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 1win_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQRI SLEIMTLQPR CEDVETAEGV ALTVTGVAQV KIMTEKELLA DATA SEQUENCE VACEQFLGKN VQDIKNVVLQ TLEGHLRSIL GTLTVEQIYQ DRDQFAKLVR DATA SEQUENCE EVAAPDVGRM GIEILSFTIK DVYDKVDYLS SLGKTQTSGP SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 2.745 118.445 115.700 -0.001 0.000 2.646 2 S HA 0.252 4.721 4.470 -0.002 0.000 0.276 2 S C -0.462 174.136 174.600 -0.003 0.000 1.222 2 S CA -0.742 57.456 58.200 -0.002 0.000 1.014 2 S CB 1.241 64.440 63.200 -0.002 0.000 0.991 2 S HN -0.123 8.186 8.310 -0.001 0.000 0.533 3 S N 0.521 116.219 115.700 -0.005 0.000 2.621 3 S HA 0.185 4.652 4.470 -0.006 0.000 0.302 3 S C -0.897 173.699 174.600 -0.006 0.000 1.093 3 S CA 0.039 58.235 58.200 -0.006 0.000 1.017 3 S CB 0.982 64.177 63.200 -0.009 0.000 1.077 3 S HN 0.142 8.449 8.310 -0.005 0.000 0.517 4 G N 2.258 111.054 108.800 -0.007 0.000 2.513 4 G HA2 0.099 4.056 3.960 -0.007 0.000 0.282 4 G HA3 0.099 4.056 3.960 -0.005 0.000 0.282 4 G C -1.642 173.254 174.900 -0.007 0.000 1.397 4 G CA 0.318 45.414 45.100 -0.006 0.000 1.291 4 G HN 0.038 8.323 8.290 -0.007 0.000 0.596 5 S N 2.186 117.881 115.700 -0.008 0.000 2.677 5 S HA 0.276 4.741 4.470 -0.008 0.000 0.283 5 S C -0.452 174.143 174.600 -0.008 0.000 1.159 5 S CA -0.270 57.925 58.200 -0.009 0.000 1.001 5 S CB 2.121 65.314 63.200 -0.012 0.000 1.032 5 S HN -0.000 8.305 8.310 -0.008 0.000 0.487 6 S N 3.272 118.968 115.700 -0.006 0.000 2.560 6 S HA 0.062 4.529 4.470 -0.004 0.000 0.284 6 S C -0.015 174.582 174.600 -0.006 0.000 1.327 6 S CA 0.952 59.149 58.200 -0.005 0.000 1.055 6 S CB 0.590 63.788 63.200 -0.004 0.000 0.868 6 S HN 0.237 8.543 8.310 -0.006 0.000 0.506 7 G N 2.191 110.988 108.800 -0.005 0.000 1.980 7 G HA2 -0.067 3.891 3.960 -0.003 0.000 0.198 7 G HA3 -0.067 3.889 3.960 -0.007 0.000 0.198 7 G C -1.724 173.175 174.900 -0.003 0.000 1.587 7 G CA -0.350 44.747 45.100 -0.004 0.000 0.975 7 G HN -0.141 8.147 8.290 -0.004 0.000 0.682 8 Q N 0.467 120.268 119.800 0.000 0.000 2.241 8 Q HA 0.167 4.508 4.340 0.002 0.000 0.296 8 Q C -0.917 175.086 176.000 0.006 0.000 0.889 8 Q CA -0.303 55.502 55.803 0.003 0.000 1.089 8 Q CB 0.499 29.239 28.738 0.004 0.000 1.195 8 Q HN 0.186 8.456 8.270 0.000 0.000 0.451 9 R N -0.345 120.158 120.500 0.005 0.000 2.643 9 R HA 0.188 4.537 4.340 0.015 0.000 0.269 9 R C -1.787 174.519 176.300 0.009 0.000 1.037 9 R CA -0.650 55.456 56.100 0.010 0.000 0.894 9 R CB 1.351 31.657 30.300 0.009 0.000 1.238 9 R HN -0.563 7.633 8.270 0.002 0.076 0.459 10 I N 2.330 122.912 120.570 0.020 0.000 2.872 10 I HA -0.068 4.105 4.170 0.005 0.000 0.291 10 I C -0.686 175.435 176.117 0.006 0.000 1.216 10 I CA 0.262 61.574 61.300 0.019 0.000 1.424 10 I CB 1.111 39.145 38.000 0.058 0.000 1.351 10 I HN 0.188 8.415 8.210 0.028 0.000 0.592 11 S N 8.036 123.727 115.700 -0.014 0.000 2.665 11 S HA 0.096 4.561 4.470 -0.008 0.000 0.230 11 S C -0.207 174.382 174.600 -0.018 0.000 1.326 11 S CA -0.828 57.361 58.200 -0.018 0.000 1.055 11 S CB -0.456 62.726 63.200 -0.031 0.000 1.178 11 S HN 0.194 8.485 8.310 -0.032 0.000 0.489 12 L N 4.103 125.328 121.223 0.004 0.000 2.081 12 L HA -0.266 4.088 4.340 0.023 0.000 0.212 12 L C -0.316 176.554 176.870 -0.001 0.000 1.080 12 L CA 1.873 56.721 54.840 0.013 0.000 0.754 12 L CB 0.441 42.515 42.059 0.025 0.000 0.893 12 L HN 0.045 8.281 8.230 0.010 0.000 0.433 13 E N -2.191 118.005 120.200 -0.007 0.000 2.680 13 E HA -0.305 4.041 4.350 -0.006 0.000 0.278 13 E C 0.165 176.753 176.600 -0.019 0.000 1.018 13 E CA 0.818 57.212 56.400 -0.011 0.000 0.991 13 E CB 0.141 29.832 29.700 -0.014 0.000 1.006 13 E HN -0.122 8.220 8.360 -0.005 0.015 0.464 14 I N 1.805 122.364 120.570 -0.018 0.000 2.826 14 I HA -0.351 3.868 4.170 -0.022 -0.062 0.295 14 I C 0.644 176.739 176.117 -0.037 0.000 1.213 14 I CA 1.456 62.741 61.300 -0.024 0.000 1.436 14 I CB -0.113 37.874 38.000 -0.022 0.000 1.348 14 I HN 0.260 8.462 8.210 -0.013 0.000 0.570 15 M N 8.815 128.386 119.600 -0.048 0.000 2.238 15 M HA 0.300 4.745 4.480 -0.058 0.000 0.350 15 M C -0.907 175.354 176.300 -0.066 0.000 1.138 15 M CA -0.507 54.756 55.300 -0.062 0.000 1.040 15 M CB 2.615 35.165 32.600 -0.082 0.000 1.639 15 M HN 0.617 8.784 8.290 -0.045 0.096 0.451 16 T N 6.958 121.473 114.554 -0.066 0.000 2.832 16 T HA 0.176 4.475 4.350 -0.084 0.000 0.313 16 T C -1.117 173.533 174.700 -0.083 0.000 1.035 16 T CA 0.296 62.351 62.100 -0.074 0.000 0.950 16 T CB -0.225 68.606 68.868 -0.060 0.000 0.984 16 T HN 0.317 8.521 8.240 -0.060 0.000 0.486 17 L N 7.582 128.741 121.223 -0.107 0.000 2.296 17 L HA 0.263 4.552 4.340 -0.084 0.000 0.286 17 L C -1.258 175.526 176.870 -0.143 0.000 1.023 17 L CA -1.044 53.731 54.840 -0.108 0.000 0.812 17 L CB 1.357 43.355 42.059 -0.101 0.000 1.223 17 L HN -0.259 7.898 8.230 -0.122 0.000 0.421 18 Q N 2.807 122.544 119.800 -0.104 0.000 2.466 18 Q HA 0.372 4.612 4.340 -0.165 0.000 0.242 18 Q C -2.106 173.853 176.000 -0.068 0.000 1.046 18 Q CA -3.041 52.700 55.803 -0.103 0.000 0.841 18 Q CB 0.404 29.109 28.738 -0.054 0.000 1.193 18 Q HN 0.521 8.746 8.270 -0.075 0.000 0.508 19 P HA 0.020 4.442 4.420 0.005 0.000 0.266 19 P C -1.520 175.809 177.300 0.048 0.000 1.419 19 P CA -0.078 63.025 63.100 0.005 0.000 1.112 19 P CB -0.526 31.216 31.700 0.071 0.000 1.438 20 R N 1.184 121.703 120.500 0.031 0.000 2.664 20 R HA 0.267 4.848 4.340 0.050 -0.211 0.286 20 R C -1.225 175.092 176.300 0.027 0.000 0.967 20 R CA -1.430 54.692 56.100 0.035 0.000 0.933 20 R CB 2.391 32.709 30.300 0.030 0.000 1.146 20 R HN -0.408 7.872 8.270 0.016 0.000 0.468 21 C N 2.137 121.447 119.300 0.017 0.000 2.888 21 C HA 0.231 4.697 4.460 0.010 0.000 0.308 21 C C -2.079 172.898 174.990 -0.022 0.000 1.213 21 C CA -1.008 58.015 59.018 0.008 0.000 1.461 21 C CB 3.018 30.773 27.740 0.026 0.000 1.934 21 C HN 0.651 8.888 8.230 0.010 0.000 0.474 22 E N 4.581 124.771 120.200 -0.016 0.000 2.293 22 E HA 0.217 4.534 4.350 -0.056 0.000 0.270 22 E C -1.222 175.369 176.600 -0.016 0.000 0.879 22 E CA -1.138 55.247 56.400 -0.026 0.000 0.756 22 E CB 2.915 32.612 29.700 -0.006 0.000 1.208 22 E HN 0.241 8.598 8.360 -0.005 0.000 0.428 23 D N 0.440 120.828 120.400 -0.020 0.000 2.760 23 D HA -0.260 4.372 4.640 -0.014 0.000 0.244 23 D C -0.902 175.386 176.300 -0.020 0.000 1.096 23 D CA 1.195 55.186 54.000 -0.015 0.000 0.716 23 D CB -0.393 40.404 40.800 -0.005 0.000 1.075 23 D HN 0.217 8.569 8.370 -0.030 0.000 0.434 24 V N -5.264 114.634 119.914 -0.028 0.000 2.250 24 V HA 0.398 4.506 4.120 -0.021 0.000 0.268 24 V C -0.580 175.489 176.094 -0.043 0.000 1.043 24 V CA -2.037 60.246 62.300 -0.028 0.000 0.814 24 V CB 0.173 31.985 31.823 -0.018 0.000 1.072 24 V HN -0.796 7.373 8.190 -0.036 0.000 0.451 25 E N 8.588 128.763 120.200 -0.042 0.000 2.585 25 E HA -0.234 4.223 4.350 -0.063 -0.144 0.252 25 E C 0.424 176.988 176.600 -0.061 0.000 0.981 25 E CA 0.732 57.099 56.400 -0.055 0.000 0.943 25 E CB -0.552 29.116 29.700 -0.053 0.000 0.923 25 E HN 0.413 8.752 8.360 -0.035 0.000 0.486 26 T N 2.037 116.545 114.554 -0.076 0.000 2.619 26 T HA -0.206 4.242 4.350 -0.098 -0.156 0.330 26 T C 0.641 175.299 174.700 -0.070 0.000 1.037 26 T CA 0.017 62.064 62.100 -0.089 0.000 1.005 26 T CB 1.123 69.928 68.868 -0.105 0.000 1.084 26 T HN 0.254 8.357 8.240 -0.079 0.090 0.521 27 A N 0.087 122.864 122.820 -0.071 0.000 1.869 27 A HA -0.278 4.129 4.320 -0.044 -0.113 0.218 27 A C 1.325 178.882 177.584 -0.045 0.000 1.203 27 A CA 2.596 54.602 52.037 -0.051 0.000 0.638 27 A CB -0.358 18.612 19.000 -0.049 0.000 0.831 27 A HN -0.193 7.799 8.150 -0.089 0.104 0.450 28 E N -2.688 117.484 120.200 -0.046 0.000 2.038 28 E HA -0.213 4.117 4.350 -0.034 0.000 0.195 28 E C 1.097 177.663 176.600 -0.057 0.000 1.000 28 E CA 0.686 57.060 56.400 -0.043 0.000 0.803 28 E CB 0.319 29.998 29.700 -0.036 0.000 0.750 28 E HN -0.103 8.227 8.360 -0.049 0.000 0.448 29 G N -1.082 107.673 108.800 -0.074 0.000 2.500 29 G HA2 -0.128 3.789 3.960 -0.071 0.000 0.227 29 G HA3 -0.128 3.782 3.960 -0.083 0.000 0.227 29 G C -1.795 173.030 174.900 -0.126 0.000 1.157 29 G CA -0.540 44.508 45.100 -0.086 0.000 0.945 29 G HN -0.544 7.702 8.290 -0.075 0.000 0.518 30 V N 1.497 121.338 119.914 -0.121 0.000 2.407 30 V HA 0.146 4.146 4.120 -0.199 0.000 0.291 30 V C -1.087 174.957 176.094 -0.083 0.000 1.018 30 V CA -1.172 61.040 62.300 -0.147 0.000 0.842 30 V CB 1.963 33.695 31.823 -0.152 0.000 0.996 30 V HN -0.762 7.430 8.190 -0.095 -0.059 0.426 31 A N 8.962 131.740 122.820 -0.070 0.000 2.484 31 A HA 0.121 4.540 4.320 -0.048 -0.128 0.268 31 A C -1.436 176.134 177.584 -0.023 0.000 1.114 31 A CA 0.367 52.379 52.037 -0.042 0.000 0.780 31 A CB -0.201 18.781 19.000 -0.030 0.000 1.061 31 A HN 0.484 8.582 8.150 -0.087 0.000 0.505 32 L N 2.420 123.617 121.223 -0.043 0.000 2.303 32 L HA 0.330 4.667 4.340 -0.006 0.000 0.266 32 L C -0.859 175.950 176.870 -0.102 0.000 1.011 32 L CA -1.249 53.560 54.840 -0.052 0.000 0.818 32 L CB 3.685 45.692 42.059 -0.086 0.000 1.326 32 L HN -0.455 7.741 8.230 -0.057 0.000 0.435 33 T N 3.429 117.870 114.554 -0.188 0.000 2.864 33 T HA 0.347 4.712 4.350 -0.222 -0.148 0.310 33 T C -1.267 173.175 174.700 -0.429 0.000 1.040 33 T CA 0.008 61.894 62.100 -0.356 0.000 0.977 33 T CB 0.593 69.093 68.868 -0.614 0.000 0.976 33 T HN 0.745 8.798 8.240 -0.159 0.091 0.459 34 V N 8.260 128.047 119.914 -0.211 0.000 2.384 34 V HA 0.251 4.433 4.120 -0.113 -0.130 0.287 34 V C -0.405 175.671 176.094 -0.030 0.000 1.020 34 V CA -1.093 61.155 62.300 -0.087 0.000 0.850 34 V CB 2.053 33.914 31.823 0.064 0.000 0.987 34 V HN 0.004 8.109 8.190 -0.141 0.000 0.436 35 T N 8.781 123.343 114.554 0.013 0.000 2.770 35 T HA -0.121 4.257 4.350 0.046 0.000 0.258 35 T C 0.384 175.128 174.700 0.074 0.000 1.039 35 T CA 3.786 65.925 62.100 0.065 0.000 1.143 35 T CB 0.399 69.344 68.868 0.129 0.000 0.866 35 T HN 0.702 8.957 8.240 0.025 0.000 0.428 36 G N 0.698 109.561 108.800 0.105 0.000 2.797 36 G HA2 -0.336 3.729 3.960 0.175 0.000 0.686 36 G HA3 -0.336 3.856 3.960 0.165 -0.133 0.686 36 G C -1.641 173.270 174.900 0.017 0.000 1.452 36 G CA -0.137 45.038 45.100 0.125 0.000 0.986 36 G HN -0.290 8.071 8.290 0.118 0.000 0.595 37 V N 2.075 121.955 119.914 -0.056 0.000 2.697 37 V HA 0.052 4.067 4.120 -0.174 0.000 0.300 37 V C -2.715 173.160 176.094 -0.365 0.000 1.115 37 V CA -0.198 62.003 62.300 -0.165 0.000 0.912 37 V CB 3.543 35.329 31.823 -0.060 0.000 1.024 37 V HN 0.649 8.761 8.190 0.025 0.093 0.431 38 A N 6.369 128.895 122.820 -0.489 0.000 2.556 38 A HA 0.592 4.725 4.320 -0.426 -0.069 0.294 38 A C -3.195 174.211 177.584 -0.297 0.000 1.091 38 A CA -1.508 50.191 52.037 -0.563 0.000 0.704 38 A CB 4.169 22.462 19.000 -1.179 0.000 1.300 38 A HN 0.254 8.174 8.150 -0.384 0.000 0.406 39 Q N 0.363 120.045 119.800 -0.197 0.000 2.309 39 Q HA 0.522 4.790 4.340 -0.119 0.000 0.264 39 Q C -1.853 174.094 176.000 -0.089 0.000 1.008 39 Q CA -0.978 54.754 55.803 -0.117 0.000 0.853 39 Q CB 3.792 32.485 28.738 -0.075 0.000 1.314 39 Q HN -0.050 8.108 8.270 -0.186 0.000 0.448 40 V N 3.760 123.632 119.914 -0.071 0.000 3.130 40 V HA 0.570 4.672 4.120 -0.030 0.000 0.310 40 V C -2.896 173.179 176.094 -0.032 0.000 1.158 40 V CA -2.560 59.714 62.300 -0.044 0.000 1.029 40 V CB 4.620 36.417 31.823 -0.044 0.000 1.057 40 V HN 1.043 9.188 8.190 -0.075 0.000 0.436 41 K N 0.053 120.446 120.400 -0.012 0.000 2.551 41 K HA 0.398 4.709 4.320 -0.016 0.000 0.269 41 K C -1.936 174.678 176.600 0.023 0.000 0.949 41 K CA -1.253 55.032 56.287 -0.003 0.000 0.849 41 K CB 3.432 35.932 32.500 -0.001 0.000 1.411 41 K HN -0.409 7.840 8.250 -0.001 0.000 0.432 42 I N 0.573 121.164 120.570 0.036 0.000 2.754 42 I HA -0.155 4.088 4.170 0.122 0.000 0.285 42 I C 0.034 176.191 176.117 0.067 0.000 1.166 42 I CA 0.125 61.477 61.300 0.086 0.000 1.417 42 I CB -0.180 37.888 38.000 0.113 0.000 1.382 42 I HN 0.001 8.223 8.210 0.020 0.000 0.588 43 M N 6.118 125.764 119.600 0.076 0.000 2.528 43 M HA 0.178 4.680 4.480 0.037 0.000 0.318 43 M C -1.158 175.165 176.300 0.038 0.000 1.195 43 M CA -0.348 54.980 55.300 0.047 0.000 1.000 43 M CB 2.191 34.816 32.600 0.041 0.000 1.615 43 M HN -0.112 8.242 8.290 0.106 0.000 0.469 44 T N 1.147 115.715 114.554 0.024 0.000 2.918 44 T HA 0.203 4.564 4.350 0.018 0.000 0.286 44 T C -0.916 173.789 174.700 0.009 0.000 1.026 44 T CA -0.706 61.404 62.100 0.017 0.000 1.031 44 T CB 1.604 70.481 68.868 0.015 0.000 1.046 44 T HN -0.039 8.215 8.240 0.022 0.000 0.479 45 E N 3.024 123.225 120.200 0.003 0.000 2.316 45 E HA 0.114 4.464 4.350 0.000 0.000 0.254 45 E C -0.973 175.625 176.600 -0.002 0.000 0.902 45 E CA -0.778 55.621 56.400 -0.001 0.000 0.801 45 E CB 1.928 31.624 29.700 -0.008 0.000 1.270 45 E HN 0.118 8.480 8.360 0.003 0.000 0.414 46 K N 3.358 123.758 120.400 -0.001 0.000 2.362 46 K HA -0.276 4.044 4.320 -0.000 0.000 0.202 46 K C 0.654 177.252 176.600 -0.003 0.000 1.045 46 K CA 2.039 58.326 56.287 -0.001 0.000 0.936 46 K CB 0.077 32.577 32.500 -0.000 0.000 0.747 46 K HN 0.495 8.745 8.250 0.000 0.000 0.467 47 E N -3.369 116.828 120.200 -0.005 0.000 2.034 47 E HA -0.089 4.257 4.350 -0.006 0.000 0.192 47 E C -0.537 176.057 176.600 -0.009 0.000 0.963 47 E CA 0.964 57.360 56.400 -0.007 0.000 0.831 47 E CB 1.082 30.778 29.700 -0.007 0.000 0.801 47 E HN 0.024 8.317 8.360 -0.005 0.063 0.463 48 L N -1.432 119.784 121.223 -0.013 0.000 2.737 48 L HA 0.149 4.479 4.340 -0.016 0.000 0.261 48 L C -1.477 175.378 176.870 -0.026 0.000 0.949 48 L CA 0.701 55.530 54.840 -0.018 0.000 0.952 48 L CB 1.707 43.754 42.059 -0.019 0.000 1.337 48 L HN -0.063 8.159 8.230 -0.013 0.000 0.430 49 L N 6.711 127.917 121.223 -0.029 0.000 2.851 49 L HA 0.320 4.634 4.340 -0.043 0.000 0.237 49 L C 0.270 177.097 176.870 -0.072 0.000 1.257 49 L CA -1.158 53.657 54.840 -0.042 0.000 1.061 49 L CB -0.759 41.284 42.059 -0.027 0.000 1.372 49 L HN 0.445 8.661 8.230 -0.023 0.000 0.493 50 A N 0.250 123.031 122.820 -0.065 0.000 2.172 50 A HA -0.120 4.151 4.320 -0.082 0.000 0.216 50 A C 1.873 179.387 177.584 -0.117 0.000 1.154 50 A CA 2.710 54.699 52.037 -0.079 0.000 0.701 50 A CB -0.971 17.997 19.000 -0.055 0.000 0.789 50 A HN 0.199 8.215 8.150 -0.049 0.105 0.465 51 V N -2.738 117.105 119.914 -0.118 0.000 2.548 51 V HA -0.278 3.771 4.120 -0.119 0.000 0.249 51 V C -0.090 175.850 176.094 -0.256 0.000 1.055 51 V CA 2.055 64.271 62.300 -0.139 0.000 1.065 51 V CB -0.480 31.287 31.823 -0.094 0.000 0.681 51 V HN 0.042 8.102 8.190 -0.094 0.073 0.462 52 A N -2.674 119.947 122.820 -0.332 0.000 2.055 52 A HA 0.091 3.843 4.320 -0.947 0.000 0.205 52 A C 1.783 178.843 177.584 -0.873 0.000 1.235 52 A CA 1.273 52.877 52.037 -0.722 0.000 0.822 52 A CB 0.544 19.298 19.000 -0.410 0.000 0.903 52 A HN -0.638 7.376 8.150 -0.226 0.000 0.473 53 C N -1.459 117.629 119.300 -0.353 0.000 2.442 53 C HA -0.483 3.931 4.460 -0.077 0.000 0.279 53 C C 1.529 176.425 174.990 -0.157 0.000 1.237 53 C CA 5.586 64.503 59.018 -0.168 0.000 1.722 53 C CB 0.258 27.956 27.740 -0.070 0.000 2.056 53 C HN 0.584 8.667 8.230 -0.245 0.000 0.469 54 E N -0.514 119.594 120.200 -0.153 0.000 2.265 54 E HA -0.364 3.954 4.350 -0.053 0.000 0.196 54 E C 0.588 177.119 176.600 -0.115 0.000 0.996 54 E CA 2.454 58.794 56.400 -0.099 0.000 0.832 54 E CB -0.509 29.143 29.700 -0.081 0.000 0.756 54 E HN -0.469 7.797 8.360 -0.157 0.000 0.491 55 Q N -3.026 116.617 119.800 -0.261 0.000 2.378 55 Q HA -0.116 4.169 4.340 -0.090 0.000 0.205 55 Q C 0.463 176.471 176.000 0.013 0.000 0.954 55 Q CA 2.026 57.692 55.803 -0.228 0.000 0.901 55 Q CB 0.144 28.633 28.738 -0.415 0.000 0.981 55 Q HN 0.244 8.143 8.270 -0.387 0.138 0.483 56 F N -4.761 115.189 119.950 -0.001 0.000 2.727 56 F HA 0.134 4.660 4.527 -0.002 0.000 0.302 56 F C 0.285 176.084 175.800 -0.002 0.000 1.107 56 F CA -1.879 56.120 58.000 -0.002 0.000 1.277 56 F CB 1.338 40.337 39.000 -0.002 0.000 1.079 56 F HN -0.674 7.324 8.300 -0.202 0.181 0.594 57 L N -0.105 121.202 121.223 0.140 0.000 2.418 57 L HA -0.213 4.181 4.340 0.090 0.000 0.274 57 L C 0.517 177.424 176.870 0.062 0.000 1.135 57 L CA 1.417 56.305 54.840 0.080 0.000 0.870 57 L CB -0.274 41.807 42.059 0.036 0.000 1.154 57 L HN 0.027 8.114 8.230 0.075 0.188 0.462 58 G N 1.543 110.376 108.800 0.054 0.000 2.345 58 G HA2 -0.278 3.700 3.960 0.030 0.000 0.218 58 G HA3 -0.278 3.703 3.960 0.035 0.000 0.218 58 G C -0.256 174.668 174.900 0.041 0.000 1.058 58 G CA -0.371 44.753 45.100 0.039 0.000 0.632 58 G HN 0.234 8.557 8.290 0.056 0.000 0.508 59 K N 2.641 123.076 120.400 0.059 0.000 2.233 59 K HA -0.119 4.223 4.320 0.036 0.000 0.239 59 K C -1.006 175.611 176.600 0.029 0.000 1.064 59 K CA -0.485 55.831 56.287 0.048 0.000 0.884 59 K CB 0.510 33.054 32.500 0.073 0.000 1.166 59 K HN -0.370 7.846 8.250 0.082 0.083 0.512 60 N N 0.056 118.763 118.700 0.011 0.000 2.405 60 N HA 0.225 4.964 4.740 -0.002 0.000 0.299 60 N C 1.098 176.590 175.510 -0.030 0.000 1.075 60 N CA -1.800 51.247 53.050 -0.006 0.000 0.884 60 N CB 1.393 39.876 38.487 -0.007 0.000 1.194 60 N HN -0.212 8.422 8.380 0.011 -0.247 0.491 61 V N 2.652 122.543 119.914 -0.039 0.000 2.252 61 V HA -0.604 3.460 4.120 -0.093 0.000 0.255 61 V C 1.291 177.338 176.094 -0.078 0.000 1.071 61 V CA 4.123 66.383 62.300 -0.067 0.000 1.050 61 V CB -1.173 30.618 31.823 -0.052 0.000 0.654 61 V HN 0.551 8.725 8.190 -0.026 0.000 0.448 62 Q N -1.694 118.074 119.800 -0.053 0.000 2.096 62 Q HA -0.416 3.892 4.340 -0.053 0.000 0.208 62 Q C 1.959 177.925 176.000 -0.056 0.000 0.993 62 Q CA 2.939 58.713 55.803 -0.049 0.000 0.862 62 Q CB -1.066 27.654 28.738 -0.031 0.000 0.915 62 Q HN 0.346 8.595 8.270 -0.040 -0.002 0.416 63 D N 0.830 121.203 120.400 -0.046 0.000 2.106 63 D HA -0.309 4.316 4.640 -0.026 0.000 0.191 63 D C 2.311 178.566 176.300 -0.075 0.000 0.997 63 D CA 3.117 57.095 54.000 -0.038 0.000 0.834 63 D CB -0.327 40.467 40.800 -0.010 0.000 0.956 63 D HN -0.167 8.093 8.370 -0.037 0.087 0.448 64 I N 0.751 121.235 120.570 -0.143 0.000 2.069 64 I HA -0.623 3.352 4.170 -0.325 0.000 0.237 64 I C 1.624 177.597 176.117 -0.241 0.000 1.053 64 I CA 4.106 65.219 61.300 -0.313 0.000 1.311 64 I CB -0.235 37.449 38.000 -0.528 0.000 1.030 64 I HN -0.545 7.590 8.210 -0.125 0.000 0.398 65 K N -1.375 118.913 120.400 -0.187 0.000 2.127 65 K HA -0.442 3.790 4.320 -0.147 0.000 0.208 65 K C 2.831 179.376 176.600 -0.091 0.000 1.047 65 K CA 3.471 59.679 56.287 -0.132 0.000 0.927 65 K CB -0.541 31.900 32.500 -0.099 0.000 0.716 65 K HN -0.321 7.822 8.250 -0.179 0.000 0.450 66 N N -0.206 118.450 118.700 -0.074 0.000 2.062 66 N HA -0.255 4.461 4.740 -0.039 0.000 0.191 66 N C 2.046 177.536 175.510 -0.033 0.000 1.042 66 N CA 2.736 55.760 53.050 -0.044 0.000 0.845 66 N CB -0.575 37.893 38.487 -0.031 0.000 1.024 66 N HN -0.332 7.890 8.380 -0.081 0.110 0.424 67 V N 0.835 120.732 119.914 -0.029 0.000 2.231 67 V HA -0.486 3.641 4.120 0.012 0.000 0.250 67 V C 2.230 178.328 176.094 0.006 0.000 1.058 67 V CA 4.620 66.922 62.300 0.005 0.000 1.022 67 V CB -0.310 31.541 31.823 0.048 0.000 0.640 67 V HN 0.106 8.272 8.190 -0.041 0.000 0.445 68 V N -1.023 118.880 119.914 -0.019 0.000 2.295 68 V HA -0.400 3.740 4.120 0.034 0.000 0.246 68 V C 2.413 178.504 176.094 -0.006 0.000 1.049 68 V CA 4.586 66.883 62.300 -0.005 0.000 1.024 68 V CB -0.311 31.486 31.823 -0.043 0.000 0.648 68 V HN -0.376 7.776 8.190 -0.063 0.000 0.447 69 L N -1.380 119.826 121.223 -0.029 0.000 2.043 69 L HA -0.474 3.846 4.340 -0.033 0.000 0.212 69 L C 1.518 178.383 176.870 -0.007 0.000 1.075 69 L CA 3.380 58.204 54.840 -0.027 0.000 0.752 69 L CB -0.437 41.599 42.059 -0.038 0.000 0.891 69 L HN -0.117 7.977 8.230 -0.047 0.107 0.432 70 Q N -1.351 118.443 119.800 -0.010 0.000 2.002 70 Q HA -0.513 3.818 4.340 -0.015 0.000 0.204 70 Q C 2.456 178.442 176.000 -0.024 0.000 0.988 70 Q CA 3.782 59.576 55.803 -0.015 0.000 0.843 70 Q CB -0.349 28.379 28.738 -0.017 0.000 0.908 70 Q HN 0.574 8.643 8.270 -0.013 0.194 0.420 71 T N 2.031 116.581 114.554 -0.007 0.000 2.592 71 T HA -0.385 3.907 4.350 -0.096 0.000 0.267 71 T C 2.060 176.793 174.700 0.055 0.000 1.060 71 T CA 4.367 66.463 62.100 -0.006 0.000 1.167 71 T CB -0.687 68.228 68.868 0.078 0.000 0.863 71 T HN -0.604 7.640 8.240 0.007 0.000 0.431 72 L N -0.044 121.263 121.223 0.140 0.000 1.994 72 L HA -0.395 4.179 4.340 0.390 0.000 0.208 72 L C 2.188 179.166 176.870 0.181 0.000 1.071 72 L CA 3.152 58.134 54.840 0.238 0.000 0.745 72 L CB -0.535 41.631 42.059 0.177 0.000 0.892 72 L HN -0.714 7.572 8.230 0.094 0.000 0.431 73 E N -1.005 119.247 120.200 0.086 0.000 2.026 73 E HA -0.441 3.964 4.350 0.091 0.000 0.206 73 E C 2.454 179.076 176.600 0.037 0.000 1.028 73 E CA 3.561 59.997 56.400 0.061 0.000 0.845 73 E CB -0.319 29.393 29.700 0.021 0.000 0.772 73 E HN 0.245 8.534 8.360 0.056 0.105 0.462 74 G N -2.198 106.582 108.800 -0.035 0.000 2.649 74 G HA2 -0.400 3.533 3.960 -0.045 0.000 0.220 74 G HA3 -0.400 3.460 3.960 -0.166 0.000 0.220 74 G C 1.719 176.586 174.900 -0.054 0.000 1.189 74 G CA 2.435 47.484 45.100 -0.085 0.000 0.777 74 G HN 0.262 8.524 8.290 -0.046 0.000 0.602 75 H N 2.357 121.441 119.070 0.023 0.000 2.289 75 H HA -0.330 4.229 4.556 0.005 0.000 0.294 75 H C 2.414 177.740 175.328 -0.003 0.000 1.095 75 H CA 2.728 58.779 56.048 0.005 0.000 1.256 75 H CB -0.337 29.421 29.762 -0.007 0.000 1.359 75 H HN -0.769 7.370 8.280 -0.234 0.000 0.487 76 L N -0.905 120.393 121.223 0.124 0.000 2.010 76 L HA -0.437 3.852 4.340 -0.086 0.000 0.219 76 L C 1.561 178.519 176.870 0.146 0.000 1.077 76 L CA 4.270 59.145 54.840 0.059 0.000 0.773 76 L CB -0.232 41.879 42.059 0.086 0.000 0.892 76 L HN 0.024 8.282 8.230 0.158 0.067 0.436 77 R N -2.274 118.289 120.500 0.105 0.000 2.094 77 R HA -0.483 3.913 4.340 0.093 0.000 0.239 77 R C 2.274 178.624 176.300 0.083 0.000 1.137 77 R CA 3.557 59.707 56.100 0.084 0.000 0.943 77 R CB -0.530 29.794 30.300 0.040 0.000 0.850 77 R HN -0.556 7.762 8.270 0.080 0.000 0.433 78 S N -0.825 114.922 115.700 0.078 0.000 2.365 78 S HA -0.253 4.246 4.470 0.049 0.000 0.225 78 S C 2.434 177.089 174.600 0.091 0.000 1.039 78 S CA 3.395 61.639 58.200 0.073 0.000 1.033 78 S CB -0.558 62.695 63.200 0.088 0.000 0.887 78 S HN -0.540 7.814 8.310 0.072 0.000 0.447 79 I N -0.074 120.579 120.570 0.137 0.000 2.493 79 I HA -0.306 3.938 4.170 0.123 0.000 0.254 79 I C 2.121 178.390 176.117 0.253 0.000 1.160 79 I CA 2.113 63.531 61.300 0.196 0.000 1.445 79 I CB -0.847 37.276 38.000 0.206 0.000 1.086 79 I HN 0.228 8.520 8.210 0.137 0.000 0.433 80 L N 0.222 121.587 121.223 0.236 0.000 2.179 80 L HA -0.197 3.991 4.340 -0.252 0.000 0.208 80 L C 1.857 178.690 176.870 -0.062 0.000 1.096 80 L CA 2.409 57.255 54.840 0.010 0.000 0.779 80 L CB -0.221 41.888 42.059 0.082 0.000 0.922 80 L HN 0.365 8.595 8.230 0.239 0.143 0.443 81 G N -1.763 107.034 108.800 -0.005 0.000 2.404 81 G HA2 -0.402 3.534 3.960 -0.040 0.000 0.215 81 G HA3 -0.402 3.554 3.960 -0.007 0.000 0.215 81 G C 0.351 175.231 174.900 -0.033 0.000 1.174 81 G CA 2.156 47.242 45.100 -0.023 0.000 0.780 81 G HN 0.350 8.565 8.290 0.038 0.097 0.537 82 T N 0.800 115.345 114.554 -0.016 0.000 2.995 82 T HA -0.257 4.081 4.350 -0.020 0.000 0.269 82 T C 0.232 174.905 174.700 -0.044 0.000 1.091 82 T CA 1.978 64.067 62.100 -0.019 0.000 1.128 82 T CB 0.141 69.010 68.868 0.000 0.000 0.891 82 T HN -0.772 7.472 8.240 0.007 0.000 0.492 83 L N 0.509 121.684 121.223 -0.081 0.000 2.275 83 L HA 0.169 4.450 4.340 -0.099 0.000 0.288 83 L C 0.234 177.004 176.870 -0.166 0.000 1.046 83 L CA -0.899 53.857 54.840 -0.140 0.000 0.805 83 L CB 0.911 42.823 42.059 -0.244 0.000 1.193 83 L HN -0.782 7.253 8.230 -0.077 0.149 0.426 84 T N 2.947 117.426 114.554 -0.125 0.000 2.689 84 T HA -0.073 4.294 4.350 -0.092 -0.073 0.308 84 T C 0.676 175.292 174.700 -0.140 0.000 1.021 84 T CA 0.130 62.169 62.100 -0.102 0.000 0.973 84 T CB 1.144 69.981 68.868 -0.052 0.000 1.113 84 T HN -0.280 8.098 8.240 -0.101 -0.198 0.522 85 V N 1.143 121.013 119.914 -0.074 0.000 3.041 85 V HA -0.294 3.717 4.120 -0.181 0.000 0.260 85 V C 1.310 177.419 176.094 0.026 0.000 1.105 85 V CA 3.870 66.138 62.300 -0.052 0.000 1.125 85 V CB 0.023 31.894 31.823 0.081 0.000 0.730 85 V HN 0.328 8.633 8.190 -0.034 -0.135 0.479 86 E N 0.174 120.389 120.200 0.025 0.000 2.035 86 E HA -0.106 4.337 4.350 0.155 0.000 0.191 86 E C 1.717 178.326 176.600 0.015 0.000 0.966 86 E CA 3.038 59.478 56.400 0.067 0.000 0.823 86 E CB -0.699 29.029 29.700 0.047 0.000 0.791 86 E HN 0.163 8.472 8.360 -0.004 0.049 0.459 87 Q N -0.804 118.976 119.800 -0.034 0.000 2.182 87 Q HA -0.356 4.159 4.340 -0.018 -0.186 0.213 87 Q C 2.703 178.647 176.000 -0.094 0.000 1.000 87 Q CA 3.205 58.977 55.803 -0.052 0.000 0.889 87 Q CB -0.462 28.235 28.738 -0.069 0.000 0.932 87 Q HN 0.258 8.507 8.270 -0.034 0.000 0.415 88 I N -1.812 118.629 120.570 -0.215 0.000 2.045 88 I HA -0.502 3.444 4.170 -0.374 0.000 0.233 88 I C 1.946 177.958 176.117 -0.174 0.000 1.048 88 I CA 3.624 64.708 61.300 -0.360 0.000 1.313 88 I CB 0.038 37.641 38.000 -0.662 0.000 1.043 88 I HN -0.889 7.170 8.210 -0.226 0.015 0.393 89 Y N -2.845 117.419 120.300 -0.060 0.000 2.102 89 Y HA -0.534 4.021 4.550 0.009 0.000 0.280 89 Y C 2.815 178.716 175.900 0.003 0.000 1.178 89 Y CA 2.831 60.925 58.100 -0.010 0.000 1.146 89 Y CB -0.794 37.663 38.460 -0.006 0.000 0.968 89 Y HN -0.800 7.280 8.280 -0.332 0.000 0.504 90 Q N -1.759 118.133 119.800 0.153 0.000 2.012 90 Q HA -0.313 4.081 4.340 0.090 0.000 0.211 90 Q C 1.072 177.116 176.000 0.073 0.000 1.009 90 Q CA 2.765 58.621 55.803 0.089 0.000 0.866 90 Q CB 0.517 29.287 28.738 0.053 0.000 0.945 90 Q HN -0.138 8.221 8.270 0.148 0.000 0.414 91 D N -2.290 118.144 120.400 0.057 0.000 2.412 91 D HA 0.301 4.979 4.640 0.064 0.000 0.276 91 D C -0.801 175.547 176.300 0.079 0.000 1.196 91 D CA -0.652 53.383 54.000 0.059 0.000 0.905 91 D CB -0.291 40.535 40.800 0.043 0.000 1.081 91 D HN -0.417 7.976 8.370 0.038 0.000 0.502 92 R N 1.488 122.048 120.500 0.101 0.000 2.066 92 R HA -0.367 4.141 4.340 0.174 -0.064 0.232 92 R C 1.190 177.570 176.300 0.134 0.000 1.131 92 R CA 4.101 60.287 56.100 0.144 0.000 0.955 92 R CB 0.085 30.474 30.300 0.149 0.000 0.851 92 R HN -0.430 7.901 8.270 0.102 0.000 0.432 93 D N -2.907 117.547 120.400 0.091 0.000 2.172 93 D HA -0.358 4.321 4.640 0.063 0.000 0.196 93 D C 1.864 178.185 176.300 0.036 0.000 0.999 93 D CA 3.439 57.476 54.000 0.061 0.000 0.856 93 D CB -0.463 40.367 40.800 0.050 0.000 0.934 93 D HN 0.370 8.792 8.370 0.087 0.000 0.453 94 Q N -1.122 118.708 119.800 0.050 0.000 2.020 94 Q HA -0.239 4.102 4.340 0.002 0.000 0.198 94 Q C 1.925 177.945 176.000 0.033 0.000 0.974 94 Q CA 2.789 58.611 55.803 0.031 0.000 0.829 94 Q CB -0.174 28.589 28.738 0.041 0.000 0.894 94 Q HN -0.776 7.519 8.270 0.065 0.014 0.433 95 F N 1.400 121.298 119.950 -0.087 0.000 2.063 95 F HA -0.511 3.944 4.527 -0.120 0.000 0.297 95 F C 1.188 176.861 175.800 -0.212 0.000 1.099 95 F CA 2.510 60.434 58.000 -0.126 0.000 1.220 95 F CB -0.356 38.577 39.000 -0.111 0.000 0.972 95 F HN -0.709 7.716 8.300 0.208 0.000 0.487 96 A N -2.440 120.127 122.820 -0.422 0.000 1.902 96 A HA -0.440 3.124 4.320 -1.260 0.000 0.217 96 A C 1.411 178.598 177.584 -0.661 0.000 1.181 96 A CA 3.583 55.177 52.037 -0.737 0.000 0.623 96 A CB -1.058 17.783 19.000 -0.265 0.000 0.818 96 A HN -0.140 7.945 8.150 -0.112 -0.002 0.443 97 K N -0.933 119.286 120.400 -0.301 0.000 2.103 97 K HA -0.295 3.928 4.320 -0.162 0.000 0.207 97 K C 2.360 178.816 176.600 -0.240 0.000 1.048 97 K CA 2.933 59.101 56.287 -0.199 0.000 0.930 97 K CB -0.361 32.085 32.500 -0.090 0.000 0.716 97 K HN -0.604 7.436 8.250 -0.192 0.094 0.444 98 L N -2.061 119.005 121.223 -0.263 0.000 2.044 98 L HA -0.309 3.937 4.340 -0.157 0.000 0.205 98 L C 2.032 178.708 176.870 -0.323 0.000 1.075 98 L CA 2.977 57.685 54.840 -0.219 0.000 0.747 98 L CB -0.218 41.770 42.059 -0.119 0.000 0.903 98 L HN -0.298 7.661 8.230 -0.257 0.117 0.435 99 V N -1.771 117.816 119.914 -0.545 0.000 2.380 99 V HA -0.500 3.408 4.120 -0.353 0.000 0.251 99 V C 2.146 177.982 176.094 -0.430 0.000 1.063 99 V CA 4.916 66.871 62.300 -0.575 0.000 1.055 99 V CB -0.455 30.773 31.823 -0.992 0.000 0.657 99 V HN -0.428 7.351 8.190 -0.685 0.000 0.455 100 R N -2.564 117.661 120.500 -0.459 0.000 2.127 100 R HA -0.237 4.152 4.340 0.083 0.000 0.217 100 R C 1.705 177.943 176.300 -0.104 0.000 1.074 100 R CA 3.276 59.322 56.100 -0.090 0.000 0.991 100 R CB -0.551 29.793 30.300 0.073 0.000 0.895 100 R HN -0.199 7.668 8.270 -0.646 0.015 0.450 101 E N 0.297 120.405 120.200 -0.154 0.000 2.204 101 E HA -0.204 4.099 4.350 -0.079 0.000 0.194 101 E C 1.849 178.364 176.600 -0.143 0.000 0.989 101 E CA 2.464 58.795 56.400 -0.116 0.000 0.824 101 E CB -0.248 29.389 29.700 -0.104 0.000 0.756 101 E HN -0.214 7.830 8.360 -0.208 0.191 0.477 102 V N -2.458 117.323 119.914 -0.221 0.000 2.878 102 V HA -0.215 3.785 4.120 -0.201 0.000 0.250 102 V C -0.013 175.799 176.094 -0.471 0.000 1.075 102 V CA 1.709 63.829 62.300 -0.299 0.000 1.096 102 V CB 0.491 32.119 31.823 -0.325 0.000 0.724 102 V HN 0.149 8.169 8.190 -0.245 0.024 0.467 103 A N -2.116 120.425 122.820 -0.464 0.000 1.984 103 A HA -0.047 3.968 4.320 -0.509 0.000 0.214 103 A C 1.290 178.831 177.584 -0.071 0.000 1.173 103 A CA 1.698 53.539 52.037 -0.325 0.000 0.673 103 A CB 0.146 19.126 19.000 -0.032 0.000 0.830 103 A HN -0.703 7.153 8.150 -0.343 0.088 0.453 104 A N 0.391 123.175 122.820 -0.059 0.000 1.859 104 A HA -0.243 4.086 4.320 0.016 0.000 0.218 104 A C -1.252 176.327 177.584 -0.009 0.000 1.209 104 A CA 4.630 56.660 52.037 -0.013 0.000 0.639 104 A CB -2.511 16.479 19.000 -0.018 0.000 0.835 104 A HN 0.527 8.510 8.150 -0.092 0.112 0.450 105 P HA -0.014 4.403 4.420 -0.004 0.000 0.239 105 P C -0.541 176.762 177.300 0.005 0.000 1.184 105 P CA 1.313 64.405 63.100 -0.013 0.000 0.760 105 P CB -0.538 31.146 31.700 -0.026 0.000 0.884 106 D N -0.192 120.218 120.400 0.015 0.000 2.414 106 D HA 0.006 4.683 4.640 0.061 0.000 0.237 106 D C 2.557 178.904 176.300 0.079 0.000 0.975 106 D CA 3.033 57.075 54.000 0.070 0.000 0.917 106 D CB 1.055 41.953 40.800 0.163 0.000 1.061 106 D HN -0.263 7.856 8.370 -0.006 0.248 0.480 107 V N -2.452 117.512 119.914 0.083 0.000 2.660 107 V HA -0.376 3.800 4.120 0.093 0.000 0.257 107 V C 1.603 177.734 176.094 0.061 0.000 1.088 107 V CA 3.453 65.802 62.300 0.081 0.000 1.106 107 V CB -0.655 31.216 31.823 0.079 0.000 0.686 107 V HN 0.371 8.608 8.190 0.079 0.000 0.481 108 G N -1.583 107.244 108.800 0.044 0.000 2.501 108 G HA2 -0.306 3.673 3.960 0.032 0.000 0.220 108 G HA3 -0.306 3.668 3.960 0.024 0.000 0.220 108 G C 0.890 175.806 174.900 0.026 0.000 1.114 108 G CA 1.538 46.656 45.100 0.031 0.000 0.757 108 G HN -0.417 7.855 8.290 0.041 0.042 0.559 109 R N 0.218 120.737 120.500 0.032 0.000 2.093 109 R HA -0.196 4.153 4.340 0.014 0.000 0.224 109 R C 1.767 178.077 176.300 0.016 0.000 1.101 109 R CA 2.030 58.144 56.100 0.023 0.000 0.979 109 R CB 0.032 30.349 30.300 0.029 0.000 0.877 109 R HN 0.173 8.287 8.270 0.043 0.181 0.441 110 M N -4.542 115.078 119.600 0.033 0.000 2.435 110 M HA 0.081 4.559 4.480 -0.002 0.000 0.265 110 M C 0.214 176.518 176.300 0.006 0.000 1.104 110 M CA 1.316 56.633 55.300 0.027 0.000 1.140 110 M CB 1.379 34.031 32.600 0.088 0.000 1.372 110 M HN -0.625 7.599 8.290 0.050 0.096 0.456 111 G N -1.692 107.130 108.800 0.035 0.000 2.186 111 G HA2 -0.248 3.723 3.960 0.020 0.000 0.130 111 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.130 111 G C -2.143 172.808 174.900 0.084 0.000 1.031 111 G CA -0.270 44.848 45.100 0.031 0.000 0.697 111 G HN -0.177 8.141 8.290 0.047 0.000 0.494 112 I N -1.730 118.896 120.570 0.094 0.000 2.545 112 I HA 0.433 4.665 4.170 0.103 0.000 0.292 112 I C -1.872 174.283 176.117 0.062 0.000 1.040 112 I CA -2.388 58.970 61.300 0.098 0.000 1.068 112 I CB 2.799 40.871 38.000 0.119 0.000 1.251 112 I HN -0.465 7.793 8.210 0.081 0.000 0.424 113 E N 4.868 125.097 120.200 0.048 0.000 2.212 113 E HA 0.392 4.763 4.350 0.036 0.000 0.268 113 E C -1.376 175.241 176.600 0.027 0.000 0.902 113 E CA -2.406 54.015 56.400 0.034 0.000 0.779 113 E CB 3.782 33.498 29.700 0.027 0.000 1.172 113 E HN -0.274 8.116 8.360 0.050 0.000 0.409 114 I N 1.472 122.059 120.570 0.029 0.000 2.472 114 I HA 0.097 4.274 4.170 0.011 0.000 0.290 114 I C -0.832 175.296 176.117 0.019 0.000 1.016 114 I CA -0.442 60.873 61.300 0.025 0.000 1.348 114 I CB 0.762 38.794 38.000 0.053 0.000 1.417 114 I HN 0.255 8.484 8.210 0.032 0.000 0.521 115 L N 4.064 125.290 121.223 0.005 0.000 2.189 115 L HA 0.348 4.694 4.340 0.009 0.000 0.199 115 L C 0.676 177.555 176.870 0.015 0.000 1.074 115 L CA 0.675 55.518 54.840 0.004 0.000 0.783 115 L CB -0.342 41.712 42.059 -0.009 0.000 0.955 115 L HN 0.201 8.425 8.230 -0.010 0.000 0.460 116 S N -4.913 110.793 115.700 0.010 0.000 2.588 116 S HA 0.185 4.694 4.470 0.065 0.000 0.269 116 S C -2.407 172.226 174.600 0.055 0.000 1.157 116 S CA -0.024 58.200 58.200 0.040 0.000 0.824 116 S CB 2.354 65.567 63.200 0.021 0.000 1.126 116 S HN -0.814 7.486 8.310 -0.017 0.000 0.464 117 F N 1.113 121.042 119.950 -0.035 0.000 2.573 117 F HA 0.369 4.870 4.527 -0.044 0.000 0.316 117 F C -1.613 174.160 175.800 -0.045 0.000 1.148 117 F CA -0.609 57.362 58.000 -0.049 0.000 0.940 117 F CB 3.549 42.503 39.000 -0.076 0.000 1.214 117 F HN 0.142 8.549 8.300 0.179 0.000 0.448 118 T N 4.590 119.341 114.554 0.327 0.000 2.838 118 T HA 0.316 4.795 4.350 0.215 0.000 0.292 118 T C -1.982 172.858 174.700 0.234 0.000 1.113 118 T CA -2.106 60.129 62.100 0.225 0.000 1.008 118 T CB 3.530 72.457 68.868 0.098 0.000 1.259 118 T HN 0.870 9.056 8.240 0.086 0.106 0.520 119 I N 0.231 120.900 120.570 0.166 0.000 2.378 119 I HA 0.249 4.528 4.170 0.183 0.000 0.291 119 I C -0.719 175.473 176.117 0.125 0.000 0.992 119 I CA -1.686 59.711 61.300 0.161 0.000 1.154 119 I CB 0.427 38.531 38.000 0.173 0.000 1.315 119 I HN 0.346 8.639 8.210 0.138 0.000 0.448 120 K N 6.069 126.538 120.400 0.116 0.000 1.992 120 K HA -0.154 4.219 4.320 0.087 0.000 0.210 120 K C -0.873 175.809 176.600 0.137 0.000 1.036 120 K CA 1.764 58.115 56.287 0.105 0.000 0.946 120 K CB 0.737 33.291 32.500 0.091 0.000 0.742 120 K HN 0.419 8.820 8.250 0.119 -0.080 0.442 121 D N -4.227 116.279 120.400 0.176 0.000 2.947 121 D HA 0.120 4.891 4.640 0.219 0.000 0.224 121 D C -2.651 173.800 176.300 0.252 0.000 1.230 121 D CA -0.266 53.880 54.000 0.244 0.000 0.871 121 D CB 2.705 43.681 40.800 0.292 0.000 1.671 121 D HN -0.471 7.998 8.370 0.165 0.000 0.507 122 V N 4.094 124.173 119.914 0.274 0.000 2.357 122 V HA 0.633 4.931 4.120 -0.044 -0.205 0.281 122 V C -1.408 174.867 176.094 0.303 0.000 1.015 122 V CA -0.767 61.627 62.300 0.157 0.000 0.827 122 V CB 1.220 33.093 31.823 0.084 0.000 1.018 122 V HN 0.283 8.661 8.190 0.314 0.000 0.432 123 Y N 1.977 122.377 120.300 0.167 0.000 2.621 123 Y HA 0.490 5.159 4.550 0.198 0.000 0.334 123 Y C -1.949 174.035 175.900 0.140 0.000 1.074 123 Y CA -3.642 54.552 58.100 0.157 0.000 1.149 123 Y CB 2.741 41.260 38.460 0.097 0.000 1.302 123 Y HN 0.448 8.335 8.280 -0.654 0.000 0.501 124 D N -1.365 119.200 120.400 0.275 0.000 2.392 124 D HA 0.096 4.796 4.640 0.099 0.000 0.228 124 D C 0.391 176.811 176.300 0.199 0.000 1.074 124 D CA -1.092 53.016 54.000 0.180 0.000 0.838 124 D CB 0.627 41.543 40.800 0.194 0.000 1.067 124 D HN 0.047 8.609 8.370 0.319 0.000 0.511 125 K N 4.673 125.167 120.400 0.156 0.000 2.097 125 K HA -0.187 4.257 4.320 0.208 0.000 0.206 125 K C 1.120 177.789 176.600 0.116 0.000 1.049 125 K CA 2.645 59.024 56.287 0.154 0.000 0.933 125 K CB -0.169 32.397 32.500 0.110 0.000 0.717 125 K HN 0.099 8.404 8.250 0.092 0.000 0.442 126 V N -7.835 112.142 119.914 0.105 0.000 3.380 126 V HA 0.003 4.172 4.120 0.082 0.000 0.268 126 V C -0.305 175.866 176.094 0.128 0.000 1.168 126 V CA -0.525 61.836 62.300 0.101 0.000 1.156 126 V CB 0.093 31.969 31.823 0.088 0.000 0.785 126 V HN -0.516 7.719 8.190 0.100 0.015 0.487 127 D N -1.553 118.928 120.400 0.136 0.000 2.708 127 D HA -0.446 4.481 4.640 0.114 -0.218 0.236 127 D C -0.670 175.705 176.300 0.125 0.000 1.146 127 D CA 1.182 55.251 54.000 0.114 0.000 0.662 127 D CB -0.740 40.106 40.800 0.076 0.000 1.059 127 D HN -0.414 7.825 8.370 0.143 0.216 0.428 128 Y N -0.575 119.750 120.300 0.041 0.000 2.130 128 Y HA -0.348 4.216 4.550 0.024 0.000 0.287 128 Y C 0.279 176.194 175.900 0.026 0.000 1.124 128 Y CA 3.601 61.719 58.100 0.030 0.000 1.118 128 Y CB 0.179 38.657 38.460 0.030 0.000 0.994 128 Y HN 0.070 8.534 8.280 0.274 -0.019 0.497 129 L N -2.004 119.168 121.223 -0.085 0.000 1.989 129 L HA -0.486 3.615 4.340 -0.398 0.000 0.211 129 L C 2.266 179.036 176.870 -0.168 0.000 1.071 129 L CA 3.690 58.417 54.840 -0.189 0.000 0.749 129 L CB -0.619 41.438 42.059 -0.004 0.000 0.890 129 L HN -0.452 7.982 8.230 0.193 -0.088 0.431 130 S N -2.222 113.434 115.700 -0.073 0.000 2.368 130 S HA -0.455 3.974 4.470 -0.068 0.000 0.226 130 S C 1.875 176.425 174.600 -0.083 0.000 1.044 130 S CA 3.416 61.579 58.200 -0.061 0.000 1.062 130 S CB -0.262 62.929 63.200 -0.014 0.000 0.931 130 S HN -0.568 7.943 8.310 -0.015 -0.210 0.440 131 S N 0.273 115.919 115.700 -0.090 0.000 2.374 131 S HA -0.290 4.147 4.470 -0.055 0.000 0.227 131 S C 2.176 176.700 174.600 -0.126 0.000 1.037 131 S CA 2.642 60.789 58.200 -0.088 0.000 1.024 131 S CB 0.116 63.274 63.200 -0.070 0.000 0.861 131 S HN -0.700 7.566 8.310 -0.073 0.000 0.456 132 L N -1.528 119.567 121.223 -0.213 0.000 2.141 132 L HA -0.183 4.059 4.340 -0.164 0.000 0.209 132 L C 0.532 177.324 176.870 -0.130 0.000 1.094 132 L CA 0.565 55.284 54.840 -0.202 0.000 0.763 132 L CB 0.509 42.381 42.059 -0.313 0.000 0.908 132 L HN -0.931 7.031 8.230 -0.290 0.093 0.437 133 G N -1.038 107.690 108.800 -0.120 0.000 2.222 133 G HA2 -0.386 3.522 3.960 -0.087 0.000 0.234 133 G HA3 -0.386 3.531 3.960 -0.072 0.000 0.234 133 G C -0.710 174.143 174.900 -0.077 0.000 0.698 133 G CA 0.291 45.339 45.100 -0.087 0.000 1.094 133 G HN -0.346 7.744 8.290 -0.138 0.118 0.316 134 K N 3.041 123.392 120.400 -0.080 0.000 2.419 134 K HA -0.165 4.119 4.320 -0.059 0.000 0.282 134 K C -0.612 175.958 176.600 -0.050 0.000 1.056 134 K CA 0.709 56.958 56.287 -0.063 0.000 1.035 134 K CB -0.320 32.143 32.500 -0.062 0.000 0.921 134 K HN -0.104 8.091 8.250 -0.093 0.000 0.472 135 T N -0.275 114.255 114.554 -0.040 0.000 2.916 135 T HA 0.081 4.412 4.350 -0.032 0.000 0.305 135 T C -0.382 174.303 174.700 -0.024 0.000 1.119 135 T CA -1.114 60.967 62.100 -0.032 0.000 1.008 135 T CB 2.230 71.080 68.868 -0.030 0.000 1.129 135 T HN -0.057 8.159 8.240 -0.039 0.000 0.480 136 Q N 3.578 123.366 119.800 -0.020 0.000 2.271 136 Q HA 0.010 4.341 4.340 -0.015 0.000 0.273 136 Q C -0.035 175.956 176.000 -0.014 0.000 1.051 136 Q CA 1.067 56.861 55.803 -0.016 0.000 0.901 136 Q CB 0.378 29.108 28.738 -0.013 0.000 1.174 136 Q HN 0.375 8.633 8.270 -0.021 0.000 0.385 137 T N 0.840 115.386 114.554 -0.013 0.000 2.910 137 T HA 0.260 4.603 4.350 -0.012 0.000 0.287 137 T C -0.715 173.980 174.700 -0.009 0.000 1.050 137 T CA -1.101 60.992 62.100 -0.011 0.000 1.011 137 T CB 1.476 70.337 68.868 -0.012 0.000 1.195 137 T HN -0.075 8.158 8.240 -0.012 0.000 0.540 138 S N -0.047 115.649 115.700 -0.008 0.000 2.532 138 S HA 0.302 4.768 4.470 -0.006 0.000 0.301 138 S C -1.047 173.550 174.600 -0.005 0.000 1.083 138 S CA -0.479 57.717 58.200 -0.006 0.000 1.025 138 S CB 0.422 63.618 63.200 -0.005 0.000 1.056 138 S HN 0.195 8.500 8.310 -0.008 0.000 0.494 139 G N 3.410 112.207 108.800 -0.004 0.000 2.706 139 G HA2 0.247 4.205 3.960 -0.003 0.000 0.297 139 G HA3 0.247 4.205 3.960 -0.003 0.000 0.297 139 G C -2.965 171.934 174.900 -0.003 0.000 1.403 139 G CA -0.244 44.854 45.100 -0.003 0.000 0.954 139 G HN 0.160 8.448 8.290 -0.004 0.000 0.500 140 P HA 0.202 4.621 4.420 -0.002 0.000 0.272 140 P C -1.633 175.666 177.300 -0.001 0.000 1.230 140 P CA -0.587 62.512 63.100 -0.002 0.000 0.788 140 P CB 1.291 32.990 31.700 -0.002 0.000 0.949 141 S N -1.059 114.640 115.700 -0.001 0.000 2.546 141 S HA 0.245 4.715 4.470 -0.001 0.000 0.272 141 S C 0.546 175.146 174.600 -0.001 0.000 1.140 141 S CA -0.672 57.528 58.200 -0.001 0.000 0.920 141 S CB 2.210 65.409 63.200 -0.001 0.000 1.083 141 S HN -0.246 8.064 8.310 -0.001 0.000 0.476 142 S N 3.235 118.935 115.700 -0.000 0.000 2.338 142 S HA 0.004 4.474 4.470 -0.000 0.000 0.218 142 S C 0.643 175.243 174.600 -0.000 0.000 1.032 142 S CA 0.798 58.998 58.200 -0.000 0.000 0.999 142 S CB 0.334 63.534 63.200 -0.000 0.000 0.905 142 S HN 0.449 8.759 8.310 -0.000 0.000 0.439 143 G N 0.000 108.800 108.800 -0.000 0.000 5.446 143 G HA2 0.000 nan 3.960 nan 0.000 0.244 143 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 143 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 143 G HN 0.000 8.290 8.290 -0.000 0.000 0.925