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 1myf_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 4.143 4.120 0.038 0.000 0.244 1 V C 0.000 176.037 176.094 -0.095 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.852 31.823 0.048 0.000 1.184 2 L N 0.318 121.437 121.223 -0.174 0.000 2.341 2 L HA 0.322 4.577 4.340 -0.329 -0.113 0.278 2 L C -0.346 176.392 176.870 -0.220 0.000 1.005 2 L CA -0.562 54.014 54.840 -0.440 0.000 0.818 2 L CB 2.971 44.261 42.059 -1.282 0.000 1.259 2 L HN 0.179 8.401 8.230 -0.013 0.000 0.418 3 S N 3.408 119.025 115.700 -0.139 0.000 2.600 3 S HA -0.017 4.491 4.470 0.064 0.000 0.265 3 S C 0.885 175.539 174.600 0.090 0.000 1.325 3 S CA 0.100 58.303 58.200 0.005 0.000 1.002 3 S CB 0.821 64.014 63.200 -0.011 0.000 0.921 3 S HN 0.603 9.232 8.310 -0.176 -0.425 0.554 4 E N 2.549 122.847 120.200 0.164 0.000 2.097 4 E HA -0.427 4.127 4.350 0.340 0.000 0.196 4 E C 2.390 179.085 176.600 0.157 0.000 1.000 4 E CA 3.846 60.370 56.400 0.208 0.000 0.804 4 E CB -0.359 29.420 29.700 0.132 0.000 0.740 4 E HN 0.625 9.061 8.360 0.127 0.000 0.454 5 G N -0.579 108.269 108.800 0.079 0.000 2.433 5 G HA2 -0.234 3.761 3.960 0.058 0.000 0.216 5 G HA3 -0.234 3.739 3.960 0.023 0.000 0.216 5 G C 1.311 176.234 174.900 0.040 0.000 1.186 5 G CA 1.993 47.123 45.100 0.050 0.000 0.779 5 G HN 0.145 8.462 8.290 0.061 0.009 0.543 6 E N 2.811 122.997 120.200 -0.023 0.000 2.085 6 E HA -0.360 3.948 4.350 -0.071 0.000 0.194 6 E C 2.399 178.954 176.600 -0.075 0.000 0.994 6 E CA 3.343 59.679 56.400 -0.106 0.000 0.801 6 E CB -0.235 29.323 29.700 -0.236 0.000 0.743 6 E HN 0.211 8.550 8.360 -0.034 0.000 0.453 7 W N -0.527 120.788 121.300 0.025 0.000 2.335 7 W HA -0.439 4.235 4.660 0.024 0.000 0.311 7 W C 2.421 178.966 176.519 0.044 0.000 1.213 7 W CA 3.101 60.461 57.345 0.025 0.000 1.274 7 W CB -0.005 29.460 29.460 0.010 0.000 1.148 7 W HN 0.431 8.636 8.180 0.042 0.000 0.498 8 Q N -1.338 118.624 119.800 0.270 0.000 2.061 8 Q HA -0.429 4.029 4.340 0.197 0.000 0.204 8 Q C 2.780 178.897 176.000 0.195 0.000 0.984 8 Q CA 3.429 59.348 55.803 0.193 0.000 0.846 8 Q CB -0.258 28.557 28.738 0.128 0.000 0.902 8 Q HN 0.163 8.411 8.270 0.247 0.170 0.421 9 L N -0.884 120.432 121.223 0.155 0.000 1.989 9 L HA -0.357 4.106 4.340 0.205 0.000 0.211 9 L C 2.206 179.219 176.870 0.238 0.000 1.071 9 L CA 3.302 58.247 54.840 0.175 0.000 0.749 9 L CB -1.086 41.026 42.059 0.089 0.000 0.890 9 L HN 0.277 8.577 8.230 0.116 0.000 0.431 10 V N -0.232 119.801 119.914 0.199 0.000 2.252 10 V HA -0.568 3.697 4.120 0.241 0.000 0.249 10 V C 2.283 178.545 176.094 0.281 0.000 1.056 10 V CA 5.304 67.745 62.300 0.234 0.000 1.022 10 V CB -0.360 31.581 31.823 0.196 0.000 0.641 10 V HN 0.237 8.407 8.190 0.145 0.107 0.445 11 L N -2.249 119.140 121.223 0.276 0.000 2.083 11 L HA -0.493 4.003 4.340 0.260 0.000 0.209 11 L C 1.951 178.936 176.870 0.191 0.000 1.083 11 L CA 3.240 58.221 54.840 0.236 0.000 0.752 11 L CB -0.888 41.283 42.059 0.186 0.000 0.899 11 L HN 0.441 8.742 8.230 0.296 0.107 0.433 12 H N 0.604 119.749 119.070 0.125 0.000 2.290 12 H HA -0.348 4.236 4.556 0.048 0.000 0.298 12 H C 2.257 177.609 175.328 0.040 0.000 1.087 12 H CA 4.063 60.152 56.048 0.068 0.000 1.291 12 H CB 0.008 29.803 29.762 0.054 0.000 1.369 12 H HN 0.063 8.333 8.280 0.293 0.186 0.492 13 V N 0.069 119.842 119.914 -0.236 0.000 2.332 13 V HA -0.436 3.355 4.120 -0.549 0.000 0.248 13 V C 1.884 177.839 176.094 -0.232 0.000 1.055 13 V CA 5.088 67.234 62.300 -0.257 0.000 1.038 13 V CB -0.548 31.348 31.823 0.121 0.000 0.651 13 V HN 0.175 8.436 8.190 0.119 0.000 0.450 14 W N 0.402 121.594 121.300 -0.179 0.000 2.402 14 W HA -0.449 4.094 4.660 -0.194 0.000 0.286 14 W C 1.086 177.473 176.519 -0.220 0.000 1.221 14 W CA 3.339 60.582 57.345 -0.169 0.000 1.257 14 W CB 0.172 29.589 29.460 -0.072 0.000 1.120 14 W HN 0.511 8.654 8.180 0.227 0.173 0.551 15 A N -1.724 121.039 122.820 -0.095 0.000 1.948 15 A HA -0.469 3.797 4.320 -0.090 0.000 0.220 15 A C 1.837 179.221 177.584 -0.333 0.000 1.177 15 A CA 3.490 55.430 52.037 -0.161 0.000 0.636 15 A CB -1.024 17.919 19.000 -0.096 0.000 0.815 15 A HN 0.534 8.481 8.150 -0.027 0.187 0.449 16 K N -1.634 118.483 120.400 -0.472 0.000 2.057 16 K HA -0.300 3.792 4.320 -0.380 0.000 0.206 16 K C 2.431 178.613 176.600 -0.697 0.000 1.050 16 K CA 2.844 58.807 56.287 -0.540 0.000 0.935 16 K CB -0.185 31.818 32.500 -0.829 0.000 0.715 16 K HN -0.453 7.370 8.250 -0.494 0.131 0.439 17 V N 0.031 119.326 119.914 -1.032 0.000 2.220 17 V HA -0.470 1.712 4.120 -3.231 0.000 0.246 17 V C 2.455 177.874 176.094 -1.126 0.000 1.049 17 V CA 4.436 65.713 62.300 -1.704 0.000 1.003 17 V CB -0.149 30.588 31.823 -1.811 0.000 0.634 17 V HN -0.514 7.084 8.190 -0.864 0.074 0.444 18 E N -0.347 119.331 120.200 -0.870 0.000 2.130 18 E HA -0.427 3.698 4.350 -0.376 0.000 0.196 18 E C 2.127 178.562 176.600 -0.276 0.000 0.998 18 E CA 2.740 58.884 56.400 -0.426 0.000 0.806 18 E CB -0.409 29.179 29.700 -0.186 0.000 0.738 18 E HN 0.288 7.907 8.360 -1.059 0.105 0.459 19 A N -2.157 120.496 122.820 -0.278 0.000 1.978 19 A HA -0.181 4.068 4.320 -0.118 0.000 0.220 19 A C 0.968 178.474 177.584 -0.130 0.000 1.170 19 A CA 2.332 54.269 52.037 -0.166 0.000 0.636 19 A CB -0.020 18.892 19.000 -0.146 0.000 0.810 19 A HN -0.226 7.600 8.150 -0.354 0.112 0.448 20 D N -2.820 117.478 120.400 -0.169 0.000 2.861 20 D HA 0.159 4.772 4.640 -0.044 0.000 0.357 20 D C 0.182 176.441 176.300 -0.069 0.000 1.250 20 D CA -1.557 52.413 54.000 -0.051 0.000 0.802 20 D CB 0.109 40.951 40.800 0.070 0.000 1.141 20 D HN -0.442 7.595 8.370 -0.327 0.137 0.489 21 V N 4.085 123.906 119.914 -0.154 0.000 2.252 21 V HA -0.461 3.560 4.120 -0.284 -0.072 0.249 21 V C 0.575 176.628 176.094 -0.067 0.000 1.056 21 V CA 3.842 66.046 62.300 -0.160 0.000 1.022 21 V CB -0.191 31.564 31.823 -0.113 0.000 0.641 21 V HN -0.726 7.374 8.190 -0.150 0.000 0.445 22 A N -1.549 121.247 122.820 -0.040 0.000 1.873 22 A HA -0.362 3.940 4.320 -0.030 0.000 0.218 22 A C 2.199 179.761 177.584 -0.035 0.000 1.193 22 A CA 3.231 55.250 52.037 -0.029 0.000 0.629 22 A CB -1.017 17.971 19.000 -0.019 0.000 0.826 22 A HN 0.215 8.340 8.150 -0.041 0.000 0.447 23 G N -1.636 107.155 108.800 -0.015 0.000 2.453 23 G HA2 -0.370 3.549 3.960 -0.068 0.000 0.215 23 G HA3 -0.370 3.863 3.960 -0.027 -0.289 0.215 23 G C 1.340 176.195 174.900 -0.076 0.000 1.201 23 G CA 2.157 47.232 45.100 -0.042 0.000 0.784 23 G HN -0.392 8.108 8.290 0.001 -0.209 0.545 24 H N 3.231 122.200 119.070 -0.169 0.000 2.319 24 H HA -0.377 4.065 4.556 -0.190 0.000 0.297 24 H C 2.685 177.897 175.328 -0.192 0.000 1.097 24 H CA 4.356 60.283 56.048 -0.202 0.000 1.285 24 H CB -0.349 29.247 29.762 -0.278 0.000 1.368 24 H HN 0.353 8.778 8.280 0.242 0.000 0.495 25 G N -1.763 107.008 108.800 -0.047 0.000 2.514 25 G HA2 -0.437 3.465 3.960 -0.096 0.000 0.217 25 G HA3 -0.437 3.472 3.960 -0.085 0.000 0.217 25 G C 1.257 176.052 174.900 -0.174 0.000 1.198 25 G CA 2.070 47.110 45.100 -0.101 0.000 0.780 25 G HN 0.513 8.684 8.290 -0.016 0.109 0.565 26 Q N 1.500 121.200 119.800 -0.165 0.000 1.967 26 Q HA -0.431 3.744 4.340 -0.276 0.000 0.202 26 Q C 2.247 178.089 176.000 -0.263 0.000 0.985 26 Q CA 3.232 58.903 55.803 -0.220 0.000 0.839 26 Q CB -0.112 28.533 28.738 -0.156 0.000 0.906 26 Q HN 0.063 8.156 8.270 -0.119 0.105 0.423 27 D N 0.406 120.676 120.400 -0.216 0.000 2.154 27 D HA -0.324 4.194 4.640 -0.204 0.000 0.190 27 D C 2.345 178.502 176.300 -0.237 0.000 1.003 27 D CA 3.342 57.211 54.000 -0.218 0.000 0.849 27 D CB -0.156 40.505 40.800 -0.232 0.000 0.942 27 D HN -0.082 8.176 8.370 -0.185 0.000 0.446 28 I N -1.043 119.392 120.570 -0.225 0.000 2.163 28 I HA -0.568 3.511 4.170 -0.152 0.000 0.243 28 I C 1.998 177.911 176.117 -0.341 0.000 1.085 28 I CA 4.382 65.558 61.300 -0.205 0.000 1.347 28 I CB -0.028 37.891 38.000 -0.134 0.000 1.044 28 I HN 0.303 8.280 8.210 -0.204 0.111 0.408 29 L N -1.019 119.893 121.223 -0.518 0.000 2.027 29 L HA -0.397 3.317 4.340 -1.042 0.000 0.206 29 L C 2.283 178.428 176.870 -1.209 0.000 1.074 29 L CA 3.375 57.593 54.840 -1.037 0.000 0.745 29 L CB -0.322 41.098 42.059 -1.064 0.000 0.898 29 L HN -0.554 7.409 8.230 -0.445 0.000 0.433 30 I N -0.499 119.664 120.570 -0.677 0.000 2.151 30 I HA -0.534 3.456 4.170 -0.301 0.000 0.243 30 I C 2.209 178.165 176.117 -0.268 0.000 1.080 30 I CA 3.664 64.739 61.300 -0.374 0.000 1.339 30 I CB -0.972 36.881 38.000 -0.244 0.000 1.039 30 I HN 0.537 8.319 8.210 -0.530 0.110 0.409 31 R N -0.293 120.039 120.500 -0.280 0.000 2.070 31 R HA -0.295 3.908 4.340 -0.228 0.000 0.233 31 R C 2.547 178.738 176.300 -0.182 0.000 1.137 31 R CA 2.574 58.533 56.100 -0.234 0.000 0.945 31 R CB -0.663 29.499 30.300 -0.231 0.000 0.845 31 R HN 0.263 8.235 8.270 -0.309 0.113 0.430 32 L N 0.295 121.408 121.223 -0.183 0.000 1.971 32 L HA -0.376 4.008 4.340 0.073 0.000 0.215 32 L C 1.616 178.561 176.870 0.125 0.000 1.072 32 L CA 3.576 58.400 54.840 -0.026 0.000 0.758 32 L CB -0.503 41.490 42.059 -0.109 0.000 0.889 32 L HN 0.212 8.162 8.230 -0.285 0.109 0.433 33 F N -1.974 117.931 119.950 -0.076 0.000 2.043 33 F HA -0.276 4.231 4.527 -0.034 0.000 0.297 33 F C 2.975 178.715 175.800 -0.100 0.000 1.121 33 F CA 0.867 58.822 58.000 -0.075 0.000 1.199 33 F CB -1.432 37.502 39.000 -0.110 0.000 0.968 33 F HN 0.175 8.212 8.300 -0.260 0.107 0.478 34 K N -1.783 118.656 120.400 0.064 0.000 2.097 34 K HA -0.344 3.962 4.320 -0.024 0.000 0.206 34 K C 2.340 178.859 176.600 -0.134 0.000 1.049 34 K CA 2.673 58.933 56.287 -0.045 0.000 0.933 34 K CB -0.085 32.365 32.500 -0.083 0.000 0.717 34 K HN -0.042 8.234 8.250 0.043 0.000 0.442 35 S N -2.033 113.543 115.700 -0.205 0.000 2.371 35 S HA -0.134 4.100 4.470 -0.393 0.000 0.224 35 S C 0.354 174.545 174.600 -0.681 0.000 1.029 35 S CA 2.760 60.691 58.200 -0.448 0.000 0.978 35 S CB 0.788 63.688 63.200 -0.501 0.000 0.833 35 S HN 0.019 8.231 8.310 -0.145 0.011 0.466 36 H N -0.222 118.723 119.070 -0.209 0.000 2.675 36 H HA 0.522 4.926 4.556 -0.253 0.000 0.258 36 H C -1.955 173.318 175.328 -0.091 0.000 1.271 36 H CA -2.926 52.967 56.048 -0.259 0.000 1.462 36 H CB 0.004 29.406 29.762 -0.600 0.000 1.467 36 H HN 0.058 8.177 8.280 -0.091 0.106 0.501 37 P HA -0.306 4.121 4.420 0.012 0.000 0.218 37 P C 0.927 178.263 177.300 0.060 0.000 1.154 37 P CA 2.549 65.666 63.100 0.029 0.000 0.872 37 P CB 0.362 32.073 31.700 0.018 0.000 0.790 38 E N -3.477 116.797 120.200 0.124 0.000 2.171 38 E HA -0.337 4.125 4.350 0.186 0.000 0.197 38 E C 2.152 178.836 176.600 0.140 0.000 0.997 38 E CA 2.822 59.346 56.400 0.206 0.000 0.810 38 E CB -1.628 28.285 29.700 0.355 0.000 0.738 38 E HN 0.502 8.928 8.360 0.135 0.015 0.467 39 T N -1.797 112.732 114.554 -0.041 0.000 2.951 39 T HA -0.232 3.807 4.350 -0.519 0.000 0.268 39 T C 1.533 176.275 174.700 0.070 0.000 1.073 39 T CA 3.246 65.258 62.100 -0.146 0.000 1.134 39 T CB 0.046 68.914 68.868 0.000 0.000 0.884 39 T HN 0.259 8.377 8.240 0.034 0.143 0.479 40 L N 0.260 121.414 121.223 -0.116 0.000 2.162 40 L HA -0.005 3.788 4.340 -0.910 0.000 0.205 40 L C 1.757 178.555 176.870 -0.120 0.000 1.086 40 L CA 2.541 57.101 54.840 -0.466 0.000 0.778 40 L CB -0.481 41.278 42.059 -0.500 0.000 0.928 40 L HN -0.381 7.680 8.230 -0.031 0.151 0.446 41 E N -1.748 118.451 120.200 -0.002 0.000 2.160 41 E HA -0.374 3.992 4.350 0.027 0.000 0.195 41 E C 1.688 178.347 176.600 0.098 0.000 0.991 41 E CA 2.400 58.832 56.400 0.053 0.000 0.810 41 E CB -0.778 28.969 29.700 0.077 0.000 0.742 41 E HN 0.079 8.444 8.360 0.009 0.000 0.466 42 K N -1.840 118.651 120.400 0.153 0.000 2.026 42 K HA -0.214 4.182 4.320 0.127 0.000 0.208 42 K C 1.026 177.663 176.600 0.062 0.000 1.048 42 K CA 1.290 57.655 56.287 0.130 0.000 0.929 42 K CB 0.015 32.627 32.500 0.187 0.000 0.713 42 K HN -0.812 7.519 8.250 0.167 0.019 0.439 43 F N -1.357 118.595 119.950 0.003 0.000 2.434 43 F HA 0.016 4.520 4.527 -0.039 0.000 0.358 43 F C 0.549 176.282 175.800 -0.111 0.000 1.136 43 F CA -0.386 57.596 58.000 -0.030 0.000 1.157 43 F CB -0.353 38.721 39.000 0.124 0.000 1.167 43 F HN -0.810 7.798 8.300 0.514 0.000 0.539 44 D N 4.796 125.216 120.400 0.034 0.000 2.133 44 D HA -0.460 4.187 4.640 0.011 0.000 0.192 44 D C 1.879 178.129 176.300 -0.083 0.000 1.001 44 D CA 4.226 58.213 54.000 -0.021 0.000 0.844 44 D CB 0.445 41.218 40.800 -0.044 0.000 0.944 44 D HN 0.361 8.739 8.370 0.014 0.000 0.447 45 R N -3.408 116.945 120.500 -0.245 0.000 2.148 45 R HA -0.260 3.906 4.340 -0.291 0.000 0.227 45 R C 2.350 178.443 176.300 -0.345 0.000 1.103 45 R CA 2.535 58.388 56.100 -0.411 0.000 0.983 45 R CB -0.176 29.741 30.300 -0.637 0.000 0.874 45 R HN 0.109 8.228 8.270 -0.252 0.000 0.451 46 F N -0.324 119.699 119.950 0.122 0.000 2.317 46 F HA 0.057 4.676 4.527 0.155 0.000 0.290 46 F C 1.770 177.555 175.800 -0.025 0.000 1.075 46 F CA 0.735 58.752 58.000 0.028 0.000 1.380 46 F CB -0.431 38.443 39.000 -0.211 0.000 1.093 46 F HN 0.049 8.021 8.300 -0.307 0.143 0.524 47 K N 1.926 122.370 120.400 0.073 0.000 2.144 47 K HA -0.495 3.873 4.320 -0.024 -0.062 0.209 47 K C 1.655 178.286 176.600 0.052 0.000 1.047 47 K CA 3.183 59.489 56.287 0.032 0.000 0.927 47 K CB -0.508 32.019 32.500 0.045 0.000 0.716 47 K HN 0.478 8.663 8.250 0.074 0.109 0.454 48 H N -3.513 115.546 119.070 -0.018 0.000 2.390 48 H HA -0.214 4.336 4.556 -0.011 0.000 0.298 48 H C 1.710 177.042 175.328 0.006 0.000 1.106 48 H CA 2.340 58.382 56.048 -0.009 0.000 1.297 48 H CB -0.392 29.359 29.762 -0.018 0.000 1.375 48 H HN -0.627 7.795 8.280 0.268 0.020 0.509 49 L N 0.508 121.439 121.223 -0.486 0.000 2.533 49 L HA 0.147 4.458 4.340 -0.343 -0.176 0.239 49 L C -0.180 176.604 176.870 -0.144 0.000 1.376 49 L CA -1.346 53.282 54.840 -0.353 0.000 1.240 49 L CB -2.662 39.205 42.059 -0.320 0.000 1.487 49 L HN 0.103 7.988 8.230 -0.360 0.130 0.419 50 K N 2.779 123.124 120.400 -0.092 0.000 2.107 50 K HA -0.332 4.069 4.320 -0.040 -0.105 0.211 50 K C 1.601 178.175 176.600 -0.042 0.000 1.049 50 K CA 3.296 59.555 56.287 -0.046 0.000 0.927 50 K CB -0.075 32.413 32.500 -0.021 0.000 0.714 50 K HN -0.161 7.953 8.250 -0.094 0.080 0.452 51 T N 0.465 114.992 114.554 -0.045 0.000 4.320 51 T HA -0.075 4.258 4.350 -0.028 0.000 0.221 51 T C -1.142 173.537 174.700 -0.036 0.000 0.896 51 T CA -0.977 61.102 62.100 -0.036 0.000 0.928 51 T CB -1.146 67.702 68.868 -0.032 0.000 1.369 51 T HN -0.119 8.072 8.240 -0.055 0.017 0.836 52 E N 1.037 121.217 120.200 -0.033 0.000 2.160 52 E HA -0.459 3.877 4.350 -0.024 0.000 0.180 52 E C -0.925 175.678 176.600 0.004 0.000 1.452 52 E CA 1.054 57.447 56.400 -0.012 0.000 0.683 52 E CB -2.843 26.857 29.700 -0.000 0.000 1.072 52 E HN -0.082 8.160 8.360 -0.038 0.095 0.332 53 A N -3.646 119.167 122.820 -0.011 0.000 1.740 53 A HA -0.318 3.987 4.320 -0.025 0.000 0.325 53 A C 0.073 177.638 177.584 -0.032 0.000 1.042 53 A CA 0.579 52.610 52.037 -0.009 0.000 0.567 53 A CB -0.193 18.826 19.000 0.031 0.000 1.864 53 A HN -0.088 8.036 8.150 -0.042 0.000 0.275 54 E N 5.931 126.099 120.200 -0.053 0.000 2.528 54 E HA -0.166 4.159 4.350 -0.042 0.000 0.237 54 E C 0.147 176.728 176.600 -0.033 0.000 1.408 54 E CA -1.063 55.308 56.400 -0.048 0.000 1.571 54 E CB -1.055 28.606 29.700 -0.065 0.000 1.395 54 E HN 0.354 8.668 8.360 -0.077 0.000 0.438 55 M N -1.594 117.989 119.600 -0.029 0.000 2.212 55 M HA -0.383 4.079 4.480 -0.030 0.000 0.193 55 M C -1.992 174.298 176.300 -0.016 0.000 0.493 55 M CA 1.137 56.422 55.300 -0.025 0.000 0.427 55 M CB -1.743 30.841 32.600 -0.026 0.000 1.120 55 M HN 0.064 8.208 8.290 -0.030 0.128 0.929 56 K N -0.098 120.296 120.400 -0.009 0.000 2.774 56 K HA 0.033 4.358 4.320 0.008 0.000 0.242 56 K C -1.069 175.543 176.600 0.021 0.000 1.832 56 K CA -0.300 55.994 56.287 0.011 0.000 1.017 56 K CB 0.855 33.370 32.500 0.025 0.000 2.161 56 K HN -0.333 7.909 8.250 -0.012 0.000 0.378 57 A N 1.543 124.393 122.820 0.050 0.000 2.311 57 A HA -0.199 4.234 4.320 0.189 0.000 0.284 57 A C -1.794 175.816 177.584 0.043 0.000 1.409 57 A CA 0.688 52.775 52.037 0.082 0.000 0.764 57 A CB -1.274 17.749 19.000 0.038 0.000 1.095 57 A HN 0.059 8.236 8.150 0.045 0.000 0.369 58 S N -2.503 113.251 115.700 0.090 0.000 2.811 58 S HA 0.214 4.699 4.470 0.026 0.000 0.311 58 S C 0.000 174.668 174.600 0.113 0.000 1.152 58 S CA -1.756 56.482 58.200 0.063 0.000 0.864 58 S CB 0.958 64.176 63.200 0.029 0.000 1.226 58 S HN -0.651 7.726 8.310 0.121 0.006 0.541 59 E N 0.626 120.875 120.200 0.082 0.000 4.153 59 E HA -0.382 4.007 4.350 0.066 0.000 0.193 59 E C 0.104 176.784 176.600 0.134 0.000 1.249 59 E CA 3.393 59.847 56.400 0.090 0.000 2.292 59 E CB -1.119 28.629 29.700 0.081 0.000 1.844 59 E HN 0.514 8.904 8.360 0.050 0.000 0.356 60 D N -0.300 120.221 120.400 0.203 0.000 2.144 60 D HA -0.180 4.591 4.640 0.218 0.000 0.200 60 D C 1.784 178.346 176.300 0.437 0.000 0.978 60 D CA 2.868 57.044 54.000 0.295 0.000 0.833 60 D CB 0.150 41.103 40.800 0.255 0.000 0.961 60 D HN -0.226 8.223 8.370 0.201 0.042 0.470 61 L N -0.067 121.363 121.223 0.345 0.000 2.042 61 L HA -0.319 3.761 4.340 -0.433 0.000 0.210 61 L C 1.253 178.112 176.870 -0.017 0.000 1.076 61 L CA 3.574 58.363 54.840 -0.085 0.000 0.749 61 L CB 0.018 41.913 42.059 -0.273 0.000 0.893 61 L HN -0.780 7.554 8.230 0.335 0.097 0.432 62 K N -1.252 119.169 120.400 0.035 0.000 2.002 62 K HA -0.401 3.904 4.320 -0.026 0.000 0.209 62 K C 2.405 179.045 176.600 0.066 0.000 1.048 62 K CA 3.808 60.108 56.287 0.022 0.000 0.930 62 K CB -0.337 32.178 32.500 0.025 0.000 0.714 62 K HN 0.026 8.223 8.250 0.065 0.092 0.438 63 K N -1.841 118.633 120.400 0.124 0.000 2.044 63 K HA -0.424 3.960 4.320 0.108 0.000 0.210 63 K C 2.507 179.230 176.600 0.204 0.000 1.049 63 K CA 3.863 60.240 56.287 0.151 0.000 0.927 63 K CB -0.141 32.462 32.500 0.172 0.000 0.713 63 K HN -0.050 8.280 8.250 0.134 0.000 0.443 64 H N -0.349 118.817 119.070 0.161 0.000 2.299 64 H HA -0.163 4.506 4.556 0.187 0.000 0.302 64 H C 2.309 177.698 175.328 0.101 0.000 1.078 64 H CA 2.848 59.006 56.048 0.185 0.000 1.323 64 H CB -0.118 29.840 29.762 0.327 0.000 1.381 64 H HN 0.226 8.739 8.280 0.389 0.000 0.498 65 G N -1.164 107.617 108.800 -0.031 0.000 2.505 65 G HA2 -0.422 3.452 3.960 -0.144 0.000 0.220 65 G HA3 -0.422 3.389 3.960 -0.112 0.082 0.220 65 G C 1.375 176.234 174.900 -0.068 0.000 1.145 65 G CA 2.534 47.572 45.100 -0.104 0.000 0.761 65 G HN 0.544 8.741 8.290 0.027 0.109 0.571 66 V N 2.819 122.718 119.914 -0.025 0.000 2.261 66 V HA -0.480 3.635 4.120 -0.010 0.000 0.246 66 V C 2.581 178.676 176.094 0.001 0.000 1.047 66 V CA 4.905 67.204 62.300 -0.003 0.000 1.015 66 V CB -0.412 31.421 31.823 0.018 0.000 0.642 66 V HN 0.283 8.464 8.190 0.000 0.009 0.446 67 T N 3.158 117.709 114.554 -0.006 0.000 2.653 67 T HA -0.474 3.900 4.350 0.039 0.000 0.268 67 T C 2.254 176.929 174.700 -0.042 0.000 1.035 67 T CA 4.709 66.807 62.100 -0.004 0.000 1.154 67 T CB -0.490 68.398 68.868 0.033 0.000 0.862 67 T HN -0.454 7.735 8.240 0.012 0.058 0.441 68 V N 1.946 121.776 119.914 -0.140 0.000 2.237 68 V HA -0.435 3.644 4.120 -0.069 0.000 0.245 68 V C 1.621 177.708 176.094 -0.012 0.000 1.046 68 V CA 4.747 66.985 62.300 -0.103 0.000 1.007 68 V CB -0.245 31.471 31.823 -0.177 0.000 0.638 68 V HN 0.359 8.296 8.190 -0.225 0.118 0.445 69 L N -1.910 119.336 121.223 0.038 0.000 2.079 69 L HA -0.458 4.054 4.340 0.286 0.000 0.210 69 L C 2.476 179.484 176.870 0.229 0.000 1.081 69 L CA 3.234 58.194 54.840 0.199 0.000 0.752 69 L CB -0.904 41.239 42.059 0.141 0.000 0.896 69 L HN 0.442 8.561 8.230 -0.008 0.106 0.433 70 T N 0.860 115.484 114.554 0.118 0.000 2.746 70 T HA -0.389 4.051 4.350 0.149 0.000 0.267 70 T C 1.772 176.491 174.700 0.032 0.000 1.039 70 T CA 4.942 67.099 62.100 0.095 0.000 1.142 70 T CB -0.707 68.200 68.868 0.064 0.000 0.866 70 T HN 0.424 8.600 8.240 0.070 0.106 0.444 71 A N 2.168 124.993 122.820 0.008 0.000 1.845 71 A HA -0.257 4.061 4.320 -0.003 0.000 0.215 71 A C 1.722 179.231 177.584 -0.125 0.000 1.195 71 A CA 3.226 55.249 52.037 -0.023 0.000 0.616 71 A CB -0.652 18.356 19.000 0.013 0.000 0.832 71 A HN -0.182 7.979 8.150 0.018 0.000 0.443 72 L N -1.680 119.410 121.223 -0.222 0.000 2.127 72 L HA -0.307 3.697 4.340 -0.561 0.000 0.211 72 L C 2.095 178.633 176.870 -0.554 0.000 1.089 72 L CA 2.577 57.136 54.840 -0.468 0.000 0.757 72 L CB -0.456 41.295 42.059 -0.512 0.000 0.899 72 L HN -0.087 8.057 8.230 -0.143 0.000 0.434 73 G N -1.519 107.017 108.800 -0.439 0.000 2.433 73 G HA2 -0.446 2.587 3.960 -1.545 0.000 0.216 73 G HA3 -0.446 3.497 3.960 -0.098 -0.041 0.216 73 G C 0.441 175.105 174.900 -0.393 0.000 1.186 73 G CA 2.109 46.852 45.100 -0.596 0.000 0.779 73 G HN 0.526 8.522 8.290 -0.152 0.204 0.543 74 A N 2.149 124.858 122.820 -0.185 0.000 1.917 74 A HA -0.316 3.942 4.320 -0.103 0.000 0.219 74 A C 2.080 179.582 177.584 -0.137 0.000 1.182 74 A CA 2.954 54.921 52.037 -0.118 0.000 0.633 74 A CB -0.769 18.203 19.000 -0.047 0.000 0.819 74 A HN 0.069 8.037 8.150 -0.127 0.106 0.448 75 I N -1.259 119.224 120.570 -0.144 0.000 2.127 75 I HA -0.590 3.605 4.170 0.043 0.000 0.241 75 I C 1.801 177.854 176.117 -0.108 0.000 1.075 75 I CA 4.428 65.694 61.300 -0.056 0.000 1.334 75 I CB 0.044 38.011 38.000 -0.055 0.000 1.040 75 I HN -0.636 7.382 8.210 -0.180 0.084 0.405 76 L N -2.191 118.886 121.223 -0.244 0.000 2.012 76 L HA -0.466 3.937 4.340 0.106 0.000 0.210 76 L C 2.759 179.457 176.870 -0.287 0.000 1.073 76 L CA 2.970 57.696 54.840 -0.189 0.000 0.748 76 L CB -0.543 41.230 42.059 -0.476 0.000 0.891 76 L HN 0.102 8.098 8.230 -0.390 0.000 0.431 77 K N -0.044 120.181 120.400 -0.292 0.000 2.063 77 K HA -0.280 3.923 4.320 -0.194 0.000 0.208 77 K C 1.703 178.137 176.600 -0.276 0.000 1.048 77 K CA 2.255 58.405 56.287 -0.228 0.000 0.928 77 K CB -0.361 32.050 32.500 -0.149 0.000 0.713 77 K HN 0.327 8.270 8.250 -0.328 0.110 0.442 78 K N -3.047 117.198 120.400 -0.259 0.000 2.589 78 K HA -0.048 4.183 4.320 -0.149 0.000 0.192 78 K C -0.667 175.625 176.600 -0.513 0.000 1.029 78 K CA 0.252 56.398 56.287 -0.235 0.000 1.031 78 K CB -0.027 32.408 32.500 -0.107 0.000 0.821 78 K HN -0.155 7.890 8.250 -0.213 0.077 0.502 79 K N -3.466 116.363 120.400 -0.951 0.000 3.602 79 K HA -0.486 1.640 4.320 -3.731 -0.045 0.274 79 K C -0.470 175.330 176.600 -1.333 0.000 0.864 79 K CA 1.187 56.285 56.287 -1.982 0.000 0.682 79 K CB -2.887 28.537 32.500 -1.792 0.000 1.576 79 K HN -0.135 7.408 8.250 -0.822 0.215 0.447 80 G N -3.585 104.704 108.800 -0.853 0.000 2.307 80 G HA2 -0.373 3.257 3.960 -0.550 0.000 0.210 80 G HA3 -0.373 3.121 3.960 -0.777 0.000 0.210 80 G C 0.391 174.507 174.900 -1.308 0.000 1.005 80 G CA -0.101 44.477 45.100 -0.869 0.000 0.634 80 G HN -0.201 7.727 8.290 -0.603 0.000 0.496 81 H N 4.416 123.225 119.070 -0.436 0.000 2.970 81 H HA 0.046 4.424 4.556 -0.295 0.000 0.226 81 H C -0.375 174.865 175.328 -0.148 0.000 1.909 81 H CA -1.422 54.458 56.048 -0.279 0.000 1.388 81 H CB -2.595 27.057 29.762 -0.183 0.000 1.773 81 H HN 0.040 7.350 8.280 -1.325 0.175 0.559 82 H N 4.257 123.319 119.070 -0.014 0.000 2.328 82 H HA -0.470 4.095 4.556 0.015 0.000 0.320 82 H C -0.252 175.097 175.328 0.035 0.000 0.704 82 H CA 0.639 56.698 56.048 0.019 0.000 1.169 82 H CB -2.018 27.761 29.762 0.027 0.000 1.424 82 H HN -0.046 7.669 8.280 -0.794 0.089 0.581 83 E N -4.906 115.401 120.200 0.179 0.000 2.971 83 E HA -0.542 3.854 4.350 0.076 0.000 0.278 83 E C -0.533 176.112 176.600 0.074 0.000 1.009 83 E CA 0.973 57.434 56.400 0.102 0.000 0.862 83 E CB -0.400 29.366 29.700 0.109 0.000 1.436 83 E HN -0.168 8.266 8.360 0.187 0.038 0.434 84 A N -6.078 116.786 122.820 0.072 0.000 4.287 84 A HA -0.421 3.931 4.320 0.054 0.000 0.258 84 A C -0.795 176.825 177.584 0.060 0.000 0.811 84 A CA 2.505 54.576 52.037 0.056 0.000 1.245 84 A CB -1.028 17.993 19.000 0.036 0.000 1.055 84 A HN 0.538 8.578 8.150 0.082 0.160 0.763 85 E N -4.188 116.056 120.200 0.074 0.000 3.902 85 E HA 0.111 4.500 4.350 0.066 0.000 0.247 85 E C 1.203 177.855 176.600 0.087 0.000 1.284 85 E CA -0.246 56.197 56.400 0.072 0.000 1.773 85 E CB 1.697 31.434 29.700 0.062 0.000 1.684 85 E HN -0.489 7.767 8.360 0.084 0.155 0.762 86 L N -2.321 118.958 121.223 0.094 0.000 3.159 86 L HA -0.515 4.055 4.340 0.115 -0.161 0.370 86 L C 0.669 177.590 176.870 0.085 0.000 1.458 86 L CA 2.729 57.627 54.840 0.096 0.000 3.093 86 L CB -1.488 40.620 42.059 0.081 0.000 1.152 86 L HN 0.128 8.413 8.230 0.092 0.000 0.779 87 K N -1.415 119.029 120.400 0.073 0.000 2.081 87 K HA -0.476 3.884 4.320 0.066 0.000 0.222 87 K C -0.911 175.732 176.600 0.071 0.000 1.055 87 K CA 5.169 61.497 56.287 0.067 0.000 0.954 87 K CB -2.046 30.489 32.500 0.059 0.000 0.732 87 K HN 0.011 8.195 8.250 0.071 0.109 0.458 88 P HA -0.209 4.245 4.420 0.057 0.000 0.216 88 P C 1.440 178.811 177.300 0.120 0.000 1.150 88 P CA 2.814 65.962 63.100 0.079 0.000 0.837 88 P CB -0.323 31.424 31.700 0.080 0.000 0.786 89 L N -2.510 118.809 121.223 0.162 0.000 2.109 89 L HA -0.064 4.479 4.340 0.338 0.000 0.207 89 L C 2.022 179.078 176.870 0.311 0.000 1.086 89 L CA 2.121 57.123 54.840 0.270 0.000 0.760 89 L CB -0.200 41.992 42.059 0.221 0.000 0.910 89 L HN 0.086 8.295 8.230 0.134 0.102 0.437 90 A N -0.225 122.700 122.820 0.176 0.000 1.883 90 A HA -0.467 4.000 4.320 0.246 0.000 0.217 90 A C 1.667 179.332 177.584 0.135 0.000 1.186 90 A CA 3.250 55.406 52.037 0.199 0.000 0.624 90 A CB -0.844 18.243 19.000 0.144 0.000 0.822 90 A HN 0.172 8.218 8.150 0.130 0.182 0.444 91 Q N -1.401 118.408 119.800 0.014 0.000 2.030 91 Q HA -0.390 3.768 4.340 -0.303 0.000 0.204 91 Q C 2.507 178.411 176.000 -0.160 0.000 0.986 91 Q CA 3.393 59.116 55.803 -0.133 0.000 0.843 91 Q CB -0.023 28.676 28.738 -0.065 0.000 0.904 91 Q HN 0.419 8.611 8.270 0.053 0.110 0.420 92 S N 0.475 116.146 115.700 -0.048 0.000 2.351 92 S HA -0.330 3.978 4.470 -0.270 0.000 0.220 92 S C 2.255 176.611 174.600 -0.408 0.000 1.035 92 S CA 3.243 61.325 58.200 -0.198 0.000 1.031 92 S CB -0.069 63.113 63.200 -0.030 0.000 0.928 92 S HN -0.269 8.082 8.310 0.068 0.000 0.433 93 H N 2.068 121.146 119.070 0.013 0.000 2.489 93 H HA -0.221 4.431 4.556 0.160 0.000 0.293 93 H C 2.057 177.366 175.328 -0.031 0.000 1.066 93 H CA 3.404 59.525 56.048 0.121 0.000 1.305 93 H CB -0.519 29.413 29.762 0.283 0.000 1.386 93 H HN -0.290 8.225 8.280 0.391 0.000 0.551 94 A N -0.320 122.387 122.820 -0.188 0.000 1.826 94 A HA -0.205 3.541 4.320 -0.955 0.000 0.214 94 A C 1.343 178.618 177.584 -0.515 0.000 1.212 94 A CA 2.685 54.295 52.037 -0.712 0.000 0.605 94 A CB -0.201 18.052 19.000 -1.244 0.000 0.861 94 A HN -0.062 7.863 8.150 -0.119 0.154 0.447 95 T N -3.011 111.263 114.554 -0.466 0.000 2.812 95 T HA -0.222 4.021 4.350 -0.179 0.000 0.264 95 T C 2.138 176.679 174.700 -0.265 0.000 1.042 95 T CA 3.545 65.476 62.100 -0.281 0.000 1.140 95 T CB -0.036 68.707 68.868 -0.207 0.000 0.870 95 T HN 0.043 7.989 8.240 -0.491 0.000 0.445 96 K N -0.772 119.366 120.400 -0.438 0.000 2.287 96 K HA 0.057 4.223 4.320 -0.258 0.000 0.199 96 K C 1.572 177.915 176.600 -0.428 0.000 1.061 96 K CA 1.233 57.233 56.287 -0.478 0.000 0.976 96 K CB 1.066 33.163 32.500 -0.670 0.000 0.898 96 K HN -0.031 7.888 8.250 -0.553 0.000 0.492 97 H N -3.843 115.144 119.070 -0.138 0.000 2.556 97 H HA 0.027 4.511 4.556 -0.120 0.000 0.268 97 H C -0.205 175.089 175.328 -0.057 0.000 0.996 97 H CA -0.293 55.694 56.048 -0.102 0.000 1.157 97 H CB -0.114 29.558 29.762 -0.150 0.000 1.355 97 H HN -0.474 7.304 8.280 -0.837 0.000 0.597 98 K N -2.310 118.061 120.400 -0.049 0.000 3.139 98 K HA -0.230 4.042 4.320 -0.080 0.000 0.251 98 K C -0.314 176.230 176.600 -0.094 0.000 1.230 98 K CA 0.029 56.264 56.287 -0.086 0.000 0.763 98 K CB -1.842 30.585 32.500 -0.120 0.000 1.512 98 K HN -0.510 7.606 8.250 -0.116 0.064 0.521 99 I N -4.627 115.895 120.570 -0.081 0.000 4.899 99 I HA -0.441 3.798 4.170 -0.174 -0.173 0.039 99 I C -1.774 174.413 176.117 0.116 0.000 0.635 99 I CA 3.166 64.431 61.300 -0.058 0.000 0.249 99 I CB -2.576 35.395 38.000 -0.049 0.000 0.341 99 I HN -0.281 7.857 8.210 -0.119 0.000 0.151 100 P HA 0.011 4.575 4.420 0.241 0.000 0.265 100 P C 0.793 178.111 177.300 0.029 0.000 1.187 100 P CA 0.516 63.674 63.100 0.098 0.000 0.766 100 P CB 0.370 32.067 31.700 -0.005 0.000 0.820 101 I N 3.767 124.321 120.570 -0.026 0.000 2.094 101 I HA -0.579 3.545 4.170 -0.076 0.000 0.236 101 I C 2.124 178.211 176.117 -0.050 0.000 1.016 101 I CA 3.331 64.577 61.300 -0.090 0.000 1.294 101 I CB -0.287 37.600 38.000 -0.187 0.000 1.006 101 I HN 0.420 8.596 8.210 -0.056 0.000 0.397 102 K N -2.139 118.183 120.400 -0.130 0.000 5.968 102 K HA -0.546 3.602 4.320 -0.288 0.000 0.416 102 K C 2.038 178.463 176.600 -0.291 0.000 0.672 102 K CA 3.053 59.191 56.287 -0.249 0.000 1.347 102 K CB -1.475 30.859 32.500 -0.277 0.000 1.063 102 K HN 0.218 8.391 8.250 -0.129 0.000 0.824 103 Y N -1.827 118.284 120.300 -0.314 0.000 2.241 103 Y HA -0.260 4.217 4.550 -0.122 0.000 0.286 103 Y C 2.221 178.149 175.900 0.047 0.000 1.166 103 Y CA 0.911 58.962 58.100 -0.083 0.000 1.203 103 Y CB -0.685 37.863 38.460 0.148 0.000 0.977 103 Y HN -0.468 7.889 8.280 0.166 0.022 0.529 104 L N -3.261 118.074 121.223 0.186 0.000 2.201 104 L HA -0.388 4.098 4.340 0.244 0.000 0.212 104 L C 2.014 178.969 176.870 0.143 0.000 1.105 104 L CA 2.555 57.508 54.840 0.187 0.000 0.775 104 L CB -1.018 41.147 42.059 0.177 0.000 0.913 104 L HN 0.255 8.420 8.230 0.146 0.154 0.440 105 E N -0.027 120.200 120.200 0.045 0.000 2.152 105 E HA -0.206 4.202 4.350 0.097 0.000 0.192 105 E C 2.640 179.358 176.600 0.197 0.000 0.983 105 E CA 2.644 59.083 56.400 0.064 0.000 0.818 105 E CB -0.286 29.395 29.700 -0.033 0.000 0.758 105 E HN 0.016 8.195 8.360 -0.048 0.152 0.467 106 F N -0.124 119.818 119.950 -0.013 0.000 2.146 106 F HA -0.160 4.311 4.527 -0.093 0.000 0.298 106 F C 2.366 178.180 175.800 0.024 0.000 1.096 106 F CA 1.501 59.431 58.000 -0.116 0.000 1.275 106 F CB -0.843 37.900 39.000 -0.427 0.000 1.008 106 F HN -0.693 7.528 8.300 0.064 0.118 0.480 107 I N -0.042 120.680 120.570 0.254 0.000 2.493 107 I HA -0.525 3.729 4.170 0.142 0.000 0.254 107 I C 1.221 177.431 176.117 0.157 0.000 1.160 107 I CA 3.472 64.876 61.300 0.174 0.000 1.445 107 I CB -0.349 37.747 38.000 0.160 0.000 1.086 107 I HN 0.552 8.924 8.210 0.269 0.000 0.433 108 S N 1.033 116.838 115.700 0.174 0.000 2.359 108 S HA -0.428 4.132 4.470 0.151 0.000 0.224 108 S C 1.780 176.485 174.600 0.175 0.000 1.035 108 S CA 4.398 62.696 58.200 0.164 0.000 1.018 108 S CB -0.828 62.465 63.200 0.156 0.000 0.876 108 S HN 0.111 8.330 8.310 0.187 0.204 0.448 109 E N 1.518 121.836 120.200 0.197 0.000 2.058 109 E HA -0.350 4.119 4.350 0.199 0.000 0.194 109 E C 1.860 178.571 176.600 0.186 0.000 0.997 109 E CA 2.645 59.168 56.400 0.204 0.000 0.801 109 E CB -0.449 29.395 29.700 0.240 0.000 0.746 109 E HN -0.209 8.281 8.360 0.217 0.000 0.450 110 A N -0.341 122.569 122.820 0.150 0.000 1.865 110 A HA -0.354 4.018 4.320 0.087 0.000 0.217 110 A C 2.033 179.675 177.584 0.096 0.000 1.191 110 A CA 3.349 55.442 52.037 0.093 0.000 0.623 110 A CB -0.574 18.440 19.000 0.024 0.000 0.826 110 A HN 0.048 8.236 8.150 0.165 0.061 0.444 111 I N -0.971 119.654 120.570 0.092 0.000 2.118 111 I HA -0.647 3.544 4.170 0.035 0.000 0.241 111 I C 1.850 178.009 176.117 0.070 0.000 1.070 111 I CA 4.752 66.099 61.300 0.080 0.000 1.327 111 I CB -0.122 37.956 38.000 0.130 0.000 1.034 111 I HN 0.212 8.374 8.210 0.106 0.111 0.405 112 I N -1.355 119.308 120.570 0.156 0.000 2.208 112 I HA -0.585 3.738 4.170 0.256 0.000 0.245 112 I C 2.132 178.342 176.117 0.155 0.000 1.097 112 I CA 3.035 64.473 61.300 0.229 0.000 1.363 112 I CB -1.723 36.454 38.000 0.296 0.000 1.051 112 I HN 0.183 8.498 8.210 0.176 0.000 0.413 113 H N 1.555 120.672 119.070 0.078 0.000 2.267 113 H HA -0.381 4.229 4.556 0.091 0.000 0.297 113 H C 2.606 177.906 175.328 -0.046 0.000 1.080 113 H CA 4.630 60.701 56.048 0.037 0.000 1.278 113 H CB 0.274 30.037 29.762 0.003 0.000 1.365 113 H HN 0.250 8.501 8.280 0.240 0.174 0.489 114 V N 0.379 120.285 119.914 -0.014 0.000 2.287 114 V HA -0.510 3.528 4.120 -0.136 0.000 0.248 114 V C 1.678 177.566 176.094 -0.342 0.000 1.053 114 V CA 4.923 67.119 62.300 -0.173 0.000 1.027 114 V CB -0.454 31.250 31.823 -0.198 0.000 0.646 114 V HN 0.258 8.499 8.190 0.085 0.000 0.447 115 L N 0.034 121.044 121.223 -0.355 0.000 1.989 115 L HA -0.464 3.678 4.340 -0.331 0.000 0.211 115 L C 2.430 178.945 176.870 -0.591 0.000 1.071 115 L CA 3.511 57.990 54.840 -0.603 0.000 0.749 115 L CB -0.791 40.514 42.059 -1.257 0.000 0.890 115 L HN 0.310 8.387 8.230 -0.255 0.000 0.431 116 H N -0.846 118.024 119.070 -0.334 0.000 2.387 116 H HA -0.242 4.452 4.556 0.230 0.000 0.299 116 H C 1.843 177.069 175.328 -0.170 0.000 1.090 116 H CA 3.214 59.252 56.048 -0.017 0.000 1.332 116 H CB 0.294 30.114 29.762 0.098 0.000 1.386 116 H HN 0.400 8.554 8.280 -0.210 0.000 0.516 117 S N -1.019 114.552 115.700 -0.214 0.000 2.355 117 S HA -0.147 4.233 4.470 -0.150 0.000 0.222 117 S C 1.184 175.623 174.600 -0.269 0.000 1.031 117 S CA 2.525 60.580 58.200 -0.243 0.000 0.993 117 S CB 0.340 63.340 63.200 -0.333 0.000 0.859 117 S HN 0.037 8.159 8.310 -0.314 0.000 0.453 118 R N -1.290 118.929 120.500 -0.468 0.000 2.127 118 R HA -0.087 3.981 4.340 -0.454 0.000 0.217 118 R C 1.013 176.898 176.300 -0.692 0.000 1.074 118 R CA 1.906 57.588 56.100 -0.696 0.000 0.991 118 R CB 1.144 30.744 30.300 -1.167 0.000 0.895 118 R HN -0.160 7.804 8.270 -0.510 0.000 0.450 119 H N -2.761 116.219 119.070 -0.150 0.000 2.551 119 H HA 0.530 5.051 4.556 -0.059 0.000 0.238 119 H C -2.699 172.586 175.328 -0.072 0.000 1.345 119 H CA -3.538 52.451 56.048 -0.098 0.000 1.105 119 H CB -0.363 29.327 29.762 -0.121 0.000 1.805 119 H HN 0.141 8.043 8.280 -0.456 0.105 0.553 120 P HA 0.054 4.415 4.420 -0.099 0.000 0.274 120 P C 1.409 178.747 177.300 0.064 0.000 1.260 120 P CA 0.477 63.591 63.100 0.024 0.000 0.793 120 P CB 0.746 32.502 31.700 0.093 0.000 1.048 121 G N 0.805 109.652 108.800 0.078 0.000 3.548 121 G HA2 -0.428 3.572 3.960 0.067 0.000 0.224 121 G HA3 -0.428 3.569 3.960 0.062 0.000 0.224 121 G C 0.363 175.300 174.900 0.062 0.000 1.351 121 G CA 1.606 46.747 45.100 0.068 0.000 0.905 121 G HN 0.421 8.780 8.290 0.115 0.000 0.561 122 D N 1.612 122.066 120.400 0.091 0.000 2.216 122 D HA -0.082 4.598 4.640 0.067 0.000 0.208 122 D C 0.991 177.377 176.300 0.143 0.000 0.960 122 D CA 1.083 55.152 54.000 0.115 0.000 0.861 122 D CB 0.884 41.788 40.800 0.174 0.000 0.985 122 D HN -0.133 8.222 8.370 0.104 0.078 0.493 123 F N 4.186 124.103 119.950 -0.056 0.000 2.659 123 F HA -0.044 4.464 4.527 -0.030 0.000 0.360 123 F C -1.773 173.925 175.800 -0.170 0.000 1.218 123 F CA -0.288 57.634 58.000 -0.130 0.000 1.317 123 F CB -1.441 37.432 39.000 -0.211 0.000 1.697 123 F HN -0.165 8.249 8.300 0.189 0.000 0.637 124 G N -0.040 108.652 108.800 -0.180 0.000 2.557 124 G HA2 0.030 4.001 3.960 0.019 0.000 0.302 124 G HA3 0.030 3.962 3.960 -0.046 0.000 0.302 124 G C -0.485 174.289 174.900 -0.209 0.000 1.311 124 G CA -1.469 43.568 45.100 -0.105 0.000 1.030 124 G HN -0.238 7.921 8.290 -0.108 0.066 0.509 125 A N -0.020 122.739 122.820 -0.102 0.000 1.909 125 A HA -0.372 3.999 4.320 -0.097 -0.108 0.221 125 A C 1.381 178.875 177.584 -0.150 0.000 1.223 125 A CA 3.521 55.495 52.037 -0.105 0.000 0.658 125 A CB -0.326 18.641 19.000 -0.055 0.000 0.831 125 A HN 0.478 8.605 8.150 -0.038 0.000 0.462 126 D N -1.539 118.784 120.400 -0.128 0.000 2.097 126 D HA -0.271 4.311 4.640 -0.098 0.000 0.195 126 D C 1.452 177.655 176.300 -0.161 0.000 0.989 126 D CA 2.271 56.202 54.000 -0.116 0.000 0.827 126 D CB -1.186 39.567 40.800 -0.078 0.000 0.966 126 D HN -0.040 8.269 8.370 -0.103 0.000 0.456 127 A N 0.969 123.647 122.820 -0.236 0.000 1.841 127 A HA -0.376 3.887 4.320 -0.095 0.000 0.214 127 A C 1.977 179.261 177.584 -0.501 0.000 1.195 127 A CA 2.946 54.812 52.037 -0.286 0.000 0.611 127 A CB -0.409 18.433 19.000 -0.263 0.000 0.835 127 A HN -0.444 7.564 8.150 -0.236 0.000 0.443 128 Q N -1.452 117.780 119.800 -0.947 0.000 2.096 128 Q HA -0.377 3.581 4.340 -0.637 0.000 0.204 128 Q C 2.582 178.472 176.000 -0.183 0.000 0.982 128 Q CA 2.923 58.330 55.803 -0.661 0.000 0.850 128 Q CB -0.419 28.026 28.738 -0.489 0.000 0.901 128 Q HN 0.297 7.974 8.270 -0.988 0.000 0.422 129 G N -1.106 107.595 108.800 -0.164 0.000 2.422 129 G HA2 -0.356 3.572 3.960 -0.054 0.000 0.218 129 G HA3 -0.356 3.551 3.960 -0.090 0.000 0.218 129 G C 0.645 175.496 174.900 -0.081 0.000 1.146 129 G CA 1.611 46.658 45.100 -0.088 0.000 0.769 129 G HN 0.499 8.555 8.290 -0.213 0.107 0.547 130 A N 3.563 126.322 122.820 -0.100 0.000 1.854 130 A HA -0.208 4.021 4.320 -0.152 0.000 0.214 130 A C 1.603 179.145 177.584 -0.071 0.000 1.192 130 A CA 2.494 54.464 52.037 -0.112 0.000 0.611 130 A CB -0.398 18.540 19.000 -0.103 0.000 0.832 130 A HN -0.161 7.794 8.150 -0.128 0.118 0.442 131 M N -0.623 119.002 119.600 0.042 0.000 2.065 131 M HA -0.495 4.047 4.480 0.103 0.000 0.259 131 M C 1.634 177.991 176.300 0.096 0.000 1.069 131 M CA 3.353 58.737 55.300 0.142 0.000 1.110 131 M CB -0.062 32.763 32.600 0.374 0.000 1.328 131 M HN 0.383 8.699 8.290 0.043 0.000 0.405 132 N N -1.038 117.714 118.700 0.087 0.000 2.061 132 N HA -0.436 4.367 4.740 0.106 0.000 0.193 132 N C 1.898 177.423 175.510 0.025 0.000 1.030 132 N CA 3.865 56.958 53.050 0.071 0.000 0.856 132 N CB -0.024 38.498 38.487 0.059 0.000 1.023 132 N HN 0.173 8.491 8.380 0.080 0.111 0.424 133 K N -0.029 120.356 120.400 -0.025 0.000 2.032 133 K HA -0.340 4.130 4.320 -0.034 -0.170 0.209 133 K C 2.197 178.759 176.600 -0.063 0.000 1.048 133 K CA 3.350 59.601 56.287 -0.059 0.000 0.927 133 K CB -0.033 32.398 32.500 -0.114 0.000 0.712 133 K HN 0.017 8.134 8.250 -0.038 0.110 0.441 134 A N 0.195 122.956 122.820 -0.099 0.000 1.883 134 A HA -0.244 4.020 4.320 -0.094 0.000 0.217 134 A C 2.324 179.939 177.584 0.052 0.000 1.186 134 A CA 3.215 55.212 52.037 -0.067 0.000 0.624 134 A CB -0.791 18.150 19.000 -0.098 0.000 0.822 134 A HN 0.258 8.167 8.150 -0.114 0.172 0.444 135 L N -2.128 119.135 121.223 0.067 0.000 2.046 135 L HA -0.409 4.030 4.340 0.165 0.000 0.208 135 L C 2.399 179.353 176.870 0.141 0.000 1.077 135 L CA 3.250 58.169 54.840 0.132 0.000 0.747 135 L CB -1.271 40.864 42.059 0.126 0.000 0.896 135 L HN 0.515 8.776 8.230 0.053 0.000 0.432 136 E N -0.558 119.682 120.200 0.067 0.000 2.051 136 E HA -0.411 3.951 4.350 0.021 0.000 0.192 136 E C 2.789 179.391 176.600 0.003 0.000 0.991 136 E CA 3.512 59.927 56.400 0.026 0.000 0.799 136 E CB -0.084 29.621 29.700 0.009 0.000 0.748 136 E HN 0.172 8.485 8.360 0.050 0.077 0.449 137 L N -1.046 120.193 121.223 0.026 0.000 2.012 137 L HA -0.412 3.945 4.340 0.029 0.000 0.210 137 L C 2.100 178.927 176.870 -0.071 0.000 1.073 137 L CA 2.957 57.819 54.840 0.037 0.000 0.748 137 L CB -0.485 41.667 42.059 0.155 0.000 0.891 137 L HN 0.312 8.455 8.230 0.030 0.105 0.431 138 F N -0.066 119.762 119.950 -0.204 0.000 2.069 138 F HA -0.503 3.700 4.527 -0.540 0.000 0.298 138 F C 1.603 177.265 175.800 -0.230 0.000 1.113 138 F CA 3.541 61.357 58.000 -0.306 0.000 1.214 138 F CB -0.222 38.647 39.000 -0.219 0.000 0.978 138 F HN 0.145 8.457 8.300 0.146 0.076 0.474 139 R N -1.192 119.062 120.500 -0.410 0.000 2.096 139 R HA -0.491 3.448 4.340 -0.669 0.000 0.240 139 R C 2.412 178.478 176.300 -0.391 0.000 1.139 139 R CA 3.899 59.737 56.100 -0.437 0.000 0.952 139 R CB -0.359 29.846 30.300 -0.158 0.000 0.854 139 R HN 0.428 8.682 8.270 -0.027 0.000 0.436 140 K N -1.045 119.209 120.400 -0.244 0.000 2.097 140 K HA -0.285 3.932 4.320 -0.172 0.000 0.206 140 K C 2.199 178.680 176.600 -0.198 0.000 1.049 140 K CA 2.950 59.131 56.287 -0.176 0.000 0.933 140 K CB -0.381 32.069 32.500 -0.083 0.000 0.717 140 K HN 0.161 8.195 8.250 -0.178 0.109 0.442 141 D N -0.054 120.195 120.400 -0.252 0.000 2.097 141 D HA -0.235 4.364 4.640 -0.067 0.000 0.197 141 D C 2.221 178.362 176.300 -0.266 0.000 0.984 141 D CA 4.103 57.986 54.000 -0.195 0.000 0.826 141 D CB 0.066 40.725 40.800 -0.236 0.000 0.973 141 D HN -0.041 7.914 8.370 -0.323 0.221 0.460 142 I N -0.195 120.087 120.570 -0.480 0.000 2.208 142 I HA -0.587 3.379 4.170 -0.338 0.000 0.245 142 I C 1.655 177.441 176.117 -0.552 0.000 1.097 142 I CA 3.804 64.789 61.300 -0.525 0.000 1.363 142 I CB -0.321 37.230 38.000 -0.748 0.000 1.051 142 I HN 0.070 7.891 8.210 -0.649 0.000 0.413 143 A N -0.691 121.825 122.820 -0.507 0.000 1.883 143 A HA -0.395 3.606 4.320 -0.531 0.000 0.217 143 A C 1.899 179.405 177.584 -0.130 0.000 1.186 143 A CA 3.272 55.091 52.037 -0.363 0.000 0.624 143 A CB -1.077 17.777 19.000 -0.244 0.000 0.822 143 A HN 0.272 7.965 8.150 -0.471 0.175 0.444 144 A N -2.117 120.645 122.820 -0.097 0.000 1.902 144 A HA -0.305 4.018 4.320 0.006 0.000 0.217 144 A C 2.153 179.756 177.584 0.032 0.000 1.181 144 A CA 3.010 55.038 52.037 -0.015 0.000 0.623 144 A CB -0.691 18.304 19.000 -0.010 0.000 0.818 144 A HN 0.180 8.176 8.150 -0.141 0.069 0.443 145 K N -0.864 119.546 120.400 0.018 0.000 2.097 145 K HA -0.250 4.116 4.320 0.077 0.000 0.206 145 K C 2.266 178.983 176.600 0.194 0.000 1.049 145 K CA 2.537 58.874 56.287 0.083 0.000 0.933 145 K CB -0.538 31.996 32.500 0.056 0.000 0.717 145 K HN 0.205 8.237 8.250 -0.057 0.183 0.442 146 Y N -1.986 118.295 120.300 -0.032 0.000 2.333 146 Y HA -0.309 4.216 4.550 -0.041 0.000 0.290 146 Y C 1.949 177.905 175.900 0.093 0.000 1.144 146 Y CA 1.170 59.272 58.100 0.004 0.000 1.228 146 Y CB -1.042 37.406 38.460 -0.020 0.000 0.985 146 Y HN 0.542 8.751 8.280 0.205 0.194 0.542 147 K N -0.719 119.806 120.400 0.208 0.000 2.007 147 K HA -0.290 4.200 4.320 0.139 -0.086 0.206 147 K C 2.924 179.594 176.600 0.117 0.000 1.047 147 K CA 3.160 59.529 56.287 0.136 0.000 0.937 147 K CB -0.279 32.271 32.500 0.083 0.000 0.718 147 K HN -0.352 7.847 8.250 0.170 0.154 0.438 148 E N 1.022 121.285 120.200 0.105 0.000 2.070 148 E HA -0.332 4.058 4.350 0.067 0.000 0.197 148 E C 2.160 178.823 176.600 0.105 0.000 1.004 148 E CA 2.729 59.181 56.400 0.086 0.000 0.805 148 E CB -0.171 29.574 29.700 0.075 0.000 0.744 148 E HN -0.269 8.153 8.360 0.103 0.000 0.451 149 L N -5.775 115.539 121.223 0.152 0.000 2.551 149 L HA -0.130 4.301 4.340 0.151 0.000 0.228 149 L C 0.192 177.223 176.870 0.269 0.000 1.153 149 L CA 0.297 55.263 54.840 0.211 0.000 0.851 149 L CB -0.017 42.154 42.059 0.187 0.000 0.959 149 L HN -0.000 8.325 8.230 0.159 0.000 0.451 150 G N -3.658 105.249 108.800 0.178 0.000 2.341 150 G HA2 -0.316 3.710 3.960 0.017 0.000 0.278 150 G HA3 -0.316 3.607 3.960 -0.061 0.000 0.278 150 G C -0.713 174.091 174.900 -0.160 0.000 1.111 150 G CA 0.573 45.679 45.100 0.011 0.000 0.982 150 G HN -0.242 7.934 8.290 0.166 0.213 0.502 151 Y N -1.752 118.523 120.300 -0.042 0.000 3.011 151 Y HA 0.167 4.669 4.550 -0.081 0.000 0.231 151 Y C 0.951 176.844 175.900 -0.012 0.000 0.983 151 Y CA 0.827 58.882 58.100 -0.076 0.000 1.429 151 Y CB 1.029 39.361 38.460 -0.213 0.000 1.491 151 Y HN 0.440 8.886 8.280 0.276 0.000 0.444 152 Q N -0.302 119.639 119.800 0.235 0.000 2.291 152 Q HA -0.104 4.330 4.340 0.157 0.000 0.205 152 Q C 0.968 177.023 176.000 0.092 0.000 0.970 152 Q CA 0.909 56.816 55.803 0.173 0.000 0.876 152 Q CB 0.407 29.269 28.738 0.207 0.000 0.935 152 Q HN -0.360 7.954 8.270 0.312 0.143 0.455 153 G N 0.000 108.844 108.800 0.074 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.978 3.960 0.029 0.000 0.244 153 G CA 0.000 45.122 45.100 0.037 0.000 0.502 153 G HN 0.000 8.311 8.290 0.096 0.037 0.925