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 2kq7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMKSTFKSE YPFEKRKAES ERIADRFKNR IPVICEKAEK SDIPEIDKRK DATA SEQUENCE YLVPADLTVG QFVYVIRKRI MLPPEKAIFI FVNDTLPPTA ALMSAIYQEH DATA SEQUENCE KDKDGFLYVT YSGENTFGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N -0.933 114.767 115.700 -0.000 0.000 2.395 2 S HA -0.006 4.465 4.470 0.001 0.000 0.225 2 S C 1.248 175.846 174.600 -0.002 0.000 1.027 2 S CA 1.155 59.355 58.200 -0.001 0.000 0.965 2 S CB 0.441 63.639 63.200 -0.002 0.000 0.812 2 S HN 0.087 8.396 8.310 -0.002 0.000 0.482 3 M N 0.637 120.233 119.600 -0.006 0.000 2.150 3 M HA -0.088 4.386 4.480 -0.011 0.000 0.278 3 M C -0.738 175.558 176.300 -0.008 0.000 1.213 3 M CA 0.853 56.147 55.300 -0.010 0.000 1.147 3 M CB 0.575 33.164 32.600 -0.017 0.000 1.371 3 M HN -0.568 7.718 8.290 -0.006 0.000 0.444 4 K N -0.141 120.250 120.400 -0.013 0.000 2.328 4 K HA 0.247 4.570 4.320 0.004 0.000 0.246 4 K C -0.561 176.022 176.600 -0.029 0.000 0.955 4 K CA -0.639 55.644 56.287 -0.008 0.000 0.817 4 K CB 1.790 34.289 32.500 -0.000 0.000 1.208 4 K HN 0.073 8.311 8.250 -0.020 0.000 0.432 5 S N 3.534 119.226 115.700 -0.015 0.000 2.439 5 S HA 0.097 4.486 4.470 -0.136 0.000 0.282 5 S C -0.379 174.142 174.600 -0.132 0.000 1.170 5 S CA -0.120 58.033 58.200 -0.078 0.000 1.054 5 S CB 0.415 63.633 63.200 0.031 0.000 0.956 5 S HN 0.158 8.481 8.310 0.022 0.000 0.490 6 T N 6.511 120.903 114.554 -0.271 0.000 2.814 6 T HA 0.036 4.325 4.350 -0.101 0.000 0.297 6 T C -0.862 173.560 174.700 -0.463 0.000 0.956 6 T CA 0.915 62.869 62.100 -0.243 0.000 1.123 6 T CB 0.527 69.280 68.868 -0.191 0.000 0.902 6 T HN 0.175 8.245 8.240 -0.283 0.000 0.528 7 F N 4.969 124.890 119.950 -0.048 0.000 2.641 7 F HA 0.172 4.655 4.527 -0.074 0.000 0.308 7 F C -0.088 175.625 175.800 -0.145 0.000 1.105 7 F CA -1.184 56.768 58.000 -0.080 0.000 0.964 7 F CB 3.375 42.333 39.000 -0.070 0.000 1.294 7 F HN -0.213 8.113 8.300 0.042 0.000 0.442 8 K N 1.453 121.880 120.400 0.045 0.000 2.155 8 K HA -0.168 3.978 4.320 -0.291 0.000 0.203 8 K C 0.350 176.553 176.600 -0.662 0.000 1.052 8 K CA 2.147 58.254 56.287 -0.300 0.000 0.948 8 K CB 0.173 32.522 32.500 -0.252 0.000 0.728 8 K HN 0.423 8.785 8.250 0.188 0.000 0.448 9 S N -0.742 114.767 115.700 -0.319 0.000 2.365 9 S HA -0.209 4.100 4.470 -0.268 0.000 0.225 9 S C 0.786 175.318 174.600 -0.113 0.000 1.039 9 S CA 2.332 60.387 58.200 -0.242 0.000 1.033 9 S CB -0.078 63.034 63.200 -0.146 0.000 0.887 9 S HN -0.345 7.867 8.310 -0.135 0.017 0.447 10 E N -1.636 118.545 120.200 -0.032 0.000 2.153 10 E HA -0.182 4.228 4.350 0.100 0.000 0.194 10 E C -0.908 175.800 176.600 0.181 0.000 0.988 10 E CA 1.193 57.641 56.400 0.080 0.000 0.811 10 E CB 0.299 30.055 29.700 0.092 0.000 0.746 10 E HN -0.202 8.152 8.360 -0.009 0.000 0.466 11 Y N -4.951 115.406 120.300 0.094 0.000 2.994 11 Y HA -0.208 4.411 4.550 0.115 0.000 0.168 11 Y C -1.723 174.255 175.900 0.129 0.000 1.648 11 Y CA -0.693 57.471 58.100 0.106 0.000 0.924 11 Y CB -1.944 36.563 38.460 0.078 0.000 1.415 11 Y HN -0.885 7.168 8.280 -0.168 0.126 0.391 12 P HA -0.081 4.500 4.420 0.133 -0.082 0.239 12 P C 0.304 177.708 177.300 0.174 0.000 1.184 12 P CA 0.525 63.718 63.100 0.156 0.000 0.760 12 P CB 0.204 31.958 31.700 0.089 0.000 0.884 13 F N 0.678 120.699 119.950 0.118 0.000 2.032 13 F HA -0.459 4.112 4.527 0.074 0.000 0.297 13 F C 1.555 177.390 175.800 0.057 0.000 1.125 13 F CA 3.831 61.886 58.000 0.090 0.000 1.202 13 F CB 0.002 39.071 39.000 0.114 0.000 0.958 13 F HN -0.169 8.295 8.300 0.446 0.103 0.491 14 E N -1.984 118.384 120.200 0.280 0.000 2.204 14 E HA -0.281 4.101 4.350 0.055 0.000 0.194 14 E C 0.855 177.465 176.600 0.018 0.000 0.989 14 E CA 2.072 58.547 56.400 0.125 0.000 0.824 14 E CB -1.212 28.590 29.700 0.169 0.000 0.756 14 E HN 0.151 8.768 8.360 0.430 0.000 0.477 15 K N -1.837 118.588 120.400 0.043 0.000 2.211 15 K HA -0.176 4.152 4.320 0.014 0.000 0.203 15 K C 1.096 177.681 176.600 -0.026 0.000 1.050 15 K CA 1.232 57.529 56.287 0.016 0.000 0.945 15 K CB 0.052 32.577 32.500 0.041 0.000 0.732 15 K HN -0.261 7.926 8.250 0.098 0.121 0.451 16 R N -0.582 119.876 120.500 -0.069 0.000 2.679 16 R HA -0.168 4.132 4.340 -0.065 0.000 0.268 16 R C 0.019 176.257 176.300 -0.102 0.000 1.044 16 R CA 1.078 57.117 56.100 -0.102 0.000 1.105 16 R CB 0.623 30.818 30.300 -0.176 0.000 0.989 16 R HN -0.477 7.598 8.270 -0.076 0.149 0.447 17 K N 3.723 124.076 120.400 -0.078 0.000 2.335 17 K HA 0.085 4.368 4.320 -0.062 0.000 0.195 17 K C 1.263 177.822 176.600 -0.068 0.000 1.058 17 K CA 1.465 57.714 56.287 -0.063 0.000 0.988 17 K CB 0.062 32.538 32.500 -0.041 0.000 0.880 17 K HN 0.301 8.511 8.250 -0.068 0.000 0.513 18 A N 0.275 123.049 122.820 -0.078 0.000 2.032 18 A HA -0.326 3.964 4.320 -0.050 0.000 0.221 18 A C 1.415 178.952 177.584 -0.080 0.000 1.165 18 A CA 2.677 54.673 52.037 -0.070 0.000 0.645 18 A CB -0.869 18.089 19.000 -0.070 0.000 0.807 18 A HN -0.117 7.985 8.150 -0.081 0.000 0.453 19 E N -2.242 117.883 120.200 -0.124 0.000 2.070 19 E HA -0.445 3.831 4.350 -0.123 0.000 0.197 19 E C 1.865 178.436 176.600 -0.049 0.000 1.004 19 E CA 3.291 59.617 56.400 -0.123 0.000 0.805 19 E CB -0.365 29.217 29.700 -0.196 0.000 0.744 19 E HN -0.006 8.227 8.360 -0.154 0.034 0.451 20 S N -0.990 114.684 115.700 -0.042 0.000 2.402 20 S HA -0.336 4.134 4.470 -0.000 0.000 0.233 20 S C 2.229 176.827 174.600 -0.002 0.000 1.030 20 S CA 3.603 61.794 58.200 -0.014 0.000 1.003 20 S CB -0.720 62.467 63.200 -0.021 0.000 0.813 20 S HN -0.353 7.922 8.310 -0.059 0.000 0.477 21 E N 3.038 123.230 120.200 -0.014 0.000 2.007 21 E HA -0.358 3.989 4.350 -0.005 0.000 0.194 21 E C 2.355 178.955 176.600 0.000 0.000 0.999 21 E CA 2.922 59.317 56.400 -0.009 0.000 0.811 21 E CB -0.226 29.463 29.700 -0.018 0.000 0.762 21 E HN -0.492 7.716 8.360 -0.028 0.135 0.450 22 R N -1.716 118.782 120.500 -0.003 0.000 2.091 22 R HA -0.269 4.069 4.340 -0.005 0.000 0.238 22 R C 2.766 179.082 176.300 0.026 0.000 1.136 22 R CA 2.539 58.641 56.100 0.004 0.000 0.959 22 R CB -0.427 29.875 30.300 0.004 0.000 0.856 22 R HN -0.723 7.538 8.270 -0.014 0.000 0.437 23 I N -1.284 119.324 120.570 0.062 0.000 2.394 23 I HA -0.285 4.004 4.170 0.199 0.000 0.251 23 I C 2.054 178.253 176.117 0.136 0.000 1.136 23 I CA 2.068 63.457 61.300 0.147 0.000 1.425 23 I CB -1.566 36.527 38.000 0.155 0.000 1.079 23 I HN 0.145 8.375 8.210 0.043 0.006 0.425 24 A N -1.025 121.836 122.820 0.068 0.000 2.015 24 A HA -0.224 4.136 4.320 0.068 0.000 0.219 24 A C 0.848 178.455 177.584 0.038 0.000 1.163 24 A CA 2.880 54.948 52.037 0.051 0.000 0.646 24 A CB -0.421 18.593 19.000 0.023 0.000 0.806 24 A HN 0.060 8.015 8.150 0.045 0.223 0.448 25 D N -2.729 117.681 120.400 0.016 0.000 2.262 25 D HA 0.014 4.651 4.640 -0.005 0.000 0.212 25 D C 1.721 177.994 176.300 -0.046 0.000 0.964 25 D CA 2.191 56.185 54.000 -0.010 0.000 0.875 25 D CB 0.328 41.117 40.800 -0.018 0.000 0.996 25 D HN -0.705 7.537 8.370 0.017 0.139 0.497 26 R N -2.034 118.419 120.500 -0.078 0.000 2.090 26 R HA -0.146 4.061 4.340 -0.222 0.000 0.228 26 R C 1.176 177.246 176.300 -0.383 0.000 1.110 26 R CA 2.545 58.498 56.100 -0.244 0.000 0.973 26 R CB 0.891 31.013 30.300 -0.298 0.000 0.869 26 R HN -0.069 8.074 8.270 -0.034 0.107 0.440 27 F N -1.680 118.270 119.950 0.000 0.000 2.359 27 F HA 0.230 4.758 4.527 0.000 0.000 0.370 27 F C -0.667 175.128 175.800 -0.010 0.000 1.077 27 F CA -1.293 56.706 58.000 -0.002 0.000 1.136 27 F CB -0.507 38.493 39.000 -0.000 0.000 1.387 27 F HN -0.036 8.208 8.300 0.097 0.114 0.468 28 K N 2.701 123.180 120.400 0.132 0.000 2.044 28 K HA -0.073 4.285 4.320 0.064 0.000 0.204 28 K C 0.018 176.663 176.600 0.074 0.000 1.045 28 K CA 2.058 58.391 56.287 0.076 0.000 0.951 28 K CB 0.613 33.135 32.500 0.037 0.000 0.738 28 K HN 0.026 8.333 8.250 0.094 0.000 0.443 29 N N 0.378 119.130 118.700 0.088 0.000 2.402 29 N HA 0.038 4.798 4.740 0.034 0.000 0.252 29 N C -1.385 174.152 175.510 0.046 0.000 1.118 29 N CA 0.067 53.152 53.050 0.058 0.000 0.945 29 N CB 0.252 38.773 38.487 0.057 0.000 1.147 29 N HN -0.058 8.385 8.380 0.106 0.000 0.495 30 R N 2.055 122.549 120.500 -0.010 0.000 2.740 30 R HA 0.625 5.098 4.340 -0.087 -0.185 0.273 30 R C -1.349 174.864 176.300 -0.145 0.000 0.998 30 R CA -1.280 54.773 56.100 -0.078 0.000 0.900 30 R CB 3.558 33.809 30.300 -0.081 0.000 1.223 30 R HN -0.285 7.978 8.270 -0.013 0.000 0.466 31 I N -5.926 114.504 120.570 -0.234 0.000 2.608 31 I HA 0.539 4.469 4.170 -0.399 0.000 0.295 31 I C -2.399 173.446 176.117 -0.454 0.000 1.049 31 I CA -3.625 57.425 61.300 -0.415 0.000 1.063 31 I CB 2.400 40.063 38.000 -0.562 0.000 1.248 31 I HN 0.819 8.896 8.210 -0.221 0.000 0.424 32 P HA 0.076 4.295 4.420 -0.335 0.000 0.264 32 P C -1.671 175.400 177.300 -0.381 0.000 1.537 32 P CA -0.153 62.632 63.100 -0.524 0.000 1.189 32 P CB -1.666 29.433 31.700 -1.002 0.000 1.687 33 V N 3.883 123.661 119.914 -0.228 0.000 2.364 33 V HA 0.039 4.046 4.120 -0.188 0.000 0.272 33 V C -1.540 174.591 176.094 0.062 0.000 1.036 33 V CA -0.308 61.901 62.300 -0.152 0.000 0.880 33 V CB 0.893 32.556 31.823 -0.268 0.000 0.991 33 V HN -0.201 7.867 8.190 -0.203 0.000 0.460 34 I N 6.334 126.942 120.570 0.064 0.000 2.382 34 I HA 0.322 4.691 4.170 0.332 0.000 0.285 34 I C -1.109 175.113 176.117 0.175 0.000 1.007 34 I CA -2.826 58.575 61.300 0.170 0.000 1.142 34 I CB 0.869 38.893 38.000 0.040 0.000 1.289 34 I HN -0.088 8.105 8.210 -0.030 0.000 0.453 35 C N 8.477 127.942 119.300 0.276 0.000 2.394 35 C HA 0.280 5.025 4.460 0.114 -0.217 0.362 35 C C -0.260 174.895 174.990 0.274 0.000 1.268 35 C CA -0.723 58.385 59.018 0.150 0.000 1.828 35 C CB 0.176 27.795 27.740 -0.202 0.000 2.442 35 C HN 1.049 9.617 8.230 0.564 0.000 0.549 36 E N 7.314 127.661 120.200 0.245 0.000 2.222 36 E HA 0.279 4.783 4.350 0.257 0.000 0.267 36 E C -1.683 175.041 176.600 0.207 0.000 0.963 36 E CA -1.330 55.206 56.400 0.226 0.000 0.837 36 E CB 3.329 33.108 29.700 0.131 0.000 1.183 36 E HN 0.818 9.173 8.360 0.171 0.108 0.403 37 K N 2.451 122.921 120.400 0.116 0.000 2.235 37 K HA 0.281 4.270 4.320 -0.551 0.000 0.266 37 K C -0.340 176.186 176.600 -0.124 0.000 0.980 37 K CA -1.081 55.105 56.287 -0.168 0.000 0.849 37 K CB 1.320 33.778 32.500 -0.071 0.000 1.098 37 K HN 0.305 8.643 8.250 0.146 0.000 0.445 38 A N 7.069 129.787 122.820 -0.171 0.000 2.406 38 A HA 0.036 4.339 4.320 -0.028 0.000 0.243 38 A C 0.518 178.066 177.584 -0.061 0.000 1.082 38 A CA 0.174 52.171 52.037 -0.066 0.000 0.786 38 A CB 0.605 19.598 19.000 -0.011 0.000 1.029 38 A HN 0.597 8.574 8.150 -0.288 0.000 0.495 39 E N -0.387 119.796 120.200 -0.028 0.000 2.230 39 E HA -0.139 4.193 4.350 -0.029 0.000 0.192 39 E C 0.947 177.530 176.600 -0.029 0.000 0.987 39 E CA 1.476 57.860 56.400 -0.026 0.000 0.841 39 E CB 0.283 29.974 29.700 -0.014 0.000 0.783 39 E HN 0.212 8.564 8.360 -0.012 0.000 0.481 40 K N 0.495 120.879 120.400 -0.027 0.000 2.994 40 K HA 0.075 4.378 4.320 -0.029 0.000 0.231 40 K C -1.841 174.734 176.600 -0.041 0.000 1.174 40 K CA -0.803 55.466 56.287 -0.030 0.000 1.221 40 K CB -0.240 32.244 32.500 -0.025 0.000 1.166 40 K HN -0.187 8.052 8.250 -0.019 0.000 0.453 41 S N -1.375 114.291 115.700 -0.058 0.000 2.548 41 S HA 0.142 4.570 4.470 -0.069 0.000 0.286 41 S C -0.649 173.908 174.600 -0.072 0.000 1.098 41 S CA -1.004 57.148 58.200 -0.080 0.000 0.930 41 S CB 2.797 65.917 63.200 -0.133 0.000 1.070 41 S HN -1.009 7.173 8.310 -0.056 0.094 0.480 42 D N 2.198 122.560 120.400 -0.065 0.000 2.340 42 D HA 0.093 4.710 4.640 -0.037 0.000 0.220 42 D C -0.138 176.134 176.300 -0.046 0.000 1.039 42 D CA 0.176 54.148 54.000 -0.046 0.000 0.866 42 D CB 0.193 40.973 40.800 -0.034 0.000 0.913 42 D HN 0.247 8.576 8.370 -0.069 0.000 0.523 43 I N 1.892 122.416 120.570 -0.076 0.000 2.556 43 I HA 0.128 4.284 4.170 -0.023 0.000 0.284 43 I C -2.214 173.893 176.117 -0.017 0.000 1.114 43 I CA -2.693 58.573 61.300 -0.056 0.000 1.418 43 I CB 1.513 39.441 38.000 -0.120 0.000 1.394 43 I HN -0.415 7.656 8.210 -0.108 0.074 0.552 44 P HA 0.138 4.581 4.420 0.039 0.000 0.271 44 P C -1.076 176.309 177.300 0.142 0.000 1.218 44 P CA -0.828 62.310 63.100 0.064 0.000 0.780 44 P CB 0.987 32.719 31.700 0.053 0.000 0.901 45 E N 1.429 121.703 120.200 0.124 0.000 2.265 45 E HA -0.035 4.500 4.350 0.309 0.000 0.272 45 E C 0.730 177.422 176.600 0.153 0.000 1.067 45 E CA -0.024 56.486 56.400 0.184 0.000 0.900 45 E CB 0.101 29.870 29.700 0.115 0.000 1.017 45 E HN 0.122 8.529 8.360 0.078 0.000 0.431 46 I N 7.168 127.842 120.570 0.174 0.000 2.872 46 I HA -0.234 3.958 4.170 0.036 0.000 0.291 46 I C 0.475 176.618 176.117 0.045 0.000 1.216 46 I CA 1.103 62.431 61.300 0.046 0.000 1.424 46 I CB 0.211 38.157 38.000 -0.089 0.000 1.351 46 I HN 0.193 8.599 8.210 0.326 0.000 0.592 47 D N 4.476 124.887 120.400 0.018 0.000 2.091 47 D HA -0.219 4.426 4.640 0.010 0.000 0.199 47 D C 0.119 176.399 176.300 -0.033 0.000 0.980 47 D CA 1.756 55.757 54.000 0.001 0.000 0.831 47 D CB 0.572 41.370 40.800 -0.003 0.000 0.987 47 D HN 0.306 8.683 8.370 0.011 0.000 0.460 48 K N 0.310 120.680 120.400 -0.050 0.000 2.405 48 K HA -0.169 4.060 4.320 -0.151 0.000 0.276 48 K C -0.234 176.155 176.600 -0.353 0.000 1.099 48 K CA 0.279 56.466 56.287 -0.166 0.000 1.120 48 K CB 0.388 32.817 32.500 -0.119 0.000 0.877 48 K HN 0.037 8.277 8.250 -0.016 0.000 0.472 49 R N 6.468 126.769 120.500 -0.333 0.000 2.052 49 R HA -0.170 4.046 4.340 -0.206 0.000 0.224 49 R C -0.170 175.763 176.300 -0.612 0.000 1.165 49 R CA 2.094 58.002 56.100 -0.321 0.000 0.939 49 R CB 0.640 30.844 30.300 -0.161 0.000 0.834 49 R HN 0.350 8.476 8.270 -0.239 0.000 0.435 50 K N -2.573 117.531 120.400 -0.493 0.000 2.144 50 K HA -0.007 4.127 4.320 -0.310 0.000 0.270 50 K C -1.068 175.153 176.600 -0.631 0.000 1.005 50 K CA 0.112 56.145 56.287 -0.423 0.000 0.932 50 K CB 0.757 33.153 32.500 -0.174 0.000 1.021 50 K HN -0.506 7.540 8.250 -0.339 0.000 0.462 51 Y N -0.599 119.695 120.300 -0.010 0.000 2.426 51 Y HA 0.067 4.618 4.550 0.001 0.000 0.325 51 Y C -0.778 175.087 175.900 -0.059 0.000 0.989 51 Y CA -1.835 56.267 58.100 0.003 0.000 1.284 51 Y CB 0.639 39.161 38.460 0.105 0.000 1.104 51 Y HN -0.044 8.240 8.280 0.007 0.000 0.481 52 L N 5.103 126.332 121.223 0.010 0.000 2.699 52 L HA -0.034 4.242 4.340 -0.107 0.000 0.283 52 L C -0.605 176.167 176.870 -0.163 0.000 1.166 52 L CA 0.010 54.789 54.840 -0.101 0.000 1.043 52 L CB -1.084 40.892 42.059 -0.138 0.000 1.369 52 L HN 0.486 8.716 8.230 0.000 0.000 0.462 53 V N 8.741 128.557 119.914 -0.162 0.000 2.394 53 V HA 0.378 4.388 4.120 -0.183 0.000 0.282 53 V C -1.857 174.107 176.094 -0.216 0.000 1.031 53 V CA -3.215 58.965 62.300 -0.201 0.000 0.881 53 V CB 1.996 33.659 31.823 -0.266 0.000 0.982 53 V HN -0.155 7.945 8.190 -0.150 0.000 0.451 54 P HA 0.208 4.776 4.420 -0.081 -0.197 0.272 54 P C 0.249 177.517 177.300 -0.053 0.000 1.223 54 P CA -0.977 62.063 63.100 -0.099 0.000 0.784 54 P CB 0.686 32.377 31.700 -0.014 0.000 0.923 55 A N -0.082 122.730 122.820 -0.013 0.000 2.178 55 A HA -0.296 4.011 4.320 -0.021 0.000 0.218 55 A C 0.255 177.851 177.584 0.020 0.000 1.157 55 A CA 2.368 54.406 52.037 0.001 0.000 0.689 55 A CB -0.053 18.961 19.000 0.024 0.000 0.787 55 A HN 0.194 8.222 8.150 0.011 0.128 0.465 56 D N -4.273 116.148 120.400 0.035 0.000 2.427 56 D HA 0.077 4.741 4.640 0.040 0.000 0.224 56 D C -0.414 175.912 176.300 0.044 0.000 1.157 56 D CA -1.074 52.953 54.000 0.046 0.000 0.828 56 D CB 0.662 41.501 40.800 0.065 0.000 0.974 56 D HN -0.079 8.253 8.370 0.045 0.065 0.498 57 L N 0.712 121.945 121.223 0.017 0.000 2.371 57 L HA 0.235 4.604 4.340 0.048 0.000 0.272 57 L C -1.512 175.372 176.870 0.023 0.000 1.124 57 L CA 0.126 54.975 54.840 0.016 0.000 0.816 57 L CB 1.319 43.352 42.059 -0.042 0.000 1.129 57 L HN -0.373 7.680 8.230 -0.005 0.174 0.448 58 T N -0.443 114.148 114.554 0.060 0.000 2.918 58 T HA 0.456 4.971 4.350 0.047 -0.137 0.286 58 T C 1.285 176.042 174.700 0.096 0.000 1.026 58 T CA -2.304 59.837 62.100 0.069 0.000 1.031 58 T CB 2.751 71.668 68.868 0.083 0.000 1.046 58 T HN -0.309 7.982 8.240 0.085 0.000 0.479 59 V N 2.999 122.962 119.914 0.082 0.000 2.282 59 V HA -0.462 3.735 4.120 0.127 0.000 0.249 59 V C 1.643 177.812 176.094 0.126 0.000 1.057 59 V CA 5.172 67.537 62.300 0.108 0.000 1.032 59 V CB -0.532 31.339 31.823 0.081 0.000 0.645 59 V HN 0.196 8.424 8.190 0.063 0.000 0.447 60 G N -3.101 105.754 108.800 0.092 0.000 2.440 60 G HA2 -0.402 3.521 3.960 -0.062 0.000 0.218 60 G HA3 -0.402 3.614 3.960 0.093 0.000 0.218 60 G C 0.838 175.836 174.900 0.165 0.000 1.154 60 G CA 1.851 46.985 45.100 0.056 0.000 0.767 60 G HN -0.515 7.730 8.290 0.087 0.098 0.552 61 Q N 2.278 122.220 119.800 0.238 0.000 2.084 61 Q HA -0.300 4.267 4.340 0.380 0.000 0.202 61 Q C 2.112 178.270 176.000 0.262 0.000 0.978 61 Q CA 2.759 58.729 55.803 0.278 0.000 0.844 61 Q CB -0.041 28.815 28.738 0.197 0.000 0.898 61 Q HN -0.697 7.601 8.270 0.189 0.085 0.426 62 F N 0.588 120.565 119.950 0.045 0.000 2.146 62 F HA -0.292 4.228 4.527 -0.012 0.000 0.298 62 F C 1.703 177.495 175.800 -0.012 0.000 1.096 62 F CA 3.222 61.219 58.000 -0.005 0.000 1.275 62 F CB 0.088 39.065 39.000 -0.038 0.000 1.008 62 F HN -0.152 8.261 8.300 0.320 0.080 0.480 63 V N -0.751 119.177 119.914 0.023 0.000 2.427 63 V HA -0.489 3.549 4.120 -0.136 0.000 0.248 63 V C 1.841 177.861 176.094 -0.123 0.000 1.051 63 V CA 3.653 65.891 62.300 -0.102 0.000 1.048 63 V CB -1.018 30.742 31.823 -0.106 0.000 0.666 63 V HN 0.041 8.304 8.190 0.122 0.000 0.456 64 Y N -0.954 119.336 120.300 -0.016 0.000 2.145 64 Y HA -0.342 4.202 4.550 -0.010 0.000 0.286 64 Y C 2.586 178.450 175.900 -0.060 0.000 1.145 64 Y CA 3.638 61.726 58.100 -0.019 0.000 1.148 64 Y CB -0.549 37.915 38.460 0.008 0.000 0.981 64 Y HN -0.325 7.978 8.280 0.038 0.000 0.507 65 V N -2.810 117.149 119.914 0.075 0.000 2.548 65 V HA -0.385 3.741 4.120 0.011 0.000 0.249 65 V C 1.805 177.809 176.094 -0.149 0.000 1.055 65 V CA 2.942 65.224 62.300 -0.031 0.000 1.065 65 V CB -0.904 30.896 31.823 -0.039 0.000 0.681 65 V HN -0.458 7.792 8.190 0.099 0.000 0.462 66 I N 1.432 121.831 120.570 -0.285 0.000 2.118 66 I HA -0.548 3.344 4.170 -0.463 0.000 0.241 66 I C 1.758 177.765 176.117 -0.183 0.000 1.070 66 I CA 3.346 64.431 61.300 -0.357 0.000 1.327 66 I CB -1.430 36.323 38.000 -0.411 0.000 1.034 66 I HN 0.089 8.022 8.210 -0.299 0.097 0.405 67 R N -1.280 119.160 120.500 -0.099 0.000 2.117 67 R HA -0.414 3.899 4.340 -0.047 0.000 0.243 67 R C 1.914 178.190 176.300 -0.039 0.000 1.143 67 R CA 3.875 59.949 56.100 -0.044 0.000 0.968 67 R CB -0.243 30.060 30.300 0.004 0.000 0.863 67 R HN -0.530 7.687 8.270 -0.089 0.000 0.444 68 K N -5.304 115.073 120.400 -0.039 0.000 2.296 68 K HA -0.172 4.134 4.320 -0.024 0.000 0.200 68 K C 1.440 178.009 176.600 -0.051 0.000 1.048 68 K CA 1.718 57.984 56.287 -0.034 0.000 0.966 68 K CB -0.176 32.312 32.500 -0.021 0.000 0.754 68 K HN -0.627 7.484 8.250 -0.039 0.115 0.466 69 R N -1.499 118.951 120.500 -0.083 0.000 2.073 69 R HA -0.172 4.134 4.340 -0.057 0.000 0.229 69 R C 1.631 177.888 176.300 -0.071 0.000 1.120 69 R CA 2.020 58.068 56.100 -0.086 0.000 0.967 69 R CB 0.562 30.773 30.300 -0.149 0.000 0.862 69 R HN -0.437 7.591 8.270 -0.109 0.177 0.436 70 I N -3.000 117.524 120.570 -0.077 0.000 3.875 70 I HA 0.019 4.169 4.170 -0.034 0.000 0.329 70 I C -0.839 175.264 176.117 -0.023 0.000 1.295 70 I CA 0.059 61.334 61.300 -0.041 0.000 1.129 70 I CB 0.298 38.285 38.000 -0.022 0.000 1.008 70 I HN -0.339 7.814 8.210 -0.094 0.000 0.413 71 M N -5.269 114.313 119.600 -0.029 0.000 2.612 71 M HA -0.364 4.103 4.480 -0.021 0.000 0.194 71 M C -0.630 175.663 176.300 -0.011 0.000 0.530 71 M CA 0.223 55.511 55.300 -0.020 0.000 0.548 71 M CB -3.307 29.282 32.600 -0.019 0.000 2.013 71 M HN -0.783 7.284 8.290 -0.039 0.199 0.711 72 L N 0.847 122.064 121.223 -0.010 0.000 2.490 72 L HA 0.025 4.364 4.340 -0.000 0.000 0.274 72 L C -1.517 175.354 176.870 0.001 0.000 1.201 72 L CA -1.085 53.753 54.840 -0.003 0.000 0.869 72 L CB 0.391 42.447 42.059 -0.004 0.000 1.123 72 L HN -0.656 7.528 8.230 -0.017 0.035 0.484 73 P HA 0.338 4.762 4.420 0.006 0.000 0.273 73 P C -1.220 176.088 177.300 0.013 0.000 1.250 73 P CA -1.709 61.395 63.100 0.007 0.000 0.793 73 P CB -0.519 31.185 31.700 0.006 0.000 1.011 74 P HA -0.087 4.350 4.420 0.028 0.000 0.221 74 P C 0.001 177.314 177.300 0.022 0.000 1.150 74 P CA 1.824 64.938 63.100 0.022 0.000 0.800 74 P CB 0.453 32.166 31.700 0.021 0.000 0.787 75 E N -2.074 118.136 120.200 0.017 0.000 2.171 75 E HA -0.216 4.145 4.350 0.018 0.000 0.197 75 E C 0.372 176.984 176.600 0.020 0.000 0.997 75 E CA 1.331 57.741 56.400 0.017 0.000 0.810 75 E CB -0.120 29.588 29.700 0.012 0.000 0.738 75 E HN 0.482 8.826 8.360 0.014 0.024 0.467 76 K N -3.315 117.097 120.400 0.020 0.000 2.349 76 K HA 0.238 4.576 4.320 0.030 0.000 0.243 76 K C -2.743 173.874 176.600 0.028 0.000 1.058 76 K CA -1.304 54.997 56.287 0.023 0.000 0.871 76 K CB 3.403 35.910 32.500 0.012 0.000 1.337 76 K HN -0.772 7.460 8.250 0.017 0.028 0.469 77 A N -2.262 120.578 122.820 0.034 0.000 2.602 77 A HA 0.398 4.732 4.320 0.023 0.000 0.290 77 A C -2.344 175.246 177.584 0.010 0.000 1.114 77 A CA -0.704 51.358 52.037 0.041 0.000 0.683 77 A CB 2.427 21.474 19.000 0.079 0.000 1.281 77 A HN 0.206 8.378 8.150 0.036 0.000 0.416 78 I N -6.042 114.522 120.570 -0.009 0.000 3.191 78 I HA 0.542 4.501 4.170 -0.442 -0.054 0.313 78 I C -2.355 173.737 176.117 -0.041 0.000 1.193 78 I CA -1.277 59.910 61.300 -0.189 0.000 0.968 78 I CB 3.928 41.836 38.000 -0.153 0.000 1.262 78 I HN 0.012 8.235 8.210 0.022 0.000 0.456 79 F N -4.390 115.602 119.950 0.070 0.000 2.662 79 F HA 0.496 5.043 4.527 0.033 0.000 0.312 79 F C -2.214 173.684 175.800 0.164 0.000 1.113 79 F CA -2.043 56.006 58.000 0.081 0.000 0.951 79 F CB 2.179 41.222 39.000 0.073 0.000 1.344 79 F HN 0.302 8.022 8.300 -0.968 0.000 0.462 80 I N -0.694 120.096 120.570 0.368 0.000 2.377 80 I HA 0.890 5.405 4.170 0.251 -0.194 0.293 80 I C -0.765 175.568 176.117 0.361 0.000 0.987 80 I CA -2.317 59.165 61.300 0.303 0.000 1.185 80 I CB 1.138 39.310 38.000 0.287 0.000 1.341 80 I HN 0.204 8.623 8.210 0.349 0.000 0.455 81 F N 4.498 124.556 119.950 0.180 0.000 2.578 81 F HA 0.667 5.326 4.527 0.104 -0.069 0.311 81 F C -2.738 173.096 175.800 0.055 0.000 1.094 81 F CA -2.290 55.785 58.000 0.125 0.000 0.923 81 F CB 3.775 42.875 39.000 0.166 0.000 1.230 81 F HN 0.796 9.065 8.300 -0.052 0.000 0.450 82 V N 2.082 122.006 119.914 0.017 0.000 2.384 82 V HA 0.330 4.282 4.120 -0.281 0.000 0.287 82 V C -0.524 175.490 176.094 -0.133 0.000 1.020 82 V CA -2.140 60.031 62.300 -0.216 0.000 0.850 82 V CB 2.390 33.964 31.823 -0.415 0.000 0.987 82 V HN 0.497 8.769 8.190 0.137 0.000 0.436 83 N N 9.123 127.793 118.700 -0.051 0.000 2.725 83 N HA -0.354 4.461 4.740 0.125 0.000 0.251 83 N C -1.250 174.430 175.510 0.283 0.000 1.031 83 N CA 1.348 54.465 53.050 0.112 0.000 0.720 83 N CB -1.253 37.300 38.487 0.110 0.000 0.930 83 N HN 0.781 9.092 8.380 -0.115 0.000 0.543 84 D N -7.726 113.010 120.400 0.560 0.000 3.012 84 D HA -0.393 4.398 4.640 0.253 0.000 0.222 84 D C -1.617 174.847 176.300 0.274 0.000 1.167 84 D CA 1.642 55.891 54.000 0.415 0.000 0.854 84 D CB -0.110 40.863 40.800 0.288 0.000 1.107 84 D HN 0.343 9.199 8.370 0.810 0.000 0.421 85 T N -1.516 113.234 114.554 0.326 0.000 2.807 85 T HA 0.212 4.597 4.350 0.059 0.000 0.279 85 T C -1.957 172.859 174.700 0.193 0.000 0.993 85 T CA -0.301 61.901 62.100 0.170 0.000 0.970 85 T CB 2.221 71.199 68.868 0.184 0.000 0.950 85 T HN -0.382 7.936 8.240 0.440 0.186 0.441 86 L N 6.720 127.987 121.223 0.074 0.000 2.408 86 L HA 0.505 4.949 4.340 0.172 0.000 0.257 86 L C -1.870 175.015 176.870 0.024 0.000 1.053 86 L CA -3.751 51.136 54.840 0.079 0.000 0.922 86 L CB 1.436 43.494 42.059 -0.001 0.000 1.261 86 L HN 0.349 8.565 8.230 -0.024 0.000 0.458 87 P HA 0.311 4.746 4.420 0.024 0.000 0.273 87 P C -2.080 175.235 177.300 0.023 0.000 1.250 87 P CA -1.437 61.687 63.100 0.041 0.000 0.793 87 P CB -0.887 30.855 31.700 0.069 0.000 1.011 88 P HA 0.078 4.493 4.420 -0.008 0.000 0.274 88 P C -0.042 177.272 177.300 0.023 0.000 1.260 88 P CA -0.544 62.561 63.100 0.007 0.000 0.793 88 P CB 0.492 32.195 31.700 0.006 0.000 1.048 89 T N -3.980 110.586 114.554 0.020 0.000 2.821 89 T HA -0.284 4.151 4.350 0.040 -0.062 0.267 89 T C 1.637 176.367 174.700 0.050 0.000 1.046 89 T CA 2.757 64.878 62.100 0.036 0.000 1.139 89 T CB -0.300 68.589 68.868 0.035 0.000 0.871 89 T HN -0.101 8.145 8.240 0.010 0.000 0.454 90 A N 1.246 124.091 122.820 0.041 0.000 2.070 90 A HA -0.111 4.239 4.320 0.050 0.000 0.220 90 A C 0.237 177.845 177.584 0.040 0.000 1.159 90 A CA 1.006 53.068 52.037 0.042 0.000 0.656 90 A CB -1.218 17.801 19.000 0.032 0.000 0.800 90 A HN -0.128 8.042 8.150 0.033 0.000 0.453 91 A N 0.220 123.063 122.820 0.039 0.000 2.553 91 A HA -0.112 4.230 4.320 0.036 0.000 0.258 91 A C -0.636 176.973 177.584 0.042 0.000 1.069 91 A CA 0.363 52.424 52.037 0.040 0.000 0.767 91 A CB 0.082 19.109 19.000 0.046 0.000 0.997 91 A HN -0.593 7.426 8.150 0.037 0.153 0.512 92 L N 5.184 126.430 121.223 0.038 0.000 2.367 92 L HA 0.029 4.512 4.340 0.034 -0.123 0.275 92 L C 1.512 178.402 176.870 0.034 0.000 1.129 92 L CA 0.303 55.164 54.840 0.035 0.000 0.839 92 L CB 0.620 42.700 42.059 0.034 0.000 1.133 92 L HN 0.333 8.585 8.230 0.036 0.000 0.453 93 M N 6.104 125.710 119.600 0.011 0.000 2.108 93 M HA -0.443 4.036 4.480 -0.001 0.000 0.261 93 M C 2.286 178.621 176.300 0.058 0.000 1.066 93 M CA 3.249 58.545 55.300 -0.007 0.000 1.107 93 M CB -1.282 31.258 32.600 -0.101 0.000 1.356 93 M HN 1.037 9.220 8.290 0.003 0.108 0.406 94 S N -0.952 114.783 115.700 0.058 0.000 2.419 94 S HA -0.271 4.306 4.470 0.177 0.000 0.235 94 S C 1.557 176.219 174.600 0.103 0.000 1.019 94 S CA 3.093 61.358 58.200 0.108 0.000 0.982 94 S CB -0.472 62.769 63.200 0.069 0.000 0.789 94 S HN -0.002 8.319 8.310 0.031 0.008 0.490 95 A N 1.194 124.055 122.820 0.068 0.000 1.911 95 A HA -0.017 4.317 4.320 0.024 0.000 0.212 95 A C 2.104 179.721 177.584 0.055 0.000 1.189 95 A CA 2.566 54.629 52.037 0.043 0.000 0.639 95 A CB -0.300 18.719 19.000 0.032 0.000 0.839 95 A HN -0.386 7.640 8.150 0.060 0.161 0.449 96 I N -1.901 118.726 120.570 0.095 0.000 2.676 96 I HA -0.280 3.968 4.170 0.130 0.000 0.259 96 I C 1.527 177.771 176.117 0.211 0.000 1.194 96 I CA 1.231 62.621 61.300 0.150 0.000 1.473 96 I CB -1.620 36.475 38.000 0.159 0.000 1.096 96 I HN -0.096 8.096 8.210 0.087 0.070 0.443 97 Y N 1.361 121.687 120.300 0.043 0.000 2.263 97 Y HA -0.449 4.142 4.550 0.068 0.000 0.292 97 Y C 0.723 176.646 175.900 0.037 0.000 1.130 97 Y CA 2.631 60.752 58.100 0.035 0.000 1.179 97 Y CB 0.073 38.520 38.460 -0.023 0.000 0.998 97 Y HN 0.372 8.756 8.280 0.231 0.034 0.532 98 Q N -1.997 117.652 119.800 -0.252 0.000 2.167 98 Q HA -0.304 3.677 4.340 -0.599 0.000 0.202 98 Q C 1.696 177.572 176.000 -0.206 0.000 0.970 98 Q CA 2.166 57.763 55.803 -0.343 0.000 0.855 98 Q CB -0.319 28.305 28.738 -0.190 0.000 0.911 98 Q HN -0.496 7.740 8.270 -0.057 0.000 0.438 99 E N -1.832 118.293 120.200 -0.125 0.000 2.051 99 E HA -0.192 4.063 4.350 -0.158 0.000 0.189 99 E C 1.613 178.089 176.600 -0.208 0.000 0.979 99 E CA 1.398 57.693 56.400 -0.174 0.000 0.803 99 E CB 0.477 30.051 29.700 -0.210 0.000 0.761 99 E HN -0.559 7.645 8.360 -0.069 0.115 0.451 100 H N -1.870 117.219 119.070 0.032 0.000 2.538 100 H HA 0.110 4.714 4.556 0.079 0.000 0.286 100 H C -1.416 173.988 175.328 0.125 0.000 1.035 100 H CA -0.769 55.334 56.048 0.092 0.000 1.169 100 H CB -0.141 29.701 29.762 0.133 0.000 1.417 100 H HN -0.571 7.764 8.280 0.091 0.000 0.567 101 K N 0.785 121.228 120.400 0.072 0.000 2.402 101 K HA -0.283 4.121 4.320 0.132 -0.005 0.279 101 K C -0.275 176.421 176.600 0.159 0.000 1.082 101 K CA 0.436 56.733 56.287 0.016 0.000 1.080 101 K CB -0.228 32.104 32.500 -0.281 0.000 0.899 101 K HN -0.546 7.475 8.250 -0.043 0.203 0.469 102 D N 7.135 127.726 120.400 0.317 0.000 2.429 102 D HA -0.226 4.613 4.640 0.331 0.000 0.233 102 D C 1.779 178.208 176.300 0.215 0.000 1.202 102 D CA 1.226 55.435 54.000 0.348 0.000 0.879 102 D CB 1.488 42.614 40.800 0.544 0.000 1.212 102 D HN 0.070 8.612 8.370 0.406 0.071 0.465 103 K N -0.026 120.478 120.400 0.172 0.000 2.218 103 K HA -0.246 4.124 4.320 0.084 0.000 0.205 103 K C 0.026 176.698 176.600 0.119 0.000 1.046 103 K CA 2.166 58.520 56.287 0.112 0.000 0.933 103 K CB -0.138 32.413 32.500 0.086 0.000 0.728 103 K HN 0.283 8.641 8.250 0.180 0.000 0.454 104 D N -2.500 118.004 120.400 0.174 0.000 2.670 104 D HA 0.150 4.866 4.640 0.126 0.000 0.255 104 D C -0.274 176.162 176.300 0.228 0.000 1.286 104 D CA -0.430 53.675 54.000 0.175 0.000 0.830 104 D CB 0.813 41.720 40.800 0.177 0.000 1.065 104 D HN -0.582 8.177 8.370 0.222 -0.255 0.486 105 G N -0.093 108.832 108.800 0.209 0.000 2.686 105 G HA2 -0.417 3.652 3.960 0.182 0.000 0.211 105 G HA3 -0.417 3.629 3.960 0.142 0.000 0.211 105 G C -1.752 173.322 174.900 0.289 0.000 0.829 105 G CA 0.809 46.035 45.100 0.210 0.000 0.993 105 G HN -0.143 8.093 8.290 0.175 0.159 0.330 106 F N 2.446 122.553 119.950 0.262 0.000 2.655 106 F HA -0.108 4.408 4.527 -0.019 0.000 0.324 106 F C -1.785 174.041 175.800 0.043 0.000 1.081 106 F CA -0.146 57.886 58.000 0.053 0.000 1.088 106 F CB 2.713 41.639 39.000 -0.122 0.000 1.327 106 F HN -0.666 7.991 8.300 0.472 -0.074 0.522 107 L N 4.366 125.641 121.223 0.087 0.000 2.331 107 L HA 0.337 4.880 4.340 0.338 0.000 0.278 107 L C -2.219 174.597 176.870 -0.091 0.000 1.106 107 L CA -0.651 54.243 54.840 0.090 0.000 0.824 107 L CB 1.797 43.787 42.059 -0.116 0.000 1.142 107 L HN 0.097 8.219 8.230 -0.180 0.000 0.443 108 Y N 5.205 125.582 120.300 0.128 0.000 2.328 108 Y HA 0.295 4.881 4.550 0.061 0.000 0.336 108 Y C -0.352 175.515 175.900 -0.056 0.000 0.960 108 Y CA -1.062 57.065 58.100 0.044 0.000 1.134 108 Y CB 1.506 39.989 38.460 0.038 0.000 1.166 108 Y HN 0.071 8.529 8.280 0.296 0.000 0.464 109 V N -0.559 119.394 119.914 0.066 0.000 2.925 109 V HA 0.513 4.548 4.120 -0.141 0.000 0.311 109 V C -1.532 174.502 176.094 -0.100 0.000 1.104 109 V CA -2.116 60.146 62.300 -0.064 0.000 0.954 109 V CB 3.494 35.286 31.823 -0.052 0.000 1.022 109 V HN 0.271 8.522 8.190 0.101 0.000 0.427 110 T N 4.638 118.981 114.554 -0.352 0.000 2.824 110 T HA 0.748 5.207 4.350 -0.122 -0.182 0.282 110 T C -1.067 173.492 174.700 -0.236 0.000 0.993 110 T CA -1.235 60.622 62.100 -0.406 0.000 0.967 110 T CB 2.224 70.564 68.868 -0.881 0.000 0.960 110 T HN 0.603 8.430 8.240 -0.514 0.105 0.441 111 Y N 5.109 125.315 120.300 -0.157 0.000 2.352 111 Y HA 0.870 5.551 4.550 -0.058 -0.165 0.339 111 Y C -2.418 173.440 175.900 -0.070 0.000 0.992 111 Y CA -3.085 54.959 58.100 -0.094 0.000 1.100 111 Y CB 2.286 40.672 38.460 -0.124 0.000 1.192 111 Y HN 0.282 8.629 8.280 0.113 0.000 0.458 112 S N 1.164 116.732 115.700 -0.221 0.000 2.636 112 S HA 0.198 4.426 4.470 -0.404 0.000 0.266 112 S C -1.202 173.096 174.600 -0.503 0.000 1.147 112 S CA -0.581 57.416 58.200 -0.337 0.000 0.815 112 S CB 2.464 65.552 63.200 -0.186 0.000 1.119 112 S HN -0.007 8.220 8.310 -0.138 0.000 0.470 113 G N -1.286 107.280 108.800 -0.390 0.000 3.371 113 G HA2 0.026 3.754 3.960 -0.553 0.000 0.248 113 G HA3 0.026 3.857 3.960 -0.215 0.000 0.248 113 G C -1.607 173.089 174.900 -0.339 0.000 1.161 113 G CA -0.227 44.630 45.100 -0.405 0.000 0.796 113 G HN 0.405 8.533 8.290 -0.270 0.000 0.539 114 E N -4.009 115.978 120.200 -0.354 0.000 2.412 114 E HA 0.169 4.752 4.350 0.388 0.000 0.279 114 E C -1.944 174.839 176.600 0.306 0.000 0.984 114 E CA -1.434 55.028 56.400 0.103 0.000 0.788 114 E CB 1.936 31.659 29.700 0.038 0.000 1.277 114 E HN -0.833 7.158 8.360 -0.462 0.092 0.455 115 N N -0.526 118.429 118.700 0.425 0.000 2.210 115 N HA 0.047 4.884 4.740 0.161 0.000 0.203 115 N C -0.616 174.926 175.510 0.054 0.000 1.175 115 N CA 0.060 53.263 53.050 0.255 0.000 0.894 115 N CB 1.203 39.797 38.487 0.178 0.000 1.041 115 N HN 0.272 8.871 8.380 0.364 0.000 0.506 116 T N -2.517 112.042 114.554 0.008 0.000 4.210 116 T HA -0.263 4.031 4.350 -0.093 0.000 0.329 116 T C -1.083 173.447 174.700 -0.284 0.000 0.793 116 T CA 1.049 63.064 62.100 -0.141 0.000 1.935 116 T CB -1.234 67.496 68.868 -0.229 0.000 1.918 116 T HN -0.295 7.988 8.240 0.072 0.000 0.875 117 F N -1.461 118.449 119.950 -0.066 0.000 2.618 117 F HA 0.268 4.758 4.527 -0.061 0.000 0.332 117 F C -0.352 175.415 175.800 -0.055 0.000 1.061 117 F CA -0.449 57.510 58.000 -0.069 0.000 0.974 117 F CB 2.171 41.114 39.000 -0.095 0.000 1.310 117 F HN -0.618 7.726 8.300 0.132 0.035 0.491 118 G N -0.224 108.711 108.800 0.225 0.000 3.086 118 G HA2 0.206 4.207 3.960 0.068 0.000 0.282 118 G HA3 0.206 4.207 3.960 0.068 0.000 0.282 118 G C -1.032 173.911 174.900 0.073 0.000 1.343 118 G CA -0.248 44.910 45.100 0.098 0.000 0.895 118 G HN -0.108 8.402 8.290 0.367 0.000 0.557 119 R N 0.000 120.520 120.500 0.034 0.000 2.786 119 R HA 0.000 4.346 4.340 0.010 0.000 0.208 119 R CA 0.000 56.108 56.100 0.013 0.000 0.921 119 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 119 R HN 0.000 8.287 8.270 0.028 0.000 0.535