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 2dlz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSRE IDYTAYPWFA GNMERQQTDN LLKSHASGTY LIRERPAEAE DATA SEQUENCE RFAISIKFND EVKHIKVVEK DNWIHITEAK KFDSLLELVE YYQCHSLKES DATA SEQUENCE FKQLDTTLKY PYSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 1 G C 0.000 174.885 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 2 S N 3.938 119.616 115.700 -0.036 0.000 2.546 2 S HA -0.019 4.425 4.470 -0.043 0.000 0.290 2 S C -0.168 174.410 174.600 -0.037 0.000 1.262 2 S CA 0.227 58.399 58.200 -0.047 0.000 1.083 2 S CB 0.633 63.786 63.200 -0.079 0.000 0.859 2 S HN -0.100 8.187 8.310 -0.039 0.000 0.495 3 S N 4.542 120.225 115.700 -0.028 0.000 2.462 3 S HA 0.119 4.579 4.470 -0.018 0.000 0.294 3 S C 0.680 175.270 174.600 -0.017 0.000 1.144 3 S CA -0.192 57.997 58.200 -0.018 0.000 1.088 3 S CB 0.253 63.446 63.200 -0.011 0.000 1.009 3 S HN -0.048 8.246 8.310 -0.027 0.000 0.484 4 G N 4.861 113.653 108.800 -0.013 0.000 2.493 4 G HA2 -0.284 3.676 3.960 0.000 0.000 0.206 4 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.206 4 G C -0.859 174.036 174.900 -0.008 0.000 1.109 4 G CA -0.258 44.839 45.100 -0.005 0.000 0.689 4 G HN 0.534 8.817 8.290 -0.012 0.000 0.516 5 S N 1.578 117.262 115.700 -0.027 0.000 2.537 5 S HA 0.109 4.572 4.470 -0.013 0.000 0.275 5 S C -0.466 174.116 174.600 -0.031 0.000 1.272 5 S CA -0.283 57.895 58.200 -0.036 0.000 1.050 5 S CB 0.595 63.738 63.200 -0.095 0.000 0.961 5 S HN -0.180 8.044 8.310 -0.039 0.063 0.496 6 S N 4.749 120.440 115.700 -0.014 0.000 2.638 6 S HA 0.163 4.624 4.470 -0.015 0.000 0.302 6 S C -0.313 174.286 174.600 -0.001 0.000 1.096 6 S CA -0.460 57.735 58.200 -0.008 0.000 0.953 6 S CB 1.225 64.425 63.200 0.001 0.000 1.107 6 S HN 0.041 8.349 8.310 -0.003 0.000 0.503 7 G N 1.728 110.528 108.800 0.001 0.000 2.760 7 G HA2 0.373 4.344 3.960 0.017 0.000 0.285 7 G HA3 0.373 4.432 3.960 0.008 -0.094 0.285 7 G C -0.696 174.209 174.900 0.008 0.000 1.496 7 G CA 0.276 45.381 45.100 0.009 0.000 1.026 7 G HN 0.225 8.514 8.290 -0.002 0.000 0.536 8 S N 3.079 118.787 115.700 0.012 0.000 2.348 8 S HA -0.206 4.267 4.470 0.004 0.000 0.219 8 S C 0.276 174.878 174.600 0.003 0.000 1.033 8 S CA 1.080 59.284 58.200 0.008 0.000 0.974 8 S CB 0.340 63.547 63.200 0.011 0.000 0.868 8 S HN 0.201 8.522 8.310 0.019 0.000 0.459 9 R N 1.804 122.308 120.500 0.006 0.000 2.515 9 R HA 0.135 4.468 4.340 -0.012 0.000 0.291 9 R C -1.294 175.004 176.300 -0.002 0.000 1.046 9 R CA -0.147 55.951 56.100 -0.004 0.000 0.914 9 R CB 1.573 31.870 30.300 -0.006 0.000 1.191 9 R HN -0.210 8.069 8.270 0.015 0.000 0.435 10 E N 2.476 122.663 120.200 -0.022 0.000 2.242 10 E HA 0.195 4.548 4.350 0.005 0.000 0.275 10 E C -0.133 176.406 176.600 -0.102 0.000 1.002 10 E CA -0.737 55.642 56.400 -0.035 0.000 0.841 10 E CB 1.145 30.825 29.700 -0.034 0.000 1.109 10 E HN 0.074 8.416 8.360 -0.031 0.000 0.394 11 I N 2.783 123.286 120.570 -0.112 0.000 2.710 11 I HA -0.209 3.920 4.170 -0.069 0.000 0.286 11 I C -0.113 175.741 176.117 -0.439 0.000 1.181 11 I CA -0.027 61.183 61.300 -0.150 0.000 1.430 11 I CB 0.758 38.793 38.000 0.059 0.000 1.367 11 I HN 0.039 8.228 8.210 -0.036 0.000 0.577 12 D N 7.422 127.660 120.400 -0.269 0.000 2.393 12 D HA 0.069 4.480 4.640 -0.382 0.000 0.232 12 D C 0.050 176.242 176.300 -0.180 0.000 1.192 12 D CA -0.620 53.197 54.000 -0.304 0.000 0.882 12 D CB -0.084 40.574 40.800 -0.236 0.000 1.038 12 D HN 0.183 8.460 8.370 -0.156 0.000 0.499 13 Y N 4.392 124.737 120.300 0.075 0.000 2.457 13 Y HA -0.136 4.670 4.550 0.427 0.000 0.292 13 Y C 1.529 177.297 175.900 -0.219 0.000 1.125 13 Y CA 0.400 58.609 58.100 0.182 0.000 1.254 13 Y CB -0.517 38.144 38.460 0.335 0.000 1.012 13 Y HN 0.016 7.969 8.280 -0.544 0.000 0.555 14 T N -3.705 110.534 114.554 -0.525 0.000 3.215 14 T HA -0.135 2.378 4.350 -3.062 0.000 0.254 14 T C 0.086 174.342 174.700 -0.739 0.000 1.149 14 T CA -0.092 61.156 62.100 -1.421 0.000 1.042 14 T CB -0.917 67.240 68.868 -1.186 0.000 0.966 14 T HN -0.532 7.609 8.240 -0.337 -0.103 0.534 15 A N 0.261 122.783 122.820 -0.496 0.000 2.115 15 A HA 0.100 4.202 4.320 -0.363 0.000 0.211 15 A C -0.407 176.867 177.584 -0.518 0.000 1.169 15 A CA 0.352 52.114 52.037 -0.458 0.000 0.787 15 A CB 0.984 19.699 19.000 -0.474 0.000 0.858 15 A HN -0.704 7.092 8.150 -0.409 0.109 0.474 16 Y N -1.097 118.895 120.300 -0.513 0.000 2.301 16 Y HA 0.122 4.385 4.550 -0.478 0.000 0.328 16 Y C -0.889 174.641 175.900 -0.618 0.000 1.242 16 Y CA -2.398 55.231 58.100 -0.784 0.000 1.323 16 Y CB -0.320 37.005 38.460 -1.891 0.000 1.266 16 Y HN -0.728 7.278 8.280 -0.456 0.000 0.527 17 P HA -0.110 4.333 4.420 0.038 0.000 0.221 17 P C -0.389 176.984 177.300 0.120 0.000 1.150 17 P CA 1.475 64.556 63.100 -0.032 0.000 0.800 17 P CB 0.429 32.144 31.700 0.024 0.000 0.787 18 W N -7.651 113.802 121.300 0.255 0.000 3.377 18 W HA 0.001 4.731 4.660 0.118 0.000 0.277 18 W C -1.758 174.864 176.519 0.171 0.000 1.311 18 W CA -2.480 54.926 57.345 0.102 0.000 1.703 18 W CB -1.489 27.858 29.460 -0.189 0.000 1.095 18 W HN -0.464 7.251 8.180 -0.730 0.027 0.715 19 F N 1.603 121.586 119.950 0.055 0.000 2.404 19 F HA 0.207 4.872 4.527 0.230 0.000 0.345 19 F C -2.084 173.631 175.800 -0.143 0.000 1.110 19 F CA -0.975 57.045 58.000 0.033 0.000 1.130 19 F CB 2.495 41.443 39.000 -0.087 0.000 1.129 19 F HN -0.743 7.535 8.300 0.169 0.124 0.500 20 A N 7.612 129.768 122.820 -1.105 0.000 1.999 20 A HA 0.174 3.768 4.320 -1.210 0.000 0.200 20 A C -0.493 176.388 177.584 -1.171 0.000 1.363 20 A CA -0.164 51.188 52.037 -1.142 0.000 0.844 20 A CB 1.961 20.475 19.000 -0.809 0.000 0.954 20 A HN 0.144 7.807 8.150 -0.813 0.000 0.481 21 G N -0.099 107.998 108.800 -1.171 0.000 2.488 21 G HA2 -0.328 3.472 3.960 -0.267 0.000 0.237 21 G HA3 -0.328 3.340 3.960 -0.487 0.000 0.237 21 G C -1.359 173.420 174.900 -0.201 0.000 1.209 21 G CA 0.095 44.855 45.100 -0.567 0.000 0.929 21 G HN -0.472 7.228 8.290 -0.984 0.000 0.578 22 N N 2.665 121.316 118.700 -0.082 0.000 3.052 22 N HA 0.005 4.721 4.740 -0.040 0.000 0.302 22 N C 0.140 175.620 175.510 -0.050 0.000 1.332 22 N CA -1.179 51.846 53.050 -0.042 0.000 1.129 22 N CB -1.157 37.328 38.487 -0.004 0.000 1.436 22 N HN 0.168 8.528 8.380 -0.034 0.000 0.536 23 M N -0.884 118.662 119.600 -0.089 0.000 1.868 23 M HA -0.000 4.452 4.480 -0.047 0.000 0.227 23 M C -0.264 176.020 176.300 -0.027 0.000 1.334 23 M CA 0.986 56.247 55.300 -0.064 0.000 0.974 23 M CB 1.245 33.783 32.600 -0.102 0.000 1.303 23 M HN -0.836 7.292 8.290 -0.138 0.079 0.446 24 E N 0.088 120.282 120.200 -0.010 0.000 2.130 24 E HA 0.184 4.530 4.350 -0.008 0.000 0.284 24 E C 0.378 176.982 176.600 0.007 0.000 1.018 24 E CA -0.563 55.835 56.400 -0.002 0.000 0.817 24 E CB 1.027 30.729 29.700 0.004 0.000 1.078 24 E HN -0.040 8.484 8.360 -0.006 -0.168 0.396 25 R N 7.893 128.389 120.500 -0.005 0.000 2.168 25 R HA -0.529 3.822 4.340 0.018 0.000 0.242 25 R C 2.224 178.530 176.300 0.010 0.000 1.123 25 R CA 4.667 60.758 56.100 -0.014 0.000 0.928 25 R CB -0.083 30.170 30.300 -0.078 0.000 0.873 25 R HN 0.708 8.968 8.270 -0.016 0.000 0.434 26 Q N -2.412 117.386 119.800 -0.004 0.000 2.133 26 Q HA -0.363 3.981 4.340 0.006 0.000 0.208 26 Q C 2.279 178.296 176.000 0.028 0.000 0.991 26 Q CA 3.501 59.309 55.803 0.008 0.000 0.867 26 Q CB -0.914 27.824 28.738 0.000 0.000 0.911 26 Q HN 0.310 8.570 8.270 -0.016 0.000 0.417 27 Q N -2.431 117.386 119.800 0.029 0.000 2.170 27 Q HA -0.294 4.065 4.340 0.031 0.000 0.203 27 Q C 2.276 178.313 176.000 0.062 0.000 0.976 27 Q CA 3.194 59.020 55.803 0.038 0.000 0.858 27 Q CB -0.305 28.453 28.738 0.034 0.000 0.907 27 Q HN -0.395 7.789 8.270 0.020 0.098 0.433 28 T N 2.168 116.770 114.554 0.080 0.000 2.674 28 T HA -0.374 4.039 4.350 0.105 0.000 0.265 28 T C 1.478 176.254 174.700 0.127 0.000 1.039 28 T CA 5.334 67.504 62.100 0.116 0.000 1.150 28 T CB -0.287 68.691 68.868 0.184 0.000 0.864 28 T HN -0.087 8.058 8.240 0.070 0.136 0.427 29 D N -1.223 119.260 120.400 0.138 0.000 2.348 29 D HA -0.112 4.608 4.640 0.134 0.000 0.216 29 D C 1.494 177.834 176.300 0.067 0.000 0.970 29 D CA 2.066 56.138 54.000 0.119 0.000 0.889 29 D CB -0.173 40.696 40.800 0.114 0.000 0.912 29 D HN -0.422 8.028 8.370 0.133 0.000 0.524 30 N N -1.141 117.590 118.700 0.052 0.000 2.387 30 N HA -0.002 4.748 4.740 0.017 0.000 0.176 30 N C 2.043 177.555 175.510 0.004 0.000 1.022 30 N CA 2.142 55.205 53.050 0.023 0.000 0.883 30 N CB 0.454 38.951 38.487 0.017 0.000 1.019 30 N HN -0.453 7.776 8.380 0.061 0.188 0.435 31 L N -1.178 120.057 121.223 0.020 0.000 2.202 31 L HA 0.107 4.385 4.340 -0.103 0.000 0.205 31 L C 1.287 178.146 176.870 -0.019 0.000 1.083 31 L CA 3.189 58.012 54.840 -0.029 0.000 0.790 31 L CB -0.284 41.806 42.059 0.050 0.000 0.942 31 L HN 0.040 8.301 8.230 0.052 0.000 0.452 32 L N -1.438 119.856 121.223 0.118 0.000 1.988 32 L HA -0.329 4.236 4.340 0.374 0.000 0.207 32 L C 2.187 179.132 176.870 0.125 0.000 1.071 32 L CA 2.850 57.807 54.840 0.195 0.000 0.744 32 L CB -0.398 41.747 42.059 0.144 0.000 0.893 32 L HN 0.340 8.530 8.230 0.111 0.106 0.433 33 K N -3.345 117.098 120.400 0.071 0.000 2.107 33 K HA -0.374 3.978 4.320 0.054 0.000 0.211 33 K C 1.285 177.901 176.600 0.027 0.000 1.049 33 K CA 2.463 58.778 56.287 0.046 0.000 0.927 33 K CB -0.700 31.818 32.500 0.030 0.000 0.714 33 K HN -0.427 7.865 8.250 0.070 0.000 0.452 34 S N -1.862 113.830 115.700 -0.014 0.000 2.387 34 S HA -0.186 4.266 4.470 -0.030 0.000 0.226 34 S C 0.551 175.134 174.600 -0.029 0.000 1.026 34 S CA 1.847 60.014 58.200 -0.054 0.000 0.972 34 S CB 0.337 63.463 63.200 -0.123 0.000 0.814 34 S HN -0.231 8.053 8.310 -0.027 0.010 0.477 35 H N 0.519 119.599 119.070 0.017 0.000 2.572 35 H HA -0.241 4.311 4.556 -0.005 0.000 0.390 35 H C -0.574 174.765 175.328 0.018 0.000 1.911 35 H CA 1.101 57.158 56.048 0.015 0.000 1.451 35 H CB 0.517 30.305 29.762 0.042 0.000 1.568 35 H HN -0.824 7.345 8.280 -0.028 0.095 0.566 36 A N -1.395 121.544 122.820 0.197 0.000 2.250 36 A HA 0.037 4.405 4.320 0.081 0.000 0.283 36 A C 0.392 178.058 177.584 0.137 0.000 1.206 36 A CA -0.324 51.782 52.037 0.115 0.000 0.840 36 A CB 1.370 20.410 19.000 0.068 0.000 1.220 36 A HN -0.046 8.235 8.150 0.218 0.000 0.505 37 S N -1.222 114.547 115.700 0.115 0.000 2.871 37 S HA -0.057 4.581 4.470 0.095 -0.111 0.254 37 S C 0.038 174.757 174.600 0.198 0.000 1.088 37 S CA 1.289 59.554 58.200 0.108 0.000 1.166 37 S CB -0.585 62.623 63.200 0.013 0.000 0.826 37 S HN 0.183 8.552 8.310 0.097 0.000 0.471 38 G N -1.070 107.878 108.800 0.245 0.000 4.517 38 G HA2 0.116 4.207 3.960 0.218 0.000 0.258 38 G HA3 0.116 4.255 3.960 0.298 0.000 0.258 38 G C -1.754 173.334 174.900 0.314 0.000 1.038 38 G CA 0.370 45.632 45.100 0.271 0.000 0.810 38 G HN -0.909 7.396 8.290 0.236 0.126 0.383 39 T N 6.096 120.801 114.554 0.251 0.000 2.729 39 T HA 0.714 5.421 4.350 0.202 -0.236 0.296 39 T C -1.344 173.466 174.700 0.183 0.000 0.928 39 T CA 1.463 63.658 62.100 0.159 0.000 1.045 39 T CB 0.219 69.056 68.868 -0.052 0.000 0.902 39 T HN -0.757 7.614 8.240 0.219 0.000 0.500 40 Y N 5.578 125.908 120.300 0.051 0.000 2.587 40 Y HA 0.796 5.479 4.550 0.006 -0.130 0.337 40 Y C -2.867 173.088 175.900 0.091 0.000 1.065 40 Y CA -3.120 54.995 58.100 0.025 0.000 1.126 40 Y CB 2.985 41.419 38.460 -0.043 0.000 1.279 40 Y HN 1.015 9.417 8.280 0.204 0.000 0.489 41 L N -5.595 115.647 121.223 0.033 0.000 2.710 41 L HA 0.616 5.079 4.340 -0.026 -0.139 0.260 41 L C -2.360 174.546 176.870 0.061 0.000 0.993 41 L CA -0.378 54.460 54.840 -0.002 0.000 0.877 41 L CB 4.229 46.263 42.059 -0.041 0.000 1.461 41 L HN 0.247 8.561 8.230 0.139 0.000 0.413 42 I N 1.132 121.769 120.570 0.110 0.000 2.410 42 I HA 0.520 4.870 4.170 0.081 -0.131 0.286 42 I C -1.516 174.631 176.117 0.051 0.000 1.009 42 I CA -1.095 60.281 61.300 0.127 0.000 1.111 42 I CB 2.461 40.610 38.000 0.247 0.000 1.262 42 I HN 0.029 8.331 8.210 0.154 0.000 0.443 43 R N 5.929 126.460 120.500 0.051 0.000 2.873 43 R HA 0.657 5.028 4.340 -0.099 -0.090 0.264 43 R C -1.944 174.437 176.300 0.135 0.000 1.026 43 R CA -2.814 53.293 56.100 0.012 0.000 1.002 43 R CB 3.197 33.489 30.300 -0.013 0.000 1.174 43 R HN 0.240 8.460 8.270 0.074 0.094 0.488 44 E N -0.647 119.601 120.200 0.080 0.000 2.212 44 E HA 0.162 4.566 4.350 0.090 0.000 0.270 44 E C -1.606 174.993 176.600 -0.001 0.000 0.956 44 E CA -1.779 54.648 56.400 0.045 0.000 0.825 44 E CB 2.792 32.486 29.700 -0.011 0.000 1.167 44 E HN 0.088 8.342 8.360 0.011 0.112 0.400 45 R N 1.695 122.174 120.500 -0.035 0.000 2.686 45 R HA 0.395 4.726 4.340 -0.015 0.000 0.286 45 R C -2.157 174.114 176.300 -0.048 0.000 0.969 45 R CA -3.390 52.696 56.100 -0.024 0.000 0.898 45 R CB 1.253 31.554 30.300 0.001 0.000 1.183 45 R HN 0.185 8.406 8.270 -0.081 0.000 0.456 46 P HA -0.031 4.364 4.420 -0.041 0.000 0.259 46 P C -1.645 175.637 177.300 -0.030 0.000 1.635 46 P CA 0.092 63.172 63.100 -0.033 0.000 1.199 46 P CB -1.673 30.014 31.700 -0.022 0.000 1.850 47 A N 4.217 127.013 122.820 -0.040 0.000 2.594 47 A HA 0.043 4.350 4.320 -0.022 0.000 0.296 47 A C -0.749 176.813 177.584 -0.037 0.000 1.061 47 A CA -0.446 51.574 52.037 -0.029 0.000 0.689 47 A CB 2.057 21.047 19.000 -0.018 0.000 1.280 47 A HN -0.509 7.585 8.150 -0.059 0.020 0.406 48 E N 1.884 122.070 120.200 -0.024 0.000 2.015 48 E HA -0.200 4.132 4.350 -0.030 0.000 0.191 48 E C 0.666 177.255 176.600 -0.018 0.000 0.991 48 E CA 2.296 58.682 56.400 -0.023 0.000 0.802 48 E CB -0.209 29.483 29.700 -0.014 0.000 0.759 48 E HN 0.513 8.863 8.360 -0.017 0.000 0.447 49 A N -1.373 121.442 122.820 -0.008 0.000 1.832 49 A HA -0.136 4.185 4.320 0.001 0.000 0.214 49 A C -0.026 177.561 177.584 0.004 0.000 1.200 49 A CA 1.763 53.800 52.037 0.001 0.000 0.610 49 A CB -0.019 18.986 19.000 0.008 0.000 0.842 49 A HN -0.359 7.787 8.150 -0.006 0.000 0.444 50 E N -0.656 119.547 120.200 0.005 0.000 1.963 50 E HA 0.111 4.625 4.350 0.037 -0.142 0.274 50 E C -0.670 175.918 176.600 -0.020 0.000 1.061 50 E CA -0.130 56.280 56.400 0.017 0.000 0.847 50 E CB -0.404 29.314 29.700 0.030 0.000 1.083 50 E HN -0.007 8.355 8.360 0.003 0.000 0.402 51 R N 3.680 124.141 120.500 -0.065 0.000 2.700 51 R HA 0.172 4.620 4.340 -0.181 -0.217 0.377 51 R C -1.554 174.435 176.300 -0.519 0.000 1.130 51 R CA -0.866 55.079 56.100 -0.259 0.000 1.055 51 R CB 1.046 31.145 30.300 -0.334 0.000 1.387 51 R HN 0.029 8.296 8.270 -0.005 0.000 0.580 52 F N -2.841 117.141 119.950 0.052 0.000 2.703 52 F HA 0.181 4.843 4.527 0.067 -0.095 0.308 52 F C -2.596 173.229 175.800 0.042 0.000 1.126 52 F CA -0.541 57.490 58.000 0.051 0.000 0.959 52 F CB 4.820 43.839 39.000 0.032 0.000 1.297 52 F HN -0.689 7.591 8.300 0.083 0.070 0.441 53 A N -0.939 122.052 122.820 0.285 0.000 2.609 53 A HA 0.675 5.165 4.320 0.153 -0.078 0.291 53 A C -2.433 175.221 177.584 0.117 0.000 1.096 53 A CA -1.220 50.917 52.037 0.166 0.000 0.684 53 A CB 4.083 23.167 19.000 0.139 0.000 1.282 53 A HN 1.012 9.379 8.150 0.362 0.000 0.412 54 I N -1.286 119.325 120.570 0.067 0.000 2.534 54 I HA 0.346 4.681 4.170 0.031 -0.146 0.288 54 I C -1.525 174.557 176.117 -0.058 0.000 1.077 54 I CA -0.286 61.026 61.300 0.019 0.000 1.051 54 I CB 4.348 42.358 38.000 0.017 0.000 1.234 54 I HN 0.261 8.407 8.210 0.071 0.106 0.425 55 S N 6.640 122.279 115.700 -0.102 0.000 2.552 55 S HA 0.962 5.460 4.470 -0.325 -0.223 0.314 55 S C -1.451 173.084 174.600 -0.109 0.000 1.099 55 S CA -1.883 56.162 58.200 -0.259 0.000 1.070 55 S CB 1.704 64.605 63.200 -0.499 0.000 0.998 55 S HN 0.648 8.931 8.310 -0.046 0.000 0.474 56 I N 4.429 124.945 120.570 -0.090 0.000 2.533 56 I HA 0.381 4.760 4.170 0.081 -0.161 0.290 56 I C -1.812 174.336 176.117 0.052 0.000 1.056 56 I CA -1.483 59.833 61.300 0.027 0.000 1.057 56 I CB 3.385 41.406 38.000 0.035 0.000 1.240 56 I HN -0.086 8.034 8.210 -0.150 0.000 0.423 57 K N 6.573 127.040 120.400 0.111 0.000 2.292 57 K HA 0.143 4.522 4.320 0.098 0.000 0.290 57 K C -1.762 174.960 176.600 0.203 0.000 1.083 57 K CA -0.773 55.592 56.287 0.130 0.000 0.918 57 K CB -0.039 32.543 32.500 0.136 0.000 1.089 57 K HN 0.550 8.877 8.250 0.128 0.000 0.473 58 F N 7.513 127.469 119.950 0.010 0.000 2.588 58 F HA 0.197 4.739 4.527 0.025 0.000 0.314 58 F C -1.819 173.984 175.800 0.005 0.000 1.134 58 F CA 0.170 58.176 58.000 0.009 0.000 0.961 58 F CB 3.728 42.724 39.000 -0.008 0.000 1.239 58 F HN -0.367 8.053 8.300 0.200 0.000 0.448 59 N N 6.898 125.135 118.700 -0.773 0.000 2.780 59 N HA -0.269 4.120 4.740 -0.585 0.000 0.247 59 N C -1.058 174.344 175.510 -0.181 0.000 1.076 59 N CA 0.471 53.213 53.050 -0.513 0.000 0.688 59 N CB -0.883 37.421 38.487 -0.305 0.000 0.957 59 N HN 0.577 8.370 8.380 -0.978 0.000 0.551 60 D N -7.178 113.138 120.400 -0.140 0.000 2.782 60 D HA -0.325 4.292 4.640 -0.038 0.000 0.231 60 D C -1.547 174.742 176.300 -0.018 0.000 1.163 60 D CA 1.856 55.822 54.000 -0.057 0.000 0.680 60 D CB -0.836 39.931 40.800 -0.056 0.000 1.062 60 D HN 0.389 8.651 8.370 -0.181 0.000 0.425 61 E N -3.727 116.475 120.200 0.004 0.000 2.291 61 E HA 0.162 4.532 4.350 0.033 0.000 0.276 61 E C -1.565 175.070 176.600 0.059 0.000 0.896 61 E CA -1.095 55.326 56.400 0.035 0.000 0.774 61 E CB 3.974 33.696 29.700 0.037 0.000 1.227 61 E HN -0.887 7.442 8.360 -0.003 0.029 0.413 62 V N 5.677 125.630 119.914 0.064 0.000 2.415 62 V HA -0.152 3.987 4.120 0.031 0.000 0.267 62 V C -0.018 176.110 176.094 0.056 0.000 1.042 62 V CA 0.492 62.825 62.300 0.054 0.000 1.000 62 V CB -0.322 31.554 31.823 0.089 0.000 1.015 62 V HN 0.349 8.579 8.190 0.066 0.000 0.478 63 K N 8.483 128.865 120.400 -0.030 0.000 2.143 63 K HA 0.210 4.545 4.320 0.024 0.000 0.272 63 K C -1.418 175.073 176.600 -0.182 0.000 1.001 63 K CA -1.506 54.746 56.287 -0.060 0.000 0.915 63 K CB 1.512 33.937 32.500 -0.124 0.000 1.047 63 K HN -0.282 7.947 8.250 -0.035 0.000 0.458 64 H N 2.344 121.359 119.070 -0.091 0.000 2.708 64 H HA 0.270 4.920 4.556 -0.046 -0.122 0.320 64 H C -0.560 174.712 175.328 -0.093 0.000 0.991 64 H CA -0.564 55.445 56.048 -0.065 0.000 1.243 64 H CB 1.109 30.850 29.762 -0.034 0.000 1.446 64 H HN 0.207 8.546 8.280 0.099 0.000 0.502 65 I N 5.187 125.750 120.570 -0.013 0.000 2.566 65 I HA 0.158 4.310 4.170 -0.030 0.000 0.303 65 I C -1.117 175.053 176.117 0.087 0.000 0.983 65 I CA -0.739 60.563 61.300 0.003 0.000 1.235 65 I CB 2.175 40.176 38.000 0.003 0.000 1.386 65 I HN 0.973 9.049 8.210 -0.042 0.109 0.494 66 K N 4.897 125.367 120.400 0.116 0.000 2.164 66 K HA 0.286 4.674 4.320 0.114 0.000 0.258 66 K C -1.334 175.346 176.600 0.133 0.000 0.951 66 K CA -1.068 55.290 56.287 0.117 0.000 0.844 66 K CB 1.505 34.064 32.500 0.098 0.000 1.099 66 K HN 0.122 8.453 8.250 0.134 0.000 0.435 67 V N 2.302 122.296 119.914 0.134 0.000 2.483 67 V HA 0.145 4.335 4.120 0.117 0.000 0.295 67 V C -1.420 174.721 176.094 0.079 0.000 1.035 67 V CA -1.281 61.097 62.300 0.129 0.000 0.896 67 V CB 1.658 33.598 31.823 0.195 0.000 0.986 67 V HN 0.355 8.629 8.190 0.140 0.000 0.447 68 V N 5.988 125.890 119.914 -0.020 0.000 2.417 68 V HA 0.134 4.242 4.120 -0.020 0.000 0.291 68 V C -2.107 173.867 176.094 -0.200 0.000 1.024 68 V CA -1.141 61.097 62.300 -0.104 0.000 0.861 68 V CB 1.767 33.508 31.823 -0.138 0.000 0.985 68 V HN 1.023 9.184 8.190 -0.048 0.000 0.436 69 E N 9.170 129.338 120.200 -0.054 0.000 2.101 69 E HA 0.685 5.249 4.350 -0.024 -0.228 0.260 69 E C -1.971 174.626 176.600 -0.004 0.000 0.897 69 E CA -1.870 54.528 56.400 -0.003 0.000 0.744 69 E CB 1.605 31.363 29.700 0.096 0.000 1.140 69 E HN -0.161 8.193 8.360 -0.011 0.000 0.419 70 K N 4.529 124.942 120.400 0.021 0.000 2.502 70 K HA 0.252 4.567 4.320 -0.008 0.000 0.257 70 K C -1.399 175.193 176.600 -0.013 0.000 0.938 70 K CA -0.728 55.583 56.287 0.039 0.000 0.819 70 K CB 2.941 35.506 32.500 0.109 0.000 1.333 70 K HN -0.239 8.039 8.250 0.046 0.000 0.434 71 D N 0.831 121.144 120.400 -0.145 0.000 2.772 71 D HA -0.285 4.182 4.640 -0.288 0.000 0.233 71 D C -1.181 174.389 176.300 -1.217 0.000 1.143 71 D CA 1.578 55.336 54.000 -0.403 0.000 0.700 71 D CB -1.555 39.220 40.800 -0.041 0.000 1.076 71 D HN 0.666 8.982 8.370 -0.089 0.000 0.430 72 N N -6.102 112.151 118.700 -0.745 0.000 2.714 72 N HA -0.429 4.091 4.740 -0.366 0.000 0.250 72 N C -1.306 173.786 175.510 -0.696 0.000 1.117 72 N CA 1.894 54.483 53.050 -0.768 0.000 0.719 72 N CB -0.786 37.141 38.487 -0.934 0.000 1.081 72 N HN 0.095 8.222 8.380 -0.402 0.012 0.557 73 W N -7.174 114.191 121.300 0.108 0.000 2.902 73 W HA 0.204 4.941 4.660 0.128 0.000 0.346 73 W C -1.807 174.784 176.519 0.121 0.000 1.139 73 W CA -2.473 54.956 57.345 0.140 0.000 1.139 73 W CB 2.231 31.800 29.460 0.182 0.000 1.439 73 W HN -0.526 7.376 8.180 -0.203 0.156 0.558 74 I N -0.616 120.204 120.570 0.416 0.000 2.478 74 I HA 0.596 4.966 4.170 0.048 -0.172 0.287 74 I C -1.637 174.623 176.117 0.238 0.000 1.042 74 I CA -0.780 60.636 61.300 0.195 0.000 1.067 74 I CB 2.373 40.466 38.000 0.156 0.000 1.233 74 I HN -0.138 8.370 8.210 0.497 0.000 0.431 75 H N 2.475 121.640 119.070 0.158 0.000 2.918 75 H HA 0.493 5.158 4.556 0.182 0.000 0.303 75 H C -2.340 173.065 175.328 0.129 0.000 1.380 75 H CA -1.407 54.715 56.048 0.123 0.000 1.134 75 H CB 2.826 32.592 29.762 0.007 0.000 1.842 75 H HN 0.664 8.730 8.280 -0.357 0.000 0.533 76 I N -6.105 114.632 120.570 0.278 0.000 2.545 76 I HA 0.549 4.820 4.170 0.169 0.000 0.292 76 I C -0.038 176.193 176.117 0.188 0.000 1.040 76 I CA -1.220 60.211 61.300 0.219 0.000 1.068 76 I CB 3.164 41.316 38.000 0.253 0.000 1.251 76 I HN 0.236 8.629 8.210 0.304 0.000 0.424 77 T N 5.555 120.207 114.554 0.163 0.000 3.978 77 T HA -0.486 3.929 4.350 0.108 0.000 0.339 77 T C -0.192 174.553 174.700 0.075 0.000 0.764 77 T CA 1.173 63.332 62.100 0.098 0.000 1.874 77 T CB -0.612 68.260 68.868 0.007 0.000 1.901 77 T HN 0.912 9.254 8.240 0.168 0.000 0.814 78 E N -3.470 116.841 120.200 0.185 0.000 2.165 78 E HA -0.416 3.947 4.350 0.022 0.000 0.203 78 E C -0.987 175.559 176.600 -0.089 0.000 1.335 78 E CA 1.413 57.845 56.400 0.053 0.000 0.708 78 E CB -1.186 28.536 29.700 0.036 0.000 1.105 78 E HN 0.174 8.693 8.360 0.333 0.041 0.346 79 A N -2.071 120.694 122.820 -0.092 0.000 2.108 79 A HA -0.024 4.213 4.320 -0.138 0.000 0.206 79 A C -0.709 176.740 177.584 -0.226 0.000 1.212 79 A CA 0.775 52.728 52.037 -0.140 0.000 0.843 79 A CB 2.100 21.028 19.000 -0.120 0.000 0.902 79 A HN -0.066 8.073 8.150 -0.020 -0.001 0.477 80 K N -2.143 118.073 120.400 -0.307 0.000 2.575 80 K HA 0.292 4.291 4.320 -0.535 0.000 0.255 80 K C -2.257 173.880 176.600 -0.772 0.000 0.953 80 K CA -0.940 54.998 56.287 -0.582 0.000 0.840 80 K CB 3.804 35.874 32.500 -0.715 0.000 1.303 80 K HN -0.197 7.926 8.250 -0.213 0.000 0.438 81 K N 2.847 122.769 120.400 -0.796 0.000 2.185 81 K HA 0.051 4.155 4.320 -0.360 0.000 0.271 81 K C -1.019 175.069 176.600 -0.853 0.000 1.013 81 K CA -0.435 55.476 56.287 -0.627 0.000 0.943 81 K CB 0.354 32.542 32.500 -0.519 0.000 0.998 81 K HN 0.050 7.880 8.250 -0.701 0.000 0.468 82 F N 0.043 119.951 119.950 -0.071 0.000 2.581 82 F HA 0.111 4.560 4.527 -0.131 0.000 0.311 82 F C -0.224 175.591 175.800 0.024 0.000 1.113 82 F CA -1.460 56.493 58.000 -0.078 0.000 0.935 82 F CB 3.514 42.449 39.000 -0.107 0.000 1.232 82 F HN -0.422 7.912 8.300 0.057 0.000 0.445 83 D N 2.311 122.845 120.400 0.223 0.000 2.218 83 D HA -0.382 4.389 4.640 0.218 0.000 0.194 83 D C -0.316 176.163 176.300 0.299 0.000 1.007 83 D CA 3.196 57.331 54.000 0.225 0.000 0.879 83 D CB 0.646 41.546 40.800 0.167 0.000 0.918 83 D HN 0.674 9.175 8.370 0.219 0.000 0.449 84 S N -7.378 108.469 115.700 0.243 0.000 2.643 84 S HA 0.069 4.685 4.470 0.244 0.000 0.266 84 S C -0.742 173.894 174.600 0.061 0.000 1.130 84 S CA -1.092 57.232 58.200 0.207 0.000 0.817 84 S CB 2.376 65.727 63.200 0.250 0.000 1.107 84 S HN -0.928 7.490 8.310 0.222 0.025 0.471 85 L N 2.900 124.067 121.223 -0.093 0.000 1.997 85 L HA -0.279 3.896 4.340 -0.275 0.000 0.216 85 L C 0.945 177.615 176.870 -0.334 0.000 1.074 85 L CA 4.076 58.688 54.840 -0.380 0.000 0.763 85 L CB -0.009 41.433 42.059 -1.029 0.000 0.890 85 L HN 0.702 8.910 8.230 -0.037 0.000 0.434 86 L N -3.329 117.790 121.223 -0.173 0.000 2.010 86 L HA -0.476 3.752 4.340 -0.188 0.000 0.219 86 L C 1.627 178.358 176.870 -0.232 0.000 1.077 86 L CA 3.284 58.062 54.840 -0.103 0.000 0.773 86 L CB -0.780 41.374 42.059 0.158 0.000 0.892 86 L HN -0.260 7.954 8.230 -0.027 0.000 0.436 87 E N -1.721 118.368 120.200 -0.185 0.000 2.038 87 E HA -0.407 3.787 4.350 -0.259 0.000 0.195 87 E C 2.682 178.819 176.600 -0.772 0.000 1.000 87 E CA 3.256 59.460 56.400 -0.325 0.000 0.803 87 E CB -0.465 29.154 29.700 -0.135 0.000 0.750 87 E HN -0.642 7.678 8.360 -0.067 0.000 0.448 88 L N -0.516 120.215 121.223 -0.821 0.000 2.081 88 L HA -0.360 2.579 4.340 -2.336 0.000 0.212 88 L C 2.223 178.644 176.870 -0.749 0.000 1.080 88 L CA 3.107 57.314 54.840 -1.055 0.000 0.754 88 L CB -0.020 41.871 42.059 -0.279 0.000 0.893 88 L HN -0.424 7.545 8.230 -0.434 0.000 0.433 89 V N -1.132 118.456 119.914 -0.543 0.000 2.283 89 V HA -0.504 3.396 4.120 -0.368 0.000 0.243 89 V C 2.202 177.986 176.094 -0.516 0.000 1.039 89 V CA 3.788 65.783 62.300 -0.508 0.000 1.016 89 V CB -0.998 30.409 31.823 -0.695 0.000 0.650 89 V HN -0.009 7.769 8.190 -0.509 0.106 0.449 90 E N -0.848 119.060 120.200 -0.487 0.000 2.209 90 E HA -0.355 4.006 4.350 -0.395 -0.248 0.196 90 E C 2.378 178.687 176.600 -0.485 0.000 0.993 90 E CA 2.711 58.864 56.400 -0.411 0.000 0.819 90 E CB -0.322 29.206 29.700 -0.287 0.000 0.745 90 E HN -0.156 7.922 8.360 -0.470 0.000 0.477 91 Y N 0.052 119.916 120.300 -0.726 0.000 2.133 91 Y HA -0.436 3.725 4.550 -0.650 0.000 0.287 91 Y C 1.875 177.276 175.900 -0.832 0.000 1.134 91 Y CA 4.084 61.715 58.100 -0.782 0.000 1.133 91 Y CB 0.423 38.300 38.460 -0.971 0.000 0.987 91 Y HN -0.147 7.644 8.280 -0.597 0.131 0.502 92 Y N -2.679 117.447 120.300 -0.291 0.000 2.373 92 Y HA -0.017 4.608 4.550 -0.208 -0.200 0.293 92 Y C 2.598 178.225 175.900 -0.455 0.000 1.129 92 Y CA 0.975 58.905 58.100 -0.284 0.000 1.226 92 Y CB -0.777 37.586 38.460 -0.162 0.000 1.000 92 Y HN -0.698 7.279 8.280 -0.504 0.000 0.549 93 Q N -3.147 116.412 119.800 -0.403 0.000 2.325 93 Q HA -0.324 3.715 4.340 -0.503 0.000 0.211 93 Q C 0.754 176.520 176.000 -0.389 0.000 0.988 93 Q CA 3.040 58.574 55.803 -0.449 0.000 0.887 93 Q CB 0.002 28.474 28.738 -0.445 0.000 0.915 93 Q HN 0.213 8.199 8.270 -0.429 0.026 0.440 94 C N -6.486 112.516 119.300 -0.497 0.000 3.095 94 C HA 0.050 4.360 4.460 -0.250 0.000 0.472 94 C C -0.943 173.904 174.990 -0.238 0.000 1.348 94 C CA 0.003 58.795 59.018 -0.376 0.000 2.206 94 C CB 3.527 31.035 27.740 -0.386 0.000 3.088 94 C HN -0.812 6.945 8.230 -0.704 0.051 0.599 95 H N 0.519 119.439 119.070 -0.250 0.000 2.517 95 H HA 0.178 4.631 4.556 -0.173 0.000 0.317 95 H C -0.866 174.435 175.328 -0.045 0.000 1.080 95 H CA -2.140 53.787 56.048 -0.202 0.000 1.301 95 H CB 0.472 29.979 29.762 -0.425 0.000 1.425 95 H HN -0.232 7.434 8.280 -0.909 0.069 0.471 96 S N 2.487 118.220 115.700 0.055 0.000 2.560 96 S HA -0.262 4.277 4.470 -0.072 -0.113 0.276 96 S C 1.025 175.632 174.600 0.012 0.000 1.350 96 S CA 0.303 58.494 58.200 -0.015 0.000 1.024 96 S CB 0.707 63.883 63.200 -0.039 0.000 0.864 96 S HN 0.601 8.937 8.310 0.044 0.000 0.536 97 L N 3.789 124.929 121.223 -0.139 0.000 2.627 97 L HA 0.096 4.257 4.340 -0.298 0.000 0.232 97 L C 0.646 177.459 176.870 -0.096 0.000 1.150 97 L CA -0.063 54.640 54.840 -0.228 0.000 0.917 97 L CB -1.227 40.626 42.059 -0.343 0.000 1.104 97 L HN 0.360 8.545 8.230 -0.201 -0.076 0.445 98 K N -0.251 120.111 120.400 -0.064 0.000 2.097 98 K HA -0.209 4.438 4.320 -0.031 -0.346 0.206 98 K C 1.247 177.833 176.600 -0.023 0.000 1.049 98 K CA 2.331 58.597 56.287 -0.035 0.000 0.933 98 K CB -0.507 31.976 32.500 -0.028 0.000 0.717 98 K HN -0.555 7.550 8.250 -0.063 0.108 0.442 99 E N -1.226 118.980 120.200 0.010 0.000 2.086 99 E HA -0.297 4.053 4.350 -0.000 0.000 0.200 99 E C 1.347 177.894 176.600 -0.089 0.000 1.012 99 E CA 2.436 58.843 56.400 0.011 0.000 0.812 99 E CB -0.314 29.459 29.700 0.122 0.000 0.743 99 E HN 0.102 8.489 8.360 0.045 0.000 0.453 100 S N -1.867 113.725 115.700 -0.181 0.000 2.388 100 S HA -0.168 4.042 4.470 -0.434 0.000 0.223 100 S C 0.210 174.294 174.600 -0.860 0.000 1.034 100 S CA 2.127 59.992 58.200 -0.557 0.000 0.963 100 S CB 0.873 63.652 63.200 -0.701 0.000 0.827 100 S HN -0.623 7.627 8.310 -0.098 0.001 0.481 101 F N 2.007 121.916 119.950 -0.068 0.000 2.646 101 F HA 0.287 4.792 4.527 -0.036 0.000 0.364 101 F C 0.008 175.766 175.800 -0.069 0.000 1.137 101 F CA -1.249 56.712 58.000 -0.065 0.000 1.085 101 F CB 1.271 40.220 39.000 -0.086 0.000 1.331 101 F HN -0.045 8.178 8.300 -0.129 0.000 0.472 102 K N 4.983 125.430 120.400 0.077 0.000 2.034 102 K HA -0.381 4.032 4.320 0.020 -0.081 0.214 102 K C 0.672 177.308 176.600 0.059 0.000 1.051 102 K CA 2.893 59.208 56.287 0.046 0.000 0.931 102 K CB -0.612 31.910 32.500 0.037 0.000 0.715 102 K HN 0.348 8.630 8.250 0.053 0.000 0.446 103 Q N -1.926 117.928 119.800 0.091 0.000 2.197 103 Q HA -0.198 4.203 4.340 0.101 0.000 0.207 103 Q C -0.106 175.948 176.000 0.091 0.000 0.984 103 Q CA 1.246 57.109 55.803 0.100 0.000 0.869 103 Q CB -0.325 28.474 28.738 0.101 0.000 0.906 103 Q HN 0.014 8.351 8.270 0.110 0.000 0.426 104 L N 0.059 121.285 121.223 0.004 0.000 2.257 104 L HA 0.076 4.206 4.340 -0.349 0.000 0.290 104 L C -2.422 174.206 176.870 -0.402 0.000 1.044 104 L CA -0.438 54.245 54.840 -0.262 0.000 0.810 104 L CB 1.141 43.067 42.059 -0.222 0.000 1.193 104 L HN -0.523 7.608 8.230 0.075 0.144 0.425 105 D N 6.123 126.061 120.400 -0.769 0.000 2.408 105 D HA 0.463 4.924 4.640 -0.299 0.000 0.261 105 D C -1.172 174.780 176.300 -0.580 0.000 1.190 105 D CA -1.100 52.630 54.000 -0.449 0.000 0.910 105 D CB 1.526 42.260 40.800 -0.109 0.000 1.097 105 D HN 0.186 7.716 8.370 -1.400 0.000 0.522 106 T N 3.745 118.024 114.554 -0.458 0.000 2.733 106 T HA 0.233 4.515 4.350 -0.113 0.000 0.312 106 T C -2.640 171.941 174.700 -0.198 0.000 1.590 106 T CA -1.468 60.474 62.100 -0.262 0.000 1.005 106 T CB 2.260 70.982 68.868 -0.242 0.000 1.528 106 T HN -0.528 7.551 8.240 -0.394 -0.075 0.496 107 T N 0.099 114.563 114.554 -0.150 0.000 2.881 107 T HA 0.324 4.613 4.350 -0.205 -0.062 0.290 107 T C -1.038 173.497 174.700 -0.276 0.000 1.000 107 T CA -2.441 59.540 62.100 -0.199 0.000 0.978 107 T CB 2.395 71.157 68.868 -0.178 0.000 0.997 107 T HN 0.041 8.220 8.240 -0.101 0.000 0.443 108 L N 4.664 125.612 121.223 -0.458 0.000 2.878 108 L HA -0.271 3.664 4.340 -0.674 0.000 0.285 108 L C 0.208 176.749 176.870 -0.547 0.000 1.090 108 L CA 1.402 55.719 54.840 -0.872 0.000 1.030 108 L CB -1.440 39.551 42.059 -1.779 0.000 1.431 108 L HN 0.441 8.415 8.230 -0.427 0.000 0.456 109 K N 5.494 125.759 120.400 -0.225 0.000 2.107 109 K HA 0.034 4.117 4.320 -0.396 0.000 0.211 109 K C 0.438 176.869 176.600 -0.282 0.000 1.024 109 K CA 1.415 57.474 56.287 -0.381 0.000 0.953 109 K CB 1.449 33.603 32.500 -0.576 0.000 0.831 109 K HN -0.252 7.966 8.250 -0.054 0.000 0.454 110 Y N -2.297 118.164 120.300 0.269 0.000 2.446 110 Y HA 0.414 5.079 4.550 0.191 0.000 0.338 110 Y C -2.181 173.733 175.900 0.024 0.000 1.055 110 Y CA -3.209 54.990 58.100 0.165 0.000 1.101 110 Y CB -0.588 37.888 38.460 0.028 0.000 1.221 110 Y HN -0.131 8.212 8.280 0.106 0.000 0.460 111 P HA 0.009 4.075 4.420 -0.782 -0.115 0.282 111 P C -1.008 176.186 177.300 -0.177 0.000 1.286 111 P CA -0.749 62.202 63.100 -0.247 0.000 0.777 111 P CB 0.926 32.629 31.700 0.005 0.000 1.184 112 Y N -4.366 115.809 120.300 -0.208 0.000 2.314 112 Y HA -0.087 4.323 4.550 -0.234 0.000 0.359 112 Y C 1.023 176.913 175.900 -0.016 0.000 1.360 112 Y CA -0.553 57.470 58.100 -0.129 0.000 1.697 112 Y CB 0.415 38.858 38.460 -0.029 0.000 1.630 112 Y HN -0.242 8.193 8.280 0.258 0.000 0.583 113 S N 0.883 116.480 115.700 -0.171 0.000 2.408 113 S HA -0.402 4.210 4.470 0.236 0.000 0.241 113 S C -0.117 174.083 174.600 -0.666 0.000 1.080 113 S CA 2.612 60.699 58.200 -0.188 0.000 1.109 113 S CB -0.026 63.171 63.200 -0.005 0.000 0.966 113 S HN 0.413 8.971 8.310 0.415 0.000 0.449 114 G N -2.294 105.485 108.800 -1.701 0.000 2.712 114 G HA2 -0.187 3.228 3.960 -0.908 0.000 0.686 114 G HA3 -0.187 3.483 3.960 -0.483 0.000 0.686 114 G C -2.816 171.889 174.900 -0.325 0.000 1.181 114 G CA -0.923 43.646 45.100 -0.885 0.000 0.762 114 G HN -0.493 5.423 8.290 -3.954 0.002 0.641 115 P HA 0.015 4.510 4.420 0.126 0.000 0.266 115 P C -0.936 176.373 177.300 0.016 0.000 1.419 115 P CA -0.253 62.892 63.100 0.074 0.000 1.112 115 P CB -0.494 31.283 31.700 0.128 0.000 1.438 116 S N 5.154 120.857 115.700 0.005 0.000 2.411 116 S HA 0.075 4.539 4.470 -0.011 0.000 0.304 116 S C -0.153 174.454 174.600 0.012 0.000 1.098 116 S CA -0.752 57.447 58.200 -0.003 0.000 1.068 116 S CB -0.108 63.084 63.200 -0.012 0.000 1.032 116 S HN -0.189 8.129 8.310 0.014 0.000 0.511 117 S N 5.849 121.555 115.700 0.010 0.000 2.442 117 S HA 0.211 4.691 4.470 0.017 0.000 0.297 117 S C -0.227 174.377 174.600 0.006 0.000 1.131 117 S CA 0.126 58.333 58.200 0.012 0.000 1.092 117 S CB 0.753 63.961 63.200 0.013 0.000 0.998 117 S HN 0.254 8.567 8.310 0.006 0.000 0.478 118 G N 0.000 108.804 108.800 0.006 0.000 5.446 118 G HA2 0.000 nan 3.960 nan 0.000 0.244 118 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 118 G CA 0.000 45.102 45.100 0.003 0.000 0.502 118 G HN 0.000 8.296 8.290 0.009 0.000 0.925