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 1wfs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSDS LVVCEVDPEL KETLRKFRFR KETNNAAIIM KVDKDRQMVV DATA SEQUENCE LEDELQNISP EELKLELPER QPRFVVYSYK YVHDDGRVSY PLCFIFSSPV DATA SEQUENCE GCKPEQQMMY AGSKNRLVQT AELTKVFEIR TTDDLTETWL KEKLASGPSS DATA SEQUENCE 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 3.980 3.960 0.034 0.000 0.244 1 G C 0.000 174.916 174.900 0.026 0.000 0.946 1 G CA 0.000 45.118 45.100 0.029 0.000 0.502 2 S N 0.896 116.609 115.700 0.022 0.000 2.452 2 S HA 0.132 4.614 4.470 0.020 0.000 0.225 2 S C 0.729 175.340 174.600 0.018 0.000 1.057 2 S CA -0.083 58.129 58.200 0.019 0.000 0.949 2 S CB 0.373 63.582 63.200 0.016 0.000 0.836 2 S HN -0.022 8.300 8.310 0.020 0.000 0.518 3 S N 2.385 118.095 115.700 0.017 0.000 2.670 3 S HA -0.114 4.364 4.470 0.013 0.000 0.308 3 S C -0.383 174.228 174.600 0.018 0.000 1.232 3 S CA 0.711 58.920 58.200 0.015 0.000 1.126 3 S CB 0.356 63.564 63.200 0.014 0.000 0.897 3 S HN -0.437 7.883 8.310 0.017 0.000 0.508 4 G N 2.912 111.723 108.800 0.017 0.000 2.347 4 G HA2 -0.060 3.911 3.960 0.018 0.000 0.321 4 G HA3 -0.060 3.914 3.960 0.023 0.000 0.321 4 G C -1.847 173.065 174.900 0.019 0.000 1.412 4 G CA -0.620 44.492 45.100 0.020 0.000 0.990 4 G HN -0.252 8.047 8.290 0.015 0.000 0.637 5 S N -0.456 115.256 115.700 0.021 0.000 2.569 5 S HA 0.396 4.877 4.470 0.019 0.000 0.280 5 S C -1.466 173.148 174.600 0.023 0.000 1.111 5 S CA -0.728 57.484 58.200 0.020 0.000 0.887 5 S CB 0.732 63.942 63.200 0.017 0.000 1.095 5 S HN -0.029 8.294 8.310 0.022 0.000 0.476 6 S N 1.941 117.655 115.700 0.022 0.000 2.671 6 S HA 0.427 4.913 4.470 0.026 0.000 0.277 6 S C -1.871 172.742 174.600 0.021 0.000 1.165 6 S CA -0.142 58.073 58.200 0.024 0.000 0.822 6 S CB 1.554 64.770 63.200 0.027 0.000 1.150 6 S HN 0.350 8.672 8.310 0.020 0.000 0.479 7 G N 1.211 110.024 108.800 0.021 0.000 2.861 7 G HA2 0.086 4.056 3.960 0.016 0.000 0.160 7 G HA3 0.086 4.057 3.960 0.017 0.000 0.160 7 G C -0.194 174.717 174.900 0.018 0.000 1.570 7 G CA 0.318 45.428 45.100 0.018 0.000 0.925 7 G HN 0.063 8.367 8.290 0.024 0.000 0.754 8 S N 1.571 117.282 115.700 0.018 0.000 2.617 8 S HA 0.139 4.618 4.470 0.015 0.000 0.269 8 S C -0.523 174.088 174.600 0.020 0.000 1.292 8 S CA -0.344 57.866 58.200 0.017 0.000 1.010 8 S CB 0.973 64.182 63.200 0.016 0.000 0.944 8 S HN -0.289 8.032 8.310 0.019 0.000 0.536 9 D N 3.588 123.998 120.400 0.018 0.000 2.505 9 D HA 0.209 4.863 4.640 0.023 0.000 0.242 9 D C -1.359 174.952 176.300 0.018 0.000 1.136 9 D CA -0.268 53.743 54.000 0.019 0.000 0.954 9 D CB -0.302 40.508 40.800 0.017 0.000 1.002 9 D HN 0.206 8.585 8.370 0.015 0.000 0.512 10 S N 1.142 116.855 115.700 0.021 0.000 2.579 10 S HA 0.254 4.734 4.470 0.017 0.000 0.290 10 S C -1.240 173.373 174.600 0.023 0.000 1.123 10 S CA 0.163 58.374 58.200 0.018 0.000 0.894 10 S CB 1.098 64.306 63.200 0.014 0.000 1.095 10 S HN -0.064 8.260 8.310 0.024 0.000 0.450 11 L N 1.684 122.920 121.223 0.022 0.000 2.194 11 L HA 0.431 4.789 4.340 0.030 0.000 0.248 11 L C -0.209 176.672 176.870 0.018 0.000 1.071 11 L CA -0.458 54.399 54.840 0.027 0.000 0.901 11 L CB 0.980 43.062 42.059 0.040 0.000 1.497 11 L HN 0.154 8.395 8.230 0.018 0.000 0.442 12 V N 3.442 123.366 119.914 0.017 0.000 3.095 12 V HA 0.189 4.310 4.120 0.002 0.000 0.388 12 V C -1.064 175.027 176.094 -0.004 0.000 1.286 12 V CA -1.128 61.174 62.300 0.004 0.000 1.406 12 V CB -0.154 31.669 31.823 -0.001 0.000 1.363 12 V HN 0.130 8.335 8.190 0.026 0.000 0.532 13 V N 1.773 121.688 119.914 0.002 0.000 2.832 13 V HA -0.276 3.846 4.120 0.004 0.000 0.299 13 V C -0.442 175.643 176.094 -0.015 0.000 1.201 13 V CA 1.610 63.908 62.300 -0.004 0.000 1.325 13 V CB -0.395 31.424 31.823 -0.007 0.000 0.871 13 V HN -0.620 7.482 8.190 0.007 0.092 0.509 14 C N 7.886 127.175 119.300 -0.018 0.000 2.595 14 C HA 0.343 4.864 4.460 -0.024 -0.076 0.338 14 C C -0.960 174.015 174.990 -0.024 0.000 1.219 14 C CA -1.393 57.611 59.018 -0.023 0.000 1.811 14 C CB 4.107 31.828 27.740 -0.031 0.000 2.313 14 C HN 0.613 8.837 8.230 -0.010 0.000 0.499 15 E N 0.772 120.959 120.200 -0.023 0.000 2.322 15 E HA 0.215 4.545 4.350 -0.034 0.000 0.257 15 E C -1.151 175.433 176.600 -0.027 0.000 1.155 15 E CA -0.650 55.734 56.400 -0.026 0.000 0.936 15 E CB 1.922 31.610 29.700 -0.020 0.000 1.130 15 E HN 0.011 8.359 8.360 -0.020 0.000 0.465 16 V N 2.059 121.953 119.914 -0.033 0.000 2.288 16 V HA 0.108 4.210 4.120 -0.031 0.000 0.266 16 V C -1.406 174.678 176.094 -0.017 0.000 1.048 16 V CA -1.174 61.106 62.300 -0.034 0.000 0.842 16 V CB 0.719 32.508 31.823 -0.055 0.000 1.064 16 V HN 0.176 8.345 8.190 -0.034 0.000 0.472 17 D N 9.590 129.988 120.400 -0.004 0.000 2.667 17 D HA -0.177 4.463 4.640 -0.000 0.000 0.226 17 D C -0.582 175.718 176.300 -0.001 0.000 1.137 17 D CA 1.294 55.295 54.000 0.001 0.000 0.855 17 D CB 1.778 42.584 40.800 0.011 0.000 1.194 17 D HN -0.324 8.047 8.370 0.002 0.000 0.492 18 P HA -0.137 4.283 4.420 0.000 0.000 0.219 18 P C 1.052 178.356 177.300 0.006 0.000 1.150 18 P CA 2.085 65.186 63.100 0.002 0.000 0.814 18 P CB 0.529 32.231 31.700 0.003 0.000 0.787 19 E N -1.159 119.045 120.200 0.007 0.000 2.208 19 E HA -0.204 4.153 4.350 0.011 0.000 0.193 19 E C 1.768 178.374 176.600 0.009 0.000 0.988 19 E CA 2.229 58.635 56.400 0.010 0.000 0.828 19 E CB -1.056 28.650 29.700 0.010 0.000 0.763 19 E HN 0.304 8.926 8.360 0.007 -0.258 0.478 20 L N 0.714 121.942 121.223 0.008 0.000 2.145 20 L HA -0.050 4.293 4.340 0.005 0.000 0.201 20 L C 1.372 178.242 176.870 -0.000 0.000 1.075 20 L CA 1.258 56.102 54.840 0.006 0.000 0.773 20 L CB 0.083 42.151 42.059 0.015 0.000 0.936 20 L HN -0.714 7.530 8.230 0.008 -0.010 0.451 21 K N -0.626 119.772 120.400 -0.004 0.000 2.117 21 K HA -0.587 3.722 4.320 -0.019 0.000 0.215 21 K C 2.063 178.663 176.600 -0.001 0.000 1.053 21 K CA 3.818 60.100 56.287 -0.008 0.000 0.935 21 K CB -0.169 32.327 32.500 -0.006 0.000 0.719 21 K HN -0.044 8.205 8.250 -0.003 0.000 0.460 22 E N -3.067 117.139 120.200 0.009 0.000 2.047 22 E HA -0.277 4.089 4.350 0.025 0.000 0.191 22 E C 2.219 178.827 176.600 0.013 0.000 0.987 22 E CA 2.924 59.335 56.400 0.018 0.000 0.799 22 E CB -0.534 29.181 29.700 0.025 0.000 0.752 22 E HN -0.528 7.830 8.360 0.009 0.007 0.449 23 T N 2.418 116.978 114.554 0.009 0.000 2.680 23 T HA -0.376 3.987 4.350 0.022 0.000 0.268 23 T C 1.859 176.567 174.700 0.014 0.000 1.033 23 T CA 4.769 66.873 62.100 0.007 0.000 1.152 23 T CB -0.346 68.512 68.868 -0.018 0.000 0.859 23 T HN -0.255 7.910 8.240 0.007 0.080 0.452 24 L N -0.295 120.925 121.223 -0.005 0.000 2.023 24 L HA -0.303 4.069 4.340 0.053 0.000 0.205 24 L C 1.411 178.221 176.870 -0.099 0.000 1.073 24 L CA 3.113 57.950 54.840 -0.004 0.000 0.745 24 L CB -0.823 41.225 42.059 -0.018 0.000 0.900 24 L HN -0.495 7.718 8.230 -0.010 0.011 0.435 25 R N -1.548 118.885 120.500 -0.112 0.000 2.139 25 R HA -0.422 3.705 4.340 -0.356 0.000 0.243 25 R C 2.376 178.459 176.300 -0.361 0.000 1.145 25 R CA 3.298 59.274 56.100 -0.208 0.000 0.976 25 R CB -0.216 30.106 30.300 0.036 0.000 0.866 25 R HN -0.605 7.637 8.270 -0.047 0.000 0.449 26 K N -2.764 117.565 120.400 -0.118 0.000 2.098 26 K HA -0.137 4.201 4.320 0.030 0.000 0.203 26 K C 2.561 179.132 176.600 -0.048 0.000 1.051 26 K CA 2.382 58.653 56.287 -0.028 0.000 0.957 26 K CB -0.100 32.434 32.500 0.057 0.000 0.738 26 K HN -0.030 8.163 8.250 -0.048 0.028 0.447 27 F N 2.909 122.752 119.950 -0.179 0.000 2.120 27 F HA -0.350 4.131 4.527 -0.076 0.000 0.300 27 F C 1.932 177.617 175.800 -0.191 0.000 1.095 27 F CA 2.994 60.914 58.000 -0.134 0.000 1.249 27 F CB 0.032 38.980 39.000 -0.088 0.000 0.995 27 F HN 0.132 8.331 8.300 0.124 0.175 0.480 28 R N -4.503 115.760 120.500 -0.395 0.000 2.148 28 R HA -0.275 3.883 4.340 -0.303 0.000 0.227 28 R C 0.326 176.434 176.300 -0.320 0.000 1.103 28 R CA 2.566 58.346 56.100 -0.533 0.000 0.983 28 R CB 0.293 30.092 30.300 -0.835 0.000 0.874 28 R HN 0.099 8.132 8.270 -0.385 0.006 0.451 29 F N -4.141 115.807 119.950 -0.003 0.000 2.818 29 F HA 0.279 4.802 4.527 -0.007 0.000 0.369 29 F C -0.913 174.887 175.800 0.001 0.000 1.327 29 F CA -2.706 55.294 58.000 -0.000 0.000 1.211 29 F CB -0.377 38.631 39.000 0.014 0.000 1.036 29 F HN -0.515 7.259 8.300 -0.611 0.160 0.510 30 R N 1.292 121.815 120.500 0.038 0.000 2.726 30 R HA -0.001 4.376 4.340 0.068 0.003 0.272 30 R C -0.279 176.044 176.300 0.039 0.000 1.097 30 R CA -0.294 55.823 56.100 0.029 0.000 1.198 30 R CB 0.135 30.419 30.300 -0.027 0.000 1.114 30 R HN -0.782 7.446 8.270 -0.069 0.000 0.550 31 K N 0.181 120.603 120.400 0.037 0.000 2.708 31 K HA 0.142 4.487 4.320 0.042 0.000 0.219 31 K C -0.770 175.834 176.600 0.007 0.000 1.068 31 K CA 0.080 56.386 56.287 0.031 0.000 1.212 31 K CB -1.100 31.420 32.500 0.035 0.000 0.978 31 K HN 0.431 8.706 8.250 0.042 0.000 0.475 32 E N -2.430 117.754 120.200 -0.026 0.000 2.303 32 E HA 0.103 4.426 4.350 -0.045 0.000 0.254 32 E C -0.745 175.779 176.600 -0.126 0.000 0.979 32 E CA -0.650 55.707 56.400 -0.072 0.000 0.843 32 E CB 3.013 32.656 29.700 -0.095 0.000 1.245 32 E HN -0.496 7.731 8.360 -0.034 0.113 0.413 33 T N -3.699 110.732 114.554 -0.205 0.000 3.641 33 T HA 0.169 4.198 4.350 -0.534 0.000 0.313 33 T C -1.536 172.868 174.700 -0.495 0.000 0.952 33 T CA -0.850 61.050 62.100 -0.334 0.000 1.004 33 T CB 0.659 69.504 68.868 -0.037 0.000 1.209 33 T HN 0.086 8.224 8.240 -0.169 0.000 0.493 34 N N -0.375 118.060 118.700 -0.442 0.000 2.966 34 N HA 0.026 4.560 4.740 -0.344 0.000 0.314 34 N C -1.055 174.243 175.510 -0.355 0.000 1.397 34 N CA -1.147 51.701 53.050 -0.336 0.000 0.776 34 N CB 1.354 39.745 38.487 -0.159 0.000 1.576 34 N HN -0.515 7.639 8.380 -0.377 0.000 0.592 35 N N 0.327 118.899 118.700 -0.214 0.000 2.458 35 N HA 0.455 5.246 4.740 -0.277 -0.217 0.270 35 N C -0.942 174.591 175.510 0.037 0.000 1.102 35 N CA -0.005 52.954 53.050 -0.152 0.000 0.967 35 N CB 0.491 38.939 38.487 -0.064 0.000 1.078 35 N HN 0.092 8.376 8.380 -0.160 0.000 0.471 36 A N 2.945 125.833 122.820 0.114 0.000 2.498 36 A HA 0.554 5.113 4.320 0.277 -0.072 0.298 36 A C -2.891 175.007 177.584 0.524 0.000 1.075 36 A CA -1.339 50.902 52.037 0.341 0.000 0.714 36 A CB 4.080 23.342 19.000 0.437 0.000 1.299 36 A HN -0.173 7.970 8.150 -0.010 0.000 0.407 37 A N -0.819 122.214 122.820 0.355 0.000 2.454 37 A HA 1.088 5.844 4.320 0.353 -0.224 0.302 37 A C -2.128 175.416 177.584 -0.067 0.000 1.079 37 A CA -2.454 49.732 52.037 0.249 0.000 0.731 37 A CB 3.610 22.767 19.000 0.262 0.000 1.299 37 A HN 0.950 9.141 8.150 0.248 0.108 0.413 38 I N 0.285 120.758 120.570 -0.161 0.000 2.468 38 I HA 0.332 4.501 4.170 -0.192 -0.114 0.284 38 I C -1.212 174.859 176.117 -0.075 0.000 1.038 38 I CA -0.857 60.307 61.300 -0.226 0.000 1.083 38 I CB 2.163 39.880 38.000 -0.472 0.000 1.223 38 I HN 0.064 8.125 8.210 -0.059 0.113 0.443 39 I N 8.921 129.470 120.570 -0.034 0.000 2.304 39 I HA 0.394 4.796 4.170 0.031 -0.213 0.291 39 I C -0.983 175.167 176.117 0.056 0.000 1.018 39 I CA -0.532 60.777 61.300 0.015 0.000 1.260 39 I CB 1.056 39.054 38.000 -0.002 0.000 1.390 39 I HN 0.282 8.464 8.210 -0.047 0.000 0.475 40 M N 7.614 127.302 119.600 0.146 0.000 2.528 40 M HA 0.394 5.054 4.480 0.129 -0.103 0.321 40 M C -1.799 174.647 176.300 0.244 0.000 1.153 40 M CA -0.707 54.716 55.300 0.205 0.000 0.951 40 M CB 2.686 35.455 32.600 0.282 0.000 1.705 40 M HN 0.844 9.122 8.290 0.190 0.125 0.451 41 K N -0.420 120.095 120.400 0.192 0.000 2.331 41 K HA 0.412 4.887 4.320 0.259 0.000 0.238 41 K C -2.447 174.219 176.600 0.110 0.000 1.058 41 K CA -1.853 54.547 56.287 0.189 0.000 0.871 41 K CB 3.697 36.285 32.500 0.146 0.000 1.292 41 K HN 0.784 9.125 8.250 0.153 0.000 0.470 42 V N 0.868 120.753 119.914 -0.048 0.000 2.444 42 V HA 0.399 4.648 4.120 -0.047 -0.157 0.294 42 V C -1.527 174.498 176.094 -0.116 0.000 1.022 42 V CA -2.376 59.824 62.300 -0.168 0.000 0.850 42 V CB 2.334 33.875 31.823 -0.469 0.000 0.992 42 V HN 0.002 8.200 8.190 0.013 0.000 0.426 43 D N 9.938 130.307 120.400 -0.052 0.000 2.317 43 D HA 0.120 4.750 4.640 -0.016 0.000 0.252 43 D C 0.221 176.495 176.300 -0.042 0.000 1.174 43 D CA 0.024 54.006 54.000 -0.029 0.000 0.866 43 D CB 1.196 41.990 40.800 -0.009 0.000 1.127 43 D HN -0.034 8.316 8.370 -0.033 0.000 0.467 44 K N 3.979 124.358 120.400 -0.034 0.000 2.362 44 K HA -0.298 3.994 4.320 -0.047 0.000 0.200 44 K C 0.051 176.640 176.600 -0.018 0.000 1.046 44 K CA 2.638 58.907 56.287 -0.030 0.000 0.952 44 K CB 0.038 32.529 32.500 -0.015 0.000 0.753 44 K HN 0.338 8.575 8.250 -0.022 0.000 0.466 45 D N -2.359 118.034 120.400 -0.012 0.000 2.162 45 D HA -0.086 4.550 4.640 -0.006 0.000 0.203 45 D C 0.483 176.778 176.300 -0.009 0.000 0.967 45 D CA 1.985 55.981 54.000 -0.007 0.000 0.840 45 D CB 0.041 40.839 40.800 -0.003 0.000 0.972 45 D HN 0.014 8.323 8.370 -0.012 0.054 0.482 46 R N -2.938 117.555 120.500 -0.012 0.000 2.472 46 R HA 0.241 4.576 4.340 -0.009 0.000 0.279 46 R C -0.686 175.604 176.300 -0.017 0.000 0.953 46 R CA -0.778 55.315 56.100 -0.011 0.000 1.088 46 R CB 0.580 30.876 30.300 -0.007 0.000 1.197 46 R HN -0.812 7.450 8.270 -0.013 0.000 0.536 47 Q N -3.775 116.010 119.800 -0.025 0.000 2.372 47 Q HA -0.402 3.963 4.340 -0.051 -0.056 0.333 47 Q C -1.649 174.332 176.000 -0.031 0.000 1.285 47 Q CA 1.095 56.877 55.803 -0.035 0.000 0.983 47 Q CB -2.737 25.985 28.738 -0.026 0.000 1.229 47 Q HN -0.150 7.926 8.270 -0.025 0.179 0.442 48 M N -6.412 113.171 119.600 -0.027 0.000 2.433 48 M HA 0.512 5.168 4.480 -0.014 -0.185 0.290 48 M C -2.318 173.982 176.300 0.001 0.000 1.173 48 M CA -0.887 54.405 55.300 -0.013 0.000 0.905 48 M CB 5.028 37.623 32.600 -0.007 0.000 1.692 48 M HN -0.823 7.446 8.290 -0.030 0.003 0.462 49 V N 4.328 124.260 119.914 0.029 0.000 2.439 49 V HA 0.161 4.494 4.120 0.102 -0.152 0.271 49 V C -0.401 175.736 176.094 0.073 0.000 1.040 49 V CA 0.903 63.258 62.300 0.092 0.000 1.002 49 V CB -0.591 31.320 31.823 0.147 0.000 1.000 49 V HN 0.691 8.891 8.190 0.017 0.000 0.477 50 V N 3.697 123.658 119.914 0.078 0.000 2.735 50 V HA 0.470 4.618 4.120 0.047 0.000 0.310 50 V C -1.764 174.374 176.094 0.073 0.000 1.061 50 V CA -3.101 59.234 62.300 0.058 0.000 0.913 50 V CB 3.274 35.118 31.823 0.035 0.000 1.005 50 V HN 0.784 8.927 8.190 0.085 0.098 0.428 51 L N 4.987 126.241 121.223 0.053 0.000 2.573 51 L HA -0.237 4.139 4.340 0.060 0.000 0.290 51 L C -0.367 176.528 176.870 0.042 0.000 1.247 51 L CA 2.112 56.979 54.840 0.044 0.000 0.876 51 L CB 0.772 42.841 42.059 0.016 0.000 1.123 51 L HN 0.374 8.627 8.230 0.039 0.000 0.505 52 E N 3.894 124.118 120.200 0.040 0.000 2.354 52 E HA 0.232 4.600 4.350 0.030 0.000 0.203 52 E C -0.234 176.373 176.600 0.011 0.000 0.841 52 E CA 0.204 56.622 56.400 0.031 0.000 1.046 52 E CB 2.582 32.306 29.700 0.041 0.000 1.040 52 E HN 0.533 8.918 8.360 0.041 0.000 0.504 53 D N -2.436 117.965 120.400 0.001 0.000 2.694 53 D HA 0.233 4.868 4.640 -0.008 0.000 0.260 53 D C -2.383 173.899 176.300 -0.031 0.000 1.250 53 D CA -0.055 53.939 54.000 -0.011 0.000 0.763 53 D CB 3.356 44.150 40.800 -0.010 0.000 1.311 53 D HN -0.019 8.353 8.370 0.003 0.000 0.420 54 E N -0.433 119.749 120.200 -0.030 0.000 2.294 54 E HA 0.380 4.820 4.350 -0.080 -0.138 0.272 54 E C -1.419 175.174 176.600 -0.012 0.000 0.896 54 E CA -0.592 55.779 56.400 -0.049 0.000 0.802 54 E CB 2.626 32.288 29.700 -0.063 0.000 1.267 54 E HN 0.140 8.490 8.360 -0.017 0.000 0.406 55 L N 5.272 126.498 121.223 0.006 0.000 2.334 55 L HA 0.425 4.783 4.340 0.030 0.000 0.276 55 L C -1.166 175.755 176.870 0.085 0.000 1.014 55 L CA -0.927 53.937 54.840 0.039 0.000 0.815 55 L CB 2.169 44.249 42.059 0.035 0.000 1.268 55 L HN 0.587 8.813 8.230 -0.007 0.000 0.428 56 Q N 0.694 120.542 119.800 0.080 0.000 2.359 56 Q HA 0.171 4.597 4.340 0.143 0.000 0.275 56 Q C -0.788 175.257 176.000 0.075 0.000 1.082 56 Q CA -1.160 54.701 55.803 0.098 0.000 0.849 56 Q CB 2.686 31.471 28.738 0.078 0.000 1.377 56 Q HN 0.253 8.557 8.270 0.057 0.000 0.452 57 N N -2.512 116.226 118.700 0.062 0.000 2.705 57 N HA -0.429 4.363 4.740 0.021 -0.040 0.255 57 N C -1.674 173.876 175.510 0.067 0.000 1.008 57 N CA 1.419 54.493 53.050 0.041 0.000 0.742 57 N CB -1.440 37.059 38.487 0.019 0.000 0.906 57 N HN 0.203 8.616 8.380 0.056 0.000 0.541 58 I N -2.421 118.222 120.570 0.122 0.000 2.545 58 I HA 0.376 4.594 4.170 0.079 0.000 0.292 58 I C -1.658 174.580 176.117 0.203 0.000 1.040 58 I CA -2.361 59.014 61.300 0.126 0.000 1.068 58 I CB 2.909 40.970 38.000 0.103 0.000 1.251 58 I HN -0.307 8.000 8.210 0.160 0.000 0.424 59 S N 7.762 123.541 115.700 0.130 0.000 2.645 59 S HA 0.592 5.242 4.470 0.300 0.000 0.266 59 S C -0.800 173.828 174.600 0.046 0.000 1.258 59 S CA -2.417 55.886 58.200 0.172 0.000 0.990 59 S CB 0.320 63.585 63.200 0.108 0.000 0.967 59 S HN 0.481 8.838 8.310 0.077 0.000 0.556 60 P HA -0.057 3.986 4.420 -0.628 0.000 0.239 60 P C -0.469 176.763 177.300 -0.112 0.000 1.184 60 P CA 1.368 64.381 63.100 -0.144 0.000 0.760 60 P CB 0.373 32.176 31.700 0.173 0.000 0.884 61 E N -3.877 116.291 120.200 -0.053 0.000 2.307 61 E HA 0.006 4.313 4.350 -0.070 0.000 0.195 61 E C 1.116 177.672 176.600 -0.074 0.000 0.975 61 E CA 1.407 57.774 56.400 -0.055 0.000 0.878 61 E CB 0.286 29.977 29.700 -0.016 0.000 0.845 61 E HN 0.109 8.361 8.360 -0.011 0.101 0.488 62 E N 1.044 121.202 120.200 -0.069 0.000 2.076 62 E HA -0.190 4.129 4.350 -0.052 0.000 0.190 62 E C 2.129 178.673 176.600 -0.094 0.000 0.979 62 E CA 2.417 58.780 56.400 -0.062 0.000 0.807 62 E CB 0.329 30.011 29.700 -0.030 0.000 0.761 62 E HN -0.749 7.476 8.360 -0.057 0.101 0.454 63 L N -1.228 119.907 121.223 -0.146 0.000 2.021 63 L HA -0.393 3.878 4.340 -0.115 0.000 0.215 63 L C 1.278 178.057 176.870 -0.152 0.000 1.074 63 L CA 3.414 58.153 54.840 -0.168 0.000 0.760 63 L CB -0.097 41.779 42.059 -0.306 0.000 0.889 63 L HN -0.575 7.549 8.230 -0.177 0.000 0.433 64 K N -4.169 116.128 120.400 -0.172 0.000 2.152 64 K HA -0.324 3.886 4.320 -0.182 0.000 0.206 64 K C 1.133 177.657 176.600 -0.127 0.000 1.048 64 K CA 2.519 58.706 56.287 -0.167 0.000 0.933 64 K CB -0.568 31.822 32.500 -0.183 0.000 0.721 64 K HN -0.031 8.106 8.250 -0.189 0.000 0.447 65 L N -2.313 118.848 121.223 -0.103 0.000 2.156 65 L HA -0.124 4.167 4.340 -0.082 0.000 0.208 65 L C 1.415 178.242 176.870 -0.072 0.000 1.095 65 L CA 1.455 56.247 54.840 -0.080 0.000 0.770 65 L CB -0.579 41.443 42.059 -0.063 0.000 0.914 65 L HN -0.412 7.618 8.230 -0.104 0.138 0.439 66 E N -3.909 116.247 120.200 -0.073 0.000 2.152 66 E HA -0.204 4.116 4.350 -0.050 0.000 0.192 66 E C 0.753 177.313 176.600 -0.068 0.000 0.983 66 E CA 1.032 57.395 56.400 -0.060 0.000 0.818 66 E CB 0.596 30.265 29.700 -0.053 0.000 0.758 66 E HN -0.519 7.688 8.360 -0.081 0.105 0.467 67 L N -0.040 121.131 121.223 -0.086 0.000 2.467 67 L HA -0.057 4.232 4.340 -0.085 0.000 0.270 67 L C -1.788 175.025 176.870 -0.095 0.000 1.205 67 L CA -1.160 53.622 54.840 -0.096 0.000 0.828 67 L CB -0.552 41.435 42.059 -0.120 0.000 1.101 67 L HN -0.650 7.500 8.230 -0.097 0.022 0.479 68 P HA 0.051 4.424 4.420 -0.079 0.000 0.296 68 P C -1.264 175.974 177.300 -0.104 0.000 1.295 68 P CA -0.339 62.705 63.100 -0.094 0.000 0.754 68 P CB 0.877 32.517 31.700 -0.101 0.000 1.311 69 E N -5.813 114.329 120.200 -0.096 0.000 2.508 69 E HA 0.009 4.295 4.350 -0.107 0.000 0.217 69 E C -0.999 175.541 176.600 -0.100 0.000 0.896 69 E CA 0.647 56.990 56.400 -0.096 0.000 1.118 69 E CB 0.727 30.380 29.700 -0.078 0.000 1.133 69 E HN 0.066 8.374 8.360 -0.087 0.000 0.526 70 R N -2.917 117.523 120.500 -0.099 0.000 2.470 70 R HA 0.148 4.423 4.340 -0.108 0.000 0.354 70 R C -1.820 174.415 176.300 -0.108 0.000 1.058 70 R CA -0.661 55.381 56.100 -0.098 0.000 1.183 70 R CB -0.671 29.586 30.300 -0.072 0.000 1.398 70 R HN -0.434 7.778 8.270 -0.096 0.000 0.679 71 Q N 0.950 120.664 119.800 -0.144 0.000 2.269 71 Q HA 0.391 4.636 4.340 -0.159 0.000 0.263 71 Q C -2.878 172.944 176.000 -0.297 0.000 0.983 71 Q CA -3.427 52.269 55.803 -0.179 0.000 0.777 71 Q CB 3.164 31.823 28.738 -0.132 0.000 1.273 71 Q HN -0.394 7.785 8.270 -0.153 0.000 0.440 72 P HA 0.469 4.853 4.420 -0.452 -0.236 0.271 72 P C -0.957 175.623 177.300 -1.199 0.000 1.216 72 P CA -0.506 62.180 63.100 -0.690 0.000 0.771 72 P CB 0.737 32.036 31.700 -0.667 0.000 0.864 73 R N -2.850 117.254 120.500 -0.660 0.000 2.741 73 R HA 0.178 4.114 4.340 -0.673 0.000 0.276 73 R C -1.961 174.241 176.300 -0.163 0.000 1.028 73 R CA -0.832 54.979 56.100 -0.483 0.000 0.865 73 R CB 1.916 32.083 30.300 -0.222 0.000 1.268 73 R HN 0.489 8.586 8.270 -0.288 0.000 0.475 74 F N -2.415 117.635 119.950 0.167 0.000 2.397 74 F HA 0.279 4.787 4.527 -0.031 0.000 0.331 74 F C -0.446 175.300 175.800 -0.089 0.000 1.090 74 F CA -1.034 56.982 58.000 0.028 0.000 1.065 74 F CB 1.723 40.824 39.000 0.168 0.000 1.184 74 F HN 0.560 8.805 8.300 -0.090 0.000 0.499 75 V N 1.148 121.004 119.914 -0.098 0.000 2.655 75 V HA 0.300 4.628 4.120 -0.012 -0.215 0.301 75 V C -1.699 174.306 176.094 -0.149 0.000 1.082 75 V CA -0.406 61.845 62.300 -0.082 0.000 0.899 75 V CB 3.887 35.687 31.823 -0.037 0.000 1.014 75 V HN 0.271 8.226 8.190 -0.392 0.000 0.429 76 V N 7.496 127.408 119.914 -0.003 0.000 2.275 76 V HA 0.335 4.660 4.120 0.131 -0.126 0.272 76 V C -1.126 175.132 176.094 0.273 0.000 1.028 76 V CA -1.280 61.098 62.300 0.129 0.000 0.810 76 V CB 0.242 32.160 31.823 0.158 0.000 1.043 76 V HN 0.775 8.833 8.190 -0.007 0.128 0.453 77 Y N 10.092 130.506 120.300 0.190 0.000 2.308 77 Y HA 0.196 5.029 4.550 0.241 -0.138 0.329 77 Y C -2.036 174.060 175.900 0.326 0.000 1.111 77 Y CA -1.641 56.611 58.100 0.252 0.000 1.179 77 Y CB 2.360 40.962 38.460 0.237 0.000 1.201 77 Y HN -0.189 8.321 8.280 0.383 0.000 0.483 78 S N 6.988 122.582 115.700 -0.177 0.000 2.577 78 S HA 0.304 4.752 4.470 -0.038 0.000 0.294 78 S C -1.858 172.462 174.600 -0.467 0.000 1.161 78 S CA -2.194 55.891 58.200 -0.192 0.000 1.143 78 S CB 0.278 63.399 63.200 -0.132 0.000 0.991 78 S HN 0.546 8.773 8.310 -0.139 0.000 0.475 79 Y N 8.048 128.075 120.300 -0.455 0.000 2.295 79 Y HA 0.029 4.447 4.550 -0.424 -0.123 0.331 79 Y C -2.250 173.646 175.900 -0.006 0.000 1.311 79 Y CA -0.498 57.431 58.100 -0.285 0.000 1.430 79 Y CB 2.623 41.034 38.460 -0.082 0.000 1.339 79 Y HN -0.481 7.766 8.280 -0.053 0.000 0.552 80 K N 4.021 123.896 120.400 -0.875 0.000 2.449 80 K HA 0.062 4.636 4.320 0.242 -0.109 0.257 80 K C -2.038 174.415 176.600 -0.245 0.000 0.989 80 K CA -0.815 55.308 56.287 -0.274 0.000 0.916 80 K CB 1.027 33.412 32.500 -0.191 0.000 1.136 80 K HN -0.039 6.932 8.250 -2.134 -0.001 0.439 81 Y N 7.900 128.319 120.300 0.199 0.000 2.330 81 Y HA 0.076 4.884 4.550 0.430 0.000 0.336 81 Y C -2.345 173.642 175.900 0.145 0.000 1.036 81 Y CA -0.459 57.812 58.100 0.285 0.000 1.125 81 Y CB 2.658 41.269 38.460 0.252 0.000 1.194 81 Y HN 0.758 9.285 8.280 0.412 0.000 0.469 82 V N 4.420 124.592 119.914 0.430 0.000 2.966 82 V HA 0.086 4.497 4.120 0.335 -0.090 0.317 82 V C -0.826 175.449 176.094 0.301 0.000 1.070 82 V CA -2.935 59.559 62.300 0.324 0.000 1.008 82 V CB 2.444 34.383 31.823 0.192 0.000 1.070 82 V HN 0.191 8.607 8.190 0.378 0.000 0.457 83 H N 5.214 124.354 119.070 0.118 0.000 2.320 83 H HA 0.106 4.714 4.556 0.087 0.000 0.321 83 H C -0.804 174.564 175.328 0.067 0.000 1.141 83 H CA 0.965 57.059 56.048 0.077 0.000 1.670 83 H CB 1.526 31.305 29.762 0.028 0.000 1.515 83 H HN 0.678 9.198 8.280 0.400 0.000 0.638 84 D N -3.892 116.629 120.400 0.203 0.000 1.201 84 D HA -0.091 4.609 4.640 0.100 0.000 0.865 84 D C 0.304 176.649 176.300 0.075 0.000 0.382 84 D CA 1.131 55.198 54.000 0.112 0.000 1.270 84 D CB -0.212 40.644 40.800 0.092 0.000 1.703 84 D HN -0.012 8.493 8.370 0.225 0.000 0.358 85 D N 0.578 121.017 120.400 0.066 0.000 2.354 85 D HA -0.143 4.513 4.640 0.026 0.000 0.216 85 D C 0.680 176.987 176.300 0.011 0.000 0.970 85 D CA 1.604 55.620 54.000 0.027 0.000 0.905 85 D CB 0.208 41.014 40.800 0.010 0.000 0.903 85 D HN 0.186 8.610 8.370 0.091 0.000 0.508 86 G N -3.458 105.354 108.800 0.019 0.000 2.148 86 G HA2 -0.255 3.719 3.960 0.022 0.000 0.120 86 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.120 86 G C -1.182 173.703 174.900 -0.025 0.000 1.034 86 G CA -0.246 44.857 45.100 0.005 0.000 0.710 86 G HN 0.131 8.373 8.290 0.047 0.076 0.495 87 R N -0.780 119.690 120.500 -0.050 0.000 2.494 87 R HA 0.410 4.677 4.340 -0.122 0.000 0.305 87 R C -2.197 174.090 176.300 -0.022 0.000 0.959 87 R CA -1.266 54.742 56.100 -0.154 0.000 0.864 87 R CB 2.530 32.575 30.300 -0.426 0.000 1.159 87 R HN -0.245 8.022 8.270 -0.006 0.000 0.446 88 V N 3.175 123.078 119.914 -0.018 0.000 2.612 88 V HA 0.351 4.751 4.120 0.275 -0.116 0.301 88 V C -1.538 174.479 176.094 -0.128 0.000 1.059 88 V CA -0.834 61.511 62.300 0.076 0.000 0.886 88 V CB 2.532 34.408 31.823 0.087 0.000 1.007 88 V HN 0.306 8.443 8.190 -0.089 0.000 0.426 89 S N 8.760 124.420 115.700 -0.066 0.000 2.607 89 S HA 0.418 4.446 4.470 -0.737 0.000 0.303 89 S C -1.759 172.716 174.600 -0.209 0.000 1.086 89 S CA -1.379 56.625 58.200 -0.327 0.000 0.995 89 S CB 2.931 66.075 63.200 -0.094 0.000 1.084 89 S HN 0.428 8.838 8.310 0.167 0.000 0.507 90 Y N -0.376 119.957 120.300 0.055 0.000 2.593 90 Y HA 0.512 5.221 4.550 0.051 -0.128 0.331 90 Y C -1.473 174.462 175.900 0.058 0.000 0.986 90 Y CA -4.772 53.344 58.100 0.027 0.000 1.262 90 Y CB -0.647 37.771 38.460 -0.071 0.000 1.098 90 Y HN 0.309 8.193 8.280 -0.660 0.000 0.506 91 P HA -0.016 4.484 4.420 0.134 0.000 0.267 91 P C -1.181 176.226 177.300 0.178 0.000 1.328 91 P CA -0.248 62.966 63.100 0.190 0.000 0.990 91 P CB -0.511 31.324 31.700 0.226 0.000 1.168 92 L N 5.770 127.072 121.223 0.131 0.000 2.410 92 L HA -0.148 4.272 4.340 0.134 0.000 0.273 92 L C -0.236 176.718 176.870 0.139 0.000 1.152 92 L CA 1.025 55.944 54.840 0.131 0.000 0.855 92 L CB 0.778 42.900 42.059 0.105 0.000 1.129 92 L HN -0.263 8.034 8.230 0.113 0.000 0.463 93 C N 1.632 121.043 119.300 0.185 0.000 2.848 93 C HA 0.307 4.902 4.460 0.042 -0.110 0.317 93 C C -1.901 173.232 174.990 0.238 0.000 1.260 93 C CA -1.464 57.640 59.018 0.142 0.000 1.656 93 C CB 4.263 32.111 27.740 0.181 0.000 2.174 93 C HN 0.143 8.505 8.230 0.221 0.000 0.479 94 F N 3.101 123.054 119.950 0.005 0.000 2.308 94 F HA 0.292 4.900 4.527 0.136 0.000 0.370 94 F C -2.039 173.889 175.800 0.213 0.000 1.100 94 F CA -1.373 56.679 58.000 0.087 0.000 1.108 94 F CB 1.593 40.592 39.000 -0.001 0.000 1.293 94 F HN 0.285 8.626 8.300 0.069 0.000 0.478 95 I N 9.029 129.547 120.570 -0.087 0.000 2.291 95 I HA 0.050 4.419 4.170 0.331 0.000 0.292 95 I C -1.917 174.159 176.117 -0.068 0.000 1.064 95 I CA -0.501 60.858 61.300 0.099 0.000 1.269 95 I CB 0.448 38.578 38.000 0.216 0.000 1.418 95 I HN 0.902 9.044 8.210 -0.113 0.000 0.485 96 F N 10.136 130.046 119.950 -0.066 0.000 2.404 96 F HA 0.258 4.735 4.527 -0.084 0.000 0.359 96 F C -1.595 174.202 175.800 -0.004 0.000 1.134 96 F CA -2.985 55.017 58.000 0.005 0.000 1.160 96 F CB 0.294 39.443 39.000 0.247 0.000 1.186 96 F HN 0.149 8.676 8.300 0.377 0.000 0.526 97 S N 9.289 125.077 115.700 0.147 0.000 2.498 97 S HA 0.007 4.356 4.470 -0.201 0.000 0.314 97 S C -1.386 172.967 174.600 -0.410 0.000 1.141 97 S CA 0.337 58.441 58.200 -0.159 0.000 1.087 97 S CB -0.211 62.920 63.200 -0.114 0.000 1.178 97 S HN 0.041 8.534 8.310 0.305 0.000 0.533 98 S N 7.871 123.209 115.700 -0.603 0.000 2.539 98 S HA 0.546 4.712 4.470 -0.507 0.000 0.235 98 S C -2.317 172.068 174.600 -0.359 0.000 1.326 98 S CA -3.175 54.650 58.200 -0.625 0.000 1.183 98 S CB 0.700 63.267 63.200 -1.056 0.000 1.073 98 S HN -0.314 7.695 8.310 -0.502 0.000 0.480 99 P HA 0.129 4.579 4.420 -0.182 -0.139 0.275 99 P C -0.788 176.423 177.300 -0.147 0.000 1.270 99 P CA -0.663 62.325 63.100 -0.186 0.000 0.791 99 P CB 1.228 32.832 31.700 -0.160 0.000 1.089 100 V N -2.969 116.878 119.914 -0.112 0.000 3.483 100 V HA 0.168 4.240 4.120 -0.080 0.000 0.301 100 V C 0.480 176.534 176.094 -0.066 0.000 1.389 100 V CA 0.124 62.375 62.300 -0.082 0.000 1.101 100 V CB 0.313 32.095 31.823 -0.068 0.000 0.971 100 V HN 0.241 8.365 8.190 -0.111 0.000 0.434 101 G N -0.362 108.394 108.800 -0.074 0.000 3.192 101 G HA2 0.134 4.065 3.960 -0.048 0.000 0.239 101 G HA3 0.134 4.057 3.960 -0.061 0.000 0.239 101 G C -0.519 174.347 174.900 -0.057 0.000 1.084 101 G CA -0.492 44.572 45.100 -0.059 0.000 0.784 101 G HN 0.493 8.657 8.290 -0.091 0.071 0.540 102 C N -3.142 116.118 119.300 -0.068 0.000 2.470 102 C HA 0.176 4.694 4.460 -0.056 -0.092 0.350 102 C C -0.116 174.854 174.990 -0.033 0.000 1.341 102 C CA -2.450 56.532 59.018 -0.060 0.000 2.440 102 C CB 1.063 28.749 27.740 -0.090 0.000 2.295 102 C HN -0.731 7.397 8.230 -0.081 0.054 0.645 103 K N -0.406 119.985 120.400 -0.016 0.000 2.118 103 K HA 0.381 4.700 4.320 -0.001 0.000 0.267 103 K C -0.856 175.756 176.600 0.021 0.000 0.991 103 K CA -2.736 53.553 56.287 0.004 0.000 0.916 103 K CB 0.085 32.591 32.500 0.011 0.000 1.041 103 K HN 0.267 8.506 8.250 -0.018 0.000 0.455 104 P HA -0.153 4.294 4.420 0.045 0.000 0.230 104 P C 0.773 178.107 177.300 0.055 0.000 1.158 104 P CA 1.736 64.860 63.100 0.040 0.000 0.769 104 P CB 0.234 31.952 31.700 0.030 0.000 0.807 105 E N -2.704 117.526 120.200 0.050 0.000 2.112 105 E HA -0.170 4.210 4.350 0.049 0.000 0.190 105 E C 1.791 178.440 176.600 0.082 0.000 0.979 105 E CA 2.961 59.393 56.400 0.054 0.000 0.814 105 E CB -0.211 29.513 29.700 0.040 0.000 0.762 105 E HN 0.519 8.842 8.360 0.040 0.060 0.460 106 Q N -1.808 118.057 119.800 0.108 0.000 2.084 106 Q HA -0.033 4.416 4.340 0.183 0.000 0.194 106 Q C 2.669 178.854 176.000 0.308 0.000 0.969 106 Q CA 1.383 57.307 55.803 0.202 0.000 0.829 106 Q CB -0.088 28.769 28.738 0.198 0.000 0.904 106 Q HN -0.738 7.582 8.270 0.083 0.000 0.464 107 Q N -0.410 119.510 119.800 0.199 0.000 2.182 107 Q HA -0.429 4.032 4.340 0.202 0.000 0.213 107 Q C 2.150 178.334 176.000 0.308 0.000 1.000 107 Q CA 3.635 59.568 55.803 0.216 0.000 0.889 107 Q CB -0.289 28.508 28.738 0.099 0.000 0.932 107 Q HN -0.334 8.004 8.270 0.114 0.000 0.415 108 M N -1.520 118.205 119.600 0.209 0.000 2.117 108 M HA -0.372 4.216 4.480 0.180 0.000 0.262 108 M C 2.069 178.465 176.300 0.160 0.000 1.065 108 M CA 3.746 59.148 55.300 0.169 0.000 1.114 108 M CB -0.291 32.373 32.600 0.106 0.000 1.361 108 M HN -0.706 7.668 8.290 0.164 0.015 0.408 109 M N -2.082 117.593 119.600 0.125 0.000 2.144 109 M HA -0.476 3.987 4.480 -0.028 0.000 0.260 109 M C 2.405 178.648 176.300 -0.095 0.000 1.067 109 M CA 4.346 59.623 55.300 -0.039 0.000 1.095 109 M CB -0.280 32.211 32.600 -0.183 0.000 1.365 109 M HN 0.169 8.453 8.290 0.153 0.098 0.406 110 Y N -3.514 116.817 120.300 0.052 0.000 2.397 110 Y HA -0.209 4.391 4.550 0.083 0.000 0.292 110 Y C 2.017 177.991 175.900 0.124 0.000 1.115 110 Y CA 2.565 60.663 58.100 -0.002 0.000 1.208 110 Y CB -0.906 37.400 38.460 -0.255 0.000 1.046 110 Y HN -0.594 7.870 8.280 0.492 0.111 0.552 111 A N -0.751 122.285 122.820 0.360 0.000 2.015 111 A HA -0.181 4.341 4.320 0.337 0.000 0.219 111 A C 1.899 179.590 177.584 0.178 0.000 1.163 111 A CA 2.605 54.828 52.037 0.310 0.000 0.646 111 A CB -0.896 18.302 19.000 0.330 0.000 0.806 111 A HN 0.327 8.525 8.150 0.400 0.192 0.448 112 G N -4.512 104.373 108.800 0.141 0.000 2.595 112 G HA2 0.084 4.087 3.960 0.071 0.000 0.213 112 G HA3 0.084 4.083 3.960 0.065 0.000 0.213 112 G C 0.555 175.485 174.900 0.050 0.000 1.141 112 G CA 0.621 45.768 45.100 0.079 0.000 0.806 112 G HN 0.253 8.515 8.290 0.156 0.121 0.530 113 S N 0.260 116.013 115.700 0.087 0.000 2.517 113 S HA 0.094 4.558 4.470 -0.009 0.000 0.214 113 S C 0.554 175.131 174.600 -0.038 0.000 0.991 113 S CA 1.239 59.471 58.200 0.053 0.000 0.906 113 S CB 0.529 63.791 63.200 0.103 0.000 0.789 113 S HN -0.715 7.589 8.310 0.138 0.089 0.513 114 K N 2.667 123.085 120.400 0.029 0.000 2.015 114 K HA -0.492 3.413 4.320 -0.692 0.000 0.216 114 K C 1.195 177.546 176.600 -0.415 0.000 1.052 114 K CA 4.136 60.274 56.287 -0.249 0.000 0.937 114 K CB -0.372 32.074 32.500 -0.091 0.000 0.719 114 K HN 0.102 8.317 8.250 0.147 0.122 0.446 115 N N -2.996 115.567 118.700 -0.228 0.000 2.094 115 N HA -0.404 4.172 4.740 -0.274 0.000 0.191 115 N C 1.823 177.174 175.510 -0.264 0.000 1.023 115 N CA 3.997 56.910 53.050 -0.229 0.000 0.857 115 N CB -0.320 38.097 38.487 -0.117 0.000 1.013 115 N HN 0.290 8.597 8.380 -0.121 0.000 0.426 116 R N 0.324 120.690 120.500 -0.223 0.000 2.070 116 R HA -0.215 4.030 4.340 -0.159 0.000 0.232 116 R C 2.235 178.369 176.300 -0.276 0.000 1.138 116 R CA 2.449 58.431 56.100 -0.197 0.000 0.936 116 R CB -0.513 29.708 30.300 -0.132 0.000 0.839 116 R HN -0.392 7.677 8.270 -0.182 0.092 0.429 117 L N -0.588 120.392 121.223 -0.405 0.000 2.012 117 L HA -0.259 3.902 4.340 -0.299 0.000 0.210 117 L C 2.031 178.588 176.870 -0.523 0.000 1.073 117 L CA 2.890 57.445 54.840 -0.476 0.000 0.748 117 L CB -0.917 40.648 42.059 -0.824 0.000 0.891 117 L HN 0.231 8.202 8.230 -0.432 0.000 0.431 118 V N -0.323 119.124 119.914 -0.779 0.000 2.261 118 V HA -0.688 2.850 4.120 -0.969 0.000 0.246 118 V C 2.075 177.911 176.094 -0.429 0.000 1.047 118 V CA 4.989 66.779 62.300 -0.850 0.000 1.015 118 V CB -0.044 31.150 31.823 -1.049 0.000 0.642 118 V HN 0.463 8.150 8.190 -0.838 0.000 0.446 119 Q N -2.694 116.909 119.800 -0.328 0.000 2.197 119 Q HA -0.395 3.838 4.340 -0.177 0.000 0.207 119 Q C 2.624 178.533 176.000 -0.152 0.000 0.984 119 Q CA 3.120 58.804 55.803 -0.199 0.000 0.869 119 Q CB -0.286 28.357 28.738 -0.157 0.000 0.906 119 Q HN 0.155 8.096 8.270 -0.360 0.113 0.426 120 T N -0.174 114.279 114.554 -0.169 0.000 2.777 120 T HA -0.259 4.041 4.350 -0.083 0.000 0.266 120 T C 0.783 175.430 174.700 -0.088 0.000 1.040 120 T CA 3.547 65.580 62.100 -0.112 0.000 1.141 120 T CB -0.001 68.799 68.868 -0.112 0.000 0.868 120 T HN -0.373 7.602 8.240 -0.224 0.130 0.444 121 A N -1.611 121.139 122.820 -0.115 0.000 2.167 121 A HA -0.085 4.205 4.320 -0.050 0.000 0.214 121 A C -0.300 177.253 177.584 -0.052 0.000 1.151 121 A CA 0.548 52.544 52.037 -0.068 0.000 0.735 121 A CB -0.201 18.775 19.000 -0.040 0.000 0.802 121 A HN -0.739 7.221 8.150 -0.177 0.084 0.467 122 E N -3.891 116.265 120.200 -0.074 0.000 2.287 122 E HA -0.365 3.948 4.350 -0.062 0.000 0.229 122 E C -1.690 174.888 176.600 -0.036 0.000 1.194 122 E CA 0.707 57.081 56.400 -0.044 0.000 0.704 122 E CB -2.298 27.408 29.700 0.011 0.000 1.216 122 E HN -0.370 7.745 8.360 -0.112 0.178 0.381 123 L N -0.456 120.720 121.223 -0.078 0.000 2.262 123 L HA 0.228 4.563 4.340 -0.009 0.000 0.288 123 L C 0.404 177.228 176.870 -0.077 0.000 1.035 123 L CA -0.430 54.379 54.840 -0.051 0.000 0.820 123 L CB -0.486 41.554 42.059 -0.031 0.000 1.204 123 L HN -0.571 7.577 8.230 -0.136 0.000 0.424 124 T N 2.688 117.213 114.554 -0.048 0.000 3.072 124 T HA -0.114 4.199 4.350 -0.061 0.000 0.266 124 T C -0.013 174.635 174.700 -0.087 0.000 1.127 124 T CA 1.307 63.375 62.100 -0.055 0.000 1.107 124 T CB 0.378 69.230 68.868 -0.026 0.000 0.910 124 T HN 0.339 8.565 8.240 -0.022 0.000 0.513 125 K N 2.657 122.982 120.400 -0.124 0.000 2.339 125 K HA 0.223 4.374 4.320 -0.281 0.000 0.264 125 K C -2.090 174.272 176.600 -0.396 0.000 0.986 125 K CA -1.022 55.092 56.287 -0.289 0.000 0.866 125 K CB 1.167 33.508 32.500 -0.265 0.000 1.103 125 K HN -0.034 8.113 8.250 -0.083 0.053 0.441 126 V N 3.852 123.481 119.914 -0.475 0.000 2.577 126 V HA 0.274 4.483 4.120 -0.058 -0.123 0.303 126 V C -0.849 175.109 176.094 -0.227 0.000 1.042 126 V CA -1.687 60.484 62.300 -0.216 0.000 0.872 126 V CB 1.828 33.659 31.823 0.013 0.000 0.998 126 V HN 0.404 8.333 8.190 -0.435 0.000 0.423 127 F N 6.632 126.765 119.950 0.305 0.000 2.579 127 F HA 0.365 5.020 4.527 0.214 0.000 0.324 127 F C -1.246 174.769 175.800 0.359 0.000 1.058 127 F CA -2.252 55.912 58.000 0.273 0.000 0.944 127 F CB 3.842 42.968 39.000 0.210 0.000 1.245 127 F HN 0.746 9.148 8.300 0.170 0.000 0.477 128 E N 2.067 122.585 120.200 0.530 0.000 2.185 128 E HA 0.254 4.830 4.350 0.376 0.000 0.261 128 E C -1.266 175.496 176.600 0.270 0.000 0.879 128 E CA -1.481 55.136 56.400 0.363 0.000 0.756 128 E CB 2.333 32.204 29.700 0.287 0.000 1.152 128 E HN 0.210 8.881 8.360 0.517 0.000 0.416 129 I N 1.961 122.608 120.570 0.129 0.000 2.315 129 I HA 0.372 4.573 4.170 0.052 0.000 0.291 129 I C -0.460 175.571 176.117 -0.142 0.000 1.006 129 I CA -1.043 60.234 61.300 -0.039 0.000 1.265 129 I CB 0.293 38.139 38.000 -0.256 0.000 1.387 129 I HN -0.206 8.059 8.210 0.093 0.000 0.475 130 R N 5.905 126.340 120.500 -0.108 0.000 2.328 130 R HA -0.136 4.124 4.340 -0.133 0.000 0.207 130 R C -0.667 175.536 176.300 -0.161 0.000 1.056 130 R CA 0.903 56.930 56.100 -0.121 0.000 1.016 130 R CB -0.122 30.137 30.300 -0.069 0.000 0.872 130 R HN 0.667 8.902 8.270 -0.058 0.000 0.471 131 T N -6.063 108.367 114.554 -0.206 0.000 3.094 131 T HA 0.095 4.325 4.350 -0.200 0.000 0.373 131 T C 0.161 174.701 174.700 -0.267 0.000 1.806 131 T CA -0.556 61.418 62.100 -0.210 0.000 1.107 131 T CB 0.229 68.998 68.868 -0.165 0.000 1.632 131 T HN -0.855 7.162 8.240 -0.237 0.081 0.488 132 T N 4.785 119.198 114.554 -0.236 0.000 2.653 132 T HA -0.456 3.723 4.350 -0.285 0.000 0.268 132 T C 1.831 176.360 174.700 -0.286 0.000 1.035 132 T CA 4.011 65.960 62.100 -0.253 0.000 1.154 132 T CB -0.074 68.681 68.868 -0.188 0.000 0.862 132 T HN 0.674 8.793 8.240 -0.201 0.000 0.441 133 D N 1.005 121.268 120.400 -0.227 0.000 2.170 133 D HA -0.398 4.138 4.640 -0.174 0.000 0.193 133 D C 1.705 177.832 176.300 -0.289 0.000 1.004 133 D CA 3.723 57.599 54.000 -0.206 0.000 0.860 133 D CB -0.583 40.126 40.800 -0.152 0.000 0.931 133 D HN -0.401 7.853 8.370 -0.193 0.000 0.448 134 D N -1.275 118.880 120.400 -0.407 0.000 2.123 134 D HA -0.250 4.122 4.640 -0.447 0.000 0.196 134 D C 0.792 176.457 176.300 -1.058 0.000 0.992 134 D CA 2.190 55.786 54.000 -0.674 0.000 0.833 134 D CB 0.336 40.679 40.800 -0.762 0.000 0.954 134 D HN -0.218 7.817 8.370 -0.359 0.120 0.455 135 L N 0.450 121.094 121.223 -0.966 0.000 2.583 135 L HA -0.039 3.459 4.340 -1.404 0.000 0.280 135 L C -1.452 175.237 176.870 -0.303 0.000 1.261 135 L CA 0.389 54.739 54.840 -0.816 0.000 1.164 135 L CB -1.261 40.486 42.059 -0.519 0.000 1.402 135 L HN -0.292 7.378 8.230 -0.743 0.114 0.443 136 T N 0.628 115.145 114.554 -0.061 0.000 2.893 136 T HA 0.303 4.649 4.350 -0.007 0.000 0.291 136 T C 0.438 175.248 174.700 0.183 0.000 1.028 136 T CA -2.645 59.489 62.100 0.057 0.000 0.995 136 T CB 3.203 72.097 68.868 0.042 0.000 1.051 136 T HN -0.295 7.959 8.240 0.048 0.015 0.470 137 E N 4.087 124.357 120.200 0.117 0.000 2.197 137 E HA -0.509 3.939 4.350 0.164 0.000 0.205 137 E C 1.091 177.736 176.600 0.075 0.000 1.029 137 E CA 4.502 60.974 56.400 0.120 0.000 0.828 137 E CB -0.323 29.435 29.700 0.097 0.000 0.737 137 E HN 0.748 9.152 8.360 0.074 0.000 0.464 138 T N 0.656 115.261 114.554 0.086 0.000 2.706 138 T HA -0.262 4.085 4.350 -0.005 0.000 0.255 138 T C 0.972 175.714 174.700 0.070 0.000 1.048 138 T CA 3.841 65.971 62.100 0.050 0.000 1.153 138 T CB -0.429 68.471 68.868 0.053 0.000 0.865 138 T HN -0.091 8.190 8.240 0.095 0.017 0.414 139 W N 3.271 124.529 121.300 -0.070 0.000 2.316 139 W HA -0.343 4.408 4.660 -0.094 -0.148 0.279 139 W C 1.331 177.782 176.519 -0.113 0.000 1.208 139 W CA 2.490 59.782 57.345 -0.088 0.000 1.182 139 W CB -0.187 29.228 29.460 -0.074 0.000 1.134 139 W HN -0.505 7.848 8.180 0.288 0.000 0.560 140 L N -1.057 120.227 121.223 0.102 0.000 2.071 140 L HA -0.192 3.745 4.340 -0.672 0.000 0.201 140 L C 1.514 178.204 176.870 -0.299 0.000 1.076 140 L CA 3.131 57.881 54.840 -0.151 0.000 0.755 140 L CB -0.619 41.596 42.059 0.259 0.000 0.915 140 L HN 0.250 8.600 8.230 0.296 0.057 0.445 141 K N -0.972 119.266 120.400 -0.269 0.000 2.281 141 K HA -0.405 3.707 4.320 -0.346 0.000 0.203 141 K C 2.432 178.952 176.600 -0.133 0.000 1.046 141 K CA 3.678 59.793 56.287 -0.287 0.000 0.938 141 K CB -0.287 32.002 32.500 -0.352 0.000 0.737 141 K HN -0.312 7.822 8.250 -0.193 0.000 0.458 142 E N -1.152 118.921 120.200 -0.211 0.000 2.047 142 E HA -0.378 3.901 4.350 -0.118 0.000 0.191 142 E C 1.798 178.225 176.600 -0.288 0.000 0.987 142 E CA 3.406 59.680 56.400 -0.210 0.000 0.799 142 E CB -0.134 29.428 29.700 -0.230 0.000 0.752 142 E HN 0.369 8.536 8.360 -0.239 0.050 0.449 143 K N -1.526 118.566 120.400 -0.512 0.000 2.097 143 K HA -0.217 3.774 4.320 -0.549 0.000 0.205 143 K C 2.783 179.252 176.600 -0.218 0.000 1.050 143 K CA 2.545 58.457 56.287 -0.624 0.000 0.938 143 K CB -0.179 31.414 32.500 -1.512 0.000 0.718 143 K HN -0.601 7.262 8.250 -0.645 0.000 0.442 144 L N -1.965 119.198 121.223 -0.099 0.000 2.023 144 L HA -0.302 4.100 4.340 0.104 0.000 0.205 144 L C 2.312 179.147 176.870 -0.057 0.000 1.073 144 L CA 2.157 57.019 54.840 0.037 0.000 0.745 144 L CB -0.307 41.845 42.059 0.156 0.000 0.900 144 L HN -0.708 7.407 8.230 -0.168 0.015 0.435 145 A N -1.445 121.354 122.820 -0.036 0.000 1.870 145 A HA -0.337 3.822 4.320 -0.268 0.000 0.219 145 A C 0.746 178.258 177.584 -0.120 0.000 1.286 145 A CA 2.544 54.516 52.037 -0.107 0.000 0.682 145 A CB 0.123 19.121 19.000 -0.004 0.000 0.844 145 A HN -0.043 8.140 8.150 0.056 0.000 0.460 146 S N -1.607 114.042 115.700 -0.085 0.000 2.828 146 S HA 0.015 4.450 4.470 -0.059 0.000 0.149 146 S C -1.157 173.405 174.600 -0.065 0.000 0.924 146 S CA 0.177 58.336 58.200 -0.067 0.000 1.044 146 S CB 0.276 63.439 63.200 -0.061 0.000 1.595 146 S HN -0.548 7.711 8.310 -0.086 0.000 0.454 147 G N 4.434 113.191 108.800 -0.072 0.000 2.880 147 G HA2 -0.265 3.638 3.960 -0.095 0.000 0.686 147 G HA3 -0.265 3.664 3.960 -0.052 0.000 0.686 147 G C -2.622 172.201 174.900 -0.128 0.000 1.505 147 G CA -0.863 44.185 45.100 -0.086 0.000 1.057 147 G HN -0.513 7.742 8.290 -0.059 0.000 0.599 148 P HA 0.009 4.309 4.420 -0.199 0.000 0.296 148 P C -0.953 176.292 177.300 -0.092 0.000 1.295 148 P CA -0.615 62.382 63.100 -0.172 0.000 0.754 148 P CB 0.804 32.378 31.700 -0.209 0.000 1.311 149 S N 0.318 115.977 115.700 -0.069 0.000 2.420 149 S HA 0.122 4.571 4.470 -0.035 0.000 0.313 149 S C -0.191 174.396 174.600 -0.021 0.000 1.079 149 S CA -0.008 58.170 58.200 -0.037 0.000 1.104 149 S CB -0.307 62.878 63.200 -0.026 0.000 0.969 149 S HN 0.010 8.274 8.310 -0.077 0.000 0.471 150 S N 2.873 118.563 115.700 -0.016 0.000 3.716 150 S HA -0.226 4.242 4.470 -0.004 0.000 0.741 150 S C 0.546 175.145 174.600 -0.001 0.000 1.683 150 S CA 0.028 58.225 58.200 -0.005 0.000 1.667 150 S CB 0.363 63.562 63.200 -0.000 0.000 0.373 150 S HN 0.180 8.479 8.310 -0.018 0.000 0.933 151 G N 0.000 108.805 108.800 0.008 0.000 5.446 151 G HA2 0.000 nan 3.960 nan 0.000 0.244 151 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 151 G CA 0.000 45.110 45.100 0.017 0.000 0.502 151 G HN 0.000 8.295 8.290 0.008 0.000 0.925