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 2km2_1_B DATA FIRST_RESID 1 DATA SEQUENCE ACGLVASNLN LKPGECLRVR GEVAPDAKSF VLNLGKDSNN LCLHFNPRFN DATA SEQUENCE AHGDANTIVC NSKDGGAWGT EQREAVFPFQ PGSVAEVCIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYM AADGDFKIKC VAFD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 1 A C 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.032 0.000 0.831 2 C N -0.168 119.118 119.300 -0.022 0.000 2.982 2 C HA 0.113 4.561 4.460 -0.020 0.000 0.372 2 C C -1.589 173.407 174.990 0.009 0.000 1.061 2 C CA 0.092 59.098 59.018 -0.020 0.000 1.309 2 C CB 1.254 28.967 27.740 -0.044 0.000 1.766 2 C HN -0.068 8.337 8.230 -0.019 -0.186 0.504 3 G N 5.613 114.424 108.800 0.017 0.000 2.405 3 G HA2 -0.027 3.952 3.960 0.030 0.000 0.312 3 G HA3 -0.027 4.052 3.960 0.104 -0.056 0.312 3 G C -2.252 172.666 174.900 0.029 0.000 1.579 3 G CA -0.018 45.112 45.100 0.050 0.000 0.933 3 G HN -0.272 8.021 8.290 0.005 0.000 0.628 4 L N 1.928 123.160 121.223 0.015 0.000 2.467 4 L HA 0.203 4.537 4.340 -0.009 0.000 0.270 4 L C -0.841 176.025 176.870 -0.007 0.000 1.205 4 L CA 0.770 55.608 54.840 -0.002 0.000 0.828 4 L CB 1.585 43.638 42.059 -0.010 0.000 1.101 4 L HN 0.186 8.422 8.230 0.010 0.000 0.479 5 V N 3.365 123.260 119.914 -0.032 0.000 2.555 5 V HA 0.239 4.308 4.120 -0.085 0.000 0.302 5 V C -0.928 175.105 176.094 -0.103 0.000 1.038 5 V CA -0.694 61.559 62.300 -0.078 0.000 0.887 5 V CB 2.194 33.972 31.823 -0.074 0.000 0.991 5 V HN 0.035 8.208 8.190 -0.029 0.000 0.434 6 A N 7.477 130.207 122.820 -0.151 0.000 2.350 6 A HA 0.642 4.908 4.320 -0.090 0.000 0.318 6 A C -2.397 175.077 177.584 -0.183 0.000 1.132 6 A CA -1.171 50.791 52.037 -0.126 0.000 0.811 6 A CB 2.693 21.643 19.000 -0.084 0.000 1.313 6 A HN 0.956 8.991 8.150 -0.192 0.000 0.454 7 S N -2.048 113.583 115.700 -0.115 0.000 2.625 7 S HA 0.457 4.994 4.470 -0.122 -0.140 0.271 7 S C -0.585 173.986 174.600 -0.049 0.000 1.161 7 S CA -1.000 57.145 58.200 -0.092 0.000 0.820 7 S CB 2.959 66.122 63.200 -0.062 0.000 1.137 7 S HN -0.222 8.038 8.310 -0.083 0.000 0.470 8 N N -0.643 118.043 118.700 -0.023 0.000 2.754 8 N HA -0.329 4.405 4.740 -0.011 0.000 0.248 8 N C -0.735 174.749 175.510 -0.044 0.000 1.093 8 N CA 1.025 54.060 53.050 -0.024 0.000 0.699 8 N CB -1.022 37.447 38.487 -0.030 0.000 1.016 8 N HN 0.233 8.612 8.380 -0.002 0.000 0.552 9 L N -4.350 116.852 121.223 -0.035 0.000 2.592 9 L HA -0.030 4.268 4.340 -0.071 0.000 0.227 9 L C -0.927 175.931 176.870 -0.020 0.000 1.127 9 L CA -0.584 54.234 54.840 -0.037 0.000 0.884 9 L CB 0.173 42.226 42.059 -0.009 0.000 1.065 9 L HN -0.771 7.435 8.230 -0.023 0.010 0.457 10 N N -1.263 117.429 118.700 -0.013 0.000 3.044 10 N HA -0.384 4.422 4.740 0.017 -0.056 0.308 10 N C -1.273 174.270 175.510 0.054 0.000 1.097 10 N CA 1.150 54.206 53.050 0.010 0.000 0.828 10 N CB -0.923 37.559 38.487 -0.008 0.000 0.968 10 N HN -0.386 7.916 8.380 -0.015 0.070 0.623 11 L N 1.951 123.228 121.223 0.091 0.000 2.282 11 L HA 0.237 4.769 4.340 0.321 0.000 0.288 11 L C -0.596 176.380 176.870 0.177 0.000 1.033 11 L CA -0.875 54.086 54.840 0.202 0.000 0.807 11 L CB 2.445 44.617 42.059 0.190 0.000 1.209 11 L HN -0.287 7.925 8.230 0.044 0.045 0.423 12 K N 5.902 126.429 120.400 0.212 0.000 2.132 12 K HA 0.863 5.534 4.320 0.192 -0.236 0.241 12 K C -1.902 174.829 176.600 0.218 0.000 1.000 12 K CA -3.512 52.891 56.287 0.193 0.000 0.911 12 K CB 0.505 33.097 32.500 0.153 0.000 1.093 12 K HN -0.455 8.162 8.250 0.258 -0.212 0.460 13 P HA 0.120 4.950 4.420 0.202 -0.289 0.271 13 P C 0.871 178.221 177.300 0.083 0.000 1.218 13 P CA -0.196 62.995 63.100 0.151 0.000 0.780 13 P CB 0.313 32.065 31.700 0.086 0.000 0.901 14 G N 2.789 111.617 108.800 0.048 0.000 2.157 14 G HA2 -0.446 3.516 3.960 0.002 0.000 0.239 14 G HA3 -0.446 3.528 3.960 0.022 0.000 0.239 14 G C -1.054 173.848 174.900 0.003 0.000 0.982 14 G CA -0.164 44.947 45.100 0.019 0.000 0.650 14 G HN 0.763 9.513 8.290 0.043 -0.434 0.527 15 E N -0.933 119.270 120.200 0.005 0.000 2.207 15 E HA 0.299 4.579 4.350 -0.115 0.000 0.270 15 E C -2.061 174.471 176.600 -0.113 0.000 0.927 15 E CA -1.877 54.468 56.400 -0.092 0.000 0.799 15 E CB 3.281 32.918 29.700 -0.104 0.000 1.172 15 E HN -0.583 7.759 8.360 0.052 0.050 0.404 16 C N 2.447 121.634 119.300 -0.189 0.000 2.355 16 C HA 0.174 4.592 4.460 -0.070 0.000 0.332 16 C C -1.835 173.034 174.990 -0.202 0.000 1.255 16 C CA -0.851 58.085 59.018 -0.137 0.000 1.792 16 C CB 1.787 29.463 27.740 -0.106 0.000 2.300 16 C HN 0.517 8.601 8.230 -0.243 0.000 0.515 17 L N 7.342 128.501 121.223 -0.108 0.000 2.341 17 L HA 0.525 4.784 4.340 -0.134 0.000 0.278 17 L C -2.551 174.293 176.870 -0.044 0.000 1.005 17 L CA -1.054 53.737 54.840 -0.081 0.000 0.818 17 L CB 3.399 45.452 42.059 -0.011 0.000 1.259 17 L HN 0.561 8.758 8.230 -0.054 0.000 0.418 18 R N 6.176 126.657 120.500 -0.031 0.000 2.437 18 R HA 0.463 4.783 4.340 -0.033 0.000 0.310 18 R C -2.460 173.840 176.300 0.001 0.000 0.955 18 R CA -1.389 54.699 56.100 -0.021 0.000 0.851 18 R CB 3.127 33.414 30.300 -0.021 0.000 1.161 18 R HN 0.083 8.337 8.270 -0.026 0.000 0.446 19 V N 5.982 125.893 119.914 -0.006 0.000 2.487 19 V HA 0.319 4.464 4.120 0.042 0.000 0.298 19 V C -1.992 174.134 176.094 0.054 0.000 1.028 19 V CA -1.386 60.931 62.300 0.029 0.000 0.860 19 V CB 2.527 34.361 31.823 0.018 0.000 0.991 19 V HN -0.185 7.987 8.190 -0.030 0.000 0.427 20 R N 7.844 128.387 120.500 0.071 0.000 2.338 20 R HA 0.358 4.748 4.340 0.083 0.000 0.317 20 R C -1.499 174.868 176.300 0.111 0.000 0.968 20 R CA -1.551 54.597 56.100 0.081 0.000 0.849 20 R CB 2.630 32.953 30.300 0.038 0.000 1.128 20 R HN -0.216 8.090 8.270 0.060 0.000 0.448 21 G N 3.551 112.452 108.800 0.170 0.000 2.827 21 G HA2 0.619 4.493 3.960 -0.099 0.000 0.296 21 G HA3 0.619 4.574 3.960 -0.135 -0.077 0.296 21 G C -3.228 171.631 174.900 -0.069 0.000 1.362 21 G CA -0.260 44.825 45.100 -0.025 0.000 0.809 21 G HN -0.275 8.143 8.290 0.212 0.000 0.522 22 E N -1.030 118.981 120.200 -0.316 0.000 2.218 22 E HA 0.352 4.696 4.350 -0.011 0.000 0.263 22 E C -1.356 175.151 176.600 -0.156 0.000 0.879 22 E CA -1.713 54.603 56.400 -0.140 0.000 0.762 22 E CB 3.874 33.500 29.700 -0.124 0.000 1.166 22 E HN 0.802 8.669 8.360 -0.612 0.126 0.415 23 V N 7.263 127.228 119.914 0.084 0.000 2.508 23 V HA -0.104 4.222 4.120 0.343 0.000 0.281 23 V C -0.785 175.388 176.094 0.130 0.000 1.041 23 V CA 0.002 62.436 62.300 0.223 0.000 1.016 23 V CB 0.003 31.976 31.823 0.249 0.000 0.984 23 V HN -0.067 8.195 8.190 0.120 0.000 0.478 24 A N 8.151 131.049 122.820 0.130 0.000 2.521 24 A HA 0.037 4.363 4.320 0.010 0.000 0.237 24 A C -0.885 176.734 177.584 0.057 0.000 1.087 24 A CA -0.090 51.978 52.037 0.051 0.000 0.777 24 A CB -0.975 18.037 19.000 0.021 0.000 1.035 24 A HN 0.714 8.980 8.150 0.194 0.000 0.510 25 P HA -0.107 4.413 4.420 0.006 -0.096 0.226 25 P C -1.204 176.076 177.300 -0.034 0.000 1.153 25 P CA 1.375 64.473 63.100 -0.004 0.000 0.777 25 P CB 0.053 31.745 31.700 -0.013 0.000 0.794 26 D N -1.039 119.342 120.400 -0.032 0.000 3.088 26 D HA 0.041 4.605 4.640 -0.127 0.000 0.310 26 D C -1.376 174.893 176.300 -0.052 0.000 1.351 26 D CA -2.058 51.897 54.000 -0.074 0.000 0.921 26 D CB -0.696 40.070 40.800 -0.058 0.000 1.045 26 D HN -0.197 8.118 8.370 -0.015 0.046 0.504 27 A N 0.603 123.441 122.820 0.030 0.000 2.901 27 A HA -0.193 4.369 4.320 0.404 0.000 0.289 27 A C -0.777 176.950 177.584 0.238 0.000 1.779 27 A CA 1.048 53.282 52.037 0.327 0.000 1.352 27 A CB -1.329 17.951 19.000 0.468 0.000 1.008 27 A HN -0.055 8.036 8.150 -0.002 0.057 0.596 28 K N 2.210 122.629 120.400 0.033 0.000 2.350 28 K HA 0.091 4.629 4.320 0.363 0.000 0.196 28 K C -0.283 176.379 176.600 0.103 0.000 1.084 28 K CA 0.737 57.117 56.287 0.155 0.000 0.967 28 K CB 2.196 34.739 32.500 0.070 0.000 0.950 28 K HN 0.322 8.749 8.250 -0.171 -0.279 0.512 29 S N -1.807 113.721 115.700 -0.287 0.000 2.536 29 S HA 0.482 5.173 4.470 0.114 -0.154 0.271 29 S C -2.016 172.189 174.600 -0.660 0.000 1.134 29 S CA -0.733 57.347 58.200 -0.200 0.000 0.897 29 S CB 2.227 65.365 63.200 -0.104 0.000 1.094 29 S HN 0.017 8.465 8.310 -0.591 -0.492 0.473 30 F N 3.123 123.108 119.950 0.059 0.000 2.588 30 F HA 0.258 4.820 4.527 0.059 0.000 0.310 30 F C -2.342 173.469 175.800 0.018 0.000 1.082 30 F CA -0.578 57.444 58.000 0.036 0.000 0.929 30 F CB 4.742 43.733 39.000 -0.014 0.000 1.254 30 F HN -0.320 8.166 8.300 0.311 0.000 0.455 31 V N 0.807 120.827 119.914 0.177 0.000 2.577 31 V HA 0.535 4.814 4.120 0.032 -0.139 0.303 31 V C -1.813 174.332 176.094 0.085 0.000 1.042 31 V CA -0.879 61.480 62.300 0.099 0.000 0.872 31 V CB 3.284 35.182 31.823 0.126 0.000 0.998 31 V HN 0.012 8.316 8.190 0.191 0.000 0.423 32 L N 5.880 127.107 121.223 0.006 0.000 2.401 32 L HA 0.796 5.352 4.340 0.102 -0.155 0.266 32 L C -2.001 174.967 176.870 0.164 0.000 0.991 32 L CA -1.523 53.370 54.840 0.088 0.000 0.818 32 L CB 3.843 45.967 42.059 0.109 0.000 1.321 32 L HN -0.082 8.035 8.230 -0.188 0.000 0.413 33 N N 0.971 119.800 118.700 0.214 0.000 2.571 33 N HA 0.413 5.472 4.740 0.314 -0.130 0.286 33 N C -1.544 174.125 175.510 0.265 0.000 1.138 33 N CA -0.106 53.120 53.050 0.294 0.000 0.859 33 N CB 3.151 41.856 38.487 0.363 0.000 1.414 33 N HN 0.775 9.158 8.380 0.164 0.096 0.529 34 L N 0.303 121.661 121.223 0.225 0.000 2.342 34 L HA 0.962 5.622 4.340 0.154 -0.227 0.276 34 L C -1.532 175.405 176.870 0.113 0.000 0.997 34 L CA -1.973 52.961 54.840 0.157 0.000 0.838 34 L CB 0.898 43.025 42.059 0.113 0.000 1.224 34 L HN -0.277 8.088 8.230 0.226 0.000 0.416 35 G N 2.434 111.322 108.800 0.146 0.000 3.319 35 G HA2 0.525 4.447 3.960 -0.065 0.000 0.158 35 G HA3 0.525 4.678 3.960 0.060 -0.156 0.158 35 G C -1.326 173.615 174.900 0.068 0.000 1.205 35 G CA 0.981 46.109 45.100 0.046 0.000 1.252 35 G HN 0.762 9.092 8.290 0.269 0.121 0.668 36 K N -1.152 119.283 120.400 0.058 0.000 2.585 36 K HA 0.336 4.776 4.320 0.102 -0.059 0.198 36 K C -0.671 175.941 176.600 0.020 0.000 1.403 36 K CA 0.238 56.563 56.287 0.064 0.000 1.021 36 K CB 2.261 34.773 32.500 0.019 0.000 1.558 36 K HN -0.327 7.932 8.250 0.015 0.000 0.524 37 D N -0.798 119.526 120.400 -0.126 0.000 2.423 37 D HA 0.233 4.704 4.640 -0.280 0.000 0.235 37 D C 0.458 176.410 176.300 -0.581 0.000 1.011 37 D CA -1.090 52.735 54.000 -0.291 0.000 0.963 37 D CB 2.705 43.415 40.800 -0.150 0.000 1.349 37 D HN -0.802 7.510 8.370 -0.096 0.000 0.508 38 S N -0.337 114.955 115.700 -0.679 0.000 2.370 38 S HA -0.329 3.545 4.470 -0.993 0.000 0.226 38 S C 0.567 174.983 174.600 -0.307 0.000 1.033 38 S CA 2.853 60.677 58.200 -0.627 0.000 1.011 38 S CB 0.244 63.229 63.200 -0.357 0.000 0.852 38 S HN 0.370 8.367 8.310 -0.522 0.000 0.457 39 N N -3.781 114.790 118.700 -0.216 0.000 2.336 39 N HA 0.066 4.725 4.740 -0.134 0.000 0.189 39 N C -1.121 174.323 175.510 -0.109 0.000 1.113 39 N CA 0.345 53.310 53.050 -0.142 0.000 0.858 39 N CB -0.088 38.327 38.487 -0.120 0.000 0.970 39 N HN -0.025 8.226 8.380 -0.216 0.000 0.471 40 N N 1.023 119.652 118.700 -0.117 0.000 2.914 40 N HA 0.216 5.125 4.740 -0.026 -0.185 0.304 40 N C -2.347 173.146 175.510 -0.029 0.000 1.727 40 N CA -0.596 52.422 53.050 -0.053 0.000 0.986 40 N CB 0.671 39.129 38.487 -0.048 0.000 1.297 40 N HN -0.462 7.609 8.380 -0.179 0.202 0.490 41 L N -0.134 121.081 121.223 -0.012 0.000 2.312 41 L HA 0.178 4.552 4.340 0.058 0.000 0.281 41 L C 0.575 177.494 176.870 0.082 0.000 1.070 41 L CA -0.605 54.262 54.840 0.046 0.000 0.805 41 L CB 1.382 43.480 42.059 0.064 0.000 1.174 41 L HN -0.293 7.919 8.230 -0.030 0.000 0.434 42 C N 0.725 120.092 119.300 0.110 0.000 2.551 42 C HA 0.088 4.672 4.460 0.207 0.000 0.277 42 C C -0.853 174.241 174.990 0.174 0.000 1.349 42 C CA -0.500 58.635 59.018 0.195 0.000 1.750 42 C CB 1.503 29.403 27.740 0.268 0.000 2.058 42 C HN 0.232 8.515 8.230 0.088 0.000 0.518 43 L N -2.054 119.245 121.223 0.126 0.000 2.431 43 L HA 0.335 4.582 4.340 -0.155 0.000 0.266 43 L C -2.390 174.484 176.870 0.006 0.000 0.978 43 L CA -0.789 54.053 54.840 0.002 0.000 0.822 43 L CB 3.775 45.931 42.059 0.162 0.000 1.310 43 L HN -0.874 7.439 8.230 0.138 0.000 0.409 44 H N 2.801 121.661 119.070 -0.350 0.000 2.782 44 H HA 0.538 5.285 4.556 0.006 -0.187 0.347 44 H C -2.021 173.045 175.328 -0.438 0.000 1.038 44 H CA -1.725 54.199 56.048 -0.207 0.000 1.255 44 H CB 3.628 33.314 29.762 -0.126 0.000 1.623 44 H HN 0.011 8.048 8.280 -0.404 0.000 0.525 45 F N 4.218 123.860 119.950 -0.513 0.000 2.480 45 F HA 0.425 4.939 4.527 -0.211 -0.114 0.329 45 F C -1.008 174.550 175.800 -0.403 0.000 1.091 45 F CA -1.107 56.689 58.000 -0.340 0.000 0.972 45 F CB 3.282 42.148 39.000 -0.224 0.000 1.150 45 F HN -0.441 7.722 8.300 -0.228 0.000 0.467 46 N N 0.395 119.081 118.700 -0.024 0.000 2.700 46 N HA 0.559 5.610 4.740 0.078 -0.264 0.242 46 N C -2.058 173.538 175.510 0.143 0.000 1.541 46 N CA -2.021 51.063 53.050 0.056 0.000 0.764 46 N CB 3.339 41.875 38.487 0.082 0.000 1.319 46 N HN -0.173 8.227 8.380 0.033 0.000 0.518 47 P HA 0.204 4.877 4.420 0.184 -0.142 0.271 47 P C -1.352 176.135 177.300 0.311 0.000 1.218 47 P CA -0.037 63.195 63.100 0.220 0.000 0.780 47 P CB 0.904 32.690 31.700 0.144 0.000 0.901 48 R N -0.271 120.386 120.500 0.261 0.000 2.500 48 R HA 0.447 5.160 4.340 0.305 -0.190 0.299 48 R C 0.677 177.122 176.300 0.242 0.000 1.038 48 R CA -1.513 54.738 56.100 0.252 0.000 0.903 48 R CB 2.551 32.944 30.300 0.155 0.000 1.177 48 R HN 0.127 8.525 8.270 0.213 0.000 0.455 49 F N 6.555 126.604 119.950 0.166 0.000 2.102 49 F HA -0.344 4.213 4.527 0.050 0.000 0.298 49 F C -1.240 174.578 175.800 0.030 0.000 1.105 49 F CA 2.990 61.044 58.000 0.091 0.000 1.239 49 F CB 1.062 40.143 39.000 0.135 0.000 0.991 49 F HN -0.070 8.539 8.300 0.515 0.000 0.474 50 N N -4.846 113.891 118.700 0.063 0.000 2.875 50 N HA 0.090 4.941 4.740 -0.150 -0.201 0.253 50 N C -1.598 173.943 175.510 0.051 0.000 1.296 50 N CA 0.305 53.316 53.050 -0.065 0.000 0.816 50 N CB 0.539 38.949 38.487 -0.128 0.000 1.504 50 N HN -0.651 7.886 8.380 0.263 0.000 0.582 51 A N 5.197 128.047 122.820 0.050 0.000 2.417 51 A HA 0.103 4.472 4.320 0.082 0.000 0.224 51 A C 0.148 177.792 177.584 0.101 0.000 2.273 51 A CA 0.364 52.452 52.037 0.084 0.000 1.018 51 A CB 0.185 19.245 19.000 0.099 0.000 1.400 51 A HN 0.207 8.375 8.150 0.031 0.000 0.580 52 H N -0.226 118.847 119.070 0.005 0.000 2.353 52 H HA -0.103 4.455 4.556 0.003 0.000 0.300 52 H C 0.218 175.539 175.328 -0.013 0.000 1.090 52 H CA 1.042 57.090 56.048 -0.001 0.000 1.327 52 H CB 0.485 30.247 29.762 0.001 0.000 1.383 52 H HN 0.081 8.485 8.280 0.207 0.000 0.508 53 G N -2.345 106.387 108.800 -0.113 0.000 4.275 53 G HA2 -0.128 3.743 3.960 -0.148 0.000 0.226 53 G HA3 -0.128 3.652 3.960 -0.299 0.000 0.226 53 G C -1.654 173.167 174.900 -0.132 0.000 1.391 53 G CA -0.268 44.719 45.100 -0.189 0.000 1.225 53 G HN -0.207 8.091 8.290 0.014 0.000 0.627 54 D N -0.507 119.837 120.400 -0.093 0.000 2.650 54 D HA 0.704 5.282 4.640 -0.104 0.000 0.255 54 D C -1.713 174.469 176.300 -0.197 0.000 1.135 54 D CA -1.300 52.637 54.000 -0.105 0.000 1.099 54 D CB 2.587 43.364 40.800 -0.039 0.000 1.273 54 D HN -0.538 7.793 8.370 -0.064 0.000 0.628 55 A N -2.814 119.872 122.820 -0.223 0.000 2.556 55 A HA 0.619 4.918 4.320 -0.521 -0.291 0.294 55 A C -1.498 175.879 177.584 -0.345 0.000 1.091 55 A CA -1.145 50.662 52.037 -0.385 0.000 0.704 55 A CB 2.999 21.761 19.000 -0.396 0.000 1.300 55 A HN -0.138 7.914 8.150 -0.163 0.000 0.406 56 N N -0.260 118.172 118.700 -0.446 0.000 2.782 56 N HA -0.384 4.240 4.740 -0.193 0.000 0.274 56 N C -1.143 174.270 175.510 -0.161 0.000 0.962 56 N CA 1.414 54.207 53.050 -0.428 0.000 0.848 56 N CB -1.159 36.500 38.487 -1.380 0.000 0.923 56 N HN 0.281 8.331 8.380 -0.550 0.000 0.575 57 T N 0.286 114.822 114.554 -0.030 0.000 2.797 57 T HA 0.260 4.636 4.350 0.044 0.000 0.279 57 T C -1.534 173.224 174.700 0.096 0.000 0.991 57 T CA 0.607 62.728 62.100 0.035 0.000 0.979 57 T CB 2.585 71.459 68.868 0.010 0.000 0.943 57 T HN -0.933 7.296 8.240 -0.021 -0.001 0.444 58 I N 6.667 127.297 120.570 0.101 0.000 2.474 58 I HA 0.183 4.430 4.170 0.129 0.000 0.294 58 I C -2.049 174.102 176.117 0.057 0.000 1.005 58 I CA -1.051 60.313 61.300 0.106 0.000 1.113 58 I CB 2.859 40.936 38.000 0.129 0.000 1.289 58 I HN 0.381 8.643 8.210 0.088 0.000 0.436 59 V N 6.972 126.919 119.914 0.056 0.000 2.459 59 V HA 0.279 4.408 4.120 0.016 0.000 0.295 59 V C -1.146 174.928 176.094 -0.032 0.000 1.029 59 V CA -1.615 60.702 62.300 0.027 0.000 0.874 59 V CB 1.935 33.797 31.823 0.066 0.000 0.985 59 V HN -0.114 8.123 8.190 0.079 0.000 0.438 60 C N 7.137 126.382 119.300 -0.092 0.000 2.397 60 C HA 0.902 5.383 4.460 -0.352 -0.232 0.325 60 C C -1.066 173.785 174.990 -0.233 0.000 1.201 60 C CA -2.097 56.763 59.018 -0.262 0.000 1.377 60 C CB 2.611 30.156 27.740 -0.325 0.000 2.038 60 C HN 0.066 8.261 8.230 -0.058 0.000 0.457 61 N N 4.620 123.186 118.700 -0.223 0.000 2.853 61 N HA 0.350 5.120 4.740 -0.209 -0.155 0.258 61 N C -2.681 172.728 175.510 -0.169 0.000 1.444 61 N CA -0.668 52.280 53.050 -0.171 0.000 0.837 61 N CB 3.055 41.517 38.487 -0.041 0.000 1.489 61 N HN 0.039 8.305 8.380 -0.190 0.000 0.529 62 S N -1.846 113.816 115.700 -0.063 0.000 2.599 62 S HA 0.244 4.712 4.470 -0.004 0.000 0.287 62 S C -2.637 171.996 174.600 0.054 0.000 1.105 62 S CA -0.463 57.748 58.200 0.018 0.000 0.899 62 S CB 2.888 66.169 63.200 0.135 0.000 1.100 62 S HN 0.107 8.421 8.310 0.006 0.000 0.482 63 K N -0.012 120.414 120.400 0.043 0.000 2.477 63 K HA 0.601 5.202 4.320 0.054 -0.248 0.255 63 K C -2.019 174.606 176.600 0.040 0.000 0.952 63 K CA -1.766 54.537 56.287 0.026 0.000 0.826 63 K CB 4.393 36.864 32.500 -0.048 0.000 1.331 63 K HN 0.315 8.593 8.250 0.047 0.000 0.437 64 D N 1.396 121.823 120.400 0.045 0.000 2.454 64 D HA 0.152 4.816 4.640 0.040 0.000 0.247 64 D C 0.098 176.397 176.300 -0.001 0.000 1.129 64 D CA -0.989 53.038 54.000 0.045 0.000 0.877 64 D CB 0.876 41.735 40.800 0.098 0.000 1.082 64 D HN 0.284 8.682 8.370 0.046 0.000 0.537 65 G N 5.467 114.250 108.800 -0.029 0.000 2.258 65 G HA2 -0.445 3.522 3.960 -0.064 0.000 0.274 65 G HA3 -0.445 3.492 3.960 -0.037 0.000 0.274 65 G C 0.072 174.916 174.900 -0.092 0.000 1.021 65 G CA 0.582 45.650 45.100 -0.054 0.000 0.798 65 G HN 0.729 9.023 8.290 -0.028 -0.020 0.507 66 G N -1.931 106.802 108.800 -0.111 0.000 2.147 66 G HA2 -0.399 3.467 3.960 -0.156 0.000 0.244 66 G HA3 -0.399 3.466 3.960 -0.157 0.000 0.244 66 G C -1.025 173.718 174.900 -0.262 0.000 1.005 66 G CA 0.363 45.365 45.100 -0.163 0.000 0.713 66 G HN 0.047 8.191 8.290 -0.089 0.092 0.515 67 A N -0.446 122.224 122.820 -0.249 0.000 1.991 67 A HA -0.003 3.912 4.320 -0.676 0.000 0.217 67 A C -0.507 176.536 177.584 -0.901 0.000 1.487 67 A CA 1.623 53.341 52.037 -0.532 0.000 0.603 67 A CB 0.720 19.677 19.000 -0.073 0.000 1.112 67 A HN -0.194 7.721 8.150 -0.130 0.157 0.492 68 W N -5.522 115.775 121.300 -0.004 0.000 4.144 68 W HA 0.126 4.780 4.660 -0.010 0.000 0.424 68 W C -1.430 175.090 176.519 0.001 0.000 1.350 68 W CA -0.554 56.790 57.345 -0.002 0.000 0.963 68 W CB 1.081 30.546 29.460 0.009 0.000 2.002 68 W HN -0.628 7.659 8.180 0.178 0.000 0.639 69 G N -2.653 106.328 108.800 0.301 0.000 2.219 69 G HA2 -0.025 4.103 3.960 0.184 0.000 0.304 69 G HA3 -0.025 4.060 3.960 0.106 -0.061 0.304 69 G C -1.298 173.699 174.900 0.161 0.000 1.712 69 G CA -0.021 45.183 45.100 0.174 0.000 0.905 69 G HN -0.091 8.430 8.290 0.385 0.000 0.706 70 T N 6.366 121.032 114.554 0.187 0.000 3.455 70 T HA -0.138 4.300 4.350 0.147 0.000 0.286 70 T C -0.239 174.554 174.700 0.155 0.000 1.157 70 T CA 0.161 62.374 62.100 0.190 0.000 1.090 70 T CB -0.491 68.543 68.868 0.276 0.000 1.112 70 T HN 0.135 8.511 8.240 0.227 0.000 0.779 71 E N 7.248 127.505 120.200 0.095 0.000 2.324 71 E HA -0.186 4.354 4.350 0.009 -0.185 0.271 71 E C -0.449 176.192 176.600 0.068 0.000 1.028 71 E CA 0.335 56.765 56.400 0.051 0.000 0.890 71 E CB 0.567 30.292 29.700 0.043 0.000 1.004 71 E HN -0.090 8.299 8.360 0.096 0.028 0.431 72 Q N 6.247 126.079 119.800 0.054 0.000 2.934 72 Q HA 0.357 4.751 4.340 0.089 0.000 0.219 72 Q C -1.515 174.501 176.000 0.027 0.000 1.024 72 Q CA -1.326 54.522 55.803 0.074 0.000 0.928 72 Q CB 3.003 31.826 28.738 0.141 0.000 1.594 72 Q HN 0.780 8.944 8.270 0.006 0.110 0.485 73 R N -0.264 120.244 120.500 0.013 0.000 2.512 73 R HA 0.294 4.776 4.340 -0.004 -0.144 0.291 73 R C -1.532 174.737 176.300 -0.051 0.000 1.097 73 R CA -0.317 55.779 56.100 -0.007 0.000 0.940 73 R CB 2.236 32.545 30.300 0.016 0.000 1.198 73 R HN 0.269 8.556 8.270 0.027 0.000 0.429 74 E N 5.904 126.061 120.200 -0.072 0.000 2.151 74 E HA 0.298 4.548 4.350 -0.167 0.000 0.275 74 E C -1.495 175.108 176.600 0.005 0.000 0.936 74 E CA -1.393 54.938 56.400 -0.116 0.000 0.777 74 E CB 2.390 31.968 29.700 -0.203 0.000 1.108 74 E HN 0.209 8.544 8.360 -0.042 0.000 0.401 75 A N 3.830 126.668 122.820 0.030 0.000 3.159 75 A HA 0.295 4.706 4.320 0.152 0.000 0.301 75 A C -1.825 175.890 177.584 0.217 0.000 1.271 75 A CA -0.370 51.746 52.037 0.132 0.000 0.998 75 A CB 0.408 19.467 19.000 0.098 0.000 1.101 75 A HN 0.262 8.405 8.150 -0.011 0.000 0.610 76 V N -2.041 117.985 119.914 0.187 0.000 2.540 76 V HA 0.144 4.198 4.120 -0.110 0.000 0.302 76 V C -1.074 175.135 176.094 0.191 0.000 1.035 76 V CA -0.974 61.367 62.300 0.067 0.000 0.873 76 V CB 2.308 34.141 31.823 0.016 0.000 0.992 76 V HN -0.470 7.743 8.190 0.150 0.067 0.428 77 F N 4.157 124.085 119.950 -0.038 0.000 2.931 77 F HA 0.456 5.088 4.527 0.174 0.000 0.375 77 F C -1.694 173.878 175.800 -0.379 0.000 1.243 77 F CA -3.770 54.088 58.000 -0.238 0.000 1.206 77 F CB 0.421 39.119 39.000 -0.503 0.000 1.643 77 F HN 0.007 7.552 8.300 -1.258 0.000 0.593 78 P HA 0.095 4.386 4.420 -0.216 0.000 0.235 78 P C -2.078 175.279 177.300 0.096 0.000 1.725 78 P CA -0.793 62.258 63.100 -0.082 0.000 0.894 78 P CB -1.965 29.723 31.700 -0.019 0.000 1.704 79 F N -6.393 113.595 119.950 0.063 0.000 2.662 79 F HA 0.291 4.832 4.527 0.023 0.000 0.312 79 F C -2.154 173.706 175.800 0.100 0.000 1.113 79 F CA -2.121 55.908 58.000 0.048 0.000 0.951 79 F CB 0.788 39.785 39.000 -0.005 0.000 1.344 79 F HN -0.620 7.143 8.300 -0.719 0.105 0.462 80 Q N 0.582 120.535 119.800 0.254 0.000 2.484 80 Q HA 0.415 4.805 4.340 0.083 0.000 0.285 80 Q C -2.537 173.585 176.000 0.203 0.000 1.097 80 Q CA -3.171 52.724 55.803 0.153 0.000 0.802 80 Q CB 2.610 31.398 28.738 0.082 0.000 1.444 80 Q HN -0.136 8.310 8.270 0.295 0.000 0.429 81 P HA -0.189 4.318 4.420 0.145 0.000 0.271 81 P C 0.094 177.429 177.300 0.058 0.000 1.218 81 P CA -0.066 63.074 63.100 0.067 0.000 0.780 81 P CB 0.582 32.227 31.700 -0.091 0.000 0.901 82 G N 1.157 109.997 108.800 0.067 0.000 2.295 82 G HA2 -0.503 3.602 3.960 0.038 0.000 0.287 82 G HA3 -0.503 3.471 3.960 0.023 0.000 0.287 82 G C -1.449 173.482 174.900 0.052 0.000 1.055 82 G CA 0.394 45.520 45.100 0.043 0.000 0.922 82 G HN 0.432 8.689 8.290 0.092 0.089 0.503 83 S N -1.444 114.304 115.700 0.080 0.000 2.547 83 S HA 0.317 4.820 4.470 0.055 0.000 0.281 83 S C -0.737 173.912 174.600 0.081 0.000 1.118 83 S CA -1.395 56.851 58.200 0.077 0.000 0.947 83 S CB 1.488 64.750 63.200 0.103 0.000 1.053 83 S HN -0.504 7.869 8.310 0.105 0.000 0.482 84 V N 3.187 123.136 119.914 0.058 0.000 2.614 84 V HA 0.274 4.548 4.120 0.064 -0.115 0.291 84 V C -1.334 174.802 176.094 0.069 0.000 1.049 84 V CA -0.547 61.787 62.300 0.057 0.000 1.038 84 V CB 0.321 32.161 31.823 0.030 0.000 0.980 84 V HN 0.338 8.555 8.190 0.045 0.000 0.481 85 A N 6.524 129.399 122.820 0.091 0.000 2.594 85 A HA 0.348 4.692 4.320 0.039 0.000 0.295 85 A C -2.675 174.936 177.584 0.044 0.000 1.071 85 A CA -0.533 51.536 52.037 0.054 0.000 0.685 85 A CB 3.476 22.496 19.000 0.032 0.000 1.285 85 A HN -0.013 8.219 8.150 0.137 0.000 0.405 86 E N 0.168 120.368 120.200 0.000 0.000 2.238 86 E HA 0.740 5.265 4.350 0.009 -0.170 0.267 86 E C -1.179 175.378 176.600 -0.072 0.000 0.887 86 E CA -1.574 54.816 56.400 -0.016 0.000 0.769 86 E CB 3.067 32.764 29.700 -0.005 0.000 1.187 86 E HN 0.131 8.488 8.360 -0.006 0.000 0.416 87 V N 2.954 122.802 119.914 -0.110 0.000 2.487 87 V HA 0.245 4.290 4.120 -0.124 0.000 0.298 87 V C -1.239 174.789 176.094 -0.109 0.000 1.028 87 V CA -1.932 60.279 62.300 -0.148 0.000 0.860 87 V CB 2.794 34.451 31.823 -0.275 0.000 0.991 87 V HN 0.037 8.170 8.190 -0.096 0.000 0.427 88 C N 7.622 126.876 119.300 -0.077 0.000 2.347 88 C HA 0.251 4.818 4.460 -0.049 -0.136 0.353 88 C C -0.806 174.161 174.990 -0.038 0.000 1.273 88 C CA -0.433 58.555 59.018 -0.050 0.000 1.861 88 C CB 0.439 28.160 27.740 -0.032 0.000 2.420 88 C HN 0.027 8.215 8.230 -0.071 0.000 0.542 89 I N 6.808 127.363 120.570 -0.026 0.000 2.418 89 I HA 0.351 4.544 4.170 0.037 0.000 0.287 89 I C -1.202 174.950 176.117 0.058 0.000 1.008 89 I CA -0.888 60.425 61.300 0.021 0.000 1.104 89 I CB 2.576 40.579 38.000 0.005 0.000 1.264 89 I HN 0.853 9.044 8.210 -0.032 0.000 0.438 90 T N 8.844 123.451 114.554 0.090 0.000 2.809 90 T HA 0.532 5.051 4.350 0.082 -0.121 0.284 90 T C -1.826 172.976 174.700 0.171 0.000 0.992 90 T CA -0.805 61.351 62.100 0.094 0.000 0.957 90 T CB 1.870 70.761 68.868 0.039 0.000 0.942 90 T HN 0.678 8.977 8.240 0.099 0.000 0.439 91 F N 8.437 128.414 119.950 0.045 0.000 2.375 91 F HA 0.194 4.773 4.527 0.087 0.000 0.361 91 F C -3.212 172.619 175.800 0.053 0.000 1.117 91 F CA -0.965 57.077 58.000 0.070 0.000 1.037 91 F CB 2.403 41.455 39.000 0.087 0.000 1.192 91 F HN 0.307 8.783 8.300 0.293 0.000 0.452 92 D N 7.069 127.188 120.400 -0.467 0.000 2.457 92 D HA 0.394 4.944 4.640 -0.150 0.000 0.240 92 D C -1.063 174.944 176.300 -0.489 0.000 1.041 92 D CA -1.120 52.687 54.000 -0.321 0.000 0.861 92 D CB 3.026 43.730 40.800 -0.161 0.000 1.394 92 D HN -0.406 7.667 8.370 -0.495 0.000 0.473 93 Q N 0.648 120.288 119.800 -0.266 0.000 2.170 93 Q HA -0.355 3.828 4.340 -0.262 0.000 0.203 93 Q C 1.580 177.475 176.000 -0.176 0.000 0.976 93 Q CA 2.625 58.308 55.803 -0.200 0.000 0.858 93 Q CB 0.305 29.009 28.738 -0.057 0.000 0.907 93 Q HN 0.337 8.524 8.270 -0.138 0.000 0.433 94 A N -1.590 121.141 122.820 -0.147 0.000 1.877 94 A HA -0.163 4.097 4.320 -0.100 0.000 0.216 94 A C -0.610 176.882 177.584 -0.153 0.000 1.186 94 A CA 2.238 54.202 52.037 -0.122 0.000 0.620 94 A CB -0.056 18.887 19.000 -0.095 0.000 0.822 94 A HN 0.190 8.243 8.150 -0.135 0.015 0.443 95 N N -7.672 110.916 118.700 -0.186 0.000 3.261 95 N HA 0.092 4.851 4.740 -0.195 -0.136 0.248 95 N C -2.084 173.313 175.510 -0.188 0.000 1.498 95 N CA -0.419 52.521 53.050 -0.183 0.000 0.884 95 N CB 1.516 39.914 38.487 -0.149 0.000 1.428 95 N HN -0.828 7.431 8.380 -0.200 0.000 0.517 96 L N -1.801 119.363 121.223 -0.098 0.000 2.296 96 L HA 0.396 4.687 4.340 -0.081 0.000 0.286 96 L C -0.807 176.082 176.870 0.032 0.000 1.023 96 L CA -0.705 54.130 54.840 -0.008 0.000 0.812 96 L CB 1.607 43.767 42.059 0.168 0.000 1.223 96 L HN -0.032 8.152 8.230 -0.077 0.000 0.421 97 T N 6.197 120.777 114.554 0.043 0.000 2.771 97 T HA 0.297 4.668 4.350 0.035 0.000 0.281 97 T C -1.801 172.960 174.700 0.101 0.000 0.982 97 T CA -0.195 61.935 62.100 0.051 0.000 0.978 97 T CB 0.896 69.775 68.868 0.019 0.000 0.930 97 T HN 0.319 8.583 8.240 0.040 0.000 0.447 98 V N 6.919 126.914 119.914 0.134 0.000 2.577 98 V HA 0.506 4.823 4.120 0.094 -0.141 0.303 98 V C -1.885 174.276 176.094 0.113 0.000 1.042 98 V CA -1.067 61.316 62.300 0.138 0.000 0.872 98 V CB 2.938 34.906 31.823 0.242 0.000 0.998 98 V HN -0.125 8.148 8.190 0.138 0.000 0.423 99 K N 5.155 125.586 120.400 0.051 0.000 2.318 99 K HA 0.587 4.950 4.320 0.072 0.000 0.249 99 K C -1.247 175.349 176.600 -0.006 0.000 0.942 99 K CA -1.656 54.654 56.287 0.037 0.000 0.808 99 K CB 4.090 36.602 32.500 0.019 0.000 1.189 99 K HN 0.140 8.404 8.250 0.023 0.000 0.428 100 L N 1.195 122.415 121.223 -0.005 0.000 2.365 100 L HA 0.439 4.742 4.340 -0.061 0.000 0.267 100 L C -0.572 176.275 176.870 -0.038 0.000 1.033 100 L CA -2.363 52.458 54.840 -0.031 0.000 0.802 100 L CB -0.217 41.842 42.059 -0.001 0.000 1.267 100 L HN 0.048 8.286 8.230 0.014 0.000 0.457 101 P HA -0.060 4.339 4.420 -0.034 0.000 0.223 101 P C -0.848 176.427 177.300 -0.042 0.000 1.151 101 P CA 1.196 64.278 63.100 -0.032 0.000 0.787 101 P CB 0.536 32.227 31.700 -0.015 0.000 0.788 102 D N -1.935 118.435 120.400 -0.050 0.000 2.527 102 D HA 0.100 4.674 4.640 -0.109 0.000 0.242 102 D C -1.742 174.471 176.300 -0.145 0.000 1.285 102 D CA 0.018 53.962 54.000 -0.092 0.000 0.886 102 D CB 0.189 40.951 40.800 -0.063 0.000 1.402 102 D HN -0.422 7.893 8.370 -0.032 0.036 0.528 103 G N 0.401 109.075 108.800 -0.211 0.000 2.340 103 G HA2 -0.074 3.595 3.960 -0.485 0.000 0.299 103 G HA3 -0.074 3.806 3.960 -0.133 0.000 0.299 103 G C -1.513 173.162 174.900 -0.375 0.000 1.291 103 G CA 0.092 45.007 45.100 -0.309 0.000 0.841 103 G HN -0.276 7.899 8.290 -0.191 0.000 0.500 104 Y N -0.476 119.833 120.300 0.015 0.000 2.677 104 Y HA 0.252 4.817 4.550 0.025 0.000 0.428 104 Y C -0.345 175.593 175.900 0.065 0.000 1.390 104 Y CA -0.449 57.672 58.100 0.036 0.000 1.815 104 Y CB 1.261 39.746 38.460 0.042 0.000 1.738 104 Y HN -0.130 8.223 8.280 0.122 0.000 0.662 105 E N -1.421 118.953 120.200 0.289 0.000 2.288 105 E HA 0.431 5.035 4.350 0.197 -0.136 0.268 105 E C -1.383 175.389 176.600 0.287 0.000 0.885 105 E CA -1.357 55.173 56.400 0.217 0.000 0.767 105 E CB 2.873 32.656 29.700 0.138 0.000 1.220 105 E HN -0.216 8.350 8.360 0.343 0.000 0.427 106 F N 5.903 125.919 119.950 0.110 0.000 2.547 106 F HA 0.364 4.949 4.527 0.097 0.000 0.316 106 F C -2.166 173.709 175.800 0.125 0.000 1.121 106 F CA -0.595 57.473 58.000 0.114 0.000 0.911 106 F CB 3.177 42.256 39.000 0.131 0.000 1.179 106 F HN 0.047 8.542 8.300 0.325 0.000 0.443 107 K N 5.766 125.731 120.400 -0.725 0.000 2.207 107 K HA 0.796 5.237 4.320 -0.193 -0.237 0.255 107 K C -1.345 174.893 176.600 -0.603 0.000 0.941 107 K CA -1.944 54.071 56.287 -0.454 0.000 0.825 107 K CB 2.595 34.934 32.500 -0.268 0.000 1.119 107 K HN 0.064 7.794 8.250 -0.867 0.000 0.430 108 F N 3.573 123.306 119.950 -0.362 0.000 2.529 108 F HA 0.520 4.889 4.527 -0.264 0.000 0.320 108 F C -2.965 172.764 175.800 -0.118 0.000 1.118 108 F CA -3.227 54.649 58.000 -0.207 0.000 0.915 108 F CB 3.637 42.628 39.000 -0.015 0.000 1.161 108 F HN -0.183 8.127 8.300 0.017 0.000 0.445 109 P HA 0.049 4.237 4.420 -0.387 0.000 0.271 109 P C -1.442 175.465 177.300 -0.656 0.000 1.216 109 P CA -0.416 62.291 63.100 -0.656 0.000 0.771 109 P CB 0.953 32.320 31.700 -0.554 0.000 0.864 110 N N 2.813 121.363 118.700 -0.250 0.000 3.105 110 N HA -0.032 4.792 4.740 0.140 0.000 0.256 110 N C -0.317 175.180 175.510 -0.021 0.000 1.174 110 N CA -1.523 51.511 53.050 -0.026 0.000 1.030 110 N CB -0.926 37.541 38.487 -0.034 0.000 1.305 110 N HN 0.055 8.300 8.380 -0.225 0.000 0.509 111 R N 1.189 121.669 120.500 -0.033 0.000 2.174 111 R HA -0.363 3.950 4.340 -0.045 0.000 0.253 111 R C -0.585 175.741 176.300 0.043 0.000 1.165 111 R CA 2.147 58.243 56.100 -0.006 0.000 0.984 111 R CB -0.051 30.264 30.300 0.024 0.000 0.873 111 R HN -0.354 7.869 8.270 -0.077 0.000 0.456 112 L N -2.850 118.431 121.223 0.097 0.000 2.417 112 L HA -0.020 4.375 4.340 0.091 0.000 0.268 112 L C -0.630 176.305 176.870 0.109 0.000 1.158 112 L CA -0.505 54.403 54.840 0.114 0.000 0.819 112 L CB 0.682 42.838 42.059 0.162 0.000 1.112 112 L HN -0.439 7.839 8.230 0.132 0.031 0.458 113 N N -1.000 117.758 118.700 0.096 0.000 2.558 113 N HA 0.041 4.824 4.740 0.072 0.000 0.281 113 N C -0.757 174.831 175.510 0.131 0.000 1.219 113 N CA -0.836 52.267 53.050 0.088 0.000 0.942 113 N CB -0.176 38.344 38.487 0.056 0.000 1.241 113 N HN 0.020 8.452 8.380 0.088 0.000 0.511 114 L N 0.840 122.183 121.223 0.201 0.000 2.410 114 L HA -0.091 4.335 4.340 0.143 0.000 0.273 114 L C -0.180 176.862 176.870 0.287 0.000 1.144 114 L CA 0.016 54.984 54.840 0.214 0.000 0.863 114 L CB 0.694 42.887 42.059 0.223 0.000 1.140 114 L HN -0.650 7.639 8.230 0.232 0.080 0.463 115 E N 3.036 123.353 120.200 0.194 0.000 2.474 115 E HA -0.043 4.457 4.350 0.251 0.000 0.195 115 E C -1.001 175.713 176.600 0.191 0.000 1.039 115 E CA -0.191 56.330 56.400 0.202 0.000 0.881 115 E CB 0.573 30.346 29.700 0.122 0.000 0.970 115 E HN 0.252 8.696 8.360 0.139 0.000 0.486 116 A N -1.553 121.344 122.820 0.129 0.000 2.486 116 A HA 0.774 5.412 4.320 0.093 -0.262 0.300 116 A C -1.575 175.984 177.584 -0.041 0.000 1.048 116 A CA -1.495 50.580 52.037 0.063 0.000 0.696 116 A CB 3.085 22.119 19.000 0.057 0.000 1.278 116 A HN -0.533 7.637 8.150 0.118 0.050 0.405 117 I N 0.167 120.685 120.570 -0.087 0.000 2.321 117 I HA 0.092 4.244 4.170 -0.194 -0.098 0.291 117 I C -0.772 175.325 176.117 -0.032 0.000 0.998 117 I CA -1.736 59.476 61.300 -0.148 0.000 1.227 117 I CB -0.722 37.140 38.000 -0.230 0.000 1.368 117 I HN 0.166 8.334 8.210 -0.025 0.027 0.466 118 N N 6.294 125.000 118.700 0.009 0.000 2.257 118 N HA 0.107 4.859 4.740 0.020 0.000 0.200 118 N C -1.450 174.116 175.510 0.094 0.000 1.163 118 N CA 0.513 53.590 53.050 0.045 0.000 0.891 118 N CB 3.413 41.934 38.487 0.056 0.000 1.067 118 N HN 0.686 8.982 8.380 0.013 0.091 0.497 119 Y N 1.470 121.754 120.300 -0.027 0.000 2.335 119 Y HA 0.138 4.686 4.550 -0.003 0.000 0.338 119 Y C -2.478 173.422 175.900 -0.000 0.000 0.977 119 Y CA -0.208 57.887 58.100 -0.008 0.000 1.114 119 Y CB 3.039 41.497 38.460 -0.004 0.000 1.182 119 Y HN 0.196 8.448 8.280 0.169 0.129 0.463 120 M N 9.490 128.838 119.600 -0.419 0.000 2.149 120 M HA 0.558 5.163 4.480 -0.051 -0.155 0.273 120 M C -2.981 173.134 176.300 -0.309 0.000 0.972 120 M CA -0.436 54.739 55.300 -0.209 0.000 0.984 120 M CB 3.471 36.008 32.600 -0.105 0.000 1.699 120 M HN -0.101 7.776 8.290 -0.689 0.000 0.462 121 A N 4.964 127.690 122.820 -0.157 0.000 2.422 121 A HA 0.590 4.831 4.320 -0.130 0.000 0.302 121 A C -3.143 174.468 177.584 0.044 0.000 1.041 121 A CA -1.123 50.862 52.037 -0.087 0.000 0.708 121 A CB 4.389 23.364 19.000 -0.042 0.000 1.257 121 A HN 1.155 9.173 8.150 -0.011 0.125 0.414 122 A N 1.825 124.677 122.820 0.053 0.000 2.427 122 A HA 0.970 5.570 4.320 0.109 -0.214 0.298 122 A C -2.310 175.341 177.584 0.112 0.000 1.036 122 A CA -1.179 50.920 52.037 0.102 0.000 0.701 122 A CB 3.533 22.607 19.000 0.123 0.000 1.250 122 A HN -0.013 8.154 8.150 0.027 0.000 0.412 123 D N 2.219 122.692 120.400 0.121 0.000 2.891 123 D HA 0.246 4.938 4.640 0.082 -0.002 0.224 123 D C -1.493 174.853 176.300 0.078 0.000 1.321 123 D CA -0.220 53.834 54.000 0.090 0.000 0.929 123 D CB 3.237 44.077 40.800 0.066 0.000 1.551 123 D HN 0.186 8.635 8.370 0.130 0.000 0.574 124 G N 3.134 111.961 108.800 0.045 0.000 2.441 124 G HA2 0.057 4.005 3.960 -0.124 0.000 0.225 124 G HA3 0.057 4.019 3.960 -0.098 -0.061 0.225 124 G C -1.569 173.210 174.900 -0.200 0.000 1.200 124 G CA 0.574 45.615 45.100 -0.098 0.000 0.947 124 G HN -0.079 8.131 8.290 0.056 0.113 0.484 125 D N 0.038 120.067 120.400 -0.618 0.000 2.328 125 D HA 0.192 4.697 4.640 -0.225 0.000 0.226 125 D C -0.706 175.674 176.300 0.133 0.000 1.066 125 D CA 0.662 54.406 54.000 -0.427 0.000 0.861 125 D CB 0.872 41.196 40.800 -0.794 0.000 0.912 125 D HN 0.140 7.763 8.370 -1.245 0.000 0.521 126 F N 0.548 120.656 119.950 0.265 0.000 2.422 126 F HA 0.140 4.881 4.527 0.357 0.000 0.333 126 F C -2.126 173.747 175.800 0.121 0.000 1.095 126 F CA -1.350 56.863 58.000 0.354 0.000 1.038 126 F CB 2.689 41.926 39.000 0.395 0.000 1.156 126 F HN -0.709 7.735 8.300 0.392 0.091 0.483 127 K N 7.390 127.179 120.400 -1.019 0.000 2.358 127 K HA 0.316 4.369 4.320 -0.445 0.000 0.260 127 K C -1.904 174.078 176.600 -1.029 0.000 0.956 127 K CA -1.779 54.061 56.287 -0.744 0.000 0.834 127 K CB 3.161 35.430 32.500 -0.384 0.000 1.102 127 K HN 0.721 8.231 8.250 -1.043 0.114 0.431 128 I N 7.603 127.823 120.570 -0.582 0.000 2.304 128 I HA 0.043 4.042 4.170 -0.286 0.000 0.291 128 I C -1.250 174.784 176.117 -0.138 0.000 1.018 128 I CA 0.174 61.322 61.300 -0.252 0.000 1.260 128 I CB 0.768 38.801 38.000 0.055 0.000 1.390 128 I HN 0.806 8.803 8.210 -0.356 0.000 0.475 129 K N 6.650 126.986 120.400 -0.106 0.000 2.354 129 K HA 0.157 4.434 4.320 -0.071 0.000 0.194 129 K C -0.369 176.215 176.600 -0.027 0.000 1.045 129 K CA 0.988 57.235 56.287 -0.066 0.000 1.026 129 K CB 0.893 33.351 32.500 -0.069 0.000 0.866 129 K HN 0.248 8.435 8.250 -0.105 0.000 0.530 130 C N -2.928 116.369 119.300 -0.004 0.000 3.082 130 C HA 0.190 4.654 4.460 0.006 0.000 0.324 130 C C -2.276 172.733 174.990 0.031 0.000 1.210 130 C CA -0.538 58.486 59.018 0.011 0.000 1.366 130 C CB 2.728 30.474 27.740 0.010 0.000 1.756 130 C HN -0.582 7.649 8.230 0.002 0.000 0.485 131 V N 4.418 124.353 119.914 0.034 0.000 2.487 131 V HA 0.151 4.302 4.120 0.052 0.000 0.298 131 V C -1.149 174.983 176.094 0.064 0.000 1.028 131 V CA -0.693 61.636 62.300 0.050 0.000 0.860 131 V CB 2.239 34.090 31.823 0.046 0.000 0.991 131 V HN 0.143 8.349 8.190 0.027 0.000 0.427 132 A N 7.976 130.838 122.820 0.071 0.000 2.342 132 A HA 0.508 4.889 4.320 0.102 0.000 0.323 132 A C -2.386 175.280 177.584 0.137 0.000 1.125 132 A CA -1.480 50.611 52.037 0.090 0.000 0.785 132 A CB 3.016 22.045 19.000 0.047 0.000 1.221 132 A HN 0.421 8.605 8.150 0.058 0.000 0.463 133 F N 3.265 123.219 119.950 0.006 0.000 2.388 133 F HA 0.090 4.624 4.527 0.012 0.000 0.358 133 F C -0.689 175.119 175.800 0.013 0.000 1.122 133 F CA -0.623 57.383 58.000 0.010 0.000 1.056 133 F CB 1.479 40.484 39.000 0.009 0.000 1.155 133 F HN 0.104 8.566 8.300 0.271 0.000 0.461 134 D N 0.000 120.048 120.400 -0.587 0.000 6.856 134 D HA 0.000 4.558 4.640 -0.340 -0.122 0.175 134 D CA 0.000 53.760 54.000 -0.400 0.000 0.868 134 D CB 0.000 40.466 40.800 -0.557 0.000 0.688 134 D HN 0.000 7.994 8.370 -0.626 0.000 0.683