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 2jpu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSISTSAEVY YEEAEEFLSK GDLVQACEKY YKAAEEAIKL LVIENNLKEI DATA SEQUENCE TNNVKNKGRW KSENLFKASK LLRSNNTEIP ILWKSAWTLH VEGFHELSLN DATA SEQUENCE EKEVKKLKED VRKLVIFAVN SLEHHHHHH 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 4.503 4.480 0.038 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 S N 1.295 117.047 115.700 0.087 0.000 2.436 2 S HA 0.016 4.534 4.470 0.081 0.000 0.228 2 S C 0.322 174.998 174.600 0.126 0.000 1.014 2 S CA 0.728 59.000 58.200 0.121 0.000 0.950 2 S CB 0.418 63.755 63.200 0.230 0.000 0.784 2 S HN 0.108 8.470 8.310 0.087 0.000 0.504 3 I N -5.474 115.171 120.570 0.126 0.000 3.078 3 I HA 0.059 4.313 4.170 0.140 0.000 0.318 3 I C -0.576 175.595 176.117 0.090 0.000 1.016 3 I CA -0.426 60.953 61.300 0.133 0.000 1.130 3 I CB 1.278 39.386 38.000 0.180 0.000 1.397 3 I HN -0.699 7.579 8.210 0.114 0.000 0.570 4 S N -1.571 114.180 115.700 0.084 0.000 3.866 4 S HA -0.273 4.391 4.470 0.060 -0.158 0.427 4 S C -0.336 174.292 174.600 0.047 0.000 0.891 4 S CA 1.137 59.374 58.200 0.061 0.000 1.275 4 S CB -1.328 61.905 63.200 0.056 0.000 0.872 4 S HN 0.209 8.810 8.310 0.096 -0.233 0.562 5 T N -3.965 110.613 114.554 0.040 0.000 2.698 5 T HA 0.017 4.382 4.350 0.024 0.000 0.295 5 T C 1.524 176.256 174.700 0.054 0.000 1.007 5 T CA -0.928 61.190 62.100 0.030 0.000 0.980 5 T CB 1.720 70.591 68.868 0.005 0.000 1.036 5 T HN 0.134 8.882 8.240 0.038 -0.486 0.526 6 S N 1.962 117.699 115.700 0.061 0.000 2.383 6 S HA -0.428 4.139 4.470 0.161 0.000 0.229 6 S C 1.781 176.511 174.600 0.216 0.000 1.030 6 S CA 4.489 62.777 58.200 0.147 0.000 1.002 6 S CB -0.510 62.758 63.200 0.114 0.000 0.829 6 S HN 0.719 9.046 8.310 0.029 0.000 0.467 7 A N 2.007 124.888 122.820 0.103 0.000 1.877 7 A HA -0.262 4.130 4.320 0.120 0.000 0.216 7 A C 1.823 179.498 177.584 0.151 0.000 1.186 7 A CA 2.761 54.859 52.037 0.102 0.000 0.620 7 A CB -0.772 18.239 19.000 0.017 0.000 0.822 7 A HN 0.334 8.498 8.150 0.045 0.013 0.443 8 E N -0.993 119.265 120.200 0.098 0.000 2.077 8 E HA -0.390 4.032 4.350 0.121 0.000 0.193 8 E C 2.628 179.316 176.600 0.147 0.000 0.989 8 E CA 2.845 59.313 56.400 0.112 0.000 0.800 8 E CB -0.146 29.590 29.700 0.060 0.000 0.746 8 E HN -0.695 7.702 8.360 0.062 0.000 0.452 9 V N 0.839 120.815 119.914 0.103 0.000 2.261 9 V HA -0.513 3.611 4.120 0.007 0.000 0.246 9 V C 2.130 178.212 176.094 -0.019 0.000 1.047 9 V CA 4.773 67.083 62.300 0.016 0.000 1.015 9 V CB 0.030 31.821 31.823 -0.053 0.000 0.642 9 V HN 0.232 8.485 8.190 0.105 0.000 0.446 10 Y N -1.396 118.920 120.300 0.027 0.000 2.293 10 Y HA -0.306 4.386 4.550 -0.043 -0.168 0.291 10 Y C 2.605 178.491 175.900 -0.023 0.000 1.137 10 Y CA 3.494 61.589 58.100 -0.008 0.000 1.202 10 Y CB -0.264 38.197 38.460 0.001 0.000 0.990 10 Y HN -0.130 8.342 8.280 0.320 0.000 0.537 11 Y N 0.422 120.762 120.300 0.067 0.000 2.224 11 Y HA -0.509 3.990 4.550 -0.085 0.000 0.289 11 Y C 1.381 177.249 175.900 -0.053 0.000 1.146 11 Y CA 3.676 61.771 58.100 -0.008 0.000 1.182 11 Y CB -0.034 38.465 38.460 0.065 0.000 0.983 11 Y HN 0.292 8.766 8.280 0.343 0.012 0.524 12 E N -0.769 119.458 120.200 0.044 0.000 2.106 12 E HA -0.412 3.909 4.350 -0.049 0.000 0.192 12 E C 2.393 178.943 176.600 -0.084 0.000 0.984 12 E CA 3.369 59.754 56.400 -0.025 0.000 0.806 12 E CB -0.234 29.487 29.700 0.036 0.000 0.750 12 E HN -0.098 8.255 8.360 0.146 0.095 0.458 13 E N -0.622 119.521 120.200 -0.096 0.000 2.150 13 E HA -0.295 4.051 4.350 -0.007 0.000 0.193 13 E C 2.339 178.872 176.600 -0.112 0.000 0.985 13 E CA 2.544 58.891 56.400 -0.087 0.000 0.814 13 E CB -0.283 29.311 29.700 -0.177 0.000 0.752 13 E HN -0.024 8.210 8.360 -0.087 0.074 0.466 14 A N 0.606 123.255 122.820 -0.285 0.000 1.877 14 A HA -0.401 3.695 4.320 -0.374 0.000 0.216 14 A C 1.998 179.380 177.584 -0.337 0.000 1.186 14 A CA 3.647 55.377 52.037 -0.511 0.000 0.620 14 A CB -0.827 17.417 19.000 -1.260 0.000 0.822 14 A HN 0.383 8.172 8.150 -0.277 0.194 0.443 15 E N -1.658 118.342 120.200 -0.333 0.000 2.085 15 E HA -0.343 3.931 4.350 -0.127 0.000 0.194 15 E C 2.631 179.207 176.600 -0.041 0.000 0.994 15 E CA 2.615 58.913 56.400 -0.170 0.000 0.801 15 E CB -0.896 28.693 29.700 -0.186 0.000 0.743 15 E HN -0.079 7.959 8.360 -0.429 0.065 0.453 16 E N -0.463 119.737 120.200 -0.001 0.000 2.038 16 E HA -0.268 4.083 4.350 0.002 0.000 0.195 16 E C 2.771 179.408 176.600 0.063 0.000 1.000 16 E CA 2.899 59.328 56.400 0.047 0.000 0.803 16 E CB -0.165 29.599 29.700 0.108 0.000 0.750 16 E HN -0.195 8.073 8.360 -0.029 0.074 0.448 17 F N -1.397 118.509 119.950 -0.075 0.000 2.259 17 F HA -0.220 4.287 4.527 -0.034 0.000 0.298 17 F C 2.209 177.996 175.800 -0.023 0.000 1.088 17 F CA 3.106 61.079 58.000 -0.045 0.000 1.358 17 F CB -0.040 38.933 39.000 -0.044 0.000 1.040 17 F HN -0.376 8.161 8.300 0.396 0.000 0.505 18 L N -0.640 120.669 121.223 0.145 0.000 2.079 18 L HA -0.319 4.106 4.340 0.141 0.000 0.210 18 L C 1.078 177.981 176.870 0.055 0.000 1.081 18 L CA 2.878 57.786 54.840 0.113 0.000 0.752 18 L CB -0.032 42.104 42.059 0.128 0.000 0.896 18 L HN 0.213 8.408 8.230 0.122 0.108 0.433 19 S N -2.900 112.813 115.700 0.022 0.000 2.558 19 S HA -0.121 4.352 4.470 0.006 0.000 0.217 19 S C 0.933 175.510 174.600 -0.039 0.000 0.975 19 S CA 2.256 60.454 58.200 -0.004 0.000 0.912 19 S CB 0.053 63.248 63.200 -0.008 0.000 0.776 19 S HN -0.436 7.876 8.310 0.023 0.012 0.526 20 K N 0.866 121.222 120.400 -0.074 0.000 2.228 20 K HA -0.039 4.201 4.320 -0.134 0.000 0.202 20 K C 0.992 177.532 176.600 -0.100 0.000 1.051 20 K CA 0.193 56.392 56.287 -0.146 0.000 0.960 20 K CB 0.347 32.643 32.500 -0.340 0.000 0.743 20 K HN -0.457 7.560 8.250 -0.052 0.201 0.458 21 G N -2.369 106.402 108.800 -0.049 0.000 2.227 21 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.168 21 G HA3 -0.245 3.694 3.960 -0.036 0.000 0.168 21 G C -1.372 173.532 174.900 0.006 0.000 1.006 21 G CA -0.529 44.558 45.100 -0.022 0.000 0.684 21 G HN -0.499 7.755 8.290 -0.026 0.021 0.489 22 D N 0.992 121.412 120.400 0.034 0.000 2.471 22 D HA 0.335 5.012 4.640 0.061 0.000 0.245 22 D C -0.159 176.222 176.300 0.136 0.000 1.116 22 D CA -1.075 52.979 54.000 0.090 0.000 0.853 22 D CB 0.943 41.827 40.800 0.140 0.000 1.123 22 D HN -0.438 7.945 8.370 0.021 0.000 0.540 23 L N 3.938 125.222 121.223 0.101 0.000 2.270 23 L HA -0.099 4.330 4.340 0.149 0.000 0.210 23 L C 1.346 178.288 176.870 0.121 0.000 1.104 23 L CA 2.030 56.940 54.840 0.116 0.000 0.804 23 L CB -0.050 42.055 42.059 0.076 0.000 0.937 23 L HN 0.517 8.790 8.230 0.072 0.000 0.450 24 V N 1.272 121.241 119.914 0.090 0.000 2.283 24 V HA -0.464 3.686 4.120 0.050 0.000 0.243 24 V C 2.081 178.215 176.094 0.067 0.000 1.039 24 V CA 4.192 66.529 62.300 0.061 0.000 1.016 24 V CB -0.376 31.463 31.823 0.027 0.000 0.650 24 V HN -0.663 7.636 8.190 0.085 -0.058 0.449 25 Q N -2.376 117.476 119.800 0.086 0.000 2.226 25 Q HA -0.405 3.925 4.340 -0.017 0.000 0.204 25 Q C 2.347 178.308 176.000 -0.066 0.000 0.975 25 Q CA 2.867 58.676 55.803 0.011 0.000 0.866 25 Q CB -0.201 28.576 28.738 0.065 0.000 0.915 25 Q HN 0.448 9.267 8.270 0.127 -0.473 0.440 26 A N -1.315 121.539 122.820 0.056 0.000 1.969 26 A HA -0.199 4.041 4.320 -0.134 0.000 0.218 26 A C 1.239 178.876 177.584 0.088 0.000 1.169 26 A CA 2.744 54.790 52.037 0.015 0.000 0.635 26 A CB -0.735 18.352 19.000 0.145 0.000 0.810 26 A HN -0.190 8.023 8.150 0.146 0.026 0.445 27 C N -2.484 116.952 119.300 0.227 0.000 2.422 27 C HA -0.346 4.486 4.460 0.620 0.000 0.279 27 C C 1.498 176.636 174.990 0.246 0.000 1.305 27 C CA 4.513 63.725 59.018 0.322 0.000 1.757 27 C CB -0.256 27.591 27.740 0.178 0.000 1.962 27 C HN -0.363 7.835 8.230 0.168 0.134 0.499 28 E N -0.289 119.995 120.200 0.139 0.000 2.106 28 E HA -0.378 4.093 4.350 0.201 0.000 0.192 28 E C 1.722 178.423 176.600 0.169 0.000 0.984 28 E CA 3.181 59.673 56.400 0.153 0.000 0.806 28 E CB -0.494 29.259 29.700 0.089 0.000 0.750 28 E HN -0.123 8.267 8.360 0.083 0.020 0.458 29 K N -0.818 119.634 120.400 0.086 0.000 2.103 29 K HA -0.192 4.283 4.320 0.258 0.000 0.204 29 K C 2.513 179.176 176.600 0.105 0.000 1.052 29 K CA 2.284 58.639 56.287 0.112 0.000 0.945 29 K CB -0.455 32.025 32.500 -0.034 0.000 0.722 29 K HN -0.671 7.479 8.250 0.011 0.106 0.443 30 Y N 0.274 120.669 120.300 0.160 0.000 2.145 30 Y HA -0.408 4.276 4.550 0.223 0.000 0.286 30 Y C 2.087 178.101 175.900 0.190 0.000 1.145 30 Y CA 3.880 62.090 58.100 0.184 0.000 1.148 30 Y CB -0.388 38.164 38.460 0.154 0.000 0.981 30 Y HN -0.064 8.192 8.280 0.083 0.074 0.507 31 Y N -0.463 119.969 120.300 0.219 0.000 2.145 31 Y HA -0.558 4.070 4.550 0.130 0.000 0.286 31 Y C 1.632 177.600 175.900 0.113 0.000 1.145 31 Y CA 3.957 62.129 58.100 0.120 0.000 1.148 31 Y CB 0.030 38.508 38.460 0.031 0.000 0.981 31 Y HN 0.215 8.762 8.280 0.445 0.000 0.507 32 K N -2.077 118.303 120.400 -0.034 0.000 2.217 32 K HA -0.389 3.713 4.320 -0.363 0.000 0.202 32 K C 1.964 178.394 176.600 -0.283 0.000 1.051 32 K CA 3.030 59.136 56.287 -0.302 0.000 0.952 32 K CB -0.252 31.932 32.500 -0.527 0.000 0.736 32 K HN -0.132 8.203 8.250 0.142 0.000 0.453 33 A N -0.523 122.263 122.820 -0.056 0.000 1.898 33 A HA -0.214 4.131 4.320 0.041 0.000 0.216 33 A C 1.629 179.239 177.584 0.043 0.000 1.181 33 A CA 2.982 55.059 52.037 0.067 0.000 0.620 33 A CB -0.776 18.374 19.000 0.250 0.000 0.819 33 A HN 0.182 8.237 8.150 0.040 0.119 0.442 34 A N -1.655 121.218 122.820 0.088 0.000 1.930 34 A HA -0.358 4.022 4.320 0.101 0.000 0.217 34 A C 1.476 179.095 177.584 0.058 0.000 1.175 34 A CA 2.825 54.940 52.037 0.129 0.000 0.627 34 A CB -0.729 18.428 19.000 0.261 0.000 0.815 34 A HN -0.188 7.955 8.150 0.118 0.079 0.443 35 E N -0.640 119.570 120.200 0.016 0.000 2.038 35 E HA -0.497 3.668 4.350 -0.309 0.000 0.195 35 E C 2.172 178.603 176.600 -0.282 0.000 1.000 35 E CA 3.423 59.733 56.400 -0.151 0.000 0.803 35 E CB -0.096 29.506 29.700 -0.163 0.000 0.750 35 E HN 0.084 8.341 8.360 -0.051 0.073 0.448 36 E N -1.479 118.582 120.200 -0.231 0.000 2.085 36 E HA -0.317 3.848 4.350 -0.309 0.000 0.194 36 E C 2.331 178.806 176.600 -0.208 0.000 0.994 36 E CA 2.607 58.867 56.400 -0.234 0.000 0.801 36 E CB -0.632 28.979 29.700 -0.149 0.000 0.743 36 E HN -0.196 8.041 8.360 -0.205 0.000 0.453 37 A N -0.039 122.698 122.820 -0.138 0.000 1.908 37 A HA -0.307 3.960 4.320 -0.088 0.000 0.218 37 A C 2.136 179.632 177.584 -0.146 0.000 1.181 37 A CA 3.245 55.221 52.037 -0.101 0.000 0.627 37 A CB -0.737 18.241 19.000 -0.036 0.000 0.818 37 A HN -0.318 7.770 8.150 -0.104 0.000 0.445 38 I N -1.952 118.477 120.570 -0.235 0.000 2.179 38 I HA -0.553 3.480 4.170 -0.228 0.000 0.242 38 I C 2.120 178.050 176.117 -0.312 0.000 1.088 38 I CA 2.405 63.516 61.300 -0.315 0.000 1.357 38 I CB -1.322 36.328 38.000 -0.584 0.000 1.051 38 I HN 0.027 8.091 8.210 -0.243 0.000 0.409 39 K N -0.122 120.018 120.400 -0.434 0.000 2.063 39 K HA -0.403 3.448 4.320 -0.781 0.000 0.208 39 K C 2.899 179.286 176.600 -0.355 0.000 1.048 39 K CA 3.745 59.657 56.287 -0.624 0.000 0.928 39 K CB -0.238 31.752 32.500 -0.849 0.000 0.713 39 K HN -0.164 7.756 8.250 -0.442 0.065 0.442 40 L N -0.870 120.206 121.223 -0.246 0.000 2.046 40 L HA -0.325 3.932 4.340 -0.138 0.000 0.208 40 L C 1.927 178.742 176.870 -0.093 0.000 1.077 40 L CA 3.484 58.236 54.840 -0.146 0.000 0.747 40 L CB -0.247 41.740 42.059 -0.120 0.000 0.896 40 L HN 0.155 8.231 8.230 -0.257 0.000 0.432 41 L N -2.123 119.052 121.223 -0.081 0.000 2.093 41 L HA -0.486 3.844 4.340 -0.016 0.000 0.208 41 L C 2.181 179.043 176.870 -0.013 0.000 1.085 41 L CA 3.050 57.876 54.840 -0.024 0.000 0.755 41 L CB -0.748 41.322 42.059 0.018 0.000 0.904 41 L HN -0.027 8.054 8.230 -0.111 0.083 0.435 42 V N -0.519 119.384 119.914 -0.017 0.000 2.282 42 V HA -0.511 3.630 4.120 0.035 0.000 0.249 42 V C 1.942 178.077 176.094 0.068 0.000 1.057 42 V CA 4.271 66.605 62.300 0.057 0.000 1.032 42 V CB -1.125 30.822 31.823 0.206 0.000 0.645 42 V HN 0.386 8.535 8.190 -0.068 0.000 0.447 43 I N -1.835 118.770 120.570 0.058 0.000 2.233 43 I HA -0.406 3.807 4.170 0.071 0.000 0.243 43 I C 2.375 178.499 176.117 0.010 0.000 1.093 43 I CA 2.180 63.508 61.300 0.047 0.000 1.380 43 I CB -1.398 36.621 38.000 0.033 0.000 1.067 43 I HN -0.748 7.480 8.210 0.030 0.000 0.413 44 E N -0.252 119.941 120.200 -0.012 0.000 2.031 44 E HA -0.271 4.062 4.350 -0.028 0.000 0.193 44 E C 1.942 178.534 176.600 -0.014 0.000 0.994 44 E CA 2.417 58.801 56.400 -0.027 0.000 0.800 44 E CB 0.161 29.828 29.700 -0.056 0.000 0.752 44 E HN -0.215 8.133 8.360 -0.020 0.000 0.447 45 N N -3.760 114.940 118.700 0.000 0.000 2.515 45 N HA -0.120 4.623 4.740 0.005 0.000 0.185 45 N C -1.076 174.438 175.510 0.006 0.000 1.109 45 N CA 0.462 53.517 53.050 0.009 0.000 0.903 45 N CB 0.622 39.123 38.487 0.024 0.000 0.969 45 N HN 0.019 8.286 8.380 0.003 0.114 0.450 46 N N -1.511 117.194 118.700 0.008 0.000 2.573 46 N HA -0.361 4.428 4.740 0.015 -0.040 0.275 46 N C -1.130 174.382 175.510 0.004 0.000 1.208 46 N CA 0.763 53.818 53.050 0.008 0.000 0.688 46 N CB -1.518 36.970 38.487 0.002 0.000 0.882 46 N HN -0.595 7.611 8.380 0.011 0.180 0.548 47 L N 2.395 123.624 121.223 0.010 0.000 2.449 47 L HA 0.212 4.546 4.340 -0.010 0.000 0.255 47 L C -0.260 176.602 176.870 -0.015 0.000 1.167 47 L CA -0.959 53.880 54.840 -0.003 0.000 1.090 47 L CB -1.745 40.314 42.059 0.001 0.000 1.385 47 L HN 0.352 8.597 8.230 0.025 0.000 0.411 48 K N 2.702 123.090 120.400 -0.019 0.000 2.097 48 K HA -0.353 3.949 4.320 -0.031 0.000 0.206 48 K C 1.332 177.905 176.600 -0.044 0.000 1.049 48 K CA 3.538 59.807 56.287 -0.029 0.000 0.933 48 K CB 0.170 32.656 32.500 -0.023 0.000 0.717 48 K HN -0.578 7.631 8.250 -0.015 0.033 0.442 49 E N -2.822 117.355 120.200 -0.039 0.000 2.268 49 E HA -0.208 4.115 4.350 -0.044 0.000 0.195 49 E C 2.177 178.741 176.600 -0.060 0.000 0.995 49 E CA 2.507 58.881 56.400 -0.044 0.000 0.836 49 E CB -0.932 28.748 29.700 -0.034 0.000 0.763 49 E HN 0.297 8.625 8.360 -0.031 0.013 0.491 50 I N -0.985 119.546 120.570 -0.065 0.000 2.585 50 I HA -0.100 4.019 4.170 -0.085 0.000 0.254 50 I C 1.904 177.916 176.117 -0.174 0.000 1.129 50 I CA 1.819 63.064 61.300 -0.091 0.000 1.455 50 I CB -0.694 37.275 38.000 -0.051 0.000 1.111 50 I HN -0.263 7.754 8.210 -0.050 0.163 0.433 51 T N 0.879 115.338 114.554 -0.159 0.000 2.821 51 T HA -0.359 3.765 4.350 -0.376 0.000 0.267 51 T C 2.032 176.620 174.700 -0.187 0.000 1.046 51 T CA 4.336 66.305 62.100 -0.219 0.000 1.139 51 T CB -0.554 68.238 68.868 -0.126 0.000 0.871 51 T HN 0.100 8.207 8.240 -0.098 0.074 0.454 52 N N 1.668 120.294 118.700 -0.123 0.000 2.149 52 N HA -0.300 4.385 4.740 -0.093 0.000 0.188 52 N C 2.104 177.546 175.510 -0.113 0.000 1.019 52 N CA 3.139 56.129 53.050 -0.100 0.000 0.857 52 N CB -0.790 37.656 38.487 -0.069 0.000 0.997 52 N HN 0.291 8.610 8.380 -0.101 0.000 0.426 53 N N -0.663 117.960 118.700 -0.128 0.000 2.216 53 N HA -0.191 4.495 4.740 -0.090 0.000 0.183 53 N C 1.609 177.019 175.510 -0.167 0.000 1.017 53 N CA 2.756 55.734 53.050 -0.121 0.000 0.861 53 N CB 0.380 38.807 38.487 -0.100 0.000 0.986 53 N HN -0.755 7.429 8.380 -0.130 0.118 0.428 54 V N -0.508 119.244 119.914 -0.271 0.000 3.052 54 V HA -0.153 3.796 4.120 -0.284 0.000 0.254 54 V C 1.330 177.250 176.094 -0.290 0.000 1.100 54 V CA 0.942 63.019 62.300 -0.372 0.000 1.112 54 V CB 0.436 31.792 31.823 -0.779 0.000 0.738 54 V HN -0.304 7.614 8.190 -0.295 0.095 0.469 55 K N -0.214 120.050 120.400 -0.227 0.000 2.280 55 K HA -0.296 3.930 4.320 -0.157 0.000 0.202 55 K C 0.582 177.118 176.600 -0.107 0.000 1.047 55 K CA 2.592 58.788 56.287 -0.152 0.000 0.942 55 K CB -0.380 32.050 32.500 -0.117 0.000 0.739 55 K HN -0.067 7.833 8.250 -0.229 0.213 0.457 56 N N -2.838 115.800 118.700 -0.103 0.000 2.188 56 N HA -0.181 4.525 4.740 -0.057 0.000 0.184 56 N C 0.116 175.589 175.510 -0.061 0.000 1.018 56 N CA 2.008 55.016 53.050 -0.070 0.000 0.858 56 N CB 0.443 38.893 38.487 -0.062 0.000 0.989 56 N HN -0.388 7.874 8.380 -0.124 0.044 0.426 57 K N -1.450 118.903 120.400 -0.079 0.000 2.526 57 K HA 0.154 4.452 4.320 -0.035 0.000 0.256 57 K C 0.510 177.076 176.600 -0.057 0.000 1.035 57 K CA -1.422 54.831 56.287 -0.057 0.000 1.011 57 K CB 0.759 33.226 32.500 -0.055 0.000 1.343 57 K HN -0.668 7.396 8.250 -0.111 0.120 0.510 58 G N -1.871 106.913 108.800 -0.027 0.000 2.921 58 G HA2 -0.027 3.920 3.960 -0.022 0.000 0.213 58 G HA3 -0.027 3.937 3.960 0.007 0.000 0.213 58 G C -0.353 174.555 174.900 0.013 0.000 1.143 58 G CA 0.134 45.229 45.100 -0.010 0.000 0.764 58 G HN 0.265 8.547 8.290 -0.012 0.000 0.542 59 R N -1.721 118.790 120.500 0.018 0.000 2.831 59 R HA 0.197 4.635 4.340 0.163 0.000 0.266 59 R C -1.815 174.534 176.300 0.081 0.000 1.051 59 R CA -1.295 54.869 56.100 0.107 0.000 0.943 59 R CB 2.693 33.077 30.300 0.141 0.000 1.228 59 R HN -0.633 7.635 8.270 -0.003 0.000 0.467 60 W N -0.481 120.826 121.300 0.012 0.000 2.251 60 W HA -0.054 4.608 4.660 0.003 0.000 0.329 60 W C 0.024 176.564 176.519 0.035 0.000 1.234 60 W CA -0.223 57.128 57.345 0.011 0.000 1.228 60 W CB 0.469 29.925 29.460 -0.006 0.000 1.135 60 W HN 0.127 8.646 8.180 0.564 0.000 0.576 61 K N 1.848 122.391 120.400 0.239 0.000 2.340 61 K HA 0.300 4.737 4.320 0.196 0.000 0.244 61 K C 0.375 177.111 176.600 0.227 0.000 0.973 61 K CA -2.151 54.249 56.287 0.188 0.000 0.828 61 K CB 2.221 34.783 32.500 0.103 0.000 1.226 61 K HN -0.521 7.852 8.250 0.206 0.000 0.437 62 S N 4.000 119.848 115.700 0.246 0.000 2.353 62 S HA -0.398 4.324 4.470 0.419 0.000 0.222 62 S C 1.072 175.789 174.600 0.196 0.000 1.035 62 S CA 3.477 61.862 58.200 0.308 0.000 1.025 62 S CB -0.215 63.218 63.200 0.389 0.000 0.902 62 S HN 0.478 8.924 8.310 0.228 0.000 0.440 63 E N -0.165 120.094 120.200 0.099 0.000 2.204 63 E HA -0.232 4.131 4.350 0.022 0.000 0.194 63 E C 2.013 178.685 176.600 0.121 0.000 0.989 63 E CA 2.566 59.002 56.400 0.061 0.000 0.824 63 E CB -0.948 28.756 29.700 0.006 0.000 0.756 63 E HN 0.609 9.030 8.360 0.103 0.000 0.477 64 N N 0.564 119.327 118.700 0.105 0.000 2.142 64 N HA -0.194 4.566 4.740 0.034 0.000 0.186 64 N C 2.207 177.772 175.510 0.092 0.000 1.023 64 N CA 2.849 55.941 53.050 0.070 0.000 0.852 64 N CB -0.233 38.271 38.487 0.028 0.000 0.998 64 N HN -0.088 8.242 8.380 0.111 0.117 0.424 65 L N -1.071 120.234 121.223 0.135 0.000 2.093 65 L HA -0.352 3.963 4.340 -0.042 0.000 0.208 65 L C 1.967 178.722 176.870 -0.192 0.000 1.085 65 L CA 2.997 57.812 54.840 -0.043 0.000 0.755 65 L CB -0.342 41.678 42.059 -0.065 0.000 0.904 65 L HN -0.122 8.146 8.230 0.193 0.077 0.435 66 F N 0.075 119.997 119.950 -0.047 0.000 2.171 66 F HA -0.456 4.117 4.527 0.077 0.000 0.300 66 F C 1.574 177.338 175.800 -0.059 0.000 1.090 66 F CA 4.155 62.166 58.000 0.018 0.000 1.293 66 F CB 0.190 39.183 39.000 -0.011 0.000 1.013 66 F HN 0.199 8.612 8.300 0.313 0.076 0.486 67 K N -0.846 119.607 120.400 0.088 0.000 2.057 67 K HA -0.386 3.948 4.320 0.024 0.000 0.207 67 K C 2.375 178.917 176.600 -0.096 0.000 1.049 67 K CA 2.535 58.826 56.287 0.006 0.000 0.931 67 K CB -0.558 31.963 32.500 0.035 0.000 0.714 67 K HN 0.110 8.273 8.250 0.163 0.184 0.440 68 A N -1.964 120.790 122.820 -0.110 0.000 1.902 68 A HA -0.127 4.142 4.320 -0.084 0.000 0.217 68 A C 2.021 179.481 177.584 -0.206 0.000 1.181 68 A CA 2.760 54.721 52.037 -0.127 0.000 0.623 68 A CB -0.661 18.286 19.000 -0.087 0.000 0.818 68 A HN -0.248 7.781 8.150 -0.078 0.074 0.443 69 S N -3.364 112.134 115.700 -0.336 0.000 2.428 69 S HA -0.195 4.102 4.470 -0.290 0.000 0.230 69 S C 1.225 175.645 174.600 -0.301 0.000 1.014 69 S CA 2.553 60.539 58.200 -0.358 0.000 0.957 69 S CB 0.072 62.962 63.200 -0.517 0.000 0.784 69 S HN -0.374 7.626 8.310 -0.389 0.076 0.499 70 K N -0.511 119.682 120.400 -0.345 0.000 2.063 70 K HA -0.205 3.925 4.320 -0.317 0.000 0.208 70 K C 0.771 177.277 176.600 -0.157 0.000 1.048 70 K CA 1.560 57.682 56.287 -0.275 0.000 0.928 70 K CB 0.270 32.637 32.500 -0.222 0.000 0.713 70 K HN -0.311 7.595 8.250 -0.371 0.121 0.442 71 L N -2.958 118.187 121.223 -0.130 0.000 2.739 71 L HA -0.116 4.179 4.340 -0.075 0.000 0.175 71 L C 0.162 176.977 176.870 -0.091 0.000 1.140 71 L CA -0.368 54.418 54.840 -0.089 0.000 1.033 71 L CB 0.577 42.594 42.059 -0.069 0.000 1.834 71 L HN -0.828 7.310 8.230 -0.144 0.006 0.498 72 L N -8.375 112.808 121.223 -0.068 0.000 4.696 72 L HA -0.368 3.947 4.340 -0.041 0.000 0.425 72 L C 1.005 177.833 176.870 -0.070 0.000 1.115 72 L CA 0.643 55.446 54.840 -0.062 0.000 0.996 72 L CB -1.463 40.551 42.059 -0.074 0.000 2.077 72 L HN 0.157 8.355 8.230 -0.055 0.000 0.792 73 R N -0.104 120.357 120.500 -0.066 0.000 2.189 73 R HA -0.173 4.328 4.340 -0.076 -0.206 0.218 73 R C 0.505 176.775 176.300 -0.050 0.000 1.074 73 R CA 1.791 57.853 56.100 -0.063 0.000 0.991 73 R CB -0.634 29.633 30.300 -0.054 0.000 0.883 73 R HN 0.334 8.503 8.270 -0.062 0.063 0.457 74 S N -2.674 113.003 115.700 -0.039 0.000 2.515 74 S HA -0.130 4.325 4.470 -0.026 0.000 0.231 74 S C 0.016 174.601 174.600 -0.024 0.000 0.987 74 S CA 1.097 59.281 58.200 -0.027 0.000 0.936 74 S CB -0.091 63.097 63.200 -0.019 0.000 0.766 74 S HN -0.098 8.159 8.310 -0.039 0.030 0.528 75 N N 0.774 119.453 118.700 -0.035 0.000 2.607 75 N HA 0.082 4.820 4.740 -0.003 0.000 0.207 75 N C -0.538 174.917 175.510 -0.090 0.000 1.040 75 N CA 0.887 53.920 53.050 -0.029 0.000 0.947 75 N CB 2.026 40.517 38.487 0.006 0.000 1.293 75 N HN -0.391 7.760 8.380 -0.046 0.201 0.446 76 N N -0.944 117.673 118.700 -0.140 0.000 2.397 76 N HA 0.135 4.787 4.740 -0.147 0.000 0.291 76 N C -0.358 175.073 175.510 -0.132 0.000 1.065 76 N CA -0.189 52.753 53.050 -0.179 0.000 0.884 76 N CB 1.849 40.136 38.487 -0.334 0.000 1.551 76 N HN 0.071 8.377 8.380 -0.123 0.000 0.487 77 T N 5.171 119.666 114.554 -0.099 0.000 3.055 77 T HA -0.126 4.182 4.350 -0.071 0.000 0.265 77 T C 0.725 175.383 174.700 -0.070 0.000 1.111 77 T CA 1.572 63.628 62.100 -0.073 0.000 1.118 77 T CB 0.151 68.988 68.868 -0.052 0.000 0.909 77 T HN 0.629 8.812 8.240 -0.096 0.000 0.501 78 E N -0.211 119.941 120.200 -0.081 0.000 2.435 78 E HA -0.041 4.286 4.350 -0.039 0.000 0.195 78 E C 1.323 177.891 176.600 -0.054 0.000 1.029 78 E CA 1.264 57.629 56.400 -0.058 0.000 0.865 78 E CB 0.073 29.739 29.700 -0.057 0.000 0.833 78 E HN -0.088 8.536 8.360 -0.103 -0.326 0.510 79 I N 1.006 121.522 120.570 -0.091 0.000 2.087 79 I HA -0.394 3.733 4.170 -0.071 0.000 0.240 79 I C -0.616 175.480 176.117 -0.036 0.000 1.054 79 I CA 6.613 67.862 61.300 -0.084 0.000 1.311 79 I CB -2.784 35.135 38.000 -0.135 0.000 1.024 79 I HN -0.728 7.361 8.210 -0.117 0.051 0.402 80 P HA -0.183 4.181 4.420 -0.160 -0.041 0.216 80 P C 1.869 179.167 177.300 -0.004 0.000 1.150 80 P CA 3.179 66.217 63.100 -0.103 0.000 0.837 80 P CB -0.512 31.098 31.700 -0.150 0.000 0.786 81 I N -1.953 118.626 120.570 0.014 0.000 2.252 81 I HA -0.383 3.824 4.170 0.061 0.000 0.245 81 I C 2.239 178.409 176.117 0.088 0.000 1.102 81 I CA 3.580 64.909 61.300 0.049 0.000 1.385 81 I CB -0.258 37.756 38.000 0.024 0.000 1.064 81 I HN -0.991 7.103 8.210 -0.012 0.108 0.414 82 L N -0.912 120.364 121.223 0.089 0.000 2.027 82 L HA -0.397 3.997 4.340 0.090 0.000 0.206 82 L C 1.817 178.812 176.870 0.208 0.000 1.074 82 L CA 3.348 58.259 54.840 0.117 0.000 0.745 82 L CB -0.634 41.479 42.059 0.090 0.000 0.898 82 L HN 0.324 8.484 8.230 0.057 0.104 0.433 83 W N -1.095 120.227 121.300 0.037 0.000 2.358 83 W HA -0.499 4.235 4.660 0.124 0.000 0.303 83 W C 1.195 177.863 176.519 0.248 0.000 1.208 83 W CA 2.827 60.231 57.345 0.099 0.000 1.274 83 W CB 0.285 29.737 29.460 -0.013 0.000 1.138 83 W HN 0.104 8.468 8.180 0.307 0.000 0.515 84 K N -1.124 119.404 120.400 0.214 0.000 2.147 84 K HA -0.394 4.119 4.320 0.321 0.000 0.205 84 K C 2.477 179.200 176.600 0.204 0.000 1.049 84 K CA 3.080 59.520 56.287 0.256 0.000 0.936 84 K CB -0.485 32.185 32.500 0.283 0.000 0.722 84 K HN -0.290 8.107 8.250 0.246 0.000 0.446 85 S N -0.187 115.596 115.700 0.139 0.000 2.368 85 S HA -0.248 4.278 4.470 0.094 0.000 0.224 85 S C 1.881 176.528 174.600 0.079 0.000 1.029 85 S CA 3.791 62.050 58.200 0.097 0.000 0.988 85 S CB -0.268 62.977 63.200 0.075 0.000 0.838 85 S HN -0.053 8.238 8.310 0.139 0.103 0.462 86 A N 1.508 124.379 122.820 0.085 0.000 1.930 86 A HA -0.150 4.230 4.320 0.101 0.000 0.217 86 A C 1.364 178.977 177.584 0.048 0.000 1.175 86 A CA 2.664 54.765 52.037 0.107 0.000 0.627 86 A CB -0.815 18.289 19.000 0.174 0.000 0.815 86 A HN -0.194 7.940 8.150 0.095 0.073 0.443 87 W N -0.917 120.244 121.300 -0.233 0.000 2.338 87 W HA -0.404 4.029 4.660 -0.378 0.000 0.304 87 W C 1.319 177.737 176.519 -0.168 0.000 1.212 87 W CA 3.273 60.455 57.345 -0.271 0.000 1.264 87 W CB 0.033 29.351 29.460 -0.237 0.000 1.142 87 W HN 0.493 8.588 8.180 0.039 0.108 0.512 88 T N 0.265 114.819 114.554 0.000 0.000 2.720 88 T HA -0.428 3.864 4.350 -0.097 0.000 0.268 88 T C 1.698 176.306 174.700 -0.152 0.000 1.037 88 T CA 5.454 67.512 62.100 -0.070 0.000 1.144 88 T CB -0.707 68.172 68.868 0.020 0.000 0.864 88 T HN -0.258 7.959 8.240 0.131 0.102 0.444 89 L N -2.217 118.931 121.223 -0.125 0.000 2.079 89 L HA -0.387 3.896 4.340 -0.096 0.000 0.210 89 L C 0.652 177.407 176.870 -0.192 0.000 1.081 89 L CA 2.946 57.714 54.840 -0.120 0.000 0.752 89 L CB -0.486 41.536 42.059 -0.061 0.000 0.896 89 L HN -0.645 7.429 8.230 -0.083 0.107 0.433 90 H N -1.715 117.103 119.070 -0.420 0.000 2.415 90 H HA -0.088 4.259 4.556 -0.349 0.000 0.297 90 H C 2.928 177.982 175.328 -0.456 0.000 1.048 90 H CA 3.474 59.229 56.048 -0.487 0.000 1.365 90 H CB 1.177 30.478 29.762 -0.768 0.000 1.421 90 H HN -0.844 7.222 8.280 -0.322 0.020 0.533 91 V N 1.041 120.683 119.914 -0.453 0.000 2.453 91 V HA -0.355 3.544 4.120 -0.368 0.000 0.247 91 V C 1.552 177.517 176.094 -0.214 0.000 1.048 91 V CA 3.660 65.722 62.300 -0.396 0.000 1.049 91 V CB 0.258 31.782 31.823 -0.498 0.000 0.672 91 V HN -0.280 7.592 8.190 -0.530 0.000 0.457 92 E N -2.371 117.723 120.200 -0.176 0.000 2.335 92 E HA 0.067 4.395 4.350 -0.037 0.000 0.191 92 E C 0.837 177.405 176.600 -0.054 0.000 1.077 92 E CA -1.074 55.274 56.400 -0.086 0.000 1.010 92 E CB -1.668 27.978 29.700 -0.090 0.000 1.141 92 E HN -0.105 8.129 8.360 -0.211 0.000 0.452 93 G N -0.795 107.939 108.800 -0.111 0.000 2.440 93 G HA2 -0.196 3.701 3.960 -0.104 0.000 0.218 93 G HA3 -0.196 3.648 3.960 -0.193 0.000 0.218 93 G C -0.281 174.664 174.900 0.075 0.000 1.154 93 G CA 0.756 45.798 45.100 -0.096 0.000 0.767 93 G HN -0.616 7.450 8.290 -0.190 0.110 0.552 94 F N -1.554 118.336 119.950 -0.099 0.000 3.057 94 F HA -0.569 3.939 4.527 -0.032 0.000 0.287 94 F C -0.444 175.382 175.800 0.043 0.000 0.834 94 F CA 0.576 58.554 58.000 -0.036 0.000 1.147 94 F CB -1.506 37.470 39.000 -0.040 0.000 1.245 94 F HN -0.325 8.020 8.300 0.075 0.000 0.509 95 H N -3.266 115.724 119.070 -0.134 0.000 4.923 95 H HA -0.481 3.992 4.556 -0.139 0.000 0.073 95 H C -0.752 174.527 175.328 -0.082 0.000 0.574 95 H CA 2.039 57.996 56.048 -0.153 0.000 1.046 95 H CB -0.996 28.625 29.762 -0.235 0.000 0.465 95 H HN 0.462 8.703 8.280 0.002 0.040 0.757 96 E N 1.114 121.222 120.200 -0.154 0.000 1.856 96 E HA 0.136 4.299 4.350 -0.312 0.000 0.263 96 E C -0.048 176.518 176.600 -0.058 0.000 1.137 96 E CA -1.964 54.347 56.400 -0.148 0.000 1.007 96 E CB -0.749 28.948 29.700 -0.005 0.000 1.117 96 E HN -0.203 8.058 8.360 0.012 0.106 0.438 97 L N 5.829 126.987 121.223 -0.109 0.000 2.699 97 L HA -0.102 4.199 4.340 -0.065 0.000 0.283 97 L C 0.203 177.045 176.870 -0.047 0.000 1.166 97 L CA 0.206 55.000 54.840 -0.076 0.000 1.043 97 L CB -2.540 39.464 42.059 -0.092 0.000 1.369 97 L HN -0.177 7.948 8.230 -0.175 0.000 0.462 98 S N 5.102 120.785 115.700 -0.028 0.000 2.460 98 S HA 0.154 4.613 4.470 -0.020 0.000 0.211 98 S C -0.991 173.596 174.600 -0.022 0.000 1.312 98 S CA -0.916 57.272 58.200 -0.020 0.000 1.256 98 S CB -0.423 62.770 63.200 -0.012 0.000 1.086 98 S HN -0.009 8.289 8.310 -0.020 0.000 0.507 99 L N 2.379 123.589 121.223 -0.020 0.000 2.385 99 L HA -0.093 4.232 4.340 -0.025 0.000 0.281 99 L C -0.533 176.334 176.870 -0.005 0.000 1.106 99 L CA 0.098 54.929 54.840 -0.016 0.000 0.856 99 L CB -0.193 41.860 42.059 -0.009 0.000 1.186 99 L HN -0.562 7.595 8.230 -0.021 0.060 0.453 100 N N 3.604 122.298 118.700 -0.011 0.000 2.495 100 N HA 0.137 4.876 4.740 -0.001 0.000 0.280 100 N C 0.616 176.122 175.510 -0.007 0.000 1.168 100 N CA -1.136 51.910 53.050 -0.007 0.000 0.978 100 N CB 1.470 39.950 38.487 -0.012 0.000 1.191 100 N HN -0.022 8.347 8.380 -0.018 0.000 0.497 101 E N 3.214 123.413 120.200 -0.002 0.000 2.153 101 E HA -0.454 3.894 4.350 -0.004 0.000 0.194 101 E C 1.602 178.192 176.600 -0.016 0.000 0.988 101 E CA 3.956 60.353 56.400 -0.005 0.000 0.811 101 E CB 0.142 29.844 29.700 0.003 0.000 0.746 101 E HN 0.577 8.938 8.360 0.000 0.000 0.466 102 K N -1.310 119.082 120.400 -0.014 0.000 2.044 102 K HA -0.305 4.007 4.320 -0.013 0.000 0.210 102 K C 2.578 179.165 176.600 -0.022 0.000 1.049 102 K CA 2.749 59.026 56.287 -0.016 0.000 0.927 102 K CB -0.669 31.822 32.500 -0.014 0.000 0.713 102 K HN 0.180 8.401 8.250 -0.011 0.023 0.443 103 E N -2.060 118.124 120.200 -0.026 0.000 2.107 103 E HA -0.175 4.160 4.350 -0.026 0.000 0.191 103 E C 2.380 178.951 176.600 -0.050 0.000 0.982 103 E CA 2.217 58.599 56.400 -0.031 0.000 0.809 103 E CB -0.271 29.412 29.700 -0.029 0.000 0.756 103 E HN -0.667 7.679 8.360 -0.023 0.000 0.459 104 V N 1.156 121.033 119.914 -0.061 0.000 2.332 104 V HA -0.525 3.498 4.120 -0.161 0.000 0.248 104 V C 1.735 177.746 176.094 -0.138 0.000 1.055 104 V CA 4.659 66.885 62.300 -0.123 0.000 1.038 104 V CB -0.509 31.256 31.823 -0.095 0.000 0.651 104 V HN -0.403 7.683 8.190 -0.042 0.079 0.450 105 K N -1.667 118.689 120.400 -0.074 0.000 2.152 105 K HA -0.386 3.902 4.320 -0.054 0.000 0.206 105 K C 2.535 179.108 176.600 -0.045 0.000 1.048 105 K CA 3.542 59.799 56.287 -0.051 0.000 0.933 105 K CB -0.502 31.984 32.500 -0.023 0.000 0.721 105 K HN 0.423 8.538 8.250 -0.053 0.104 0.447 106 K N -0.323 120.052 120.400 -0.043 0.000 1.991 106 K HA -0.241 4.069 4.320 -0.016 0.000 0.207 106 K C 2.347 178.927 176.600 -0.034 0.000 1.045 106 K CA 2.869 59.139 56.287 -0.027 0.000 0.937 106 K CB -0.111 32.379 32.500 -0.017 0.000 0.720 106 K HN -0.778 7.333 8.250 -0.045 0.112 0.438 107 L N -1.138 120.051 121.223 -0.057 0.000 2.083 107 L HA -0.206 4.132 4.340 -0.004 0.000 0.209 107 L C 2.305 179.124 176.870 -0.085 0.000 1.083 107 L CA 2.528 57.337 54.840 -0.052 0.000 0.752 107 L CB -1.258 40.765 42.059 -0.059 0.000 0.899 107 L HN -0.079 8.112 8.230 -0.066 0.000 0.433 108 K N -0.526 119.760 120.400 -0.190 0.000 2.057 108 K HA -0.397 3.787 4.320 -0.227 0.000 0.207 108 K C 2.259 178.882 176.600 0.039 0.000 1.049 108 K CA 3.789 59.974 56.287 -0.169 0.000 0.931 108 K CB -0.206 32.152 32.500 -0.237 0.000 0.714 108 K HN 0.659 8.660 8.250 -0.210 0.123 0.440 109 E N -1.590 118.619 120.200 0.015 0.000 2.107 109 E HA -0.244 4.142 4.350 0.059 0.000 0.191 109 E C 2.147 178.767 176.600 0.033 0.000 0.982 109 E CA 2.800 59.221 56.400 0.036 0.000 0.809 109 E CB -0.487 29.225 29.700 0.019 0.000 0.756 109 E HN -0.561 7.786 8.360 -0.020 0.000 0.459 110 D N 0.101 120.517 120.400 0.027 0.000 2.123 110 D HA -0.161 4.490 4.640 0.017 0.000 0.200 110 D C 2.559 178.891 176.300 0.054 0.000 0.976 110 D CA 3.454 57.473 54.000 0.032 0.000 0.831 110 D CB -0.010 40.812 40.800 0.036 0.000 0.974 110 D HN -0.258 8.037 8.370 0.014 0.084 0.469 111 V N 0.653 120.620 119.914 0.087 0.000 2.515 111 V HA -0.488 3.704 4.120 0.121 0.000 0.250 111 V C 1.403 177.538 176.094 0.069 0.000 1.058 111 V CA 3.899 66.275 62.300 0.127 0.000 1.064 111 V CB -0.245 31.720 31.823 0.237 0.000 0.675 111 V HN 0.574 8.695 8.190 0.078 0.115 0.461 112 R N -0.343 120.193 120.500 0.059 0.000 2.127 112 R HA -0.376 3.864 4.340 -0.168 0.000 0.238 112 R C 2.114 178.399 176.300 -0.025 0.000 1.134 112 R CA 3.894 59.977 56.100 -0.028 0.000 0.975 112 R CB -0.372 29.952 30.300 0.040 0.000 0.865 112 R HN 0.017 8.152 8.270 0.098 0.194 0.447 113 K N -0.613 119.789 120.400 0.004 0.000 2.002 113 K HA -0.341 3.984 4.320 0.009 0.000 0.209 113 K C 2.599 179.214 176.600 0.025 0.000 1.048 113 K CA 3.242 59.529 56.287 0.000 0.000 0.930 113 K CB -0.336 32.146 32.500 -0.030 0.000 0.714 113 K HN -0.506 7.644 8.250 0.016 0.109 0.438 114 L N -0.936 120.299 121.223 0.020 0.000 2.017 114 L HA -0.331 4.042 4.340 0.055 0.000 0.208 114 L C 1.945 178.855 176.870 0.067 0.000 1.073 114 L CA 3.314 58.184 54.840 0.050 0.000 0.745 114 L CB -0.366 41.718 42.059 0.042 0.000 0.894 114 L HN -0.677 7.489 8.230 0.019 0.076 0.432 115 V N -0.553 119.358 119.914 -0.005 0.000 2.261 115 V HA -0.609 3.489 4.120 -0.036 0.000 0.246 115 V C 2.142 178.204 176.094 -0.055 0.000 1.047 115 V CA 4.843 67.107 62.300 -0.060 0.000 1.015 115 V CB -0.136 31.575 31.823 -0.186 0.000 0.642 115 V HN 0.281 8.460 8.190 -0.019 0.000 0.446 116 I N -0.983 119.554 120.570 -0.055 0.000 2.454 116 I HA -0.522 3.596 4.170 -0.086 0.000 0.254 116 I C 2.031 178.161 176.117 0.021 0.000 1.156 116 I CA 3.453 64.730 61.300 -0.038 0.000 1.433 116 I CB -0.280 37.706 38.000 -0.024 0.000 1.082 116 I HN -0.678 7.491 8.210 -0.069 0.000 0.432 117 F N 1.514 121.417 119.950 -0.078 0.000 2.098 117 F HA -0.411 4.072 4.527 -0.074 0.000 0.294 117 F C 0.934 176.691 175.800 -0.071 0.000 1.107 117 F CA 3.599 61.555 58.000 -0.073 0.000 1.234 117 F CB 0.116 39.075 39.000 -0.068 0.000 1.002 117 F HN -0.463 7.818 8.300 0.185 0.130 0.472 118 A N -0.396 122.427 122.820 0.004 0.000 1.933 118 A HA -0.366 3.858 4.320 -0.160 0.000 0.218 118 A C 2.157 179.663 177.584 -0.130 0.000 1.175 118 A CA 3.243 55.225 52.037 -0.092 0.000 0.628 118 A CB -0.649 18.336 19.000 -0.025 0.000 0.814 118 A HN 0.461 8.691 8.150 0.134 0.000 0.444 119 V N -2.455 117.402 119.914 -0.095 0.000 2.515 119 V HA -0.546 3.543 4.120 -0.051 0.000 0.250 119 V C 1.511 177.564 176.094 -0.068 0.000 1.058 119 V CA 4.268 66.525 62.300 -0.073 0.000 1.064 119 V CB -0.378 31.394 31.823 -0.085 0.000 0.675 119 V HN 0.052 8.198 8.190 -0.074 0.000 0.461 120 N N -1.628 116.996 118.700 -0.127 0.000 2.409 120 N HA -0.215 4.517 4.740 -0.012 0.000 0.179 120 N C 0.402 175.788 175.510 -0.206 0.000 1.032 120 N CA 2.836 55.810 53.050 -0.126 0.000 0.898 120 N CB 0.375 38.759 38.487 -0.172 0.000 0.971 120 N HN -0.432 7.753 8.380 -0.149 0.106 0.441 121 S N -2.199 113.311 115.700 -0.317 0.000 2.446 121 S HA -0.115 4.157 4.470 -0.331 0.000 0.225 121 S C 0.849 175.374 174.600 -0.125 0.000 1.016 121 S CA 1.971 59.984 58.200 -0.311 0.000 0.943 121 S CB 0.708 63.642 63.200 -0.442 0.000 0.786 121 S HN -0.169 7.791 8.310 -0.341 0.146 0.508 122 L N -1.005 120.174 121.223 -0.073 0.000 2.162 122 L HA -0.103 4.222 4.340 -0.025 0.000 0.205 122 L C 0.289 177.250 176.870 0.152 0.000 1.086 122 L CA 0.790 55.632 54.840 0.002 0.000 0.778 122 L CB 0.500 42.545 42.059 -0.023 0.000 0.928 122 L HN -0.416 7.620 8.230 -0.101 0.133 0.446 123 E N -6.283 113.999 120.200 0.137 0.000 3.496 123 E HA -0.410 4.040 4.350 0.167 0.000 0.300 123 E C -1.271 175.454 176.600 0.207 0.000 0.877 123 E CA 1.637 58.144 56.400 0.178 0.000 1.050 123 E CB -2.031 27.766 29.700 0.162 0.000 1.532 123 E HN -0.122 8.170 8.360 0.066 0.107 0.447 124 H N -0.448 118.672 119.070 0.083 0.000 2.787 124 H HA 0.156 4.770 4.556 0.096 0.000 0.275 124 H C -1.187 174.251 175.328 0.184 0.000 1.183 124 H CA 0.044 56.153 56.048 0.101 0.000 1.290 124 H CB -0.237 29.563 29.762 0.064 0.000 1.438 124 H HN -0.257 8.144 8.280 0.326 0.075 0.487 125 H N 3.229 122.362 119.070 0.104 0.000 1.809 125 H HA 0.007 4.620 4.556 0.095 0.000 0.118 125 H C -1.600 173.819 175.328 0.152 0.000 1.043 125 H CA 0.755 56.868 56.048 0.109 0.000 0.473 125 H CB 2.280 32.106 29.762 0.106 0.000 0.351 125 H HN 0.225 8.587 8.280 0.137 0.000 0.227 126 H N -0.206 118.822 119.070 -0.069 0.000 3.093 126 H HA 0.038 4.512 4.556 -0.137 0.000 0.312 126 H C -1.841 173.466 175.328 -0.034 0.000 1.213 126 H CA -0.076 55.881 56.048 -0.151 0.000 1.366 126 H CB 1.986 31.561 29.762 -0.313 0.000 1.998 126 H HN 0.033 8.437 8.280 0.206 0.000 0.522 127 H N 4.961 123.788 119.070 -0.406 0.000 3.432 127 H HA 0.045 4.473 4.556 -0.214 0.000 0.252 127 H C -1.188 173.947 175.328 -0.321 0.000 1.397 127 H CA 0.614 56.464 56.048 -0.330 0.000 1.549 127 H CB -1.423 28.180 29.762 -0.266 0.000 1.699 127 H HN 0.249 8.281 8.280 -0.414 0.000 0.523 128 H N 5.599 124.492 119.070 -0.295 0.000 3.057 128 H HA -0.065 4.354 4.556 -0.229 0.000 0.295 128 H C -2.384 172.912 175.328 -0.053 0.000 1.131 128 H CA 0.028 55.946 56.048 -0.216 0.000 1.560 128 H CB 1.376 31.012 29.762 -0.210 0.000 2.108 128 H HN -0.076 8.131 8.280 -0.095 0.017 0.487 129 H N 0.000 118.770 119.070 -0.500 0.000 2.539 129 H HA 0.000 4.457 4.556 -0.166 0.000 0.296 129 H CA 0.000 55.845 56.048 -0.338 0.000 1.023 129 H CB 0.000 29.616 29.762 -0.244 0.000 1.292 129 H HN 0.000 7.869 8.280 -0.686 0.000 0.496