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 2kzn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAYNKEEKIK SLNRMQYEVT QNNGTEPPFQ NEYWDHKEEG LYVDIVSGKP DATA SEQUENCE LFTSKDKFDS QCGWPSFTKP IEEEVEEKLD TSHGMIRTEV RSRTADSHLG DATA SEQUENCE HVFNDGPGPN GLRYCINSAA LRFVPKHKLK EEGYESYLHL FNKLEHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.502 4.480 0.037 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.323 55.300 0.039 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 A N 5.565 128.425 122.820 0.066 0.000 2.280 2 A HA 0.207 4.579 4.320 0.087 0.000 0.268 2 A C -2.143 175.542 177.584 0.168 0.000 1.111 2 A CA -0.215 51.875 52.037 0.089 0.000 0.814 2 A CB 0.613 19.645 19.000 0.054 0.000 1.093 2 A HN 0.299 8.480 8.150 0.053 0.000 0.498 3 Y N 0.520 120.823 120.300 0.004 0.000 2.274 3 Y HA 0.210 4.940 4.550 0.005 -0.177 0.323 3 Y C -1.882 174.019 175.900 0.003 0.000 1.171 3 Y CA 0.053 58.155 58.100 0.005 0.000 1.163 3 Y CB 1.530 39.995 38.460 0.008 0.000 1.183 3 Y HN 0.292 8.664 8.280 0.154 0.000 0.424 4 N N 5.771 124.269 118.700 -0.336 0.000 2.563 4 N HA 0.425 5.044 4.740 -0.202 0.000 0.288 4 N C -0.524 174.713 175.510 -0.455 0.000 1.246 4 N CA -1.123 51.752 53.050 -0.293 0.000 0.946 4 N CB 2.189 40.586 38.487 -0.150 0.000 1.213 4 N HN -0.265 8.151 8.380 -0.301 -0.216 0.578 5 K N -0.674 119.569 120.400 -0.261 0.000 2.283 5 K HA -0.293 3.873 4.320 -0.256 0.000 0.202 5 K C 1.569 178.062 176.600 -0.178 0.000 1.048 5 K CA 2.861 59.021 56.287 -0.211 0.000 0.948 5 K CB -0.068 32.363 32.500 -0.115 0.000 0.742 5 K HN 0.446 8.589 8.250 -0.178 0.000 0.458 6 E N 1.291 121.397 120.200 -0.157 0.000 2.031 6 E HA -0.233 4.067 4.350 -0.083 0.000 0.193 6 E C 1.934 178.460 176.600 -0.123 0.000 0.994 6 E CA 3.040 59.374 56.400 -0.111 0.000 0.800 6 E CB -0.535 29.115 29.700 -0.083 0.000 0.752 6 E HN 0.538 8.780 8.360 -0.155 0.025 0.447 7 E N -1.542 118.550 120.200 -0.180 0.000 2.268 7 E HA -0.313 3.999 4.350 -0.063 0.000 0.195 7 E C 2.118 178.627 176.600 -0.150 0.000 0.995 7 E CA 2.286 58.600 56.400 -0.144 0.000 0.836 7 E CB -0.475 29.146 29.700 -0.132 0.000 0.763 7 E HN 0.292 8.523 8.360 -0.215 0.000 0.491 8 K N 0.690 120.885 120.400 -0.343 0.000 1.985 8 K HA -0.261 4.091 4.320 0.053 0.000 0.210 8 K C 2.105 178.698 176.600 -0.012 0.000 1.047 8 K CA 3.178 59.370 56.287 -0.158 0.000 0.932 8 K CB 0.051 32.425 32.500 -0.210 0.000 0.716 8 K HN -0.314 7.547 8.250 -0.454 0.117 0.439 9 I N -1.605 118.934 120.570 -0.051 0.000 2.315 9 I HA -0.354 3.807 4.170 -0.015 0.000 0.248 9 I C 1.902 178.009 176.117 -0.015 0.000 1.117 9 I CA 1.717 63.002 61.300 -0.026 0.000 1.404 9 I CB -1.154 36.826 38.000 -0.033 0.000 1.071 9 I HN -0.442 7.711 8.210 -0.094 0.000 0.419 10 K N 0.697 121.086 120.400 -0.017 0.000 2.002 10 K HA -0.421 3.894 4.320 -0.008 0.000 0.209 10 K C 2.456 179.065 176.600 0.015 0.000 1.048 10 K CA 4.040 60.325 56.287 -0.005 0.000 0.930 10 K CB -0.183 32.311 32.500 -0.009 0.000 0.714 10 K HN 0.067 8.296 8.250 -0.036 0.000 0.438 11 S N -0.250 115.475 115.700 0.041 0.000 2.368 11 S HA -0.274 4.226 4.470 0.050 0.000 0.224 11 S C 2.087 176.714 174.600 0.045 0.000 1.029 11 S CA 3.329 61.566 58.200 0.061 0.000 0.988 11 S CB 0.087 63.355 63.200 0.115 0.000 0.838 11 S HN -0.571 7.766 8.310 0.046 0.000 0.462 12 L N 2.201 123.448 121.223 0.040 0.000 1.990 12 L HA -0.384 3.965 4.340 0.014 0.000 0.213 12 L C 0.685 177.540 176.870 -0.025 0.000 1.072 12 L CA 3.224 58.070 54.840 0.010 0.000 0.755 12 L CB -0.059 42.003 42.059 0.005 0.000 0.889 12 L HN -0.148 8.115 8.230 0.056 0.000 0.432 13 N N -3.115 115.567 118.700 -0.029 0.000 2.453 13 N HA -0.362 4.289 4.740 -0.148 0.000 0.183 13 N C 1.971 177.503 175.510 0.036 0.000 1.041 13 N CA 2.712 55.735 53.050 -0.045 0.000 0.900 13 N CB 0.012 38.490 38.487 -0.016 0.000 0.961 13 N HN -0.069 8.303 8.380 -0.014 0.000 0.443 14 R N -0.237 120.291 120.500 0.047 0.000 2.070 14 R HA -0.341 4.069 4.340 0.117 0.000 0.233 14 R C 1.965 178.346 176.300 0.136 0.000 1.137 14 R CA 3.177 59.335 56.100 0.098 0.000 0.945 14 R CB -0.342 29.998 30.300 0.066 0.000 0.845 14 R HN -0.648 7.616 8.270 0.027 0.022 0.430 15 M N 0.509 120.147 119.600 0.064 0.000 2.156 15 M HA -0.270 4.443 4.480 0.067 -0.192 0.264 15 M C 1.974 178.289 176.300 0.025 0.000 1.067 15 M CA 3.104 58.431 55.300 0.044 0.000 1.131 15 M CB 0.158 32.761 32.600 0.005 0.000 1.368 15 M HN -0.316 7.910 8.290 0.037 0.086 0.416 16 Q N -2.544 117.231 119.800 -0.041 0.000 2.135 16 Q HA -0.379 3.891 4.340 -0.116 0.000 0.204 16 Q C 2.551 178.621 176.000 0.118 0.000 0.981 16 Q CA 3.035 58.752 55.803 -0.143 0.000 0.856 16 Q CB -0.680 27.679 28.738 -0.631 0.000 0.902 16 Q HN 0.041 8.274 8.270 -0.061 0.000 0.425 17 Y N 1.335 121.675 120.300 0.068 0.000 2.200 17 Y HA -0.403 4.293 4.550 0.242 0.000 0.290 17 Y C 1.345 177.306 175.900 0.102 0.000 1.137 17 Y CA 3.096 61.283 58.100 0.146 0.000 1.163 17 Y CB -0.152 38.371 38.460 0.105 0.000 0.988 17 Y HN -0.398 7.988 8.280 0.202 0.015 0.518 18 E N -1.232 118.985 120.200 0.029 0.000 2.171 18 E HA -0.432 3.849 4.350 -0.115 0.000 0.197 18 E C 2.565 179.141 176.600 -0.039 0.000 0.997 18 E CA 3.157 59.535 56.400 -0.035 0.000 0.810 18 E CB -0.343 29.389 29.700 0.054 0.000 0.738 18 E HN -0.319 8.065 8.360 0.162 0.073 0.467 19 V N -0.720 119.194 119.914 0.001 0.000 2.331 19 V HA -0.358 4.040 4.120 0.071 -0.235 0.242 19 V C 1.780 177.875 176.094 0.000 0.000 1.034 19 V CA 3.305 65.618 62.300 0.021 0.000 1.027 19 V CB 0.172 31.984 31.823 -0.019 0.000 0.667 19 V HN -0.580 7.497 8.190 0.022 0.126 0.457 20 T N 0.303 114.854 114.554 -0.006 0.000 2.720 20 T HA -0.427 3.911 4.350 -0.021 0.000 0.268 20 T C 1.139 175.788 174.700 -0.084 0.000 1.037 20 T CA 4.150 66.233 62.100 -0.028 0.000 1.144 20 T CB 0.072 68.944 68.868 0.007 0.000 0.864 20 T HN -0.285 7.986 8.240 0.053 0.000 0.444 21 Q N -1.341 118.316 119.800 -0.239 0.000 2.033 21 Q HA -0.077 4.139 4.340 -0.207 0.000 0.196 21 Q C 0.980 176.909 176.000 -0.118 0.000 0.970 21 Q CA 1.937 57.567 55.803 -0.287 0.000 0.828 21 Q CB 0.504 28.834 28.738 -0.681 0.000 0.895 21 Q HN -0.289 7.773 8.270 -0.303 0.027 0.440 22 N N -4.377 114.276 118.700 -0.080 0.000 2.205 22 N HA 0.025 4.763 4.740 -0.004 0.000 0.201 22 N C -0.576 174.971 175.510 0.062 0.000 1.128 22 N CA -0.600 52.447 53.050 -0.005 0.000 0.867 22 N CB 1.141 39.625 38.487 -0.005 0.000 0.996 22 N HN -0.704 7.612 8.380 -0.106 0.000 0.503 23 N N -3.165 115.598 118.700 0.104 0.000 2.776 23 N HA -0.310 4.715 4.740 0.271 -0.122 0.249 23 N C -0.376 175.322 175.510 0.313 0.000 1.111 23 N CA 1.245 54.439 53.050 0.239 0.000 0.711 23 N CB -1.903 36.719 38.487 0.224 0.000 1.065 23 N HN -0.209 8.151 8.380 0.063 0.058 0.556 24 G N -0.803 108.116 108.800 0.197 0.000 2.313 24 G HA2 -0.095 3.963 3.960 0.164 0.000 0.250 24 G HA3 -0.095 4.032 3.960 0.127 -0.091 0.250 24 G C -0.975 174.120 174.900 0.326 0.000 1.281 24 G CA 0.107 45.323 45.100 0.194 0.000 0.917 24 G HN -0.756 7.588 8.290 0.119 0.017 0.501 25 T N 0.756 115.496 114.554 0.311 0.000 2.856 25 T HA -0.026 4.792 4.350 0.779 0.000 0.292 25 T C -0.333 174.509 174.700 0.236 0.000 0.980 25 T CA -0.745 61.582 62.100 0.378 0.000 1.091 25 T CB 0.907 69.828 68.868 0.088 0.000 0.936 25 T HN -0.371 7.987 8.240 0.198 0.000 0.503 26 E N 7.783 128.142 120.200 0.265 0.000 2.437 26 E HA 0.025 4.463 4.350 0.147 0.000 0.263 26 E C -1.896 174.785 176.600 0.135 0.000 1.030 26 E CA -1.993 54.512 56.400 0.174 0.000 0.934 26 E CB -1.292 28.489 29.700 0.136 0.000 0.943 26 E HN 0.192 8.784 8.360 0.388 0.000 0.444 27 P HA 0.138 4.531 4.420 -0.045 0.000 0.273 27 P C -2.218 174.971 177.300 -0.186 0.000 1.250 27 P CA -1.337 61.745 63.100 -0.030 0.000 0.793 27 P CB -0.856 30.823 31.700 -0.034 0.000 1.011 28 P HA -0.113 4.226 4.420 -0.135 0.000 0.247 28 P C -1.631 175.362 177.300 -0.513 0.000 1.147 28 P CA 1.369 64.290 63.100 -0.297 0.000 0.964 28 P CB -0.875 30.677 31.700 -0.247 0.000 0.944 29 F N 1.966 121.930 119.950 0.024 0.000 2.072 29 F HA 0.071 4.734 4.527 0.227 0.000 0.284 29 F C -0.559 175.346 175.800 0.175 0.000 0.941 29 F CA 0.657 58.705 58.000 0.079 0.000 1.151 29 F CB 1.334 40.200 39.000 -0.222 0.000 1.308 29 F HN -0.547 7.776 8.300 0.037 0.000 0.677 30 Q N 2.413 122.323 119.800 0.184 0.000 2.504 30 Q HA -0.289 4.227 4.340 0.292 0.000 0.263 30 Q C -1.028 175.143 176.000 0.285 0.000 1.343 30 Q CA 1.066 57.006 55.803 0.229 0.000 0.924 30 Q CB -1.818 27.010 28.738 0.151 0.000 1.551 30 Q HN 0.172 8.510 8.270 0.113 0.000 0.520 31 N N 2.870 121.830 118.700 0.433 0.000 3.283 31 N HA 0.143 5.000 4.740 0.194 0.000 0.338 31 N C 0.312 175.978 175.510 0.259 0.000 1.517 31 N CA -1.318 51.904 53.050 0.287 0.000 0.733 31 N CB 2.696 41.332 38.487 0.247 0.000 1.797 31 N HN -0.414 8.386 8.380 0.742 0.026 0.637 32 E N -1.158 119.140 120.200 0.165 0.000 2.333 32 E HA -0.296 4.130 4.350 0.127 0.000 0.200 32 E C 0.147 176.750 176.600 0.005 0.000 1.010 32 E CA 2.618 59.091 56.400 0.121 0.000 0.841 32 E CB -0.589 29.183 29.700 0.120 0.000 0.757 32 E HN 0.626 9.075 8.360 0.148 0.000 0.508 33 Y N -2.519 117.702 120.300 -0.132 0.000 2.176 33 Y HA -0.205 4.095 4.550 -0.416 0.000 0.291 33 Y C 1.093 176.787 175.900 -0.345 0.000 1.122 33 Y CA 2.286 60.175 58.100 -0.352 0.000 1.128 33 Y CB 0.415 38.596 38.460 -0.463 0.000 1.005 33 Y HN -0.231 8.120 8.280 0.213 0.057 0.509 34 W N -3.605 117.690 121.300 -0.008 0.000 2.539 34 W HA -0.201 4.439 4.660 -0.034 0.000 0.281 34 W C -0.358 176.256 176.519 0.159 0.000 1.220 34 W CA 2.466 59.842 57.345 0.052 0.000 1.332 34 W CB 1.387 30.951 29.460 0.173 0.000 1.095 34 W HN -0.440 7.943 8.180 0.339 0.000 0.571 35 D N -5.976 114.606 120.400 0.304 0.000 2.891 35 D HA 0.155 5.198 4.640 0.672 0.000 0.312 35 D C -2.004 174.419 176.300 0.204 0.000 1.354 35 D CA -1.584 52.655 54.000 0.397 0.000 0.838 35 D CB -0.375 40.610 40.800 0.307 0.000 1.117 35 D HN -0.422 8.107 8.370 0.266 0.000 0.473 36 H N 1.146 119.946 119.070 -0.451 0.000 3.125 36 H HA -0.190 4.241 4.556 -0.283 -0.045 0.310 36 H C 0.824 176.086 175.328 -0.110 0.000 0.980 36 H CA 1.066 56.813 56.048 -0.503 0.000 1.422 36 H CB 0.835 29.913 29.762 -1.139 0.000 1.432 36 H HN -0.232 7.520 8.280 -0.778 0.062 0.577 37 K N 6.669 126.868 120.400 -0.335 0.000 2.589 37 K HA -0.106 4.276 4.320 0.104 0.000 0.192 37 K C -0.294 176.205 176.600 -0.168 0.000 1.029 37 K CA 0.161 56.373 56.287 -0.126 0.000 1.031 37 K CB -0.542 31.893 32.500 -0.108 0.000 0.821 37 K HN 0.436 8.410 8.250 -0.459 0.000 0.502 38 E N -0.452 119.549 120.200 -0.332 0.000 2.384 38 E HA -0.124 4.156 4.350 -0.118 0.000 0.266 38 E C -0.222 176.362 176.600 -0.026 0.000 1.012 38 E CA -0.608 55.711 56.400 -0.135 0.000 0.901 38 E CB 0.432 30.108 29.700 -0.041 0.000 0.967 38 E HN -0.667 7.225 8.360 -0.620 0.096 0.435 39 E N 2.021 122.228 120.200 0.011 0.000 2.568 39 E HA -0.270 4.157 4.350 0.128 0.000 0.262 39 E C -0.425 176.021 176.600 -0.256 0.000 0.961 39 E CA 0.950 57.371 56.400 0.034 0.000 0.945 39 E CB 0.422 30.246 29.700 0.206 0.000 0.924 39 E HN 0.228 8.603 8.360 0.024 0.000 0.467 40 G N 1.104 109.589 108.800 -0.524 0.000 2.564 40 G HA2 0.138 3.411 3.960 -1.145 0.000 0.139 40 G HA3 0.138 3.937 3.960 -0.531 -0.158 0.139 40 G C -2.654 171.910 174.900 -0.559 0.000 1.147 40 G CA -0.416 44.228 45.100 -0.758 0.000 1.031 40 G HN -0.017 8.126 8.290 -0.245 0.000 0.482 41 L N -1.276 119.636 121.223 -0.518 0.000 2.341 41 L HA 0.512 4.721 4.340 -0.217 0.000 0.254 41 L C -2.081 174.360 176.870 -0.715 0.000 1.040 41 L CA -1.095 53.504 54.840 -0.402 0.000 0.837 41 L CB 5.218 47.134 42.059 -0.238 0.000 1.425 41 L HN 0.145 8.032 8.230 -0.572 0.000 0.414 42 Y N -1.407 118.666 120.300 -0.379 0.000 2.332 42 Y HA 0.561 5.175 4.550 -0.244 -0.210 0.326 42 Y C -0.988 174.747 175.900 -0.275 0.000 0.978 42 Y CA -1.403 56.438 58.100 -0.432 0.000 1.205 42 Y CB 1.651 39.561 38.460 -0.917 0.000 1.131 42 Y HN 0.286 8.386 8.280 -0.299 0.000 0.462 43 V N -2.291 117.604 119.914 -0.032 0.000 2.914 43 V HA 0.649 4.915 4.120 0.074 -0.101 0.314 43 V C -1.517 174.613 176.094 0.059 0.000 1.084 43 V CA -3.502 58.815 62.300 0.029 0.000 0.963 43 V CB 3.622 35.446 31.823 0.003 0.000 1.025 43 V HN -0.097 8.068 8.190 -0.043 0.000 0.432 44 D N 3.143 123.594 120.400 0.085 0.000 2.338 44 D HA 0.235 5.192 4.640 0.065 -0.278 0.255 44 D C 1.578 177.907 176.300 0.048 0.000 1.237 44 D CA -0.836 53.209 54.000 0.076 0.000 0.883 44 D CB 0.216 41.085 40.800 0.115 0.000 1.087 44 D HN -0.459 7.973 8.370 0.103 0.000 0.485 45 I N 5.594 126.176 120.570 0.019 0.000 2.399 45 I HA -0.444 3.727 4.170 0.002 0.000 0.254 45 I C 1.147 177.265 176.117 0.000 0.000 1.146 45 I CA 2.802 64.105 61.300 0.005 0.000 1.412 45 I CB -0.465 37.539 38.000 0.006 0.000 1.076 45 I HN 0.519 8.740 8.210 0.018 0.000 0.432 46 V N -5.483 114.428 119.914 -0.006 0.000 2.568 46 V HA -0.334 3.775 4.120 -0.017 0.000 0.253 46 V C 0.661 176.775 176.094 0.033 0.000 1.072 46 V CA 2.502 64.805 62.300 0.005 0.000 1.084 46 V CB 0.026 31.869 31.823 0.032 0.000 0.676 46 V HN -0.676 7.627 8.190 -0.016 -0.122 0.469 47 S N -2.215 113.513 115.700 0.045 0.000 2.691 47 S HA 0.047 4.538 4.470 0.036 0.000 0.258 47 S C 0.913 175.547 174.600 0.055 0.000 1.078 47 S CA 0.166 58.395 58.200 0.048 0.000 1.000 47 S CB 2.623 65.859 63.200 0.060 0.000 0.942 47 S HN -0.118 8.163 8.310 0.048 0.057 0.521 48 G N 3.512 112.350 108.800 0.063 0.000 2.225 48 G HA2 -0.429 3.563 3.960 0.052 0.000 0.264 48 G HA3 -0.429 3.593 3.960 0.104 0.000 0.264 48 G C -1.093 173.912 174.900 0.176 0.000 1.060 48 G CA 0.664 45.821 45.100 0.094 0.000 0.833 48 G HN 0.043 8.365 8.290 0.053 0.000 0.498 49 K N 0.916 121.393 120.400 0.128 0.000 2.183 49 K HA 0.399 4.797 4.320 0.131 0.000 0.274 49 K C -2.275 174.415 176.600 0.149 0.000 1.009 49 K CA -3.871 52.492 56.287 0.127 0.000 0.888 49 K CB 0.058 32.606 32.500 0.080 0.000 1.078 49 K HN -0.728 7.582 8.250 0.101 0.000 0.459 50 P HA -0.089 4.415 4.420 0.140 0.000 0.266 50 P C -1.533 175.870 177.300 0.172 0.000 1.215 50 P CA 0.721 63.922 63.100 0.169 0.000 0.763 50 P CB 0.101 31.918 31.700 0.195 0.000 0.806 51 L N 0.180 121.532 121.223 0.215 0.000 2.433 51 L HA 0.192 4.731 4.340 0.332 0.000 0.200 51 L C -0.674 176.529 176.870 0.555 0.000 1.059 51 L CA 0.502 55.579 54.840 0.394 0.000 0.835 51 L CB 1.776 44.124 42.059 0.483 0.000 1.076 51 L HN -0.366 7.955 8.230 0.153 0.000 0.481 52 F N -8.797 111.340 119.950 0.312 0.000 2.693 52 F HA 0.465 5.098 4.527 0.176 0.000 0.309 52 F C -2.483 173.483 175.800 0.277 0.000 1.129 52 F CA -1.755 56.410 58.000 0.275 0.000 0.948 52 F CB 1.234 40.462 39.000 0.380 0.000 1.315 52 F HN -0.611 7.787 8.300 0.164 0.000 0.447 53 T N -4.032 110.707 114.554 0.308 0.000 2.913 53 T HA 0.134 4.624 4.350 0.233 0.000 0.287 53 T C 0.204 175.089 174.700 0.308 0.000 1.008 53 T CA -1.799 60.465 62.100 0.274 0.000 1.067 53 T CB 2.051 71.088 68.868 0.283 0.000 0.996 53 T HN -0.007 8.449 8.240 0.361 0.000 0.513 54 S N 0.720 116.611 115.700 0.319 0.000 2.461 54 S HA -0.175 4.624 4.470 0.548 0.000 0.228 54 S C 2.306 177.079 174.600 0.287 0.000 1.005 54 S CA 2.070 60.491 58.200 0.367 0.000 0.942 54 S CB -0.022 63.291 63.200 0.188 0.000 0.776 54 S HN 0.473 8.822 8.310 0.240 0.105 0.514 55 K N 1.231 121.836 120.400 0.341 0.000 2.097 55 K HA -0.147 4.267 4.320 0.156 0.000 0.206 55 K C 0.176 176.794 176.600 0.030 0.000 1.049 55 K CA 2.073 58.444 56.287 0.140 0.000 0.933 55 K CB 0.078 32.511 32.500 -0.112 0.000 0.717 55 K HN 0.082 8.639 8.250 0.551 0.023 0.442 56 D N -2.927 117.445 120.400 -0.046 0.000 2.957 56 D HA 0.208 4.693 4.640 -0.259 0.000 0.352 56 D C -2.269 173.579 176.300 -0.753 0.000 1.352 56 D CA -0.420 53.352 54.000 -0.380 0.000 0.831 56 D CB 0.724 41.348 40.800 -0.294 0.000 1.147 56 D HN -0.550 7.729 8.370 0.040 0.116 0.467 57 K N 0.623 120.911 120.400 -0.187 0.000 2.237 57 K HA -0.053 4.404 4.320 0.228 0.000 0.270 57 K C -1.362 175.286 176.600 0.079 0.000 1.015 57 K CA 0.306 56.617 56.287 0.040 0.000 0.949 57 K CB 0.983 33.598 32.500 0.191 0.000 0.976 57 K HN -0.958 7.193 8.250 -0.006 0.095 0.472 58 F N 4.268 124.277 119.950 0.098 0.000 2.443 58 F HA 0.067 4.724 4.527 0.216 0.000 0.335 58 F C -0.839 175.023 175.800 0.103 0.000 1.104 58 F CA -1.214 56.909 58.000 0.206 0.000 1.013 58 F CB 2.081 41.273 39.000 0.320 0.000 1.136 58 F HN 0.189 8.664 8.300 0.291 0.000 0.470 59 D N 4.758 124.798 120.400 -0.600 0.000 2.360 59 D HA 0.039 4.532 4.640 -0.246 0.000 0.242 59 D C 0.012 175.968 176.300 -0.573 0.000 1.184 59 D CA 0.318 54.034 54.000 -0.474 0.000 0.930 59 D CB 1.481 42.074 40.800 -0.346 0.000 1.161 59 D HN 0.118 8.090 8.370 -0.663 0.000 0.447 60 S N 1.052 116.616 115.700 -0.227 0.000 4.117 60 S HA -0.135 4.315 4.470 -0.034 0.000 0.191 60 S C -0.570 173.954 174.600 -0.127 0.000 1.308 60 S CA 0.785 58.930 58.200 -0.091 0.000 0.906 60 S CB -1.271 61.954 63.200 0.041 0.000 1.565 60 S HN 0.488 8.713 8.310 -0.142 0.000 0.439 61 Q N 0.975 120.638 119.800 -0.229 0.000 2.339 61 Q HA -0.022 4.270 4.340 -0.079 0.000 0.205 61 Q C 0.374 176.399 176.000 0.042 0.000 0.925 61 Q CA 0.905 56.649 55.803 -0.098 0.000 0.898 61 Q CB 0.613 29.278 28.738 -0.122 0.000 1.013 61 Q HN 0.273 8.217 8.270 -0.444 0.060 0.504 62 C N -0.665 118.712 119.300 0.127 0.000 2.404 62 C HA 0.226 4.731 4.460 0.076 0.000 0.325 62 C C 0.511 175.515 174.990 0.024 0.000 1.363 62 C CA -0.811 58.280 59.018 0.122 0.000 1.775 62 C CB -0.068 27.812 27.740 0.234 0.000 2.254 62 C HN 0.008 8.330 8.230 0.153 0.000 0.568 63 G N 2.374 111.149 108.800 -0.041 0.000 3.909 63 G HA2 -0.320 3.531 3.960 -0.182 0.000 0.218 63 G HA3 -0.320 3.446 3.960 -0.323 0.000 0.218 63 G C -1.031 173.803 174.900 -0.109 0.000 1.404 63 G CA 0.617 45.606 45.100 -0.184 0.000 0.905 63 G HN 0.165 8.347 8.290 -0.025 0.093 0.589 64 W N 0.251 121.582 121.300 0.051 0.000 2.706 64 W HA 0.649 5.328 4.660 0.032 0.000 0.346 64 W C -2.093 174.461 176.519 0.059 0.000 1.071 64 W CA -3.210 54.163 57.345 0.048 0.000 1.206 64 W CB 0.596 30.091 29.460 0.058 0.000 1.413 64 W HN -0.712 7.476 8.180 0.119 0.064 0.542 65 P HA 0.005 4.696 4.420 0.155 -0.178 0.265 65 P C -1.449 175.935 177.300 0.140 0.000 1.222 65 P CA 0.129 63.322 63.100 0.155 0.000 0.767 65 P CB 0.448 32.198 31.700 0.084 0.000 0.801 66 S N 3.360 119.304 115.700 0.406 0.000 2.718 66 S HA 0.624 5.379 4.470 0.058 -0.250 0.294 66 S C -1.170 173.527 174.600 0.161 0.000 1.157 66 S CA -1.643 56.686 58.200 0.215 0.000 1.121 66 S CB 1.442 64.763 63.200 0.202 0.000 1.015 66 S HN -0.152 8.685 8.310 0.878 0.000 0.479 67 F N 5.358 125.289 119.950 -0.032 0.000 2.572 67 F HA 0.370 4.841 4.527 -0.093 0.000 0.342 67 F C -0.467 175.348 175.800 0.024 0.000 1.064 67 F CA -1.960 56.030 58.000 -0.016 0.000 1.008 67 F CB 4.197 43.219 39.000 0.037 0.000 1.303 67 F HN 0.305 8.678 8.300 0.123 0.000 0.492 68 T N 1.405 115.671 114.554 -0.481 0.000 3.081 68 T HA -0.063 4.215 4.350 -0.120 0.000 0.255 68 T C -1.361 173.350 174.700 0.018 0.000 1.113 68 T CA 0.475 62.434 62.100 -0.236 0.000 1.082 68 T CB 0.122 68.752 68.868 -0.397 0.000 0.939 68 T HN 0.006 7.299 8.240 -1.578 0.000 0.506 69 K N 1.396 121.979 120.400 0.306 0.000 2.449 69 K HA 0.366 4.724 4.320 0.063 0.000 0.257 69 K C -2.492 174.089 176.600 -0.032 0.000 0.989 69 K CA -3.624 52.792 56.287 0.215 0.000 0.916 69 K CB 1.307 34.045 32.500 0.397 0.000 1.136 69 K HN -0.173 8.424 8.250 0.682 0.062 0.439 70 P HA 0.299 3.980 4.420 -1.403 -0.103 0.279 70 P C -0.926 176.219 177.300 -0.260 0.000 1.276 70 P CA -1.346 61.234 63.100 -0.867 0.000 0.801 70 P CB 1.243 32.364 31.700 -0.965 0.000 1.127 71 I N 0.853 121.338 120.570 -0.142 0.000 2.304 71 I HA 0.007 4.167 4.170 -0.017 0.000 0.291 71 I C 0.039 176.138 176.117 -0.030 0.000 1.018 71 I CA -0.820 60.468 61.300 -0.020 0.000 1.260 71 I CB 0.778 38.818 38.000 0.067 0.000 1.390 71 I HN -0.070 8.047 8.210 -0.156 0.000 0.475 72 E N 6.713 126.894 120.200 -0.032 0.000 2.333 72 E HA -0.310 4.018 4.350 -0.037 0.000 0.198 72 E C 0.593 177.191 176.600 -0.003 0.000 1.007 72 E CA 2.212 58.597 56.400 -0.025 0.000 0.845 72 E CB -0.409 29.278 29.700 -0.022 0.000 0.766 72 E HN 0.648 8.991 8.360 -0.029 0.000 0.507 73 E N -1.048 119.158 120.200 0.010 0.000 2.028 73 E HA -0.174 4.185 4.350 0.014 0.000 0.190 73 E C 1.046 177.660 176.600 0.022 0.000 0.984 73 E CA 2.037 58.448 56.400 0.018 0.000 0.800 73 E CB 0.072 29.788 29.700 0.027 0.000 0.758 73 E HN -0.177 8.115 8.360 0.010 0.073 0.448 74 E N -3.439 116.783 120.200 0.037 0.000 2.630 74 E HA 0.145 4.514 4.350 0.031 0.000 0.218 74 E C -0.949 175.687 176.600 0.059 0.000 0.977 74 E CA -0.975 55.452 56.400 0.044 0.000 1.038 74 E CB 1.034 30.766 29.700 0.053 0.000 1.051 74 E HN -0.327 8.060 8.360 0.044 0.000 0.487 75 V N 0.837 120.786 119.914 0.057 0.000 2.370 75 V HA 0.033 4.214 4.120 0.101 0.000 0.283 75 V C -1.141 174.979 176.094 0.043 0.000 1.023 75 V CA -0.243 62.103 62.300 0.077 0.000 0.857 75 V CB 1.005 32.879 31.823 0.086 0.000 0.985 75 V HN -0.747 7.406 8.190 0.039 0.060 0.443 76 E N 7.816 128.041 120.200 0.042 0.000 2.145 76 E HA 0.289 4.648 4.350 0.015 0.000 0.270 76 E C -1.147 175.467 176.600 0.023 0.000 0.906 76 E CA -1.343 55.070 56.400 0.022 0.000 0.761 76 E CB 1.930 31.636 29.700 0.010 0.000 1.116 76 E HN 0.374 8.765 8.360 0.052 0.000 0.408 77 E N 5.008 125.218 120.200 0.016 0.000 2.229 77 E HA 0.094 4.581 4.350 0.017 -0.127 0.283 77 E C -0.625 175.973 176.600 -0.003 0.000 1.030 77 E CA -0.699 55.707 56.400 0.011 0.000 0.836 77 E CB 0.764 30.470 29.700 0.010 0.000 1.068 77 E HN 0.443 8.810 8.360 0.010 0.000 0.401 78 K N 5.899 126.292 120.400 -0.012 0.000 2.652 78 K HA 0.243 4.556 4.320 -0.011 0.000 0.249 78 K C -1.884 174.703 176.600 -0.022 0.000 0.986 78 K CA -0.844 55.434 56.287 -0.015 0.000 0.867 78 K CB 2.858 35.350 32.500 -0.014 0.000 1.201 78 K HN 0.257 8.497 8.250 -0.017 0.000 0.450 79 L N 8.008 129.220 121.223 -0.019 0.000 2.439 79 L HA 0.293 4.767 4.340 -0.029 -0.152 0.269 79 L C -0.568 176.290 176.870 -0.020 0.000 1.179 79 L CA 0.413 55.241 54.840 -0.021 0.000 0.828 79 L CB 1.215 43.266 42.059 -0.013 0.000 1.106 79 L HN 0.513 8.734 8.230 -0.014 0.000 0.467 80 D N 3.745 124.132 120.400 -0.023 0.000 2.626 80 D HA 0.254 4.881 4.640 -0.022 0.000 0.278 80 D C -2.181 174.105 176.300 -0.023 0.000 1.211 80 D CA -0.623 53.362 54.000 -0.024 0.000 0.903 80 D CB 3.526 44.311 40.800 -0.026 0.000 1.408 80 D HN 0.878 9.232 8.370 -0.026 0.000 0.454 81 T N -1.665 112.870 114.554 -0.032 0.000 3.011 81 T HA 0.455 4.931 4.350 -0.020 -0.138 0.303 81 T C -0.175 174.474 174.700 -0.085 0.000 0.997 81 T CA -1.053 61.026 62.100 -0.036 0.000 1.007 81 T CB 1.547 70.401 68.868 -0.022 0.000 1.017 81 T HN -0.027 8.190 8.240 -0.038 0.000 0.443 82 S N 8.245 123.884 115.700 -0.102 0.000 2.327 82 S HA 0.163 4.472 4.470 -0.269 0.000 0.213 82 S C 0.138 174.438 174.600 -0.500 0.000 1.032 82 S CA 1.924 59.976 58.200 -0.246 0.000 0.960 82 S CB 0.635 63.763 63.200 -0.121 0.000 0.900 82 S HN 0.784 9.065 8.310 -0.048 0.000 0.469 83 H N -0.469 118.610 119.070 0.014 0.000 2.895 83 H HA 0.178 4.740 4.556 0.011 0.000 0.282 83 H C 0.621 175.957 175.328 0.013 0.000 1.338 83 H CA 0.240 56.295 56.048 0.012 0.000 1.595 83 H CB 1.192 30.960 29.762 0.010 0.000 1.771 83 H HN 0.018 8.301 8.280 0.003 0.000 0.573 84 G N 5.538 114.391 108.800 0.089 0.000 2.347 84 G HA2 -0.474 3.515 3.960 0.048 0.000 0.247 84 G HA3 -0.474 3.528 3.960 0.069 0.000 0.247 84 G C -0.933 173.996 174.900 0.048 0.000 1.037 84 G CA 1.096 46.234 45.100 0.063 0.000 0.622 84 G HN 0.450 8.774 8.290 0.057 0.000 0.521 85 M N 1.963 121.596 119.600 0.055 0.000 2.404 85 M HA 0.223 4.729 4.480 0.044 0.000 0.338 85 M C -0.449 175.876 176.300 0.042 0.000 1.150 85 M CA -1.575 53.756 55.300 0.051 0.000 1.016 85 M CB 1.468 34.107 32.600 0.065 0.000 1.672 85 M HN -0.630 7.588 8.290 0.070 0.114 0.448 86 I N -0.151 120.443 120.570 0.039 0.000 2.662 86 I HA 0.537 4.859 4.170 0.014 -0.144 0.291 86 I C -0.244 175.901 176.117 0.046 0.000 1.046 86 I CA -0.858 60.459 61.300 0.029 0.000 1.361 86 I CB 1.363 39.375 38.000 0.020 0.000 1.429 86 I HN 0.278 8.513 8.210 0.041 0.000 0.558 87 R N 1.889 122.397 120.500 0.013 0.000 2.799 87 R HA 0.397 4.740 4.340 0.005 0.000 0.270 87 R C -1.372 174.880 176.300 -0.081 0.000 1.010 87 R CA -1.681 54.401 56.100 -0.029 0.000 0.916 87 R CB 4.872 35.147 30.300 -0.043 0.000 1.228 87 R HN 0.538 8.806 8.270 -0.003 0.000 0.469 88 T N 1.946 116.397 114.554 -0.172 0.000 2.861 88 T HA 0.482 4.930 4.350 -0.077 -0.144 0.287 88 T C -1.060 173.541 174.700 -0.164 0.000 1.003 88 T CA -0.629 61.394 62.100 -0.129 0.000 0.977 88 T CB 1.996 70.808 68.868 -0.093 0.000 0.996 88 T HN 0.011 8.067 8.240 -0.306 0.000 0.448 89 E N 4.123 124.276 120.200 -0.079 0.000 2.288 89 E HA 0.461 4.757 4.350 -0.091 0.000 0.268 89 E C -1.553 175.019 176.600 -0.046 0.000 0.885 89 E CA -1.501 54.863 56.400 -0.060 0.000 0.767 89 E CB 4.457 34.159 29.700 0.003 0.000 1.220 89 E HN 0.534 8.861 8.360 -0.055 0.000 0.427 90 V N -1.596 118.289 119.914 -0.048 0.000 2.385 90 V HA 0.751 5.166 4.120 0.025 -0.280 0.269 90 V C -1.074 175.001 176.094 -0.031 0.000 1.043 90 V CA -1.298 61.009 62.300 0.012 0.000 0.906 90 V CB 0.195 32.106 31.823 0.147 0.000 0.995 90 V HN 0.016 8.147 8.190 -0.098 0.000 0.467 91 R N 2.654 123.143 120.500 -0.018 0.000 2.572 91 R HA 0.445 4.751 4.340 -0.057 0.000 0.273 91 R C -1.649 174.635 176.300 -0.026 0.000 1.168 91 R CA -1.451 54.623 56.100 -0.043 0.000 1.021 91 R CB 2.352 32.615 30.300 -0.062 0.000 1.249 91 R HN 0.390 8.661 8.270 0.001 0.000 0.423 92 S N 1.959 117.643 115.700 -0.027 0.000 2.617 92 S HA 0.115 4.796 4.470 -0.006 -0.215 0.259 92 S C 1.326 175.907 174.600 -0.031 0.000 1.301 92 S CA -1.527 56.662 58.200 -0.018 0.000 0.984 92 S CB 1.675 64.870 63.200 -0.007 0.000 0.954 92 S HN 0.073 8.364 8.310 -0.033 0.000 0.572 93 R N 1.180 121.668 120.500 -0.020 0.000 2.066 93 R HA -0.024 4.303 4.340 -0.022 0.000 0.224 93 R C 0.987 177.274 176.300 -0.021 0.000 1.122 93 R CA 2.581 58.670 56.100 -0.019 0.000 0.974 93 R CB -0.055 30.238 30.300 -0.011 0.000 0.871 93 R HN 0.715 8.978 8.270 -0.012 0.000 0.435 94 T N 0.552 115.096 114.554 -0.015 0.000 2.739 94 T HA -0.106 4.239 4.350 -0.008 0.000 0.249 94 T C 0.183 174.875 174.700 -0.013 0.000 1.050 94 T CA 2.216 64.311 62.100 -0.009 0.000 1.165 94 T CB 0.269 69.136 68.868 -0.001 0.000 0.872 94 T HN -0.051 8.182 8.240 -0.012 0.000 0.411 95 A N -0.842 121.974 122.820 -0.007 0.000 1.964 95 A HA 0.333 4.671 4.320 0.030 0.000 0.198 95 A C -0.783 176.791 177.584 -0.016 0.000 1.599 95 A CA 0.493 52.544 52.037 0.023 0.000 0.968 95 A CB 1.163 20.203 19.000 0.066 0.000 1.029 95 A HN 0.233 8.380 8.150 -0.005 0.000 0.508 96 D N -1.017 119.385 120.400 0.003 0.000 2.358 96 D HA -0.138 4.710 4.640 0.161 -0.112 0.241 96 D C 0.597 176.845 176.300 -0.087 0.000 1.094 96 D CA 1.260 55.281 54.000 0.036 0.000 0.907 96 D CB -0.696 40.137 40.800 0.055 0.000 0.893 96 D HN 0.164 8.539 8.370 0.008 0.000 0.528 97 S N -1.039 114.501 115.700 -0.266 0.000 2.571 97 S HA -0.241 4.202 4.470 -0.151 -0.063 0.245 97 S C 0.418 174.839 174.600 -0.299 0.000 0.976 97 S CA 2.328 60.367 58.200 -0.269 0.000 0.954 97 S CB -0.583 62.461 63.200 -0.261 0.000 0.756 97 S HN -0.770 7.247 8.310 -0.291 0.118 0.535 98 H N -1.774 117.273 119.070 -0.039 0.000 2.551 98 H HA 0.015 4.517 4.556 -0.090 0.000 0.266 98 H C 1.050 176.287 175.328 -0.152 0.000 0.977 98 H CA 0.911 56.911 56.048 -0.080 0.000 1.163 98 H CB -0.294 29.443 29.762 -0.042 0.000 1.381 98 H HN -0.540 7.421 8.280 -0.350 0.109 0.581 99 L N -2.399 118.794 121.223 -0.051 0.000 1.934 99 L HA -0.467 3.857 4.340 -0.027 0.000 0.227 99 L C 0.321 177.025 176.870 -0.277 0.000 1.084 99 L CA 3.185 57.971 54.840 -0.091 0.000 0.790 99 L CB 0.250 42.292 42.059 -0.027 0.000 0.896 99 L HN -0.797 7.335 8.230 -0.047 0.070 0.437 100 G N -8.347 100.215 108.800 -0.397 0.000 2.336 100 G HA2 0.170 3.574 3.960 -0.927 0.000 0.286 100 G HA3 0.170 3.998 3.960 -0.536 -0.190 0.286 100 G C -2.589 171.888 174.900 -0.706 0.000 1.269 100 G CA 0.036 44.738 45.100 -0.664 0.000 0.873 100 G HN -0.692 7.412 8.290 -0.310 0.000 0.494 101 H N -0.814 118.168 119.070 -0.146 0.000 2.622 101 H HA 0.473 4.899 4.556 -0.217 0.000 0.363 101 H C -1.435 173.741 175.328 -0.254 0.000 1.151 101 H CA -1.131 54.793 56.048 -0.207 0.000 1.184 101 H CB 4.028 33.692 29.762 -0.163 0.000 1.643 101 H HN 0.058 8.132 8.280 -0.342 0.000 0.531 102 V N -3.505 116.233 119.914 -0.294 0.000 2.709 102 V HA 0.808 5.175 4.120 -0.032 -0.266 0.308 102 V C -2.232 173.613 176.094 -0.415 0.000 1.062 102 V CA -2.535 59.648 62.300 -0.194 0.000 0.901 102 V CB 2.999 34.828 31.823 0.009 0.000 1.003 102 V HN 0.386 8.263 8.190 -0.339 0.110 0.425 103 F N 2.136 122.126 119.950 0.066 0.000 2.508 103 F HA 0.383 4.936 4.527 0.044 0.000 0.325 103 F C 0.221 176.036 175.800 0.025 0.000 1.090 103 F CA -1.208 56.818 58.000 0.043 0.000 0.945 103 F CB 3.288 42.309 39.000 0.036 0.000 1.156 103 F HN -0.611 7.878 8.300 0.222 -0.055 0.463 104 N N 0.467 119.277 118.700 0.184 0.000 2.521 104 N HA -0.133 4.897 4.740 0.074 -0.246 0.188 104 N C -0.169 175.393 175.510 0.086 0.000 1.146 104 N CA 1.342 54.452 53.050 0.100 0.000 0.893 104 N CB 0.107 38.636 38.487 0.071 0.000 0.975 104 N HN 0.398 8.901 8.380 0.206 0.000 0.451 105 D N -2.216 118.253 120.400 0.115 0.000 2.346 105 D HA -0.021 4.639 4.640 0.033 0.000 0.206 105 D C -0.018 176.298 176.300 0.027 0.000 1.001 105 D CA -0.135 53.897 54.000 0.053 0.000 0.871 105 D CB 0.539 41.355 40.800 0.026 0.000 0.943 105 D HN -0.339 8.036 8.370 0.196 0.113 0.518 106 G N 0.712 109.543 108.800 0.051 0.000 2.322 106 G HA2 0.238 4.184 3.960 -0.024 0.000 0.309 106 G HA3 0.238 4.213 3.960 0.026 0.000 0.309 106 G C -2.754 172.137 174.900 -0.014 0.000 1.121 106 G CA -1.777 43.328 45.100 0.008 0.000 0.886 106 G HN -0.766 7.537 8.290 0.101 0.049 0.447 107 P HA 0.016 4.416 4.420 -0.033 0.000 0.271 107 P C -0.942 176.316 177.300 -0.069 0.000 1.220 107 P CA -0.070 62.999 63.100 -0.053 0.000 0.768 107 P CB 0.840 32.500 31.700 -0.066 0.000 0.848 108 G N 2.160 110.931 108.800 -0.048 0.000 2.550 108 G HA2 0.192 4.109 3.960 -0.072 0.000 0.293 108 G HA3 0.192 4.127 3.960 -0.040 0.000 0.293 108 G C -2.059 172.822 174.900 -0.031 0.000 1.402 108 G CA -0.182 44.889 45.100 -0.049 0.000 0.784 108 G HN -0.589 7.681 8.290 -0.034 0.000 0.482 109 P HA -0.173 4.237 4.420 -0.017 0.000 0.216 109 P C -0.109 177.182 177.300 -0.014 0.000 1.153 109 P CA 1.836 64.926 63.100 -0.018 0.000 0.858 109 P CB 0.472 32.163 31.700 -0.015 0.000 0.789 110 N N -2.315 116.377 118.700 -0.013 0.000 2.322 110 N HA -0.020 4.715 4.740 -0.008 0.000 0.181 110 N C 0.292 175.801 175.510 -0.003 0.000 1.088 110 N CA -0.247 52.799 53.050 -0.007 0.000 0.885 110 N CB 0.484 38.967 38.487 -0.007 0.000 1.013 110 N HN -0.052 8.320 8.380 -0.015 0.000 0.472 111 G N -1.350 107.447 108.800 -0.004 0.000 2.164 111 G HA2 -0.377 3.678 3.960 -0.008 0.000 0.212 111 G HA3 -0.377 3.585 3.960 0.003 0.000 0.212 111 G C -2.215 172.696 174.900 0.019 0.000 1.031 111 G CA 0.038 45.139 45.100 0.001 0.000 0.730 111 G HN 0.156 8.338 8.290 -0.010 0.102 0.501 112 L N -2.861 118.376 121.223 0.023 0.000 2.330 112 L HA 0.481 5.053 4.340 0.063 -0.194 0.271 112 L C -0.753 176.159 176.870 0.072 0.000 1.013 112 L CA -2.062 52.809 54.840 0.051 0.000 0.816 112 L CB 3.029 45.116 42.059 0.046 0.000 1.287 112 L HN -0.451 7.785 8.230 0.011 0.000 0.435 113 R N 0.953 121.524 120.500 0.119 0.000 2.247 113 R HA 0.155 4.540 4.340 0.075 0.000 0.329 113 R C -1.372 175.035 176.300 0.179 0.000 1.014 113 R CA -0.973 55.208 56.100 0.136 0.000 0.907 113 R CB 1.262 31.674 30.300 0.188 0.000 1.146 113 R HN -0.011 8.432 8.270 0.134 -0.092 0.499 114 Y N 9.177 129.486 120.300 0.014 0.000 2.613 114 Y HA -0.028 4.519 4.550 -0.005 0.000 0.354 114 Y C -2.355 173.535 175.900 -0.018 0.000 1.063 114 Y CA -0.391 57.706 58.100 -0.006 0.000 1.384 114 Y CB 0.153 38.608 38.460 -0.009 0.000 1.199 114 Y HN 0.543 8.951 8.280 0.213 0.000 0.517 115 C N 9.627 128.810 119.300 -0.195 0.000 2.291 115 C HA 0.580 5.182 4.460 -0.085 -0.194 0.322 115 C C -2.286 172.547 174.990 -0.262 0.000 1.205 115 C CA -3.066 55.895 59.018 -0.095 0.000 1.495 115 C CB 0.906 28.766 27.740 0.200 0.000 2.127 115 C HN -0.086 8.053 8.230 -0.150 0.000 0.452 116 I N 7.455 127.819 120.570 -0.344 0.000 2.562 116 I HA 0.324 4.364 4.170 -0.435 -0.131 0.301 116 I C -1.040 174.864 176.117 -0.354 0.000 1.003 116 I CA -3.128 57.953 61.300 -0.366 0.000 1.127 116 I CB 2.330 40.175 38.000 -0.258 0.000 1.304 116 I HN 0.211 8.247 8.210 -0.291 0.000 0.446 117 N N 3.100 121.427 118.700 -0.623 0.000 2.518 117 N HA 0.030 3.740 4.740 -1.717 0.000 0.283 117 N C 0.584 175.887 175.510 -0.345 0.000 1.119 117 N CA -0.282 52.140 53.050 -1.047 0.000 0.983 117 N CB 1.244 38.936 38.487 -1.324 0.000 1.139 117 N HN -0.224 7.833 8.380 -0.538 0.000 0.465 118 S N 4.483 120.125 115.700 -0.097 0.000 2.481 118 S HA -0.205 4.332 4.470 0.113 0.000 0.231 118 S C 1.206 175.832 174.600 0.043 0.000 0.996 118 S CA 3.302 61.558 58.200 0.093 0.000 0.942 118 S CB -0.223 63.103 63.200 0.211 0.000 0.768 118 S HN 0.371 8.740 8.310 -0.025 -0.074 0.520 119 A N 1.650 124.462 122.820 -0.013 0.000 1.930 119 A HA -0.217 4.053 4.320 -0.084 0.000 0.217 119 A C 0.585 178.136 177.584 -0.054 0.000 1.175 119 A CA 2.042 54.050 52.037 -0.047 0.000 0.627 119 A CB -0.651 18.335 19.000 -0.023 0.000 0.815 119 A HN -0.435 7.837 8.150 -0.035 -0.144 0.443 120 A N -3.764 119.017 122.820 -0.065 0.000 2.208 120 A HA -0.024 4.460 4.320 -0.071 -0.207 0.209 120 A C -1.063 176.533 177.584 0.019 0.000 1.161 120 A CA 0.385 52.395 52.037 -0.045 0.000 0.782 120 A CB 0.808 19.780 19.000 -0.046 0.000 0.816 120 A HN -0.374 7.917 8.150 -0.107 -0.206 0.477 121 L N -2.981 118.282 121.223 0.065 0.000 2.334 121 L HA 0.815 5.485 4.340 0.115 -0.261 0.275 121 L C -0.645 176.332 176.870 0.179 0.000 1.036 121 L CA -1.356 53.568 54.840 0.140 0.000 0.807 121 L CB 2.212 44.401 42.059 0.218 0.000 1.231 121 L HN -0.888 7.174 8.230 0.050 0.198 0.438 122 R N -1.759 118.826 120.500 0.143 0.000 2.575 122 R HA 0.499 5.006 4.340 0.279 0.000 0.293 122 R C -0.694 175.610 176.300 0.006 0.000 0.983 122 R CA -2.581 53.593 56.100 0.123 0.000 0.887 122 R CB 2.679 32.972 30.300 -0.012 0.000 1.184 122 R HN -0.117 8.207 8.270 0.089 0.000 0.445 123 F N 3.334 123.217 119.950 -0.112 0.000 2.538 123 F HA 0.484 4.633 4.527 -0.931 -0.181 0.371 123 F C -0.886 174.694 175.800 -0.367 0.000 1.087 123 F CA -0.996 56.743 58.000 -0.434 0.000 1.250 123 F CB 0.504 39.360 39.000 -0.241 0.000 1.110 123 F HN -0.451 8.175 8.300 0.544 0.000 0.570 124 V N 5.109 124.623 119.914 -0.667 0.000 2.357 124 V HA 0.432 4.074 4.120 -0.796 0.000 0.281 124 V C -1.987 173.795 176.094 -0.520 0.000 1.015 124 V CA -3.242 58.662 62.300 -0.659 0.000 0.827 124 V CB 1.173 32.635 31.823 -0.601 0.000 1.018 124 V HN 0.659 8.455 8.190 -0.657 0.000 0.432 125 P HA 0.014 4.490 4.420 -0.208 -0.180 0.268 125 P C 0.210 177.344 177.300 -0.278 0.000 1.208 125 P CA -0.507 62.458 63.100 -0.224 0.000 0.777 125 P CB 0.739 32.409 31.700 -0.050 0.000 0.875 126 K N 2.193 122.412 120.400 -0.301 0.000 2.218 126 K HA -0.471 3.618 4.320 -0.385 0.000 0.205 126 K C 1.742 178.274 176.600 -0.113 0.000 1.046 126 K CA 3.439 59.555 56.287 -0.284 0.000 0.933 126 K CB -0.016 32.324 32.500 -0.266 0.000 0.728 126 K HN 0.174 8.147 8.250 -0.305 0.095 0.454 127 H N -2.088 116.893 119.070 -0.149 0.000 2.363 127 H HA -0.128 4.372 4.556 -0.092 0.000 0.301 127 H C 1.659 176.913 175.328 -0.123 0.000 1.074 127 H CA 3.413 59.396 56.048 -0.109 0.000 1.354 127 H CB 0.303 30.017 29.762 -0.080 0.000 1.397 127 H HN 0.023 8.274 8.280 0.027 0.045 0.516 128 K N -0.811 119.505 120.400 -0.140 0.000 2.243 128 K HA -0.100 4.088 4.320 -0.220 0.000 0.201 128 K C 2.318 178.769 176.600 -0.248 0.000 1.051 128 K CA 0.984 57.144 56.287 -0.211 0.000 0.970 128 K CB -0.581 31.781 32.500 -0.230 0.000 0.755 128 K HN -0.396 7.683 8.250 -0.090 0.117 0.465 129 L N -1.164 119.896 121.223 -0.270 0.000 2.093 129 L HA -0.342 3.715 4.340 -0.473 0.000 0.208 129 L C 1.796 178.691 176.870 0.043 0.000 1.085 129 L CA 2.880 57.568 54.840 -0.254 0.000 0.755 129 L CB -0.347 41.550 42.059 -0.270 0.000 0.904 129 L HN 0.207 8.251 8.230 -0.260 0.030 0.435 130 K N -1.671 118.720 120.400 -0.015 0.000 2.209 130 K HA -0.355 4.111 4.320 0.244 0.000 0.204 130 K C 1.522 178.147 176.600 0.041 0.000 1.048 130 K CA 2.752 59.047 56.287 0.013 0.000 0.940 130 K CB -0.332 32.037 32.500 -0.218 0.000 0.729 130 K HN -0.603 7.482 8.250 -0.118 0.095 0.451 131 E N -2.185 117.976 120.200 -0.065 0.000 2.112 131 E HA -0.146 4.177 4.350 -0.046 0.000 0.190 131 E C 1.440 178.064 176.600 0.040 0.000 0.979 131 E CA 2.164 58.534 56.400 -0.050 0.000 0.814 131 E CB 0.215 29.840 29.700 -0.126 0.000 0.762 131 E HN -0.549 7.593 8.360 -0.140 0.134 0.460 132 E N -3.686 116.557 120.200 0.070 0.000 2.479 132 E HA 0.011 4.417 4.350 0.094 0.000 0.193 132 E C -0.284 176.491 176.600 0.292 0.000 1.049 132 E CA -0.216 56.277 56.400 0.156 0.000 0.870 132 E CB 0.892 30.655 29.700 0.106 0.000 0.944 132 E HN -0.663 7.605 8.360 0.029 0.109 0.492 133 G N -0.930 108.030 108.800 0.267 0.000 2.629 133 G HA2 -0.253 3.673 3.960 -0.056 0.000 0.154 133 G HA3 -0.253 3.672 3.960 -0.059 0.000 0.154 133 G C 0.566 175.502 174.900 0.060 0.000 1.077 133 G CA -0.311 44.826 45.100 0.061 0.000 0.831 133 G HN -0.455 7.952 8.290 0.297 0.061 0.495 134 Y N -1.126 119.276 120.300 0.170 0.000 2.205 134 Y HA -0.625 4.055 4.550 0.217 0.000 0.277 134 Y C 0.473 176.434 175.900 0.102 0.000 1.251 134 Y CA 2.582 60.770 58.100 0.145 0.000 1.154 134 Y CB -1.385 37.116 38.460 0.069 0.000 0.949 134 Y HN -0.198 8.442 8.280 0.601 0.000 0.524 135 E N -1.806 118.046 120.200 -0.579 0.000 2.268 135 E HA -0.334 3.907 4.350 -0.182 0.000 0.195 135 E C 0.666 177.147 176.600 -0.198 0.000 0.995 135 E CA 2.063 58.240 56.400 -0.372 0.000 0.836 135 E CB -0.516 28.874 29.700 -0.516 0.000 0.763 135 E HN 0.095 7.739 8.360 -1.122 0.042 0.491 136 S N -1.078 114.476 115.700 -0.242 0.000 2.387 136 S HA -0.086 4.289 4.470 -0.159 0.000 0.221 136 S C 1.496 176.021 174.600 -0.124 0.000 1.041 136 S CA 2.691 60.740 58.200 -0.252 0.000 0.959 136 S CB 0.697 63.600 63.200 -0.495 0.000 0.843 136 S HN -0.270 7.705 8.310 -0.303 0.153 0.488 137 Y N -0.079 120.238 120.300 0.028 0.000 2.138 137 Y HA -0.225 4.350 4.550 0.040 0.000 0.286 137 Y C 2.023 177.998 175.900 0.125 0.000 1.115 137 Y CA 2.987 61.116 58.100 0.048 0.000 1.105 137 Y CB -0.526 37.932 38.460 -0.005 0.000 1.004 137 Y HN -0.654 7.544 8.280 -0.137 0.000 0.494 138 L N -2.007 119.418 121.223 0.336 0.000 2.265 138 L HA -0.363 4.243 4.340 0.443 0.000 0.215 138 L C 2.111 179.176 176.870 0.324 0.000 1.117 138 L CA 2.506 57.561 54.840 0.358 0.000 0.782 138 L CB -1.063 41.198 42.059 0.337 0.000 0.914 138 L HN -0.126 8.202 8.230 0.341 0.106 0.441 139 H N -0.170 118.990 119.070 0.150 0.000 2.387 139 H HA -0.202 4.408 4.556 0.090 0.000 0.299 139 H C 1.114 176.499 175.328 0.096 0.000 1.090 139 H CA 2.883 58.987 56.048 0.092 0.000 1.332 139 H CB 0.287 30.069 29.762 0.034 0.000 1.386 139 H HN -0.559 7.870 8.280 0.307 0.035 0.516 140 L N -4.031 117.235 121.223 0.072 0.000 2.354 140 L HA -0.164 4.107 4.340 -0.115 0.000 0.212 140 L C 1.281 178.216 176.870 0.110 0.000 1.091 140 L CA 0.829 55.682 54.840 0.022 0.000 0.828 140 L CB 0.640 42.751 42.059 0.087 0.000 0.973 140 L HN -0.586 7.631 8.230 0.193 0.129 0.461 141 F N -0.443 119.531 119.950 0.039 0.000 2.206 141 F HA -0.186 4.362 4.527 0.035 0.000 0.298 141 F C -0.471 175.347 175.800 0.030 0.000 1.090 141 F CA 1.705 59.729 58.000 0.040 0.000 1.323 141 F CB 1.946 40.978 39.000 0.053 0.000 1.028 141 F HN -0.536 7.885 8.300 0.335 0.080 0.492 142 N N -2.039 116.640 118.700 -0.035 0.000 2.648 142 N HA 0.181 4.810 4.740 -0.185 0.000 0.272 142 N C -2.660 172.852 175.510 0.003 0.000 1.118 142 N CA 0.235 53.216 53.050 -0.116 0.000 0.973 142 N CB 1.817 40.210 38.487 -0.157 0.000 1.565 142 N HN -0.339 8.019 8.380 0.128 0.099 0.542 143 K N 0.808 121.190 120.400 -0.030 0.000 2.439 143 K HA 0.482 4.853 4.320 0.085 0.000 0.260 143 K C -2.150 174.461 176.600 0.019 0.000 1.032 143 K CA -0.876 55.421 56.287 0.016 0.000 0.882 143 K CB 2.105 34.561 32.500 -0.073 0.000 1.420 143 K HN -0.039 8.172 8.250 -0.066 0.000 0.455 144 L N -3.125 118.132 121.223 0.058 0.000 2.505 144 L HA 0.307 4.673 4.340 0.044 0.000 0.259 144 L C -0.852 176.074 176.870 0.094 0.000 0.952 144 L CA -0.686 54.191 54.840 0.061 0.000 0.840 144 L CB 1.984 44.076 42.059 0.054 0.000 1.358 144 L HN 0.035 8.320 8.230 0.092 0.000 0.409 145 E N 2.463 122.723 120.200 0.099 0.000 2.795 145 E HA 0.196 4.618 4.350 0.119 0.000 0.226 145 E C -1.124 175.564 176.600 0.147 0.000 1.088 145 E CA -0.310 56.157 56.400 0.112 0.000 0.812 145 E CB -0.177 29.571 29.700 0.080 0.000 1.328 145 E HN 0.191 8.603 8.360 0.088 0.000 0.410 146 H N 4.574 123.681 119.070 0.062 0.000 3.089 146 H HA -0.025 4.569 4.556 0.063 0.000 0.262 146 H C -0.664 174.711 175.328 0.080 0.000 1.160 146 H CA 0.119 56.203 56.048 0.060 0.000 1.482 146 H CB -0.068 29.714 29.762 0.033 0.000 1.511 146 H HN 0.175 8.593 8.280 0.229 0.000 0.483 147 H N 0.000 118.937 119.070 -0.222 0.000 2.539 147 H HA 0.000 4.412 4.556 -0.239 0.000 0.296 147 H CA 0.000 55.897 56.048 -0.252 0.000 1.023 147 H CB 0.000 29.700 29.762 -0.103 0.000 1.292 147 H HN 0.000 8.329 8.280 0.082 0.000 0.496