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 2ec1_1_A DATA FIRST_RESID 8 DATA SEQUENCE EVKEEDAFYS KKCKLFYKKD NEFKEKGIGT LHLKPTANQK TQLLVRADTN DATA SEQUENCE LGNILLNVLI PPNMPCTRTG KNNVLIVCVP NPPIDEKNAT MPVTMLIRVK DATA SEQUENCE TSEDADELHK ILLEKKDA 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 8 E HA 0.000 4.356 4.350 0.011 0.000 0.291 8 E C 0.000 176.607 176.600 0.011 0.000 1.382 8 E CA 0.000 56.406 56.400 0.010 0.000 0.976 8 E CB 0.000 29.706 29.700 0.009 0.000 0.812 9 V N -0.114 119.808 119.914 0.015 0.000 2.461 9 V HA 0.292 4.422 4.120 0.016 0.000 0.275 9 V C -0.173 175.931 176.094 0.017 0.000 1.047 9 V CA -0.242 62.069 62.300 0.018 0.000 0.955 9 V CB 0.411 32.248 31.823 0.024 0.000 0.988 9 V HN 0.111 8.310 8.190 0.015 0.000 0.471 10 K N 6.185 126.594 120.400 0.015 0.000 2.187 10 K HA -0.020 4.307 4.320 0.012 0.000 0.247 10 K C -0.539 176.072 176.600 0.019 0.000 1.019 10 K CA -0.358 55.937 56.287 0.014 0.000 0.893 10 K CB 0.605 33.110 32.500 0.009 0.000 1.025 10 K HN 0.174 8.432 8.250 0.014 0.000 0.500 11 E N -0.890 119.320 120.200 0.017 0.000 2.231 11 E HA 0.101 4.469 4.350 0.030 0.000 0.277 11 E C -0.885 175.727 176.600 0.019 0.000 0.999 11 E CA -0.380 56.033 56.400 0.022 0.000 0.827 11 E CB 0.335 30.047 29.700 0.018 0.000 1.101 11 E HN 0.133 8.501 8.360 0.012 0.000 0.393 12 E N 3.236 123.453 120.200 0.029 0.000 2.354 12 E HA -0.036 4.317 4.350 0.006 0.000 0.283 12 E C -0.757 175.864 176.600 0.034 0.000 0.938 12 E CA -0.906 55.506 56.400 0.020 0.000 0.777 12 E CB 2.196 31.906 29.700 0.017 0.000 1.222 12 E HN 0.060 8.445 8.360 0.041 0.000 0.423 13 D N 4.027 124.436 120.400 0.015 0.000 2.103 13 D HA -0.188 4.479 4.640 0.046 0.000 0.190 13 D C -0.511 175.815 176.300 0.044 0.000 0.997 13 D CA 1.598 55.615 54.000 0.027 0.000 0.833 13 D CB 0.304 41.102 40.800 -0.003 0.000 0.961 13 D HN 0.330 8.697 8.370 -0.005 0.000 0.447 14 A N -3.275 119.536 122.820 -0.014 0.000 2.454 14 A HA -0.122 4.210 4.320 -0.176 -0.118 0.260 14 A C 0.029 177.574 177.584 -0.064 0.000 1.106 14 A CA 0.065 52.036 52.037 -0.111 0.000 0.780 14 A CB 0.239 19.180 19.000 -0.098 0.000 1.044 14 A HN -0.598 7.535 8.150 -0.028 0.000 0.498 15 F N 1.357 121.366 119.950 0.098 0.000 2.187 15 F HA -0.129 4.443 4.527 0.076 0.000 0.295 15 F C -0.109 175.782 175.800 0.153 0.000 1.091 15 F CA 0.683 58.745 58.000 0.104 0.000 1.308 15 F CB 0.335 39.394 39.000 0.097 0.000 1.030 15 F HN -0.361 7.541 8.300 -0.663 0.000 0.487 16 Y N 1.865 121.976 120.300 -0.315 0.000 2.402 16 Y HA 0.103 4.684 4.550 0.053 0.000 0.332 16 Y C -2.192 173.607 175.900 -0.169 0.000 0.960 16 Y CA -0.477 57.566 58.100 -0.095 0.000 1.228 16 Y CB 1.072 39.546 38.460 0.023 0.000 1.120 16 Y HN -0.813 6.808 8.280 -1.098 0.000 0.491 17 S N 8.168 123.624 115.700 -0.406 0.000 2.659 17 S HA 0.790 5.288 4.470 -0.358 -0.243 0.312 17 S C -1.062 173.279 174.600 -0.432 0.000 1.114 17 S CA -0.975 57.021 58.200 -0.340 0.000 1.063 17 S CB 1.656 64.808 63.200 -0.080 0.000 0.996 17 S HN 0.349 8.431 8.310 -0.380 0.000 0.478 18 K N 7.063 127.199 120.400 -0.439 0.000 2.546 18 K HA 0.306 4.475 4.320 -0.251 0.000 0.264 18 K C -2.377 174.090 176.600 -0.220 0.000 0.937 18 K CA -1.758 54.338 56.287 -0.319 0.000 0.833 18 K CB 3.636 35.914 32.500 -0.369 0.000 1.378 18 K HN -0.228 7.757 8.250 -0.441 0.000 0.432 19 K N 3.817 124.132 120.400 -0.142 0.000 2.326 19 K HA -0.042 4.204 4.320 -0.123 0.000 0.275 19 K C -0.589 175.974 176.600 -0.062 0.000 1.018 19 K CA 0.525 56.752 56.287 -0.098 0.000 0.962 19 K CB 0.046 32.510 32.500 -0.061 0.000 0.953 19 K HN 0.210 8.385 8.250 -0.125 0.000 0.475 20 C N -1.132 118.138 119.300 -0.050 0.000 3.295 20 C HA 0.473 4.942 4.460 0.015 0.000 0.341 20 C C -2.321 172.658 174.990 -0.018 0.000 1.418 20 C CA -2.005 57.008 59.018 -0.008 0.000 1.240 20 C CB 3.609 31.354 27.740 0.008 0.000 1.562 20 C HN 0.669 8.858 8.230 -0.067 0.000 0.457 21 K N -0.733 119.684 120.400 0.028 0.000 2.292 21 K HA 0.340 4.548 4.320 -0.187 0.000 0.257 21 K C -1.390 175.045 176.600 -0.275 0.000 0.940 21 K CA -1.367 54.856 56.287 -0.108 0.000 0.811 21 K CB 2.582 35.137 32.500 0.092 0.000 1.120 21 K HN -0.151 8.162 8.250 0.104 0.000 0.428 22 L N 1.911 122.799 121.223 -0.558 0.000 2.357 22 L HA 0.442 4.823 4.340 -0.132 -0.119 0.273 22 L C -0.851 175.457 176.870 -0.937 0.000 1.080 22 L CA -0.805 53.777 54.840 -0.431 0.000 0.803 22 L CB 2.080 44.023 42.059 -0.193 0.000 1.174 22 L HN 0.078 7.997 8.230 -0.518 0.000 0.443 23 F N -1.549 118.413 119.950 0.020 0.000 2.630 23 F HA 0.546 5.118 4.527 -0.273 -0.208 0.325 23 F C -1.045 174.801 175.800 0.077 0.000 1.184 23 F CA -1.358 56.618 58.000 -0.040 0.000 1.011 23 F CB 3.243 42.287 39.000 0.073 0.000 1.268 23 F HN -0.158 8.223 8.300 0.135 0.000 0.480 24 Y N -0.981 119.469 120.300 0.251 0.000 2.419 24 Y HA 0.979 5.826 4.550 0.107 -0.233 0.328 24 Y C -1.044 174.796 175.900 -0.101 0.000 1.162 24 Y CA -3.818 54.334 58.100 0.086 0.000 1.174 24 Y CB 2.157 40.633 38.460 0.028 0.000 1.228 24 Y HN 0.305 8.027 8.280 -0.930 0.000 0.473 25 K N 2.107 122.467 120.400 -0.067 0.000 2.262 25 K HA 0.571 4.711 4.320 -0.698 -0.238 0.282 25 K C -0.162 176.385 176.600 -0.089 0.000 1.066 25 K CA -0.801 55.259 56.287 -0.379 0.000 0.901 25 K CB 1.011 33.219 32.500 -0.487 0.000 1.089 25 K HN -0.067 8.203 8.250 0.033 0.000 0.476 26 K N 6.745 127.113 120.400 -0.052 0.000 2.601 26 K HA 0.213 4.526 4.320 -0.011 0.000 0.249 26 K C -1.141 175.452 176.600 -0.012 0.000 0.966 26 K CA -0.299 55.997 56.287 0.014 0.000 0.827 26 K CB 2.132 34.704 32.500 0.120 0.000 1.178 26 K HN 0.722 8.792 8.250 -0.124 0.106 0.437 27 D N 4.874 125.260 120.400 -0.023 0.000 2.775 27 D HA -0.399 4.233 4.640 -0.015 0.000 0.235 27 D C -0.734 175.552 176.300 -0.024 0.000 1.120 27 D CA 0.598 54.589 54.000 -0.015 0.000 0.708 27 D CB -0.616 40.186 40.800 0.003 0.000 1.084 27 D HN 0.332 8.686 8.370 -0.028 0.000 0.434 28 N N -4.152 114.518 118.700 -0.050 0.000 2.740 28 N HA -0.277 4.421 4.740 -0.069 0.000 0.248 28 N C -1.606 173.882 175.510 -0.037 0.000 1.062 28 N CA 1.596 54.618 53.050 -0.046 0.000 0.704 28 N CB -0.764 37.717 38.487 -0.010 0.000 0.968 28 N HN 0.423 8.765 8.380 -0.064 0.000 0.547 29 E N -2.445 117.697 120.200 -0.097 0.000 2.430 29 E HA 0.284 4.678 4.350 0.072 0.000 0.279 29 E C -2.297 174.207 176.600 -0.161 0.000 1.003 29 E CA -1.227 55.155 56.400 -0.029 0.000 0.801 29 E CB 2.812 32.528 29.700 0.026 0.000 1.313 29 E HN -0.337 7.924 8.360 -0.152 0.008 0.459 30 F N 0.619 120.565 119.950 -0.006 0.000 2.444 30 F HA 0.781 5.534 4.527 0.002 -0.225 0.342 30 F C 0.114 175.887 175.800 -0.044 0.000 1.121 30 F CA -0.920 57.065 58.000 -0.025 0.000 0.997 30 F CB 1.985 40.941 39.000 -0.075 0.000 1.130 30 F HN 0.288 8.761 8.300 0.289 0.000 0.454 31 K N 4.115 124.489 120.400 -0.044 0.000 2.292 31 K HA 0.321 4.660 4.320 0.031 0.000 0.257 31 K C -1.246 175.175 176.600 -0.297 0.000 0.940 31 K CA -2.095 54.096 56.287 -0.159 0.000 0.811 31 K CB 2.742 35.142 32.500 -0.166 0.000 1.120 31 K HN 0.191 8.314 8.250 -0.211 0.000 0.428 32 E N 6.286 126.502 120.200 0.028 0.000 2.292 32 E HA -0.196 4.011 4.350 -0.525 -0.172 0.265 32 E C 0.603 177.029 176.600 -0.289 0.000 1.093 32 E CA 0.887 57.187 56.400 -0.167 0.000 0.922 32 E CB -0.040 29.691 29.700 0.052 0.000 1.001 32 E HN 0.543 8.975 8.360 0.120 0.000 0.444 33 K N 8.180 128.343 120.400 -0.396 0.000 2.057 33 K HA -0.123 4.341 4.320 0.240 0.000 0.206 33 K C 0.364 176.932 176.600 -0.054 0.000 1.050 33 K CA 0.828 57.099 56.287 -0.027 0.000 0.935 33 K CB 0.762 33.325 32.500 0.105 0.000 0.715 33 K HN 0.074 7.850 8.250 -0.619 0.103 0.439 34 G N -2.254 106.439 108.800 -0.178 0.000 2.169 34 G HA2 0.044 3.948 3.960 -0.092 0.000 0.286 34 G HA3 0.044 3.967 3.960 -0.062 0.000 0.286 34 G C -2.001 172.811 174.900 -0.146 0.000 1.742 34 G CA -0.918 44.113 45.100 -0.116 0.000 0.904 34 G HN -0.801 7.287 8.290 -0.336 0.000 0.735 35 I N 3.273 123.776 120.570 -0.112 0.000 2.683 35 I HA -0.214 3.880 4.170 -0.126 0.000 0.286 35 I C -0.041 176.040 176.117 -0.060 0.000 1.175 35 I CA 1.418 62.665 61.300 -0.089 0.000 1.429 35 I CB 0.033 38.006 38.000 -0.045 0.000 1.371 35 I HN 0.276 8.434 8.210 -0.085 0.000 0.569 36 G N 6.625 115.388 108.800 -0.062 0.000 2.489 36 G HA2 0.611 4.637 3.960 -0.025 0.000 0.305 36 G HA3 0.611 4.665 3.960 -0.036 -0.116 0.305 36 G C -2.912 171.946 174.900 -0.070 0.000 1.311 36 G CA 0.622 45.695 45.100 -0.044 0.000 0.813 36 G HN 0.018 8.263 8.290 -0.075 0.000 0.480 37 T N 1.838 116.337 114.554 -0.092 0.000 2.841 37 T HA 0.425 4.750 4.350 -0.195 -0.092 0.283 37 T C -1.631 172.790 174.700 -0.465 0.000 1.000 37 T CA -0.042 61.914 62.100 -0.240 0.000 0.977 37 T CB 2.930 71.658 68.868 -0.234 0.000 0.979 37 T HN 0.605 8.722 8.240 -0.033 0.103 0.446 38 L N 6.007 126.975 121.223 -0.424 0.000 2.349 38 L HA 0.276 4.596 4.340 -0.245 -0.127 0.275 38 L C -2.081 174.431 176.870 -0.597 0.000 1.115 38 L CA -0.537 54.090 54.840 -0.356 0.000 0.820 38 L CB 1.755 43.743 42.059 -0.119 0.000 1.135 38 L HN 0.122 8.166 8.230 -0.310 0.000 0.445 39 H N 5.339 124.369 119.070 -0.067 0.000 2.970 39 H HA 0.372 4.964 4.556 -0.156 -0.130 0.315 39 H C -1.207 174.020 175.328 -0.167 0.000 0.992 39 H CA -1.637 54.337 56.048 -0.123 0.000 1.363 39 H CB 1.497 31.198 29.762 -0.101 0.000 1.532 39 H HN 0.880 9.112 8.280 -0.080 0.000 0.514 40 L N 6.167 127.250 121.223 -0.233 0.000 2.257 40 L HA 0.337 4.576 4.340 -0.169 0.000 0.290 40 L C -1.947 174.449 176.870 -0.789 0.000 1.044 40 L CA -0.496 54.081 54.840 -0.438 0.000 0.810 40 L CB 1.026 42.790 42.059 -0.493 0.000 1.193 40 L HN 0.309 8.380 8.230 -0.265 0.000 0.425 41 K N 1.818 122.087 120.400 -0.218 0.000 2.508 41 K HA 0.598 4.981 4.320 0.106 0.000 0.260 41 K C -3.180 173.545 176.600 0.209 0.000 0.949 41 K CA -3.543 52.763 56.287 0.031 0.000 0.834 41 K CB 1.157 33.657 32.500 0.001 0.000 1.365 41 K HN -0.193 8.014 8.250 -0.073 0.000 0.437 42 P HA 0.208 4.734 4.420 0.177 0.000 0.271 42 P C -0.527 176.833 177.300 0.100 0.000 1.218 42 P CA -0.251 62.954 63.100 0.175 0.000 0.780 42 P CB 0.627 32.413 31.700 0.143 0.000 0.901 43 T N 2.311 116.910 114.554 0.074 0.000 2.938 43 T HA 0.233 4.610 4.350 0.046 0.000 0.285 43 T C 0.545 175.267 174.700 0.037 0.000 1.028 43 T CA -3.237 58.892 62.100 0.049 0.000 1.005 43 T CB 1.799 70.692 68.868 0.042 0.000 1.157 43 T HN -0.488 7.798 8.240 0.076 0.000 0.550 44 A N 2.917 125.753 122.820 0.027 0.000 1.940 44 A HA -0.201 4.131 4.320 0.021 0.000 0.221 44 A C 0.152 177.747 177.584 0.019 0.000 1.190 44 A CA 1.957 54.006 52.037 0.021 0.000 0.647 44 A CB -0.182 18.828 19.000 0.016 0.000 0.821 44 A HN 0.414 8.579 8.150 0.026 0.000 0.457 45 N N -2.635 116.077 118.700 0.020 0.000 2.364 45 N HA -0.007 4.741 4.740 0.014 0.000 0.264 45 N C -0.353 175.168 175.510 0.019 0.000 1.263 45 N CA -0.698 52.362 53.050 0.017 0.000 0.959 45 N CB 0.458 38.955 38.487 0.016 0.000 1.204 45 N HN -0.324 8.062 8.380 0.022 0.007 0.550 46 Q N -1.048 118.760 119.800 0.014 0.000 2.466 46 Q HA -0.203 4.144 4.340 0.011 0.000 0.210 46 Q C -0.792 175.217 176.000 0.015 0.000 0.961 46 Q CA 0.626 56.436 55.803 0.011 0.000 0.953 46 Q CB 0.404 29.144 28.738 0.004 0.000 1.011 46 Q HN 0.373 8.650 8.270 0.011 0.000 0.516 47 K N -2.731 117.683 120.400 0.023 0.000 2.109 47 K HA 0.168 4.502 4.320 0.023 0.000 0.243 47 K C -0.871 175.759 176.600 0.050 0.000 1.006 47 K CA -1.593 54.711 56.287 0.029 0.000 0.917 47 K CB 1.348 33.864 32.500 0.026 0.000 1.081 47 K HN -0.459 7.694 8.250 0.023 0.111 0.468 48 T N 1.381 115.973 114.554 0.063 0.000 2.795 48 T HA 0.127 4.552 4.350 0.125 0.000 0.282 48 T C -1.605 173.146 174.700 0.084 0.000 0.980 48 T CA 0.506 62.668 62.100 0.104 0.000 1.012 48 T CB 0.996 69.949 68.868 0.142 0.000 0.936 48 T HN 0.321 8.592 8.240 0.051 0.000 0.457 49 Q N 6.641 126.492 119.800 0.085 0.000 2.278 49 Q HA 0.291 4.660 4.340 0.049 0.000 0.257 49 Q C -2.357 173.673 176.000 0.051 0.000 0.928 49 Q CA -0.598 55.239 55.803 0.058 0.000 0.932 49 Q CB 2.147 30.913 28.738 0.047 0.000 1.221 49 Q HN 0.073 8.406 8.270 0.106 0.000 0.434 50 L N 6.280 127.529 121.223 0.044 0.000 2.264 50 L HA 0.249 4.611 4.340 0.036 0.000 0.289 50 L C -2.723 174.169 176.870 0.037 0.000 1.044 50 L CA -1.220 53.644 54.840 0.039 0.000 0.807 50 L CB 1.511 43.595 42.059 0.041 0.000 1.192 50 L HN 0.270 8.525 8.230 0.041 0.000 0.425 51 L N 6.932 128.181 121.223 0.043 0.000 2.409 51 L HA 0.707 5.219 4.340 0.046 -0.144 0.262 51 L C -2.375 174.543 176.870 0.081 0.000 0.992 51 L CA -0.839 54.037 54.840 0.060 0.000 0.817 51 L CB 4.602 46.700 42.059 0.065 0.000 1.350 51 L HN -0.291 7.962 8.230 0.039 0.000 0.411 52 V N 3.551 123.511 119.914 0.078 0.000 2.524 52 V HA 0.401 4.710 4.120 0.039 -0.166 0.297 52 V C -2.333 173.815 176.094 0.091 0.000 1.035 52 V CA -1.324 61.011 62.300 0.060 0.000 0.867 52 V CB 2.826 34.653 31.823 0.006 0.000 1.004 52 V HN 0.017 8.244 8.190 0.063 0.000 0.426 53 R N 7.033 127.633 120.500 0.166 0.000 2.404 53 R HA 0.330 4.718 4.340 0.079 0.000 0.291 53 R C -1.452 174.887 176.300 0.064 0.000 1.025 53 R CA -2.125 54.052 56.100 0.129 0.000 0.991 53 R CB 3.346 33.764 30.300 0.197 0.000 1.053 53 R HN 0.419 8.829 8.270 0.233 0.000 0.479 54 A N 5.534 128.374 122.820 0.033 0.000 2.488 54 A HA -0.101 4.339 4.320 -0.002 -0.121 0.249 54 A C -0.404 177.188 177.584 0.013 0.000 1.083 54 A CA 0.086 52.129 52.037 0.011 0.000 0.768 54 A CB 0.459 19.462 19.000 0.004 0.000 1.017 54 A HN 0.103 8.272 8.150 0.031 0.000 0.496 55 D N 4.094 124.494 120.400 -0.000 0.000 2.097 55 D HA -0.186 4.460 4.640 0.009 0.000 0.195 55 D C 0.758 177.059 176.300 0.002 0.000 0.989 55 D CA 2.295 56.295 54.000 0.001 0.000 0.827 55 D CB 0.542 41.336 40.800 -0.010 0.000 0.966 55 D HN 0.557 8.792 8.370 -0.012 0.128 0.456 56 T N -1.278 113.276 114.554 -0.001 0.000 2.856 56 T HA -0.177 4.173 4.350 -0.000 0.000 0.329 56 T C 1.012 175.712 174.700 0.001 0.000 1.094 56 T CA 0.182 62.281 62.100 -0.000 0.000 1.112 56 T CB 1.172 70.039 68.868 -0.001 0.000 1.009 56 T HN -0.257 7.981 8.240 -0.005 0.000 0.550 57 N N 1.931 120.632 118.700 0.001 0.000 2.069 57 N HA -0.340 4.400 4.740 -0.000 0.000 0.196 57 N C 0.059 175.569 175.510 -0.000 0.000 1.024 57 N CA 2.044 55.094 53.050 -0.000 0.000 0.869 57 N CB -0.424 38.062 38.487 -0.001 0.000 1.035 57 N HN 0.157 8.537 8.380 0.001 0.000 0.434 58 L N 2.447 123.670 121.223 0.000 0.000 2.654 58 L HA -0.011 4.328 4.340 -0.001 0.000 0.271 58 L C 0.414 177.285 176.870 0.001 0.000 1.169 58 L CA 0.692 55.532 54.840 -0.000 0.000 0.947 58 L CB -0.503 41.556 42.059 0.000 0.000 1.232 58 L HN -0.381 7.850 8.230 0.000 -0.000 0.486 59 G N 6.597 115.397 108.800 -0.001 0.000 3.064 59 G HA2 -0.047 3.915 3.960 0.004 0.000 0.286 59 G HA3 -0.047 3.910 3.960 -0.006 0.000 0.286 59 G C -1.611 173.289 174.900 -0.000 0.000 0.834 59 G CA -0.541 44.559 45.100 -0.001 0.000 1.856 59 G HN 0.237 8.525 8.290 -0.003 0.000 0.559 60 N N 2.724 121.426 118.700 0.003 0.000 2.405 60 N HA 0.123 4.864 4.740 0.001 0.000 0.299 60 N C -0.419 175.095 175.510 0.008 0.000 1.075 60 N CA -1.348 51.704 53.050 0.003 0.000 0.884 60 N CB 2.772 41.261 38.487 0.003 0.000 1.194 60 N HN -0.629 7.714 8.380 0.004 0.039 0.491 61 I N 2.938 123.512 120.570 0.007 0.000 2.517 61 I HA -0.252 3.930 4.170 0.019 0.000 0.285 61 I C -0.084 176.040 176.117 0.012 0.000 1.106 61 I CA 0.895 62.203 61.300 0.012 0.000 1.402 61 I CB -0.405 37.601 38.000 0.010 0.000 1.399 61 I HN 0.381 8.593 8.210 0.004 0.000 0.535 62 L N 7.069 128.301 121.223 0.015 0.000 2.084 62 L HA -0.051 4.295 4.340 0.011 0.000 0.202 62 L C -0.595 176.285 176.870 0.016 0.000 1.074 62 L CA 1.579 56.426 54.840 0.011 0.000 0.757 62 L CB 0.900 42.959 42.059 0.001 0.000 0.918 62 L HN 0.060 8.302 8.230 0.020 0.000 0.444 63 L N -4.607 116.627 121.223 0.019 0.000 2.528 63 L HA 0.497 5.090 4.340 0.017 -0.242 0.267 63 L C -2.732 174.152 176.870 0.023 0.000 0.961 63 L CA -0.293 54.560 54.840 0.021 0.000 0.866 63 L CB 3.067 45.144 42.059 0.029 0.000 1.248 63 L HN -0.819 7.423 8.230 0.021 0.000 0.404 64 N N 6.908 125.620 118.700 0.019 0.000 2.573 64 N HA 0.654 5.617 4.740 0.025 -0.208 0.262 64 N C -1.253 174.268 175.510 0.018 0.000 1.029 64 N CA -0.877 52.185 53.050 0.020 0.000 0.882 64 N CB 1.139 39.636 38.487 0.016 0.000 1.204 64 N HN -0.421 7.968 8.380 0.015 0.000 0.519 65 V N -0.917 119.011 119.914 0.023 0.000 3.165 65 V HA 0.509 4.640 4.120 0.018 0.000 0.309 65 V C -2.074 174.036 176.094 0.026 0.000 1.267 65 V CA -2.165 60.149 62.300 0.022 0.000 1.067 65 V CB 3.315 35.151 31.823 0.022 0.000 1.082 65 V HN -0.012 8.194 8.190 0.027 0.000 0.451 66 L N -0.334 120.904 121.223 0.025 0.000 2.305 66 L HA 0.278 4.638 4.340 0.033 0.000 0.284 66 L C 0.024 176.911 176.870 0.028 0.000 1.013 66 L CA -1.202 53.654 54.840 0.028 0.000 0.819 66 L CB 1.339 43.413 42.059 0.024 0.000 1.227 66 L HN -0.031 8.212 8.230 0.021 0.000 0.417 67 I N 5.471 126.061 120.570 0.034 0.000 2.907 67 I HA -0.108 4.080 4.170 0.031 0.000 0.285 67 I C -1.553 174.578 176.117 0.024 0.000 1.189 67 I CA -0.497 60.822 61.300 0.031 0.000 1.376 67 I CB -0.981 37.041 38.000 0.036 0.000 1.420 67 I HN -0.158 8.076 8.210 0.040 0.000 0.544 68 P HA 0.214 4.643 4.420 0.015 0.000 0.273 68 P C -1.482 175.825 177.300 0.012 0.000 1.250 68 P CA -1.668 61.442 63.100 0.016 0.000 0.793 68 P CB -0.720 30.990 31.700 0.016 0.000 1.011 69 P HA -0.082 4.340 4.420 0.004 0.000 0.217 69 P C -1.061 176.242 177.300 0.006 0.000 1.151 69 P CA 1.422 64.525 63.100 0.006 0.000 0.828 69 P CB 0.509 32.212 31.700 0.005 0.000 0.788 70 N N -0.001 118.704 118.700 0.009 0.000 2.511 70 N HA 0.044 4.789 4.740 0.008 0.000 0.249 70 N C -1.426 174.093 175.510 0.015 0.000 0.971 70 N CA -0.915 52.141 53.050 0.010 0.000 0.938 70 N CB 0.035 38.528 38.487 0.010 0.000 1.131 70 N HN -0.402 7.984 8.380 0.009 0.000 0.505 71 M N 4.141 123.751 119.600 0.017 0.000 2.183 71 M HA 0.306 4.802 4.480 0.026 0.000 0.277 71 M C -2.729 173.589 176.300 0.031 0.000 0.995 71 M CA -2.238 53.077 55.300 0.024 0.000 0.969 71 M CB 2.161 34.776 32.600 0.025 0.000 1.659 71 M HN 0.101 8.398 8.290 0.013 0.000 0.462 72 P HA 0.259 4.707 4.420 0.047 0.000 0.272 72 P C -1.771 175.573 177.300 0.074 0.000 1.223 72 P CA -0.649 62.481 63.100 0.050 0.000 0.784 72 P CB 0.399 32.126 31.700 0.045 0.000 0.923 73 C N -0.266 119.094 119.300 0.101 0.000 2.507 73 C HA 0.423 4.979 4.460 0.159 0.000 0.319 73 C C -0.589 174.473 174.990 0.121 0.000 1.208 73 C CA -2.316 56.804 59.018 0.171 0.000 1.619 73 C CB 3.750 31.685 27.740 0.325 0.000 2.230 73 C HN 0.002 8.286 8.230 0.090 0.000 0.492 74 T N 2.577 117.174 114.554 0.071 0.000 3.066 74 T HA 0.163 4.504 4.350 -0.016 0.000 0.318 74 T C -0.825 173.823 174.700 -0.085 0.000 0.979 74 T CA -0.813 61.285 62.100 -0.004 0.000 1.025 74 T CB 1.800 70.686 68.868 0.030 0.000 1.002 74 T HN 0.462 8.764 8.240 0.103 0.000 0.453 75 R N 6.295 126.674 120.500 -0.203 0.000 2.196 75 R HA 0.288 4.500 4.340 -0.213 0.000 0.340 75 R C -0.473 175.751 176.300 -0.126 0.000 1.043 75 R CA -0.745 55.209 56.100 -0.242 0.000 0.883 75 R CB 0.343 30.397 30.300 -0.410 0.000 1.078 75 R HN 0.246 8.397 8.270 -0.199 0.000 0.462 76 T N 4.381 118.881 114.554 -0.090 0.000 2.945 76 T HA 0.157 4.468 4.350 -0.065 0.000 0.286 76 T C -0.371 174.283 174.700 -0.076 0.000 1.025 76 T CA -1.814 60.243 62.100 -0.073 0.000 1.039 76 T CB 2.373 71.200 68.868 -0.068 0.000 1.068 76 T HN -0.412 7.777 8.240 -0.085 0.000 0.497 77 G N 3.989 112.747 108.800 -0.070 0.000 2.581 77 G HA2 -0.397 3.527 3.960 -0.060 0.000 0.291 77 G HA3 -0.397 3.679 3.960 -0.076 -0.162 0.291 77 G C -0.174 174.693 174.900 -0.055 0.000 1.277 77 G CA 1.595 46.656 45.100 -0.066 0.000 0.959 77 G HN 0.198 8.449 8.290 -0.065 0.000 0.554 78 K N 0.262 120.634 120.400 -0.048 0.000 2.403 78 K HA 0.051 4.350 4.320 -0.035 0.000 0.199 78 K C -1.159 175.425 176.600 -0.027 0.000 1.199 78 K CA 1.353 57.619 56.287 -0.034 0.000 0.924 78 K CB 1.220 33.704 32.500 -0.027 0.000 1.137 78 K HN 0.262 8.480 8.250 -0.052 0.000 0.510 79 N N -3.777 114.905 118.700 -0.030 0.000 2.235 79 N HA 0.072 4.811 4.740 -0.002 0.000 0.231 79 N C -1.601 173.897 175.510 -0.020 0.000 1.177 79 N CA -0.817 52.223 53.050 -0.016 0.000 0.874 79 N CB 0.383 38.862 38.487 -0.013 0.000 1.097 79 N HN -0.288 8.067 8.380 -0.041 0.000 0.518 80 N N -0.192 118.484 118.700 -0.040 0.000 2.384 80 N HA 0.500 5.363 4.740 -0.030 -0.141 0.301 80 N C -2.275 173.215 175.510 -0.033 0.000 1.133 80 N CA -0.071 52.951 53.050 -0.047 0.000 0.853 80 N CB 3.631 42.060 38.487 -0.097 0.000 1.241 80 N HN -0.871 7.413 8.380 -0.048 0.067 0.502 81 V N -1.344 118.568 119.914 -0.004 0.000 2.851 81 V HA 0.153 4.256 4.120 -0.029 0.000 0.307 81 V C -2.227 173.898 176.094 0.052 0.000 1.129 81 V CA -0.339 61.970 62.300 0.015 0.000 0.932 81 V CB 3.502 35.361 31.823 0.058 0.000 1.024 81 V HN -0.263 7.932 8.190 0.008 0.000 0.426 82 L N 4.998 126.253 121.223 0.054 0.000 2.354 82 L HA 1.100 5.729 4.340 0.125 -0.215 0.269 82 L C -0.492 176.442 176.870 0.106 0.000 1.005 82 L CA -1.600 53.298 54.840 0.097 0.000 0.819 82 L CB 3.791 45.910 42.059 0.100 0.000 1.311 82 L HN 0.613 8.855 8.230 0.019 0.000 0.423 83 I N -2.807 117.833 120.570 0.116 0.000 2.841 83 I HA 0.476 4.706 4.170 0.100 0.000 0.298 83 I C -2.066 174.106 176.117 0.091 0.000 1.304 83 I CA -1.052 60.309 61.300 0.103 0.000 1.019 83 I CB 4.292 42.352 38.000 0.100 0.000 1.282 83 I HN 0.605 8.893 8.210 0.131 0.000 0.432 84 V N 4.790 124.748 119.914 0.074 0.000 2.364 84 V HA 0.174 4.334 4.120 0.065 0.000 0.272 84 V C -0.493 175.631 176.094 0.050 0.000 1.036 84 V CA 0.524 62.860 62.300 0.060 0.000 0.880 84 V CB 0.301 32.153 31.823 0.048 0.000 0.991 84 V HN -0.088 8.145 8.190 0.071 0.000 0.460 85 C N 2.807 122.136 119.300 0.048 0.000 3.288 85 C HA 0.440 4.920 4.460 0.033 0.000 0.318 85 C C -1.723 173.285 174.990 0.030 0.000 1.356 85 C CA -2.862 56.179 59.018 0.039 0.000 1.359 85 C CB 2.886 30.653 27.740 0.044 0.000 1.688 85 C HN -0.191 8.072 8.230 0.054 0.000 0.467 86 V N 2.456 122.382 119.914 0.021 0.000 2.427 86 V HA 0.021 4.144 4.120 0.006 0.000 0.268 86 V C -1.898 174.201 176.094 0.009 0.000 1.046 86 V CA -0.454 61.852 62.300 0.010 0.000 0.970 86 V CB 0.321 32.148 31.823 0.005 0.000 1.001 86 V HN 0.415 8.617 8.190 0.021 0.000 0.476 87 P HA 0.031 4.458 4.420 0.012 0.000 0.271 87 P C -2.026 175.264 177.300 -0.017 0.000 1.226 87 P CA -0.431 62.665 63.100 -0.006 0.000 0.765 87 P CB 0.692 32.372 31.700 -0.035 0.000 0.835 88 N N 2.943 121.639 118.700 -0.006 0.000 2.448 88 N HA 0.336 5.143 4.740 -0.017 -0.077 0.279 88 N C -2.085 173.421 175.510 -0.007 0.000 1.025 88 N CA -2.890 50.155 53.050 -0.009 0.000 0.898 88 N CB 2.175 40.662 38.487 -0.001 0.000 1.303 88 N HN -0.048 8.334 8.380 0.004 0.000 0.495 89 P HA 0.196 4.604 4.420 -0.020 0.000 0.272 89 P C -2.579 174.695 177.300 -0.044 0.000 1.230 89 P CA -1.555 61.530 63.100 -0.025 0.000 0.788 89 P CB -0.284 31.401 31.700 -0.025 0.000 0.949 90 P HA 0.037 4.536 4.420 -0.071 -0.122 0.271 90 P C -0.497 176.744 177.300 -0.099 0.000 1.216 90 P CA -0.429 62.631 63.100 -0.067 0.000 0.771 90 P CB 0.734 32.405 31.700 -0.049 0.000 0.864 91 I N 0.459 120.936 120.570 -0.155 0.000 2.333 91 I HA -0.243 3.813 4.170 -0.189 0.000 0.246 91 I C -0.046 175.984 176.117 -0.144 0.000 1.106 91 I CA 1.377 62.551 61.300 -0.211 0.000 1.411 91 I CB 0.336 38.087 38.000 -0.415 0.000 1.082 91 I HN 0.172 8.285 8.210 -0.161 0.000 0.420 92 D N -2.290 118.039 120.400 -0.118 0.000 2.225 92 D HA 0.140 4.734 4.640 -0.076 0.000 0.249 92 D C -0.223 176.044 176.300 -0.056 0.000 1.052 92 D CA -0.472 53.481 54.000 -0.079 0.000 0.909 92 D CB 1.297 42.056 40.800 -0.068 0.000 1.186 92 D HN -0.525 7.770 8.370 -0.123 0.000 0.431 93 E N 0.723 120.897 120.200 -0.043 0.000 2.140 93 E HA -0.152 4.178 4.350 -0.033 0.000 0.191 93 E C 1.091 177.676 176.600 -0.026 0.000 0.973 93 E CA 2.013 58.394 56.400 -0.032 0.000 0.829 93 E CB 0.157 29.840 29.700 -0.027 0.000 0.781 93 E HN 0.330 8.665 8.360 -0.042 0.000 0.466 94 K N -1.629 118.756 120.400 -0.025 0.000 2.076 94 K HA -0.070 4.240 4.320 -0.017 0.000 0.204 94 K C 1.403 177.991 176.600 -0.020 0.000 1.051 94 K CA 1.571 57.846 56.287 -0.020 0.000 0.949 94 K CB -0.003 32.486 32.500 -0.018 0.000 0.726 94 K HN 0.037 8.271 8.250 -0.028 0.000 0.443 95 N N -1.931 116.754 118.700 -0.025 0.000 2.383 95 N HA -0.049 4.680 4.740 -0.019 0.000 0.192 95 N C 0.004 175.498 175.510 -0.027 0.000 1.141 95 N CA 0.148 53.183 53.050 -0.024 0.000 0.851 95 N CB 0.155 38.625 38.487 -0.028 0.000 0.976 95 N HN -0.245 8.117 8.380 -0.030 0.000 0.465 96 A N 0.369 123.171 122.820 -0.029 0.000 1.882 96 A HA -0.277 4.079 4.320 -0.038 -0.059 0.220 96 A C 1.219 178.791 177.584 -0.021 0.000 1.253 96 A CA 2.519 54.538 52.037 -0.029 0.000 0.664 96 A CB -0.042 18.943 19.000 -0.026 0.000 0.838 96 A HN -0.294 7.637 8.150 -0.029 0.202 0.460 97 T N -4.149 110.395 114.554 -0.015 0.000 2.665 97 T HA -0.320 4.025 4.350 -0.009 0.000 0.268 97 T C 0.594 175.289 174.700 -0.008 0.000 1.035 97 T CA 2.564 64.658 62.100 -0.010 0.000 1.151 97 T CB -0.334 68.530 68.868 -0.008 0.000 0.862 97 T HN -0.207 8.024 8.240 -0.016 0.000 0.438 98 M N 2.029 121.624 119.600 -0.010 0.000 2.228 98 M HA 0.153 4.631 4.480 -0.003 0.000 0.351 98 M C -2.249 174.046 176.300 -0.007 0.000 1.233 98 M CA -2.179 53.117 55.300 -0.007 0.000 1.129 98 M CB 0.368 32.964 32.600 -0.008 0.000 1.604 98 M HN -0.273 7.943 8.290 -0.012 0.067 0.457 99 P HA 0.003 4.425 4.420 0.002 0.000 0.273 99 P C -1.372 175.931 177.300 0.005 0.000 1.250 99 P CA -0.604 62.500 63.100 0.005 0.000 0.793 99 P CB 0.748 32.457 31.700 0.016 0.000 1.011 100 V N -6.577 113.346 119.914 0.014 0.000 3.001 100 V HA 0.457 4.581 4.120 0.008 0.000 0.314 100 V C -0.852 175.272 176.094 0.050 0.000 1.099 100 V CA -3.054 59.258 62.300 0.019 0.000 0.989 100 V CB 3.105 34.931 31.823 0.005 0.000 1.040 100 V HN 0.170 8.372 8.190 0.020 0.000 0.434 101 T N 5.053 119.635 114.554 0.047 0.000 2.834 101 T HA -0.078 4.327 4.350 0.091 0.000 0.298 101 T C -0.635 174.154 174.700 0.149 0.000 0.966 101 T CA 2.317 64.466 62.100 0.081 0.000 1.141 101 T CB 0.287 69.183 68.868 0.046 0.000 0.905 101 T HN 0.410 8.661 8.240 0.018 0.000 0.535 102 M N 5.748 125.459 119.600 0.186 0.000 2.395 102 M HA 0.756 5.637 4.480 0.290 -0.227 0.307 102 M C -2.206 174.252 176.300 0.263 0.000 1.091 102 M CA -1.472 53.970 55.300 0.237 0.000 0.919 102 M CB 4.088 36.794 32.600 0.175 0.000 1.662 102 M HN -0.043 8.341 8.290 0.157 0.000 0.440 103 L N 2.962 124.387 121.223 0.336 0.000 2.365 103 L HA 0.862 5.515 4.340 0.183 -0.202 0.273 103 L C -2.116 174.916 176.870 0.270 0.000 1.000 103 L CA -1.726 53.266 54.840 0.253 0.000 0.819 103 L CB 4.218 46.367 42.059 0.151 0.000 1.284 103 L HN 0.870 9.230 8.230 0.406 0.113 0.418 104 I N 3.624 124.297 120.570 0.173 0.000 2.382 104 I HA 0.447 4.981 4.170 0.224 -0.229 0.286 104 I C -1.664 174.529 176.117 0.126 0.000 1.002 104 I CA -1.550 59.850 61.300 0.167 0.000 1.135 104 I CB 2.065 40.134 38.000 0.115 0.000 1.288 104 I HN 0.891 9.068 8.210 0.123 0.107 0.448 105 R N 8.525 129.127 120.500 0.169 0.000 2.215 105 R HA 0.381 4.739 4.340 0.030 0.000 0.336 105 R C -0.410 175.936 176.300 0.076 0.000 0.996 105 R CA -1.075 55.075 56.100 0.083 0.000 0.847 105 R CB 1.190 31.518 30.300 0.046 0.000 1.127 105 R HN -0.241 8.207 8.270 0.297 0.000 0.465 106 V N 2.668 122.609 119.914 0.046 0.000 3.369 106 V HA 0.213 4.356 4.120 0.037 0.000 0.309 106 V C -1.088 175.018 176.094 0.020 0.000 1.069 106 V CA -1.705 60.618 62.300 0.037 0.000 1.042 106 V CB 1.381 33.232 31.823 0.046 0.000 1.192 106 V HN -0.272 7.940 8.190 0.035 0.000 0.447 107 K N -0.520 119.887 120.400 0.013 0.000 2.067 107 K HA -0.073 4.249 4.320 0.004 0.000 0.203 107 K C -0.040 176.563 176.600 0.005 0.000 1.048 107 K CA 1.688 57.978 56.287 0.006 0.000 0.954 107 K CB 0.732 33.232 32.500 0.000 0.000 0.737 107 K HN 0.492 8.749 8.250 0.012 0.000 0.444 108 T N -3.479 111.082 114.554 0.011 0.000 2.770 108 T HA 0.226 4.580 4.350 0.007 0.000 0.283 108 T C 0.734 175.446 174.700 0.020 0.000 0.988 108 T CA -2.365 59.742 62.100 0.013 0.000 0.957 108 T CB 1.545 70.421 68.868 0.015 0.000 0.930 108 T HN -0.565 7.684 8.240 0.014 0.000 0.443 109 S N 5.677 121.384 115.700 0.012 0.000 2.441 109 S HA -0.539 3.937 4.470 0.010 0.000 0.242 109 S C 1.483 176.098 174.600 0.026 0.000 1.018 109 S CA 3.525 61.732 58.200 0.012 0.000 0.988 109 S CB -0.300 62.900 63.200 0.001 0.000 0.778 109 S HN 0.843 9.156 8.310 0.005 0.000 0.498 110 E N 1.012 121.231 120.200 0.032 0.000 2.072 110 E HA -0.379 3.995 4.350 0.040 0.000 0.191 110 E C 1.661 178.303 176.600 0.071 0.000 0.985 110 E CA 2.963 59.389 56.400 0.045 0.000 0.801 110 E CB -0.400 29.325 29.700 0.040 0.000 0.750 110 E HN 0.152 8.462 8.360 0.026 0.065 0.452 111 D N 0.362 120.810 120.400 0.079 0.000 2.123 111 D HA -0.321 4.423 4.640 0.173 0.000 0.196 111 D C 1.846 178.234 176.300 0.147 0.000 0.992 111 D CA 3.339 57.418 54.000 0.131 0.000 0.833 111 D CB 0.114 40.972 40.800 0.097 0.000 0.954 111 D HN -0.145 8.165 8.370 0.058 0.094 0.455 112 A N -0.457 122.420 122.820 0.095 0.000 1.849 112 A HA -0.442 3.938 4.320 0.101 0.000 0.217 112 A C 1.595 179.235 177.584 0.093 0.000 1.202 112 A CA 3.560 55.648 52.037 0.085 0.000 0.629 112 A CB -0.779 18.247 19.000 0.043 0.000 0.834 112 A HN -0.749 7.434 8.150 0.071 0.009 0.447 113 D N -0.981 119.463 120.400 0.074 0.000 2.127 113 D HA -0.386 4.312 4.640 0.096 0.000 0.190 113 D C 2.149 178.506 176.300 0.095 0.000 1.000 113 D CA 3.412 57.464 54.000 0.086 0.000 0.839 113 D CB -0.404 40.433 40.800 0.060 0.000 0.955 113 D HN -0.711 7.694 8.370 0.057 0.000 0.446 114 E N -0.209 120.035 120.200 0.073 0.000 2.070 114 E HA -0.340 4.014 4.350 0.008 0.000 0.197 114 E C 2.188 178.739 176.600 -0.082 0.000 1.004 114 E CA 2.763 59.178 56.400 0.024 0.000 0.805 114 E CB -0.266 29.491 29.700 0.095 0.000 0.744 114 E HN -0.716 7.696 8.360 0.086 0.000 0.451 115 L N -0.885 120.322 121.223 -0.026 0.000 2.013 115 L HA -0.408 3.667 4.340 -0.441 0.000 0.212 115 L C 1.477 178.321 176.870 -0.044 0.000 1.073 115 L CA 3.659 58.437 54.840 -0.102 0.000 0.753 115 L CB -0.420 41.706 42.059 0.113 0.000 0.890 115 L HN -0.016 8.207 8.230 0.096 0.065 0.432 116 H N -0.997 118.048 119.070 -0.042 0.000 2.326 116 H HA -0.389 4.157 4.556 -0.017 0.000 0.301 116 H C 2.051 177.354 175.328 -0.040 0.000 1.081 116 H CA 4.250 60.283 56.048 -0.026 0.000 1.334 116 H CB 0.395 30.154 29.762 -0.006 0.000 1.385 116 H HN 0.019 8.321 8.280 0.162 0.075 0.504 117 K N -1.117 119.203 120.400 -0.133 0.000 1.991 117 K HA -0.400 3.763 4.320 -0.261 0.000 0.212 117 K C 2.428 178.911 176.600 -0.195 0.000 1.049 117 K CA 3.579 59.759 56.287 -0.179 0.000 0.932 117 K CB -0.015 32.449 32.500 -0.060 0.000 0.717 117 K HN 0.004 8.272 8.250 0.031 0.000 0.441 118 I N -0.845 119.618 120.570 -0.178 0.000 2.087 118 I HA -0.584 3.501 4.170 -0.141 0.000 0.240 118 I C 1.838 177.873 176.117 -0.137 0.000 1.054 118 I CA 3.792 64.991 61.300 -0.169 0.000 1.311 118 I CB -0.333 37.517 38.000 -0.249 0.000 1.024 118 I HN 0.063 8.165 8.210 -0.180 0.000 0.402 119 L N -2.110 119.027 121.223 -0.142 0.000 1.991 119 L HA -0.546 3.765 4.340 -0.047 0.000 0.221 119 L C 2.067 178.869 176.870 -0.115 0.000 1.079 119 L CA 3.352 58.133 54.840 -0.099 0.000 0.778 119 L CB -0.730 41.276 42.059 -0.087 0.000 0.893 119 L HN -0.764 7.367 8.230 -0.164 0.000 0.437 120 L N -3.778 117.329 121.223 -0.193 0.000 2.021 120 L HA -0.522 3.739 4.340 -0.131 0.000 0.215 120 L C 2.527 179.336 176.870 -0.102 0.000 1.074 120 L CA 3.377 58.120 54.840 -0.162 0.000 0.760 120 L CB -0.793 41.133 42.059 -0.222 0.000 0.889 120 L HN -0.441 7.616 8.230 -0.288 0.000 0.433 121 E N -1.773 118.364 120.200 -0.104 0.000 2.072 121 E HA -0.310 3.998 4.350 -0.071 0.000 0.191 121 E C 2.558 179.119 176.600 -0.066 0.000 0.985 121 E CA 2.914 59.266 56.400 -0.081 0.000 0.801 121 E CB -0.632 29.013 29.700 -0.091 0.000 0.750 121 E HN -0.582 7.617 8.360 -0.127 0.085 0.452 122 K N -2.498 117.867 120.400 -0.059 0.000 2.032 122 K HA -0.279 4.017 4.320 -0.039 0.000 0.209 122 K C 2.120 178.708 176.600 -0.019 0.000 1.048 122 K CA 2.405 58.675 56.287 -0.029 0.000 0.927 122 K CB -0.141 32.366 32.500 0.012 0.000 0.712 122 K HN 0.183 8.320 8.250 -0.069 0.071 0.441 123 K N -4.405 115.981 120.400 -0.024 0.000 2.288 123 K HA -0.198 4.119 4.320 -0.005 0.000 0.201 123 K C 1.676 178.265 176.600 -0.019 0.000 1.048 123 K CA 2.044 58.321 56.287 -0.016 0.000 0.956 123 K CB -0.102 32.388 32.500 -0.017 0.000 0.746 123 K HN -0.044 8.185 8.250 -0.036 0.000 0.461 124 D N 1.012 121.394 120.400 -0.030 0.000 2.084 124 D HA -0.227 4.398 4.640 -0.024 0.000 0.194 124 D C 0.936 177.222 176.300 -0.023 0.000 0.990 124 D CA 2.617 56.599 54.000 -0.028 0.000 0.826 124 D CB 0.341 41.119 40.800 -0.037 0.000 0.971 124 D HN -0.725 7.467 8.370 -0.040 0.154 0.453 125 A N 0.000 122.805 122.820 -0.026 0.000 2.254 125 A HA 0.000 4.308 4.320 -0.020 0.000 0.244 125 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 125 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 125 A HN 0.000 8.131 8.150 -0.032 0.000 0.486