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 1ssn_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSSFDKGKYK KGDDASYFEP TGPYLMVNVT GVDSKGNELL SPHYVEFPIK DATA SEQUENCE PGTTLTKEKI EYYVEWALDA TAYKEFRVVE LDPSAKIEVT YYDKNKKKEE DATA SEQUENCE TKSFPITEKG FVVPDLSEHI KNPGFNLITK VVIEKK 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 S HA 0.000 4.455 4.470 -0.025 0.000 0.327 1 S C 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 1 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 2 S N -1.007 114.654 115.700 -0.065 0.000 3.798 2 S HA 0.040 4.537 4.470 0.045 0.000 0.227 2 S C -0.623 173.893 174.600 -0.139 0.000 1.126 2 S CA 1.201 59.386 58.200 -0.026 0.000 1.030 2 S CB 0.684 63.895 63.200 0.018 0.000 1.189 2 S HN 0.376 8.607 8.310 -0.132 0.000 0.464 3 S N 3.942 119.451 115.700 -0.319 0.000 4.120 3 S HA 0.098 4.260 4.470 -0.513 0.000 0.196 3 S C -0.611 173.229 174.600 -1.266 0.000 1.447 3 S CA -1.132 56.644 58.200 -0.707 0.000 0.939 3 S CB -1.524 61.252 63.200 -0.706 0.000 1.496 3 S HN -0.132 8.013 8.310 -0.275 0.000 0.460 4 F N 0.916 120.666 119.950 -0.334 0.000 1.910 4 F HA -0.384 3.922 4.527 -0.368 0.000 0.252 4 F C -2.487 173.172 175.800 -0.235 0.000 0.130 4 F CA 0.305 58.029 58.000 -0.460 0.000 0.735 4 F CB -1.410 36.946 39.000 -1.074 0.000 3.269 4 F HN -0.447 7.587 8.300 -0.346 0.059 0.427 5 D N -3.602 116.910 120.400 0.186 0.000 2.822 5 D HA 0.012 4.747 4.640 0.159 0.000 0.327 5 D C -1.507 174.855 176.300 0.103 0.000 1.577 5 D CA -0.261 53.821 54.000 0.137 0.000 0.785 5 D CB 0.454 41.278 40.800 0.040 0.000 1.199 5 D HN 0.139 8.616 8.370 0.177 0.000 0.443 6 K N -0.909 119.548 120.400 0.095 0.000 2.625 6 K HA 0.064 4.316 4.320 -0.113 0.000 0.202 6 K C -0.079 176.400 176.600 -0.202 0.000 1.412 6 K CA 0.557 56.800 56.287 -0.072 0.000 0.989 6 K CB 0.942 33.445 32.500 0.004 0.000 1.682 6 K HN -0.359 8.021 8.250 0.216 0.000 0.496 7 G N -0.722 107.665 108.800 -0.688 0.000 2.905 7 G HA2 -0.322 2.177 3.960 -2.434 0.000 0.245 7 G HA3 -0.322 3.284 3.960 -0.590 0.000 0.245 7 G C -0.677 173.982 174.900 -0.402 0.000 1.004 7 G CA 0.063 44.531 45.100 -1.054 0.000 1.089 7 G HN -0.213 7.530 8.290 -0.911 0.000 0.456 8 K N -1.502 118.715 120.400 -0.306 0.000 3.096 8 K HA -0.583 3.816 4.320 0.041 -0.055 0.266 8 K C -1.166 175.454 176.600 0.034 0.000 1.043 8 K CA 0.709 56.970 56.287 -0.044 0.000 0.758 8 K CB -1.229 31.261 32.500 -0.016 0.000 1.260 8 K HN 0.129 8.100 8.250 -0.465 0.000 0.481 9 Y N -0.717 119.526 120.300 -0.095 0.000 2.301 9 Y HA -0.270 4.231 4.550 -0.080 0.000 0.295 9 Y C -0.127 175.718 175.900 -0.090 0.000 1.119 9 Y CA 1.316 59.367 58.100 -0.081 0.000 1.162 9 Y CB 1.141 39.562 38.460 -0.065 0.000 1.046 9 Y HN -0.378 7.984 8.280 0.136 0.000 0.538 10 K N -2.992 117.287 120.400 -0.202 0.000 3.156 10 K HA -0.518 3.731 4.320 -0.259 -0.085 0.266 10 K C -0.825 175.469 176.600 -0.509 0.000 0.966 10 K CA 1.027 57.121 56.287 -0.322 0.000 0.719 10 K CB -3.166 29.156 32.500 -0.296 0.000 1.333 10 K HN -0.289 7.860 8.250 -0.022 0.088 0.468 11 K N -5.288 114.712 120.400 -0.668 0.000 3.596 11 K HA -0.564 3.501 4.320 -0.425 0.000 0.295 11 K C -0.648 175.338 176.600 -1.023 0.000 1.230 11 K CA 1.903 57.794 56.287 -0.659 0.000 1.029 11 K CB -0.675 31.664 32.500 -0.268 0.000 1.303 11 K HN -0.179 7.792 8.250 -0.466 0.000 0.442 12 G N -3.253 104.825 108.800 -1.204 0.000 2.541 12 G HA2 -0.344 3.253 3.960 -0.605 0.000 0.201 12 G HA3 -0.344 3.393 3.960 -0.373 0.000 0.201 12 G C -0.907 173.785 174.900 -0.347 0.000 1.026 12 G CA -0.294 44.427 45.100 -0.632 0.000 0.687 12 G HN -0.130 7.370 8.290 -1.128 0.113 0.492 13 D N 4.339 124.550 120.400 -0.315 0.000 2.455 13 D HA 0.033 4.573 4.640 -0.166 0.000 0.234 13 D C -0.882 175.237 176.300 -0.302 0.000 1.224 13 D CA 0.200 54.064 54.000 -0.228 0.000 0.999 13 D CB -0.692 40.011 40.800 -0.161 0.000 1.072 13 D HN -0.386 7.710 8.370 -0.352 0.063 0.514 14 D N 4.509 124.754 120.400 -0.258 0.000 2.639 14 D HA 0.093 4.512 4.640 -0.368 0.000 0.233 14 D C -0.801 175.354 176.300 -0.241 0.000 1.161 14 D CA -1.634 52.201 54.000 -0.275 0.000 1.003 14 D CB -0.476 40.209 40.800 -0.191 0.000 1.034 14 D HN -0.264 7.986 8.370 -0.200 0.000 0.514 15 A N 5.231 127.863 122.820 -0.313 0.000 2.990 15 A HA 0.133 4.390 4.320 -0.105 0.000 0.282 15 A C -0.333 177.115 177.584 -0.227 0.000 1.688 15 A CA -0.528 51.400 52.037 -0.181 0.000 1.391 15 A CB -0.649 18.335 19.000 -0.027 0.000 1.112 15 A HN -0.370 7.452 8.150 -0.480 0.040 0.588 16 S N 4.691 120.267 115.700 -0.206 0.000 2.335 16 S HA -0.217 4.126 4.470 -0.213 0.000 0.217 16 S C -0.301 174.051 174.600 -0.413 0.000 1.032 16 S CA 2.075 60.145 58.200 -0.216 0.000 0.985 16 S CB 0.720 63.861 63.200 -0.099 0.000 0.896 16 S HN -0.276 7.916 8.310 -0.150 0.027 0.445 17 Y N -0.748 119.312 120.300 -0.400 0.000 2.942 17 Y HA -0.077 3.928 4.550 -0.909 0.000 0.254 17 Y C -1.752 174.117 175.900 -0.053 0.000 2.044 17 Y CA -0.845 57.020 58.100 -0.391 0.000 1.022 17 Y CB 1.164 39.543 38.460 -0.134 0.000 2.648 17 Y HN -0.528 7.734 8.280 -0.031 0.000 0.369 18 F N 1.246 121.121 119.950 -0.125 0.000 2.267 18 F HA -0.332 3.986 4.527 -0.349 0.000 0.352 18 F C -1.668 174.100 175.800 -0.054 0.000 1.111 18 F CA 0.793 58.678 58.000 -0.190 0.000 1.207 18 F CB -0.190 38.730 39.000 -0.134 0.000 1.743 18 F HN -0.182 7.880 8.300 -0.395 0.000 0.776 19 E N -1.140 118.862 120.200 -0.330 0.000 8.964 19 E HA -0.187 4.055 4.350 -0.181 0.000 0.468 19 E C -2.094 174.515 176.600 0.016 0.000 1.286 19 E CA 0.573 56.839 56.400 -0.223 0.000 2.235 19 E CB -0.302 29.159 29.700 -0.399 0.000 1.018 19 E HN -0.078 8.071 8.360 -0.351 0.000 0.273 20 P HA 0.008 4.752 4.420 0.184 -0.213 0.267 20 P C -0.637 176.718 177.300 0.092 0.000 1.328 20 P CA 0.163 63.330 63.100 0.112 0.000 0.990 20 P CB -0.077 31.678 31.700 0.092 0.000 1.168 21 T N 2.178 116.806 114.554 0.123 0.000 3.065 21 T HA -0.038 4.365 4.350 0.088 0.000 0.234 21 T C -0.072 174.700 174.700 0.119 0.000 1.017 21 T CA 0.893 63.059 62.100 0.110 0.000 1.292 21 T CB 1.214 70.149 68.868 0.112 0.000 1.005 21 T HN -0.011 8.567 8.240 0.161 -0.242 0.423 22 G N 0.145 109.042 108.800 0.160 0.000 2.655 22 G HA2 0.231 4.274 3.960 0.138 0.000 0.296 22 G HA3 0.231 4.274 3.960 0.138 0.000 0.296 22 G C -3.190 171.858 174.900 0.246 0.000 1.485 22 G CA -0.748 44.451 45.100 0.164 0.000 0.869 22 G HN -0.865 7.543 8.290 0.197 0.000 0.540 23 P HA 0.248 4.867 4.420 0.141 -0.114 0.276 23 P C -1.821 175.678 177.300 0.333 0.000 1.261 23 P CA -0.634 62.588 63.100 0.202 0.000 0.800 23 P CB 1.604 33.392 31.700 0.145 0.000 1.066 24 Y N -7.627 112.780 120.300 0.179 0.000 2.677 24 Y HA 0.284 4.907 4.550 0.121 0.000 0.334 24 Y C -3.040 172.984 175.900 0.207 0.000 1.196 24 Y CA -1.064 57.124 58.100 0.147 0.000 1.059 24 Y CB 1.548 40.061 38.460 0.087 0.000 1.315 24 Y HN -0.311 7.935 8.280 -0.056 0.000 0.455 25 L N 1.116 122.571 121.223 0.386 0.000 2.485 25 L HA 0.512 5.238 4.340 0.341 -0.181 0.260 25 L C -2.210 174.829 176.870 0.281 0.000 0.998 25 L CA -0.837 54.195 54.840 0.321 0.000 0.883 25 L CB 2.799 45.003 42.059 0.242 0.000 1.196 25 L HN 0.120 8.744 8.230 0.367 -0.174 0.443 26 M N 7.403 127.166 119.600 0.271 0.000 2.069 26 M HA 0.308 4.782 4.480 -0.011 0.000 0.349 26 M C -2.548 173.776 176.300 0.039 0.000 1.194 26 M CA -0.677 54.692 55.300 0.115 0.000 1.081 26 M CB 1.554 34.262 32.600 0.180 0.000 1.500 26 M HN 0.490 8.992 8.290 0.353 0.000 0.438 27 V N 8.216 128.064 119.914 -0.109 0.000 2.275 27 V HA 0.291 4.523 4.120 -0.087 -0.164 0.272 27 V C -1.184 174.743 176.094 -0.279 0.000 1.028 27 V CA -1.626 60.575 62.300 -0.166 0.000 0.810 27 V CB -1.395 30.299 31.823 -0.216 0.000 1.043 27 V HN -0.209 7.848 8.190 -0.223 0.000 0.453 28 N N 4.833 123.404 118.700 -0.216 0.000 3.522 28 N HA 0.218 4.753 4.740 -0.341 0.000 0.328 28 N C -2.245 173.199 175.510 -0.109 0.000 1.623 28 N CA -0.823 52.063 53.050 -0.273 0.000 0.812 28 N CB 3.988 42.228 38.487 -0.412 0.000 2.008 28 N HN 0.035 8.346 8.380 -0.115 0.000 0.601 29 V N -5.224 114.665 119.914 -0.041 0.000 3.007 29 V HA 0.372 4.564 4.120 0.006 -0.069 0.311 29 V C -1.163 174.956 176.094 0.042 0.000 1.120 29 V CA -2.265 60.048 62.300 0.022 0.000 0.980 29 V CB 3.208 35.072 31.823 0.069 0.000 1.033 29 V HN 0.044 8.219 8.190 -0.025 0.000 0.429 30 T N 6.722 121.295 114.554 0.032 0.000 3.781 30 T HA 0.071 4.437 4.350 0.026 0.000 0.286 30 T C 0.051 174.788 174.700 0.062 0.000 1.277 30 T CA 0.685 62.805 62.100 0.034 0.000 1.136 30 T CB -1.043 67.836 68.868 0.018 0.000 1.202 30 T HN -0.046 8.211 8.240 0.027 0.000 0.884 31 G N 5.089 113.945 108.800 0.094 0.000 2.439 31 G HA2 0.229 4.262 3.960 0.122 0.000 0.298 31 G HA3 0.229 4.278 3.960 0.148 0.000 0.298 31 G C -1.897 173.052 174.900 0.082 0.000 1.044 31 G CA -0.200 44.968 45.100 0.115 0.000 1.168 31 G HN -0.421 7.907 8.290 0.108 0.026 0.433 32 V N 1.631 121.583 119.914 0.063 0.000 3.093 32 V HA 0.671 4.946 4.120 0.039 -0.131 0.320 32 V C 0.108 176.224 176.094 0.035 0.000 1.093 32 V CA -4.000 58.326 62.300 0.042 0.000 1.016 32 V CB 3.093 34.935 31.823 0.032 0.000 1.096 32 V HN -0.591 7.638 8.190 0.065 0.000 0.452 33 D N 0.042 120.455 120.400 0.023 0.000 2.097 33 D HA -0.247 4.401 4.640 0.013 0.000 0.195 33 D C -0.061 176.245 176.300 0.010 0.000 0.989 33 D CA 2.971 56.979 54.000 0.014 0.000 0.827 33 D CB 0.286 41.091 40.800 0.008 0.000 0.966 33 D HN -0.080 8.302 8.370 0.021 0.000 0.456 34 S N -5.207 110.500 115.700 0.012 0.000 5.361 34 S HA -0.041 4.435 4.470 0.009 0.000 0.140 34 S C 0.309 174.916 174.600 0.010 0.000 1.100 34 S CA 1.482 59.688 58.200 0.009 0.000 1.373 34 S CB -0.441 62.762 63.200 0.004 0.000 1.803 34 S HN -0.447 7.872 8.310 0.014 0.000 0.495 35 K N 3.802 124.208 120.400 0.010 0.000 1.992 35 K HA -0.054 4.271 4.320 0.009 0.000 0.210 35 K C 0.784 177.392 176.600 0.013 0.000 1.036 35 K CA 1.982 58.275 56.287 0.010 0.000 0.946 35 K CB 0.575 33.080 32.500 0.008 0.000 0.742 35 K HN -0.162 8.187 8.250 0.009 -0.094 0.442 36 G N -3.490 105.318 108.800 0.014 0.000 5.181 36 G HA2 0.097 4.068 3.960 0.019 0.000 0.208 36 G HA3 0.097 4.066 3.960 0.015 0.000 0.208 36 G C -1.509 173.402 174.900 0.017 0.000 0.786 36 G CA 0.066 45.176 45.100 0.016 0.000 0.803 36 G HN -0.344 8.057 8.290 0.012 -0.104 0.404 37 N N 2.300 121.009 118.700 0.016 0.000 2.602 37 N HA -0.043 4.706 4.740 0.014 0.000 0.238 37 N C -1.083 174.438 175.510 0.018 0.000 1.084 37 N CA -0.197 52.862 53.050 0.014 0.000 0.952 37 N CB 0.281 38.774 38.487 0.010 0.000 1.244 37 N HN -0.075 8.615 8.380 0.015 -0.302 0.512 38 E N 4.538 124.751 120.200 0.022 0.000 2.292 38 E HA -0.182 4.300 4.350 0.035 -0.111 0.265 38 E C 0.117 176.731 176.600 0.024 0.000 1.093 38 E CA 0.519 56.937 56.400 0.030 0.000 0.922 38 E CB -0.408 29.314 29.700 0.035 0.000 1.001 38 E HN 0.133 8.507 8.360 0.022 0.000 0.444 39 L N 4.752 125.990 121.223 0.025 0.000 2.072 39 L HA -0.130 4.205 4.340 -0.009 0.000 0.205 39 L C -0.355 176.506 176.870 -0.016 0.000 1.079 39 L CA 1.787 56.630 54.840 0.005 0.000 0.752 39 L CB 0.568 42.639 42.059 0.019 0.000 0.906 39 L HN 0.231 8.483 8.230 0.036 0.000 0.436 40 L N -10.152 111.090 121.223 0.031 0.000 2.455 40 L HA 0.517 4.859 4.340 0.004 0.000 0.264 40 L C -1.782 175.196 176.870 0.180 0.000 0.968 40 L CA -0.837 54.040 54.840 0.063 0.000 0.827 40 L CB 3.338 45.406 42.059 0.015 0.000 1.317 40 L HN -0.673 7.593 8.230 0.059 0.000 0.407 41 S N 3.064 118.946 115.700 0.304 0.000 2.562 41 S HA 0.411 5.120 4.470 0.079 -0.192 0.275 41 S C -1.254 173.469 174.600 0.205 0.000 1.281 41 S CA -1.803 56.507 58.200 0.183 0.000 1.045 41 S CB -0.031 63.255 63.200 0.143 0.000 0.962 41 S HN 0.475 9.073 8.310 0.480 0.000 0.503 42 P HA 0.113 4.614 4.420 0.135 0.000 0.293 42 P C -1.042 176.146 177.300 -0.186 0.000 1.298 42 P CA -0.112 62.906 63.100 -0.136 0.000 0.757 42 P CB 0.929 32.424 31.700 -0.342 0.000 1.262 43 H N -10.531 108.507 119.070 -0.053 0.000 3.164 43 H HA -0.367 4.133 4.556 -0.141 -0.028 0.223 43 H C -0.111 175.161 175.328 -0.093 0.000 1.177 43 H CA 0.691 56.684 56.048 -0.093 0.000 1.120 43 H CB -2.448 27.283 29.762 -0.052 0.000 1.192 43 H HN -0.271 8.071 8.280 -0.117 -0.132 0.313 44 Y N -6.101 114.145 120.300 -0.091 0.000 2.389 44 Y HA 0.006 4.586 4.550 -0.106 -0.094 0.292 44 Y C -1.605 174.235 175.900 -0.101 0.000 1.117 44 Y CA -0.771 57.254 58.100 -0.126 0.000 1.195 44 Y CB 0.357 38.681 38.460 -0.226 0.000 1.076 44 Y HN -0.182 7.999 8.280 -0.325 -0.097 0.548 45 V N 0.711 120.378 119.914 -0.410 0.000 2.481 45 V HA 0.027 3.950 4.120 -0.327 0.000 0.286 45 V C -1.354 174.416 176.094 -0.541 0.000 1.042 45 V CA -0.480 61.547 62.300 -0.456 0.000 0.928 45 V CB 1.594 33.110 31.823 -0.511 0.000 0.986 45 V HN -0.815 7.096 8.190 -0.818 -0.212 0.462 46 E N 5.141 124.935 120.200 -0.675 0.000 2.354 46 E HA 0.181 4.369 4.350 -0.468 -0.119 0.283 46 E C -2.168 174.079 176.600 -0.589 0.000 0.938 46 E CA -1.268 54.813 56.400 -0.530 0.000 0.777 46 E CB 3.660 33.194 29.700 -0.277 0.000 1.222 46 E HN 0.010 7.947 8.360 -0.704 0.000 0.423 47 F N 2.611 122.586 119.950 0.042 0.000 2.532 47 F HA 0.437 4.989 4.527 0.041 0.000 0.321 47 F C -2.590 173.262 175.800 0.088 0.000 1.089 47 F CA -3.093 54.943 58.000 0.059 0.000 0.926 47 F CB 1.446 40.492 39.000 0.076 0.000 1.168 47 F HN 0.477 8.756 8.300 -0.035 0.000 0.459 48 P HA -0.012 4.524 4.420 0.194 0.000 0.271 48 P C -1.038 176.362 177.300 0.167 0.000 1.216 48 P CA -0.309 62.904 63.100 0.187 0.000 0.771 48 P CB 0.576 32.357 31.700 0.136 0.000 0.864 49 I N 2.356 123.010 120.570 0.139 0.000 2.710 49 I HA -0.150 4.064 4.170 0.072 0.000 0.286 49 I C -1.003 175.134 176.117 0.033 0.000 1.181 49 I CA 0.818 62.161 61.300 0.071 0.000 1.430 49 I CB 0.681 38.708 38.000 0.046 0.000 1.367 49 I HN 0.132 8.438 8.210 0.160 0.000 0.577 50 K N 9.364 129.760 120.400 -0.007 0.000 2.705 50 K HA 0.380 4.693 4.320 -0.013 0.000 0.238 50 K C -2.231 174.331 176.600 -0.064 0.000 0.996 50 K CA -2.695 53.579 56.287 -0.023 0.000 1.007 50 K CB 0.947 33.441 32.500 -0.010 0.000 1.206 50 K HN 0.165 8.401 8.250 -0.024 0.000 0.488 51 P HA 0.109 4.443 4.420 -0.142 0.000 0.276 51 P C -0.289 176.968 177.300 -0.072 0.000 1.230 51 P CA 0.179 63.220 63.100 -0.099 0.000 0.776 51 P CB 0.691 32.340 31.700 -0.086 0.000 0.888 52 G N 2.598 111.350 108.800 -0.081 0.000 3.859 52 G HA2 -0.128 3.802 3.960 -0.050 0.000 0.198 52 G HA3 -0.128 3.795 3.960 -0.061 0.000 0.198 52 G C -0.387 174.462 174.900 -0.085 0.000 0.972 52 G CA 0.424 45.484 45.100 -0.067 0.000 0.882 52 G HN 0.263 8.492 8.290 -0.102 0.000 0.364 53 T N 3.842 118.322 114.554 -0.124 0.000 2.932 53 T HA -0.107 4.156 4.350 -0.145 0.000 0.312 53 T C -0.506 174.096 174.700 -0.162 0.000 1.071 53 T CA 0.229 62.227 62.100 -0.169 0.000 1.128 53 T CB 1.025 69.732 68.868 -0.268 0.000 0.984 53 T HN -0.166 7.996 8.240 -0.130 0.000 0.549 54 T N 10.006 124.458 114.554 -0.169 0.000 2.848 54 T HA -0.074 4.199 4.350 -0.128 0.000 0.283 54 T C -1.054 173.506 174.700 -0.233 0.000 0.919 54 T CA 0.570 62.571 62.100 -0.165 0.000 1.071 54 T CB -0.031 68.756 68.868 -0.136 0.000 0.912 54 T HN 0.230 8.368 8.240 -0.169 0.000 0.570 55 L N 10.208 131.292 121.223 -0.231 0.000 2.451 55 L HA 0.034 4.248 4.340 -0.210 0.000 0.272 55 L C -1.404 175.203 176.870 -0.438 0.000 1.258 55 L CA -0.238 54.456 54.840 -0.243 0.000 1.132 55 L CB -2.555 39.479 42.059 -0.042 0.000 1.361 55 L HN 0.153 8.285 8.230 -0.163 0.000 0.438 56 T N -1.173 113.184 114.554 -0.329 0.000 2.792 56 T HA 0.385 4.598 4.350 -0.351 -0.074 0.303 56 T C -0.065 174.507 174.700 -0.212 0.000 1.310 56 T CA -1.704 60.213 62.100 -0.306 0.000 1.007 56 T CB 3.410 72.109 68.868 -0.282 0.000 1.335 56 T HN -0.313 7.734 8.240 -0.283 0.023 0.504 57 K N 1.704 122.010 120.400 -0.156 0.000 2.074 57 K HA -0.414 3.839 4.320 -0.112 0.000 0.209 57 K C 1.630 178.139 176.600 -0.152 0.000 1.048 57 K CA 3.753 59.968 56.287 -0.120 0.000 0.926 57 K CB 0.111 32.568 32.500 -0.071 0.000 0.713 57 K HN 0.358 8.520 8.250 -0.146 0.000 0.444 58 E N -3.464 116.649 120.200 -0.144 0.000 2.049 58 E HA -0.351 3.956 4.350 -0.071 0.000 0.198 58 E C 1.315 177.674 176.600 -0.403 0.000 1.007 58 E CA 2.944 59.260 56.400 -0.141 0.000 0.809 58 E CB -0.428 29.240 29.700 -0.054 0.000 0.749 58 E HN -0.438 7.848 8.360 -0.124 0.000 0.450 59 K N -2.681 117.438 120.400 -0.468 0.000 2.811 59 K HA 0.136 3.615 4.320 -1.401 0.000 0.217 59 K C -0.483 175.813 176.600 -0.506 0.000 1.115 59 K CA -0.701 55.144 56.287 -0.736 0.000 1.179 59 K CB -0.313 31.873 32.500 -0.523 0.000 0.994 59 K HN -0.641 7.417 8.250 -0.320 0.000 0.464 60 I N -0.276 120.079 120.570 -0.359 0.000 4.197 60 I HA 0.062 4.218 4.170 -0.023 0.000 0.307 60 I C 0.422 176.441 176.117 -0.163 0.000 1.236 60 I CA -0.178 61.029 61.300 -0.154 0.000 1.321 60 I CB 2.257 40.196 38.000 -0.102 0.000 1.309 60 I HN -0.315 7.487 8.210 -0.386 0.176 0.450 61 E N 3.193 123.261 120.200 -0.221 0.000 2.013 61 E HA -0.446 3.852 4.350 -0.088 0.000 0.202 61 E C 2.205 178.691 176.600 -0.190 0.000 1.018 61 E CA 3.863 60.172 56.400 -0.150 0.000 0.834 61 E CB 0.078 29.720 29.700 -0.096 0.000 0.770 61 E HN -0.004 8.204 8.360 -0.253 0.000 0.459 62 Y N -5.544 114.551 120.300 -0.342 0.000 2.519 62 Y HA -0.033 3.992 4.550 -0.874 0.000 0.287 62 Y C 1.433 176.798 175.900 -0.891 0.000 1.128 62 Y CA -0.204 57.400 58.100 -0.825 0.000 1.282 62 Y CB -0.762 37.131 38.460 -0.945 0.000 1.027 62 Y HN -0.732 7.289 8.280 -0.432 0.000 0.551 63 Y N 1.875 121.840 120.300 -0.557 0.000 2.163 63 Y HA -0.355 4.107 4.550 -0.147 0.000 0.288 63 Y C 1.134 176.971 175.900 -0.105 0.000 1.136 63 Y CA 1.972 59.904 58.100 -0.280 0.000 1.147 63 Y CB 0.079 38.371 38.460 -0.281 0.000 0.987 63 Y HN -0.335 7.635 8.280 -0.455 0.037 0.509 64 V N -4.211 115.605 119.914 -0.163 0.000 2.515 64 V HA -0.452 3.509 4.120 -0.264 0.000 0.250 64 V C 1.402 177.440 176.094 -0.094 0.000 1.058 64 V CA 3.471 65.670 62.300 -0.169 0.000 1.064 64 V CB -1.120 30.646 31.823 -0.094 0.000 0.675 64 V HN -0.744 7.396 8.190 -0.083 0.000 0.461 65 E N 1.180 121.324 120.200 -0.094 0.000 2.077 65 E HA -0.307 4.064 4.350 0.035 0.000 0.193 65 E C 1.873 178.603 176.600 0.217 0.000 0.989 65 E CA 3.383 59.788 56.400 0.008 0.000 0.800 65 E CB -0.219 29.432 29.700 -0.081 0.000 0.746 65 E HN -0.631 7.519 8.360 -0.176 0.104 0.452 66 W N -1.899 119.425 121.300 0.039 0.000 2.402 66 W HA -0.206 4.427 4.660 -0.045 0.000 0.286 66 W C 2.105 178.606 176.519 -0.030 0.000 1.221 66 W CA 0.855 58.202 57.345 0.003 0.000 1.257 66 W CB 0.047 29.555 29.460 0.080 0.000 1.120 66 W HN -0.098 8.093 8.180 0.020 0.000 0.551 67 A N -0.589 122.327 122.820 0.160 0.000 1.855 67 A HA -0.311 4.103 4.320 0.158 0.000 0.215 67 A C 1.553 179.158 177.584 0.034 0.000 1.191 67 A CA 3.027 55.100 52.037 0.060 0.000 0.613 67 A CB -0.627 18.311 19.000 -0.103 0.000 0.829 67 A HN -0.552 7.556 8.150 0.085 0.092 0.442 68 L N -5.569 115.650 121.223 -0.007 0.000 2.141 68 L HA -0.233 4.273 4.340 0.277 0.000 0.209 68 L C 1.539 178.422 176.870 0.022 0.000 1.094 68 L CA 2.828 57.707 54.840 0.064 0.000 0.763 68 L CB -0.838 41.208 42.059 -0.022 0.000 0.908 68 L HN -0.503 7.699 8.230 -0.047 0.000 0.437 69 D N 0.479 120.861 120.400 -0.030 0.000 2.178 69 D HA -0.190 4.477 4.640 0.046 0.000 0.202 69 D C 1.996 178.321 176.300 0.041 0.000 0.974 69 D CA 3.028 57.028 54.000 0.000 0.000 0.841 69 D CB -0.541 40.217 40.800 -0.071 0.000 0.953 69 D HN -0.225 8.141 8.370 -0.008 0.000 0.478 70 A N -3.157 119.702 122.820 0.065 0.000 2.543 70 A HA 0.011 4.362 4.320 0.052 0.000 0.258 70 A C -0.773 176.888 177.584 0.129 0.000 1.391 70 A CA 0.664 52.751 52.037 0.083 0.000 1.066 70 A CB -1.691 17.372 19.000 0.105 0.000 0.972 70 A HN -0.435 7.649 8.150 0.086 0.117 0.560 71 T N -1.801 112.840 114.554 0.146 0.000 3.689 71 T HA -0.000 4.437 4.350 0.145 0.000 0.293 71 T C -0.317 174.454 174.700 0.118 0.000 0.955 71 T CA 0.828 63.027 62.100 0.165 0.000 1.130 71 T CB 1.781 70.823 68.868 0.292 0.000 1.138 71 T HN -0.684 7.510 8.240 0.130 0.124 0.477 72 A N 2.016 124.904 122.820 0.114 0.000 2.579 72 A HA 0.103 4.463 4.320 0.066 0.000 0.220 72 A C -0.700 176.993 177.584 0.182 0.000 2.352 72 A CA -0.387 51.706 52.037 0.093 0.000 1.183 72 A CB 0.685 19.709 19.000 0.040 0.000 1.311 72 A HN -0.389 7.836 8.150 0.124 0.000 0.534 73 Y N -0.461 119.852 120.300 0.021 0.000 3.018 73 Y HA -0.302 4.324 4.550 0.127 0.000 0.181 73 Y C -1.406 174.544 175.900 0.084 0.000 1.542 73 Y CA 0.835 58.980 58.100 0.075 0.000 0.975 73 Y CB -2.322 36.176 38.460 0.063 0.000 1.379 73 Y HN 0.267 8.645 8.280 0.163 0.000 0.423 74 K N -0.618 119.771 120.400 -0.018 0.000 2.735 74 K HA 0.143 4.363 4.320 -0.165 0.000 0.197 74 K C -0.549 176.021 176.600 -0.050 0.000 1.468 74 K CA 0.231 56.470 56.287 -0.079 0.000 1.109 74 K CB 2.609 35.096 32.500 -0.022 0.000 1.732 74 K HN 0.156 8.460 8.250 0.089 0.000 0.541 75 E N -0.292 119.928 120.200 0.035 0.000 3.037 75 E HA 0.248 4.606 4.350 0.013 0.000 0.220 75 E C -1.818 174.884 176.600 0.170 0.000 1.142 75 E CA -0.741 55.690 56.400 0.052 0.000 0.888 75 E CB 1.120 30.833 29.700 0.022 0.000 1.329 75 E HN -0.319 8.081 8.360 0.066 0.000 0.409 76 F N 3.369 123.319 119.950 0.001 0.000 2.623 76 F HA 0.265 4.934 4.527 0.052 -0.111 0.323 76 F C -2.697 173.150 175.800 0.079 0.000 1.158 76 F CA 0.155 58.192 58.000 0.062 0.000 1.030 76 F CB 3.198 42.277 39.000 0.131 0.000 1.280 76 F HN -0.207 8.172 8.300 0.132 0.000 0.474 77 R N 4.486 124.599 120.500 -0.645 0.000 2.851 77 R HA 0.127 4.344 4.340 -0.206 0.000 0.177 77 R C -1.200 174.819 176.300 -0.469 0.000 0.888 77 R CA -0.051 55.821 56.100 -0.379 0.000 1.326 77 R CB 3.293 33.491 30.300 -0.170 0.000 1.668 77 R HN 0.358 8.151 8.270 -0.795 0.000 0.575 78 V N -2.001 117.582 119.914 -0.552 0.000 3.360 78 V HA -0.421 3.664 4.120 -0.316 -0.154 0.481 78 V C 0.064 176.060 176.094 -0.164 0.000 0.682 78 V CA 1.639 63.732 62.300 -0.345 0.000 2.023 78 V CB -0.670 30.977 31.823 -0.293 0.000 2.472 78 V HN -0.512 7.383 8.190 -0.583 -0.055 0.501 79 V N 8.671 128.520 119.914 -0.108 0.000 2.244 79 V HA -0.158 3.927 4.120 -0.058 0.000 0.244 79 V C -0.210 175.859 176.094 -0.042 0.000 1.042 79 V CA 3.246 65.510 62.300 -0.060 0.000 1.006 79 V CB 0.774 32.572 31.823 -0.042 0.000 0.641 79 V HN 0.351 8.519 8.190 -0.107 -0.042 0.446 80 E N -3.120 117.060 120.200 -0.033 0.000 2.392 80 E HA 0.274 4.616 4.350 -0.013 0.000 0.279 80 E C -2.378 174.219 176.600 -0.005 0.000 0.964 80 E CA -0.845 55.546 56.400 -0.015 0.000 0.777 80 E CB 3.407 33.102 29.700 -0.008 0.000 1.249 80 E HN -0.716 7.622 8.360 -0.036 0.000 0.449 81 L N -0.760 120.465 121.223 0.005 0.000 2.346 81 L HA 0.450 4.803 4.340 0.021 0.000 0.274 81 L C -1.131 175.745 176.870 0.009 0.000 1.007 81 L CA -1.061 53.787 54.840 0.014 0.000 0.818 81 L CB 1.801 43.873 42.059 0.021 0.000 1.284 81 L HN 0.148 8.380 8.230 0.003 0.000 0.424 82 D N 3.773 124.179 120.400 0.010 0.000 2.350 82 D HA 0.178 4.822 4.640 0.007 0.000 0.249 82 D C -0.538 175.764 176.300 0.002 0.000 1.119 82 D CA -0.897 53.107 54.000 0.007 0.000 0.886 82 D CB 0.437 41.241 40.800 0.008 0.000 1.195 82 D HN -0.213 8.165 8.370 0.015 0.000 0.437 83 P HA -0.078 4.340 4.420 -0.003 0.000 0.219 83 P C -0.036 177.265 177.300 0.001 0.000 1.150 83 P CA 0.935 64.036 63.100 0.001 0.000 0.814 83 P CB 0.484 32.187 31.700 0.005 0.000 0.787 84 S N 1.236 116.939 115.700 0.005 0.000 4.120 84 S HA -0.053 4.425 4.470 0.012 0.000 0.196 84 S C -0.468 174.130 174.600 -0.003 0.000 1.447 84 S CA -0.448 57.757 58.200 0.007 0.000 0.939 84 S CB -1.526 61.681 63.200 0.012 0.000 1.496 84 S HN -0.149 8.164 8.310 0.006 0.000 0.460 85 A N 2.580 125.392 122.820 -0.013 0.000 2.366 85 A HA -0.017 4.289 4.320 -0.023 0.000 0.249 85 A C -1.412 176.141 177.584 -0.052 0.000 1.084 85 A CA 0.177 52.197 52.037 -0.029 0.000 0.794 85 A CB 0.969 19.948 19.000 -0.035 0.000 1.034 85 A HN -0.464 7.618 8.150 -0.011 0.061 0.491 86 K N -3.232 117.116 120.400 -0.086 0.000 2.512 86 K HA 0.495 4.973 4.320 -0.212 -0.285 0.263 86 K C -1.931 174.523 176.600 -0.243 0.000 0.966 86 K CA -1.382 54.805 56.287 -0.167 0.000 0.851 86 K CB 3.745 36.180 32.500 -0.109 0.000 1.395 86 K HN -0.272 7.938 8.250 -0.067 0.000 0.440 87 I N 0.977 121.247 120.570 -0.501 0.000 2.439 87 I HA 0.314 4.556 4.170 -0.216 -0.202 0.285 87 I C -1.829 174.029 176.117 -0.432 0.000 1.021 87 I CA -0.819 60.185 61.300 -0.494 0.000 1.091 87 I CB 3.049 40.621 38.000 -0.714 0.000 1.242 87 I HN 0.405 8.198 8.210 -0.695 0.000 0.439 88 E N 6.751 126.852 120.200 -0.166 0.000 2.360 88 E HA 0.143 4.591 4.350 -0.099 -0.157 0.253 88 E C -1.278 175.265 176.600 -0.096 0.000 1.189 88 E CA -1.192 55.148 56.400 -0.100 0.000 1.252 88 E CB 0.208 29.876 29.700 -0.053 0.000 1.408 88 E HN -0.176 8.127 8.360 -0.095 0.000 0.464 89 V N 4.338 124.188 119.914 -0.106 0.000 2.450 89 V HA -0.162 3.887 4.120 -0.292 -0.103 0.281 89 V C -1.348 174.615 176.094 -0.218 0.000 1.019 89 V CA -0.273 61.875 62.300 -0.254 0.000 1.062 89 V CB 0.428 31.912 31.823 -0.564 0.000 0.979 89 V HN -0.575 7.545 8.190 -0.039 0.047 0.477 90 T N 11.987 126.331 114.554 -0.350 0.000 2.791 90 T HA 0.395 4.493 4.350 -0.749 -0.198 0.288 90 T C -1.685 172.500 174.700 -0.858 0.000 0.999 90 T CA -0.867 60.838 62.100 -0.659 0.000 0.952 90 T CB 1.199 69.694 68.868 -0.622 0.000 0.938 90 T HN -0.333 7.594 8.240 -0.336 0.112 0.444 91 Y N 3.007 122.859 120.300 -0.745 0.000 2.356 91 Y HA 0.411 4.898 4.550 -0.404 -0.180 0.334 91 Y C -0.674 174.998 175.900 -0.379 0.000 0.958 91 Y CA -3.253 54.558 58.100 -0.481 0.000 1.196 91 Y CB 0.552 38.857 38.460 -0.259 0.000 1.137 91 Y HN -0.236 7.294 8.280 -1.250 0.000 0.485 92 Y N 3.975 124.337 120.300 0.103 0.000 2.845 92 Y HA 0.029 4.632 4.550 0.089 0.000 0.385 92 Y C -0.819 175.175 175.900 0.158 0.000 1.133 92 Y CA -1.066 57.111 58.100 0.129 0.000 1.660 92 Y CB -1.550 37.022 38.460 0.187 0.000 1.683 92 Y HN -0.175 8.220 8.280 0.192 0.000 0.503 93 D N 1.714 122.253 120.400 0.232 0.000 2.494 93 D HA 0.004 4.734 4.640 0.150 0.000 0.217 93 D C -0.427 175.946 176.300 0.122 0.000 1.153 93 D CA -1.396 52.701 54.000 0.162 0.000 0.954 93 D CB -0.292 40.594 40.800 0.143 0.000 1.034 93 D HN -0.593 7.836 8.370 0.197 0.059 0.518 94 K N 6.169 126.630 120.400 0.102 0.000 2.449 94 K HA -0.084 4.275 4.320 0.066 0.000 0.237 94 K C -1.216 175.385 176.600 0.001 0.000 1.265 94 K CA 0.785 57.097 56.287 0.041 0.000 1.193 94 K CB -1.806 30.676 32.500 -0.030 0.000 1.515 94 K HN -0.045 8.269 8.250 0.108 0.000 0.259 95 N N -0.868 117.842 118.700 0.018 0.000 2.216 95 N HA 0.070 4.807 4.740 -0.005 0.000 0.282 95 N C -0.215 175.300 175.510 0.008 0.000 0.914 95 N CA 1.213 54.268 53.050 0.008 0.000 0.805 95 N CB 2.266 40.763 38.487 0.017 0.000 1.883 95 N HN 0.344 8.681 8.380 0.035 0.064 0.871 96 K N -0.115 120.292 120.400 0.011 0.000 2.868 96 K HA 0.114 4.422 4.320 -0.019 0.000 0.217 96 K C 0.886 177.452 176.600 -0.057 0.000 1.712 96 K CA 1.358 57.635 56.287 -0.017 0.000 1.134 96 K CB 0.910 33.411 32.500 0.001 0.000 2.040 96 K HN -0.434 8.030 8.250 0.027 -0.197 0.487 97 K N -0.468 119.891 120.400 -0.068 0.000 2.021 97 K HA -0.053 4.138 4.320 -0.215 0.000 0.205 97 K C 0.320 176.919 176.600 -0.002 0.000 1.047 97 K CA 0.196 56.416 56.287 -0.112 0.000 0.943 97 K CB 0.911 33.336 32.500 -0.126 0.000 0.725 97 K HN -0.496 8.001 8.250 -0.017 -0.258 0.439 98 K N -5.502 114.929 120.400 0.051 0.000 3.538 98 K HA -0.365 4.038 4.320 0.111 -0.016 0.805 98 K C -2.002 174.560 176.600 -0.064 0.000 2.554 98 K CA 0.402 56.718 56.287 0.048 0.000 1.613 98 K CB -0.220 32.303 32.500 0.038 0.000 2.711 98 K HN -0.444 7.853 8.250 0.079 0.000 0.184 99 E N 1.493 121.652 120.200 -0.069 0.000 2.614 99 E HA -0.313 3.866 4.350 -0.519 -0.141 0.245 99 E C -0.616 175.732 176.600 -0.420 0.000 1.039 99 E CA 1.291 57.501 56.400 -0.317 0.000 0.948 99 E CB 0.349 29.890 29.700 -0.266 0.000 0.937 99 E HN 0.189 8.613 8.360 0.107 0.000 0.498 100 E N 6.668 126.412 120.200 -0.759 0.000 2.409 100 E HA 0.154 4.251 4.350 -0.423 0.000 0.259 100 E C -1.131 174.992 176.600 -0.795 0.000 0.932 100 E CA -1.316 54.656 56.400 -0.713 0.000 0.809 100 E CB 2.547 31.809 29.700 -0.729 0.000 1.341 100 E HN -0.089 7.627 8.360 -1.072 0.000 0.405 101 T N 7.305 121.592 114.554 -0.445 0.000 3.182 101 T HA -0.133 4.115 4.350 -0.367 -0.118 0.274 101 T C -0.301 174.292 174.700 -0.177 0.000 0.997 101 T CA 0.777 62.692 62.100 -0.307 0.000 1.082 101 T CB -0.751 67.997 68.868 -0.199 0.000 1.005 101 T HN 0.297 8.332 8.240 -0.342 0.000 0.688 102 K N 8.283 128.611 120.400 -0.120 0.000 2.220 102 K HA -0.043 4.299 4.320 0.037 0.000 0.283 102 K C -0.192 176.480 176.600 0.120 0.000 1.098 102 K CA -1.365 54.961 56.287 0.065 0.000 0.928 102 K CB -0.762 31.872 32.500 0.223 0.000 1.214 102 K HN -0.039 8.094 8.250 -0.195 0.000 0.442 103 S N 8.036 123.772 115.700 0.060 0.000 3.812 103 S HA 0.126 4.706 4.470 -0.063 -0.148 0.195 103 S C -0.289 174.353 174.600 0.069 0.000 1.460 103 S CA -1.402 56.803 58.200 0.008 0.000 1.052 103 S CB -1.488 61.703 63.200 -0.015 0.000 1.385 103 S HN -0.065 8.265 8.310 0.035 0.000 0.490 104 F N 2.107 122.078 119.950 0.036 0.000 2.459 104 F HA 0.367 4.921 4.527 0.045 0.000 0.346 104 F C -1.720 174.126 175.800 0.077 0.000 1.128 104 F CA -2.663 55.373 58.000 0.060 0.000 1.268 104 F CB -1.008 38.040 39.000 0.079 0.000 1.161 104 F HN -0.484 7.968 8.300 0.358 0.063 0.583 105 P HA 0.091 4.576 4.420 -0.014 -0.074 0.273 105 P C -0.743 176.637 177.300 0.134 0.000 1.324 105 P CA 0.162 63.314 63.100 0.088 0.000 0.728 105 P CB 0.830 32.590 31.700 0.100 0.000 1.614 106 I N -2.771 117.891 120.570 0.154 0.000 2.947 106 I HA 0.244 4.555 4.170 0.234 0.000 0.301 106 I C -1.632 174.542 176.117 0.095 0.000 1.453 106 I CA -0.616 60.761 61.300 0.129 0.000 0.984 106 I CB 3.080 41.093 38.000 0.021 0.000 1.333 106 I HN -0.199 8.089 8.210 0.130 0.000 0.475 107 T N 1.493 116.068 114.554 0.036 0.000 2.906 107 T HA 0.511 4.878 4.350 0.029 0.000 0.295 107 T C 0.369 175.036 174.700 -0.056 0.000 1.075 107 T CA -2.211 59.896 62.100 0.012 0.000 1.005 107 T CB 2.881 71.787 68.868 0.063 0.000 1.136 107 T HN -0.027 8.196 8.240 -0.029 0.000 0.498 108 E N 2.200 122.380 120.200 -0.034 0.000 2.051 108 E HA -0.239 4.080 4.350 -0.052 0.000 0.192 108 E C 0.804 177.363 176.600 -0.069 0.000 0.991 108 E CA 2.681 59.054 56.400 -0.045 0.000 0.799 108 E CB 0.078 29.766 29.700 -0.019 0.000 0.748 108 E HN 0.533 8.888 8.360 -0.008 0.000 0.449 109 K N -2.191 118.173 120.400 -0.059 0.000 3.146 109 K HA 0.258 4.518 4.320 -0.100 0.000 0.168 109 K C -0.527 176.037 176.600 -0.059 0.000 1.075 109 K CA -1.009 55.238 56.287 -0.067 0.000 0.843 109 K CB -0.179 32.301 32.500 -0.033 0.000 1.002 109 K HN -0.313 7.916 8.250 -0.035 0.000 0.597 110 G N 1.128 109.849 108.800 -0.132 0.000 2.654 110 G HA2 0.009 4.029 3.960 0.100 0.000 0.215 110 G HA3 0.009 3.847 3.960 -0.203 0.000 0.215 110 G C -0.939 173.976 174.900 0.026 0.000 1.310 110 G CA 0.874 45.944 45.100 -0.051 0.000 0.866 110 G HN 0.140 8.298 8.290 -0.219 0.000 0.558 111 F N -5.388 114.554 119.950 -0.013 0.000 2.693 111 F HA 0.272 4.782 4.527 -0.028 0.000 0.309 111 F C -2.063 173.719 175.800 -0.031 0.000 1.129 111 F CA -2.139 55.846 58.000 -0.025 0.000 0.948 111 F CB 1.487 40.466 39.000 -0.035 0.000 1.315 111 F HN -0.626 7.060 8.300 -1.023 0.000 0.447 112 V N -0.309 119.703 119.914 0.163 0.000 2.834 112 V HA -0.087 4.160 4.120 -0.012 -0.133 0.301 112 V C -0.038 176.166 176.094 0.182 0.000 1.066 112 V CA -0.850 61.498 62.300 0.080 0.000 1.052 112 V CB 1.005 32.844 31.823 0.027 0.000 1.021 112 V HN 0.035 8.340 8.190 0.191 0.000 0.480 113 V N 7.033 126.987 119.914 0.067 0.000 2.555 113 V HA -0.168 4.035 4.120 0.138 0.000 0.299 113 V C -1.318 174.795 176.094 0.031 0.000 1.012 113 V CA 0.407 62.725 62.300 0.030 0.000 1.180 113 V CB -0.810 30.913 31.823 -0.167 0.000 0.887 113 V HN -0.215 7.966 8.190 -0.017 0.000 0.476 114 P HA 0.102 4.518 4.420 -0.006 0.000 0.276 114 P C -1.141 176.169 177.300 0.017 0.000 1.261 114 P CA -0.909 62.196 63.100 0.008 0.000 0.800 114 P CB 0.892 32.553 31.700 -0.066 0.000 1.066 115 D N -1.086 119.304 120.400 -0.018 0.000 2.368 115 D HA 0.003 4.640 4.640 -0.004 0.000 0.240 115 D C 1.099 177.386 176.300 -0.022 0.000 1.169 115 D CA 0.283 54.271 54.000 -0.019 0.000 0.906 115 D CB 0.800 41.574 40.800 -0.043 0.000 1.187 115 D HN 0.048 8.395 8.370 -0.038 0.000 0.435 116 L N -1.394 119.818 121.223 -0.019 0.000 2.919 116 L HA 0.231 4.540 4.340 -0.052 0.000 0.242 116 L C -0.368 176.421 176.870 -0.136 0.000 1.366 116 L CA -0.567 54.244 54.840 -0.048 0.000 1.212 116 L CB -1.715 40.348 42.059 0.006 0.000 1.604 116 L HN 0.184 8.409 8.230 -0.008 0.000 0.433 117 S N 0.402 115.998 115.700 -0.173 0.000 4.158 117 S HA -0.537 3.800 4.470 -0.221 0.000 0.538 117 S C -0.111 174.314 174.600 -0.292 0.000 1.845 117 S CA 2.341 60.380 58.200 -0.267 0.000 4.227 117 S CB -0.477 62.501 63.200 -0.370 0.000 0.452 117 S HN 0.088 8.219 8.310 -0.138 0.097 0.455 118 E N 0.349 120.299 120.200 -0.417 0.000 2.321 118 E HA -0.048 4.191 4.350 -0.186 0.000 0.256 118 E C 0.131 176.594 176.600 -0.228 0.000 1.101 118 E CA 0.607 56.819 56.400 -0.313 0.000 1.790 118 E CB 0.824 30.323 29.700 -0.335 0.000 3.331 118 E HN 0.394 8.418 8.360 -0.560 0.000 1.027 119 H N 1.335 120.378 119.070 -0.046 0.000 2.727 119 H HA 0.236 4.784 4.556 -0.013 0.000 0.312 119 H C -1.436 173.881 175.328 -0.018 0.000 1.204 119 H CA -1.486 54.547 56.048 -0.025 0.000 1.122 119 H CB -1.138 28.611 29.762 -0.021 0.000 1.453 119 H HN 0.098 7.608 8.280 -1.283 0.000 0.514 120 I N -3.469 117.159 120.570 0.097 0.000 2.753 120 I HA -0.048 4.194 4.170 0.121 0.000 0.291 120 I C -2.266 173.882 176.117 0.052 0.000 1.425 120 I CA -0.476 60.877 61.300 0.089 0.000 1.039 120 I CB 2.490 40.527 38.000 0.062 0.000 1.349 120 I HN -0.719 7.410 8.210 0.013 0.089 0.430 121 K N 6.480 126.927 120.400 0.079 0.000 2.214 121 K HA 0.041 4.395 4.320 0.056 0.000 0.201 121 K C -1.052 175.606 176.600 0.097 0.000 1.049 121 K CA 0.798 57.132 56.287 0.077 0.000 0.978 121 K CB 0.782 33.331 32.500 0.082 0.000 0.842 121 K HN 0.285 8.597 8.250 0.104 0.000 0.474 122 N N -1.745 117.033 118.700 0.131 0.000 2.918 122 N HA 0.389 5.212 4.740 0.137 0.000 0.270 122 N C -2.754 172.824 175.510 0.114 0.000 1.536 122 N CA -2.719 50.427 53.050 0.160 0.000 0.877 122 N CB -0.272 38.358 38.487 0.238 0.000 1.190 122 N HN -0.421 8.046 8.380 0.146 0.000 0.492 123 P HA -0.020 4.332 4.420 -0.114 0.000 0.266 123 P C -1.222 175.917 177.300 -0.269 0.000 1.195 123 P CA 0.228 63.267 63.100 -0.101 0.000 0.768 123 P CB 0.602 32.261 31.700 -0.069 0.000 0.838 124 G N -0.110 108.404 108.800 -0.477 0.000 4.662 124 G HA2 0.321 3.114 3.960 -1.945 0.000 0.328 124 G HA3 0.321 3.860 3.960 -0.780 -0.047 0.328 124 G C -0.578 174.109 174.900 -0.356 0.000 1.451 124 G CA -0.826 43.713 45.100 -0.935 0.000 1.154 124 G HN -0.291 7.731 8.290 -0.400 0.028 0.547 125 F N 3.496 123.323 119.950 -0.206 0.000 2.495 125 F HA -0.223 4.324 4.527 0.034 0.000 0.370 125 F C -1.418 174.416 175.800 0.055 0.000 1.117 125 F CA 0.771 58.769 58.000 -0.003 0.000 1.060 125 F CB 0.074 39.110 39.000 0.061 0.000 1.065 125 F HN -0.565 7.846 8.300 0.185 0.000 0.571 126 N N 5.616 124.422 118.700 0.176 0.000 2.767 126 N HA 0.166 5.148 4.740 0.203 -0.120 0.238 126 N C -0.891 174.685 175.510 0.111 0.000 1.083 126 N CA -1.520 51.624 53.050 0.157 0.000 0.964 126 N CB -0.086 38.473 38.487 0.119 0.000 1.252 126 N HN 0.057 8.486 8.380 0.082 0.000 0.512 127 L N 4.567 125.874 121.223 0.139 0.000 2.574 127 L HA -0.030 4.350 4.340 0.067 0.000 0.281 127 L C -1.671 175.222 176.870 0.039 0.000 1.212 127 L CA 0.276 55.174 54.840 0.096 0.000 1.082 127 L CB -2.249 39.907 42.059 0.162 0.000 1.362 127 L HN -0.299 8.042 8.230 0.184 0.000 0.451 128 I N 3.104 123.684 120.570 0.018 0.000 2.468 128 I HA 0.413 4.802 4.170 -0.001 -0.219 0.285 128 I C -0.973 175.141 176.117 -0.005 0.000 1.039 128 I CA -0.864 60.443 61.300 0.011 0.000 1.074 128 I CB 2.863 40.890 38.000 0.044 0.000 1.228 128 I HN -0.366 7.844 8.210 0.000 0.000 0.436 129 T N 9.044 123.596 114.554 -0.003 0.000 2.807 129 T HA 0.288 4.632 4.350 -0.010 0.000 0.279 129 T C -0.976 173.734 174.700 0.017 0.000 0.993 129 T CA -1.139 60.961 62.100 -0.000 0.000 0.970 129 T CB 1.792 70.659 68.868 -0.002 0.000 0.950 129 T HN -0.068 8.171 8.240 -0.002 0.000 0.441 130 K N 9.409 129.818 120.400 0.016 0.000 2.339 130 K HA 0.110 4.649 4.320 0.033 -0.199 0.286 130 K C -1.171 175.449 176.600 0.032 0.000 1.050 130 K CA 0.058 56.360 56.287 0.025 0.000 0.956 130 K CB 0.452 32.963 32.500 0.018 0.000 0.990 130 K HN 0.493 8.747 8.250 0.006 0.000 0.475 131 V N 1.019 120.962 119.914 0.049 0.000 3.007 131 V HA 0.637 4.913 4.120 0.037 -0.134 0.311 131 V C -2.121 174.002 176.094 0.048 0.000 1.120 131 V CA -3.201 59.131 62.300 0.054 0.000 0.980 131 V CB 3.585 35.461 31.823 0.089 0.000 1.033 131 V HN -0.375 7.848 8.190 0.057 0.000 0.429 132 V N 2.894 122.824 119.914 0.027 0.000 2.304 132 V HA 0.123 4.253 4.120 0.017 0.000 0.262 132 V C -0.430 175.659 176.094 -0.009 0.000 1.061 132 V CA -1.333 60.974 62.300 0.011 0.000 0.872 132 V CB -1.449 30.373 31.823 -0.000 0.000 1.077 132 V HN 0.040 8.242 8.190 0.020 0.000 0.480 133 I N 8.335 128.908 120.570 0.006 0.000 2.474 133 I HA -0.106 4.002 4.170 -0.105 0.000 0.287 133 I C -1.204 174.875 176.117 -0.064 0.000 1.048 133 I CA 0.226 61.508 61.300 -0.030 0.000 1.383 133 I CB 0.761 38.808 38.000 0.078 0.000 1.412 133 I HN -0.526 7.703 8.210 0.031 0.000 0.531 134 E N 7.435 127.552 120.200 -0.139 0.000 2.081 134 E HA 0.041 4.352 4.350 -0.065 0.000 0.276 134 E C -1.365 175.175 176.600 -0.101 0.000 0.950 134 E CA -1.419 54.917 56.400 -0.108 0.000 0.776 134 E CB 0.905 30.534 29.700 -0.118 0.000 1.094 134 E HN 0.230 8.530 8.360 -0.253 -0.092 0.402 135 K N 7.999 128.376 120.400 -0.038 0.000 2.206 135 K HA 0.038 4.533 4.320 0.021 -0.162 0.268 135 K C -0.506 176.084 176.600 -0.017 0.000 1.111 135 K CA -0.979 55.306 56.287 -0.005 0.000 0.955 135 K CB -0.520 31.986 32.500 0.010 0.000 1.406 135 K HN 0.412 8.644 8.250 -0.030 0.000 0.427 136 K N 0.000 120.386 120.400 -0.023 0.000 2.780 136 K HA 0.000 4.303 4.320 -0.028 0.000 0.191 136 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 136 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 136 K HN 0.000 8.235 8.250 -0.025 0.000 0.543