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 1pqn_1_A DATA FIRST_RESID 2 DATA SEQUENCE SYMLPHLHNG WQVDQAILSE EDRVVVIRFG HDWDPTCMKM DEVLYSIAEK DATA SEQUENCE VKNFAVIYLV DITEVPDFNK MYELYDPCTV MFFFRNKHIM IDLGTGNNNK DATA SEQUENCE INWAMEDKQE MVDIIETVYR GARKGRG 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 2 S HA 0.000 4.547 4.470 0.128 0.000 0.327 2 S C 0.000 174.787 174.600 0.311 0.000 1.055 2 S CA 0.000 58.285 58.200 0.142 0.000 1.107 2 S CB 0.000 63.258 63.200 0.096 0.000 0.593 3 Y N -0.965 119.414 120.300 0.131 0.000 2.501 3 Y HA -0.461 4.187 4.550 0.163 0.000 0.326 3 Y C -0.730 175.278 175.900 0.180 0.000 1.692 3 Y CA 0.693 58.907 58.100 0.189 0.000 1.425 3 Y CB -0.296 38.333 38.460 0.282 0.000 2.066 3 Y HN -0.496 7.781 8.280 -0.006 0.000 0.254 4 M N -0.938 118.929 119.600 0.446 0.000 2.224 4 M HA -0.022 4.569 4.480 0.185 0.000 0.253 4 M C -0.080 176.253 176.300 0.055 0.000 1.115 4 M CA 0.583 56.026 55.300 0.239 0.000 1.168 4 M CB 1.191 33.997 32.600 0.343 0.000 1.288 4 M HN 0.356 9.054 8.290 0.680 0.000 0.446 5 L N 1.315 122.461 121.223 -0.129 0.000 2.780 5 L HA -0.013 4.123 4.340 -0.340 0.000 0.275 5 L C -1.577 175.067 176.870 -0.378 0.000 1.153 5 L CA -0.834 53.798 54.840 -0.348 0.000 0.993 5 L CB -1.716 40.033 42.059 -0.516 0.000 1.319 5 L HN -0.284 7.865 8.230 -0.135 0.000 0.479 6 P HA 0.030 4.513 4.420 0.106 0.000 0.264 6 P C -1.437 175.804 177.300 -0.097 0.000 1.193 6 P CA -0.041 63.054 63.100 -0.009 0.000 0.763 6 P CB 0.685 32.492 31.700 0.178 0.000 0.810 7 H N 1.825 120.922 119.070 0.044 0.000 3.065 7 H HA 0.210 4.897 4.556 -0.071 -0.173 0.279 7 H C -1.267 173.866 175.328 -0.324 0.000 1.594 7 H CA -1.076 54.900 56.048 -0.120 0.000 1.547 7 H CB 3.460 33.136 29.762 -0.143 0.000 1.771 7 H HN 0.111 8.559 8.280 0.280 0.000 0.871 8 L N -3.109 117.780 121.223 -0.557 0.000 2.830 8 L HA 0.144 4.209 4.340 -0.459 0.000 0.259 8 L C -2.497 173.854 176.870 -0.865 0.000 0.926 8 L CA 1.072 55.545 54.840 -0.612 0.000 0.993 8 L CB 3.258 45.025 42.059 -0.486 0.000 1.589 8 L HN 0.139 7.883 8.230 -0.810 0.000 0.460 9 H N 1.401 120.419 119.070 -0.087 0.000 2.596 9 H HA 0.322 4.824 4.556 -0.089 0.000 0.240 9 H C -1.736 173.555 175.328 -0.062 0.000 1.406 9 H CA -0.254 55.748 56.048 -0.077 0.000 1.504 9 H CB 0.878 30.599 29.762 -0.068 0.000 1.688 9 H HN 0.250 8.390 8.280 -0.233 0.000 0.546 10 N N 0.640 119.333 118.700 -0.012 0.000 3.134 10 N HA 0.038 4.746 4.740 -0.053 0.000 0.235 10 N C -0.588 174.842 175.510 -0.133 0.000 1.092 10 N CA 0.815 53.837 53.050 -0.047 0.000 1.038 10 N CB 2.762 41.265 38.487 0.027 0.000 1.684 10 N HN -0.560 7.788 8.380 -0.055 0.000 0.551 11 G N 3.620 112.243 108.800 -0.294 0.000 2.450 11 G HA2 -0.328 3.500 3.960 -0.221 0.000 0.220 11 G HA3 -0.328 3.283 3.960 -0.582 0.000 0.220 11 G C 0.871 175.567 174.900 -0.340 0.000 1.130 11 G CA 2.002 46.867 45.100 -0.392 0.000 0.760 11 G HN 0.622 8.713 8.290 -0.331 0.000 0.557 12 W N -0.191 121.097 121.300 -0.020 0.000 2.418 12 W HA -0.136 4.508 4.660 -0.026 0.000 0.292 12 W C 2.170 178.650 176.519 -0.065 0.000 1.213 12 W CA 2.030 59.355 57.345 -0.034 0.000 1.283 12 W CB 0.056 29.499 29.460 -0.030 0.000 1.119 12 W HN -0.204 7.685 8.180 -0.444 0.025 0.542 13 Q N -1.952 117.910 119.800 0.103 0.000 2.137 13 Q HA -0.222 4.108 4.340 -0.016 0.000 0.198 13 Q C 1.849 177.778 176.000 -0.119 0.000 0.960 13 Q CA 2.931 58.714 55.803 -0.033 0.000 0.847 13 Q CB -0.266 28.417 28.738 -0.091 0.000 0.915 13 Q HN -0.150 8.088 8.270 0.091 0.086 0.448 14 V N 1.328 121.170 119.914 -0.120 0.000 2.283 14 V HA -0.433 3.566 4.120 -0.202 0.000 0.243 14 V C 1.642 177.656 176.094 -0.134 0.000 1.039 14 V CA 4.193 66.402 62.300 -0.153 0.000 1.016 14 V CB -0.406 31.343 31.823 -0.122 0.000 0.650 14 V HN 0.545 8.570 8.190 -0.097 0.107 0.449 15 D N -1.826 118.522 120.400 -0.087 0.000 2.221 15 D HA -0.273 4.311 4.640 -0.094 0.000 0.204 15 D C 2.517 178.803 176.300 -0.024 0.000 0.982 15 D CA 3.570 57.536 54.000 -0.056 0.000 0.857 15 D CB -0.284 40.509 40.800 -0.011 0.000 0.934 15 D HN -0.117 8.094 8.370 -0.083 0.109 0.475 16 Q N -0.931 118.865 119.800 -0.006 0.000 2.297 16 Q HA -0.157 4.191 4.340 0.014 0.000 0.203 16 Q C 1.395 177.373 176.000 -0.037 0.000 0.931 16 Q CA 2.193 57.997 55.803 0.000 0.000 0.885 16 Q CB 0.202 28.956 28.738 0.028 0.000 0.991 16 Q HN -0.612 7.623 8.270 -0.005 0.032 0.498 17 A N 0.645 123.413 122.820 -0.087 0.000 1.902 17 A HA -0.272 4.003 4.320 -0.075 0.000 0.217 17 A C 1.288 178.851 177.584 -0.036 0.000 1.181 17 A CA 3.012 54.989 52.037 -0.099 0.000 0.623 17 A CB -0.680 18.174 19.000 -0.244 0.000 0.818 17 A HN -0.035 7.856 8.150 -0.105 0.196 0.443 18 I N -3.146 117.370 120.570 -0.090 0.000 2.208 18 I HA -0.419 3.717 4.170 -0.057 0.000 0.245 18 I C 1.299 177.417 176.117 0.001 0.000 1.097 18 I CA 2.879 64.127 61.300 -0.087 0.000 1.363 18 I CB 0.206 38.062 38.000 -0.239 0.000 1.051 18 I HN -0.467 7.664 8.210 -0.131 0.000 0.413 19 L N -4.404 116.815 121.223 -0.007 0.000 2.416 19 L HA -0.004 4.345 4.340 0.016 0.000 0.216 19 L C 0.260 177.138 176.870 0.015 0.000 1.098 19 L CA 0.771 55.616 54.840 0.009 0.000 0.840 19 L CB 1.020 43.081 42.059 0.004 0.000 0.981 19 L HN -0.472 7.735 8.230 -0.026 0.007 0.462 20 S N -1.542 114.166 115.700 0.013 0.000 2.699 20 S HA 0.031 4.509 4.470 0.014 0.000 0.251 20 S C 0.255 174.880 174.600 0.041 0.000 1.179 20 S CA 0.146 58.357 58.200 0.018 0.000 1.200 20 S CB -0.454 62.748 63.200 0.004 0.000 0.848 20 S HN -0.218 7.859 8.310 0.003 0.235 0.472 21 E N 0.851 121.083 120.200 0.052 0.000 2.007 21 E HA -0.180 4.220 4.350 0.083 0.000 0.194 21 E C 0.554 177.179 176.600 0.040 0.000 0.999 21 E CA 1.602 58.042 56.400 0.067 0.000 0.811 21 E CB 0.247 30.003 29.700 0.094 0.000 0.762 21 E HN -0.764 7.520 8.360 0.047 0.104 0.450 22 E N -4.213 116.007 120.200 0.033 0.000 2.476 22 E HA -0.281 4.078 4.350 0.014 0.000 0.251 22 E C -1.591 175.005 176.600 -0.006 0.000 1.130 22 E CA 0.795 57.203 56.400 0.012 0.000 0.736 22 E CB -0.894 28.808 29.700 0.003 0.000 1.298 22 E HN 0.305 8.689 8.360 0.039 0.000 0.400 23 D N -4.870 115.537 120.400 0.012 0.000 2.474 23 D HA 0.098 4.700 4.640 -0.063 0.000 0.108 23 D C -0.464 175.866 176.300 0.050 0.000 1.491 23 D CA 0.372 54.360 54.000 -0.020 0.000 1.401 23 D CB 0.885 41.651 40.800 -0.058 0.000 2.273 23 D HN -0.188 8.194 8.370 0.046 0.015 0.229 24 R N -2.282 118.269 120.500 0.085 0.000 5.457 24 R HA 0.118 4.604 4.340 0.243 0.000 0.053 24 R C -2.162 174.258 176.300 0.200 0.000 0.751 24 R CA 0.786 56.975 56.100 0.148 0.000 1.401 24 R CB 2.122 32.474 30.300 0.085 0.000 1.254 24 R HN -0.142 8.159 8.270 0.053 0.000 0.405 25 V N -3.420 116.494 119.914 0.000 0.000 3.285 25 V HA 0.577 4.961 4.120 0.340 -0.060 0.302 25 V C -1.754 174.352 176.094 0.018 0.000 1.247 25 V CA -3.153 59.184 62.300 0.062 0.000 1.035 25 V CB 3.684 35.465 31.823 -0.070 0.000 1.223 25 V HN -0.452 7.661 8.190 -0.128 0.000 0.475 26 V N -1.220 118.733 119.914 0.065 0.000 2.882 26 V HA 0.250 4.491 4.120 -0.131 -0.199 0.295 26 V C -2.945 173.107 176.094 -0.070 0.000 1.273 26 V CA -1.180 61.117 62.300 -0.005 0.000 0.949 26 V CB 3.312 35.199 31.823 0.107 0.000 1.071 26 V HN -0.239 8.049 8.190 0.164 0.000 0.432 27 V N 8.687 128.432 119.914 -0.282 0.000 2.630 27 V HA 0.524 4.303 4.120 -0.754 -0.112 0.305 27 V C -1.043 174.902 176.094 -0.248 0.000 1.046 27 V CA -1.275 60.697 62.300 -0.546 0.000 0.934 27 V CB 2.107 33.461 31.823 -0.783 0.000 1.003 27 V HN -0.409 7.498 8.190 -0.286 0.112 0.451 28 I N 3.717 124.194 120.570 -0.154 0.000 2.607 28 I HA 0.582 4.946 4.170 -0.110 -0.260 0.290 28 I C -1.939 174.162 176.117 -0.027 0.000 1.129 28 I CA -1.296 59.974 61.300 -0.050 0.000 1.042 28 I CB 4.533 42.592 38.000 0.099 0.000 1.242 28 I HN 1.095 9.178 8.210 -0.211 0.000 0.421 29 R N 4.596 125.010 120.500 -0.143 0.000 2.562 29 R HA 0.439 4.814 4.340 0.058 0.000 0.298 29 R C -1.934 174.232 176.300 -0.224 0.000 0.961 29 R CA -1.398 54.655 56.100 -0.079 0.000 0.881 29 R CB 3.491 33.743 30.300 -0.080 0.000 1.159 29 R HN -0.113 8.027 8.270 -0.216 0.000 0.450 30 F N 3.327 123.263 119.950 -0.023 0.000 2.449 30 F HA 0.657 5.380 4.527 -0.024 -0.211 0.342 30 F C -0.345 175.378 175.800 -0.128 0.000 1.127 30 F CA -1.399 56.572 58.000 -0.049 0.000 0.975 30 F CB 3.268 42.243 39.000 -0.041 0.000 1.146 30 F HN 0.428 8.864 8.300 0.227 0.000 0.444 31 G N 2.594 111.375 108.800 -0.032 0.000 2.539 31 G HA2 0.119 3.809 3.960 -0.451 0.000 0.138 31 G HA3 0.119 3.919 3.960 -0.267 0.000 0.138 31 G C -2.783 171.935 174.900 -0.304 0.000 1.148 31 G CA 1.057 45.980 45.100 -0.296 0.000 1.057 31 G HN 0.156 8.441 8.290 -0.008 0.000 0.511 32 H N -0.112 118.911 119.070 -0.079 0.000 2.747 32 H HA 0.408 5.035 4.556 -0.286 -0.242 0.371 32 H C 0.051 175.213 175.328 -0.276 0.000 1.161 32 H CA -1.886 54.024 56.048 -0.230 0.000 1.167 32 H CB 3.151 32.800 29.762 -0.187 0.000 1.732 32 H HN 0.014 8.131 8.280 -0.271 0.000 0.544 33 D N 1.601 121.790 120.400 -0.353 0.000 2.144 33 D HA -0.296 4.258 4.640 -0.143 0.000 0.199 33 D C -0.543 175.697 176.300 -0.100 0.000 0.984 33 D CA 3.234 57.073 54.000 -0.268 0.000 0.834 33 D CB 0.558 41.134 40.800 -0.373 0.000 0.955 33 D HN 0.346 8.599 8.370 -0.539 -0.206 0.465 34 W N -4.851 116.486 121.300 0.060 0.000 3.086 34 W HA 0.287 4.966 4.660 0.033 0.000 0.436 34 W C -1.363 175.195 176.519 0.065 0.000 0.939 34 W CA -4.231 53.142 57.345 0.047 0.000 2.108 34 W CB -0.844 28.633 29.460 0.029 0.000 1.093 34 W HN -0.601 7.038 8.180 -0.876 0.015 0.783 35 D N 3.624 124.199 120.400 0.292 0.000 2.256 35 D HA 0.341 5.166 4.640 0.308 0.000 0.250 35 D C -0.704 175.673 176.300 0.129 0.000 1.093 35 D CA -3.259 50.874 54.000 0.221 0.000 0.882 35 D CB 3.550 44.403 40.800 0.088 0.000 1.185 35 D HN -0.561 7.727 8.370 0.153 0.174 0.437 36 P HA -0.053 4.418 4.420 0.086 0.000 0.215 36 P C 1.413 178.748 177.300 0.058 0.000 1.157 36 P CA 2.146 65.293 63.100 0.079 0.000 0.859 36 P CB 0.798 32.542 31.700 0.073 0.000 0.786 37 T N 1.949 116.521 114.554 0.031 0.000 2.803 37 T HA -0.330 4.051 4.350 0.052 0.000 0.269 37 T C 1.780 176.496 174.700 0.027 0.000 1.052 37 T CA 5.352 67.466 62.100 0.024 0.000 1.136 37 T CB -0.684 68.166 68.868 -0.030 0.000 0.864 37 T HN -0.146 8.201 8.240 0.014 -0.098 0.467 38 C N 0.401 119.711 119.300 0.018 0.000 2.475 38 C HA -0.331 4.132 4.460 0.005 0.000 0.279 38 C C 1.250 176.258 174.990 0.029 0.000 1.322 38 C CA 4.208 63.234 59.018 0.013 0.000 1.734 38 C CB -0.124 27.616 27.740 -0.001 0.000 2.005 38 C HN -0.322 8.025 8.230 0.019 -0.106 0.495 39 M N 0.170 119.797 119.600 0.046 0.000 2.117 39 M HA -0.465 4.045 4.480 0.051 0.000 0.262 39 M C 1.990 178.327 176.300 0.062 0.000 1.065 39 M CA 4.138 59.471 55.300 0.056 0.000 1.114 39 M CB -0.319 32.319 32.600 0.064 0.000 1.361 39 M HN -0.638 7.583 8.290 0.052 0.101 0.408 40 K N -1.747 118.690 120.400 0.061 0.000 2.001 40 K HA -0.348 4.011 4.320 0.065 0.000 0.208 40 K C 2.540 179.177 176.600 0.062 0.000 1.048 40 K CA 3.307 59.632 56.287 0.064 0.000 0.932 40 K CB -0.147 32.394 32.500 0.068 0.000 0.715 40 K HN -0.511 7.765 8.250 0.059 0.009 0.437 41 M N -1.129 118.503 119.600 0.052 0.000 2.080 41 M HA -0.293 4.216 4.480 0.048 0.000 0.260 41 M C 2.371 178.691 176.300 0.033 0.000 1.068 41 M CA 2.012 57.337 55.300 0.042 0.000 1.109 41 M CB -1.139 31.480 32.600 0.032 0.000 1.342 41 M HN -0.608 7.711 8.290 0.050 0.000 0.405 42 D N -0.668 119.751 120.400 0.032 0.000 2.149 42 D HA -0.390 4.220 4.640 -0.049 0.000 0.198 42 D C 1.954 178.353 176.300 0.165 0.000 0.990 42 D CA 3.965 57.986 54.000 0.036 0.000 0.839 42 D CB -0.027 40.803 40.800 0.049 0.000 0.948 42 D HN 0.352 8.633 8.370 0.033 0.108 0.460 43 E N -1.936 118.364 120.200 0.166 0.000 2.118 43 E HA -0.278 4.232 4.350 0.268 0.000 0.195 43 E C 2.640 179.346 176.600 0.176 0.000 0.992 43 E CA 3.037 59.551 56.400 0.190 0.000 0.804 43 E CB -0.030 29.731 29.700 0.102 0.000 0.741 43 E HN -0.504 7.826 8.360 0.113 0.098 0.458 44 V N 0.014 119.993 119.914 0.107 0.000 2.453 44 V HA -0.379 3.788 4.120 0.078 0.000 0.247 44 V C 2.030 178.162 176.094 0.063 0.000 1.048 44 V CA 3.013 65.359 62.300 0.075 0.000 1.049 44 V CB -0.135 31.716 31.823 0.047 0.000 0.672 44 V HN -0.847 7.288 8.190 0.088 0.108 0.457 45 L N -0.526 120.710 121.223 0.022 0.000 2.021 45 L HA -0.385 3.926 4.340 -0.049 0.000 0.215 45 L C 1.718 178.548 176.870 -0.066 0.000 1.074 45 L CA 3.141 57.940 54.840 -0.070 0.000 0.760 45 L CB -0.993 40.949 42.059 -0.194 0.000 0.889 45 L HN -0.193 7.977 8.230 0.027 0.076 0.433 46 Y N -7.312 112.990 120.300 0.003 0.000 2.241 46 Y HA -0.334 4.224 4.550 0.014 0.000 0.286 46 Y C 2.222 178.132 175.900 0.018 0.000 1.166 46 Y CA 2.347 60.457 58.100 0.015 0.000 1.203 46 Y CB -0.303 38.173 38.460 0.027 0.000 0.977 46 Y HN -0.672 7.687 8.280 0.132 0.000 0.529 47 S N -2.116 113.679 115.700 0.159 0.000 2.470 47 S HA 0.026 4.556 4.470 0.100 0.000 0.222 47 S C 0.403 175.036 174.600 0.056 0.000 1.024 47 S CA 1.936 60.194 58.200 0.095 0.000 0.931 47 S CB 0.802 64.047 63.200 0.075 0.000 0.791 47 S HN -0.302 7.964 8.310 0.161 0.141 0.513 48 I N -6.281 114.312 120.570 0.039 0.000 3.654 48 I HA 0.311 4.492 4.170 0.019 0.000 0.337 48 I C -2.303 173.833 176.117 0.031 0.000 1.568 48 I CA -2.226 59.085 61.300 0.018 0.000 1.115 48 I CB -1.158 36.836 38.000 -0.011 0.000 1.300 48 I HN 0.074 8.101 8.210 0.042 0.208 0.471 49 A N 1.393 124.229 122.820 0.026 0.000 2.265 49 A HA -0.030 4.302 4.320 0.020 0.000 0.226 49 A C 1.175 178.787 177.584 0.047 0.000 1.937 49 A CA 1.117 53.159 52.037 0.008 0.000 0.771 49 A CB 0.589 19.545 19.000 -0.074 0.000 1.421 49 A HN -0.604 7.497 8.150 0.034 0.069 0.570 50 E N -0.675 119.548 120.200 0.039 0.000 2.273 50 E HA -0.428 3.947 4.350 0.042 0.000 0.198 50 E C 1.520 178.172 176.600 0.087 0.000 1.002 50 E CA 2.500 58.932 56.400 0.054 0.000 0.828 50 E CB -0.457 29.273 29.700 0.051 0.000 0.747 50 E HN 0.494 8.872 8.360 0.030 0.000 0.491 51 K N -3.351 117.101 120.400 0.086 0.000 2.173 51 K HA -0.227 4.141 4.320 0.080 0.000 0.207 51 K C 0.586 177.273 176.600 0.145 0.000 1.046 51 K CA 2.306 58.648 56.287 0.091 0.000 0.929 51 K CB 0.113 32.648 32.500 0.058 0.000 0.720 51 K HN 0.002 8.250 8.250 0.072 0.045 0.453 52 V N -6.070 113.969 119.914 0.208 0.000 3.399 52 V HA 0.259 4.644 4.120 0.441 0.000 0.357 52 V C -0.435 175.871 176.094 0.353 0.000 1.480 52 V CA -0.278 62.232 62.300 0.349 0.000 1.263 52 V CB 1.171 33.194 31.823 0.333 0.000 1.103 52 V HN -0.251 8.027 8.190 0.183 0.023 0.533 53 K N 1.016 121.525 120.400 0.180 0.000 2.160 53 K HA -0.249 4.213 4.320 0.008 -0.136 0.206 53 K C 0.326 176.929 176.600 0.005 0.000 1.047 53 K CA 2.394 58.710 56.287 0.049 0.000 0.930 53 K CB -0.841 31.658 32.500 -0.001 0.000 0.720 53 K HN -0.267 7.949 8.250 0.155 0.127 0.450 54 N N -2.734 115.975 118.700 0.015 0.000 2.364 54 N HA -0.221 4.407 4.740 -0.187 0.000 0.183 54 N C -0.103 175.163 175.510 -0.408 0.000 1.022 54 N CA 2.595 55.502 53.050 -0.239 0.000 0.883 54 N CB 0.206 38.451 38.487 -0.403 0.000 0.965 54 N HN 0.111 8.532 8.380 0.116 0.029 0.438 55 F N -3.223 116.672 119.950 -0.092 0.000 2.490 55 F HA 0.020 4.497 4.527 -0.084 0.000 0.280 55 F C -0.648 174.996 175.800 -0.259 0.000 1.030 55 F CA 0.698 58.618 58.000 -0.133 0.000 1.367 55 F CB 1.091 40.027 39.000 -0.107 0.000 1.131 55 F HN -0.322 8.034 8.300 0.380 0.172 0.632 56 A N -2.449 120.241 122.820 -0.218 0.000 2.306 56 A HA 0.337 4.571 4.320 -0.408 -0.159 0.330 56 A C -2.465 174.938 177.584 -0.301 0.000 1.146 56 A CA -1.681 50.048 52.037 -0.514 0.000 0.827 56 A CB 2.553 20.648 19.000 -1.508 0.000 1.178 56 A HN -0.029 8.073 8.150 -0.081 0.000 0.490 57 V N 0.792 120.525 119.914 -0.301 0.000 2.439 57 V HA 0.348 4.236 4.120 -0.387 0.000 0.277 57 V C -1.492 174.248 176.094 -0.589 0.000 1.008 57 V CA -1.057 61.007 62.300 -0.393 0.000 0.846 57 V CB 2.122 33.781 31.823 -0.272 0.000 1.031 57 V HN -0.298 7.723 8.190 -0.283 0.000 0.441 58 I N 8.817 129.032 120.570 -0.592 0.000 2.945 58 I HA 0.133 4.233 4.170 -0.421 -0.183 0.292 58 I C -1.230 174.377 176.117 -0.851 0.000 1.093 58 I CA -0.774 60.197 61.300 -0.547 0.000 1.336 58 I CB 1.600 39.385 38.000 -0.358 0.000 1.435 58 I HN 0.141 8.071 8.210 -0.468 0.000 0.593 59 Y N 2.247 122.408 120.300 -0.230 0.000 2.333 59 Y HA 0.251 4.890 4.550 -0.288 -0.261 0.319 59 Y C -1.151 174.573 175.900 -0.293 0.000 1.200 59 Y CA -1.185 56.758 58.100 -0.261 0.000 1.084 59 Y CB 2.219 40.544 38.460 -0.225 0.000 1.268 59 Y HN 0.124 8.262 8.280 -0.236 0.000 0.422 60 L N 2.649 123.774 121.223 -0.165 0.000 2.452 60 L HA 0.492 4.728 4.340 -0.174 0.000 0.267 60 L C -0.998 175.776 176.870 -0.160 0.000 1.188 60 L CA 0.514 55.263 54.840 -0.153 0.000 0.821 60 L CB 0.554 42.565 42.059 -0.080 0.000 1.102 60 L HN -0.026 8.061 8.230 -0.238 0.000 0.470 61 V N -2.679 117.110 119.914 -0.209 0.000 2.891 61 V HA 0.193 4.291 4.120 -0.036 0.000 0.304 61 V C -1.806 174.200 176.094 -0.147 0.000 1.171 61 V CA -1.296 60.851 62.300 -0.255 0.000 0.943 61 V CB 4.318 35.661 31.823 -0.800 0.000 1.037 61 V HN -0.012 8.057 8.190 -0.202 0.000 0.427 62 D N 3.731 124.152 120.400 0.035 0.000 2.192 62 D HA 0.415 5.124 4.640 -0.012 -0.075 0.246 62 D C 0.974 177.325 176.300 0.084 0.000 1.042 62 D CA -1.241 52.758 54.000 -0.002 0.000 0.847 62 D CB 2.652 43.377 40.800 -0.125 0.000 1.186 62 D HN 0.205 8.719 8.370 0.240 0.000 0.461 63 I N 5.375 126.039 120.570 0.157 0.000 2.546 63 I HA -0.186 4.137 4.170 0.254 0.000 0.275 63 I C -0.288 175.908 176.117 0.132 0.000 1.032 63 I CA 1.436 62.854 61.300 0.197 0.000 2.040 63 I CB -2.249 35.851 38.000 0.167 0.000 1.464 63 I HN 0.903 9.068 8.210 0.134 0.125 0.865 64 T N 1.836 116.425 114.554 0.057 0.000 3.555 64 T HA 0.082 4.437 4.350 0.009 0.000 0.290 64 T C 0.395 175.070 174.700 -0.042 0.000 0.893 64 T CA 1.346 63.441 62.100 -0.008 0.000 1.029 64 T CB 1.557 70.386 68.868 -0.065 0.000 1.188 64 T HN 0.090 8.270 8.240 0.052 0.091 0.526 65 E N 0.533 120.682 120.200 -0.085 0.000 2.276 65 E HA -0.015 4.284 4.350 -0.086 0.000 0.193 65 E C 0.297 176.894 176.600 -0.004 0.000 0.983 65 E CA 0.369 56.707 56.400 -0.102 0.000 0.861 65 E CB 0.714 30.244 29.700 -0.283 0.000 0.817 65 E HN -0.319 7.977 8.360 -0.107 0.000 0.485 66 V N 3.084 123.034 119.914 0.060 0.000 2.405 66 V HA 0.230 4.403 4.120 0.089 0.000 0.264 66 V C -1.672 174.479 176.094 0.095 0.000 1.048 66 V CA -4.006 58.359 62.300 0.109 0.000 0.966 66 V CB 1.358 33.284 31.823 0.172 0.000 1.015 66 V HN -0.776 7.447 8.190 0.055 0.000 0.477 67 P HA 0.206 4.633 4.420 0.011 0.000 0.231 67 P C -1.331 176.018 177.300 0.081 0.000 1.756 67 P CA -0.494 62.614 63.100 0.013 0.000 0.990 67 P CB -1.389 30.272 31.700 -0.064 0.000 1.973 68 D N 3.503 123.995 120.400 0.153 0.000 3.134 68 D HA 0.062 4.843 4.640 0.235 0.000 0.248 68 D C -1.094 175.389 176.300 0.304 0.000 1.273 68 D CA -0.454 53.671 54.000 0.208 0.000 0.904 68 D CB -0.710 40.189 40.800 0.165 0.000 1.089 68 D HN 0.004 8.390 8.370 0.153 0.076 0.478 69 F N -1.569 118.355 119.950 -0.044 0.000 2.160 69 F HA -0.323 4.179 4.527 -0.041 0.000 0.416 69 F C -1.000 174.782 175.800 -0.029 0.000 1.174 69 F CA -0.071 57.905 58.000 -0.040 0.000 1.373 69 F CB -1.072 37.903 39.000 -0.042 0.000 2.115 69 F HN -0.603 7.789 8.300 0.295 0.084 0.747 70 N N 0.345 119.071 118.700 0.043 0.000 2.368 70 N HA -0.191 4.582 4.740 0.055 0.000 0.176 70 N C 0.955 176.482 175.510 0.029 0.000 1.021 70 N CA 1.258 54.325 53.050 0.027 0.000 0.888 70 N CB 0.637 39.111 38.487 -0.023 0.000 0.995 70 N HN 0.205 8.555 8.380 -0.049 0.000 0.437 71 K N -2.093 118.307 120.400 0.000 0.000 10.392 71 K HA -0.346 3.968 4.320 -0.010 0.000 0.519 71 K C -0.439 176.153 176.600 -0.013 0.000 0.376 71 K CA 2.751 59.046 56.287 0.013 0.000 1.951 71 K CB -0.860 31.687 32.500 0.077 0.000 0.744 71 K HN -0.038 8.183 8.250 -0.048 0.000 1.160 72 M N -4.831 114.761 119.600 -0.013 0.000 1.495 72 M HA -0.120 4.261 4.480 -0.166 0.000 0.219 72 M C -0.721 175.420 176.300 -0.264 0.000 0.891 72 M CA 1.202 56.438 55.300 -0.108 0.000 0.869 72 M CB 2.142 34.740 32.600 -0.003 0.000 1.812 72 M HN 0.121 8.376 8.290 0.027 0.051 0.698 73 Y N -2.733 117.604 120.300 0.061 0.000 2.750 73 Y HA 0.141 4.738 4.550 0.079 0.000 0.247 73 Y C 0.066 176.053 175.900 0.145 0.000 1.098 73 Y CA -0.414 57.738 58.100 0.087 0.000 1.120 73 Y CB 0.415 38.919 38.460 0.074 0.000 1.210 73 Y HN -0.510 7.872 8.280 0.171 0.000 0.601 74 E N 1.374 121.707 120.200 0.223 0.000 2.187 74 E HA -0.327 4.196 4.350 0.287 0.000 0.199 74 E C -0.765 175.979 176.600 0.240 0.000 1.004 74 E CA 2.049 58.588 56.400 0.230 0.000 0.813 74 E CB 0.062 29.836 29.700 0.122 0.000 0.736 74 E HN -0.524 7.918 8.360 0.137 0.000 0.468 75 L N -3.079 118.248 121.223 0.173 0.000 2.426 75 L HA -0.068 4.194 4.340 -0.130 0.000 0.271 75 L C -0.002 176.993 176.870 0.209 0.000 1.169 75 L CA 1.241 56.123 54.840 0.069 0.000 0.836 75 L CB 0.403 42.529 42.059 0.112 0.000 1.112 75 L HN -0.218 8.085 8.230 0.170 0.030 0.465 76 Y N -1.722 118.629 120.300 0.085 0.000 2.607 76 Y HA 0.013 4.608 4.550 0.077 0.000 0.315 76 Y C -0.893 175.021 175.900 0.025 0.000 0.913 76 Y CA -0.579 57.558 58.100 0.061 0.000 0.892 76 Y CB 0.243 38.730 38.460 0.045 0.000 1.403 76 Y HN -0.014 8.052 8.280 -0.356 0.000 0.563 77 D N 3.211 123.364 120.400 -0.412 0.000 2.255 77 D HA 0.267 4.906 4.640 -0.003 0.000 0.249 77 D C -0.831 175.338 176.300 -0.217 0.000 1.078 77 D CA -2.334 51.540 54.000 -0.209 0.000 0.896 77 D CB 1.676 42.302 40.800 -0.289 0.000 1.194 77 D HN -0.296 7.299 8.370 -1.291 0.000 0.429 78 P HA -0.147 4.193 4.420 -0.134 0.000 0.212 78 P C -1.187 175.949 177.300 -0.272 0.000 1.178 78 P CA 1.253 64.218 63.100 -0.225 0.000 0.915 78 P CB 0.712 32.207 31.700 -0.341 0.000 0.788 79 C N -6.060 113.088 119.300 -0.252 0.000 3.320 79 C HA 0.534 4.997 4.460 -0.197 -0.122 0.335 79 C C -1.803 173.125 174.990 -0.104 0.000 1.430 79 C CA -1.455 57.453 59.018 -0.183 0.000 1.271 79 C CB 3.285 30.933 27.740 -0.152 0.000 1.609 79 C HN -0.450 7.725 8.230 -0.282 -0.114 0.457 80 T N 0.340 114.881 114.554 -0.021 0.000 2.927 80 T HA 0.235 4.821 4.350 0.044 -0.209 0.350 80 T C -2.502 172.267 174.700 0.116 0.000 1.746 80 T CA -0.084 62.042 62.100 0.043 0.000 1.081 80 T CB 1.554 70.439 68.868 0.028 0.000 1.551 80 T HN 0.141 8.377 8.240 -0.007 0.000 0.489 81 V N 4.723 124.724 119.914 0.146 0.000 2.919 81 V HA 0.591 4.927 4.120 0.186 -0.104 0.316 81 V C -1.878 174.376 176.094 0.266 0.000 1.077 81 V CA -1.478 60.941 62.300 0.198 0.000 0.977 81 V CB 3.054 35.000 31.823 0.205 0.000 1.039 81 V HN 0.356 8.627 8.190 0.134 0.000 0.441 82 M N 0.280 120.067 119.600 0.311 0.000 2.465 82 M HA 0.294 5.005 4.480 0.384 0.000 0.284 82 M C -2.575 173.962 176.300 0.395 0.000 1.212 82 M CA -0.149 55.373 55.300 0.369 0.000 0.910 82 M CB 4.835 37.624 32.600 0.316 0.000 1.725 82 M HN 0.657 9.084 8.290 0.229 0.000 0.477 83 F N 0.066 120.075 119.950 0.097 0.000 2.522 83 F HA 0.687 5.486 4.527 0.233 -0.132 0.324 83 F C -1.425 174.403 175.800 0.047 0.000 1.077 83 F CA -2.267 55.816 58.000 0.139 0.000 0.944 83 F CB 3.610 42.670 39.000 0.100 0.000 1.175 83 F HN -0.075 8.501 8.300 0.460 0.000 0.468 84 F N 0.114 120.229 119.950 0.276 0.000 2.540 84 F HA 0.593 5.398 4.527 0.243 -0.132 0.317 84 F C -1.937 174.048 175.800 0.309 0.000 1.104 84 F CA -1.170 56.974 58.000 0.241 0.000 0.913 84 F CB 4.418 43.519 39.000 0.168 0.000 1.170 84 F HN 0.983 9.441 8.300 0.446 0.110 0.450 85 F N 0.750 120.831 119.950 0.218 0.000 2.619 85 F HA 0.474 5.229 4.527 0.147 -0.140 0.308 85 F C -0.738 175.126 175.800 0.106 0.000 1.097 85 F CA -1.603 56.481 58.000 0.142 0.000 0.953 85 F CB 3.902 42.962 39.000 0.099 0.000 1.287 85 F HN 0.104 8.608 8.300 0.340 0.000 0.446 86 R N 4.960 125.022 120.500 -0.730 0.000 3.627 86 R HA -0.453 3.553 4.340 -0.557 0.000 0.281 86 R C -0.434 175.750 176.300 -0.193 0.000 1.140 86 R CA 1.020 56.758 56.100 -0.603 0.000 0.761 86 R CB -2.140 27.717 30.300 -0.739 0.000 1.181 86 R HN 1.100 8.963 8.270 -0.787 -0.065 0.472 87 N N -5.663 113.021 118.700 -0.027 0.000 2.747 87 N HA -0.483 4.330 4.740 0.121 0.000 0.249 87 N C -1.826 173.762 175.510 0.131 0.000 1.107 87 N CA 2.011 55.102 53.050 0.069 0.000 0.707 87 N CB -0.615 37.877 38.487 0.009 0.000 1.054 87 N HN 0.046 8.567 8.380 0.012 -0.134 0.555 88 K N -3.787 116.712 120.400 0.165 0.000 2.395 88 K HA 0.272 4.636 4.320 0.073 0.000 0.247 88 K C -1.798 174.801 176.600 -0.002 0.000 0.973 88 K CA -1.779 54.536 56.287 0.046 0.000 0.828 88 K CB 3.660 36.074 32.500 -0.144 0.000 1.272 88 K HN -0.018 8.190 8.250 0.169 0.143 0.439 89 H N 0.626 119.623 119.070 -0.121 0.000 2.723 89 H HA 0.184 3.436 4.556 -2.173 0.000 0.294 89 H C -0.996 174.068 175.328 -0.440 0.000 1.079 89 H CA -0.771 54.821 56.048 -0.759 0.000 1.411 89 H CB -0.479 29.076 29.762 -0.347 0.000 1.439 89 H HN 0.236 8.124 8.280 -0.653 0.000 0.474 90 I N 5.824 126.149 120.570 -0.408 0.000 2.465 90 I HA 0.220 4.329 4.170 -0.101 0.000 0.291 90 I C -1.204 174.870 176.117 -0.072 0.000 1.014 90 I CA -1.364 59.852 61.300 -0.141 0.000 1.093 90 I CB 2.841 40.820 38.000 -0.034 0.000 1.267 90 I HN 0.055 7.839 8.210 -0.709 0.000 0.431 91 M N 5.415 124.998 119.600 -0.028 0.000 2.264 91 M HA 0.186 4.682 4.480 0.027 0.000 0.340 91 M C -1.718 174.563 176.300 -0.032 0.000 1.420 91 M CA 0.518 55.818 55.300 -0.000 0.000 1.254 91 M CB -0.898 31.706 32.600 0.006 0.000 1.575 91 M HN 0.323 8.599 8.290 -0.023 0.000 0.452 92 I N 3.792 124.343 120.570 -0.030 0.000 2.468 92 I HA 0.210 4.248 4.170 -0.221 0.000 0.285 92 I C -0.952 175.040 176.117 -0.207 0.000 1.039 92 I CA -1.532 59.612 61.300 -0.260 0.000 1.074 92 I CB 3.014 40.601 38.000 -0.689 0.000 1.228 92 I HN -0.339 7.929 8.210 0.096 0.000 0.436 93 D N 5.652 125.964 120.400 -0.147 0.000 2.345 93 D HA 0.036 4.724 4.640 0.080 0.000 0.247 93 D C 0.492 176.763 176.300 -0.048 0.000 1.108 93 D CA -0.616 53.370 54.000 -0.024 0.000 0.894 93 D CB 0.960 41.755 40.800 -0.008 0.000 1.203 93 D HN 0.017 8.295 8.370 -0.154 0.000 0.430 94 L N -0.691 120.604 121.223 0.121 0.000 2.131 94 L HA -0.247 4.244 4.340 0.251 0.000 0.210 94 L C 0.244 177.134 176.870 0.032 0.000 1.092 94 L CA 1.692 56.623 54.840 0.151 0.000 0.759 94 L CB 0.276 42.439 42.059 0.173 0.000 0.903 94 L HN 0.328 8.656 8.230 0.163 0.000 0.435 95 G N -7.035 101.774 108.800 0.014 0.000 3.876 95 G HA2 0.004 3.940 3.960 -0.040 0.000 0.249 95 G HA3 0.004 3.978 3.960 0.000 -0.014 0.249 95 G C -1.632 173.270 174.900 0.003 0.000 3.894 95 G CA -0.484 44.611 45.100 -0.009 0.000 0.527 95 G HN -0.484 7.752 8.290 0.032 0.074 0.244 96 T N 1.189 115.739 114.554 -0.007 0.000 2.871 96 T HA -0.087 4.279 4.350 0.026 0.000 0.296 96 T C 0.540 175.238 174.700 -0.004 0.000 0.998 96 T CA 0.172 62.275 62.100 0.004 0.000 1.162 96 T CB 0.186 69.051 68.868 -0.005 0.000 0.947 96 T HN -0.254 8.319 8.240 -0.027 -0.349 0.536 97 G N 5.578 114.380 108.800 0.003 0.000 2.656 97 G HA2 0.025 3.979 3.960 -0.011 0.000 0.211 97 G HA3 0.025 3.983 3.960 -0.004 0.000 0.211 97 G C -0.696 174.195 174.900 -0.015 0.000 1.137 97 G CA 0.464 45.560 45.100 -0.007 0.000 0.802 97 G HN 0.520 8.819 8.290 0.016 0.000 0.527 98 N N -1.991 116.700 118.700 -0.015 0.000 2.575 98 N HA 0.123 4.850 4.740 -0.022 0.000 0.258 98 N C -1.266 174.235 175.510 -0.015 0.000 1.019 98 N CA 0.209 53.246 53.050 -0.022 0.000 0.909 98 N CB 1.881 40.347 38.487 -0.035 0.000 1.728 98 N HN 0.282 8.658 8.380 -0.006 0.000 0.604 99 N N -1.437 117.260 118.700 -0.005 0.000 3.465 99 N HA -0.026 4.717 4.740 0.005 0.000 0.244 99 N C -1.788 173.741 175.510 0.033 0.000 1.454 99 N CA -0.443 52.611 53.050 0.007 0.000 0.865 99 N CB 1.108 39.595 38.487 -0.000 0.000 1.439 99 N HN -0.282 8.095 8.380 -0.004 0.000 0.480 100 N N -1.362 117.365 118.700 0.045 0.000 4.393 100 N HA -0.322 4.462 4.740 0.073 0.000 0.333 100 N C -0.747 174.820 175.510 0.095 0.000 1.900 100 N CA 0.558 53.657 53.050 0.082 0.000 3.025 100 N CB 0.916 39.476 38.487 0.122 0.000 0.337 100 N HN 0.224 8.623 8.380 0.032 0.000 0.842 101 K N -0.722 119.739 120.400 0.101 0.000 2.218 101 K HA -0.167 4.199 4.320 0.076 0.000 0.250 101 K C 0.483 177.161 176.600 0.131 0.000 1.024 101 K CA 0.305 56.652 56.287 0.099 0.000 0.842 101 K CB 0.357 32.913 32.500 0.094 0.000 1.041 101 K HN -0.042 8.266 8.250 0.098 0.000 0.522 102 I N 0.661 121.303 120.570 0.120 0.000 2.213 102 I HA 0.062 4.327 4.170 0.158 0.000 0.295 102 I C -0.335 175.853 176.117 0.117 0.000 1.172 102 I CA -2.062 59.317 61.300 0.133 0.000 1.443 102 I CB -3.297 34.772 38.000 0.115 0.000 1.491 102 I HN 0.382 8.659 8.210 0.111 0.000 0.652 103 N N 4.997 123.784 118.700 0.145 0.000 2.432 103 N HA 0.069 4.839 4.740 -0.045 -0.057 0.174 103 N C -0.696 174.763 175.510 -0.085 0.000 1.037 103 N CA 1.968 55.009 53.050 -0.015 0.000 0.892 103 N CB 1.080 39.495 38.487 -0.120 0.000 1.049 103 N HN -0.209 8.286 8.380 0.248 0.034 0.442 104 W N -2.752 118.568 121.300 0.033 0.000 2.942 104 W HA -0.002 4.678 4.660 0.035 0.000 0.263 104 W C -0.543 175.995 176.519 0.032 0.000 1.296 104 W CA 1.044 58.408 57.345 0.032 0.000 1.504 104 W CB 1.325 30.803 29.460 0.030 0.000 1.096 104 W HN -0.410 8.068 8.180 0.496 0.000 0.639 105 A N -1.596 121.358 122.820 0.222 0.000 2.348 105 A HA -0.338 4.054 4.320 0.120 0.000 0.653 105 A C -1.534 176.133 177.584 0.138 0.000 0.215 105 A CA 0.557 52.680 52.037 0.143 0.000 0.165 105 A CB -0.986 18.076 19.000 0.102 0.000 3.786 105 A HN -0.166 8.083 8.150 0.228 0.037 0.522 106 M N 5.522 125.183 119.600 0.103 0.000 2.528 106 M HA 0.039 4.561 4.480 0.069 0.000 0.173 106 M C -2.428 173.903 176.300 0.050 0.000 0.930 106 M CA 0.797 56.142 55.300 0.075 0.000 0.802 106 M CB 0.954 33.598 32.600 0.073 0.000 2.774 106 M HN 0.436 8.784 8.290 0.096 0.000 0.391 107 E N -1.202 119.022 120.200 0.040 0.000 1.374 107 E HA 0.142 4.638 4.350 0.016 -0.136 0.215 107 E C -1.095 175.517 176.600 0.020 0.000 1.048 107 E CA -0.094 56.320 56.400 0.024 0.000 1.129 107 E CB 0.508 30.221 29.700 0.022 0.000 4.608 107 E HN -0.146 8.240 8.360 0.044 0.000 0.729 108 D N -0.164 120.254 120.400 0.029 0.000 3.605 108 D HA -0.451 4.212 4.640 0.037 0.000 0.258 108 D C -0.437 175.874 176.300 0.019 0.000 1.916 108 D CA 1.879 55.896 54.000 0.028 0.000 1.155 108 D CB -0.583 40.232 40.800 0.024 0.000 0.854 108 D HN -0.068 8.325 8.370 0.038 0.000 1.047 109 K N -2.380 118.030 120.400 0.017 0.000 2.551 109 K HA -0.238 4.085 4.320 0.005 0.000 0.192 109 K C 0.731 177.327 176.600 -0.007 0.000 1.027 109 K CA 2.002 58.293 56.287 0.008 0.000 1.059 109 K CB -0.480 32.029 32.500 0.015 0.000 0.831 109 K HN 0.224 8.487 8.250 0.021 0.000 0.508 110 Q N 0.388 120.184 119.800 -0.006 0.000 2.080 110 Q HA -0.047 4.282 4.340 -0.018 0.000 0.195 110 Q C 1.800 177.784 176.000 -0.026 0.000 0.989 110 Q CA 2.859 58.653 55.803 -0.015 0.000 0.838 110 Q CB 0.324 29.056 28.738 -0.009 0.000 0.915 110 Q HN -0.580 7.598 8.270 0.001 0.094 0.482 111 E N -0.215 119.973 120.200 -0.021 0.000 2.209 111 E HA -0.312 4.016 4.350 -0.036 0.000 0.196 111 E C 2.553 179.126 176.600 -0.044 0.000 0.993 111 E CA 2.960 59.342 56.400 -0.030 0.000 0.819 111 E CB -0.415 29.274 29.700 -0.017 0.000 0.745 111 E HN -0.582 7.771 8.360 -0.011 0.000 0.477 112 M N -0.671 118.908 119.600 -0.035 0.000 2.064 112 M HA -0.206 4.502 4.480 -0.046 -0.256 0.260 112 M C 2.225 178.468 176.300 -0.095 0.000 1.073 112 M CA 4.038 59.309 55.300 -0.048 0.000 1.124 112 M CB 0.309 32.897 32.600 -0.019 0.000 1.326 112 M HN -0.762 7.484 8.290 -0.021 0.032 0.410 113 V N -0.002 119.861 119.914 -0.084 0.000 2.370 113 V HA -0.613 3.423 4.120 -0.139 0.000 0.252 113 V C 2.177 178.195 176.094 -0.126 0.000 1.068 113 V CA 4.412 66.648 62.300 -0.107 0.000 1.061 113 V CB -0.384 31.397 31.823 -0.069 0.000 0.656 113 V HN -0.540 7.617 8.190 -0.056 0.000 0.455 114 D N -0.778 119.562 120.400 -0.100 0.000 2.084 114 D HA -0.261 4.322 4.640 -0.094 0.000 0.194 114 D C 2.245 178.466 176.300 -0.131 0.000 0.990 114 D CA 3.204 57.144 54.000 -0.100 0.000 0.826 114 D CB 0.165 40.920 40.800 -0.075 0.000 0.971 114 D HN -0.742 7.564 8.370 -0.081 0.016 0.453 115 I N 0.436 120.919 120.570 -0.145 0.000 2.202 115 I HA -0.403 3.665 4.170 -0.171 0.000 0.242 115 I C 1.720 177.682 176.117 -0.258 0.000 1.091 115 I CA 2.129 63.316 61.300 -0.188 0.000 1.368 115 I CB 0.138 38.023 38.000 -0.191 0.000 1.058 115 I HN -0.571 7.565 8.210 -0.123 0.000 0.410 116 I N -0.748 119.634 120.570 -0.313 0.000 2.335 116 I HA -0.616 3.189 4.170 -0.608 0.000 0.251 116 I C 1.747 177.569 176.117 -0.491 0.000 1.129 116 I CA 4.862 65.814 61.300 -0.580 0.000 1.402 116 I CB -0.409 37.150 38.000 -0.734 0.000 1.069 116 I HN 0.663 8.613 8.210 -0.250 0.110 0.424 117 E N -0.612 119.414 120.200 -0.289 0.000 2.106 117 E HA -0.284 3.952 4.350 -0.189 0.000 0.192 117 E C 2.187 178.703 176.600 -0.141 0.000 0.984 117 E CA 3.914 60.201 56.400 -0.189 0.000 0.806 117 E CB -0.208 29.407 29.700 -0.142 0.000 0.750 117 E HN -0.223 7.878 8.360 -0.252 0.107 0.458 118 T N 0.867 115.335 114.554 -0.143 0.000 3.014 118 T HA -0.195 4.097 4.350 -0.096 0.000 0.263 118 T C 1.445 176.079 174.700 -0.110 0.000 1.078 118 T CA 3.711 65.742 62.100 -0.114 0.000 1.135 118 T CB -0.160 68.641 68.868 -0.112 0.000 0.895 118 T HN -0.789 7.259 8.240 -0.166 0.092 0.480 119 V N 1.724 121.564 119.914 -0.124 0.000 2.331 119 V HA -0.275 3.780 4.120 -0.108 0.000 0.242 119 V C 2.151 178.287 176.094 0.069 0.000 1.034 119 V CA 3.657 65.916 62.300 -0.069 0.000 1.027 119 V CB -0.857 30.893 31.823 -0.120 0.000 0.667 119 V HN 0.229 8.224 8.190 -0.174 0.090 0.457 120 Y N -2.199 118.031 120.300 -0.117 0.000 2.224 120 Y HA -0.248 4.237 4.550 -0.110 0.000 0.289 120 Y C 1.489 177.276 175.900 -0.187 0.000 1.146 120 Y CA 1.857 59.880 58.100 -0.128 0.000 1.182 120 Y CB -0.811 37.583 38.460 -0.110 0.000 0.983 120 Y HN 0.324 8.554 8.280 0.115 0.118 0.524 121 R N -2.346 118.145 120.500 -0.016 0.000 2.140 121 R HA -0.081 4.203 4.340 -0.094 0.000 0.213 121 R C 2.518 178.768 176.300 -0.083 0.000 1.059 121 R CA 1.493 57.545 56.100 -0.079 0.000 1.000 121 R CB 0.316 30.561 30.300 -0.092 0.000 0.910 121 R HN -0.735 7.517 8.270 -0.009 0.012 0.455 122 G N -2.031 106.714 108.800 -0.091 0.000 2.394 122 G HA2 -0.102 3.820 3.960 -0.063 0.000 0.215 122 G HA3 -0.102 3.950 3.960 -0.086 -0.144 0.215 122 G C 0.446 175.258 174.900 -0.147 0.000 1.165 122 G CA 0.844 45.889 45.100 -0.092 0.000 0.784 122 G HN -0.444 7.614 8.290 -0.082 0.183 0.535 123 A N 1.498 124.136 122.820 -0.303 0.000 3.117 123 A HA 0.257 4.274 4.320 -0.505 0.000 0.255 123 A C -0.688 176.244 177.584 -1.087 0.000 1.583 123 A CA -0.984 50.571 52.037 -0.802 0.000 1.234 123 A CB -1.551 16.855 19.000 -0.990 0.000 1.076 123 A HN 0.105 7.986 8.150 -0.238 0.126 0.653 124 R N -1.206 119.110 120.500 -0.307 0.000 2.123 124 R HA -0.062 4.240 4.340 -0.064 0.000 0.209 124 R C 0.539 177.014 176.300 0.290 0.000 1.078 124 R CA 0.334 56.422 56.100 -0.022 0.000 1.028 124 R CB 1.168 31.480 30.300 0.020 0.000 0.939 124 R HN -0.645 7.438 8.270 -0.162 0.090 0.463 125 K N 1.073 121.639 120.400 0.278 0.000 5.420 125 K HA -0.241 4.202 4.320 0.205 0.000 0.407 125 K C -1.461 175.238 176.600 0.165 0.000 1.074 125 K CA 0.515 56.966 56.287 0.274 0.000 1.247 125 K CB -1.445 31.280 32.500 0.375 0.000 1.725 125 K HN 0.077 8.428 8.250 0.167 0.000 0.408 126 G N 1.235 110.100 108.800 0.109 0.000 2.947 126 G HA2 0.215 4.218 3.960 0.071 0.000 0.115 126 G HA3 0.215 4.226 3.960 0.084 0.000 0.115 126 G C -1.259 173.675 174.900 0.057 0.000 1.214 126 G CA 0.301 45.449 45.100 0.079 0.000 1.324 126 G HN -0.062 8.287 8.290 0.099 0.000 0.645 127 R N -0.701 119.829 120.500 0.050 0.000 2.470 127 R HA 0.130 4.490 4.340 0.034 0.000 0.312 127 R C 0.035 176.356 176.300 0.035 0.000 0.760 127 R CA 0.217 56.339 56.100 0.037 0.000 0.970 127 R CB 1.513 31.832 30.300 0.031 0.000 1.480 127 R HN 0.545 8.848 8.270 0.056 0.000 0.586 128 G N 0.000 108.825 108.800 0.042 0.000 5.446 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.992 3.960 0.053 0.000 0.244 128 G CA 0.000 45.125 45.100 0.041 0.000 0.502 128 G HN 0.000 8.319 8.290 0.049 0.000 0.925