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 1xoy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSAESASQIP KGQVDLLDFI DWSGVECLNQ SSSHSLPNAL KQGYREDEGL DATA SEQUENCE NLESDADEQL LIYIPFNQVI KLHSFAIKGP EEEGPKTVKF FSNKEHMCFS DATA SEQUENCE NVNDFPPSDT AELTEENLKG KPVVLKYVKF QNVRSLTIFI EANQSGSEVT DATA SEQUENCE KVQKIALYGS T 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 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 1 S C 0.000 174.596 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 2 S N 4.281 119.960 115.700 -0.035 0.000 2.400 2 S HA 0.199 4.903 4.470 -0.037 -0.256 0.295 2 S C -0.607 173.963 174.600 -0.050 0.000 1.113 2 S CA 0.171 58.348 58.200 -0.039 0.000 1.064 2 S CB 0.148 63.325 63.200 -0.038 0.000 0.990 2 S HN 0.220 8.507 8.310 -0.038 0.000 0.502 3 A N 7.094 129.896 122.820 -0.031 0.000 2.340 3 A HA 0.440 4.710 4.320 -0.083 0.000 0.297 3 A C -2.230 175.357 177.584 0.004 0.000 1.195 3 A CA -0.498 51.509 52.037 -0.050 0.000 0.769 3 A CB 1.437 20.364 19.000 -0.123 0.000 1.163 3 A HN 0.161 8.582 8.150 -0.002 -0.272 0.472 4 E N 2.378 122.571 120.200 -0.013 0.000 2.446 4 E HA 0.370 4.743 4.350 0.038 0.000 0.269 4 E C -1.485 175.106 176.600 -0.016 0.000 0.977 4 E CA -0.865 55.540 56.400 0.009 0.000 0.854 4 E CB 1.978 31.687 29.700 0.014 0.000 1.545 4 E HN 0.186 8.523 8.360 -0.038 0.000 0.448 5 S N -0.209 115.488 115.700 -0.006 0.000 6.612 5 S HA 0.019 4.466 4.470 -0.039 0.000 0.085 5 S C -1.250 173.344 174.600 -0.010 0.000 1.265 5 S CA 0.636 58.820 58.200 -0.027 0.000 1.330 5 S CB 0.915 64.084 63.200 -0.052 0.000 1.817 5 S HN 0.101 8.419 8.310 0.014 0.000 0.551 6 A N 1.783 124.608 122.820 0.007 0.000 3.266 6 A HA 0.252 4.581 4.320 0.015 0.000 0.310 6 A C -1.536 176.076 177.584 0.047 0.000 1.066 6 A CA 0.021 52.069 52.037 0.018 0.000 0.839 6 A CB 0.778 19.782 19.000 0.007 0.000 1.192 6 A HN -0.249 7.909 8.150 0.013 0.000 0.496 7 S N 1.565 117.304 115.700 0.064 0.000 2.472 7 S HA 0.148 4.698 4.470 0.133 0.000 0.303 7 S C -0.739 173.918 174.600 0.095 0.000 1.099 7 S CA -0.275 57.991 58.200 0.110 0.000 1.077 7 S CB 1.204 64.484 63.200 0.133 0.000 1.031 7 S HN -0.153 8.187 8.310 0.050 0.000 0.487 8 Q N 6.640 126.500 119.800 0.100 0.000 2.394 8 Q HA 0.146 4.505 4.340 0.032 0.000 0.259 8 Q C -1.482 174.520 176.000 0.002 0.000 1.021 8 Q CA -0.697 55.126 55.803 0.034 0.000 0.805 8 Q CB 0.411 29.145 28.738 -0.006 0.000 1.226 8 Q HN 0.422 8.778 8.270 0.143 0.000 0.476 9 I N 6.524 127.109 120.570 0.024 0.000 2.312 9 I HA 0.253 4.400 4.170 -0.039 0.000 0.291 9 I C -0.950 175.138 176.117 -0.048 0.000 1.031 9 I CA -2.729 58.574 61.300 0.005 0.000 1.293 9 I CB -0.472 37.578 38.000 0.083 0.000 1.403 9 I HN 0.065 8.300 8.210 0.042 0.000 0.484 10 P HA 0.261 4.637 4.420 -0.073 0.000 0.312 10 P C -1.876 175.388 177.300 -0.060 0.000 1.308 10 P CA -1.084 61.959 63.100 -0.095 0.000 0.743 10 P CB 1.201 32.814 31.700 -0.145 0.000 1.364 11 K N -0.888 119.479 120.400 -0.056 0.000 2.292 11 K HA -0.001 4.299 4.320 -0.033 0.000 0.270 11 K C -0.179 176.389 176.600 -0.053 0.000 1.062 11 K CA 0.094 56.355 56.287 -0.043 0.000 0.916 11 K CB -0.091 32.387 32.500 -0.036 0.000 1.166 11 K HN 0.056 8.269 8.250 -0.061 0.000 0.458 12 G N 4.193 112.960 108.800 -0.056 0.000 3.675 12 G HA2 -0.228 3.666 3.960 -0.110 0.000 0.206 12 G HA3 -0.228 3.693 3.960 -0.066 0.000 0.206 12 G C -2.448 172.400 174.900 -0.087 0.000 1.086 12 G CA 0.523 45.574 45.100 -0.083 0.000 0.894 12 G HN 0.267 8.531 8.290 -0.044 0.000 0.412 13 Q N 0.118 119.903 119.800 -0.026 0.000 2.359 13 Q HA 0.721 5.178 4.340 0.002 -0.115 0.274 13 Q C -2.415 173.628 176.000 0.071 0.000 1.074 13 Q CA -1.568 54.256 55.803 0.034 0.000 0.810 13 Q CB 3.218 32.037 28.738 0.135 0.000 1.342 13 Q HN -0.465 7.782 8.270 -0.038 0.000 0.427 14 V N 0.834 120.823 119.914 0.125 0.000 2.850 14 V HA 0.429 4.658 4.120 0.182 0.000 0.315 14 V C -1.587 174.706 176.094 0.331 0.000 1.064 14 V CA -2.544 59.877 62.300 0.201 0.000 0.979 14 V CB 3.647 35.588 31.823 0.197 0.000 1.039 14 V HN 0.975 9.101 8.190 0.087 0.116 0.452 15 D N 4.511 125.142 120.400 0.386 0.000 2.382 15 D HA -0.009 4.938 4.640 0.316 -0.117 0.245 15 D C -0.808 175.689 176.300 0.328 0.000 1.120 15 D CA 0.588 54.790 54.000 0.336 0.000 0.890 15 D CB 0.854 41.825 40.800 0.285 0.000 1.201 15 D HN 0.047 8.615 8.370 0.330 0.000 0.433 16 L N 1.657 122.991 121.223 0.185 0.000 2.667 16 L HA 0.215 4.912 4.340 0.596 0.000 0.232 16 L C 0.039 177.114 176.870 0.341 0.000 1.138 16 L CA -0.949 54.080 54.840 0.314 0.000 0.921 16 L CB -0.498 41.622 42.059 0.102 0.000 1.180 16 L HN 0.593 8.811 8.230 -0.020 0.000 0.487 17 L N 1.421 122.785 121.223 0.236 0.000 2.056 17 L HA -0.443 4.031 4.340 0.224 0.000 0.207 17 L C 1.101 178.196 176.870 0.375 0.000 1.078 17 L CA 3.517 58.520 54.840 0.272 0.000 0.749 17 L CB -0.184 42.015 42.059 0.233 0.000 0.901 17 L HN -0.710 7.680 8.230 0.187 -0.048 0.433 18 D N -1.855 118.697 120.400 0.253 0.000 2.317 18 D HA -0.185 4.582 4.640 0.211 0.000 0.211 18 D C 0.559 176.880 176.300 0.035 0.000 0.966 18 D CA 2.423 56.494 54.000 0.119 0.000 0.876 18 D CB 0.342 41.104 40.800 -0.064 0.000 0.927 18 D HN -0.391 8.414 8.370 0.228 -0.298 0.519 19 F N -4.512 115.559 119.950 0.202 0.000 2.765 19 F HA -0.016 4.614 4.527 0.170 0.000 0.302 19 F C -0.575 175.400 175.800 0.290 0.000 1.111 19 F CA 0.383 58.514 58.000 0.217 0.000 1.359 19 F CB 0.340 39.435 39.000 0.158 0.000 1.097 19 F HN -0.170 8.194 8.300 0.431 0.195 0.577 20 I N -0.852 119.850 120.570 0.219 0.000 2.696 20 I HA -0.344 3.516 4.170 -0.517 0.000 0.284 20 I C -0.308 175.654 176.117 -0.259 0.000 1.129 20 I CA 1.004 62.082 61.300 -0.370 0.000 1.410 20 I CB 0.522 37.874 38.000 -1.081 0.000 1.399 20 I HN -0.860 7.326 8.210 0.247 0.172 0.579 21 D N 4.677 124.877 120.400 -0.334 0.000 2.123 21 D HA -0.212 4.449 4.640 0.034 0.000 0.200 21 D C 1.334 177.661 176.300 0.045 0.000 0.976 21 D CA 3.351 57.296 54.000 -0.093 0.000 0.831 21 D CB 1.066 41.797 40.800 -0.115 0.000 0.974 21 D HN 0.451 8.391 8.370 -0.543 0.104 0.469 22 W N -4.369 116.865 121.300 -0.111 0.000 1.002 22 W HA -0.401 4.195 4.660 -0.107 0.000 0.223 22 W C 1.317 177.803 176.519 -0.055 0.000 0.933 22 W CA 1.643 58.939 57.345 -0.082 0.000 0.361 22 W CB -1.719 27.710 29.460 -0.052 0.000 1.930 22 W HN 0.049 7.916 8.180 -0.521 0.000 1.341 23 S N -0.123 115.673 115.700 0.159 0.000 2.395 23 S HA -0.018 4.524 4.470 0.119 0.000 0.225 23 S C 1.125 175.768 174.600 0.071 0.000 1.027 23 S CA 2.181 60.446 58.200 0.108 0.000 0.965 23 S CB 0.318 63.571 63.200 0.088 0.000 0.812 23 S HN -0.215 8.171 8.310 0.139 0.007 0.482 24 G N 0.326 109.149 108.800 0.038 0.000 3.434 24 G HA2 0.306 4.312 3.960 0.077 0.000 0.258 24 G HA3 0.306 4.305 3.960 0.065 0.000 0.258 24 G C -0.656 174.260 174.900 0.026 0.000 1.128 24 G CA -0.738 44.394 45.100 0.052 0.000 0.792 24 G HN -0.063 8.653 8.290 0.014 -0.418 0.539 25 V N -3.069 116.821 119.914 -0.039 0.000 2.763 25 V HA 0.041 4.157 4.120 -0.208 -0.121 0.306 25 V C -1.066 175.045 176.094 0.029 0.000 1.059 25 V CA 0.023 62.267 62.300 -0.093 0.000 1.138 25 V CB 0.494 32.239 31.823 -0.129 0.000 0.940 25 V HN -1.033 7.077 8.190 -0.017 0.069 0.489 26 E N 6.453 126.693 120.200 0.067 0.000 2.290 26 E HA 0.329 4.731 4.350 0.088 0.000 0.274 26 E C -2.062 174.596 176.600 0.097 0.000 0.889 26 E CA -0.953 55.513 56.400 0.110 0.000 0.760 26 E CB 4.067 33.855 29.700 0.147 0.000 1.206 26 E HN 0.433 8.803 8.360 0.016 0.000 0.419 27 C N 5.080 124.430 119.300 0.084 0.000 2.446 27 C HA 0.373 5.011 4.460 0.096 -0.120 0.329 27 C C -0.262 174.787 174.990 0.099 0.000 1.166 27 C CA -1.222 57.847 59.018 0.086 0.000 1.341 27 C CB 2.734 30.512 27.740 0.063 0.000 1.970 27 C HN 0.649 8.927 8.230 0.080 0.000 0.452 28 L N 5.903 127.204 121.223 0.129 0.000 2.627 28 L HA 0.040 4.451 4.340 0.119 0.000 0.233 28 L C -0.460 176.494 176.870 0.141 0.000 1.144 28 L CA 0.950 55.879 54.840 0.148 0.000 0.892 28 L CB -0.714 41.473 42.059 0.213 0.000 1.039 28 L HN 0.565 8.882 8.230 0.146 0.000 0.442 29 N N -1.194 117.571 118.700 0.109 0.000 2.836 29 N HA -0.017 4.773 4.740 0.083 0.000 0.311 29 N C -1.247 174.303 175.510 0.066 0.000 0.752 29 N CA 0.444 53.544 53.050 0.084 0.000 1.351 29 N CB 1.268 39.799 38.487 0.073 0.000 1.334 29 N HN -0.356 7.994 8.380 0.102 0.091 1.396 30 Q N -1.525 118.312 119.800 0.062 0.000 2.461 30 Q HA -0.325 4.045 4.340 0.049 0.000 0.264 30 Q C -1.011 175.031 176.000 0.069 0.000 1.085 30 Q CA 1.143 56.980 55.803 0.057 0.000 1.006 30 Q CB -1.346 27.425 28.738 0.055 0.000 1.437 30 Q HN 0.231 8.538 8.270 0.063 0.000 0.514 31 S N -4.546 111.194 115.700 0.067 0.000 2.911 31 S HA -0.269 4.334 4.470 0.070 -0.091 0.837 31 S C 1.063 175.702 174.600 0.064 0.000 0.825 31 S CA 1.053 59.303 58.200 0.085 0.000 1.489 31 S CB -0.466 62.830 63.200 0.160 0.000 1.063 31 S HN -0.344 8.116 8.310 0.055 -0.117 0.469 32 S N 4.976 120.703 115.700 0.045 0.000 2.420 32 S HA -0.309 4.177 4.470 0.026 0.000 0.237 32 S C 0.508 175.102 174.600 -0.010 0.000 1.023 32 S CA 3.004 61.218 58.200 0.023 0.000 0.991 32 S CB 0.144 63.357 63.200 0.021 0.000 0.792 32 S HN 0.396 8.798 8.310 0.046 -0.064 0.488 33 S N -3.120 112.560 115.700 -0.033 0.000 2.559 33 S HA 0.185 4.579 4.470 -0.127 0.000 0.226 33 S C -1.249 173.148 174.600 -0.339 0.000 1.000 33 S CA 0.397 58.501 58.200 -0.161 0.000 0.948 33 S CB 0.925 64.014 63.200 -0.184 0.000 0.870 33 S HN 0.055 8.345 8.310 0.014 0.029 0.497 34 H N 0.329 119.403 119.070 0.007 0.000 2.855 34 H HA 0.213 4.770 4.556 0.001 0.000 0.363 34 H C -2.099 173.231 175.328 0.002 0.000 1.185 34 H CA -1.353 54.697 56.048 0.004 0.000 1.174 34 H CB 3.188 32.955 29.762 0.008 0.000 1.857 34 H HN -0.596 7.579 8.280 0.058 0.140 0.565 35 S N -1.535 114.248 115.700 0.138 0.000 2.718 35 S HA 0.202 4.705 4.470 0.055 0.000 0.300 35 S C 0.211 174.846 174.600 0.058 0.000 1.117 35 S CA -1.347 56.891 58.200 0.063 0.000 1.002 35 S CB 2.065 65.274 63.200 0.016 0.000 1.092 35 S HN 0.175 8.593 8.310 0.181 0.000 0.542 36 L N 2.420 123.671 121.223 0.048 0.000 1.994 36 L HA 0.046 4.417 4.340 0.052 0.000 0.208 36 L C -0.400 176.517 176.870 0.078 0.000 1.071 36 L CA 4.279 59.154 54.840 0.058 0.000 0.745 36 L CB -2.686 39.406 42.059 0.056 0.000 0.892 36 L HN 0.344 8.600 8.230 0.044 0.000 0.431 37 P HA -0.229 4.315 4.420 0.206 0.000 0.218 37 P C 1.736 179.060 177.300 0.041 0.000 1.146 37 P CA 2.727 65.851 63.100 0.040 0.000 0.820 37 P CB -1.111 30.465 31.700 -0.206 0.000 0.778 38 N N -1.359 117.349 118.700 0.015 0.000 2.069 38 N HA -0.380 4.415 4.740 0.091 0.000 0.196 38 N C 0.954 176.527 175.510 0.105 0.000 1.024 38 N CA 3.507 56.595 53.050 0.063 0.000 0.869 38 N CB -0.871 37.632 38.487 0.026 0.000 1.035 38 N HN -0.235 8.092 8.380 -0.006 0.049 0.434 39 A N -4.677 118.196 122.820 0.088 0.000 2.382 39 A HA 0.324 4.835 4.320 0.082 -0.142 0.228 39 A C 0.048 177.701 177.584 0.115 0.000 1.217 39 A CA 0.749 52.836 52.037 0.083 0.000 0.923 39 A CB 0.574 19.601 19.000 0.044 0.000 0.979 39 A HN -0.473 7.713 8.150 0.079 0.012 0.515 40 L N -1.656 119.667 121.223 0.167 0.000 2.362 40 L HA 0.220 4.649 4.340 0.148 0.000 0.204 40 L C -0.812 176.280 176.870 0.370 0.000 1.060 40 L CA 0.474 55.448 54.840 0.224 0.000 0.827 40 L CB 1.640 43.813 42.059 0.190 0.000 1.027 40 L HN -0.842 7.388 8.230 0.172 0.103 0.474 41 K N 0.820 121.450 120.400 0.384 0.000 2.262 41 K HA -0.051 4.445 4.320 0.293 0.000 0.288 41 K C -0.850 175.877 176.600 0.212 0.000 1.090 41 K CA -0.778 55.657 56.287 0.247 0.000 0.918 41 K CB -0.271 32.216 32.500 -0.023 0.000 1.139 41 K HN -0.346 7.991 8.250 0.326 0.110 0.462 42 Q N 6.176 126.058 119.800 0.137 0.000 2.263 42 Q HA -0.191 4.199 4.340 0.084 0.000 0.289 42 Q C 0.575 176.557 176.000 -0.030 0.000 1.061 42 Q CA 1.632 57.476 55.803 0.068 0.000 0.927 42 Q CB -0.127 28.650 28.738 0.065 0.000 1.154 42 Q HN 0.125 8.491 8.270 0.160 0.000 0.378 43 G N 2.655 111.410 108.800 -0.076 0.000 3.033 43 G HA2 -0.240 3.602 3.960 -0.197 0.000 0.196 43 G HA3 -0.240 3.493 3.960 -0.379 0.000 0.196 43 G C -0.202 174.510 174.900 -0.313 0.000 1.078 43 G CA -0.061 44.889 45.100 -0.250 0.000 0.805 43 G HN 0.448 8.729 8.290 -0.016 0.000 0.472 44 Y N -0.222 120.072 120.300 -0.011 0.000 2.482 44 Y HA 0.030 4.574 4.550 -0.009 0.000 0.270 44 Y C 1.571 177.470 175.900 -0.002 0.000 1.152 44 Y CA 0.572 58.668 58.100 -0.007 0.000 1.292 44 Y CB 0.566 39.022 38.460 -0.006 0.000 1.070 44 Y HN -0.502 7.756 8.280 0.053 0.054 0.528 45 R N -0.688 119.880 120.500 0.113 0.000 2.400 45 R HA -0.136 4.492 4.340 0.080 -0.240 0.207 45 R C -0.506 175.816 176.300 0.036 0.000 1.192 45 R CA 0.017 56.160 56.100 0.071 0.000 1.181 45 R CB -2.409 27.928 30.300 0.062 0.000 0.947 45 R HN 0.128 8.454 8.270 0.087 -0.004 0.479 46 E N 0.982 121.202 120.200 0.033 0.000 1.996 46 E HA -0.015 4.340 4.350 0.009 0.000 0.280 46 E C -1.451 175.153 176.600 0.006 0.000 1.092 46 E CA -0.965 55.443 56.400 0.015 0.000 0.862 46 E CB 0.678 30.384 29.700 0.010 0.000 1.066 46 E HN -0.137 8.114 8.360 0.055 0.142 0.396 47 D N 7.145 127.542 120.400 -0.004 0.000 2.441 47 D HA -0.189 4.428 4.640 -0.038 0.000 0.243 47 D C -0.527 175.767 176.300 -0.011 0.000 1.257 47 D CA 1.265 55.253 54.000 -0.020 0.000 1.027 47 D CB -0.527 40.260 40.800 -0.021 0.000 1.084 47 D HN 0.344 8.714 8.370 -0.000 0.000 0.514 48 E N 3.517 123.714 120.200 -0.006 0.000 2.186 48 E HA 0.044 4.397 4.350 0.006 0.000 0.244 48 E C 0.330 176.942 176.600 0.020 0.000 1.089 48 E CA 0.588 56.993 56.400 0.007 0.000 1.667 48 E CB 1.323 31.029 29.700 0.010 0.000 3.574 48 E HN 0.207 8.529 8.360 -0.011 0.031 1.014 49 G N 0.010 108.826 108.800 0.027 0.000 2.662 49 G HA2 0.254 4.251 3.960 0.062 0.000 0.207 49 G HA3 0.254 4.250 3.960 0.060 0.000 0.207 49 G C -0.841 174.097 174.900 0.064 0.000 1.154 49 G CA 0.571 45.703 45.100 0.054 0.000 0.837 49 G HN -0.286 8.017 8.290 0.021 0.000 0.580 50 L N -2.637 118.603 121.223 0.029 0.000 2.455 50 L HA 0.489 4.767 4.340 -0.104 0.000 0.264 50 L C -2.539 174.275 176.870 -0.093 0.000 0.968 50 L CA -0.857 53.972 54.840 -0.019 0.000 0.827 50 L CB 1.926 44.039 42.059 0.091 0.000 1.317 50 L HN -0.691 7.559 8.230 0.032 0.000 0.407 51 N N -1.883 116.661 118.700 -0.260 0.000 2.825 51 N HA 0.036 4.732 4.740 -0.074 0.000 0.253 51 N C -2.359 173.035 175.510 -0.193 0.000 1.426 51 N CA -1.059 51.883 53.050 -0.180 0.000 0.851 51 N CB 2.544 40.926 38.487 -0.175 0.000 1.470 51 N HN -0.206 7.854 8.380 -0.533 0.000 0.517 52 L N 0.160 121.334 121.223 -0.080 0.000 2.275 52 L HA 0.314 4.646 4.340 -0.014 0.000 0.288 52 L C -2.074 174.774 176.870 -0.038 0.000 1.046 52 L CA -0.694 54.126 54.840 -0.033 0.000 0.805 52 L CB 2.139 44.200 42.059 0.003 0.000 1.193 52 L HN 0.124 8.323 8.230 -0.051 0.000 0.426 53 E N 4.427 124.621 120.200 -0.011 0.000 2.456 53 E HA 0.739 5.179 4.350 -0.019 -0.102 0.276 53 E C -1.382 175.227 176.600 0.016 0.000 0.981 53 E CA -2.559 53.839 56.400 -0.003 0.000 0.814 53 E CB 3.993 33.692 29.700 -0.001 0.000 1.382 53 E HN 1.307 9.682 8.360 0.025 0.000 0.459 54 S N -0.286 115.416 115.700 0.003 0.000 2.410 54 S HA 0.228 4.701 4.470 0.006 0.000 0.304 54 S C -0.309 174.303 174.600 0.020 0.000 1.095 54 S CA -0.695 57.506 58.200 0.001 0.000 1.089 54 S CB 0.770 63.954 63.200 -0.027 0.000 0.968 54 S HN 0.442 8.749 8.310 -0.006 0.000 0.480 55 D N 7.233 127.654 120.400 0.034 0.000 2.084 55 D HA -0.215 4.457 4.640 0.053 0.000 0.196 55 D C 0.431 176.745 176.300 0.023 0.000 0.985 55 D CA 3.104 57.128 54.000 0.040 0.000 0.826 55 D CB 0.536 41.360 40.800 0.040 0.000 0.978 55 D HN 0.493 8.884 8.370 0.035 0.000 0.456 56 A N -4.095 118.734 122.820 0.016 0.000 1.817 56 A HA 0.050 4.375 4.320 0.009 0.000 0.204 56 A C -1.335 176.249 177.584 -0.001 0.000 1.741 56 A CA 0.403 52.446 52.037 0.010 0.000 1.196 56 A CB 1.586 20.596 19.000 0.015 0.000 1.211 56 A HN -0.039 8.122 8.150 0.017 0.000 0.450 57 D N 0.360 120.758 120.400 -0.003 0.000 2.339 57 D HA -0.037 4.587 4.640 -0.027 0.000 0.241 57 D C -0.430 175.840 176.300 -0.051 0.000 1.183 57 D CA 0.627 54.611 54.000 -0.027 0.000 0.859 57 D CB 0.572 41.358 40.800 -0.024 0.000 1.067 57 D HN -0.253 8.121 8.370 0.007 0.000 0.484 58 E N 3.229 123.389 120.200 -0.066 0.000 2.208 58 E HA -0.350 3.958 4.350 -0.070 0.000 0.193 58 E C 0.019 176.531 176.600 -0.146 0.000 0.988 58 E CA 1.419 57.766 56.400 -0.087 0.000 0.828 58 E CB -0.186 29.467 29.700 -0.078 0.000 0.763 58 E HN 0.351 8.676 8.360 -0.058 0.000 0.478 59 Q N -1.263 118.429 119.800 -0.179 0.000 2.323 59 Q HA 0.360 4.683 4.340 -0.375 -0.208 0.257 59 Q C -0.370 175.495 176.000 -0.225 0.000 1.022 59 Q CA -0.689 54.943 55.803 -0.285 0.000 0.919 59 Q CB 0.082 28.647 28.738 -0.288 0.000 1.220 59 Q HN -0.515 7.639 8.270 -0.146 0.028 0.427 60 L N 5.683 126.773 121.223 -0.223 0.000 2.341 60 L HA 0.338 4.663 4.340 -0.024 0.000 0.278 60 L C -1.984 174.927 176.870 0.067 0.000 1.005 60 L CA -1.234 53.564 54.840 -0.071 0.000 0.818 60 L CB 3.188 45.201 42.059 -0.076 0.000 1.259 60 L HN 0.959 8.861 8.230 -0.360 0.111 0.418 61 L N 4.343 125.684 121.223 0.197 0.000 2.342 61 L HA 0.581 5.314 4.340 0.421 -0.140 0.276 61 L C -2.042 174.938 176.870 0.183 0.000 0.997 61 L CA -1.537 53.497 54.840 0.323 0.000 0.838 61 L CB 1.581 43.903 42.059 0.438 0.000 1.224 61 L HN 0.399 8.719 8.230 0.150 0.000 0.416 62 I N 6.845 127.490 120.570 0.125 0.000 2.418 62 I HA 0.310 4.525 4.170 0.074 0.000 0.287 62 I C -2.406 173.727 176.117 0.027 0.000 1.008 62 I CA -1.349 59.984 61.300 0.056 0.000 1.104 62 I CB 2.577 40.575 38.000 -0.004 0.000 1.264 62 I HN 1.028 9.317 8.210 0.132 0.000 0.438 63 Y N 8.980 129.214 120.300 -0.110 0.000 2.335 63 Y HA 0.341 4.756 4.550 -0.225 0.000 0.339 63 Y C -2.463 173.288 175.900 -0.248 0.000 0.987 63 Y CA -1.854 56.130 58.100 -0.194 0.000 1.140 63 Y CB 2.625 40.962 38.460 -0.205 0.000 1.173 63 Y HN 1.126 9.368 8.280 0.108 0.103 0.486 64 I N 7.806 127.770 120.570 -1.010 0.000 2.410 64 I HA 0.513 4.140 4.170 -0.905 0.000 0.286 64 I C -2.569 172.765 176.117 -1.306 0.000 1.009 64 I CA -4.905 55.763 61.300 -1.054 0.000 1.111 64 I CB 1.675 39.159 38.000 -0.861 0.000 1.262 64 I HN 0.932 8.630 8.210 -0.854 0.000 0.443 65 P HA 0.534 4.772 4.420 -0.493 -0.113 0.287 65 P C -1.098 175.806 177.300 -0.660 0.000 1.270 65 P CA -1.490 61.218 63.100 -0.654 0.000 0.844 65 P CB 1.079 32.602 31.700 -0.295 0.000 1.068 66 F N -1.121 118.731 119.950 -0.163 0.000 2.541 66 F HA 0.251 4.836 4.527 -0.134 -0.139 0.331 66 F C 0.793 176.587 175.800 -0.009 0.000 1.057 66 F CA -1.107 56.839 58.000 -0.090 0.000 0.975 66 F CB 3.416 42.384 39.000 -0.053 0.000 1.246 66 F HN 0.466 8.720 8.300 0.092 0.102 0.484 67 N N -1.456 117.402 118.700 0.263 0.000 2.415 67 N HA -0.084 4.739 4.740 0.138 0.000 0.176 67 N C -0.159 175.476 175.510 0.209 0.000 1.042 67 N CA 0.945 54.109 53.050 0.190 0.000 0.902 67 N CB 1.247 39.824 38.487 0.151 0.000 0.986 67 N HN 0.765 9.232 8.380 0.346 0.121 0.447 68 Q N -2.470 117.500 119.800 0.284 0.000 2.456 68 Q HA 0.137 4.572 4.340 0.158 0.000 0.283 68 Q C -1.940 174.114 176.000 0.091 0.000 1.084 68 Q CA -1.251 54.683 55.803 0.218 0.000 0.801 68 Q CB 4.297 33.255 28.738 0.366 0.000 1.434 68 Q HN -0.720 7.775 8.270 0.375 0.000 0.419 69 V N 3.860 123.786 119.914 0.021 0.000 2.389 69 V HA 0.202 4.546 4.120 -0.094 -0.281 0.264 69 V C -0.650 175.346 176.094 -0.163 0.000 1.049 69 V CA -0.940 61.320 62.300 -0.066 0.000 0.932 69 V CB 0.274 32.080 31.823 -0.028 0.000 1.011 69 V HN 0.259 8.478 8.190 0.048 0.000 0.475 70 I N 3.689 124.081 120.570 -0.297 0.000 3.206 70 I HA 0.430 4.438 4.170 -0.270 0.000 0.313 70 I C -2.044 173.895 176.117 -0.297 0.000 1.103 70 I CA -3.063 58.017 61.300 -0.366 0.000 0.985 70 I CB 3.639 41.237 38.000 -0.670 0.000 1.240 70 I HN -0.492 7.513 8.210 -0.341 0.000 0.464 71 K N 0.984 121.249 120.400 -0.226 0.000 2.235 71 K HA 0.234 4.450 4.320 -0.174 0.000 0.266 71 K C -1.442 175.088 176.600 -0.117 0.000 0.980 71 K CA -1.724 54.463 56.287 -0.166 0.000 0.849 71 K CB 1.375 33.758 32.500 -0.194 0.000 1.098 71 K HN 0.206 8.331 8.250 -0.196 0.007 0.445 72 L N 5.161 126.248 121.223 -0.227 0.000 2.360 72 L HA -0.068 4.079 4.340 -0.322 0.000 0.276 72 L C -1.331 175.508 176.870 -0.051 0.000 1.121 72 L CA 0.103 54.703 54.840 -0.401 0.000 0.845 72 L CB 0.163 41.523 42.059 -1.165 0.000 1.143 72 L HN 0.711 8.831 8.230 -0.184 0.000 0.452 73 H N 6.584 125.630 119.070 -0.039 0.000 2.657 73 H HA 0.096 4.826 4.556 0.290 0.000 0.262 73 H C -0.872 174.464 175.328 0.014 0.000 0.965 73 H CA 0.798 56.895 56.048 0.081 0.000 1.184 73 H CB 3.668 33.407 29.762 -0.038 0.000 1.443 73 H HN 0.896 9.100 8.280 0.051 0.106 0.462 74 S N -1.856 113.828 115.700 -0.028 0.000 2.556 74 S HA 0.742 5.325 4.470 -0.081 -0.161 0.271 74 S C -1.937 172.725 174.600 0.103 0.000 1.135 74 S CA -1.427 56.743 58.200 -0.050 0.000 0.858 74 S CB 2.683 65.811 63.200 -0.120 0.000 1.114 74 S HN 0.162 8.404 8.310 0.058 0.103 0.468 75 F N -3.420 116.533 119.950 0.006 0.000 2.588 75 F HA 0.801 5.405 4.527 -0.027 -0.093 0.314 75 F C -2.550 173.322 175.800 0.120 0.000 1.069 75 F CA -2.591 55.423 58.000 0.025 0.000 0.931 75 F CB 3.954 42.957 39.000 0.006 0.000 1.260 75 F HN 0.783 8.748 8.300 -0.389 0.101 0.465 76 A N 0.422 123.347 122.820 0.175 0.000 2.446 76 A HA 0.501 4.819 4.320 -0.004 0.000 0.282 76 A C -2.630 175.058 177.584 0.173 0.000 1.102 76 A CA -0.710 51.400 52.037 0.123 0.000 0.737 76 A CB 2.220 21.355 19.000 0.225 0.000 1.212 76 A HN 0.989 9.265 8.150 0.210 0.000 0.434 77 I N 4.634 125.323 120.570 0.197 0.000 2.465 77 I HA 0.677 5.087 4.170 0.127 -0.163 0.291 77 I C -1.126 175.052 176.117 0.101 0.000 1.014 77 I CA -1.131 60.264 61.300 0.158 0.000 1.093 77 I CB 3.376 41.491 38.000 0.191 0.000 1.267 77 I HN -0.307 8.257 8.210 0.196 -0.236 0.431 78 K N 3.489 123.931 120.400 0.070 0.000 2.385 78 K HA 0.409 4.758 4.320 0.048 0.000 0.248 78 K C -1.349 175.270 176.600 0.032 0.000 0.955 78 K CA -1.664 54.652 56.287 0.048 0.000 0.816 78 K CB 4.140 36.665 32.500 0.042 0.000 1.250 78 K HN 0.705 8.996 8.250 0.068 0.000 0.434 79 G N -0.188 108.625 108.800 0.022 0.000 2.490 79 G HA2 0.321 4.285 3.960 0.006 0.000 0.308 79 G HA3 0.321 4.446 3.960 0.006 -0.162 0.308 79 G C -3.322 171.582 174.900 0.006 0.000 1.286 79 G CA -0.312 44.794 45.100 0.009 0.000 0.825 79 G HN 0.043 8.347 8.290 0.023 0.000 0.479 80 P HA 0.210 4.631 4.420 0.002 0.000 0.274 80 P C -0.219 177.082 177.300 0.002 0.000 1.237 80 P CA -0.772 62.328 63.100 0.000 0.000 0.793 80 P CB 1.003 32.701 31.700 -0.003 0.000 0.977 81 E N 0.299 120.500 120.200 0.002 0.000 2.110 81 E HA -0.325 4.028 4.350 0.006 0.000 0.193 81 E C 1.261 177.861 176.600 0.000 0.000 0.988 81 E CA 3.094 59.496 56.400 0.003 0.000 0.804 81 E CB -0.460 29.242 29.700 0.003 0.000 0.745 81 E HN 0.438 8.799 8.360 0.002 0.000 0.458 82 E N -1.846 118.353 120.200 -0.002 0.000 2.190 82 E HA -0.036 4.312 4.350 -0.004 0.000 0.191 82 E C 1.501 178.095 176.600 -0.009 0.000 0.978 82 E CA 2.006 58.403 56.400 -0.005 0.000 0.839 82 E CB 0.551 30.249 29.700 -0.004 0.000 0.787 82 E HN 0.113 8.460 8.360 -0.001 0.012 0.473 83 E N -1.690 118.504 120.200 -0.009 0.000 2.465 83 E HA 0.174 4.635 4.350 -0.017 -0.121 0.195 83 E C -0.265 176.325 176.600 -0.017 0.000 1.028 83 E CA -0.511 55.881 56.400 -0.014 0.000 0.899 83 E CB 0.223 29.916 29.700 -0.012 0.000 1.032 83 E HN 0.100 8.456 8.360 -0.006 0.000 0.468 84 G N 0.265 109.058 108.800 -0.012 0.000 2.444 84 G HA2 0.334 4.289 3.960 -0.008 0.000 0.268 84 G HA3 0.334 4.334 3.960 0.002 -0.039 0.268 84 G C -3.163 171.724 174.900 -0.021 0.000 1.203 84 G CA -2.193 42.902 45.100 -0.008 0.000 0.835 84 G HN -0.693 7.503 8.290 -0.008 0.090 0.543 85 P HA 0.143 4.613 4.420 -0.080 -0.098 0.281 85 P C -1.745 175.525 177.300 -0.049 0.000 1.286 85 P CA -0.916 62.147 63.100 -0.062 0.000 0.772 85 P CB 0.533 32.184 31.700 -0.082 0.000 0.862 86 K N 3.240 123.605 120.400 -0.058 0.000 2.190 86 K HA 0.021 4.411 4.320 -0.004 -0.073 0.202 86 K C 0.080 176.640 176.600 -0.067 0.000 1.045 86 K CA 0.343 56.609 56.287 -0.036 0.000 0.976 86 K CB 1.795 34.281 32.500 -0.023 0.000 0.849 86 K HN 0.289 8.496 8.250 -0.073 0.000 0.468 87 T N 5.116 119.605 114.554 -0.108 0.000 2.863 87 T HA 0.062 4.354 4.350 -0.097 0.000 0.299 87 T C -1.442 173.122 174.700 -0.226 0.000 0.973 87 T CA 1.629 63.648 62.100 -0.134 0.000 0.994 87 T CB -0.694 68.099 68.868 -0.125 0.000 0.961 87 T HN -0.220 7.841 8.240 -0.114 0.110 0.552 88 V N 7.989 127.748 119.914 -0.258 0.000 2.347 88 V HA 0.175 4.026 4.120 -0.447 0.000 0.280 88 V C -1.445 174.317 176.094 -0.555 0.000 1.021 88 V CA -0.978 61.046 62.300 -0.459 0.000 0.847 88 V CB 0.161 31.649 31.823 -0.558 0.000 0.990 88 V HN 0.700 8.774 8.190 -0.194 0.000 0.444 89 K N 6.957 127.067 120.400 -0.483 0.000 2.259 89 K HA 0.819 5.156 4.320 -0.247 -0.165 0.249 89 K C -1.046 175.365 176.600 -0.316 0.000 0.942 89 K CA -1.636 54.497 56.287 -0.257 0.000 0.816 89 K CB 3.866 36.448 32.500 0.135 0.000 1.155 89 K HN 0.816 8.714 8.250 -0.413 0.104 0.428 90 F N -1.300 118.777 119.950 0.210 0.000 2.603 90 F HA 1.037 5.842 4.527 0.113 -0.210 0.317 90 F C -1.173 174.827 175.800 0.332 0.000 1.066 90 F CA -2.304 55.816 58.000 0.200 0.000 0.941 90 F CB 4.769 43.898 39.000 0.216 0.000 1.291 90 F HN -0.061 8.398 8.300 0.265 0.000 0.472 91 F N -2.890 117.267 119.950 0.345 0.000 2.689 91 F HA 0.966 5.598 4.527 0.175 0.000 0.332 91 F C -1.958 173.960 175.800 0.196 0.000 1.209 91 F CA -1.711 56.410 58.000 0.202 0.000 1.028 91 F CB 2.399 41.461 39.000 0.103 0.000 1.291 91 F HN 0.708 9.035 8.300 0.046 0.000 0.500 92 S N 3.125 118.968 115.700 0.239 0.000 2.758 92 S HA 0.474 5.191 4.470 0.156 -0.154 0.292 92 S C 0.609 175.304 174.600 0.157 0.000 1.131 92 S CA -2.566 55.743 58.200 0.182 0.000 0.997 92 S CB 2.396 65.727 63.200 0.218 0.000 1.111 92 S HN 0.251 8.683 8.310 0.204 0.000 0.552 93 N N -2.706 116.070 118.700 0.128 0.000 2.782 93 N HA -0.383 4.410 4.740 0.088 0.000 0.251 93 N C -1.593 173.984 175.510 0.111 0.000 1.101 93 N CA 1.739 54.847 53.050 0.096 0.000 0.764 93 N CB -0.471 38.048 38.487 0.053 0.000 1.122 93 N HN 0.124 8.585 8.380 0.134 0.000 0.561 94 K N -0.608 119.887 120.400 0.158 0.000 2.687 94 K HA 0.174 4.541 4.320 0.079 0.000 0.249 94 K C -1.820 174.868 176.600 0.146 0.000 0.994 94 K CA -0.916 55.457 56.287 0.142 0.000 0.913 94 K CB 1.595 34.206 32.500 0.185 0.000 1.202 94 K HN -0.645 7.682 8.250 0.185 0.034 0.460 95 E N 5.473 125.720 120.200 0.078 0.000 2.194 95 E HA 0.073 4.392 4.350 -0.051 0.000 0.284 95 E C -0.566 175.960 176.600 -0.124 0.000 1.035 95 E CA -0.355 56.028 56.400 -0.028 0.000 0.836 95 E CB 0.148 29.894 29.700 0.076 0.000 1.070 95 E HN 0.115 8.519 8.360 0.073 0.000 0.401 96 H N 0.128 118.884 119.070 -0.523 0.000 3.905 96 H HA -0.406 3.820 4.556 -0.550 0.000 0.316 96 H C -1.737 173.485 175.328 -0.176 0.000 0.831 96 H CA 1.262 57.076 56.048 -0.390 0.000 0.929 96 H CB -0.683 28.915 29.762 -0.274 0.000 1.374 96 H HN 0.440 8.000 8.280 -1.200 0.000 0.337 97 M N 2.576 122.177 119.600 0.002 0.000 2.307 97 M HA 0.229 4.668 4.480 -0.069 0.000 0.279 97 M C -1.696 174.635 176.300 0.051 0.000 1.080 97 M CA -0.552 54.753 55.300 0.008 0.000 0.964 97 M CB 2.278 34.849 32.600 -0.049 0.000 1.825 97 M HN -0.218 8.035 8.290 -0.061 0.000 0.489 98 C N 2.635 121.897 119.300 -0.063 0.000 2.362 98 C HA 0.376 4.843 4.460 0.012 0.000 0.363 98 C C 0.957 175.831 174.990 -0.194 0.000 1.220 98 C CA -2.690 56.263 59.018 -0.110 0.000 2.379 98 C CB 2.426 30.031 27.740 -0.226 0.000 2.351 98 C HN 0.460 8.626 8.230 -0.107 0.000 0.582 99 F N -0.428 119.410 119.950 -0.187 0.000 2.408 99 F HA -0.279 3.902 4.527 -0.577 0.000 0.300 99 F C 0.904 176.530 175.800 -0.289 0.000 1.090 99 F CA 1.524 59.268 58.000 -0.427 0.000 1.427 99 F CB -1.226 37.404 39.000 -0.617 0.000 1.070 99 F HN 0.304 8.478 8.300 -0.210 0.000 0.549 100 S N -0.029 115.414 115.700 -0.428 0.000 2.382 100 S HA -0.300 4.083 4.470 -0.144 0.000 0.228 100 S C 1.478 176.003 174.600 -0.125 0.000 1.027 100 S CA 2.610 60.665 58.200 -0.242 0.000 0.991 100 S CB -0.034 62.998 63.200 -0.280 0.000 0.823 100 S HN -0.098 7.755 8.310 -0.695 0.040 0.469 101 N N -0.549 118.067 118.700 -0.140 0.000 2.395 101 N HA 0.012 4.783 4.740 0.052 0.000 0.175 101 N C 1.913 177.412 175.510 -0.019 0.000 1.029 101 N CA 2.313 55.349 53.050 -0.024 0.000 0.897 101 N CB 0.875 39.327 38.487 -0.058 0.000 0.991 101 N HN -0.382 7.855 8.380 -0.206 0.019 0.441 102 V N 0.447 120.221 119.914 -0.232 0.000 3.026 102 V HA -0.374 3.466 4.120 -0.468 0.000 0.265 102 V C 0.104 176.132 176.094 -0.110 0.000 1.121 102 V CA 3.275 65.380 62.300 -0.324 0.000 1.142 102 V CB -0.628 30.918 31.823 -0.461 0.000 0.730 102 V HN -0.827 7.107 8.190 -0.262 0.098 0.503 103 N N -2.470 116.199 118.700 -0.051 0.000 2.415 103 N HA -0.066 4.688 4.740 0.025 0.000 0.176 103 N C 0.071 175.581 175.510 0.000 0.000 1.042 103 N CA 1.522 54.573 53.050 0.003 0.000 0.902 103 N CB 0.291 38.789 38.487 0.018 0.000 0.986 103 N HN -0.491 7.755 8.380 -0.067 0.094 0.447 104 D N -1.764 118.638 120.400 0.004 0.000 2.388 104 D HA 0.029 4.614 4.640 -0.092 0.000 0.208 104 D C -0.313 175.876 176.300 -0.185 0.000 1.035 104 D CA 0.880 54.824 54.000 -0.094 0.000 0.875 104 D CB 1.239 41.952 40.800 -0.144 0.000 0.984 104 D HN -0.472 7.760 8.370 0.055 0.171 0.508 105 F N 0.481 120.349 119.950 -0.137 0.000 2.408 105 F HA 0.289 4.755 4.527 -0.102 0.000 0.344 105 F C -2.127 173.611 175.800 -0.104 0.000 1.112 105 F CA -2.645 55.272 58.000 -0.139 0.000 1.096 105 F CB 0.814 39.680 39.000 -0.222 0.000 1.129 105 F HN -0.622 7.817 8.300 0.232 0.000 0.486 106 P HA 0.188 4.642 4.420 0.058 0.000 0.271 106 P C -2.142 175.220 177.300 0.103 0.000 1.226 106 P CA -1.285 61.857 63.100 0.070 0.000 0.765 106 P CB -0.453 31.271 31.700 0.040 0.000 0.835 107 P HA 0.010 4.631 4.420 0.253 -0.050 0.271 107 P C 0.068 177.466 177.300 0.164 0.000 1.233 107 P CA -0.524 62.695 63.100 0.197 0.000 0.789 107 P CB 0.737 32.566 31.700 0.216 0.000 0.951 108 S N -0.842 114.978 115.700 0.200 0.000 2.356 108 S HA -0.237 4.163 4.470 -0.116 0.000 0.223 108 S C -0.100 174.538 174.600 0.063 0.000 1.032 108 S CA 3.217 61.412 58.200 -0.009 0.000 1.005 108 S CB 0.601 63.709 63.200 -0.153 0.000 0.867 108 S HN 0.625 9.016 8.310 0.332 0.119 0.449 109 D N -4.773 115.813 120.400 0.311 0.000 2.654 109 D HA 0.134 4.904 4.640 0.217 0.000 0.231 109 D C -2.386 174.132 176.300 0.362 0.000 1.239 109 D CA 0.157 54.364 54.000 0.345 0.000 0.790 109 D CB 2.730 43.799 40.800 0.449 0.000 1.480 109 D HN -0.781 7.857 8.370 0.447 0.000 0.442 110 T N 3.672 118.357 114.554 0.218 0.000 2.847 110 T HA 0.715 5.293 4.350 0.016 -0.218 0.291 110 T C -1.071 173.678 174.700 0.082 0.000 0.998 110 T CA -1.177 60.981 62.100 0.097 0.000 0.967 110 T CB 1.471 70.381 68.868 0.069 0.000 0.954 110 T HN 0.071 8.428 8.240 0.197 0.000 0.441 111 A N 6.163 128.977 122.820 -0.010 0.000 2.313 111 A HA 0.313 4.715 4.320 0.137 0.000 0.323 111 A C -2.393 175.201 177.584 0.016 0.000 1.133 111 A CA -1.598 50.457 52.037 0.030 0.000 0.847 111 A CB 2.686 21.590 19.000 -0.159 0.000 1.308 111 A HN 0.976 8.921 8.150 -0.164 0.107 0.475 112 E N -1.892 118.382 120.200 0.124 0.000 2.222 112 E HA 0.712 5.420 4.350 0.038 -0.335 0.267 112 E C -0.694 176.008 176.600 0.170 0.000 0.884 112 E CA -2.494 53.965 56.400 0.098 0.000 0.764 112 E CB 2.710 32.459 29.700 0.081 0.000 1.169 112 E HN 0.153 8.647 8.360 0.224 0.000 0.413 113 L N 5.749 127.044 121.223 0.120 0.000 2.485 113 L HA -0.046 4.430 4.340 0.227 0.000 0.279 113 L C -0.062 176.864 176.870 0.094 0.000 1.124 113 L CA 0.083 55.005 54.840 0.138 0.000 0.888 113 L CB 0.436 42.545 42.059 0.083 0.000 1.217 113 L HN -0.158 8.110 8.230 0.064 0.000 0.464 114 T N 3.402 118.013 114.554 0.094 0.000 2.849 114 T HA 0.131 4.510 4.350 0.049 0.000 0.284 114 T C 0.598 175.316 174.700 0.030 0.000 1.004 114 T CA -1.773 60.358 62.100 0.051 0.000 1.021 114 T CB 1.561 70.450 68.868 0.035 0.000 1.013 114 T HN -0.524 7.792 8.240 0.126 0.000 0.527 115 E N 1.158 121.368 120.200 0.018 0.000 2.153 115 E HA -0.260 4.098 4.350 0.014 0.000 0.194 115 E C 0.379 176.980 176.600 0.002 0.000 0.988 115 E CA 2.966 59.372 56.400 0.010 0.000 0.811 115 E CB -0.982 28.722 29.700 0.007 0.000 0.746 115 E HN 0.471 8.842 8.360 0.018 0.000 0.466 116 E N -2.851 117.344 120.200 -0.007 0.000 2.152 116 E HA -0.304 4.036 4.350 -0.017 0.000 0.192 116 E C 1.675 178.258 176.600 -0.029 0.000 0.983 116 E CA 1.515 57.902 56.400 -0.022 0.000 0.818 116 E CB -0.762 28.917 29.700 -0.034 0.000 0.758 116 E HN 0.167 8.509 8.360 -0.005 0.015 0.467 117 N N 0.988 119.672 118.700 -0.027 0.000 2.188 117 N HA -0.220 4.679 4.740 -0.078 -0.205 0.184 117 N C 2.386 177.903 175.510 0.012 0.000 1.018 117 N CA 2.401 55.432 53.050 -0.031 0.000 0.858 117 N CB 0.525 39.014 38.487 0.003 0.000 0.989 117 N HN -0.733 7.526 8.380 -0.014 0.113 0.426 118 L N -2.784 118.451 121.223 0.020 0.000 2.549 118 L HA -0.078 4.283 4.340 0.034 0.000 0.230 118 L C -0.092 176.787 176.870 0.016 0.000 1.162 118 L CA 1.904 56.758 54.840 0.024 0.000 0.834 118 L CB -0.912 41.159 42.059 0.020 0.000 0.947 118 L HN -0.400 7.824 8.230 0.017 0.017 0.452 119 K N -4.597 115.808 120.400 0.008 0.000 2.373 119 K HA 0.136 4.460 4.320 0.007 0.000 0.200 119 K C -0.061 176.543 176.600 0.007 0.000 1.054 119 K CA -0.307 55.982 56.287 0.004 0.000 1.065 119 K CB 1.448 33.945 32.500 -0.005 0.000 0.886 119 K HN -0.516 7.506 8.250 0.002 0.230 0.546 120 G N -0.297 108.511 108.800 0.014 0.000 2.167 120 G HA2 -0.397 3.597 3.960 0.056 0.000 0.194 120 G HA3 -0.397 3.584 3.960 0.035 0.000 0.194 120 G C -1.505 173.399 174.900 0.007 0.000 1.027 120 G CA -0.066 45.052 45.100 0.031 0.000 0.717 120 G HN 0.053 8.165 8.290 0.012 0.185 0.501 121 K N 0.994 121.376 120.400 -0.030 0.000 2.240 121 K HA 0.486 4.757 4.320 -0.081 0.000 0.271 121 K C -2.476 174.049 176.600 -0.125 0.000 1.018 121 K CA -3.839 52.402 56.287 -0.077 0.000 0.874 121 K CB 1.567 34.018 32.500 -0.082 0.000 1.098 121 K HN -0.785 7.447 8.250 -0.030 0.000 0.458 122 P HA -0.067 4.505 4.420 -0.092 -0.207 0.260 122 P C -1.170 175.952 177.300 -0.297 0.000 1.207 122 P CA -0.073 62.929 63.100 -0.163 0.000 0.780 122 P CB -0.171 31.408 31.700 -0.201 0.000 0.789 123 V N 7.021 126.603 119.914 -0.554 0.000 2.465 123 V HA 0.085 4.011 4.120 -0.323 0.000 0.279 123 V C -0.182 175.659 176.094 -0.422 0.000 1.045 123 V CA -1.828 60.143 62.300 -0.549 0.000 0.938 123 V CB 1.202 32.569 31.823 -0.760 0.000 0.986 123 V HN 0.930 8.652 8.190 -0.781 0.000 0.467 124 V N 4.279 124.055 119.914 -0.230 0.000 2.583 124 V HA 0.388 4.528 4.120 -0.263 -0.177 0.287 124 V C -0.369 175.748 176.094 0.038 0.000 1.051 124 V CA -0.995 61.181 62.300 -0.206 0.000 1.010 124 V CB 0.249 31.858 31.823 -0.358 0.000 0.988 124 V HN 0.103 8.175 8.190 -0.197 0.000 0.478 125 L N 1.025 122.315 121.223 0.112 0.000 2.293 125 L HA 0.486 4.978 4.340 0.253 0.000 0.264 125 L C 0.073 177.083 176.870 0.234 0.000 1.029 125 L CA -2.903 52.077 54.840 0.232 0.000 0.897 125 L CB 1.160 43.373 42.059 0.256 0.000 1.497 125 L HN -0.017 8.219 8.230 0.010 0.000 0.495 126 K N 0.031 120.609 120.400 0.296 0.000 2.095 126 K HA -0.075 4.387 4.320 0.237 0.000 0.258 126 K C 0.761 177.601 176.600 0.400 0.000 1.120 126 K CA -0.916 55.538 56.287 0.279 0.000 1.026 126 K CB -2.424 30.182 32.500 0.177 0.000 1.256 126 K HN -0.197 8.489 8.250 0.310 -0.250 0.360 127 Y N 4.248 124.697 120.300 0.248 0.000 2.421 127 Y HA -0.298 4.603 4.550 0.357 -0.137 0.292 127 Y C 0.238 176.247 175.900 0.183 0.000 1.136 127 Y CA 2.297 60.559 58.100 0.269 0.000 1.255 127 Y CB 0.246 38.874 38.460 0.281 0.000 0.991 127 Y HN -0.283 8.254 8.280 0.429 0.000 0.552 128 V N -3.198 116.822 119.914 0.176 0.000 2.720 128 V HA -0.297 3.840 4.120 0.028 0.000 0.256 128 V C 0.654 176.717 176.094 -0.052 0.000 1.082 128 V CA 2.054 64.384 62.300 0.050 0.000 1.101 128 V CB -0.278 31.592 31.823 0.078 0.000 0.693 128 V HN -0.236 8.058 8.190 0.252 0.047 0.479 129 K N -0.702 119.648 120.400 -0.083 0.000 2.202 129 K HA -0.081 4.144 4.320 -0.158 0.000 0.201 129 K C 0.797 177.212 176.600 -0.308 0.000 1.051 129 K CA 1.186 57.341 56.287 -0.220 0.000 0.977 129 K CB 1.354 33.662 32.500 -0.319 0.000 0.792 129 K HN -0.808 7.296 8.250 -0.004 0.144 0.469 130 F N -0.476 119.381 119.950 -0.154 0.000 2.541 130 F HA -0.089 4.348 4.527 -0.151 0.000 0.347 130 F C -0.405 175.193 175.800 -0.337 0.000 1.242 130 F CA 1.323 59.197 58.000 -0.210 0.000 1.123 130 F CB -1.591 37.292 39.000 -0.194 0.000 1.354 130 F HN -0.727 7.569 8.300 -0.006 0.000 0.621 131 Q N 0.169 119.896 119.800 -0.122 0.000 2.511 131 Q HA 0.106 4.290 4.340 -0.261 0.000 0.236 131 Q C -0.668 175.266 176.000 -0.110 0.000 0.893 131 Q CA 0.249 55.953 55.803 -0.166 0.000 0.947 131 Q CB 2.332 30.990 28.738 -0.133 0.000 1.110 131 Q HN -0.348 7.862 8.270 -0.100 0.000 0.591 132 N N -1.260 117.399 118.700 -0.068 0.000 2.442 132 N HA 0.166 4.866 4.740 -0.067 0.000 0.274 132 N C -1.429 174.064 175.510 -0.027 0.000 1.002 132 N CA -0.087 52.934 53.050 -0.049 0.000 0.910 132 N CB 1.738 40.209 38.487 -0.026 0.000 1.244 132 N HN -0.033 8.311 8.380 -0.062 0.000 0.492 133 V N 4.714 124.586 119.914 -0.071 0.000 2.325 133 V HA 0.252 4.386 4.120 0.022 0.000 0.280 133 V C -0.745 175.320 176.094 -0.048 0.000 1.016 133 V CA -1.632 60.624 62.300 -0.072 0.000 0.818 133 V CB 0.135 31.816 31.823 -0.238 0.000 1.019 133 V HN -0.083 8.038 8.190 -0.115 0.000 0.434 134 R N 4.788 125.333 120.500 0.075 0.000 2.254 134 R HA 0.193 4.630 4.340 0.161 0.000 0.193 134 R C -0.702 175.745 176.300 0.244 0.000 0.929 134 R CA -0.052 56.139 56.100 0.151 0.000 1.038 134 R CB 2.194 32.559 30.300 0.109 0.000 1.009 134 R HN 0.538 8.853 8.270 0.075 0.000 0.512 135 S N -3.315 112.519 115.700 0.223 0.000 2.541 135 S HA 0.539 5.138 4.470 0.029 -0.112 0.280 135 S C -2.485 172.216 174.600 0.168 0.000 1.112 135 S CA -1.136 57.163 58.200 0.166 0.000 0.925 135 S CB 3.546 66.895 63.200 0.248 0.000 1.067 135 S HN -0.479 7.938 8.310 0.179 0.000 0.479 136 L N 3.622 124.849 121.223 0.006 0.000 2.516 136 L HA 0.471 4.991 4.340 0.065 -0.140 0.267 136 L C -2.405 174.344 176.870 -0.201 0.000 0.957 136 L CA 0.107 54.961 54.840 0.022 0.000 0.860 136 L CB 4.303 46.504 42.059 0.237 0.000 1.265 136 L HN 0.980 9.030 8.230 -0.299 0.000 0.403 137 T N 9.475 123.824 114.554 -0.340 0.000 2.794 137 T HA 0.473 4.805 4.350 -0.231 -0.120 0.280 137 T C -1.166 173.382 174.700 -0.253 0.000 0.987 137 T CA 0.059 61.891 62.100 -0.446 0.000 0.993 137 T CB 1.361 69.567 68.868 -1.104 0.000 0.939 137 T HN 0.905 8.768 8.240 -0.437 0.114 0.449 138 I N 6.272 126.803 120.570 -0.064 0.000 2.330 138 I HA 0.270 4.588 4.170 0.030 -0.130 0.289 138 I C -2.084 174.089 176.117 0.092 0.000 1.001 138 I CA -0.712 60.597 61.300 0.015 0.000 1.193 138 I CB 1.569 39.574 38.000 0.009 0.000 1.345 138 I HN 1.190 9.254 8.210 -0.070 0.104 0.461 139 F N 10.042 129.948 119.950 -0.073 0.000 2.382 139 F HA 0.803 5.506 4.527 -0.002 -0.177 0.361 139 F C -2.168 173.566 175.800 -0.110 0.000 1.109 139 F CA -2.943 55.048 58.000 -0.015 0.000 1.031 139 F CB 2.726 41.812 39.000 0.144 0.000 1.234 139 F HN 0.997 9.235 8.300 0.078 0.109 0.445 140 I N 3.194 123.421 120.570 -0.572 0.000 2.328 140 I HA 0.816 4.839 4.170 -0.559 -0.188 0.287 140 I C -0.928 174.709 176.117 -0.801 0.000 1.012 140 I CA -1.430 59.519 61.300 -0.585 0.000 1.195 140 I CB 0.913 38.722 38.000 -0.317 0.000 1.350 140 I HN 0.795 8.788 8.210 -0.362 0.000 0.464 141 E N 6.436 126.150 120.200 -0.810 0.000 2.413 141 E HA 0.097 4.016 4.350 -0.719 0.000 0.203 141 E C -0.918 175.492 176.600 -0.316 0.000 0.957 141 E CA -0.478 55.525 56.400 -0.662 0.000 0.950 141 E CB 1.313 30.660 29.700 -0.589 0.000 0.957 141 E HN -0.064 7.903 8.360 -0.655 0.000 0.497 142 A N 0.260 122.931 122.820 -0.248 0.000 2.539 142 A HA 0.342 4.583 4.320 -0.132 0.000 0.296 142 A C -1.927 175.584 177.584 -0.122 0.000 1.073 142 A CA -0.907 51.041 52.037 -0.147 0.000 0.700 142 A CB 2.686 21.624 19.000 -0.104 0.000 1.296 142 A HN -0.894 7.086 8.150 -0.283 0.000 0.405 143 N N 0.047 118.696 118.700 -0.085 0.000 2.518 143 N HA 0.141 4.980 4.740 -0.071 -0.142 0.284 143 N C 0.955 176.440 175.510 -0.041 0.000 1.230 143 N CA -1.268 51.744 53.050 -0.063 0.000 0.941 143 N CB 1.440 39.894 38.487 -0.054 0.000 1.219 143 N HN 0.136 8.471 8.380 -0.075 0.000 0.560 144 Q N 0.169 119.953 119.800 -0.027 0.000 1.998 144 Q HA -0.325 4.009 4.340 -0.011 0.000 0.209 144 Q C 1.529 177.522 176.000 -0.012 0.000 1.002 144 Q CA 3.583 59.378 55.803 -0.014 0.000 0.858 144 Q CB 0.158 28.892 28.738 -0.006 0.000 0.932 144 Q HN 0.963 9.106 8.270 -0.027 0.111 0.416 145 S N -4.433 111.260 115.700 -0.013 0.000 2.557 145 S HA 0.090 4.556 4.470 -0.007 0.000 0.223 145 S C 0.431 175.023 174.600 -0.012 0.000 0.969 145 S CA -0.485 57.709 58.200 -0.010 0.000 0.927 145 S CB 0.722 63.918 63.200 -0.007 0.000 0.806 145 S HN -0.694 7.607 8.310 -0.015 0.000 0.489 146 G N 1.918 110.707 108.800 -0.019 0.000 2.314 146 G HA2 -0.313 3.687 3.960 -0.028 0.000 0.292 146 G HA3 -0.313 3.637 3.960 -0.017 0.000 0.292 146 G C -0.120 174.770 174.900 -0.017 0.000 1.059 146 G CA 0.664 45.752 45.100 -0.020 0.000 0.982 146 G HN -0.398 7.792 8.290 -0.023 0.086 0.505 147 S N -0.478 115.211 115.700 -0.018 0.000 2.634 147 S HA -0.005 4.459 4.470 -0.010 0.000 0.221 147 S C 0.707 175.298 174.600 -0.014 0.000 0.952 147 S CA 0.274 58.465 58.200 -0.014 0.000 0.930 147 S CB 0.421 63.614 63.200 -0.012 0.000 0.780 147 S HN -0.202 8.419 8.310 -0.022 -0.324 0.498 148 E N -2.481 117.707 120.200 -0.019 0.000 5.003 148 E HA -0.529 3.807 4.350 -0.024 0.000 0.166 148 E C -1.384 175.203 176.600 -0.022 0.000 1.244 148 E CA 2.689 59.078 56.400 -0.020 0.000 2.281 148 E CB -1.091 28.602 29.700 -0.011 0.000 1.825 148 E HN 0.394 8.646 8.360 -0.023 0.094 0.420 149 V N 0.975 120.879 119.914 -0.017 0.000 2.472 149 V HA 0.289 4.399 4.120 -0.017 0.000 0.290 149 V C -1.596 174.485 176.094 -0.022 0.000 1.037 149 V CA -1.842 60.449 62.300 -0.015 0.000 0.908 149 V CB 2.066 33.887 31.823 -0.005 0.000 0.985 149 V HN -0.127 7.939 8.190 -0.014 0.116 0.454 150 T N 10.050 124.588 114.554 -0.027 0.000 2.841 150 T HA 0.517 5.014 4.350 -0.031 -0.165 0.283 150 T C -2.026 172.658 174.700 -0.026 0.000 1.000 150 T CA -0.911 61.169 62.100 -0.033 0.000 0.977 150 T CB 1.789 70.625 68.868 -0.054 0.000 0.979 150 T HN 0.867 9.093 8.240 -0.024 0.000 0.446 151 K N 6.539 126.924 120.400 -0.024 0.000 2.427 151 K HA 0.511 4.928 4.320 -0.029 -0.114 0.252 151 K C -2.426 174.161 176.600 -0.021 0.000 0.931 151 K CA -1.493 54.778 56.287 -0.026 0.000 0.793 151 K CB 3.634 36.118 32.500 -0.025 0.000 1.211 151 K HN 1.040 9.155 8.250 -0.023 0.122 0.426 152 V N 5.801 125.701 119.914 -0.022 0.000 2.487 152 V HA 0.369 4.621 4.120 -0.001 -0.132 0.298 152 V C -0.730 175.360 176.094 -0.006 0.000 1.028 152 V CA -1.720 60.575 62.300 -0.008 0.000 0.860 152 V CB 1.562 33.382 31.823 -0.004 0.000 0.991 152 V HN 1.036 9.101 8.190 -0.031 0.107 0.427 153 Q N 6.159 125.963 119.800 0.006 0.000 2.134 153 Q HA -0.115 4.224 4.340 -0.001 0.000 0.195 153 Q C -0.402 175.616 176.000 0.031 0.000 0.958 153 Q CA 2.943 58.753 55.803 0.011 0.000 0.840 153 Q CB 1.506 30.253 28.738 0.014 0.000 0.918 153 Q HN 0.810 8.964 8.270 0.012 0.123 0.467 154 K N -5.340 115.085 120.400 0.041 0.000 2.542 154 K HA 0.737 5.250 4.320 0.064 -0.155 0.259 154 K C -2.055 174.582 176.600 0.061 0.000 0.932 154 K CA -1.075 55.246 56.287 0.057 0.000 0.820 154 K CB 3.214 35.751 32.500 0.061 0.000 1.345 154 K HN -0.714 7.559 8.250 0.038 0.000 0.432 155 I N 1.583 122.190 120.570 0.063 0.000 2.465 155 I HA 0.624 4.977 4.170 0.075 -0.138 0.291 155 I C -1.485 174.648 176.117 0.026 0.000 1.014 155 I CA -1.391 59.943 61.300 0.057 0.000 1.093 155 I CB 3.406 41.433 38.000 0.045 0.000 1.267 155 I HN 0.729 8.982 8.210 0.071 0.000 0.431 156 A N 5.872 128.683 122.820 -0.016 0.000 2.427 156 A HA 0.412 4.642 4.320 -0.150 0.000 0.298 156 A C -2.972 174.420 177.584 -0.321 0.000 1.036 156 A CA -0.849 51.073 52.037 -0.192 0.000 0.701 156 A CB 3.464 22.319 19.000 -0.242 0.000 1.250 156 A HN 1.054 9.224 8.150 0.034 0.000 0.412 157 L N 1.349 122.341 121.223 -0.384 0.000 2.329 157 L HA 0.350 4.578 4.340 -0.186 0.000 0.279 157 L C -1.434 175.140 176.870 -0.493 0.000 1.014 157 L CA -1.511 53.148 54.840 -0.302 0.000 0.814 157 L CB 1.715 43.713 42.059 -0.103 0.000 1.257 157 L HN 0.168 8.210 8.230 -0.313 0.000 0.424 158 Y N 0.375 120.672 120.300 -0.005 0.000 2.376 158 Y HA 0.710 5.435 4.550 0.014 -0.167 0.340 158 Y C -0.333 175.541 175.900 -0.044 0.000 0.965 158 Y CA -1.942 56.153 58.100 -0.009 0.000 1.078 158 Y CB 3.018 41.479 38.460 0.001 0.000 1.193 158 Y HN 1.147 9.313 8.280 -0.013 0.107 0.452 159 G N 0.163 109.008 108.800 0.074 0.000 2.816 159 G HA2 0.647 4.771 3.960 0.061 0.000 0.288 159 G HA3 0.647 4.549 3.960 -0.162 -0.039 0.288 159 G C -1.939 172.961 174.900 0.000 0.000 1.334 159 G CA -1.660 43.432 45.100 -0.013 0.000 0.978 159 G HN 1.011 9.365 8.290 0.107 0.000 0.493 160 S N 0.778 116.478 115.700 0.000 0.000 2.843 160 S HA 0.448 4.880 4.470 -0.064 0.000 0.249 160 S C -0.637 173.938 174.600 -0.042 0.000 1.047 160 S CA -0.823 57.352 58.200 -0.041 0.000 1.042 160 S CB 1.615 64.725 63.200 -0.151 0.000 0.936 160 S HN 0.567 8.800 8.310 0.047 0.105 0.531 161 T N 0.000 114.473 114.554 -0.135 0.000 3.816 161 T HA 0.000 4.178 4.350 -0.287 0.000 0.228 161 T CA 0.000 62.003 62.100 -0.162 0.000 1.349 161 T CB 0.000 68.807 68.868 -0.102 0.000 0.612 161 T HN 0.000 8.053 8.240 -0.214 0.059 0.658