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 2nnz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGERGVEMRL RIRFESAECE VELYEEWAPE TVRAIADALP IKSTANRWGD DATA SEQUENCE EIYFTTQVAV EKEENSKDVV ELGDVAYWIP GKAICLFFGK TPISDDKIRP DATA SEQUENCE ASAVNVIGRI VNSMEGLKGV ADGESVVVER A 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 M HA 0.000 4.483 4.480 0.005 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 G N -0.026 108.777 108.800 0.005 0.000 2.207 2 G HA2 -0.208 3.754 3.960 0.005 0.000 0.216 2 G HA3 -0.208 3.752 3.960 0.001 0.000 0.216 2 G C -1.117 173.786 174.900 0.004 0.000 1.053 2 G CA 0.335 45.437 45.100 0.003 0.000 0.764 2 G HN 0.010 8.304 8.290 0.008 0.000 0.495 3 E N -1.925 118.279 120.200 0.007 0.000 2.585 3 E HA 0.175 4.527 4.350 0.004 0.000 0.206 3 E C -0.661 175.944 176.600 0.008 0.000 1.007 3 E CA -0.377 56.027 56.400 0.006 0.000 1.028 3 E CB 0.500 30.203 29.700 0.006 0.000 1.087 3 E HN 0.221 8.586 8.360 0.008 0.000 0.455 4 R N -2.503 118.004 120.500 0.012 0.000 3.444 4 R HA 0.321 4.668 4.340 0.012 0.000 0.255 4 R C -0.751 175.561 176.300 0.020 0.000 1.246 4 R CA -0.341 55.769 56.100 0.016 0.000 0.990 4 R CB 0.735 31.049 30.300 0.023 0.000 1.503 4 R HN -0.312 7.889 8.270 0.011 0.075 0.449 5 G N -0.640 108.180 108.800 0.032 0.000 4.234 5 G HA2 -0.067 3.915 3.960 0.037 0.000 0.206 5 G HA3 -0.067 4.001 3.960 0.032 -0.089 0.206 5 G C -0.564 174.385 174.900 0.081 0.000 1.204 5 G CA 0.213 45.338 45.100 0.042 0.000 0.998 5 G HN -0.032 8.280 8.290 0.037 0.000 0.417 6 V N 3.344 123.304 119.914 0.077 0.000 2.836 6 V HA 0.107 4.381 4.120 0.257 0.000 0.368 6 V C -1.360 174.846 176.094 0.187 0.000 1.452 6 V CA 0.051 62.435 62.300 0.139 0.000 1.586 6 V CB -0.894 30.907 31.823 -0.037 0.000 1.436 6 V HN 0.171 8.385 8.190 0.041 0.000 0.541 7 E N 2.384 122.682 120.200 0.164 0.000 4.126 7 E HA 0.120 4.574 4.350 0.173 0.000 0.198 7 E C -1.311 175.347 176.600 0.097 0.000 1.093 7 E CA -1.128 55.352 56.400 0.133 0.000 1.471 7 E CB 0.199 29.950 29.700 0.085 0.000 1.190 7 E HN -0.460 7.895 8.360 0.142 0.090 0.407 8 M N 3.152 122.812 119.600 0.100 0.000 2.131 8 M HA 0.110 4.620 4.480 0.051 0.000 0.345 8 M C -1.935 174.388 176.300 0.039 0.000 1.060 8 M CA -0.947 54.390 55.300 0.060 0.000 1.011 8 M CB 0.349 32.983 32.600 0.056 0.000 1.328 8 M HN -0.894 7.481 8.290 0.141 0.000 0.396 9 R N 2.720 123.242 120.500 0.037 0.000 2.540 9 R HA 0.410 4.859 4.340 0.013 -0.101 0.287 9 R C -1.598 174.722 176.300 0.033 0.000 0.980 9 R CA -0.859 55.257 56.100 0.027 0.000 0.966 9 R CB 1.518 31.836 30.300 0.031 0.000 1.106 9 R HN -0.135 8.161 8.270 0.043 0.000 0.480 10 L N -1.795 119.451 121.223 0.038 0.000 2.301 10 L HA 0.710 5.076 4.340 0.044 0.000 0.264 10 L C -1.514 175.389 176.870 0.055 0.000 1.016 10 L CA -1.772 53.097 54.840 0.049 0.000 0.821 10 L CB 3.445 45.541 42.059 0.063 0.000 1.346 10 L HN 0.771 9.021 8.230 0.033 0.000 0.429 11 R N -1.519 119.017 120.500 0.060 0.000 2.589 11 R HA 0.398 4.774 4.340 0.060 0.000 0.293 11 R C -2.003 174.352 176.300 0.091 0.000 0.963 11 R CA -1.849 54.289 56.100 0.063 0.000 0.905 11 R CB 3.639 33.967 30.300 0.047 0.000 1.144 11 R HN 0.543 8.734 8.270 0.059 0.114 0.459 12 I N 3.633 124.268 120.570 0.107 0.000 2.563 12 I HA 0.266 4.527 4.170 0.153 0.000 0.281 12 I C -2.435 173.794 176.117 0.186 0.000 1.110 12 I CA -0.334 61.067 61.300 0.168 0.000 1.073 12 I CB 2.596 40.740 38.000 0.240 0.000 1.215 12 I HN -0.146 8.117 8.210 0.087 0.000 0.460 13 R N 5.365 125.964 120.500 0.164 0.000 2.573 13 R HA 0.422 4.865 4.340 0.172 0.000 0.272 13 R C -2.013 174.467 176.300 0.301 0.000 1.009 13 R CA -1.467 54.737 56.100 0.174 0.000 1.059 13 R CB 2.275 32.616 30.300 0.067 0.000 1.112 13 R HN -0.356 7.976 8.270 0.103 0.000 0.517 14 F N -0.971 118.954 119.950 -0.041 0.000 2.569 14 F HA 0.378 4.866 4.527 -0.065 0.000 0.312 14 F C 0.898 176.672 175.800 -0.043 0.000 1.109 14 F CA -1.638 56.333 58.000 -0.048 0.000 0.919 14 F CB 4.147 43.126 39.000 -0.036 0.000 1.211 14 F HN 0.740 9.120 8.300 0.258 0.074 0.446 15 E N 5.521 125.719 120.200 -0.004 0.000 2.253 15 E HA -0.343 3.995 4.350 -0.021 0.000 0.202 15 E C 0.077 176.702 176.600 0.041 0.000 1.014 15 E CA 2.953 59.348 56.400 -0.007 0.000 0.823 15 E CB -0.184 29.486 29.700 -0.050 0.000 0.736 15 E HN 0.961 9.223 8.360 -0.163 0.000 0.478 16 S N -4.902 110.857 115.700 0.098 0.000 2.855 16 S HA 0.044 4.538 4.470 0.040 0.000 0.249 16 S C -1.271 173.369 174.600 0.066 0.000 1.033 16 S CA -0.564 57.678 58.200 0.069 0.000 1.038 16 S CB 0.516 63.752 63.200 0.059 0.000 0.960 16 S HN -0.102 8.270 8.310 0.172 0.040 0.548 17 A N 0.165 123.044 122.820 0.099 0.000 2.581 17 A HA 0.182 4.501 4.320 -0.001 0.000 0.294 17 A C -3.542 174.077 177.584 0.059 0.000 1.035 17 A CA 0.637 52.693 52.037 0.033 0.000 0.684 17 A CB 1.973 20.940 19.000 -0.054 0.000 1.282 17 A HN 0.222 8.324 8.150 0.146 0.135 0.417 18 E N -1.226 118.973 120.200 -0.002 0.000 2.356 18 E HA 0.608 4.993 4.350 0.057 0.000 0.275 18 E C -1.474 175.110 176.600 -0.027 0.000 0.904 18 E CA -1.420 54.989 56.400 0.015 0.000 0.757 18 E CB 3.624 33.339 29.700 0.024 0.000 1.232 18 E HN 0.207 8.546 8.360 -0.035 0.000 0.442 19 C N -1.543 117.753 119.300 -0.007 0.000 3.241 19 C HA 0.424 4.876 4.460 -0.014 0.000 0.348 19 C C -1.591 173.411 174.990 0.019 0.000 1.180 19 C CA -1.464 57.545 59.018 -0.016 0.000 1.273 19 C CB 3.450 31.151 27.740 -0.065 0.000 1.620 19 C HN -0.028 8.218 8.230 0.026 0.000 0.510 20 E N 0.135 120.350 120.200 0.026 0.000 2.235 20 E HA 0.405 4.780 4.350 0.042 0.000 0.265 20 E C -1.477 175.146 176.600 0.037 0.000 0.940 20 E CA -1.697 54.724 56.400 0.036 0.000 0.819 20 E CB 2.911 32.631 29.700 0.034 0.000 1.206 20 E HN 0.038 8.412 8.360 0.023 0.000 0.409 21 V N -1.847 118.087 119.914 0.033 0.000 2.969 21 V HA 0.688 4.986 4.120 0.018 -0.168 0.304 21 V C -2.630 173.462 176.094 -0.004 0.000 1.192 21 V CA -2.386 59.926 62.300 0.019 0.000 0.962 21 V CB 3.531 35.370 31.823 0.027 0.000 1.045 21 V HN -0.213 7.999 8.190 0.037 0.000 0.428 22 E N 5.289 125.457 120.200 -0.054 0.000 2.446 22 E HA 0.218 4.544 4.350 -0.041 0.000 0.251 22 E C -1.875 174.603 176.600 -0.204 0.000 1.087 22 E CA -1.560 54.777 56.400 -0.104 0.000 0.937 22 E CB 3.347 32.976 29.700 -0.119 0.000 1.254 22 E HN -0.197 8.125 8.360 -0.063 0.000 0.479 23 L N -3.286 117.786 121.223 -0.252 0.000 2.506 23 L HA 0.342 4.634 4.340 -0.314 -0.140 0.257 23 L C -2.380 174.402 176.870 -0.146 0.000 0.964 23 L CA -0.088 54.619 54.840 -0.222 0.000 0.836 23 L CB 3.634 45.696 42.059 0.006 0.000 1.384 23 L HN -0.103 8.027 8.230 -0.167 0.000 0.410 24 Y N -0.172 120.196 120.300 0.115 0.000 2.499 24 Y HA 0.400 4.992 4.550 0.071 0.000 0.347 24 Y C 1.037 177.005 175.900 0.114 0.000 0.987 24 Y CA -2.564 55.593 58.100 0.094 0.000 1.044 24 Y CB 2.455 40.963 38.460 0.081 0.000 1.245 24 Y HN 0.569 8.854 8.280 0.009 0.000 0.461 25 E N 2.135 122.483 120.200 0.247 0.000 2.455 25 E HA -0.443 3.974 4.350 0.113 0.000 0.202 25 E C 0.719 177.423 176.600 0.172 0.000 1.045 25 E CA 2.554 59.043 56.400 0.147 0.000 0.872 25 E CB -0.378 29.371 29.700 0.081 0.000 0.792 25 E HN 0.615 9.119 8.360 0.240 0.000 0.542 26 E N -2.237 118.097 120.200 0.223 0.000 2.233 26 E HA -0.350 4.090 4.350 0.150 0.000 0.199 26 E C 0.262 177.023 176.600 0.270 0.000 1.004 26 E CA 2.128 58.652 56.400 0.206 0.000 0.819 26 E CB -0.817 29.010 29.700 0.211 0.000 0.738 26 E HN 0.069 8.508 8.360 0.269 0.083 0.478 27 W N -0.112 121.240 121.300 0.086 0.000 2.501 27 W HA -0.190 4.518 4.660 0.080 0.000 0.309 27 W C -1.724 174.834 176.519 0.066 0.000 1.165 27 W CA 0.822 58.215 57.345 0.081 0.000 1.381 27 W CB 1.375 30.891 29.460 0.093 0.000 1.142 27 W HN -0.837 7.546 8.180 0.405 0.041 0.509 28 A N -5.016 117.778 122.820 -0.044 0.000 1.042 28 A HA 0.158 4.438 4.320 -0.067 0.000 0.198 28 A C -2.957 174.447 177.584 -0.300 0.000 0.907 28 A CA -0.688 51.226 52.037 -0.205 0.000 0.561 28 A CB -1.225 17.612 19.000 -0.271 0.000 0.427 28 A HN -0.479 7.699 8.150 0.046 0.000 0.322 29 P HA -0.359 3.991 4.420 -0.117 0.000 0.217 29 P C 0.926 178.109 177.300 -0.195 0.000 1.151 29 P CA 2.109 65.126 63.100 -0.137 0.000 0.849 29 P CB 0.516 32.173 31.700 -0.072 0.000 0.787 30 E N -2.418 117.657 120.200 -0.208 0.000 2.038 30 E HA -0.291 3.972 4.350 -0.145 0.000 0.195 30 E C 2.272 178.696 176.600 -0.294 0.000 1.000 30 E CA 3.629 59.910 56.400 -0.199 0.000 0.803 30 E CB -0.915 28.692 29.700 -0.155 0.000 0.750 30 E HN 0.388 8.612 8.360 -0.186 0.024 0.448 31 T N 1.818 116.067 114.554 -0.509 0.000 2.708 31 T HA -0.287 3.802 4.350 -0.435 0.000 0.266 31 T C 1.917 176.222 174.700 -0.659 0.000 1.037 31 T CA 3.141 64.806 62.100 -0.725 0.000 1.146 31 T CB -0.599 67.356 68.868 -1.522 0.000 0.865 31 T HN -0.518 7.389 8.240 -0.556 0.000 0.435 32 V N 1.837 121.373 119.914 -0.629 0.000 2.527 32 V HA -0.620 3.334 4.120 -0.276 0.000 0.255 32 V C 1.149 177.132 176.094 -0.185 0.000 1.081 32 V CA 4.360 66.471 62.300 -0.316 0.000 1.092 32 V CB -0.729 30.989 31.823 -0.176 0.000 0.673 32 V HN -0.108 7.661 8.190 -0.700 0.000 0.470 33 R N -0.885 119.503 120.500 -0.185 0.000 2.096 33 R HA -0.374 3.916 4.340 -0.083 0.000 0.235 33 R C 1.873 178.117 176.300 -0.092 0.000 1.127 33 R CA 3.213 59.245 56.100 -0.113 0.000 0.968 33 R CB -0.297 29.942 30.300 -0.103 0.000 0.861 33 R HN -0.598 7.378 8.270 -0.235 0.152 0.440 34 A N -0.434 122.314 122.820 -0.119 0.000 1.873 34 A HA -0.238 4.051 4.320 -0.052 0.000 0.215 34 A C 2.275 179.828 177.584 -0.051 0.000 1.186 34 A CA 3.092 55.083 52.037 -0.077 0.000 0.616 34 A CB -0.799 18.152 19.000 -0.082 0.000 0.823 34 A HN 0.071 8.000 8.150 -0.175 0.116 0.442 35 I N -2.373 118.157 120.570 -0.066 0.000 2.127 35 I HA -0.478 3.690 4.170 -0.003 0.000 0.241 35 I C 2.516 178.634 176.117 0.002 0.000 1.075 35 I CA 1.601 62.890 61.300 -0.017 0.000 1.334 35 I CB -1.975 36.028 38.000 0.006 0.000 1.040 35 I HN -0.816 7.325 8.210 -0.115 0.000 0.405 36 A N -1.198 121.615 122.820 -0.012 0.000 2.019 36 A HA -0.340 3.986 4.320 0.011 0.000 0.219 36 A C 1.683 179.266 177.584 -0.002 0.000 1.164 36 A CA 2.633 54.668 52.037 -0.002 0.000 0.644 36 A CB -0.567 18.426 19.000 -0.011 0.000 0.805 36 A HN -0.166 7.964 8.150 -0.033 0.000 0.449 37 D N -2.247 118.147 120.400 -0.010 0.000 2.224 37 D HA -0.184 4.453 4.640 -0.006 0.000 0.205 37 D C 0.599 176.902 176.300 0.006 0.000 0.965 37 D CA 2.095 56.092 54.000 -0.006 0.000 0.852 37 D CB 0.340 41.131 40.800 -0.014 0.000 0.947 37 D HN -0.319 7.893 8.370 -0.022 0.145 0.494 38 A N -0.673 122.157 122.820 0.016 0.000 3.163 38 A HA 0.166 4.502 4.320 0.027 0.000 0.283 38 A C -0.364 177.242 177.584 0.037 0.000 1.412 38 A CA -1.239 50.817 52.037 0.032 0.000 1.053 38 A CB -1.325 17.706 19.000 0.051 0.000 1.082 38 A HN -0.584 7.417 8.150 0.012 0.156 0.639 39 L N -0.277 120.960 121.223 0.024 0.000 2.341 39 L HA -0.047 4.312 4.340 0.032 0.000 0.185 39 L C -1.638 175.243 176.870 0.018 0.000 1.091 39 L CA -0.989 53.865 54.840 0.023 0.000 0.899 39 L CB -1.717 40.351 42.059 0.015 0.000 1.357 39 L HN -0.955 7.203 8.230 0.017 0.081 0.535 40 P HA -0.253 4.284 4.420 -0.009 -0.122 0.247 40 P C -1.368 175.925 177.300 -0.011 0.000 1.115 40 P CA 1.213 64.310 63.100 -0.005 0.000 0.799 40 P CB -0.818 30.878 31.700 -0.007 0.000 0.721 41 I N 3.814 124.371 120.570 -0.023 0.000 2.918 41 I HA 0.128 4.281 4.170 -0.027 0.000 0.301 41 I C -1.644 174.431 176.117 -0.071 0.000 1.312 41 I CA -1.156 60.126 61.300 -0.029 0.000 1.007 41 I CB 5.195 43.194 38.000 -0.001 0.000 1.281 41 I HN -0.149 8.043 8.210 -0.029 0.000 0.440 42 K N 3.858 124.213 120.400 -0.074 0.000 2.205 42 K HA 0.319 4.668 4.320 -0.155 -0.122 0.279 42 K C -0.588 175.934 176.600 -0.131 0.000 1.027 42 K CA 0.301 56.519 56.287 -0.116 0.000 0.932 42 K CB 0.936 33.382 32.500 -0.089 0.000 1.032 42 K HN 0.226 8.446 8.250 -0.051 0.000 0.466 43 S N 4.095 119.657 115.700 -0.231 0.000 2.541 43 S HA 0.354 4.764 4.470 -0.101 0.000 0.271 43 S C -1.962 172.473 174.600 -0.275 0.000 1.133 43 S CA -0.885 57.172 58.200 -0.238 0.000 0.876 43 S CB 3.050 66.010 63.200 -0.401 0.000 1.105 43 S HN 0.950 8.999 8.310 -0.288 0.089 0.470 44 T N 2.337 116.817 114.554 -0.122 0.000 2.767 44 T HA 0.135 4.379 4.350 -0.176 0.000 0.284 44 T C -1.318 173.374 174.700 -0.013 0.000 0.973 44 T CA -0.070 61.972 62.100 -0.098 0.000 0.996 44 T CB 1.006 69.855 68.868 -0.032 0.000 0.927 44 T HN 0.368 8.590 8.240 -0.030 0.000 0.456 45 A N 5.890 128.671 122.820 -0.065 0.000 2.363 45 A HA -0.009 4.484 4.320 0.289 0.000 0.270 45 A C -1.829 175.799 177.584 0.073 0.000 1.121 45 A CA -0.456 51.650 52.037 0.114 0.000 0.800 45 A CB 0.999 20.102 19.000 0.171 0.000 1.052 45 A HN 0.445 8.486 8.150 -0.183 0.000 0.493 46 N N 3.091 121.796 118.700 0.007 0.000 2.408 46 N HA 0.242 4.962 4.740 -0.032 0.000 0.280 46 N C -1.200 174.238 175.510 -0.120 0.000 1.002 46 N CA -1.460 51.513 53.050 -0.128 0.000 0.907 46 N CB 2.097 40.359 38.487 -0.376 0.000 1.161 46 N HN -0.197 8.201 8.380 0.031 0.000 0.488 47 R N 3.356 123.857 120.500 0.003 0.000 2.357 47 R HA -0.002 4.377 4.340 0.065 0.000 0.296 47 R C -1.339 175.053 176.300 0.154 0.000 1.052 47 R CA 0.270 56.407 56.100 0.061 0.000 0.988 47 R CB 1.139 31.470 30.300 0.052 0.000 1.025 47 R HN 0.362 8.644 8.270 0.020 0.000 0.469 48 W N 5.074 126.356 121.300 -0.030 0.000 3.296 48 W HA 0.092 4.777 4.660 0.042 0.000 0.314 48 W C -1.725 174.818 176.519 0.039 0.000 1.238 48 W CA -0.712 56.653 57.345 0.033 0.000 1.193 48 W CB 3.463 32.990 29.460 0.111 0.000 1.383 48 W HN 0.177 8.478 8.180 0.202 0.000 0.545 49 G N 4.810 113.464 108.800 -0.243 0.000 2.349 49 G HA2 -0.403 3.515 3.960 -0.071 0.000 0.279 49 G HA3 -0.403 3.485 3.960 -0.120 0.000 0.279 49 G C -1.010 174.015 174.900 0.208 0.000 0.739 49 G CA 1.357 46.435 45.100 -0.037 0.000 1.132 49 G HN 0.415 8.118 8.290 -0.979 0.000 0.306 50 D N -1.086 119.394 120.400 0.133 0.000 2.782 50 D HA -0.539 4.164 4.640 0.105 0.000 0.231 50 D C -1.370 175.044 176.300 0.190 0.000 1.163 50 D CA 1.543 55.630 54.000 0.146 0.000 0.680 50 D CB -1.739 39.147 40.800 0.143 0.000 1.062 50 D HN 0.300 8.714 8.370 0.074 0.000 0.425 51 E N -4.130 116.211 120.200 0.235 0.000 2.331 51 E HA 0.456 4.859 4.350 0.088 0.000 0.275 51 E C -2.859 173.828 176.600 0.146 0.000 0.895 51 E CA -1.444 55.074 56.400 0.197 0.000 0.753 51 E CB 4.666 34.537 29.700 0.285 0.000 1.216 51 E HN 0.084 8.449 8.360 0.258 0.150 0.434 52 I N 2.925 123.509 120.570 0.023 0.000 2.512 52 I HA 0.471 4.788 4.170 -0.030 -0.166 0.287 52 I C -2.303 173.828 176.117 0.023 0.000 1.069 52 I CA -1.140 60.158 61.300 -0.003 0.000 1.056 52 I CB 3.728 41.717 38.000 -0.019 0.000 1.229 52 I HN 0.368 8.541 8.210 -0.062 0.000 0.429 53 Y N 4.718 125.068 120.300 0.084 0.000 2.373 53 Y HA 1.154 5.890 4.550 -0.137 -0.268 0.336 53 Y C -1.996 173.979 175.900 0.126 0.000 0.979 53 Y CA -3.347 54.764 58.100 0.019 0.000 1.080 53 Y CB 2.205 40.722 38.460 0.094 0.000 1.190 53 Y HN -0.292 7.710 8.280 -0.463 0.000 0.446 54 F N 1.785 121.890 119.950 0.259 0.000 2.576 54 F HA 0.624 5.249 4.527 0.162 0.000 0.313 54 F C -1.491 174.413 175.800 0.174 0.000 1.078 54 F CA -2.237 55.870 58.000 0.179 0.000 0.921 54 F CB 2.676 41.751 39.000 0.125 0.000 1.232 54 F HN -0.298 7.759 8.300 -0.405 0.000 0.459 55 T N 0.923 115.735 114.554 0.430 0.000 2.909 55 T HA 0.319 4.812 4.350 0.238 0.000 0.286 55 T C 0.488 175.396 174.700 0.346 0.000 1.002 55 T CA -0.150 62.129 62.100 0.298 0.000 1.074 55 T CB 1.289 70.259 68.868 0.169 0.000 0.984 55 T HN 0.533 9.000 8.240 0.378 0.000 0.495 56 T N 1.507 116.226 114.554 0.276 0.000 3.084 56 T HA 0.277 4.734 4.350 0.179 0.000 0.270 56 T C -0.324 174.447 174.700 0.117 0.000 1.008 56 T CA -1.150 61.076 62.100 0.211 0.000 0.900 56 T CB 0.781 69.805 68.868 0.261 0.000 1.084 56 T HN 0.606 8.984 8.240 0.230 0.000 0.538 57 Q N -3.927 115.934 119.800 0.102 0.000 2.340 57 Q HA -0.286 4.088 4.340 0.058 0.000 0.174 57 Q C -1.348 174.688 176.000 0.059 0.000 0.585 57 Q CA 1.383 57.225 55.803 0.065 0.000 1.358 57 Q CB -1.481 27.285 28.738 0.046 0.000 1.286 57 Q HN 0.155 8.441 8.270 0.119 0.055 0.940 58 V N 0.644 120.603 119.914 0.074 0.000 2.427 58 V HA -0.013 4.134 4.120 0.044 0.000 0.268 58 V C -1.378 174.758 176.094 0.070 0.000 1.046 58 V CA -0.567 61.769 62.300 0.060 0.000 0.970 58 V CB 0.468 32.324 31.823 0.055 0.000 1.001 58 V HN -0.421 7.734 8.190 0.097 0.093 0.476 59 A N 10.126 132.978 122.820 0.055 0.000 2.582 59 A HA 0.257 4.626 4.320 0.082 0.000 0.336 59 A C -1.442 176.185 177.584 0.071 0.000 1.445 59 A CA -0.854 51.221 52.037 0.063 0.000 0.997 59 A CB -0.337 18.687 19.000 0.041 0.000 1.148 59 A HN 0.410 8.585 8.150 0.041 0.000 0.514 60 V N 3.721 123.704 119.914 0.115 0.000 2.349 60 V HA 0.259 4.427 4.120 0.080 0.000 0.284 60 V C -2.027 174.208 176.094 0.236 0.000 1.014 60 V CA -0.712 61.664 62.300 0.127 0.000 0.826 60 V CB 1.341 33.208 31.823 0.073 0.000 1.009 60 V HN 0.106 8.388 8.190 0.154 0.000 0.431 61 E N 7.083 127.386 120.200 0.172 0.000 2.272 61 E HA 0.282 4.803 4.350 0.285 0.000 0.269 61 E C -1.565 175.128 176.600 0.154 0.000 0.877 61 E CA -0.698 55.815 56.400 0.189 0.000 0.755 61 E CB 2.823 32.589 29.700 0.109 0.000 1.192 61 E HN 0.243 8.672 8.360 0.114 0.000 0.422 62 K N 3.374 123.889 120.400 0.192 0.000 2.607 62 K HA 0.063 4.444 4.320 0.103 0.000 0.287 62 K C -2.011 174.685 176.600 0.159 0.000 0.996 62 K CA -0.365 56.012 56.287 0.150 0.000 0.876 62 K CB 2.344 34.928 32.500 0.140 0.000 1.496 62 K HN 0.180 8.579 8.250 0.248 0.000 0.415 63 E N 2.709 122.977 120.200 0.114 0.000 1.993 63 E HA 0.116 4.529 4.350 0.103 0.000 0.271 63 E C -1.233 175.437 176.600 0.116 0.000 1.008 63 E CA 0.204 56.665 56.400 0.101 0.000 0.814 63 E CB -0.295 29.444 29.700 0.064 0.000 1.098 63 E HN 0.291 8.706 8.360 0.091 0.000 0.407 64 E N 6.298 126.594 120.200 0.159 0.000 2.401 64 E HA -0.041 4.383 4.350 0.122 0.000 0.283 64 E C -1.257 175.465 176.600 0.203 0.000 1.053 64 E CA 0.012 56.517 56.400 0.174 0.000 0.842 64 E CB 1.363 31.183 29.700 0.200 0.000 1.222 64 E HN -0.273 8.190 8.360 0.172 0.000 0.429 65 N N 1.307 120.101 118.700 0.157 0.000 3.797 65 N HA -0.394 4.405 4.740 0.099 0.000 0.211 65 N C -0.248 175.282 175.510 0.033 0.000 0.241 65 N CA 2.166 55.287 53.050 0.117 0.000 2.596 65 N CB -0.588 38.014 38.487 0.192 0.000 1.344 65 N HN 0.402 8.861 8.380 0.132 0.000 0.365 66 S N 3.370 119.064 115.700 -0.010 0.000 3.461 66 S HA -0.351 4.047 4.470 -0.120 0.000 0.283 66 S C -0.796 173.763 174.600 -0.069 0.000 0.830 66 S CA 1.666 59.831 58.200 -0.059 0.000 1.374 66 S CB -0.943 62.249 63.200 -0.013 0.000 1.264 66 S HN -0.059 8.227 8.310 -0.001 0.024 0.466 67 K N 2.552 122.889 120.400 -0.106 0.000 2.095 67 K HA 0.303 4.575 4.320 -0.079 0.000 0.252 67 K C -0.282 176.229 176.600 -0.148 0.000 0.977 67 K CA -1.244 54.979 56.287 -0.106 0.000 0.900 67 K CB 1.426 33.866 32.500 -0.100 0.000 1.060 67 K HN -0.046 8.016 8.250 -0.138 0.105 0.449 68 D N -2.170 118.145 120.400 -0.143 0.000 2.500 68 D HA -0.010 4.500 4.640 -0.217 0.000 0.217 68 D C -1.388 174.795 176.300 -0.195 0.000 1.159 68 D CA 0.520 54.415 54.000 -0.176 0.000 0.828 68 D CB 0.887 41.606 40.800 -0.134 0.000 1.039 68 D HN 0.308 8.608 8.370 -0.116 0.000 0.512 69 V N -0.576 119.232 119.914 -0.176 0.000 2.735 69 V HA 0.208 4.206 4.120 -0.204 0.000 0.310 69 V C -2.339 173.638 176.094 -0.195 0.000 1.061 69 V CA -1.881 60.312 62.300 -0.178 0.000 0.913 69 V CB 1.743 33.492 31.823 -0.123 0.000 1.005 69 V HN -0.756 7.343 8.190 -0.152 0.000 0.428 70 V N 2.335 122.113 119.914 -0.227 0.000 3.204 70 V HA 0.359 4.384 4.120 -0.159 0.000 0.298 70 V C -2.074 173.905 176.094 -0.193 0.000 1.328 70 V CA -1.627 60.541 62.300 -0.220 0.000 1.035 70 V CB 2.980 34.614 31.823 -0.315 0.000 1.095 70 V HN 0.227 8.277 8.190 -0.233 0.000 0.442 71 E N 1.208 121.323 120.200 -0.143 0.000 2.248 71 E HA 0.275 4.553 4.350 -0.121 0.000 0.272 71 E C -0.848 175.675 176.600 -0.128 0.000 1.008 71 E CA -1.664 54.665 56.400 -0.119 0.000 0.856 71 E CB 1.630 31.280 29.700 -0.083 0.000 1.120 71 E HN -0.141 8.302 8.360 -0.122 -0.156 0.397 72 L N 3.064 124.208 121.223 -0.131 0.000 2.678 72 L HA -0.497 3.743 4.340 -0.167 0.000 0.285 72 L C 0.588 177.346 176.870 -0.187 0.000 1.233 72 L CA 2.057 56.796 54.840 -0.169 0.000 0.920 72 L CB -0.000 41.954 42.059 -0.175 0.000 1.176 72 L HN 0.458 8.617 8.230 -0.118 0.000 0.495 73 G N 3.855 112.520 108.800 -0.225 0.000 2.307 73 G HA2 -0.399 3.373 3.960 -0.313 0.000 0.210 73 G HA3 -0.399 3.473 3.960 -0.147 0.000 0.210 73 G C -1.360 173.531 174.900 -0.016 0.000 1.005 73 G CA -0.231 44.762 45.100 -0.179 0.000 0.634 73 G HN 0.418 8.572 8.290 -0.225 0.000 0.496 74 D N 0.950 121.352 120.400 0.003 0.000 2.329 74 D HA 0.508 5.179 4.640 0.052 0.000 0.246 74 D C -0.011 176.408 176.300 0.199 0.000 1.111 74 D CA -0.630 53.402 54.000 0.054 0.000 0.941 74 D CB 0.846 41.643 40.800 -0.004 0.000 1.169 74 D HN -0.581 7.699 8.370 -0.045 0.062 0.441 75 V N -1.617 118.408 119.914 0.186 0.000 2.769 75 V HA 0.078 4.483 4.120 0.476 0.000 0.312 75 V C -1.859 174.393 176.094 0.263 0.000 1.058 75 V CA -1.322 61.140 62.300 0.271 0.000 0.952 75 V CB 2.650 34.539 31.823 0.110 0.000 1.019 75 V HN 0.510 8.650 8.190 0.100 0.109 0.445 76 A N 1.650 124.706 122.820 0.393 0.000 2.594 76 A HA 0.456 4.997 4.320 0.102 -0.160 0.295 76 A C -3.049 174.625 177.584 0.149 0.000 1.071 76 A CA -1.109 51.071 52.037 0.239 0.000 0.685 76 A CB 3.787 22.901 19.000 0.190 0.000 1.285 76 A HN -0.254 8.125 8.150 0.383 0.000 0.405 77 Y N 0.760 120.988 120.300 -0.120 0.000 2.330 77 Y HA 0.244 4.752 4.550 -0.071 0.000 0.336 77 Y C -2.304 173.553 175.900 -0.072 0.000 1.036 77 Y CA -1.985 56.032 58.100 -0.137 0.000 1.125 77 Y CB 2.856 41.164 38.460 -0.252 0.000 1.194 77 Y HN 0.408 8.576 8.280 -0.025 0.096 0.469 78 W N 8.946 129.813 121.300 -0.721 0.000 2.605 78 W HA 0.112 4.444 4.660 -0.547 0.000 0.327 78 W C -0.500 175.314 176.519 -1.175 0.000 1.332 78 W CA -0.619 56.291 57.345 -0.726 0.000 1.403 78 W CB -0.049 29.165 29.460 -0.409 0.000 1.452 78 W HN 0.737 8.790 8.180 -0.069 0.086 0.503 79 I N 8.343 128.576 120.570 -0.562 0.000 2.094 79 I HA -0.223 3.532 4.170 -0.691 0.000 0.234 79 I C -1.388 174.576 176.117 -0.255 0.000 1.063 79 I CA 4.573 65.607 61.300 -0.443 0.000 1.328 79 I CB -1.846 36.071 38.000 -0.139 0.000 1.058 79 I HN -0.172 7.871 8.210 -0.278 0.000 0.400 80 P HA -0.127 4.400 4.420 -0.189 -0.220 0.254 80 P C -0.696 176.177 177.300 -0.712 0.000 1.467 80 P CA 1.134 64.058 63.100 -0.293 0.000 1.281 80 P CB -1.681 29.949 31.700 -0.115 0.000 1.754 81 G N 1.374 109.864 108.800 -0.517 0.000 2.613 81 G HA2 -0.184 3.524 3.960 -0.419 0.000 0.199 81 G HA3 -0.184 3.205 3.960 -0.952 0.000 0.199 81 G C -1.145 173.581 174.900 -0.290 0.000 0.991 81 G CA -0.038 44.723 45.100 -0.565 0.000 0.756 81 G HN 0.125 8.214 8.290 -0.299 0.021 0.515 82 K N -3.829 116.492 120.400 -0.132 0.000 3.035 82 K HA -0.558 4.122 4.320 0.600 0.000 0.262 82 K C -1.748 174.998 176.600 0.242 0.000 1.024 82 K CA 0.719 57.147 56.287 0.235 0.000 0.748 82 K CB -3.286 29.324 32.500 0.183 0.000 1.247 82 K HN 0.238 8.241 8.250 -0.212 0.120 0.482 83 A N -4.726 118.139 122.820 0.075 0.000 2.355 83 A HA 0.558 4.933 4.320 0.091 0.000 0.317 83 A C -1.566 176.097 177.584 0.132 0.000 1.094 83 A CA -2.115 49.970 52.037 0.079 0.000 0.764 83 A CB 3.022 22.022 19.000 -0.001 0.000 1.230 83 A HN -0.767 7.290 8.150 -0.133 0.013 0.448 84 I N -0.694 119.849 120.570 -0.046 0.000 2.532 84 I HA 0.103 4.342 4.170 0.115 0.000 0.292 84 I C -0.798 175.186 176.117 -0.222 0.000 1.014 84 I CA -0.303 60.937 61.300 -0.100 0.000 1.340 84 I CB 0.780 38.641 38.000 -0.231 0.000 1.422 84 I HN -0.355 7.710 8.210 -0.243 0.000 0.528 85 C N 2.140 121.307 119.300 -0.222 0.000 2.686 85 C HA 0.976 5.570 4.460 -0.268 -0.295 0.318 85 C C -0.893 173.623 174.990 -0.789 0.000 1.160 85 C CA -1.667 57.121 59.018 -0.385 0.000 1.396 85 C CB 3.126 30.678 27.740 -0.314 0.000 1.924 85 C HN -0.129 8.000 8.230 -0.168 0.000 0.471 86 L N 0.737 121.577 121.223 -0.638 0.000 2.439 86 L HA 0.145 4.171 4.340 -0.522 0.000 0.259 86 L C -1.728 174.643 176.870 -0.831 0.000 1.129 86 L CA -0.059 54.428 54.840 -0.589 0.000 0.803 86 L CB 2.191 44.094 42.059 -0.260 0.000 1.161 86 L HN -0.240 7.746 8.230 -0.407 0.000 0.462 87 F N -1.297 118.715 119.950 0.104 0.000 2.612 87 F HA 0.250 4.819 4.527 0.070 0.000 0.332 87 F C -0.856 175.053 175.800 0.183 0.000 1.167 87 F CA -0.834 57.217 58.000 0.085 0.000 0.970 87 F CB 2.100 41.091 39.000 -0.014 0.000 1.234 87 F HN -0.087 8.226 8.300 0.022 0.000 0.453 88 F N 3.426 123.453 119.950 0.128 0.000 2.656 88 F HA 0.133 4.703 4.527 0.071 0.000 0.363 88 F C -1.386 174.450 175.800 0.060 0.000 1.313 88 F CA 0.297 58.337 58.000 0.068 0.000 1.089 88 F CB 2.060 41.071 39.000 0.019 0.000 1.247 88 F HN 0.102 8.610 8.300 0.347 0.000 0.509 89 G N -1.479 107.416 108.800 0.159 0.000 2.398 89 G HA2 -0.041 3.954 3.960 0.059 0.000 0.251 89 G HA3 -0.041 3.996 3.960 0.129 0.000 0.251 89 G C -1.419 173.546 174.900 0.108 0.000 1.277 89 G CA -0.234 44.932 45.100 0.110 0.000 0.927 89 G HN -0.708 7.685 8.290 0.172 0.000 0.477 90 K N 0.857 121.316 120.400 0.099 0.000 2.191 90 K HA -0.128 4.232 4.320 0.067 0.000 0.244 90 K C -0.812 175.884 176.600 0.159 0.000 1.083 90 K CA 0.425 56.773 56.287 0.102 0.000 0.800 90 K CB 0.801 33.358 32.500 0.095 0.000 1.088 90 K HN -0.126 8.353 8.250 0.089 -0.175 0.525 91 T N -6.204 108.455 114.554 0.174 0.000 2.665 91 T HA 0.395 4.924 4.350 0.299 0.000 0.303 91 T C -1.783 173.099 174.700 0.303 0.000 1.334 91 T CA -2.472 59.755 62.100 0.213 0.000 1.011 91 T CB 1.420 70.331 68.868 0.071 0.000 1.573 91 T HN -0.213 8.114 8.240 0.145 0.000 0.492 92 P HA -0.170 4.729 4.420 0.798 0.000 0.218 92 P C -0.871 176.567 177.300 0.230 0.000 1.147 92 P CA 2.977 66.257 63.100 0.301 0.000 0.827 92 P CB 0.120 31.756 31.700 -0.107 0.000 0.778 93 I N -5.115 115.522 120.570 0.111 0.000 2.867 93 I HA 0.187 4.412 4.170 0.093 0.000 0.282 93 I C -0.719 175.423 176.117 0.042 0.000 1.437 93 I CA -1.282 60.059 61.300 0.068 0.000 0.918 93 I CB 0.137 38.150 38.000 0.021 0.000 1.612 93 I HN -0.786 7.415 8.210 0.072 0.052 0.592 94 S N 4.011 119.749 115.700 0.063 0.000 2.380 94 S HA -0.235 4.386 4.470 0.027 -0.135 0.213 94 S C 0.725 175.334 174.600 0.015 0.000 1.037 94 S CA 2.701 60.923 58.200 0.037 0.000 1.034 94 S CB 0.499 63.727 63.200 0.047 0.000 1.022 94 S HN -0.410 7.957 8.310 0.095 0.000 0.418 95 D N -0.925 119.486 120.400 0.018 0.000 4.543 95 D HA -0.336 4.310 4.640 0.010 0.000 0.195 95 D C 0.181 176.481 176.300 0.000 0.000 0.625 95 D CA 2.860 56.864 54.000 0.008 0.000 1.383 95 D CB -0.642 40.160 40.800 0.004 0.000 0.867 95 D HN 0.147 8.533 8.370 0.026 0.000 0.458 96 D N -0.557 119.838 120.400 -0.007 0.000 2.482 96 D HA 0.141 4.775 4.640 -0.009 0.000 0.251 96 D C 0.378 176.667 176.300 -0.019 0.000 1.073 96 D CA 0.903 54.895 54.000 -0.012 0.000 0.892 96 D CB 1.134 41.925 40.800 -0.014 0.000 1.202 96 D HN -0.010 8.354 8.370 -0.009 0.000 0.496 97 K N -1.178 119.206 120.400 -0.026 0.000 2.082 97 K HA 0.279 4.576 4.320 -0.039 0.000 0.242 97 K C -2.008 174.567 176.600 -0.042 0.000 1.070 97 K CA -1.620 54.643 56.287 -0.039 0.000 0.892 97 K CB 3.367 35.836 32.500 -0.052 0.000 1.417 97 K HN -0.629 7.607 8.250 -0.023 0.000 0.541 98 I N 0.465 120.994 120.570 -0.069 0.000 2.382 98 I HA 0.213 4.357 4.170 -0.042 0.000 0.285 98 I C -1.310 174.729 176.117 -0.130 0.000 1.007 98 I CA -0.788 60.464 61.300 -0.080 0.000 1.142 98 I CB 0.919 38.862 38.000 -0.095 0.000 1.289 98 I HN 0.307 8.467 8.210 -0.083 0.000 0.453 99 R N 7.138 127.572 120.500 -0.110 0.000 2.278 99 R HA 0.594 4.822 4.340 -0.187 0.000 0.322 99 R C -1.269 174.913 176.300 -0.197 0.000 1.058 99 R CA -3.653 52.355 56.100 -0.154 0.000 0.991 99 R CB 0.770 31.004 30.300 -0.111 0.000 1.140 99 R HN 0.346 8.577 8.270 -0.066 0.000 0.518 100 P HA -0.064 4.251 4.420 -0.175 0.000 0.220 100 P C -1.233 175.758 177.300 -0.514 0.000 1.152 100 P CA 0.354 63.263 63.100 -0.319 0.000 0.812 100 P CB 0.763 32.182 31.700 -0.469 0.000 0.792 101 A N -4.919 117.627 122.820 -0.456 0.000 2.696 101 A HA 0.128 4.180 4.320 -0.447 0.000 0.296 101 A C -2.167 175.260 177.584 -0.261 0.000 1.043 101 A CA -0.325 51.421 52.037 -0.484 0.000 0.574 101 A CB 0.614 19.088 19.000 -0.877 0.000 1.509 101 A HN -0.727 7.187 8.150 -0.358 0.021 0.670 102 S N -1.989 113.616 115.700 -0.159 0.000 2.540 102 S HA 0.070 4.477 4.470 -0.104 0.000 0.222 102 S C -1.001 173.558 174.600 -0.069 0.000 1.008 102 S CA 0.839 58.987 58.200 -0.088 0.000 0.939 102 S CB 0.920 64.100 63.200 -0.033 0.000 0.865 102 S HN 0.276 8.512 8.310 -0.122 0.000 0.499 103 A N -0.322 122.451 122.820 -0.077 0.000 3.068 103 A HA 0.160 4.434 4.320 -0.077 0.000 0.269 103 A C -1.922 175.607 177.584 -0.092 0.000 1.259 103 A CA -0.208 51.793 52.037 -0.060 0.000 0.938 103 A CB 0.362 19.358 19.000 -0.006 0.000 1.433 103 A HN -0.497 7.586 8.150 -0.112 0.000 0.664 104 V N -1.423 118.382 119.914 -0.182 0.000 2.628 104 V HA 0.615 4.632 4.120 -0.256 -0.051 0.306 104 V C -1.873 174.066 176.094 -0.258 0.000 1.045 104 V CA -3.052 59.100 62.300 -0.247 0.000 0.905 104 V CB 2.498 34.142 31.823 -0.299 0.000 0.997 104 V HN 0.496 8.473 8.190 -0.194 0.096 0.436 105 N N 5.023 123.499 118.700 -0.373 0.000 2.513 105 N HA 0.136 4.704 4.740 -0.287 0.000 0.274 105 N C -1.142 174.223 175.510 -0.241 0.000 1.189 105 N CA -0.978 51.823 53.050 -0.415 0.000 0.975 105 N CB 1.317 39.179 38.487 -1.042 0.000 1.157 105 N HN -0.091 8.003 8.380 -0.477 0.000 0.465 106 V N -0.738 119.102 119.914 -0.124 0.000 2.338 106 V HA 0.019 4.250 4.120 -0.020 -0.123 0.255 106 V C -0.532 175.578 176.094 0.026 0.000 1.082 106 V CA -0.388 61.895 62.300 -0.028 0.000 0.951 106 V CB -0.863 30.961 31.823 0.003 0.000 1.102 106 V HN 0.381 8.509 8.190 -0.104 0.000 0.489 107 I N 5.650 126.240 120.570 0.033 0.000 3.684 107 I HA -0.081 4.193 4.170 0.174 0.000 0.308 107 I C -0.415 175.701 176.117 -0.002 0.000 1.263 107 I CA -0.495 60.856 61.300 0.085 0.000 1.174 107 I CB -0.893 37.175 38.000 0.113 0.000 1.021 107 I HN -0.189 8.039 8.210 0.031 0.000 0.451 108 G N -1.733 107.032 108.800 -0.058 0.000 2.384 108 G HA2 -0.260 3.499 3.960 -0.335 0.000 0.200 108 G HA3 -0.260 3.830 3.960 -0.264 -0.289 0.200 108 G C -2.813 172.045 174.900 -0.070 0.000 1.205 108 G CA -0.438 44.545 45.100 -0.196 0.000 1.116 108 G HN -0.723 7.444 8.290 -0.009 0.118 0.547 109 R N -1.300 119.159 120.500 -0.068 0.000 2.733 109 R HA 0.165 4.630 4.340 0.052 -0.094 0.272 109 R C -1.836 174.483 176.300 0.031 0.000 1.029 109 R CA -1.137 54.972 56.100 0.015 0.000 0.888 109 R CB 4.035 34.351 30.300 0.027 0.000 1.251 109 R HN -0.106 8.084 8.270 -0.134 0.000 0.464 110 I N 1.508 122.124 120.570 0.078 0.000 2.301 110 I HA 0.191 4.587 4.170 0.066 -0.187 0.292 110 I C 0.275 176.444 176.117 0.088 0.000 1.046 110 I CA 0.626 61.982 61.300 0.093 0.000 1.282 110 I CB -0.630 37.467 38.000 0.162 0.000 1.409 110 I HN -0.333 7.936 8.210 0.097 0.000 0.484 111 V N 2.989 122.942 119.914 0.066 0.000 3.355 111 V HA 0.110 4.271 4.120 0.068 0.000 0.210 111 V C -0.120 176.010 176.094 0.059 0.000 1.157 111 V CA 0.742 63.080 62.300 0.063 0.000 1.336 111 V CB 1.154 33.013 31.823 0.059 0.000 1.317 111 V HN -0.093 8.129 8.190 0.054 0.000 0.503 112 N N -1.320 117.410 118.700 0.049 0.000 2.814 112 N HA -0.178 4.587 4.740 0.042 0.000 0.304 112 N C -0.689 174.844 175.510 0.039 0.000 1.211 112 N CA 0.946 54.021 53.050 0.042 0.000 1.158 112 N CB -1.441 37.068 38.487 0.037 0.000 1.458 112 N HN 0.027 8.436 8.380 0.048 0.000 0.519 113 S N 0.026 115.752 115.700 0.044 0.000 6.612 113 S HA -0.002 4.481 4.470 0.021 0.000 0.085 113 S C -0.992 173.632 174.600 0.040 0.000 1.265 113 S CA 0.718 58.937 58.200 0.032 0.000 1.330 113 S CB 1.098 64.313 63.200 0.024 0.000 1.817 113 S HN 0.104 8.407 8.310 0.053 0.039 0.551 114 M N -0.488 119.161 119.600 0.082 0.000 2.393 114 M HA -0.380 4.273 4.480 0.290 0.000 0.201 114 M C -1.850 174.472 176.300 0.037 0.000 0.403 114 M CA 0.854 56.244 55.300 0.151 0.000 0.471 114 M CB -0.586 32.096 32.600 0.136 0.000 1.669 114 M HN 0.109 8.457 8.290 0.096 0.000 0.864 115 E N -0.542 119.597 120.200 -0.102 0.000 2.349 115 E HA 0.015 4.280 4.350 -0.141 0.000 0.265 115 E C 0.758 177.029 176.600 -0.548 0.000 1.064 115 E CA 0.553 56.820 56.400 -0.221 0.000 0.886 115 E CB 0.978 30.575 29.700 -0.172 0.000 1.036 115 E HN -0.482 7.820 8.360 -0.067 0.018 0.413 116 G N 3.995 112.539 108.800 -0.428 0.000 3.709 116 G HA2 0.162 3.524 3.960 -0.995 0.000 0.272 116 G HA3 0.162 3.942 3.960 -0.298 0.000 0.272 116 G C 0.212 174.865 174.900 -0.411 0.000 1.259 116 G CA -0.287 44.495 45.100 -0.530 0.000 1.512 116 G HN 0.441 8.579 8.290 -0.253 0.000 0.625 117 L N 1.160 122.109 121.223 -0.457 0.000 2.103 117 L HA -0.402 3.772 4.340 -0.277 0.000 0.215 117 L C 0.474 177.175 176.870 -0.281 0.000 1.080 117 L CA 2.783 57.409 54.840 -0.356 0.000 0.764 117 L CB 0.242 42.040 42.059 -0.434 0.000 0.890 117 L HN -0.721 7.086 8.230 -0.555 0.091 0.435 118 K N -4.686 115.556 120.400 -0.263 0.000 2.304 118 K HA -0.378 3.886 4.320 -0.093 0.000 0.204 118 K C 1.696 178.255 176.600 -0.069 0.000 1.044 118 K CA 1.946 58.167 56.287 -0.109 0.000 0.932 118 K CB -1.373 31.127 32.500 0.001 0.000 0.735 118 K HN 0.091 8.085 8.250 -0.390 0.022 0.468 119 G N -1.433 107.314 108.800 -0.089 0.000 3.496 119 G HA2 0.135 4.080 3.960 -0.025 0.000 0.273 119 G HA3 0.135 4.067 3.960 -0.046 0.000 0.273 119 G C -0.228 174.652 174.900 -0.033 0.000 1.279 119 G CA -0.864 44.208 45.100 -0.047 0.000 1.041 119 G HN -0.260 7.775 8.290 -0.138 0.173 0.539 120 V N -4.449 115.445 119.914 -0.033 0.000 2.924 120 V HA 0.176 4.316 4.120 0.033 0.000 0.305 120 V C -0.986 175.135 176.094 0.044 0.000 1.073 120 V CA -1.399 60.915 62.300 0.024 0.000 1.098 120 V CB 0.588 32.448 31.823 0.061 0.000 1.000 120 V HN -0.649 7.399 8.190 -0.058 0.107 0.484 121 A N 2.559 125.416 122.820 0.062 0.000 2.340 121 A HA -0.009 4.326 4.320 0.026 0.000 0.268 121 A C -1.246 176.367 177.584 0.049 0.000 1.100 121 A CA -1.189 50.873 52.037 0.041 0.000 0.803 121 A CB 0.737 19.755 19.000 0.031 0.000 1.043 121 A HN 0.151 8.743 8.150 0.085 -0.391 0.488 122 D N 1.252 121.670 120.400 0.030 0.000 2.451 122 D HA -0.225 4.438 4.640 0.038 0.000 0.254 122 D C 0.303 176.618 176.300 0.026 0.000 1.204 122 D CA 1.089 55.106 54.000 0.028 0.000 0.896 122 D CB -0.474 40.334 40.800 0.014 0.000 1.136 122 D HN -0.171 8.210 8.370 0.019 0.000 0.499 123 G N 1.837 110.658 108.800 0.034 0.000 3.144 123 G HA2 -0.272 3.921 3.960 0.015 0.000 0.247 123 G HA3 -0.272 3.693 3.960 0.008 0.000 0.247 123 G C -1.432 173.464 174.900 -0.007 0.000 0.899 123 G CA 0.029 45.137 45.100 0.014 0.000 0.822 123 G HN 0.009 8.328 8.290 0.047 0.000 0.362 124 E N 1.998 122.176 120.200 -0.036 0.000 2.413 124 E HA 0.195 4.496 4.350 -0.083 0.000 0.277 124 E C -1.477 174.976 176.600 -0.246 0.000 0.958 124 E CA -2.353 53.985 56.400 -0.102 0.000 0.779 124 E CB 3.351 33.018 29.700 -0.055 0.000 1.278 124 E HN -0.407 7.937 8.360 -0.027 0.000 0.456 125 S N 0.483 116.028 115.700 -0.259 0.000 2.572 125 S HA -0.093 4.210 4.470 -0.279 0.000 0.267 125 S C -0.711 173.521 174.600 -0.613 0.000 1.361 125 S CA 1.311 59.312 58.200 -0.331 0.000 1.009 125 S CB 0.577 63.636 63.200 -0.235 0.000 0.888 125 S HN 0.265 8.463 8.310 -0.187 0.000 0.553 126 V N 1.200 120.762 119.914 -0.587 0.000 2.789 126 V HA 0.208 3.799 4.120 -0.883 0.000 0.300 126 V C -2.327 173.459 176.094 -0.514 0.000 1.184 126 V CA -1.151 60.678 62.300 -0.785 0.000 0.930 126 V CB 3.770 34.929 31.823 -1.108 0.000 1.041 126 V HN -0.193 7.743 8.190 -0.423 0.000 0.430 127 V N 4.655 124.356 119.914 -0.355 0.000 2.380 127 V HA 0.918 5.157 4.120 -0.220 -0.252 0.286 127 V C -0.806 175.218 176.094 -0.118 0.000 1.015 127 V CA -2.995 59.180 62.300 -0.207 0.000 0.834 127 V CB 0.612 32.356 31.823 -0.132 0.000 1.009 127 V HN -0.258 7.739 8.190 -0.323 0.000 0.428 128 V N 6.542 126.402 119.914 -0.089 0.000 2.488 128 V HA 0.210 4.375 4.120 0.075 0.000 0.277 128 V C -0.749 175.365 176.094 0.034 0.000 1.046 128 V CA -0.686 61.635 62.300 0.036 0.000 0.986 128 V CB -0.397 31.508 31.823 0.136 0.000 0.989 128 V HN -0.118 7.992 8.190 -0.133 0.000 0.475 129 E N 5.085 125.314 120.200 0.047 0.000 2.311 129 E HA 0.381 4.720 4.350 0.030 0.028 0.281 129 E C -2.053 174.572 176.600 0.041 0.000 0.905 129 E CA -2.182 54.239 56.400 0.033 0.000 0.778 129 E CB 3.826 33.536 29.700 0.017 0.000 1.240 129 E HN 0.404 8.804 8.360 0.066 0.000 0.410 130 R N 6.347 126.868 120.500 0.035 0.000 2.609 130 R HA -0.127 4.238 4.340 0.041 0.000 0.271 130 R C -0.400 175.917 176.300 0.028 0.000 1.403 130 R CA 0.033 56.153 56.100 0.034 0.000 1.138 130 R CB -1.743 28.574 30.300 0.029 0.000 1.142 130 R HN 0.485 8.773 8.270 0.031 0.000 0.559 131 A N 0.000 122.838 122.820 0.030 0.000 2.254 131 A HA 0.000 4.336 4.320 0.026 0.000 0.244 131 A CA 0.000 52.052 52.037 0.025 0.000 0.836 131 A CB 0.000 19.015 19.000 0.025 0.000 0.831 131 A HN 0.000 8.264 8.150 0.036 -0.093 0.486