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 2d85_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNDD IIVNWVNETL REAEKSSSIS SFKDPKISTS LPVLDLIDAI DATA SEQUENCE QPGSINYDLL KTENLNDDEK LNNAKYAISM ARKIGARVYA LPEDLVEVNP DATA SEQUENCE KMVMTVFACL MGKGMKRVSG PSSG 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 3.987 3.960 0.045 0.000 0.244 1 G C 0.000 174.948 174.900 0.079 0.000 0.946 1 G CA 0.000 45.139 45.100 0.065 0.000 0.502 2 S N 0.855 116.598 115.700 0.073 0.000 2.930 2 S HA -0.009 4.513 4.470 0.088 0.000 0.257 2 S C -0.316 174.309 174.600 0.041 0.000 1.208 2 S CA -0.237 58.001 58.200 0.064 0.000 1.233 2 S CB -0.936 62.289 63.200 0.042 0.000 0.900 2 S HN 0.398 8.747 8.310 0.064 0.000 0.472 3 S N 2.950 118.674 115.700 0.039 0.000 2.466 3 S HA -0.164 4.319 4.470 0.021 0.000 0.286 3 S C -0.383 174.230 174.600 0.023 0.000 1.221 3 S CA 1.248 59.464 58.200 0.026 0.000 1.091 3 S CB 0.034 63.246 63.200 0.021 0.000 0.956 3 S HN -0.337 7.878 8.310 0.045 0.122 0.501 4 G N 5.928 114.739 108.800 0.018 0.000 2.217 4 G HA2 -0.105 3.862 3.960 0.012 0.000 0.126 4 G HA3 -0.105 3.865 3.960 0.017 0.000 0.126 4 G C -1.552 173.355 174.900 0.012 0.000 1.293 4 G CA -0.445 44.663 45.100 0.015 0.000 1.219 4 G HN -0.015 8.284 8.290 0.016 0.000 0.477 5 S N 3.271 118.978 115.700 0.011 0.000 2.505 5 S HA 0.098 4.571 4.470 0.006 0.000 0.280 5 S C -0.893 173.710 174.600 0.005 0.000 1.197 5 S CA -1.257 56.947 58.200 0.008 0.000 1.138 5 S CB 0.389 63.593 63.200 0.008 0.000 1.010 5 S HN 0.215 8.533 8.310 0.014 0.000 0.480 6 S N 5.831 121.532 115.700 0.001 0.000 2.437 6 S HA -0.072 4.392 4.470 -0.010 0.000 0.304 6 S C 0.162 174.752 174.600 -0.016 0.000 1.167 6 S CA 0.989 59.183 58.200 -0.010 0.000 1.106 6 S CB -0.643 62.549 63.200 -0.012 0.000 1.099 6 S HN 0.555 8.867 8.310 0.002 0.000 0.524 7 G N 6.137 114.927 108.800 -0.017 0.000 4.205 7 G HA2 -0.158 3.787 3.960 -0.025 0.000 0.200 7 G HA3 -0.158 3.795 3.960 -0.011 0.000 0.200 7 G C -0.741 174.157 174.900 -0.004 0.000 1.190 7 G CA -0.144 44.947 45.100 -0.015 0.000 0.861 7 G HN -0.201 8.080 8.290 -0.015 0.000 0.326 8 N N 1.600 120.303 118.700 0.005 0.000 2.206 8 N HA -0.214 4.536 4.740 0.017 0.000 0.226 8 N C 0.400 175.929 175.510 0.031 0.000 1.272 8 N CA 1.265 54.326 53.050 0.018 0.000 0.863 8 N CB 0.672 39.172 38.487 0.021 0.000 1.092 8 N HN -0.295 8.088 8.380 0.004 0.000 0.440 9 D N -0.459 119.972 120.400 0.052 0.000 2.348 9 D HA 0.005 4.697 4.640 0.087 0.000 0.211 9 D C 0.688 177.073 176.300 0.142 0.000 0.998 9 D CA 1.990 56.047 54.000 0.096 0.000 0.873 9 D CB 0.340 41.195 40.800 0.093 0.000 0.925 9 D HN 0.439 8.837 8.370 0.047 0.000 0.524 10 D N -0.013 120.442 120.400 0.092 0.000 2.317 10 D HA -0.082 4.621 4.640 0.104 0.000 0.211 10 D C 1.159 177.471 176.300 0.020 0.000 0.966 10 D CA 2.857 56.898 54.000 0.068 0.000 0.876 10 D CB 0.222 41.050 40.800 0.046 0.000 0.927 10 D HN -0.290 8.348 8.370 0.067 -0.228 0.519 11 I N -0.337 120.251 120.570 0.029 0.000 2.676 11 I HA -0.294 3.893 4.170 0.029 0.000 0.259 11 I C 0.688 176.824 176.117 0.031 0.000 1.194 11 I CA 1.814 63.131 61.300 0.028 0.000 1.473 11 I CB 0.127 38.139 38.000 0.020 0.000 1.096 11 I HN -0.854 7.330 8.210 0.040 0.050 0.443 12 I N -1.019 119.557 120.570 0.010 0.000 2.315 12 I HA -0.405 3.786 4.170 0.034 0.000 0.251 12 I C 1.473 177.473 176.117 -0.194 0.000 1.125 12 I CA 3.476 64.760 61.300 -0.026 0.000 1.392 12 I CB -0.565 37.475 38.000 0.066 0.000 1.065 12 I HN -0.709 7.489 8.210 0.043 0.038 0.424 13 V N -1.211 118.544 119.914 -0.266 0.000 2.374 13 V HA -0.376 3.443 4.120 -0.502 0.000 0.241 13 V C 1.181 177.179 176.094 -0.160 0.000 1.034 13 V CA 3.400 65.498 62.300 -0.337 0.000 1.037 13 V CB -0.105 31.509 31.823 -0.349 0.000 0.682 13 V HN -0.694 7.353 8.190 -0.197 0.025 0.463 14 N N 0.316 118.975 118.700 -0.070 0.000 2.060 14 N HA -0.422 4.289 4.740 -0.049 0.000 0.195 14 N C 1.306 176.834 175.510 0.029 0.000 1.028 14 N CA 4.050 57.089 53.050 -0.018 0.000 0.861 14 N CB 0.115 38.612 38.487 0.016 0.000 1.029 14 N HN -0.840 7.499 8.380 -0.069 0.000 0.428 15 W N 0.992 122.232 121.300 -0.100 0.000 2.317 15 W HA -0.361 4.270 4.660 -0.049 0.000 0.318 15 W C 1.680 178.152 176.519 -0.078 0.000 1.227 15 W CA 4.903 62.206 57.345 -0.071 0.000 1.269 15 W CB -0.040 29.387 29.460 -0.055 0.000 1.155 15 W HN 0.316 8.626 8.180 0.216 0.000 0.484 16 V N -2.282 117.577 119.914 -0.091 0.000 2.278 16 V HA -0.695 3.164 4.120 -0.435 0.000 0.251 16 V C 2.396 178.329 176.094 -0.269 0.000 1.062 16 V CA 4.493 66.628 62.300 -0.274 0.000 1.038 16 V CB -0.885 30.777 31.823 -0.268 0.000 0.646 16 V HN -0.754 7.490 8.190 0.090 0.000 0.447 17 N N -0.378 118.208 118.700 -0.190 0.000 2.039 17 N HA -0.337 4.325 4.740 -0.130 0.000 0.193 17 N C 2.414 177.829 175.510 -0.158 0.000 1.044 17 N CA 3.639 56.602 53.050 -0.145 0.000 0.847 17 N CB 0.027 38.451 38.487 -0.105 0.000 1.030 17 N HN -0.362 7.917 8.380 -0.163 0.004 0.422 18 E N 0.497 120.602 120.200 -0.158 0.000 2.033 18 E HA -0.312 3.977 4.350 -0.102 0.000 0.199 18 E C 2.366 178.835 176.600 -0.219 0.000 1.011 18 E CA 3.408 59.720 56.400 -0.146 0.000 0.815 18 E CB -0.298 29.345 29.700 -0.095 0.000 0.755 18 E HN 0.159 8.439 8.360 -0.133 0.000 0.451 19 T N 1.751 116.062 114.554 -0.406 0.000 2.680 19 T HA -0.424 3.706 4.350 -0.365 0.000 0.268 19 T C 2.162 176.692 174.700 -0.284 0.000 1.033 19 T CA 4.707 66.524 62.100 -0.471 0.000 1.152 19 T CB -0.152 68.154 68.868 -0.936 0.000 0.859 19 T HN 0.235 8.160 8.240 -0.525 0.000 0.452 20 L N -0.776 120.301 121.223 -0.243 0.000 2.109 20 L HA -0.258 4.001 4.340 -0.134 0.000 0.207 20 L C 1.856 178.662 176.870 -0.107 0.000 1.086 20 L CA 3.117 57.870 54.840 -0.146 0.000 0.760 20 L CB -0.450 41.541 42.059 -0.112 0.000 0.910 20 L HN -0.655 7.316 8.230 -0.281 0.091 0.437 21 R N 0.270 120.707 120.500 -0.106 0.000 2.070 21 R HA -0.287 4.016 4.340 -0.062 0.000 0.233 21 R C 2.899 179.159 176.300 -0.068 0.000 1.137 21 R CA 2.553 58.608 56.100 -0.075 0.000 0.945 21 R CB -0.459 29.800 30.300 -0.068 0.000 0.845 21 R HN 0.335 8.440 8.270 -0.129 0.088 0.430 22 E N -1.067 119.086 120.200 -0.078 0.000 2.265 22 E HA -0.176 4.145 4.350 -0.047 0.000 0.196 22 E C 1.063 177.628 176.600 -0.059 0.000 0.996 22 E CA 2.471 58.834 56.400 -0.061 0.000 0.832 22 E CB -0.556 29.107 29.700 -0.061 0.000 0.756 22 E HN 0.379 8.680 8.360 -0.099 0.000 0.491 23 A N -3.015 119.761 122.820 -0.073 0.000 2.238 23 A HA -0.038 4.249 4.320 -0.055 0.000 0.210 23 A C -1.124 176.425 177.584 -0.059 0.000 1.179 23 A CA -0.142 51.856 52.037 -0.065 0.000 0.827 23 A CB 0.694 19.648 19.000 -0.077 0.000 0.856 23 A HN -0.715 7.230 8.150 -0.090 0.151 0.488 24 E N -6.152 114.014 120.200 -0.056 0.000 2.442 24 E HA -0.375 3.949 4.350 -0.044 0.000 0.256 24 E C -0.801 175.768 176.600 -0.052 0.000 1.095 24 E CA 0.899 57.270 56.400 -0.049 0.000 0.747 24 E CB -3.195 26.478 29.700 -0.045 0.000 1.310 24 E HN -0.313 7.813 8.360 -0.060 0.199 0.396 25 K N -1.103 119.266 120.400 -0.051 0.000 2.090 25 K HA 0.158 4.447 4.320 -0.050 0.000 0.249 25 K C -0.158 176.431 176.600 -0.018 0.000 0.995 25 K CA -1.333 54.931 56.287 -0.038 0.000 0.914 25 K CB 1.065 33.547 32.500 -0.031 0.000 1.057 25 K HN -0.173 7.938 8.250 -0.056 0.106 0.462 26 S N 0.272 115.979 115.700 0.010 0.000 2.568 26 S HA 0.182 4.655 4.470 0.006 0.000 0.232 26 S C -0.758 173.864 174.600 0.037 0.000 0.975 26 S CA -0.125 58.089 58.200 0.023 0.000 0.949 26 S CB 0.419 63.642 63.200 0.039 0.000 0.829 26 S HN 0.479 8.803 8.310 0.024 0.000 0.479 27 S N 0.396 116.118 115.700 0.037 0.000 2.578 27 S HA 0.281 4.776 4.470 0.042 0.000 0.301 27 S C -1.693 172.912 174.600 0.009 0.000 1.091 27 S CA -0.453 57.771 58.200 0.040 0.000 1.032 27 S CB 2.144 65.387 63.200 0.072 0.000 1.064 27 S HN -0.390 7.857 8.310 0.028 0.079 0.508 28 S N -0.766 114.939 115.700 0.009 0.000 2.643 28 S HA 0.278 4.727 4.470 -0.036 0.000 0.266 28 S C -2.257 172.335 174.600 -0.014 0.000 1.130 28 S CA -0.707 57.481 58.200 -0.020 0.000 0.817 28 S CB 1.709 64.889 63.200 -0.033 0.000 1.107 28 S HN -0.070 8.254 8.310 0.023 0.000 0.471 29 I N -6.359 114.179 120.570 -0.053 0.000 2.969 29 I HA 0.403 4.750 4.170 -0.018 -0.188 0.307 29 I C -1.541 174.526 176.117 -0.084 0.000 1.149 29 I CA -1.593 59.672 61.300 -0.058 0.000 1.008 29 I CB 3.526 41.470 38.000 -0.093 0.000 1.232 29 I HN -0.010 8.152 8.210 -0.081 0.000 0.435 30 S N 0.796 116.458 115.700 -0.064 0.000 2.527 30 S HA 0.188 4.619 4.470 -0.065 0.000 0.227 30 S C -0.424 174.126 174.600 -0.083 0.000 1.059 30 S CA 0.837 59.001 58.200 -0.060 0.000 0.919 30 S CB 1.146 64.331 63.200 -0.025 0.000 0.805 30 S HN 0.256 8.700 8.310 -0.040 -0.159 0.500 31 S N -2.319 113.327 115.700 -0.090 0.000 2.636 31 S HA 0.172 4.516 4.470 -0.211 0.000 0.266 31 S C -0.995 173.558 174.600 -0.078 0.000 1.147 31 S CA -0.460 57.678 58.200 -0.104 0.000 0.815 31 S CB 1.214 64.421 63.200 0.013 0.000 1.119 31 S HN -0.755 7.516 8.310 -0.064 0.000 0.470 32 F N 1.039 121.008 119.950 0.031 0.000 2.346 32 F HA -0.267 4.333 4.527 0.121 0.000 0.301 32 F C -0.243 175.615 175.800 0.097 0.000 1.070 32 F CA 2.395 60.446 58.000 0.084 0.000 1.407 32 F CB 0.282 39.329 39.000 0.078 0.000 1.072 32 F HN 0.170 8.515 8.300 0.075 0.000 0.543 33 K N -2.484 118.044 120.400 0.214 0.000 3.109 33 K HA 0.081 4.495 4.320 0.157 0.000 0.214 33 K C -1.367 175.291 176.600 0.096 0.000 1.196 33 K CA -1.023 55.351 56.287 0.146 0.000 1.115 33 K CB -0.156 32.415 32.500 0.118 0.000 1.103 33 K HN -0.549 7.746 8.250 0.181 0.064 0.467 34 D N 1.451 121.907 120.400 0.093 0.000 2.302 34 D HA 0.185 4.852 4.640 0.045 0.000 0.248 34 D C -0.773 175.565 176.300 0.064 0.000 1.094 34 D CA -2.736 51.301 54.000 0.062 0.000 0.897 34 D CB 2.108 42.936 40.800 0.047 0.000 1.200 34 D HN -0.519 7.859 8.370 0.122 0.066 0.429 35 P HA -0.045 4.398 4.420 0.039 0.000 0.216 35 P C 0.808 178.130 177.300 0.036 0.000 1.153 35 P CA 1.914 65.036 63.100 0.037 0.000 0.844 35 P CB 0.398 32.114 31.700 0.026 0.000 0.787 36 K N -2.145 118.277 120.400 0.035 0.000 2.218 36 K HA -0.287 4.048 4.320 0.024 0.000 0.205 36 K C 2.187 178.814 176.600 0.045 0.000 1.046 36 K CA 2.585 58.892 56.287 0.034 0.000 0.933 36 K CB -1.260 31.259 32.500 0.033 0.000 0.728 36 K HN -0.217 8.076 8.250 0.033 -0.024 0.454 37 I N -0.202 120.408 120.570 0.067 0.000 2.335 37 I HA -0.441 3.784 4.170 0.091 0.000 0.251 37 I C 2.582 178.725 176.117 0.043 0.000 1.129 37 I CA 3.427 64.775 61.300 0.080 0.000 1.402 37 I CB -0.529 37.544 38.000 0.122 0.000 1.069 37 I HN 0.419 8.805 8.210 0.071 -0.133 0.424 38 S N 0.128 115.849 115.700 0.034 0.000 2.402 38 S HA -0.283 4.292 4.470 0.019 -0.094 0.233 38 S C 1.511 176.115 174.600 0.006 0.000 1.030 38 S CA 3.965 62.176 58.200 0.019 0.000 1.003 38 S CB -0.090 63.120 63.200 0.016 0.000 0.813 38 S HN 0.356 8.540 8.310 0.040 0.150 0.477 39 T N -5.787 108.769 114.554 0.004 0.000 3.081 39 T HA -0.012 4.326 4.350 -0.019 0.000 0.250 39 T C -0.025 174.666 174.700 -0.015 0.000 1.100 39 T CA 0.401 62.493 62.100 -0.013 0.000 1.038 39 T CB 0.542 69.397 68.868 -0.021 0.000 0.962 39 T HN -0.485 7.630 8.240 0.013 0.133 0.516 40 S N -1.594 114.108 115.700 0.003 0.000 3.586 40 S HA -0.447 4.071 4.470 0.010 -0.042 0.309 40 S C -0.006 174.604 174.600 0.017 0.000 1.195 40 S CA 1.088 59.292 58.200 0.006 0.000 0.895 40 S CB -1.981 61.218 63.200 -0.002 0.000 0.983 40 S HN 0.134 8.234 8.310 0.014 0.219 0.563 41 L N 0.215 121.451 121.223 0.022 0.000 2.005 41 L HA -0.042 4.300 4.340 0.004 0.000 0.207 41 L C -0.781 176.135 176.870 0.077 0.000 1.072 41 L CA 5.478 60.337 54.840 0.032 0.000 0.744 41 L CB -1.873 40.202 42.059 0.027 0.000 0.895 41 L HN -0.775 7.439 8.230 0.021 0.029 0.433 42 P HA -0.125 4.352 4.420 0.095 0.000 0.221 42 P C 1.127 178.545 177.300 0.198 0.000 1.150 42 P CA 2.787 65.968 63.100 0.135 0.000 0.800 42 P CB -0.520 31.276 31.700 0.161 0.000 0.787 43 V N -2.502 117.501 119.914 0.148 0.000 2.878 43 V HA -0.177 4.028 4.120 0.142 0.000 0.250 43 V C 1.397 177.525 176.094 0.056 0.000 1.075 43 V CA 2.779 65.116 62.300 0.063 0.000 1.096 43 V CB 0.084 31.837 31.823 -0.117 0.000 0.724 43 V HN -0.459 7.676 8.190 0.110 0.121 0.467 44 L N 0.016 121.281 121.223 0.071 0.000 2.084 44 L HA -0.336 4.050 4.340 0.077 0.000 0.202 44 L C 1.768 178.713 176.870 0.125 0.000 1.074 44 L CA 3.247 58.143 54.840 0.094 0.000 0.757 44 L CB -0.156 41.961 42.059 0.096 0.000 0.918 44 L HN -0.247 7.838 8.230 0.069 0.187 0.444 45 D N -1.047 119.436 120.400 0.139 0.000 2.178 45 D HA -0.262 4.475 4.640 0.162 0.000 0.201 45 D C 2.297 178.628 176.300 0.052 0.000 0.980 45 D CA 3.641 57.717 54.000 0.126 0.000 0.842 45 D CB -0.415 40.459 40.800 0.123 0.000 0.948 45 D HN 0.015 8.463 8.370 0.130 0.000 0.472 46 L N -0.341 120.913 121.223 0.050 0.000 2.042 46 L HA -0.277 4.008 4.340 -0.091 0.000 0.210 46 L C 1.074 177.949 176.870 0.008 0.000 1.076 46 L CA 3.170 58.010 54.840 -0.001 0.000 0.749 46 L CB -0.130 41.987 42.059 0.098 0.000 0.893 46 L HN -0.811 7.453 8.230 0.085 0.016 0.432 47 I N -2.563 118.042 120.570 0.059 0.000 2.163 47 I HA -0.560 3.661 4.170 0.085 0.000 0.240 47 I C 1.878 178.021 176.117 0.043 0.000 1.081 47 I CA 4.231 65.568 61.300 0.062 0.000 1.353 47 I CB -0.502 37.528 38.000 0.051 0.000 1.054 47 I HN -0.970 7.279 8.210 0.072 0.005 0.407 48 D N 0.856 121.285 120.400 0.048 0.000 2.133 48 D HA -0.372 4.489 4.640 0.038 -0.198 0.195 48 D C 1.369 177.672 176.300 0.006 0.000 0.997 48 D CA 3.020 57.042 54.000 0.037 0.000 0.840 48 D CB 0.227 41.060 40.800 0.055 0.000 0.947 48 D HN -0.668 7.742 8.370 0.067 0.000 0.452 49 A N -2.363 120.447 122.820 -0.016 0.000 1.986 49 A HA -0.295 3.996 4.320 -0.048 0.000 0.220 49 A C 1.480 179.042 177.584 -0.037 0.000 1.171 49 A CA 2.425 54.432 52.037 -0.050 0.000 0.640 49 A CB 0.090 19.028 19.000 -0.103 0.000 0.811 49 A HN -0.014 8.124 8.150 -0.008 0.007 0.451 50 I N -4.993 115.572 120.570 -0.008 0.000 2.628 50 I HA -0.169 4.016 4.170 0.023 0.000 0.255 50 I C 0.532 176.669 176.117 0.033 0.000 1.119 50 I CA 1.439 62.757 61.300 0.030 0.000 1.448 50 I CB 0.999 39.051 38.000 0.088 0.000 1.133 50 I HN -0.626 7.432 8.210 -0.001 0.152 0.438 51 Q N -0.471 119.347 119.800 0.031 0.000 2.558 51 Q HA 0.482 4.837 4.340 0.025 0.000 0.252 51 Q C -2.065 173.948 176.000 0.021 0.000 1.015 51 Q CA -3.591 52.228 55.803 0.027 0.000 0.720 51 Q CB 2.331 31.088 28.738 0.031 0.000 1.215 51 Q HN -0.219 8.008 8.270 0.032 0.062 0.500 52 P HA -0.120 4.473 4.420 0.007 -0.168 0.271 52 P C 0.094 177.403 177.300 0.015 0.000 1.226 52 P CA -0.136 62.968 63.100 0.007 0.000 0.765 52 P CB -0.286 31.411 31.700 -0.004 0.000 0.835 53 G N 6.662 115.476 108.800 0.024 0.000 2.428 53 G HA2 -0.212 3.765 3.960 0.029 0.000 0.199 53 G HA3 -0.212 3.763 3.960 0.025 0.000 0.199 53 G C 0.483 175.414 174.900 0.051 0.000 1.005 53 G CA 0.267 45.386 45.100 0.031 0.000 0.671 53 G HN 0.000 8.463 8.290 0.027 -0.157 0.485 54 S N 1.443 117.174 115.700 0.051 0.000 2.325 54 S HA -0.156 4.344 4.470 0.050 0.000 0.213 54 S C 0.339 175.013 174.600 0.123 0.000 1.031 54 S CA 2.483 60.718 58.200 0.057 0.000 0.984 54 S CB 0.606 63.819 63.200 0.022 0.000 0.939 54 S HN -0.585 7.690 8.310 0.041 0.060 0.438 55 I N 0.608 121.266 120.570 0.146 0.000 2.533 55 I HA -0.136 4.280 4.170 0.410 0.000 0.284 55 I C -1.034 175.232 176.117 0.248 0.000 1.109 55 I CA -0.050 61.410 61.300 0.267 0.000 1.412 55 I CB -0.623 37.534 38.000 0.261 0.000 1.396 55 I HN 0.009 8.282 8.210 0.105 0.000 0.543 56 N N 8.028 126.886 118.700 0.263 0.000 2.696 56 N HA 0.178 5.018 4.740 0.166 0.000 0.246 56 N C 0.134 175.757 175.510 0.189 0.000 1.057 56 N CA -2.202 50.956 53.050 0.180 0.000 0.867 56 N CB 0.838 39.392 38.487 0.112 0.000 1.141 56 N HN 0.145 8.721 8.380 0.326 0.000 0.517 57 Y N 4.695 124.996 120.300 0.001 0.000 2.219 57 Y HA -0.413 4.123 4.550 -0.023 0.000 0.283 57 Y C 0.352 176.226 175.900 -0.042 0.000 1.191 57 Y CA 2.388 60.476 58.100 -0.019 0.000 1.199 57 Y CB -0.106 38.349 38.460 -0.008 0.000 0.972 57 Y HN 0.531 9.094 8.280 0.471 0.000 0.527 58 D N -2.380 118.092 120.400 0.119 0.000 2.133 58 D HA -0.196 4.471 4.640 0.045 0.000 0.195 58 D C 1.311 177.596 176.300 -0.025 0.000 0.997 58 D CA 2.358 56.381 54.000 0.039 0.000 0.840 58 D CB 0.072 40.890 40.800 0.030 0.000 0.947 58 D HN 0.027 8.448 8.370 0.145 0.036 0.452 59 L N -3.923 117.258 121.223 -0.069 0.000 2.209 59 L HA -0.109 4.162 4.340 -0.116 0.000 0.207 59 L C 0.461 177.201 176.870 -0.217 0.000 1.094 59 L CA 0.785 55.531 54.840 -0.157 0.000 0.790 59 L CB 0.548 42.464 42.059 -0.238 0.000 0.932 59 L HN -0.117 7.981 8.230 -0.043 0.107 0.447 60 L N -4.477 116.610 121.223 -0.226 0.000 2.468 60 L HA -0.304 3.863 4.340 -0.288 0.000 0.253 60 L C -0.064 176.692 176.870 -0.191 0.000 1.237 60 L CA 0.791 55.479 54.840 -0.254 0.000 0.823 60 L CB 0.485 42.356 42.059 -0.314 0.000 1.124 60 L HN -0.870 7.169 8.230 -0.169 0.089 0.504 61 K N -2.932 117.357 120.400 -0.184 0.000 2.313 61 K HA 0.082 4.454 4.320 -0.109 -0.117 0.215 61 K C 0.577 177.092 176.600 -0.142 0.000 1.109 61 K CA 0.093 56.301 56.287 -0.132 0.000 0.895 61 K CB 1.544 33.984 32.500 -0.100 0.000 1.234 61 K HN 0.114 8.245 8.250 -0.198 0.000 0.463 62 T N -2.220 112.240 114.554 -0.157 0.000 3.830 62 T HA -0.314 3.964 4.350 -0.119 0.000 0.351 62 T C -1.649 173.002 174.700 -0.082 0.000 0.758 62 T CA 1.208 63.222 62.100 -0.144 0.000 1.857 62 T CB -0.711 68.009 68.868 -0.246 0.000 1.864 62 T HN 0.165 8.314 8.240 -0.152 0.000 0.772 63 E N -2.239 117.923 120.200 -0.064 0.000 2.294 63 E HA 0.105 4.437 4.350 -0.030 0.000 0.272 63 E C -1.169 175.412 176.600 -0.032 0.000 0.896 63 E CA -0.953 55.424 56.400 -0.039 0.000 0.802 63 E CB 0.992 30.672 29.700 -0.033 0.000 1.267 63 E HN -0.518 7.769 8.360 -0.071 0.030 0.406 64 N N 0.300 118.986 118.700 -0.023 0.000 2.708 64 N HA -0.448 4.282 4.740 -0.015 0.000 0.251 64 N C -0.742 174.754 175.510 -0.022 0.000 1.017 64 N CA 0.559 53.598 53.050 -0.019 0.000 0.742 64 N CB -1.008 37.470 38.487 -0.015 0.000 0.943 64 N HN 0.222 8.590 8.380 -0.020 0.000 0.539 65 L N -2.285 118.922 121.223 -0.027 0.000 2.428 65 L HA -0.243 4.076 4.340 -0.034 0.000 0.266 65 L C 0.120 176.977 176.870 -0.021 0.000 1.269 65 L CA 1.260 56.083 54.840 -0.029 0.000 0.821 65 L CB 0.449 42.488 42.059 -0.033 0.000 1.095 65 L HN -0.213 7.991 8.230 -0.029 0.008 0.559 66 N N -4.093 114.595 118.700 -0.020 0.000 3.046 66 N HA -0.053 4.680 4.740 -0.012 0.000 0.243 66 N C -0.754 174.748 175.510 -0.013 0.000 1.452 66 N CA -1.009 52.032 53.050 -0.015 0.000 0.882 66 N CB 2.200 40.678 38.487 -0.014 0.000 1.425 66 N HN -0.238 8.206 8.380 -0.023 -0.078 0.517 67 D N -0.147 120.247 120.400 -0.010 0.000 2.244 67 D HA -0.377 4.259 4.640 -0.007 0.000 0.197 67 D C 1.158 177.452 176.300 -0.011 0.000 1.006 67 D CA 3.683 57.678 54.000 -0.008 0.000 0.888 67 D CB -0.025 40.771 40.800 -0.006 0.000 0.912 67 D HN 0.526 8.891 8.370 -0.008 0.000 0.452 68 D N -1.799 118.593 120.400 -0.013 0.000 2.113 68 D HA -0.108 4.524 4.640 -0.012 0.000 0.206 68 D C 1.766 178.055 176.300 -0.019 0.000 0.979 68 D CA 2.870 56.862 54.000 -0.014 0.000 0.862 68 D CB -0.099 40.692 40.800 -0.015 0.000 1.013 68 D HN -0.033 8.299 8.370 -0.013 0.031 0.455 69 E N -0.196 119.990 120.200 -0.023 0.000 2.023 69 E HA -0.453 3.875 4.350 -0.035 0.000 0.196 69 E C 2.027 178.609 176.600 -0.030 0.000 1.003 69 E CA 3.140 59.520 56.400 -0.032 0.000 0.809 69 E CB -0.510 29.167 29.700 -0.038 0.000 0.755 69 E HN 0.218 8.565 8.360 -0.022 0.000 0.449 70 K N -2.006 118.379 120.400 -0.025 0.000 2.097 70 K HA -0.438 3.866 4.320 -0.026 0.000 0.214 70 K C 2.354 178.945 176.600 -0.015 0.000 1.052 70 K CA 3.224 59.499 56.287 -0.020 0.000 0.932 70 K CB -0.447 32.045 32.500 -0.014 0.000 0.716 70 K HN 0.178 8.391 8.250 -0.023 0.023 0.455 71 L N -0.892 120.323 121.223 -0.013 0.000 1.955 71 L HA -0.330 4.006 4.340 -0.007 0.000 0.213 71 L C 1.264 178.133 176.870 -0.002 0.000 1.072 71 L CA 2.754 57.589 54.840 -0.008 0.000 0.755 71 L CB -0.461 41.593 42.059 -0.009 0.000 0.888 71 L HN -0.781 7.433 8.230 -0.014 0.007 0.432 72 N N -0.968 117.728 118.700 -0.007 0.000 2.144 72 N HA -0.541 4.207 4.740 0.012 0.000 0.195 72 N C 2.407 177.929 175.510 0.020 0.000 1.006 72 N CA 3.418 56.467 53.050 -0.001 0.000 0.880 72 N CB -0.660 37.810 38.487 -0.028 0.000 1.018 72 N HN -0.485 7.887 8.380 -0.013 0.000 0.443 73 N N 0.346 119.047 118.700 0.001 0.000 2.142 73 N HA -0.183 4.574 4.740 0.028 0.000 0.186 73 N C 1.559 177.104 175.510 0.057 0.000 1.023 73 N CA 2.967 56.029 53.050 0.020 0.000 0.852 73 N CB -0.682 37.793 38.487 -0.020 0.000 0.998 73 N HN -0.169 8.097 8.380 -0.016 0.105 0.424 74 A N 1.222 124.056 122.820 0.024 0.000 1.902 74 A HA -0.266 4.055 4.320 0.001 0.000 0.217 74 A C 1.969 179.563 177.584 0.016 0.000 1.181 74 A CA 3.072 55.114 52.037 0.009 0.000 0.623 74 A CB -0.658 18.338 19.000 -0.008 0.000 0.818 74 A HN 0.161 8.221 8.150 0.010 0.096 0.443 75 K N -1.939 118.480 120.400 0.032 0.000 2.097 75 K HA -0.353 3.966 4.320 -0.001 0.000 0.206 75 K C 2.312 178.949 176.600 0.062 0.000 1.049 75 K CA 3.128 59.433 56.287 0.031 0.000 0.933 75 K CB -0.128 32.393 32.500 0.034 0.000 0.717 75 K HN -0.267 8.002 8.250 0.031 0.000 0.442 76 Y N 0.560 120.842 120.300 -0.029 0.000 2.133 76 Y HA -0.438 4.101 4.550 -0.018 0.000 0.287 76 Y C 1.222 177.110 175.900 -0.020 0.000 1.134 76 Y CA 3.292 61.378 58.100 -0.022 0.000 1.133 76 Y CB -0.062 38.385 38.460 -0.023 0.000 0.987 76 Y HN -0.421 7.979 8.280 0.200 0.000 0.502 77 A N -0.496 122.347 122.820 0.038 0.000 1.869 77 A HA -0.448 3.837 4.320 -0.058 0.000 0.218 77 A C 1.988 179.507 177.584 -0.108 0.000 1.203 77 A CA 3.437 55.447 52.037 -0.046 0.000 0.638 77 A CB -0.828 18.166 19.000 -0.010 0.000 0.831 77 A HN -0.028 8.209 8.150 0.145 0.000 0.450 78 I N -3.196 117.326 120.570 -0.081 0.000 2.208 78 I HA -0.602 3.522 4.170 -0.077 0.000 0.245 78 I C 1.945 178.001 176.117 -0.101 0.000 1.097 78 I CA 3.882 65.133 61.300 -0.082 0.000 1.363 78 I CB -0.429 37.531 38.000 -0.067 0.000 1.051 78 I HN -0.529 7.648 8.210 -0.054 0.000 0.413 79 S N -0.266 115.355 115.700 -0.132 0.000 2.359 79 S HA -0.358 4.052 4.470 -0.099 0.000 0.223 79 S C 1.971 176.462 174.600 -0.181 0.000 1.039 79 S CA 3.383 61.492 58.200 -0.151 0.000 1.042 79 S CB -0.125 62.966 63.200 -0.182 0.000 0.915 79 S HN -0.554 7.593 8.310 -0.121 0.090 0.439 80 M N 0.973 120.408 119.600 -0.275 0.000 2.080 80 M HA -0.411 3.942 4.480 -0.212 0.000 0.260 80 M C 1.500 177.737 176.300 -0.106 0.000 1.068 80 M CA 1.847 57.016 55.300 -0.219 0.000 1.109 80 M CB -0.805 31.644 32.600 -0.253 0.000 1.342 80 M HN -0.327 7.743 8.290 -0.367 0.000 0.405 81 A N -0.649 122.121 122.820 -0.084 0.000 1.882 81 A HA -0.435 3.877 4.320 -0.014 0.000 0.220 81 A C 2.546 180.115 177.584 -0.025 0.000 1.253 81 A CA 3.334 55.349 52.037 -0.036 0.000 0.664 81 A CB -0.944 18.037 19.000 -0.031 0.000 0.838 81 A HN -0.361 7.725 8.150 -0.106 0.000 0.460 82 R N -1.935 118.545 120.500 -0.033 0.000 2.105 82 R HA -0.300 4.096 4.340 -0.007 -0.061 0.239 82 R C 2.156 178.443 176.300 -0.021 0.000 1.135 82 R CA 2.368 58.456 56.100 -0.020 0.000 0.967 82 R CB -0.243 30.044 30.300 -0.023 0.000 0.861 82 R HN -0.581 7.661 8.270 -0.047 0.000 0.442 83 K N -0.561 119.816 120.400 -0.038 0.000 2.020 83 K HA -0.242 4.063 4.320 -0.025 0.000 0.212 83 K C 2.399 178.990 176.600 -0.015 0.000 1.050 83 K CA 2.827 59.094 56.287 -0.032 0.000 0.929 83 K CB -0.266 32.202 32.500 -0.054 0.000 0.714 83 K HN -0.719 7.403 8.250 -0.057 0.093 0.443 84 I N -8.177 112.386 120.570 -0.011 0.000 2.928 84 I HA 0.030 4.204 4.170 0.006 0.000 0.266 84 I C 0.769 176.893 176.117 0.012 0.000 1.234 84 I CA 0.625 61.928 61.300 0.006 0.000 1.483 84 I CB 0.818 38.828 38.000 0.016 0.000 1.097 84 I HN -0.410 7.788 8.210 -0.021 0.000 0.455 85 G N -0.053 108.751 108.800 0.007 0.000 2.798 85 G HA2 -0.274 3.752 3.960 0.008 0.000 0.167 85 G HA3 -0.274 3.694 3.960 0.013 0.000 0.167 85 G C -1.300 173.610 174.900 0.017 0.000 1.082 85 G CA -0.379 44.727 45.100 0.011 0.000 0.905 85 G HN -0.324 7.796 8.290 0.000 0.170 0.514 86 A N -0.499 122.330 122.820 0.014 0.000 2.956 86 A HA 0.185 4.520 4.320 0.025 0.000 0.294 86 A C -0.754 176.842 177.584 0.020 0.000 0.993 86 A CA -1.854 50.195 52.037 0.021 0.000 1.032 86 A CB 1.041 20.057 19.000 0.026 0.000 1.129 86 A HN -0.477 7.596 8.150 0.007 0.082 0.505 87 R N 0.130 120.643 120.500 0.022 0.000 3.924 87 R HA -0.288 4.070 4.340 0.029 0.000 0.279 87 R C -1.045 175.285 176.300 0.050 0.000 0.562 87 R CA 0.588 56.708 56.100 0.033 0.000 1.007 87 R CB -0.323 29.998 30.300 0.035 0.000 0.920 87 R HN -0.135 8.146 8.270 0.019 0.000 0.332 88 V N 4.609 124.553 119.914 0.050 0.000 2.769 88 V HA 0.103 4.272 4.120 0.083 0.000 0.312 88 V C -1.536 174.624 176.094 0.110 0.000 1.058 88 V CA -1.928 60.413 62.300 0.067 0.000 0.952 88 V CB 2.480 34.318 31.823 0.025 0.000 1.019 88 V HN -0.136 8.072 8.190 0.030 0.000 0.445 89 Y N 8.828 129.123 120.300 -0.010 0.000 2.837 89 Y HA 0.098 4.642 4.550 -0.010 0.000 0.356 89 Y C -2.121 173.773 175.900 -0.010 0.000 1.035 89 Y CA -0.335 57.760 58.100 -0.009 0.000 1.165 89 Y CB -0.265 38.190 38.460 -0.007 0.000 1.147 89 Y HN -0.026 8.365 8.280 0.185 0.000 0.628 90 A N 1.961 124.708 122.820 -0.121 0.000 2.567 90 A HA 0.163 4.443 4.320 -0.067 0.000 0.289 90 A C -2.702 174.800 177.584 -0.135 0.000 1.177 90 A CA -0.817 51.166 52.037 -0.091 0.000 0.694 90 A CB 1.940 20.922 19.000 -0.030 0.000 1.292 90 A HN -0.357 7.699 8.150 -0.155 0.000 0.425 91 L N -0.484 120.686 121.223 -0.089 0.000 2.365 91 L HA 0.437 4.718 4.340 -0.099 0.000 0.273 91 L C -0.896 175.943 176.870 -0.053 0.000 1.000 91 L CA -3.131 51.660 54.840 -0.081 0.000 0.819 91 L CB 3.032 45.048 42.059 -0.071 0.000 1.284 91 L HN -0.168 8.026 8.230 -0.060 0.000 0.418 92 P HA -0.058 4.341 4.420 -0.035 0.000 0.230 92 P C 0.724 178.011 177.300 -0.023 0.000 1.158 92 P CA 1.517 64.598 63.100 -0.033 0.000 0.769 92 P CB 0.359 32.044 31.700 -0.025 0.000 0.807 93 E N -1.994 118.191 120.200 -0.024 0.000 2.072 93 E HA -0.327 4.014 4.350 -0.014 0.000 0.191 93 E C 1.555 178.148 176.600 -0.011 0.000 0.985 93 E CA 3.027 59.417 56.400 -0.016 0.000 0.801 93 E CB -0.532 29.157 29.700 -0.018 0.000 0.750 93 E HN 0.389 8.674 8.360 -0.031 0.056 0.452 94 D N -1.626 118.767 120.400 -0.012 0.000 2.234 94 D HA -0.094 4.546 4.640 0.001 0.000 0.205 94 D C 1.746 178.046 176.300 0.001 0.000 0.962 94 D CA 2.640 56.638 54.000 -0.003 0.000 0.855 94 D CB -0.036 40.763 40.800 -0.001 0.000 0.951 94 D HN -0.671 7.688 8.370 -0.018 0.000 0.500 95 L N 0.592 121.810 121.223 -0.008 0.000 2.083 95 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 95 L C 1.256 178.126 176.870 0.000 0.000 1.083 95 L CA 2.773 57.608 54.840 -0.009 0.000 0.752 95 L CB -0.208 41.834 42.059 -0.029 0.000 0.899 95 L HN -0.832 7.273 8.230 -0.016 0.116 0.433 96 V N -2.452 117.460 119.914 -0.002 0.000 2.594 96 V HA -0.385 3.735 4.120 0.000 0.000 0.253 96 V C 0.961 177.060 176.094 0.008 0.000 1.069 96 V CA 3.749 66.049 62.300 0.001 0.000 1.082 96 V CB -0.606 31.216 31.823 -0.003 0.000 0.680 96 V HN -0.644 7.527 8.190 -0.006 0.016 0.469 97 E N -2.360 117.847 120.200 0.012 0.000 2.411 97 E HA 0.111 4.471 4.350 0.017 0.000 0.204 97 E C -1.355 175.262 176.600 0.029 0.000 1.059 97 E CA -1.174 55.237 56.400 0.018 0.000 1.112 97 E CB -0.730 28.979 29.700 0.014 0.000 1.168 97 E HN -0.724 7.497 8.360 0.009 0.145 0.445 98 V N -2.699 117.237 119.914 0.036 0.000 5.404 98 V HA -0.500 3.658 4.120 0.064 0.000 0.249 98 V C -1.270 174.863 176.094 0.065 0.000 0.682 98 V CA 0.784 63.119 62.300 0.059 0.000 0.608 98 V CB -3.095 28.768 31.823 0.067 0.000 0.311 98 V HN -0.410 7.705 8.190 0.029 0.092 0.680 99 N N 2.541 121.272 118.700 0.051 0.000 2.406 99 N HA 0.330 5.100 4.740 0.049 0.000 0.251 99 N C -1.194 174.353 175.510 0.061 0.000 1.069 99 N CA -2.222 50.857 53.050 0.047 0.000 0.947 99 N CB 1.148 39.652 38.487 0.028 0.000 1.111 99 N HN -0.755 7.649 8.380 0.039 -0.001 0.497 100 P HA -0.019 4.479 4.420 0.129 0.000 0.239 100 P C 0.282 177.600 177.300 0.029 0.000 1.184 100 P CA 0.980 64.127 63.100 0.078 0.000 0.760 100 P CB 0.465 32.205 31.700 0.066 0.000 0.884 101 K N -1.815 118.600 120.400 0.025 0.000 2.116 101 K HA -0.162 4.159 4.320 0.002 0.000 0.203 101 K C 0.919 177.532 176.600 0.021 0.000 1.052 101 K CA 2.544 58.840 56.287 0.014 0.000 0.952 101 K CB -0.659 31.849 32.500 0.014 0.000 0.729 101 K HN 0.021 8.188 8.250 0.031 0.101 0.446 102 M N -2.180 117.435 119.600 0.025 0.000 2.567 102 M HA 0.024 4.522 4.480 0.031 0.000 0.261 102 M C 1.577 177.892 176.300 0.026 0.000 1.180 102 M CA 1.122 56.435 55.300 0.022 0.000 1.143 102 M CB 1.250 33.853 32.600 0.005 0.000 1.319 102 M HN -0.650 7.656 8.290 0.027 0.000 0.490 103 V N 1.389 121.327 119.914 0.040 0.000 2.913 103 V HA -0.430 3.685 4.120 -0.009 0.000 0.260 103 V C 0.962 177.124 176.094 0.113 0.000 1.098 103 V CA 4.065 66.399 62.300 0.056 0.000 1.121 103 V CB -0.692 31.204 31.823 0.121 0.000 0.714 103 V HN -0.253 7.965 8.190 0.046 0.000 0.487 104 M N -2.249 117.399 119.600 0.081 0.000 2.195 104 M HA -0.305 4.210 4.480 0.059 0.000 0.260 104 M C 1.135 177.486 176.300 0.085 0.000 1.066 104 M CA 3.158 58.493 55.300 0.057 0.000 1.089 104 M CB -1.561 31.036 32.600 -0.006 0.000 1.377 104 M HN -0.558 7.718 8.290 0.054 0.046 0.411 105 T N -2.040 112.558 114.554 0.072 0.000 3.037 105 T HA 0.035 4.429 4.350 0.074 0.000 0.251 105 T C 1.534 176.271 174.700 0.062 0.000 1.079 105 T CA 1.226 63.369 62.100 0.071 0.000 1.067 105 T CB 0.701 69.616 68.868 0.077 0.000 0.948 105 T HN -0.644 7.606 8.240 0.059 0.026 0.496 106 V N 2.823 122.756 119.914 0.032 0.000 2.221 106 V HA -0.450 3.638 4.120 -0.053 0.000 0.240 106 V C 1.551 177.641 176.094 -0.007 0.000 1.041 106 V CA 4.703 66.967 62.300 -0.061 0.000 0.991 106 V CB -0.416 31.277 31.823 -0.217 0.000 0.634 106 V HN -0.152 7.870 8.190 0.041 0.193 0.450 107 F N -1.847 118.189 119.950 0.143 0.000 2.084 107 F HA -0.353 4.275 4.527 0.169 0.000 0.296 107 F C 1.849 177.731 175.800 0.137 0.000 1.111 107 F CA 3.717 61.818 58.000 0.168 0.000 1.224 107 F CB -1.467 37.658 39.000 0.209 0.000 0.991 107 F HN -0.676 7.677 8.300 0.088 0.000 0.471 108 A N -0.787 122.234 122.820 0.335 0.000 1.894 108 A HA -0.425 4.005 4.320 0.183 0.000 0.220 108 A C 2.005 179.652 177.584 0.104 0.000 1.237 108 A CA 3.189 55.337 52.037 0.186 0.000 0.660 108 A CB -1.165 17.915 19.000 0.133 0.000 0.835 108 A HN 0.205 8.583 8.150 0.379 0.000 0.461 109 C N -2.846 116.510 119.300 0.094 0.000 2.398 109 C HA -0.443 4.037 4.460 0.034 0.000 0.276 109 C C 2.596 177.615 174.990 0.048 0.000 1.222 109 C CA 4.340 63.392 59.018 0.056 0.000 1.746 109 C CB -0.423 27.349 27.740 0.054 0.000 2.039 109 C HN -0.619 7.676 8.230 0.107 0.000 0.470 110 L N -0.372 120.915 121.223 0.106 0.000 2.083 110 L HA -0.345 4.063 4.340 0.114 0.000 0.209 110 L C 1.944 178.765 176.870 -0.082 0.000 1.083 110 L CA 2.773 57.693 54.840 0.134 0.000 0.752 110 L CB -0.104 42.163 42.059 0.345 0.000 0.899 110 L HN -0.808 7.432 8.230 0.148 0.079 0.433 111 M N -3.277 116.252 119.600 -0.117 0.000 2.557 111 M HA -0.181 3.766 4.480 -0.889 0.000 0.259 111 M C 1.825 177.933 176.300 -0.320 0.000 1.086 111 M CA -0.556 54.511 55.300 -0.388 0.000 1.096 111 M CB -1.781 30.719 32.600 -0.166 0.000 1.424 111 M HN 0.558 8.765 8.290 0.050 0.113 0.488 112 G N -0.966 107.734 108.800 -0.167 0.000 2.532 112 G HA2 -0.373 3.530 3.960 -0.095 0.000 0.222 112 G HA3 -0.373 3.602 3.960 -0.073 -0.059 0.222 112 G C 0.160 174.968 174.900 -0.153 0.000 1.102 112 G CA 1.879 46.908 45.100 -0.118 0.000 0.742 112 G HN -0.218 7.806 8.290 -0.103 0.204 0.577 113 K N -0.517 119.740 120.400 -0.238 0.000 2.137 113 K HA -0.021 4.227 4.320 -0.121 0.000 0.202 113 K C 1.744 178.186 176.600 -0.263 0.000 1.052 113 K CA 0.541 56.702 56.287 -0.209 0.000 0.961 113 K CB 0.273 32.669 32.500 -0.172 0.000 0.741 113 K HN -0.909 7.090 8.250 -0.316 0.061 0.452 114 G N 0.753 109.280 108.800 -0.455 0.000 2.639 114 G HA2 -0.280 3.462 3.960 -0.362 0.000 0.216 114 G HA3 -0.280 3.388 3.960 -0.487 0.000 0.216 114 G C 0.002 174.786 174.900 -0.195 0.000 1.267 114 G CA 0.750 45.615 45.100 -0.391 0.000 0.801 114 G HN -0.079 7.727 8.290 -0.621 0.111 0.592 115 M N 0.381 119.884 119.600 -0.162 0.000 2.240 115 M HA -0.288 4.146 4.480 -0.076 0.000 0.346 115 M C -1.581 174.675 176.300 -0.074 0.000 1.236 115 M CA 1.030 56.274 55.300 -0.093 0.000 0.986 115 M CB -0.230 32.327 32.600 -0.073 0.000 1.786 115 M HN -0.486 7.689 8.290 -0.193 0.000 0.457 116 K N 2.126 122.496 120.400 -0.050 0.000 2.680 116 K HA 0.203 4.501 4.320 -0.036 0.000 0.295 116 K C -1.501 175.085 176.600 -0.025 0.000 1.052 116 K CA -0.708 55.557 56.287 -0.037 0.000 0.863 116 K CB 1.628 34.107 32.500 -0.035 0.000 1.549 116 K HN 0.062 8.286 8.250 -0.044 0.000 0.391 117 R N -1.295 119.194 120.500 -0.018 0.000 2.668 117 R HA 0.232 4.565 4.340 -0.012 0.000 0.272 117 R C -1.709 174.586 176.300 -0.009 0.000 1.019 117 R CA -0.873 55.219 56.100 -0.013 0.000 0.894 117 R CB 1.413 31.705 30.300 -0.012 0.000 1.228 117 R HN 0.101 8.360 8.270 -0.018 0.000 0.460 118 V N 1.648 121.558 119.914 -0.007 0.000 3.159 118 V HA 0.273 4.390 4.120 -0.004 0.000 0.308 118 V C -0.165 175.927 176.094 -0.003 0.000 1.190 118 V CA -1.001 61.297 62.300 -0.004 0.000 1.037 118 V CB 1.576 33.397 31.823 -0.003 0.000 1.060 118 V HN 0.030 8.216 8.190 -0.007 0.000 0.437 119 S N 1.494 117.192 115.700 -0.002 0.000 2.348 119 S HA 0.014 4.482 4.470 -0.002 0.000 0.219 119 S C 0.294 174.893 174.600 -0.001 0.000 1.033 119 S CA 0.854 59.053 58.200 -0.002 0.000 0.974 119 S CB 0.546 63.745 63.200 -0.002 0.000 0.868 119 S HN 0.109 8.418 8.310 -0.002 0.000 0.459 120 G N 2.290 111.090 108.800 -0.001 0.000 2.425 120 G HA2 0.140 4.100 3.960 -0.000 0.000 0.302 120 G HA3 0.140 4.101 3.960 0.001 0.000 0.302 120 G C -2.347 172.553 174.900 0.000 0.000 1.159 120 G CA -1.367 43.733 45.100 0.000 0.000 0.865 120 G HN -0.105 8.184 8.290 -0.000 0.000 0.515 121 P HA -0.034 4.387 4.420 0.001 0.000 0.259 121 P C -1.354 175.947 177.300 0.002 0.000 1.635 121 P CA 0.017 63.118 63.100 0.001 0.000 1.199 121 P CB -1.080 30.620 31.700 0.001 0.000 1.850 122 S N 3.143 118.845 115.700 0.002 0.000 2.454 122 S HA 0.197 4.670 4.470 0.004 0.000 0.306 122 S C -0.477 174.126 174.600 0.005 0.000 1.100 122 S CA -0.537 57.665 58.200 0.004 0.000 1.087 122 S CB 1.379 64.581 63.200 0.004 0.000 1.019 122 S HN -0.189 8.101 8.310 0.001 0.021 0.480 123 S N 6.006 121.710 115.700 0.006 0.000 2.466 123 S HA 0.218 4.692 4.470 0.007 0.000 0.313 123 S C -0.055 174.552 174.600 0.012 0.000 1.078 123 S CA 0.007 58.212 58.200 0.008 0.000 1.115 123 S CB -0.285 62.919 63.200 0.008 0.000 1.006 123 S HN 0.349 8.662 8.310 0.006 0.000 0.487 124 G N 0.000 108.808 108.800 0.013 0.000 5.446 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 124 G CA 0.000 45.111 45.100 0.019 0.000 0.502 124 G HN 0.000 8.296 8.290 0.010 0.000 0.925