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 2dmw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAI LFAVVARGTT ILAKHAWCGG NFLEVTEQIL AKIPSENNKL DATA SEQUENCE TYSHGNYLFH YICQDRIVYL CITDDDFERS RAFNFLNEIK KRFQTTYGSR DATA SEQUENCE AQTAPPYAMN SEFSSVLAAQ LKHHSSGPSS G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 4.220 119.922 115.700 0.003 0.000 2.259 2 S HA 0.231 4.703 4.470 0.004 0.000 0.181 2 S C -0.959 173.646 174.600 0.007 0.000 1.589 2 S CA 0.210 58.413 58.200 0.004 0.000 1.234 2 S CB 1.090 64.290 63.200 -0.000 0.000 1.119 2 S HN -0.039 8.273 8.310 0.003 0.000 0.458 3 S N 2.994 118.701 115.700 0.011 0.000 2.513 3 S HA 0.188 4.670 4.470 0.020 0.000 0.299 3 S C -0.462 174.148 174.600 0.017 0.000 1.087 3 S CA 0.179 58.390 58.200 0.017 0.000 1.012 3 S CB 1.775 64.987 63.200 0.019 0.000 1.044 3 S HN -0.099 8.217 8.310 0.009 0.000 0.485 4 G N 1.964 110.777 108.800 0.022 0.000 2.730 4 G HA2 0.216 4.184 3.960 0.014 0.000 0.291 4 G HA3 0.216 4.186 3.960 0.017 0.000 0.291 4 G C -0.842 174.071 174.900 0.020 0.000 1.456 4 G CA 0.119 45.230 45.100 0.018 0.000 0.996 4 G HN 0.111 8.418 8.290 0.029 0.000 0.528 5 S N 2.420 118.128 115.700 0.014 0.000 2.667 5 S HA 0.249 4.727 4.470 0.013 0.000 0.304 5 S C -0.833 173.769 174.600 0.002 0.000 1.135 5 S CA -0.039 58.168 58.200 0.011 0.000 1.125 5 S CB 0.191 63.399 63.200 0.012 0.000 0.996 5 S HN 0.198 8.515 8.310 0.012 0.000 0.474 6 S N 3.846 119.542 115.700 -0.007 0.000 2.653 6 S HA 0.075 4.541 4.470 -0.008 0.000 0.268 6 S C -1.249 173.335 174.600 -0.028 0.000 1.153 6 S CA 0.296 58.488 58.200 -0.013 0.000 1.036 6 S CB 0.874 64.067 63.200 -0.011 0.000 1.103 6 S HN 0.265 8.570 8.310 -0.009 0.000 0.466 7 G N 5.423 114.212 108.800 -0.020 0.000 2.905 7 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.209 7 G HA3 -0.213 3.723 3.960 -0.039 0.000 0.209 7 G C -0.882 173.995 174.900 -0.039 0.000 0.658 7 G CA -0.084 45.001 45.100 -0.025 0.000 0.826 7 G HN 0.087 8.371 8.290 -0.010 0.000 0.359 8 M N 4.792 124.395 119.600 0.004 0.000 2.063 8 M HA 0.136 4.573 4.480 -0.071 0.000 0.348 8 M C -1.626 174.681 176.300 0.012 0.000 1.180 8 M CA -1.431 53.867 55.300 -0.002 0.000 1.059 8 M CB -1.801 30.833 32.600 0.058 0.000 1.544 8 M HN 0.024 8.334 8.290 0.034 0.000 0.447 9 A N 2.811 125.481 122.820 -0.250 0.000 2.609 9 A HA 0.351 4.160 4.320 -0.852 0.000 0.291 9 A C -1.555 175.619 177.584 -0.684 0.000 1.096 9 A CA -1.039 50.698 52.037 -0.499 0.000 0.684 9 A CB 2.476 21.365 19.000 -0.185 0.000 1.282 9 A HN 0.013 8.007 8.150 -0.260 0.000 0.412 10 I N 0.143 120.217 120.570 -0.828 0.000 2.919 10 I HA -0.292 3.514 4.170 -0.607 0.000 0.303 10 I C 0.056 175.913 176.117 -0.435 0.000 1.221 10 I CA 1.873 62.797 61.300 -0.626 0.000 1.444 10 I CB -0.249 37.336 38.000 -0.691 0.000 1.331 10 I HN 0.463 8.127 8.210 -0.909 0.000 0.572 11 L N 2.657 123.713 121.223 -0.277 0.000 2.641 11 L HA 0.326 4.457 4.340 -0.349 0.000 0.207 11 L C -0.345 176.616 176.870 0.151 0.000 1.049 11 L CA 0.287 55.048 54.840 -0.132 0.000 0.866 11 L CB 2.293 44.323 42.059 -0.048 0.000 1.264 11 L HN -0.265 7.811 8.230 -0.257 0.000 0.483 12 F N -0.795 119.082 119.950 -0.121 0.000 2.436 12 F HA 0.136 4.713 4.527 0.083 0.000 0.340 12 F C -2.611 173.155 175.800 -0.056 0.000 1.113 12 F CA -1.104 56.850 58.000 -0.076 0.000 1.022 12 F CB 3.025 41.841 39.000 -0.307 0.000 1.128 12 F HN -0.937 7.346 8.300 -0.029 0.000 0.466 13 A N 7.628 130.242 122.820 -0.342 0.000 2.513 13 A HA 0.592 5.175 4.320 0.083 -0.213 0.285 13 A C -2.502 175.004 177.584 -0.129 0.000 1.047 13 A CA -0.391 51.618 52.037 -0.048 0.000 0.864 13 A CB 2.473 21.599 19.000 0.209 0.000 1.373 13 A HN 0.034 7.729 8.150 -0.758 0.000 0.403 14 V N -0.811 119.074 119.914 -0.048 0.000 3.130 14 V HA 0.642 4.774 4.120 0.019 0.000 0.310 14 V C -2.718 173.358 176.094 -0.029 0.000 1.158 14 V CA -2.534 59.752 62.300 -0.025 0.000 1.029 14 V CB 3.945 35.739 31.823 -0.049 0.000 1.057 14 V HN 0.037 8.265 8.190 0.064 0.000 0.436 15 V N 0.604 120.416 119.914 -0.169 0.000 2.444 15 V HA 0.372 4.309 4.120 -0.550 -0.147 0.294 15 V C -1.684 174.143 176.094 -0.445 0.000 1.022 15 V CA -1.294 60.698 62.300 -0.514 0.000 0.850 15 V CB 1.714 32.941 31.823 -0.993 0.000 0.992 15 V HN -0.114 8.009 8.190 -0.111 0.000 0.426 16 A N 6.796 129.387 122.820 -0.381 0.000 2.455 16 A HA 0.707 4.930 4.320 -0.269 -0.065 0.300 16 A C -2.356 175.100 177.584 -0.213 0.000 1.040 16 A CA -1.030 50.855 52.037 -0.253 0.000 0.697 16 A CB 4.056 22.969 19.000 -0.144 0.000 1.265 16 A HN 0.753 8.657 8.150 -0.410 0.000 0.407 17 R N 3.080 123.485 120.500 -0.159 0.000 2.296 17 R HA 0.344 4.713 4.340 -0.091 -0.084 0.327 17 R C 0.553 176.815 176.300 -0.064 0.000 1.137 17 R CA -0.983 55.061 56.100 -0.093 0.000 1.020 17 R CB -1.012 29.254 30.300 -0.057 0.000 1.110 17 R HN -0.037 8.137 8.270 -0.161 0.000 0.499 18 G N 7.357 116.126 108.800 -0.052 0.000 4.886 18 G HA2 -0.430 3.508 3.960 -0.036 0.000 0.305 18 G HA3 -0.430 3.510 3.960 -0.032 0.000 0.305 18 G C -0.656 174.213 174.900 -0.051 0.000 1.483 18 G CA 1.430 46.505 45.100 -0.042 0.000 1.029 18 G HN 0.172 8.430 8.290 -0.053 0.000 0.746 19 T N -0.254 114.271 114.554 -0.047 0.000 3.087 19 T HA 0.132 4.457 4.350 -0.042 0.000 0.283 19 T C -0.613 174.059 174.700 -0.047 0.000 0.956 19 T CA -0.831 61.244 62.100 -0.041 0.000 0.894 19 T CB 2.090 70.940 68.868 -0.029 0.000 1.160 19 T HN -0.373 7.840 8.240 -0.045 0.000 0.532 20 T N 5.664 120.176 114.554 -0.070 0.000 2.733 20 T HA 0.204 4.501 4.350 -0.089 0.000 0.294 20 T C -1.700 172.895 174.700 -0.174 0.000 0.956 20 T CA 0.647 62.682 62.100 -0.107 0.000 0.987 20 T CB 1.035 69.843 68.868 -0.100 0.000 0.920 20 T HN -0.704 7.495 8.240 -0.069 0.000 0.470 21 I N 7.492 127.919 120.570 -0.237 0.000 2.352 21 I HA -0.188 3.853 4.170 -0.216 0.000 0.290 21 I C -0.461 175.336 176.117 -0.534 0.000 1.036 21 I CA 0.328 61.450 61.300 -0.297 0.000 1.336 21 I CB -0.290 37.616 38.000 -0.156 0.000 1.407 21 I HN 0.585 8.671 8.210 -0.206 0.000 0.497 22 L N 8.739 129.749 121.223 -0.355 0.000 2.194 22 L HA 0.021 4.136 4.340 -0.375 0.000 0.197 22 L C -0.804 175.951 176.870 -0.192 0.000 1.106 22 L CA 1.911 56.572 54.840 -0.297 0.000 0.785 22 L CB 0.763 42.726 42.059 -0.160 0.000 0.960 22 L HN -0.171 7.883 8.230 -0.294 0.000 0.465 23 A N -4.765 117.975 122.820 -0.133 0.000 2.311 23 A HA 0.458 4.840 4.320 0.102 0.000 0.306 23 A C -2.563 175.085 177.584 0.107 0.000 1.189 23 A CA -1.231 50.837 52.037 0.051 0.000 0.791 23 A CB 1.092 20.180 19.000 0.146 0.000 1.172 23 A HN -0.600 7.403 8.150 -0.244 0.000 0.481 24 K N 4.659 125.146 120.400 0.144 0.000 2.270 24 K HA 0.186 4.534 4.320 0.047 0.000 0.255 24 K C -1.593 175.077 176.600 0.116 0.000 0.936 24 K CA -0.909 55.437 56.287 0.098 0.000 0.809 24 K CB 1.827 34.399 32.500 0.121 0.000 1.131 24 K HN 0.331 8.688 8.250 0.178 0.000 0.427 25 H N 3.676 122.676 119.070 -0.116 0.000 3.287 25 H HA 0.122 4.627 4.556 -0.085 0.000 0.330 25 H C -2.169 173.019 175.328 -0.234 0.000 1.064 25 H CA 0.613 56.585 56.048 -0.126 0.000 1.544 25 H CB 2.724 32.437 29.762 -0.081 0.000 1.918 25 H HN 0.005 8.240 8.280 -0.075 0.000 0.477 26 A N 5.667 128.212 122.820 -0.459 0.000 2.435 26 A HA 0.295 4.522 4.320 -0.153 0.000 0.296 26 A C -1.451 176.039 177.584 -0.157 0.000 1.147 26 A CA -1.245 50.640 52.037 -0.253 0.000 0.775 26 A CB 2.825 21.732 19.000 -0.156 0.000 1.340 26 A HN -0.043 7.858 8.150 -0.414 0.000 0.427 27 W N -0.783 120.477 121.300 -0.066 0.000 2.150 27 W HA -0.067 4.536 4.660 -0.096 0.000 0.341 27 W C 0.498 177.022 176.519 0.010 0.000 1.276 27 W CA 0.523 57.848 57.345 -0.033 0.000 1.238 27 W CB 0.848 30.321 29.460 0.022 0.000 1.128 27 W HN -0.169 8.314 8.180 0.506 0.000 0.581 28 C N 2.723 122.136 119.300 0.187 0.000 2.520 28 C HA -0.191 4.316 4.460 0.078 0.000 0.369 28 C C 0.301 175.378 174.990 0.145 0.000 1.244 28 C CA 1.105 60.192 59.018 0.114 0.000 1.677 28 C CB -0.296 27.473 27.740 0.047 0.000 2.324 28 C HN 0.312 8.629 8.230 0.144 0.000 0.557 29 G N 5.753 114.613 108.800 0.100 0.000 3.128 29 G HA2 0.128 4.116 3.960 0.047 0.000 0.158 29 G HA3 0.128 4.127 3.960 0.065 0.000 0.158 29 G C -1.132 173.736 174.900 -0.054 0.000 1.289 29 G CA 0.407 45.533 45.100 0.043 0.000 0.829 29 G HN 0.376 8.720 8.290 0.090 0.000 0.618 30 G N -0.068 108.643 108.800 -0.149 0.000 3.195 30 G HA2 0.071 3.934 3.960 -0.162 0.000 0.217 30 G HA3 0.071 3.803 3.960 -0.380 0.000 0.217 30 G C -1.990 172.754 174.900 -0.260 0.000 1.166 30 G CA 0.112 45.060 45.100 -0.253 0.000 0.812 30 G HN -0.056 8.155 8.290 -0.131 0.000 0.617 31 N N 1.375 119.868 118.700 -0.345 0.000 2.558 31 N HA 0.262 4.935 4.740 -0.112 0.000 0.242 31 N C -0.633 174.687 175.510 -0.317 0.000 0.979 31 N CA -0.618 52.297 53.050 -0.225 0.000 0.931 31 N CB 0.024 38.430 38.487 -0.135 0.000 1.122 31 N HN 0.043 8.185 8.380 -0.396 0.000 0.508 32 F N 3.678 123.512 119.950 -0.193 0.000 2.678 32 F HA 0.079 4.403 4.527 -0.338 0.000 0.291 32 F C 1.343 176.846 175.800 -0.495 0.000 1.123 32 F CA 0.140 57.849 58.000 -0.485 0.000 1.395 32 F CB 1.029 39.415 39.000 -1.023 0.000 1.121 32 F HN 0.333 8.616 8.300 -0.028 0.000 0.592 33 L N 1.008 122.206 121.223 -0.043 0.000 2.261 33 L HA -0.373 4.046 4.340 0.132 0.000 0.216 33 L C 1.355 178.242 176.870 0.030 0.000 1.114 33 L CA 2.575 57.464 54.840 0.081 0.000 0.777 33 L CB -0.246 41.922 42.059 0.183 0.000 0.910 33 L HN -0.220 8.042 8.230 0.054 0.000 0.440 34 E N -0.365 119.832 120.200 -0.005 0.000 2.008 34 E HA -0.320 4.027 4.350 -0.004 0.000 0.191 34 E C 1.736 178.320 176.600 -0.028 0.000 0.986 34 E CA 3.486 59.878 56.400 -0.014 0.000 0.807 34 E CB -0.293 29.391 29.700 -0.027 0.000 0.766 34 E HN -0.602 7.841 8.360 -0.020 -0.095 0.450 35 V N -0.599 119.306 119.914 -0.016 0.000 2.490 35 V HA -0.413 3.643 4.120 -0.106 0.000 0.250 35 V C 1.704 177.752 176.094 -0.078 0.000 1.061 35 V CA 3.613 65.883 62.300 -0.051 0.000 1.064 35 V CB 0.237 32.090 31.823 0.050 0.000 0.670 35 V HN 0.064 8.258 8.190 0.007 0.000 0.461 36 T N 2.137 116.687 114.554 -0.007 0.000 2.701 36 T HA -0.452 3.963 4.350 0.109 0.000 0.263 36 T C 1.617 176.316 174.700 -0.002 0.000 1.040 36 T CA 6.005 68.124 62.100 0.032 0.000 1.147 36 T CB -0.281 68.600 68.868 0.022 0.000 0.865 36 T HN 0.104 8.308 8.240 -0.024 0.022 0.426 37 E N 1.174 121.376 120.200 0.004 0.000 2.085 37 E HA -0.447 3.909 4.350 0.011 0.000 0.194 37 E C 2.428 178.997 176.600 -0.053 0.000 0.994 37 E CA 3.495 59.893 56.400 -0.004 0.000 0.801 37 E CB -0.274 29.435 29.700 0.016 0.000 0.743 37 E HN -0.586 7.783 8.360 0.014 0.000 0.453 38 Q N -1.943 117.805 119.800 -0.086 0.000 2.061 38 Q HA -0.282 4.002 4.340 -0.094 0.000 0.204 38 Q C 2.614 178.506 176.000 -0.181 0.000 0.984 38 Q CA 2.688 58.415 55.803 -0.127 0.000 0.846 38 Q CB -0.249 28.396 28.738 -0.155 0.000 0.902 38 Q HN -0.521 7.703 8.270 -0.078 0.000 0.421 39 I N -1.738 118.685 120.570 -0.245 0.000 2.226 39 I HA -0.365 3.576 4.170 -0.380 0.000 0.245 39 I C 2.078 178.076 176.117 -0.199 0.000 1.100 39 I CA 2.206 63.319 61.300 -0.311 0.000 1.374 39 I CB -0.420 37.342 38.000 -0.396 0.000 1.057 39 I HN -0.521 7.550 8.210 -0.231 0.000 0.413 40 L N -0.331 120.815 121.223 -0.129 0.000 2.012 40 L HA -0.414 3.848 4.340 -0.131 0.000 0.210 40 L C 2.401 179.211 176.870 -0.100 0.000 1.073 40 L CA 3.142 57.920 54.840 -0.104 0.000 0.748 40 L CB -0.544 41.483 42.059 -0.054 0.000 0.891 40 L HN 0.168 8.337 8.230 -0.103 0.000 0.431 41 A N -5.259 117.511 122.820 -0.084 0.000 2.234 41 A HA -0.218 4.070 4.320 -0.054 0.000 0.216 41 A C 0.483 178.025 177.584 -0.070 0.000 1.167 41 A CA 1.966 53.963 52.037 -0.066 0.000 0.698 41 A CB -0.253 18.714 19.000 -0.055 0.000 0.779 41 A HN -0.438 7.662 8.150 -0.083 0.000 0.475 42 K N -3.033 117.310 120.400 -0.095 0.000 2.313 42 K HA 0.003 4.292 4.320 -0.051 0.000 0.197 42 K C 0.259 176.807 176.600 -0.086 0.000 1.061 42 K CA 0.295 56.536 56.287 -0.076 0.000 0.980 42 K CB 1.291 33.744 32.500 -0.078 0.000 0.888 42 K HN -0.388 7.561 8.250 -0.121 0.228 0.502 43 I N 2.367 122.844 120.570 -0.156 0.000 2.533 43 I HA 0.035 4.071 4.170 -0.224 0.000 0.284 43 I C -1.833 174.209 176.117 -0.125 0.000 1.109 43 I CA -1.695 59.463 61.300 -0.237 0.000 1.412 43 I CB -0.604 37.105 38.000 -0.485 0.000 1.396 43 I HN -0.522 7.483 8.210 -0.169 0.104 0.543 44 P HA 0.162 4.577 4.420 -0.009 0.000 0.275 44 P C -0.894 176.417 177.300 0.018 0.000 1.270 44 P CA -0.645 62.453 63.100 -0.003 0.000 0.791 44 P CB 0.764 32.484 31.700 0.034 0.000 1.089 45 S N -4.918 110.802 115.700 0.033 0.000 2.540 45 S HA 0.020 4.520 4.470 0.051 0.000 0.218 45 S C 0.236 174.878 174.600 0.069 0.000 0.977 45 S CA 0.599 58.827 58.200 0.047 0.000 0.918 45 S CB 0.364 63.581 63.200 0.029 0.000 0.806 45 S HN 0.016 8.343 8.310 0.028 0.000 0.496 46 E N 3.730 123.974 120.200 0.073 0.000 2.360 46 E HA -0.064 4.324 4.350 0.063 0.000 0.269 46 E C -0.557 176.105 176.600 0.104 0.000 1.022 46 E CA -0.043 56.402 56.400 0.076 0.000 0.887 46 E CB 0.241 29.980 29.700 0.065 0.000 0.990 46 E HN -0.199 8.147 8.360 0.066 0.053 0.426 47 N N 2.071 120.823 118.700 0.088 0.000 2.396 47 N HA -0.363 4.446 4.740 0.115 0.000 0.287 47 N C -0.494 175.070 175.510 0.091 0.000 1.316 47 N CA 0.902 54.007 53.050 0.092 0.000 0.972 47 N CB -0.516 38.009 38.487 0.063 0.000 1.341 47 N HN 0.224 8.646 8.380 0.070 0.000 0.487 48 N N 2.375 121.153 118.700 0.130 0.000 2.710 48 N HA 0.021 4.794 4.740 0.056 0.000 0.257 48 N C -2.263 173.309 175.510 0.104 0.000 1.140 48 N CA -0.019 53.097 53.050 0.110 0.000 0.953 48 N CB 3.019 41.584 38.487 0.130 0.000 1.664 48 N HN -0.323 8.163 8.380 0.176 0.000 0.497 49 K N 1.969 122.337 120.400 -0.054 0.000 2.295 49 K HA 0.713 4.670 4.320 -0.774 -0.101 0.239 49 K C -1.824 174.621 176.600 -0.258 0.000 0.991 49 K CA -1.627 54.458 56.287 -0.337 0.000 0.845 49 K CB 3.093 35.470 32.500 -0.206 0.000 1.197 49 K HN 0.170 8.400 8.250 -0.033 0.000 0.441 50 L N -0.688 120.281 121.223 -0.424 0.000 2.643 50 L HA 0.270 4.633 4.340 0.039 0.000 0.256 50 L C -2.393 174.555 176.870 0.131 0.000 0.931 50 L CA 0.375 55.211 54.840 -0.007 0.000 0.895 50 L CB 3.211 45.382 42.059 0.187 0.000 1.430 50 L HN 0.140 7.809 8.230 -0.935 0.000 0.419 51 T N 5.408 120.080 114.554 0.198 0.000 2.729 51 T HA 0.159 4.655 4.350 0.244 0.000 0.296 51 T C -1.319 173.505 174.700 0.207 0.000 0.928 51 T CA 0.808 63.045 62.100 0.228 0.000 1.045 51 T CB 0.060 69.067 68.868 0.233 0.000 0.902 51 T HN 0.031 8.367 8.240 0.161 0.000 0.500 52 Y N 8.986 129.385 120.300 0.164 0.000 2.369 52 Y HA 0.152 4.771 4.550 0.114 0.000 0.337 52 Y C -1.499 174.472 175.900 0.119 0.000 0.961 52 Y CA -2.260 55.917 58.100 0.130 0.000 1.186 52 Y CB 1.726 40.250 38.460 0.108 0.000 1.139 52 Y HN -0.181 8.323 8.280 0.373 0.000 0.494 53 S N 9.241 125.173 115.700 0.387 0.000 2.642 53 S HA 0.312 5.195 4.470 0.304 -0.230 0.309 53 S C -0.728 174.078 174.600 0.343 0.000 1.125 53 S CA -0.693 57.691 58.200 0.305 0.000 1.055 53 S CB -0.160 63.144 63.200 0.172 0.000 1.157 53 S HN 0.406 8.851 8.310 0.224 0.000 0.513 54 H N 4.694 123.849 119.070 0.142 0.000 2.622 54 H HA 0.094 4.670 4.556 0.032 0.000 0.363 54 H C 0.369 175.747 175.328 0.083 0.000 1.151 54 H CA 0.341 56.358 56.048 -0.052 0.000 1.184 54 H CB 3.144 32.565 29.762 -0.569 0.000 1.643 54 H HN -0.573 7.921 8.280 0.357 0.000 0.531 55 G N 6.757 115.398 108.800 -0.264 0.000 2.356 55 G HA2 -0.382 3.498 3.960 -0.133 0.000 0.296 55 G HA3 -0.382 3.596 3.960 0.029 0.000 0.296 55 G C -0.361 174.660 174.900 0.201 0.000 1.022 55 G CA 0.583 45.659 45.100 -0.040 0.000 0.961 55 G HN 0.542 8.380 8.290 -0.753 0.000 0.510 56 N N -5.042 113.763 118.700 0.175 0.000 2.693 56 N HA -0.455 4.376 4.740 0.150 0.000 0.249 56 N C -1.320 174.430 175.510 0.400 0.000 1.119 56 N CA 1.735 54.929 53.050 0.240 0.000 0.717 56 N CB -0.470 38.146 38.487 0.214 0.000 1.071 56 N HN 0.481 8.894 8.380 0.063 0.005 0.555 57 Y N -4.948 115.445 120.300 0.155 0.000 2.698 57 Y HA 0.153 4.768 4.550 0.108 0.000 0.332 57 Y C -1.571 174.458 175.900 0.216 0.000 1.119 57 Y CA -0.621 57.582 58.100 0.172 0.000 1.109 57 Y CB 4.058 42.636 38.460 0.196 0.000 1.308 57 Y HN -0.439 7.944 8.280 0.447 0.165 0.499 58 L N -2.110 119.246 121.223 0.223 0.000 2.319 58 L HA 0.322 4.889 4.340 0.166 -0.127 0.281 58 L C -1.315 175.449 176.870 -0.177 0.000 1.005 58 L CA -0.832 54.022 54.840 0.023 0.000 0.828 58 L CB 1.404 43.379 42.059 -0.140 0.000 1.227 58 L HN 0.170 8.475 8.230 0.123 0.000 0.415 59 F N 3.771 123.581 119.950 -0.234 0.000 2.309 59 F HA 0.368 4.978 4.527 -0.139 -0.166 0.366 59 F C -0.201 175.524 175.800 -0.125 0.000 1.104 59 F CA -2.361 55.555 58.000 -0.141 0.000 1.179 59 F CB -0.325 38.670 39.000 -0.008 0.000 1.437 59 F HN 0.857 9.301 8.300 0.425 0.111 0.528 60 H N 5.371 124.522 119.070 0.136 0.000 2.782 60 H HA 0.207 4.810 4.556 0.079 0.000 0.285 60 H C -0.955 174.492 175.328 0.198 0.000 1.093 60 H CA -0.556 55.510 56.048 0.029 0.000 1.410 60 H CB -0.213 29.319 29.762 -0.384 0.000 1.439 60 H HN -0.190 7.927 8.280 -0.273 0.000 0.469 61 Y N 1.532 122.017 120.300 0.309 0.000 2.376 61 Y HA 0.698 5.697 4.550 0.281 -0.279 0.340 61 Y C -2.644 173.444 175.900 0.314 0.000 0.965 61 Y CA -2.878 55.395 58.100 0.288 0.000 1.078 61 Y CB 1.989 40.591 38.460 0.237 0.000 1.193 61 Y HN -0.192 8.218 8.280 0.217 0.000 0.452 62 I N 3.319 124.103 120.570 0.356 0.000 2.411 62 I HA 0.272 4.489 4.170 0.079 0.000 0.284 62 I C -0.573 175.763 176.117 0.364 0.000 1.012 62 I CA -1.712 59.734 61.300 0.243 0.000 1.119 62 I CB 2.041 40.149 38.000 0.179 0.000 1.261 62 I HN -0.212 8.274 8.210 0.461 0.000 0.448 63 C N 9.594 129.091 119.300 0.328 0.000 2.514 63 C HA 0.241 5.114 4.460 0.332 -0.213 0.392 63 C C -0.642 174.478 174.990 0.217 0.000 1.294 63 C CA -0.062 59.137 59.018 0.302 0.000 1.957 63 C CB -0.173 27.739 27.740 0.288 0.000 2.541 63 C HN 0.433 8.822 8.230 0.264 0.000 0.569 64 Q N 7.235 127.176 119.800 0.235 0.000 2.364 64 Q HA 0.019 4.437 4.340 0.130 0.000 0.257 64 Q C -1.372 174.740 176.000 0.186 0.000 0.956 64 Q CA 0.486 56.398 55.803 0.181 0.000 0.924 64 Q CB 3.051 31.880 28.738 0.153 0.000 1.413 64 Q HN 0.464 8.791 8.270 0.273 0.106 0.418 65 D N 6.154 126.629 120.400 0.125 0.000 2.772 65 D HA -0.348 4.340 4.640 0.079 0.000 0.233 65 D C -0.784 175.578 176.300 0.102 0.000 1.143 65 D CA 1.703 55.767 54.000 0.107 0.000 0.700 65 D CB -0.093 40.779 40.800 0.120 0.000 1.076 65 D HN 0.892 9.323 8.370 0.102 0.000 0.430 66 R N -10.124 110.432 120.500 0.093 0.000 3.776 66 R HA -0.355 4.024 4.340 0.064 0.000 0.312 66 R C -1.731 174.602 176.300 0.056 0.000 1.181 66 R CA 0.849 56.989 56.100 0.067 0.000 0.836 66 R CB -2.220 28.107 30.300 0.045 0.000 1.324 66 R HN 0.356 8.671 8.270 0.098 0.013 0.501 67 I N -1.877 118.748 120.570 0.092 0.000 2.498 67 I HA 0.212 4.334 4.170 -0.079 0.000 0.290 67 I C -1.584 174.553 176.117 0.033 0.000 1.032 67 I CA -2.412 58.889 61.300 0.001 0.000 1.073 67 I CB 2.158 40.168 38.000 0.015 0.000 1.251 67 I HN -0.356 7.791 8.210 0.146 0.151 0.426 68 V N 6.521 126.371 119.914 -0.107 0.000 2.370 68 V HA 0.203 4.632 4.120 0.270 -0.147 0.283 68 V C -1.330 174.707 176.094 -0.096 0.000 1.023 68 V CA -1.111 61.220 62.300 0.052 0.000 0.857 68 V CB 1.351 33.207 31.823 0.055 0.000 0.985 68 V HN 0.764 8.728 8.190 -0.192 0.110 0.443 69 Y N 6.295 126.677 120.300 0.137 0.000 2.593 69 Y HA 0.303 5.039 4.550 0.063 -0.149 0.331 69 Y C -0.667 175.348 175.900 0.192 0.000 0.986 69 Y CA -1.627 56.541 58.100 0.114 0.000 1.262 69 Y CB -0.240 38.267 38.460 0.079 0.000 1.098 69 Y HN -0.217 8.417 8.280 0.590 0.000 0.506 70 L N 3.739 125.126 121.223 0.274 0.000 2.343 70 L HA 0.707 5.435 4.340 0.334 -0.188 0.275 70 L C -1.651 175.359 176.870 0.233 0.000 1.056 70 L CA -1.539 53.468 54.840 0.280 0.000 0.804 70 L CB 3.376 45.590 42.059 0.258 0.000 1.203 70 L HN -0.022 8.316 8.230 0.180 0.000 0.440 71 C N 2.522 121.909 119.300 0.146 0.000 2.752 71 C HA 0.577 5.280 4.460 0.121 -0.171 0.360 71 C C -1.754 173.115 174.990 -0.203 0.000 1.081 71 C CA -2.250 56.805 59.018 0.062 0.000 1.272 71 C CB 2.388 30.217 27.740 0.149 0.000 1.754 71 C HN -0.089 8.222 8.230 0.134 0.000 0.483 72 I N 6.547 126.890 120.570 -0.379 0.000 2.371 72 I HA 0.149 3.741 4.170 -0.964 0.000 0.290 72 I C -0.753 175.174 176.117 -0.318 0.000 1.028 72 I CA 0.188 61.077 61.300 -0.685 0.000 1.345 72 I CB 0.749 38.056 38.000 -1.154 0.000 1.407 72 I HN 0.246 8.248 8.210 -0.174 0.104 0.501 73 T N 3.210 117.655 114.554 -0.181 0.000 2.883 73 T HA 0.362 4.538 4.350 -0.291 0.000 0.296 73 T C -1.745 172.791 174.700 -0.272 0.000 1.117 73 T CA -2.095 59.881 62.100 -0.208 0.000 1.006 73 T CB 2.485 71.234 68.868 -0.198 0.000 1.191 73 T HN -0.120 8.002 8.240 -0.196 0.000 0.508 74 D N 0.753 120.913 120.400 -0.400 0.000 2.382 74 D HA -0.091 3.758 4.640 -1.318 0.000 0.240 74 D C 0.909 177.061 176.300 -0.247 0.000 1.146 74 D CA 0.595 54.248 54.000 -0.579 0.000 0.897 74 D CB 1.830 42.439 40.800 -0.318 0.000 1.197 74 D HN 0.195 8.344 8.370 -0.368 0.000 0.432 75 D N 2.986 123.222 120.400 -0.274 0.000 2.104 75 D HA -0.301 4.328 4.640 -0.018 0.000 0.194 75 D C 0.253 176.560 176.300 0.011 0.000 0.994 75 D CA 3.172 57.130 54.000 -0.070 0.000 0.830 75 D CB 0.121 40.889 40.800 -0.054 0.000 0.959 75 D HN 0.377 8.476 8.370 -0.450 0.000 0.452 76 D N -1.532 118.866 120.400 -0.004 0.000 2.133 76 D HA -0.253 4.395 4.640 0.014 0.000 0.195 76 D C -0.310 176.029 176.300 0.064 0.000 0.997 76 D CA 1.849 55.864 54.000 0.024 0.000 0.840 76 D CB 0.220 41.028 40.800 0.013 0.000 0.947 76 D HN -0.356 8.107 8.370 -0.051 -0.123 0.452 77 F N -0.559 119.354 119.950 -0.062 0.000 2.604 77 F HA -0.271 4.231 4.527 -0.042 0.000 0.390 77 F C -0.365 175.425 175.800 -0.017 0.000 1.053 77 F CA 0.892 58.866 58.000 -0.044 0.000 1.256 77 F CB 0.639 39.605 39.000 -0.056 0.000 0.996 77 F HN -0.320 8.091 8.300 0.193 0.005 0.564 78 E N 5.213 125.135 120.200 -0.463 0.000 2.408 78 E HA -0.115 4.164 4.350 -0.117 0.000 0.259 78 E C 0.983 177.465 176.600 -0.197 0.000 1.110 78 E CA 0.142 56.376 56.400 -0.275 0.000 0.929 78 E CB 1.105 30.621 29.700 -0.306 0.000 0.971 78 E HN 0.192 8.065 8.360 -0.812 0.000 0.438 79 R N 4.001 124.471 120.500 -0.049 0.000 2.057 79 R HA -0.267 3.925 4.340 -0.246 0.000 0.229 79 R C 1.515 177.839 176.300 0.040 0.000 1.136 79 R CA 4.374 60.458 56.100 -0.027 0.000 0.952 79 R CB -0.048 30.391 30.300 0.231 0.000 0.848 79 R HN 0.500 8.766 8.270 -0.007 0.000 0.430 80 S N 0.471 116.233 115.700 0.102 0.000 2.381 80 S HA -0.346 4.253 4.470 0.216 0.000 0.230 80 S C 2.018 176.673 174.600 0.092 0.000 1.052 80 S CA 3.767 62.038 58.200 0.119 0.000 1.068 80 S CB -0.771 62.450 63.200 0.035 0.000 0.918 80 S HN 0.310 8.660 8.310 0.066 0.000 0.448 81 R N -0.249 120.240 120.500 -0.018 0.000 2.082 81 R HA -0.360 4.076 4.340 0.160 0.000 0.234 81 R C 1.907 178.346 176.300 0.233 0.000 1.136 81 R CA 3.262 59.411 56.100 0.082 0.000 0.935 81 R CB -0.408 29.756 30.300 -0.227 0.000 0.842 81 R HN 0.068 8.263 8.270 -0.125 -0.000 0.430 82 A N -0.792 122.107 122.820 0.132 0.000 1.859 82 A HA -0.275 4.120 4.320 0.126 0.000 0.217 82 A C 2.310 179.843 177.584 -0.084 0.000 1.198 82 A CA 2.939 54.941 52.037 -0.058 0.000 0.629 82 A CB -0.747 17.830 19.000 -0.704 0.000 0.830 82 A HN -0.754 7.410 8.150 0.024 0.000 0.446 83 F N -2.883 117.024 119.950 -0.073 0.000 2.154 83 F HA -0.427 4.094 4.527 -0.010 0.000 0.301 83 F C 2.400 178.206 175.800 0.010 0.000 1.087 83 F CA 3.982 61.967 58.000 -0.026 0.000 1.274 83 F CB -0.761 38.213 39.000 -0.042 0.000 1.009 83 F HN 0.074 8.179 8.300 -0.326 0.000 0.485 84 N N -0.256 118.581 118.700 0.228 0.000 2.006 84 N HA -0.404 4.410 4.740 0.123 0.000 0.196 84 N C 1.771 177.364 175.510 0.138 0.000 1.057 84 N CA 3.286 56.440 53.050 0.172 0.000 0.853 84 N CB -0.161 38.449 38.487 0.206 0.000 1.051 84 N HN 0.104 8.425 8.380 0.229 0.196 0.423 85 F N 1.386 121.345 119.950 0.015 0.000 2.063 85 F HA -0.500 4.001 4.527 -0.043 0.000 0.298 85 F C 1.682 177.440 175.800 -0.070 0.000 1.109 85 F CA 3.537 61.464 58.000 -0.122 0.000 1.212 85 F CB -0.133 38.554 39.000 -0.522 0.000 0.973 85 F HN -0.311 8.188 8.300 0.333 0.000 0.480 86 L N -2.036 119.083 121.223 -0.173 0.000 2.013 86 L HA -0.655 3.389 4.340 -0.494 0.000 0.212 86 L C 2.221 178.899 176.870 -0.320 0.000 1.073 86 L CA 3.296 57.978 54.840 -0.263 0.000 0.753 86 L CB -0.823 41.265 42.059 0.048 0.000 0.890 86 L HN -0.124 8.220 8.230 0.191 0.000 0.432 87 N N -1.879 116.721 118.700 -0.166 0.000 2.104 87 N HA -0.352 4.265 4.740 -0.205 0.000 0.190 87 N C 2.260 177.655 175.510 -0.192 0.000 1.024 87 N CA 3.264 56.218 53.050 -0.161 0.000 0.853 87 N CB -0.487 37.964 38.487 -0.060 0.000 1.008 87 N HN -0.161 8.113 8.380 -0.053 0.074 0.424 88 E N -0.441 119.645 120.200 -0.191 0.000 2.013 88 E HA -0.356 3.931 4.350 -0.104 0.000 0.202 88 E C 2.502 178.987 176.600 -0.191 0.000 1.018 88 E CA 3.305 59.606 56.400 -0.165 0.000 0.834 88 E CB -0.095 29.523 29.700 -0.137 0.000 0.770 88 E HN -0.300 7.876 8.360 -0.175 0.078 0.459 89 I N -3.834 116.540 120.570 -0.328 0.000 2.208 89 I HA -0.475 3.650 4.170 -0.074 0.000 0.245 89 I C 1.613 177.726 176.117 -0.007 0.000 1.097 89 I CA 3.408 64.602 61.300 -0.178 0.000 1.363 89 I CB -0.612 37.186 38.000 -0.337 0.000 1.051 89 I HN -0.379 7.500 8.210 -0.551 0.000 0.413 90 K N 1.005 121.247 120.400 -0.263 0.000 2.020 90 K HA -0.463 3.463 4.320 -0.657 0.000 0.212 90 K C 2.262 178.781 176.600 -0.135 0.000 1.050 90 K CA 3.897 59.858 56.287 -0.543 0.000 0.929 90 K CB -0.327 31.598 32.500 -0.958 0.000 0.714 90 K HN 0.331 8.238 8.250 -0.382 0.114 0.443 91 K N -2.768 117.565 120.400 -0.112 0.000 2.148 91 K HA -0.267 4.039 4.320 -0.024 0.000 0.204 91 K C 2.776 179.384 176.600 0.015 0.000 1.050 91 K CA 3.132 59.397 56.287 -0.037 0.000 0.942 91 K CB -0.175 32.291 32.500 -0.057 0.000 0.724 91 K HN -0.146 8.006 8.250 -0.163 0.000 0.446 92 R N -1.344 119.181 120.500 0.041 0.000 2.115 92 R HA -0.258 4.074 4.340 -0.013 0.000 0.230 92 R C 2.334 178.697 176.300 0.106 0.000 1.111 92 R CA 3.449 59.580 56.100 0.053 0.000 0.976 92 R CB -0.209 30.131 30.300 0.067 0.000 0.870 92 R HN -0.453 7.712 8.270 0.018 0.116 0.445 93 F N 1.640 121.661 119.950 0.119 0.000 2.098 93 F HA -0.317 4.256 4.527 0.076 0.000 0.294 93 F C 1.188 177.003 175.800 0.026 0.000 1.107 93 F CA 3.521 61.580 58.000 0.100 0.000 1.234 93 F CB 0.470 39.556 39.000 0.145 0.000 1.002 93 F HN 0.283 8.714 8.300 0.405 0.112 0.472 94 Q N -3.367 116.550 119.800 0.196 0.000 2.291 94 Q HA -0.287 4.062 4.340 0.015 0.000 0.205 94 Q C 2.455 178.424 176.000 -0.051 0.000 0.970 94 Q CA 2.754 58.600 55.803 0.071 0.000 0.876 94 Q CB -0.504 28.329 28.738 0.158 0.000 0.935 94 Q HN -0.030 8.448 8.270 0.346 0.000 0.455 95 T N 1.885 116.400 114.554 -0.065 0.000 2.937 95 T HA -0.079 4.230 4.350 -0.067 0.000 0.260 95 T C 1.373 175.976 174.700 -0.162 0.000 1.051 95 T CA 2.975 65.020 62.100 -0.091 0.000 1.141 95 T CB -0.004 68.822 68.868 -0.071 0.000 0.879 95 T HN -0.001 8.091 8.240 -0.027 0.132 0.459 96 T N 2.293 116.679 114.554 -0.279 0.000 3.031 96 T HA 0.116 4.297 4.350 -0.282 0.000 0.236 96 T C 0.547 174.986 174.700 -0.435 0.000 1.005 96 T CA 1.766 63.610 62.100 -0.427 0.000 1.230 96 T CB 1.153 69.586 68.868 -0.726 0.000 0.913 96 T HN -0.301 7.774 8.240 -0.274 0.000 0.419 97 Y N -0.496 119.554 120.300 -0.416 0.000 2.676 97 Y HA 0.154 4.460 4.550 -0.406 0.000 0.331 97 Y C 0.831 176.216 175.900 -0.857 0.000 1.128 97 Y CA -2.027 55.672 58.100 -0.668 0.000 1.360 97 Y CB -1.384 36.517 38.460 -0.932 0.000 1.176 97 Y HN -0.442 7.337 8.280 -0.834 0.000 0.518 98 G N 0.705 109.274 108.800 -0.386 0.000 2.454 98 G HA2 -0.286 3.529 3.960 -0.243 0.000 0.214 98 G HA3 -0.286 3.771 3.960 -0.128 -0.174 0.214 98 G C 0.947 175.772 174.900 -0.125 0.000 1.217 98 G CA 1.182 46.147 45.100 -0.225 0.000 0.799 98 G HN -0.148 7.856 8.290 -0.299 0.107 0.538 99 S N 1.751 117.398 115.700 -0.089 0.000 2.368 99 S HA -0.358 4.093 4.470 -0.031 0.000 0.226 99 S C 2.495 177.066 174.600 -0.050 0.000 1.044 99 S CA 3.898 62.068 58.200 -0.050 0.000 1.062 99 S CB -0.601 62.576 63.200 -0.039 0.000 0.931 99 S HN 0.123 8.376 8.310 -0.095 0.000 0.440 100 R N 0.108 120.567 120.500 -0.068 0.000 2.105 100 R HA -0.208 4.108 4.340 -0.040 0.000 0.239 100 R C 1.868 178.135 176.300 -0.054 0.000 1.135 100 R CA 2.805 58.868 56.100 -0.060 0.000 0.967 100 R CB -0.285 29.972 30.300 -0.071 0.000 0.861 100 R HN 0.299 8.522 8.270 -0.078 0.000 0.442 101 A N -4.818 117.957 122.820 -0.075 0.000 2.186 101 A HA -0.192 4.172 4.320 0.074 0.000 0.219 101 A C 0.097 177.702 177.584 0.035 0.000 1.159 101 A CA 2.193 54.252 52.037 0.037 0.000 0.680 101 A CB -0.436 18.671 19.000 0.178 0.000 0.787 101 A HN -0.573 7.371 8.150 -0.154 0.114 0.467 102 Q N -5.615 114.189 119.800 0.007 0.000 2.396 102 Q HA -0.001 4.347 4.340 0.014 0.000 0.220 102 Q C 1.243 177.241 176.000 -0.003 0.000 0.900 102 Q CA 1.007 56.814 55.803 0.008 0.000 0.925 102 Q CB 0.964 29.707 28.738 0.009 0.000 1.065 102 Q HN -0.206 7.850 8.270 -0.012 0.207 0.535 103 T N -3.845 110.702 114.554 -0.010 0.000 3.286 103 T HA -0.049 4.296 4.350 -0.008 0.000 0.237 103 T C -0.389 174.302 174.700 -0.015 0.000 0.969 103 T CA -0.440 61.654 62.100 -0.011 0.000 1.298 103 T CB 1.059 69.921 68.868 -0.011 0.000 1.053 103 T HN -0.762 7.349 8.240 -0.015 0.119 0.402 104 A N 4.166 126.973 122.820 -0.021 0.000 2.624 104 A HA -0.151 4.157 4.320 -0.020 0.000 0.231 104 A C -1.368 176.202 177.584 -0.023 0.000 1.034 104 A CA -0.292 51.730 52.037 -0.025 0.000 0.754 104 A CB -0.606 18.369 19.000 -0.041 0.000 0.953 104 A HN -0.052 8.025 8.150 -0.025 0.058 0.509 105 P HA 0.261 4.672 4.420 -0.014 0.000 0.273 105 P C -2.065 175.217 177.300 -0.030 0.000 1.250 105 P CA -1.743 61.350 63.100 -0.012 0.000 0.793 105 P CB -0.716 30.989 31.700 0.009 0.000 1.011 106 P HA -0.074 4.207 4.420 -0.232 0.000 0.271 106 P C -1.277 175.995 177.300 -0.046 0.000 1.218 106 P CA 0.077 63.078 63.100 -0.164 0.000 0.780 106 P CB 0.252 31.830 31.700 -0.204 0.000 0.901 107 Y N -5.897 114.401 120.300 -0.004 0.000 3.825 107 Y HA -0.433 4.291 4.550 0.005 -0.171 0.221 107 Y C -0.174 175.720 175.900 -0.010 0.000 1.195 107 Y CA 1.064 59.163 58.100 -0.001 0.000 1.699 107 Y CB -3.188 35.274 38.460 0.004 0.000 1.531 107 Y HN -0.241 7.751 8.280 -0.481 0.000 0.640 108 A N -0.663 122.192 122.820 0.057 0.000 1.909 108 A HA -0.107 4.237 4.320 0.040 0.000 0.209 108 A C -0.170 177.398 177.584 -0.026 0.000 1.247 108 A CA 1.691 53.738 52.037 0.017 0.000 0.660 108 A CB 1.006 19.997 19.000 -0.015 0.000 0.910 108 A HN -0.143 7.986 8.150 -0.001 0.021 0.465 109 M N -3.647 115.907 119.600 -0.076 0.000 2.989 109 M HA 0.254 4.634 4.480 -0.167 0.000 0.307 109 M C -0.359 175.906 176.300 -0.057 0.000 1.224 109 M CA -0.363 54.834 55.300 -0.172 0.000 0.984 109 M CB -0.857 31.490 32.600 -0.422 0.000 1.264 109 M HN 0.114 8.364 8.290 -0.066 0.000 0.525 110 N N 1.072 119.797 118.700 0.042 0.000 2.333 110 N HA -0.172 4.670 4.740 0.169 0.000 0.178 110 N C 1.352 176.941 175.510 0.132 0.000 1.018 110 N CA 2.131 55.259 53.050 0.129 0.000 0.882 110 N CB -0.803 37.788 38.487 0.172 0.000 0.984 110 N HN 0.056 8.379 8.380 0.042 0.082 0.434 111 S N 1.849 117.595 115.700 0.076 0.000 2.336 111 S HA -0.368 4.148 4.470 0.077 0.000 0.214 111 S C 1.679 176.321 174.600 0.071 0.000 1.032 111 S CA 4.183 62.422 58.200 0.065 0.000 1.001 111 S CB -0.087 63.135 63.200 0.037 0.000 0.953 111 S HN -0.066 8.274 8.310 0.050 0.000 0.430 112 E N 1.655 121.883 120.200 0.047 0.000 2.065 112 E HA -0.343 4.061 4.350 0.089 0.000 0.201 112 E C 2.399 179.115 176.600 0.194 0.000 1.016 112 E CA 3.239 59.693 56.400 0.090 0.000 0.818 112 E CB -0.442 29.273 29.700 0.025 0.000 0.749 112 E HN 0.201 8.562 8.360 0.003 0.000 0.453 113 F N -0.719 119.254 119.950 0.038 0.000 2.102 113 F HA -0.359 4.328 4.527 0.267 0.000 0.298 113 F C 1.672 177.487 175.800 0.025 0.000 1.105 113 F CA 2.985 61.069 58.000 0.141 0.000 1.239 113 F CB 0.145 39.256 39.000 0.186 0.000 0.991 113 F HN -0.856 7.573 8.300 0.215 0.000 0.474 114 S N 0.289 116.057 115.700 0.114 0.000 2.381 114 S HA -0.503 3.963 4.470 -0.007 0.000 0.230 114 S C 2.499 176.909 174.600 -0.317 0.000 1.052 114 S CA 3.911 62.105 58.200 -0.011 0.000 1.068 114 S CB -0.498 62.802 63.200 0.166 0.000 0.918 114 S HN 0.236 8.563 8.310 0.225 0.118 0.448 115 S N 1.857 117.474 115.700 -0.139 0.000 2.355 115 S HA -0.239 4.135 4.470 -0.160 0.000 0.222 115 S C 2.190 176.661 174.600 -0.215 0.000 1.031 115 S CA 2.933 61.044 58.200 -0.149 0.000 0.993 115 S CB -0.097 63.081 63.200 -0.036 0.000 0.859 115 S HN -0.464 7.826 8.310 -0.028 0.003 0.453 116 V N 3.463 123.270 119.914 -0.178 0.000 2.252 116 V HA -0.455 3.607 4.120 -0.096 0.000 0.249 116 V C 1.917 177.829 176.094 -0.303 0.000 1.056 116 V CA 3.298 65.486 62.300 -0.188 0.000 1.022 116 V CB -0.916 30.821 31.823 -0.142 0.000 0.641 116 V HN -0.501 7.568 8.190 -0.101 0.061 0.445 117 L N -1.471 119.431 121.223 -0.535 0.000 1.989 117 L HA -0.518 3.649 4.340 -0.289 0.000 0.211 117 L C 1.854 178.535 176.870 -0.316 0.000 1.071 117 L CA 3.463 58.037 54.840 -0.443 0.000 0.749 117 L CB -0.964 40.782 42.059 -0.522 0.000 0.890 117 L HN 0.408 8.239 8.230 -0.664 0.000 0.431 118 A N -1.085 121.323 122.820 -0.687 0.000 1.915 118 A HA -0.436 3.871 4.320 -0.023 0.000 0.220 118 A C 1.958 179.506 177.584 -0.060 0.000 1.198 118 A CA 3.039 54.885 52.037 -0.319 0.000 0.647 118 A CB -0.995 17.827 19.000 -0.297 0.000 0.825 118 A HN -0.301 7.180 8.150 -1.116 0.000 0.456 119 A N -2.792 119.989 122.820 -0.065 0.000 1.877 119 A HA -0.340 4.016 4.320 0.060 0.000 0.216 119 A C 2.476 180.147 177.584 0.146 0.000 1.186 119 A CA 2.982 55.046 52.037 0.046 0.000 0.620 119 A CB -0.875 18.143 19.000 0.031 0.000 0.822 119 A HN -0.298 7.758 8.150 -0.148 0.005 0.443 120 Q N -1.329 118.548 119.800 0.128 0.000 2.084 120 Q HA -0.311 4.163 4.340 0.224 0.000 0.202 120 Q C 2.843 179.032 176.000 0.315 0.000 0.978 120 Q CA 2.779 58.730 55.803 0.245 0.000 0.844 120 Q CB -0.377 28.527 28.738 0.276 0.000 0.898 120 Q HN -0.451 7.766 8.270 0.037 0.075 0.426 121 L N 0.701 122.068 121.223 0.240 0.000 1.988 121 L HA -0.441 3.866 4.340 -0.056 0.000 0.207 121 L C 2.063 179.115 176.870 0.303 0.000 1.071 121 L CA 3.830 58.780 54.840 0.184 0.000 0.744 121 L CB -0.270 41.983 42.059 0.323 0.000 0.893 121 L HN 0.680 9.029 8.230 0.199 0.000 0.433 122 K N -1.667 118.948 120.400 0.357 0.000 2.074 122 K HA -0.454 4.158 4.320 0.487 0.000 0.209 122 K C 2.101 178.856 176.600 0.258 0.000 1.048 122 K CA 3.280 59.778 56.287 0.352 0.000 0.926 122 K CB -0.102 32.542 32.500 0.240 0.000 0.713 122 K HN -0.290 8.139 8.250 0.298 0.000 0.444 123 H N -1.706 117.463 119.070 0.165 0.000 2.268 123 H HA -0.311 4.308 4.556 0.104 0.000 0.304 123 H C 1.594 177.008 175.328 0.143 0.000 1.064 123 H CA 2.732 58.860 56.048 0.133 0.000 1.316 123 H CB 0.514 30.350 29.762 0.124 0.000 1.386 123 H HN -0.397 8.078 8.280 0.342 0.010 0.496 124 H N -0.773 118.461 119.070 0.274 0.000 2.272 124 H HA -0.327 4.328 4.556 0.165 0.000 0.289 124 H C 0.565 175.975 175.328 0.138 0.000 1.100 124 H CA 2.855 59.004 56.048 0.168 0.000 1.209 124 H CB 0.598 30.413 29.762 0.088 0.000 1.348 124 H HN 0.120 8.566 8.280 0.460 0.110 0.481 125 S N -2.684 113.133 115.700 0.195 0.000 2.532 125 S HA 0.242 4.743 4.470 0.051 0.000 0.301 125 S C -0.498 174.144 174.600 0.070 0.000 1.083 125 S CA -0.839 57.417 58.200 0.093 0.000 1.025 125 S CB 1.847 65.093 63.200 0.076 0.000 1.056 125 S HN -0.430 8.030 8.310 0.249 0.000 0.494 126 S N 5.674 121.395 115.700 0.035 0.000 2.994 126 S HA 0.118 4.618 4.470 0.051 0.000 0.247 126 S C 1.508 176.108 174.600 -0.000 0.000 1.323 126 S CA -1.609 56.608 58.200 0.028 0.000 1.246 126 S CB -1.203 62.006 63.200 0.016 0.000 0.994 126 S HN 0.514 8.840 8.310 0.027 0.000 0.484 127 G N 3.729 112.500 108.800 -0.048 0.000 2.586 127 G HA2 -0.186 3.683 3.960 -0.150 0.000 0.218 127 G HA3 -0.186 3.569 3.960 -0.341 0.000 0.218 127 G C -0.860 174.002 174.900 -0.063 0.000 1.216 127 G CA 2.037 47.044 45.100 -0.155 0.000 0.786 127 G HN -0.255 7.914 8.290 -0.034 0.101 0.583 128 P HA -0.024 4.467 4.420 0.118 0.000 0.239 128 P C -0.792 176.553 177.300 0.076 0.000 1.184 128 P CA -0.222 62.957 63.100 0.132 0.000 0.760 128 P CB -0.232 31.636 31.700 0.279 0.000 0.884 129 S N -2.441 113.286 115.700 0.045 0.000 3.812 129 S HA -0.405 4.150 4.470 0.018 -0.075 0.341 129 S C -1.243 173.375 174.600 0.030 0.000 1.057 129 S CA 1.181 59.398 58.200 0.028 0.000 1.015 129 S CB -0.888 62.325 63.200 0.022 0.000 0.893 129 S HN 0.013 8.099 8.310 0.034 0.245 0.476 130 S N -1.418 114.304 115.700 0.036 0.000 2.651 130 S HA 0.266 4.746 4.470 0.017 0.000 0.291 130 S C -0.711 173.883 174.600 -0.011 0.000 1.141 130 S CA -0.865 57.347 58.200 0.020 0.000 1.027 130 S CB 2.141 65.362 63.200 0.034 0.000 1.043 130 S HN -0.735 7.604 8.310 0.050 0.000 0.530 131 G N 0.000 108.784 108.800 -0.027 0.000 5.446 131 G HA2 0.000 nan 3.960 nan 0.000 0.244 131 G HA3 0.000 3.942 3.960 -0.031 0.000 0.244 131 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 131 G HN 0.000 8.279 8.290 -0.018 0.000 0.925