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 2z5v_1_A DATA FIRST_RESID 9 DATA SEQUENCE HMPERFDAFI CYCPSDIQFV QEMIRQLEQT NYRLKLCVSD RDVLPGTCVW DATA SEQUENCE SIASELIEKR CRRMVVVVSD DYLQSKECDF QTKFALSLSP GAHQKRLIPI DATA SEQUENCE KYKAMKKEFP SILRFITVCD YTNPCTKSWF WTRLAKALSL P 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 9 H HA 0.000 4.519 4.556 -0.062 0.000 0.296 9 H C 0.000 175.350 175.328 0.037 0.000 0.993 9 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 9 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 10 M N 5.910 125.583 119.600 0.122 0.000 2.882 10 M HA -0.038 4.750 4.480 0.514 0.000 0.389 10 M C -1.454 174.987 176.300 0.234 0.000 1.812 10 M CA -0.214 55.271 55.300 0.308 0.000 1.236 10 M CB -0.050 32.706 32.600 0.261 0.000 2.103 10 M HN 0.180 8.442 8.290 -0.047 0.000 0.475 11 P HA 0.133 4.536 4.420 -0.028 0.000 0.302 11 P C -1.500 175.675 177.300 -0.208 0.000 1.301 11 P CA -0.495 62.522 63.100 -0.139 0.000 0.745 11 P CB 0.651 32.182 31.700 -0.282 0.000 1.331 12 E N -3.164 116.915 120.200 -0.202 0.000 2.290 12 E HA 0.030 4.395 4.350 0.025 0.000 0.197 12 E C -0.595 175.917 176.600 -0.147 0.000 0.948 12 E CA 1.011 57.359 56.400 -0.088 0.000 0.895 12 E CB 0.618 30.303 29.700 -0.024 0.000 0.865 12 E HN 0.226 8.476 8.360 -0.184 0.000 0.486 13 R N -1.586 118.741 120.500 -0.287 0.000 2.338 13 R HA 0.118 4.427 4.340 -0.052 0.000 0.317 13 R C -0.774 175.293 176.300 -0.389 0.000 0.968 13 R CA -0.624 55.357 56.100 -0.198 0.000 0.849 13 R CB 0.044 30.284 30.300 -0.100 0.000 1.128 13 R HN -0.332 7.753 8.270 -0.309 0.000 0.448 14 F N 2.739 122.717 119.950 0.047 0.000 2.639 14 F HA 0.300 4.836 4.527 0.016 0.000 0.339 14 F C -0.638 175.159 175.800 -0.006 0.000 1.071 14 F CA -1.150 56.863 58.000 0.021 0.000 0.994 14 F CB 2.594 41.617 39.000 0.039 0.000 1.341 14 F HN -0.183 8.224 8.300 0.179 0.000 0.498 15 D N -0.487 120.023 120.400 0.184 0.000 2.584 15 D HA 0.110 4.793 4.640 0.072 0.000 0.254 15 D C -1.033 175.311 176.300 0.074 0.000 1.085 15 D CA 0.998 55.044 54.000 0.076 0.000 0.971 15 D CB 2.948 43.752 40.800 0.006 0.000 1.103 15 D HN 0.111 8.610 8.370 0.215 0.000 0.453 16 A N -4.913 117.933 122.820 0.044 0.000 2.564 16 A HA 0.601 5.160 4.320 0.082 -0.191 0.288 16 A C -2.628 174.986 177.584 0.051 0.000 1.164 16 A CA -1.525 50.542 52.037 0.051 0.000 0.712 16 A CB 3.372 22.386 19.000 0.024 0.000 1.303 16 A HN -0.515 7.637 8.150 0.003 0.000 0.418 17 F N -1.743 118.159 119.950 -0.080 0.000 2.538 17 F HA 0.264 4.787 4.527 -0.154 -0.089 0.325 17 F C -2.625 173.115 175.800 -0.101 0.000 1.066 17 F CA -0.977 56.955 58.000 -0.114 0.000 0.946 17 F CB 4.643 43.581 39.000 -0.103 0.000 1.199 17 F HN -0.132 8.273 8.300 0.176 0.000 0.473 18 I N 2.894 122.865 120.570 -0.998 0.000 2.330 18 I HA 0.278 4.448 4.170 -0.247 -0.148 0.289 18 I C -0.962 174.729 176.117 -0.710 0.000 1.001 18 I CA -2.524 58.396 61.300 -0.633 0.000 1.193 18 I CB -0.004 37.691 38.000 -0.508 0.000 1.345 18 I HN 0.438 7.398 8.210 -1.901 0.109 0.461 19 C N 8.860 128.077 119.300 -0.139 0.000 2.206 19 C HA 0.108 4.570 4.460 0.003 0.000 0.324 19 C C -1.754 173.292 174.990 0.093 0.000 1.120 19 C CA -0.644 58.394 59.018 0.033 0.000 1.546 19 C CB -0.322 27.549 27.740 0.218 0.000 2.023 19 C HN 0.897 9.005 8.230 -0.019 0.110 0.448 20 Y N 1.539 121.957 120.300 0.196 0.000 2.662 20 Y HA 0.380 5.211 4.550 0.468 0.000 0.335 20 Y C -1.740 174.231 175.900 0.117 0.000 1.066 20 Y CA -3.690 54.576 58.100 0.277 0.000 1.116 20 Y CB 1.382 39.994 38.460 0.254 0.000 1.308 20 Y HN -0.586 7.340 8.280 -0.591 0.000 0.502 21 C N -0.602 118.777 119.300 0.131 0.000 2.454 21 C HA 0.313 4.810 4.460 0.061 0.000 0.336 21 C C -0.570 174.271 174.990 -0.249 0.000 1.189 21 C CA -2.915 56.000 59.018 -0.172 0.000 1.877 21 C CB 3.649 31.095 27.740 -0.490 0.000 2.348 21 C HN 0.331 8.511 8.230 -0.083 0.000 0.508 22 P HA 0.036 4.375 4.420 -0.134 0.000 0.242 22 P C -0.321 176.884 177.300 -0.158 0.000 1.197 22 P CA 0.786 63.813 63.100 -0.122 0.000 0.765 22 P CB -0.351 31.320 31.700 -0.048 0.000 0.936 23 S N -2.496 113.062 115.700 -0.237 0.000 2.395 23 S HA -0.098 4.313 4.470 -0.097 0.000 0.225 23 S C -0.226 174.293 174.600 -0.134 0.000 1.027 23 S CA 1.737 59.838 58.200 -0.166 0.000 0.965 23 S CB 0.178 63.288 63.200 -0.149 0.000 0.812 23 S HN 0.020 8.025 8.310 -0.345 0.097 0.482 24 D N 0.739 121.015 120.400 -0.207 0.000 3.256 24 D HA 0.175 4.782 4.640 -0.055 0.000 0.332 24 D C -0.984 175.313 176.300 -0.004 0.000 1.327 24 D CA -0.201 53.776 54.000 -0.039 0.000 0.735 24 D CB 0.428 41.308 40.800 0.133 0.000 1.280 24 D HN -0.726 7.386 8.370 -0.429 0.000 0.572 25 I N 0.836 121.298 120.570 -0.180 0.000 2.286 25 I HA -0.339 3.580 4.170 -0.417 0.000 0.245 25 I C 0.842 176.825 176.117 -0.224 0.000 1.104 25 I CA 2.329 63.403 61.300 -0.377 0.000 1.397 25 I CB 0.280 37.903 38.000 -0.629 0.000 1.072 25 I HN -0.022 8.069 8.210 -0.199 0.000 0.417 26 Q N -0.769 118.962 119.800 -0.115 0.000 2.133 26 Q HA -0.426 3.865 4.340 -0.082 0.000 0.208 26 Q C 2.342 178.357 176.000 0.025 0.000 0.991 26 Q CA 3.422 59.197 55.803 -0.047 0.000 0.867 26 Q CB -0.919 27.810 28.738 -0.015 0.000 0.911 26 Q HN 0.144 8.346 8.270 -0.114 0.000 0.417 27 F N -1.460 118.455 119.950 -0.059 0.000 2.113 27 F HA -0.195 4.470 4.527 0.008 -0.133 0.297 27 F C 1.677 177.517 175.800 0.067 0.000 1.103 27 F CA 2.426 60.428 58.000 0.002 0.000 1.248 27 F CB -0.072 38.906 39.000 -0.036 0.000 0.999 27 F HN -0.325 8.082 8.300 0.189 0.007 0.475 28 V N -0.714 119.296 119.914 0.160 0.000 2.233 28 V HA -0.710 3.504 4.120 0.157 0.000 0.247 28 V C 1.661 177.764 176.094 0.016 0.000 1.050 28 V CA 4.450 66.827 62.300 0.129 0.000 1.010 28 V CB -0.317 31.655 31.823 0.248 0.000 0.637 28 V HN -0.887 7.373 8.190 0.236 0.071 0.444 29 Q N -1.125 118.647 119.800 -0.046 0.000 2.152 29 Q HA -0.466 3.905 4.340 0.051 0.000 0.206 29 Q C 2.332 178.298 176.000 -0.055 0.000 0.985 29 Q CA 3.364 59.152 55.803 -0.025 0.000 0.863 29 Q CB -0.886 27.813 28.738 -0.065 0.000 0.904 29 Q HN 0.537 8.729 8.270 -0.130 0.000 0.422 30 E N -0.391 119.743 120.200 -0.110 0.000 2.077 30 E HA -0.337 3.944 4.350 -0.116 0.000 0.193 30 E C 2.271 178.746 176.600 -0.209 0.000 0.989 30 E CA 3.088 59.394 56.400 -0.156 0.000 0.800 30 E CB -0.496 29.088 29.700 -0.194 0.000 0.746 30 E HN -0.391 7.803 8.360 -0.112 0.099 0.452 31 M N -0.283 119.190 119.600 -0.212 0.000 2.123 31 M HA -0.317 3.962 4.480 -0.335 0.000 0.263 31 M C 1.896 178.109 176.300 -0.146 0.000 1.069 31 M CA 3.470 58.661 55.300 -0.181 0.000 1.133 31 M CB 0.056 32.670 32.600 0.023 0.000 1.356 31 M HN -0.593 7.471 8.290 -0.219 0.094 0.415 32 I N -1.106 119.430 120.570 -0.056 0.000 2.113 32 I HA -0.512 3.639 4.170 -0.032 0.000 0.238 32 I C 2.053 178.140 176.117 -0.049 0.000 1.070 32 I CA 2.048 63.329 61.300 -0.032 0.000 1.332 32 I CB -1.687 36.323 38.000 0.018 0.000 1.044 32 I HN 0.412 8.604 8.210 -0.030 0.000 0.402 33 R N -1.108 119.373 120.500 -0.031 0.000 2.117 33 R HA -0.415 4.135 4.340 0.064 -0.172 0.243 33 R C 2.327 178.594 176.300 -0.055 0.000 1.143 33 R CA 2.892 58.991 56.100 -0.002 0.000 0.968 33 R CB -1.315 28.986 30.300 0.001 0.000 0.863 33 R HN 0.414 8.559 8.270 -0.028 0.109 0.444 34 Q N -2.146 117.561 119.800 -0.154 0.000 2.311 34 Q HA -0.168 4.068 4.340 -0.174 0.000 0.203 34 Q C 0.876 176.743 176.000 -0.221 0.000 0.954 34 Q CA 2.316 57.975 55.803 -0.239 0.000 0.885 34 Q CB -0.188 28.281 28.738 -0.448 0.000 0.963 34 Q HN -0.514 7.546 8.270 -0.177 0.103 0.471 35 L N -3.932 117.187 121.223 -0.173 0.000 2.209 35 L HA -0.132 4.135 4.340 -0.121 0.000 0.207 35 L C 2.086 178.927 176.870 -0.049 0.000 1.094 35 L CA 1.684 56.460 54.840 -0.107 0.000 0.790 35 L CB 0.300 42.318 42.059 -0.068 0.000 0.932 35 L HN -0.343 7.609 8.230 -0.157 0.184 0.447 36 E N -1.807 118.369 120.200 -0.041 0.000 2.112 36 E HA -0.254 4.062 4.350 -0.057 0.000 0.190 36 E C 1.780 178.413 176.600 0.056 0.000 0.979 36 E CA 2.351 58.740 56.400 -0.018 0.000 0.814 36 E CB -0.291 29.398 29.700 -0.018 0.000 0.762 36 E HN -0.005 8.328 8.360 -0.045 0.000 0.460 37 Q N -3.119 116.711 119.800 0.050 0.000 2.488 37 Q HA -0.186 4.213 4.340 0.098 0.000 0.211 37 Q C 0.313 176.337 176.000 0.040 0.000 0.967 37 Q CA 0.523 56.361 55.803 0.057 0.000 0.926 37 Q CB -0.525 28.229 28.738 0.025 0.000 0.992 37 Q HN -0.511 7.771 8.270 0.018 0.000 0.506 38 T N -1.506 113.065 114.554 0.028 0.000 2.560 38 T HA -0.279 4.088 4.350 0.027 0.000 0.354 38 T C 0.786 175.539 174.700 0.089 0.000 1.051 38 T CA 0.126 62.254 62.100 0.046 0.000 1.032 38 T CB 0.764 69.661 68.868 0.048 0.000 1.057 38 T HN -0.858 7.203 8.240 0.012 0.186 0.529 39 N N -1.424 117.348 118.700 0.120 0.000 2.106 39 N HA -0.200 4.603 4.740 0.106 0.000 0.188 39 N C 0.178 175.811 175.510 0.205 0.000 1.029 39 N CA 1.511 54.652 53.050 0.151 0.000 0.848 39 N CB -0.408 38.184 38.487 0.174 0.000 1.007 39 N HN 0.115 8.561 8.380 0.110 0.000 0.423 40 Y N -0.100 120.214 120.300 0.024 0.000 2.457 40 Y HA -0.110 4.452 4.550 0.020 0.000 0.341 40 Y C 0.392 176.302 175.900 0.018 0.000 1.240 40 Y CA -0.527 57.585 58.100 0.020 0.000 1.437 40 Y CB 0.484 38.955 38.460 0.019 0.000 1.328 40 Y HN -0.423 8.085 8.280 0.379 0.000 0.588 41 R N 2.812 123.336 120.500 0.040 0.000 2.609 41 R HA -0.109 4.263 4.340 0.053 0.000 0.271 41 R C -1.426 174.899 176.300 0.042 0.000 1.403 41 R CA 0.136 56.255 56.100 0.031 0.000 1.138 41 R CB -1.192 29.098 30.300 -0.018 0.000 1.142 41 R HN 0.332 8.534 8.270 -0.112 0.000 0.559 42 L N 4.225 125.464 121.223 0.026 0.000 2.307 42 L HA 0.234 4.766 4.340 -0.017 -0.202 0.284 42 L C -0.599 176.140 176.870 -0.218 0.000 1.023 42 L CA -1.196 53.618 54.840 -0.043 0.000 0.810 42 L CB 2.907 44.954 42.059 -0.019 0.000 1.231 42 L HN -0.344 7.912 8.230 0.044 0.000 0.423 43 K N 6.434 126.670 120.400 -0.274 0.000 2.575 43 K HA 0.296 3.923 4.320 -1.155 0.000 0.236 43 K C -1.982 174.345 176.600 -0.455 0.000 0.976 43 K CA -1.785 54.154 56.287 -0.581 0.000 0.985 43 K CB 0.068 32.404 32.500 -0.274 0.000 1.198 43 K HN -0.183 8.179 8.250 -0.148 -0.200 0.464 44 L N 1.920 122.772 121.223 -0.619 0.000 2.352 44 L HA 0.626 5.016 4.340 -0.240 -0.194 0.269 44 L C -0.121 176.492 176.870 -0.429 0.000 1.034 44 L CA -1.501 53.114 54.840 -0.375 0.000 0.806 44 L CB 3.010 44.919 42.059 -0.251 0.000 1.244 44 L HN 0.212 7.937 8.230 -0.841 0.000 0.447 45 C N 0.267 119.358 119.300 -0.349 0.000 2.822 45 C HA 0.363 4.688 4.460 -0.226 0.000 0.341 45 C C -1.038 173.549 174.990 -0.672 0.000 1.301 45 C CA -1.303 57.491 59.018 -0.374 0.000 1.706 45 C CB 3.789 31.333 27.740 -0.326 0.000 2.178 45 C HN 0.139 8.184 8.230 -0.308 0.000 0.481 46 V N -4.473 115.083 119.914 -0.597 0.000 3.105 46 V HA 0.590 4.048 4.120 -1.382 -0.167 0.311 46 V C 0.125 175.976 176.094 -0.405 0.000 1.287 46 V CA -2.390 59.446 62.300 -0.774 0.000 1.066 46 V CB 3.183 34.864 31.823 -0.235 0.000 1.105 46 V HN -0.078 7.937 8.190 -0.292 0.000 0.462 47 S N 0.422 115.994 115.700 -0.213 0.000 2.355 47 S HA -0.208 4.497 4.470 0.391 0.000 0.222 47 S C 0.211 174.880 174.600 0.114 0.000 1.031 47 S CA 3.126 61.407 58.200 0.133 0.000 0.993 47 S CB 0.688 63.953 63.200 0.107 0.000 0.859 47 S HN 0.403 8.452 8.310 -0.435 0.000 0.453 48 D N -2.882 117.573 120.400 0.092 0.000 2.865 48 D HA 0.159 4.840 4.640 0.069 0.000 0.343 48 D C 0.103 176.452 176.300 0.082 0.000 1.372 48 D CA 0.117 54.164 54.000 0.079 0.000 0.862 48 D CB 2.187 43.028 40.800 0.068 0.000 1.425 48 D HN -0.491 7.943 8.370 0.108 0.000 0.501 49 R N -1.264 119.270 120.500 0.057 0.000 2.206 49 R HA 0.003 4.379 4.340 0.060 0.000 0.198 49 R C 1.352 177.675 176.300 0.039 0.000 0.986 49 R CA 1.603 57.732 56.100 0.047 0.000 1.029 49 R CB 0.669 30.984 30.300 0.025 0.000 0.966 49 R HN 0.374 8.672 8.270 0.046 0.000 0.487 50 D N 1.227 121.648 120.400 0.036 0.000 2.182 50 D HA -0.282 4.367 4.640 0.016 0.000 0.201 50 D C 1.072 177.388 176.300 0.026 0.000 0.986 50 D CA 2.886 56.901 54.000 0.025 0.000 0.847 50 D CB -0.321 40.493 40.800 0.023 0.000 0.942 50 D HN -0.584 7.972 8.370 0.039 -0.163 0.467 51 V N -2.914 117.029 119.914 0.048 0.000 2.548 51 V HA -0.171 3.958 4.120 0.015 0.000 0.249 51 V C 0.367 176.458 176.094 -0.004 0.000 1.055 51 V CA 1.617 63.938 62.300 0.035 0.000 1.065 51 V CB 0.594 32.480 31.823 0.106 0.000 0.681 51 V HN 0.055 8.264 8.190 0.070 0.023 0.462 52 L N 0.794 122.027 121.223 0.017 0.000 2.494 52 L HA 0.289 4.612 4.340 -0.028 0.000 0.251 52 L C -2.252 174.619 176.870 0.002 0.000 1.119 52 L CA -2.035 52.805 54.840 -0.000 0.000 1.026 52 L CB 0.058 42.131 42.059 0.024 0.000 1.370 52 L HN -0.675 7.442 8.230 0.043 0.139 0.426 53 P HA 0.068 4.487 4.420 -0.002 0.000 0.274 53 P C 0.718 178.014 177.300 -0.007 0.000 1.237 53 P CA -0.345 62.751 63.100 -0.006 0.000 0.793 53 P CB 0.864 32.558 31.700 -0.009 0.000 0.977 54 G N 2.207 111.004 108.800 -0.005 0.000 3.141 54 G HA2 -0.156 3.800 3.960 -0.006 0.000 0.205 54 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.205 54 G C -0.768 174.129 174.900 -0.006 0.000 1.924 54 G CA -0.081 45.016 45.100 -0.006 0.000 1.573 54 G HN 0.559 8.846 8.290 -0.005 0.000 0.591 55 T N 2.233 116.784 114.554 -0.005 0.000 2.883 55 T HA 0.255 4.600 4.350 -0.008 0.000 0.296 55 T C -1.227 173.469 174.700 -0.007 0.000 1.117 55 T CA -1.250 60.846 62.100 -0.007 0.000 1.006 55 T CB 2.330 71.193 68.868 -0.009 0.000 1.191 55 T HN -0.271 7.967 8.240 -0.004 0.000 0.508 56 C N 3.204 122.495 119.300 -0.014 0.000 2.596 56 C HA 0.022 4.474 4.460 -0.015 0.000 0.414 56 C C -0.527 174.450 174.990 -0.023 0.000 1.396 56 C CA -0.382 58.623 59.018 -0.022 0.000 1.698 56 C CB 0.296 28.014 27.740 -0.037 0.000 2.572 56 C HN 0.088 8.308 8.230 -0.015 0.000 0.604 57 V N 0.858 120.769 119.914 -0.004 0.000 3.145 57 V HA 0.339 4.469 4.120 0.016 0.000 0.311 57 V C -1.033 175.100 176.094 0.066 0.000 1.238 57 V CA -2.686 59.636 62.300 0.035 0.000 1.066 57 V CB 2.282 34.151 31.823 0.077 0.000 1.144 57 V HN -0.384 7.807 8.190 0.001 0.000 0.465 58 W N 1.465 122.776 121.300 0.018 0.000 2.388 58 W HA 0.058 4.746 4.660 0.047 0.000 0.308 58 W C -1.150 175.356 176.519 -0.021 0.000 1.263 58 W CA 0.299 57.657 57.345 0.023 0.000 1.286 58 W CB -0.890 28.593 29.460 0.037 0.000 1.294 58 W HN 0.154 8.520 8.180 0.311 0.000 0.493 59 S N 2.349 118.213 115.700 0.273 0.000 2.651 59 S HA 0.249 4.830 4.470 0.037 -0.089 0.279 59 S C -2.599 172.037 174.600 0.059 0.000 1.148 59 S CA -1.036 57.227 58.200 0.106 0.000 0.837 59 S CB 3.420 66.664 63.200 0.074 0.000 1.138 59 S HN -0.018 8.462 8.310 0.284 0.000 0.478 60 I N -1.036 119.541 120.570 0.012 0.000 2.908 60 I HA 0.101 4.268 4.170 -0.006 0.000 0.300 60 I C -2.335 173.827 176.117 0.076 0.000 1.385 60 I CA -1.202 60.081 61.300 -0.028 0.000 1.004 60 I CB 4.101 41.910 38.000 -0.319 0.000 1.309 60 I HN -0.269 7.966 8.210 0.042 0.000 0.449 61 A N 4.497 127.341 122.820 0.040 0.000 2.477 61 A HA 0.119 4.468 4.320 0.049 0.000 0.246 61 A C 1.265 178.842 177.584 -0.011 0.000 1.078 61 A CA -0.398 51.660 52.037 0.034 0.000 0.770 61 A CB 0.747 19.762 19.000 0.025 0.000 1.011 61 A HN 0.482 8.649 8.150 0.028 0.000 0.494 62 S N 1.601 117.274 115.700 -0.045 0.000 2.500 62 S HA -0.335 3.891 4.470 -0.407 0.000 0.239 62 S C 0.922 175.430 174.600 -0.153 0.000 0.989 62 S CA 3.149 61.232 58.200 -0.195 0.000 0.951 62 S CB 0.223 63.330 63.200 -0.154 0.000 0.759 62 S HN 0.576 8.884 8.310 -0.004 0.000 0.523 63 E N -1.941 118.217 120.200 -0.070 0.000 2.385 63 E HA -0.045 4.288 4.350 -0.030 0.000 0.194 63 E C 0.338 176.934 176.600 -0.007 0.000 1.013 63 E CA 1.446 57.828 56.400 -0.030 0.000 0.866 63 E CB -0.483 29.212 29.700 -0.010 0.000 0.832 63 E HN 0.143 8.411 8.360 -0.046 0.064 0.500 64 L N -3.161 118.055 121.223 -0.011 0.000 2.592 64 L HA 0.138 4.510 4.340 0.053 0.000 0.227 64 L C 1.310 178.187 176.870 0.012 0.000 1.127 64 L CA 0.146 55.005 54.840 0.033 0.000 0.884 64 L CB -0.083 42.023 42.059 0.079 0.000 1.065 64 L HN -0.322 7.729 8.230 -0.030 0.162 0.457 65 I N -0.400 120.124 120.570 -0.076 0.000 2.141 65 I HA -0.449 3.683 4.170 -0.064 0.000 0.236 65 I C 0.515 176.610 176.117 -0.036 0.000 1.071 65 I CA 3.516 64.748 61.300 -0.114 0.000 1.345 65 I CB 0.002 37.787 38.000 -0.359 0.000 1.066 65 I HN -0.790 7.285 8.210 -0.111 0.068 0.406 66 E N -4.250 115.932 120.200 -0.030 0.000 2.409 66 E HA -0.291 4.037 4.350 -0.036 0.000 0.198 66 E C 0.874 177.480 176.600 0.011 0.000 1.024 66 E CA 1.724 58.114 56.400 -0.017 0.000 0.861 66 E CB -0.227 29.465 29.700 -0.013 0.000 0.788 66 E HN 0.180 8.523 8.360 -0.028 0.000 0.521 67 K N -2.770 117.649 120.400 0.032 0.000 2.240 67 K HA -0.008 4.335 4.320 0.038 0.000 0.202 67 K C 1.051 177.698 176.600 0.079 0.000 1.053 67 K CA 1.442 57.758 56.287 0.050 0.000 0.973 67 K CB 0.456 32.988 32.500 0.054 0.000 0.924 67 K HN -0.164 7.935 8.250 0.029 0.168 0.477 68 R N -1.855 118.718 120.500 0.122 0.000 2.056 68 R HA 0.092 4.529 4.340 0.161 0.000 0.215 68 R C 1.287 177.713 176.300 0.210 0.000 1.205 68 R CA 1.481 57.705 56.100 0.207 0.000 1.020 68 R CB 1.044 31.582 30.300 0.397 0.000 0.911 68 R HN 0.071 8.266 8.270 0.107 0.139 0.451 69 C N 0.578 119.993 119.300 0.193 0.000 2.634 69 C HA -0.341 4.257 4.460 0.230 0.000 0.417 69 C C -0.440 174.607 174.990 0.096 0.000 1.334 69 C CA 2.945 62.057 59.018 0.158 0.000 1.829 69 C CB 1.009 28.814 27.740 0.108 0.000 2.665 69 C HN -0.453 7.871 8.230 0.157 0.000 0.614 70 R N 2.870 123.423 120.500 0.088 0.000 2.087 70 R HA -0.035 4.331 4.340 0.043 0.000 0.216 70 R C 0.604 176.926 176.300 0.037 0.000 1.114 70 R CA 1.169 57.301 56.100 0.053 0.000 1.002 70 R CB 1.409 31.740 30.300 0.051 0.000 0.903 70 R HN -0.065 8.269 8.270 0.108 0.000 0.445 71 R N -4.808 115.720 120.500 0.047 0.000 2.923 71 R HA 0.482 4.860 4.340 0.022 -0.024 0.252 71 R C -1.680 174.655 176.300 0.059 0.000 1.130 71 R CA -2.855 53.268 56.100 0.038 0.000 1.043 71 R CB 2.692 33.013 30.300 0.034 0.000 1.205 71 R HN -0.361 7.945 8.270 0.060 0.000 0.495 72 M N -2.144 117.487 119.600 0.053 0.000 2.572 72 M HA 0.173 4.926 4.480 0.151 -0.183 0.299 72 M C -1.805 174.537 176.300 0.070 0.000 1.205 72 M CA -0.355 55.000 55.300 0.092 0.000 0.876 72 M CB 5.252 37.896 32.600 0.073 0.000 1.728 72 M HN 0.662 8.839 8.290 0.033 0.133 0.458 73 V N 3.587 123.551 119.914 0.083 0.000 2.340 73 V HA 0.375 4.642 4.120 0.040 -0.123 0.277 73 V C -1.578 174.555 176.094 0.064 0.000 1.017 73 V CA -1.707 60.623 62.300 0.050 0.000 0.820 73 V CB -0.179 31.659 31.823 0.023 0.000 1.028 73 V HN 0.997 9.171 8.190 0.129 0.093 0.436 74 V N 7.723 127.673 119.914 0.060 0.000 2.686 74 V HA 0.145 4.470 4.120 0.111 -0.139 0.295 74 V C -0.720 175.406 176.094 0.054 0.000 1.057 74 V CA -0.347 61.999 62.300 0.076 0.000 1.012 74 V CB 1.408 33.267 31.823 0.059 0.000 1.006 74 V HN 0.067 8.192 8.190 0.042 0.090 0.477 75 V N 5.531 125.501 119.914 0.094 0.000 2.266 75 V HA 0.271 4.452 4.120 -0.071 -0.104 0.271 75 V C -0.963 175.032 176.094 -0.164 0.000 1.032 75 V CA -1.595 60.695 62.300 -0.017 0.000 0.806 75 V CB -0.193 31.706 31.823 0.126 0.000 1.052 75 V HN 0.163 8.453 8.190 0.166 0.000 0.449 76 V N 9.101 128.913 119.914 -0.170 0.000 2.313 76 V HA 0.079 4.173 4.120 -0.042 0.000 0.252 76 V C -1.984 173.942 176.094 -0.281 0.000 1.112 76 V CA -0.842 61.375 62.300 -0.139 0.000 0.984 76 V CB -0.769 31.025 31.823 -0.048 0.000 1.157 76 V HN -0.124 7.981 8.190 -0.142 0.000 0.493 77 S N 7.039 122.489 115.700 -0.416 0.000 2.568 77 S HA 0.396 4.648 4.470 -0.364 0.000 0.293 77 S C 0.286 174.882 174.600 -0.007 0.000 1.089 77 S CA -1.562 56.406 58.200 -0.387 0.000 0.945 77 S CB 3.297 66.062 63.200 -0.724 0.000 1.077 77 S HN -0.665 7.411 8.310 -0.389 0.000 0.485 78 D N 3.657 124.042 120.400 -0.024 0.000 2.160 78 D HA -0.377 4.298 4.640 0.057 0.000 0.189 78 D C 1.050 177.457 176.300 0.179 0.000 1.003 78 D CA 4.545 58.586 54.000 0.068 0.000 0.846 78 D CB -0.023 40.795 40.800 0.030 0.000 0.949 78 D HN 0.522 8.795 8.370 -0.162 0.000 0.446 79 D N -3.110 117.461 120.400 0.286 0.000 2.378 79 D HA -0.153 4.588 4.640 0.168 0.000 0.222 79 D C 0.990 177.459 176.300 0.282 0.000 0.980 79 D CA 2.484 56.646 54.000 0.270 0.000 0.907 79 D CB -0.146 40.817 40.800 0.272 0.000 0.899 79 D HN 0.367 8.921 8.370 0.307 0.000 0.527 80 Y N -3.395 116.965 120.300 0.100 0.000 2.436 80 Y HA -0.104 4.516 4.550 0.117 0.000 0.288 80 Y C 1.672 177.625 175.900 0.088 0.000 1.112 80 Y CA 1.059 59.224 58.100 0.108 0.000 1.220 80 Y CB 0.417 38.952 38.460 0.124 0.000 1.073 80 Y HN -0.191 8.239 8.280 0.626 0.226 0.552 81 L N -1.579 119.789 121.223 0.242 0.000 2.179 81 L HA -0.211 4.220 4.340 0.151 0.000 0.208 81 L C 1.230 178.164 176.870 0.108 0.000 1.096 81 L CA 1.920 56.849 54.840 0.149 0.000 0.779 81 L CB -0.008 42.119 42.059 0.114 0.000 0.922 81 L HN -0.320 7.968 8.230 0.255 0.094 0.443 82 Q N -3.801 116.061 119.800 0.104 0.000 2.368 82 Q HA -0.278 4.097 4.340 0.057 0.000 0.210 82 Q C 0.206 176.241 176.000 0.059 0.000 0.982 82 Q CA 1.356 57.201 55.803 0.071 0.000 0.884 82 Q CB -0.025 28.753 28.738 0.068 0.000 0.933 82 Q HN -0.659 7.689 8.270 0.129 0.000 0.460 83 S N -0.654 115.088 115.700 0.070 0.000 2.651 83 S HA 0.125 4.619 4.470 0.040 0.000 0.291 83 S C 0.842 175.483 174.600 0.068 0.000 1.141 83 S CA -2.210 56.022 58.200 0.054 0.000 1.027 83 S CB 1.046 64.269 63.200 0.038 0.000 1.043 83 S HN -0.810 7.501 8.310 0.093 0.054 0.530 84 K N 4.714 125.147 120.400 0.055 0.000 2.288 84 K HA -0.070 4.295 4.320 0.075 0.000 0.201 84 K C 1.024 177.684 176.600 0.100 0.000 1.048 84 K CA 2.081 58.409 56.287 0.068 0.000 0.956 84 K CB -0.469 32.056 32.500 0.042 0.000 0.746 84 K HN 0.531 8.804 8.250 0.039 0.000 0.461 85 E N -0.051 120.204 120.200 0.091 0.000 2.171 85 E HA -0.274 4.148 4.350 0.121 0.000 0.197 85 E C 2.070 178.779 176.600 0.181 0.000 0.997 85 E CA 3.049 59.524 56.400 0.124 0.000 0.810 85 E CB -0.480 29.279 29.700 0.097 0.000 0.738 85 E HN -0.454 7.908 8.360 0.066 0.038 0.467 86 C N -2.367 117.030 119.300 0.163 0.000 2.467 86 C HA -0.122 4.451 4.460 0.188 0.000 0.279 86 C C 1.195 176.277 174.990 0.153 0.000 1.347 86 C CA 3.137 62.258 59.018 0.172 0.000 1.748 86 C CB -0.772 27.074 27.740 0.176 0.000 1.977 86 C HN -0.499 7.788 8.230 0.138 0.026 0.501 87 D N 0.978 121.465 120.400 0.147 0.000 2.144 87 D HA -0.255 4.448 4.640 0.105 0.000 0.199 87 D C 2.253 178.656 176.300 0.171 0.000 0.984 87 D CA 4.149 58.230 54.000 0.134 0.000 0.834 87 D CB -0.219 40.652 40.800 0.118 0.000 0.955 87 D HN -0.744 7.594 8.370 0.139 0.116 0.465 88 F N 0.551 120.529 119.950 0.046 0.000 2.163 88 F HA -0.247 4.299 4.527 0.032 0.000 0.297 88 F C 1.492 177.334 175.800 0.071 0.000 1.094 88 F CA 3.047 61.068 58.000 0.035 0.000 1.290 88 F CB 0.385 39.384 39.000 -0.001 0.000 1.017 88 F HN -0.401 8.077 8.300 0.313 0.009 0.483 89 Q N -0.946 118.926 119.800 0.120 0.000 2.124 89 Q HA -0.402 3.950 4.340 0.019 0.000 0.202 89 Q C 2.296 178.315 176.000 0.031 0.000 0.977 89 Q CA 3.473 59.316 55.803 0.067 0.000 0.850 89 Q CB -0.096 28.729 28.738 0.146 0.000 0.901 89 Q HN -0.464 7.884 8.270 0.237 0.065 0.429 90 T N 2.705 117.285 114.554 0.042 0.000 2.612 90 T HA -0.399 3.960 4.350 0.015 0.000 0.259 90 T C 1.810 176.499 174.700 -0.019 0.000 1.065 90 T CA 4.971 67.085 62.100 0.022 0.000 1.167 90 T CB -0.183 68.715 68.868 0.050 0.000 0.863 90 T HN 0.326 8.406 8.240 0.077 0.206 0.407 91 K N 1.023 121.413 120.400 -0.016 0.000 2.228 91 K HA -0.311 4.000 4.320 -0.015 0.000 0.205 91 K C 1.813 178.390 176.600 -0.038 0.000 1.045 91 K CA 3.203 59.473 56.287 -0.028 0.000 0.931 91 K CB -0.787 31.704 32.500 -0.015 0.000 0.727 91 K HN -0.277 7.977 8.250 0.007 0.000 0.458 92 F N -3.074 116.700 119.950 -0.293 0.000 2.530 92 F HA 0.040 4.404 4.527 -0.271 0.000 0.292 92 F C 0.286 175.953 175.800 -0.222 0.000 1.109 92 F CA 1.169 58.984 58.000 -0.309 0.000 1.450 92 F CB 0.613 39.331 39.000 -0.469 0.000 1.114 92 F HN -0.449 7.689 8.300 -0.053 0.130 0.560 93 A N -1.794 120.942 122.820 -0.140 0.000 2.044 93 A HA -0.158 4.005 4.320 -0.263 0.000 0.213 93 A C 0.712 178.129 177.584 -0.277 0.000 1.169 93 A CA 1.737 53.657 52.037 -0.195 0.000 0.724 93 A CB 0.229 19.180 19.000 -0.081 0.000 0.840 93 A HN -0.087 7.800 8.150 -0.059 0.228 0.463 94 L N -7.128 113.957 121.223 -0.231 0.000 2.102 94 L HA 0.157 4.189 4.340 -0.513 0.000 0.202 94 L C 0.659 177.337 176.870 -0.320 0.000 1.076 94 L CA 1.761 56.422 54.840 -0.300 0.000 0.761 94 L CB 0.387 42.401 42.059 -0.075 0.000 0.921 94 L HN 0.389 8.410 8.230 -0.149 0.121 0.444 95 S N 0.111 115.695 115.700 -0.194 0.000 2.560 95 S HA 0.127 4.529 4.470 -0.113 0.000 0.227 95 S C 0.293 174.755 174.600 -0.231 0.000 1.280 95 S CA -1.114 56.998 58.200 -0.146 0.000 1.260 95 S CB -0.499 62.663 63.200 -0.063 0.000 1.002 95 S HN -0.542 7.670 8.310 -0.163 0.000 0.509 96 L N -0.828 120.200 121.223 -0.325 0.000 2.046 96 L HA 0.163 4.168 4.340 -0.625 -0.040 0.203 96 L C 0.762 177.463 176.870 -0.281 0.000 1.111 96 L CA 1.644 56.221 54.840 -0.439 0.000 0.769 96 L CB -0.120 41.659 42.059 -0.467 0.000 0.914 96 L HN -0.794 7.171 8.230 -0.331 0.066 0.448 97 S N -3.905 111.675 115.700 -0.200 0.000 2.632 97 S HA 0.282 4.687 4.470 -0.109 0.000 0.289 97 S C -2.093 172.470 174.600 -0.062 0.000 1.115 97 S CA -2.313 55.816 58.200 -0.118 0.000 0.889 97 S CB 1.729 64.865 63.200 -0.108 0.000 1.116 97 S HN -0.671 7.513 8.310 -0.210 0.000 0.486 98 P HA 0.033 4.459 4.420 0.010 0.000 0.249 98 P C -0.405 176.897 177.300 0.004 0.000 1.737 98 P CA -0.363 62.734 63.100 -0.005 0.000 1.128 98 P CB -1.368 30.328 31.700 -0.007 0.000 1.942 99 G N 2.234 111.046 108.800 0.021 0.000 2.245 99 G HA2 -0.163 3.822 3.960 0.042 0.000 0.116 99 G HA3 -0.163 3.804 3.960 0.012 0.000 0.116 99 G C -0.950 173.961 174.900 0.018 0.000 1.054 99 G CA -0.066 45.049 45.100 0.025 0.000 0.728 99 G HN -0.052 8.228 8.290 0.037 0.032 0.483 100 A N -1.259 121.570 122.820 0.014 0.000 3.045 100 A HA 0.318 4.637 4.320 -0.002 0.000 0.244 100 A C -1.449 176.115 177.584 -0.034 0.000 0.917 100 A CA 0.019 52.044 52.037 -0.020 0.000 1.075 100 A CB 0.121 19.078 19.000 -0.071 0.000 1.202 100 A HN -0.426 7.742 8.150 0.030 0.000 0.486 101 H N -1.335 117.713 119.070 -0.036 0.000 2.403 101 H HA -0.133 4.400 4.556 -0.038 0.000 0.298 101 H C 0.067 175.382 175.328 -0.020 0.000 1.059 101 H CA 2.320 58.351 56.048 -0.028 0.000 1.363 101 H CB 0.852 30.605 29.762 -0.014 0.000 1.410 101 H HN 0.025 8.405 8.280 0.166 0.000 0.528 102 Q N -5.664 114.199 119.800 0.105 0.000 1.986 102 Q HA 0.141 4.669 4.340 0.032 -0.169 0.225 102 Q C -1.184 174.833 176.000 0.029 0.000 0.836 102 Q CA -0.592 55.242 55.803 0.052 0.000 1.008 102 Q CB 0.565 29.337 28.738 0.056 0.000 1.253 102 Q HN -0.261 8.075 8.270 0.110 0.000 0.415 103 K N -0.894 119.520 120.400 0.022 0.000 2.276 103 K HA -0.081 4.248 4.320 0.015 0.000 0.198 103 K C 0.576 177.181 176.600 0.007 0.000 1.052 103 K CA 1.221 57.516 56.287 0.014 0.000 0.984 103 K CB 0.174 32.682 32.500 0.012 0.000 0.836 103 K HN 0.054 8.318 8.250 0.023 0.000 0.490 104 R N -5.519 114.980 120.500 -0.001 0.000 2.276 104 R HA 0.041 4.386 4.340 0.008 0.000 0.195 104 R C -0.510 175.792 176.300 0.003 0.000 0.908 104 R CA 0.153 56.253 56.100 -0.001 0.000 1.083 104 R CB 1.141 31.433 30.300 -0.014 0.000 1.182 104 R HN -0.304 7.962 8.270 -0.007 0.000 0.608 105 L N -3.794 117.425 121.223 -0.007 0.000 2.343 105 L HA 0.885 5.450 4.340 0.016 -0.216 0.275 105 L C -1.264 175.609 176.870 0.006 0.000 1.056 105 L CA -1.126 53.715 54.840 0.001 0.000 0.804 105 L CB 2.249 44.296 42.059 -0.020 0.000 1.203 105 L HN -0.575 7.645 8.230 -0.017 0.000 0.440 106 I N -6.070 114.507 120.570 0.011 0.000 2.512 106 I HA 0.620 4.788 4.170 -0.004 0.000 0.287 106 I C -2.543 173.568 176.117 -0.010 0.000 1.069 106 I CA -3.737 57.563 61.300 -0.000 0.000 1.056 106 I CB 2.049 40.052 38.000 0.004 0.000 1.229 106 I HN 0.102 8.324 8.210 0.020 0.000 0.429 107 P HA 0.387 4.869 4.420 -0.023 -0.076 0.275 107 P C -1.448 175.794 177.300 -0.097 0.000 1.228 107 P CA -0.729 62.344 63.100 -0.046 0.000 0.786 107 P CB 0.841 32.513 31.700 -0.046 0.000 0.927 108 I N -0.634 119.866 120.570 -0.116 0.000 3.093 108 I HA 0.276 4.408 4.170 -0.243 -0.108 0.308 108 I C -1.985 173.997 176.117 -0.225 0.000 1.303 108 I CA -1.032 60.160 61.300 -0.180 0.000 0.975 108 I CB 4.782 42.712 38.000 -0.117 0.000 1.286 108 I HN 0.257 8.334 8.210 -0.092 0.078 0.459 109 K N -0.022 120.196 120.400 -0.303 0.000 2.597 109 K HA 0.470 4.629 4.320 -0.268 0.000 0.282 109 K C -1.614 174.764 176.600 -0.370 0.000 0.975 109 K CA -0.830 55.254 56.287 -0.339 0.000 0.867 109 K CB 2.375 34.622 32.500 -0.422 0.000 1.465 109 K HN 0.335 8.360 8.250 -0.374 0.000 0.417 110 Y N -3.633 116.538 120.300 -0.215 0.000 2.490 110 Y HA 0.095 4.499 4.550 -0.245 0.000 0.281 110 Y C -1.423 174.469 175.900 -0.014 0.000 1.174 110 Y CA 0.122 58.169 58.100 -0.089 0.000 1.295 110 Y CB -0.017 38.301 38.460 -0.237 0.000 1.062 110 Y HN 0.527 8.624 8.280 -0.306 0.000 0.522 111 K N -6.861 113.248 120.400 -0.485 0.000 2.870 111 K HA 0.131 4.374 4.320 -0.148 -0.012 0.290 111 K C -2.041 174.357 176.600 -0.338 0.000 1.070 111 K CA -1.608 54.489 56.287 -0.317 0.000 0.843 111 K CB 1.256 33.602 32.500 -0.257 0.000 1.475 111 K HN -0.936 6.860 8.250 -0.620 0.082 0.359 112 A N -0.058 122.645 122.820 -0.196 0.000 2.462 112 A HA 0.028 4.311 4.320 -0.165 -0.062 0.243 112 A C 0.069 177.569 177.584 -0.140 0.000 1.076 112 A CA 0.479 52.426 52.037 -0.150 0.000 0.773 112 A CB 0.458 19.408 19.000 -0.084 0.000 1.010 112 A HN 0.235 8.303 8.150 -0.137 0.000 0.493 113 M N 0.558 120.099 119.600 -0.098 0.000 2.143 113 M HA -0.092 4.408 4.480 -0.083 -0.071 0.348 113 M C 0.109 176.415 176.300 0.009 0.000 1.375 113 M CA 0.395 55.666 55.300 -0.048 0.000 1.124 113 M CB 0.083 32.681 32.600 -0.003 0.000 1.669 113 M HN 0.012 8.249 8.290 -0.089 0.000 0.469 114 K N 4.889 125.291 120.400 0.004 0.000 2.439 114 K HA -0.154 4.179 4.320 0.023 0.000 0.197 114 K C -0.201 176.421 176.600 0.036 0.000 1.041 114 K CA 1.431 57.730 56.287 0.021 0.000 0.970 114 K CB 0.137 32.646 32.500 0.013 0.000 0.773 114 K HN 0.478 8.936 8.250 -0.013 -0.215 0.479 115 K N -1.425 119.000 120.400 0.043 0.000 2.531 115 K HA 0.155 4.488 4.320 0.022 0.000 0.265 115 K C -0.708 175.919 176.600 0.045 0.000 1.045 115 K CA -1.242 55.065 56.287 0.034 0.000 1.040 115 K CB 0.304 32.818 32.500 0.025 0.000 1.436 115 K HN -0.604 7.872 8.250 0.042 -0.202 0.571 116 E N -1.029 119.154 120.200 -0.030 0.000 2.374 116 E HA -0.004 4.188 4.350 -0.264 0.000 0.260 116 E C -1.307 175.252 176.600 -0.068 0.000 1.101 116 E CA -0.336 55.958 56.400 -0.178 0.000 0.907 116 E CB 0.383 29.931 29.700 -0.253 0.000 1.014 116 E HN -0.048 8.292 8.360 -0.034 0.000 0.427 117 F N -1.936 118.020 119.950 0.011 0.000 2.458 117 F HA 0.297 4.831 4.527 0.012 0.000 0.330 117 F C -1.640 174.175 175.800 0.026 0.000 1.082 117 F CA -4.071 53.938 58.000 0.016 0.000 0.995 117 F CB -0.691 38.319 39.000 0.017 0.000 1.170 117 F HN -0.210 7.260 8.300 -1.384 0.000 0.478 118 P HA 0.033 4.488 4.420 0.059 0.000 0.281 118 P C -0.392 177.002 177.300 0.157 0.000 1.249 118 P CA -0.798 62.371 63.100 0.115 0.000 0.810 118 P CB 1.100 32.862 31.700 0.103 0.000 1.008 119 S N 1.908 117.678 115.700 0.117 0.000 4.027 119 S HA -0.021 4.555 4.470 0.176 0.000 0.188 119 S C -0.575 174.114 174.600 0.150 0.000 1.230 119 S CA 1.537 59.823 58.200 0.143 0.000 0.920 119 S CB -1.407 61.861 63.200 0.113 0.000 1.577 119 S HN 0.350 8.708 8.310 0.080 0.000 0.445 120 I N -0.514 120.149 120.570 0.154 0.000 4.505 120 I HA 0.130 4.353 4.170 0.089 0.000 0.294 120 I C -0.539 175.652 176.117 0.124 0.000 1.144 120 I CA 0.162 61.529 61.300 0.112 0.000 1.325 120 I CB 2.728 40.769 38.000 0.068 0.000 1.663 120 I HN 0.490 8.749 8.210 0.177 0.057 0.454 121 L N -3.778 117.517 121.223 0.120 0.000 3.218 121 L HA 0.477 4.859 4.340 0.070 0.000 0.279 121 L C 0.648 177.569 176.870 0.085 0.000 1.287 121 L CA -1.191 53.696 54.840 0.077 0.000 1.024 121 L CB -0.597 41.477 42.059 0.024 0.000 1.409 121 L HN -0.560 7.757 8.230 0.144 0.000 0.580 122 R N -0.983 119.607 120.500 0.150 0.000 2.165 122 R HA -0.374 4.074 4.340 0.180 0.000 0.254 122 R C -0.160 176.234 176.300 0.156 0.000 1.153 122 R CA 2.641 58.831 56.100 0.150 0.000 0.971 122 R CB -0.289 30.112 30.300 0.168 0.000 0.878 122 R HN 0.021 8.330 8.270 0.175 0.066 0.449 123 F N -4.645 115.261 119.950 -0.073 0.000 2.545 123 F HA -0.011 4.437 4.527 -0.132 0.000 0.332 123 F C -1.296 174.472 175.800 -0.052 0.000 1.264 123 F CA -1.147 56.799 58.000 -0.090 0.000 0.955 123 F CB 0.681 39.633 39.000 -0.080 0.000 1.487 123 F HN -0.424 7.966 8.300 0.171 0.013 0.489 124 I N -5.978 114.581 120.570 -0.018 0.000 3.468 124 I HA 0.325 4.595 4.170 -0.052 -0.131 0.299 124 I C -0.434 175.611 176.117 -0.121 0.000 1.141 124 I CA -1.866 59.403 61.300 -0.051 0.000 0.950 124 I CB 1.614 39.624 38.000 0.017 0.000 1.522 124 I HN -0.765 7.462 8.210 0.028 0.000 0.699 125 T N 2.600 117.105 114.554 -0.081 0.000 2.761 125 T HA -0.212 4.077 4.350 -0.102 0.000 0.262 125 T C -1.068 173.575 174.700 -0.096 0.000 0.968 125 T CA 1.804 63.857 62.100 -0.079 0.000 1.235 125 T CB -1.009 67.841 68.868 -0.030 0.000 0.925 125 T HN 0.121 8.332 8.240 -0.047 0.000 0.545 126 V N 6.003 125.829 119.914 -0.147 0.000 2.513 126 V HA 0.218 4.443 4.120 -0.165 -0.204 0.299 126 V C -0.963 174.958 176.094 -0.289 0.000 1.035 126 V CA -2.828 59.358 62.300 -0.189 0.000 0.889 126 V CB 2.181 33.889 31.823 -0.191 0.000 0.988 126 V HN -0.141 7.949 8.190 -0.167 0.000 0.440 127 C N 9.918 128.981 119.300 -0.395 0.000 2.258 127 C HA 0.276 4.100 4.460 -1.059 0.000 0.321 127 C C -2.070 172.498 174.990 -0.704 0.000 1.168 127 C CA -1.915 56.649 59.018 -0.758 0.000 1.531 127 C CB -0.544 26.768 27.740 -0.713 0.000 2.095 127 C HN 0.123 8.168 8.230 -0.307 0.000 0.449 128 D N 7.849 127.863 120.400 -0.644 0.000 2.481 128 D HA 0.417 4.900 4.640 -0.600 -0.203 0.244 128 D C -0.726 175.352 176.300 -0.369 0.000 1.057 128 D CA -1.956 51.746 54.000 -0.497 0.000 0.848 128 D CB 3.815 44.433 40.800 -0.303 0.000 1.388 128 D HN 0.061 8.053 8.370 -0.631 0.000 0.475 129 Y N 3.011 123.217 120.300 -0.156 0.000 2.517 129 Y HA -0.002 4.496 4.550 -0.087 0.000 0.341 129 Y C 0.290 176.156 175.900 -0.058 0.000 1.247 129 Y CA -0.792 57.254 58.100 -0.090 0.000 1.774 129 Y CB -2.314 36.115 38.460 -0.050 0.000 1.641 129 Y HN 0.508 8.520 8.280 -0.446 0.000 0.457 130 T N 2.760 117.377 114.554 0.106 0.000 3.031 130 T HA 0.047 4.424 4.350 0.044 0.000 0.254 130 T C 0.138 174.881 174.700 0.072 0.000 1.060 130 T CA 0.662 62.802 62.100 0.067 0.000 1.135 130 T CB 0.345 69.244 68.868 0.053 0.000 0.896 130 T HN 0.059 8.346 8.240 0.117 0.023 0.472 131 N N -0.729 118.029 118.700 0.096 0.000 2.605 131 N HA 0.435 5.194 4.740 0.031 0.000 0.265 131 N C -2.358 173.177 175.510 0.040 0.000 1.625 131 N CA -0.959 52.124 53.050 0.056 0.000 0.862 131 N CB 0.032 38.549 38.487 0.050 0.000 1.415 131 N HN -0.238 8.229 8.380 0.145 0.000 0.513 132 P HA -0.361 4.103 4.420 -0.009 -0.049 0.218 132 P C 1.004 178.216 177.300 -0.147 0.000 1.150 132 P CA 2.449 65.502 63.100 -0.078 0.000 0.841 132 P CB 0.070 31.620 31.700 -0.251 0.000 0.784 133 C N -5.352 113.884 119.300 -0.106 0.000 2.392 133 C HA -0.330 4.052 4.460 -0.130 0.000 0.276 133 C C 1.374 176.292 174.990 -0.119 0.000 1.212 133 C CA 2.716 61.671 59.018 -0.105 0.000 1.791 133 C CB -0.111 27.595 27.740 -0.056 0.000 2.063 133 C HN 0.110 8.259 8.230 -0.074 0.036 0.481 134 T N -2.619 111.890 114.554 -0.075 0.000 2.989 134 T HA 0.029 4.338 4.350 -0.070 0.000 0.250 134 T C 0.759 175.444 174.700 -0.025 0.000 0.981 134 T CA 1.833 63.913 62.100 -0.032 0.000 0.980 134 T CB 0.768 69.668 68.868 0.053 0.000 1.133 134 T HN 0.069 8.160 8.240 -0.042 0.124 0.489 135 K N 2.342 122.741 120.400 -0.002 0.000 2.525 135 K HA -0.131 4.192 4.320 0.006 0.000 0.192 135 K C 1.556 178.157 176.600 0.001 0.000 1.029 135 K CA 1.888 58.200 56.287 0.043 0.000 1.029 135 K CB -0.498 32.140 32.500 0.230 0.000 0.814 135 K HN 0.470 8.616 8.250 0.008 0.109 0.503 136 S N 1.686 117.252 115.700 -0.224 0.000 2.428 136 S HA -0.325 3.911 4.470 -0.390 0.000 0.240 136 S C 1.530 175.968 174.600 -0.271 0.000 1.036 136 S CA 4.278 62.243 58.200 -0.391 0.000 1.009 136 S CB -0.278 62.593 63.200 -0.548 0.000 0.803 136 S HN 0.328 8.337 8.310 -0.254 0.148 0.486 137 W N 0.696 121.977 121.300 -0.032 0.000 2.424 137 W HA -0.262 4.441 4.660 0.071 0.000 0.264 137 W C 2.456 178.997 176.519 0.036 0.000 1.229 137 W CA 1.604 58.946 57.345 -0.005 0.000 1.208 137 W CB -0.993 28.415 29.460 -0.086 0.000 1.127 137 W HN -0.681 7.209 8.180 -0.414 0.042 0.588 138 F N 0.481 120.519 119.950 0.146 0.000 2.184 138 F HA -0.509 4.084 4.527 0.110 0.000 0.301 138 F C 1.523 177.427 175.800 0.174 0.000 1.076 138 F CA 3.727 61.783 58.000 0.092 0.000 1.295 138 F CB -0.800 38.192 39.000 -0.014 0.000 1.026 138 F HN 0.731 8.941 8.300 0.155 0.183 0.494 139 W N -2.608 118.867 121.300 0.292 0.000 2.342 139 W HA -0.283 4.476 4.660 0.165 0.000 0.297 139 W C 2.565 179.168 176.519 0.139 0.000 1.213 139 W CA 2.420 59.873 57.345 0.179 0.000 1.251 139 W CB -0.762 28.771 29.460 0.122 0.000 1.136 139 W HN -0.298 8.038 8.180 0.313 0.032 0.526 140 T N 0.906 115.691 114.554 0.385 0.000 2.896 140 T HA -0.232 4.222 4.350 0.174 0.000 0.263 140 T C 2.163 176.947 174.700 0.141 0.000 1.050 140 T CA 3.962 66.194 62.100 0.220 0.000 1.140 140 T CB -0.513 68.483 68.868 0.213 0.000 0.877 140 T HN 0.324 8.685 8.240 0.430 0.137 0.457 141 R N 1.933 122.536 120.500 0.172 0.000 2.083 141 R HA -0.306 4.067 4.340 0.056 0.000 0.237 141 R C 2.583 178.962 176.300 0.131 0.000 1.137 141 R CA 3.567 59.742 56.100 0.125 0.000 0.951 141 R CB -0.290 30.105 30.300 0.159 0.000 0.851 141 R HN -0.635 7.686 8.270 0.228 0.085 0.434 142 L N -2.038 119.296 121.223 0.186 0.000 2.179 142 L HA -0.176 4.231 4.340 0.112 0.000 0.208 142 L C 1.188 178.117 176.870 0.097 0.000 1.096 142 L CA 2.203 57.127 54.840 0.140 0.000 0.779 142 L CB -0.262 41.895 42.059 0.165 0.000 0.922 142 L HN -0.228 8.157 8.230 0.258 0.000 0.443 143 A N -1.677 121.205 122.820 0.103 0.000 1.969 143 A HA -0.316 4.033 4.320 0.049 0.000 0.218 143 A C 1.608 179.200 177.584 0.014 0.000 1.169 143 A CA 3.120 55.190 52.037 0.056 0.000 0.635 143 A CB -0.392 18.643 19.000 0.058 0.000 0.810 143 A HN -0.389 7.769 8.150 0.150 0.082 0.445 144 K N -3.511 116.880 120.400 -0.016 0.000 2.262 144 K HA -0.070 4.170 4.320 -0.132 0.000 0.200 144 K C 0.827 177.424 176.600 -0.005 0.000 1.049 144 K CA 2.117 58.358 56.287 -0.077 0.000 0.979 144 K CB 0.006 32.426 32.500 -0.134 0.000 0.773 144 K HN 0.234 8.377 8.250 0.015 0.116 0.474 145 A N -1.669 121.165 122.820 0.023 0.000 2.123 145 A HA -0.010 4.326 4.320 0.027 0.000 0.214 145 A C 1.496 179.104 177.584 0.039 0.000 1.152 145 A CA 2.286 54.343 52.037 0.033 0.000 0.728 145 A CB -0.344 18.682 19.000 0.042 0.000 0.814 145 A HN -0.375 7.695 8.150 0.034 0.100 0.464 146 L N -5.514 115.734 121.223 0.041 0.000 2.307 146 L HA -0.068 4.294 4.340 0.035 0.000 0.211 146 L C -0.299 176.599 176.870 0.047 0.000 1.099 146 L CA 1.310 56.172 54.840 0.037 0.000 0.816 146 L CB 0.740 42.813 42.059 0.024 0.000 0.952 146 L HN -0.570 7.645 8.230 0.041 0.039 0.455 147 S N -3.176 112.567 115.700 0.073 0.000 2.617 147 S HA 0.158 4.814 4.470 0.082 -0.137 0.237 147 S C 0.139 174.840 174.600 0.168 0.000 1.142 147 S CA -1.566 56.703 58.200 0.114 0.000 1.167 147 S CB 0.352 63.642 63.200 0.150 0.000 1.068 147 S HN -0.822 7.528 8.310 0.068 0.000 0.470 148 L N -0.298 120.991 121.223 0.109 0.000 1.994 148 L HA 0.035 4.507 4.340 0.125 -0.057 0.208 148 L C -0.529 176.420 176.870 0.132 0.000 1.071 148 L CA 2.638 57.546 54.840 0.112 0.000 0.745 148 L CB -2.271 39.825 42.059 0.062 0.000 0.892 148 L HN 0.129 8.405 8.230 0.077 0.000 0.431 149 P HA 0.000 4.454 4.420 0.056 0.000 0.216 149 P CA 0.000 63.135 63.100 0.058 0.000 0.800 149 P CB 0.000 31.723 31.700 0.038 0.000 0.726