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 2krt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSQANEDFK KIVNNIRLKD TFDFKLAAFP NQNYDQLLPS QIYKNYYQGI DATA SEQUENCE EIQQHKYQNE LDIKIINFLY PDGDFGSANK NGTLKLSLML TDKKNNQVYY DATA SEQUENCE KLLEVSGFKS NPYLEHHHHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.464 4.480 -0.027 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 L N 3.606 124.803 121.223 -0.044 0.000 3.092 2 L HA -0.129 4.175 4.340 -0.060 0.000 0.617 2 L C -1.621 175.209 176.870 -0.067 0.000 1.006 2 L CA 0.383 55.193 54.840 -0.050 0.000 1.302 2 L CB -0.021 42.023 42.059 -0.025 0.000 1.573 2 L HN 0.192 8.395 8.230 -0.045 0.000 0.771 3 S N 3.268 118.903 115.700 -0.108 0.000 2.775 3 S HA 0.157 4.570 4.470 -0.095 0.000 0.277 3 S C -0.420 174.047 174.600 -0.222 0.000 1.156 3 S CA -0.054 58.068 58.200 -0.130 0.000 1.081 3 S CB 0.377 63.505 63.200 -0.119 0.000 1.054 3 S HN -0.233 7.999 8.310 -0.130 0.000 0.482 4 Q N 6.936 126.612 119.800 -0.207 0.000 2.819 4 Q HA 0.150 4.098 4.340 -0.654 0.000 0.392 4 Q C -1.250 174.575 176.000 -0.292 0.000 1.088 4 Q CA -1.012 54.569 55.803 -0.369 0.000 1.062 4 Q CB -0.847 27.815 28.738 -0.126 0.000 1.369 4 Q HN 0.273 8.471 8.270 -0.119 0.000 0.434 5 A N 0.036 122.689 122.820 -0.278 0.000 2.271 5 A HA 0.220 4.561 4.320 0.035 0.000 0.288 5 A C 0.226 177.815 177.584 0.008 0.000 1.094 5 A CA -1.314 50.678 52.037 -0.075 0.000 0.828 5 A CB 2.014 20.977 19.000 -0.061 0.000 1.091 5 A HN -0.533 7.515 8.150 -0.316 -0.088 0.493 6 N N 0.622 119.427 118.700 0.176 0.000 2.104 6 N HA -0.410 4.662 4.740 0.553 0.000 0.190 6 N C 1.840 177.439 175.510 0.150 0.000 1.024 6 N CA 4.047 57.255 53.050 0.263 0.000 0.853 6 N CB -0.262 38.300 38.487 0.125 0.000 1.008 6 N HN 0.448 8.903 8.380 0.124 0.000 0.424 7 E N -1.561 118.665 120.200 0.043 0.000 2.110 7 E HA -0.281 4.079 4.350 0.017 0.000 0.193 7 E C 1.977 178.556 176.600 -0.035 0.000 0.988 7 E CA 2.855 59.257 56.400 0.004 0.000 0.804 7 E CB -0.665 29.027 29.700 -0.013 0.000 0.745 7 E HN 0.646 9.024 8.360 0.031 0.000 0.458 8 D N 0.677 121.005 120.400 -0.121 0.000 2.117 8 D HA -0.219 4.331 4.640 -0.150 0.000 0.198 8 D C 2.350 178.519 176.300 -0.218 0.000 0.982 8 D CA 3.036 56.903 54.000 -0.222 0.000 0.828 8 D CB -0.250 40.333 40.800 -0.361 0.000 0.967 8 D HN -0.548 7.627 8.370 -0.131 0.116 0.464 9 F N -0.981 118.931 119.950 -0.064 0.000 2.069 9 F HA -0.424 4.064 4.527 -0.064 0.000 0.298 9 F C 1.831 177.586 175.800 -0.075 0.000 1.113 9 F CA 3.676 61.635 58.000 -0.068 0.000 1.214 9 F CB -0.473 38.486 39.000 -0.068 0.000 0.978 9 F HN -0.276 7.867 8.300 -0.262 0.000 0.474 10 K N -1.922 118.540 120.400 0.104 0.000 2.097 10 K HA -0.378 3.919 4.320 -0.039 0.000 0.205 10 K C 2.028 178.636 176.600 0.012 0.000 1.050 10 K CA 2.995 59.284 56.287 0.004 0.000 0.938 10 K CB -0.491 31.992 32.500 -0.028 0.000 0.718 10 K HN -0.568 7.765 8.250 0.138 0.000 0.442 11 K N 0.689 121.090 120.400 0.002 0.000 2.063 11 K HA -0.258 4.066 4.320 0.007 0.000 0.208 11 K C 2.372 178.974 176.600 0.002 0.000 1.048 11 K CA 2.741 59.024 56.287 -0.006 0.000 0.928 11 K CB -0.245 32.234 32.500 -0.036 0.000 0.713 11 K HN -0.183 7.876 8.250 -0.005 0.188 0.442 12 I N -1.950 118.616 120.570 -0.006 0.000 2.208 12 I HA -0.462 3.712 4.170 0.007 0.000 0.245 12 I C 1.322 177.470 176.117 0.052 0.000 1.097 12 I CA 3.413 64.722 61.300 0.015 0.000 1.363 12 I CB 0.008 38.014 38.000 0.011 0.000 1.051 12 I HN -0.033 8.163 8.210 -0.023 0.000 0.413 13 V N -2.805 117.142 119.914 0.055 0.000 2.358 13 V HA -0.408 3.759 4.120 0.077 0.000 0.246 13 V C 2.128 178.276 176.094 0.090 0.000 1.047 13 V CA 3.698 66.042 62.300 0.074 0.000 1.035 13 V CB -0.178 31.684 31.823 0.065 0.000 0.658 13 V HN -0.754 7.376 8.190 0.044 0.087 0.452 14 N N -2.741 116.005 118.700 0.077 0.000 2.463 14 N HA -0.131 4.668 4.740 0.097 0.000 0.181 14 N C -0.052 175.498 175.510 0.068 0.000 1.078 14 N CA 2.333 55.431 53.050 0.080 0.000 0.902 14 N CB 0.357 38.885 38.487 0.069 0.000 0.970 14 N HN -0.144 8.270 8.380 0.058 0.000 0.451 15 N N -1.694 117.042 118.700 0.061 0.000 2.320 15 N HA 0.128 4.898 4.740 0.051 0.000 0.237 15 N C -1.591 173.967 175.510 0.080 0.000 1.129 15 N CA -0.239 52.844 53.050 0.056 0.000 0.854 15 N CB 1.083 39.591 38.487 0.035 0.000 1.083 15 N HN -0.498 7.766 8.380 0.057 0.150 0.504 16 I N 0.611 121.247 120.570 0.110 0.000 2.441 16 I HA -0.225 4.052 4.170 0.179 0.000 0.287 16 I C -0.736 175.495 176.117 0.191 0.000 1.049 16 I CA 0.726 62.130 61.300 0.173 0.000 1.381 16 I CB 0.055 38.162 38.000 0.179 0.000 1.409 16 I HN -0.962 7.225 8.210 0.102 0.084 0.523 17 R N 6.526 127.130 120.500 0.173 0.000 2.771 17 R HA 0.326 4.693 4.340 0.046 0.000 0.274 17 R C -0.417 175.736 176.300 -0.245 0.000 0.987 17 R CA -1.836 54.273 56.100 0.015 0.000 0.908 17 R CB 3.194 33.469 30.300 -0.042 0.000 1.213 17 R HN -0.476 7.913 8.270 0.199 0.000 0.468 18 L N 1.225 122.162 121.223 -0.477 0.000 2.675 18 L HA 0.243 3.653 4.340 -1.770 -0.132 0.238 18 L C 0.531 176.995 176.870 -0.677 0.000 1.155 18 L CA 1.744 56.051 54.840 -0.889 0.000 0.881 18 L CB -0.625 41.085 42.059 -0.582 0.000 1.008 18 L HN 0.549 8.600 8.230 -0.300 0.000 0.443 19 K N -2.467 117.681 120.400 -0.420 0.000 2.665 19 K HA -0.053 4.163 4.320 -0.174 0.000 0.197 19 K C 0.100 176.588 176.600 -0.186 0.000 1.463 19 K CA 1.054 57.204 56.287 -0.228 0.000 1.107 19 K CB 0.300 32.726 32.500 -0.123 0.000 1.584 19 K HN -0.474 7.467 8.250 -0.343 0.103 0.558 20 D N -2.344 117.948 120.400 -0.181 0.000 2.117 20 D HA -0.110 4.361 4.640 -0.282 0.000 0.198 20 D C 1.226 177.381 176.300 -0.242 0.000 0.982 20 D CA 2.299 56.172 54.000 -0.210 0.000 0.828 20 D CB -0.060 40.679 40.800 -0.103 0.000 0.967 20 D HN -0.149 8.121 8.370 -0.166 0.000 0.464 21 T N -0.569 113.966 114.554 -0.032 0.000 3.056 21 T HA 0.082 4.550 4.350 0.197 0.000 0.243 21 T C -1.587 173.322 174.700 0.349 0.000 0.995 21 T CA 2.690 64.906 62.100 0.194 0.000 1.091 21 T CB 2.774 71.822 68.868 0.300 0.000 0.990 21 T HN -0.297 7.806 8.240 -0.055 0.104 0.464 22 F N -2.892 117.107 119.950 0.082 0.000 2.588 22 F HA 0.788 5.658 4.527 0.147 -0.254 0.318 22 F C -2.946 172.956 175.800 0.171 0.000 1.155 22 F CA -2.800 55.280 58.000 0.133 0.000 0.967 22 F CB 2.550 41.630 39.000 0.134 0.000 1.236 22 F HN -0.371 7.918 8.300 -0.019 0.000 0.455 23 D N 3.785 124.273 120.400 0.146 0.000 2.380 23 D HA 0.417 5.204 4.640 0.001 -0.147 0.230 23 D C -0.416 176.026 176.300 0.237 0.000 1.154 23 D CA -1.563 52.500 54.000 0.104 0.000 0.859 23 D CB 1.883 42.745 40.800 0.104 0.000 1.045 23 D HN -0.266 8.239 8.370 0.224 0.000 0.495 24 F N 3.474 123.506 119.950 0.136 0.000 2.368 24 F HA 1.001 5.939 4.527 0.303 -0.229 0.315 24 F C -1.005 174.936 175.800 0.234 0.000 1.145 24 F CA -2.540 55.621 58.000 0.268 0.000 1.095 24 F CB 2.253 41.478 39.000 0.376 0.000 1.286 24 F HN -0.377 8.119 8.300 0.327 0.000 0.530 25 K N 0.479 121.053 120.400 0.290 0.000 2.550 25 K HA 0.221 4.687 4.320 0.013 -0.138 0.252 25 K C -1.988 174.781 176.600 0.281 0.000 0.943 25 K CA -0.956 55.426 56.287 0.159 0.000 0.806 25 K CB 4.057 36.623 32.500 0.111 0.000 1.289 25 K HN 0.005 8.532 8.250 0.462 0.000 0.435 26 L N 3.976 125.374 121.223 0.292 0.000 2.326 26 L HA 0.356 4.903 4.340 0.344 0.000 0.278 26 L C 1.810 178.806 176.870 0.210 0.000 1.092 26 L CA -1.339 53.701 54.840 0.333 0.000 0.810 26 L CB -0.459 41.889 42.059 0.481 0.000 1.153 26 L HN 0.377 8.753 8.230 0.243 0.000 0.439 27 A N 7.744 130.651 122.820 0.144 0.000 1.948 27 A HA -0.254 4.098 4.320 0.053 0.000 0.220 27 A C 0.429 178.000 177.584 -0.021 0.000 1.177 27 A CA 2.847 54.916 52.037 0.053 0.000 0.636 27 A CB -0.261 18.753 19.000 0.023 0.000 0.815 27 A HN 0.490 8.743 8.150 0.171 0.000 0.449 28 A N -2.857 119.903 122.820 -0.099 0.000 2.178 28 A HA -0.070 4.102 4.320 -0.246 0.000 0.211 28 A C -0.288 176.962 177.584 -0.556 0.000 1.157 28 A CA 0.551 52.372 52.037 -0.360 0.000 0.780 28 A CB 1.044 19.726 19.000 -0.530 0.000 0.828 28 A HN -0.634 7.696 8.150 -0.021 -0.192 0.476 29 F N -1.529 118.447 119.950 0.044 0.000 2.453 29 F HA 0.371 4.910 4.527 0.020 0.000 0.358 29 F C -1.694 174.119 175.800 0.021 0.000 1.129 29 F CA -3.713 54.304 58.000 0.029 0.000 1.200 29 F CB 0.820 39.839 39.000 0.032 0.000 1.431 29 F HN -0.715 7.460 8.300 0.083 0.174 0.503 30 P HA -0.015 4.454 4.420 0.082 0.000 0.225 30 P C -0.534 176.806 177.300 0.066 0.000 1.156 30 P CA 1.128 64.276 63.100 0.080 0.000 0.787 30 P CB 0.359 32.085 31.700 0.042 0.000 0.802 31 N N -1.655 117.092 118.700 0.078 0.000 2.458 31 N HA 0.125 4.873 4.740 0.014 0.000 0.274 31 N C -1.145 174.377 175.510 0.020 0.000 1.242 31 N CA -0.576 52.496 53.050 0.037 0.000 0.904 31 N CB 0.230 38.735 38.487 0.030 0.000 1.206 31 N HN 0.083 8.500 8.380 0.114 0.031 0.510 32 Q N 0.793 120.611 119.800 0.031 0.000 2.392 32 Q HA -0.091 4.225 4.340 -0.040 0.000 0.262 32 Q C -1.303 174.602 176.000 -0.157 0.000 1.003 32 Q CA 0.080 55.858 55.803 -0.042 0.000 0.888 32 Q CB 0.671 29.402 28.738 -0.010 0.000 1.260 32 Q HN -0.485 7.747 8.270 0.063 0.076 0.435 33 N N 1.924 120.500 118.700 -0.206 0.000 2.504 33 N HA 0.225 4.688 4.740 -0.462 0.000 0.280 33 N C -0.277 175.054 175.510 -0.298 0.000 1.052 33 N CA -0.528 52.319 53.050 -0.339 0.000 0.887 33 N CB 1.636 39.948 38.487 -0.292 0.000 1.323 33 N HN 0.272 8.543 8.380 -0.180 0.000 0.509 34 Y N 1.629 121.850 120.300 -0.133 0.000 2.569 34 Y HA -0.347 4.315 4.550 0.185 0.000 0.293 34 Y C -0.325 175.541 175.900 -0.057 0.000 1.144 34 Y CA 1.171 59.288 58.100 0.028 0.000 1.321 34 Y CB -0.840 37.687 38.460 0.111 0.000 0.982 34 Y HN 0.479 8.319 8.280 -0.733 0.000 0.558 35 D N -5.506 114.749 120.400 -0.241 0.000 2.328 35 D HA -0.175 4.546 4.640 -0.088 -0.134 0.226 35 D C 0.193 176.445 176.300 -0.080 0.000 1.066 35 D CA 0.810 54.722 54.000 -0.147 0.000 0.861 35 D CB -1.094 39.573 40.800 -0.222 0.000 0.912 35 D HN -0.062 7.901 8.370 -0.568 0.067 0.521 36 Q N -5.124 114.650 119.800 -0.044 0.000 2.225 36 Q HA 0.119 4.453 4.340 -0.010 0.000 0.230 36 Q C -0.117 175.882 176.000 -0.002 0.000 0.729 36 Q CA -0.262 55.525 55.803 -0.027 0.000 0.918 36 Q CB 1.780 30.477 28.738 -0.069 0.000 1.262 36 Q HN -0.462 7.697 8.270 -0.037 0.089 0.473 37 L N 2.637 123.853 121.223 -0.012 0.000 2.513 37 L HA -0.131 4.106 4.340 -0.170 0.000 0.272 37 L C -0.386 176.494 176.870 0.016 0.000 1.187 37 L CA 0.849 55.638 54.840 -0.084 0.000 0.895 37 L CB -0.004 41.941 42.059 -0.190 0.000 1.147 37 L HN -0.577 7.644 8.230 -0.015 0.000 0.483 38 L N 3.999 125.189 121.223 -0.055 0.000 2.426 38 L HA 0.086 4.445 4.340 0.033 0.000 0.271 38 L C 0.128 176.918 176.870 -0.133 0.000 1.169 38 L CA -1.573 53.247 54.840 -0.034 0.000 0.836 38 L CB -0.306 41.740 42.059 -0.023 0.000 1.112 38 L HN 0.006 8.177 8.230 -0.099 0.000 0.465 39 P HA -0.326 3.711 4.420 -0.638 0.000 0.214 39 P C 1.586 178.773 177.300 -0.189 0.000 1.169 39 P CA 3.260 66.173 63.100 -0.312 0.000 0.908 39 P CB 0.005 31.642 31.700 -0.105 0.000 0.791 40 S N -5.345 110.331 115.700 -0.039 0.000 2.419 40 S HA -0.380 4.087 4.470 -0.005 0.000 0.235 40 S C 2.130 176.754 174.600 0.039 0.000 1.019 40 S CA 2.997 61.204 58.200 0.011 0.000 0.982 40 S CB -0.250 62.971 63.200 0.036 0.000 0.789 40 S HN 0.315 8.628 8.310 0.005 0.000 0.490 41 Q N 0.238 120.036 119.800 -0.004 0.000 2.096 41 Q HA -0.247 4.167 4.340 0.123 0.000 0.197 41 Q C 2.533 178.568 176.000 0.057 0.000 0.964 41 Q CA 2.321 58.154 55.803 0.050 0.000 0.838 41 Q CB -0.110 28.623 28.738 -0.007 0.000 0.906 41 Q HN -0.578 7.538 8.270 -0.043 0.128 0.444 42 I N 0.454 120.946 120.570 -0.130 0.000 2.226 42 I HA -0.488 3.665 4.170 -0.028 0.000 0.245 42 I C 1.692 177.688 176.117 -0.201 0.000 1.100 42 I CA 3.669 64.843 61.300 -0.209 0.000 1.374 42 I CB -0.061 37.633 38.000 -0.509 0.000 1.057 42 I HN -0.076 8.013 8.210 -0.201 0.000 0.413 43 Y N -0.030 120.047 120.300 -0.372 0.000 2.298 43 Y HA -0.461 4.088 4.550 -0.002 0.000 0.287 43 Y C 1.000 176.938 175.900 0.064 0.000 1.164 43 Y CA 3.755 61.757 58.100 -0.163 0.000 1.229 43 Y CB -0.141 38.186 38.460 -0.222 0.000 0.977 43 Y HN -0.080 8.093 8.280 -0.179 0.000 0.538 44 K N -4.049 116.416 120.400 0.108 0.000 2.519 44 K HA -0.297 4.094 4.320 0.118 0.000 0.196 44 K C 1.105 177.831 176.600 0.210 0.000 1.041 44 K CA 1.509 57.885 56.287 0.148 0.000 0.954 44 K CB -1.205 31.401 32.500 0.177 0.000 0.774 44 K HN -0.554 7.639 8.250 0.147 0.145 0.480 45 N N -2.511 116.344 118.700 0.259 0.000 2.220 45 N HA 0.247 5.103 4.740 0.194 0.000 0.195 45 N C 0.724 176.418 175.510 0.307 0.000 1.123 45 N CA 0.783 53.993 53.050 0.265 0.000 0.874 45 N CB 2.119 40.784 38.487 0.296 0.000 0.995 45 N HN -0.403 8.022 8.380 0.233 0.095 0.498 46 Y N -0.287 120.060 120.300 0.078 0.000 2.333 46 Y HA -0.363 4.266 4.550 0.130 0.000 0.290 46 Y C 0.140 176.068 175.900 0.047 0.000 1.144 46 Y CA 1.224 59.361 58.100 0.062 0.000 1.228 46 Y CB -1.212 37.219 38.460 -0.047 0.000 0.985 46 Y HN -0.739 7.923 8.280 0.637 0.000 0.542 47 Y N -1.588 118.436 120.300 -0.460 0.000 2.397 47 Y HA -0.140 4.157 4.550 -0.422 0.000 0.292 47 Y C 0.839 176.643 175.900 -0.160 0.000 1.115 47 Y CA 1.293 59.143 58.100 -0.417 0.000 1.208 47 Y CB 0.559 38.719 38.460 -0.499 0.000 1.046 47 Y HN -0.423 7.751 8.280 -0.142 0.021 0.552 48 Q N -2.474 117.274 119.800 -0.086 0.000 2.230 48 Q HA -0.107 4.114 4.340 -0.199 0.000 0.202 48 Q C 0.239 176.172 176.000 -0.110 0.000 0.963 48 Q CA 0.704 56.444 55.803 -0.105 0.000 0.866 48 Q CB 0.855 29.603 28.738 0.017 0.000 0.931 48 Q HN -0.079 8.124 8.270 0.056 0.101 0.452 49 G N -1.273 107.502 108.800 -0.042 0.000 2.435 49 G HA2 -0.206 3.731 3.960 -0.038 0.000 0.603 49 G HA3 -0.206 3.739 3.960 -0.025 0.000 0.603 49 G C -2.847 172.113 174.900 0.100 0.000 1.496 49 G CA -0.287 44.809 45.100 -0.006 0.000 0.896 49 G HN -0.069 8.205 8.290 0.005 0.018 0.657 50 I N 1.902 122.544 120.570 0.119 0.000 2.499 50 I HA 0.558 5.071 4.170 0.260 -0.187 0.288 50 I C -1.039 175.188 176.117 0.183 0.000 1.048 50 I CA -1.723 59.704 61.300 0.211 0.000 1.062 50 I CB 3.667 41.821 38.000 0.257 0.000 1.238 50 I HN 0.103 8.356 8.210 0.071 0.000 0.426 51 E N 6.546 126.877 120.200 0.217 0.000 2.197 51 E HA 0.263 4.695 4.350 0.136 0.000 0.281 51 E C -1.565 175.186 176.600 0.252 0.000 0.995 51 E CA -2.222 54.288 56.400 0.182 0.000 0.808 51 E CB 1.432 31.220 29.700 0.146 0.000 1.093 51 E HN 0.517 8.922 8.360 0.252 0.107 0.394 52 I N 3.536 124.230 120.570 0.208 0.000 2.355 52 I HA 0.129 4.546 4.170 0.412 0.000 0.288 52 I C -1.148 175.104 176.117 0.224 0.000 0.999 52 I CA -2.677 58.781 61.300 0.263 0.000 1.163 52 I CB -0.301 37.790 38.000 0.153 0.000 1.316 52 I HN 0.224 8.522 8.210 0.148 0.000 0.454 53 Q N 8.948 128.910 119.800 0.270 0.000 2.377 53 Q HA 0.184 4.621 4.340 0.161 0.000 0.249 53 Q C -1.306 174.842 176.000 0.245 0.000 1.005 53 Q CA -1.363 54.566 55.803 0.209 0.000 0.912 53 Q CB 0.913 29.758 28.738 0.177 0.000 1.223 53 Q HN 0.131 8.604 8.270 0.339 0.000 0.459 54 Q N 6.609 126.524 119.800 0.193 0.000 2.354 54 Q HA 0.061 4.552 4.340 0.251 0.000 0.244 54 Q C -0.715 175.424 176.000 0.231 0.000 0.969 54 Q CA -0.162 55.761 55.803 0.201 0.000 0.885 54 Q CB 0.695 29.507 28.738 0.123 0.000 1.241 54 Q HN 0.468 8.827 8.270 0.148 0.000 0.461 55 H N 0.737 119.890 119.070 0.138 0.000 3.678 55 H HA 0.177 4.792 4.556 0.097 0.000 0.246 55 H C -0.730 174.677 175.328 0.131 0.000 1.016 55 H CA 0.193 56.312 56.048 0.120 0.000 1.104 55 H CB 2.569 32.403 29.762 0.121 0.000 1.449 55 H HN 0.291 8.749 8.280 0.296 0.000 0.606 56 K N 0.040 120.593 120.400 0.256 0.000 2.502 56 K HA 0.166 4.651 4.320 0.275 0.000 0.252 56 K C -0.532 176.221 176.600 0.256 0.000 1.043 56 K CA -1.567 54.878 56.287 0.263 0.000 0.999 56 K CB 1.615 34.267 32.500 0.253 0.000 1.343 56 K HN -0.642 7.911 8.250 0.266 -0.144 0.513 57 Y N 1.477 121.805 120.300 0.048 0.000 2.619 57 Y HA -0.093 4.472 4.550 0.026 0.000 0.339 57 Y C 0.508 176.436 175.900 0.046 0.000 1.224 57 Y CA -0.526 57.598 58.100 0.040 0.000 1.946 57 Y CB -2.095 36.393 38.460 0.046 0.000 1.957 57 Y HN 0.290 8.888 8.280 0.530 0.000 0.421 58 Q N 1.087 120.954 119.800 0.111 0.000 2.472 58 Q HA -0.126 4.419 4.340 0.089 -0.151 0.208 58 Q C 0.550 176.577 176.000 0.045 0.000 0.958 58 Q CA 0.965 56.812 55.803 0.074 0.000 0.932 58 Q CB -0.673 28.096 28.738 0.052 0.000 1.007 58 Q HN -0.254 8.025 8.270 0.071 0.034 0.508 59 N N -2.676 116.042 118.700 0.030 0.000 2.550 59 N HA -0.163 4.580 4.740 0.004 0.000 0.186 59 N C 0.248 175.789 175.510 0.051 0.000 1.110 59 N CA 1.986 55.046 53.050 0.016 0.000 0.912 59 N CB -0.253 38.220 38.487 -0.023 0.000 0.968 59 N HN -0.189 8.142 8.380 0.012 0.056 0.448 60 E N -0.133 120.127 120.200 0.100 0.000 2.206 60 E HA 0.089 4.484 4.350 0.074 0.000 0.195 60 E C -1.388 175.247 176.600 0.059 0.000 0.935 60 E CA 0.579 57.044 56.400 0.108 0.000 0.875 60 E CB 1.797 31.630 29.700 0.222 0.000 0.841 60 E HN -0.489 7.767 8.360 0.125 0.179 0.477 61 L N -7.530 113.732 121.223 0.065 0.000 2.410 61 L HA 0.663 5.007 4.340 0.007 0.000 0.270 61 L C -2.125 174.753 176.870 0.012 0.000 0.983 61 L CA -1.736 53.122 54.840 0.030 0.000 0.822 61 L CB 3.039 45.124 42.059 0.042 0.000 1.285 61 L HN -0.964 7.321 8.230 0.092 0.000 0.409 62 D N 1.476 121.866 120.400 -0.015 0.000 2.249 62 D HA 0.249 4.877 4.640 -0.019 0.000 0.246 62 D C -1.079 175.183 176.300 -0.064 0.000 1.114 62 D CA -0.987 52.994 54.000 -0.032 0.000 0.854 62 D CB 2.244 43.022 40.800 -0.036 0.000 1.132 62 D HN -0.222 8.135 8.370 -0.022 0.000 0.461 63 I N 4.900 125.419 120.570 -0.086 0.000 2.291 63 I HA -0.020 4.038 4.170 -0.186 0.000 0.292 63 I C -1.204 174.813 176.117 -0.166 0.000 1.064 63 I CA 0.102 61.296 61.300 -0.177 0.000 1.269 63 I CB -0.191 37.642 38.000 -0.277 0.000 1.418 63 I HN 0.382 8.557 8.210 -0.059 0.000 0.485 64 K N 7.898 128.202 120.400 -0.160 0.000 2.507 64 K HA 0.337 4.595 4.320 -0.102 0.000 0.252 64 K C -1.533 174.984 176.600 -0.137 0.000 0.943 64 K CA -1.619 54.596 56.287 -0.119 0.000 0.808 64 K CB 2.960 35.414 32.500 -0.076 0.000 1.142 64 K HN -0.175 7.979 8.250 -0.161 0.000 0.426 65 I N 5.475 125.963 120.570 -0.137 0.000 2.352 65 I HA -0.090 4.091 4.170 -0.203 -0.132 0.290 65 I C -0.132 175.907 176.117 -0.129 0.000 1.036 65 I CA 0.414 61.609 61.300 -0.175 0.000 1.336 65 I CB 0.145 38.023 38.000 -0.204 0.000 1.407 65 I HN 0.569 8.717 8.210 -0.103 0.000 0.497 66 I N 6.836 127.331 120.570 -0.125 0.000 2.270 66 I HA -0.189 3.976 4.170 -0.008 0.000 0.239 66 I C -0.555 175.542 176.117 -0.035 0.000 1.080 66 I CA 1.775 63.047 61.300 -0.046 0.000 1.383 66 I CB 1.026 39.024 38.000 -0.004 0.000 1.097 66 I HN 0.752 8.874 8.210 -0.146 0.000 0.420 67 N N -5.558 113.028 118.700 -0.190 0.000 3.356 67 N HA 0.080 4.667 4.740 -0.255 0.000 0.246 67 N C -2.597 172.641 175.510 -0.454 0.000 1.480 67 N CA -0.596 52.323 53.050 -0.218 0.000 0.877 67 N CB 1.430 39.960 38.487 0.071 0.000 1.431 67 N HN -0.865 7.366 8.380 -0.249 0.000 0.500 68 F N -2.421 117.560 119.950 0.050 0.000 2.444 68 F HA 0.486 5.101 4.527 -0.077 -0.134 0.342 68 F C -0.593 175.040 175.800 -0.278 0.000 1.121 68 F CA -0.727 57.227 58.000 -0.076 0.000 0.997 68 F CB 1.525 40.486 39.000 -0.064 0.000 1.130 68 F HN 0.062 8.562 8.300 0.333 0.000 0.454 69 L N 0.279 121.428 121.223 -0.123 0.000 2.286 69 L HA 0.364 4.429 4.340 -0.458 0.000 0.265 69 L C -1.356 175.380 176.870 -0.223 0.000 1.012 69 L CA -1.630 53.053 54.840 -0.262 0.000 0.818 69 L CB 2.917 44.903 42.059 -0.121 0.000 1.337 69 L HN 0.154 8.365 8.230 -0.033 0.000 0.438 70 Y N -0.660 119.622 120.300 -0.030 0.000 2.458 70 Y HA 0.417 4.968 4.550 0.001 0.000 0.322 70 Y C -0.047 175.855 175.900 0.003 0.000 1.259 70 Y CA -3.492 54.602 58.100 -0.010 0.000 1.302 70 Y CB -0.364 38.087 38.460 -0.015 0.000 1.314 70 Y HN 0.286 8.442 8.280 -0.207 0.000 0.509 71 P HA -0.099 4.372 4.420 0.086 0.000 0.232 71 P C -1.453 175.895 177.300 0.080 0.000 1.738 71 P CA 0.060 63.222 63.100 0.104 0.000 0.948 71 P CB -1.700 30.049 31.700 0.081 0.000 1.943 72 D N -2.664 117.789 120.400 0.088 0.000 2.708 72 D HA -0.335 4.346 4.640 0.068 0.000 0.236 72 D C -0.819 175.513 176.300 0.053 0.000 1.146 72 D CA 1.399 55.437 54.000 0.063 0.000 0.662 72 D CB -0.668 40.154 40.800 0.036 0.000 1.059 72 D HN 0.044 8.400 8.370 0.099 0.075 0.428 73 G N -2.809 106.034 108.800 0.071 0.000 2.798 73 G HA2 0.097 4.049 3.960 -0.013 0.000 0.286 73 G HA3 0.097 4.035 3.960 -0.036 0.000 0.286 73 G C -1.936 172.936 174.900 -0.047 0.000 1.389 73 G CA -0.739 44.358 45.100 -0.005 0.000 0.894 73 G HN -0.532 7.841 8.290 0.142 0.002 0.488 74 D N -0.621 119.685 120.400 -0.156 0.000 2.341 74 D HA 0.143 4.697 4.640 -0.144 0.000 0.245 74 D C 1.255 177.277 176.300 -0.463 0.000 1.106 74 D CA -0.047 53.785 54.000 -0.280 0.000 0.905 74 D CB 1.502 42.074 40.800 -0.379 0.000 1.202 74 D HN -0.194 8.087 8.370 -0.149 0.000 0.426 75 F N 0.519 120.282 119.950 -0.311 0.000 2.250 75 F HA -0.315 3.567 4.527 -1.075 0.000 0.301 75 F C 1.055 176.687 175.800 -0.280 0.000 1.077 75 F CA 1.568 59.297 58.000 -0.452 0.000 1.348 75 F CB -0.667 38.269 39.000 -0.108 0.000 1.040 75 F HN 0.198 8.430 8.300 -0.113 0.000 0.509 76 G N -1.035 107.352 108.800 -0.687 0.000 2.433 76 G HA2 -0.310 3.549 3.960 -0.168 0.000 0.216 76 G HA3 -0.310 3.395 3.960 -0.425 0.000 0.216 76 G C 2.084 176.845 174.900 -0.232 0.000 1.186 76 G CA 1.947 46.829 45.100 -0.363 0.000 0.779 76 G HN -0.064 7.426 8.290 -1.297 0.022 0.543 77 S N 2.652 118.194 115.700 -0.263 0.000 2.419 77 S HA -0.291 4.102 4.470 -0.128 0.000 0.235 77 S C 1.599 176.096 174.600 -0.172 0.000 1.019 77 S CA 2.606 60.698 58.200 -0.180 0.000 0.982 77 S CB -0.562 62.539 63.200 -0.165 0.000 0.789 77 S HN -0.483 7.628 8.310 -0.332 0.000 0.490 78 A N 0.694 123.348 122.820 -0.277 0.000 1.986 78 A HA -0.238 4.094 4.320 -0.206 -0.136 0.220 78 A C 2.015 179.545 177.584 -0.090 0.000 1.171 78 A CA 2.851 54.734 52.037 -0.256 0.000 0.640 78 A CB -0.764 17.918 19.000 -0.529 0.000 0.811 78 A HN -0.352 7.444 8.150 -0.377 0.128 0.451 79 N N -3.797 114.857 118.700 -0.076 0.000 2.354 79 N HA -0.220 4.517 4.740 -0.006 0.000 0.179 79 N C 1.585 177.082 175.510 -0.022 0.000 1.021 79 N CA 2.860 55.892 53.050 -0.030 0.000 0.887 79 N CB 0.340 38.806 38.487 -0.035 0.000 0.974 79 N HN -0.413 7.872 8.380 -0.107 0.030 0.437 80 K N -0.714 119.666 120.400 -0.033 0.000 2.137 80 K HA -0.149 4.268 4.320 -0.029 -0.114 0.202 80 K C 1.292 177.885 176.600 -0.012 0.000 1.052 80 K CA 2.621 58.893 56.287 -0.025 0.000 0.961 80 K CB 0.232 32.717 32.500 -0.024 0.000 0.741 80 K HN -0.052 8.020 8.250 -0.054 0.145 0.452 81 N N -3.336 115.361 118.700 -0.005 0.000 2.402 81 N HA -0.080 4.671 4.740 0.019 0.000 0.174 81 N C 1.119 176.663 175.510 0.057 0.000 1.027 81 N CA 0.700 53.763 53.050 0.020 0.000 0.891 81 N CB 1.586 40.083 38.487 0.018 0.000 1.016 81 N HN -0.497 7.869 8.380 -0.024 0.000 0.439 82 G N 0.431 109.275 108.800 0.073 0.000 2.305 82 G HA2 -0.457 3.710 3.960 0.160 0.000 0.287 82 G HA3 -0.457 3.852 3.960 0.147 -0.261 0.287 82 G C -1.642 173.423 174.900 0.274 0.000 1.036 82 G CA 1.040 46.236 45.100 0.160 0.000 0.887 82 G HN 0.318 8.524 8.290 0.036 0.106 0.505 83 T N -4.037 110.655 114.554 0.230 0.000 2.863 83 T HA 0.829 5.558 4.350 0.380 -0.151 0.285 83 T C -1.269 173.603 174.700 0.287 0.000 1.009 83 T CA -2.202 60.065 62.100 0.278 0.000 0.989 83 T CB 2.952 71.921 68.868 0.169 0.000 1.004 83 T HN -0.909 7.425 8.240 0.157 0.000 0.455 84 L N 2.273 123.698 121.223 0.336 0.000 2.354 84 L HA 0.536 5.106 4.340 0.212 -0.102 0.264 84 L C -1.422 175.567 176.870 0.199 0.000 1.008 84 L CA -1.471 53.504 54.840 0.226 0.000 0.819 84 L CB 4.513 46.628 42.059 0.092 0.000 1.339 84 L HN 0.478 8.984 8.230 0.458 0.000 0.420 85 K N 1.956 122.434 120.400 0.130 0.000 2.268 85 K HA 0.249 4.830 4.320 0.105 -0.198 0.276 85 K C -0.564 176.073 176.600 0.062 0.000 1.080 85 K CA -0.975 55.366 56.287 0.090 0.000 0.910 85 K CB 0.450 32.980 32.500 0.051 0.000 1.163 85 K HN 0.616 8.822 8.250 0.103 0.106 0.465 86 L N 6.497 127.765 121.223 0.074 0.000 2.407 86 L HA 0.042 4.333 4.340 -0.083 0.000 0.282 86 L C -0.129 176.705 176.870 -0.060 0.000 1.110 86 L CA -0.167 54.670 54.840 -0.004 0.000 0.863 86 L CB -0.685 41.420 42.059 0.078 0.000 1.207 86 L HN 0.673 8.860 8.230 0.108 0.107 0.454 87 S N 5.805 121.423 115.700 -0.137 0.000 2.494 87 S HA 0.039 4.480 4.470 -0.048 0.000 0.312 87 S C -1.333 173.208 174.600 -0.098 0.000 1.121 87 S CA -0.088 58.056 58.200 -0.094 0.000 1.068 87 S CB -0.149 62.995 63.200 -0.094 0.000 1.141 87 S HN 0.105 8.283 8.310 -0.219 0.000 0.527 88 L N 7.497 128.680 121.223 -0.067 0.000 2.309 88 L HA 0.716 5.173 4.340 -0.125 -0.192 0.282 88 L C -0.922 175.919 176.870 -0.048 0.000 1.036 88 L CA -1.007 53.777 54.840 -0.094 0.000 0.806 88 L CB 2.385 44.357 42.059 -0.144 0.000 1.220 88 L HN 0.415 8.621 8.230 -0.040 0.000 0.429 89 M N 1.819 121.375 119.600 -0.073 0.000 2.055 89 M HA 0.647 5.135 4.480 -0.263 -0.166 0.347 89 M C -1.070 175.132 176.300 -0.164 0.000 1.123 89 M CA -1.142 54.056 55.300 -0.170 0.000 1.035 89 M CB 0.639 33.150 32.600 -0.148 0.000 1.484 89 M HN 0.602 8.844 8.290 -0.081 0.000 0.428 90 L N 6.066 127.209 121.223 -0.134 0.000 2.363 90 L HA 0.476 5.102 4.340 -0.069 -0.327 0.286 90 L C 0.398 177.219 176.870 -0.081 0.000 1.106 90 L CA -1.778 53.024 54.840 -0.062 0.000 0.859 90 L CB -1.795 40.284 42.059 0.034 0.000 1.223 90 L HN 0.918 8.981 8.230 -0.138 0.084 0.446 91 T N 8.364 122.869 114.554 -0.082 0.000 2.794 91 T HA 0.046 4.499 4.350 -0.094 -0.159 0.296 91 T C -0.348 174.322 174.700 -0.050 0.000 0.949 91 T CA 0.643 62.698 62.100 -0.074 0.000 1.101 91 T CB 0.921 69.750 68.868 -0.065 0.000 0.905 91 T HN 0.066 8.259 8.240 -0.077 0.000 0.516 92 D N 8.618 128.987 120.400 -0.051 0.000 2.412 92 D HA -0.171 4.439 4.640 -0.050 0.000 0.257 92 D C 0.795 177.071 176.300 -0.040 0.000 1.217 92 D CA 1.977 55.947 54.000 -0.050 0.000 0.897 92 D CB 0.120 40.885 40.800 -0.058 0.000 1.132 92 D HN 0.354 8.571 8.370 -0.057 0.119 0.493 93 K N 6.257 126.638 120.400 -0.032 0.000 2.365 93 K HA -0.163 4.143 4.320 -0.023 0.000 0.199 93 K C 0.429 177.012 176.600 -0.029 0.000 1.045 93 K CA 2.094 58.366 56.287 -0.024 0.000 0.962 93 K CB -0.291 32.203 32.500 -0.011 0.000 0.759 93 K HN -0.000 8.233 8.250 -0.029 0.000 0.469 94 K N -5.020 115.355 120.400 -0.043 0.000 2.380 94 K HA 0.006 4.304 4.320 -0.036 0.000 0.198 94 K C -0.297 176.272 176.600 -0.052 0.000 1.070 94 K CA 0.775 57.032 56.287 -0.049 0.000 1.040 94 K CB 0.079 32.538 32.500 -0.068 0.000 0.903 94 K HN 0.155 8.319 8.250 -0.051 0.055 0.549 95 N N -2.483 116.186 118.700 -0.052 0.000 2.129 95 N HA -0.032 4.683 4.740 -0.042 0.000 0.222 95 N C -0.568 174.920 175.510 -0.036 0.000 1.303 95 N CA -0.117 52.906 53.050 -0.046 0.000 0.897 95 N CB 1.048 39.502 38.487 -0.056 0.000 1.093 95 N HN -0.730 7.618 8.380 -0.052 0.000 0.501 96 N N -1.838 116.841 118.700 -0.035 0.000 2.863 96 N HA -0.446 4.371 4.740 -0.031 -0.096 0.245 96 N C -1.099 174.393 175.510 -0.032 0.000 1.001 96 N CA 1.561 54.593 53.050 -0.030 0.000 0.901 96 N CB -0.505 37.968 38.487 -0.023 0.000 1.124 96 N HN -0.132 8.142 8.380 -0.038 0.084 0.582 97 Q N -1.361 118.417 119.800 -0.036 0.000 2.247 97 Q HA 0.173 4.497 4.340 -0.026 0.000 0.184 97 Q C -0.979 174.986 176.000 -0.058 0.000 1.067 97 Q CA -0.410 55.373 55.803 -0.034 0.000 1.115 97 Q CB 1.002 29.726 28.738 -0.025 0.000 1.147 97 Q HN -0.075 8.085 8.270 -0.039 0.087 0.599 98 V N -2.035 117.832 119.914 -0.079 0.000 2.777 98 V HA 0.269 4.464 4.120 -0.155 -0.169 0.306 98 V C -1.804 174.140 176.094 -0.250 0.000 1.112 98 V CA -1.206 60.981 62.300 -0.188 0.000 0.917 98 V CB 2.961 34.626 31.823 -0.264 0.000 1.018 98 V HN -0.002 8.159 8.190 -0.049 0.000 0.426 99 Y N 9.062 129.124 120.300 -0.396 0.000 2.468 99 Y HA 0.383 4.773 4.550 -0.267 0.000 0.342 99 Y C -2.427 173.196 175.900 -0.462 0.000 1.021 99 Y CA -2.131 55.768 58.100 -0.334 0.000 1.079 99 Y CB 4.234 42.611 38.460 -0.138 0.000 1.226 99 Y HN 0.827 8.915 8.280 -0.132 0.114 0.460 100 Y N 3.376 123.258 120.300 -0.696 0.000 2.360 100 Y HA 0.624 5.203 4.550 -0.241 -0.174 0.337 100 Y C -0.502 175.081 175.900 -0.529 0.000 1.039 100 Y CA -1.247 56.580 58.100 -0.454 0.000 1.109 100 Y CB 2.425 40.694 38.460 -0.318 0.000 1.201 100 Y HN 0.108 7.777 8.280 -1.017 0.000 0.458 101 K N 2.837 123.193 120.400 -0.073 0.000 2.565 101 K HA 0.394 4.701 4.320 -0.023 0.000 0.249 101 K C -1.814 174.797 176.600 0.018 0.000 0.958 101 K CA -1.204 55.084 56.287 0.002 0.000 0.806 101 K CB 2.675 35.248 32.500 0.122 0.000 1.194 101 K HN 0.821 9.064 8.250 -0.012 0.000 0.434 102 L N 5.855 127.089 121.223 0.019 0.000 2.331 102 L HA 0.243 4.790 4.340 0.010 -0.201 0.278 102 L C -0.121 176.781 176.870 0.052 0.000 1.106 102 L CA -0.634 54.221 54.840 0.024 0.000 0.824 102 L CB 0.556 42.624 42.059 0.016 0.000 1.142 102 L HN 0.363 8.601 8.230 0.014 0.000 0.443 103 L N 3.041 124.303 121.223 0.064 0.000 2.294 103 L HA 0.305 4.695 4.340 0.084 0.000 0.283 103 L C -0.654 176.276 176.870 0.099 0.000 1.015 103 L CA -1.380 53.514 54.840 0.090 0.000 0.831 103 L CB 1.503 43.636 42.059 0.122 0.000 1.217 103 L HN 0.284 8.499 8.230 0.053 0.047 0.420 104 E N 6.180 126.433 120.200 0.089 0.000 2.029 104 E HA 0.146 4.714 4.350 0.115 -0.149 0.276 104 E C -0.263 176.396 176.600 0.100 0.000 1.163 104 E CA 0.087 56.545 56.400 0.097 0.000 0.909 104 E CB -1.046 28.700 29.700 0.077 0.000 1.046 104 E HN 0.684 9.090 8.360 0.078 0.000 0.406 105 V N 0.486 120.487 119.914 0.144 0.000 3.019 105 V HA 0.573 4.721 4.120 0.048 0.000 0.317 105 V C -1.658 174.518 176.094 0.137 0.000 1.094 105 V CA -2.969 59.398 62.300 0.112 0.000 1.000 105 V CB 2.909 34.802 31.823 0.116 0.000 1.060 105 V HN 0.453 8.756 8.190 0.190 0.000 0.443 106 S N 1.026 116.705 115.700 -0.035 0.000 2.685 106 S HA 0.567 5.227 4.470 0.051 -0.160 0.282 106 S C 0.354 174.740 174.600 -0.357 0.000 1.159 106 S CA -2.036 56.111 58.200 -0.089 0.000 0.833 106 S CB 1.917 65.112 63.200 -0.009 0.000 1.151 106 S HN -0.060 8.196 8.310 -0.091 0.000 0.485 107 G N 1.595 110.224 108.800 -0.285 0.000 2.380 107 G HA2 -0.155 3.729 3.960 -0.128 0.000 0.197 107 G HA3 -0.155 3.622 3.960 -0.305 0.000 0.197 107 G C 0.690 175.458 174.900 -0.220 0.000 1.001 107 G CA 0.093 45.034 45.100 -0.266 0.000 0.668 107 G HN 0.074 8.294 8.290 -0.117 0.000 0.483 108 F N 0.321 120.319 119.950 0.080 0.000 2.051 108 F HA -0.107 4.602 4.527 0.055 -0.149 0.296 108 F C -0.189 175.620 175.800 0.015 0.000 1.122 108 F CA 2.396 60.427 58.000 0.051 0.000 1.201 108 F CB 0.255 39.286 39.000 0.052 0.000 0.978 108 F HN -0.320 7.601 8.300 -0.632 0.000 0.472 109 K N -5.905 114.622 120.400 0.212 0.000 2.533 109 K HA 0.222 4.578 4.320 0.061 0.000 0.272 109 K C -2.200 174.437 176.600 0.061 0.000 0.985 109 K CA -0.579 55.767 56.287 0.098 0.000 0.876 109 K CB 3.185 35.734 32.500 0.082 0.000 1.452 109 K HN -0.537 7.882 8.250 0.282 0.000 0.439 110 S N 1.403 117.111 115.700 0.013 0.000 2.461 110 S HA 0.229 4.700 4.470 0.002 0.000 0.245 110 S C -1.539 173.022 174.600 -0.065 0.000 1.039 110 S CA 0.140 58.332 58.200 -0.013 0.000 1.077 110 S CB 1.547 64.741 63.200 -0.010 0.000 1.171 110 S HN 0.099 8.409 8.310 0.000 0.000 0.433 111 N N 5.929 124.587 118.700 -0.072 0.000 3.012 111 N HA 0.439 5.050 4.740 -0.215 0.000 0.270 111 N C -0.533 174.894 175.510 -0.138 0.000 1.469 111 N CA -1.907 51.065 53.050 -0.130 0.000 0.928 111 N CB 0.080 38.533 38.487 -0.058 0.000 1.219 111 N HN -0.011 8.344 8.380 -0.040 0.000 0.492 112 P HA -0.123 4.290 4.420 -0.012 0.000 0.214 112 P C -1.041 176.260 177.300 0.002 0.000 1.162 112 P CA 1.811 64.878 63.100 -0.054 0.000 0.879 112 P CB 0.582 32.301 31.700 0.030 0.000 0.786 113 Y N -8.298 112.009 120.300 0.013 0.000 2.584 113 Y HA 0.263 4.811 4.550 -0.003 0.000 0.254 113 Y C -0.738 175.166 175.900 0.005 0.000 1.177 113 Y CA -0.690 57.411 58.100 0.002 0.000 1.216 113 Y CB -0.861 37.594 38.460 -0.007 0.000 1.172 113 Y HN -0.490 7.358 8.280 -0.720 0.000 0.529 114 L N 0.408 121.522 121.223 -0.183 0.000 2.872 114 L HA 0.285 4.613 4.340 -0.019 0.000 0.245 114 L C -0.856 176.031 176.870 0.030 0.000 1.211 114 L CA -0.386 54.404 54.840 -0.083 0.000 1.013 114 L CB -0.217 41.750 42.059 -0.154 0.000 1.326 114 L HN -0.527 7.369 8.230 -0.256 0.181 0.525 115 E N 0.070 120.284 120.200 0.023 0.000 2.256 115 E HA 0.113 4.590 4.350 0.210 0.000 0.243 115 E C -0.926 175.691 176.600 0.029 0.000 0.925 115 E CA -0.946 55.498 56.400 0.072 0.000 0.748 115 E CB -0.758 28.981 29.700 0.065 0.000 1.206 115 E HN -0.273 8.023 8.360 0.015 0.074 0.428 116 H N 5.133 124.032 119.070 -0.285 0.000 3.064 116 H HA 0.228 4.718 4.556 -0.110 0.000 0.232 116 H C -0.685 174.499 175.328 -0.239 0.000 1.308 116 H CA -0.351 55.572 56.048 -0.209 0.000 1.010 116 H CB 0.720 30.387 29.762 -0.158 0.000 2.408 116 H HN 0.258 8.227 8.280 -0.519 0.000 0.599 117 H N 1.595 120.589 119.070 -0.127 0.000 2.668 117 H HA 0.257 4.733 4.556 -0.133 0.000 0.303 117 H C 0.006 175.163 175.328 -0.286 0.000 1.074 117 H CA -0.081 55.858 56.048 -0.182 0.000 1.406 117 H CB 0.022 29.684 29.762 -0.167 0.000 1.442 117 H HN -0.502 7.988 8.280 -0.074 -0.254 0.482 118 H N 3.763 122.698 119.070 -0.224 0.000 2.459 118 H HA 0.290 4.624 4.556 -0.369 0.000 0.332 118 H C -0.618 174.603 175.328 -0.178 0.000 1.094 118 H CA -1.097 54.786 56.048 -0.275 0.000 1.224 118 H CB 0.829 30.449 29.762 -0.236 0.000 1.449 118 H HN 0.333 8.461 8.280 -0.254 0.000 0.484 119 H N 1.570 120.601 119.070 -0.066 0.000 2.357 119 H HA -0.166 4.374 4.556 -0.027 0.000 0.301 119 H C -0.489 174.899 175.328 0.100 0.000 1.082 119 H CA 1.439 57.484 56.048 -0.005 0.000 1.342 119 H CB 0.599 30.413 29.762 0.086 0.000 1.389 119 H HN 0.538 8.634 8.280 -0.306 0.000 0.511 120 H N -5.439 113.781 119.070 0.250 0.000 2.948 120 H HA 0.060 4.768 4.556 0.252 0.000 0.315 120 H C -1.985 173.508 175.328 0.274 0.000 1.360 120 H CA -1.027 55.169 56.048 0.246 0.000 1.125 120 H CB 0.787 30.645 29.762 0.160 0.000 1.844 120 H HN -0.575 7.606 8.280 -0.164 0.000 0.529 121 H N 0.000 119.235 119.070 0.276 0.000 2.539 121 H HA 0.000 4.570 4.556 0.023 0.000 0.296 121 H CA 0.000 56.130 56.048 0.136 0.000 1.023 121 H CB 0.000 29.814 29.762 0.087 0.000 1.292 121 H HN 0.000 8.575 8.280 0.492 0.000 0.496