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 2rr3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSDHEQILVL DPPTDLKFKG PFTDVVTTNL KLRNPSDRKV CFKVKTTAPR DATA SEQUENCE RYCVRPNSGI IDPGSTVTVS VMLQPFDYDP NEKSKHKFMV QTIFAPPNTS DATA SEQUENCE DMEAVWKEAK PDELMDSKLR CVFEMPNE 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 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 S N -0.011 115.700 115.700 0.017 0.000 2.819 2 S HA 0.024 4.502 4.470 0.014 0.000 0.249 2 S C -0.793 173.832 174.600 0.041 0.000 1.030 2 S CA 0.035 58.247 58.200 0.021 0.000 1.052 2 S CB 1.187 64.397 63.200 0.017 0.000 1.017 2 S HN 0.072 8.394 8.310 0.019 0.000 0.576 3 D N 1.589 122.019 120.400 0.052 0.000 2.177 3 D HA 0.121 4.804 4.640 0.071 0.000 0.247 3 D C -1.029 175.355 176.300 0.140 0.000 1.063 3 D CA 0.259 54.303 54.000 0.074 0.000 0.867 3 D CB 0.631 41.460 40.800 0.048 0.000 1.168 3 D HN -0.406 7.989 8.370 0.042 0.000 0.445 4 H N 3.261 122.336 119.070 0.008 0.000 2.980 4 H HA 0.152 4.712 4.556 0.008 0.000 0.367 4 H C -0.819 174.514 175.328 0.008 0.000 1.206 4 H CA -0.725 55.329 56.048 0.009 0.000 1.126 4 H CB 2.326 32.096 29.762 0.012 0.000 1.838 4 H HN 0.074 8.436 8.280 0.136 0.000 0.552 5 E N 2.173 122.018 120.200 -0.592 0.000 2.277 5 E HA 0.173 4.395 4.350 -0.214 0.000 0.274 5 E C 0.172 176.502 176.600 -0.450 0.000 1.022 5 E CA -0.738 55.415 56.400 -0.411 0.000 0.853 5 E CB 1.327 30.864 29.700 -0.272 0.000 1.086 5 E HN 0.062 7.804 8.360 -1.030 0.000 0.397 6 Q N 1.182 120.850 119.800 -0.221 0.000 2.396 6 Q HA -0.062 4.184 4.340 -0.156 0.000 0.221 6 Q C 0.212 176.124 176.000 -0.147 0.000 1.025 6 Q CA -0.238 55.470 55.803 -0.159 0.000 0.946 6 Q CB 0.959 29.640 28.738 -0.094 0.000 1.224 6 Q HN 0.011 8.185 8.270 -0.160 0.000 0.539 7 I N -0.747 119.738 120.570 -0.141 0.000 2.264 7 I HA -0.242 3.898 4.170 -0.050 0.000 0.248 7 I C -0.014 176.054 176.117 -0.082 0.000 1.111 7 I CA 0.691 61.927 61.300 -0.107 0.000 1.382 7 I CB 0.682 38.558 38.000 -0.206 0.000 1.060 7 I HN -0.286 7.821 8.210 -0.172 0.000 0.418 8 L N -1.202 119.963 121.223 -0.097 0.000 2.367 8 L HA -0.120 4.319 4.340 -0.068 -0.140 0.275 8 L C -0.081 176.742 176.870 -0.078 0.000 1.129 8 L CA -0.159 54.632 54.840 -0.082 0.000 0.839 8 L CB 0.534 42.538 42.059 -0.092 0.000 1.133 8 L HN -0.537 7.604 8.230 -0.113 0.022 0.453 9 V N 3.755 123.627 119.914 -0.071 0.000 2.686 9 V HA -0.111 3.972 4.120 -0.063 0.000 0.295 9 V C -0.363 175.681 176.094 -0.084 0.000 1.055 9 V CA 0.426 62.686 62.300 -0.067 0.000 1.050 9 V CB 0.553 32.344 31.823 -0.053 0.000 0.984 9 V HN 0.715 8.865 8.190 -0.066 0.000 0.482 10 L N 4.780 125.956 121.223 -0.079 0.000 2.333 10 L HA 0.657 5.084 4.340 -0.109 -0.152 0.269 10 L C -0.636 176.185 176.870 -0.082 0.000 1.010 10 L CA -1.342 53.444 54.840 -0.090 0.000 0.818 10 L CB 3.109 45.117 42.059 -0.085 0.000 1.306 10 L HN -0.036 8.153 8.230 -0.068 0.000 0.430 11 D N 1.023 121.367 120.400 -0.094 0.000 2.478 11 D HA 0.258 4.852 4.640 -0.076 0.000 0.240 11 D C -2.372 173.865 176.300 -0.104 0.000 1.364 11 D CA -2.818 51.130 54.000 -0.087 0.000 0.987 11 D CB 3.103 43.857 40.800 -0.078 0.000 1.328 11 D HN 0.020 8.325 8.370 -0.109 0.000 0.584 12 P HA 0.285 4.659 4.420 -0.077 0.000 0.268 12 P C -2.253 174.997 177.300 -0.083 0.000 1.205 12 P CA -1.099 61.945 63.100 -0.092 0.000 0.771 12 P CB 0.707 32.346 31.700 -0.103 0.000 0.858 13 P HA -0.106 4.278 4.420 -0.059 0.000 0.221 13 P C 0.490 177.764 177.300 -0.043 0.000 1.155 13 P CA 1.705 64.773 63.100 -0.053 0.000 0.812 13 P CB 0.488 32.161 31.700 -0.044 0.000 0.801 14 T N -5.665 108.865 114.554 -0.040 0.000 2.837 14 T HA -0.146 4.192 4.350 -0.020 0.000 0.248 14 T C -1.217 173.468 174.700 -0.025 0.000 1.033 14 T CA 0.564 62.648 62.100 -0.027 0.000 1.150 14 T CB 0.479 69.333 68.868 -0.023 0.000 0.865 14 T HN -0.223 7.990 8.240 -0.045 0.000 0.425 15 D N -1.584 118.792 120.400 -0.040 0.000 2.661 15 D HA 0.148 4.782 4.640 -0.010 0.000 0.228 15 D C -1.506 174.741 176.300 -0.089 0.000 1.183 15 D CA -0.627 53.350 54.000 -0.037 0.000 0.844 15 D CB 3.780 44.563 40.800 -0.029 0.000 1.555 15 D HN -0.627 7.712 8.370 -0.051 0.000 0.453 16 L N 1.510 122.677 121.223 -0.094 0.000 2.290 16 L HA 0.188 4.336 4.340 -0.320 0.000 0.284 16 L C -1.089 175.569 176.870 -0.353 0.000 1.078 16 L CA -1.012 53.668 54.840 -0.267 0.000 0.815 16 L CB 0.554 42.469 42.059 -0.239 0.000 1.162 16 L HN 0.726 8.954 8.230 -0.004 0.000 0.435 17 K N 3.050 123.167 120.400 -0.472 0.000 2.185 17 K HA 0.219 4.551 4.320 -0.171 -0.115 0.269 17 K C -1.066 175.201 176.600 -0.555 0.000 0.987 17 K CA -0.489 55.597 56.287 -0.336 0.000 0.865 17 K CB 1.486 33.891 32.500 -0.158 0.000 1.090 17 K HN 0.466 8.436 8.250 -0.466 0.000 0.450 18 F N 4.396 124.449 119.950 0.171 0.000 2.430 18 F HA 0.324 5.007 4.527 0.260 0.000 0.362 18 F C -1.071 174.959 175.800 0.383 0.000 1.103 18 F CA -1.741 56.467 58.000 0.347 0.000 1.045 18 F CB 1.811 41.174 39.000 0.605 0.000 1.276 18 F HN 0.988 9.318 8.300 0.226 0.106 0.444 19 K N 5.955 126.524 120.400 0.282 0.000 2.274 19 K HA 0.686 5.303 4.320 0.169 -0.196 0.262 19 K C -0.629 175.950 176.600 -0.035 0.000 0.961 19 K CA -1.401 54.959 56.287 0.122 0.000 0.833 19 K CB 1.959 34.493 32.500 0.056 0.000 1.102 19 K HN 0.365 8.732 8.250 0.196 0.000 0.436 20 G N 5.721 114.368 108.800 -0.255 0.000 2.337 20 G HA2 -0.057 3.748 3.960 -0.259 0.000 0.310 20 G HA3 -0.057 3.705 3.960 -0.330 0.000 0.310 20 G C -3.446 170.948 174.900 -0.843 0.000 1.534 20 G CA -0.310 44.550 45.100 -0.401 0.000 0.982 20 G HN 0.245 8.366 8.290 -0.281 0.000 0.672 21 P HA 0.095 4.111 4.420 -0.673 0.000 0.271 21 P C -0.242 176.656 177.300 -0.671 0.000 1.216 21 P CA -0.535 62.209 63.100 -0.592 0.000 0.776 21 P CB 0.719 32.251 31.700 -0.279 0.000 0.881 22 F N 0.958 120.773 119.950 -0.225 0.000 2.663 22 F HA 0.193 4.624 4.527 -0.159 0.000 0.299 22 F C 1.301 176.961 175.800 -0.233 0.000 1.143 22 F CA -0.623 57.198 58.000 -0.297 0.000 1.387 22 F CB -0.722 37.849 39.000 -0.715 0.000 1.019 22 F HN 0.147 8.229 8.300 -0.363 0.000 0.523 23 T N 0.316 114.818 114.554 -0.087 0.000 3.035 23 T HA -0.171 4.153 4.350 -0.043 0.000 0.268 23 T C -0.452 174.232 174.700 -0.028 0.000 1.109 23 T CA 2.205 64.272 62.100 -0.055 0.000 1.119 23 T CB 0.138 68.967 68.868 -0.066 0.000 0.900 23 T HN -0.103 7.929 8.240 -0.152 0.117 0.503 24 D N -1.553 118.832 120.400 -0.025 0.000 2.636 24 D HA 0.115 4.762 4.640 0.012 0.000 0.275 24 D C -1.690 174.634 176.300 0.040 0.000 1.130 24 D CA -1.391 52.611 54.000 0.003 0.000 1.031 24 D CB 2.945 43.737 40.800 -0.013 0.000 1.451 24 D HN -0.860 7.431 8.370 -0.053 0.048 0.505 25 V N -0.126 119.818 119.914 0.049 0.000 2.673 25 V HA 0.002 4.370 4.120 0.092 -0.193 0.303 25 V C 0.200 176.356 176.094 0.103 0.000 1.046 25 V CA 1.233 63.579 62.300 0.078 0.000 1.126 25 V CB 0.329 32.189 31.823 0.062 0.000 0.934 25 V HN 0.155 8.365 8.190 0.033 0.000 0.487 26 V N 9.426 129.448 119.914 0.181 0.000 2.427 26 V HA 0.174 4.394 4.120 0.167 0.000 0.286 26 V C -1.124 175.142 176.094 0.287 0.000 1.034 26 V CA -0.929 61.525 62.300 0.256 0.000 0.893 26 V CB 1.570 33.670 31.823 0.463 0.000 0.982 26 V HN 0.919 9.222 8.190 0.189 0.000 0.452 27 T N 9.848 124.526 114.554 0.207 0.000 2.749 27 T HA 0.741 5.436 4.350 0.210 -0.219 0.287 27 T C -0.667 174.114 174.700 0.135 0.000 0.970 27 T CA -0.251 61.952 62.100 0.172 0.000 0.980 27 T CB 1.245 70.172 68.868 0.099 0.000 0.924 27 T HN 0.439 8.772 8.240 0.154 0.000 0.456 28 T N 9.629 124.252 114.554 0.115 0.000 2.890 28 T HA 0.263 4.570 4.350 -0.072 0.000 0.295 28 T C -1.731 172.927 174.700 -0.071 0.000 0.993 28 T CA -0.532 61.535 62.100 -0.055 0.000 0.979 28 T CB 2.040 70.717 68.868 -0.320 0.000 0.967 28 T HN 0.879 9.230 8.240 0.185 0.000 0.441 29 N N 7.494 126.147 118.700 -0.079 0.000 2.455 29 N HA 0.470 5.358 4.740 -0.058 -0.183 0.280 29 N C -1.089 174.352 175.510 -0.116 0.000 1.055 29 N CA -0.054 52.952 53.050 -0.074 0.000 0.961 29 N CB 1.220 39.681 38.487 -0.045 0.000 1.121 29 N HN 0.333 8.668 8.380 -0.075 0.000 0.476 30 L N 4.123 125.272 121.223 -0.123 0.000 2.305 30 L HA 0.388 4.815 4.340 -0.147 -0.175 0.284 30 L C -1.554 175.239 176.870 -0.128 0.000 1.013 30 L CA -1.114 53.640 54.840 -0.144 0.000 0.819 30 L CB 2.842 44.794 42.059 -0.178 0.000 1.227 30 L HN 0.975 9.031 8.230 -0.103 0.113 0.417 31 K N 7.538 127.866 120.400 -0.120 0.000 2.248 31 K HA 0.303 4.699 4.320 -0.121 -0.149 0.281 31 K C -1.689 174.826 176.600 -0.142 0.000 1.054 31 K CA -0.554 55.663 56.287 -0.118 0.000 0.903 31 K CB 0.999 33.446 32.500 -0.088 0.000 1.077 31 K HN 0.666 8.847 8.250 -0.115 0.000 0.474 32 L N 4.402 125.511 121.223 -0.190 0.000 2.305 32 L HA 0.742 5.202 4.340 -0.170 -0.222 0.284 32 L C -1.008 175.759 176.870 -0.172 0.000 1.013 32 L CA -2.093 52.617 54.840 -0.217 0.000 0.819 32 L CB 0.389 42.225 42.059 -0.372 0.000 1.227 32 L HN 0.890 8.996 8.230 -0.207 0.000 0.417 33 R N 3.650 124.080 120.500 -0.118 0.000 2.637 33 R HA 0.591 5.059 4.340 -0.076 -0.173 0.291 33 R C -1.935 174.330 176.300 -0.058 0.000 0.963 33 R CA -1.667 54.387 56.100 -0.077 0.000 0.901 33 R CB 4.027 34.294 30.300 -0.055 0.000 1.160 33 R HN 0.632 8.835 8.270 -0.111 0.000 0.457 34 N N 4.033 122.715 118.700 -0.031 0.000 2.457 34 N HA 0.536 5.270 4.740 -0.011 0.000 0.250 34 N C -1.248 174.272 175.510 0.016 0.000 0.982 34 N CA -3.402 49.647 53.050 -0.002 0.000 0.941 34 N CB 1.581 40.081 38.487 0.022 0.000 1.120 34 N HN 0.226 8.589 8.380 -0.027 0.000 0.505 35 P HA 0.044 4.475 4.420 0.018 0.000 0.227 35 P C 0.024 177.354 177.300 0.051 0.000 1.161 35 P CA 0.400 63.517 63.100 0.029 0.000 0.788 35 P CB 0.580 32.295 31.700 0.026 0.000 0.822 36 S N -0.133 115.621 115.700 0.089 0.000 2.606 36 S HA -0.095 4.429 4.470 0.090 0.000 0.257 36 S C -0.515 174.126 174.600 0.068 0.000 1.327 36 S CA -0.506 57.761 58.200 0.113 0.000 0.984 36 S CB 1.092 64.444 63.200 0.255 0.000 0.941 36 S HN -0.531 8.001 8.310 0.098 -0.163 0.576 37 D N -1.003 119.418 120.400 0.035 0.000 2.491 37 D HA 0.074 4.723 4.640 0.016 0.000 0.228 37 D C -1.329 174.966 176.300 -0.009 0.000 1.183 37 D CA -0.458 53.545 54.000 0.006 0.000 0.827 37 D CB -0.450 40.341 40.800 -0.015 0.000 0.989 37 D HN 0.312 8.696 8.370 0.023 0.000 0.494 38 R N -2.824 117.693 120.500 0.029 0.000 2.808 38 R HA 0.348 4.683 4.340 -0.010 0.000 0.272 38 R C -1.356 175.030 176.300 0.143 0.000 0.995 38 R CA -1.601 54.517 56.100 0.029 0.000 0.917 38 R CB 3.896 34.108 30.300 -0.146 0.000 1.217 38 R HN -0.740 7.491 8.270 0.089 0.092 0.471 39 K N 0.164 120.638 120.400 0.124 0.000 2.185 39 K HA 0.358 4.913 4.320 0.113 -0.167 0.271 39 K C -0.579 176.132 176.600 0.186 0.000 1.013 39 K CA -0.162 56.200 56.287 0.125 0.000 0.943 39 K CB 1.137 33.676 32.500 0.066 0.000 0.998 39 K HN 0.372 8.669 8.250 0.078 0.000 0.468 40 V N 2.035 122.015 119.914 0.109 0.000 2.733 40 V HA 0.396 4.698 4.120 -0.016 -0.192 0.306 40 V C -2.289 173.812 176.094 0.012 0.000 1.084 40 V CA -2.071 60.237 62.300 0.014 0.000 0.905 40 V CB 3.694 35.466 31.823 -0.084 0.000 1.010 40 V HN 0.399 8.649 8.190 0.101 0.000 0.424 41 C N 8.433 127.657 119.300 -0.126 0.000 2.527 41 C HA 0.304 4.930 4.460 0.020 -0.154 0.396 41 C C -0.619 174.492 174.990 0.203 0.000 1.289 41 C CA -0.232 58.730 59.018 -0.094 0.000 2.047 41 C CB 0.329 27.723 27.740 -0.577 0.000 2.568 41 C HN 0.796 8.868 8.230 -0.264 0.000 0.573 42 F N 3.400 123.504 119.950 0.258 0.000 2.522 42 F HA 1.044 5.953 4.527 0.353 -0.170 0.324 42 F C -2.171 173.828 175.800 0.331 0.000 1.077 42 F CA -2.945 55.233 58.000 0.298 0.000 0.944 42 F CB 3.100 42.175 39.000 0.125 0.000 1.175 42 F HN 1.050 9.306 8.300 0.127 0.120 0.468 43 K N 0.779 121.354 120.400 0.291 0.000 2.469 43 K HA 0.449 4.722 4.320 -0.080 0.000 0.254 43 K C -1.704 174.965 176.600 0.115 0.000 0.939 43 K CA -1.012 55.276 56.287 0.003 0.000 0.812 43 K CB 5.086 37.361 32.500 -0.374 0.000 1.301 43 K HN 0.795 9.279 8.250 0.390 0.000 0.433 44 V N 2.763 122.739 119.914 0.103 0.000 2.513 44 V HA 0.598 4.962 4.120 0.164 -0.146 0.299 44 V C -0.246 175.891 176.094 0.072 0.000 1.035 44 V CA -1.768 60.621 62.300 0.149 0.000 0.889 44 V CB 1.393 33.355 31.823 0.232 0.000 0.988 44 V HN 0.206 8.423 8.190 0.046 0.000 0.440 45 K N 6.166 126.605 120.400 0.066 0.000 2.385 45 K HA 0.514 4.802 4.320 -0.052 0.000 0.248 45 K C -1.925 174.582 176.600 -0.155 0.000 0.955 45 K CA -1.515 54.748 56.287 -0.040 0.000 0.816 45 K CB 3.944 36.399 32.500 -0.075 0.000 1.250 45 K HN 0.947 9.268 8.250 0.120 0.000 0.434 46 T N 0.485 114.844 114.554 -0.325 0.000 2.868 46 T HA 0.669 4.565 4.350 -1.027 -0.163 0.306 46 T C 0.203 174.611 174.700 -0.486 0.000 1.224 46 T CA -2.082 59.578 62.100 -0.734 0.000 1.012 46 T CB 1.882 70.172 68.868 -0.964 0.000 1.221 46 T HN 0.038 8.147 8.240 -0.218 0.000 0.499 47 T N 2.238 116.465 114.554 -0.545 0.000 3.035 47 T HA 0.017 4.248 4.350 -0.199 0.000 0.268 47 T C -0.276 174.316 174.700 -0.180 0.000 1.109 47 T CA 0.179 62.115 62.100 -0.274 0.000 1.119 47 T CB 0.262 69.034 68.868 -0.160 0.000 0.900 47 T HN 0.110 7.858 8.240 -0.821 0.000 0.503 48 A N 2.124 124.826 122.820 -0.198 0.000 2.611 48 A HA 0.471 4.749 4.320 -0.070 0.000 0.282 48 A C -2.450 175.121 177.584 -0.021 0.000 1.114 48 A CA -1.715 50.274 52.037 -0.080 0.000 0.800 48 A CB 0.945 19.884 19.000 -0.102 0.000 1.325 48 A HN -0.839 7.076 8.150 -0.318 0.044 0.411 49 P HA 0.193 4.619 4.420 0.010 0.000 0.229 49 P C -0.498 176.800 177.300 -0.002 0.000 1.160 49 P CA 0.641 63.735 63.100 -0.010 0.000 0.777 49 P CB 0.622 32.308 31.700 -0.024 0.000 0.814 50 R N -7.459 113.027 120.500 -0.023 0.000 2.317 50 R HA 0.047 4.373 4.340 -0.022 0.000 0.208 50 R C 0.783 177.039 176.300 -0.072 0.000 0.914 50 R CA 0.232 56.312 56.100 -0.034 0.000 1.060 50 R CB -1.232 29.050 30.300 -0.029 0.000 1.015 50 R HN -0.051 8.165 8.270 -0.030 0.037 0.498 51 R N -4.021 116.409 120.500 -0.117 0.000 2.453 51 R HA 0.220 4.406 4.340 -0.256 0.000 0.233 51 R C -1.889 174.104 176.300 -0.512 0.000 0.895 51 R CA -0.044 55.870 56.100 -0.310 0.000 1.028 51 R CB 3.061 33.102 30.300 -0.432 0.000 1.255 51 R HN -0.271 7.785 8.270 -0.060 0.179 0.571 52 Y N -1.657 118.576 120.300 -0.111 0.000 2.406 52 Y HA 0.490 5.213 4.550 0.043 -0.148 0.340 52 Y C -1.665 174.269 175.900 0.057 0.000 0.975 52 Y CA -0.791 57.308 58.100 -0.002 0.000 1.056 52 Y CB 3.653 42.098 38.460 -0.024 0.000 1.210 52 Y HN -0.043 8.280 8.280 0.071 0.000 0.448 53 C N 0.894 120.348 119.300 0.257 0.000 2.507 53 C HA 0.343 4.898 4.460 0.158 0.000 0.319 53 C C -1.563 173.564 174.990 0.229 0.000 1.208 53 C CA -1.145 57.986 59.018 0.188 0.000 1.619 53 C CB 3.986 31.795 27.740 0.115 0.000 2.230 53 C HN 0.881 9.164 8.230 0.267 0.107 0.492 54 V N 4.650 124.675 119.914 0.186 0.000 2.385 54 V HA 0.328 4.724 4.120 0.178 -0.168 0.277 54 V C 0.085 176.253 176.094 0.125 0.000 1.012 54 V CA -1.101 61.305 62.300 0.177 0.000 0.832 54 V CB 1.001 32.951 31.823 0.212 0.000 1.028 54 V HN 0.329 8.608 8.190 0.149 0.000 0.436 55 R N 9.200 129.765 120.500 0.108 0.000 2.115 55 R HA -0.259 4.126 4.340 0.075 0.000 0.239 55 R C -0.723 175.624 176.300 0.079 0.000 1.133 55 R CA 4.020 60.171 56.100 0.084 0.000 0.935 55 R CB -1.587 28.758 30.300 0.075 0.000 0.853 55 R HN -0.038 8.299 8.270 0.112 0.000 0.433 56 P HA -0.059 4.402 4.420 0.068 0.000 0.217 56 P C -0.002 177.325 177.300 0.046 0.000 1.150 56 P CA 0.802 63.956 63.100 0.090 0.000 0.832 56 P CB 0.051 31.857 31.700 0.177 0.000 0.787 57 N N -3.576 115.168 118.700 0.073 0.000 2.886 57 N HA -0.464 4.331 4.740 0.092 0.000 0.223 57 N C -1.463 174.035 175.510 -0.020 0.000 0.828 57 N CA 2.112 55.188 53.050 0.044 0.000 1.180 57 N CB -1.091 37.404 38.487 0.013 0.000 0.972 57 N HN 0.132 8.463 8.380 0.113 0.116 0.616 58 S N -3.227 112.383 115.700 -0.150 0.000 2.643 58 S HA 0.271 4.448 4.470 -0.649 -0.096 0.266 58 S C -1.459 172.610 174.600 -0.885 0.000 1.130 58 S CA -0.356 57.541 58.200 -0.506 0.000 0.817 58 S CB 3.363 66.396 63.200 -0.278 0.000 1.107 58 S HN -0.437 7.652 8.310 -0.096 0.163 0.471 59 G N -1.423 106.559 108.800 -1.364 0.000 2.356 59 G HA2 0.147 3.913 3.960 -0.324 0.000 0.281 59 G HA3 0.147 3.749 3.960 -0.596 0.000 0.281 59 G C -3.367 171.306 174.900 -0.378 0.000 1.246 59 G CA 0.602 45.250 45.100 -0.753 0.000 0.889 59 G HN 0.438 7.922 8.290 -1.343 0.000 0.486 60 I N -0.532 120.075 120.570 0.061 0.000 2.582 60 I HA 0.702 5.184 4.170 0.223 -0.179 0.292 60 I C -0.781 175.506 176.117 0.283 0.000 1.066 60 I CA -1.046 60.365 61.300 0.187 0.000 1.053 60 I CB 3.757 41.798 38.000 0.067 0.000 1.241 60 I HN 0.072 8.355 8.210 0.121 0.000 0.421 61 I N 5.481 126.198 120.570 0.245 0.000 2.441 61 I HA 0.216 4.467 4.170 0.135 0.000 0.295 61 I C -1.053 175.120 176.117 0.093 0.000 0.994 61 I CA -1.503 59.881 61.300 0.141 0.000 1.144 61 I CB 2.281 40.323 38.000 0.070 0.000 1.314 61 I HN 0.897 9.248 8.210 0.234 0.000 0.445 62 D N 6.469 126.910 120.400 0.069 0.000 2.329 62 D HA 0.278 4.954 4.640 0.060 0.000 0.246 62 D C -1.476 174.854 176.300 0.049 0.000 1.111 62 D CA -1.399 52.634 54.000 0.055 0.000 0.941 62 D CB 0.791 41.617 40.800 0.042 0.000 1.169 62 D HN 0.351 8.759 8.370 0.065 0.000 0.441 63 P HA -0.227 4.308 4.420 0.059 -0.079 0.264 63 P C 0.778 178.095 177.300 0.028 0.000 1.193 63 P CA 1.000 64.126 63.100 0.044 0.000 0.763 63 P CB 0.032 31.753 31.700 0.035 0.000 0.810 64 G N 4.915 113.730 108.800 0.025 0.000 2.189 64 G HA2 -0.547 3.493 3.960 0.011 0.000 0.267 64 G HA3 -0.547 3.420 3.960 0.011 0.000 0.267 64 G C -0.627 174.276 174.900 0.006 0.000 0.975 64 G CA 1.088 46.196 45.100 0.013 0.000 0.644 64 G HN 0.269 8.579 8.290 0.033 0.000 0.537 65 S N 1.479 117.184 115.700 0.008 0.000 2.713 65 S HA 0.310 4.780 4.470 -0.000 0.000 0.283 65 S C -1.201 173.390 174.600 -0.015 0.000 1.161 65 S CA -0.401 57.800 58.200 0.002 0.000 0.999 65 S CB 2.225 65.434 63.200 0.015 0.000 1.039 65 S HN -0.435 7.808 8.310 0.017 0.078 0.548 66 T N 2.044 116.584 114.554 -0.023 0.000 2.876 66 T HA 0.691 5.190 4.350 -0.073 -0.193 0.289 66 T C -0.690 173.978 174.700 -0.053 0.000 1.014 66 T CA -0.865 61.204 62.100 -0.051 0.000 0.986 66 T CB 2.970 71.809 68.868 -0.049 0.000 1.021 66 T HN 0.072 8.304 8.240 -0.012 0.000 0.458 67 V N 5.338 125.189 119.914 -0.105 0.000 2.604 67 V HA 0.340 4.441 4.120 -0.033 0.000 0.305 67 V C -1.243 174.776 176.094 -0.124 0.000 1.043 67 V CA -1.378 60.865 62.300 -0.096 0.000 0.888 67 V CB 3.452 35.209 31.823 -0.110 0.000 0.995 67 V HN 0.906 9.001 8.190 -0.157 0.000 0.429 68 T N 9.036 123.554 114.554 -0.061 0.000 2.749 68 T HA 0.436 4.911 4.350 -0.089 -0.178 0.287 68 T C -0.427 174.258 174.700 -0.024 0.000 0.970 68 T CA -0.333 61.733 62.100 -0.057 0.000 0.980 68 T CB 0.563 69.410 68.868 -0.035 0.000 0.924 68 T HN 0.131 8.357 8.240 -0.023 0.000 0.456 69 V N 9.037 128.926 119.914 -0.042 0.000 2.350 69 V HA 0.201 4.361 4.120 0.068 0.000 0.276 69 V C -1.359 174.735 176.094 -0.000 0.000 1.028 69 V CA -1.350 60.958 62.300 0.013 0.000 0.860 69 V CB 1.488 33.320 31.823 0.014 0.000 0.990 69 V HN 1.026 9.059 8.190 -0.086 0.105 0.453 70 S N 8.694 124.414 115.700 0.034 0.000 2.465 70 S HA 0.155 4.752 4.470 0.015 -0.118 0.279 70 S C -1.349 173.294 174.600 0.070 0.000 1.201 70 S CA 0.153 58.377 58.200 0.039 0.000 1.053 70 S CB 0.552 63.782 63.200 0.051 0.000 0.953 70 S HN 0.586 8.930 8.310 0.057 0.000 0.488 71 V N 5.878 125.836 119.914 0.073 0.000 2.407 71 V HA 0.393 4.811 4.120 0.190 -0.184 0.278 71 V C -1.046 175.201 176.094 0.256 0.000 1.037 71 V CA -0.862 61.539 62.300 0.168 0.000 0.900 71 V CB 1.091 32.975 31.823 0.103 0.000 0.983 71 V HN 0.860 8.964 8.190 0.039 0.109 0.459 72 M N 7.606 127.358 119.600 0.253 0.000 2.044 72 M HA 0.488 5.293 4.480 0.222 -0.192 0.333 72 M C -1.665 174.741 176.300 0.177 0.000 1.004 72 M CA -0.927 54.497 55.300 0.207 0.000 0.954 72 M CB 1.774 34.454 32.600 0.133 0.000 1.468 72 M HN 0.969 9.300 8.290 0.255 0.111 0.414 73 L N 5.600 126.906 121.223 0.138 0.000 2.265 73 L HA 0.648 4.889 4.340 -0.408 -0.146 0.288 73 L C -1.707 175.099 176.870 -0.106 0.000 1.058 73 L CA -1.810 52.918 54.840 -0.186 0.000 0.809 73 L CB 1.864 43.652 42.059 -0.451 0.000 1.179 73 L HN 0.937 9.317 8.230 0.251 0.000 0.429 74 Q N 8.528 128.207 119.800 -0.201 0.000 2.354 74 Q HA 0.217 4.556 4.340 -0.001 0.000 0.244 74 Q C -1.685 174.355 176.000 0.066 0.000 0.969 74 Q CA -1.723 54.044 55.803 -0.059 0.000 0.885 74 Q CB -0.238 28.446 28.738 -0.090 0.000 1.241 74 Q HN 0.479 8.390 8.270 -0.424 0.105 0.461 75 P HA -0.164 4.462 4.420 0.213 -0.078 0.269 75 P C -2.182 175.251 177.300 0.222 0.000 1.209 75 P CA 0.298 63.491 63.100 0.154 0.000 0.776 75 P CB 0.568 32.308 31.700 0.065 0.000 0.876 76 F N -1.642 118.302 119.950 -0.010 0.000 2.741 76 F HA 0.225 4.727 4.527 -0.041 0.000 0.313 76 F C -2.180 173.618 175.800 -0.003 0.000 1.153 76 F CA -1.510 56.462 58.000 -0.047 0.000 0.931 76 F CB 1.925 40.847 39.000 -0.131 0.000 1.335 76 F HN -0.087 8.183 8.300 -0.051 0.000 0.460 77 D N 0.909 121.349 120.400 0.067 0.000 2.453 77 D HA -0.061 4.530 4.640 -0.083 0.000 0.223 77 D C -1.127 175.167 176.300 -0.010 0.000 1.183 77 D CA -1.339 52.650 54.000 -0.018 0.000 0.933 77 D CB -0.952 39.865 40.800 0.028 0.000 1.038 77 D HN -0.005 8.507 8.370 0.238 0.000 0.513 78 Y N 4.569 124.651 120.300 -0.364 0.000 2.497 78 Y HA -0.193 4.322 4.550 -0.058 0.000 0.334 78 Y C -0.747 175.114 175.900 -0.065 0.000 1.199 78 Y CA 0.904 58.854 58.100 -0.249 0.000 1.425 78 Y CB 1.110 39.333 38.460 -0.396 0.000 1.291 78 Y HN -0.345 7.765 8.280 -0.284 0.000 0.562 79 D N 5.913 125.914 120.400 -0.666 0.000 2.629 79 D HA 0.436 4.977 4.640 -0.165 0.000 0.250 79 D C -1.366 174.589 176.300 -0.575 0.000 1.126 79 D CA -2.730 51.023 54.000 -0.412 0.000 0.852 79 D CB 2.916 43.573 40.800 -0.237 0.000 1.335 79 D HN 0.019 7.726 8.370 -1.104 0.000 0.518 80 P HA 0.046 4.552 4.420 0.144 0.000 0.233 80 P C -0.166 177.122 177.300 -0.020 0.000 1.167 80 P CA 0.779 63.900 63.100 0.035 0.000 0.770 80 P CB 0.554 32.345 31.700 0.152 0.000 0.837 81 N N -1.644 117.016 118.700 -0.067 0.000 2.415 81 N HA 0.020 4.750 4.740 -0.017 0.000 0.176 81 N C -0.516 174.950 175.510 -0.073 0.000 1.042 81 N CA 0.919 53.940 53.050 -0.048 0.000 0.902 81 N CB 1.040 39.504 38.487 -0.038 0.000 0.986 81 N HN 0.121 8.750 8.380 -0.096 -0.307 0.447 82 E N 1.217 121.332 120.200 -0.141 0.000 2.343 82 E HA -0.034 4.259 4.350 -0.095 0.000 0.269 82 E C -1.348 175.187 176.600 -0.109 0.000 1.047 82 E CA -0.086 56.230 56.400 -0.141 0.000 0.874 82 E CB 1.016 30.601 29.700 -0.191 0.000 1.033 82 E HN -0.960 7.284 8.360 -0.206 -0.008 0.409 83 K N 2.600 122.964 120.400 -0.061 0.000 2.123 83 K HA 0.250 4.591 4.320 0.035 0.000 0.259 83 K C -0.217 176.385 176.600 0.003 0.000 0.960 83 K CA -0.892 55.392 56.287 -0.005 0.000 0.872 83 K CB 0.940 33.437 32.500 -0.006 0.000 1.079 83 K HN 0.071 8.279 8.250 -0.070 0.000 0.440 84 S N 1.533 117.286 115.700 0.088 0.000 2.516 84 S HA -0.061 4.502 4.470 0.155 0.000 0.282 84 S C 0.528 175.113 174.600 -0.026 0.000 1.286 84 S CA 0.777 59.044 58.200 0.112 0.000 1.066 84 S CB -0.088 63.210 63.200 0.163 0.000 0.884 84 S HN 0.201 8.581 8.310 0.115 0.000 0.491 85 K N 5.535 125.835 120.400 -0.168 0.000 2.358 85 K HA 0.128 4.396 4.320 -0.087 0.000 0.200 85 K C -0.292 176.244 176.600 -0.106 0.000 1.030 85 K CA 0.089 56.274 56.287 -0.171 0.000 1.097 85 K CB 0.498 32.872 32.500 -0.210 0.000 0.862 85 K HN 0.367 8.431 8.250 -0.310 0.000 0.534 86 H N 1.285 120.364 119.070 0.014 0.000 2.481 86 H HA 0.189 4.674 4.556 -0.118 0.000 0.339 86 H C -1.200 174.054 175.328 -0.123 0.000 1.131 86 H CA -0.132 55.876 56.048 -0.067 0.000 1.301 86 H CB 1.742 31.523 29.762 0.031 0.000 1.476 86 H HN -0.723 7.525 8.280 -0.054 0.000 0.529 87 K N -0.242 120.090 120.400 -0.113 0.000 2.509 87 K HA 0.610 5.033 4.320 -0.003 -0.104 0.266 87 K C -2.024 174.354 176.600 -0.370 0.000 0.987 87 K CA -1.160 55.052 56.287 -0.124 0.000 0.868 87 K CB 4.628 37.088 32.500 -0.066 0.000 1.421 87 K HN 0.338 8.461 8.250 -0.212 0.000 0.444 88 F N -1.263 118.616 119.950 -0.117 0.000 2.538 88 F HA 0.670 5.272 4.527 -0.134 -0.156 0.325 88 F C -1.304 174.459 175.800 -0.062 0.000 1.066 88 F CA -1.285 56.654 58.000 -0.102 0.000 0.946 88 F CB 4.714 43.675 39.000 -0.066 0.000 1.199 88 F HN 0.871 9.139 8.300 0.133 0.112 0.473 89 M N 1.266 120.941 119.600 0.124 0.000 2.386 89 M HA 0.764 5.466 4.480 0.070 -0.180 0.293 89 M C -2.557 173.802 176.300 0.098 0.000 1.120 89 M CA -1.510 53.832 55.300 0.071 0.000 0.909 89 M CB 4.633 37.233 32.600 0.001 0.000 1.661 89 M HN 0.835 9.208 8.290 0.137 0.000 0.452 90 V N 5.361 125.322 119.914 0.078 0.000 2.444 90 V HA 0.672 5.042 4.120 0.116 -0.180 0.294 90 V C -1.927 174.212 176.094 0.075 0.000 1.022 90 V CA -1.780 60.575 62.300 0.091 0.000 0.850 90 V CB 1.945 33.815 31.823 0.078 0.000 0.992 90 V HN 0.866 9.090 8.190 0.057 0.000 0.426 91 Q N 8.332 128.186 119.800 0.090 0.000 2.282 91 Q HA 0.760 5.319 4.340 0.089 -0.165 0.260 91 Q C -1.222 174.947 176.000 0.282 0.000 0.964 91 Q CA -1.634 54.233 55.803 0.107 0.000 0.880 91 Q CB 3.550 32.278 28.738 -0.017 0.000 1.286 91 Q HN 0.938 9.264 8.270 0.095 0.000 0.445 92 T N 2.660 117.382 114.554 0.279 0.000 2.909 92 T HA 1.025 5.861 4.350 0.479 -0.198 0.299 92 T C -2.182 172.563 174.700 0.074 0.000 1.073 92 T CA -1.855 60.397 62.100 0.253 0.000 0.999 92 T CB 3.450 72.353 68.868 0.058 0.000 1.098 92 T HN 0.948 9.183 8.240 0.176 0.111 0.477 93 I N 1.136 121.599 120.570 -0.179 0.000 2.841 93 I HA 0.315 4.310 4.170 -0.292 0.000 0.298 93 I C -2.417 173.469 176.117 -0.385 0.000 1.304 93 I CA -1.722 59.386 61.300 -0.321 0.000 1.019 93 I CB 4.422 42.255 38.000 -0.279 0.000 1.282 93 I HN 0.370 8.446 8.210 -0.224 0.000 0.432 94 F N 5.802 125.670 119.950 -0.137 0.000 2.578 94 F HA -0.104 4.481 4.527 -0.096 -0.116 0.376 94 F C -0.373 175.322 175.800 -0.175 0.000 1.085 94 F CA 1.250 59.178 58.000 -0.120 0.000 1.260 94 F CB -0.464 38.494 39.000 -0.070 0.000 1.095 94 F HN 0.467 8.674 8.300 -0.156 0.000 0.573 95 A N 6.345 129.196 122.820 0.052 0.000 2.304 95 A HA 0.349 4.600 4.320 -0.115 0.000 0.301 95 A C -2.363 175.226 177.584 0.007 0.000 1.132 95 A CA -2.271 49.744 52.037 -0.037 0.000 0.819 95 A CB 0.384 19.350 19.000 -0.056 0.000 1.094 95 A HN 0.600 8.719 8.150 0.149 0.121 0.492 96 P HA 0.298 4.706 4.420 -0.020 0.000 0.274 96 P C -1.149 176.143 177.300 -0.014 0.000 1.237 96 P CA -1.982 61.106 63.100 -0.019 0.000 0.793 96 P CB -0.601 31.084 31.700 -0.025 0.000 0.977 97 P HA -0.011 4.408 4.420 -0.003 0.000 0.236 97 P C -1.176 176.120 177.300 -0.007 0.000 1.177 97 P CA 0.863 63.957 63.100 -0.009 0.000 0.773 97 P CB 0.558 32.250 31.700 -0.015 0.000 0.878 98 N N -3.076 115.618 118.700 -0.010 0.000 2.703 98 N HA 0.045 4.782 4.740 -0.005 0.000 0.283 98 N C -1.119 174.386 175.510 -0.008 0.000 1.851 98 N CA -0.755 52.291 53.050 -0.008 0.000 0.826 98 N CB 0.264 38.746 38.487 -0.008 0.000 1.239 98 N HN -0.432 7.884 8.380 -0.013 0.055 0.495 99 T N 0.110 114.659 114.554 -0.009 0.000 2.893 99 T HA 0.281 4.627 4.350 -0.007 0.000 0.291 99 T C -0.750 173.948 174.700 -0.004 0.000 1.028 99 T CA -0.505 61.590 62.100 -0.009 0.000 0.995 99 T CB 2.035 70.892 68.868 -0.019 0.000 1.051 99 T HN -0.031 8.205 8.240 -0.008 0.000 0.470 100 S N 3.899 119.598 115.700 -0.001 0.000 2.559 100 S HA 0.180 4.652 4.470 0.004 0.000 0.226 100 S C -1.261 173.342 174.600 0.006 0.000 1.000 100 S CA -0.097 58.105 58.200 0.003 0.000 0.948 100 S CB 0.886 64.089 63.200 0.005 0.000 0.870 100 S HN 0.397 8.706 8.310 -0.002 0.000 0.497 101 D N 2.819 123.222 120.400 0.003 0.000 2.469 101 D HA 0.338 4.988 4.640 0.018 0.000 0.251 101 D C -0.523 175.782 176.300 0.008 0.000 1.173 101 D CA 0.066 54.073 54.000 0.011 0.000 0.882 101 D CB 1.584 42.393 40.800 0.014 0.000 1.129 101 D HN -0.338 7.970 8.370 -0.002 0.060 0.549 102 M N 3.405 123.018 119.600 0.023 0.000 2.349 102 M HA -0.093 4.362 4.480 -0.042 0.000 0.266 102 M C 1.102 177.467 176.300 0.110 0.000 1.076 102 M CA 2.986 58.301 55.300 0.025 0.000 1.126 102 M CB 0.361 32.992 32.600 0.051 0.000 1.392 102 M HN 0.400 8.707 8.290 0.028 0.000 0.440 103 E N 0.296 120.585 120.200 0.149 0.000 2.152 103 E HA -0.271 4.341 4.350 0.436 0.000 0.192 103 E C 1.281 177.984 176.600 0.172 0.000 0.983 103 E CA 2.700 59.237 56.400 0.229 0.000 0.818 103 E CB -0.464 29.312 29.700 0.127 0.000 0.758 103 E HN 0.087 8.467 8.360 0.092 0.035 0.467 104 A N -0.554 122.312 122.820 0.076 0.000 1.972 104 A HA -0.168 4.185 4.320 0.056 0.000 0.219 104 A C 2.027 179.613 177.584 0.004 0.000 1.169 104 A CA 2.947 55.008 52.037 0.041 0.000 0.635 104 A CB -1.061 17.949 19.000 0.016 0.000 0.810 104 A HN 0.270 8.455 8.150 0.057 0.000 0.446 105 V N -2.357 117.509 119.914 -0.079 0.000 2.343 105 V HA -0.329 3.866 4.120 -0.144 -0.162 0.247 105 V C 1.612 177.573 176.094 -0.221 0.000 1.051 105 V CA 3.984 66.152 62.300 -0.220 0.000 1.036 105 V CB -0.326 31.251 31.823 -0.409 0.000 0.654 105 V HN -0.602 7.531 8.190 -0.071 0.015 0.451 106 W N -3.506 117.794 121.300 -0.000 0.000 2.519 106 W HA -0.221 4.439 4.660 0.000 0.000 0.266 106 W C 0.609 177.129 176.519 0.001 0.000 1.253 106 W CA 1.985 59.328 57.345 -0.003 0.000 1.274 106 W CB -0.399 29.053 29.460 -0.013 0.000 1.114 106 W HN -0.927 7.168 8.180 -0.003 0.083 0.596 107 K N -4.785 115.729 120.400 0.191 0.000 2.243 107 K HA -0.095 4.296 4.320 0.119 0.000 0.201 107 K C 1.309 177.953 176.600 0.072 0.000 1.051 107 K CA 0.925 57.280 56.287 0.114 0.000 0.970 107 K CB 0.201 32.753 32.500 0.086 0.000 0.755 107 K HN -0.608 7.622 8.250 0.172 0.124 0.465 108 E N -3.396 116.832 120.200 0.047 0.000 2.230 108 E HA -0.052 4.315 4.350 0.029 0.000 0.192 108 E C 0.380 176.998 176.600 0.030 0.000 0.987 108 E CA 0.264 56.680 56.400 0.026 0.000 0.841 108 E CB 0.665 30.366 29.700 0.003 0.000 0.783 108 E HN -0.375 8.008 8.360 0.038 0.000 0.481 109 A N 1.811 124.654 122.820 0.039 0.000 2.531 109 A HA -0.201 4.137 4.320 0.031 0.000 0.236 109 A C -0.940 176.691 177.584 0.079 0.000 1.062 109 A CA 0.874 52.945 52.037 0.056 0.000 0.760 109 A CB 0.499 19.553 19.000 0.091 0.000 0.995 109 A HN -0.458 7.714 8.150 0.037 0.000 0.501 110 K N 2.019 122.460 120.400 0.069 0.000 2.156 110 K HA 0.249 4.607 4.320 0.063 0.000 0.250 110 K C 0.032 176.675 176.600 0.072 0.000 0.955 110 K CA -2.793 53.532 56.287 0.064 0.000 0.855 110 K CB 0.669 33.198 32.500 0.049 0.000 1.101 110 K HN -0.076 8.211 8.250 0.063 0.000 0.434 111 P HA -0.178 4.282 4.420 0.067 0.000 0.221 111 P C -0.408 176.925 177.300 0.055 0.000 1.145 111 P CA 2.209 65.344 63.100 0.057 0.000 0.795 111 P CB 0.230 31.956 31.700 0.043 0.000 0.775 112 D N -4.594 115.838 120.400 0.052 0.000 2.348 112 D HA -0.027 4.643 4.640 0.050 0.000 0.211 112 D C 0.881 177.218 176.300 0.062 0.000 0.998 112 D CA 0.799 54.831 54.000 0.052 0.000 0.873 112 D CB 0.193 41.019 40.800 0.043 0.000 0.925 112 D HN 0.039 8.404 8.370 0.050 0.036 0.524 113 E N -2.274 117.967 120.200 0.068 0.000 2.431 113 E HA 0.056 4.457 4.350 0.086 0.000 0.200 113 E C 0.296 176.940 176.600 0.073 0.000 0.995 113 E CA -0.309 56.138 56.400 0.078 0.000 0.915 113 E CB 1.074 30.820 29.700 0.077 0.000 0.930 113 E HN -0.306 7.920 8.360 0.067 0.174 0.496 114 L N 0.753 122.027 121.223 0.084 0.000 2.360 114 L HA -0.170 4.241 4.340 0.118 0.000 0.276 114 L C 0.005 176.921 176.870 0.075 0.000 1.121 114 L CA 0.335 55.239 54.840 0.107 0.000 0.845 114 L CB 0.509 42.652 42.059 0.140 0.000 1.143 114 L HN -0.728 7.551 8.230 0.082 0.000 0.452 115 M N 3.506 123.141 119.600 0.059 0.000 2.472 115 M HA 0.250 4.748 4.480 0.031 0.000 0.331 115 M C -1.512 174.813 176.300 0.041 0.000 1.170 115 M CA -0.505 54.811 55.300 0.026 0.000 1.009 115 M CB 2.484 35.064 32.600 -0.034 0.000 1.672 115 M HN 0.462 8.794 8.290 0.069 0.000 0.453 116 D N -1.117 119.295 120.400 0.021 0.000 2.599 116 D HA 0.807 5.641 4.640 0.029 -0.176 0.252 116 D C -1.313 174.987 176.300 -0.001 0.000 1.232 116 D CA -1.461 52.551 54.000 0.019 0.000 0.819 116 D CB 3.870 44.684 40.800 0.023 0.000 1.401 116 D HN 0.151 8.527 8.370 0.011 0.000 0.429 117 S N -1.763 113.939 115.700 0.003 0.000 2.556 117 S HA 0.394 4.862 4.470 -0.004 0.000 0.271 117 S C -1.694 172.914 174.600 0.013 0.000 1.135 117 S CA -0.661 57.537 58.200 -0.003 0.000 0.858 117 S CB 3.766 66.952 63.200 -0.022 0.000 1.114 117 S HN 0.352 8.671 8.310 0.015 0.000 0.468 118 K N 1.927 122.335 120.400 0.013 0.000 2.328 118 K HA 0.790 5.290 4.320 0.040 -0.155 0.246 118 K C -1.978 174.640 176.600 0.029 0.000 0.955 118 K CA -1.482 54.819 56.287 0.024 0.000 0.817 118 K CB 2.626 35.133 32.500 0.012 0.000 1.208 118 K HN 0.237 8.491 8.250 0.007 0.000 0.432 119 L N 0.035 121.291 121.223 0.054 0.000 2.434 119 L HA 0.522 5.021 4.340 0.029 -0.141 0.260 119 L C -1.139 175.780 176.870 0.081 0.000 0.983 119 L CA -0.519 54.355 54.840 0.058 0.000 0.820 119 L CB 4.471 46.566 42.059 0.059 0.000 1.361 119 L HN 0.739 9.014 8.230 0.075 0.000 0.410 120 R N -0.464 120.071 120.500 0.057 0.000 2.573 120 R HA 0.509 4.998 4.340 0.058 -0.114 0.272 120 R C -0.629 175.729 176.300 0.098 0.000 1.009 120 R CA -1.576 54.558 56.100 0.057 0.000 1.059 120 R CB 2.217 32.527 30.300 0.018 0.000 1.112 120 R HN 0.503 9.107 8.270 0.032 -0.314 0.517 121 C N 1.411 120.769 119.300 0.097 0.000 2.325 121 C HA 0.376 5.208 4.460 0.349 -0.163 0.347 121 C C -0.814 173.984 174.990 -0.322 0.000 1.263 121 C CA 0.280 59.356 59.018 0.098 0.000 1.806 121 C CB 0.334 28.179 27.740 0.174 0.000 2.405 121 C HN 0.241 8.511 8.230 0.067 0.000 0.537 122 V N 5.915 125.687 119.914 -0.236 0.000 2.483 122 V HA 0.223 4.173 4.120 -0.283 0.000 0.295 122 V C -1.541 174.410 176.094 -0.238 0.000 1.035 122 V CA -0.638 61.509 62.300 -0.256 0.000 0.896 122 V CB 2.413 34.206 31.823 -0.049 0.000 0.986 122 V HN 0.838 9.033 8.190 0.008 0.000 0.447 123 F N 5.616 125.764 119.950 0.330 0.000 2.467 123 F HA 0.693 5.762 4.527 0.593 -0.186 0.336 123 F C 0.134 176.117 175.800 0.304 0.000 1.123 123 F CA -1.930 56.290 58.000 0.368 0.000 0.964 123 F CB 2.323 41.395 39.000 0.120 0.000 1.136 123 F HN 0.289 8.654 8.300 0.107 0.000 0.447 124 E N 3.466 123.990 120.200 0.541 0.000 2.272 124 E HA 0.423 4.886 4.350 0.189 0.000 0.269 124 E C -1.507 175.168 176.600 0.125 0.000 0.877 124 E CA -1.216 55.333 56.400 0.249 0.000 0.755 124 E CB 4.183 33.979 29.700 0.160 0.000 1.192 124 E HN 0.779 9.595 8.360 0.760 0.000 0.422 125 M N 3.399 123.015 119.600 0.027 0.000 2.288 125 M HA 0.305 4.695 4.480 -0.150 0.000 0.334 125 M C -1.382 174.883 176.300 -0.059 0.000 1.150 125 M CA -0.944 54.316 55.300 -0.066 0.000 1.118 125 M CB -0.254 32.309 32.600 -0.062 0.000 1.501 125 M HN 0.536 8.852 8.290 0.044 0.000 0.462 126 P HA -0.087 4.301 4.420 -0.055 0.000 0.221 126 P C -0.589 176.688 177.300 -0.039 0.000 1.150 126 P CA 1.114 64.175 63.100 -0.065 0.000 0.800 126 P CB 0.087 31.737 31.700 -0.083 0.000 0.787 127 N N -2.894 115.786 118.700 -0.034 0.000 2.713 127 N HA -0.235 4.495 4.740 -0.017 0.000 0.251 127 N C -1.105 174.394 175.510 -0.017 0.000 1.117 127 N CA 0.840 53.879 53.050 -0.018 0.000 0.770 127 N CB -0.453 38.030 38.487 -0.006 0.000 1.137 127 N HN 0.186 8.510 8.380 -0.045 0.029 0.566 128 E N 0.000 120.185 120.200 -0.025 0.000 2.725 128 E HA 0.000 4.340 4.350 -0.016 0.000 0.291 128 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 128 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 128 E HN 0.000 8.268 8.360 -0.034 0.072 0.440