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 2px9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSGIALSRLA QERKAWRKDH PFGFVAVPTK NPDGTMNLMN WECAIPGKKG DATA SEQUENCE TPWEGGLFKL RMLFKDDYPS SPPKCKFEPP LFHPNVYPSG TVCLSILEED DATA SEQUENCE KDWRPAITIK QILLGIQELL NEPNIQDPAQ AEAYTIYCQN RVEYEKRVRA DATA SEQUENCE QAKKFAPS 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 4.509 4.480 0.048 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 S N -0.493 115.234 115.700 0.045 0.000 2.572 2 S HA -0.080 4.422 4.470 0.053 0.000 0.267 2 S C 1.933 176.557 174.600 0.041 0.000 1.361 2 S CA 1.896 60.123 58.200 0.044 0.000 1.009 2 S CB -0.077 63.142 63.200 0.032 0.000 0.888 2 S HN 0.334 8.667 8.310 0.038 0.000 0.553 3 G N 2.620 111.444 108.800 0.039 0.000 4.039 3 G HA2 -0.446 3.532 3.960 0.030 0.000 0.220 3 G HA3 -0.446 3.532 3.960 0.029 0.000 0.220 3 G C 1.037 175.963 174.900 0.043 0.000 1.391 3 G CA 1.167 46.288 45.100 0.035 0.000 0.920 3 G HN 0.612 8.925 8.290 0.039 0.000 0.599 4 I N 4.802 125.400 120.570 0.047 0.000 2.127 4 I HA -0.538 3.655 4.170 0.038 0.000 0.241 4 I C 1.317 177.481 176.117 0.078 0.000 1.075 4 I CA 3.480 64.809 61.300 0.049 0.000 1.334 4 I CB -0.159 37.865 38.000 0.040 0.000 1.040 4 I HN -0.333 7.826 8.210 0.043 0.077 0.405 5 A N -0.572 122.318 122.820 0.117 0.000 1.908 5 A HA -0.299 4.269 4.320 0.302 -0.067 0.218 5 A C 1.940 179.618 177.584 0.157 0.000 1.181 5 A CA 3.405 55.574 52.037 0.220 0.000 0.627 5 A CB -0.880 18.264 19.000 0.239 0.000 0.818 5 A HN -0.635 7.576 8.150 0.101 0.000 0.445 6 L N -2.855 118.416 121.223 0.079 0.000 2.131 6 L HA -0.338 4.011 4.340 0.015 0.000 0.210 6 L C 2.318 179.220 176.870 0.053 0.000 1.092 6 L CA 2.959 57.824 54.840 0.042 0.000 0.759 6 L CB -0.452 41.624 42.059 0.029 0.000 0.903 6 L HN -0.030 8.244 8.230 0.073 0.000 0.435 7 S N -0.057 115.679 115.700 0.060 0.000 2.368 7 S HA -0.329 4.169 4.470 0.047 0.000 0.224 7 S C 2.027 176.669 174.600 0.071 0.000 1.029 7 S CA 4.026 62.259 58.200 0.055 0.000 0.988 7 S CB -0.366 62.859 63.200 0.043 0.000 0.838 7 S HN -0.049 8.178 8.310 0.062 0.119 0.462 8 R N 1.969 122.526 120.500 0.096 0.000 2.090 8 R HA -0.198 4.194 4.340 0.087 0.000 0.228 8 R C 1.917 178.311 176.300 0.157 0.000 1.110 8 R CA 1.951 58.124 56.100 0.122 0.000 0.973 8 R CB -0.879 29.491 30.300 0.116 0.000 0.869 8 R HN -0.647 7.606 8.270 0.104 0.079 0.440 9 L N -1.834 119.465 121.223 0.127 0.000 2.042 9 L HA -0.344 3.959 4.340 -0.062 0.000 0.210 9 L C 1.821 178.782 176.870 0.151 0.000 1.076 9 L CA 3.381 58.237 54.840 0.026 0.000 0.749 9 L CB -0.434 41.552 42.059 -0.122 0.000 0.893 9 L HN 0.371 8.574 8.230 0.131 0.105 0.432 10 A N -2.751 120.135 122.820 0.111 0.000 1.969 10 A HA -0.391 3.995 4.320 0.110 0.000 0.218 10 A C 1.581 179.242 177.584 0.129 0.000 1.169 10 A CA 2.928 55.029 52.037 0.106 0.000 0.635 10 A CB -0.845 18.193 19.000 0.064 0.000 0.810 10 A HN -0.113 8.087 8.150 0.083 0.000 0.445 11 Q N -0.969 118.904 119.800 0.122 0.000 2.079 11 Q HA -0.334 4.070 4.340 0.105 0.000 0.200 11 Q C 2.292 178.392 176.000 0.166 0.000 0.974 11 Q CA 3.254 59.130 55.803 0.120 0.000 0.840 11 Q CB -0.136 28.659 28.738 0.093 0.000 0.898 11 Q HN -0.522 7.696 8.270 0.111 0.119 0.430 12 E N -0.690 119.626 120.200 0.194 0.000 2.051 12 E HA -0.348 4.131 4.350 0.215 0.000 0.192 12 E C 2.309 179.142 176.600 0.388 0.000 0.991 12 E CA 2.948 59.491 56.400 0.239 0.000 0.799 12 E CB -0.586 29.186 29.700 0.120 0.000 0.748 12 E HN -0.034 8.352 8.360 0.174 0.079 0.449 13 R N -0.514 120.259 120.500 0.454 0.000 2.096 13 R HA -0.375 4.302 4.340 0.561 0.000 0.235 13 R C 2.376 178.857 176.300 0.300 0.000 1.127 13 R CA 3.542 59.888 56.100 0.411 0.000 0.968 13 R CB -0.154 30.251 30.300 0.174 0.000 0.861 13 R HN -0.341 8.176 8.270 0.412 0.000 0.440 14 K N -1.029 119.502 120.400 0.219 0.000 2.057 14 K HA -0.316 4.089 4.320 0.142 0.000 0.207 14 K C 2.414 179.123 176.600 0.182 0.000 1.049 14 K CA 3.035 59.420 56.287 0.164 0.000 0.931 14 K CB -0.201 32.369 32.500 0.117 0.000 0.714 14 K HN -0.405 7.879 8.250 0.206 0.089 0.440 15 A N -0.616 122.331 122.820 0.211 0.000 1.873 15 A HA -0.164 4.238 4.320 0.136 0.000 0.215 15 A C 1.424 179.163 177.584 0.259 0.000 1.186 15 A CA 2.926 55.081 52.037 0.197 0.000 0.616 15 A CB -0.880 18.233 19.000 0.188 0.000 0.823 15 A HN -0.018 8.265 8.150 0.221 0.000 0.442 16 W N -0.130 121.277 121.300 0.178 0.000 2.358 16 W HA -0.216 4.727 4.660 0.229 -0.146 0.303 16 W C 1.603 178.301 176.519 0.299 0.000 1.208 16 W CA 3.228 60.711 57.345 0.230 0.000 1.274 16 W CB 0.206 29.816 29.460 0.249 0.000 1.138 16 W HN 0.541 8.922 8.180 0.514 0.107 0.515 17 R N -1.602 119.119 120.500 0.368 0.000 2.120 17 R HA -0.344 4.170 4.340 0.290 0.000 0.234 17 R C 2.191 178.585 176.300 0.156 0.000 1.123 17 R CA 2.368 58.621 56.100 0.256 0.000 0.975 17 R CB -0.383 30.035 30.300 0.197 0.000 0.866 17 R HN 0.079 8.486 8.270 0.410 0.109 0.446 18 K N -2.365 118.098 120.400 0.105 0.000 1.991 18 K HA -0.134 4.199 4.320 0.022 0.000 0.207 18 K C 0.585 177.143 176.600 -0.070 0.000 1.045 18 K CA 1.472 57.774 56.287 0.026 0.000 0.937 18 K CB 0.903 33.423 32.500 0.033 0.000 0.720 18 K HN -0.588 7.628 8.250 0.143 0.120 0.438 19 D N -3.186 117.156 120.400 -0.096 0.000 2.896 19 D HA 0.162 4.590 4.640 -0.353 0.000 0.241 19 D C -2.244 173.853 176.300 -0.338 0.000 1.188 19 D CA -0.341 53.517 54.000 -0.238 0.000 0.879 19 D CB 2.242 42.957 40.800 -0.141 0.000 1.553 19 D HN -0.225 8.134 8.370 -0.018 0.000 0.515 20 H N -0.532 118.260 119.070 -0.463 0.000 3.064 20 H HA 0.296 4.400 4.556 -0.754 0.000 0.352 20 H C -3.033 172.028 175.328 -0.446 0.000 1.260 20 H CA -2.657 52.901 56.048 -0.816 0.000 1.160 20 H CB 0.257 28.899 29.762 -1.867 0.000 1.879 20 H HN -0.041 7.784 8.280 -0.759 0.000 0.544 21 P HA 0.063 4.458 4.420 -0.041 0.000 0.264 21 P C -1.223 176.227 177.300 0.250 0.000 1.193 21 P CA -0.291 62.767 63.100 -0.070 0.000 0.763 21 P CB 0.342 31.808 31.700 -0.390 0.000 0.810 22 F N 4.281 124.302 119.950 0.119 0.000 2.571 22 F HA -0.207 4.421 4.527 0.169 0.000 0.384 22 F C 0.804 176.781 175.800 0.296 0.000 1.058 22 F CA 1.167 59.270 58.000 0.173 0.000 1.200 22 F CB 0.724 39.775 39.000 0.085 0.000 1.077 22 F HN 0.095 8.582 8.300 0.312 0.000 0.558 23 G N 6.259 114.868 108.800 -0.317 0.000 2.259 23 G HA2 -0.322 3.330 3.960 -0.513 0.000 0.217 23 G HA3 -0.322 3.518 3.960 -0.200 0.000 0.217 23 G C -0.917 173.972 174.900 -0.017 0.000 1.001 23 G CA -0.501 44.431 45.100 -0.279 0.000 0.627 23 G HN 0.111 8.218 8.290 -0.306 0.000 0.501 24 F N 2.284 122.286 119.950 0.086 0.000 2.412 24 F HA 0.014 4.779 4.527 0.187 -0.126 0.348 24 F C 0.285 176.265 175.800 0.301 0.000 1.102 24 F CA 1.605 59.755 58.000 0.251 0.000 1.196 24 F CB 1.241 40.518 39.000 0.463 0.000 1.144 24 F HN -0.610 7.990 8.300 0.634 0.080 0.541 25 V N 2.546 122.678 119.914 0.363 0.000 2.604 25 V HA 0.222 4.525 4.120 0.304 0.000 0.305 25 V C -1.957 174.255 176.094 0.198 0.000 1.043 25 V CA -1.251 61.207 62.300 0.263 0.000 0.888 25 V CB 2.851 34.737 31.823 0.104 0.000 0.995 25 V HN 0.719 9.053 8.190 0.241 0.000 0.429 26 A N 7.071 129.980 122.820 0.148 0.000 2.480 26 A HA 0.284 4.605 4.320 0.001 0.000 0.289 26 A C -2.659 174.873 177.584 -0.087 0.000 1.044 26 A CA -0.087 51.899 52.037 -0.085 0.000 0.761 26 A CB 2.088 20.681 19.000 -0.677 0.000 1.289 26 A HN 0.326 8.651 8.150 0.292 0.000 0.401 27 V N 2.189 122.016 119.914 -0.145 0.000 2.924 27 V HA 0.497 4.224 4.120 -0.655 0.000 0.300 27 V C -3.013 172.720 176.094 -0.602 0.000 1.227 27 V CA -3.161 58.885 62.300 -0.423 0.000 0.954 27 V CB 4.045 35.743 31.823 -0.207 0.000 1.055 27 V HN -0.250 7.923 8.190 -0.029 0.000 0.429 28 P HA 0.202 4.192 4.420 -0.928 -0.127 0.270 28 P C -1.113 175.968 177.300 -0.364 0.000 1.223 28 P CA -0.336 62.217 63.100 -0.911 0.000 0.785 28 P CB 0.743 31.870 31.700 -0.955 0.000 0.923 29 T N -1.379 113.060 114.554 -0.192 0.000 2.916 29 T HA -0.152 4.144 4.350 -0.090 0.000 0.303 29 T C 0.265 174.905 174.700 -0.100 0.000 1.025 29 T CA -0.268 61.773 62.100 -0.098 0.000 1.142 29 T CB 0.718 69.567 68.868 -0.033 0.000 0.947 29 T HN 0.606 8.756 8.240 -0.148 0.000 0.544 30 K N 5.613 125.966 120.400 -0.078 0.000 2.171 30 K HA 0.002 4.275 4.320 -0.079 0.000 0.274 30 K C -0.671 175.903 176.600 -0.043 0.000 1.110 30 K CA -1.263 54.985 56.287 -0.065 0.000 0.952 30 K CB -1.276 31.191 32.500 -0.055 0.000 1.309 30 K HN 0.434 8.644 8.250 -0.067 0.000 0.414 31 N N 5.394 124.069 118.700 -0.041 0.000 2.492 31 N HA 0.022 4.750 4.740 -0.020 0.000 0.262 31 N C -1.683 173.815 175.510 -0.021 0.000 1.202 31 N CA -0.871 52.163 53.050 -0.026 0.000 0.926 31 N CB 1.142 39.615 38.487 -0.023 0.000 1.078 31 N HN -0.563 7.786 8.380 -0.052 0.000 0.454 32 P HA -0.168 4.244 4.420 -0.013 0.000 0.269 32 P C -1.007 176.286 177.300 -0.012 0.000 1.205 32 P CA 1.469 64.561 63.100 -0.012 0.000 0.780 32 P CB 0.400 32.095 31.700 -0.008 0.000 0.858 33 D N -1.343 119.050 120.400 -0.010 0.000 3.091 33 D HA -0.272 4.363 4.640 -0.008 0.000 0.216 33 D C -0.134 176.159 176.300 -0.012 0.000 1.129 33 D CA 1.160 55.154 54.000 -0.009 0.000 0.913 33 D CB -1.008 39.787 40.800 -0.008 0.000 1.101 33 D HN 0.442 8.806 8.370 -0.010 0.000 0.426 34 G N -3.835 104.956 108.800 -0.015 0.000 2.160 34 G HA2 -0.398 3.550 3.960 -0.020 0.000 0.251 34 G HA3 -0.398 3.553 3.960 -0.015 0.000 0.251 34 G C 0.052 174.939 174.900 -0.022 0.000 1.008 34 G CA 0.340 45.429 45.100 -0.018 0.000 0.724 34 G HN 0.309 8.557 8.290 -0.015 0.033 0.514 35 T N -1.770 112.770 114.554 -0.024 0.000 2.893 35 T HA 0.248 4.582 4.350 -0.027 0.000 0.279 35 T C -1.128 173.547 174.700 -0.041 0.000 0.991 35 T CA -1.924 60.160 62.100 -0.028 0.000 0.950 35 T CB 2.401 71.257 68.868 -0.021 0.000 1.223 35 T HN -0.397 7.798 8.240 -0.022 0.032 0.585 36 M N 0.312 119.883 119.600 -0.048 0.000 2.378 36 M HA 0.070 4.714 4.480 -0.076 -0.209 0.289 36 M C -1.982 174.280 176.300 -0.063 0.000 1.136 36 M CA -0.377 54.879 55.300 -0.073 0.000 0.917 36 M CB 4.011 36.548 32.600 -0.104 0.000 1.669 36 M HN -0.260 8.007 8.290 -0.039 0.000 0.461 37 N N 4.464 123.124 118.700 -0.065 0.000 2.500 37 N HA 0.275 5.004 4.740 -0.019 0.000 0.236 37 N C 0.121 175.613 175.510 -0.030 0.000 1.022 37 N CA -1.279 51.754 53.050 -0.030 0.000 0.935 37 N CB 0.227 38.712 38.487 -0.002 0.000 1.147 37 N HN 0.526 8.858 8.380 -0.080 0.000 0.512 38 L N 4.967 126.182 121.223 -0.014 0.000 2.552 38 L HA -0.107 4.235 4.340 0.004 0.000 0.227 38 L C 0.633 177.567 176.870 0.108 0.000 1.146 38 L CA 1.618 56.487 54.840 0.049 0.000 0.858 38 L CB -0.176 41.892 42.059 0.015 0.000 0.969 38 L HN 0.563 8.783 8.230 -0.017 0.000 0.451 39 M N -3.250 116.405 119.600 0.092 0.000 2.431 39 M HA -0.074 4.415 4.480 0.015 0.000 0.237 39 M C -1.881 174.638 176.300 0.365 0.000 1.130 39 M CA 1.002 56.394 55.300 0.154 0.000 1.002 39 M CB 0.147 32.803 32.600 0.094 0.000 1.524 39 M HN -0.355 8.190 8.290 0.068 -0.215 0.482 40 N N 0.574 119.516 118.700 0.402 0.000 2.571 40 N HA 0.520 5.656 4.740 0.326 -0.201 0.286 40 N C -2.561 173.195 175.510 0.410 0.000 1.138 40 N CA -0.001 53.251 53.050 0.337 0.000 0.859 40 N CB 2.910 41.481 38.487 0.141 0.000 1.414 40 N HN -0.786 7.724 8.380 0.356 0.084 0.529 41 W N 3.101 124.445 121.300 0.074 0.000 2.627 41 W HA 0.368 5.119 4.660 -0.009 -0.097 0.339 41 W C -0.848 175.649 176.519 -0.038 0.000 1.058 41 W CA -2.617 54.736 57.345 0.014 0.000 1.223 41 W CB 2.517 32.001 29.460 0.041 0.000 1.389 41 W HN 0.950 9.447 8.180 0.528 0.000 0.541 42 E N 2.454 122.736 120.200 0.137 0.000 2.267 42 E HA 0.564 5.072 4.350 0.061 -0.122 0.241 42 E C -0.456 176.178 176.600 0.057 0.000 0.950 42 E CA -0.889 55.550 56.400 0.064 0.000 0.776 42 E CB 0.272 29.985 29.700 0.021 0.000 1.207 42 E HN 0.591 8.990 8.360 0.065 0.000 0.436 43 C N 3.244 122.577 119.300 0.055 0.000 2.335 43 C HA 0.398 4.997 4.460 0.040 -0.116 0.363 43 C C -1.615 173.393 174.990 0.029 0.000 1.198 43 C CA -1.683 57.354 59.018 0.031 0.000 2.279 43 C CB 3.019 30.752 27.740 -0.012 0.000 2.334 43 C HN 0.035 8.292 8.230 0.044 0.000 0.559 44 A N 0.363 123.206 122.820 0.038 0.000 2.427 44 A HA 0.904 5.426 4.320 0.057 -0.168 0.298 44 A C -2.168 175.393 177.584 -0.039 0.000 1.036 44 A CA -1.180 50.872 52.037 0.025 0.000 0.701 44 A CB 3.161 22.166 19.000 0.009 0.000 1.250 44 A HN 1.165 9.237 8.150 0.058 0.112 0.412 45 I N 1.579 122.118 120.570 -0.051 0.000 2.418 45 I HA 0.531 4.323 4.170 -0.630 0.000 0.287 45 I C -2.240 173.766 176.117 -0.184 0.000 1.008 45 I CA -3.814 57.324 61.300 -0.270 0.000 1.104 45 I CB 3.082 41.008 38.000 -0.124 0.000 1.264 45 I HN 1.060 9.206 8.210 0.074 0.108 0.438 46 P HA 0.586 5.078 4.420 -0.239 -0.215 0.281 46 P C -0.000 177.278 177.300 -0.036 0.000 1.249 46 P CA -1.663 61.312 63.100 -0.208 0.000 0.810 46 P CB 0.871 32.438 31.700 -0.223 0.000 1.008 47 G N -0.455 108.409 108.800 0.105 0.000 2.380 47 G HA2 -0.197 3.985 3.960 0.369 0.000 0.242 47 G HA3 -0.197 4.198 3.960 0.391 -0.200 0.242 47 G C -0.854 174.151 174.900 0.174 0.000 1.298 47 G CA -0.354 44.919 45.100 0.289 0.000 0.878 47 G HN 0.029 8.313 8.290 -0.009 0.000 0.542 48 K N 3.324 123.827 120.400 0.173 0.000 2.382 48 K HA -0.054 4.361 4.320 0.157 0.000 0.275 48 K C 0.190 176.890 176.600 0.167 0.000 1.009 48 K CA 0.025 56.406 56.287 0.158 0.000 0.970 48 K CB 1.339 33.920 32.500 0.135 0.000 0.934 48 K HN 0.190 8.539 8.250 0.165 0.000 0.479 49 K N 2.576 123.064 120.400 0.148 0.000 2.451 49 K HA -0.378 4.215 4.320 0.129 -0.196 0.280 49 K C 1.000 177.677 176.600 0.129 0.000 1.020 49 K CA 1.619 57.985 56.287 0.132 0.000 1.008 49 K CB -0.883 31.689 32.500 0.120 0.000 0.917 49 K HN 0.282 8.623 8.250 0.151 0.000 0.478 50 G N 4.277 113.151 108.800 0.123 0.000 2.195 50 G HA2 -0.354 3.666 3.960 0.101 0.000 0.246 50 G HA3 -0.354 3.672 3.960 0.110 0.000 0.246 50 G C -0.452 174.535 174.900 0.145 0.000 0.984 50 G CA -0.001 45.169 45.100 0.117 0.000 0.633 50 G HN 0.582 9.309 8.290 0.119 -0.366 0.525 51 T N -1.056 113.611 114.554 0.188 0.000 2.945 51 T HA 0.546 5.037 4.350 0.235 0.000 0.286 51 T C -1.310 173.537 174.700 0.245 0.000 1.025 51 T CA -3.891 58.366 62.100 0.263 0.000 1.039 51 T CB 1.717 70.812 68.868 0.379 0.000 1.068 51 T HN -0.512 7.765 8.240 0.187 0.075 0.497 52 P HA 0.060 4.505 4.420 0.043 0.000 0.234 52 P C -0.089 177.208 177.300 -0.004 0.000 1.167 52 P CA 1.308 64.426 63.100 0.030 0.000 0.763 52 P CB -0.243 31.404 31.700 -0.089 0.000 0.835 53 W N -2.551 118.830 121.300 0.135 0.000 3.003 53 W HA 0.018 4.841 4.660 0.272 0.000 0.257 53 W C -0.375 176.261 176.519 0.194 0.000 1.308 53 W CA 0.174 57.651 57.345 0.220 0.000 1.529 53 W CB 0.059 29.643 29.460 0.207 0.000 1.115 53 W HN -0.776 7.635 8.180 0.522 0.082 0.659 54 E N -0.655 119.734 120.200 0.315 0.000 2.558 54 E HA -0.493 4.044 4.350 0.186 -0.075 0.255 54 E C 0.311 176.977 176.600 0.110 0.000 0.968 54 E CA 1.678 58.190 56.400 0.187 0.000 0.939 54 E CB 0.095 29.883 29.700 0.147 0.000 0.921 54 E HN -0.657 7.711 8.360 0.305 0.174 0.477 55 G N 4.666 113.497 108.800 0.052 0.000 2.259 55 G HA2 -0.344 3.612 3.960 -0.006 0.000 0.217 55 G HA3 -0.344 3.623 3.960 0.013 0.000 0.217 55 G C -0.996 173.858 174.900 -0.076 0.000 1.001 55 G CA -0.333 44.766 45.100 -0.001 0.000 0.627 55 G HN 0.393 8.713 8.290 0.049 0.000 0.501 56 G N -0.021 108.697 108.800 -0.137 0.000 2.348 56 G HA2 0.513 4.457 3.960 -0.270 0.000 0.312 56 G HA3 0.513 4.184 3.960 -0.540 -0.035 0.312 56 G C -2.485 171.942 174.900 -0.789 0.000 1.126 56 G CA -1.418 43.421 45.100 -0.436 0.000 0.865 56 G HN -0.400 7.801 8.290 -0.020 0.077 0.474 57 L N 4.276 125.128 121.223 -0.618 0.000 2.283 57 L HA 0.196 4.266 4.340 -0.451 0.000 0.281 57 L C -1.303 175.270 176.870 -0.495 0.000 1.033 57 L CA -0.847 53.711 54.840 -0.471 0.000 0.848 57 L CB 0.687 42.622 42.059 -0.206 0.000 1.226 57 L HN 0.395 8.280 8.230 -0.397 0.106 0.429 58 F N 5.163 125.071 119.950 -0.070 0.000 2.411 58 F HA 0.189 4.531 4.527 -0.308 0.000 0.355 58 F C -1.225 174.577 175.800 0.004 0.000 1.117 58 F CA -1.248 56.660 58.000 -0.153 0.000 1.139 58 F CB 1.032 39.885 39.000 -0.244 0.000 1.120 58 F HN 0.636 8.722 8.300 -0.357 0.000 0.493 59 K N 4.743 125.234 120.400 0.151 0.000 2.130 59 K HA 0.635 5.162 4.320 0.112 -0.140 0.268 59 K C -1.314 175.412 176.600 0.210 0.000 0.983 59 K CA -0.997 55.374 56.287 0.140 0.000 0.893 59 K CB 2.725 35.275 32.500 0.083 0.000 1.066 59 K HN 0.559 8.845 8.250 0.061 0.000 0.450 60 L N -0.338 120.935 121.223 0.083 0.000 2.409 60 L HA 0.641 5.162 4.340 0.047 -0.153 0.255 60 L C -2.694 174.138 176.870 -0.063 0.000 1.027 60 L CA -1.964 52.852 54.840 -0.041 0.000 0.834 60 L CB 3.092 44.901 42.059 -0.417 0.000 1.426 60 L HN 0.928 9.079 8.230 0.047 0.107 0.411 61 R N -0.355 120.092 120.500 -0.089 0.000 2.295 61 R HA 0.478 4.973 4.340 -0.018 -0.166 0.324 61 R C -1.392 174.823 176.300 -0.141 0.000 0.968 61 R CA -1.624 54.438 56.100 -0.064 0.000 0.837 61 R CB 2.978 33.258 30.300 -0.033 0.000 1.133 61 R HN 0.920 9.009 8.270 -0.110 0.115 0.450 62 M N 7.404 126.930 119.600 -0.123 0.000 2.063 62 M HA 0.115 4.355 4.480 -0.401 0.000 0.348 62 M C -2.092 174.006 176.300 -0.337 0.000 1.180 62 M CA -0.271 54.840 55.300 -0.315 0.000 1.059 62 M CB 1.768 34.159 32.600 -0.349 0.000 1.544 62 M HN 0.729 8.909 8.290 -0.006 0.107 0.447 63 L N 5.888 126.853 121.223 -0.431 0.000 2.275 63 L HA 0.354 4.624 4.340 -0.117 0.000 0.288 63 L C -1.115 175.436 176.870 -0.531 0.000 1.046 63 L CA -0.729 53.927 54.840 -0.307 0.000 0.805 63 L CB 0.462 42.400 42.059 -0.201 0.000 1.193 63 L HN 0.574 8.536 8.230 -0.447 0.000 0.426 64 F N 3.058 122.880 119.950 -0.214 0.000 2.541 64 F HA 0.263 4.586 4.527 -0.339 0.000 0.331 64 F C -0.132 175.574 175.800 -0.157 0.000 1.057 64 F CA -1.005 56.823 58.000 -0.286 0.000 0.975 64 F CB 2.487 41.232 39.000 -0.426 0.000 1.246 64 F HN 0.303 8.671 8.300 0.114 0.000 0.484 65 K N -0.197 120.258 120.400 0.092 0.000 2.331 65 K HA 0.315 4.665 4.320 0.049 0.000 0.238 65 K C -0.029 176.648 176.600 0.128 0.000 1.058 65 K CA -1.604 54.729 56.287 0.077 0.000 0.871 65 K CB 1.992 34.516 32.500 0.041 0.000 1.292 65 K HN -0.021 8.306 8.250 0.128 0.000 0.470 66 D N -0.749 119.708 120.400 0.094 0.000 2.277 66 D HA -0.159 4.545 4.640 0.106 0.000 0.208 66 D C 0.166 176.538 176.300 0.119 0.000 0.962 66 D CA 2.469 56.527 54.000 0.097 0.000 0.865 66 D CB -0.004 40.833 40.800 0.060 0.000 0.939 66 D HN 0.504 8.912 8.370 0.065 0.000 0.510 67 D N -3.686 116.785 120.400 0.118 0.000 2.363 67 D HA -0.117 4.575 4.640 0.087 0.000 0.220 67 D C -0.719 175.681 176.300 0.166 0.000 0.994 67 D CA 1.061 55.128 54.000 0.111 0.000 0.890 67 D CB -0.061 40.787 40.800 0.079 0.000 0.906 67 D HN 0.086 8.480 8.370 0.102 0.038 0.530 68 Y N 0.861 121.212 120.300 0.086 0.000 2.578 68 Y HA -0.182 4.513 4.550 0.173 -0.042 0.339 68 Y C -0.594 175.376 175.900 0.117 0.000 1.231 68 Y CA 0.008 58.189 58.100 0.134 0.000 1.461 68 Y CB 1.025 39.581 38.460 0.159 0.000 1.323 68 Y HN -0.911 7.370 8.280 0.311 0.186 0.590 69 P HA 0.190 3.481 4.420 -1.881 0.000 0.257 69 P C -0.850 176.436 177.300 -0.024 0.000 1.325 69 P CA 0.045 62.653 63.100 -0.820 0.000 0.850 69 P CB 0.854 32.053 31.700 -0.835 0.000 1.324 70 S N 0.813 116.552 115.700 0.065 0.000 2.402 70 S HA -0.238 4.319 4.470 0.145 0.000 0.229 70 S C 0.148 174.953 174.600 0.342 0.000 1.021 70 S CA 2.419 60.722 58.200 0.172 0.000 0.974 70 S CB 0.077 63.330 63.200 0.087 0.000 0.800 70 S HN -0.151 8.084 8.310 0.020 0.087 0.484 71 S N 1.017 116.860 115.700 0.238 0.000 2.541 71 S HA 0.374 4.873 4.470 0.048 0.000 0.283 71 S C -2.155 172.346 174.600 -0.166 0.000 1.196 71 S CA -3.060 55.185 58.200 0.075 0.000 1.062 71 S CB 0.436 63.664 63.200 0.046 0.000 1.009 71 S HN -0.642 7.670 8.310 0.208 0.122 0.502 72 P HA 0.264 3.250 4.420 -2.389 0.000 0.276 72 P C -1.932 174.936 177.300 -0.720 0.000 1.230 72 P CA -1.540 60.725 63.100 -1.393 0.000 0.776 72 P CB -0.236 30.685 31.700 -1.299 0.000 0.888 73 P HA 0.164 4.266 4.420 -0.716 -0.111 0.277 73 P C -0.733 176.171 177.300 -0.660 0.000 1.354 73 P CA -0.974 61.647 63.100 -0.798 0.000 0.891 73 P CB -0.034 30.903 31.700 -1.270 0.000 1.058 74 K N 4.875 124.978 120.400 -0.496 0.000 2.447 74 K HA -0.104 4.010 4.320 -0.344 0.000 0.281 74 K C -0.673 175.701 176.600 -0.376 0.000 1.031 74 K CA 1.078 57.143 56.287 -0.370 0.000 1.019 74 K CB 0.389 32.727 32.500 -0.270 0.000 0.918 74 K HN -0.125 7.856 8.250 -0.449 0.000 0.476 75 C N 4.663 123.759 119.300 -0.340 0.000 2.329 75 C HA 0.836 5.279 4.460 -0.343 -0.189 0.329 75 C C -0.622 174.194 174.990 -0.290 0.000 1.275 75 C CA -2.270 56.542 59.018 -0.344 0.000 1.726 75 C CB 0.869 28.374 27.740 -0.392 0.000 2.291 75 C HN 0.613 8.657 8.230 -0.309 0.000 0.514 76 K N 2.434 122.688 120.400 -0.243 0.000 2.376 76 K HA 0.591 4.982 4.320 -0.131 -0.148 0.257 76 K C -0.763 175.759 176.600 -0.131 0.000 0.939 76 K CA -1.826 54.371 56.287 -0.149 0.000 0.809 76 K CB 2.896 35.352 32.500 -0.073 0.000 1.121 76 K HN 0.794 8.905 8.250 -0.233 0.000 0.425 77 F N 4.533 124.456 119.950 -0.046 0.000 2.518 77 F HA -0.189 4.300 4.527 -0.063 0.000 0.359 77 F C -0.412 175.370 175.800 -0.029 0.000 1.118 77 F CA 1.677 59.645 58.000 -0.053 0.000 1.287 77 F CB 0.683 39.639 39.000 -0.074 0.000 1.132 77 F HN 0.673 8.910 8.300 0.062 0.100 0.587 78 E N 3.391 123.728 120.200 0.227 0.000 2.437 78 E HA 0.404 4.828 4.350 0.125 0.000 0.238 78 E C -2.337 174.335 176.600 0.120 0.000 0.969 78 E CA -2.559 53.922 56.400 0.134 0.000 0.759 78 E CB 1.239 30.993 29.700 0.090 0.000 1.283 78 E HN 0.290 8.721 8.360 0.297 0.107 0.416 79 P HA 0.303 4.799 4.420 0.127 0.000 0.281 79 P C -2.922 174.434 177.300 0.094 0.000 1.281 79 P CA -2.305 60.872 63.100 0.128 0.000 0.811 79 P CB -0.389 31.418 31.700 0.178 0.000 1.154 80 P HA -0.072 4.460 4.420 0.187 0.000 0.267 80 P C -0.669 176.631 177.300 0.000 0.000 1.200 80 P CA 0.358 63.524 63.100 0.110 0.000 0.772 80 P CB 0.296 32.076 31.700 0.134 0.000 0.855 81 L N -1.495 119.653 121.223 -0.124 0.000 2.303 81 L HA 0.274 4.676 4.340 -0.014 -0.070 0.266 81 L C 0.131 177.054 176.870 0.088 0.000 1.011 81 L CA -1.972 52.790 54.840 -0.129 0.000 0.818 81 L CB 3.065 44.805 42.059 -0.531 0.000 1.326 81 L HN -0.241 7.922 8.230 -0.112 0.000 0.435 82 F N 3.110 123.072 119.950 0.020 0.000 2.541 82 F HA -0.036 4.729 4.527 0.073 -0.194 0.347 82 F C -1.953 173.985 175.800 0.229 0.000 1.242 82 F CA -0.220 57.819 58.000 0.065 0.000 1.123 82 F CB -0.645 38.332 39.000 -0.038 0.000 1.354 82 F HN 0.313 9.251 8.300 0.266 -0.478 0.621 83 H N 7.955 126.895 119.070 -0.218 0.000 3.099 83 H HA 0.363 4.852 4.556 -0.111 0.000 0.342 83 H C -1.789 173.418 175.328 -0.202 0.000 1.054 83 H CA -2.025 53.931 56.048 -0.154 0.000 1.328 83 H CB 3.583 33.295 29.762 -0.083 0.000 1.876 83 H HN -0.595 7.771 8.280 -0.049 -0.115 0.495 84 P HA -0.093 4.336 4.420 -0.243 -0.155 0.226 84 P C -0.432 176.639 177.300 -0.381 0.000 1.146 84 P CA 1.762 64.633 63.100 -0.381 0.000 0.773 84 P CB 0.292 31.793 31.700 -0.333 0.000 0.772 85 N N -2.260 116.155 118.700 -0.476 0.000 2.238 85 N HA 0.226 4.791 4.740 -0.291 0.000 0.222 85 N C -2.018 173.432 175.510 -0.100 0.000 1.133 85 N CA -0.020 52.882 53.050 -0.247 0.000 0.854 85 N CB 1.926 40.338 38.487 -0.126 0.000 1.041 85 N HN -0.673 7.142 8.380 -0.826 0.070 0.510 86 V N -0.000 119.861 119.914 -0.089 0.000 2.443 86 V HA 0.332 4.659 4.120 0.079 -0.160 0.293 86 V C -0.756 175.314 176.094 -0.040 0.000 1.021 86 V CA -1.888 60.433 62.300 0.035 0.000 0.848 86 V CB 1.021 32.957 31.823 0.188 0.000 0.998 86 V HN -0.328 7.596 8.190 -0.156 0.172 0.424 87 Y N 6.992 127.319 120.300 0.045 0.000 2.457 87 Y HA 0.039 4.599 4.550 0.017 0.000 0.341 87 Y C 0.473 176.403 175.900 0.050 0.000 1.240 87 Y CA 0.003 58.120 58.100 0.028 0.000 1.437 87 Y CB -0.318 38.146 38.460 0.008 0.000 1.328 87 Y HN 0.462 8.882 8.280 0.233 0.000 0.588 88 P HA -0.212 4.290 4.420 0.136 0.000 0.228 88 P C -0.767 176.612 177.300 0.132 0.000 1.151 88 P CA 1.826 65.014 63.100 0.147 0.000 0.770 88 P CB -0.374 31.400 31.700 0.124 0.000 0.786 89 S N -3.592 112.192 115.700 0.141 0.000 2.470 89 S HA -0.080 4.432 4.470 0.070 0.000 0.225 89 S C 1.126 175.784 174.600 0.095 0.000 1.006 89 S CA 0.057 58.309 58.200 0.086 0.000 0.934 89 S CB 0.709 63.929 63.200 0.033 0.000 0.778 89 S HN -0.214 8.147 8.310 0.194 0.066 0.517 90 G N 1.139 110.027 108.800 0.146 0.000 2.255 90 G HA2 -0.168 3.920 3.960 0.213 0.000 0.196 90 G HA3 -0.168 3.866 3.960 0.122 0.000 0.196 90 G C -0.947 174.036 174.900 0.139 0.000 0.998 90 G CA -0.406 44.789 45.100 0.159 0.000 0.656 90 G HN 0.142 8.373 8.290 0.190 0.172 0.490 91 T N 6.885 121.518 114.554 0.132 0.000 2.793 91 T HA -0.233 4.116 4.350 -0.002 0.000 0.289 91 T C -0.345 174.481 174.700 0.209 0.000 0.956 91 T CA 3.185 65.349 62.100 0.106 0.000 1.177 91 T CB -0.059 68.825 68.868 0.028 0.000 0.897 91 T HN -0.791 7.463 8.240 0.133 0.066 0.533 92 V N 7.258 127.202 119.914 0.050 0.000 2.607 92 V HA 0.038 4.351 4.120 0.111 -0.126 0.289 92 V C -0.358 175.765 176.094 0.049 0.000 1.053 92 V CA -0.349 61.972 62.300 0.037 0.000 0.996 92 V CB 1.051 32.798 31.823 -0.127 0.000 0.995 92 V HN -0.161 7.995 8.190 -0.057 0.000 0.476 93 C N 7.687 127.020 119.300 0.054 0.000 2.351 93 C HA 0.241 4.738 4.460 0.061 0.000 0.326 93 C C -2.034 172.963 174.990 0.011 0.000 1.272 93 C CA -0.956 58.091 59.018 0.048 0.000 1.650 93 C CB 0.684 28.448 27.740 0.041 0.000 2.257 93 C HN 0.165 8.421 8.230 0.045 0.000 0.505 94 L N 6.227 127.453 121.223 0.005 0.000 2.591 94 L HA 0.238 4.586 4.340 0.013 0.000 0.257 94 L C -0.152 176.731 176.870 0.022 0.000 0.935 94 L CA -0.447 54.398 54.840 0.009 0.000 0.873 94 L CB 3.543 45.602 42.059 -0.001 0.000 1.397 94 L HN -0.094 8.139 8.230 0.005 0.000 0.414 95 S N 5.250 120.970 115.700 0.033 0.000 2.370 95 S HA -0.251 4.244 4.470 0.040 0.000 0.226 95 S C 1.246 175.896 174.600 0.083 0.000 1.033 95 S CA 3.166 61.394 58.200 0.047 0.000 1.011 95 S CB -0.099 63.126 63.200 0.042 0.000 0.852 95 S HN 0.276 8.603 8.310 0.029 0.000 0.457 96 I N -7.133 113.501 120.570 0.105 0.000 3.646 96 I HA -0.039 4.240 4.170 0.236 0.033 0.301 96 I C -0.665 175.596 176.117 0.241 0.000 1.276 96 I CA 0.736 62.161 61.300 0.208 0.000 1.254 96 I CB -0.953 37.168 38.000 0.202 0.000 1.020 96 I HN -0.266 7.982 8.210 0.080 0.010 0.473 97 L N -0.796 120.465 121.223 0.063 0.000 2.667 97 L HA 0.148 4.362 4.340 -0.210 0.000 0.232 97 L C -1.314 175.469 176.870 -0.144 0.000 1.138 97 L CA -0.482 54.295 54.840 -0.105 0.000 0.921 97 L CB 0.609 42.596 42.059 -0.120 0.000 1.180 97 L HN -0.383 7.661 8.230 0.052 0.217 0.487 98 E N -0.549 119.643 120.200 -0.013 0.000 2.241 98 E HA 0.215 4.510 4.350 -0.091 0.000 0.263 98 E C -0.855 175.813 176.600 0.113 0.000 0.882 98 E CA -0.701 55.694 56.400 -0.009 0.000 0.769 98 E CB 2.177 31.880 29.700 0.006 0.000 1.185 98 E HN -0.932 7.400 8.360 0.083 0.077 0.415 99 E N 6.299 126.559 120.200 0.099 0.000 2.058 99 E HA -0.368 4.315 4.350 0.555 0.000 0.194 99 E C -0.343 176.355 176.600 0.164 0.000 0.997 99 E CA 3.409 59.967 56.400 0.262 0.000 0.801 99 E CB 0.001 29.818 29.700 0.195 0.000 0.746 99 E HN 0.653 9.004 8.360 -0.014 0.000 0.450 100 D N -5.390 115.064 120.400 0.089 0.000 2.378 100 D HA -0.170 4.504 4.640 0.056 0.000 0.222 100 D C 0.094 176.427 176.300 0.055 0.000 0.980 100 D CA 0.967 55.002 54.000 0.058 0.000 0.907 100 D CB -0.349 40.471 40.800 0.033 0.000 0.899 100 D HN 0.180 8.589 8.370 0.065 0.000 0.527 101 K N -0.820 119.625 120.400 0.074 0.000 3.946 101 K HA 0.099 4.445 4.320 0.044 0.000 0.173 101 K C 0.480 177.123 176.600 0.072 0.000 1.146 101 K CA 0.162 56.487 56.287 0.063 0.000 1.694 101 K CB 2.008 34.543 32.500 0.058 0.000 2.333 101 K HN -0.559 7.544 8.250 0.098 0.206 0.498 102 D N -2.783 117.674 120.400 0.094 0.000 2.440 102 D HA 0.240 4.905 4.640 0.042 0.000 0.216 102 D C -1.258 175.110 176.300 0.114 0.000 1.150 102 D CA 0.193 54.238 54.000 0.076 0.000 0.832 102 D CB 1.503 42.337 40.800 0.057 0.000 0.992 102 D HN -0.258 8.177 8.370 0.108 0.000 0.502 103 W N 1.792 123.081 121.300 -0.017 0.000 2.266 103 W HA -0.136 4.512 4.660 -0.020 0.000 0.317 103 W C -2.142 174.362 176.519 -0.025 0.000 1.310 103 W CA 0.830 58.162 57.345 -0.021 0.000 1.207 103 W CB 0.487 29.935 29.460 -0.021 0.000 1.199 103 W HN -0.697 7.596 8.180 0.283 0.057 0.544 104 R N 6.625 126.552 120.500 -0.955 0.000 2.599 104 R HA 0.457 4.427 4.340 -0.616 0.000 0.295 104 R C -1.712 173.787 176.300 -1.335 0.000 0.963 104 R CA -3.038 52.542 56.100 -0.866 0.000 0.883 104 R CB 1.350 31.375 30.300 -0.458 0.000 1.171 104 R HN -0.205 7.477 8.270 -0.981 0.000 0.450 105 P HA -0.103 4.177 4.420 -0.548 -0.189 0.221 105 P C 0.057 177.073 177.300 -0.472 0.000 1.145 105 P CA 2.183 64.938 63.100 -0.575 0.000 0.795 105 P CB 0.312 31.846 31.700 -0.276 0.000 0.775 106 A N -5.414 117.154 122.820 -0.419 0.000 2.251 106 A HA 0.046 4.244 4.320 -0.203 0.000 0.209 106 A C -0.056 177.375 177.584 -0.254 0.000 1.187 106 A CA -0.212 51.666 52.037 -0.265 0.000 0.823 106 A CB -0.421 18.464 19.000 -0.192 0.000 0.846 106 A HN -0.001 7.833 8.150 -0.446 0.049 0.486 107 I N 0.437 120.757 120.570 -0.418 0.000 2.452 107 I HA -0.179 4.043 4.170 -0.161 -0.149 0.287 107 I C 0.060 176.153 176.117 -0.041 0.000 1.079 107 I CA 0.047 61.193 61.300 -0.257 0.000 1.387 107 I CB -0.022 37.760 38.000 -0.362 0.000 1.404 107 I HN -0.334 7.268 8.210 -0.705 0.185 0.522 108 T N 8.771 123.344 114.554 0.030 0.000 2.904 108 T HA 0.130 4.686 4.350 0.114 -0.138 0.290 108 T C 1.450 176.236 174.700 0.143 0.000 1.018 108 T CA -0.178 61.984 62.100 0.103 0.000 1.075 108 T CB 1.080 70.010 68.868 0.103 0.000 0.986 108 T HN 0.149 8.733 8.240 0.005 -0.341 0.523 109 I N 3.988 124.637 120.570 0.131 0.000 2.335 109 I HA -0.545 3.658 4.170 0.056 0.000 0.251 109 I C 1.250 177.406 176.117 0.066 0.000 1.129 109 I CA 4.633 65.954 61.300 0.035 0.000 1.402 109 I CB -0.577 37.319 38.000 -0.173 0.000 1.069 109 I HN 1.011 9.764 8.210 0.132 -0.464 0.424 110 K N -0.607 119.919 120.400 0.211 0.000 2.063 110 K HA -0.465 4.175 4.320 0.533 0.000 0.208 110 K C 2.069 178.759 176.600 0.150 0.000 1.048 110 K CA 3.760 60.243 56.287 0.327 0.000 0.928 110 K CB -0.630 32.077 32.500 0.344 0.000 0.713 110 K HN 0.238 8.607 8.250 0.238 0.024 0.442 111 Q N -2.006 117.860 119.800 0.110 0.000 2.119 111 Q HA -0.262 4.110 4.340 0.053 0.000 0.201 111 Q C 2.821 178.869 176.000 0.079 0.000 0.972 111 Q CA 2.726 58.573 55.803 0.074 0.000 0.847 111 Q CB 0.007 28.782 28.738 0.062 0.000 0.903 111 Q HN -0.491 7.739 8.270 0.120 0.112 0.433 112 I N 0.264 120.889 120.570 0.092 0.000 2.202 112 I HA -0.488 3.728 4.170 0.077 0.000 0.242 112 I C 1.902 178.047 176.117 0.048 0.000 1.091 112 I CA 3.719 65.058 61.300 0.066 0.000 1.368 112 I CB -0.260 37.763 38.000 0.039 0.000 1.058 112 I HN -0.762 7.405 8.210 0.104 0.105 0.410 113 L N -1.079 120.186 121.223 0.069 0.000 2.046 113 L HA -0.336 4.070 4.340 0.110 0.000 0.208 113 L C 2.113 179.157 176.870 0.290 0.000 1.077 113 L CA 3.760 58.706 54.840 0.176 0.000 0.747 113 L CB -0.564 41.653 42.059 0.264 0.000 0.896 113 L HN -0.135 8.127 8.230 0.055 0.000 0.432 114 L N -2.582 118.732 121.223 0.151 0.000 2.083 114 L HA -0.368 4.106 4.340 0.224 0.000 0.209 114 L C 2.482 179.428 176.870 0.126 0.000 1.083 114 L CA 2.981 57.892 54.840 0.119 0.000 0.752 114 L CB -0.676 41.379 42.059 -0.007 0.000 0.899 114 L HN -0.162 8.121 8.230 0.089 0.000 0.433 115 G N -1.185 107.665 108.800 0.083 0.000 2.422 115 G HA2 -0.324 3.666 3.960 0.049 0.000 0.218 115 G HA3 -0.324 3.664 3.960 0.046 0.000 0.218 115 G C 1.112 176.032 174.900 0.033 0.000 1.146 115 G CA 2.066 47.198 45.100 0.054 0.000 0.769 115 G HN -0.248 7.997 8.290 0.078 0.091 0.547 116 I N 1.786 122.376 120.570 0.034 0.000 2.315 116 I HA -0.568 3.576 4.170 -0.044 0.000 0.248 116 I C 1.491 177.583 176.117 -0.042 0.000 1.117 116 I CA 3.518 64.807 61.300 -0.018 0.000 1.404 116 I CB -0.252 37.720 38.000 -0.048 0.000 1.071 116 I HN -0.333 7.811 8.210 0.060 0.102 0.419 117 Q N -0.546 119.287 119.800 0.055 0.000 2.119 117 Q HA -0.385 3.903 4.340 -0.085 0.000 0.201 117 Q C 2.448 178.419 176.000 -0.048 0.000 0.972 117 Q CA 3.389 59.206 55.803 0.022 0.000 0.847 117 Q CB -0.099 28.782 28.738 0.238 0.000 0.903 117 Q HN -0.495 7.868 8.270 0.156 0.000 0.433 118 E N 0.506 120.711 120.200 0.008 0.000 2.072 118 E HA -0.241 4.118 4.350 0.016 0.000 0.191 118 E C 2.241 178.811 176.600 -0.049 0.000 0.985 118 E CA 2.372 58.772 56.400 0.001 0.000 0.801 118 E CB -0.399 29.320 29.700 0.033 0.000 0.750 118 E HN -0.484 7.810 8.360 0.052 0.098 0.452 119 L N -0.716 120.463 121.223 -0.073 0.000 2.131 119 L HA -0.271 4.233 4.340 0.008 -0.160 0.210 119 L C 2.406 179.164 176.870 -0.186 0.000 1.092 119 L CA 2.709 57.514 54.840 -0.058 0.000 0.759 119 L CB -0.206 41.841 42.059 -0.020 0.000 0.903 119 L HN -0.159 7.954 8.230 -0.057 0.083 0.435 120 L N -3.749 117.160 121.223 -0.522 0.000 2.083 120 L HA -0.402 3.010 4.340 -1.547 0.000 0.209 120 L C 1.818 178.398 176.870 -0.484 0.000 1.083 120 L CA 2.811 57.011 54.840 -1.068 0.000 0.752 120 L CB -0.663 40.478 42.059 -1.529 0.000 0.899 120 L HN -0.471 7.375 8.230 -0.426 0.129 0.433 121 N N -2.122 116.468 118.700 -0.183 0.000 2.197 121 N HA -0.166 4.701 4.740 0.212 0.000 0.184 121 N C 0.656 176.239 175.510 0.122 0.000 1.030 121 N CA 1.796 54.890 53.050 0.074 0.000 0.851 121 N CB 0.851 39.384 38.487 0.077 0.000 1.003 121 N HN -0.679 7.465 8.380 -0.203 0.115 0.430 122 E N 1.132 121.371 120.200 0.065 0.000 2.121 122 E HA 0.446 4.850 4.350 0.089 0.000 0.255 122 E C -2.433 174.188 176.600 0.034 0.000 0.906 122 E CA -3.409 53.030 56.400 0.064 0.000 0.745 122 E CB 1.124 30.857 29.700 0.054 0.000 1.155 122 E HN -0.252 8.123 8.360 0.024 0.000 0.424 123 P HA 0.239 4.833 4.420 -0.074 -0.218 0.280 123 P C -1.339 175.881 177.300 -0.133 0.000 1.244 123 P CA -0.926 62.071 63.100 -0.171 0.000 0.784 123 P CB 0.654 32.010 31.700 -0.573 0.000 0.913 124 N N 2.756 121.394 118.700 -0.103 0.000 2.405 124 N HA -0.064 4.668 4.740 -0.014 0.000 0.260 124 N C 0.892 176.393 175.510 -0.014 0.000 1.152 124 N CA -1.019 52.006 53.050 -0.041 0.000 0.948 124 N CB 0.423 38.894 38.487 -0.027 0.000 1.111 124 N HN 0.330 9.021 8.380 -0.114 -0.379 0.485 125 I N 6.971 127.566 120.570 0.040 0.000 3.111 125 I HA -0.204 4.102 4.170 0.227 0.000 0.272 125 I C 0.095 176.341 176.117 0.215 0.000 1.268 125 I CA 1.275 62.669 61.300 0.156 0.000 1.467 125 I CB -0.036 38.017 38.000 0.087 0.000 1.087 125 I HN 0.624 8.851 8.210 0.028 0.000 0.467 126 Q N -0.549 119.302 119.800 0.085 0.000 2.331 126 Q HA -0.142 4.230 4.340 0.054 0.000 0.203 126 Q C -0.376 175.613 176.000 -0.019 0.000 0.944 126 Q CA 1.651 57.477 55.803 0.039 0.000 0.892 126 Q CB 0.472 29.223 28.738 0.021 0.000 0.983 126 Q HN -0.327 8.216 8.270 0.053 -0.241 0.482 127 D N 1.327 121.707 120.400 -0.034 0.000 2.473 127 D HA 0.423 4.999 4.640 -0.107 0.000 0.226 127 D C -1.660 174.524 176.300 -0.193 0.000 1.089 127 D CA -2.283 51.654 54.000 -0.104 0.000 0.883 127 D CB 2.626 43.376 40.800 -0.084 0.000 1.029 127 D HN -0.754 7.583 8.370 -0.002 0.031 0.517 128 P HA 0.172 4.322 4.420 -0.450 0.000 0.219 128 P C -1.460 175.614 177.300 -0.377 0.000 1.832 128 P CA -0.588 62.199 63.100 -0.522 0.000 1.014 128 P CB -1.252 29.912 31.700 -0.893 0.000 1.939 129 A N 1.128 123.679 122.820 -0.448 0.000 1.898 129 A HA -0.210 3.581 4.320 -0.882 0.000 0.216 129 A C -0.223 177.081 177.584 -0.466 0.000 1.181 129 A CA 1.596 53.147 52.037 -0.810 0.000 0.620 129 A CB 0.257 18.499 19.000 -1.263 0.000 0.819 129 A HN -0.001 7.853 8.150 -0.393 0.059 0.442 130 Q N -1.149 118.479 119.800 -0.287 0.000 2.425 130 Q HA 0.159 4.453 4.340 -0.078 0.000 0.254 130 Q C -0.337 175.637 176.000 -0.043 0.000 1.032 130 Q CA -1.625 54.103 55.803 -0.125 0.000 0.798 130 Q CB 0.750 29.418 28.738 -0.117 0.000 1.210 130 Q HN -0.518 7.469 8.270 -0.295 0.106 0.491 131 A N 7.608 130.421 122.820 -0.011 0.000 1.883 131 A HA -0.431 3.897 4.320 0.013 0.000 0.217 131 A C 1.230 178.884 177.584 0.117 0.000 1.186 131 A CA 4.062 56.122 52.037 0.039 0.000 0.624 131 A CB -0.370 18.647 19.000 0.028 0.000 0.822 131 A HN 0.635 8.777 8.150 -0.013 0.000 0.444 132 E N -0.346 119.928 120.200 0.123 0.000 2.038 132 E HA -0.394 4.061 4.350 0.174 0.000 0.195 132 E C 1.417 178.157 176.600 0.234 0.000 1.000 132 E CA 3.328 59.842 56.400 0.191 0.000 0.803 132 E CB -0.859 28.983 29.700 0.236 0.000 0.750 132 E HN 0.315 8.735 8.360 0.101 0.000 0.448 133 A N -0.613 122.271 122.820 0.107 0.000 1.902 133 A HA -0.227 4.064 4.320 -0.048 0.000 0.217 133 A C 2.031 179.631 177.584 0.027 0.000 1.181 133 A CA 2.499 54.448 52.037 -0.146 0.000 0.623 133 A CB -1.018 17.587 19.000 -0.658 0.000 0.818 133 A HN -0.185 8.002 8.150 0.062 0.000 0.443 134 Y N -0.746 119.504 120.300 -0.083 0.000 2.128 134 Y HA -0.474 4.020 4.550 -0.094 0.000 0.284 134 Y C 2.014 177.932 175.900 0.030 0.000 1.154 134 Y CA 4.318 62.385 58.100 -0.056 0.000 1.149 134 Y CB 0.171 38.585 38.460 -0.076 0.000 0.976 134 Y HN 0.352 8.710 8.280 0.130 0.000 0.505 135 T N 1.685 116.361 114.554 0.204 0.000 2.674 135 T HA -0.400 4.017 4.350 0.112 0.000 0.265 135 T C 1.763 176.513 174.700 0.083 0.000 1.039 135 T CA 5.634 67.813 62.100 0.132 0.000 1.150 135 T CB -0.357 68.600 68.868 0.149 0.000 0.864 135 T HN -0.021 8.372 8.240 0.255 0.000 0.427 136 I N 1.433 122.105 120.570 0.168 0.000 2.163 136 I HA -0.565 3.697 4.170 0.154 0.000 0.243 136 I C 1.264 177.476 176.117 0.158 0.000 1.085 136 I CA 4.256 65.686 61.300 0.217 0.000 1.347 136 I CB -0.172 38.079 38.000 0.418 0.000 1.044 136 I HN -0.196 8.142 8.210 0.213 0.000 0.408 137 Y N -0.344 119.918 120.300 -0.064 0.000 2.224 137 Y HA -0.352 3.970 4.550 -0.379 0.000 0.289 137 Y C 1.331 177.044 175.900 -0.311 0.000 1.146 137 Y CA 3.306 61.173 58.100 -0.388 0.000 1.182 137 Y CB 0.051 38.039 38.460 -0.788 0.000 0.983 137 Y HN 0.169 8.462 8.280 0.202 0.108 0.524 138 C N -3.109 116.022 119.300 -0.281 0.000 2.467 138 C HA -0.125 4.071 4.460 -0.439 0.000 0.279 138 C C 1.322 176.184 174.990 -0.213 0.000 1.347 138 C CA 0.992 59.815 59.018 -0.326 0.000 1.748 138 C CB 0.580 28.128 27.740 -0.320 0.000 1.977 138 C HN -0.246 7.775 8.230 -0.171 0.106 0.501 139 Q N -2.676 117.051 119.800 -0.123 0.000 2.350 139 Q HA 0.072 4.360 4.340 -0.087 0.000 0.225 139 Q C 0.071 176.036 176.000 -0.057 0.000 0.878 139 Q CA 0.443 56.202 55.803 -0.073 0.000 0.935 139 Q CB 1.691 30.414 28.738 -0.025 0.000 1.099 139 Q HN -0.315 7.902 8.270 -0.089 0.000 0.527 140 N N 1.395 120.067 118.700 -0.046 0.000 2.685 140 N HA 0.144 4.867 4.740 -0.028 0.000 0.252 140 N C -0.608 174.911 175.510 0.016 0.000 1.261 140 N CA -0.306 52.739 53.050 -0.008 0.000 0.768 140 N CB 1.131 39.640 38.487 0.036 0.000 1.304 140 N HN 0.095 8.342 8.380 -0.053 0.102 0.536 141 R N 3.218 123.685 120.500 -0.055 0.000 2.120 141 R HA -0.264 4.048 4.340 -0.048 0.000 0.234 141 R C 1.606 177.970 176.300 0.106 0.000 1.123 141 R CA 2.691 58.773 56.100 -0.029 0.000 0.975 141 R CB -0.188 30.040 30.300 -0.121 0.000 0.866 141 R HN 0.384 8.598 8.270 -0.093 0.000 0.446 142 V N 0.401 120.351 119.914 0.059 0.000 2.261 142 V HA -0.449 3.707 4.120 0.060 0.000 0.246 142 V C 2.158 178.298 176.094 0.077 0.000 1.047 142 V CA 4.323 66.658 62.300 0.059 0.000 1.015 142 V CB -0.626 31.213 31.823 0.026 0.000 0.642 142 V HN -0.345 7.912 8.190 0.023 -0.053 0.446 143 E N -0.966 119.285 120.200 0.085 0.000 2.153 143 E HA -0.313 4.054 4.350 0.027 0.000 0.194 143 E C 2.690 179.366 176.600 0.126 0.000 0.988 143 E CA 2.525 58.970 56.400 0.076 0.000 0.811 143 E CB -0.469 29.276 29.700 0.074 0.000 0.746 143 E HN -0.415 8.322 8.360 0.076 -0.331 0.466 144 Y N 1.392 121.759 120.300 0.112 0.000 2.163 144 Y HA -0.420 4.345 4.550 0.358 0.000 0.288 144 Y C 1.673 177.661 175.900 0.146 0.000 1.136 144 Y CA 3.748 61.991 58.100 0.237 0.000 1.147 144 Y CB 0.119 38.763 38.460 0.306 0.000 0.987 144 Y HN -0.433 7.924 8.280 0.315 0.113 0.509 145 E N -1.795 118.519 120.200 0.190 0.000 2.058 145 E HA -0.470 3.903 4.350 0.039 0.000 0.194 145 E C 2.555 179.104 176.600 -0.085 0.000 0.997 145 E CA 3.489 59.918 56.400 0.048 0.000 0.801 145 E CB -0.709 29.040 29.700 0.082 0.000 0.746 145 E HN 0.007 8.533 8.360 0.276 0.000 0.450 146 K N -0.834 119.527 120.400 -0.064 0.000 2.032 146 K HA -0.364 3.904 4.320 -0.088 0.000 0.209 146 K C 2.714 179.204 176.600 -0.183 0.000 1.048 146 K CA 3.444 59.669 56.287 -0.103 0.000 0.927 146 K CB -0.291 32.163 32.500 -0.078 0.000 0.712 146 K HN -0.364 7.879 8.250 -0.012 0.000 0.441 147 R N -1.403 118.943 120.500 -0.257 0.000 2.092 147 R HA -0.280 3.856 4.340 -0.340 0.000 0.231 147 R C 2.819 178.889 176.300 -0.383 0.000 1.119 147 R CA 3.086 58.947 56.100 -0.397 0.000 0.970 147 R CB -0.120 29.735 30.300 -0.742 0.000 0.864 147 R HN -0.693 7.448 8.270 -0.215 0.000 0.440 148 V N 0.615 120.265 119.914 -0.440 0.000 2.358 148 V HA -0.452 3.245 4.120 -0.706 0.000 0.246 148 V C 1.707 177.520 176.094 -0.468 0.000 1.047 148 V CA 4.521 66.436 62.300 -0.643 0.000 1.035 148 V CB -0.309 30.985 31.823 -0.881 0.000 0.658 148 V HN 0.088 7.953 8.190 -0.417 0.075 0.452 149 R N -0.224 120.098 120.500 -0.296 0.000 2.073 149 R HA -0.269 4.127 4.340 -0.167 -0.156 0.234 149 R C 2.477 178.699 176.300 -0.130 0.000 1.134 149 R CA 2.895 58.890 56.100 -0.175 0.000 0.952 149 R CB -0.530 29.702 30.300 -0.114 0.000 0.850 149 R HN 0.456 8.454 8.270 -0.271 0.108 0.433 150 A N -1.823 120.910 122.820 -0.144 0.000 1.969 150 A HA -0.191 4.071 4.320 -0.097 0.000 0.218 150 A C 2.224 179.753 177.584 -0.092 0.000 1.169 150 A CA 2.756 54.722 52.037 -0.118 0.000 0.635 150 A CB -0.924 17.994 19.000 -0.137 0.000 0.810 150 A HN -0.042 8.004 8.150 -0.173 0.000 0.445 151 Q N -0.413 119.337 119.800 -0.083 0.000 2.079 151 Q HA -0.323 4.065 4.340 0.080 0.000 0.200 151 Q C 2.095 178.257 176.000 0.271 0.000 0.974 151 Q CA 2.964 58.819 55.803 0.086 0.000 0.840 151 Q CB -0.117 28.646 28.738 0.041 0.000 0.898 151 Q HN -0.359 7.688 8.270 -0.164 0.125 0.430 152 A N -0.658 122.263 122.820 0.169 0.000 1.877 152 A HA -0.332 4.223 4.320 0.392 0.000 0.216 152 A C 1.923 179.548 177.584 0.069 0.000 1.186 152 A CA 3.234 55.399 52.037 0.213 0.000 0.620 152 A CB -0.496 18.588 19.000 0.139 0.000 0.822 152 A HN -0.175 7.976 8.150 0.002 0.000 0.443 153 K N -3.713 116.690 120.400 0.005 0.000 2.211 153 K HA -0.231 4.070 4.320 -0.031 0.000 0.203 153 K C 2.965 179.517 176.600 -0.079 0.000 1.050 153 K CA 2.178 58.443 56.287 -0.038 0.000 0.945 153 K CB -0.353 32.117 32.500 -0.051 0.000 0.732 153 K HN -0.503 7.742 8.250 -0.008 0.000 0.451 154 K N 0.006 120.336 120.400 -0.118 0.000 2.103 154 K HA -0.162 4.008 4.320 -0.250 0.000 0.204 154 K C 1.256 177.611 176.600 -0.408 0.000 1.052 154 K CA 2.544 58.652 56.287 -0.299 0.000 0.945 154 K CB -0.027 32.213 32.500 -0.433 0.000 0.722 154 K HN -0.380 7.699 8.250 -0.064 0.132 0.443 155 F N -4.236 115.688 119.950 -0.043 0.000 2.668 155 F HA 0.111 4.600 4.527 -0.063 0.000 0.297 155 F C -1.808 173.876 175.800 -0.192 0.000 1.124 155 F CA -1.680 56.256 58.000 -0.107 0.000 1.353 155 F CB -0.416 38.511 39.000 -0.122 0.000 0.992 155 F HN -0.468 7.878 8.300 0.077 0.000 0.524 156 A N 0.917 123.716 122.820 -0.034 0.000 2.409 156 A HA 0.460 4.884 4.320 -0.094 -0.160 0.267 156 A C -1.837 175.718 177.584 -0.047 0.000 1.127 156 A CA -2.942 49.059 52.037 -0.060 0.000 0.795 156 A CB -0.316 18.654 19.000 -0.049 0.000 1.061 156 A HN -0.660 7.266 8.150 -0.053 0.192 0.502 157 P HA -0.001 4.405 4.420 -0.024 0.000 0.257 157 P C -1.396 175.889 177.300 -0.026 0.000 1.189 157 P CA 0.507 63.587 63.100 -0.033 0.000 0.780 157 P CB -0.123 31.554 31.700 -0.038 0.000 0.772 158 S N 0.000 115.687 115.700 -0.022 0.000 2.498 158 S HA 0.000 4.459 4.470 -0.018 0.000 0.327 158 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 158 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 158 S HN 0.000 8.297 8.310 -0.021 0.000 0.517