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 2gi4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKILFICLG NICRSPMAEF IMKDLVKKAN LEKEFFINSA GTSGEHDGEG DATA SEQUENCE MHYGTKNKLA QLNIEHKNFT SKKLTQKLCD ESDFLITMDN SNFKNVLKNF DATA SEQUENCE TNTQNKVLKI TDFSPSLNYD EVPDPWYSGN FDETYKILSL ACKNLLVFLS DATA SEQUENCE KHHHHH 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 4.515 4.480 0.058 0.000 0.227 1 M C 0.000 176.237 176.300 -0.105 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 K N 4.006 124.176 120.400 -0.384 0.000 2.248 2 K HA 0.092 4.270 4.320 -0.237 0.000 0.281 2 K C -1.620 174.806 176.600 -0.289 0.000 1.054 2 K CA -0.066 55.930 56.287 -0.484 0.000 0.903 2 K CB 0.824 32.657 32.500 -1.111 0.000 1.077 2 K HN 0.321 8.231 8.250 -0.567 0.000 0.474 3 K N 6.278 126.635 120.400 -0.071 0.000 2.345 3 K HA 0.640 5.231 4.320 0.091 -0.216 0.255 3 K C -1.519 175.086 176.600 0.009 0.000 0.934 3 K CA -1.371 54.934 56.287 0.031 0.000 0.801 3 K CB 3.480 36.011 32.500 0.052 0.000 1.137 3 K HN 0.422 8.637 8.250 -0.059 0.000 0.424 4 I N 3.023 123.579 120.570 -0.023 0.000 2.382 4 I HA 0.323 4.536 4.170 -0.131 -0.122 0.285 4 I C -1.777 174.070 176.117 -0.450 0.000 1.007 4 I CA -2.354 58.807 61.300 -0.232 0.000 1.142 4 I CB -0.164 37.646 38.000 -0.318 0.000 1.289 4 I HN 0.577 8.814 8.210 0.045 0.000 0.453 5 L N 7.451 128.449 121.223 -0.375 0.000 2.255 5 L HA 0.459 4.883 4.340 -0.161 -0.180 0.289 5 L C -1.616 175.054 176.870 -0.334 0.000 1.046 5 L CA -1.295 53.385 54.840 -0.266 0.000 0.816 5 L CB 1.347 43.333 42.059 -0.123 0.000 1.197 5 L HN 0.504 8.581 8.230 -0.254 0.000 0.427 6 F N 4.265 124.248 119.950 0.055 0.000 2.408 6 F HA 0.201 4.757 4.527 0.049 0.000 0.344 6 F C -0.780 175.039 175.800 0.031 0.000 1.112 6 F CA -0.897 57.132 58.000 0.048 0.000 1.096 6 F CB 1.396 40.429 39.000 0.055 0.000 1.129 6 F HN 0.818 9.168 8.300 0.083 0.000 0.486 7 I N 1.735 122.414 120.570 0.182 0.000 2.406 7 I HA 0.814 5.279 4.170 0.095 -0.238 0.290 7 I C -1.086 175.092 176.117 0.102 0.000 0.999 7 I CA -1.372 59.990 61.300 0.105 0.000 1.124 7 I CB 2.124 40.152 38.000 0.047 0.000 1.289 7 I HN 0.199 8.522 8.210 0.188 0.000 0.441 8 C N 4.256 123.601 119.300 0.075 0.000 2.364 8 C HA 0.386 5.079 4.460 0.066 -0.193 0.324 8 C C 0.752 175.751 174.990 0.014 0.000 1.234 8 C CA -1.021 58.031 59.018 0.056 0.000 1.417 8 C CB 2.563 30.342 27.740 0.065 0.000 2.101 8 C HN 0.303 8.572 8.230 0.065 0.000 0.466 9 L N 7.786 129.009 121.223 0.001 0.000 1.976 9 L HA -0.315 4.011 4.340 -0.025 0.000 0.223 9 L C 0.845 177.688 176.870 -0.044 0.000 1.081 9 L CA 3.410 58.235 54.840 -0.025 0.000 0.784 9 L CB 0.214 42.245 42.059 -0.048 0.000 0.896 9 L HN -0.033 8.487 8.230 0.007 -0.285 0.438 10 G N -5.220 103.585 108.800 0.009 0.000 2.453 10 G HA2 -0.306 3.679 3.960 0.041 0.000 0.215 10 G HA3 -0.306 3.752 3.960 0.164 0.000 0.215 10 G C -0.379 174.508 174.900 -0.022 0.000 1.147 10 G CA 0.376 45.509 45.100 0.056 0.000 0.802 10 G HN 0.214 8.514 8.290 0.017 0.000 0.535 11 N N -4.586 114.115 118.700 0.002 0.000 2.678 11 N HA -0.408 4.345 4.740 0.022 0.000 0.250 11 N C -1.495 174.000 175.510 -0.025 0.000 1.136 11 N CA 1.281 54.325 53.050 -0.009 0.000 0.757 11 N CB -0.183 38.277 38.487 -0.045 0.000 1.135 11 N HN 0.367 8.765 8.380 0.030 0.000 0.565 12 I N -10.289 110.278 120.570 -0.005 0.000 3.658 12 I HA 0.375 4.568 4.170 -0.085 -0.074 0.328 12 I C -1.243 174.869 176.117 -0.008 0.000 1.567 12 I CA -0.095 61.173 61.300 -0.053 0.000 1.078 12 I CB -0.597 37.348 38.000 -0.093 0.000 1.267 12 I HN -0.448 7.712 8.210 0.034 0.070 0.495 13 C N -0.514 118.840 119.300 0.090 0.000 3.292 13 C HA 0.134 4.709 4.460 0.191 0.000 0.171 13 C C 0.603 175.693 174.990 0.167 0.000 2.630 13 C CA 0.025 59.161 59.018 0.196 0.000 0.971 13 C CB 0.944 28.925 27.740 0.401 0.000 1.277 13 C HN -0.552 7.661 8.230 0.082 0.067 0.698 14 R N 2.042 122.646 120.500 0.173 0.000 2.148 14 R HA -0.270 4.140 4.340 0.117 0.000 0.223 14 R C 1.157 177.501 176.300 0.072 0.000 1.088 14 R CA 3.033 59.206 56.100 0.122 0.000 0.985 14 R CB -0.669 29.712 30.300 0.135 0.000 0.880 14 R HN 0.347 8.744 8.270 0.212 0.000 0.451 15 S N 0.430 116.172 115.700 0.071 0.000 2.345 15 S HA -0.062 4.420 4.470 0.021 0.000 0.220 15 S C -0.397 174.226 174.600 0.039 0.000 1.031 15 S CA 3.307 61.532 58.200 0.042 0.000 0.996 15 S CB -1.660 61.567 63.200 0.045 0.000 0.882 15 S HN 0.067 8.400 8.310 0.088 0.030 0.445 16 P HA -0.156 4.318 4.420 0.090 0.000 0.215 16 P C 1.170 178.540 177.300 0.117 0.000 1.157 16 P CA 2.318 65.472 63.100 0.090 0.000 0.859 16 P CB -0.144 31.614 31.700 0.097 0.000 0.786 17 M N -1.629 118.040 119.600 0.116 0.000 2.065 17 M HA -0.470 4.112 4.480 0.170 0.000 0.259 17 M C 1.513 177.884 176.300 0.118 0.000 1.071 17 M CA 4.367 59.749 55.300 0.138 0.000 1.109 17 M CB -0.187 32.488 32.600 0.125 0.000 1.313 17 M HN -0.789 7.565 8.290 0.108 0.000 0.408 18 A N -3.018 119.826 122.820 0.040 0.000 2.019 18 A HA -0.294 4.003 4.320 -0.037 0.000 0.219 18 A C 1.877 179.412 177.584 -0.081 0.000 1.164 18 A CA 2.815 54.825 52.037 -0.045 0.000 0.644 18 A CB -1.041 17.896 19.000 -0.106 0.000 0.805 18 A HN -0.396 7.778 8.150 0.040 0.000 0.449 19 E N 0.039 120.224 120.200 -0.025 0.000 2.077 19 E HA -0.307 3.972 4.350 -0.118 0.000 0.193 19 E C 1.969 178.608 176.600 0.065 0.000 0.989 19 E CA 2.923 59.316 56.400 -0.011 0.000 0.800 19 E CB -0.210 29.525 29.700 0.059 0.000 0.746 19 E HN -0.427 7.808 8.360 0.016 0.134 0.452 20 F N -0.060 119.880 119.950 -0.017 0.000 2.206 20 F HA -0.259 4.272 4.527 0.005 0.000 0.298 20 F C 1.358 177.147 175.800 -0.018 0.000 1.090 20 F CA 2.872 60.870 58.000 -0.003 0.000 1.323 20 F CB 0.329 39.336 39.000 0.012 0.000 1.028 20 F HN -0.604 7.762 8.300 0.256 0.088 0.492 21 I N -0.348 120.133 120.570 -0.148 0.000 2.113 21 I HA -0.582 3.355 4.170 -0.388 0.000 0.238 21 I C 2.010 177.979 176.117 -0.247 0.000 1.070 21 I CA 3.023 64.175 61.300 -0.246 0.000 1.332 21 I CB -1.277 36.661 38.000 -0.104 0.000 1.044 21 I HN -0.361 7.805 8.210 0.047 0.072 0.402 22 M N -0.889 118.600 119.600 -0.185 0.000 2.065 22 M HA -0.584 3.812 4.480 -0.141 0.000 0.259 22 M C 2.087 178.312 176.300 -0.126 0.000 1.069 22 M CA 4.569 59.775 55.300 -0.156 0.000 1.110 22 M CB -0.540 31.939 32.600 -0.202 0.000 1.328 22 M HN 0.249 8.438 8.290 -0.169 0.000 0.405 23 K N -1.083 119.248 120.400 -0.114 0.000 2.160 23 K HA -0.424 3.889 4.320 -0.011 0.000 0.206 23 K C 2.460 178.976 176.600 -0.140 0.000 1.047 23 K CA 3.536 59.781 56.287 -0.070 0.000 0.930 23 K CB -0.415 32.080 32.500 -0.008 0.000 0.720 23 K HN -0.465 7.718 8.250 -0.111 0.000 0.450 24 D N -0.769 119.462 120.400 -0.282 0.000 2.085 24 D HA -0.203 4.290 4.640 -0.245 0.000 0.199 24 D C 2.776 178.964 176.300 -0.188 0.000 0.981 24 D CA 3.067 56.885 54.000 -0.302 0.000 0.834 24 D CB 0.263 40.754 40.800 -0.516 0.000 0.992 24 D HN -0.627 7.402 8.370 -0.361 0.124 0.457 25 L N -0.118 120.997 121.223 -0.179 0.000 2.141 25 L HA -0.249 4.015 4.340 -0.127 0.000 0.209 25 L C 2.553 179.353 176.870 -0.117 0.000 1.094 25 L CA 2.803 57.562 54.840 -0.135 0.000 0.763 25 L CB 0.574 42.556 42.059 -0.128 0.000 0.908 25 L HN -0.480 7.624 8.230 -0.210 0.000 0.437 26 V N -3.673 116.179 119.914 -0.103 0.000 2.469 26 V HA -0.631 3.423 4.120 -0.110 0.000 0.251 26 V C 0.708 176.731 176.094 -0.117 0.000 1.064 26 V CA 4.072 66.315 62.300 -0.094 0.000 1.066 26 V CB -0.639 31.166 31.823 -0.031 0.000 0.667 26 V HN 0.498 8.626 8.190 -0.104 0.000 0.461 27 K N -1.063 119.278 120.400 -0.098 0.000 2.218 27 K HA -0.356 3.914 4.320 -0.085 0.000 0.205 27 K C 1.252 177.788 176.600 -0.108 0.000 1.046 27 K CA 2.951 59.184 56.287 -0.091 0.000 0.933 27 K CB -0.504 31.953 32.500 -0.071 0.000 0.728 27 K HN -0.636 7.532 8.250 -0.095 0.025 0.454 28 K N -2.711 117.619 120.400 -0.116 0.000 2.001 28 K HA -0.165 4.096 4.320 -0.098 0.000 0.208 28 K C 0.571 177.082 176.600 -0.149 0.000 1.048 28 K CA 2.441 58.658 56.287 -0.116 0.000 0.932 28 K CB 0.410 32.845 32.500 -0.108 0.000 0.715 28 K HN -0.365 7.660 8.250 -0.115 0.156 0.437 29 A N -5.923 116.779 122.820 -0.197 0.000 2.594 29 A HA 0.158 4.334 4.320 -0.239 0.000 0.292 29 A C -1.315 175.989 177.584 -0.466 0.000 1.026 29 A CA -0.345 51.530 52.037 -0.270 0.000 0.983 29 A CB 1.322 20.182 19.000 -0.233 0.000 1.233 29 A HN -0.392 7.644 8.150 -0.189 0.000 0.519 30 N N -2.594 115.843 118.700 -0.438 0.000 2.802 30 N HA 0.166 4.060 4.740 -1.410 0.000 0.254 30 N C 1.244 176.548 175.510 -0.343 0.000 1.012 30 N CA 1.312 53.967 53.050 -0.658 0.000 0.986 30 N CB 1.703 39.991 38.487 -0.332 0.000 1.711 30 N HN 0.130 8.337 8.380 -0.288 0.000 0.581 31 L N 0.857 121.974 121.223 -0.176 0.000 2.265 31 L HA -0.250 4.034 4.340 -0.093 0.000 0.215 31 L C 1.234 178.041 176.870 -0.105 0.000 1.117 31 L CA 2.642 57.419 54.840 -0.105 0.000 0.782 31 L CB 0.038 42.057 42.059 -0.066 0.000 0.914 31 L HN -0.590 7.436 8.230 -0.164 0.105 0.441 32 E N -1.323 118.793 120.200 -0.140 0.000 2.047 32 E HA -0.264 4.041 4.350 -0.076 0.000 0.191 32 E C 1.109 177.656 176.600 -0.088 0.000 0.987 32 E CA 2.390 58.724 56.400 -0.109 0.000 0.799 32 E CB -0.524 29.099 29.700 -0.128 0.000 0.752 32 E HN 0.304 8.516 8.360 -0.183 0.039 0.449 33 K N -3.729 116.596 120.400 -0.125 0.000 2.476 33 K HA 0.046 4.367 4.320 0.001 0.000 0.196 33 K C -1.653 175.013 176.600 0.110 0.000 1.025 33 K CA -0.676 55.606 56.287 -0.007 0.000 1.138 33 K CB 0.012 32.510 32.500 -0.003 0.000 0.860 33 K HN -0.581 7.523 8.250 -0.243 0.000 0.515 34 E N -2.163 118.042 120.200 0.008 0.000 2.442 34 E HA -0.412 3.827 4.350 -0.185 0.000 0.177 34 E C -1.671 174.803 176.600 -0.209 0.000 1.505 34 E CA 0.469 56.796 56.400 -0.122 0.000 0.662 34 E CB -1.462 28.183 29.700 -0.090 0.000 1.117 34 E HN -0.711 7.384 8.360 -0.051 0.234 0.375 35 F N -1.885 117.760 119.950 -0.508 0.000 2.440 35 F HA 0.289 4.566 4.527 -0.416 0.000 0.328 35 F C 0.037 175.458 175.800 -0.633 0.000 1.070 35 F CA -1.887 55.840 58.000 -0.456 0.000 1.011 35 F CB 1.889 40.788 39.000 -0.169 0.000 1.226 35 F HN -0.626 7.590 8.300 -0.010 0.078 0.491 36 F N 0.988 121.021 119.950 0.138 0.000 2.551 36 F HA 0.411 5.019 4.527 0.134 0.000 0.316 36 F C -1.788 174.086 175.800 0.123 0.000 1.089 36 F CA -1.180 56.885 58.000 0.108 0.000 0.915 36 F CB 3.593 42.621 39.000 0.046 0.000 1.186 36 F HN 0.196 8.472 8.300 -0.040 0.000 0.456 37 I N -3.033 117.752 120.570 0.358 0.000 2.647 37 I HA 0.702 5.199 4.170 0.273 -0.163 0.295 37 I C -1.747 174.553 176.117 0.304 0.000 1.078 37 I CA -1.666 59.843 61.300 0.349 0.000 1.048 37 I CB 3.821 42.110 38.000 0.483 0.000 1.239 37 I HN 0.092 8.530 8.210 0.379 0.000 0.421 38 N N 3.229 122.100 118.700 0.285 0.000 2.336 38 N HA 0.332 5.200 4.740 0.214 0.000 0.290 38 N C -2.049 173.631 175.510 0.284 0.000 1.058 38 N CA -0.498 52.687 53.050 0.223 0.000 0.865 38 N CB 3.713 42.272 38.487 0.119 0.000 1.581 38 N HN 0.398 8.927 8.380 0.248 0.000 0.480 39 S N 2.680 118.524 115.700 0.239 0.000 2.478 39 S HA 0.833 5.710 4.470 0.290 -0.233 0.312 39 S C -1.767 172.905 174.600 0.121 0.000 1.094 39 S CA -1.442 56.890 58.200 0.220 0.000 1.081 39 S CB 1.226 64.531 63.200 0.176 0.000 1.007 39 S HN 0.156 8.643 8.310 0.190 -0.064 0.475 40 A N 6.194 129.073 122.820 0.099 0.000 2.566 40 A HA 0.396 4.738 4.320 0.037 0.000 0.292 40 A C -1.843 175.761 177.584 0.034 0.000 1.112 40 A CA -1.476 50.592 52.037 0.052 0.000 0.707 40 A CB 3.775 22.805 19.000 0.049 0.000 1.302 40 A HN 0.348 8.571 8.150 0.121 0.000 0.409 41 G N -2.328 106.471 108.800 -0.002 0.000 2.525 41 G HA2 0.278 4.493 3.960 -0.017 0.000 0.287 41 G HA3 0.278 4.473 3.960 -0.079 -0.283 0.287 41 G C -0.119 174.785 174.900 0.006 0.000 1.350 41 G CA -0.617 44.467 45.100 -0.026 0.000 1.039 41 G HN -0.183 8.100 8.290 -0.012 0.000 0.513 42 T N -1.005 113.548 114.554 -0.002 0.000 2.809 42 T HA -0.155 4.244 4.350 0.081 0.000 0.260 42 T C 0.503 175.229 174.700 0.043 0.000 1.039 42 T CA 2.597 64.722 62.100 0.042 0.000 1.141 42 T CB 0.478 69.365 68.868 0.031 0.000 0.869 42 T HN 0.253 8.517 8.240 -0.035 -0.045 0.437 43 S N -2.252 113.446 115.700 -0.003 0.000 2.701 43 S HA 0.290 4.765 4.470 0.009 0.000 0.242 43 S C -0.380 174.207 174.600 -0.022 0.000 1.025 43 S CA -0.421 57.775 58.200 -0.006 0.000 1.016 43 S CB 1.320 64.516 63.200 -0.007 0.000 0.977 43 S HN -0.736 7.662 8.310 -0.035 -0.110 0.546 44 G N 2.105 110.876 108.800 -0.048 0.000 2.296 44 G HA2 -0.441 3.664 3.960 -0.089 0.000 0.282 44 G HA3 -0.441 3.504 3.960 -0.026 0.000 0.282 44 G C 0.132 174.998 174.900 -0.057 0.000 1.014 44 G CA 1.212 46.277 45.100 -0.059 0.000 0.812 44 G HN -0.008 8.366 8.290 -0.054 -0.117 0.508 45 E N -2.239 117.918 120.200 -0.072 0.000 2.058 45 E HA -0.315 4.052 4.350 0.028 0.000 0.194 45 E C 0.333 176.972 176.600 0.064 0.000 0.997 45 E CA 2.298 58.704 56.400 0.010 0.000 0.801 45 E CB 0.238 29.983 29.700 0.076 0.000 0.746 45 E HN -0.142 8.118 8.360 -0.100 0.040 0.450 46 H N -9.686 109.377 119.070 -0.012 0.000 3.950 46 H HA 0.123 4.663 4.556 -0.027 0.000 0.262 46 H C -1.146 174.145 175.328 -0.062 0.000 1.115 46 H CA -0.337 55.691 56.048 -0.033 0.000 1.171 46 H CB 0.536 30.276 29.762 -0.037 0.000 1.477 46 H HN -0.316 7.705 8.280 -0.432 0.000 0.729 47 D N 2.802 122.914 120.400 -0.481 0.000 2.659 47 D HA -0.243 4.527 4.640 -0.263 -0.287 0.264 47 D C 0.561 176.771 176.300 -0.151 0.000 1.329 47 D CA 1.648 55.473 54.000 -0.291 0.000 0.963 47 D CB -1.386 39.265 40.800 -0.250 0.000 1.136 47 D HN -0.156 7.779 8.370 -0.724 0.000 0.554 48 G N 2.667 111.369 108.800 -0.162 0.000 3.751 48 G HA2 -0.242 3.720 3.960 -0.154 0.000 0.216 48 G HA3 -0.242 3.676 3.960 -0.173 -0.062 0.216 48 G C 0.073 174.671 174.900 -0.502 0.000 0.911 48 G CA 0.515 45.484 45.100 -0.217 0.000 0.869 48 G HN 0.078 8.275 8.290 -0.154 0.000 0.462 49 E N 2.577 122.451 120.200 -0.543 0.000 2.007 49 E HA -0.347 2.870 4.350 -1.888 0.000 0.203 49 E C 0.071 176.193 176.600 -0.798 0.000 1.020 49 E CA 2.683 58.522 56.400 -0.935 0.000 0.845 49 E CB 0.460 29.934 29.700 -0.376 0.000 0.779 49 E HN -0.710 7.473 8.360 -0.295 0.000 0.466 50 G N -3.275 105.315 108.800 -0.350 0.000 2.970 50 G HA2 -0.256 3.569 3.960 -0.094 0.000 0.249 50 G HA3 -0.256 3.618 3.960 -0.144 0.000 0.249 50 G C -1.606 173.208 174.900 -0.145 0.000 1.113 50 G CA -0.408 44.586 45.100 -0.177 0.000 1.119 50 G HN 0.191 8.321 8.290 -0.266 0.000 0.552 51 M N -4.668 114.864 119.600 -0.113 0.000 2.319 51 M HA 0.288 4.764 4.480 -0.007 0.000 0.265 51 M C -2.565 173.698 176.300 -0.061 0.000 1.038 51 M CA -0.278 54.980 55.300 -0.069 0.000 0.946 51 M CB 2.467 35.005 32.600 -0.104 0.000 1.984 51 M HN -0.398 7.723 8.290 -0.128 0.093 0.482 52 H N 3.823 122.840 119.070 -0.088 0.000 3.046 52 H HA 0.354 4.639 4.556 -0.451 0.000 0.361 52 H C -0.950 174.350 175.328 -0.047 0.000 1.235 52 H CA -0.601 55.325 56.048 -0.202 0.000 1.146 52 H CB 4.069 33.772 29.762 -0.098 0.000 1.859 52 H HN -0.319 8.037 8.280 0.127 0.000 0.548 53 Y N 3.729 124.122 120.300 0.155 0.000 2.040 53 Y HA -0.400 4.302 4.550 0.254 0.000 0.275 53 Y C 1.934 178.028 175.900 0.323 0.000 1.171 53 Y CA 3.008 61.226 58.100 0.197 0.000 1.123 53 Y CB -0.701 37.820 38.460 0.102 0.000 0.963 53 Y HN 0.756 8.604 8.280 -0.720 0.000 0.493 54 G N -3.795 105.122 108.800 0.195 0.000 2.433 54 G HA2 -0.343 3.908 3.960 0.485 0.000 0.216 54 G HA3 -0.343 3.636 3.960 0.032 0.000 0.216 54 G C 0.754 175.815 174.900 0.268 0.000 1.186 54 G CA 2.444 47.683 45.100 0.231 0.000 0.779 54 G HN -0.564 7.847 8.290 -0.113 -0.189 0.543 55 T N 2.249 116.924 114.554 0.203 0.000 2.701 55 T HA -0.384 4.079 4.350 0.188 0.000 0.263 55 T C 1.923 176.736 174.700 0.189 0.000 1.040 55 T CA 3.543 65.761 62.100 0.196 0.000 1.147 55 T CB -0.901 68.082 68.868 0.193 0.000 0.865 55 T HN -0.422 7.917 8.240 0.164 0.000 0.426 56 K N 1.462 121.978 120.400 0.193 0.000 2.032 56 K HA -0.349 4.058 4.320 0.145 0.000 0.209 56 K C 2.389 179.077 176.600 0.147 0.000 1.048 56 K CA 3.857 60.242 56.287 0.163 0.000 0.927 56 K CB -0.212 32.384 32.500 0.159 0.000 0.712 56 K HN 0.206 8.478 8.250 0.208 0.103 0.441 57 N N -0.853 117.955 118.700 0.180 0.000 2.069 57 N HA -0.320 4.444 4.740 0.041 0.000 0.191 57 N C 1.955 177.517 175.510 0.088 0.000 1.031 57 N CA 3.356 56.463 53.050 0.096 0.000 0.852 57 N CB -0.092 38.424 38.487 0.048 0.000 1.018 57 N HN -0.381 8.154 8.380 0.259 0.000 0.423 58 K N -0.464 120.027 120.400 0.151 0.000 2.032 58 K HA -0.328 4.060 4.320 0.114 0.000 0.209 58 K C 2.580 179.246 176.600 0.110 0.000 1.048 58 K CA 3.111 59.482 56.287 0.139 0.000 0.927 58 K CB -0.015 32.597 32.500 0.188 0.000 0.712 58 K HN -0.505 7.869 8.250 0.207 0.000 0.441 59 L N -2.380 118.911 121.223 0.113 0.000 2.093 59 L HA -0.272 4.128 4.340 0.100 0.000 0.208 59 L C 2.528 179.434 176.870 0.060 0.000 1.085 59 L CA 2.680 57.575 54.840 0.091 0.000 0.755 59 L CB -0.117 41.996 42.059 0.091 0.000 0.904 59 L HN -0.112 8.120 8.230 0.130 0.076 0.435 60 A N -1.446 121.406 122.820 0.054 0.000 1.972 60 A HA -0.305 4.031 4.320 0.026 0.000 0.219 60 A C 1.776 179.368 177.584 0.014 0.000 1.169 60 A CA 2.330 54.384 52.037 0.029 0.000 0.635 60 A CB -0.557 18.455 19.000 0.021 0.000 0.810 60 A HN 0.183 8.165 8.150 0.069 0.210 0.446 61 Q N -3.028 116.781 119.800 0.016 0.000 2.112 61 Q HA -0.265 4.068 4.340 -0.013 0.000 0.206 61 Q C 1.036 177.042 176.000 0.010 0.000 0.987 61 Q CA 2.650 58.454 55.803 0.002 0.000 0.858 61 Q CB 0.573 29.311 28.738 -0.000 0.000 0.905 61 Q HN -0.468 7.699 8.270 0.029 0.121 0.420 62 L N -10.471 110.768 121.223 0.027 0.000 2.304 62 L HA 0.210 4.562 4.340 0.020 0.000 0.247 62 L C 0.194 177.089 176.870 0.042 0.000 1.110 62 L CA 0.358 55.217 54.840 0.031 0.000 1.249 62 L CB 0.802 42.883 42.059 0.037 0.000 2.495 62 L HN -0.820 7.425 8.230 0.039 0.008 0.543 63 N N 0.234 118.971 118.700 0.061 0.000 2.267 63 N HA -0.095 4.699 4.740 0.090 0.000 0.269 63 N C -0.619 174.891 175.510 0.001 0.000 1.287 63 N CA 0.615 53.704 53.050 0.066 0.000 0.916 63 N CB 0.628 39.181 38.487 0.110 0.000 1.052 63 N HN -0.153 8.269 8.380 0.070 0.000 0.496 64 I N -0.787 119.737 120.570 -0.076 0.000 2.385 64 I HA 0.005 4.123 4.170 -0.086 0.000 0.294 64 I C 0.619 176.702 176.117 -0.057 0.000 0.988 64 I CA -1.023 60.198 61.300 -0.132 0.000 1.265 64 I CB 1.222 39.029 38.000 -0.323 0.000 1.388 64 I HN 0.001 8.152 8.210 -0.097 0.000 0.480 65 E N 4.347 124.544 120.200 -0.006 0.000 2.136 65 E HA -0.393 4.009 4.350 0.086 0.000 0.202 65 E C -0.876 175.829 176.600 0.175 0.000 1.019 65 E CA 3.452 59.904 56.400 0.086 0.000 0.819 65 E CB 0.494 30.264 29.700 0.116 0.000 0.739 65 E HN 0.572 8.919 8.360 -0.022 0.000 0.458 66 H N -5.546 113.506 119.070 -0.030 0.000 2.915 66 H HA 0.116 4.659 4.556 -0.023 0.000 0.263 66 H C -1.876 173.429 175.328 -0.039 0.000 1.373 66 H CA -0.197 55.845 56.048 -0.010 0.000 1.354 66 H CB 0.551 30.350 29.762 0.062 0.000 1.866 66 H HN -0.485 7.747 8.280 -0.054 0.016 0.479 67 K N 0.204 120.475 120.400 -0.215 0.000 3.308 67 K HA 0.047 4.112 4.320 -0.424 0.000 0.160 67 K C -1.997 174.617 176.600 0.022 0.000 1.001 67 K CA 0.162 56.303 56.287 -0.243 0.000 1.001 67 K CB -0.321 32.009 32.500 -0.284 0.000 0.660 67 K HN 0.195 8.484 8.250 0.064 0.000 0.399 68 N N -1.147 117.667 118.700 0.190 0.000 2.547 68 N HA 0.161 4.999 4.740 0.162 0.000 0.285 68 N C -1.783 173.868 175.510 0.234 0.000 1.600 68 N CA 0.530 53.695 53.050 0.191 0.000 0.872 68 N CB 1.232 39.809 38.487 0.152 0.000 1.412 68 N HN -0.007 8.583 8.380 0.350 0.000 0.489 69 F N 3.529 123.598 119.950 0.199 0.000 2.516 69 F HA -0.056 4.859 4.527 0.131 -0.309 0.351 69 F C -0.085 175.775 175.800 0.100 0.000 1.208 69 F CA 0.309 58.406 58.000 0.161 0.000 1.073 69 F CB -0.415 38.714 39.000 0.215 0.000 1.203 69 F HN -0.080 8.508 8.300 0.480 0.000 0.602 70 T N 5.906 120.510 114.554 0.084 0.000 3.348 70 T HA 0.284 4.755 4.350 0.202 0.000 0.328 70 T C -0.914 173.791 174.700 0.008 0.000 0.913 70 T CA -1.518 60.647 62.100 0.109 0.000 1.043 70 T CB 1.945 70.879 68.868 0.110 0.000 1.021 70 T HN -0.167 8.017 8.240 -0.092 0.000 0.461 71 S N 5.791 121.504 115.700 0.022 0.000 2.519 71 S HA -0.177 4.383 4.470 -0.070 -0.132 0.310 71 S C -0.160 174.446 174.600 0.010 0.000 1.201 71 S CA 0.537 58.731 58.200 -0.010 0.000 1.179 71 S CB -0.117 63.102 63.200 0.032 0.000 1.104 71 S HN 0.165 8.536 8.310 0.102 0.000 0.527 72 K N 5.568 125.963 120.400 -0.007 0.000 2.295 72 K HA 0.331 4.665 4.320 0.023 0.000 0.239 72 K C -2.423 174.177 176.600 0.000 0.000 0.991 72 K CA -1.727 54.567 56.287 0.011 0.000 0.845 72 K CB 4.000 36.517 32.500 0.027 0.000 1.197 72 K HN -0.129 8.101 8.250 -0.033 0.000 0.441 73 K N -1.300 119.110 120.400 0.017 0.000 2.790 73 K HA 0.088 4.412 4.320 0.007 0.000 0.253 73 K C -1.124 175.506 176.600 0.050 0.000 1.082 73 K CA -1.047 55.252 56.287 0.020 0.000 1.067 73 K CB 0.001 32.510 32.500 0.014 0.000 1.284 73 K HN 0.096 8.362 8.250 0.027 0.000 0.529 74 L N 5.766 127.026 121.223 0.063 0.000 2.584 74 L HA -0.189 4.194 4.340 0.071 0.000 0.272 74 L C -1.442 175.544 176.870 0.193 0.000 1.195 74 L CA 1.729 56.625 54.840 0.093 0.000 0.920 74 L CB 0.655 42.752 42.059 0.063 0.000 1.173 74 L HN -0.089 8.247 8.230 0.047 -0.078 0.489 75 T N 2.597 117.274 114.554 0.205 0.000 2.645 75 T HA 0.183 4.740 4.350 0.345 0.000 0.273 75 T C 0.592 175.541 174.700 0.415 0.000 0.960 75 T CA -2.040 60.225 62.100 0.276 0.000 1.051 75 T CB 2.093 71.025 68.868 0.107 0.000 1.366 75 T HN -0.705 7.616 8.240 0.136 0.000 0.536 76 Q N 0.651 120.640 119.800 0.316 0.000 2.046 76 Q HA -0.314 4.406 4.340 0.633 0.000 0.200 76 Q C 2.030 178.125 176.000 0.158 0.000 0.975 76 Q CA 4.611 60.608 55.803 0.323 0.000 0.836 76 Q CB -0.481 28.325 28.738 0.113 0.000 0.896 76 Q HN 0.428 8.774 8.270 0.126 0.000 0.428 77 K N -2.529 117.924 120.400 0.089 0.000 2.103 77 K HA -0.223 4.119 4.320 0.037 0.000 0.207 77 K C 1.824 178.447 176.600 0.037 0.000 1.048 77 K CA 2.644 58.958 56.287 0.046 0.000 0.930 77 K CB -0.923 31.593 32.500 0.027 0.000 0.716 77 K HN 0.220 8.516 8.250 0.077 0.000 0.444 78 L N -1.851 119.403 121.223 0.052 0.000 2.044 78 L HA -0.096 4.525 4.340 0.011 -0.274 0.205 78 L C 2.271 179.143 176.870 0.004 0.000 1.075 78 L CA 2.164 57.020 54.840 0.027 0.000 0.747 78 L CB 0.192 42.275 42.059 0.039 0.000 0.903 78 L HN -0.619 7.645 8.230 0.078 0.014 0.435 79 C N -1.795 117.510 119.300 0.008 0.000 2.422 79 C HA -0.394 4.012 4.460 -0.090 0.000 0.279 79 C C 0.858 175.821 174.990 -0.045 0.000 1.305 79 C CA 2.728 61.709 59.018 -0.062 0.000 1.757 79 C CB -0.505 27.145 27.740 -0.149 0.000 1.962 79 C HN -0.220 8.049 8.230 0.064 0.000 0.499 80 D N -2.025 118.371 120.400 -0.006 0.000 2.309 80 D HA -0.159 4.468 4.640 -0.022 0.000 0.212 80 D C 0.833 177.116 176.300 -0.028 0.000 0.968 80 D CA 2.196 56.189 54.000 -0.013 0.000 0.882 80 D CB 0.227 41.031 40.800 0.006 0.000 0.918 80 D HN -0.355 8.013 8.370 0.024 0.017 0.503 81 E N -1.380 118.803 120.200 -0.028 0.000 2.030 81 E HA -0.006 4.324 4.350 -0.034 0.000 0.189 81 E C 0.980 177.557 176.600 -0.040 0.000 0.974 81 E CA 1.328 57.707 56.400 -0.034 0.000 0.807 81 E CB 0.574 30.253 29.700 -0.036 0.000 0.771 81 E HN -0.517 7.647 8.360 -0.022 0.183 0.451 82 S N -0.389 115.285 115.700 -0.043 0.000 2.560 82 S HA -0.169 4.286 4.470 -0.026 0.000 0.284 82 S C -0.526 174.031 174.600 -0.071 0.000 1.327 82 S CA 0.839 59.011 58.200 -0.046 0.000 1.055 82 S CB 0.733 63.897 63.200 -0.060 0.000 0.868 82 S HN -0.749 7.535 8.310 -0.042 0.000 0.506 83 D N 4.002 124.361 120.400 -0.069 0.000 2.271 83 D HA 0.029 4.565 4.640 -0.173 0.000 0.206 83 D C -0.628 175.494 176.300 -0.296 0.000 0.967 83 D CA 2.037 55.941 54.000 -0.161 0.000 0.867 83 D CB 1.304 42.025 40.800 -0.133 0.000 0.960 83 D HN 0.097 8.347 8.370 -0.031 0.101 0.509 84 F N -3.650 116.252 119.950 -0.080 0.000 2.532 84 F HA 0.193 4.688 4.527 -0.054 0.000 0.321 84 F C -2.125 173.592 175.800 -0.138 0.000 1.089 84 F CA -0.588 57.365 58.000 -0.078 0.000 0.926 84 F CB 3.913 42.891 39.000 -0.037 0.000 1.168 84 F HN -0.550 7.792 8.300 0.070 0.000 0.459 85 L N 1.496 122.787 121.223 0.114 0.000 2.362 85 L HA 0.838 5.301 4.340 -0.083 -0.173 0.271 85 L C -1.352 175.527 176.870 0.015 0.000 1.002 85 L CA -1.056 53.774 54.840 -0.017 0.000 0.818 85 L CB 4.357 46.366 42.059 -0.083 0.000 1.298 85 L HN 0.317 8.669 8.230 0.204 0.000 0.420 86 I N 3.183 123.743 120.570 -0.017 0.000 2.647 86 I HA 0.383 4.775 4.170 0.033 -0.202 0.295 86 I C -0.655 175.504 176.117 0.069 0.000 1.078 86 I CA -0.798 60.528 61.300 0.043 0.000 1.048 86 I CB 3.701 41.769 38.000 0.114 0.000 1.239 86 I HN 0.554 8.729 8.210 -0.059 0.000 0.421 87 T N 4.851 119.447 114.554 0.071 0.000 3.156 87 T HA 0.367 4.766 4.350 0.082 0.000 0.236 87 T C 1.164 175.925 174.700 0.102 0.000 0.978 87 T CA 0.021 62.174 62.100 0.088 0.000 1.240 87 T CB 1.671 70.610 68.868 0.118 0.000 0.951 87 T HN 0.830 9.098 8.240 0.047 0.000 0.420 88 M N -3.466 116.184 119.600 0.083 0.000 2.887 88 M HA -0.493 4.123 4.480 0.100 -0.076 0.175 88 M C -1.557 174.845 176.300 0.170 0.000 0.655 88 M CA 2.919 58.299 55.300 0.133 0.000 0.669 88 M CB -0.692 32.006 32.600 0.164 0.000 2.420 88 M HN -0.285 8.028 8.290 0.039 0.000 0.273 89 D N -0.959 119.497 120.400 0.094 0.000 2.304 89 D HA 0.024 4.625 4.640 -0.065 0.000 0.250 89 D C 0.611 176.905 176.300 -0.010 0.000 1.107 89 D CA -0.512 53.489 54.000 0.002 0.000 0.885 89 D CB 0.468 41.262 40.800 -0.011 0.000 1.192 89 D HN -0.611 7.672 8.370 0.093 0.142 0.436 90 N N 3.013 121.654 118.700 -0.100 0.000 2.120 90 N HA -0.312 4.404 4.740 -0.040 0.000 0.188 90 N C 1.204 176.733 175.510 0.031 0.000 1.024 90 N CA 3.220 56.236 53.050 -0.057 0.000 0.852 90 N CB -0.133 38.277 38.487 -0.127 0.000 1.003 90 N HN 0.445 8.695 8.380 -0.215 0.000 0.424 91 S N -1.538 114.156 115.700 -0.010 0.000 2.388 91 S HA -0.145 4.345 4.470 0.034 0.000 0.223 91 S C 1.700 176.323 174.600 0.039 0.000 1.034 91 S CA 2.583 60.791 58.200 0.013 0.000 0.963 91 S CB -0.350 62.833 63.200 -0.029 0.000 0.827 91 S HN 0.105 8.374 8.310 -0.068 0.000 0.481 92 N N 1.762 120.482 118.700 0.035 0.000 2.334 92 N HA -0.258 4.498 4.740 0.026 0.000 0.187 92 N C 1.622 177.180 175.510 0.080 0.000 1.016 92 N CA 2.966 56.043 53.050 0.046 0.000 0.879 92 N CB -0.364 38.148 38.487 0.042 0.000 0.965 92 N HN -0.309 8.173 8.380 0.008 -0.098 0.438 93 F N 1.650 121.585 119.950 -0.024 0.000 2.039 93 F HA -0.379 4.133 4.527 -0.025 0.000 0.294 93 F C 1.089 176.883 175.800 -0.010 0.000 1.130 93 F CA 3.902 61.888 58.000 -0.024 0.000 1.189 93 F CB -0.107 38.871 39.000 -0.037 0.000 0.983 93 F HN -0.739 7.659 8.300 0.232 0.042 0.471 94 K N -1.425 118.795 120.400 -0.301 0.000 2.063 94 K HA -0.485 3.398 4.320 -0.728 0.000 0.208 94 K C 2.543 179.000 176.600 -0.238 0.000 1.048 94 K CA 3.475 59.532 56.287 -0.384 0.000 0.928 94 K CB -0.636 31.803 32.500 -0.102 0.000 0.713 94 K HN -0.420 7.889 8.250 0.099 0.000 0.442 95 N N -0.817 117.816 118.700 -0.111 0.000 2.039 95 N HA -0.243 4.464 4.740 -0.055 0.000 0.193 95 N C 2.268 177.764 175.510 -0.024 0.000 1.044 95 N CA 2.982 56.001 53.050 -0.052 0.000 0.847 95 N CB 0.028 38.508 38.487 -0.011 0.000 1.030 95 N HN -0.545 7.794 8.380 -0.070 0.000 0.422 96 V N 0.551 120.466 119.914 0.003 0.000 2.688 96 V HA -0.414 3.881 4.120 0.291 0.000 0.256 96 V C 1.439 177.584 176.094 0.084 0.000 1.084 96 V CA 3.438 65.808 62.300 0.117 0.000 1.103 96 V CB 0.088 31.930 31.823 0.032 0.000 0.688 96 V HN -0.112 7.958 8.190 -0.017 0.110 0.480 97 L N -0.269 120.878 121.223 -0.127 0.000 1.988 97 L HA -0.371 3.893 4.340 -0.127 0.000 0.207 97 L C 2.247 179.085 176.870 -0.054 0.000 1.071 97 L CA 3.502 58.242 54.840 -0.167 0.000 0.744 97 L CB -0.189 41.631 42.059 -0.398 0.000 0.893 97 L HN -0.428 7.518 8.230 -0.225 0.149 0.433 98 K N -4.346 116.011 120.400 -0.071 0.000 2.486 98 K HA -0.159 4.136 4.320 -0.043 0.000 0.194 98 K C 0.981 177.560 176.600 -0.035 0.000 1.033 98 K CA 1.887 58.145 56.287 -0.048 0.000 1.004 98 K CB 0.045 32.509 32.500 -0.061 0.000 0.798 98 K HN -0.688 7.496 8.250 -0.110 0.000 0.495 99 N N -3.097 115.603 118.700 -0.000 0.000 2.416 99 N HA -0.072 4.591 4.740 -0.129 0.000 0.177 99 N C -0.458 174.907 175.510 -0.241 0.000 1.036 99 N CA 1.799 54.799 53.050 -0.083 0.000 0.901 99 N CB 1.277 39.754 38.487 -0.017 0.000 0.976 99 N HN -0.381 7.852 8.380 0.040 0.170 0.444 100 F N -2.230 117.686 119.950 -0.058 0.000 2.639 100 F HA 0.364 4.867 4.527 -0.040 0.000 0.339 100 F C -0.786 174.985 175.800 -0.047 0.000 1.071 100 F CA -1.538 56.434 58.000 -0.047 0.000 0.994 100 F CB 2.713 41.686 39.000 -0.044 0.000 1.341 100 F HN -0.717 7.694 8.300 0.236 0.031 0.498 101 T N -1.700 112.959 114.554 0.174 0.000 2.773 101 T HA -0.080 4.292 4.350 0.038 0.000 0.337 101 T C 0.655 175.391 174.700 0.061 0.000 1.086 101 T CA -0.768 61.377 62.100 0.076 0.000 0.998 101 T CB 0.590 69.492 68.868 0.057 0.000 1.281 101 T HN -0.113 8.279 8.240 0.253 0.000 0.525 102 N N -1.030 117.687 118.700 0.028 0.000 2.567 102 N HA -0.184 4.653 4.740 0.010 -0.091 0.195 102 N C 0.542 176.057 175.510 0.008 0.000 1.242 102 N CA 1.546 54.603 53.050 0.013 0.000 0.884 102 N CB -0.329 38.161 38.487 0.005 0.000 1.007 102 N HN 0.266 8.659 8.380 0.022 0.000 0.450 103 T N 0.163 114.727 114.554 0.016 0.000 3.144 103 T HA -0.075 4.264 4.350 -0.018 0.000 0.249 103 T C 0.666 175.347 174.700 -0.032 0.000 1.089 103 T CA 0.686 62.780 62.100 -0.009 0.000 0.989 103 T CB -0.805 68.060 68.868 -0.006 0.000 0.992 103 T HN -0.398 7.730 8.240 0.040 0.136 0.540 104 Q N 1.773 121.562 119.800 -0.018 0.000 2.488 104 Q HA -0.145 4.138 4.340 -0.096 0.000 0.211 104 Q C 0.477 176.470 176.000 -0.010 0.000 0.967 104 Q CA 2.302 58.080 55.803 -0.042 0.000 0.926 104 Q CB -1.585 27.133 28.738 -0.033 0.000 0.992 104 Q HN -0.429 7.756 8.270 0.006 0.088 0.506 105 N N -1.254 117.445 118.700 -0.002 0.000 2.519 105 N HA -0.232 4.535 4.740 0.045 0.000 0.186 105 N C 0.616 176.134 175.510 0.014 0.000 1.062 105 N CA 1.851 54.912 53.050 0.018 0.000 0.910 105 N CB -0.333 38.160 38.487 0.011 0.000 0.958 105 N HN -0.563 7.737 8.380 -0.009 0.075 0.445 106 K N -2.052 118.337 120.400 -0.019 0.000 2.417 106 K HA 0.004 4.315 4.320 -0.015 0.000 0.196 106 K C -1.324 175.299 176.600 0.037 0.000 1.023 106 K CA -0.163 56.107 56.287 -0.028 0.000 1.122 106 K CB 0.121 32.549 32.500 -0.120 0.000 0.850 106 K HN -0.686 7.468 8.250 -0.037 0.074 0.521 107 V N -0.362 119.573 119.914 0.036 0.000 2.644 107 V HA 0.169 4.440 4.120 0.037 -0.129 0.295 107 V C -0.768 175.353 176.094 0.046 0.000 1.053 107 V CA -0.994 61.335 62.300 0.048 0.000 0.987 107 V CB 1.676 33.535 31.823 0.061 0.000 1.006 107 V HN -0.585 7.434 8.190 0.031 0.189 0.472 108 L N 7.776 129.001 121.223 0.002 0.000 2.341 108 L HA 0.318 4.561 4.340 -0.163 0.000 0.267 108 L C -1.653 175.111 176.870 -0.178 0.000 1.009 108 L CA -1.025 53.738 54.840 -0.128 0.000 0.819 108 L CB 3.767 45.728 42.059 -0.163 0.000 1.323 108 L HN 0.259 8.502 8.230 0.021 0.000 0.425 109 K N 0.085 120.279 120.400 -0.344 0.000 2.259 109 K HA 0.302 4.506 4.320 -0.193 0.000 0.252 109 K C 0.437 176.796 176.600 -0.400 0.000 0.936 109 K CA -1.348 54.743 56.287 -0.327 0.000 0.810 109 K CB 2.443 34.678 32.500 -0.442 0.000 1.143 109 K HN 0.145 8.129 8.250 -0.443 0.000 0.427 110 I N 4.030 124.485 120.570 -0.191 0.000 2.928 110 I HA -0.200 3.875 4.170 -0.159 0.000 0.266 110 I C 0.222 176.286 176.117 -0.089 0.000 1.234 110 I CA 1.323 62.561 61.300 -0.104 0.000 1.483 110 I CB 0.358 38.383 38.000 0.042 0.000 1.097 110 I HN 0.716 8.871 8.210 -0.092 0.000 0.455 111 T N -3.967 110.515 114.554 -0.121 0.000 2.881 111 T HA -0.354 3.988 4.350 -0.014 0.000 0.270 111 T C 0.411 175.037 174.700 -0.123 0.000 1.068 111 T CA 2.801 64.845 62.100 -0.093 0.000 1.131 111 T CB -0.713 68.074 68.868 -0.134 0.000 0.871 111 T HN 0.009 8.111 8.240 -0.156 0.045 0.479 112 D N 0.043 120.297 120.400 -0.244 0.000 2.249 112 D HA -0.030 4.528 4.640 -0.137 0.000 0.205 112 D C 0.903 177.168 176.300 -0.059 0.000 0.962 112 D CA 2.473 56.336 54.000 -0.228 0.000 0.860 112 D CB 0.328 40.887 40.800 -0.402 0.000 0.955 112 D HN -0.754 7.373 8.370 -0.351 0.032 0.505 113 F N -1.697 118.196 119.950 -0.095 0.000 2.202 113 F HA 0.119 4.600 4.527 -0.077 0.000 0.279 113 F C 0.589 176.351 175.800 -0.063 0.000 1.077 113 F CA 0.045 57.994 58.000 -0.085 0.000 1.193 113 F CB 0.599 39.537 39.000 -0.104 0.000 1.090 113 F HN -0.875 7.157 8.300 -0.199 0.149 0.516 114 S N 0.698 116.488 115.700 0.151 0.000 2.593 114 S HA -0.102 4.386 4.470 0.031 0.000 0.300 114 S C -0.947 173.678 174.600 0.042 0.000 1.267 114 S CA -0.533 57.700 58.200 0.054 0.000 1.065 114 S CB 0.861 64.071 63.200 0.017 0.000 0.807 114 S HN -0.206 8.202 8.310 0.163 0.000 0.499 115 P HA 0.119 4.555 4.420 0.027 0.000 0.199 115 P C 0.847 178.159 177.300 0.021 0.000 1.201 115 P CA 0.855 63.969 63.100 0.023 0.000 0.880 115 P CB 0.347 32.056 31.700 0.016 0.000 0.714 116 S N -1.788 113.922 115.700 0.016 0.000 2.660 116 S HA 0.043 4.526 4.470 0.022 0.000 0.227 116 S C 0.681 175.297 174.600 0.027 0.000 0.948 116 S CA 0.610 58.822 58.200 0.020 0.000 0.948 116 S CB -0.374 62.836 63.200 0.017 0.000 0.779 116 S HN -0.014 8.303 8.310 0.011 0.000 0.487 117 L N 1.069 122.309 121.223 0.028 0.000 2.044 117 L HA -0.136 4.221 4.340 0.029 0.000 0.205 117 L C -0.174 176.751 176.870 0.092 0.000 1.075 117 L CA 0.645 55.509 54.840 0.039 0.000 0.747 117 L CB 0.420 42.480 42.059 0.001 0.000 0.903 117 L HN -0.579 7.556 8.230 0.023 0.109 0.435 118 N N -4.528 114.230 118.700 0.097 0.000 2.698 118 N HA -0.430 4.364 4.740 0.089 0.000 0.258 118 N C -1.212 174.382 175.510 0.140 0.000 0.978 118 N CA 0.693 53.800 53.050 0.096 0.000 0.777 118 N CB -1.093 37.423 38.487 0.048 0.000 0.907 118 N HN 0.002 8.428 8.380 0.077 0.000 0.543 119 Y N -2.712 117.581 120.300 -0.012 0.000 2.326 119 Y HA 0.137 4.686 4.550 -0.003 0.000 0.324 119 Y C -1.349 174.538 175.900 -0.021 0.000 1.291 119 Y CA -1.473 56.622 58.100 -0.008 0.000 1.348 119 Y CB 1.123 39.583 38.460 0.000 0.000 1.294 119 Y HN -0.517 8.031 8.280 0.445 -0.000 0.525 120 D N 0.729 120.839 120.400 -0.485 0.000 2.358 120 D HA 0.036 4.400 4.640 -0.460 0.000 0.287 120 D C -0.883 174.840 176.300 -0.962 0.000 1.181 120 D CA -1.098 52.564 54.000 -0.564 0.000 1.103 120 D CB 2.090 42.728 40.800 -0.269 0.000 1.168 120 D HN 0.205 8.458 8.370 -0.196 0.000 0.552 121 E N 1.202 121.052 120.200 -0.583 0.000 1.963 121 E HA -0.006 4.029 4.350 -0.525 0.000 0.274 121 E C -0.930 175.367 176.600 -0.505 0.000 1.061 121 E CA -0.157 55.924 56.400 -0.532 0.000 0.847 121 E CB -0.293 29.148 29.700 -0.432 0.000 1.083 121 E HN 0.234 8.335 8.360 -0.432 0.000 0.402 122 V N 3.425 123.269 119.914 -0.115 0.000 3.501 122 V HA -0.293 4.072 4.120 0.409 0.000 0.501 122 V C -2.773 173.536 176.094 0.358 0.000 0.682 122 V CA 0.213 62.638 62.300 0.208 0.000 2.051 122 V CB -0.064 31.822 31.823 0.105 0.000 2.483 122 V HN -0.243 7.907 8.190 -0.066 0.000 0.508 123 P HA 0.102 4.712 4.420 0.316 0.000 0.323 123 P C -0.824 176.632 177.300 0.259 0.000 1.435 123 P CA -0.285 63.003 63.100 0.312 0.000 0.853 123 P CB 1.087 32.913 31.700 0.210 0.000 2.066 124 D N -4.743 115.717 120.400 0.100 0.000 10.873 124 D HA -0.327 4.250 4.640 -0.104 0.000 0.355 124 D C -1.263 174.936 176.300 -0.168 0.000 3.125 124 D CA 0.661 54.601 54.000 -0.100 0.000 2.637 124 D CB -1.428 39.177 40.800 -0.324 0.000 1.188 124 D HN -0.320 8.118 8.370 0.114 0.000 0.939 125 P HA -0.094 4.301 4.420 -0.225 -0.110 0.223 125 P C 0.412 177.653 177.300 -0.098 0.000 1.151 125 P CA 1.912 64.835 63.100 -0.295 0.000 0.787 125 P CB 0.066 31.405 31.700 -0.602 0.000 0.788 126 W N -1.223 119.860 121.300 -0.361 0.000 2.465 126 W HA -0.316 4.236 4.660 -0.179 0.000 0.268 126 W C 0.077 176.390 176.519 -0.343 0.000 1.242 126 W CA 1.974 59.104 57.345 -0.358 0.000 1.248 126 W CB 0.380 29.535 29.460 -0.508 0.000 1.118 126 W HN -0.375 8.070 8.180 -0.166 -0.365 0.587 127 Y N -7.114 113.127 120.300 -0.097 0.000 2.535 127 Y HA -0.027 4.331 4.550 -0.321 0.000 0.264 127 Y C 0.268 176.092 175.900 -0.128 0.000 1.087 127 Y CA 0.790 58.789 58.100 -0.169 0.000 1.285 127 Y CB 1.346 39.778 38.460 -0.047 0.000 1.200 127 Y HN -0.468 7.754 8.280 -0.138 -0.025 0.514 128 S N -3.025 112.702 115.700 0.045 0.000 2.979 128 S HA 0.132 4.612 4.470 0.017 0.000 0.243 128 S C 0.331 174.915 174.600 -0.026 0.000 1.036 128 S CA 0.491 58.703 58.200 0.020 0.000 0.846 128 S CB 2.387 65.624 63.200 0.061 0.000 0.806 128 S HN 0.056 8.377 8.310 0.018 0.000 0.568 129 G N -0.756 108.007 108.800 -0.062 0.000 2.321 129 G HA2 -0.204 3.827 3.960 -0.093 0.000 0.174 129 G HA3 -0.204 3.730 3.960 -0.043 0.000 0.174 129 G C -1.974 172.863 174.900 -0.105 0.000 1.008 129 G CA -0.141 44.913 45.100 -0.078 0.000 0.739 129 G HN -0.520 7.686 8.290 -0.079 0.037 0.502 130 N N -1.320 117.303 118.700 -0.130 0.000 2.331 130 N HA 0.176 4.864 4.740 -0.087 0.000 0.280 130 N C -1.333 174.099 175.510 -0.130 0.000 1.155 130 N CA -1.578 51.420 53.050 -0.086 0.000 0.822 130 N CB 2.185 40.699 38.487 0.045 0.000 1.619 130 N HN -0.846 7.467 8.380 -0.111 0.000 0.476 131 F N -0.772 119.216 119.950 0.065 0.000 2.187 131 F HA -0.045 4.530 4.527 0.080 0.000 0.295 131 F C 1.587 177.443 175.800 0.092 0.000 1.091 131 F CA 2.839 60.884 58.000 0.074 0.000 1.308 131 F CB 0.399 39.435 39.000 0.061 0.000 1.030 131 F HN 0.284 8.807 8.300 0.371 0.000 0.487 132 D N -1.753 118.816 120.400 0.283 0.000 2.265 132 D HA -0.389 4.379 4.640 0.213 0.000 0.208 132 D C 1.726 178.173 176.300 0.244 0.000 0.977 132 D CA 3.254 57.384 54.000 0.217 0.000 0.871 132 D CB -0.811 40.070 40.800 0.135 0.000 0.925 132 D HN 0.293 8.849 8.370 0.309 0.000 0.485 133 E N -1.082 119.225 120.200 0.178 0.000 2.085 133 E HA -0.325 4.111 4.350 0.144 0.000 0.194 133 E C 1.782 178.468 176.600 0.143 0.000 0.994 133 E CA 3.457 59.944 56.400 0.144 0.000 0.801 133 E CB -0.545 29.218 29.700 0.104 0.000 0.743 133 E HN 0.396 8.690 8.360 0.157 0.160 0.453 134 T N 1.022 115.673 114.554 0.161 0.000 2.803 134 T HA -0.377 4.044 4.350 0.118 0.000 0.269 134 T C 1.465 176.246 174.700 0.136 0.000 1.052 134 T CA 4.429 66.616 62.100 0.146 0.000 1.136 134 T CB -0.145 68.825 68.868 0.170 0.000 0.864 134 T HN -0.385 7.850 8.240 0.169 0.106 0.467 135 Y N 3.325 123.663 120.300 0.064 0.000 2.089 135 Y HA -0.458 4.119 4.550 0.046 0.000 0.282 135 Y C 1.238 177.149 175.900 0.018 0.000 1.139 135 Y CA 3.659 61.786 58.100 0.045 0.000 1.123 135 Y CB -0.195 38.296 38.460 0.052 0.000 0.980 135 Y HN -0.379 7.942 8.280 0.316 0.150 0.493 136 K N -0.840 119.465 120.400 -0.159 0.000 2.032 136 K HA -0.341 3.618 4.320 -0.602 0.000 0.209 136 K C 2.762 179.223 176.600 -0.232 0.000 1.048 136 K CA 3.034 59.153 56.287 -0.281 0.000 0.927 136 K CB -0.419 32.078 32.500 -0.005 0.000 0.712 136 K HN -0.627 7.767 8.250 0.239 0.000 0.441 137 I N -0.816 119.669 120.570 -0.142 0.000 2.090 137 I HA -0.410 3.611 4.170 -0.248 0.000 0.236 137 I C 1.994 177.979 176.117 -0.220 0.000 1.064 137 I CA 3.075 64.249 61.300 -0.210 0.000 1.324 137 I CB -1.147 36.731 38.000 -0.203 0.000 1.044 137 I HN 0.024 8.199 8.210 -0.059 0.000 0.399 138 L N -1.073 120.061 121.223 -0.147 0.000 2.012 138 L HA -0.412 3.855 4.340 -0.121 0.000 0.210 138 L C 2.549 179.330 176.870 -0.149 0.000 1.073 138 L CA 3.451 58.221 54.840 -0.117 0.000 0.748 138 L CB -1.052 40.985 42.059 -0.037 0.000 0.891 138 L HN -0.202 7.972 8.230 -0.093 0.000 0.431 139 S N -1.165 114.410 115.700 -0.208 0.000 2.353 139 S HA -0.349 4.023 4.470 -0.163 0.000 0.222 139 S C 2.339 176.815 174.600 -0.206 0.000 1.035 139 S CA 3.808 61.867 58.200 -0.235 0.000 1.025 139 S CB -0.176 62.770 63.200 -0.423 0.000 0.902 139 S HN -0.377 7.788 8.310 -0.241 0.000 0.440 140 L N 1.064 122.152 121.223 -0.225 0.000 2.005 140 L HA -0.327 3.917 4.340 -0.161 0.000 0.207 140 L C 1.156 177.939 176.870 -0.146 0.000 1.072 140 L CA 3.594 58.330 54.840 -0.174 0.000 0.744 140 L CB -0.044 41.918 42.059 -0.162 0.000 0.895 140 L HN -0.565 7.503 8.230 -0.270 0.000 0.433 141 A N -1.456 121.273 122.820 -0.153 0.000 1.883 141 A HA -0.433 3.843 4.320 -0.072 0.000 0.217 141 A C 1.918 179.448 177.584 -0.088 0.000 1.186 141 A CA 3.367 55.336 52.037 -0.113 0.000 0.624 141 A CB -1.223 17.681 19.000 -0.160 0.000 0.822 141 A HN 0.397 8.436 8.150 -0.186 0.000 0.444 142 C N -2.841 116.393 119.300 -0.110 0.000 2.425 142 C HA -0.418 3.986 4.460 -0.093 0.000 0.277 142 C C 2.005 176.928 174.990 -0.112 0.000 1.280 142 C CA 4.427 63.381 59.018 -0.107 0.000 1.744 142 C CB -0.565 27.104 27.740 -0.117 0.000 1.989 142 C HN 0.216 8.262 8.230 -0.127 0.108 0.491 143 K N 0.466 120.790 120.400 -0.127 0.000 1.973 143 K HA -0.353 3.890 4.320 -0.129 0.000 0.212 143 K C 2.332 178.829 176.600 -0.171 0.000 1.047 143 K CA 3.260 59.464 56.287 -0.138 0.000 0.937 143 K CB -0.366 32.053 32.500 -0.134 0.000 0.721 143 K HN -0.453 7.626 8.250 -0.131 0.093 0.440 144 N N -0.409 118.172 118.700 -0.198 0.000 2.104 144 N HA -0.330 4.217 4.740 -0.323 0.000 0.190 144 N C 2.353 177.644 175.510 -0.365 0.000 1.024 144 N CA 2.739 55.597 53.050 -0.322 0.000 0.853 144 N CB -0.445 37.823 38.487 -0.365 0.000 1.008 144 N HN -0.359 7.920 8.380 -0.169 0.000 0.424 145 L N 0.006 121.116 121.223 -0.189 0.000 2.083 145 L HA -0.260 4.077 4.340 -0.005 0.000 0.209 145 L C 1.575 178.432 176.870 -0.022 0.000 1.083 145 L CA 3.205 58.027 54.840 -0.030 0.000 0.752 145 L CB -0.121 41.991 42.059 0.089 0.000 0.899 145 L HN 0.071 8.214 8.230 -0.134 0.006 0.433 146 L N -2.141 119.035 121.223 -0.078 0.000 2.093 146 L HA -0.461 3.867 4.340 -0.019 0.000 0.208 146 L C 1.898 178.684 176.870 -0.141 0.000 1.085 146 L CA 3.544 58.336 54.840 -0.079 0.000 0.755 146 L CB -0.146 41.850 42.059 -0.104 0.000 0.904 146 L HN -0.210 7.748 8.230 -0.105 0.209 0.435 147 V N -0.440 119.334 119.914 -0.233 0.000 2.237 147 V HA -0.568 3.312 4.120 -0.401 0.000 0.245 147 V C 1.932 177.766 176.094 -0.434 0.000 1.046 147 V CA 4.022 66.072 62.300 -0.417 0.000 1.007 147 V CB -0.005 31.503 31.823 -0.524 0.000 0.638 147 V HN -0.533 7.401 8.190 -0.231 0.117 0.445 148 F N -1.365 118.340 119.950 -0.407 0.000 2.171 148 F HA -0.338 4.115 4.527 -0.124 0.000 0.300 148 F C 2.304 178.014 175.800 -0.151 0.000 1.090 148 F CA 3.430 61.304 58.000 -0.210 0.000 1.293 148 F CB 0.704 39.628 39.000 -0.127 0.000 1.013 148 F HN -0.755 7.450 8.300 -0.158 0.000 0.486 149 L N -2.102 119.154 121.223 0.056 0.000 2.201 149 L HA -0.202 4.124 4.340 -0.023 0.000 0.212 149 L C 0.829 177.693 176.870 -0.009 0.000 1.105 149 L CA 2.548 57.405 54.840 0.027 0.000 0.775 149 L CB 0.116 42.246 42.059 0.119 0.000 0.913 149 L HN 0.055 8.323 8.230 0.063 0.000 0.440 150 S N -1.131 114.522 115.700 -0.077 0.000 3.122 150 S HA -0.133 4.292 4.470 -0.074 0.000 0.249 150 S C -0.589 173.933 174.600 -0.131 0.000 1.334 150 S CA -0.518 57.622 58.200 -0.101 0.000 1.251 150 S CB -1.497 61.626 63.200 -0.129 0.000 1.034 150 S HN -0.422 7.685 8.310 -0.109 0.138 0.478 151 K N 0.703 120.991 120.400 -0.186 0.000 4.868 151 K HA -0.362 3.556 4.320 -0.669 0.000 0.314 151 K C -0.943 175.419 176.600 -0.397 0.000 0.932 151 K CA 0.907 56.956 56.287 -0.398 0.000 0.998 151 K CB -1.420 30.924 32.500 -0.260 0.000 1.704 151 K HN -0.277 7.785 8.250 -0.129 0.111 0.426 152 H N 0.409 119.065 119.070 -0.690 0.000 2.486 152 H HA 0.086 4.400 4.556 -0.404 0.000 0.284 152 H C -1.331 173.649 175.328 -0.580 0.000 1.103 152 H CA -1.113 54.582 56.048 -0.588 0.000 1.089 152 H CB 0.393 29.784 29.762 -0.619 0.000 1.603 152 H HN -0.214 7.691 8.280 -0.624 0.000 0.557 153 H N -1.474 117.385 119.070 -0.353 0.000 3.436 153 H HA 0.315 4.698 4.556 -0.289 0.000 0.312 153 H C -0.748 174.486 175.328 -0.156 0.000 1.675 153 H CA -2.431 53.425 56.048 -0.320 0.000 1.361 153 H CB 1.032 30.572 29.762 -0.369 0.000 1.731 153 H HN -0.484 7.097 8.280 -1.033 0.080 0.732 154 H N -1.340 117.925 119.070 0.325 0.000 2.481 154 H HA 0.331 5.041 4.556 0.256 0.000 0.333 154 H C -0.659 174.819 175.328 0.250 0.000 1.066 154 H CA -0.705 55.493 56.048 0.250 0.000 1.209 154 H CB 0.653 30.486 29.762 0.120 0.000 1.445 154 H HN 0.295 8.169 8.280 -0.677 0.000 0.488 155 H N 3.434 122.578 119.070 0.123 0.000 2.505 155 H HA 0.130 4.510 4.556 -0.293 0.000 0.358 155 H C -1.182 174.104 175.328 -0.070 0.000 1.304 155 H CA -0.381 55.619 56.048 -0.080 0.000 1.393 155 H CB 0.828 30.599 29.762 0.015 0.000 1.591 155 H HN 0.678 9.497 8.280 0.898 0.000 0.595 156 H N 0.000 119.069 119.070 -0.002 0.000 2.539 156 H HA 0.000 4.425 4.556 -0.219 0.000 0.296 156 H CA 0.000 55.997 56.048 -0.085 0.000 1.023 156 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 156 H HN 0.000 8.154 8.280 -0.210 0.000 0.496