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 2rm6_1_A DATA FIRST_RESID 10 DATA SEQUENCE GMGSSIFDFE VLDADHKPYN LVQHKGSPLL IYNVASKCGY TKGGYETATT DATA SEQUENCE LYNKYKSQGF TVLAFPSNQF GGQEPGNEEE IKEFVCTKFK AEFPIMAKIN DATA SEQUENCE VNGENAHPLY EYMKKTKPGI LATKAIKWNF TSFLIDRDGV PVERFSPGAS DATA SEQUENCE VKDIEEKLIP LLGSARL 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.990 3.960 0.049 0.000 0.244 10 G C 0.000 174.932 174.900 0.054 0.000 0.946 10 G CA 0.000 45.126 45.100 0.043 0.000 0.502 11 M N 2.104 121.755 119.600 0.086 0.000 2.404 11 M HA 0.330 4.835 4.480 0.042 0.000 0.338 11 M C -0.323 176.075 176.300 0.162 0.000 1.150 11 M CA -1.134 54.224 55.300 0.097 0.000 1.016 11 M CB 1.007 33.687 32.600 0.134 0.000 1.672 11 M HN 0.139 8.487 8.290 0.097 0.000 0.448 12 G N 2.006 110.818 108.800 0.020 0.000 3.439 12 G HA2 -0.287 3.518 3.960 -0.455 0.000 0.684 12 G HA3 -0.287 3.804 3.960 0.218 0.000 0.684 12 G C -0.252 174.679 174.900 0.052 0.000 1.005 12 G CA -0.297 44.759 45.100 -0.073 0.000 0.837 12 G HN 0.496 8.742 8.290 -0.073 0.000 0.470 13 S N 2.717 118.342 115.700 -0.125 0.000 2.475 13 S HA 0.137 4.653 4.470 0.077 0.000 0.224 13 S C -0.299 174.296 174.600 -0.008 0.000 1.042 13 S CA 1.233 59.427 58.200 -0.010 0.000 0.935 13 S CB 1.498 64.680 63.200 -0.031 0.000 0.801 13 S HN 0.449 8.972 8.310 -0.266 -0.372 0.509 14 S N -0.939 114.605 115.700 -0.259 0.000 2.656 14 S HA 0.394 4.880 4.470 -0.064 -0.055 0.273 14 S C 0.331 174.470 174.600 -0.768 0.000 1.168 14 S CA -0.713 57.312 58.200 -0.290 0.000 0.817 14 S CB 2.741 65.889 63.200 -0.087 0.000 1.146 14 S HN -0.244 8.153 8.310 -0.419 -0.339 0.475 15 I N -1.832 118.352 120.570 -0.643 0.000 2.700 15 I HA -0.177 3.636 4.170 -0.596 0.000 0.261 15 I C 0.723 176.619 176.117 -0.369 0.000 1.219 15 I CA 3.296 64.275 61.300 -0.534 0.000 1.463 15 I CB -0.065 37.704 38.000 -0.385 0.000 1.092 15 I HN 1.061 8.857 8.210 -0.481 0.126 0.452 16 F N -4.595 115.244 119.950 -0.184 0.000 2.771 16 F HA -0.116 4.376 4.527 -0.058 0.000 0.299 16 F C 0.451 176.110 175.800 -0.235 0.000 1.177 16 F CA -0.061 57.859 58.000 -0.135 0.000 1.450 16 F CB -1.388 37.554 39.000 -0.098 0.000 1.114 16 F HN -0.212 7.697 8.300 -0.544 0.064 0.587 17 D N -1.905 118.291 120.400 -0.340 0.000 2.355 17 D HA -0.055 4.373 4.640 -0.352 0.000 0.218 17 D C -0.162 175.697 176.300 -0.735 0.000 1.004 17 D CA 2.584 56.216 54.000 -0.614 0.000 0.880 17 D CB 0.893 41.109 40.800 -0.974 0.000 0.911 17 D HN -0.550 7.431 8.370 -0.480 0.101 0.528 18 F N -1.064 118.871 119.950 -0.025 0.000 2.460 18 F HA 0.143 4.701 4.527 0.052 0.000 0.341 18 F C -1.027 174.867 175.800 0.156 0.000 1.130 18 F CA -1.831 56.207 58.000 0.064 0.000 0.962 18 F CB 1.239 40.288 39.000 0.082 0.000 1.171 18 F HN -0.562 7.466 8.300 -0.136 0.190 0.436 19 E N 4.533 124.937 120.200 0.340 0.000 2.568 19 E HA -0.207 4.274 4.350 0.218 0.000 0.262 19 E C -1.478 175.347 176.600 0.376 0.000 0.961 19 E CA 0.883 57.459 56.400 0.294 0.000 0.945 19 E CB 0.323 30.171 29.700 0.246 0.000 0.924 19 E HN 0.372 8.913 8.360 0.300 0.000 0.467 20 V N 3.663 123.772 119.914 0.326 0.000 2.994 20 V HA 0.174 4.492 4.120 0.329 0.000 0.318 20 V C -1.016 175.306 176.094 0.381 0.000 1.085 20 V CA -1.650 60.889 62.300 0.397 0.000 0.998 20 V CB 2.807 34.970 31.823 0.566 0.000 1.063 20 V HN -0.305 8.044 8.190 0.265 0.000 0.447 21 L N 0.605 122.039 121.223 0.352 0.000 2.406 21 L HA 0.390 5.137 4.340 0.273 -0.244 0.272 21 L C -0.986 175.912 176.870 0.046 0.000 0.980 21 L CA -1.421 53.575 54.840 0.259 0.000 0.831 21 L CB 2.238 44.516 42.059 0.364 0.000 1.253 21 L HN 0.040 8.496 8.230 0.377 0.000 0.406 22 D N 3.710 124.124 120.400 0.024 0.000 2.349 22 D HA 0.003 4.377 4.640 -0.442 0.000 0.239 22 D C 1.010 177.181 176.300 -0.214 0.000 1.315 22 D CA 0.250 54.132 54.000 -0.198 0.000 0.937 22 D CB 2.618 43.367 40.800 -0.086 0.000 1.133 22 D HN 0.734 9.099 8.370 0.149 0.094 0.489 23 A N -1.347 121.330 122.820 -0.238 0.000 2.272 23 A HA -0.269 3.987 4.320 -0.301 -0.116 0.213 23 A C -0.608 176.852 177.584 -0.206 0.000 1.183 23 A CA 2.405 54.302 52.037 -0.233 0.000 0.719 23 A CB -0.286 18.614 19.000 -0.167 0.000 0.771 23 A HN 0.571 8.583 8.150 -0.229 0.000 0.484 24 D N -3.914 116.400 120.400 -0.143 0.000 2.479 24 D HA 0.092 4.657 4.640 -0.126 0.000 0.218 24 D C -0.221 176.087 176.300 0.013 0.000 1.177 24 D CA -0.265 53.684 54.000 -0.085 0.000 0.830 24 D CB 0.301 41.087 40.800 -0.024 0.000 1.014 24 D HN -0.310 7.915 8.370 -0.109 0.079 0.503 25 H N -4.922 114.154 119.070 0.009 0.000 3.022 25 H HA -0.486 4.102 4.556 0.053 0.000 0.258 25 H C -1.246 174.118 175.328 0.059 0.000 1.212 25 H CA 1.196 57.270 56.048 0.043 0.000 1.126 25 H CB -2.006 27.784 29.762 0.048 0.000 1.267 25 H HN 0.574 8.655 8.280 -0.121 0.127 0.345 26 K N -0.341 120.148 120.400 0.149 0.000 2.258 26 K HA 0.285 4.677 4.320 0.121 0.000 0.284 26 K C -2.108 174.587 176.600 0.158 0.000 1.051 26 K CA -2.643 53.719 56.287 0.126 0.000 0.923 26 K CB 0.063 32.616 32.500 0.088 0.000 1.046 26 K HN -0.458 7.786 8.250 0.095 0.064 0.474 27 P HA -0.099 4.655 4.420 0.215 -0.206 0.257 27 P C -1.350 176.076 177.300 0.209 0.000 1.189 27 P CA 0.355 63.563 63.100 0.179 0.000 0.780 27 P CB 0.014 31.792 31.700 0.129 0.000 0.772 28 Y N 6.695 127.055 120.300 0.100 0.000 2.309 28 Y HA -0.105 4.483 4.550 0.064 0.000 0.327 28 Y C -0.531 175.430 175.900 0.102 0.000 1.172 28 Y CA -1.082 57.071 58.100 0.088 0.000 1.280 28 Y CB 2.157 40.669 38.460 0.087 0.000 1.234 28 Y HN 0.447 8.885 8.280 0.355 0.055 0.512 29 N N 7.443 125.843 118.700 -0.500 0.000 2.671 29 N HA -0.123 4.462 4.740 -0.258 0.000 0.274 29 N C 0.118 175.161 175.510 -0.779 0.000 1.188 29 N CA -0.126 52.625 53.050 -0.498 0.000 1.065 29 N CB -0.276 38.015 38.487 -0.325 0.000 1.415 29 N HN 0.322 8.507 8.380 -0.325 0.000 0.511 30 L N 5.582 126.566 121.223 -0.398 0.000 2.017 30 L HA -0.208 4.097 4.340 -0.059 0.000 0.208 30 L C 0.605 177.523 176.870 0.080 0.000 1.073 30 L CA 2.580 57.404 54.840 -0.026 0.000 0.745 30 L CB 0.359 42.590 42.059 0.286 0.000 0.894 30 L HN -0.255 7.826 8.230 -0.202 0.027 0.432 31 V N -6.618 113.210 119.914 -0.144 0.000 3.383 31 V HA -0.343 2.910 4.120 -1.445 0.000 0.272 31 V C 1.163 176.949 176.094 -0.514 0.000 1.181 31 V CA 1.734 63.656 62.300 -0.630 0.000 1.171 31 V CB -2.124 29.359 31.823 -0.567 0.000 0.800 31 V HN -0.066 8.046 8.190 -0.130 0.000 0.515 32 Q N -2.170 117.372 119.800 -0.430 0.000 2.488 32 Q HA -0.230 3.930 4.340 -0.300 0.000 0.211 32 Q C 0.203 175.956 176.000 -0.413 0.000 0.967 32 Q CA 1.735 57.284 55.803 -0.423 0.000 0.926 32 Q CB -0.267 28.207 28.738 -0.440 0.000 0.992 32 Q HN -0.736 7.185 8.270 -0.439 0.086 0.506 33 H N -2.844 116.261 119.070 0.058 0.000 2.507 33 H HA 0.344 5.017 4.556 0.194 0.000 0.294 33 H C -0.753 174.733 175.328 0.263 0.000 1.064 33 H CA -1.377 54.806 56.048 0.225 0.000 1.138 33 H CB -0.458 29.511 29.762 0.345 0.000 1.515 33 H HN -0.542 7.546 8.280 -0.200 0.073 0.547 34 K N 0.740 121.116 120.400 -0.041 0.000 2.310 34 K HA -0.130 4.422 4.320 0.120 -0.160 0.290 34 K C 0.315 176.936 176.600 0.036 0.000 1.077 34 K CA 0.552 56.774 56.287 -0.109 0.000 0.922 34 K CB -0.445 31.784 32.500 -0.452 0.000 1.057 34 K HN -0.759 7.171 8.250 -0.221 0.187 0.479 35 G N 5.155 114.036 108.800 0.135 0.000 2.699 35 G HA2 -0.222 3.791 3.960 0.089 0.000 0.198 35 G HA3 -0.222 3.786 3.960 0.080 0.000 0.198 35 G C -1.993 172.994 174.900 0.145 0.000 1.033 35 G CA 0.028 45.193 45.100 0.109 0.000 0.728 35 G HN 1.012 9.311 8.290 0.215 0.120 0.484 36 S N 0.912 116.737 115.700 0.208 0.000 2.557 36 S HA 0.499 5.066 4.470 0.161 0.000 0.291 36 S C -1.777 173.005 174.600 0.302 0.000 1.116 36 S CA -3.304 55.030 58.200 0.223 0.000 0.992 36 S CB 1.933 65.281 63.200 0.245 0.000 1.028 36 S HN -0.431 8.024 8.310 0.242 0.000 0.484 37 P HA -0.135 4.606 4.420 0.244 -0.174 0.268 37 P C -1.682 175.940 177.300 0.537 0.000 1.189 37 P CA 0.394 63.656 63.100 0.269 0.000 0.771 37 P CB 0.202 31.958 31.700 0.093 0.000 0.822 38 L N -5.643 115.864 121.223 0.473 0.000 2.422 38 L HA 0.619 5.394 4.340 0.450 -0.164 0.264 38 L C -1.634 175.478 176.870 0.403 0.000 0.984 38 L CA -1.508 53.557 54.840 0.375 0.000 0.819 38 L CB 4.096 46.164 42.059 0.015 0.000 1.330 38 L HN 0.151 8.459 8.230 0.325 0.116 0.410 39 L N 1.589 123.040 121.223 0.379 0.000 2.276 39 L HA 0.674 5.454 4.340 0.353 -0.229 0.286 39 L C -0.510 176.552 176.870 0.320 0.000 1.024 39 L CA -1.512 53.579 54.840 0.418 0.000 0.826 39 L CB 1.091 43.585 42.059 0.724 0.000 1.211 39 L HN 0.968 9.029 8.230 -0.110 0.103 0.422 40 I N 4.064 124.778 120.570 0.240 0.000 2.325 40 I HA 0.092 4.568 4.170 0.275 -0.141 0.291 40 I C -0.892 175.480 176.117 0.426 0.000 1.019 40 I CA -0.587 60.870 61.300 0.262 0.000 1.302 40 I CB 0.161 38.147 38.000 -0.024 0.000 1.401 40 I HN -0.097 8.222 8.210 0.181 0.000 0.485 41 Y N 6.789 127.154 120.300 0.108 0.000 2.335 41 Y HA 0.348 5.194 4.550 0.176 -0.190 0.338 41 Y C -0.708 175.244 175.900 0.086 0.000 0.977 41 Y CA -3.656 54.475 58.100 0.052 0.000 1.114 41 Y CB 1.539 39.836 38.460 -0.272 0.000 1.182 41 Y HN 1.297 9.742 8.280 0.471 0.118 0.463 42 N N 3.078 121.957 118.700 0.300 0.000 2.508 42 N HA 0.049 4.926 4.740 -0.023 -0.151 0.253 42 N C -1.013 174.465 175.510 -0.054 0.000 1.145 42 N CA -0.158 52.924 53.050 0.054 0.000 0.973 42 N CB -0.545 37.958 38.487 0.027 0.000 1.305 42 N HN -0.047 8.564 8.380 0.386 0.000 0.506 43 V N -3.623 116.132 119.914 -0.264 0.000 2.472 43 V HA 0.340 4.386 4.120 -0.273 -0.090 0.290 43 V C -0.950 174.988 176.094 -0.260 0.000 1.037 43 V CA -2.785 59.216 62.300 -0.499 0.000 0.908 43 V CB 2.144 33.052 31.823 -1.525 0.000 0.985 43 V HN -0.003 7.911 8.190 -0.248 0.127 0.454 44 A N 6.938 129.726 122.820 -0.053 0.000 2.415 44 A HA 0.445 4.762 4.320 -0.005 0.000 0.309 44 A C 0.142 177.773 177.584 0.078 0.000 1.356 44 A CA -1.574 50.483 52.037 0.032 0.000 0.998 44 A CB -0.881 18.190 19.000 0.118 0.000 1.145 44 A HN 0.329 8.521 8.150 0.069 0.000 0.545 45 S N 5.486 121.223 115.700 0.062 0.000 2.433 45 S HA -0.395 4.274 4.470 0.333 0.000 0.270 45 S C 0.096 174.849 174.600 0.255 0.000 1.068 45 S CA 1.790 60.112 58.200 0.203 0.000 1.375 45 S CB 0.160 63.453 63.200 0.156 0.000 1.255 45 S HN -0.089 8.225 8.310 0.006 0.000 0.442 46 K N -1.874 118.637 120.400 0.185 0.000 1.550 46 K HA -0.383 4.031 4.320 0.157 0.000 0.655 46 K C -1.716 174.997 176.600 0.188 0.000 1.846 46 K CA 1.837 58.238 56.287 0.190 0.000 1.076 46 K CB -0.142 32.509 32.500 0.253 0.000 1.876 46 K HN 0.080 8.410 8.250 0.132 0.000 0.594 47 C N 0.004 119.398 119.300 0.157 0.000 2.599 47 C HA 0.145 4.696 4.460 0.152 0.000 0.354 47 C C 0.756 175.815 174.990 0.115 0.000 1.092 47 C CA -0.239 58.855 59.018 0.127 0.000 1.280 47 C CB 0.602 28.393 27.740 0.085 0.000 1.829 47 C HN 0.255 8.568 8.230 0.137 0.000 0.454 48 G N 6.367 115.253 108.800 0.143 0.000 2.347 48 G HA2 -0.392 3.630 3.960 0.102 0.000 0.247 48 G HA3 -0.392 3.616 3.960 0.079 0.000 0.247 48 G C -1.629 173.371 174.900 0.166 0.000 1.037 48 G CA 0.697 45.868 45.100 0.120 0.000 0.622 48 G HN 0.296 8.688 8.290 0.170 0.000 0.521 49 Y N 2.092 122.433 120.300 0.069 0.000 2.353 49 Y HA 0.398 4.979 4.550 0.051 0.000 0.340 49 Y C -1.376 174.602 175.900 0.131 0.000 0.972 49 Y CA -0.518 57.622 58.100 0.066 0.000 1.157 49 Y CB 0.696 39.164 38.460 0.014 0.000 1.157 49 Y HN -0.503 7.816 8.280 0.263 0.119 0.495 50 T N 6.795 121.092 114.554 -0.428 0.000 2.676 50 T HA 0.149 4.302 4.350 -0.328 0.000 0.269 50 T C -1.650 172.660 174.700 -0.649 0.000 0.952 50 T CA -1.887 59.970 62.100 -0.404 0.000 1.040 50 T CB 1.211 70.057 68.868 -0.036 0.000 1.352 50 T HN 0.109 8.146 8.240 -0.338 0.000 0.554 51 K N -0.208 119.945 120.400 -0.412 0.000 3.262 51 K HA 0.132 4.297 4.320 -0.258 0.000 0.166 51 K C -0.662 175.827 176.600 -0.185 0.000 1.091 51 K CA -0.229 55.895 56.287 -0.271 0.000 0.798 51 K CB 0.545 32.948 32.500 -0.162 0.000 0.953 51 K HN 0.387 8.384 8.250 -0.422 0.000 0.588 52 G N 3.282 111.986 108.800 -0.160 0.000 2.779 52 G HA2 -0.425 3.494 3.960 -0.069 0.000 0.230 52 G HA3 -0.425 3.493 3.960 -0.071 0.000 0.230 52 G C 0.673 175.496 174.900 -0.128 0.000 1.243 52 G CA 1.415 46.455 45.100 -0.101 0.000 0.769 52 G HN 0.049 8.244 8.290 -0.158 0.000 0.516 53 G N 1.477 110.129 108.800 -0.246 0.000 2.499 53 G HA2 -0.305 3.671 3.960 0.028 0.000 0.221 53 G HA3 -0.305 3.447 3.960 -0.346 0.000 0.221 53 G C 0.208 174.835 174.900 -0.455 0.000 1.109 53 G CA 1.793 46.731 45.100 -0.270 0.000 0.749 53 G HN 0.039 8.052 8.290 -0.250 0.127 0.568 54 Y N 3.188 123.019 120.300 -0.782 0.000 2.109 54 Y HA -0.360 4.203 4.550 0.020 0.000 0.285 54 Y C 1.871 177.851 175.900 0.134 0.000 1.131 54 Y CA 2.129 60.091 58.100 -0.231 0.000 1.121 54 Y CB -0.020 38.389 38.460 -0.085 0.000 0.987 54 Y HN -0.574 7.356 8.280 -0.513 0.042 0.495 55 E N -1.555 118.754 120.200 0.182 0.000 2.150 55 E HA -0.332 4.072 4.350 0.090 0.000 0.193 55 E C 2.345 179.045 176.600 0.166 0.000 0.985 55 E CA 2.820 59.285 56.400 0.108 0.000 0.814 55 E CB -1.570 28.137 29.700 0.012 0.000 0.752 55 E HN -0.334 8.080 8.360 0.091 0.000 0.466 56 T N 3.376 118.026 114.554 0.159 0.000 2.595 56 T HA -0.410 4.028 4.350 0.148 0.000 0.264 56 T C 1.714 176.583 174.700 0.282 0.000 1.058 56 T CA 5.061 67.273 62.100 0.186 0.000 1.166 56 T CB -0.314 68.649 68.868 0.158 0.000 0.863 56 T HN -0.148 8.141 8.240 0.108 0.016 0.415 57 A N 1.168 124.176 122.820 0.314 0.000 1.902 57 A HA -0.219 4.139 4.320 0.062 0.000 0.217 57 A C 2.191 180.099 177.584 0.540 0.000 1.181 57 A CA 3.161 55.275 52.037 0.128 0.000 0.623 57 A CB -0.682 18.052 19.000 -0.444 0.000 0.818 57 A HN 0.410 8.630 8.150 0.325 0.124 0.443 58 T N 1.187 116.226 114.554 0.808 0.000 2.652 58 T HA -0.496 4.347 4.350 0.821 0.000 0.267 58 T C 1.969 176.882 174.700 0.356 0.000 1.039 58 T CA 5.466 67.942 62.100 0.628 0.000 1.153 58 T CB -0.217 68.818 68.868 0.279 0.000 0.863 58 T HN 0.227 8.909 8.240 0.737 0.000 0.428 59 T N 3.690 118.396 114.554 0.253 0.000 2.857 59 T HA -0.249 4.153 4.350 0.086 0.000 0.266 59 T C 1.796 176.606 174.700 0.183 0.000 1.048 59 T CA 4.389 66.578 62.100 0.148 0.000 1.139 59 T CB -0.225 68.702 68.868 0.099 0.000 0.874 59 T HN -0.453 7.944 8.240 0.263 0.000 0.455 60 L N 1.594 123.011 121.223 0.323 0.000 2.005 60 L HA -0.420 4.201 4.340 0.469 0.000 0.207 60 L C 1.764 179.017 176.870 0.639 0.000 1.072 60 L CA 3.315 58.470 54.840 0.524 0.000 0.744 60 L CB -0.388 42.062 42.059 0.652 0.000 0.895 60 L HN 0.097 8.447 8.230 0.336 0.081 0.433 61 Y N -0.750 119.720 120.300 0.284 0.000 2.097 61 Y HA -0.518 3.955 4.550 -0.129 0.000 0.282 61 Y C 1.719 177.722 175.900 0.173 0.000 1.152 61 Y CA 1.951 60.119 58.100 0.113 0.000 1.136 61 Y CB -0.285 38.263 38.460 0.147 0.000 0.975 61 Y HN 0.333 8.914 8.280 0.502 0.000 0.498 62 N N -3.713 114.970 118.700 -0.029 0.000 2.396 62 N HA -0.256 4.225 4.740 -0.432 0.000 0.180 62 N C 1.823 177.251 175.510 -0.136 0.000 1.028 62 N CA 3.385 56.310 53.050 -0.208 0.000 0.893 62 N CB -0.041 38.364 38.487 -0.136 0.000 0.967 62 N HN -0.604 7.865 8.380 0.149 0.000 0.440 63 K N -1.648 118.668 120.400 -0.141 0.000 2.305 63 K HA -0.150 4.001 4.320 -0.281 0.000 0.199 63 K C 0.430 176.747 176.600 -0.472 0.000 1.047 63 K CA 1.899 57.945 56.287 -0.401 0.000 0.976 63 K CB 0.396 32.498 32.500 -0.665 0.000 0.765 63 K HN -0.406 7.689 8.250 -0.033 0.135 0.474 64 Y N -5.310 115.141 120.300 0.252 0.000 2.471 64 Y HA 0.113 4.784 4.550 0.202 0.000 0.249 64 Y C 0.644 176.765 175.900 0.369 0.000 1.116 64 Y CA -0.453 57.843 58.100 0.327 0.000 1.240 64 Y CB 1.573 40.280 38.460 0.411 0.000 1.251 64 Y HN -0.524 7.733 8.280 0.215 0.151 0.527 65 K N 0.980 121.587 120.400 0.344 0.000 2.209 65 K HA -0.207 4.581 4.320 0.435 -0.207 0.204 65 K C 1.355 178.070 176.600 0.192 0.000 1.048 65 K CA 2.981 59.422 56.287 0.256 0.000 0.940 65 K CB -0.725 31.724 32.500 -0.084 0.000 0.729 65 K HN 0.408 8.682 8.250 0.202 0.097 0.451 66 S N 0.104 115.883 115.700 0.132 0.000 2.380 66 S HA -0.292 4.219 4.470 0.070 0.000 0.229 66 S C 1.542 176.234 174.600 0.153 0.000 1.043 66 S CA 2.435 60.700 58.200 0.107 0.000 1.038 66 S CB -0.578 62.667 63.200 0.074 0.000 0.872 66 S HN 0.035 8.386 8.310 0.095 0.015 0.456 67 Q N -1.367 118.569 119.800 0.227 0.000 2.163 67 Q HA -0.060 4.374 4.340 0.158 0.000 0.198 67 Q C 1.026 177.160 176.000 0.224 0.000 0.954 67 Q CA 1.272 57.201 55.803 0.210 0.000 0.851 67 Q CB 1.092 29.964 28.738 0.224 0.000 0.928 67 Q HN -0.495 7.844 8.270 0.294 0.107 0.459 68 G N -5.672 103.314 108.800 0.310 0.000 3.272 68 G HA2 -0.113 4.033 3.960 0.309 0.000 0.219 68 G HA3 -0.113 4.024 3.960 0.294 0.000 0.219 68 G C -1.620 173.589 174.900 0.515 0.000 0.952 68 G CA -0.384 44.925 45.100 0.348 0.000 0.833 68 G HN -0.388 8.035 8.290 0.362 0.084 0.608 69 F N 3.815 123.967 119.950 0.336 0.000 2.563 69 F HA 0.712 5.739 4.527 0.255 -0.347 0.363 69 F C -1.139 174.914 175.800 0.421 0.000 1.123 69 F CA -0.606 57.592 58.000 0.329 0.000 1.307 69 F CB 1.271 40.476 39.000 0.342 0.000 1.115 69 F HN -0.247 8.339 8.300 0.579 0.062 0.592 70 T N 4.816 119.046 114.554 -0.539 0.000 2.906 70 T HA 0.227 4.418 4.350 -0.265 0.000 0.295 70 T C -2.269 171.710 174.700 -1.201 0.000 1.061 70 T CA -1.759 59.875 62.100 -0.777 0.000 1.000 70 T CB 3.073 71.332 68.868 -1.015 0.000 1.103 70 T HN -0.097 7.822 8.240 -0.535 0.000 0.486 71 V N 6.875 126.111 119.914 -1.130 0.000 2.294 71 V HA 0.560 4.643 4.120 -0.553 -0.294 0.272 71 V C -0.648 174.977 176.094 -0.781 0.000 1.027 71 V CA -1.165 60.622 62.300 -0.855 0.000 0.823 71 V CB 0.498 31.748 31.823 -0.956 0.000 1.030 71 V HN 0.361 7.626 8.190 -1.542 0.000 0.457 72 L N 7.823 128.808 121.223 -0.396 0.000 2.315 72 L HA 0.131 4.446 4.340 -0.280 -0.143 0.283 72 L C -1.083 175.713 176.870 -0.123 0.000 1.089 72 L CA -0.933 53.806 54.840 -0.167 0.000 0.833 72 L CB 0.395 42.584 42.059 0.217 0.000 1.170 72 L HN 0.470 8.457 8.230 -0.234 0.103 0.442 73 A N 4.603 127.257 122.820 -0.278 0.000 2.260 73 A HA 0.416 4.608 4.320 -0.429 -0.129 0.312 73 A C -1.418 176.025 177.584 -0.236 0.000 1.321 73 A CA -1.682 50.147 52.037 -0.347 0.000 0.928 73 A CB 1.301 20.108 19.000 -0.322 0.000 1.158 73 A HN 0.268 8.160 8.150 -0.259 0.103 0.542 74 F N 3.828 123.645 119.950 -0.222 0.000 2.293 74 F HA 0.436 4.883 4.527 -0.133 0.000 0.370 74 F C -1.765 173.893 175.800 -0.237 0.000 1.090 74 F CA -2.827 55.069 58.000 -0.173 0.000 1.133 74 F CB 2.824 41.743 39.000 -0.135 0.000 1.360 74 F HN 0.963 9.261 8.300 0.175 0.107 0.489 75 P HA 0.357 4.852 4.420 -0.229 -0.212 0.238 75 P C -0.660 176.626 177.300 -0.023 0.000 1.794 75 P CA -1.386 61.649 63.100 -0.109 0.000 1.088 75 P CB -1.472 30.222 31.700 -0.010 0.000 1.923 76 S N 2.580 118.258 115.700 -0.036 0.000 3.305 76 S HA -0.421 4.355 4.470 -0.001 -0.307 0.397 76 S C 0.909 175.523 174.600 0.024 0.000 1.171 76 S CA 0.898 59.092 58.200 -0.009 0.000 0.935 76 S CB 0.386 63.569 63.200 -0.029 0.000 0.642 76 S HN -0.270 7.955 8.310 -0.075 0.041 0.479 77 N N 4.549 123.298 118.700 0.082 0.000 2.868 77 N HA 0.054 4.896 4.740 0.169 0.000 0.252 77 N C 0.469 176.008 175.510 0.049 0.000 1.130 77 N CA -0.732 52.427 53.050 0.181 0.000 1.026 77 N CB -0.654 38.049 38.487 0.360 0.000 1.335 77 N HN 0.029 8.559 8.380 0.079 -0.103 0.516 78 Q N 1.301 120.989 119.800 -0.188 0.000 2.449 78 Q HA -0.354 3.924 4.340 -0.103 0.000 0.214 78 Q C 0.499 176.375 176.000 -0.206 0.000 0.986 78 Q CA 3.072 58.744 55.803 -0.219 0.000 0.893 78 Q CB -0.504 28.072 28.738 -0.271 0.000 0.940 78 Q HN -0.461 7.641 8.270 -0.231 0.029 0.477 79 F N -2.649 117.314 119.950 0.023 0.000 2.333 79 F HA -0.169 4.366 4.527 0.013 0.000 0.300 79 F C 1.866 177.673 175.800 0.012 0.000 1.083 79 F CA 1.467 59.478 58.000 0.018 0.000 1.395 79 F CB -1.226 37.788 39.000 0.024 0.000 1.056 79 F HN -0.244 7.800 8.300 -0.234 0.115 0.529 80 G N -2.781 106.118 108.800 0.164 0.000 2.404 80 G HA2 -0.225 3.798 3.960 0.103 0.000 0.215 80 G HA3 -0.225 3.782 3.960 0.078 0.000 0.215 80 G C 0.291 175.220 174.900 0.048 0.000 1.174 80 G CA 0.963 46.120 45.100 0.095 0.000 0.780 80 G HN 0.166 8.396 8.290 0.154 0.152 0.537 81 G N -1.566 107.244 108.800 0.018 0.000 2.436 81 G HA2 -0.188 3.762 3.960 -0.016 0.000 0.204 81 G HA3 -0.188 3.774 3.960 0.003 0.000 0.204 81 G C 0.216 175.105 174.900 -0.019 0.000 1.026 81 G CA 0.079 45.176 45.100 -0.005 0.000 0.658 81 G HN -0.597 7.698 8.290 0.008 0.000 0.499 82 Q N -0.627 119.166 119.800 -0.012 0.000 2.425 82 Q HA -0.134 4.188 4.340 -0.030 0.000 0.204 82 Q C -0.689 175.291 176.000 -0.032 0.000 0.933 82 Q CA 0.459 56.248 55.803 -0.022 0.000 0.939 82 Q CB -0.485 28.246 28.738 -0.012 0.000 1.044 82 Q HN 0.151 8.355 8.270 0.000 0.066 0.513 83 E N 1.300 121.482 120.200 -0.031 0.000 2.436 83 E HA -0.059 4.279 4.350 -0.019 0.000 0.262 83 E C 0.275 176.849 176.600 -0.044 0.000 1.063 83 E CA -1.107 55.275 56.400 -0.030 0.000 0.944 83 E CB -0.883 28.797 29.700 -0.035 0.000 0.950 83 E HN -0.204 8.050 8.360 -0.029 0.088 0.444 84 P HA 0.006 4.359 4.420 -0.102 0.006 0.220 84 P C 0.493 177.767 177.300 -0.044 0.000 1.152 84 P CA 2.046 65.124 63.100 -0.037 0.000 0.812 84 P CB 0.880 32.617 31.700 0.062 0.000 0.792 85 G N -1.191 107.615 108.800 0.010 0.000 2.394 85 G HA2 -0.276 3.740 3.960 0.094 0.000 0.214 85 G HA3 -0.276 3.727 3.960 0.071 0.000 0.214 85 G C -0.601 174.300 174.900 0.001 0.000 1.176 85 G CA 0.859 45.987 45.100 0.047 0.000 0.786 85 G HN 0.366 8.643 8.290 0.010 0.019 0.533 86 N N -3.517 115.165 118.700 -0.030 0.000 2.556 86 N HA -0.046 4.654 4.740 -0.066 0.000 0.322 86 N C -1.798 173.678 175.510 -0.057 0.000 1.326 86 N CA 0.701 53.723 53.050 -0.046 0.000 1.725 86 N CB 0.575 39.048 38.487 -0.023 0.000 1.235 86 N HN -0.536 7.824 8.380 -0.032 0.000 1.546 87 E N -3.185 116.978 120.200 -0.061 0.000 2.189 87 E HA 0.015 4.439 4.350 -0.085 -0.124 0.281 87 E C -0.667 175.874 176.600 -0.098 0.000 1.067 87 E CA 0.541 56.895 56.400 -0.075 0.000 2.082 87 E CB -0.160 29.507 29.700 -0.055 0.000 2.818 87 E HN -0.410 7.919 8.360 -0.051 0.000 1.108 88 E N 0.337 120.491 120.200 -0.076 0.000 2.435 88 E HA -0.062 4.230 4.350 -0.097 0.000 0.195 88 E C 1.176 177.713 176.600 -0.106 0.000 1.029 88 E CA 1.417 57.760 56.400 -0.096 0.000 0.865 88 E CB -0.550 29.092 29.700 -0.096 0.000 0.833 88 E HN 0.175 8.500 8.360 -0.060 0.000 0.510 89 E N 1.313 121.496 120.200 -0.028 0.000 2.012 89 E HA -0.259 4.234 4.350 0.238 0.000 0.197 89 E C 2.353 179.048 176.600 0.159 0.000 1.007 89 E CA 3.506 59.996 56.400 0.149 0.000 0.816 89 E CB -0.253 29.542 29.700 0.157 0.000 0.762 89 E HN -0.223 8.041 8.360 -0.034 0.075 0.451 90 I N -8.715 111.856 120.570 0.002 0.000 3.444 90 I HA 0.075 4.312 4.170 0.112 0.000 0.287 90 I C 0.345 176.412 176.117 -0.083 0.000 1.302 90 I CA 1.336 62.619 61.300 -0.028 0.000 1.368 90 I CB -0.623 37.289 38.000 -0.146 0.000 1.048 90 I HN -0.234 8.266 8.210 -0.072 -0.334 0.487 91 K N -0.891 119.443 120.400 -0.109 0.000 2.287 91 K HA -0.034 4.345 4.320 0.099 0.000 0.199 91 K C 1.231 177.809 176.600 -0.037 0.000 1.061 91 K CA 1.735 58.008 56.287 -0.023 0.000 0.976 91 K CB 0.935 33.418 32.500 -0.028 0.000 0.898 91 K HN -0.474 7.484 8.250 -0.119 0.220 0.492 92 E N -0.975 119.124 120.200 -0.168 0.000 2.140 92 E HA -0.113 4.132 4.350 -0.175 0.000 0.191 92 E C 0.846 177.275 176.600 -0.284 0.000 0.973 92 E CA 1.349 57.571 56.400 -0.297 0.000 0.829 92 E CB 0.742 30.125 29.700 -0.529 0.000 0.781 92 E HN -0.090 8.150 8.360 -0.200 0.000 0.466 93 F N -0.225 119.729 119.950 0.007 0.000 2.380 93 F HA 0.027 4.565 4.527 0.018 0.000 0.321 93 F C 0.057 175.876 175.800 0.032 0.000 1.103 93 F CA -0.641 57.369 58.000 0.017 0.000 1.067 93 F CB 1.189 40.196 39.000 0.013 0.000 1.265 93 F HN -0.208 7.986 8.300 -0.177 0.000 0.517 94 V N 2.670 122.739 119.914 0.257 0.000 2.405 94 V HA -0.061 4.146 4.120 0.144 0.000 0.264 94 V C -1.331 174.855 176.094 0.154 0.000 1.048 94 V CA 0.458 62.856 62.300 0.164 0.000 0.966 94 V CB -0.572 31.323 31.823 0.121 0.000 1.015 94 V HN 0.145 8.510 8.190 0.292 0.000 0.477 95 C N 8.078 127.465 119.300 0.145 0.000 2.516 95 C HA 0.316 4.851 4.460 0.125 0.000 0.338 95 C C -0.214 174.853 174.990 0.129 0.000 1.132 95 C CA -2.550 56.549 59.018 0.135 0.000 1.310 95 C CB 1.881 29.705 27.740 0.140 0.000 1.898 95 C HN 0.073 8.391 8.230 0.147 0.000 0.452 96 T N 1.488 116.108 114.554 0.109 0.000 2.802 96 T HA 0.022 4.429 4.350 0.095 0.000 0.305 96 T C 0.525 175.297 174.700 0.120 0.000 1.053 96 T CA -0.612 61.545 62.100 0.095 0.000 1.058 96 T CB 0.796 69.697 68.868 0.054 0.000 0.988 96 T HN 0.062 8.361 8.240 0.100 0.000 0.539 97 K N 0.703 121.167 120.400 0.107 0.000 3.256 97 K HA -0.257 4.152 4.320 0.149 0.000 0.285 97 K C -0.550 176.165 176.600 0.191 0.000 1.086 97 K CA 0.565 56.928 56.287 0.126 0.000 1.125 97 K CB -2.492 30.051 32.500 0.071 0.000 1.292 97 K HN 0.411 8.711 8.250 0.082 0.000 0.312 98 F N -0.053 119.907 119.950 0.017 0.000 2.542 98 F HA -0.676 3.871 4.527 0.034 0.000 0.730 98 F C -1.369 174.447 175.800 0.027 0.000 0.487 98 F CA 2.920 60.923 58.000 0.004 0.000 0.731 98 F CB -0.505 38.454 39.000 -0.068 0.000 1.596 98 F HN 0.543 8.857 8.300 0.211 0.113 0.273 99 K N -1.654 118.573 120.400 -0.289 0.000 7.329 99 K HA -0.416 3.824 4.320 -0.133 0.000 0.591 99 K C -2.582 173.620 176.600 -0.663 0.000 2.583 99 K CA 0.673 56.760 56.287 -0.333 0.000 2.016 99 K CB 0.191 32.590 32.500 -0.168 0.000 2.225 99 K HN -0.196 8.202 8.250 0.247 0.000 0.215 100 A N 2.283 124.842 122.820 -0.434 0.000 4.056 100 A HA 0.225 4.330 4.320 -0.358 0.000 0.277 100 A C -1.616 175.685 177.584 -0.471 0.000 1.037 100 A CA -0.228 51.508 52.037 -0.501 0.000 0.572 100 A CB 1.864 20.427 19.000 -0.729 0.000 1.685 100 A HN 0.367 8.358 8.150 -0.266 0.000 0.799 101 E N 0.184 119.954 120.200 -0.717 0.000 2.394 101 E HA 0.234 4.457 4.350 -0.212 0.000 0.191 101 E C -1.180 175.337 176.600 -0.139 0.000 1.044 101 E CA -0.064 56.111 56.400 -0.374 0.000 0.939 101 E CB -0.041 29.510 29.700 -0.248 0.000 1.089 101 E HN 0.541 8.268 8.360 -1.055 0.000 0.456 102 F N -3.356 116.707 119.950 0.187 0.000 2.611 102 F HA 0.283 4.943 4.527 0.222 0.000 0.374 102 F C -1.711 174.058 175.800 -0.052 0.000 1.110 102 F CA -4.118 53.913 58.000 0.051 0.000 1.090 102 F CB -0.301 38.600 39.000 -0.165 0.000 1.388 102 F HN -0.857 7.031 8.300 -0.529 0.095 0.501 103 P HA 0.131 4.440 4.420 -0.185 0.000 0.238 103 P C -1.732 175.402 177.300 -0.275 0.000 1.794 103 P CA -0.340 62.636 63.100 -0.206 0.000 1.088 103 P CB -1.455 30.095 31.700 -0.250 0.000 1.923 104 I N 3.777 124.266 120.570 -0.135 0.000 2.416 104 I HA 0.101 4.345 4.170 -0.194 -0.190 0.288 104 I C -0.395 175.516 176.117 -0.343 0.000 1.051 104 I CA -0.276 60.940 61.300 -0.139 0.000 1.375 104 I CB 0.293 38.371 38.000 0.129 0.000 1.407 104 I HN -0.566 7.574 8.210 -0.065 0.031 0.516 105 M N 4.967 124.224 119.600 -0.572 0.000 2.531 105 M HA 0.233 4.368 4.480 -0.552 0.013 0.262 105 M C 1.082 177.117 176.300 -0.441 0.000 1.168 105 M CA -2.350 52.547 55.300 -0.672 0.000 0.926 105 M CB 0.805 32.593 32.600 -1.352 0.000 1.445 105 M HN 0.742 8.538 8.290 -0.632 0.114 0.531 106 A N -0.239 122.311 122.820 -0.449 0.000 2.416 106 A HA -0.065 4.128 4.320 -0.368 -0.094 0.252 106 A C -1.367 175.973 177.584 -0.406 0.000 1.353 106 A CA -0.707 51.005 52.037 -0.542 0.000 0.996 106 A CB -1.376 16.974 19.000 -1.083 0.000 0.961 106 A HN -0.136 7.751 8.150 -0.438 0.000 0.523 107 K N -2.884 117.416 120.400 -0.166 0.000 7.219 107 K HA -0.440 3.970 4.320 0.028 -0.073 0.683 107 K C -2.204 174.495 176.600 0.165 0.000 2.548 107 K CA 0.757 57.055 56.287 0.019 0.000 1.868 107 K CB -0.921 31.618 32.500 0.066 0.000 1.932 107 K HN -0.361 7.628 8.250 -0.225 0.126 0.297 108 I N -5.710 114.970 120.570 0.182 0.000 3.002 108 I HA 0.462 4.831 4.170 0.255 -0.046 0.310 108 I C -0.596 175.562 176.117 0.068 0.000 1.087 108 I CA -2.820 58.593 61.300 0.190 0.000 1.017 108 I CB 4.232 42.361 38.000 0.216 0.000 1.226 108 I HN -0.323 7.970 8.210 0.138 0.000 0.443 109 N N 2.746 121.486 118.700 0.067 0.000 3.105 109 N HA -0.096 4.902 4.740 0.036 -0.237 0.309 109 N C 0.210 175.698 175.510 -0.036 0.000 1.291 109 N CA -0.643 52.423 53.050 0.027 0.000 1.153 109 N CB -0.806 37.707 38.487 0.043 0.000 1.447 109 N HN 0.455 8.898 8.380 0.105 0.000 0.555 110 V N -0.621 119.220 119.914 -0.120 0.000 2.416 110 V HA -0.211 3.766 4.120 -0.238 0.000 0.260 110 V C -1.236 174.823 176.094 -0.059 0.000 1.018 110 V CA 0.917 63.092 62.300 -0.208 0.000 1.120 110 V CB -1.590 29.982 31.823 -0.419 0.000 1.081 110 V HN 0.037 8.065 8.190 -0.112 0.094 0.474 111 N N 4.428 123.120 118.700 -0.013 0.000 3.514 111 N HA 0.067 4.963 4.740 0.050 -0.126 0.268 111 N C -0.652 174.871 175.510 0.022 0.000 1.391 111 N CA 0.211 53.273 53.050 0.020 0.000 0.821 111 N CB 2.728 41.217 38.487 0.003 0.000 1.563 111 N HN -0.535 7.833 8.380 -0.021 0.000 0.426 112 G N -2.587 106.226 108.800 0.021 0.000 2.990 112 G HA2 -0.098 3.876 3.960 0.023 0.000 0.206 112 G HA3 -0.098 3.872 3.960 0.016 0.000 0.206 112 G C -0.726 174.177 174.900 0.005 0.000 1.169 112 G CA 1.338 46.448 45.100 0.017 0.000 0.819 112 G HN 0.499 8.799 8.290 0.018 0.000 0.517 113 E N -0.886 119.316 120.200 0.002 0.000 2.228 113 E HA -0.076 4.273 4.350 -0.002 0.000 0.197 113 E C 0.432 177.029 176.600 -0.005 0.000 0.909 113 E CA 0.775 57.174 56.400 -0.001 0.000 0.911 113 E CB 0.786 30.488 29.700 0.003 0.000 0.887 113 E HN -0.176 8.101 8.360 0.003 0.085 0.481 114 N N -3.775 114.923 118.700 -0.004 0.000 2.380 114 N HA -0.021 4.705 4.740 -0.022 0.000 0.227 114 N C 0.360 175.858 175.510 -0.020 0.000 1.139 114 N CA 0.133 53.175 53.050 -0.013 0.000 0.843 114 N CB 2.512 41.000 38.487 0.001 0.000 1.327 114 N HN -0.323 8.057 8.380 -0.000 0.000 0.470 115 A N 0.596 123.411 122.820 -0.009 0.000 5.149 115 A HA -0.479 4.029 4.320 -0.050 -0.219 0.344 115 A C -3.138 174.471 177.584 0.042 0.000 1.715 115 A CA 2.081 54.110 52.037 -0.014 0.000 0.700 115 A CB -0.905 18.098 19.000 0.005 0.000 1.461 115 A HN -0.002 8.145 8.150 -0.006 0.000 0.399 116 H N -2.780 116.245 119.070 -0.075 0.000 3.041 116 H HA 0.078 4.595 4.556 -0.066 0.000 0.293 116 H C -2.261 172.952 175.328 -0.192 0.000 1.166 116 H CA -1.130 54.873 56.048 -0.075 0.000 1.529 116 H CB 0.160 29.917 29.762 -0.008 0.000 2.050 116 H HN -0.232 8.059 8.280 0.018 0.000 0.505 117 P HA -0.338 3.661 4.420 -0.854 -0.091 0.226 117 P C 0.702 177.130 177.300 -1.453 0.000 1.154 117 P CA 3.277 65.719 63.100 -1.096 0.000 0.918 117 P CB 0.152 31.284 31.700 -0.947 0.000 0.790 118 L N -3.767 117.157 121.223 -0.499 0.000 1.994 118 L HA -0.266 4.074 4.340 -0.001 0.000 0.208 118 L C 1.842 178.613 176.870 -0.165 0.000 1.071 118 L CA 3.230 58.016 54.840 -0.090 0.000 0.745 118 L CB -0.127 42.052 42.059 0.200 0.000 0.892 118 L HN -0.282 7.944 8.230 0.019 0.016 0.431 119 Y N -2.671 117.508 120.300 -0.202 0.000 2.337 119 Y HA -0.394 3.858 4.550 -0.497 0.000 0.293 119 Y C 2.280 178.013 175.900 -0.280 0.000 1.123 119 Y CA 3.694 61.595 58.100 -0.330 0.000 1.201 119 Y CB -0.394 37.902 38.460 -0.273 0.000 1.011 119 Y HN -0.297 8.125 8.280 0.355 0.071 0.545 120 E N 0.173 120.316 120.200 -0.094 0.000 2.118 120 E HA -0.503 3.800 4.350 -0.078 0.000 0.195 120 E C 2.021 178.534 176.600 -0.144 0.000 0.992 120 E CA 3.330 59.649 56.400 -0.135 0.000 0.804 120 E CB -0.250 29.331 29.700 -0.199 0.000 0.741 120 E HN 0.898 9.069 8.360 -0.093 0.133 0.458 121 Y N -0.149 119.962 120.300 -0.315 0.000 2.293 121 Y HA -0.353 4.163 4.550 -0.057 0.000 0.291 121 Y C 1.315 177.106 175.900 -0.181 0.000 1.137 121 Y CA 3.481 61.495 58.100 -0.142 0.000 1.202 121 Y CB -0.001 38.525 38.460 0.109 0.000 0.990 121 Y HN 0.077 7.992 8.280 -0.270 0.203 0.537 122 M N -0.484 118.894 119.600 -0.369 0.000 2.098 122 M HA -0.448 3.690 4.480 -0.570 0.000 0.262 122 M C 1.530 177.573 176.300 -0.429 0.000 1.072 122 M CA 4.402 59.318 55.300 -0.639 0.000 1.133 122 M CB 0.216 32.007 32.600 -1.348 0.000 1.344 122 M HN -0.354 7.547 8.290 -0.293 0.212 0.414 123 K N -3.044 117.206 120.400 -0.250 0.000 2.288 123 K HA -0.156 4.423 4.320 0.158 -0.164 0.201 123 K C 2.493 179.053 176.600 -0.067 0.000 1.048 123 K CA 2.403 58.696 56.287 0.009 0.000 0.956 123 K CB -0.393 32.176 32.500 0.115 0.000 0.746 123 K HN 0.342 8.419 8.250 -0.288 0.000 0.461 124 K N -0.754 119.556 120.400 -0.151 0.000 2.217 124 K HA -0.109 4.160 4.320 -0.084 0.000 0.202 124 K C 1.447 177.928 176.600 -0.198 0.000 1.051 124 K CA 2.307 58.509 56.287 -0.141 0.000 0.952 124 K CB -0.855 31.575 32.500 -0.117 0.000 0.736 124 K HN -0.223 7.812 8.250 -0.192 0.099 0.453 125 T N -0.422 113.928 114.554 -0.339 0.000 2.851 125 T HA -0.176 4.004 4.350 -0.284 0.000 0.262 125 T C 0.126 174.724 174.700 -0.169 0.000 1.043 125 T CA 2.781 64.680 62.100 -0.336 0.000 1.140 125 T CB 0.754 69.279 68.868 -0.571 0.000 0.872 125 T HN -0.456 7.414 8.240 -0.428 0.113 0.446 126 K N -0.026 120.309 120.400 -0.109 0.000 2.716 126 K HA 0.473 4.763 4.320 -0.051 0.000 0.249 126 K C -1.663 174.963 176.600 0.042 0.000 1.004 126 K CA -2.787 53.481 56.287 -0.031 0.000 0.968 126 K CB 1.785 34.274 32.500 -0.018 0.000 1.214 126 K HN -0.224 7.839 8.250 -0.130 0.109 0.476 127 P HA 0.023 4.634 4.420 0.065 -0.152 0.208 127 P C -0.885 176.444 177.300 0.047 0.000 1.200 127 P CA 0.502 63.627 63.100 0.041 0.000 0.924 127 P CB 0.708 32.415 31.700 0.011 0.000 0.774 128 G N -5.861 102.932 108.800 -0.012 0.000 2.721 128 G HA2 0.058 3.962 3.960 -0.093 0.000 0.296 128 G HA3 0.058 4.015 3.960 -0.006 0.000 0.296 128 G C -0.620 174.209 174.900 -0.118 0.000 1.383 128 G CA -0.440 44.626 45.100 -0.056 0.000 0.788 128 G HN -0.698 7.578 8.290 -0.023 0.000 0.500 129 I N -2.306 118.160 120.570 -0.174 0.000 2.830 129 I HA -0.197 3.854 4.170 -0.198 0.000 0.263 129 I C 0.177 176.231 176.117 -0.106 0.000 1.230 129 I CA 0.858 62.045 61.300 -0.188 0.000 1.480 129 I CB 0.015 37.852 38.000 -0.271 0.000 1.095 129 I HN 0.069 8.158 8.210 -0.203 0.000 0.455 130 L N -0.044 121.146 121.223 -0.055 0.000 2.598 130 L HA 0.008 4.336 4.340 -0.020 0.000 0.202 130 L C 0.622 177.478 176.870 -0.025 0.000 1.190 130 L CA 0.038 54.867 54.840 -0.018 0.000 0.869 130 L CB 0.652 42.726 42.059 0.026 0.000 1.529 130 L HN -0.834 7.335 8.230 -0.046 0.033 0.520 131 A N -2.227 120.585 122.820 -0.012 0.000 1.933 131 A HA -0.071 4.235 4.320 -0.023 0.000 0.218 131 A C -0.703 176.875 177.584 -0.010 0.000 1.175 131 A CA 2.039 54.068 52.037 -0.014 0.000 0.628 131 A CB -0.388 18.607 19.000 -0.008 0.000 0.814 131 A HN 0.154 8.302 8.150 -0.004 0.000 0.444 132 T N -6.002 108.555 114.554 0.004 0.000 2.923 132 T HA 0.126 4.479 4.350 0.006 0.000 0.311 132 T C -1.577 173.146 174.700 0.039 0.000 1.183 132 T CA -1.001 61.107 62.100 0.014 0.000 1.020 132 T CB 1.722 70.597 68.868 0.013 0.000 1.165 132 T HN -0.698 7.542 8.240 0.010 0.007 0.482 133 K N 0.845 121.278 120.400 0.054 0.000 2.642 133 K HA 0.108 4.487 4.320 0.099 0.000 0.290 133 K C -2.263 174.403 176.600 0.109 0.000 1.006 133 K CA -0.373 55.974 56.287 0.100 0.000 0.869 133 K CB 3.034 35.621 32.500 0.145 0.000 1.499 133 K HN -0.136 8.139 8.250 0.043 0.000 0.403 134 A N 1.165 124.066 122.820 0.136 0.000 3.365 134 A HA 0.324 4.734 4.320 0.150 0.000 0.258 134 A C -1.665 176.022 177.584 0.171 0.000 0.964 134 A CA -0.985 51.133 52.037 0.135 0.000 0.988 134 A CB 0.145 19.193 19.000 0.080 0.000 1.193 134 A HN 0.210 8.449 8.150 0.148 0.000 0.508 135 I N -2.773 117.945 120.570 0.247 0.000 8.587 135 I HA -0.418 3.951 4.170 0.331 0.000 0.126 135 I C -1.831 174.426 176.117 0.233 0.000 1.857 135 I CA 0.803 62.272 61.300 0.281 0.000 2.041 135 I CB -0.449 37.692 38.000 0.235 0.000 3.855 135 I HN 0.282 8.643 8.210 0.251 0.000 0.170 136 K N 4.035 124.648 120.400 0.355 0.000 3.066 136 K HA 0.241 4.496 4.320 -0.107 0.000 0.168 136 K C -2.272 174.071 176.600 -0.429 0.000 1.076 136 K CA -0.665 55.529 56.287 -0.155 0.000 1.082 136 K CB 1.111 33.308 32.500 -0.504 0.000 0.700 136 K HN 0.416 9.137 8.250 0.784 0.000 0.403 137 W N -3.762 117.555 121.300 0.028 0.000 3.038 137 W HA 0.196 4.964 4.660 0.060 -0.072 0.347 137 W C -0.389 176.173 176.519 0.071 0.000 1.219 137 W CA -0.883 56.492 57.345 0.050 0.000 1.142 137 W CB 1.930 31.413 29.460 0.039 0.000 1.484 137 W HN -0.671 7.762 8.180 0.421 0.000 0.586 138 N N -0.321 118.595 118.700 0.360 0.000 2.309 138 N HA -0.306 4.584 4.740 0.250 0.000 0.223 138 N C 1.516 177.223 175.510 0.328 0.000 1.292 138 N CA 0.654 53.890 53.050 0.311 0.000 0.794 138 N CB 0.113 38.772 38.487 0.286 0.000 0.909 138 N HN 0.249 8.853 8.380 0.374 0.000 0.388 139 F N -0.394 119.583 119.950 0.044 0.000 2.076 139 F HA -0.415 4.099 4.527 -0.022 0.000 0.294 139 F C 0.368 176.217 175.800 0.082 0.000 1.078 139 F CA 3.238 61.272 58.000 0.057 0.000 1.247 139 F CB -0.030 39.048 39.000 0.130 0.000 0.984 139 F HN 0.226 8.913 8.300 0.645 0.000 0.491 140 T N -1.681 112.987 114.554 0.189 0.000 1.910 140 T HA -0.457 4.069 4.350 -0.130 -0.254 0.585 140 T C -0.654 173.924 174.700 -0.203 0.000 0.906 140 T CA 1.040 63.111 62.100 -0.047 0.000 3.110 140 T CB -0.428 68.443 68.868 0.005 0.000 1.812 140 T HN -0.280 8.088 8.240 0.231 0.010 0.387 141 S N 3.809 119.259 115.700 -0.416 0.000 2.632 141 S HA 0.327 4.530 4.470 -0.666 -0.132 0.267 141 S C -0.296 174.059 174.600 -0.408 0.000 1.276 141 S CA -0.367 57.444 58.200 -0.648 0.000 0.998 141 S CB 1.177 63.742 63.200 -1.060 0.000 0.953 141 S HN 0.014 8.049 8.310 -0.313 0.087 0.547 142 F N -0.599 119.272 119.950 -0.132 0.000 2.507 142 F HA 0.160 4.717 4.527 -0.102 -0.091 0.328 142 F C -1.173 174.635 175.800 0.013 0.000 1.136 142 F CA -0.927 57.024 58.000 -0.081 0.000 0.930 142 F CB 3.856 42.769 39.000 -0.145 0.000 1.166 142 F HN 0.207 8.564 8.300 0.095 0.000 0.436 143 L N 5.695 127.050 121.223 0.220 0.000 2.363 143 L HA 0.196 4.716 4.340 0.300 0.000 0.286 143 L C -1.878 175.088 176.870 0.160 0.000 1.106 143 L CA -0.323 54.667 54.840 0.249 0.000 0.859 143 L CB 0.173 42.418 42.059 0.310 0.000 1.223 143 L HN 0.520 8.657 8.230 0.102 0.155 0.446 144 I N 7.125 127.794 120.570 0.164 0.000 2.396 144 I HA 0.205 4.526 4.170 0.050 -0.121 0.292 144 I C -0.778 175.405 176.117 0.110 0.000 0.999 144 I CA -2.257 59.095 61.300 0.087 0.000 1.310 144 I CB 0.056 38.072 38.000 0.026 0.000 1.404 144 I HN 0.592 8.936 8.210 0.224 0.000 0.496 145 D N 6.350 126.795 120.400 0.075 0.000 2.506 145 D HA 0.140 4.836 4.640 0.093 0.000 0.272 145 D C 1.205 177.593 176.300 0.146 0.000 1.214 145 D CA -1.515 52.542 54.000 0.094 0.000 1.067 145 D CB 1.904 42.744 40.800 0.066 0.000 1.117 145 D HN -0.456 7.901 8.370 0.037 0.035 0.578 146 R N -2.330 118.256 120.500 0.143 0.000 2.103 146 R HA -0.351 4.067 4.340 0.212 0.049 0.242 146 R C 1.101 177.557 176.300 0.261 0.000 1.142 146 R CA 4.240 60.449 56.100 0.183 0.000 0.960 146 R CB -0.053 30.321 30.300 0.122 0.000 0.858 146 R HN 0.380 8.712 8.270 0.103 0.000 0.439 147 D N -3.520 117.016 120.400 0.227 0.000 2.342 147 D HA 0.090 4.940 4.640 0.350 0.000 0.221 147 D C -0.340 176.180 176.300 0.366 0.000 1.101 147 D CA 0.092 54.272 54.000 0.299 0.000 0.837 147 D CB -0.579 40.321 40.800 0.166 0.000 0.938 147 D HN -0.809 8.068 8.370 0.158 -0.411 0.508 148 G N -1.380 107.523 108.800 0.172 0.000 2.182 148 G HA2 -0.451 3.248 3.960 -0.499 0.000 0.248 148 G HA3 -0.451 2.675 3.960 -1.389 0.000 0.248 148 G C -1.309 173.456 174.900 -0.225 0.000 1.042 148 G CA 0.492 45.305 45.100 -0.479 0.000 0.775 148 G HN 0.244 8.451 8.290 0.237 0.225 0.501 149 V N 1.438 121.340 119.914 -0.021 0.000 2.350 149 V HA 0.312 4.502 4.120 0.117 0.000 0.276 149 V C -2.132 173.986 176.094 0.039 0.000 1.028 149 V CA -3.547 58.784 62.300 0.053 0.000 0.860 149 V CB 0.751 32.616 31.823 0.070 0.000 0.990 149 V HN 0.143 8.725 8.190 0.027 -0.376 0.453 150 P HA 0.004 4.559 4.420 0.052 -0.104 0.270 150 P C -0.764 176.542 177.300 0.009 0.000 1.242 150 P CA -0.121 62.993 63.100 0.024 0.000 0.768 150 P CB 0.461 32.139 31.700 -0.037 0.000 0.820 151 V N -1.596 118.327 119.914 0.015 0.000 3.556 151 V HA 0.388 4.489 4.120 -0.031 0.000 0.287 151 V C -0.691 175.360 176.094 -0.071 0.000 1.422 151 V CA -0.704 61.583 62.300 -0.022 0.000 1.038 151 V CB 1.900 33.716 31.823 -0.012 0.000 0.850 151 V HN 0.860 8.968 8.190 0.039 0.106 0.437 152 E N -0.768 119.382 120.200 -0.083 0.000 2.449 152 E HA 0.244 4.418 4.350 -0.293 0.000 0.278 152 E C -2.086 174.337 176.600 -0.295 0.000 0.992 152 E CA -1.457 54.775 56.400 -0.279 0.000 0.807 152 E CB 4.159 33.556 29.700 -0.505 0.000 1.350 152 E HN -0.747 7.611 8.360 -0.005 0.000 0.462 153 R N -0.146 120.011 120.500 -0.573 0.000 2.522 153 R HA 0.261 4.310 4.340 -0.544 -0.035 0.283 153 R C -2.141 173.718 176.300 -0.735 0.000 1.074 153 R CA -0.550 55.129 56.100 -0.703 0.000 0.925 153 R CB 2.611 32.261 30.300 -1.085 0.000 1.205 153 R HN 0.252 8.149 8.270 -0.621 0.000 0.436 154 F N 5.079 124.775 119.950 -0.424 0.000 2.397 154 F HA 0.263 4.616 4.527 -0.290 0.000 0.331 154 F C -0.301 175.280 175.800 -0.366 0.000 1.090 154 F CA -1.234 56.566 58.000 -0.333 0.000 1.065 154 F CB 2.015 40.860 39.000 -0.258 0.000 1.184 154 F HN 0.154 8.223 8.300 -0.184 0.120 0.499 155 S N 1.517 117.117 115.700 -0.166 0.000 2.586 155 S HA 0.181 4.424 4.470 -0.378 0.000 0.274 155 S C -1.766 172.766 174.600 -0.114 0.000 1.281 155 S CA -2.183 55.842 58.200 -0.291 0.000 1.035 155 S CB 0.082 63.007 63.200 -0.458 0.000 0.962 155 S HN 0.167 8.415 8.310 -0.104 0.000 0.512 156 P HA -0.122 4.322 4.420 0.040 0.000 0.263 156 P C -0.693 176.606 177.300 -0.002 0.000 1.276 156 P CA 0.731 63.851 63.100 0.034 0.000 0.986 156 P CB -0.853 30.932 31.700 0.142 0.000 1.105 157 G N 2.003 110.790 108.800 -0.022 0.000 3.509 157 G HA2 -0.130 3.822 3.960 -0.014 0.000 0.220 157 G HA3 -0.130 3.819 3.960 -0.019 0.000 0.220 157 G C -1.355 173.536 174.900 -0.014 0.000 0.951 157 G CA 0.116 45.205 45.100 -0.018 0.000 0.844 157 G HN -0.516 7.763 8.290 -0.019 0.000 0.568 158 A N 1.128 123.944 122.820 -0.006 0.000 2.304 158 A HA 0.343 4.762 4.320 0.011 -0.093 0.301 158 A C -2.377 175.200 177.584 -0.012 0.000 1.132 158 A CA -0.850 51.193 52.037 0.011 0.000 0.819 158 A CB 2.033 21.082 19.000 0.082 0.000 1.094 158 A HN 0.215 8.248 8.150 -0.010 0.111 0.492 159 S N -1.448 114.241 115.700 -0.019 0.000 2.768 159 S HA 0.735 5.210 4.470 0.007 0.000 0.300 159 S C 1.830 176.416 174.600 -0.023 0.000 1.122 159 S CA -3.267 54.929 58.200 -0.008 0.000 0.995 159 S CB 2.359 65.560 63.200 0.001 0.000 1.195 159 S HN 0.260 9.000 8.310 -0.016 -0.439 0.547 160 V N 3.005 122.934 119.914 0.026 0.000 2.250 160 V HA -0.531 3.640 4.120 0.086 0.000 0.253 160 V C 1.335 177.430 176.094 0.002 0.000 1.065 160 V CA 4.988 67.319 62.300 0.051 0.000 1.039 160 V CB -0.222 31.652 31.823 0.086 0.000 0.647 160 V HN 0.313 8.528 8.190 0.042 0.000 0.446 161 K N -1.940 118.462 120.400 0.002 0.000 2.026 161 K HA -0.339 4.177 4.320 0.014 -0.187 0.208 161 K C 1.649 178.226 176.600 -0.038 0.000 1.048 161 K CA 3.397 59.683 56.287 -0.003 0.000 0.929 161 K CB -0.644 31.861 32.500 0.008 0.000 0.713 161 K HN 0.205 8.450 8.250 0.010 0.011 0.439 162 D N -1.715 118.653 120.400 -0.054 0.000 2.178 162 D HA -0.186 4.653 4.640 0.021 -0.186 0.202 162 D C 1.895 178.096 176.300 -0.165 0.000 0.974 162 D CA 2.914 56.894 54.000 -0.032 0.000 0.841 162 D CB -0.114 40.694 40.800 0.013 0.000 0.953 162 D HN -0.700 7.554 8.370 -0.046 0.088 0.478 163 I N -0.742 119.537 120.570 -0.486 0.000 2.339 163 I HA -0.283 2.529 4.170 -2.264 0.000 0.245 163 I C 1.540 177.410 176.117 -0.412 0.000 1.096 163 I CA 3.058 63.740 61.300 -1.031 0.000 1.408 163 I CB 0.515 37.977 38.000 -0.895 0.000 1.092 163 I HN -0.287 7.621 8.210 -0.323 0.108 0.423 164 E N 0.132 120.204 120.200 -0.213 0.000 2.097 164 E HA -0.461 3.729 4.350 -0.265 0.000 0.196 164 E C 2.463 178.985 176.600 -0.130 0.000 1.000 164 E CA 3.775 60.077 56.400 -0.164 0.000 0.804 164 E CB -0.384 29.293 29.700 -0.038 0.000 0.740 164 E HN 0.467 8.619 8.360 -0.165 0.109 0.454 165 E N -2.186 117.978 120.200 -0.060 0.000 2.331 165 E HA -0.252 4.079 4.350 -0.032 0.000 0.199 165 E C 1.567 178.172 176.600 0.008 0.000 1.008 165 E CA 2.469 58.859 56.400 -0.017 0.000 0.843 165 E CB -0.579 29.130 29.700 0.014 0.000 0.761 165 E HN -0.319 7.996 8.360 -0.057 0.010 0.507 166 K N -4.076 116.358 120.400 0.055 0.000 2.335 166 K HA 0.141 4.492 4.320 0.051 0.000 0.195 166 K C 1.197 177.800 176.600 0.006 0.000 1.058 166 K CA -0.401 55.946 56.287 0.099 0.000 0.988 166 K CB 0.795 33.489 32.500 0.323 0.000 0.880 166 K HN -0.261 7.861 8.250 0.046 0.156 0.513 167 L N 1.150 122.313 121.223 -0.099 0.000 2.049 167 L HA -0.127 4.098 4.340 -0.192 0.000 0.203 167 L C 1.138 177.814 176.870 -0.324 0.000 1.074 167 L CA 2.546 57.224 54.840 -0.269 0.000 0.749 167 L CB 0.210 41.967 42.059 -0.502 0.000 0.907 167 L HN -0.108 7.945 8.230 -0.109 0.112 0.439 168 I N -0.667 119.705 120.570 -0.330 0.000 2.151 168 I HA -0.393 3.502 4.170 -0.458 0.000 0.243 168 I C -1.109 174.904 176.117 -0.174 0.000 1.080 168 I CA 6.118 67.232 61.300 -0.311 0.000 1.339 168 I CB -2.950 34.916 38.000 -0.223 0.000 1.039 168 I HN 0.905 8.809 8.210 -0.286 0.135 0.409 169 P HA -0.233 4.156 4.420 -0.051 0.000 0.218 169 P C 0.991 178.257 177.300 -0.057 0.000 1.146 169 P CA 3.355 66.417 63.100 -0.063 0.000 0.813 169 P CB -0.620 31.056 31.700 -0.041 0.000 0.778 170 L N -5.040 116.137 121.223 -0.077 0.000 2.168 170 L HA -0.192 4.137 4.340 -0.019 0.000 0.203 170 L C 2.103 178.942 176.870 -0.052 0.000 1.078 170 L CA 1.983 56.795 54.840 -0.047 0.000 0.780 170 L CB -0.021 42.019 42.059 -0.033 0.000 0.939 170 L HN -0.390 7.622 8.230 -0.110 0.152 0.451 171 L N -1.959 119.187 121.223 -0.127 0.000 1.976 171 L HA -0.349 3.970 4.340 -0.034 0.000 0.209 171 L C 2.049 178.891 176.870 -0.046 0.000 1.071 171 L CA 2.740 57.517 54.840 -0.104 0.000 0.746 171 L CB -0.389 41.517 42.059 -0.254 0.000 0.890 171 L HN 0.209 8.210 8.230 -0.203 0.107 0.432 172 G N -5.958 102.800 108.800 -0.069 0.000 2.498 172 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.219 172 G HA3 -0.176 3.789 3.960 -0.037 -0.028 0.219 172 G C -0.368 174.526 174.900 -0.011 0.000 1.119 172 G CA 0.055 45.137 45.100 -0.029 0.000 0.766 172 G HN -0.052 8.055 8.290 -0.121 0.111 0.552 173 S N -1.402 114.289 115.700 -0.014 0.000 3.681 173 S HA -0.392 4.181 4.470 0.002 -0.102 0.473 173 S C -0.535 174.065 174.600 0.000 0.000 0.830 173 S CA 0.563 58.764 58.200 0.001 0.000 1.355 173 S CB -1.155 62.054 63.200 0.016 0.000 0.892 173 S HN -0.517 7.679 8.310 -0.031 0.096 0.649 174 A N 2.215 125.032 122.820 -0.006 0.000 2.072 174 A HA -0.091 4.228 4.320 -0.002 0.000 0.216 174 A C 0.475 178.059 177.584 0.001 0.000 1.156 174 A CA 1.460 53.495 52.037 -0.004 0.000 0.701 174 A CB 0.753 19.748 19.000 -0.009 0.000 0.816 174 A HN 0.937 8.976 8.150 -0.012 0.104 0.458 175 R N -5.838 114.664 120.500 0.004 0.000 1.619 175 R HA -0.368 3.980 4.340 0.012 0.000 0.059 175 R C -0.219 176.084 176.300 0.005 0.000 0.951 175 R CA 2.337 58.442 56.100 0.008 0.000 1.904 175 R CB -1.611 28.695 30.300 0.010 0.000 0.286 175 R HN 0.041 8.277 8.270 0.003 0.036 0.719 176 L N 0.000 121.225 121.223 0.003 0.000 2.949 176 L HA 0.000 4.340 4.340 0.000 0.000 0.249 176 L CA 0.000 54.841 54.840 0.001 0.000 0.813 176 L CB 0.000 42.060 42.059 0.002 0.000 0.961 176 L HN 0.000 8.207 8.230 0.004 0.025 0.502