0.000 2.355 133 W HA -0.154 4.505 4.660 -0.002 0.000 0.309 133 W C 1.973 178.558 176.519 0.109 0.000 1.206 133 W CA 0.873 58.282 57.345 0.106 0.000 1.284 133 W CB -0.461 29.067 29.460 0.114 0.000 1.145 133 W HN -0.015 8.165 8.180 -0.000 0.000 0.502 134 L N 1.005 122.310 121.223 0.136 0.000 1.989 134 L HA -0.215 4.122 4.340 -0.004 0.000 0.211 134 L C 2.309 179.092 176.870 -0.145 0.000 1.071 134 L CA 2.143 56.951 54.840 -0.053 0.000 0.749 134 L CB -1.789 40.385 42.059 0.192 0.000 0.890 134 L HN 0.165 8.395 8.230 -0.000 0.000 0.431 135 E N -1.145 119.029 120.200 -0.043 0.000 2.085 135 E HA -0.215 4.133 4.350 -0.004 0.000 0.194 135 E C 1.971 178.503 176.600 -0.114 0.000 0.994 135 E CA 1.862 58.230 56.400 -0.055 0.000 0.801 135 E CB -0.139 29.561 29.700 -0.001 0.000 0.743 135 E HN 0.497 8.857 8.360 -0.000 0.000 0.453 136 T N 1.243 115.713 114.554 -0.140 0.000 2.708 136 T HA -0.138 4.209 4.350 -0.004 0.000 0.266 136 T C 1.628 176.191 174.700 -0.228 0.000 1.037 136 T CA 1.049 63.057 62.100 -0.152 0.000 1.146 136 T CB -0.135 68.664 68.868 -0.115 0.000 0.865 136 T HN 0.096 8.336 8.240 -0.000 0.000 0.435 137 E N 1.192 121.146 120.200 -0.410 0.000 2.058 137 E HA -0.042 4.305 4.350 -0.004 0.000 0.194 137 E C 2.355 178.724 176.600 -0.384 0.000 0.997 137 E CA 0.821 56.977 56.400 -0.405 0.000 0.801 137 E CB -0.591 28.697 29.700 -0.686 0.000 0.746 137 E HN 0.453 8.813 8.360 -0.000 0.000 0.450 138 L N 1.165 122.195 121.223 -0.321 0.000 2.042 138 L HA -0.220 4.118 4.340 -0.004 0.000 0.210 138 L C 2.089 178.825 176.870 -0.225 0.000 1.076 138 L CA 1.247 55.927 54.840 -0.266 0.000 0.749 138 L CB -0.361 41.599 42.059 -0.164 0.000 0.893 138 L HN 0.008 8.238 8.230 -0.000 0.000 0.432 139 D N -0.081 120.219 120.400 -0.168 0.000 2.144 139 D HA -0.134 4.503 4.640 -0.004 0.000 0.200 139 D C 2.397 178.626 176.300 -0.119 0.000 0.978 139 D CA 1.030 54.959 54.000 -0.119 0.000 0.833 139 D CB -0.123 40.629 40.800 -0.080 0.000 0.961 139 D HN 0.249 8.619 8.370 -0.000 0.000 0.470 140 L N 0.454 121.599 121.223 -0.130 0.000 2.083 140 L HA -0.138 4.200 4.340 -0.004 0.000 0.209 140 L C 2.441 179.241 176.870 -0.117 0.000 1.083 140 L CA 0.649 55.449 54.840 -0.065 0.000 0.752 140 L CB -0.298 41.789 42.059 0.047 0.000 0.899 140 L HN 0.049 8.279 8.230 -0.000 0.000 0.433 141 I N -0.690 119.656 120.570 -0.373 0.000 2.208 141 I HA -0.308 3.859 4.170 -0.004 0.000 0.245 141 I C 2.664 178.677 176.117 -0.175 0.000 1.097 141 I CA 1.186 62.234 61.300 -0.419 0.000 1.363 141 I CB -0.345 37.304 38.000 -0.586 0.000 1.051 141 I HN 0.379 8.589 8.210 -0.000 0.000 0.413 142 Q N 0.789 120.502 119.800 -0.145 0.000 2.123 142 Q HA -0.136 4.202 4.340 -0.004 0.000 0.199 142 Q C 2.163 178.130 176.000 -0.054 0.000 0.966 142 Q CA 1.347 57.098 55.803 -0.087 0.000 0.845 142 Q CB -0.197 28.494 28.738 -0.078 0.000 0.907 142 Q HN 0.521 8.791 8.270 -0.000 0.000 0.439 143 K N 0.552 120.924 120.400 -0.048 0.000 2.062 143 K HA 0.002 4.320 4.320 -0.004 0.000 0.205 143 K C 2.099 178.695 176.600 -0.007 0.000 1.051 143 K CA 1.378 57.651 56.287 -0.023 0.000 0.941 143 K CB -0.024 32.465 32.500 -0.019 0.000 0.719 143 K HN 0.248 8.498 8.250 -0.000 0.000 0.440 144 M N -1.434 118.170 119.600 0.008 0.000 2.441 144 M HA 0.269 4.747 4.480 -0.004 0.000 0.244 144 M C 0.310 176.626 176.300 0.027 0.000 1.122 144 M CA 0.448 55.764 55.300 0.026 0.000 1.041 144 M CB 0.756 33.388 32.600 0.055 0.000 1.438 144 M HN 0.059 8.349 8.290 -0.000 0.000 0.484 145 G N 1.886 110.693 108.800 0.011 0.000 2.733 145 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.686 145 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.686 145 G C -0.366 174.556 174.900 0.036 0.000 1.373 145 G CA -0.254 44.850 45.100 0.006 0.000 0.838 145 G HN 0.384 8.674 8.290 -0.000 0.000 0.588 146 L N 0.495 121.729 121.223 0.018 0.000 2.056 146 L HA 0.032 4.370 4.340 -0.004 0.000 0.207 146 L C 2.843 179.762 176.870 0.082 0.000 1.078 146 L CA 2.961 57.830 54.840 0.047 0.000 0.749 146 L CB -0.743 41.317 42.059 0.001 0.000 0.901 146 L HN 0.789 9.019 8.230 -0.000 0.000 0.433 147 Q N -0.374 119.448 119.800 0.037 0.000 2.030 147 Q HA -0.251 4.086 4.340 -0.004 0.000 0.204 147 Q C 2.106 178.123 176.000 0.028 0.000 0.986 147 Q CA 2.242 58.059 55.803 0.023 0.000 0.843 147 Q CB -0.432 28.309 28.738 0.005 0.000 0.904 147 Q HN 0.693 8.963 8.270 -0.000 0.000 0.420 148 N N -0.439 118.283 118.700 0.037 0.000 2.120 148 N HA -0.200 4.537 4.740 -0.004 0.000 0.188 148 N C 1.745 177.278 175.510 0.038 0.000 1.024 148 N CA 0.873 53.941 53.050 0.030 0.000 0.852 148 N CB -0.159 38.348 38.487 0.033 0.000 1.003 148 N HN 0.209 8.589 8.380 -0.000 0.000 0.424 149 Y N 1.559 121.839 120.300 -0.034 0.000 2.128 149 Y HA -0.199 4.348 4.550 -0.005 0.000 0.284 149 Y C 2.002 177.879 175.900 -0.039 0.000 1.154 149 Y CA 1.237 59.312 58.100 -0.042 0.000 1.149 149 Y CB -0.291 38.137 38.460 -0.053 0.000 0.976 149 Y HN -0.004 8.276 8.280 -0.000 0.000 0.505 150 L N 0.792 122.022 121.223 0.011 0.000 2.046 150 L HA -0.249 4.089 4.340 -0.004 0.000 0.208 150 L C 2.616 179.427 176.870 -0.099 0.000 1.077 150 L CA 2.033 56.841 54.840 -0.053 0.000 0.747 150 L CB -1.583 40.488 42.059 0.020 0.000 0.896 150 L HN 0.418 8.648 8.230 -0.000 0.000 0.432 151 Q N -0.608 119.152 119.800 -0.068 0.000 2.135 151 Q HA -0.200 4.138 4.340 -0.004 0.000 0.204 151 Q C 1.923 177.866 176.000 -0.095 0.000 0.981 151 Q CA 1.777 57.544 55.803 -0.061 0.000 0.856 151 Q CB -0.000 28.716 28.738 -0.037 0.000 0.902 151 Q HN 0.498 8.768 8.270 -0.000 0.000 0.425 152 A N 0.042 122.771 122.820 -0.151 0.000 2.209 152 A HA -0.091 4.226 4.320 -0.004 0.000 0.212 152 A C 1.547 179.008 177.584 -0.204 0.000 1.158 152 A CA 0.670 52.604 52.037 -0.172 0.000 0.742 152 A CB 0.029 18.908 19.000 -0.200 0.000 0.790 152 A HN 0.366 8.516 8.150 -0.000 0.000 0.472 153 Q N -0.538 119.124 119.800 -0.230 0.000 2.356 153 Q HA 0.139 4.477 4.340 -0.004 0.000 0.205 153 Q C 1.776 177.722 176.000 -0.090 0.000 0.901 153 Q CA 0.680 56.366 55.803 -0.194 0.000 0.938 153 Q CB -0.298 28.291 28.738 -0.247 0.000 1.081 153 Q HN 0.957 9.227 8.270 -0.000 0.000 0.517 154 I N -1.047 119.484 120.570 -0.065 0.000 2.761 154 I HA 0.028 4.195 4.170 -0.004 0.000 0.261 154 I C 0.409 176.514 176.117 -0.021 0.000 1.198 154 I CA 0.204 61.489 61.300 -0.025 0.000 1.482 154 I CB 0.065 38.057 38.000 -0.012 0.000 1.100 154 I HN -0.064 8.146 8.210 -0.000 0.000 0.445 155 R N 2.773 123.254 120.500 -0.033 0.000 2.494 155 R HA 0.434 4.772 4.340 -0.004 0.000 0.305 155 R C -0.605 175.676 176.300 -0.032 0.000 0.959 155 R CA -0.664 55.420 56.100 -0.027 0.000 0.864 155 R CB 1.216 31.501 30.300 -0.024 0.000 1.159 155 R HN 0.253 8.523 8.270 -0.000 0.000 0.446 156 E N 2.366 122.549 120.200 -0.028 0.000 2.415 156 E HA -0.039 4.309 4.350 -0.004 0.000 0.262 156 E C -0.830 175.752 176.600 -0.030 0.000 1.038 156 E CA -0.292 56.089 56.400 -0.031 0.000 0.921 156 E CB 0.890 30.570 29.700 -0.034 0.000 0.950 156 E HN 0.640 9.000 8.360 -0.000 0.000 0.438 157 E N 1.475 121.657 120.200 -0.031 0.000 2.283 157 E HA 0.228 4.575 4.350 -0.004 0.000 0.278 157 E C 0.196 176.779 176.600 -0.029 0.000 1.027 157 E CA -0.412 55.972 56.400 -0.026 0.000 0.843 157 E CB 0.932 30.621 29.700 -0.019 0.000 1.062 157 E HN 0.613 8.973 8.360 -0.000 0.000 0.401 158 G N 0.000 108.786 108.800 -0.024 0.000 5.446 158 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 158 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 158 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 158 G HN 0.000 8.290 8.290 -0.000 0.000 0.925