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 1xn6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQQNTLNDI KQTIVFNASI QKVWSVVSTA EGIASWFMPN DFVLEVGHEF DATA SEQUENCE HVQSPFGPSP CKVLEIDEPN HLSFSWDTDG WVVSFDLKDL GDNKTEFTLI DATA SEQUENCE HGGWKHPDEI LPKANAKSSI IRDRMSGGWV AIVNEKLKKV VEG 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 0.462 120.665 120.200 0.004 0.000 2.398 2 E HA 0.091 4.444 4.350 0.004 0.000 0.280 2 E C -2.100 174.504 176.600 0.005 0.000 1.122 2 E CA -0.105 56.298 56.400 0.005 0.000 0.873 2 E CB 1.068 30.772 29.700 0.007 0.000 1.294 2 E HN -0.005 8.357 8.360 0.003 0.000 0.435 3 Q N 0.712 120.516 119.800 0.006 0.000 2.416 3 Q HA 0.259 4.602 4.340 0.006 0.000 0.279 3 Q C -1.299 174.708 176.000 0.011 0.000 1.101 3 Q CA -0.800 55.007 55.803 0.006 0.000 0.830 3 Q CB 1.602 30.341 28.738 0.002 0.000 1.402 3 Q HN 0.248 8.522 8.270 0.006 0.000 0.445 4 Q N -0.000 119.807 119.800 0.013 0.000 2.354 4 Q HA -0.027 4.326 4.340 0.022 0.000 0.244 4 Q C -0.670 175.347 176.000 0.027 0.000 0.969 4 Q CA 0.326 56.141 55.803 0.021 0.000 0.885 4 Q CB 0.689 29.440 28.738 0.021 0.000 1.241 4 Q HN 0.326 8.602 8.270 0.010 0.000 0.461 5 N N 0.983 119.708 118.700 0.042 0.000 2.381 5 N HA 0.455 5.226 4.740 0.052 0.000 0.294 5 N C -0.751 174.817 175.510 0.096 0.000 1.216 5 N CA -0.597 52.492 53.050 0.066 0.000 0.803 5 N CB 1.669 40.201 38.487 0.075 0.000 1.372 5 N HN 0.037 8.443 8.380 0.042 0.000 0.500 6 T N -3.653 111.003 114.554 0.170 0.000 0.541 6 T HA -0.431 4.146 4.350 0.379 0.000 0.774 6 T C -0.813 173.960 174.700 0.122 0.000 0.992 6 T CA 1.329 63.551 62.100 0.203 0.000 4.077 6 T CB 0.120 69.053 68.868 0.108 0.000 2.303 6 T HN 0.045 8.405 8.240 0.200 0.000 0.398 7 L N 2.923 124.219 121.223 0.120 0.000 2.265 7 L HA -0.010 4.376 4.340 0.076 0.000 0.288 7 L C -0.568 176.365 176.870 0.105 0.000 1.058 7 L CA -0.486 54.421 54.840 0.111 0.000 0.809 7 L CB 0.768 42.924 42.059 0.162 0.000 1.179 7 L HN 0.414 8.622 8.230 0.125 0.097 0.429 8 N N 4.214 122.964 118.700 0.082 0.000 2.508 8 N HA -0.035 4.743 4.740 0.063 0.000 0.264 8 N C -0.949 174.614 175.510 0.088 0.000 1.216 8 N CA -0.003 53.090 53.050 0.071 0.000 0.943 8 N CB 0.641 39.160 38.487 0.054 0.000 1.113 8 N HN 0.172 8.592 8.380 0.067 0.000 0.447 9 D N 0.051 120.494 120.400 0.072 0.000 2.338 9 D HA -0.048 4.648 4.640 0.092 0.000 0.255 9 D C 0.402 176.744 176.300 0.071 0.000 1.237 9 D CA -0.306 53.737 54.000 0.072 0.000 0.883 9 D CB -0.132 40.695 40.800 0.045 0.000 1.087 9 D HN 0.055 8.459 8.370 0.056 0.000 0.485 10 I N 4.595 125.214 120.570 0.081 0.000 3.269 10 I HA -0.374 3.844 4.170 0.081 0.000 0.290 10 I C -0.814 175.354 176.117 0.085 0.000 1.217 10 I CA 1.402 62.752 61.300 0.083 0.000 1.384 10 I CB -0.843 37.204 38.000 0.079 0.000 1.476 10 I HN -0.223 8.040 8.210 0.088 0.000 0.566 11 K N 7.616 128.062 120.400 0.078 0.000 2.185 11 K HA 0.525 5.132 4.320 0.090 -0.233 0.269 11 K C -0.821 175.831 176.600 0.087 0.000 0.987 11 K CA -1.255 55.080 56.287 0.079 0.000 0.865 11 K CB 1.970 34.505 32.500 0.059 0.000 1.090 11 K HN -0.347 7.945 8.250 0.070 0.000 0.450 12 Q N 5.960 125.827 119.800 0.112 0.000 2.798 12 Q HA 0.295 4.677 4.340 0.069 0.000 0.250 12 Q C -1.399 174.656 176.000 0.092 0.000 1.006 12 Q CA -1.108 54.752 55.803 0.097 0.000 0.759 12 Q CB 1.825 30.630 28.738 0.111 0.000 1.201 12 Q HN 0.101 8.529 8.270 0.141 -0.074 0.486 13 T N 6.179 120.762 114.554 0.047 0.000 2.737 13 T HA 0.517 5.152 4.350 0.066 -0.246 0.296 13 T C -0.812 173.849 174.700 -0.064 0.000 0.922 13 T CA 1.530 63.643 62.100 0.021 0.000 1.079 13 T CB 0.365 69.243 68.868 0.017 0.000 0.892 13 T HN 0.212 8.475 8.240 0.038 0.000 0.514 14 I N 7.573 128.055 120.570 -0.146 0.000 2.913 14 I HA 0.382 4.401 4.170 -0.251 0.000 0.302 14 I C -2.532 173.300 176.117 -0.476 0.000 1.246 14 I CA -1.358 59.724 61.300 -0.363 0.000 1.010 14 I CB 3.951 41.617 38.000 -0.556 0.000 1.259 14 I HN 0.880 8.942 8.210 -0.075 0.103 0.434 15 V N 5.933 125.576 119.914 -0.452 0.000 2.357 15 V HA 0.501 4.638 4.120 -0.244 -0.163 0.284 15 V C -0.837 175.068 176.094 -0.315 0.000 1.018 15 V CA -1.418 60.700 62.300 -0.303 0.000 0.841 15 V CB 0.085 31.834 31.823 -0.123 0.000 0.991 15 V HN 0.111 8.077 8.190 -0.372 0.000 0.437 16 F N 6.127 126.096 119.950 0.032 0.000 2.497 16 F HA 0.159 4.676 4.527 -0.017 0.000 0.331 16 F C -0.166 175.642 175.800 0.012 0.000 1.060 16 F CA -2.169 55.834 58.000 0.006 0.000 0.989 16 F CB 2.107 41.111 39.000 0.008 0.000 1.245 16 F HN -0.016 8.279 8.300 -0.008 0.000 0.486 17 N N 2.935 121.768 118.700 0.221 0.000 3.188 17 N HA -0.052 4.747 4.740 0.099 0.000 0.279 17 N C -1.783 173.782 175.510 0.093 0.000 1.213 17 N CA -0.042 53.077 53.050 0.114 0.000 1.138 17 N CB -1.288 37.242 38.487 0.072 0.000 1.417 17 N HN 0.408 8.930 8.380 0.237 0.000 0.526 18 A N 1.896 124.784 122.820 0.113 0.000 2.493 18 A HA 0.247 4.584 4.320 0.060 0.019 0.300 18 A C -2.420 175.220 177.584 0.094 0.000 1.152 18 A CA -0.597 51.492 52.037 0.088 0.000 0.643 18 A CB 2.705 21.753 19.000 0.079 0.000 1.316 18 A HN -0.536 7.658 8.150 0.138 0.039 0.469 19 S N -2.573 113.176 115.700 0.081 0.000 2.638 19 S HA 0.401 4.913 4.470 0.070 0.000 0.298 19 S C 0.818 175.477 174.600 0.098 0.000 1.111 19 S CA -1.237 57.009 58.200 0.076 0.000 1.027 19 S CB 1.664 64.897 63.200 0.056 0.000 1.064 19 S HN 0.108 8.461 8.310 0.072 0.000 0.525 20 I N 3.201 123.820 120.570 0.082 0.000 2.335 20 I HA -0.443 3.796 4.170 0.115 0.000 0.251 20 I C 0.713 176.914 176.117 0.141 0.000 1.129 20 I CA 3.756 65.111 61.300 0.092 0.000 1.402 20 I CB 0.203 38.224 38.000 0.034 0.000 1.069 20 I HN 0.238 8.483 8.210 0.059 0.000 0.424 21 Q N -0.757 119.111 119.800 0.113 0.000 2.083 21 Q HA -0.312 4.139 4.340 0.184 0.000 0.198 21 Q C 2.232 178.354 176.000 0.203 0.000 0.969 21 Q CA 3.816 59.712 55.803 0.157 0.000 0.838 21 Q CB -1.063 27.731 28.738 0.092 0.000 0.900 21 Q HN 0.340 8.638 8.270 0.078 0.018 0.436 22 K N 0.039 120.518 120.400 0.132 0.000 2.007 22 K HA -0.256 4.115 4.320 0.084 0.000 0.206 22 K C 2.389 179.050 176.600 0.102 0.000 1.047 22 K CA 3.109 59.453 56.287 0.095 0.000 0.937 22 K CB -0.384 32.151 32.500 0.058 0.000 0.718 22 K HN -0.779 7.451 8.250 0.107 0.084 0.438 23 V N -1.419 118.576 119.914 0.135 0.000 2.380 23 V HA -0.354 3.832 4.120 0.110 0.000 0.251 23 V C 1.474 177.670 176.094 0.169 0.000 1.063 23 V CA 3.927 66.322 62.300 0.159 0.000 1.055 23 V CB -0.582 31.376 31.823 0.225 0.000 0.657 23 V HN 0.477 8.637 8.190 0.140 0.114 0.455 24 W N -0.612 120.703 121.300 0.024 0.000 2.381 24 W HA -0.374 4.299 4.660 0.023 0.000 0.301 24 W C 1.615 178.150 176.519 0.027 0.000 1.205 24 W CA 2.473 59.832 57.345 0.024 0.000 1.285 24 W CB -0.097 29.374 29.460 0.019 0.000 1.133 24 W HN -0.222 7.963 8.180 0.341 0.200 0.521 25 S N 1.392 117.067 115.700 -0.042 0.000 2.402 25 S HA -0.332 3.961 4.470 -0.295 0.000 0.233 25 S C 1.829 176.304 174.600 -0.208 0.000 1.030 25 S CA 3.398 61.500 58.200 -0.163 0.000 1.003 25 S CB -0.389 62.803 63.200 -0.013 0.000 0.813 25 S HN -0.150 8.068 8.310 0.164 0.191 0.477 26 V N -1.718 118.129 119.914 -0.111 0.000 3.041 26 V HA -0.226 3.871 4.120 -0.038 0.000 0.260 26 V C -0.126 175.954 176.094 -0.023 0.000 1.105 26 V CA 2.681 64.958 62.300 -0.038 0.000 1.125 26 V CB 0.795 32.600 31.823 -0.030 0.000 0.730 26 V HN -0.522 7.504 8.190 -0.045 0.136 0.479 27 V N -7.133 112.654 119.914 -0.212 0.000 2.699 27 V HA 0.349 4.321 4.120 -0.247 0.000 0.311 27 V C -1.549 174.048 176.094 -0.828 0.000 1.160 27 V CA -1.380 60.744 62.300 -0.294 0.000 1.313 27 V CB -0.780 31.060 31.823 0.028 0.000 1.553 27 V HN -0.001 7.818 8.190 -0.280 0.203 0.630 28 S N -0.386 114.761 115.700 -0.922 0.000 2.795 28 S HA 0.121 4.094 4.470 -0.829 0.000 0.230 28 S C -0.706 173.573 174.600 -0.536 0.000 0.749 28 S CA 0.342 57.981 58.200 -0.935 0.000 1.066 28 S CB 1.326 63.602 63.200 -1.540 0.000 1.466 28 S HN -0.454 7.431 8.310 -0.707 0.000 0.502 29 T N -2.463 111.654 114.554 -0.729 0.000 2.696 29 T HA 0.242 4.514 4.350 -0.130 0.000 0.291 29 T C -1.337 173.077 174.700 -0.476 0.000 1.095 29 T CA -1.050 60.823 62.100 -0.378 0.000 1.026 29 T CB 2.692 71.412 68.868 -0.247 0.000 1.390 29 T HN -0.884 6.763 8.240 -0.988 0.000 0.513 30 A N -1.535 121.169 122.820 -0.193 0.000 1.984 30 A HA 0.120 4.316 4.320 -0.207 0.000 0.203 30 A C 1.868 179.377 177.584 -0.125 0.000 1.292 30 A CA 1.647 53.599 52.037 -0.141 0.000 0.782 30 A CB 0.749 19.725 19.000 -0.039 0.000 0.924 30 A HN 0.268 8.348 8.150 -0.117 0.000 0.475 31 E N -0.186 119.960 120.200 -0.090 0.000 2.076 31 E HA -0.251 4.082 4.350 -0.027 0.000 0.190 31 E C 2.397 178.970 176.600 -0.045 0.000 0.979 31 E CA 2.995 59.366 56.400 -0.048 0.000 0.807 31 E CB -0.237 29.447 29.700 -0.028 0.000 0.761 31 E HN 0.249 8.558 8.360 -0.086 0.000 0.454 32 G N -0.791 107.963 108.800 -0.076 0.000 2.446 32 G HA2 -0.236 3.737 3.960 0.023 0.000 0.217 32 G HA3 -0.236 3.690 3.960 -0.057 0.000 0.217 32 G C 1.658 176.575 174.900 0.029 0.000 1.168 32 G CA 1.834 46.920 45.100 -0.023 0.000 0.771 32 G HN 0.350 8.574 8.290 -0.110 0.000 0.551 33 I N 1.872 122.318 120.570 -0.207 0.000 2.202 33 I HA -0.335 3.446 4.170 -0.649 0.000 0.242 33 I C 2.054 177.990 176.117 -0.301 0.000 1.091 33 I CA 2.912 63.920 61.300 -0.487 0.000 1.368 33 I CB -0.046 37.472 38.000 -0.803 0.000 1.058 33 I HN -0.589 7.435 8.210 -0.310 0.000 0.410 34 A N -1.362 121.388 122.820 -0.117 0.000 2.084 34 A HA -0.214 4.373 4.320 0.139 -0.184 0.221 34 A C 1.948 179.575 177.584 0.072 0.000 1.161 34 A CA 2.529 54.589 52.037 0.039 0.000 0.653 34 A CB -0.851 18.172 19.000 0.039 0.000 0.802 34 A HN -0.278 7.781 8.150 -0.151 0.000 0.457 35 S N -1.633 114.121 115.700 0.090 0.000 2.607 35 S HA -0.040 4.499 4.470 0.115 0.000 0.224 35 S C -0.640 174.147 174.600 0.311 0.000 0.969 35 S CA 1.580 59.878 58.200 0.164 0.000 0.927 35 S CB -0.121 63.170 63.200 0.152 0.000 0.772 35 S HN -0.690 7.474 8.310 0.061 0.182 0.533 36 W N -1.966 119.385 121.300 0.084 0.000 0.769 36 W HA 0.120 4.831 4.660 0.085 0.000 0.324 36 W C -2.451 174.252 176.519 0.306 0.000 0.907 36 W CA -0.479 56.938 57.345 0.120 0.000 1.089 36 W CB -1.435 28.057 29.460 0.054 0.000 1.121 36 W HN 0.233 8.247 8.180 0.077 0.212 0.499 37 F N 0.977 120.852 119.950 -0.124 0.000 1.784 37 F HA -0.070 4.448 4.527 -0.015 0.000 0.244 37 F C -2.818 172.986 175.800 0.007 0.000 1.268 37 F CA 1.354 59.276 58.000 -0.129 0.000 1.241 37 F CB 0.594 39.357 39.000 -0.395 0.000 2.065 37 F HN -0.838 7.543 8.300 0.134 0.000 0.110 38 M N -3.425 116.313 119.600 0.231 0.000 3.019 38 M HA 0.223 4.738 4.480 0.058 0.000 0.256 38 M C -2.648 173.809 176.300 0.262 0.000 0.911 38 M CA -0.526 54.850 55.300 0.127 0.000 0.794 38 M CB 3.263 35.802 32.600 -0.101 0.000 1.643 38 M HN -0.581 8.000 8.290 0.484 0.000 0.572 39 P HA 0.308 4.804 4.420 0.127 0.000 0.276 39 P C -1.859 175.554 177.300 0.187 0.000 1.264 39 P CA -0.117 63.069 63.100 0.144 0.000 0.769 39 P CB -0.185 31.576 31.700 0.101 0.000 0.840 40 N N 2.198 121.002 118.700 0.173 0.000 3.116 40 N HA 0.043 4.905 4.740 0.202 0.000 0.244 40 N C -1.745 173.826 175.510 0.101 0.000 1.485 40 N CA -0.270 52.900 53.050 0.199 0.000 0.884 40 N CB 2.668 41.358 38.487 0.338 0.000 1.415 40 N HN 0.014 8.468 8.380 0.124 0.000 0.524 41 D N 0.644 121.096 120.400 0.086 0.000 2.622 41 D HA 0.193 4.826 4.640 -0.013 0.000 0.262 41 D C -0.707 175.473 176.300 -0.201 0.000 1.189 41 D CA -1.169 52.821 54.000 -0.016 0.000 0.985 41 D CB -0.332 40.475 40.800 0.011 0.000 0.994 41 D HN 0.152 8.622 8.370 0.167 0.000 0.513 42 F N 2.083 121.757 119.950 -0.460 0.000 2.647 42 F HA -0.213 3.488 4.527 -1.436 -0.035 0.363 42 F C -1.212 174.176 175.800 -0.687 0.000 1.130 42 F CA 1.289 58.799 58.000 -0.817 0.000 1.351 42 F CB 0.951 39.590 39.000 -0.602 0.000 1.026 42 F HN -0.744 7.540 8.300 -0.044 -0.010 0.607 43 V N 7.713 126.656 119.914 -1.618 0.000 2.488 43 V HA 0.097 3.747 4.120 -0.784 0.000 0.293 43 V C -2.008 173.376 176.094 -1.183 0.000 1.027 43 V CA -1.062 60.570 62.300 -1.113 0.000 0.862 43 V CB 2.278 33.551 31.823 -0.916 0.000 1.008 43 V HN 0.056 6.812 8.190 -2.390 0.000 0.428 44 L N 8.820 129.568 121.223 -0.793 0.000 2.391 44 L HA 0.113 4.124 4.340 -0.549 0.000 0.249 44 L C -1.352 175.370 176.870 -0.248 0.000 1.308 44 L CA 0.193 54.768 54.840 -0.443 0.000 1.209 44 L CB -1.145 40.840 42.059 -0.122 0.000 1.401 44 L HN 0.511 8.395 8.230 -0.576 0.000 0.416 45 E N 2.649 122.708 120.200 -0.236 0.000 2.331 45 E HA 0.167 4.501 4.350 -0.027 0.000 0.275 45 E C -1.533 175.099 176.600 0.053 0.000 0.895 45 E CA -1.690 54.679 56.400 -0.052 0.000 0.753 45 E CB 4.421 34.116 29.700 -0.009 0.000 1.216 45 E HN -0.267 7.870 8.360 -0.316 0.034 0.434 46 V N 2.873 122.830 119.914 0.071 0.000 2.555 46 V HA -0.344 3.823 4.120 0.079 0.000 0.286 46 V C 0.632 176.775 176.094 0.082 0.000 1.044 46 V CA 1.517 63.861 62.300 0.074 0.000 1.026 46 V CB 0.035 31.890 31.823 0.054 0.000 0.981 46 V HN 0.251 8.477 8.190 0.061 0.000 0.480 47 G N 5.380 114.226 108.800 0.077 0.000 2.166 47 G HA2 -0.427 3.650 3.960 0.042 0.000 0.260 47 G HA3 -0.427 3.548 3.960 0.025 0.000 0.260 47 G C -1.204 173.728 174.900 0.053 0.000 0.986 47 G CA 0.392 45.521 45.100 0.049 0.000 0.683 47 G HN -0.056 8.282 8.290 0.081 0.000 0.527 48 H N 1.996 121.085 119.070 0.031 0.000 2.562 48 H HA 0.085 4.666 4.556 0.042 0.000 0.314 48 H C -1.649 173.754 175.328 0.126 0.000 1.079 48 H CA -0.639 55.439 56.048 0.050 0.000 1.349 48 H CB 1.442 31.204 29.762 0.000 0.000 1.432 48 H HN -0.661 7.691 8.280 0.199 0.047 0.479 49 E N 5.887 126.219 120.200 0.220 0.000 2.207 49 E HA 0.721 5.213 4.350 0.036 -0.120 0.270 49 E C -1.496 175.296 176.600 0.321 0.000 0.927 49 E CA -1.585 54.890 56.400 0.125 0.000 0.799 49 E CB 2.858 32.527 29.700 -0.053 0.000 1.172 49 E HN 0.143 8.518 8.360 0.026 0.000 0.404 50 F N -0.688 119.283 119.950 0.035 0.000 2.894 50 F HA 0.461 5.140 4.527 0.253 0.000 0.332 50 F C -2.017 173.775 175.800 -0.014 0.000 1.192 50 F CA -2.279 55.790 58.000 0.115 0.000 0.980 50 F CB 1.731 40.767 39.000 0.060 0.000 1.448 50 F HN 0.122 7.860 8.300 -0.936 0.000 0.514 51 H N -1.765 117.473 119.070 0.279 0.000 2.771 51 H HA 0.410 5.036 4.556 0.116 0.000 0.361 51 H C -0.756 174.735 175.328 0.272 0.000 1.108 51 H CA -0.309 55.852 56.048 0.188 0.000 1.201 51 H CB 3.448 33.285 29.762 0.125 0.000 1.681 51 H HN -0.170 8.456 8.280 0.576 0.000 0.534 52 V N -1.214 118.911 119.914 0.351 0.000 3.093 52 V HA 0.307 4.686 4.120 0.335 -0.058 0.320 52 V C -1.204 175.037 176.094 0.244 0.000 1.093 52 V CA -2.124 60.377 62.300 0.334 0.000 1.016 52 V CB 2.855 34.927 31.823 0.416 0.000 1.096 52 V HN -0.390 7.974 8.190 0.290 0.000 0.452 53 Q N 1.347 121.266 119.800 0.198 0.000 2.425 53 Q HA 0.232 4.656 4.340 0.141 0.000 0.254 53 Q C -1.582 174.490 176.000 0.121 0.000 1.032 53 Q CA -0.920 54.969 55.803 0.143 0.000 0.798 53 Q CB 0.756 29.563 28.738 0.115 0.000 1.210 53 Q HN 0.651 8.936 8.270 0.205 0.109 0.491 54 S N 3.095 118.865 115.700 0.118 0.000 2.537 54 S HA 0.482 5.006 4.470 0.089 0.000 0.301 54 S C -0.577 174.088 174.600 0.108 0.000 1.092 54 S CA -3.745 54.519 58.200 0.106 0.000 1.048 54 S CB 2.106 65.374 63.200 0.114 0.000 1.053 54 S HN -0.224 8.160 8.310 0.124 0.000 0.501 55 P HA 0.039 4.504 4.420 0.075 0.000 0.242 55 P C -1.317 176.074 177.300 0.152 0.000 1.197 55 P CA 1.446 64.615 63.100 0.116 0.000 0.765 55 P CB 0.220 31.989 31.700 0.116 0.000 0.936 56 F N -0.490 119.461 119.950 0.001 0.000 2.850 56 F HA 0.164 4.689 4.527 -0.002 0.000 0.329 56 F C -1.021 174.776 175.800 -0.004 0.000 1.182 56 F CA -0.479 57.518 58.000 -0.004 0.000 1.270 56 F CB -0.051 38.941 39.000 -0.013 0.000 0.979 56 F HN -0.588 7.794 8.300 0.259 0.073 0.506 57 G N -0.205 108.641 108.800 0.076 0.000 2.650 57 G HA2 -0.233 3.741 3.960 0.023 0.000 0.686 57 G HA3 -0.233 3.752 3.960 0.042 0.000 0.686 57 G C -3.412 171.540 174.900 0.088 0.000 1.205 57 G CA -0.995 44.137 45.100 0.053 0.000 0.781 57 G HN -0.865 7.405 8.290 0.062 0.058 0.648 58 P HA 0.136 4.643 4.420 0.145 0.000 0.275 58 P C -1.489 175.882 177.300 0.119 0.000 1.227 58 P CA -0.738 62.440 63.100 0.130 0.000 0.781 58 P CB 0.971 32.763 31.700 0.153 0.000 0.906 59 S N 1.967 117.761 115.700 0.158 0.000 2.664 59 S HA 0.411 4.917 4.470 0.060 0.000 0.262 59 S C -2.074 172.651 174.600 0.207 0.000 1.229 59 S CA -2.112 56.180 58.200 0.153 0.000 1.151 59 S CB 1.606 64.896 63.200 0.149 0.000 1.054 59 S HN -0.242 8.190 8.310 0.203 0.000 0.483 60 P HA 0.091 4.361 4.420 -0.363 -0.068 0.276 60 P C -1.248 175.903 177.300 -0.249 0.000 1.261 60 P CA -0.679 62.197 63.100 -0.374 0.000 0.800 60 P CB 1.098 32.206 31.700 -0.986 0.000 1.066 61 C N -3.710 115.169 119.300 -0.702 0.000 3.154 61 C HA 0.250 4.654 4.460 -0.205 -0.067 0.312 61 C C -1.883 172.722 174.990 -0.641 0.000 1.349 61 C CA -1.660 56.981 59.018 -0.628 0.000 1.518 61 C CB 5.154 32.438 27.740 -0.760 0.000 1.934 61 C HN 0.064 7.626 8.230 -1.113 0.000 0.462 62 K N 1.397 121.649 120.400 -0.247 0.000 2.652 62 K HA 0.331 4.772 4.320 -0.070 -0.163 0.249 62 K C -1.373 175.278 176.600 0.084 0.000 0.986 62 K CA -0.881 55.364 56.287 -0.070 0.000 0.867 62 K CB 3.217 35.684 32.500 -0.055 0.000 1.201 62 K HN 0.338 8.527 8.250 -0.102 0.000 0.450 63 V N 7.007 127.024 119.914 0.171 0.000 2.763 63 V HA -0.309 4.071 4.120 0.285 -0.089 0.306 63 V C -0.825 175.343 176.094 0.123 0.000 1.059 63 V CA 2.204 64.621 62.300 0.195 0.000 1.138 63 V CB -0.482 31.433 31.823 0.154 0.000 0.940 63 V HN 0.553 8.872 8.190 0.215 0.000 0.489 64 L N 6.122 127.415 121.223 0.117 0.000 2.453 64 L HA 0.050 4.420 4.340 0.049 0.000 0.190 64 L C 0.386 177.296 176.870 0.068 0.000 1.093 64 L CA 1.313 56.190 54.840 0.063 0.000 0.834 64 L CB 0.730 42.801 42.059 0.020 0.000 1.090 64 L HN 1.042 9.237 8.230 0.157 0.130 0.489 65 E N -2.868 117.387 120.200 0.092 0.000 2.367 65 E HA 0.325 4.721 4.350 0.076 0.000 0.273 65 E C -1.948 174.739 176.600 0.145 0.000 0.903 65 E CA -1.384 55.074 56.400 0.096 0.000 0.764 65 E CB 4.355 34.105 29.700 0.084 0.000 1.252 65 E HN -0.652 7.775 8.360 0.111 0.000 0.446 66 I N 2.682 123.324 120.570 0.121 0.000 2.447 66 I HA 0.426 4.749 4.170 0.255 0.000 0.287 66 I C -1.257 174.898 176.117 0.064 0.000 1.023 66 I CA -0.198 61.196 61.300 0.157 0.000 1.083 66 I CB 2.435 40.522 38.000 0.145 0.000 1.245 66 I HN 0.234 8.493 8.210 0.082 0.000 0.434 67 D N 7.631 128.035 120.400 0.007 0.000 2.752 67 D HA 0.161 4.699 4.640 -0.171 0.000 0.242 67 D C -0.715 175.238 176.300 -0.578 0.000 1.295 67 D CA 0.056 53.933 54.000 -0.205 0.000 0.846 67 D CB 1.512 42.195 40.800 -0.195 0.000 1.454 67 D HN 0.151 8.588 8.370 0.111 0.000 0.535 68 E N 2.785 122.482 120.200 -0.839 0.000 2.065 68 E HA -0.272 1.455 4.350 -4.372 0.000 0.201 68 E C -0.907 174.919 176.600 -1.289 0.000 1.016 68 E CA 3.785 59.016 56.400 -1.949 0.000 0.818 68 E CB -0.877 28.171 29.700 -1.087 0.000 0.749 68 E HN 0.301 8.399 8.360 -0.435 0.000 0.453 69 P HA 0.096 4.270 4.420 -0.410 0.000 0.228 69 P C -1.498 175.568 177.300 -0.390 0.000 1.748 69 P CA -0.027 62.816 63.100 -0.428 0.000 0.909 69 P CB -1.946 29.585 31.700 -0.280 0.000 1.882 70 N N -3.087 115.336 118.700 -0.461 0.000 2.541 70 N HA -0.101 4.435 4.740 -0.339 0.000 0.298 70 N C -2.594 172.685 175.510 -0.386 0.000 0.851 70 N CA 1.351 54.114 53.050 -0.479 0.000 1.535 70 N CB 1.283 39.371 38.487 -0.665 0.000 2.005 70 N HN 0.243 8.198 8.380 -0.564 0.087 1.477 71 H N -5.287 113.704 119.070 -0.132 0.000 2.829 71 H HA 0.356 5.041 4.556 0.216 0.000 0.261 71 H C -3.009 172.410 175.328 0.151 0.000 1.464 71 H CA -0.448 55.645 56.048 0.075 0.000 1.132 71 H CB 1.939 31.747 29.762 0.077 0.000 1.800 71 H HN 0.299 8.220 8.280 -0.463 0.081 0.548 72 L N -5.454 116.085 121.223 0.526 0.000 2.491 72 L HA 0.428 5.023 4.340 0.334 -0.054 0.254 72 L C -2.540 174.464 176.870 0.223 0.000 1.048 72 L CA -0.661 54.423 54.840 0.406 0.000 0.855 72 L CB 3.395 45.791 42.059 0.561 0.000 1.466 72 L HN -0.325 8.207 8.230 0.502 0.000 0.409 73 S N -2.538 113.266 115.700 0.174 0.000 2.549 73 S HA 0.583 4.922 4.470 -0.217 0.000 0.280 73 S C -1.380 173.289 174.600 0.114 0.000 1.109 73 S CA -0.833 57.353 58.200 -0.023 0.000 0.905 73 S CB 3.453 66.596 63.200 -0.094 0.000 1.081 73 S HN 0.425 8.759 8.310 0.213 0.103 0.477 74 F N -2.822 117.045 119.950 -0.139 0.000 2.665 74 F HA 0.662 5.344 4.527 -0.057 -0.189 0.308 74 F C -2.435 173.282 175.800 -0.139 0.000 1.112 74 F CA -1.136 56.799 58.000 -0.108 0.000 0.972 74 F CB 3.110 42.057 39.000 -0.087 0.000 1.295 74 F HN -0.132 7.649 8.300 -0.865 0.000 0.440 75 S N -1.327 114.391 115.700 0.030 0.000 2.693 75 S HA 0.345 4.849 4.470 -0.071 -0.077 0.276 75 S C -0.775 173.902 174.600 0.129 0.000 1.192 75 S CA -0.944 57.261 58.200 0.010 0.000 0.994 75 S CB 1.999 65.203 63.200 0.006 0.000 1.012 75 S HN 0.957 9.211 8.310 0.080 0.104 0.550 76 W N 0.902 122.199 121.300 -0.004 0.000 2.362 76 W HA 0.291 4.971 4.660 0.033 0.000 0.316 76 W C -1.469 174.984 176.519 -0.110 0.000 1.024 76 W CA -1.710 55.644 57.345 0.014 0.000 1.270 76 W CB 2.013 31.565 29.460 0.152 0.000 1.273 76 W HN 0.772 9.092 8.180 0.233 0.000 0.424 77 D N 9.231 129.739 120.400 0.179 0.000 2.414 77 D HA -0.015 4.596 4.640 -0.048 0.000 0.251 77 D C -0.051 176.191 176.300 -0.098 0.000 1.252 77 D CA 0.956 54.946 54.000 -0.017 0.000 0.999 77 D CB 0.672 41.426 40.800 -0.077 0.000 1.093 77 D HN 0.043 8.436 8.370 0.210 0.103 0.515 78 T N -0.704 113.771 114.554 -0.131 0.000 3.799 78 T HA -0.364 3.899 4.350 -0.146 0.000 0.358 78 T C -1.566 172.934 174.700 -0.333 0.000 0.759 78 T CA 2.036 64.036 62.100 -0.167 0.000 1.869 78 T CB -1.530 67.284 68.868 -0.091 0.000 1.837 78 T HN 0.450 8.629 8.240 -0.103 0.000 0.762 79 D N -3.468 116.649 120.400 -0.471 0.000 2.167 79 D HA 0.000 4.119 4.640 -0.870 0.000 0.191 79 D C -1.299 174.399 176.300 -1.004 0.000 1.452 79 D CA 1.139 54.570 54.000 -0.949 0.000 1.235 79 D CB 2.799 42.786 40.800 -1.354 0.000 2.541 79 D HN -0.326 7.818 8.370 -0.362 0.009 0.275 80 G N 0.809 109.198 108.800 -0.684 0.000 2.683 80 G HA2 -0.297 3.532 3.960 -0.218 0.000 0.234 80 G HA3 -0.297 3.420 3.960 -0.404 0.000 0.234 80 G C -1.411 173.266 174.900 -0.372 0.000 1.135 80 G CA 0.258 45.097 45.100 -0.436 0.000 0.975 80 G HN 0.110 8.126 8.290 -0.456 0.000 0.511 81 W N -3.447 117.858 121.300 0.007 0.000 3.032 81 W HA 0.379 4.976 4.660 -0.105 0.000 0.341 81 W C -2.668 173.883 176.519 0.054 0.000 1.202 81 W CA -2.554 54.818 57.345 0.045 0.000 1.132 81 W CB 2.838 32.447 29.460 0.249 0.000 1.465 81 W HN -0.629 7.603 8.180 0.086 0.000 0.576 82 V N -1.698 118.320 119.914 0.173 0.000 2.686 82 V HA 0.354 4.465 4.120 -0.215 -0.119 0.306 82 V C -1.840 173.937 176.094 -0.529 0.000 1.065 82 V CA -1.136 61.055 62.300 -0.182 0.000 0.894 82 V CB 3.348 35.080 31.823 -0.152 0.000 1.004 82 V HN 0.141 8.492 8.190 0.269 0.000 0.424 83 V N 6.961 126.276 119.914 -0.999 0.000 2.443 83 V HA 0.449 4.242 4.120 -0.805 -0.156 0.293 83 V C -1.642 173.481 176.094 -1.619 0.000 1.021 83 V CA -0.924 60.655 62.300 -1.201 0.000 0.848 83 V CB 2.312 33.530 31.823 -1.008 0.000 0.998 83 V HN 0.040 7.462 8.190 -1.281 0.000 0.424 84 S N 5.852 120.997 115.700 -0.925 0.000 2.502 84 S HA 0.441 4.373 4.470 -0.896 0.000 0.304 84 S C -1.915 172.468 174.600 -0.363 0.000 1.097 84 S CA -1.410 56.366 58.200 -0.707 0.000 1.045 84 S CB 2.464 65.409 63.200 -0.425 0.000 1.019 84 S HN 0.951 8.806 8.310 -0.577 0.108 0.481 85 F N 5.028 124.984 119.950 0.011 0.000 2.361 85 F HA 0.444 5.101 4.527 0.005 -0.127 0.364 85 F C -0.504 175.264 175.800 -0.054 0.000 1.117 85 F CA -2.995 55.005 58.000 -0.000 0.000 1.071 85 F CB 0.511 39.560 39.000 0.082 0.000 1.188 85 F HN -0.116 8.044 8.300 -0.233 0.000 0.464 86 D N 2.229 122.654 120.400 0.042 0.000 2.283 86 D HA 0.363 5.083 4.640 0.134 0.000 0.248 86 D C -0.608 175.691 176.300 -0.001 0.000 1.072 86 D CA 0.517 54.545 54.000 0.047 0.000 0.929 86 D CB 2.590 43.390 40.800 0.000 0.000 1.182 86 D HN 0.427 8.830 8.370 0.056 0.000 0.433 87 L N -0.244 121.046 121.223 0.110 0.000 2.431 87 L HA 0.563 5.046 4.340 -0.040 -0.167 0.266 87 L C -1.724 175.171 176.870 0.042 0.000 0.978 87 L CA -0.560 54.297 54.840 0.029 0.000 0.822 87 L CB 4.265 46.356 42.059 0.053 0.000 1.310 87 L HN -0.273 8.115 8.230 0.264 0.000 0.409 88 K N 1.815 122.234 120.400 0.031 0.000 2.471 88 K HA 0.295 4.621 4.320 0.011 0.000 0.252 88 K C -2.156 174.456 176.600 0.020 0.000 0.938 88 K CA -1.359 54.941 56.287 0.022 0.000 0.796 88 K CB 3.859 36.376 32.500 0.027 0.000 1.161 88 K HN -0.152 8.118 8.250 0.034 0.000 0.425 89 D N 7.444 127.847 120.400 0.005 0.000 2.344 89 D HA -0.017 4.634 4.640 0.019 0.000 0.253 89 D C -0.043 176.263 176.300 0.010 0.000 1.255 89 D CA 0.592 54.596 54.000 0.007 0.000 0.894 89 D CB -0.279 40.516 40.800 -0.009 0.000 1.067 89 D HN 0.435 8.800 8.370 -0.008 0.000 0.492 90 L N 6.108 127.343 121.223 0.019 0.000 2.269 90 L HA 0.054 4.400 4.340 0.010 0.000 0.200 90 L C 1.046 177.924 176.870 0.014 0.000 1.069 90 L CA 0.604 55.453 54.840 0.016 0.000 0.804 90 L CB 0.522 42.593 42.059 0.019 0.000 0.987 90 L HN -0.249 7.998 8.230 0.029 0.000 0.468 91 G N -2.047 106.765 108.800 0.020 0.000 2.483 91 G HA2 -0.259 3.711 3.960 0.017 0.000 0.521 91 G HA3 -0.259 3.708 3.960 0.012 0.000 0.521 91 G C -1.760 173.152 174.900 0.021 0.000 1.278 91 G CA -0.824 44.287 45.100 0.017 0.000 0.965 91 G HN -0.453 7.854 8.290 0.027 0.000 0.504 92 D N -0.926 119.484 120.400 0.017 0.000 2.882 92 D HA -0.362 4.287 4.640 0.015 0.000 0.229 92 D C -0.789 175.526 176.300 0.024 0.000 1.167 92 D CA 1.470 55.480 54.000 0.018 0.000 0.759 92 D CB -0.907 39.902 40.800 0.016 0.000 1.088 92 D HN 0.399 8.777 8.370 0.014 0.000 0.425 93 N N -6.735 111.982 118.700 0.028 0.000 2.776 93 N HA -0.362 4.400 4.740 0.037 0.000 0.249 93 N C -1.278 174.262 175.510 0.050 0.000 1.111 93 N CA 1.478 54.549 53.050 0.036 0.000 0.711 93 N CB -0.121 38.385 38.487 0.031 0.000 1.065 93 N HN 0.134 8.503 8.380 0.026 0.026 0.556 94 K N -2.858 117.572 120.400 0.051 0.000 2.385 94 K HA 0.452 5.091 4.320 0.087 -0.267 0.248 94 K C -1.855 174.786 176.600 0.070 0.000 0.955 94 K CA -0.949 55.377 56.287 0.065 0.000 0.816 94 K CB 4.243 36.770 32.500 0.045 0.000 1.250 94 K HN -0.049 8.069 8.250 0.041 0.157 0.434 95 T N 2.665 117.277 114.554 0.096 0.000 2.932 95 T HA 0.426 4.927 4.350 0.064 -0.112 0.318 95 T C -2.307 172.449 174.700 0.094 0.000 1.265 95 T CA -0.081 62.077 62.100 0.097 0.000 1.036 95 T CB 3.944 72.888 68.868 0.126 0.000 1.209 95 T HN 0.006 8.318 8.240 0.121 0.000 0.484 96 E N 5.383 125.620 120.200 0.062 0.000 2.167 96 E HA 0.327 4.803 4.350 -0.000 -0.126 0.284 96 E C -1.726 174.932 176.600 0.096 0.000 1.016 96 E CA -0.448 55.977 56.400 0.042 0.000 0.817 96 E CB 1.888 31.601 29.700 0.022 0.000 1.080 96 E HN 0.121 8.511 8.360 0.051 0.000 0.397 97 F N 8.207 128.121 119.950 -0.059 0.000 2.427 97 F HA 0.450 5.038 4.527 0.103 0.000 0.346 97 F C -1.603 174.199 175.800 0.003 0.000 1.120 97 F CA -2.080 55.933 58.000 0.022 0.000 1.033 97 F CB 3.313 42.351 39.000 0.063 0.000 1.126 97 F HN 1.144 9.368 8.300 0.061 0.113 0.462 98 T N 10.069 124.811 114.554 0.314 0.000 2.930 98 T HA 0.249 4.897 4.350 0.284 -0.127 0.313 98 T C -2.011 172.886 174.700 0.329 0.000 1.019 98 T CA -0.510 61.753 62.100 0.272 0.000 1.004 98 T CB 1.222 70.159 68.868 0.115 0.000 0.987 98 T HN 0.219 8.463 8.240 0.007 0.000 0.456 99 L N 9.476 130.957 121.223 0.429 0.000 2.278 99 L HA 0.278 4.974 4.340 0.594 0.000 0.287 99 L C -2.394 174.601 176.870 0.208 0.000 1.072 99 L CA -0.179 54.920 54.840 0.433 0.000 0.819 99 L CB 1.631 43.938 42.059 0.412 0.000 1.176 99 L HN -0.084 8.278 8.230 0.382 0.097 0.435 100 I N 6.908 127.556 120.570 0.130 0.000 2.354 100 I HA 0.566 5.018 4.170 0.065 -0.243 0.286 100 I C -1.690 174.424 176.117 -0.005 0.000 1.007 100 I CA -2.429 58.892 61.300 0.036 0.000 1.167 100 I CB -0.176 37.810 38.000 -0.024 0.000 1.320 100 I HN 0.980 9.275 8.210 0.141 0.000 0.458 101 H N 8.770 127.787 119.070 -0.088 0.000 2.906 101 H HA 0.798 5.464 4.556 -0.161 -0.207 0.324 101 H C -1.218 174.075 175.328 -0.058 0.000 0.973 101 H CA -2.314 53.666 56.048 -0.113 0.000 1.321 101 H CB 3.584 33.251 29.762 -0.158 0.000 1.535 101 H HN 0.072 8.423 8.280 0.118 0.000 0.518 102 G N 3.855 112.790 108.800 0.225 0.000 3.247 102 G HA2 0.361 4.361 3.960 0.067 0.000 0.163 102 G HA3 0.361 4.352 3.960 0.051 0.000 0.163 102 G C -1.819 173.044 174.900 -0.062 0.000 1.206 102 G CA -1.302 43.842 45.100 0.074 0.000 0.918 102 G HN -0.414 7.982 8.290 0.177 0.000 0.625 103 G N -2.276 106.450 108.800 -0.124 0.000 3.638 103 G HA2 -0.191 3.746 3.960 -0.039 0.000 0.196 103 G HA3 -0.191 3.513 3.960 -0.428 0.000 0.196 103 G C -1.345 173.454 174.900 -0.168 0.000 1.315 103 G CA -0.106 44.859 45.100 -0.224 0.000 0.944 103 G HN 0.165 8.435 8.290 -0.032 0.000 0.434 104 W N -1.867 119.518 121.300 0.142 0.000 2.481 104 W HA 0.322 5.050 4.660 0.112 0.000 0.369 104 W C -0.767 175.786 176.519 0.057 0.000 1.235 104 W CA -2.771 54.636 57.345 0.103 0.000 1.344 104 W CB 0.527 30.046 29.460 0.099 0.000 1.360 104 W HN -0.693 7.143 8.180 -0.575 0.000 0.658 105 K N -2.661 117.914 120.400 0.291 0.000 2.469 105 K HA 0.179 4.566 4.320 0.112 0.000 0.228 105 K C -0.860 175.813 176.600 0.121 0.000 1.266 105 K CA -0.233 56.125 56.287 0.119 0.000 0.775 105 K CB 1.640 34.137 32.500 -0.005 0.000 1.582 105 K HN 0.230 8.669 8.250 0.316 0.000 0.415 106 H N 0.361 119.497 119.070 0.111 0.000 2.487 106 H HA 0.276 4.862 4.556 0.051 0.000 0.333 106 H C -1.869 173.479 175.328 0.032 0.000 1.114 106 H CA -3.053 53.032 56.048 0.061 0.000 1.310 106 H CB 1.280 31.071 29.762 0.048 0.000 1.462 106 H HN -0.206 8.187 8.280 0.189 0.000 0.516 107 P HA 0.046 4.429 4.420 -0.061 0.000 0.268 107 P C -1.440 175.842 177.300 -0.030 0.000 1.541 107 P CA 0.436 63.531 63.100 -0.007 0.000 1.093 107 P CB -0.499 31.185 31.700 -0.025 0.000 1.551 108 D N 2.363 122.743 120.400 -0.033 0.000 1.104 108 D HA -0.089 4.518 4.640 -0.055 0.000 0.867 108 D C -0.544 175.755 176.300 -0.002 0.000 0.379 108 D CA 0.936 54.919 54.000 -0.028 0.000 1.365 108 D CB 0.961 41.753 40.800 -0.013 0.000 1.172 108 D HN -0.125 8.220 8.370 -0.041 0.000 0.391 109 E N 0.142 120.376 120.200 0.055 0.000 2.461 109 E HA -0.043 4.358 4.350 0.085 0.000 0.263 109 E C -0.941 175.717 176.600 0.096 0.000 1.143 109 E CA 1.234 57.695 56.400 0.102 0.000 0.994 109 E CB 1.088 30.893 29.700 0.176 0.000 0.973 109 E HN -0.398 8.015 8.360 0.088 0.000 0.457 110 I N -1.472 119.182 120.570 0.140 0.000 2.686 110 I HA 0.173 4.444 4.170 0.168 0.000 0.295 110 I C -0.459 175.798 176.117 0.233 0.000 1.114 110 I CA -2.258 59.140 61.300 0.163 0.000 1.038 110 I CB 1.689 39.740 38.000 0.086 0.000 1.238 110 I HN 0.124 8.416 8.210 0.136 0.000 0.420 111 L N 5.595 127.021 121.223 0.338 0.000 2.352 111 L HA 0.607 5.058 4.340 0.185 0.000 0.269 111 L C -2.201 174.761 176.870 0.152 0.000 1.034 111 L CA -3.286 51.711 54.840 0.261 0.000 0.806 111 L CB 1.017 43.284 42.059 0.347 0.000 1.244 111 L HN 0.496 8.986 8.230 0.434 0.000 0.447 112 P HA 0.122 4.568 4.420 0.043 0.000 0.279 112 P C 0.284 177.587 177.300 0.004 0.000 1.282 112 P CA -0.584 62.530 63.100 0.022 0.000 0.788 112 P CB 0.653 32.345 31.700 -0.012 0.000 1.139 113 K N -2.835 117.566 120.400 0.002 0.000 10.883 113 K HA -0.416 3.909 4.320 0.008 0.000 0.526 113 K C 0.987 177.623 176.600 0.060 0.000 0.382 113 K CA 2.071 58.360 56.287 0.003 0.000 1.943 113 K CB -1.303 31.158 32.500 -0.066 0.000 0.766 113 K HN 0.230 8.484 8.250 0.006 0.000 1.214 114 A N -0.401 122.476 122.820 0.096 0.000 1.858 114 A HA -0.164 4.256 4.320 0.166 0.000 0.216 114 A C 0.286 177.960 177.584 0.149 0.000 1.190 114 A CA 1.194 53.340 52.037 0.181 0.000 0.617 114 A CB 0.431 19.648 19.000 0.361 0.000 0.827 114 A HN 0.276 8.426 8.150 0.061 0.037 0.443 115 N N -2.315 116.476 118.700 0.151 0.000 2.537 115 N HA -0.453 4.502 4.740 0.117 -0.145 0.286 115 N C -1.687 173.878 175.510 0.092 0.000 1.245 115 N CA 0.666 53.782 53.050 0.110 0.000 0.704 115 N CB -0.902 37.628 38.487 0.073 0.000 0.910 115 N HN -0.366 8.119 8.380 0.175 0.000 0.542 116 A N 1.014 123.888 122.820 0.091 0.000 2.583 116 A HA 0.022 4.348 4.320 0.010 0.000 0.292 116 A C -2.219 175.330 177.584 -0.057 0.000 1.045 116 A CA -0.658 51.394 52.037 0.025 0.000 0.672 116 A CB 2.888 21.910 19.000 0.036 0.000 1.283 116 A HN -0.102 8.123 8.150 0.126 0.000 0.419 117 K N 1.343 121.677 120.400 -0.110 0.000 2.491 117 K HA -0.154 4.058 4.320 -0.181 0.000 0.279 117 K C 1.597 177.935 176.600 -0.436 0.000 1.026 117 K CA 0.858 57.021 56.287 -0.206 0.000 1.070 117 K CB -0.072 32.334 32.500 -0.157 0.000 0.887 117 K HN 0.214 8.417 8.250 -0.077 0.000 0.481 118 S N 5.014 120.285 115.700 -0.716 0.000 2.400 118 S HA -0.398 2.553 4.470 -2.530 0.000 0.232 118 S C 1.620 175.528 174.600 -1.154 0.000 1.025 118 S CA 4.122 61.286 58.200 -1.726 0.000 0.993 118 S CB -0.228 61.884 63.200 -1.814 0.000 0.808 118 S HN 0.103 8.111 8.310 -0.503 0.000 0.478 119 S N 0.851 116.195 115.700 -0.594 0.000 2.423 119 S HA -0.263 4.008 4.470 -0.332 0.000 0.231 119 S C 1.589 176.043 174.600 -0.244 0.000 1.014 119 S CA 2.751 60.749 58.200 -0.337 0.000 0.965 119 S CB -0.354 62.722 63.200 -0.206 0.000 0.785 119 S HN 0.049 8.063 8.310 -0.475 0.012 0.495 120 I N 2.378 122.796 120.570 -0.253 0.000 2.233 120 I HA -0.387 3.713 4.170 -0.117 0.000 0.243 120 I C 1.562 177.600 176.117 -0.132 0.000 1.093 120 I CA 3.713 64.920 61.300 -0.155 0.000 1.380 120 I CB 0.024 37.950 38.000 -0.123 0.000 1.067 120 I HN -0.267 7.592 8.210 -0.311 0.165 0.413 121 I N -0.169 120.301 120.570 -0.168 0.000 2.286 121 I HA -0.509 3.636 4.170 -0.042 0.000 0.248 121 I C 1.537 177.646 176.117 -0.014 0.000 1.115 121 I CA 4.371 65.645 61.300 -0.044 0.000 1.392 121 I CB -0.773 37.317 38.000 0.149 0.000 1.065 121 I HN -0.102 7.935 8.210 -0.289 0.000 0.418 122 R N -0.535 119.941 120.500 -0.040 0.000 2.083 122 R HA -0.484 3.933 4.340 0.129 0.000 0.237 122 R C 2.191 178.498 176.300 0.012 0.000 1.137 122 R CA 4.606 60.728 56.100 0.037 0.000 0.951 122 R CB -0.326 29.969 30.300 -0.007 0.000 0.851 122 R HN 0.304 8.329 8.270 -0.220 0.113 0.434 123 D N -1.372 119.012 120.400 -0.026 0.000 2.103 123 D HA -0.151 4.495 4.640 0.011 0.000 0.199 123 D C 2.287 178.581 176.300 -0.009 0.000 0.978 123 D CA 3.557 57.551 54.000 -0.011 0.000 0.829 123 D CB 0.062 40.844 40.800 -0.030 0.000 0.981 123 D HN -0.587 7.744 8.370 -0.065 0.000 0.464 124 R N -0.438 120.041 120.500 -0.035 0.000 2.080 124 R HA -0.385 3.927 4.340 -0.047 0.000 0.236 124 R C 2.625 178.890 176.300 -0.058 0.000 1.137 124 R CA 3.662 59.732 56.100 -0.051 0.000 0.943 124 R CB -0.018 30.241 30.300 -0.068 0.000 0.846 124 R HN 0.228 8.357 8.270 -0.049 0.112 0.431 125 M N -1.027 118.543 119.600 -0.049 0.000 2.099 125 M HA -0.261 4.120 4.480 -0.164 0.000 0.262 125 M C 1.670 178.084 176.300 0.189 0.000 1.067 125 M CA 2.736 58.023 55.300 -0.021 0.000 1.124 125 M CB -0.011 32.568 32.600 -0.034 0.000 1.353 125 M HN 0.719 8.846 8.290 -0.049 0.134 0.410 126 S N -0.116 115.695 115.700 0.185 0.000 2.353 126 S HA -0.510 4.179 4.470 0.365 0.000 0.222 126 S C 1.979 176.698 174.600 0.199 0.000 1.035 126 S CA 3.430 61.770 58.200 0.233 0.000 1.025 126 S CB -0.302 62.975 63.200 0.127 0.000 0.902 126 S HN 0.266 8.512 8.310 0.098 0.123 0.440 127 G N 0.188 109.045 108.800 0.094 0.000 2.545 127 G HA2 -0.413 3.586 3.960 0.065 0.000 0.217 127 G HA3 -0.413 3.560 3.960 0.022 0.000 0.217 127 G C 0.827 175.760 174.900 0.056 0.000 1.218 127 G CA 2.119 47.254 45.100 0.058 0.000 0.787 127 G HN 0.604 8.809 8.290 0.059 0.121 0.571 128 G N 0.481 109.272 108.800 -0.014 0.000 2.475 128 G HA2 -0.271 3.651 3.960 -0.064 0.000 0.220 128 G HA3 -0.271 3.568 3.960 -0.203 0.000 0.220 128 G C 1.165 176.049 174.900 -0.026 0.000 1.125 128 G CA 1.345 46.390 45.100 -0.091 0.000 0.755 128 G HN -0.377 7.887 8.290 -0.043 0.000 0.565 129 W N 1.931 123.294 121.300 0.106 0.000 2.409 129 W HA -0.276 4.520 4.660 0.227 0.000 0.299 129 W C 2.170 178.760 176.519 0.119 0.000 1.203 129 W CA 2.375 59.822 57.345 0.170 0.000 1.298 129 W CB 0.291 29.878 29.460 0.211 0.000 1.127 129 W HN 0.107 8.195 8.180 0.207 0.216 0.528 130 V N 1.130 121.228 119.914 0.307 0.000 2.255 130 V HA -0.596 3.882 4.120 0.175 -0.253 0.247 130 V C 2.407 178.577 176.094 0.126 0.000 1.051 130 V CA 4.356 66.763 62.300 0.178 0.000 1.018 130 V CB -0.012 31.883 31.823 0.119 0.000 0.641 130 V HN 0.751 8.898 8.190 0.279 0.210 0.445 131 A N -0.968 121.912 122.820 0.101 0.000 1.858 131 A HA -0.284 4.063 4.320 0.045 0.000 0.216 131 A C 2.620 180.248 177.584 0.073 0.000 1.190 131 A CA 2.986 55.059 52.037 0.060 0.000 0.617 131 A CB -0.654 18.364 19.000 0.031 0.000 0.827 131 A HN -0.085 8.122 8.150 0.096 0.000 0.443 132 I N -0.792 119.852 120.570 0.123 0.000 2.194 132 I HA -0.582 3.661 4.170 0.120 0.000 0.246 132 I C 1.634 177.829 176.117 0.131 0.000 1.093 132 I CA 4.031 65.440 61.300 0.181 0.000 1.355 132 I CB 0.202 38.372 38.000 0.283 0.000 1.046 132 I HN 0.137 8.305 8.210 0.124 0.116 0.413 133 V N -2.285 117.717 119.914 0.147 0.000 2.626 133 V HA -0.408 3.545 4.120 -0.278 0.000 0.252 133 V C 0.303 176.352 176.094 -0.075 0.000 1.067 133 V CA 4.145 66.412 62.300 -0.054 0.000 1.081 133 V CB -0.100 31.733 31.823 0.016 0.000 0.686 133 V HN 0.600 8.729 8.190 0.246 0.208 0.468 134 N N -3.591 115.108 118.700 -0.001 0.000 2.541 134 N HA 0.164 4.920 4.740 0.026 0.000 0.297 134 N C -1.015 174.486 175.510 -0.015 0.000 1.503 134 N CA 0.005 53.060 53.050 0.010 0.000 0.919 134 N CB 0.359 38.866 38.487 0.033 0.000 1.305 134 N HN -0.311 7.932 8.380 0.036 0.159 0.501 135 E N -0.144 120.027 120.200 -0.047 0.000 3.874 135 E HA 0.166 4.499 4.350 -0.028 0.000 0.216 135 E C 0.383 176.945 176.600 -0.064 0.000 1.307 135 E CA 1.269 57.649 56.400 -0.033 0.000 1.536 135 E CB 1.697 31.400 29.700 0.005 0.000 1.996 135 E HN -0.408 7.771 8.360 -0.085 0.130 0.602 136 K N 1.112 121.486 120.400 -0.043 0.000 2.029 136 K HA -0.098 4.200 4.320 -0.036 0.000 0.205 136 K C 2.320 178.784 176.600 -0.227 0.000 1.042 136 K CA 2.535 58.799 56.287 -0.038 0.000 0.949 136 K CB 0.247 32.823 32.500 0.127 0.000 0.740 136 K HN -0.571 7.683 8.250 0.007 0.000 0.442 137 L N 0.566 121.519 121.223 -0.450 0.000 1.997 137 L HA -0.508 3.045 4.340 -1.312 0.000 0.227 137 L C 1.172 177.566 176.870 -0.794 0.000 1.087 137 L CA 4.153 58.383 54.840 -1.018 0.000 0.797 137 L CB -0.433 40.742 42.059 -1.473 0.000 0.902 137 L HN -0.291 7.761 8.230 -0.296 0.000 0.441 138 K N -2.664 117.335 120.400 -0.668 0.000 2.089 138 K HA -0.488 3.190 4.320 -1.071 0.000 0.210 138 K C 2.253 178.615 176.600 -0.398 0.000 1.048 138 K CA 3.732 59.652 56.287 -0.611 0.000 0.926 138 K CB -0.558 31.784 32.500 -0.264 0.000 0.714 138 K HN -0.169 7.772 8.250 -0.515 0.000 0.448 139 K N -1.335 118.900 120.400 -0.274 0.000 2.211 139 K HA -0.218 4.014 4.320 -0.146 0.000 0.203 139 K C 2.737 179.228 176.600 -0.182 0.000 1.050 139 K CA 2.889 59.072 56.287 -0.174 0.000 0.945 139 K CB -0.132 32.305 32.500 -0.104 0.000 0.732 139 K HN -0.362 7.634 8.250 -0.255 0.101 0.451 140 V N 0.344 120.105 119.914 -0.255 0.000 2.283 140 V HA -0.359 3.690 4.120 -0.117 0.000 0.243 140 V C 1.085 177.044 176.094 -0.226 0.000 1.039 140 V CA 3.314 65.488 62.300 -0.210 0.000 1.016 140 V CB 0.103 31.780 31.823 -0.244 0.000 0.650 140 V HN 0.247 7.966 8.190 -0.345 0.264 0.449 141 V N -2.463 117.235 119.914 -0.360 0.000 2.261 141 V HA -0.405 3.596 4.120 -0.199 0.000 0.246 141 V C 1.733 177.708 176.094 -0.198 0.000 1.047 141 V CA 3.223 65.342 62.300 -0.301 0.000 1.015 141 V CB 0.274 31.794 31.823 -0.505 0.000 0.642 141 V HN 0.076 7.840 8.190 -0.529 0.109 0.446 142 E N -0.976 119.089 120.200 -0.224 0.000 2.031 142 E HA -0.265 4.032 4.350 -0.088 0.000 0.193 142 E C 1.252 177.799 176.600 -0.089 0.000 0.994 142 E CA 2.257 58.582 56.400 -0.125 0.000 0.800 142 E CB -0.013 29.618 29.700 -0.114 0.000 0.752 142 E HN 0.201 8.254 8.360 -0.322 0.114 0.447 143 G N 0.000 108.740 108.800 -0.100 0.000 5.446 143 G HA2 0.000 nan 3.960 nan 0.000 0.244 143 G HA3 0.000 4.026 3.960 -0.069 -0.107 0.244 143 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 143 G HN 0.000 8.062 8.290 -0.133 0.148 0.925