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 2kuc_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQADGIAFRE LSFPEALKRA EVEDKLLFVD CFTTWCGPCK RLSKVVFKDS DATA SEQUENCE LVADYFNRHF VNLKMDMEKG EGVELRKKYG VHAYPTLLFI NSSGEVVYRL DATA SEQUENCE VGAEDAPELL KKVKLGVESE G 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 A HA 0.000 4.319 4.320 -0.003 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 Q N 1.207 121.006 119.800 -0.002 0.000 2.295 2 Q HA 0.317 4.657 4.340 -0.001 0.000 0.259 2 Q C -1.793 174.205 176.000 -0.002 0.000 0.966 2 Q CA 0.367 56.169 55.803 -0.002 0.000 0.763 2 Q CB 0.752 29.488 28.738 -0.003 0.000 1.283 2 Q HN 0.263 8.532 8.270 -0.003 0.000 0.445 3 A N 5.300 128.120 122.820 -0.000 0.000 2.459 3 A HA 0.151 4.467 4.320 -0.006 0.000 0.296 3 A C -1.739 175.847 177.584 0.002 0.000 1.039 3 A CA -0.134 51.902 52.037 -0.002 0.000 0.698 3 A CB 1.409 20.409 19.000 -0.001 0.000 1.261 3 A HN 0.294 8.446 8.150 0.002 0.000 0.405 4 D N 0.739 121.135 120.400 -0.007 0.000 2.666 4 D HA 0.214 4.942 4.640 0.022 -0.075 0.252 4 D C -0.501 175.778 176.300 -0.036 0.000 1.143 4 D CA -1.249 52.747 54.000 -0.007 0.000 1.096 4 D CB 2.738 43.526 40.800 -0.021 0.000 1.260 4 D HN -0.043 8.318 8.370 -0.015 0.000 0.633 5 G N -2.488 106.257 108.800 -0.092 0.000 3.111 5 G HA2 0.182 4.057 3.960 -0.142 0.000 0.158 5 G HA3 0.182 4.029 3.960 -0.153 0.021 0.158 5 G C -1.565 173.087 174.900 -0.413 0.000 1.161 5 G CA -0.627 44.358 45.100 -0.192 0.000 1.025 5 G HN 0.051 8.284 8.290 -0.095 0.000 0.619 6 I N 2.004 122.115 120.570 -0.764 0.000 2.668 6 I HA -0.267 3.531 4.170 -0.620 0.000 0.285 6 I C -0.805 174.612 176.117 -1.166 0.000 1.168 6 I CA 1.306 62.002 61.300 -1.007 0.000 1.424 6 I CB -0.119 37.143 38.000 -1.229 0.000 1.377 6 I HN 0.136 7.896 8.210 -0.750 0.000 0.560 7 A N 8.804 131.182 122.820 -0.736 0.000 2.375 7 A HA 0.245 4.263 4.320 -0.504 0.000 0.291 7 A C -1.188 176.179 177.584 -0.361 0.000 1.160 7 A CA -1.058 50.687 52.037 -0.487 0.000 0.747 7 A CB 1.876 20.740 19.000 -0.227 0.000 1.170 7 A HN 0.038 7.855 8.150 -0.555 0.000 0.458 8 F N 2.007 121.952 119.950 -0.009 0.000 2.412 8 F HA -0.007 4.786 4.527 0.065 -0.227 0.348 8 F C 0.777 176.600 175.800 0.038 0.000 1.102 8 F CA 0.006 58.032 58.000 0.044 0.000 1.196 8 F CB 1.230 40.271 39.000 0.068 0.000 1.144 8 F HN 0.114 8.298 8.300 -0.193 0.000 0.541 9 R N 1.435 122.063 120.500 0.214 0.000 2.543 9 R HA 0.141 4.547 4.340 0.109 0.000 0.268 9 R C -1.468 174.912 176.300 0.133 0.000 1.067 9 R CA -0.842 55.338 56.100 0.133 0.000 1.142 9 R CB 1.366 31.721 30.300 0.093 0.000 1.110 9 R HN 0.452 9.086 8.270 0.231 -0.226 0.549 10 E N 2.685 122.943 120.200 0.096 0.000 2.220 10 E HA 0.254 4.655 4.350 0.085 0.000 0.256 10 E C -1.466 175.170 176.600 0.059 0.000 0.881 10 E CA -0.710 55.740 56.400 0.084 0.000 0.766 10 E CB 0.437 30.193 29.700 0.094 0.000 1.187 10 E HN 0.234 8.643 8.360 0.082 0.000 0.419 11 L N 0.225 121.476 121.223 0.047 0.000 2.409 11 L HA 0.394 4.758 4.340 0.041 0.000 0.255 11 L C -1.148 175.744 176.870 0.037 0.000 1.027 11 L CA -1.991 52.872 54.840 0.038 0.000 0.834 11 L CB 2.575 44.653 42.059 0.031 0.000 1.426 11 L HN -0.094 8.162 8.230 0.043 0.000 0.411 12 S N -1.203 114.526 115.700 0.048 0.000 2.608 12 S HA -0.047 4.474 4.470 0.084 0.000 0.261 12 S C 0.866 175.525 174.600 0.098 0.000 1.314 12 S CA -0.738 57.509 58.200 0.078 0.000 0.992 12 S CB 0.905 64.151 63.200 0.078 0.000 0.935 12 S HN -0.304 8.033 8.310 0.044 0.000 0.564 13 F N 2.797 122.743 119.950 -0.006 0.000 2.065 13 F HA -0.238 4.280 4.527 -0.015 0.000 0.298 13 F C -0.580 175.222 175.800 0.004 0.000 1.112 13 F CA 5.583 63.579 58.000 -0.007 0.000 1.212 13 F CB -2.079 36.916 39.000 -0.008 0.000 0.975 13 F HN 0.549 9.015 8.300 0.276 0.000 0.476 14 P HA -0.204 4.308 4.420 0.154 0.000 0.215 14 P C 1.252 178.577 177.300 0.041 0.000 1.153 14 P CA 2.914 66.093 63.100 0.132 0.000 0.853 14 P CB -0.562 31.209 31.700 0.119 0.000 0.788 15 E N -1.978 118.243 120.200 0.036 0.000 2.110 15 E HA -0.252 4.108 4.350 0.017 0.000 0.193 15 E C 2.136 178.726 176.600 -0.017 0.000 0.988 15 E CA 3.052 59.460 56.400 0.014 0.000 0.804 15 E CB -0.997 28.717 29.700 0.023 0.000 0.745 15 E HN 0.377 8.773 8.360 0.060 0.000 0.458 16 A N 0.353 123.139 122.820 -0.058 0.000 1.858 16 A HA -0.348 3.940 4.320 -0.053 0.000 0.216 16 A C 1.700 179.223 177.584 -0.103 0.000 1.190 16 A CA 3.469 55.446 52.037 -0.100 0.000 0.617 16 A CB -0.612 18.267 19.000 -0.202 0.000 0.827 16 A HN 0.216 8.214 8.150 -0.055 0.119 0.443 17 L N -2.328 118.808 121.223 -0.145 0.000 2.046 17 L HA -0.486 3.793 4.340 -0.101 0.000 0.208 17 L C 2.288 179.137 176.870 -0.035 0.000 1.077 17 L CA 2.939 57.721 54.840 -0.098 0.000 0.747 17 L CB -0.528 41.474 42.059 -0.094 0.000 0.896 17 L HN -0.519 7.592 8.230 -0.198 0.000 0.432 18 K N -0.829 119.559 120.400 -0.020 0.000 2.057 18 K HA -0.411 3.911 4.320 0.002 0.000 0.207 18 K C 2.251 178.850 176.600 -0.001 0.000 1.049 18 K CA 3.486 59.771 56.287 -0.002 0.000 0.931 18 K CB -0.153 32.351 32.500 0.007 0.000 0.714 18 K HN -0.462 7.774 8.250 -0.023 0.000 0.440 19 R N -1.011 119.487 120.500 -0.003 0.000 2.092 19 R HA -0.258 4.085 4.340 0.006 0.000 0.231 19 R C 2.090 178.395 176.300 0.008 0.000 1.119 19 R CA 2.185 58.288 56.100 0.005 0.000 0.970 19 R CB -0.725 29.581 30.300 0.009 0.000 0.864 19 R HN -0.025 8.239 8.270 -0.010 0.000 0.440 20 A N -0.736 122.087 122.820 0.005 0.000 1.883 20 A HA -0.297 4.043 4.320 0.033 0.000 0.217 20 A C 1.978 179.568 177.584 0.010 0.000 1.186 20 A CA 3.338 55.385 52.037 0.017 0.000 0.624 20 A CB -0.895 18.116 19.000 0.017 0.000 0.822 20 A HN 0.273 8.418 8.150 -0.008 0.000 0.444 21 E N -1.645 118.557 120.200 0.003 0.000 2.077 21 E HA -0.276 4.075 4.350 0.001 0.000 0.193 21 E C 1.758 178.356 176.600 -0.003 0.000 0.989 21 E CA 2.342 58.742 56.400 0.001 0.000 0.800 21 E CB -0.098 29.604 29.700 0.003 0.000 0.746 21 E HN -0.608 7.752 8.360 0.000 0.000 0.452 22 V N -2.128 117.786 119.914 -0.001 0.000 2.488 22 V HA -0.228 3.889 4.120 -0.005 0.000 0.246 22 V C 1.587 177.677 176.094 -0.007 0.000 1.046 22 V CA 2.138 64.436 62.300 -0.003 0.000 1.053 22 V CB 0.108 31.931 31.823 0.000 0.000 0.679 22 V HN -0.369 7.822 8.190 0.001 0.000 0.458 23 E N -1.725 118.473 120.200 -0.004 0.000 2.112 23 E HA -0.189 4.156 4.350 -0.009 0.000 0.190 23 E C 0.276 176.864 176.600 -0.021 0.000 0.979 23 E CA 1.951 58.347 56.400 -0.007 0.000 0.814 23 E CB 1.165 30.869 29.700 0.005 0.000 0.762 23 E HN -0.056 8.201 8.360 0.001 0.104 0.460 24 D N -4.058 116.328 120.400 -0.023 0.000 2.059 24 D HA -0.039 4.571 4.640 -0.050 0.000 0.066 24 D C -2.217 174.059 176.300 -0.041 0.000 1.479 24 D CA 1.131 55.103 54.000 -0.046 0.000 1.002 24 D CB 1.234 41.989 40.800 -0.075 0.000 2.934 24 D HN -0.387 7.977 8.370 -0.011 0.000 0.201 25 K N -0.891 119.489 120.400 -0.032 0.000 2.774 25 K HA 0.126 4.488 4.320 -0.000 -0.043 0.283 25 K C -2.188 174.425 176.600 0.022 0.000 1.050 25 K CA -0.288 55.988 56.287 -0.018 0.000 0.872 25 K CB 2.086 34.554 32.500 -0.052 0.000 1.434 25 K HN -0.309 7.926 8.250 -0.025 0.000 0.372 26 L N -0.636 120.632 121.223 0.075 0.000 0.591 26 L HA -0.374 4.182 4.340 0.176 -0.111 0.356 26 L C -2.349 174.665 176.870 0.239 0.000 1.004 26 L CA 0.642 55.597 54.840 0.190 0.000 1.223 26 L CB -0.274 41.950 42.059 0.276 0.000 0.054 26 L HN 0.122 8.385 8.230 0.055 0.000 0.096 27 L N 0.656 122.019 121.223 0.233 0.000 2.349 27 L HA 0.638 5.276 4.340 0.197 -0.180 0.278 27 L C -2.273 174.721 176.870 0.207 0.000 0.996 27 L CA -1.199 53.745 54.840 0.174 0.000 0.825 27 L CB 3.684 45.762 42.059 0.031 0.000 1.243 27 L HN 0.707 9.073 8.230 0.228 0.000 0.412 28 F N 9.391 129.362 119.950 0.035 0.000 2.335 28 F HA 0.447 4.847 4.527 -0.211 0.000 0.365 28 F C -2.206 173.524 175.800 -0.115 0.000 1.122 28 F CA -3.464 54.475 58.000 -0.103 0.000 1.151 28 F CB 0.907 39.853 39.000 -0.090 0.000 1.282 28 F HN 1.035 9.431 8.300 0.351 0.115 0.513 29 V N 9.453 129.041 119.914 -0.543 0.000 2.353 29 V HA 0.107 4.138 4.120 -0.414 -0.159 0.264 29 V C -1.437 174.177 176.094 -0.799 0.000 1.049 29 V CA -0.481 61.491 62.300 -0.547 0.000 0.896 29 V CB 0.065 31.649 31.823 -0.399 0.000 1.025 29 V HN 0.830 8.745 8.190 -0.459 0.000 0.475 30 D N 8.960 128.851 120.400 -0.849 0.000 2.393 30 D HA 0.160 4.301 4.640 -0.832 0.000 0.232 30 D C -1.084 174.988 176.300 -0.381 0.000 1.192 30 D CA -0.711 52.799 54.000 -0.817 0.000 0.882 30 D CB 0.759 40.742 40.800 -1.363 0.000 1.038 30 D HN 0.967 8.891 8.370 -0.743 0.000 0.499 31 C N 6.508 125.622 119.300 -0.309 0.000 2.265 31 C HA 0.563 5.003 4.460 -0.324 -0.174 0.332 31 C C -1.313 173.625 174.990 -0.087 0.000 1.248 31 C CA -1.288 57.583 59.018 -0.245 0.000 1.727 31 C CB 0.014 27.601 27.740 -0.255 0.000 2.348 31 C HN 0.424 8.437 8.230 -0.362 0.000 0.519 32 F N 3.368 123.257 119.950 -0.102 0.000 2.579 32 F HA 0.928 5.596 4.527 0.003 -0.139 0.324 32 F C -1.262 174.557 175.800 0.032 0.000 1.058 32 F CA -3.185 54.801 58.000 -0.022 0.000 0.944 32 F CB 3.258 42.241 39.000 -0.028 0.000 1.245 32 F HN -0.354 7.488 8.300 -0.763 0.000 0.477 33 T N 1.477 116.198 114.554 0.278 0.000 2.907 33 T HA 0.301 4.700 4.350 0.082 0.000 0.284 33 T C 1.354 176.253 174.700 0.331 0.000 1.004 33 T CA -0.542 61.702 62.100 0.240 0.000 1.063 33 T CB 2.102 71.188 68.868 0.363 0.000 0.992 33 T HN -0.096 8.365 8.240 0.368 0.000 0.483 34 T N 6.336 121.036 114.554 0.243 0.000 2.869 34 T HA -0.297 4.212 4.350 0.265 0.000 0.270 34 T C 0.246 175.081 174.700 0.224 0.000 1.082 34 T CA 3.495 65.733 62.100 0.231 0.000 1.123 34 T CB -0.295 68.670 68.868 0.161 0.000 0.856 34 T HN 0.576 8.916 8.240 0.166 0.000 0.499 35 W N -0.190 121.115 121.300 0.010 0.000 2.331 35 W HA -0.321 4.273 4.660 -0.111 0.000 0.291 35 W C 0.401 176.836 176.519 -0.141 0.000 1.214 35 W CA 0.797 58.063 57.345 -0.132 0.000 1.228 35 W CB 0.397 29.630 29.460 -0.378 0.000 1.135 35 W HN -0.458 7.911 8.180 0.409 0.056 0.537 36 C N -2.946 116.323 119.300 -0.052 0.000 5.885 36 C HA -0.632 3.803 4.460 -0.041 0.000 0.328 36 C C 1.227 176.068 174.990 -0.248 0.000 2.433 36 C CA 3.181 62.100 59.018 -0.165 0.000 2.197 36 C CB -1.514 26.075 27.740 -0.252 0.000 3.236 36 C HN 0.321 8.502 8.230 0.165 0.149 0.260 37 G N 0.162 108.651 108.800 -0.518 0.000 2.665 37 G HA2 -0.391 3.291 3.960 -0.463 0.000 0.326 37 G HA3 -0.391 3.359 3.960 -0.350 0.000 0.326 37 G C -1.979 172.836 174.900 -0.142 0.000 1.231 37 G CA 1.526 46.390 45.100 -0.392 0.000 0.992 37 G HN -0.329 7.563 8.290 -0.663 0.000 0.549 38 P HA -0.133 4.291 4.420 0.007 0.000 0.220 38 P C 0.750 178.034 177.300 -0.028 0.000 1.144 38 P CA 1.669 64.784 63.100 0.026 0.000 0.800 38 P CB -0.103 31.672 31.700 0.125 0.000 0.772 39 C N -2.892 116.385 119.300 -0.037 0.000 2.401 39 C HA -0.429 3.999 4.460 -0.053 0.000 0.276 39 C C 1.120 176.001 174.990 -0.183 0.000 1.233 39 C CA 4.112 63.078 59.018 -0.086 0.000 1.753 39 C CB -0.049 27.637 27.740 -0.091 0.000 2.029 39 C HN -0.241 7.932 8.230 -0.015 0.047 0.478 40 K N -1.080 119.216 120.400 -0.173 0.000 2.296 40 K HA -0.240 3.947 4.320 -0.222 0.000 0.200 40 K C 1.759 178.248 176.600 -0.186 0.000 1.048 40 K CA 2.525 58.698 56.287 -0.189 0.000 0.966 40 K CB -0.696 31.709 32.500 -0.159 0.000 0.754 40 K HN -0.442 7.705 8.250 -0.154 0.010 0.466 41 R N 0.760 121.173 120.500 -0.146 0.000 2.073 41 R HA -0.238 4.041 4.340 -0.102 0.000 0.234 41 R C 2.044 178.251 176.300 -0.156 0.000 1.134 41 R CA 2.887 58.918 56.100 -0.115 0.000 0.952 41 R CB -0.335 29.928 30.300 -0.061 0.000 0.850 41 R HN -0.908 7.153 8.270 -0.126 0.134 0.433 42 L N -1.731 119.373 121.223 -0.198 0.000 2.083 42 L HA -0.296 3.953 4.340 -0.151 0.000 0.209 42 L C 1.981 178.485 176.870 -0.609 0.000 1.083 42 L CA 3.264 57.940 54.840 -0.274 0.000 0.752 42 L CB -0.551 41.387 42.059 -0.202 0.000 0.899 42 L HN -0.098 8.035 8.230 -0.162 0.000 0.433 43 S N -2.606 112.614 115.700 -0.800 0.000 2.419 43 S HA -0.383 2.776 4.470 -2.185 0.000 0.233 43 S C 1.123 175.529 174.600 -0.322 0.000 1.016 43 S CA 3.231 60.858 58.200 -0.954 0.000 0.974 43 S CB -0.145 62.740 63.200 -0.523 0.000 0.786 43 S HN -0.381 7.505 8.310 -0.573 0.080 0.492 44 K N -0.463 119.808 120.400 -0.215 0.000 1.991 44 K HA -0.159 4.122 4.320 -0.065 0.000 0.207 44 K C 1.353 177.923 176.600 -0.051 0.000 1.045 44 K CA 2.148 58.378 56.287 -0.096 0.000 0.937 44 K CB 0.311 32.761 32.500 -0.083 0.000 0.720 44 K HN -0.589 7.359 8.250 -0.247 0.154 0.438 45 V N -3.254 116.624 119.914 -0.060 0.000 2.374 45 V HA -0.118 3.997 4.120 -0.009 0.000 0.241 45 V C 2.339 178.442 176.094 0.017 0.000 1.034 45 V CA 3.008 65.297 62.300 -0.018 0.000 1.037 45 V CB 0.685 32.496 31.823 -0.019 0.000 0.682 45 V HN -0.460 7.672 8.190 -0.098 0.000 0.463 46 V N 0.589 120.518 119.914 0.025 0.000 2.453 46 V HA -0.287 3.865 4.120 0.052 0.000 0.247 46 V C 1.835 178.085 176.094 0.260 0.000 1.048 46 V CA 3.195 65.561 62.300 0.110 0.000 1.049 46 V CB -0.281 31.625 31.823 0.138 0.000 0.672 46 V HN -0.416 7.750 8.190 -0.040 0.000 0.457 47 F N -3.278 116.635 119.950 -0.063 0.000 2.740 47 F HA 0.019 4.483 4.527 -0.105 0.000 0.294 47 F C -0.884 174.878 175.800 -0.062 0.000 1.225 47 F CA -1.512 56.443 58.000 -0.075 0.000 1.426 47 F CB -2.956 36.007 39.000 -0.061 0.000 1.021 47 F HN -0.583 7.851 8.300 0.223 0.000 0.508 48 K N -1.921 118.545 120.400 0.110 0.000 2.502 48 K HA 0.065 4.409 4.320 0.040 0.000 0.211 48 K C -0.980 175.627 176.600 0.013 0.000 1.259 48 K CA -0.513 55.801 56.287 0.045 0.000 0.983 48 K CB 1.758 34.278 32.500 0.034 0.000 1.054 48 K HN -0.859 7.321 8.250 0.110 0.136 0.572 49 D N 1.350 121.753 120.400 0.005 0.000 2.295 49 D HA 0.059 4.693 4.640 -0.009 0.000 0.248 49 D C 0.637 176.919 176.300 -0.031 0.000 1.154 49 D CA 0.156 54.147 54.000 -0.015 0.000 0.857 49 D CB 1.316 42.102 40.800 -0.022 0.000 1.117 49 D HN -0.653 7.731 8.370 0.022 0.000 0.468 50 S N 6.865 122.553 115.700 -0.020 0.000 2.383 50 S HA -0.227 4.225 4.470 -0.030 0.000 0.227 50 S C 1.782 176.381 174.600 -0.002 0.000 1.026 50 S CA 3.429 61.619 58.200 -0.017 0.000 0.981 50 S CB 0.200 63.397 63.200 -0.006 0.000 0.818 50 S HN 0.556 8.859 8.310 -0.013 0.000 0.472 51 L N 2.244 123.469 121.223 0.004 0.000 2.005 51 L HA -0.219 4.154 4.340 0.056 0.000 0.207 51 L C 1.408 178.306 176.870 0.045 0.000 1.072 51 L CA 3.152 58.011 54.840 0.030 0.000 0.744 51 L CB -0.001 42.065 42.059 0.011 0.000 0.895 51 L HN -0.601 7.738 8.230 -0.005 -0.112 0.433 52 V N -1.088 118.813 119.914 -0.023 0.000 2.343 52 V HA -0.545 3.568 4.120 -0.012 0.000 0.247 52 V C 1.668 177.672 176.094 -0.150 0.000 1.051 52 V CA 4.498 66.744 62.300 -0.090 0.000 1.036 52 V CB -0.707 31.005 31.823 -0.184 0.000 0.654 52 V HN 0.342 8.945 8.190 -0.037 -0.435 0.451 53 A N -0.486 122.252 122.820 -0.136 0.000 1.877 53 A HA -0.378 3.780 4.320 -0.271 0.000 0.216 53 A C 1.158 178.758 177.584 0.028 0.000 1.186 53 A CA 3.329 55.281 52.037 -0.143 0.000 0.620 53 A CB -0.933 17.973 19.000 -0.158 0.000 0.822 53 A HN -0.467 7.615 8.150 -0.104 0.006 0.443 54 D N -0.828 119.616 120.400 0.074 0.000 2.104 54 D HA -0.333 4.358 4.640 0.085 0.000 0.194 54 D C 1.716 178.169 176.300 0.254 0.000 0.994 54 D CA 3.526 57.604 54.000 0.129 0.000 0.830 54 D CB 0.127 40.995 40.800 0.113 0.000 0.959 54 D HN -0.043 8.241 8.370 0.042 0.111 0.452 55 Y N 0.493 120.914 120.300 0.201 0.000 2.165 55 Y HA -0.431 4.305 4.550 0.309 0.000 0.286 55 Y C 1.832 177.998 175.900 0.444 0.000 1.155 55 Y CA 3.604 61.873 58.100 0.282 0.000 1.164 55 Y CB 0.096 38.678 38.460 0.202 0.000 0.978 55 Y HN -0.136 8.363 8.280 0.364 0.000 0.513 56 F N -2.167 117.913 119.950 0.218 0.000 2.084 56 F HA -0.393 4.328 4.527 0.323 0.000 0.296 56 F C 2.267 178.182 175.800 0.191 0.000 1.111 56 F CA 2.877 60.983 58.000 0.176 0.000 1.224 56 F CB -0.573 38.418 39.000 -0.015 0.000 0.991 56 F HN -0.540 8.207 8.300 0.745 0.000 0.471 57 N N -2.511 116.365 118.700 0.293 0.000 2.244 57 N HA -0.285 4.563 4.740 0.180 0.000 0.183 57 N C 1.911 177.490 175.510 0.115 0.000 1.016 57 N CA 2.717 55.864 53.050 0.162 0.000 0.866 57 N CB -0.154 38.369 38.487 0.061 0.000 0.980 57 N HN 0.205 8.751 8.380 0.276 0.000 0.430 58 R N -1.651 118.908 120.500 0.099 0.000 2.090 58 R HA -0.177 4.143 4.340 -0.034 0.000 0.219 58 R C 0.850 177.057 176.300 -0.155 0.000 1.100 58 R CA 2.125 58.210 56.100 -0.024 0.000 0.991 58 R CB 0.549 30.827 30.300 -0.037 0.000 0.893 58 R HN -0.213 8.129 8.270 0.162 0.025 0.443 59 H N -4.417 114.489 119.070 -0.273 0.000 2.551 59 H HA -0.017 4.246 4.556 -0.489 0.000 0.266 59 H C 0.320 175.157 175.328 -0.819 0.000 0.977 59 H CA 2.081 57.759 56.048 -0.617 0.000 1.163 59 H CB 0.966 30.128 29.762 -0.999 0.000 1.381 59 H HN -0.505 7.830 8.280 0.092 0.000 0.581 60 F N -3.784 116.158 119.950 -0.013 0.000 2.664 60 F HA 0.382 5.078 4.527 0.020 -0.157 0.317 60 F C -0.837 175.000 175.800 0.061 0.000 1.108 60 F CA -1.756 56.258 58.000 0.024 0.000 0.957 60 F CB 4.110 43.128 39.000 0.029 0.000 1.365 60 F HN -0.706 7.616 8.300 0.129 0.055 0.475 61 V N 2.554 122.648 119.914 0.300 0.000 2.370 61 V HA 0.231 4.458 4.120 0.177 0.000 0.279 61 V C -1.006 175.253 176.094 0.275 0.000 1.029 61 V CA -1.715 60.712 62.300 0.212 0.000 0.870 61 V CB 0.532 32.430 31.823 0.125 0.000 0.984 61 V HN 0.577 8.856 8.190 0.332 0.110 0.451 62 N N 7.029 125.901 118.700 0.287 0.000 2.518 62 N HA 0.133 5.317 4.740 0.534 -0.124 0.283 62 N C -1.096 174.593 175.510 0.298 0.000 1.119 62 N CA -0.374 52.925 53.050 0.414 0.000 0.983 62 N CB 1.226 39.977 38.487 0.439 0.000 1.139 62 N HN 0.412 8.927 8.380 0.224 0.000 0.465 63 L N 1.592 122.967 121.223 0.253 0.000 2.543 63 L HA 0.587 5.227 4.340 0.149 -0.211 0.265 63 L C -2.321 174.522 176.870 -0.044 0.000 0.945 63 L CA -0.452 54.447 54.840 0.098 0.000 0.869 63 L CB 4.772 46.829 42.059 -0.004 0.000 1.294 63 L HN 0.548 8.934 8.230 0.260 0.000 0.405 64 K N 5.925 126.350 120.400 0.041 0.000 2.262 64 K HA 0.308 4.613 4.320 -0.242 -0.130 0.282 64 K C -1.405 175.217 176.600 0.037 0.000 1.066 64 K CA -1.193 55.091 56.287 -0.005 0.000 0.901 64 K CB 0.327 32.935 32.500 0.179 0.000 1.089 64 K HN 0.752 9.091 8.250 0.148 0.000 0.476 65 M N 5.673 125.224 119.600 -0.081 0.000 2.238 65 M HA 0.216 4.651 4.480 -0.074 0.000 0.350 65 M C -1.364 174.752 176.300 -0.308 0.000 1.138 65 M CA -1.654 53.559 55.300 -0.145 0.000 1.040 65 M CB 2.822 35.308 32.600 -0.191 0.000 1.639 65 M HN 0.389 8.478 8.290 -0.149 0.112 0.451 66 D N 6.095 126.352 120.400 -0.239 0.000 2.357 66 D HA 0.070 4.324 4.640 -0.644 0.000 0.242 66 D C -0.346 175.748 176.300 -0.343 0.000 1.153 66 D CA 0.963 54.752 54.000 -0.353 0.000 0.918 66 D CB 2.135 42.849 40.800 -0.144 0.000 1.181 66 D HN 0.371 8.671 8.370 -0.116 0.000 0.435 67 M N -0.812 118.566 119.600 -0.371 0.000 2.260 67 M HA 0.203 4.563 4.480 -0.200 0.000 0.326 67 M C -0.555 175.659 176.300 -0.144 0.000 0.930 67 M CA -0.284 54.868 55.300 -0.247 0.000 1.051 67 M CB 1.065 33.493 32.600 -0.287 0.000 1.748 67 M HN 0.213 8.245 8.290 -0.431 0.000 0.606 68 E N -1.481 118.645 120.200 -0.123 0.000 2.391 68 E HA 0.037 4.357 4.350 -0.049 0.000 0.206 68 E C 0.308 176.883 176.600 -0.042 0.000 0.851 68 E CA 0.111 56.477 56.400 -0.058 0.000 1.059 68 E CB 2.651 32.337 29.700 -0.025 0.000 1.065 68 E HN 0.035 8.642 8.360 -0.161 -0.344 0.512 69 K N -1.600 118.772 120.400 -0.047 0.000 2.331 69 K HA 0.190 4.497 4.320 -0.022 0.000 0.238 69 K C -0.247 176.333 176.600 -0.034 0.000 1.058 69 K CA -1.158 55.112 56.287 -0.027 0.000 0.871 69 K CB 2.085 34.582 32.500 -0.006 0.000 1.292 69 K HN 0.035 8.648 8.250 -0.070 -0.405 0.470 70 G N 0.884 109.673 108.800 -0.017 0.000 2.314 70 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.292 70 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.292 70 G C -0.624 174.265 174.900 -0.019 0.000 1.059 70 G CA 0.663 45.758 45.100 -0.009 0.000 0.982 70 G HN 0.397 8.680 8.290 -0.011 0.000 0.505 71 E N -4.974 115.207 120.200 -0.033 0.000 3.170 71 E HA -0.408 3.911 4.350 -0.052 0.000 0.284 71 E C 0.425 176.993 176.600 -0.054 0.000 0.967 71 E CA 0.296 56.666 56.400 -0.051 0.000 0.919 71 E CB -2.417 27.241 29.700 -0.071 0.000 1.469 71 E HN 0.016 8.358 8.360 -0.030 0.000 0.444 72 G N -0.994 107.773 108.800 -0.056 0.000 2.450 72 G HA2 -0.307 3.610 3.960 -0.071 0.000 0.220 72 G HA3 -0.307 3.657 3.960 -0.097 -0.062 0.220 72 G C 0.552 175.414 174.900 -0.063 0.000 1.130 72 G CA 2.177 47.233 45.100 -0.074 0.000 0.760 72 G HN -0.197 7.909 8.290 -0.053 0.152 0.557 73 V N -2.416 117.465 119.914 -0.055 0.000 2.380 73 V HA -0.428 3.662 4.120 -0.050 0.000 0.251 73 V C 1.285 177.355 176.094 -0.040 0.000 1.063 73 V CA 2.617 64.888 62.300 -0.048 0.000 1.055 73 V CB -0.945 30.852 31.823 -0.043 0.000 0.657 73 V HN -0.249 7.881 8.190 -0.053 0.027 0.455 74 E N 0.544 120.720 120.200 -0.040 0.000 2.047 74 E HA -0.266 4.063 4.350 -0.035 0.000 0.191 74 E C 2.678 179.296 176.600 0.029 0.000 0.987 74 E CA 2.944 59.326 56.400 -0.030 0.000 0.799 74 E CB -0.298 29.363 29.700 -0.064 0.000 0.752 74 E HN -0.734 7.576 8.360 -0.051 0.020 0.449 75 L N -1.677 119.578 121.223 0.054 0.000 2.093 75 L HA -0.299 4.288 4.340 0.412 0.000 0.208 75 L C 2.171 179.120 176.870 0.132 0.000 1.085 75 L CA 2.816 57.758 54.840 0.170 0.000 0.755 75 L CB -0.520 41.552 42.059 0.023 0.000 0.904 75 L HN -0.643 7.590 8.230 0.005 0.000 0.435 76 R N -0.074 120.434 120.500 0.012 0.000 2.083 76 R HA -0.402 3.912 4.340 -0.042 0.000 0.237 76 R C 1.752 178.033 176.300 -0.031 0.000 1.137 76 R CA 3.938 60.020 56.100 -0.029 0.000 0.951 76 R CB -0.092 30.173 30.300 -0.059 0.000 0.851 76 R HN 0.273 8.524 8.270 -0.013 0.011 0.434 77 K N -2.892 117.491 120.400 -0.028 0.000 2.116 77 K HA -0.202 4.074 4.320 -0.073 0.000 0.203 77 K C 2.184 178.750 176.600 -0.057 0.000 1.052 77 K CA 2.761 59.017 56.287 -0.052 0.000 0.952 77 K CB -0.077 32.394 32.500 -0.049 0.000 0.729 77 K HN -0.435 7.804 8.250 -0.019 0.000 0.446 78 K N -2.236 118.144 120.400 -0.033 0.000 2.186 78 K HA -0.171 4.065 4.320 -0.140 0.000 0.202 78 K C 1.680 178.132 176.600 -0.247 0.000 1.052 78 K CA 2.256 58.464 56.287 -0.132 0.000 0.965 78 K CB 0.467 32.882 32.500 -0.142 0.000 0.746 78 K HN -0.234 8.029 8.250 0.022 0.000 0.457 79 Y N -2.972 117.289 120.300 -0.064 0.000 2.457 79 Y HA 0.032 4.556 4.550 -0.043 0.000 0.263 79 Y C -0.834 175.009 175.900 -0.094 0.000 1.164 79 Y CA -0.163 57.900 58.100 -0.063 0.000 1.274 79 Y CB 0.577 39.001 38.460 -0.060 0.000 1.097 79 Y HN -0.330 7.968 8.280 0.199 0.102 0.523 80 G N -0.517 108.257 108.800 -0.042 0.000 2.438 80 G HA2 -0.480 3.339 3.960 -0.236 0.000 0.272 80 G HA3 -0.480 3.389 3.960 -0.152 0.000 0.272 80 G C -0.542 174.160 174.900 -0.330 0.000 0.991 80 G CA 0.111 45.095 45.100 -0.194 0.000 1.348 80 G HN -0.593 7.616 8.290 -0.039 0.058 0.483 81 V N 1.332 121.071 119.914 -0.292 0.000 2.686 81 V HA -0.134 3.887 4.120 -0.165 0.000 0.295 81 V C -0.447 175.374 176.094 -0.455 0.000 1.055 81 V CA 0.522 62.666 62.300 -0.261 0.000 1.050 81 V CB 0.859 32.596 31.823 -0.144 0.000 0.984 81 V HN -0.484 7.580 8.190 -0.211 0.000 0.482 82 H N 7.142 126.164 119.070 -0.080 0.000 3.067 82 H HA 0.314 4.811 4.556 -0.098 0.000 0.241 82 H C -0.600 174.619 175.328 -0.182 0.000 0.961 82 H CA 0.490 56.474 56.048 -0.107 0.000 1.123 82 H CB 2.036 31.747 29.762 -0.086 0.000 1.448 82 H HN 0.700 8.957 8.280 -0.039 0.000 0.457 83 A N -1.217 121.545 122.820 -0.097 0.000 3.827 83 A HA 0.342 4.340 4.320 -0.536 0.000 0.199 83 A C -0.995 176.423 177.584 -0.277 0.000 0.867 83 A CA -0.511 51.319 52.037 -0.345 0.000 0.776 83 A CB 1.260 20.093 19.000 -0.279 0.000 1.446 83 A HN -0.248 7.883 8.150 -0.031 0.000 0.768 84 Y N -2.395 117.944 120.300 0.066 0.000 2.266 84 Y HA 0.267 4.872 4.550 0.092 0.000 0.294 84 Y C -1.163 174.800 175.900 0.106 0.000 1.127 84 Y CA 0.123 58.291 58.100 0.113 0.000 1.140 84 Y CB -0.961 37.633 38.460 0.224 0.000 1.071 84 Y HN 0.148 8.244 8.280 -0.307 0.000 0.525 85 P HA 0.535 5.168 4.420 0.166 -0.114 0.301 85 P C -1.609 175.737 177.300 0.076 0.000 1.348 85 P CA -0.821 62.375 63.100 0.160 0.000 0.826 85 P CB 0.706 32.508 31.700 0.170 0.000 0.945 86 T N 5.837 120.397 114.554 0.011 0.000 2.879 86 T HA 0.530 5.015 4.350 -0.012 -0.142 0.290 86 T C -1.754 172.853 174.700 -0.155 0.000 0.993 86 T CA -0.379 61.692 62.100 -0.050 0.000 0.975 86 T CB 3.108 71.936 68.868 -0.067 0.000 0.981 86 T HN 0.837 9.081 8.240 0.006 0.000 0.439 87 L N 6.426 127.544 121.223 -0.175 0.000 2.287 87 L HA 0.491 4.654 4.340 -0.525 -0.138 0.287 87 L C -1.885 174.667 176.870 -0.530 0.000 1.022 87 L CA -1.064 53.536 54.840 -0.399 0.000 0.814 87 L CB 1.552 43.464 42.059 -0.245 0.000 1.217 87 L HN 0.847 9.027 8.230 -0.082 0.000 0.420 88 L N 1.770 122.617 121.223 -0.626 0.000 2.287 88 L HA 0.392 4.543 4.340 -0.314 0.000 0.287 88 L C -1.104 175.488 176.870 -0.463 0.000 1.022 88 L CA -1.085 53.478 54.840 -0.461 0.000 0.814 88 L CB 1.409 43.222 42.059 -0.411 0.000 1.217 88 L HN 0.784 8.595 8.230 -0.699 0.000 0.420 89 F N 3.587 123.579 119.950 0.070 0.000 2.350 89 F HA 0.322 4.922 4.527 0.122 0.000 0.365 89 F C -1.005 174.859 175.800 0.107 0.000 1.122 89 F CA -0.745 57.325 58.000 0.117 0.000 1.139 89 F CB 0.284 39.379 39.000 0.158 0.000 1.220 89 F HN 0.188 8.537 8.300 0.082 0.000 0.499 90 I N 3.513 124.207 120.570 0.206 0.000 2.545 90 I HA 0.491 4.892 4.170 0.177 -0.125 0.292 90 I C -2.209 173.999 176.117 0.151 0.000 1.040 90 I CA -2.525 58.861 61.300 0.144 0.000 1.068 90 I CB 4.364 42.381 38.000 0.029 0.000 1.251 90 I HN 0.522 8.844 8.210 0.187 0.000 0.424 91 N N 8.909 127.690 118.700 0.135 0.000 2.381 91 N HA 0.162 4.981 4.740 0.131 0.000 0.254 91 N C 0.902 176.452 175.510 0.068 0.000 1.264 91 N CA -0.255 52.861 53.050 0.110 0.000 0.942 91 N CB 0.373 38.918 38.487 0.097 0.000 1.190 91 N HN 0.701 9.057 8.380 0.138 0.106 0.495 92 S N -0.133 115.599 115.700 0.052 0.000 2.474 92 S HA -0.196 4.280 4.470 0.010 0.000 0.235 92 S C 0.315 174.929 174.600 0.025 0.000 0.997 92 S CA 2.550 60.766 58.200 0.026 0.000 0.949 92 S CB -0.153 63.059 63.200 0.022 0.000 0.766 92 S HN 0.500 8.844 8.310 0.057 0.000 0.517 93 S N -0.791 114.934 115.700 0.041 0.000 2.515 93 S HA -0.031 4.465 4.470 0.043 0.000 0.231 93 S C 0.497 175.135 174.600 0.063 0.000 0.987 93 S CA 0.437 58.666 58.200 0.049 0.000 0.936 93 S CB 0.055 63.287 63.200 0.053 0.000 0.766 93 S HN -0.257 8.042 8.310 0.049 0.040 0.528 94 G N 0.260 109.096 108.800 0.061 0.000 2.131 94 G HA2 -0.341 3.641 3.960 0.036 0.000 0.223 94 G HA3 -0.341 3.687 3.960 0.113 0.000 0.223 94 G C -1.863 173.119 174.900 0.136 0.000 0.990 94 G CA -0.106 45.045 45.100 0.086 0.000 0.671 94 G HN -0.182 7.950 8.290 0.049 0.187 0.521 95 E N -1.658 118.615 120.200 0.122 0.000 2.183 95 E HA 0.283 4.736 4.350 0.172 0.000 0.271 95 E C -1.175 175.523 176.600 0.163 0.000 0.919 95 E CA -2.516 53.971 56.400 0.144 0.000 0.781 95 E CB 2.400 32.166 29.700 0.111 0.000 1.140 95 E HN -0.796 7.589 8.360 0.100 0.036 0.402 96 V N 0.464 120.503 119.914 0.209 0.000 2.607 96 V HA 0.368 4.756 4.120 0.210 -0.142 0.289 96 V C 0.065 176.289 176.094 0.216 0.000 1.053 96 V CA -0.808 61.628 62.300 0.228 0.000 0.996 96 V CB 0.745 32.741 31.823 0.288 0.000 0.995 96 V HN 0.388 8.718 8.190 0.233 0.000 0.476 97 V N -1.090 118.976 119.914 0.254 0.000 3.307 97 V HA 0.103 4.335 4.120 0.187 0.000 0.253 97 V C -0.957 175.336 176.094 0.332 0.000 1.149 97 V CA 0.333 62.776 62.300 0.238 0.000 1.112 97 V CB 1.207 33.148 31.823 0.197 0.000 0.777 97 V HN 0.290 8.656 8.190 0.294 0.000 0.464 98 Y N -0.750 119.691 120.300 0.235 0.000 2.465 98 Y HA 0.079 4.741 4.550 0.186 0.000 0.323 98 Y C -2.825 173.291 175.900 0.360 0.000 1.191 98 Y CA 0.058 58.313 58.100 0.258 0.000 1.082 98 Y CB 3.380 41.954 38.460 0.189 0.000 1.334 98 Y HN -0.943 7.597 8.280 0.434 0.000 0.449 99 R N 6.188 126.503 120.500 -0.309 0.000 2.246 99 R HA 0.313 4.612 4.340 -0.067 0.000 0.332 99 R C -1.514 174.501 176.300 -0.474 0.000 0.974 99 R CA -1.135 54.826 56.100 -0.232 0.000 0.837 99 R CB 1.164 31.421 30.300 -0.073 0.000 1.145 99 R HN 0.245 8.226 8.270 -0.481 0.000 0.467 100 L N 7.013 128.144 121.223 -0.154 0.000 2.268 100 L HA 0.219 4.521 4.340 -0.063 0.000 0.289 100 L C -2.037 174.845 176.870 0.020 0.000 1.064 100 L CA -0.762 54.100 54.840 0.036 0.000 0.824 100 L CB 1.107 43.408 42.059 0.403 0.000 1.202 100 L HN 0.843 9.034 8.230 -0.066 0.000 0.433 101 V N 8.264 128.187 119.914 0.016 0.000 2.320 101 V HA -0.026 4.117 4.120 0.039 0.000 0.265 101 V C -0.091 176.042 176.094 0.065 0.000 1.048 101 V CA -0.032 62.294 62.300 0.044 0.000 0.865 101 V CB -0.538 31.323 31.823 0.063 0.000 1.043 101 V HN 0.216 8.399 8.190 -0.013 0.000 0.474 102 G N 7.304 116.149 108.800 0.075 0.000 2.423 102 G HA2 -0.218 3.790 3.960 0.079 0.000 0.684 102 G HA3 -0.218 3.789 3.960 0.079 0.000 0.684 102 G C -2.500 172.473 174.900 0.122 0.000 1.309 102 G CA -0.776 44.376 45.100 0.087 0.000 0.950 102 G HN -0.316 8.014 8.290 0.067 0.000 0.587 103 A N -0.899 121.996 122.820 0.125 0.000 2.374 103 A HA 0.491 4.911 4.320 0.166 0.000 0.305 103 A C -1.730 175.927 177.584 0.121 0.000 1.053 103 A CA -0.352 51.769 52.037 0.140 0.000 0.726 103 A CB 2.150 21.233 19.000 0.138 0.000 1.229 103 A HN 0.060 8.277 8.150 0.112 0.000 0.431 104 E N 1.917 122.194 120.200 0.128 0.000 2.396 104 E HA 0.140 4.543 4.350 0.088 0.000 0.251 104 E C -1.712 174.944 176.600 0.094 0.000 0.949 104 E CA -1.851 54.610 56.400 0.103 0.000 0.834 104 E CB 2.301 32.062 29.700 0.102 0.000 1.309 104 E HN 0.054 8.507 8.360 0.155 0.000 0.405 105 D N -1.120 119.323 120.400 0.072 0.000 2.368 105 D HA -0.077 4.594 4.640 0.052 0.000 0.240 105 D C 1.144 177.483 176.300 0.065 0.000 1.169 105 D CA -0.051 53.983 54.000 0.057 0.000 0.906 105 D CB 1.231 42.055 40.800 0.041 0.000 1.187 105 D HN -0.304 8.105 8.370 0.066 0.000 0.435 106 A N 3.985 126.835 122.820 0.050 0.000 1.881 106 A HA -0.225 4.135 4.320 0.067 0.000 0.219 106 A C -0.655 176.958 177.584 0.049 0.000 1.215 106 A CA 4.732 56.798 52.037 0.048 0.000 0.648 106 A CB -2.296 16.716 19.000 0.020 0.000 0.832 106 A HN 0.583 8.755 8.150 0.037 0.000 0.455 107 P HA -0.201 4.225 4.420 0.011 0.000 0.216 107 P C 1.818 179.142 177.300 0.039 0.000 1.150 107 P CA 2.721 65.834 63.100 0.023 0.000 0.837 107 P CB -0.474 31.232 31.700 0.011 0.000 0.786 108 E N -0.792 119.440 120.200 0.053 0.000 2.106 108 E HA -0.207 4.172 4.350 0.048 0.000 0.192 108 E C 2.234 178.895 176.600 0.102 0.000 0.984 108 E CA 2.565 59.003 56.400 0.065 0.000 0.806 108 E CB -0.390 29.350 29.700 0.066 0.000 0.750 108 E HN -0.546 7.832 8.360 0.050 0.012 0.458 109 L N 0.466 121.769 121.223 0.134 0.000 1.994 109 L HA -0.265 4.211 4.340 0.228 0.000 0.208 109 L C 1.712 178.729 176.870 0.245 0.000 1.071 109 L CA 3.146 58.113 54.840 0.212 0.000 0.745 109 L CB -0.700 41.498 42.059 0.233 0.000 0.892 109 L HN 0.438 8.550 8.230 0.113 0.186 0.431 110 L N -1.686 119.660 121.223 0.206 0.000 2.079 110 L HA -0.392 4.181 4.340 0.388 0.000 0.210 110 L C 1.294 178.216 176.870 0.086 0.000 1.081 110 L CA 3.318 58.284 54.840 0.209 0.000 0.752 110 L CB -0.453 41.671 42.059 0.108 0.000 0.896 110 L HN 0.370 8.692 8.230 0.154 0.000 0.433 111 K N -0.942 119.487 120.400 0.049 0.000 2.026 111 K HA -0.424 3.878 4.320 -0.030 0.000 0.208 111 K C 2.127 178.714 176.600 -0.023 0.000 1.048 111 K CA 3.505 59.792 56.287 -0.000 0.000 0.929 111 K CB -0.286 32.218 32.500 0.006 0.000 0.713 111 K HN -0.399 7.795 8.250 0.065 0.095 0.439 112 K N -1.363 119.056 120.400 0.032 0.000 2.147 112 K HA -0.250 4.037 4.320 -0.055 0.000 0.205 112 K C 2.655 179.187 176.600 -0.113 0.000 1.049 112 K CA 2.059 58.355 56.287 0.015 0.000 0.936 112 K CB -0.680 31.930 32.500 0.183 0.000 0.722 112 K HN -0.034 8.090 8.250 0.082 0.175 0.446 113 V N 0.203 120.083 119.914 -0.056 0.000 2.261 113 V HA -0.566 3.122 4.120 -0.720 0.000 0.246 113 V C 1.444 177.279 176.094 -0.432 0.000 1.047 113 V CA 4.649 66.740 62.300 -0.347 0.000 1.015 113 V CB -0.315 31.406 31.823 -0.170 0.000 0.642 113 V HN 0.105 8.245 8.190 0.078 0.096 0.446 114 K N -0.091 120.187 120.400 -0.203 0.000 2.025 114 K HA -0.332 3.922 4.320 -0.110 0.000 0.207 114 K C 2.308 178.779 176.600 -0.215 0.000 1.049 114 K CA 3.470 59.667 56.287 -0.151 0.000 0.933 114 K CB -0.154 32.297 32.500 -0.082 0.000 0.714 114 K HN -0.707 7.471 8.250 -0.120 0.000 0.438 115 L N -2.319 118.757 121.223 -0.245 0.000 2.191 115 L HA -0.117 4.240 4.340 -0.192 -0.132 0.212 115 L C 2.296 178.893 176.870 -0.454 0.000 1.103 115 L CA 2.917 57.593 54.840 -0.273 0.000 0.769 115 L CB -0.516 41.407 42.059 -0.227 0.000 0.908 115 L HN 0.196 8.300 8.230 -0.210 0.000 0.438 116 G N -1.466 106.910 108.800 -0.706 0.000 2.396 116 G HA2 -0.153 3.039 3.960 -1.280 0.000 0.214 116 G HA3 -0.153 3.046 3.960 -1.268 0.000 0.214 116 G C 1.148 175.805 174.900 -0.405 0.000 1.166 116 G CA 1.820 46.331 45.100 -0.981 0.000 0.793 116 G HN -0.259 7.517 8.290 -0.635 0.133 0.533 117 V N 0.050 119.747 119.914 -0.361 0.000 2.446 117 V HA -0.226 3.854 4.120 -0.068 0.000 0.244 117 V C 0.211 176.256 176.094 -0.082 0.000 1.039 117 V CA 2.704 64.916 62.300 -0.146 0.000 1.045 117 V CB 0.589 32.367 31.823 -0.075 0.000 0.681 117 V HN -0.552 7.362 8.190 -0.459 0.000 0.459 118 E N 1.047 121.181 120.200 -0.110 0.000 2.593 118 E HA 0.182 4.505 4.350 -0.044 0.000 0.232 118 E C -1.327 175.221 176.600 -0.086 0.000 1.026 118 E CA -1.480 54.879 56.400 -0.069 0.000 0.772 118 E CB 0.518 30.191 29.700 -0.045 0.000 1.310 118 E HN 0.084 8.239 8.360 -0.160 0.109 0.413 119 S N 5.730 121.382 115.700 -0.079 0.000 2.455 119 S HA 0.077 4.578 4.470 -0.111 -0.097 0.278 119 S C 0.371 174.944 174.600 -0.045 0.000 1.216 119 S CA 0.382 58.535 58.200 -0.078 0.000 1.055 119 S CB 0.028 63.192 63.200 -0.059 0.000 0.939 119 S HN 0.258 8.532 8.310 -0.060 0.000 0.494 120 E N 4.844 125.016 120.200 -0.046 0.000 2.280 120 E HA 0.214 4.551 4.350 -0.023 0.000 0.264 120 E C -0.113 176.474 176.600 -0.021 0.000 1.064 120 E CA -0.218 56.165 56.400 -0.029 0.000 0.900 120 E CB 0.923 30.605 29.700 -0.029 0.000 1.123 120 E HN 0.120 8.444 8.360 -0.060 0.000 0.418 121 G N 0.000 108.792 108.800 -0.013 0.000 5.446 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 121 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 121 G HN 0.000 8.283 8.290 -0.012 0.000 0.925