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 2d9x_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGENV YGYLMKYTNL VTGWQYRFFV LNNEAGLLEY FVNEQSRNQK DATA SEQUENCE PRGTLQLAGA VISPSDEDSH TFTVNAASGE QYKLRATDAK ERQHWVSRLQ DATA SEQUENCE ICTQHHTEAI GKNNSGPSSG 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 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 S N 1.573 117.257 115.700 -0.027 0.000 2.552 2 S HA 0.284 4.739 4.470 -0.024 0.000 0.314 2 S C 0.127 174.701 174.600 -0.042 0.000 1.099 2 S CA -0.483 57.698 58.200 -0.031 0.000 1.070 2 S CB 0.685 63.865 63.200 -0.034 0.000 0.998 2 S HN 0.094 8.385 8.310 -0.032 0.000 0.474 3 S N 4.588 120.265 115.700 -0.037 0.000 2.430 3 S HA 0.055 4.491 4.470 -0.056 0.000 0.282 3 S C 0.811 175.375 174.600 -0.060 0.000 1.186 3 S CA 0.071 58.243 58.200 -0.046 0.000 1.060 3 S CB 0.325 63.508 63.200 -0.029 0.000 0.966 3 S HN 0.509 8.802 8.310 -0.028 0.000 0.501 4 G N 4.496 113.241 108.800 -0.092 0.000 3.008 4 G HA2 0.050 3.964 3.960 -0.075 0.000 0.272 4 G HA3 0.050 3.936 3.960 -0.123 0.000 0.272 4 G C -0.718 174.130 174.900 -0.086 0.000 0.764 4 G CA -0.469 44.573 45.100 -0.096 0.000 2.029 4 G HN 0.560 8.782 8.290 -0.114 0.000 0.587 5 S N 2.305 117.971 115.700 -0.056 0.000 2.378 5 S HA -0.342 4.107 4.470 -0.036 0.000 0.229 5 S C 0.523 175.100 174.600 -0.038 0.000 1.052 5 S CA 2.379 60.556 58.200 -0.039 0.000 1.084 5 S CB 0.325 63.510 63.200 -0.025 0.000 0.950 5 S HN -0.147 8.090 8.310 -0.048 0.044 0.440 6 S N -0.237 115.440 115.700 -0.038 0.000 2.585 6 S HA 0.091 4.546 4.470 -0.024 0.000 0.277 6 S C -1.190 173.382 174.600 -0.047 0.000 1.241 6 S CA 0.030 58.210 58.200 -0.033 0.000 1.041 6 S CB 1.116 64.301 63.200 -0.024 0.000 0.987 6 S HN -0.390 7.897 8.310 -0.039 0.000 0.512 7 G N 3.074 111.851 108.800 -0.038 0.000 2.644 7 G HA2 0.249 4.167 3.960 -0.071 0.000 0.300 7 G HA3 0.249 4.186 3.960 -0.040 0.000 0.300 7 G C -1.242 173.634 174.900 -0.041 0.000 1.395 7 G CA -0.120 44.951 45.100 -0.048 0.000 0.964 7 G HN 0.124 8.400 8.290 -0.024 0.000 0.511 8 E N 2.257 122.418 120.200 -0.065 0.000 2.235 8 E HA 0.248 4.573 4.350 -0.041 0.000 0.265 8 E C -0.816 175.702 176.600 -0.136 0.000 0.940 8 E CA -1.449 54.907 56.400 -0.074 0.000 0.819 8 E CB 2.821 32.479 29.700 -0.070 0.000 1.206 8 E HN 0.168 8.478 8.360 -0.082 0.000 0.409 9 N N 0.423 119.030 118.700 -0.154 0.000 2.468 9 N HA -0.169 4.482 4.740 -0.148 0.000 0.265 9 N C -0.429 174.710 175.510 -0.619 0.000 1.199 9 N CA -0.249 52.653 53.050 -0.247 0.000 0.928 9 N CB 0.405 38.837 38.487 -0.092 0.000 1.059 9 N HN 0.066 8.393 8.380 -0.088 0.000 0.467 10 V N 2.964 122.593 119.914 -0.474 0.000 2.383 10 V HA 0.148 3.855 4.120 -0.688 0.000 0.275 10 V C -1.309 174.596 176.094 -0.315 0.000 1.036 10 V CA -0.697 61.243 62.300 -0.600 0.000 0.889 10 V CB -0.174 31.234 31.823 -0.691 0.000 0.985 10 V HN 0.184 8.212 8.190 -0.270 0.000 0.459 11 Y N 3.175 123.575 120.300 0.166 0.000 2.597 11 Y HA 0.552 5.638 4.550 0.762 -0.079 0.340 11 Y C -1.205 175.113 175.900 0.697 0.000 1.097 11 Y CA -3.382 55.031 58.100 0.522 0.000 1.037 11 Y CB 3.030 41.752 38.460 0.436 0.000 1.305 11 Y HN 0.061 8.129 8.280 -0.353 0.000 0.463 12 G N -1.832 107.585 108.800 1.029 0.000 2.404 12 G HA2 -0.055 4.427 3.960 0.870 0.000 0.298 12 G HA3 -0.055 4.469 3.960 0.940 0.000 0.298 12 G C -2.914 172.460 174.900 0.790 0.000 1.577 12 G CA 0.377 46.025 45.100 0.914 0.000 0.847 12 G HN -0.236 8.529 8.290 0.791 0.000 0.598 13 Y N 0.428 121.047 120.300 0.530 0.000 2.537 13 Y HA 0.241 5.354 4.550 0.608 -0.199 0.339 13 Y C -0.628 175.513 175.900 0.401 0.000 1.066 13 Y CA 0.522 58.911 58.100 0.480 0.000 1.357 13 Y CB 0.104 38.749 38.460 0.309 0.000 1.175 13 Y HN 0.149 8.952 8.280 0.870 0.000 0.525 14 L N 0.016 121.485 121.223 0.410 0.000 2.301 14 L HA 0.549 5.192 4.340 0.216 -0.174 0.264 14 L C -0.431 176.571 176.870 0.220 0.000 1.016 14 L CA -2.706 52.216 54.840 0.137 0.000 0.821 14 L CB 4.313 46.090 42.059 -0.470 0.000 1.346 14 L HN 0.633 9.158 8.230 0.493 0.000 0.429 15 M N -0.423 119.223 119.600 0.076 0.000 2.061 15 M HA 0.261 4.992 4.480 0.119 -0.179 0.346 15 M C -0.763 175.654 176.300 0.196 0.000 1.112 15 M CA -0.608 54.759 55.300 0.112 0.000 1.021 15 M CB 0.200 32.787 32.600 -0.021 0.000 1.530 15 M HN 0.145 8.505 8.290 -0.006 -0.074 0.437 16 K N 4.197 124.646 120.400 0.082 0.000 2.130 16 K HA 0.632 5.149 4.320 -0.142 -0.282 0.268 16 K C -0.661 175.797 176.600 -0.236 0.000 0.983 16 K CA -1.909 54.323 56.287 -0.091 0.000 0.893 16 K CB 3.159 35.597 32.500 -0.104 0.000 1.066 16 K HN -0.317 8.006 8.250 0.121 0.000 0.450 17 Y N 7.563 127.525 120.300 -0.563 0.000 2.539 17 Y HA 0.066 4.330 4.550 -0.765 -0.173 0.352 17 Y C 0.118 175.761 175.900 -0.429 0.000 1.004 17 Y CA 1.333 59.021 58.100 -0.686 0.000 1.278 17 Y CB 0.060 37.997 38.460 -0.872 0.000 1.136 17 Y HN -0.119 7.958 8.280 -0.339 0.000 0.528 18 T N 7.887 122.177 114.554 -0.440 0.000 2.976 18 T HA -0.015 4.215 4.350 -0.200 0.000 0.257 18 T C -0.379 174.190 174.700 -0.219 0.000 1.051 18 T CA 1.157 63.098 62.100 -0.265 0.000 1.141 18 T CB 1.264 70.003 68.868 -0.214 0.000 0.881 18 T HN 0.106 7.977 8.240 -0.614 0.000 0.461 19 N N -1.879 116.594 118.700 -0.377 0.000 3.373 19 N HA 0.001 4.735 4.740 -0.010 0.000 0.275 19 N C -1.225 174.121 175.510 -0.273 0.000 1.489 19 N CA 0.144 53.083 53.050 -0.186 0.000 0.872 19 N CB 1.025 39.437 38.487 -0.126 0.000 1.555 19 N HN -0.896 7.058 8.380 -0.710 0.000 0.500 20 L N -0.636 120.569 121.223 -0.030 0.000 2.034 20 L HA 0.123 4.547 4.340 0.139 0.000 0.203 20 L C 1.653 178.482 176.870 -0.069 0.000 1.074 20 L CA 2.370 57.223 54.840 0.022 0.000 0.748 20 L CB 0.160 42.253 42.059 0.056 0.000 0.905 20 L HN 0.205 8.433 8.230 -0.003 0.000 0.439 21 V N -1.600 118.277 119.914 -0.062 0.000 2.231 21 V HA -0.284 3.816 4.120 -0.033 0.000 0.248 21 V C 1.481 177.522 176.094 -0.088 0.000 1.054 21 V CA 3.202 65.468 62.300 -0.056 0.000 1.015 21 V CB -0.339 31.457 31.823 -0.045 0.000 0.638 21 V HN -0.354 7.807 8.190 -0.048 0.000 0.444 22 T N -1.298 113.174 114.554 -0.136 0.000 2.777 22 T HA -0.155 4.137 4.350 -0.096 0.000 0.266 22 T C 0.048 174.614 174.700 -0.224 0.000 1.040 22 T CA 1.872 63.880 62.100 -0.153 0.000 1.141 22 T CB 0.333 69.103 68.868 -0.164 0.000 0.868 22 T HN -0.252 7.903 8.240 -0.142 0.000 0.444 23 G N 0.520 109.052 108.800 -0.446 0.000 2.552 23 G HA2 -0.368 3.035 3.960 -1.064 0.000 0.267 23 G HA3 -0.368 3.436 3.960 -0.259 0.000 0.267 23 G C -1.915 172.451 174.900 -0.890 0.000 1.174 23 G CA -0.142 44.552 45.100 -0.677 0.000 0.955 23 G HN -0.443 7.450 8.290 -0.481 0.108 0.546 24 W N 2.162 123.211 121.300 -0.418 0.000 2.436 24 W HA 0.279 4.859 4.660 -0.353 -0.131 0.347 24 W C -0.014 176.355 176.519 -0.250 0.000 1.136 24 W CA -0.675 56.480 57.345 -0.317 0.000 1.286 24 W CB 1.316 30.634 29.460 -0.237 0.000 1.253 24 W HN -0.053 8.212 8.180 0.142 0.000 0.617 25 Q N -1.214 118.601 119.800 0.024 0.000 2.296 25 Q HA 0.291 4.648 4.340 0.029 0.000 0.254 25 Q C -1.532 174.527 176.000 0.099 0.000 0.936 25 Q CA -1.080 54.739 55.803 0.026 0.000 0.834 25 Q CB 4.006 32.746 28.738 0.003 0.000 1.340 25 Q HN 0.136 8.441 8.270 0.057 0.000 0.428 26 Y N 4.334 124.736 120.300 0.170 0.000 2.811 26 Y HA -0.195 4.620 4.550 0.230 -0.127 0.334 26 Y C 0.494 176.513 175.900 0.197 0.000 1.247 26 Y CA 2.205 60.437 58.100 0.219 0.000 1.526 26 Y CB 0.120 38.736 38.460 0.261 0.000 1.284 26 Y HN 0.334 8.706 8.280 0.154 0.000 0.586 27 R N 0.262 121.002 120.500 0.400 0.000 2.752 27 R HA 0.354 4.899 4.340 0.104 -0.143 0.271 27 R C -2.404 173.922 176.300 0.044 0.000 1.026 27 R CA -2.082 54.132 56.100 0.191 0.000 0.901 27 R CB 5.062 35.489 30.300 0.213 0.000 1.243 27 R HN 0.643 9.120 8.270 0.514 0.101 0.463 28 F N 0.133 119.890 119.950 -0.321 0.000 2.399 28 F HA 0.191 4.491 4.527 -0.378 0.000 0.334 28 F C -2.435 173.379 175.800 0.022 0.000 1.097 28 F CA -1.579 56.251 58.000 -0.283 0.000 1.076 28 F CB 2.470 41.276 39.000 -0.322 0.000 1.162 28 F HN -0.194 8.110 8.300 0.006 0.000 0.495 29 F N 3.568 123.108 119.950 -0.683 0.000 2.576 29 F HA 0.274 4.640 4.527 -0.269 0.000 0.313 29 F C -1.646 173.852 175.800 -0.504 0.000 1.078 29 F CA -1.475 56.264 58.000 -0.434 0.000 0.921 29 F CB 4.685 43.561 39.000 -0.207 0.000 1.232 29 F HN -0.319 7.792 8.300 -0.316 0.000 0.459 30 V N 1.371 121.294 119.914 0.014 0.000 2.567 30 V HA 0.279 4.623 4.120 0.374 0.000 0.298 30 V C -1.916 174.349 176.094 0.285 0.000 1.047 30 V CA -1.137 61.299 62.300 0.225 0.000 0.880 30 V CB 2.369 34.352 31.823 0.267 0.000 1.009 30 V HN 0.097 8.317 8.190 0.050 0.000 0.429 31 L N 7.068 128.494 121.223 0.339 0.000 2.395 31 L HA 0.155 4.629 4.340 0.223 0.000 0.269 31 L C -1.573 175.380 176.870 0.139 0.000 1.133 31 L CA -0.457 54.526 54.840 0.239 0.000 0.812 31 L CB 1.511 43.724 42.059 0.257 0.000 1.125 31 L HN 0.646 9.121 8.230 0.408 0.000 0.452 32 N N 4.854 123.614 118.700 0.099 0.000 2.626 32 N HA 0.158 4.957 4.740 0.099 0.000 0.242 32 N C -0.199 175.352 175.510 0.068 0.000 1.005 32 N CA -1.448 51.656 53.050 0.089 0.000 0.905 32 N CB 0.453 38.999 38.487 0.098 0.000 1.128 32 N HN -0.202 8.229 8.380 0.085 0.000 0.512 33 N N 5.847 124.589 118.700 0.071 0.000 2.270 33 N HA -0.319 4.470 4.740 0.082 0.000 0.181 33 N C 1.211 176.853 175.510 0.220 0.000 1.016 33 N CA 2.991 56.110 53.050 0.115 0.000 0.870 33 N CB -0.283 38.247 38.487 0.072 0.000 0.979 33 N HN 0.562 8.978 8.380 0.059 0.000 0.431 34 E N 1.175 121.463 120.200 0.146 0.000 2.017 34 E HA -0.275 4.142 4.350 0.111 0.000 0.193 34 E C 0.960 177.653 176.600 0.156 0.000 0.997 34 E CA 2.500 58.976 56.400 0.126 0.000 0.804 34 E CB -0.080 29.672 29.700 0.087 0.000 0.757 34 E HN -0.432 8.094 8.360 0.112 -0.098 0.448 35 A N -3.382 119.528 122.820 0.151 0.000 1.898 35 A HA -0.018 4.373 4.320 0.119 0.000 0.214 35 A C 0.376 178.105 177.584 0.243 0.000 1.183 35 A CA 0.551 52.677 52.037 0.148 0.000 0.622 35 A CB 1.323 20.383 19.000 0.099 0.000 0.824 35 A HN -0.541 7.963 8.150 0.128 -0.278 0.444 36 G N -2.976 105.939 108.800 0.192 0.000 2.141 36 G HA2 -0.283 3.613 3.960 -0.252 0.000 0.195 36 G HA3 -0.283 3.723 3.960 0.077 0.000 0.195 36 G C -1.827 173.049 174.900 -0.040 0.000 1.012 36 G CA 0.022 45.115 45.100 -0.011 0.000 0.696 36 G HN -0.075 8.199 8.290 0.140 0.100 0.508 37 L N -1.921 119.309 121.223 0.012 0.000 2.346 37 L HA 0.398 4.725 4.340 -0.022 0.000 0.276 37 L C -1.383 175.498 176.870 0.018 0.000 1.006 37 L CA -1.503 53.339 54.840 0.004 0.000 0.817 37 L CB 3.029 45.101 42.059 0.021 0.000 1.272 37 L HN -0.871 7.385 8.230 0.044 0.000 0.421 38 L N 5.302 126.525 121.223 0.000 0.000 2.255 38 L HA 0.404 4.802 4.340 0.097 0.000 0.289 38 L C -1.610 175.299 176.870 0.064 0.000 1.046 38 L CA -0.918 53.954 54.840 0.052 0.000 0.816 38 L CB 1.429 43.504 42.059 0.026 0.000 1.197 38 L HN 0.551 8.758 8.230 -0.038 0.000 0.427 39 E N 6.922 127.147 120.200 0.040 0.000 2.259 39 E HA 0.861 5.309 4.350 -0.114 -0.166 0.257 39 E C -1.038 175.414 176.600 -0.248 0.000 0.998 39 E CA -2.487 53.825 56.400 -0.145 0.000 0.866 39 E CB 3.283 32.822 29.700 -0.268 0.000 1.220 39 E HN -0.338 8.067 8.360 0.076 0.000 0.415 40 Y N -5.021 114.789 120.300 -0.817 0.000 2.521 40 Y HA 0.487 4.535 4.550 -1.009 -0.103 0.332 40 Y C -2.985 172.275 175.900 -1.068 0.000 1.121 40 Y CA -1.199 56.236 58.100 -1.107 0.000 1.037 40 Y CB 2.313 39.800 38.460 -1.622 0.000 1.330 40 Y HN -0.290 7.311 8.280 -1.133 0.000 0.452 41 F N -0.985 118.805 119.950 -0.267 0.000 2.577 41 F HA 0.417 4.805 4.527 -0.232 0.000 0.318 41 F C 0.456 176.249 175.800 -0.011 0.000 1.065 41 F CA -1.217 56.709 58.000 -0.124 0.000 0.929 41 F CB 3.258 42.262 39.000 0.006 0.000 1.237 41 F HN 0.174 8.398 8.300 -0.126 0.000 0.468 42 V N 1.378 121.402 119.914 0.183 0.000 2.313 42 V HA -0.477 3.723 4.120 0.133 0.000 0.253 42 V C -0.237 175.940 176.094 0.139 0.000 1.070 42 V CA 4.329 66.714 62.300 0.142 0.000 1.057 42 V CB 0.185 32.075 31.823 0.112 0.000 0.653 42 V HN 0.560 8.849 8.190 0.165 0.000 0.450 43 N N -7.458 111.339 118.700 0.161 0.000 3.277 43 N HA 0.075 4.831 4.740 0.027 0.000 0.278 43 N C -0.258 175.299 175.510 0.078 0.000 1.544 43 N CA -0.453 52.663 53.050 0.110 0.000 0.869 43 N CB 2.102 40.664 38.487 0.126 0.000 1.584 43 N HN -0.722 7.766 8.380 0.205 0.015 0.564 44 E N 0.470 120.626 120.200 -0.072 0.000 2.152 44 E HA -0.331 3.482 4.350 -0.895 0.000 0.192 44 E C 1.130 177.584 176.600 -0.243 0.000 0.983 44 E CA 2.773 58.907 56.400 -0.444 0.000 0.818 44 E CB 0.238 29.671 29.700 -0.444 0.000 0.758 44 E HN 0.095 8.524 8.360 0.115 0.000 0.467 45 Q N -3.917 115.820 119.800 -0.106 0.000 2.508 45 Q HA -0.169 4.105 4.340 -0.109 0.000 0.214 45 Q C 0.426 176.367 176.000 -0.098 0.000 0.979 45 Q CA 1.602 57.352 55.803 -0.088 0.000 0.911 45 Q CB 0.071 28.787 28.738 -0.037 0.000 0.969 45 Q HN 0.081 8.308 8.270 -0.042 0.018 0.504 46 S N -1.413 114.222 115.700 -0.108 0.000 2.438 46 S HA 0.199 4.592 4.470 -0.128 0.000 0.227 46 S C -0.111 174.184 174.600 -0.508 0.000 1.265 46 S CA -1.269 56.838 58.200 -0.154 0.000 1.265 46 S CB 0.172 63.384 63.200 0.020 0.000 0.987 46 S HN -0.683 7.375 8.310 -0.079 0.205 0.502 47 R N 0.599 120.836 120.500 -0.438 0.000 2.052 47 R HA -0.151 3.647 4.340 -0.903 0.000 0.224 47 R C 0.888 176.892 176.300 -0.494 0.000 1.149 47 R CA 2.697 58.465 56.100 -0.553 0.000 0.962 47 R CB 0.240 30.399 30.300 -0.236 0.000 0.856 47 R HN -0.754 7.285 8.270 -0.275 0.066 0.433 48 N N -2.891 115.660 118.700 -0.249 0.000 2.309 48 N HA -0.128 4.549 4.740 -0.106 0.000 0.182 48 N C -0.122 175.321 175.510 -0.110 0.000 1.018 48 N CA 0.697 53.665 53.050 -0.136 0.000 0.876 48 N CB -0.158 38.282 38.487 -0.078 0.000 0.972 48 N HN 0.040 8.297 8.380 -0.205 0.000 0.434 49 Q N -0.889 118.828 119.800 -0.139 0.000 2.474 49 Q HA -0.085 4.247 4.340 -0.015 0.000 0.256 49 Q C -0.282 175.755 176.000 0.062 0.000 1.048 49 Q CA 0.871 56.650 55.803 -0.040 0.000 0.922 49 Q CB 0.743 29.465 28.738 -0.025 0.000 1.288 49 Q HN -0.189 7.937 8.270 -0.195 0.027 0.484 50 K N 1.859 122.322 120.400 0.105 0.000 2.448 50 K HA -0.068 4.352 4.320 0.167 0.000 0.278 50 K C -1.119 175.633 176.600 0.254 0.000 1.009 50 K CA -0.986 55.392 56.287 0.152 0.000 0.995 50 K CB -0.102 32.437 32.500 0.066 0.000 0.917 50 K HN 0.289 8.576 8.250 0.062 0.000 0.481 51 P HA 0.037 4.149 4.420 -0.514 0.000 0.272 51 P C -0.442 176.643 177.300 -0.357 0.000 1.230 51 P CA -0.164 62.770 63.100 -0.276 0.000 0.788 51 P CB 0.652 32.039 31.700 -0.521 0.000 0.949 52 R N -0.528 119.581 120.500 -0.652 0.000 2.100 52 R HA 0.051 4.235 4.340 -0.260 0.000 0.220 52 R C 0.566 176.577 176.300 -0.483 0.000 1.091 52 R CA 0.353 56.147 56.100 -0.511 0.000 0.986 52 R CB 0.818 30.799 30.300 -0.530 0.000 0.888 52 R HN 0.028 7.698 8.270 -0.999 0.000 0.444 53 G N -1.673 106.663 108.800 -0.773 0.000 2.673 53 G HA2 0.097 3.975 3.960 -0.138 0.000 0.292 53 G HA3 0.097 4.076 3.960 0.031 0.000 0.292 53 G C -2.685 172.117 174.900 -0.164 0.000 1.450 53 G CA 0.194 45.139 45.100 -0.258 0.000 0.837 53 G HN -0.751 6.773 8.290 -1.276 0.000 0.505 54 T N -1.907 112.659 114.554 0.019 0.000 2.893 54 T HA 0.622 5.154 4.350 0.019 -0.171 0.293 54 T C -1.313 173.413 174.700 0.043 0.000 1.027 54 T CA -2.006 60.106 62.100 0.019 0.000 0.988 54 T CB 2.769 71.617 68.868 -0.032 0.000 1.043 54 T HN -0.144 8.126 8.240 0.050 0.000 0.461 55 L N 3.469 124.658 121.223 -0.057 0.000 2.385 55 L HA 0.459 4.729 4.340 -0.116 0.000 0.273 55 L C -1.896 174.885 176.870 -0.148 0.000 0.990 55 L CA -0.451 54.266 54.840 -0.204 0.000 0.821 55 L CB 3.942 45.564 42.059 -0.728 0.000 1.279 55 L HN 0.578 8.781 8.230 -0.045 0.000 0.412 56 Q N 4.292 124.032 119.800 -0.101 0.000 2.304 56 Q HA -0.032 4.278 4.340 -0.050 0.000 0.260 56 Q C -0.232 175.718 176.000 -0.084 0.000 0.965 56 Q CA 1.137 56.901 55.803 -0.065 0.000 0.898 56 Q CB 0.505 29.226 28.738 -0.028 0.000 1.196 56 Q HN 0.459 8.677 8.270 -0.086 0.000 0.402 57 L N 3.170 124.346 121.223 -0.079 0.000 2.316 57 L HA 0.079 4.368 4.340 -0.086 0.000 0.207 57 L C -0.015 176.824 176.870 -0.051 0.000 1.070 57 L CA 0.397 55.185 54.840 -0.086 0.000 0.820 57 L CB 0.752 42.737 42.059 -0.124 0.000 0.992 57 L HN -0.409 7.778 8.230 -0.071 0.000 0.466 58 A N -2.449 120.358 122.820 -0.023 0.000 2.515 58 A HA -0.337 4.016 4.320 0.055 0.000 0.276 58 A C 0.794 178.388 177.584 0.017 0.000 1.104 58 A CA 1.390 53.446 52.037 0.033 0.000 0.822 58 A CB -1.097 17.950 19.000 0.078 0.000 1.016 58 A HN -0.172 7.961 8.150 -0.027 0.000 0.530 59 G N 2.893 111.702 108.800 0.015 0.000 2.140 59 G HA2 -0.419 3.549 3.960 0.013 0.000 0.211 59 G HA3 -0.419 3.547 3.960 0.009 0.000 0.211 59 G C -1.516 173.384 174.900 -0.001 0.000 1.013 59 G CA -0.004 45.102 45.100 0.009 0.000 0.705 59 G HN -0.149 8.153 8.290 0.021 0.000 0.508 60 A N -2.056 120.759 122.820 -0.009 0.000 2.269 60 A HA 0.472 4.785 4.320 -0.011 0.000 0.327 60 A C -1.728 175.853 177.584 -0.005 0.000 1.112 60 A CA -2.086 49.943 52.037 -0.014 0.000 0.865 60 A CB 1.979 20.959 19.000 -0.034 0.000 1.227 60 A HN 0.017 8.161 8.150 -0.010 0.000 0.498 61 V N 0.079 119.993 119.914 0.001 0.000 2.638 61 V HA 0.213 4.336 4.120 0.005 0.000 0.306 61 V C -1.458 174.648 176.094 0.019 0.000 1.052 61 V CA -1.478 60.828 62.300 0.008 0.000 0.885 61 V CB 3.746 35.576 31.823 0.012 0.000 0.999 61 V HN 0.124 8.315 8.190 0.001 0.000 0.424 62 I N 6.393 126.975 120.570 0.019 0.000 2.336 62 I HA 0.414 4.804 4.170 0.062 -0.183 0.292 62 I C -0.175 175.972 176.117 0.050 0.000 0.991 62 I CA -1.164 60.158 61.300 0.037 0.000 1.227 62 I CB 1.034 39.036 38.000 0.002 0.000 1.366 62 I HN 0.220 8.435 8.210 0.009 0.000 0.466 63 S N 7.267 123.016 115.700 0.081 0.000 2.542 63 S HA 0.515 5.019 4.470 0.058 0.000 0.245 63 S C -2.212 172.455 174.600 0.112 0.000 1.325 63 S CA -3.518 54.727 58.200 0.075 0.000 1.176 63 S CB 0.992 64.226 63.200 0.055 0.000 1.045 63 S HN 0.401 8.776 8.310 0.108 0.000 0.481 64 P HA 0.246 4.811 4.420 0.242 0.000 0.270 64 P C -0.670 176.695 177.300 0.108 0.000 1.242 64 P CA -0.454 62.738 63.100 0.154 0.000 0.768 64 P CB 0.453 32.227 31.700 0.124 0.000 0.820 65 S N 4.176 119.940 115.700 0.106 0.000 2.596 65 S HA -0.138 4.364 4.470 0.053 0.000 0.260 65 S C -0.186 174.447 174.600 0.056 0.000 1.336 65 S CA 0.802 59.041 58.200 0.065 0.000 0.993 65 S CB 0.877 64.107 63.200 0.051 0.000 0.923 65 S HN 0.116 8.506 8.310 0.134 0.000 0.567 66 D N -0.851 119.570 120.400 0.035 0.000 2.474 66 D HA 0.079 4.739 4.640 0.035 0.000 0.213 66 D C 0.685 176.990 176.300 0.008 0.000 1.120 66 D CA -0.038 53.978 54.000 0.026 0.000 0.836 66 D CB 0.412 41.225 40.800 0.022 0.000 1.019 66 D HN 0.157 8.544 8.370 0.028 0.000 0.507 67 E N 0.363 120.565 120.200 0.003 0.000 2.035 67 E HA -0.223 4.121 4.350 -0.009 0.000 0.204 67 E C 0.179 176.757 176.600 -0.036 0.000 1.025 67 E CA 1.658 58.052 56.400 -0.011 0.000 0.835 67 E CB 0.113 29.810 29.700 -0.005 0.000 0.764 67 E HN -0.126 8.242 8.360 0.012 0.000 0.457 68 D N -3.114 117.252 120.400 -0.057 0.000 2.326 68 D HA 0.199 4.772 4.640 -0.110 0.000 0.248 68 D C 0.959 177.198 176.300 -0.101 0.000 1.001 68 D CA -0.634 53.300 54.000 -0.111 0.000 0.961 68 D CB 1.828 42.519 40.800 -0.181 0.000 1.183 68 D HN -0.411 7.933 8.370 -0.043 0.000 0.502 69 S N -0.113 115.477 115.700 -0.182 0.000 2.359 69 S HA -0.314 4.144 4.470 -0.021 0.000 0.222 69 S C -0.312 174.324 174.600 0.060 0.000 1.038 69 S CA 2.441 60.561 58.200 -0.134 0.000 1.051 69 S CB 0.207 63.203 63.200 -0.340 0.000 0.944 69 S HN 0.384 8.552 8.310 -0.238 0.000 0.433 70 H N 0.676 119.748 119.070 0.003 0.000 2.641 70 H HA 0.173 4.786 4.556 0.096 0.000 0.295 70 H C -1.797 173.516 175.328 -0.024 0.000 1.070 70 H CA -1.614 54.456 56.048 0.036 0.000 1.257 70 H CB -1.519 28.269 29.762 0.044 0.000 1.393 70 H HN -0.296 7.644 8.280 -0.567 0.000 0.464 71 T N 1.331 115.974 114.554 0.149 0.000 3.087 71 T HA 0.242 4.516 4.350 -0.127 0.000 0.351 71 T C -2.050 172.748 174.700 0.163 0.000 1.520 71 T CA -0.254 61.859 62.100 0.021 0.000 1.111 71 T CB 2.754 71.609 68.868 -0.023 0.000 1.353 71 T HN -0.197 8.187 8.240 0.241 0.000 0.481 72 F N -0.163 119.818 119.950 0.052 0.000 2.744 72 F HA 0.484 5.035 4.527 0.039 0.000 0.311 72 F C -3.053 172.764 175.800 0.028 0.000 1.144 72 F CA -0.917 57.105 58.000 0.037 0.000 0.938 72 F CB 2.262 41.282 39.000 0.033 0.000 1.292 72 F HN -0.016 8.045 8.300 -0.398 0.000 0.444 73 T N -1.783 112.945 114.554 0.290 0.000 2.876 73 T HA 0.777 5.389 4.350 0.088 -0.209 0.289 73 T C -0.810 174.030 174.700 0.233 0.000 1.014 73 T CA -1.930 60.275 62.100 0.176 0.000 0.986 73 T CB 3.147 72.060 68.868 0.076 0.000 1.021 73 T HN -0.061 8.366 8.240 0.311 0.000 0.458 74 V N 5.018 125.050 119.914 0.197 0.000 2.293 74 V HA 0.181 4.364 4.120 0.105 0.000 0.275 74 V C -0.711 175.420 176.094 0.061 0.000 1.021 74 V CA -0.980 61.393 62.300 0.121 0.000 0.815 74 V CB 0.579 32.456 31.823 0.090 0.000 1.025 74 V HN 0.393 8.590 8.190 0.189 0.107 0.448 75 N N 8.250 126.975 118.700 0.042 0.000 2.285 75 N HA -0.072 4.695 4.740 0.045 0.000 0.262 75 N C -1.818 173.686 175.510 -0.009 0.000 1.299 75 N CA 0.767 53.832 53.050 0.026 0.000 0.930 75 N CB 1.552 40.053 38.487 0.023 0.000 1.157 75 N HN 0.261 8.669 8.380 0.047 0.000 0.532 76 A N -4.488 118.329 122.820 -0.005 0.000 2.517 76 A HA 0.280 4.580 4.320 -0.032 0.000 0.297 76 A C -0.478 177.103 177.584 -0.005 0.000 1.050 76 A CA -0.742 51.283 52.037 -0.020 0.000 0.694 76 A CB 2.067 21.047 19.000 -0.034 0.000 1.277 76 A HN -0.051 8.105 8.150 0.009 0.000 0.400 77 A N 2.033 124.850 122.820 -0.006 0.000 1.927 77 A HA -0.299 4.023 4.320 0.002 0.000 0.220 77 A C 1.153 178.739 177.584 0.003 0.000 1.185 77 A CA 2.622 54.659 52.037 0.000 0.000 0.639 77 A CB -0.203 18.798 19.000 0.001 0.000 0.820 77 A HN 0.635 8.778 8.150 -0.012 0.000 0.451 78 S N -1.466 114.236 115.700 0.003 0.000 2.343 78 S HA -0.225 4.249 4.470 0.007 0.000 0.219 78 S C 0.549 175.156 174.600 0.011 0.000 1.033 78 S CA 1.294 59.499 58.200 0.008 0.000 1.014 78 S CB 0.331 63.537 63.200 0.010 0.000 0.915 78 S HN -0.188 8.109 8.310 -0.001 0.012 0.435 79 G N -0.012 108.797 108.800 0.015 0.000 2.500 79 G HA2 -0.172 3.797 3.960 0.015 0.000 0.227 79 G HA3 -0.172 3.797 3.960 0.015 0.000 0.227 79 G C -1.994 172.924 174.900 0.031 0.000 1.157 79 G CA -0.426 44.685 45.100 0.018 0.000 0.945 79 G HN -0.298 8.001 8.290 0.015 0.000 0.518 80 E N -0.141 120.087 120.200 0.047 0.000 2.265 80 E HA 0.157 4.554 4.350 0.078 0.000 0.262 80 E C -1.853 174.825 176.600 0.130 0.000 0.889 80 E CA -1.212 55.245 56.400 0.094 0.000 0.789 80 E CB 2.046 31.828 29.700 0.136 0.000 1.221 80 E HN -0.130 8.250 8.360 0.033 0.000 0.414 81 Q N 6.053 125.936 119.800 0.137 0.000 2.235 81 Q HA 0.082 4.694 4.340 0.140 -0.188 0.256 81 Q C -1.244 174.930 176.000 0.291 0.000 0.951 81 Q CA -1.051 54.845 55.803 0.154 0.000 0.890 81 Q CB 1.866 30.638 28.738 0.057 0.000 1.279 81 Q HN 0.160 8.485 8.270 0.091 0.000 0.444 82 Y N 3.240 123.513 120.300 -0.045 0.000 2.393 82 Y HA 0.161 4.653 4.550 -0.098 0.000 0.341 82 Y C -0.974 174.848 175.900 -0.130 0.000 0.988 82 Y CA -1.331 56.720 58.100 -0.081 0.000 1.078 82 Y CB 3.123 41.552 38.460 -0.051 0.000 1.203 82 Y HN 0.235 8.555 8.280 0.268 0.120 0.453 83 K N 5.381 125.693 120.400 -0.147 0.000 2.334 83 K HA 0.296 4.520 4.320 -0.160 0.000 0.265 83 K C -1.739 174.720 176.600 -0.234 0.000 1.039 83 K CA -0.375 55.788 56.287 -0.205 0.000 0.920 83 K CB 0.687 32.994 32.500 -0.322 0.000 1.160 83 K HN 0.484 8.580 8.250 -0.257 0.000 0.451 84 L N 3.387 124.358 121.223 -0.420 0.000 2.283 84 L HA 0.763 5.175 4.340 -0.275 -0.237 0.259 84 L C -1.778 174.681 176.870 -0.685 0.000 1.027 84 L CA -2.290 52.201 54.840 -0.581 0.000 0.828 84 L CB 4.132 45.662 42.059 -0.881 0.000 1.380 84 L HN -0.194 7.697 8.230 -0.566 0.000 0.425 85 R N -1.232 119.004 120.500 -0.441 0.000 2.502 85 R HA 0.267 4.389 4.340 -0.364 0.000 0.298 85 R C -1.728 174.559 176.300 -0.022 0.000 1.018 85 R CA -1.561 54.371 56.100 -0.279 0.000 0.899 85 R CB 3.093 33.213 30.300 -0.300 0.000 1.181 85 R HN 0.386 8.526 8.270 -0.336 -0.072 0.444 86 A N 5.704 128.637 122.820 0.188 0.000 2.429 86 A HA -0.091 4.427 4.320 0.330 0.000 0.242 86 A C 0.266 177.982 177.584 0.219 0.000 1.088 86 A CA 0.259 52.482 52.037 0.310 0.000 0.784 86 A CB 0.401 19.637 19.000 0.394 0.000 1.038 86 A HN 0.437 8.723 8.150 0.227 0.000 0.501 87 T N -1.880 112.808 114.554 0.223 0.000 2.746 87 T HA -0.223 4.276 4.350 0.250 0.000 0.267 87 T C -0.564 174.128 174.700 -0.013 0.000 1.039 87 T CA 2.585 64.786 62.100 0.168 0.000 1.142 87 T CB 0.261 69.227 68.868 0.163 0.000 0.866 87 T HN 0.183 8.601 8.240 0.298 0.000 0.444 88 D N -4.205 116.026 120.400 -0.281 0.000 2.752 88 D HA 0.182 4.079 4.640 -1.238 0.000 0.313 88 D C -0.280 175.311 176.300 -1.182 0.000 1.225 88 D CA -0.768 52.729 54.000 -0.838 0.000 0.976 88 D CB 1.394 42.036 40.800 -0.262 0.000 1.443 88 D HN -0.760 7.534 8.370 -0.127 0.000 0.515 89 A N -1.213 121.111 122.820 -0.827 0.000 2.066 89 A HA -0.171 4.234 4.320 0.142 0.000 0.218 89 A C 1.191 178.769 177.584 -0.010 0.000 1.157 89 A CA 2.545 54.546 52.037 -0.060 0.000 0.670 89 A CB 0.185 19.345 19.000 0.267 0.000 0.804 89 A HN 0.316 8.177 8.150 -0.482 0.000 0.453 90 K N -2.232 118.138 120.400 -0.050 0.000 2.137 90 K HA -0.150 4.182 4.320 0.020 0.000 0.202 90 K C 1.874 178.485 176.600 0.019 0.000 1.052 90 K CA 2.518 58.803 56.287 -0.003 0.000 0.961 90 K CB -0.436 32.056 32.500 -0.013 0.000 0.741 90 K HN 0.078 8.226 8.250 -0.110 0.036 0.452 91 E N -0.048 120.160 120.200 0.014 0.000 2.274 91 E HA -0.237 4.150 4.350 0.062 0.000 0.194 91 E C 1.603 178.338 176.600 0.225 0.000 0.996 91 E CA 2.264 58.727 56.400 0.104 0.000 0.840 91 E CB -0.566 29.220 29.700 0.143 0.000 0.772 91 E HN 0.277 8.608 8.360 -0.048 0.000 0.491 92 R N -0.844 119.758 120.500 0.170 0.000 2.073 92 R HA -0.334 4.202 4.340 0.327 0.000 0.234 92 R C 2.062 178.440 176.300 0.129 0.000 1.134 92 R CA 3.604 59.836 56.100 0.220 0.000 0.952 92 R CB -0.416 30.017 30.300 0.222 0.000 0.850 92 R HN -0.591 7.688 8.270 0.076 0.036 0.433 93 Q N -3.757 116.101 119.800 0.095 0.000 2.224 93 Q HA -0.272 4.085 4.340 0.027 0.000 0.203 93 Q C 2.515 178.528 176.000 0.020 0.000 0.970 93 Q CA 3.040 58.871 55.803 0.046 0.000 0.865 93 Q CB -0.491 28.272 28.738 0.042 0.000 0.922 93 Q HN -0.004 8.324 8.270 0.096 0.000 0.445 94 H N 2.350 121.387 119.070 -0.056 0.000 2.276 94 H HA -0.295 4.175 4.556 -0.143 0.000 0.301 94 H C 1.474 176.682 175.328 -0.200 0.000 1.073 94 H CA 3.951 59.908 56.048 -0.152 0.000 1.311 94 H CB 0.059 29.693 29.762 -0.213 0.000 1.379 94 H HN -0.729 7.512 8.280 0.160 0.135 0.494 95 W N -1.981 119.219 121.300 -0.167 0.000 2.352 95 W HA -0.442 4.028 4.660 -0.317 0.000 0.322 95 W C 2.309 178.566 176.519 -0.437 0.000 1.208 95 W CA 4.207 61.347 57.345 -0.341 0.000 1.286 95 W CB 0.081 29.284 29.460 -0.429 0.000 1.167 95 W HN -0.345 7.944 8.180 0.182 0.000 0.469 96 V N -2.080 117.704 119.914 -0.216 0.000 2.233 96 V HA -0.748 3.193 4.120 -0.298 0.000 0.252 96 V C 1.999 178.009 176.094 -0.141 0.000 1.063 96 V CA 5.488 67.656 62.300 -0.220 0.000 1.032 96 V CB -0.308 31.434 31.823 -0.135 0.000 0.645 96 V HN -0.177 7.894 8.190 -0.199 0.000 0.446 97 S N -1.660 113.958 115.700 -0.136 0.000 2.344 97 S HA -0.412 4.000 4.470 -0.095 0.000 0.217 97 S C 1.786 176.281 174.600 -0.175 0.000 1.033 97 S CA 3.803 61.922 58.200 -0.134 0.000 1.017 97 S CB -0.037 63.086 63.200 -0.129 0.000 0.941 97 S HN -0.552 7.682 8.310 -0.126 0.000 0.430 98 R N 0.297 120.624 120.500 -0.288 0.000 2.136 98 R HA -0.398 3.768 4.340 -0.289 0.000 0.242 98 R C 2.796 178.986 176.300 -0.183 0.000 1.131 98 R CA 2.815 58.724 56.100 -0.318 0.000 0.937 98 R CB -0.578 29.384 30.300 -0.564 0.000 0.863 98 R HN -0.139 7.908 8.270 -0.372 0.000 0.435 99 L N -1.317 119.831 121.223 -0.126 0.000 1.970 99 L HA -0.349 3.958 4.340 -0.055 0.000 0.212 99 L C 2.571 179.400 176.870 -0.068 0.000 1.071 99 L CA 3.229 58.031 54.840 -0.063 0.000 0.751 99 L CB -0.609 41.436 42.059 -0.024 0.000 0.889 99 L HN 0.435 8.585 8.230 -0.134 0.000 0.432 100 Q N -2.444 117.314 119.800 -0.070 0.000 2.290 100 Q HA -0.424 3.896 4.340 -0.034 0.000 0.211 100 Q C 2.799 178.779 176.000 -0.033 0.000 0.991 100 Q CA 3.147 58.922 55.803 -0.046 0.000 0.893 100 Q CB -0.100 28.610 28.738 -0.047 0.000 0.913 100 Q HN 0.044 8.262 8.270 -0.087 0.000 0.428 101 I N -2.533 118.007 120.570 -0.051 0.000 2.585 101 I HA -0.210 3.958 4.170 -0.004 0.000 0.254 101 I C 1.261 177.388 176.117 0.017 0.000 1.129 101 I CA 3.031 64.313 61.300 -0.029 0.000 1.455 101 I CB 0.247 38.198 38.000 -0.081 0.000 1.111 101 I HN -0.127 7.872 8.210 -0.080 0.163 0.433 102 C N 0.322 119.604 119.300 -0.029 0.000 2.440 102 C HA -0.348 4.147 4.460 0.058 0.000 0.278 102 C C 2.154 177.104 174.990 -0.067 0.000 1.295 102 C CA 2.768 61.756 59.018 -0.051 0.000 1.738 102 C CB -0.437 27.212 27.740 -0.151 0.000 1.987 102 C HN 0.129 8.212 8.230 -0.066 0.107 0.492 103 T N 1.098 115.625 114.554 -0.045 0.000 2.867 103 T HA -0.301 4.016 4.350 -0.055 0.000 0.268 103 T C 1.469 176.195 174.700 0.044 0.000 1.057 103 T CA 3.826 65.912 62.100 -0.022 0.000 1.136 103 T CB -0.240 68.614 68.868 -0.023 0.000 0.874 103 T HN 0.326 8.539 8.240 -0.044 0.000 0.466 104 Q N 1.340 121.180 119.800 0.066 0.000 2.084 104 Q HA -0.187 4.189 4.340 0.059 0.000 0.194 104 Q C 1.910 177.991 176.000 0.135 0.000 0.969 104 Q CA 3.208 59.060 55.803 0.082 0.000 0.829 104 Q CB -0.034 28.743 28.738 0.064 0.000 0.904 104 Q HN -0.561 7.629 8.270 0.053 0.112 0.464 105 H N -0.260 118.853 119.070 0.073 0.000 2.501 105 H HA -0.363 4.221 4.556 0.047 0.000 0.296 105 H C 2.518 177.924 175.328 0.129 0.000 1.115 105 H CA 3.614 59.718 56.048 0.093 0.000 1.242 105 H CB 0.023 29.851 29.762 0.110 0.000 1.363 105 H HN 0.257 8.580 8.280 0.242 0.102 0.537 106 H N -2.725 116.352 119.070 0.013 0.000 2.316 106 H HA 0.039 4.551 4.556 -0.073 0.000 0.314 106 H C 1.814 177.117 175.328 -0.042 0.000 1.057 106 H CA 2.226 58.256 56.048 -0.031 0.000 1.402 106 H CB 0.971 30.738 29.762 0.008 0.000 1.443 106 H HN -0.672 7.753 8.280 0.330 0.053 0.559 107 T N 0.183 114.812 114.554 0.125 0.000 2.751 107 T HA -0.494 3.885 4.350 0.049 0.000 0.268 107 T C 1.371 176.077 174.700 0.010 0.000 1.045 107 T CA 3.811 65.942 62.100 0.052 0.000 1.142 107 T CB 0.167 69.059 68.868 0.041 0.000 0.851 107 T HN -0.457 7.881 8.240 0.163 0.000 0.474 108 E N -1.014 119.184 120.200 -0.004 0.000 2.086 108 E HA -0.170 4.168 4.350 -0.021 0.000 0.190 108 E C 0.587 177.142 176.600 -0.075 0.000 0.975 108 E CA 1.827 58.207 56.400 -0.034 0.000 0.813 108 E CB 0.398 30.079 29.700 -0.031 0.000 0.768 108 E HN -0.105 8.235 8.360 0.016 0.030 0.457 109 A N -1.700 121.042 122.820 -0.129 0.000 1.933 109 A HA -0.148 4.074 4.320 -0.164 0.000 0.218 109 A C 1.056 178.574 177.584 -0.111 0.000 1.175 109 A CA 1.451 53.386 52.037 -0.169 0.000 0.628 109 A CB -0.117 18.714 19.000 -0.282 0.000 0.814 109 A HN -0.733 7.244 8.150 -0.133 0.093 0.444 110 I N -0.610 119.912 120.570 -0.080 0.000 2.671 110 I HA -0.414 3.720 4.170 -0.059 0.000 0.285 110 I C -0.508 175.586 176.117 -0.039 0.000 1.148 110 I CA 1.676 62.945 61.300 -0.050 0.000 1.386 110 I CB -1.367 36.620 38.000 -0.022 0.000 1.406 110 I HN -0.291 7.860 8.210 -0.070 0.016 0.540 111 G N 6.283 115.060 108.800 -0.038 0.000 3.400 111 G HA2 0.146 4.092 3.960 -0.023 0.000 0.167 111 G HA3 0.146 4.086 3.960 -0.033 0.000 0.167 111 G C -1.758 173.128 174.900 -0.024 0.000 1.196 111 G CA -0.234 44.848 45.100 -0.029 0.000 1.174 111 G HN -0.267 7.997 8.290 -0.043 0.000 0.681 112 K N 1.531 121.916 120.400 -0.024 0.000 2.513 112 K HA -0.283 4.028 4.320 -0.016 0.000 0.275 112 K C -0.791 175.798 176.600 -0.018 0.000 1.025 112 K CA 0.370 56.645 56.287 -0.019 0.000 1.125 112 K CB 0.393 32.882 32.500 -0.019 0.000 0.843 112 K HN -0.052 8.182 8.250 -0.026 0.000 0.486 113 N N 3.467 122.159 118.700 -0.014 0.000 2.469 113 N HA 0.039 4.770 4.740 -0.014 0.000 0.239 113 N C -0.604 174.899 175.510 -0.010 0.000 1.053 113 N CA -0.129 52.914 53.050 -0.012 0.000 0.937 113 N CB 0.051 38.533 38.487 -0.009 0.000 1.163 113 N HN 0.207 8.580 8.380 -0.012 0.000 0.509 114 N N 5.208 123.901 118.700 -0.012 0.000 2.949 114 N HA 0.197 4.932 4.740 -0.008 0.000 0.243 114 N C -0.168 175.337 175.510 -0.008 0.000 1.113 114 N CA -0.541 52.503 53.050 -0.010 0.000 0.980 114 N CB -0.303 38.177 38.487 -0.012 0.000 1.256 114 N HN 0.217 8.588 8.380 -0.014 0.000 0.508 115 S N 2.920 118.616 115.700 -0.005 0.000 2.368 115 S HA -0.194 4.274 4.470 -0.003 0.000 0.226 115 S C 0.237 174.835 174.600 -0.003 0.000 1.044 115 S CA 1.804 60.002 58.200 -0.003 0.000 1.062 115 S CB 0.427 63.626 63.200 -0.002 0.000 0.931 115 S HN 0.102 8.408 8.310 -0.005 0.000 0.440 116 G N 0.112 108.910 108.800 -0.003 0.000 2.698 116 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.360 116 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.360 116 G C -1.798 173.102 174.900 -0.001 0.000 1.005 116 G CA -0.613 44.485 45.100 -0.002 0.000 1.293 116 G HN -0.125 8.163 8.290 -0.003 0.000 0.590 117 P HA 0.012 4.431 4.420 -0.001 0.000 0.239 117 P C -1.375 175.925 177.300 -0.000 0.000 1.184 117 P CA 0.183 63.282 63.100 -0.001 0.000 0.760 117 P CB 0.530 32.230 31.700 -0.001 0.000 0.884 118 S N 0.421 116.121 115.700 -0.000 0.000 2.619 118 S HA 0.195 4.665 4.470 0.000 0.000 0.280 118 S C -0.851 173.749 174.600 0.001 0.000 1.150 118 S CA -0.603 57.597 58.200 0.000 0.000 0.978 118 S CB 1.792 64.992 63.200 -0.000 0.000 1.041 118 S HN -0.494 7.703 8.310 -0.001 0.113 0.485 119 S N 3.680 119.381 115.700 0.001 0.000 2.732 119 S HA 0.200 4.672 4.470 0.002 0.000 0.293 119 S C 0.489 175.091 174.600 0.002 0.000 1.159 119 S CA -0.069 58.132 58.200 0.002 0.000 0.847 119 S CB 1.298 64.499 63.200 0.003 0.000 1.169 119 S HN -0.025 8.286 8.310 0.001 0.000 0.501 120 G N 0.000 108.802 108.800 0.003 0.000 5.446 120 G HA2 0.000 nan 3.960 nan 0.000 0.244 120 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 120 G CA 0.000 45.102 45.100 0.003 0.000 0.502 120 G HN 0.000 8.292 8.290 0.004 0.000 0.925