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 1o1u_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFTGKFEMES EKNYDEFMKL LGISSDVIEK ARNFKIVTEV QQDGQDFTWS DATA SEQUENCE QHYSGGHTMT NKFTVGKESN IQTMGGKTFK ATVQMEGGKL VVNFPNYHQT DATA SEQUENCE SEIVGDKLVE VSTIGGVTYE RVSKRLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.364 4.320 0.073 0.000 0.244 1 A C 0.000 177.688 177.584 0.174 0.000 1.274 1 A CA 0.000 52.074 52.037 0.062 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 F N -1.639 118.371 119.950 0.099 0.000 2.905 2 F HA -0.338 4.220 4.527 0.053 0.000 0.291 2 F C -1.426 174.388 175.800 0.024 0.000 1.002 2 F CA 0.379 58.438 58.000 0.099 0.000 0.978 2 F CB -1.701 37.490 39.000 0.319 0.000 1.036 2 F HN -0.023 8.131 8.300 -0.244 0.000 0.820 3 T N -0.798 113.871 114.554 0.192 0.000 3.548 3 T HA 0.257 4.722 4.350 0.077 -0.068 0.329 3 T C -0.994 173.748 174.700 0.070 0.000 0.960 3 T CA -0.298 61.862 62.100 0.100 0.000 1.041 3 T CB 2.391 71.271 68.868 0.020 0.000 1.065 3 T HN -0.296 8.074 8.240 0.217 0.000 0.459 4 G N 3.827 112.638 108.800 0.018 0.000 2.356 4 G HA2 -0.077 3.755 3.960 -0.214 0.000 0.300 4 G HA3 -0.077 3.572 3.960 -0.519 0.000 0.300 4 G C -3.573 171.060 174.900 -0.445 0.000 1.331 4 G CA 0.152 45.076 45.100 -0.295 0.000 0.905 4 G HN -0.094 8.246 8.290 0.083 0.000 0.587 5 K N -0.143 119.923 120.400 -0.557 0.000 2.144 5 K HA 0.179 4.524 4.320 -0.122 -0.098 0.270 5 K C -1.510 174.661 176.600 -0.715 0.000 1.005 5 K CA -0.075 55.983 56.287 -0.382 0.000 0.932 5 K CB 1.572 33.950 32.500 -0.204 0.000 1.021 5 K HN 0.028 7.971 8.250 -0.512 0.000 0.462 6 F N 0.142 120.080 119.950 -0.019 0.000 2.715 6 F HA 0.724 5.366 4.527 -0.021 -0.127 0.318 6 F C -1.687 174.117 175.800 0.007 0.000 1.141 6 F CA -1.542 56.450 58.000 -0.013 0.000 0.950 6 F CB 5.061 44.051 39.000 -0.016 0.000 1.374 6 F HN 0.751 9.072 8.300 0.201 0.099 0.477 7 E N -2.093 118.227 120.200 0.199 0.000 2.363 7 E HA 0.401 4.930 4.350 0.107 -0.114 0.281 7 E C -1.992 174.640 176.600 0.052 0.000 0.953 7 E CA -1.228 55.226 56.400 0.090 0.000 0.778 7 E CB 4.028 33.738 29.700 0.016 0.000 1.220 7 E HN 0.397 8.888 8.360 0.220 0.000 0.431 8 M N 5.348 124.950 119.600 0.005 0.000 2.435 8 M HA -0.046 4.459 4.480 0.040 0.000 0.338 8 M C -0.160 176.120 176.300 -0.032 0.000 1.628 8 M CA 0.794 56.094 55.300 0.000 0.000 1.215 8 M CB 0.373 32.967 32.600 -0.011 0.000 1.905 8 M HN 0.353 8.628 8.290 -0.025 0.000 0.457 9 E N 7.904 128.104 120.200 -0.001 0.000 2.122 9 E HA -0.128 4.203 4.350 -0.031 0.000 0.190 9 E C -0.568 176.024 176.600 -0.013 0.000 0.977 9 E CA 1.205 57.598 56.400 -0.011 0.000 0.820 9 E CB 0.721 30.424 29.700 0.005 0.000 0.770 9 E HN 0.068 8.442 8.360 0.023 0.000 0.462 10 S N -3.317 112.387 115.700 0.007 0.000 2.643 10 S HA 0.224 4.685 4.470 -0.015 0.000 0.270 10 S C -2.256 172.377 174.600 0.055 0.000 1.166 10 S CA -0.606 57.601 58.200 0.012 0.000 0.815 10 S CB 3.067 66.279 63.200 0.020 0.000 1.139 10 S HN -0.327 7.997 8.310 0.023 0.000 0.472 11 E N -1.082 119.158 120.200 0.066 0.000 2.456 11 E HA 0.423 4.959 4.350 0.309 0.000 0.276 11 E C -1.010 175.688 176.600 0.162 0.000 0.981 11 E CA -1.186 55.324 56.400 0.182 0.000 0.814 11 E CB 4.180 33.915 29.700 0.058 0.000 1.382 11 E HN 0.087 8.465 8.360 0.031 0.000 0.459 12 K N 0.181 120.733 120.400 0.254 0.000 2.401 12 K HA 0.105 4.495 4.320 0.116 0.000 0.230 12 K C -0.073 176.628 176.600 0.168 0.000 1.183 12 K CA 0.457 56.849 56.287 0.174 0.000 0.798 12 K CB 0.920 33.511 32.500 0.152 0.000 1.455 12 K HN 0.192 8.716 8.250 0.457 0.000 0.430 13 N N -0.372 118.464 118.700 0.227 0.000 2.273 13 N HA 0.181 4.991 4.740 0.117 0.000 0.231 13 N C 0.338 175.919 175.510 0.118 0.000 1.134 13 N CA -0.940 52.206 53.050 0.161 0.000 0.856 13 N CB 0.325 38.907 38.487 0.160 0.000 1.068 13 N HN 0.016 8.603 8.380 0.344 0.000 0.510 14 Y N 1.820 121.977 120.300 -0.237 0.000 2.132 14 Y HA -0.514 3.461 4.550 -0.959 0.000 0.280 14 Y C 0.820 176.594 175.900 -0.210 0.000 1.193 14 Y CA 3.962 61.687 58.100 -0.624 0.000 1.157 14 Y CB -0.066 37.876 38.460 -0.863 0.000 0.966 14 Y HN 0.193 8.453 8.280 0.074 0.065 0.511 15 D N -2.443 117.964 120.400 0.010 0.000 2.092 15 D HA -0.447 4.114 4.640 -0.133 0.000 0.193 15 D C 2.052 178.276 176.300 -0.127 0.000 0.994 15 D CA 3.838 57.800 54.000 -0.063 0.000 0.828 15 D CB -0.173 40.651 40.800 0.039 0.000 0.963 15 D HN 0.277 8.723 8.370 0.137 0.006 0.450 16 E N -0.466 119.714 120.200 -0.033 0.000 2.028 16 E HA -0.305 4.015 4.350 -0.050 0.000 0.191 16 E C 2.293 178.878 176.600 -0.024 0.000 0.988 16 E CA 2.433 58.821 56.400 -0.021 0.000 0.799 16 E CB -0.094 29.624 29.700 0.030 0.000 0.755 16 E HN -0.593 7.775 8.360 0.012 0.000 0.447 17 F N 1.366 121.246 119.950 -0.117 0.000 2.141 17 F HA -0.457 4.041 4.527 -0.049 0.000 0.300 17 F C 1.672 177.348 175.800 -0.206 0.000 1.079 17 F CA 3.424 61.361 58.000 -0.106 0.000 1.264 17 F CB 0.117 39.103 39.000 -0.024 0.000 1.011 17 F HN -0.211 8.204 8.300 0.192 0.000 0.487 18 M N -1.317 118.084 119.600 -0.332 0.000 2.099 18 M HA -0.429 3.750 4.480 -0.501 0.000 0.262 18 M C 1.457 177.553 176.300 -0.340 0.000 1.067 18 M CA 2.520 57.545 55.300 -0.458 0.000 1.124 18 M CB -0.616 31.624 32.600 -0.599 0.000 1.353 18 M HN 0.151 8.153 8.290 -0.305 0.104 0.410 19 K N 0.169 120.424 120.400 -0.242 0.000 2.211 19 K HA -0.246 3.975 4.320 -0.165 0.000 0.204 19 K C 2.625 179.119 176.600 -0.177 0.000 1.047 19 K CA 2.619 58.803 56.287 -0.171 0.000 0.935 19 K CB -0.910 31.523 32.500 -0.111 0.000 0.728 19 K HN -0.306 7.739 8.250 -0.223 0.071 0.452 20 L N -1.692 119.395 121.223 -0.226 0.000 2.049 20 L HA -0.226 4.022 4.340 -0.155 0.000 0.203 20 L C 2.100 178.802 176.870 -0.280 0.000 1.074 20 L CA 2.555 57.260 54.840 -0.225 0.000 0.749 20 L CB -0.033 41.892 42.059 -0.222 0.000 0.907 20 L HN -0.435 7.521 8.230 -0.257 0.120 0.439 21 L N -4.798 116.167 121.223 -0.431 0.000 2.013 21 L HA -0.330 3.808 4.340 -0.338 0.000 0.212 21 L C 1.356 178.090 176.870 -0.227 0.000 1.073 21 L CA 1.743 56.358 54.840 -0.375 0.000 0.753 21 L CB 0.279 42.063 42.059 -0.457 0.000 0.890 21 L HN -0.414 7.463 8.230 -0.587 0.000 0.432 22 G N -2.315 106.360 108.800 -0.209 0.000 2.919 22 G HA2 -0.272 3.610 3.960 -0.130 0.000 0.225 22 G HA3 -0.272 3.620 3.960 -0.113 0.000 0.225 22 G C -0.844 173.983 174.900 -0.122 0.000 1.117 22 G CA -0.520 44.496 45.100 -0.139 0.000 1.033 22 G HN 0.059 8.089 8.290 -0.254 0.108 0.532 23 I N -0.233 120.252 120.570 -0.141 0.000 2.676 23 I HA 0.258 4.377 4.170 -0.085 0.000 0.309 23 I C -0.026 176.043 176.117 -0.081 0.000 0.990 23 I CA -2.680 58.554 61.300 -0.110 0.000 1.168 23 I CB 1.419 39.336 38.000 -0.138 0.000 1.343 23 I HN -0.567 7.540 8.210 -0.171 0.000 0.482 24 S N 1.830 117.498 115.700 -0.054 0.000 2.564 24 S HA 0.029 4.474 4.470 -0.041 0.000 0.278 24 S C 1.244 175.823 174.600 -0.034 0.000 1.333 24 S CA -0.851 57.325 58.200 -0.039 0.000 1.048 24 S CB 1.100 64.283 63.200 -0.027 0.000 0.900 24 S HN -0.108 8.174 8.310 -0.047 0.000 0.505 25 S N 5.988 121.670 115.700 -0.030 0.000 2.402 25 S HA -0.273 4.182 4.470 -0.025 0.000 0.233 25 S C 0.979 175.574 174.600 -0.007 0.000 1.030 25 S CA 2.884 61.072 58.200 -0.020 0.000 1.003 25 S CB -0.055 63.135 63.200 -0.018 0.000 0.813 25 S HN 0.644 8.936 8.310 -0.030 0.000 0.477 26 D N -0.144 120.249 120.400 -0.011 0.000 2.120 26 D HA -0.190 4.446 4.640 -0.006 0.000 0.202 26 D C 1.813 178.109 176.300 -0.007 0.000 0.972 26 D CA 2.994 56.988 54.000 -0.010 0.000 0.837 26 D CB -0.800 39.989 40.800 -0.018 0.000 0.989 26 D HN -0.569 7.760 8.370 -0.016 0.031 0.469 27 V N 1.466 121.374 119.914 -0.010 0.000 2.407 27 V HA -0.411 3.694 4.120 -0.025 0.000 0.248 27 V C 1.882 178.006 176.094 0.049 0.000 1.055 27 V CA 3.298 65.595 62.300 -0.006 0.000 1.049 27 V CB -0.198 31.615 31.823 -0.018 0.000 0.662 27 V HN -0.888 7.292 8.190 -0.015 0.000 0.455 28 I N 0.491 121.091 120.570 0.050 0.000 2.099 28 I HA -0.475 3.809 4.170 0.191 0.000 0.239 28 I C 2.267 178.513 176.117 0.215 0.000 1.066 28 I CA 4.003 65.382 61.300 0.133 0.000 1.324 28 I CB -0.256 37.752 38.000 0.013 0.000 1.037 28 I HN 0.287 8.318 8.210 0.010 0.185 0.401 29 E N -2.152 118.107 120.200 0.099 0.000 2.209 29 E HA -0.353 4.050 4.350 0.088 0.000 0.196 29 E C 2.614 179.237 176.600 0.039 0.000 0.993 29 E CA 2.441 58.882 56.400 0.067 0.000 0.819 29 E CB -0.806 28.911 29.700 0.030 0.000 0.745 29 E HN -0.372 8.022 8.360 0.057 0.000 0.477 30 K N -0.227 120.191 120.400 0.029 0.000 1.967 30 K HA -0.282 4.039 4.320 0.002 0.000 0.212 30 K C 2.696 179.334 176.600 0.062 0.000 1.044 30 K CA 3.080 59.373 56.287 0.010 0.000 0.942 30 K CB -0.253 32.203 32.500 -0.073 0.000 0.726 30 K HN -0.270 7.861 8.250 0.034 0.139 0.440 31 A N -1.854 120.988 122.820 0.037 0.000 1.958 31 A HA -0.303 4.083 4.320 0.109 0.000 0.221 31 A C 2.444 179.875 177.584 -0.255 0.000 1.178 31 A CA 2.997 55.004 52.037 -0.050 0.000 0.642 31 A CB -0.516 18.428 19.000 -0.094 0.000 0.816 31 A HN -0.492 7.696 8.150 0.062 0.000 0.453 32 R N -4.473 115.776 120.500 -0.418 0.000 2.119 32 R HA -0.165 3.947 4.340 -0.529 -0.090 0.222 32 R C 0.293 176.502 176.300 -0.151 0.000 1.088 32 R CA 1.908 57.751 56.100 -0.428 0.000 0.984 32 R CB 0.008 30.034 30.300 -0.456 0.000 0.884 32 R HN -0.638 7.438 8.270 -0.302 0.013 0.447 33 N N -1.136 117.539 118.700 -0.042 0.000 2.376 33 N HA 0.091 4.834 4.740 0.004 0.000 0.249 33 N C -1.567 174.021 175.510 0.129 0.000 1.140 33 N CA 0.218 53.283 53.050 0.024 0.000 0.870 33 N CB 0.396 38.899 38.487 0.026 0.000 1.124 33 N HN -0.423 7.842 8.380 -0.027 0.098 0.505 34 F N 0.275 120.174 119.950 -0.086 0.000 2.641 34 F HA 0.178 4.686 4.527 -0.032 0.000 0.308 34 F C -2.192 173.582 175.800 -0.044 0.000 1.105 34 F CA -1.381 56.585 58.000 -0.057 0.000 0.964 34 F CB 3.507 42.463 39.000 -0.073 0.000 1.294 34 F HN -0.629 7.534 8.300 0.043 0.163 0.442 35 K N 6.414 126.362 120.400 -0.752 0.000 2.150 35 K HA 0.205 4.490 4.320 -0.386 -0.197 0.261 35 K C -0.722 175.239 176.600 -1.064 0.000 1.127 35 K CA -1.739 54.166 56.287 -0.638 0.000 0.989 35 K CB -1.833 30.486 32.500 -0.302 0.000 1.475 35 K HN 0.217 8.129 8.250 -0.563 0.000 0.391 36 I N 3.837 123.906 120.570 -0.836 0.000 2.668 36 I HA -0.356 3.483 4.170 -0.553 0.000 0.285 36 I C -0.321 175.718 176.117 -0.129 0.000 1.168 36 I CA 1.049 62.091 61.300 -0.430 0.000 1.424 36 I CB 0.111 38.053 38.000 -0.096 0.000 1.377 36 I HN -0.436 7.434 8.210 -0.567 0.000 0.560 37 V N 9.095 129.039 119.914 0.049 0.000 2.785 37 V HA 0.034 4.291 4.120 0.087 -0.085 0.300 37 V C -0.684 175.577 176.094 0.278 0.000 1.062 37 V CA 0.623 63.015 62.300 0.154 0.000 1.029 37 V CB 1.139 33.066 31.823 0.174 0.000 1.024 37 V HN 0.505 8.783 8.190 0.147 0.000 0.477 38 T N 8.284 123.012 114.554 0.290 0.000 3.031 38 T HA 0.304 4.970 4.350 0.271 -0.153 0.305 38 T C -1.889 172.997 174.700 0.309 0.000 0.985 38 T CA -0.599 61.676 62.100 0.293 0.000 1.008 38 T CB 1.624 70.650 68.868 0.263 0.000 1.005 38 T HN 0.900 9.189 8.240 0.254 0.103 0.444 39 E N 6.868 127.219 120.200 0.253 0.000 2.222 39 E HA 0.798 5.434 4.350 0.206 -0.163 0.267 39 E C -1.708 174.881 176.600 -0.019 0.000 0.963 39 E CA -2.037 54.479 56.400 0.194 0.000 0.837 39 E CB 3.705 33.583 29.700 0.297 0.000 1.183 39 E HN -0.165 8.317 8.360 0.203 0.000 0.403 40 V N -0.983 118.920 119.914 -0.019 0.000 2.971 40 V HA 0.271 4.398 4.120 -0.202 -0.128 0.309 40 V C -1.556 174.525 176.094 -0.021 0.000 1.130 40 V CA -1.187 61.013 62.300 -0.166 0.000 0.964 40 V CB 4.365 35.925 31.823 -0.440 0.000 1.029 40 V HN 0.222 8.458 8.190 0.077 0.000 0.427 41 Q N 3.408 123.201 119.800 -0.011 0.000 3.021 41 Q HA 0.214 4.532 4.340 -0.036 0.000 0.234 41 Q C -1.614 174.311 176.000 -0.125 0.000 0.930 41 Q CA -1.161 54.618 55.803 -0.040 0.000 0.714 41 Q CB 1.909 30.631 28.738 -0.027 0.000 1.325 41 Q HN 0.019 8.302 8.270 0.021 0.000 0.473 42 Q N 6.924 126.580 119.800 -0.240 0.000 2.465 42 Q HA -0.125 3.539 4.340 -1.125 0.000 0.237 42 Q C -0.836 174.918 176.000 -0.410 0.000 1.288 42 Q CA 0.087 55.477 55.803 -0.687 0.000 0.888 42 Q CB -0.117 28.135 28.738 -0.810 0.000 1.570 42 Q HN -0.103 8.091 8.270 -0.127 0.000 0.532 43 D N 4.441 124.670 120.400 -0.286 0.000 2.631 43 D HA -0.027 4.539 4.640 -0.124 0.000 0.227 43 D C -0.114 176.112 176.300 -0.123 0.000 1.146 43 D CA -0.911 53.001 54.000 -0.148 0.000 1.009 43 D CB -1.365 39.386 40.800 -0.082 0.000 1.057 43 D HN -0.296 7.913 8.370 -0.268 0.000 0.509 44 G N 1.964 110.678 108.800 -0.143 0.000 2.593 44 G HA2 -0.455 3.488 3.960 -0.036 0.000 0.237 44 G HA3 -0.455 3.494 3.960 -0.018 0.000 0.237 44 G C -1.262 173.643 174.900 0.009 0.000 1.312 44 G CA -0.385 44.683 45.100 -0.053 0.000 0.896 44 G HN -0.285 8.040 8.290 -0.188 -0.148 0.574 45 Q N 0.918 120.778 119.800 0.100 0.000 2.197 45 Q HA -0.313 4.203 4.340 0.294 0.000 0.207 45 Q C 0.118 176.298 176.000 0.300 0.000 0.984 45 Q CA 2.292 58.220 55.803 0.208 0.000 0.869 45 Q CB 0.258 29.075 28.738 0.131 0.000 0.906 45 Q HN 0.186 8.497 8.270 0.068 0.000 0.426 46 D N -3.602 116.905 120.400 0.179 0.000 2.304 46 D HA 0.096 4.986 4.640 0.213 -0.122 0.247 46 D C -0.936 175.485 176.300 0.202 0.000 1.089 46 D CA 0.611 54.718 54.000 0.178 0.000 0.910 46 D CB 1.169 42.008 40.800 0.065 0.000 1.199 46 D HN -0.827 7.588 8.370 0.096 0.012 0.426 47 F N 0.534 120.323 119.950 -0.268 0.000 2.598 47 F HA 0.361 4.999 4.527 -0.130 -0.190 0.327 47 F C 0.098 175.693 175.800 -0.342 0.000 1.057 47 F CA -2.034 55.766 58.000 -0.333 0.000 0.957 47 F CB 4.549 43.184 39.000 -0.608 0.000 1.278 47 F HN 0.684 8.984 8.300 0.000 0.000 0.484 48 T N -0.282 114.276 114.554 0.007 0.000 3.327 48 T HA 0.276 4.610 4.350 -0.027 0.000 0.373 48 T C -0.915 173.856 174.700 0.117 0.000 1.589 48 T CA -1.601 60.507 62.100 0.014 0.000 1.497 48 T CB 0.006 68.879 68.868 0.009 0.000 1.032 48 T HN -0.080 8.187 8.240 0.045 0.000 0.640 49 W N 6.861 128.113 121.300 -0.079 0.000 2.161 49 W HA 0.022 4.764 4.660 0.137 0.000 0.344 49 W C -1.427 175.120 176.519 0.046 0.000 1.262 49 W CA 1.081 58.465 57.345 0.064 0.000 1.270 49 W CB 1.699 31.256 29.460 0.162 0.000 1.126 49 W HN -0.440 7.800 8.180 0.100 0.000 0.598 50 S N 1.406 117.274 115.700 0.281 0.000 2.579 50 S HA 0.251 4.810 4.470 0.147 0.000 0.272 50 S C -2.029 172.614 174.600 0.072 0.000 1.141 50 S CA -0.430 57.823 58.200 0.089 0.000 0.843 50 S CB 3.582 66.680 63.200 -0.169 0.000 1.122 50 S HN 0.520 8.893 8.310 0.105 0.000 0.468 51 Q N 1.232 121.011 119.800 -0.035 0.000 3.090 51 Q HA 0.443 5.024 4.340 0.215 -0.111 0.241 51 Q C -1.449 174.646 176.000 0.158 0.000 0.958 51 Q CA -1.129 54.771 55.803 0.162 0.000 0.715 51 Q CB 1.527 30.456 28.738 0.317 0.000 1.298 51 Q HN 0.506 8.712 8.270 -0.106 0.000 0.468 52 H N 2.157 121.404 119.070 0.296 0.000 2.629 52 H HA 0.080 4.741 4.556 0.175 0.000 0.357 52 H C -0.403 175.228 175.328 0.504 0.000 1.121 52 H CA -0.047 56.164 56.048 0.271 0.000 1.406 52 H CB 1.279 31.139 29.762 0.164 0.000 1.456 52 H HN 0.211 8.469 8.280 0.074 0.066 0.579 53 Y N 1.519 122.069 120.300 0.418 0.000 2.812 53 Y HA 0.105 5.023 4.550 0.613 0.000 0.354 53 Y C -0.241 175.958 175.900 0.498 0.000 1.276 53 Y CA -3.789 54.623 58.100 0.521 0.000 1.639 53 Y CB -2.296 36.426 38.460 0.436 0.000 1.741 53 Y HN 0.389 8.911 8.280 0.402 0.000 0.479 54 S N 0.755 116.764 115.700 0.514 0.000 3.631 54 S HA -0.452 4.147 4.470 0.215 0.000 0.366 54 S C 0.522 175.270 174.600 0.247 0.000 0.993 54 S CA 0.613 59.016 58.200 0.338 0.000 1.167 54 S CB -0.721 62.733 63.200 0.423 0.000 0.909 54 S HN 0.076 8.595 8.310 0.432 0.050 0.478 55 G N -2.815 106.106 108.800 0.202 0.000 2.336 55 G HA2 -0.405 3.593 3.960 0.063 0.000 0.233 55 G HA3 -0.405 3.606 3.960 0.086 0.000 0.233 55 G C 0.306 175.277 174.900 0.118 0.000 1.053 55 G CA -0.257 44.911 45.100 0.114 0.000 0.625 55 G HN 0.155 8.594 8.290 0.249 0.000 0.511 56 G N 1.878 110.776 108.800 0.162 0.000 3.078 56 G HA2 -0.132 3.875 3.960 0.078 0.000 0.163 56 G HA3 -0.132 3.911 3.960 0.137 0.000 0.163 56 G C -0.996 173.950 174.900 0.078 0.000 1.894 56 G CA -0.433 44.738 45.100 0.118 0.000 0.951 56 G HN -0.543 7.812 8.290 0.231 0.073 0.446 57 H N 0.584 119.620 119.070 -0.057 0.000 2.998 57 H HA -0.127 4.328 4.556 -0.169 0.000 0.353 57 H C -0.945 174.155 175.328 -0.379 0.000 1.099 57 H CA 0.451 56.337 56.048 -0.270 0.000 1.393 57 H CB 0.888 30.366 29.762 -0.473 0.000 1.343 57 H HN 0.095 8.487 8.280 0.186 0.000 0.609 58 T N 7.561 121.591 114.554 -0.873 0.000 2.930 58 T HA 0.153 4.356 4.350 -0.246 0.000 0.313 58 T C -1.623 172.698 174.700 -0.632 0.000 1.019 58 T CA -0.608 61.203 62.100 -0.482 0.000 1.004 58 T CB 1.238 70.025 68.868 -0.136 0.000 0.987 58 T HN 0.123 7.645 8.240 -1.197 0.000 0.456 59 M N 7.786 127.267 119.600 -0.200 0.000 2.288 59 M HA 0.202 4.683 4.480 0.003 0.000 0.334 59 M C -1.827 174.489 176.300 0.026 0.000 1.150 59 M CA 0.077 55.432 55.300 0.091 0.000 1.118 59 M CB 2.189 35.022 32.600 0.388 0.000 1.501 59 M HN -0.033 8.232 8.290 -0.042 0.000 0.462 60 T N 2.302 116.882 114.554 0.044 0.000 2.903 60 T HA 0.196 4.598 4.350 0.086 0.000 0.299 60 T C -2.139 172.631 174.700 0.117 0.000 1.093 60 T CA -0.546 61.594 62.100 0.068 0.000 1.002 60 T CB 3.130 72.011 68.868 0.022 0.000 1.127 60 T HN 0.017 8.282 8.240 0.042 0.000 0.488 61 N N 1.928 120.739 118.700 0.185 0.000 2.791 61 N HA 0.287 5.130 4.740 0.173 0.000 0.265 61 N C -1.452 174.177 175.510 0.199 0.000 1.580 61 N CA -1.097 52.079 53.050 0.210 0.000 0.809 61 N CB 1.327 39.926 38.487 0.187 0.000 1.178 61 N HN -0.077 8.448 8.380 0.243 0.000 0.499 62 K N 2.482 122.937 120.400 0.091 0.000 2.326 62 K HA -0.141 4.079 4.320 -0.168 0.000 0.275 62 K C -1.311 175.284 176.600 -0.008 0.000 1.018 62 K CA 0.757 57.016 56.287 -0.047 0.000 0.962 62 K CB 0.879 33.376 32.500 -0.006 0.000 0.953 62 K HN -0.150 8.156 8.250 0.093 0.000 0.475 63 F N 0.721 120.719 119.950 0.080 0.000 2.773 63 F HA 0.351 4.882 4.527 0.007 0.000 0.314 63 F C -3.013 172.806 175.800 0.031 0.000 1.160 63 F CA -1.535 56.467 58.000 0.003 0.000 0.920 63 F CB 1.504 40.440 39.000 -0.107 0.000 1.323 63 F HN -0.311 7.564 8.300 -0.708 0.000 0.457 64 T N 1.544 116.281 114.554 0.306 0.000 2.841 64 T HA 0.528 5.217 4.350 0.290 -0.165 0.283 64 T C -1.150 173.659 174.700 0.182 0.000 1.000 64 T CA -0.893 61.349 62.100 0.237 0.000 0.977 64 T CB 2.716 71.662 68.868 0.130 0.000 0.979 64 T HN -0.044 8.348 8.240 0.255 0.000 0.446 65 V N 2.745 122.753 119.914 0.158 0.000 2.743 65 V HA 0.066 4.281 4.120 -0.097 -0.154 0.301 65 V C 0.888 176.985 176.094 0.005 0.000 1.057 65 V CA -2.364 59.939 62.300 0.005 0.000 1.006 65 V CB 0.996 32.795 31.823 -0.040 0.000 1.024 65 V HN -0.011 8.321 8.190 0.236 0.000 0.473 66 G N 4.941 113.711 108.800 -0.050 0.000 2.203 66 G HA2 -0.420 3.509 3.960 -0.051 0.000 0.263 66 G HA3 -0.420 3.535 3.960 -0.009 0.000 0.263 66 G C -1.274 173.614 174.900 -0.020 0.000 1.012 66 G CA 1.136 46.217 45.100 -0.032 0.000 0.749 66 G HN 0.489 8.617 8.290 -0.105 0.099 0.512 67 K N -0.896 119.488 120.400 -0.026 0.000 3.003 67 K HA 0.164 4.477 4.320 -0.011 0.000 0.213 67 K C -1.631 174.954 176.600 -0.026 0.000 1.785 67 K CA -0.065 56.216 56.287 -0.010 0.000 1.275 67 K CB 2.183 34.697 32.500 0.022 0.000 2.112 67 K HN -0.374 7.819 8.250 -0.045 0.029 0.542 68 E N -3.799 116.382 120.200 -0.031 0.000 6.171 68 E HA -0.171 4.242 4.350 -0.101 -0.123 0.551 68 E C -2.062 174.541 176.600 0.005 0.000 1.047 68 E CA 0.189 56.559 56.400 -0.051 0.000 3.004 68 E CB -0.065 29.598 29.700 -0.061 0.000 0.792 68 E HN -0.102 8.251 8.360 -0.013 0.000 0.262 69 S N -1.714 113.995 115.700 0.015 0.000 2.611 69 S HA 0.219 4.719 4.470 0.050 0.000 0.268 69 S C -1.977 172.665 174.600 0.070 0.000 1.156 69 S CA -1.025 57.211 58.200 0.060 0.000 0.817 69 S CB 3.277 66.546 63.200 0.116 0.000 1.122 69 S HN -0.065 8.231 8.310 -0.023 0.000 0.466 70 N N 1.049 119.795 118.700 0.076 0.000 2.518 70 N HA -0.007 4.909 4.740 0.099 -0.117 0.266 70 N C -0.733 174.840 175.510 0.104 0.000 1.196 70 N CA 1.352 54.453 53.050 0.085 0.000 0.947 70 N CB 0.547 39.071 38.487 0.061 0.000 1.098 70 N HN 0.199 8.619 8.380 0.067 0.000 0.450 71 I N 0.193 120.834 120.570 0.120 0.000 2.686 71 I HA 0.149 4.397 4.170 0.131 0.000 0.295 71 I C -0.841 175.280 176.117 0.007 0.000 1.114 71 I CA -1.625 59.755 61.300 0.134 0.000 1.038 71 I CB 3.387 41.554 38.000 0.278 0.000 1.238 71 I HN 0.756 8.938 8.210 0.128 0.106 0.420 72 Q N 3.955 123.748 119.800 -0.011 0.000 2.123 72 Q HA -0.039 4.218 4.340 -0.139 0.000 0.199 72 Q C 0.901 176.776 176.000 -0.207 0.000 0.966 72 Q CA 1.122 56.869 55.803 -0.094 0.000 0.845 72 Q CB 0.970 29.706 28.738 -0.003 0.000 0.907 72 Q HN 0.381 8.841 8.270 0.050 -0.160 0.439 73 T N -7.071 107.402 114.554 -0.135 0.000 0.541 73 T HA -0.425 3.858 4.350 -0.112 0.000 0.774 73 T C -0.606 174.016 174.700 -0.130 0.000 0.992 73 T CA 0.123 62.106 62.100 -0.195 0.000 4.077 73 T CB -0.678 67.946 68.868 -0.406 0.000 2.303 73 T HN -0.496 7.951 8.240 -0.036 -0.228 0.398 74 M N 2.102 121.629 119.600 -0.121 0.000 2.637 74 M HA 0.222 4.692 4.480 -0.016 0.000 0.286 74 M C -0.239 175.988 176.300 -0.122 0.000 1.246 74 M CA -0.585 54.676 55.300 -0.065 0.000 0.978 74 M CB -0.067 32.549 32.600 0.026 0.000 1.417 74 M HN 0.336 8.518 8.290 -0.179 0.000 0.487 75 G N -1.232 107.496 108.800 -0.119 0.000 2.630 75 G HA2 0.086 3.983 3.960 -0.106 0.000 0.223 75 G HA3 0.086 4.178 3.960 0.219 0.000 0.223 75 G C 0.157 175.065 174.900 0.013 0.000 1.434 75 G CA -0.559 44.536 45.100 -0.008 0.000 1.057 75 G HN -0.693 7.430 8.290 -0.156 0.074 0.570 76 G N -2.459 106.405 108.800 0.106 0.000 2.408 76 G HA2 -0.169 3.796 3.960 0.009 0.000 0.215 76 G HA3 -0.169 3.835 3.960 0.074 0.000 0.215 76 G C -0.436 174.476 174.900 0.020 0.000 1.156 76 G CA 1.028 46.160 45.100 0.054 0.000 0.793 76 G HN 0.288 8.709 8.290 0.218 0.000 0.535 77 K N -1.567 118.830 120.400 -0.005 0.000 2.499 77 K HA 0.261 4.510 4.320 -0.118 0.000 0.277 77 K C -1.972 174.237 176.600 -0.652 0.000 1.025 77 K CA -2.020 54.179 56.287 -0.148 0.000 0.900 77 K CB 2.851 35.390 32.500 0.065 0.000 1.494 77 K HN -0.736 7.616 8.250 0.169 0.000 0.442 78 T N 1.787 116.091 114.554 -0.417 0.000 2.930 78 T HA -0.204 4.082 4.350 -0.581 -0.284 0.306 78 T C -0.587 173.818 174.700 -0.492 0.000 1.045 78 T CA 1.829 63.644 62.100 -0.474 0.000 1.134 78 T CB 0.366 69.143 68.868 -0.151 0.000 0.961 78 T HN 0.056 8.178 8.240 -0.196 0.000 0.545 79 F N 2.934 122.949 119.950 0.108 0.000 2.679 79 F HA 0.361 4.947 4.527 0.098 0.000 0.341 79 F C -1.724 174.168 175.800 0.153 0.000 1.095 79 F CA -2.687 55.395 58.000 0.138 0.000 1.004 79 F CB 3.295 42.417 39.000 0.204 0.000 1.388 79 F HN 0.454 8.514 8.300 -0.399 0.000 0.505 80 K N 0.046 120.637 120.400 0.318 0.000 2.259 80 K HA 0.735 5.316 4.320 0.152 -0.170 0.252 80 K C -1.595 175.071 176.600 0.110 0.000 0.936 80 K CA -1.255 55.133 56.287 0.169 0.000 0.810 80 K CB 2.808 35.368 32.500 0.099 0.000 1.143 80 K HN 0.297 8.748 8.250 0.335 0.000 0.427 81 A N 4.531 127.328 122.820 -0.039 0.000 2.594 81 A HA 0.457 4.638 4.320 -0.232 0.000 0.295 81 A C -2.369 175.016 177.584 -0.332 0.000 1.071 81 A CA -0.404 51.463 52.037 -0.283 0.000 0.685 81 A CB 3.568 22.110 19.000 -0.763 0.000 1.285 81 A HN 0.300 8.432 8.150 -0.031 0.000 0.405 82 T N 4.837 119.178 114.554 -0.355 0.000 2.794 82 T HA 0.180 4.395 4.350 -0.225 0.000 0.304 82 T C -0.776 173.680 174.700 -0.407 0.000 0.973 82 T CA 0.149 62.074 62.100 -0.292 0.000 0.972 82 T CB 0.116 68.863 68.868 -0.201 0.000 0.952 82 T HN -0.173 7.844 8.240 -0.372 0.000 0.509 83 V N 7.886 127.531 119.914 -0.448 0.000 2.775 83 V HA -0.000 3.849 4.120 -0.687 -0.141 0.299 83 V C -0.878 174.980 176.094 -0.392 0.000 1.062 83 V CA 0.917 62.862 62.300 -0.593 0.000 1.063 83 V CB 0.538 31.804 31.823 -0.929 0.000 0.994 83 V HN 0.400 8.376 8.190 -0.358 0.000 0.483 84 Q N 4.021 123.596 119.800 -0.376 0.000 2.687 84 Q HA 0.553 4.789 4.340 -0.174 0.000 0.305 84 Q C -1.981 173.891 176.000 -0.213 0.000 1.006 84 Q CA -1.763 53.903 55.803 -0.227 0.000 0.763 84 Q CB 4.677 33.316 28.738 -0.165 0.000 1.506 84 Q HN 0.788 8.662 8.270 -0.453 0.124 0.459 85 M N -1.670 117.870 119.600 -0.100 0.000 2.755 85 M HA 0.168 4.604 4.480 -0.073 0.000 0.298 85 M C -0.932 175.368 176.300 -0.000 0.000 1.251 85 M CA -0.664 54.614 55.300 -0.037 0.000 0.817 85 M CB 3.734 36.368 32.600 0.057 0.000 1.760 85 M HN 0.167 8.416 8.290 -0.068 0.000 0.473 86 E N -1.153 119.074 120.200 0.046 0.000 3.441 86 E HA 0.153 4.522 4.350 0.031 0.000 0.195 86 E C 0.352 176.996 176.600 0.073 0.000 1.172 86 E CA 0.253 56.682 56.400 0.048 0.000 1.457 86 E CB 1.577 31.301 29.700 0.040 0.000 1.388 86 E HN 0.388 8.796 8.360 0.081 0.000 0.551 87 G N -0.043 108.820 108.800 0.105 0.000 3.962 87 G HA2 0.001 4.023 3.960 0.104 0.000 0.147 87 G HA3 0.001 4.010 3.960 0.082 0.000 0.147 87 G C -0.538 174.450 174.900 0.147 0.000 1.294 87 G CA 0.101 45.266 45.100 0.108 0.000 1.011 87 G HN -0.166 8.198 8.290 0.123 0.000 0.432 88 G N 1.090 109.970 108.800 0.132 0.000 3.959 88 G HA2 0.126 4.178 3.960 0.153 0.000 0.298 88 G HA3 0.126 4.135 3.960 0.081 0.000 0.298 88 G C -1.460 173.562 174.900 0.204 0.000 1.211 88 G CA -0.208 44.975 45.100 0.139 0.000 1.001 88 G HN 0.047 8.399 8.290 0.104 0.000 0.561 89 K N -3.435 117.161 120.400 0.326 0.000 2.614 89 K HA 0.115 4.813 4.320 0.630 0.000 0.293 89 K C -3.203 173.581 176.600 0.306 0.000 1.045 89 K CA -0.943 55.580 56.287 0.393 0.000 0.880 89 K CB 1.994 34.612 32.500 0.197 0.000 1.552 89 K HN -0.833 7.527 8.250 0.301 0.071 0.404 90 L N -1.514 119.792 121.223 0.138 0.000 2.359 90 L HA 0.504 4.732 4.340 -0.187 0.000 0.256 90 L C -2.327 174.413 176.870 -0.218 0.000 1.026 90 L CA -1.214 53.518 54.840 -0.181 0.000 0.828 90 L CB 4.811 46.543 42.059 -0.544 0.000 1.406 90 L HN 0.414 8.770 8.230 0.210 0.000 0.413 91 V N 0.415 120.120 119.914 -0.348 0.000 2.971 91 V HA 0.347 4.277 4.120 -0.317 0.000 0.309 91 V C -2.255 173.518 176.094 -0.534 0.000 1.130 91 V CA -0.789 61.300 62.300 -0.351 0.000 0.964 91 V CB 4.076 35.765 31.823 -0.224 0.000 1.029 91 V HN 0.771 8.710 8.190 -0.420 0.000 0.427 92 V N 3.605 123.131 119.914 -0.646 0.000 3.204 92 V HA 0.545 4.425 4.120 -0.698 -0.179 0.298 92 V C -2.816 172.754 176.094 -0.872 0.000 1.328 92 V CA -2.297 59.521 62.300 -0.803 0.000 1.035 92 V CB 4.881 36.124 31.823 -0.966 0.000 1.095 92 V HN 0.871 8.643 8.190 -0.697 0.000 0.442 93 N N 2.380 120.553 118.700 -0.878 0.000 2.519 93 N HA 0.256 4.686 4.740 -0.516 0.000 0.291 93 N C -1.733 173.380 175.510 -0.661 0.000 1.107 93 N CA -0.132 52.558 53.050 -0.599 0.000 0.904 93 N CB 2.216 40.554 38.487 -0.249 0.000 1.500 93 N HN -0.441 7.397 8.380 -0.903 0.000 0.510 94 F N -0.100 119.668 119.950 -0.305 0.000 2.483 94 F HA 0.563 5.020 4.527 -0.116 0.000 0.329 94 F C -0.969 174.739 175.800 -0.152 0.000 1.064 94 F CA -3.376 54.515 58.000 -0.182 0.000 0.986 94 F CB 1.612 40.544 39.000 -0.113 0.000 1.218 94 F HN 0.417 8.616 8.300 -0.169 0.000 0.484 95 P HA 0.117 4.514 4.420 -0.038 0.000 0.230 95 P C -1.836 175.371 177.300 -0.154 0.000 1.791 95 P CA 0.508 63.576 63.100 -0.054 0.000 1.020 95 P CB -1.429 30.243 31.700 -0.047 0.000 1.977 96 N N -0.924 117.728 118.700 -0.080 0.000 2.467 96 N HA -0.040 4.592 4.740 -0.178 0.000 0.316 96 N C -2.216 173.383 175.510 0.148 0.000 0.649 96 N CA 0.984 53.957 53.050 -0.129 0.000 0.731 96 N CB 2.180 40.344 38.487 -0.538 0.000 2.323 96 N HN 0.350 8.701 8.380 0.019 0.041 1.339 97 Y N -6.032 114.328 120.300 0.101 0.000 2.840 97 Y HA 0.233 4.923 4.550 0.180 -0.031 0.324 97 Y C -3.121 173.007 175.900 0.380 0.000 1.378 97 Y CA -1.962 56.276 58.100 0.229 0.000 1.077 97 Y CB 1.758 40.374 38.460 0.260 0.000 1.361 97 Y HN -0.938 7.509 8.280 0.279 0.000 0.459 98 H N -0.130 119.068 119.070 0.213 0.000 2.821 98 H HA 0.405 4.863 4.556 -0.163 0.000 0.373 98 H C -2.648 172.726 175.328 0.077 0.000 1.165 98 H CA -1.149 54.898 56.048 -0.001 0.000 1.154 98 H CB 4.136 33.900 29.762 0.003 0.000 1.765 98 H HN 0.695 9.247 8.280 0.643 0.114 0.549 99 Q N 2.210 121.620 119.800 -0.650 0.000 2.472 99 Q HA 0.527 5.057 4.340 0.017 -0.180 0.281 99 Q C -2.164 173.555 176.000 -0.469 0.000 0.997 99 Q CA -0.818 54.829 55.803 -0.260 0.000 0.828 99 Q CB 4.564 33.336 28.738 0.056 0.000 1.443 99 Q HN 0.309 7.838 8.270 -1.235 0.000 0.390 100 T N 0.706 115.149 114.554 -0.186 0.000 3.011 100 T HA 0.363 4.655 4.350 -0.249 -0.091 0.303 100 T C -1.500 173.167 174.700 -0.054 0.000 0.997 100 T CA -1.057 60.958 62.100 -0.142 0.000 1.007 100 T CB 2.127 70.998 68.868 0.005 0.000 1.017 100 T HN -0.048 8.144 8.240 -0.080 0.000 0.443 101 S N 5.117 120.799 115.700 -0.029 0.000 2.687 101 S HA 0.252 4.893 4.470 0.126 -0.097 0.283 101 S C -1.293 173.516 174.600 0.347 0.000 1.170 101 S CA 0.019 58.324 58.200 0.175 0.000 1.008 101 S CB 2.176 65.575 63.200 0.332 0.000 1.026 101 S HN 0.340 8.571 8.310 -0.133 0.000 0.541 102 E N 1.528 121.932 120.200 0.340 0.000 2.551 102 E HA 0.291 4.833 4.350 0.321 0.000 0.321 102 E C -1.996 174.589 176.600 -0.024 0.000 0.975 102 E CA -0.707 55.814 56.400 0.201 0.000 0.784 102 E CB 2.398 32.163 29.700 0.108 0.000 1.493 102 E HN 0.010 8.531 8.360 0.269 0.000 0.385 103 I N 4.821 125.176 120.570 -0.357 0.000 2.696 103 I HA 0.119 4.232 4.170 -0.320 -0.135 0.284 103 I C 0.273 176.275 176.117 -0.191 0.000 1.129 103 I CA 0.391 61.433 61.300 -0.429 0.000 1.410 103 I CB 0.632 38.150 38.000 -0.803 0.000 1.399 103 I HN 0.247 8.113 8.210 -0.572 0.000 0.579 104 V N 6.551 126.402 119.914 -0.105 0.000 2.383 104 V HA 0.260 4.350 4.120 -0.050 0.000 0.264 104 V C -0.255 175.823 176.094 -0.027 0.000 1.001 104 V CA -1.460 60.811 62.300 -0.049 0.000 0.828 104 V CB -0.177 31.633 31.823 -0.022 0.000 1.069 104 V HN 0.574 8.712 8.190 -0.087 0.000 0.451 105 G N 8.159 116.937 108.800 -0.036 0.000 5.059 105 G HA2 -0.442 3.504 3.960 -0.023 0.000 0.336 105 G HA3 -0.442 3.511 3.960 -0.012 0.000 0.336 105 G C -0.286 174.613 174.900 -0.001 0.000 1.364 105 G CA 1.685 46.774 45.100 -0.018 0.000 1.020 105 G HN 0.433 8.690 8.290 -0.056 0.000 0.807 106 D N 4.247 124.658 120.400 0.018 0.000 2.739 106 D HA 0.271 4.938 4.640 0.045 0.000 0.335 106 D C -2.258 174.097 176.300 0.092 0.000 1.216 106 D CA -0.227 53.794 54.000 0.035 0.000 0.808 106 D CB 0.573 41.367 40.800 -0.009 0.000 1.121 106 D HN -0.297 8.065 8.370 0.014 0.017 0.499 107 K N -0.458 120.044 120.400 0.170 0.000 2.583 107 K HA 0.103 4.588 4.320 0.275 0.000 0.260 107 K C -3.194 173.466 176.600 0.100 0.000 0.931 107 K CA -0.175 56.223 56.287 0.185 0.000 0.849 107 K CB 3.291 35.834 32.500 0.073 0.000 1.347 107 K HN -0.609 7.731 8.250 0.150 0.000 0.425 108 L N 4.847 126.056 121.223 -0.023 0.000 2.313 108 L HA 0.392 4.546 4.340 -0.311 0.000 0.283 108 L C -2.948 173.855 176.870 -0.112 0.000 1.013 108 L CA -1.053 53.583 54.840 -0.339 0.000 0.816 108 L CB 2.884 44.285 42.059 -1.098 0.000 1.236 108 L HN 0.580 8.897 8.230 0.146 0.000 0.419 109 V N 0.912 120.799 119.914 -0.045 0.000 2.960 109 V HA 0.525 4.703 4.120 -0.018 -0.069 0.315 109 V C -1.981 174.122 176.094 0.015 0.000 1.087 109 V CA -2.759 59.534 62.300 -0.013 0.000 0.982 109 V CB 3.904 35.722 31.823 -0.010 0.000 1.039 109 V HN -0.243 7.924 8.190 -0.038 0.000 0.437 110 E N 0.124 120.300 120.200 -0.041 0.000 2.429 110 E HA 0.453 4.801 4.350 -0.003 0.000 0.276 110 E C -2.342 174.157 176.600 -0.168 0.000 0.953 110 E CA -1.754 54.608 56.400 -0.063 0.000 0.787 110 E CB 4.700 34.371 29.700 -0.050 0.000 1.307 110 E HN -0.377 7.934 8.360 -0.082 0.000 0.458 111 V N 1.186 121.007 119.914 -0.154 0.000 2.555 111 V HA 0.321 4.448 4.120 -0.276 -0.173 0.283 111 V C -2.430 173.576 176.094 -0.148 0.000 1.020 111 V CA -0.998 61.198 62.300 -0.173 0.000 0.883 111 V CB 2.346 34.126 31.823 -0.071 0.000 1.030 111 V HN -0.139 7.990 8.190 -0.101 0.000 0.448 112 S N 8.355 123.867 115.700 -0.313 0.000 2.707 112 S HA 0.729 5.341 4.470 0.050 -0.112 0.276 112 S C -0.743 173.748 174.600 -0.181 0.000 1.179 112 S CA -0.940 57.115 58.200 -0.242 0.000 0.992 112 S CB 1.172 64.016 63.200 -0.592 0.000 1.030 112 S HN 0.248 8.151 8.310 -0.501 0.107 0.554 113 T N 0.833 115.519 114.554 0.220 0.000 2.893 113 T HA 0.456 5.142 4.350 0.271 -0.173 0.337 113 T C -1.846 173.206 174.700 0.588 0.000 1.587 113 T CA 0.201 62.516 62.100 0.357 0.000 1.066 113 T CB 3.006 72.017 68.868 0.239 0.000 1.414 113 T HN 0.245 8.815 8.240 0.550 0.000 0.488 114 I N 1.424 122.251 120.570 0.429 0.000 4.305 114 I HA 0.249 4.588 4.170 0.282 0.000 0.284 114 I C -2.238 173.965 176.117 0.143 0.000 1.098 114 I CA 1.228 62.702 61.300 0.290 0.000 1.351 114 I CB 2.705 40.837 38.000 0.221 0.000 1.881 114 I HN 0.159 8.572 8.210 0.339 0.000 0.435 115 G N 0.453 109.326 108.800 0.121 0.000 3.982 115 G HA2 0.064 4.052 3.960 0.048 0.000 0.274 115 G HA3 0.064 4.045 3.960 0.035 0.000 0.274 115 G C -0.072 174.863 174.900 0.058 0.000 1.847 115 G CA 0.590 45.727 45.100 0.061 0.000 0.608 115 G HN -0.370 8.020 8.290 0.167 0.000 0.407 116 G N -0.446 108.390 108.800 0.059 0.000 2.160 116 G HA2 -0.339 3.646 3.960 0.040 0.000 0.251 116 G HA3 -0.339 3.644 3.960 0.037 0.000 0.251 116 G C -1.165 173.779 174.900 0.075 0.000 1.008 116 G CA 0.274 45.404 45.100 0.051 0.000 0.724 116 G HN 0.061 8.386 8.290 0.059 0.000 0.514 117 V N -2.492 117.495 119.914 0.123 0.000 3.049 117 V HA 0.291 4.484 4.120 0.122 0.000 0.309 117 V C -1.983 174.233 176.094 0.203 0.000 1.148 117 V CA -1.173 61.227 62.300 0.166 0.000 0.990 117 V CB 3.844 35.791 31.823 0.206 0.000 1.039 117 V HN -0.658 7.590 8.190 0.141 0.027 0.430 118 T N 4.086 118.730 114.554 0.149 0.000 3.105 118 T HA 0.411 4.912 4.350 -0.002 -0.153 0.321 118 T C -1.705 173.006 174.700 0.019 0.000 1.135 118 T CA -0.236 61.890 62.100 0.043 0.000 1.053 118 T CB 2.469 71.355 68.868 0.029 0.000 1.133 118 T HN 0.094 8.420 8.240 0.143 0.000 0.463 119 Y N 7.575 127.679 120.300 -0.328 0.000 2.587 119 Y HA 0.243 4.747 4.550 -0.076 0.000 0.328 119 Y C -1.561 174.254 175.900 -0.141 0.000 0.980 119 Y CA -3.102 54.859 58.100 -0.233 0.000 1.272 119 Y CB 0.670 38.890 38.460 -0.400 0.000 1.094 119 Y HN 0.166 8.087 8.280 -0.422 0.106 0.503 120 E N 8.743 128.911 120.200 -0.053 0.000 2.373 120 E HA 0.490 4.876 4.350 -0.254 -0.189 0.263 120 E C -0.781 175.721 176.600 -0.164 0.000 1.073 120 E CA 0.245 56.552 56.400 -0.155 0.000 0.894 120 E CB 1.454 31.137 29.700 -0.028 0.000 1.008 120 E HN 0.269 8.690 8.360 0.102 0.000 0.420 121 R N -2.249 118.138 120.500 -0.188 0.000 2.846 121 R HA 0.486 4.879 4.340 0.088 0.000 0.263 121 R C -1.562 174.729 176.300 -0.016 0.000 1.080 121 R CA -1.526 54.544 56.100 -0.050 0.000 0.961 121 R CB 3.986 34.224 30.300 -0.103 0.000 1.231 121 R HN 0.379 8.539 8.270 -0.184 0.000 0.465 122 V N -4.927 115.001 119.914 0.023 0.000 2.564 122 V HA 0.412 4.539 4.120 0.012 0.000 0.259 122 V C -1.248 174.873 176.094 0.044 0.000 0.936 122 V CA -0.687 61.628 62.300 0.025 0.000 0.867 122 V CB 0.532 32.372 31.823 0.029 0.000 1.076 122 V HN -0.155 8.062 8.190 0.046 0.000 0.476 123 S N 6.427 122.154 115.700 0.046 0.000 2.503 123 S HA 0.001 4.624 4.470 0.090 -0.099 0.317 123 S C -0.013 174.691 174.600 0.173 0.000 1.162 123 S CA 0.389 58.646 58.200 0.095 0.000 1.124 123 S CB -0.786 62.463 63.200 0.082 0.000 1.207 123 S HN 0.064 8.384 8.310 0.018 0.000 0.538 124 K N 5.130 125.621 120.400 0.152 0.000 2.187 124 K HA -0.191 4.227 4.320 0.163 0.000 0.247 124 K C -0.808 175.935 176.600 0.238 0.000 1.019 124 K CA 0.825 57.209 56.287 0.162 0.000 0.893 124 K CB 0.759 33.304 32.500 0.075 0.000 1.025 124 K HN -0.153 8.159 8.250 0.102 0.000 0.500 125 R N 2.436 123.011 120.500 0.125 0.000 2.346 125 R HA 0.191 4.479 4.340 -0.364 -0.166 0.309 125 R C -1.451 174.754 176.300 -0.159 0.000 1.119 125 R CA -1.094 54.927 56.100 -0.131 0.000 1.112 125 R CB -1.881 28.319 30.300 -0.167 0.000 1.132 125 R HN 0.173 8.495 8.270 0.087 0.000 0.538 126 L N 0.473 121.607 121.223 -0.148 0.000 2.736 126 L HA 0.589 4.855 4.340 -0.125 0.000 0.273 126 L C -2.250 174.564 176.870 -0.093 0.000 0.901 126 L CA -0.474 54.304 54.840 -0.104 0.000 1.094 126 L CB 1.124 43.152 42.059 -0.052 0.000 1.628 126 L HN -0.316 7.826 8.230 -0.146 0.000 0.345 127 A N 0.000 122.784 122.820 -0.059 0.000 2.254 127 A HA 0.000 4.293 4.320 -0.044 0.000 0.244 127 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 127 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 127 A HN 0.000 8.121 8.150 -0.049 0.000 0.486