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 1gi8_1_B DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LMSPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTICLPS MYNDPQFGTS cEITGFGKEA STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHT 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 16 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 16 I C 0.000 176.097 176.117 -0.033 0.000 1.063 16 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 16 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 17 I N 4.193 124.755 120.570 -0.013 0.000 2.359 17 I HA 0.448 4.760 4.170 -0.017 -0.152 0.294 17 I C 0.587 176.681 176.117 -0.039 0.000 0.987 17 I CA -2.729 58.564 61.300 -0.011 0.000 1.225 17 I CB -0.671 37.343 38.000 0.022 0.000 1.366 17 I HN 0.086 8.298 8.210 0.003 0.000 0.466 18 G N 4.462 113.223 108.800 -0.064 0.000 2.693 18 G HA2 -0.347 3.563 3.960 -0.084 0.000 0.226 18 G HA3 -0.347 3.579 3.960 -0.058 0.000 0.226 18 G C -1.310 173.508 174.900 -0.136 0.000 1.354 18 G CA -0.223 44.827 45.100 -0.083 0.000 0.873 18 G HN 0.255 8.507 8.290 -0.064 0.000 0.562 19 G N 0.162 108.881 108.800 -0.135 0.000 2.549 19 G HA2 -0.334 3.577 3.960 -0.131 0.000 0.404 19 G HA3 -0.334 3.554 3.960 -0.197 -0.046 0.404 19 G C -1.577 173.187 174.900 -0.226 0.000 1.292 19 G CA -0.467 44.530 45.100 -0.172 0.000 0.935 19 G HN -0.129 8.098 8.290 -0.105 0.000 0.512 20 E N -2.179 117.875 120.200 -0.243 0.000 2.410 20 E HA 0.402 4.596 4.350 -0.261 0.000 0.269 20 E C -1.286 175.130 176.600 -0.306 0.000 0.937 20 E CA -2.273 53.988 56.400 -0.231 0.000 0.793 20 E CB 2.777 32.416 29.700 -0.102 0.000 1.314 20 E HN -0.167 8.063 8.360 -0.217 0.000 0.447 21 F N -0.679 119.231 119.950 -0.066 0.000 2.379 21 F HA 0.520 5.102 4.527 -0.106 -0.118 0.332 21 F C 0.647 176.390 175.800 -0.095 0.000 1.096 21 F CA 0.587 58.538 58.000 -0.083 0.000 1.105 21 F CB 2.042 41.008 39.000 -0.056 0.000 1.189 21 F HN 0.272 8.580 8.300 0.014 0.000 0.515 22 T N -0.036 114.551 114.554 0.056 0.000 2.669 22 T HA 0.270 4.617 4.350 -0.005 0.000 0.283 22 T C -2.035 172.639 174.700 -0.044 0.000 1.019 22 T CA -2.062 60.021 62.100 -0.028 0.000 1.039 22 T CB 1.956 70.763 68.868 -0.103 0.000 1.374 22 T HN 0.618 8.785 8.240 0.056 0.108 0.523 23 T N -3.262 111.251 114.554 -0.067 0.000 2.916 23 T HA 0.217 4.541 4.350 -0.043 0.000 0.292 23 T C 0.323 174.965 174.700 -0.097 0.000 1.064 23 T CA -2.070 59.996 62.100 -0.057 0.000 1.011 23 T CB 2.320 71.167 68.868 -0.034 0.000 1.152 23 T HN -0.518 7.677 8.240 -0.076 0.000 0.510 24 I N 2.073 122.602 120.570 -0.069 0.000 2.454 24 I HA -0.292 3.796 4.170 -0.136 0.000 0.254 24 I C 1.146 177.185 176.117 -0.129 0.000 1.156 24 I CA 0.880 62.130 61.300 -0.085 0.000 1.433 24 I CB 0.228 38.237 38.000 0.015 0.000 1.082 24 I HN 0.719 8.913 8.210 -0.027 0.000 0.432 25 E N -2.887 117.256 120.200 -0.095 0.000 2.273 25 E HA -0.294 3.993 4.350 -0.106 0.000 0.198 25 E C 0.518 177.019 176.600 -0.166 0.000 1.002 25 E CA 2.459 58.795 56.400 -0.107 0.000 0.828 25 E CB -0.788 28.874 29.700 -0.063 0.000 0.747 25 E HN 0.512 8.805 8.360 -0.065 0.028 0.491 26 N N -3.511 115.083 118.700 -0.175 0.000 2.412 26 N HA 0.002 4.649 4.740 -0.154 0.000 0.184 26 N C -0.458 174.860 175.510 -0.320 0.000 1.101 26 N CA 1.075 54.012 53.050 -0.189 0.000 0.881 26 N CB 1.025 39.437 38.487 -0.125 0.000 0.969 26 N HN -0.578 7.662 8.380 -0.151 0.049 0.459 27 Q N -2.797 116.721 119.800 -0.470 0.000 3.112 27 Q HA 0.484 4.082 4.340 -1.236 0.000 0.300 27 Q C -2.067 173.386 176.000 -0.911 0.000 0.760 27 Q CA -1.805 53.522 55.803 -0.795 0.000 0.979 27 Q CB 0.192 28.718 28.738 -0.352 0.000 1.512 27 Q HN 0.013 7.868 8.270 -0.369 0.193 0.378 28 P HA 0.046 4.497 4.420 -0.226 -0.167 0.234 28 P C -0.159 177.030 177.300 -0.185 0.000 1.167 28 P CA 1.622 64.476 63.100 -0.410 0.000 0.763 28 P CB -0.000 31.530 31.700 -0.282 0.000 0.835 29 W N -4.403 116.978 121.300 0.136 0.000 3.278 29 W HA 0.357 5.202 4.660 0.093 -0.129 0.308 29 W C -1.096 175.507 176.519 0.141 0.000 1.253 29 W CA -3.402 54.011 57.345 0.114 0.000 1.759 29 W CB -0.785 28.725 29.460 0.084 0.000 1.093 29 W HN -0.669 6.530 8.180 -1.473 0.097 0.648 30 F N 4.206 124.194 119.950 0.064 0.000 2.484 30 F HA 0.218 5.042 4.527 0.253 -0.145 0.360 30 F C -1.960 173.945 175.800 0.175 0.000 1.101 30 F CA 0.302 58.392 58.000 0.150 0.000 1.251 30 F CB 1.729 40.748 39.000 0.030 0.000 1.132 30 F HN -0.174 7.962 8.300 0.016 0.174 0.570 31 A N 6.181 128.671 122.820 -0.550 0.000 2.365 31 A HA 0.832 5.339 4.320 0.070 -0.145 0.318 31 A C -2.512 174.889 177.584 -0.305 0.000 1.091 31 A CA -2.368 49.549 52.037 -0.199 0.000 0.763 31 A CB 3.612 22.557 19.000 -0.093 0.000 1.248 31 A HN 0.432 7.918 8.150 -0.950 0.095 0.442 32 A N 1.968 124.890 122.820 0.169 0.000 2.287 32 A HA 0.450 4.989 4.320 0.366 0.000 0.317 32 A C -2.006 175.720 177.584 0.237 0.000 1.220 32 A CA -1.751 50.503 52.037 0.362 0.000 0.835 32 A CB 1.597 20.974 19.000 0.629 0.000 1.180 32 A HN 0.508 8.839 8.150 0.302 0.000 0.500 33 I N 3.856 124.394 120.570 -0.054 0.000 2.404 33 I HA 0.690 5.189 4.170 0.253 -0.178 0.293 33 I C -1.058 174.957 176.117 -0.170 0.000 0.992 33 I CA -1.149 60.160 61.300 0.014 0.000 1.149 33 I CB 1.730 39.726 38.000 -0.007 0.000 1.315 33 I HN 0.096 8.166 8.210 -0.233 0.000 0.446 34 Y N 4.870 125.305 120.300 0.225 0.000 2.630 34 Y HA 0.758 5.511 4.550 0.140 -0.119 0.337 34 Y C -1.244 174.753 175.900 0.162 0.000 1.051 34 Y CA -1.986 56.234 58.100 0.200 0.000 1.121 34 Y CB 4.609 43.226 38.460 0.262 0.000 1.299 34 Y HN 1.019 9.614 8.280 0.526 0.000 0.498 35 R N -0.535 120.090 120.500 0.208 0.000 2.686 35 R HA 0.748 5.149 4.340 -0.161 -0.158 0.286 35 R C -1.295 175.001 176.300 -0.005 0.000 0.969 35 R CA -1.917 54.144 56.100 -0.066 0.000 0.898 35 R CB 4.524 34.680 30.300 -0.240 0.000 1.183 35 R HN 0.903 9.221 8.270 0.253 0.103 0.456 36 R N 5.064 125.526 120.500 -0.063 0.000 2.428 36 R HA 0.189 4.537 4.340 0.014 0.000 0.294 36 R C -0.742 175.529 176.300 -0.047 0.000 1.000 36 R CA -0.522 55.565 56.100 -0.022 0.000 0.960 36 R CB 1.198 31.489 30.300 -0.016 0.000 1.076 36 R HN 0.762 8.946 8.270 -0.144 0.000 0.475 37 S N 1.226 116.929 115.700 0.004 0.000 3.155 37 S HA -0.358 4.116 4.470 0.006 0.000 0.459 37 S C -0.678 173.936 174.600 0.023 0.000 1.302 37 S CA 1.070 59.277 58.200 0.011 0.000 1.003 37 S CB 0.295 63.504 63.200 0.016 0.000 0.627 37 S HN 0.171 8.483 8.310 0.003 0.000 0.404 38 V N -3.189 116.750 119.914 0.041 0.000 2.656 38 V HA 0.687 5.052 4.120 0.073 -0.201 0.307 38 V C -0.954 175.235 176.094 0.158 0.000 1.051 38 V CA -1.528 60.823 62.300 0.085 0.000 0.893 38 V CB 2.917 34.774 31.823 0.055 0.000 0.999 38 V HN -0.226 7.984 8.190 0.033 0.000 0.426 39 T N 1.420 116.098 114.554 0.206 0.000 2.930 39 T HA 0.221 4.727 4.350 0.259 0.000 0.290 39 T C -1.661 173.260 174.700 0.368 0.000 1.052 39 T CA -2.207 60.042 62.100 0.250 0.000 1.017 39 T CB 2.247 71.198 68.868 0.139 0.000 1.137 39 T HN 0.398 8.740 8.240 0.170 0.000 0.511 40 Y N 2.034 122.447 120.300 0.188 0.000 2.304 40 Y HA 0.004 4.472 4.550 -0.309 -0.103 0.327 40 Y C -1.238 174.681 175.900 0.031 0.000 1.209 40 Y CA 1.482 59.559 58.100 -0.038 0.000 1.299 40 Y CB 1.410 39.846 38.460 -0.038 0.000 1.249 40 Y HN 0.005 8.541 8.280 0.427 0.000 0.519 41 V N 4.860 124.431 119.914 -0.572 0.000 3.050 41 V HA -0.003 4.002 4.120 -0.192 0.000 0.223 41 V C -1.065 174.619 176.094 -0.683 0.000 1.162 41 V CA 0.978 63.024 62.300 -0.424 0.000 1.247 41 V CB 2.701 34.366 31.823 -0.263 0.000 1.125 41 V HN 0.450 8.051 8.190 -0.982 0.000 0.508 42 c N -5.431 112.628 118.600 -0.902 0.000 3.336 42 c HA 0.177 4.447 4.570 -0.500 0.000 0.339 42 c C -1.718 172.073 174.090 -0.498 0.000 1.468 42 c CA -0.671 55.280 56.329 -0.629 0.000 1.287 42 c CB 3.872 46.106 42.510 -0.460 0.000 1.682 42 c HN -0.755 6.945 8.230 -0.883 0.000 0.451 43 G N -1.363 107.359 108.800 -0.131 0.000 2.557 43 G HA2 0.755 4.771 3.960 -0.115 0.000 0.302 43 G HA3 0.755 4.773 3.960 0.096 0.000 0.302 43 G C -2.345 172.429 174.900 -0.211 0.000 1.311 43 G CA -1.294 43.750 45.100 -0.093 0.000 1.030 43 G HN 0.488 8.732 8.290 -0.076 0.000 0.509 44 G N -3.788 104.783 108.800 -0.381 0.000 2.548 44 G HA2 0.591 4.753 3.960 -0.078 0.000 0.301 44 G HA3 0.591 4.476 3.960 -0.126 0.000 0.301 44 G C -2.807 171.988 174.900 -0.176 0.000 1.349 44 G CA 0.326 45.320 45.100 -0.178 0.000 0.792 44 G HN -0.440 7.344 8.290 -0.842 0.000 0.481 45 S N -1.114 114.569 115.700 -0.029 0.000 2.549 45 S HA 0.879 5.642 4.470 0.122 -0.219 0.280 45 S C -1.596 173.049 174.600 0.076 0.000 1.109 45 S CA -0.836 57.409 58.200 0.076 0.000 0.905 45 S CB 4.424 67.685 63.200 0.101 0.000 1.081 45 S HN 0.471 8.773 8.310 -0.014 0.000 0.477 46 L N 3.960 125.263 121.223 0.133 0.000 2.281 46 L HA 0.281 4.790 4.340 0.054 -0.137 0.285 46 L C -1.002 175.925 176.870 0.095 0.000 1.074 46 L CA -0.231 54.667 54.840 0.097 0.000 0.817 46 L CB 0.956 43.085 42.059 0.117 0.000 1.168 46 L HN 0.345 8.713 8.230 0.230 0.000 0.434 47 M N 5.950 125.598 119.600 0.081 0.000 2.412 47 M HA 0.079 4.574 4.480 0.026 0.000 0.263 47 M C 0.111 176.452 176.300 0.069 0.000 1.122 47 M CA 2.619 57.954 55.300 0.057 0.000 1.179 47 M CB 1.585 34.215 32.600 0.052 0.000 1.335 47 M HN 0.562 8.908 8.290 0.094 0.000 0.465 48 S N -4.554 111.212 115.700 0.110 0.000 2.651 48 S HA 0.443 4.962 4.470 0.080 0.000 0.279 48 S C -1.570 173.079 174.600 0.081 0.000 1.148 48 S CA -2.044 56.222 58.200 0.110 0.000 0.837 48 S CB 1.043 64.342 63.200 0.164 0.000 1.138 48 S HN -0.769 7.626 8.310 0.142 0.000 0.478 49 P HA -0.282 4.137 4.420 -0.001 0.000 0.222 49 P C -0.068 177.174 177.300 -0.097 0.000 1.157 49 P CA 2.714 65.813 63.100 -0.001 0.000 0.905 49 P CB 0.009 31.721 31.700 0.020 0.000 0.792 50 c N -8.443 110.099 118.600 -0.097 0.000 3.104 50 c HA 0.273 4.631 4.570 -0.353 0.000 0.284 50 c C -1.234 172.592 174.090 -0.440 0.000 1.326 50 c CA -1.253 54.890 56.329 -0.310 0.000 1.725 50 c CB -1.126 41.165 42.510 -0.365 0.000 2.156 50 c HN -0.106 8.111 8.230 0.011 0.019 0.638 51 W N -1.238 119.986 121.300 -0.126 0.000 2.785 51 W HA 0.579 5.344 4.660 -0.134 -0.186 0.333 51 W C -1.722 174.730 176.519 -0.112 0.000 1.062 51 W CA -1.091 56.183 57.345 -0.118 0.000 1.233 51 W CB 3.454 32.860 29.460 -0.090 0.000 1.413 51 W HN -0.067 8.047 8.180 0.091 0.120 0.489 52 V N 2.442 122.423 119.914 0.113 0.000 2.769 52 V HA 0.904 5.254 4.120 0.048 -0.201 0.312 52 V C -1.957 174.177 176.094 0.067 0.000 1.061 52 V CA -1.769 60.554 62.300 0.039 0.000 0.931 52 V CB 4.130 35.927 31.823 -0.044 0.000 1.010 52 V HN 0.839 9.092 8.190 0.106 0.000 0.433 53 I N 5.261 125.859 120.570 0.046 0.000 2.646 53 I HA 0.954 5.332 4.170 0.048 -0.179 0.299 53 I C -2.187 173.942 176.117 0.021 0.000 1.036 53 I CA -2.740 58.586 61.300 0.043 0.000 1.074 53 I CB 3.167 41.198 38.000 0.051 0.000 1.258 53 I HN 0.549 8.781 8.210 0.037 0.000 0.430 54 S N 5.772 121.486 115.700 0.023 0.000 3.576 54 S HA 0.486 5.149 4.470 0.015 -0.184 0.321 54 S C -2.205 172.409 174.600 0.023 0.000 1.174 54 S CA -1.510 56.711 58.200 0.035 0.000 1.102 54 S CB 1.996 65.262 63.200 0.109 0.000 1.467 54 S HN 0.533 8.857 8.310 0.023 0.000 0.701 55 A N -0.242 122.593 122.820 0.026 0.000 2.330 55 A HA 0.523 4.930 4.320 -0.056 -0.120 0.313 55 A C 0.334 177.890 177.584 -0.045 0.000 1.124 55 A CA -1.302 50.707 52.037 -0.046 0.000 0.774 55 A CB 2.033 20.981 19.000 -0.087 0.000 1.198 55 A HN 0.318 8.495 8.150 0.044 0.000 0.465 56 T N 7.560 122.057 114.554 -0.095 0.000 2.685 56 T HA -0.477 3.896 4.350 0.040 0.000 0.268 56 T C 1.380 175.877 174.700 -0.338 0.000 1.034 56 T CA 4.689 66.688 62.100 -0.169 0.000 1.149 56 T CB -0.263 68.400 68.868 -0.343 0.000 0.860 56 T HN 0.769 8.938 8.240 -0.116 0.001 0.449 57 H N -1.035 117.699 119.070 -0.560 0.000 2.560 57 H HA -0.205 4.019 4.556 -0.553 0.000 0.283 57 H C 1.028 176.159 175.328 -0.329 0.000 1.028 57 H CA 2.124 57.875 56.048 -0.495 0.000 1.221 57 H CB -1.244 28.195 29.762 -0.539 0.000 1.363 57 H HN -0.103 8.310 8.280 -0.332 -0.332 0.594 58 c N -1.458 116.706 118.600 -0.727 0.000 2.467 58 c HA -0.153 3.961 4.570 -0.761 0.000 0.279 58 c C -0.200 173.326 174.090 -0.941 0.000 1.347 58 c CA 2.397 58.165 56.329 -0.935 0.000 1.748 58 c CB -1.313 40.475 42.510 -1.204 0.000 1.977 58 c HN -0.408 7.284 8.230 -0.598 0.179 0.501 59 F N -1.879 117.920 119.950 -0.251 0.000 2.457 59 F HA 0.447 4.929 4.527 -0.075 0.000 0.330 59 F C -0.895 174.861 175.800 -0.073 0.000 1.069 59 F CA -2.309 55.588 58.000 -0.173 0.000 1.009 59 F CB 0.755 39.576 39.000 -0.299 0.000 1.276 59 F HN -0.672 7.310 8.300 -0.303 0.137 0.492 60 P HA 0.325 4.910 4.420 0.275 0.000 0.439 60 P C -1.637 175.791 177.300 0.214 0.000 1.315 60 P CA -0.215 63.016 63.100 0.219 0.000 1.657 60 P CB 0.452 32.225 31.700 0.122 0.000 2.142 61 K N 0.828 121.397 120.400 0.282 0.000 2.177 61 K HA 0.236 4.637 4.320 0.135 0.000 0.238 61 K C 0.941 177.712 176.600 0.285 0.000 1.015 61 K CA -1.151 55.250 56.287 0.190 0.000 0.922 61 K CB 0.552 33.115 32.500 0.104 0.000 1.127 61 K HN -0.362 8.099 8.250 0.352 0.000 0.469 62 E N -1.932 118.343 120.200 0.124 0.000 3.520 62 E HA -0.373 4.015 4.350 0.064 0.000 0.263 62 E C 1.445 178.084 176.600 0.063 0.000 0.708 62 E CA 2.705 59.150 56.400 0.075 0.000 0.884 62 E CB -0.363 29.363 29.700 0.043 0.000 1.469 62 E HN 0.831 9.255 8.360 0.107 0.000 0.446 63 D N -1.997 118.437 120.400 0.056 0.000 2.363 63 D HA 0.239 4.863 4.640 -0.027 0.000 0.214 63 D C -1.709 174.525 176.300 -0.110 0.000 1.093 63 D CA -0.705 53.258 54.000 -0.062 0.000 0.837 63 D CB 0.575 41.276 40.800 -0.165 0.000 0.948 63 D HN 0.211 8.537 8.370 0.114 0.112 0.507 64 Y N -1.567 118.783 120.300 0.083 0.000 2.420 64 Y HA 0.490 5.284 4.550 0.135 -0.164 0.334 64 Y C -0.856 175.109 175.900 0.109 0.000 1.094 64 Y CA -0.353 57.820 58.100 0.121 0.000 1.126 64 Y CB 2.820 41.378 38.460 0.163 0.000 1.217 64 Y HN -0.484 7.822 8.280 0.298 0.152 0.462 65 I N -0.138 120.618 120.570 0.310 0.000 2.569 65 I HA 0.372 4.731 4.170 0.117 -0.119 0.296 65 I C -1.379 174.901 176.117 0.271 0.000 1.028 65 I CA -2.945 58.472 61.300 0.194 0.000 1.082 65 I CB 2.849 40.930 38.000 0.134 0.000 1.264 65 I HN 0.717 9.041 8.210 0.381 0.114 0.429 66 V N 5.129 125.134 119.914 0.151 0.000 2.604 66 V HA 0.617 5.132 4.120 0.348 -0.187 0.305 66 V C -1.536 174.668 176.094 0.182 0.000 1.043 66 V CA -1.673 60.771 62.300 0.239 0.000 0.888 66 V CB 2.898 34.819 31.823 0.162 0.000 0.995 66 V HN 0.143 8.368 8.190 0.059 0.000 0.429 67 Y N 3.791 124.316 120.300 0.375 0.000 2.462 67 Y HA 0.773 5.735 4.550 0.329 -0.214 0.346 67 Y C -1.010 175.087 175.900 0.328 0.000 0.976 67 Y CA -1.843 56.465 58.100 0.347 0.000 1.044 67 Y CB 4.212 42.870 38.460 0.331 0.000 1.230 67 Y HN 0.692 9.302 8.280 0.550 0.000 0.455 68 L N -0.585 120.925 121.223 0.478 0.000 2.341 68 L HA 0.557 5.089 4.340 0.320 0.000 0.267 68 L C 0.694 177.753 176.870 0.315 0.000 1.009 68 L CA -1.511 53.543 54.840 0.357 0.000 0.819 68 L CB 3.756 46.018 42.059 0.340 0.000 1.323 68 L HN 0.604 9.127 8.230 0.488 0.000 0.425 69 G N -0.841 108.108 108.800 0.248 0.000 2.246 69 G HA2 -0.445 3.739 3.960 0.137 0.000 0.273 69 G HA3 -0.445 3.611 3.960 0.160 0.000 0.273 69 G C -1.372 173.642 174.900 0.190 0.000 1.055 69 G CA 0.351 45.560 45.100 0.181 0.000 0.851 69 G HN 0.554 8.987 8.290 0.238 0.000 0.500 70 R N -1.649 119.004 120.500 0.254 0.000 2.387 70 R HA 0.139 4.572 4.340 0.156 0.000 0.314 70 R C -1.635 174.824 176.300 0.263 0.000 0.958 70 R CA -0.926 55.318 56.100 0.238 0.000 0.846 70 R CB 1.581 32.057 30.300 0.293 0.000 1.147 70 R HN -0.253 8.206 8.270 0.315 0.000 0.447 71 S N 3.163 118.972 115.700 0.182 0.000 2.502 71 S HA 0.029 4.571 4.470 0.121 0.000 0.215 71 S C -0.520 174.239 174.600 0.265 0.000 1.009 71 S CA 1.153 59.447 58.200 0.156 0.000 0.908 71 S CB 1.569 64.805 63.200 0.060 0.000 0.801 71 S HN 0.789 9.175 8.310 0.126 0.000 0.505 72 R N -0.722 119.912 120.500 0.222 0.000 2.832 72 R HA 0.579 5.265 4.340 0.302 -0.165 0.271 72 R C -0.522 175.725 176.300 -0.088 0.000 0.996 72 R CA -1.208 54.982 56.100 0.150 0.000 0.977 72 R CB 2.826 33.136 30.300 0.016 0.000 1.168 72 R HN -0.943 7.418 8.270 0.151 0.000 0.482 73 L N 0.535 121.549 121.223 -0.348 0.000 2.023 73 L HA -0.112 3.511 4.340 -1.194 0.000 0.205 73 L C 0.964 177.683 176.870 -0.251 0.000 1.073 73 L CA 2.281 56.698 54.840 -0.706 0.000 0.745 73 L CB 0.978 42.599 42.059 -0.730 0.000 0.900 73 L HN 0.537 8.583 8.230 -0.129 0.107 0.435 74 N N -2.930 115.668 118.700 -0.170 0.000 2.187 74 N HA 0.080 4.721 4.740 -0.164 0.000 0.212 74 N C -0.610 174.810 175.510 -0.149 0.000 1.152 74 N CA 0.392 53.360 53.050 -0.138 0.000 0.872 74 N CB 1.517 39.956 38.487 -0.080 0.000 1.025 74 N HN -0.190 8.414 8.380 -0.155 -0.316 0.514 75 S N 0.673 116.291 115.700 -0.137 0.000 2.566 75 S HA 0.307 4.707 4.470 -0.117 0.000 0.298 75 S C -1.391 173.133 174.600 -0.127 0.000 1.083 75 S CA -1.205 56.927 58.200 -0.113 0.000 0.978 75 S CB 2.036 65.191 63.200 -0.075 0.000 1.073 75 S HN -0.334 7.897 8.310 -0.132 0.000 0.491 76 N N 1.048 119.681 118.700 -0.111 0.000 2.399 76 N HA -0.026 4.752 4.740 -0.151 -0.129 0.250 76 N C -0.467 175.015 175.510 -0.048 0.000 1.272 76 N CA 0.751 53.741 53.050 -0.099 0.000 0.928 76 N CB 0.868 39.313 38.487 -0.070 0.000 1.158 76 N HN 0.128 8.451 8.380 -0.096 0.000 0.463 77 T N 0.397 114.938 114.554 -0.021 0.000 2.900 77 T HA 0.190 4.542 4.350 0.002 0.000 0.295 77 T C -1.250 173.461 174.700 0.018 0.000 1.044 77 T CA -0.583 61.523 62.100 0.010 0.000 0.995 77 T CB 2.281 71.174 68.868 0.041 0.000 1.072 77 T HN -0.118 8.388 8.240 -0.022 -0.279 0.473 78 Q N 4.108 123.918 119.800 0.017 0.000 2.293 78 Q HA -0.032 4.320 4.340 0.019 0.000 0.251 78 Q C 0.836 176.857 176.000 0.034 0.000 0.930 78 Q CA 0.722 56.536 55.803 0.020 0.000 0.893 78 Q CB 0.407 29.151 28.738 0.011 0.000 1.215 78 Q HN 0.320 8.597 8.270 0.012 0.000 0.425 79 G N 4.633 113.457 108.800 0.040 0.000 2.232 79 G HA2 -0.272 3.714 3.960 0.044 0.000 0.226 79 G HA3 -0.272 3.718 3.960 0.050 0.000 0.226 79 G C -0.835 174.113 174.900 0.080 0.000 0.996 79 G CA -0.485 44.646 45.100 0.052 0.000 0.626 79 G HN 0.400 8.710 8.290 0.034 0.000 0.509 80 E N 0.475 120.733 120.200 0.097 0.000 2.422 80 E HA 0.012 4.634 4.350 0.181 -0.163 0.260 80 E C -0.595 176.090 176.600 0.140 0.000 1.108 80 E CA 0.021 56.517 56.400 0.160 0.000 0.943 80 E CB 0.663 30.479 29.700 0.194 0.000 0.961 80 E HN -0.725 7.601 8.360 0.078 0.080 0.443 81 M N 1.510 121.214 119.600 0.173 0.000 2.530 81 M HA 0.280 4.695 4.480 -0.108 0.000 0.307 81 M C -1.775 174.444 176.300 -0.134 0.000 1.161 81 M CA -0.631 54.647 55.300 -0.036 0.000 0.903 81 M CB 4.880 37.489 32.600 0.015 0.000 1.711 81 M HN 0.344 8.690 8.290 0.267 0.104 0.451 82 K N 3.445 123.529 120.400 -0.527 0.000 2.270 82 K HA 0.783 4.795 4.320 -0.799 -0.171 0.255 82 K C -1.460 174.618 176.600 -0.870 0.000 0.936 82 K CA -1.139 54.715 56.287 -0.721 0.000 0.809 82 K CB 2.713 34.838 32.500 -0.625 0.000 1.131 82 K HN 0.196 8.107 8.250 -0.565 0.000 0.427 83 F N 1.741 121.534 119.950 -0.262 0.000 2.629 83 F HA 0.139 4.653 4.527 -0.125 -0.063 0.316 83 F C -2.110 173.614 175.800 -0.126 0.000 1.081 83 F CA -0.608 57.303 58.000 -0.148 0.000 0.954 83 F CB 3.874 42.809 39.000 -0.108 0.000 1.337 83 F HN 0.639 8.825 8.300 -0.191 0.000 0.474 84 E N -1.354 118.910 120.200 0.106 0.000 2.232 84 E HA 0.457 4.836 4.350 0.048 0.000 0.265 84 E C -0.730 175.897 176.600 0.045 0.000 1.001 84 E CA -2.536 53.894 56.400 0.049 0.000 0.870 84 E CB 2.698 32.408 29.700 0.016 0.000 1.175 84 E HN 0.705 9.149 8.360 0.140 0.000 0.407 85 V N 2.095 122.024 119.914 0.025 0.000 2.348 85 V HA 0.042 4.249 4.120 -0.081 -0.136 0.270 85 V C -0.607 175.448 176.094 -0.065 0.000 1.037 85 V CA 0.062 62.339 62.300 -0.040 0.000 0.872 85 V CB -0.552 31.257 31.823 -0.024 0.000 1.002 85 V HN 0.640 8.860 8.190 0.050 0.000 0.464 86 E N 7.669 127.796 120.200 -0.122 0.000 2.086 86 E HA -0.256 4.049 4.350 -0.075 0.000 0.190 86 E C -1.084 175.441 176.600 -0.126 0.000 0.975 86 E CA 2.235 58.563 56.400 -0.121 0.000 0.813 86 E CB 1.338 30.938 29.700 -0.167 0.000 0.768 86 E HN 0.680 8.833 8.360 -0.166 0.107 0.457 87 N N -3.034 115.557 118.700 -0.182 0.000 2.225 87 N HA 0.227 4.919 4.740 -0.080 0.000 0.298 87 N C -2.237 173.190 175.510 -0.139 0.000 1.076 87 N CA -0.706 52.267 53.050 -0.127 0.000 0.792 87 N CB 3.119 41.548 38.487 -0.097 0.000 1.498 87 N HN -0.494 7.738 8.380 -0.247 0.000 0.474 88 L N 4.300 125.452 121.223 -0.119 0.000 2.388 88 L HA 0.466 4.755 4.340 -0.284 -0.120 0.267 88 L C -1.235 175.549 176.870 -0.142 0.000 0.995 88 L CA -0.296 54.416 54.840 -0.213 0.000 0.864 88 L CB 1.526 43.437 42.059 -0.247 0.000 1.216 88 L HN 0.403 8.588 8.230 -0.076 0.000 0.430 89 I N 7.548 128.046 120.570 -0.120 0.000 2.328 89 I HA 0.213 4.354 4.170 -0.048 0.000 0.287 89 I C -1.627 174.483 176.117 -0.012 0.000 1.012 89 I CA -0.624 60.633 61.300 -0.073 0.000 1.195 89 I CB 0.494 38.390 38.000 -0.173 0.000 1.350 89 I HN 0.986 9.119 8.210 -0.128 0.000 0.464 90 L N 5.616 126.853 121.223 0.023 0.000 2.352 90 L HA 0.445 4.804 4.340 0.032 0.000 0.269 90 L C -0.792 176.187 176.870 0.182 0.000 1.034 90 L CA -1.809 53.064 54.840 0.054 0.000 0.806 90 L CB 2.067 44.127 42.059 0.001 0.000 1.244 90 L HN 0.458 8.697 8.230 0.015 0.000 0.447 91 H N 2.197 121.276 119.070 0.014 0.000 2.646 91 H HA -0.010 4.614 4.556 0.114 0.000 0.325 91 H C -0.631 174.739 175.328 0.071 0.000 1.075 91 H CA 0.508 56.519 56.048 -0.062 0.000 1.421 91 H CB 1.681 31.186 29.762 -0.429 0.000 1.461 91 H HN 0.148 8.480 8.280 0.086 0.000 0.525 92 K N 7.316 127.722 120.400 0.008 0.000 2.298 92 K HA -0.007 4.397 4.320 0.140 0.000 0.280 92 K C -1.356 175.348 176.600 0.174 0.000 1.032 92 K CA 0.222 56.569 56.287 0.101 0.000 0.958 92 K CB -0.468 32.078 32.500 0.077 0.000 0.978 92 K HN 0.331 8.480 8.250 -0.168 0.000 0.472 93 D N -4.533 115.981 120.400 0.190 0.000 3.134 93 D HA -0.342 4.363 4.640 0.107 0.000 0.210 93 D C -2.055 174.360 176.300 0.190 0.000 1.050 93 D CA 0.883 54.988 54.000 0.174 0.000 0.954 93 D CB -2.259 38.662 40.800 0.202 0.000 1.069 93 D HN 0.323 8.794 8.370 0.169 0.000 0.442 94 Y N 0.141 120.515 120.300 0.124 0.000 2.319 94 Y HA -0.079 4.749 4.550 0.089 -0.225 0.328 94 Y C -1.186 174.776 175.900 0.103 0.000 1.133 94 Y CA 0.385 58.546 58.100 0.101 0.000 1.265 94 Y CB 1.025 39.537 38.460 0.087 0.000 1.218 94 Y HN -0.789 7.652 8.280 0.320 0.032 0.508 95 S N 6.122 121.312 115.700 -0.850 0.000 2.588 95 S HA 0.312 4.461 4.470 -0.535 0.000 0.275 95 S C -1.948 172.260 174.600 -0.654 0.000 1.130 95 S CA -1.032 56.812 58.200 -0.595 0.000 0.855 95 S CB 4.091 67.162 63.200 -0.215 0.000 1.116 95 S HN 0.049 7.920 8.310 -0.732 0.000 0.472 96 A N 0.908 123.486 122.820 -0.403 0.000 2.479 96 A HA 0.829 5.060 4.320 -0.507 -0.215 0.296 96 A C 0.999 178.418 177.584 -0.276 0.000 1.121 96 A CA -1.374 50.444 52.037 -0.366 0.000 0.743 96 A CB 1.762 20.654 19.000 -0.180 0.000 1.323 96 A HN 0.345 8.322 8.150 -0.288 0.000 0.415 97 L N 0.157 121.096 121.223 -0.473 0.000 2.403 97 L HA -0.462 3.581 4.340 -0.495 0.000 0.237 97 L C 0.463 176.419 176.870 -1.524 0.000 1.138 97 L CA 2.286 56.688 54.840 -0.731 0.000 0.841 97 L CB -0.331 41.339 42.059 -0.648 0.000 0.979 97 L HN 0.505 8.452 8.230 -0.472 0.000 0.435 98 A N -4.222 117.574 122.820 -1.707 0.000 2.304 98 A HA 0.064 2.030 4.320 -3.924 0.000 0.271 98 A C -1.601 175.130 177.584 -1.422 0.000 1.091 98 A CA -0.696 50.029 52.037 -2.186 0.000 0.812 98 A CB 1.644 19.803 19.000 -1.402 0.000 1.056 98 A HN -0.485 7.101 8.150 -1.149 -0.125 0.489 99 H N 0.056 118.506 119.070 -1.034 0.000 2.547 99 H HA 0.799 5.261 4.556 -0.519 -0.217 0.342 99 H C -0.407 174.649 175.328 -0.453 0.000 1.048 99 H CA -1.334 54.414 56.048 -0.500 0.000 1.204 99 H CB 2.197 31.899 29.762 -0.100 0.000 1.493 99 H HN 0.164 7.721 8.280 -1.206 0.000 0.511 100 H N 3.070 122.064 119.070 -0.126 0.000 2.499 100 H HA 0.264 4.849 4.556 0.047 0.000 0.340 100 H C 0.026 175.370 175.328 0.026 0.000 1.148 100 H CA -0.927 55.098 56.048 -0.037 0.000 1.215 100 H CB 3.041 32.739 29.762 -0.107 0.000 1.529 100 H HN 0.787 8.792 8.280 -0.264 0.117 0.510 101 N N -1.267 117.513 118.700 0.133 0.000 2.705 101 N HA -0.394 4.251 4.740 -0.159 0.000 0.255 101 N C -1.494 173.929 175.510 -0.144 0.000 1.008 101 N CA 1.185 54.161 53.050 -0.123 0.000 0.742 101 N CB -0.566 37.824 38.487 -0.160 0.000 0.906 101 N HN 0.583 9.085 8.380 0.203 0.000 0.541 102 D N -1.282 119.071 120.400 -0.078 0.000 2.631 102 D HA 0.082 4.774 4.640 0.088 0.000 0.227 102 D C -1.874 174.297 176.300 -0.215 0.000 1.146 102 D CA -0.365 53.632 54.000 -0.005 0.000 1.009 102 D CB -0.527 40.376 40.800 0.172 0.000 1.057 102 D HN 0.043 8.373 8.370 -0.067 0.000 0.509 103 I N 1.305 121.670 120.570 -0.342 0.000 2.802 103 I HA 0.790 5.021 4.170 -0.188 -0.174 0.298 103 I C -2.991 173.048 176.117 -0.130 0.000 1.176 103 I CA -2.115 59.003 61.300 -0.304 0.000 1.025 103 I CB 4.208 41.834 38.000 -0.623 0.000 1.243 103 I HN -0.649 7.306 8.210 -0.357 0.041 0.424 104 A N 5.633 128.461 122.820 0.013 0.000 2.539 104 A HA 0.900 5.450 4.320 0.186 -0.119 0.296 104 A C -2.443 175.178 177.584 0.061 0.000 1.073 104 A CA -1.590 50.480 52.037 0.055 0.000 0.700 104 A CB 3.991 22.929 19.000 -0.104 0.000 1.296 104 A HN 0.532 8.609 8.150 0.007 0.078 0.405 105 L N -0.562 120.680 121.223 0.033 0.000 2.362 105 L HA 0.861 5.416 4.340 0.080 -0.167 0.271 105 L C -1.587 175.290 176.870 0.011 0.000 1.002 105 L CA -1.433 53.445 54.840 0.065 0.000 0.818 105 L CB 4.026 46.113 42.059 0.048 0.000 1.298 105 L HN 0.603 8.845 8.230 0.020 0.000 0.420 106 L N 1.397 122.637 121.223 0.029 0.000 2.376 106 L HA 0.724 5.147 4.340 -0.193 -0.199 0.275 106 L C -1.662 175.087 176.870 -0.202 0.000 0.987 106 L CA -0.852 53.902 54.840 -0.143 0.000 0.828 106 L CB 3.189 45.120 42.059 -0.214 0.000 1.249 106 L HN 1.021 9.320 8.230 0.115 0.000 0.409 107 K N 4.466 124.608 120.400 -0.429 0.000 2.156 107 K HA 0.845 4.714 4.320 -1.090 -0.203 0.271 107 K C -0.728 175.587 176.600 -0.474 0.000 0.995 107 K CA -1.560 54.206 56.287 -0.867 0.000 0.890 107 K CB 2.588 34.410 32.500 -1.130 0.000 1.073 107 K HN 0.788 8.723 8.250 -0.329 0.117 0.454 108 I N 0.571 120.868 120.570 -0.455 0.000 2.750 108 I HA 1.025 5.281 4.170 -0.170 -0.188 0.308 108 I C -1.264 174.748 176.117 -0.175 0.000 1.016 108 I CA -2.656 58.475 61.300 -0.281 0.000 1.098 108 I CB 3.328 41.041 38.000 -0.478 0.000 1.279 108 I HN 0.171 8.038 8.210 -0.571 0.000 0.454 109 R N 2.363 122.888 120.500 0.041 0.000 2.707 109 R HA 0.457 4.851 4.340 0.090 0.000 0.272 109 R C -0.483 175.955 176.300 0.230 0.000 1.011 109 R CA -1.730 54.428 56.100 0.098 0.000 0.893 109 R CB 4.143 34.439 30.300 -0.007 0.000 1.233 109 R HN 0.153 8.489 8.270 0.111 0.000 0.464 110 R N 0.497 121.024 120.500 0.045 0.000 2.211 110 R HA -0.329 4.036 4.340 0.042 0.000 0.329 110 R C -1.072 175.317 176.300 0.149 0.000 0.985 110 R CA 1.493 57.635 56.100 0.070 0.000 1.039 110 R CB -0.347 29.990 30.300 0.062 0.000 0.784 110 R HN 0.374 8.671 8.270 0.045 0.000 0.425 111 c N -0.949 117.722 118.600 0.120 0.000 2.604 111 c HA 0.109 4.729 4.570 0.083 0.000 0.416 111 c C 0.281 174.487 174.090 0.193 0.000 1.566 111 c CA -1.626 54.752 56.329 0.081 0.000 1.812 111 c CB 1.455 43.931 42.510 -0.057 0.000 2.028 111 c HN -0.001 8.276 8.230 0.078 0.000 0.489 112 A N 0.292 123.106 122.820 -0.009 0.000 2.466 112 A HA -0.130 4.451 4.320 0.436 0.000 0.238 112 A C -0.865 176.797 177.584 0.129 0.000 1.074 112 A CA 0.807 52.922 52.037 0.129 0.000 0.774 112 A CB 0.633 19.616 19.000 -0.029 0.000 1.015 112 A HN 0.286 8.215 8.150 -0.230 0.083 0.498 113 Q N 0.452 120.346 119.800 0.157 0.000 2.345 113 Q HA 0.392 4.784 4.340 0.086 0.000 0.268 113 Q C -2.538 173.522 176.000 0.099 0.000 1.054 113 Q CA -3.177 52.689 55.803 0.106 0.000 0.835 113 Q CB 1.106 29.901 28.738 0.095 0.000 1.339 113 Q HN 0.226 8.622 8.270 0.211 0.000 0.447 114 P HA 0.176 4.805 4.420 0.088 -0.156 0.279 114 P C -1.217 176.124 177.300 0.068 0.000 1.239 114 P CA -0.718 62.428 63.100 0.077 0.000 0.789 114 P CB 1.042 32.783 31.700 0.069 0.000 0.933 115 S N 3.834 119.573 115.700 0.066 0.000 2.800 115 S HA 0.373 4.871 4.470 0.046 0.000 0.293 115 S C 0.022 174.648 174.600 0.043 0.000 1.209 115 S CA -1.161 57.070 58.200 0.052 0.000 0.884 115 S CB 1.469 64.703 63.200 0.058 0.000 1.244 115 S HN -0.060 8.292 8.310 0.071 0.000 0.540 116 R N -3.033 117.486 120.500 0.031 0.000 2.310 116 R HA 0.112 4.463 4.340 0.017 0.000 0.202 116 R C -0.017 176.285 176.300 0.002 0.000 0.933 116 R CA 1.508 57.618 56.100 0.016 0.000 1.054 116 R CB -0.129 30.178 30.300 0.012 0.000 0.985 116 R HN 0.429 8.718 8.270 0.031 0.000 0.489 117 T N -4.660 109.905 114.554 0.017 0.000 3.043 117 T HA 0.245 4.578 4.350 -0.028 0.000 0.272 117 T C -1.201 173.517 174.700 0.030 0.000 0.990 117 T CA -0.096 62.009 62.100 0.009 0.000 0.897 117 T CB 1.540 70.427 68.868 0.032 0.000 1.111 117 T HN -0.381 7.817 8.240 0.034 0.062 0.529 118 I N 1.661 122.262 120.570 0.051 0.000 2.497 118 I HA 0.548 5.003 4.170 0.088 -0.231 0.284 118 I C -2.697 173.479 176.117 0.099 0.000 1.060 118 I CA -0.844 60.509 61.300 0.088 0.000 1.071 118 I CB 2.248 40.320 38.000 0.120 0.000 1.216 118 I HN -0.646 7.485 8.210 0.048 0.108 0.442 119 Q N 7.451 127.333 119.800 0.136 0.000 2.501 119 Q HA 0.413 4.853 4.340 0.167 0.000 0.288 119 Q C -2.418 173.777 176.000 0.324 0.000 1.051 119 Q CA -1.796 54.136 55.803 0.215 0.000 0.788 119 Q CB 4.841 33.738 28.738 0.266 0.000 1.469 119 Q HN 0.550 8.775 8.270 0.133 0.124 0.416 120 T N -0.958 113.762 114.554 0.278 0.000 2.927 120 T HA 0.365 4.978 4.350 0.256 -0.109 0.281 120 T C -0.855 173.962 174.700 0.196 0.000 0.998 120 T CA -2.130 60.108 62.100 0.229 0.000 1.019 120 T CB 1.460 70.399 68.868 0.118 0.000 1.061 120 T HN 0.034 8.406 8.240 0.219 0.000 0.518 121 I N -0.151 120.410 120.570 -0.015 0.000 2.822 121 I HA 0.289 4.081 4.170 -0.630 0.000 0.312 121 I C -1.459 174.518 176.117 -0.234 0.000 1.011 121 I CA -2.099 58.940 61.300 -0.435 0.000 1.105 121 I CB 3.557 41.083 38.000 -0.790 0.000 1.291 121 I HN 0.144 8.371 8.210 0.028 0.000 0.474 122 C N 5.283 124.425 119.300 -0.263 0.000 2.398 122 C HA 0.244 4.648 4.460 -0.094 0.000 0.364 122 C C -0.916 173.999 174.990 -0.124 0.000 1.219 122 C CA -0.115 58.818 59.018 -0.141 0.000 2.312 122 C CB 0.963 28.631 27.740 -0.119 0.000 2.428 122 C HN -0.124 7.879 8.230 -0.378 0.000 0.564 123 L N 1.094 122.273 121.223 -0.075 0.000 2.375 123 L HA 0.365 4.670 4.340 -0.058 0.000 0.268 123 L C -0.674 176.171 176.870 -0.042 0.000 1.058 123 L CA -2.560 52.249 54.840 -0.052 0.000 0.803 123 L CB 0.013 42.054 42.059 -0.031 0.000 1.212 123 L HN 0.251 8.445 8.230 -0.060 0.000 0.451 124 P HA 0.151 4.558 4.420 -0.022 0.000 0.282 124 P C -1.441 175.852 177.300 -0.011 0.000 1.287 124 P CA -1.126 61.965 63.100 -0.016 0.000 0.792 124 P CB 0.947 32.647 31.700 -0.001 0.000 1.163 125 S N -2.119 113.580 115.700 -0.001 0.000 2.654 125 S HA 0.138 4.606 4.470 -0.003 0.000 0.283 125 S C 0.402 175.004 174.600 0.004 0.000 1.180 125 S CA -1.567 56.636 58.200 0.004 0.000 1.021 125 S CB 1.629 64.838 63.200 0.015 0.000 1.018 125 S HN 0.054 8.367 8.310 0.005 0.000 0.532 126 M N 1.838 121.444 119.600 0.009 0.000 2.366 126 M HA -0.482 3.897 4.480 -0.168 0.000 0.414 126 M C -0.593 175.779 176.300 0.120 0.000 1.578 126 M CA 1.486 56.795 55.300 0.014 0.000 0.892 126 M CB -1.417 31.277 32.600 0.158 0.000 2.082 126 M HN 0.267 8.567 8.290 0.017 0.000 0.498 127 Y N -2.465 117.806 120.300 -0.049 0.000 3.305 127 Y HA -0.480 4.074 4.550 0.007 0.000 0.214 127 Y C -1.021 174.906 175.900 0.046 0.000 1.185 127 Y CA 1.113 59.186 58.100 -0.045 0.000 1.326 127 Y CB -2.827 35.529 38.460 -0.174 0.000 1.367 127 Y HN 0.072 7.923 8.280 -0.715 0.000 0.588 128 N N 0.237 119.009 118.700 0.122 0.000 2.469 128 N HA 0.109 4.915 4.740 0.110 0.000 0.253 128 N C -1.515 174.047 175.510 0.086 0.000 0.970 128 N CA -0.854 52.254 53.050 0.097 0.000 0.940 128 N CB 1.363 39.885 38.487 0.058 0.000 1.128 128 N HN -0.440 7.955 8.380 0.063 0.023 0.503 129 D N 5.777 126.236 120.400 0.098 0.000 2.419 129 D HA 0.384 5.058 4.640 0.057 0.000 0.234 129 D C -2.156 174.171 176.300 0.045 0.000 1.014 129 D CA -1.932 52.114 54.000 0.077 0.000 0.919 129 D CB 1.966 42.835 40.800 0.115 0.000 1.366 129 D HN -0.120 8.315 8.370 0.109 0.000 0.490 130 P HA -0.010 4.401 4.420 -0.015 0.000 0.273 130 P C -1.684 175.617 177.300 0.003 0.000 1.250 130 P CA -0.065 63.029 63.100 -0.009 0.000 0.793 130 P CB 1.114 32.793 31.700 -0.034 0.000 1.011 131 Q N -0.605 119.169 119.800 -0.044 0.000 2.260 131 Q HA 0.161 4.526 4.340 0.041 0.000 0.242 131 Q C 0.424 176.348 176.000 -0.126 0.000 0.932 131 Q CA -1.132 54.625 55.803 -0.076 0.000 0.891 131 Q CB 2.363 30.987 28.738 -0.190 0.000 1.222 131 Q HN 0.273 8.501 8.270 -0.070 0.000 0.453 132 F N 0.498 120.433 119.950 -0.025 0.000 2.595 132 F HA -0.481 4.008 4.527 -0.062 0.000 0.359 132 F C 0.344 176.117 175.800 -0.045 0.000 1.147 132 F CA 0.177 58.148 58.000 -0.048 0.000 1.341 132 F CB -0.120 38.849 39.000 -0.051 0.000 1.104 132 F HN 0.157 8.639 8.300 0.304 0.000 0.603 133 G N 3.236 112.002 108.800 -0.057 0.000 2.376 133 G HA2 -0.350 3.582 3.960 -0.046 0.000 0.208 133 G HA3 -0.350 3.450 3.960 -0.266 0.000 0.208 133 G C -0.753 174.078 174.900 -0.115 0.000 1.032 133 G CA -0.029 44.992 45.100 -0.132 0.000 0.641 133 G HN 0.681 8.888 8.290 0.047 0.112 0.503 134 T N 5.169 119.651 114.554 -0.121 0.000 2.946 134 T HA -0.242 4.050 4.350 -0.096 0.000 0.312 134 T C -0.869 173.783 174.700 -0.080 0.000 1.066 134 T CA 2.261 64.304 62.100 -0.094 0.000 1.138 134 T CB 0.449 69.266 68.868 -0.085 0.000 1.014 134 T HN -0.383 7.695 8.240 -0.143 0.077 0.544 135 S N 4.125 119.781 115.700 -0.073 0.000 2.462 135 S HA 0.611 5.195 4.470 -0.078 -0.160 0.294 135 S C -0.403 174.156 174.600 -0.069 0.000 1.144 135 S CA -0.283 57.875 58.200 -0.071 0.000 1.088 135 S CB 1.105 64.269 63.200 -0.061 0.000 1.009 135 S HN 0.093 8.361 8.310 -0.069 0.000 0.484 136 c N 3.925 122.477 118.600 -0.080 0.000 2.913 136 c HA 0.522 5.108 4.570 -0.059 -0.052 0.322 136 c C -1.570 172.481 174.090 -0.065 0.000 1.292 136 c CA -1.625 54.656 56.329 -0.079 0.000 1.649 136 c CB 4.579 47.016 42.510 -0.121 0.000 2.139 136 c HN 1.154 9.222 8.230 -0.090 0.108 0.475 137 E N -0.949 119.228 120.200 -0.037 0.000 2.256 137 E HA 1.062 5.559 4.350 -0.029 -0.165 0.267 137 E C -1.049 175.555 176.600 0.007 0.000 0.892 137 E CA -2.303 54.090 56.400 -0.012 0.000 0.775 137 E CB 2.914 32.626 29.700 0.020 0.000 1.207 137 E HN 0.860 9.099 8.360 -0.028 0.104 0.420 138 I N -4.837 115.741 120.570 0.014 0.000 2.740 138 I HA 1.139 5.618 4.170 0.100 -0.250 0.303 138 I C -1.235 174.895 176.117 0.023 0.000 1.044 138 I CA -2.560 58.779 61.300 0.065 0.000 1.064 138 I CB 3.567 41.633 38.000 0.111 0.000 1.249 138 I HN 0.187 8.394 8.210 -0.004 0.000 0.433 139 T N 1.048 115.620 114.554 0.029 0.000 2.864 139 T HA 0.620 4.975 4.350 -0.188 -0.118 0.299 139 T C -1.389 173.181 174.700 -0.215 0.000 1.166 139 T CA -2.002 60.002 62.100 -0.159 0.000 1.007 139 T CB 2.343 71.090 68.868 -0.201 0.000 1.219 139 T HN -0.232 8.082 8.240 0.124 0.000 0.506 140 G N 1.759 110.261 108.800 -0.498 0.000 2.320 140 G HA2 0.199 3.849 3.960 -0.517 0.000 0.297 140 G HA3 0.199 4.269 3.960 -0.039 -0.133 0.297 140 G C -2.530 172.078 174.900 -0.487 0.000 1.344 140 G CA 0.602 45.473 45.100 -0.381 0.000 0.851 140 G HN -0.002 7.935 8.290 -0.589 0.000 0.567 141 F N 0.019 119.892 119.950 -0.128 0.000 2.850 141 F HA 0.329 4.748 4.527 -0.180 0.000 0.306 141 F C 0.115 175.720 175.800 -0.325 0.000 1.162 141 F CA -1.302 56.546 58.000 -0.253 0.000 1.327 141 F CB 0.401 39.085 39.000 -0.527 0.000 0.953 141 F HN 0.494 8.893 8.300 0.165 0.000 0.507 142 G N -0.371 108.374 108.800 -0.092 0.000 2.547 142 G HA2 0.208 3.815 3.960 -0.588 0.000 0.291 142 G HA3 0.208 4.287 3.960 -0.083 -0.169 0.291 142 G C -1.164 173.755 174.900 0.031 0.000 1.211 142 G CA -0.732 44.264 45.100 -0.173 0.000 0.950 142 G HN -0.466 7.922 8.290 -0.056 -0.132 0.504 143 K N -0.937 119.566 120.400 0.172 0.000 2.542 143 K HA -0.343 4.146 4.320 0.282 0.000 0.276 143 K C -0.277 176.389 176.600 0.110 0.000 0.963 143 K CA 1.818 58.234 56.287 0.216 0.000 0.975 143 K CB 0.296 32.925 32.500 0.216 0.000 0.901 143 K HN -0.105 8.257 8.250 0.187 0.000 0.506 144 E N -1.638 118.619 120.200 0.096 0.000 2.431 144 E HA 0.167 4.808 4.350 0.018 -0.280 0.200 144 E C -0.628 175.999 176.600 0.044 0.000 0.995 144 E CA 0.718 57.146 56.400 0.047 0.000 0.915 144 E CB 1.625 31.354 29.700 0.049 0.000 0.930 144 E HN -0.183 8.408 8.360 0.117 -0.161 0.496 145 A N -1.974 120.884 122.820 0.063 0.000 2.547 145 A HA 0.342 4.693 4.320 0.051 0.000 0.297 145 A C 0.055 177.685 177.584 0.076 0.000 1.056 145 A CA -0.840 51.232 52.037 0.059 0.000 0.688 145 A CB 1.744 20.775 19.000 0.052 0.000 1.282 145 A HN -0.674 7.589 8.150 0.081 -0.064 0.400 146 S N 2.222 117.966 115.700 0.073 0.000 2.400 146 S HA -0.340 4.188 4.470 0.096 0.000 0.232 146 S C 1.446 176.100 174.600 0.090 0.000 1.025 146 S CA 3.377 61.627 58.200 0.083 0.000 0.993 146 S CB -0.069 63.172 63.200 0.068 0.000 0.808 146 S HN 0.651 8.999 8.310 0.062 0.000 0.478 147 T N -3.485 111.118 114.554 0.083 0.000 3.118 147 T HA -0.061 4.346 4.350 0.095 0.000 0.260 147 T C 0.242 175.021 174.700 0.132 0.000 1.139 147 T CA 0.256 62.414 62.100 0.096 0.000 1.085 147 T CB -0.245 68.671 68.868 0.079 0.000 0.934 147 T HN -0.339 7.925 8.240 0.072 0.019 0.518 148 D N 2.889 123.353 120.400 0.108 0.000 2.357 148 D HA -0.044 4.641 4.640 0.076 0.000 0.242 148 D C -0.450 175.924 176.300 0.123 0.000 1.153 148 D CA 0.100 54.145 54.000 0.075 0.000 0.918 148 D CB 1.089 41.902 40.800 0.021 0.000 1.181 148 D HN -0.400 7.849 8.370 0.094 0.178 0.435 149 Y N -4.068 116.238 120.300 0.009 0.000 2.588 149 Y HA 0.198 4.732 4.550 -0.026 0.000 0.247 149 Y C -1.734 174.105 175.900 -0.102 0.000 1.157 149 Y CA -0.770 57.311 58.100 -0.032 0.000 1.215 149 Y CB 0.497 38.942 38.460 -0.025 0.000 1.245 149 Y HN 0.036 8.091 8.280 -0.376 0.000 0.534 150 L N -1.174 119.833 121.223 -0.361 0.000 2.309 150 L HA 0.219 4.346 4.340 -0.355 0.000 0.261 150 L C -0.903 175.883 176.870 -0.141 0.000 1.021 150 L CA -1.406 53.236 54.840 -0.330 0.000 0.823 150 L CB 3.151 45.023 42.059 -0.312 0.000 1.366 150 L HN -0.844 7.124 8.230 -0.344 0.056 0.423 151 Y N -0.890 119.401 120.300 -0.015 0.000 2.457 151 Y HA 0.381 4.960 4.550 0.047 0.000 0.333 151 Y C -1.598 174.319 175.900 0.029 0.000 1.119 151 Y CA -3.678 54.440 58.100 0.029 0.000 1.143 151 Y CB 0.039 38.522 38.460 0.038 0.000 1.230 151 Y HN 0.015 8.223 8.280 -0.119 0.000 0.469 152 P HA -0.003 4.512 4.420 0.158 0.000 0.271 152 P C -1.447 175.971 177.300 0.197 0.000 1.233 152 P CA -0.542 62.691 63.100 0.220 0.000 0.789 152 P CB 1.284 33.171 31.700 0.312 0.000 0.951 153 E N -2.419 117.854 120.200 0.121 0.000 2.415 153 E HA -0.014 4.351 4.350 0.025 0.000 0.197 153 E C -0.296 176.395 176.600 0.151 0.000 1.007 153 E CA 1.104 57.542 56.400 0.064 0.000 0.890 153 E CB 0.771 30.459 29.700 -0.020 0.000 0.891 153 E HN 0.407 8.818 8.360 0.085 0.000 0.496 154 Q N -0.900 118.998 119.800 0.164 0.000 2.282 154 Q HA 0.234 4.805 4.340 0.185 -0.121 0.260 154 Q C -0.089 176.057 176.000 0.242 0.000 0.964 154 Q CA -1.265 54.640 55.803 0.170 0.000 0.880 154 Q CB 1.517 30.204 28.738 -0.085 0.000 1.286 154 Q HN -0.536 7.786 8.270 0.142 0.033 0.445 155 L N 7.120 128.355 121.223 0.019 0.000 2.483 155 L HA -0.037 3.634 4.340 -1.115 0.000 0.276 155 L C -1.166 175.560 176.870 -0.239 0.000 1.213 155 L CA 1.026 55.529 54.840 -0.563 0.000 0.843 155 L CB 1.001 42.642 42.059 -0.697 0.000 1.107 155 L HN 0.154 8.446 8.230 0.103 0.000 0.487 156 K N 2.883 123.066 120.400 -0.362 0.000 2.395 156 K HA 0.806 5.137 4.320 -0.208 -0.136 0.245 156 K C -1.628 174.798 176.600 -0.290 0.000 1.017 156 K CA -1.737 54.388 56.287 -0.270 0.000 0.852 156 K CB 4.059 36.391 32.500 -0.280 0.000 1.311 156 K HN -0.003 7.911 8.250 -0.560 0.000 0.452 157 M N -0.696 118.770 119.600 -0.222 0.000 2.578 157 M HA 0.792 5.335 4.480 -0.162 -0.160 0.276 157 M C -2.391 173.833 176.300 -0.127 0.000 1.245 157 M CA -0.416 54.786 55.300 -0.163 0.000 0.871 157 M CB 4.793 37.308 32.600 -0.142 0.000 1.722 157 M HN 0.240 8.393 8.290 -0.228 0.000 0.473 158 T N 0.524 115.026 114.554 -0.086 0.000 2.718 158 T HA 0.352 4.654 4.350 -0.080 0.000 0.306 158 T C -2.372 172.298 174.700 -0.050 0.000 1.485 158 T CA -1.145 60.912 62.100 -0.071 0.000 0.997 158 T CB 2.751 71.579 68.868 -0.067 0.000 1.504 158 T HN 0.100 8.299 8.240 -0.068 0.000 0.497 159 V N 2.669 122.553 119.914 -0.051 0.000 2.555 159 V HA 0.848 5.133 4.120 -0.047 -0.193 0.302 159 V C -1.392 174.668 176.094 -0.058 0.000 1.038 159 V CA -1.094 61.175 62.300 -0.051 0.000 0.887 159 V CB 2.606 34.399 31.823 -0.050 0.000 0.991 159 V HN 0.211 8.368 8.190 -0.055 0.000 0.434 160 V N 5.827 125.701 119.914 -0.067 0.000 3.078 160 V HA 0.367 4.438 4.120 -0.083 0.000 0.311 160 V C -2.425 173.612 176.094 -0.095 0.000 1.138 160 V CA -2.456 59.797 62.300 -0.077 0.000 1.007 160 V CB 5.192 36.986 31.823 -0.048 0.000 1.045 160 V HN 1.005 9.152 8.190 -0.071 0.000 0.432 161 K N 2.943 123.282 120.400 -0.102 0.000 2.156 161 K HA 0.695 5.138 4.320 -0.087 -0.175 0.250 161 K C -0.917 175.637 176.600 -0.077 0.000 0.955 161 K CA -2.157 54.076 56.287 -0.090 0.000 0.855 161 K CB 3.093 35.540 32.500 -0.088 0.000 1.101 161 K HN 0.333 8.514 8.250 -0.116 0.000 0.434 162 L N 0.631 121.819 121.223 -0.057 0.000 2.349 162 L HA 0.259 4.700 4.340 -0.060 -0.137 0.275 162 L C 0.238 177.132 176.870 0.040 0.000 1.115 162 L CA -0.292 54.529 54.840 -0.031 0.000 0.820 162 L CB 0.527 42.574 42.059 -0.021 0.000 1.135 162 L HN 0.252 8.446 8.230 -0.060 0.000 0.445 163 I N -3.179 117.403 120.570 0.021 0.000 2.910 163 I HA 0.471 4.705 4.170 0.107 0.000 0.310 163 I C -1.286 174.789 176.117 -0.069 0.000 1.043 163 I CA -1.879 59.436 61.300 0.025 0.000 1.053 163 I CB 2.942 40.950 38.000 0.012 0.000 1.242 163 I HN 0.100 8.300 8.210 -0.016 0.000 0.452 164 S N -0.417 115.155 115.700 -0.212 0.000 2.655 164 S HA 0.044 4.371 4.470 -0.238 0.000 0.265 164 S C 1.025 175.450 174.600 -0.293 0.000 1.240 164 S CA -0.432 57.577 58.200 -0.319 0.000 0.986 164 S CB 1.504 64.350 63.200 -0.589 0.000 0.985 164 S HN 0.382 8.533 8.310 -0.265 0.000 0.562 165 H N 2.032 121.055 119.070 -0.079 0.000 2.403 165 H HA -0.121 4.435 4.556 -0.000 0.000 0.298 165 H C 2.360 177.644 175.328 -0.074 0.000 1.059 165 H CA 4.380 60.408 56.048 -0.033 0.000 1.363 165 H CB -0.142 29.620 29.762 -0.001 0.000 1.410 165 H HN 0.668 8.928 8.280 -0.034 0.000 0.528 166 R N -0.180 120.316 120.500 -0.008 0.000 2.096 166 R HA -0.344 3.979 4.340 -0.029 0.000 0.240 166 R C 2.271 178.475 176.300 -0.161 0.000 1.139 166 R CA 3.260 59.315 56.100 -0.076 0.000 0.952 166 R CB -0.766 29.463 30.300 -0.118 0.000 0.854 166 R HN 0.353 8.614 8.270 -0.001 0.009 0.436 167 E N -1.421 118.636 120.200 -0.239 0.000 2.072 167 E HA -0.275 3.824 4.350 -0.418 0.000 0.191 167 E C 2.070 178.330 176.600 -0.566 0.000 0.985 167 E CA 2.736 58.900 56.400 -0.394 0.000 0.801 167 E CB -0.061 29.448 29.700 -0.318 0.000 0.750 167 E HN -0.634 7.585 8.360 -0.238 -0.002 0.452 168 c N -1.281 117.168 118.600 -0.252 0.000 2.448 168 c HA -0.242 4.366 4.570 0.063 0.000 0.280 168 c C -0.045 174.068 174.090 0.037 0.000 1.398 168 c CA 1.517 57.822 56.329 -0.039 0.000 1.774 168 c CB -1.183 41.376 42.510 0.081 0.000 1.888 168 c HN -0.328 7.731 8.230 -0.178 0.063 0.519 169 Q N -0.257 119.543 119.800 -0.001 0.000 2.571 169 Q HA 0.272 4.920 4.340 0.161 -0.211 0.222 169 Q C 0.211 176.223 176.000 0.020 0.000 1.167 169 Q CA -1.259 54.590 55.803 0.076 0.000 0.966 169 Q CB -1.623 27.171 28.738 0.093 0.000 1.274 169 Q HN 0.124 8.332 8.270 -0.051 0.032 0.552 170 H N -0.097 119.039 119.070 0.109 0.000 2.887 170 H HA -0.464 4.115 4.556 0.039 0.000 0.327 170 H C -0.309 175.073 175.328 0.090 0.000 0.908 170 H CA 2.026 58.128 56.048 0.089 0.000 1.173 170 H CB -1.143 28.666 29.762 0.079 0.000 1.386 170 H HN 0.286 8.920 8.280 0.591 0.000 0.383 171 Y N -1.308 118.813 120.300 -0.298 0.000 2.756 171 Y HA 0.374 4.789 4.550 -0.563 -0.203 0.131 171 Y C 0.831 176.538 175.900 -0.321 0.000 0.878 171 Y CA -1.112 56.710 58.100 -0.464 0.000 1.735 171 Y CB 1.534 39.737 38.460 -0.428 0.000 1.144 171 Y HN -0.508 7.848 8.280 0.127 0.000 0.356 172 Y N -4.360 116.067 120.300 0.211 0.000 2.500 172 Y HA 0.054 4.703 4.550 0.165 0.000 0.246 172 Y C 0.041 176.036 175.900 0.159 0.000 1.146 172 Y CA -0.980 57.233 58.100 0.187 0.000 1.230 172 Y CB 1.029 39.642 38.460 0.255 0.000 1.214 172 Y HN -0.091 8.315 8.280 0.210 0.000 0.526 173 G N 0.202 109.152 108.800 0.250 0.000 2.574 173 G HA2 -0.468 3.734 3.960 0.135 0.000 0.282 173 G HA3 -0.468 3.587 3.960 0.158 0.000 0.282 173 G C 0.015 175.024 174.900 0.181 0.000 1.257 173 G CA 0.921 46.126 45.100 0.175 0.000 0.956 173 G HN -0.714 7.700 8.290 0.208 0.000 0.560 174 S N 0.482 116.264 115.700 0.138 0.000 2.803 174 S HA -0.075 4.474 4.470 0.132 0.000 0.228 174 S C -0.143 174.544 174.600 0.145 0.000 0.953 174 S CA 0.375 58.650 58.200 0.125 0.000 0.983 174 S CB -0.682 62.566 63.200 0.080 0.000 0.784 174 S HN 0.279 8.657 8.310 0.113 0.000 0.498 175 E N 0.368 120.678 120.200 0.183 0.000 2.216 175 E HA -0.126 4.282 4.350 0.096 0.000 0.192 175 E C -0.638 176.105 176.600 0.237 0.000 0.988 175 E CA 0.946 57.435 56.400 0.148 0.000 0.834 175 E CB 0.520 30.278 29.700 0.097 0.000 0.772 175 E HN -0.322 8.050 8.360 0.221 0.121 0.479 176 V N -0.048 120.052 119.914 0.311 0.000 2.465 176 V HA 0.044 4.398 4.120 0.390 0.000 0.279 176 V C -0.423 175.820 176.094 0.248 0.000 1.045 176 V CA -0.017 62.481 62.300 0.331 0.000 0.938 176 V CB 0.452 32.474 31.823 0.331 0.000 0.986 176 V HN -0.907 7.426 8.190 0.299 0.036 0.467 177 T N 2.992 117.682 114.554 0.228 0.000 2.870 177 T HA 0.384 4.800 4.350 0.110 0.000 0.277 177 T C 0.513 175.247 174.700 0.057 0.000 1.000 177 T CA -2.016 60.170 62.100 0.143 0.000 0.982 177 T CB 1.963 70.938 68.868 0.179 0.000 1.249 177 T HN -0.294 8.097 8.240 0.252 0.000 0.589 178 T N -6.527 107.998 114.554 -0.048 0.000 3.160 178 T HA -0.039 4.015 4.350 -0.493 0.000 0.257 178 T C 0.428 175.029 174.700 -0.165 0.000 1.147 178 T CA 1.314 63.293 62.100 -0.202 0.000 1.064 178 T CB -0.485 68.309 68.868 -0.124 0.000 0.949 178 T HN 0.140 8.374 8.240 -0.010 0.000 0.526 179 K N 0.694 121.081 120.400 -0.021 0.000 2.437 179 K HA 0.282 4.444 4.320 -0.262 0.000 0.205 179 K C -1.527 175.156 176.600 0.138 0.000 1.026 179 K CA -0.888 55.397 56.287 -0.004 0.000 1.153 179 K CB -0.440 32.131 32.500 0.119 0.000 0.863 179 K HN -0.584 7.622 8.250 0.057 0.078 0.502 180 M N -2.009 117.668 119.600 0.128 0.000 2.658 180 M HA 0.589 5.311 4.480 0.174 -0.137 0.295 180 M C -1.990 174.438 176.300 0.212 0.000 1.248 180 M CA -0.726 54.682 55.300 0.181 0.000 0.843 180 M CB 5.641 38.365 32.600 0.206 0.000 1.749 180 M HN -0.644 7.595 8.290 0.099 0.110 0.464 181 L N -2.673 118.641 121.223 0.151 0.000 2.388 181 L HA 0.521 4.861 4.340 -0.001 0.000 0.264 181 L C -1.888 175.031 176.870 0.082 0.000 0.998 181 L CA -1.359 53.526 54.840 0.075 0.000 0.817 181 L CB 4.994 47.084 42.059 0.052 0.000 1.338 181 L HN 0.339 8.658 8.230 0.148 0.000 0.414 182 c N 0.077 118.678 118.600 0.002 0.000 2.456 182 c HA 0.955 5.782 4.570 0.136 -0.176 0.325 182 c C -1.360 172.769 174.090 0.065 0.000 1.217 182 c CA -1.257 55.116 56.329 0.073 0.000 1.687 182 c CB 2.309 44.848 42.510 0.050 0.000 2.270 182 c HN 0.840 9.003 8.230 -0.111 0.000 0.499 183 A N 2.456 125.365 122.820 0.148 0.000 2.488 183 A HA 1.110 5.576 4.320 -0.012 -0.153 0.298 183 A C -2.572 175.065 177.584 0.089 0.000 1.044 183 A CA -0.949 51.113 52.037 0.042 0.000 0.693 183 A CB 3.508 22.427 19.000 -0.135 0.000 1.272 183 A HN 0.602 8.907 8.150 0.259 0.000 0.402 184 A N 1.167 123.975 122.820 -0.020 0.000 4.208 184 A HA 0.497 4.829 4.320 0.020 0.000 0.243 184 A C -0.636 176.803 177.584 -0.242 0.000 0.946 184 A CA -0.578 51.402 52.037 -0.096 0.000 0.652 184 A CB 2.285 21.157 19.000 -0.214 0.000 1.617 184 A HN 0.387 8.497 8.150 -0.066 0.000 0.824 185 Q N -1.140 118.445 119.800 -0.358 0.000 2.068 185 Q HA -0.472 3.834 4.340 -0.056 0.000 0.257 185 Q C -0.795 175.193 176.000 -0.020 0.000 0.955 185 Q CA 0.960 56.678 55.803 -0.142 0.000 0.982 185 Q CB -1.809 26.899 28.738 -0.049 0.000 1.450 185 Q HN 0.547 8.636 8.270 -0.302 0.000 0.605 186 W N -8.252 113.036 121.300 -0.019 0.000 6.914 186 W HA -0.289 4.354 4.660 -0.030 0.000 0.401 186 W C -0.566 175.939 176.519 -0.023 0.000 1.503 186 W CA 0.173 57.500 57.345 -0.029 0.000 1.126 186 W CB -2.779 26.654 29.460 -0.047 0.000 2.668 186 W HN 0.060 7.705 8.180 -0.892 0.000 1.631 187 K N -3.077 117.376 120.400 0.089 0.000 2.335 187 K HA 0.187 4.554 4.320 0.078 0.000 0.195 187 K C 0.089 176.708 176.600 0.032 0.000 1.058 187 K CA 0.125 56.445 56.287 0.055 0.000 0.988 187 K CB 1.913 34.422 32.500 0.015 0.000 0.880 187 K HN -0.141 8.431 8.250 0.003 -0.320 0.513 188 T N -3.490 111.075 114.554 0.018 0.000 2.916 188 T HA 0.408 4.823 4.350 0.007 -0.061 0.292 188 T C -1.632 173.088 174.700 0.034 0.000 1.064 188 T CA -1.689 60.415 62.100 0.006 0.000 1.011 188 T CB 2.296 71.147 68.868 -0.029 0.000 1.152 188 T HN -0.748 7.495 8.240 0.005 0.000 0.510 189 D N 1.843 122.266 120.400 0.038 0.000 2.871 189 D HA 0.211 4.902 4.640 0.084 0.000 0.330 189 D C -2.080 174.259 176.300 0.065 0.000 1.364 189 D CA -0.685 53.359 54.000 0.073 0.000 0.759 189 D CB 2.058 42.917 40.800 0.098 0.000 1.325 189 D HN -0.071 8.309 8.370 0.018 0.000 0.452 190 S N -1.705 114.045 115.700 0.083 0.000 2.730 190 S HA 0.255 4.842 4.470 0.057 -0.083 0.284 190 S C -1.629 172.999 174.600 0.047 0.000 1.153 190 S CA -0.581 57.657 58.200 0.064 0.000 0.995 190 S CB 1.993 65.231 63.200 0.062 0.000 1.058 190 S HN 0.230 8.597 8.310 0.096 0.000 0.552 191 c N -1.882 116.748 118.600 0.049 0.000 3.272 191 c HA 0.149 4.760 4.570 0.068 0.000 0.363 191 c C -1.482 172.660 174.090 0.086 0.000 1.514 191 c CA -0.410 55.961 56.329 0.069 0.000 1.185 191 c CB 3.071 45.628 42.510 0.077 0.000 1.716 191 c HN 0.306 8.791 8.230 0.047 -0.226 0.440 192 Q N 2.231 122.105 119.800 0.123 0.000 2.308 192 Q HA -0.354 4.080 4.340 0.157 0.000 0.313 192 Q C 0.749 176.840 176.000 0.152 0.000 1.075 192 Q CA 2.467 58.371 55.803 0.169 0.000 0.995 192 Q CB 0.439 29.301 28.738 0.207 0.000 1.107 192 Q HN 0.639 8.982 8.270 0.122 0.000 0.380 193 G N 5.827 114.681 108.800 0.091 0.000 2.232 193 G HA2 -0.391 3.525 3.960 -0.073 0.000 0.226 193 G HA3 -0.391 3.210 3.960 -0.598 0.000 0.226 193 G C 0.298 175.182 174.900 -0.026 0.000 0.996 193 G CA 0.663 45.674 45.100 -0.148 0.000 0.626 193 G HN 0.897 9.261 8.290 0.124 0.000 0.509 194 D N 0.834 121.254 120.400 0.034 0.000 2.354 194 D HA 0.073 4.796 4.640 0.138 0.000 0.209 194 D C 0.091 176.447 176.300 0.092 0.000 1.015 194 D CA 0.729 54.782 54.000 0.088 0.000 0.867 194 D CB 0.573 41.415 40.800 0.070 0.000 0.933 194 D HN 0.340 8.543 8.370 0.045 0.194 0.520 195 S N -0.768 114.965 115.700 0.055 0.000 2.571 195 S HA -0.565 4.101 4.470 0.077 -0.150 0.298 195 S C 1.040 175.621 174.600 -0.032 0.000 1.280 195 S CA 2.772 60.990 58.200 0.030 0.000 1.052 195 S CB 0.152 63.332 63.200 -0.035 0.000 0.799 195 S HN -0.365 7.937 8.310 0.060 0.043 0.501 196 G N 4.382 113.175 108.800 -0.013 0.000 2.284 196 G HA2 -0.475 3.475 3.960 -0.016 0.000 0.247 196 G HA3 -0.475 3.580 3.960 -0.076 -0.140 0.247 196 G C -0.073 174.854 174.900 0.044 0.000 1.012 196 G CA 0.248 45.337 45.100 -0.019 0.000 0.618 196 G HN 0.859 9.064 8.290 0.026 0.101 0.521 197 G N 1.002 109.875 108.800 0.123 0.000 2.616 197 G HA2 0.350 4.391 3.960 0.134 0.000 0.268 197 G HA3 0.350 4.546 3.960 0.393 0.000 0.268 197 G C -2.736 172.305 174.900 0.234 0.000 1.213 197 G CA -1.816 43.422 45.100 0.230 0.000 0.926 197 G HN -0.455 7.823 8.290 0.129 0.090 0.523 198 P HA 0.489 5.146 4.420 0.160 -0.141 0.285 198 P C -1.886 175.520 177.300 0.176 0.000 1.269 198 P CA -1.496 61.730 63.100 0.209 0.000 0.844 198 P CB 2.130 33.967 31.700 0.227 0.000 1.094 199 L N 2.639 123.906 121.223 0.073 0.000 2.345 199 L HA 0.595 5.076 4.340 -0.057 -0.175 0.274 199 L C -2.078 174.756 176.870 -0.060 0.000 0.999 199 L CA -0.940 53.855 54.840 -0.074 0.000 0.849 199 L CB 1.827 43.694 42.059 -0.321 0.000 1.220 199 L HN -0.178 8.088 8.230 0.060 0.000 0.422 200 V N 8.045 127.941 119.914 -0.030 0.000 2.459 200 V HA 0.865 5.153 4.120 -0.094 -0.225 0.295 200 V C -0.920 175.140 176.094 -0.057 0.000 1.029 200 V CA -1.513 60.756 62.300 -0.052 0.000 0.874 200 V CB 2.262 34.088 31.823 0.004 0.000 0.985 200 V HN 0.890 8.975 8.190 -0.000 0.105 0.438 201 c N 4.974 123.528 118.600 -0.076 0.000 3.108 201 c HA 0.443 4.980 4.570 -0.054 0.000 0.321 201 c C -1.555 172.498 174.090 -0.062 0.000 1.357 201 c CA -1.676 54.614 56.329 -0.065 0.000 1.562 201 c CB 4.191 46.658 42.510 -0.072 0.000 2.003 201 c HN 0.625 8.799 8.230 -0.094 0.000 0.460 202 S N 0.868 116.539 115.700 -0.049 0.000 2.475 202 S HA 0.978 5.631 4.470 -0.055 -0.216 0.298 202 S C -0.927 173.648 174.600 -0.042 0.000 1.119 202 S CA -1.046 57.128 58.200 -0.045 0.000 1.085 202 S CB 1.395 64.577 63.200 -0.029 0.000 1.028 202 S HN 0.324 8.607 8.310 -0.046 0.000 0.489 203 L N 4.043 125.242 121.223 -0.040 0.000 2.439 203 L HA 0.342 4.666 4.340 -0.027 0.000 0.270 203 L C -0.277 176.578 176.870 -0.025 0.000 0.972 203 L CA -0.080 54.742 54.840 -0.030 0.000 0.836 203 L CB 2.649 44.692 42.059 -0.027 0.000 1.255 203 L HN 0.640 8.738 8.230 -0.046 0.104 0.404 204 Q N 3.499 123.288 119.800 -0.019 0.000 2.393 204 Q HA -0.396 3.937 4.340 -0.012 0.000 0.235 204 Q C -0.269 175.723 176.000 -0.014 0.000 0.823 204 Q CA 0.958 56.753 55.803 -0.014 0.000 1.284 204 Q CB -0.993 27.738 28.738 -0.011 0.000 1.669 204 Q HN 0.940 9.198 8.270 -0.019 0.000 0.597 205 G N -6.142 102.648 108.800 -0.017 0.000 2.184 205 G HA2 -0.318 3.636 3.960 -0.011 0.000 0.206 205 G HA3 -0.318 3.637 3.960 -0.009 0.000 0.206 205 G C -1.154 173.737 174.900 -0.015 0.000 0.995 205 G CA -0.432 44.661 45.100 -0.012 0.000 0.651 205 G HN -0.064 8.147 8.290 -0.021 0.067 0.511 206 R N -0.232 120.252 120.500 -0.027 0.000 2.787 206 R HA 0.350 4.672 4.340 -0.029 0.000 0.271 206 R C -1.602 174.659 176.300 -0.065 0.000 0.993 206 R CA -2.391 53.684 56.100 -0.042 0.000 0.993 206 R CB 2.691 32.960 30.300 -0.051 0.000 1.155 206 R HN -0.177 7.905 8.270 -0.029 0.171 0.486 207 M N 1.673 121.214 119.600 -0.099 0.000 2.084 207 M HA 0.368 4.922 4.480 -0.097 -0.133 0.351 207 M C -0.415 175.748 176.300 -0.229 0.000 1.240 207 M CA -1.889 53.322 55.300 -0.148 0.000 1.083 207 M CB -0.773 31.714 32.600 -0.188 0.000 1.593 207 M HN 0.753 8.986 8.290 -0.096 0.000 0.463 208 T N 4.614 119.060 114.554 -0.180 0.000 2.888 208 T HA 0.471 4.869 4.350 -0.203 -0.169 0.284 208 T C -1.253 173.340 174.700 -0.179 0.000 1.017 208 T CA -1.058 60.939 62.100 -0.172 0.000 1.022 208 T CB 2.340 71.150 68.868 -0.098 0.000 1.013 208 T HN 1.073 9.125 8.240 -0.135 0.107 0.465 209 L N 5.271 126.391 121.223 -0.173 0.000 2.433 209 L HA 0.012 4.266 4.340 -0.142 0.000 0.284 209 L C -0.582 176.249 176.870 -0.065 0.000 1.120 209 L CA 0.216 54.979 54.840 -0.127 0.000 0.879 209 L CB -0.115 41.884 42.059 -0.100 0.000 1.232 209 L HN 0.477 8.606 8.230 -0.169 0.000 0.454 210 T N 6.939 121.457 114.554 -0.061 0.000 3.010 210 T HA 0.126 4.466 4.350 -0.017 0.000 0.252 210 T C 0.055 174.749 174.700 -0.010 0.000 1.047 210 T CA 3.286 65.363 62.100 -0.037 0.000 1.140 210 T CB 1.132 69.960 68.868 -0.067 0.000 0.885 210 T HN 0.638 8.832 8.240 -0.077 0.000 0.464 211 G N -2.263 106.527 108.800 -0.017 0.000 2.725 211 G HA2 0.654 4.856 3.960 0.086 0.000 0.288 211 G HA3 0.654 4.645 3.960 0.052 0.000 0.288 211 G C -3.270 171.715 174.900 0.141 0.000 1.399 211 G CA -0.780 44.359 45.100 0.066 0.000 0.859 211 G HN -0.634 7.630 8.290 -0.043 0.000 0.479 212 I N -1.298 119.397 120.570 0.208 0.000 2.436 212 I HA 0.462 4.909 4.170 0.174 -0.172 0.289 212 I C -0.234 176.018 176.117 0.224 0.000 1.010 212 I CA -1.265 60.141 61.300 0.175 0.000 1.098 212 I CB 3.385 41.419 38.000 0.057 0.000 1.266 212 I HN -0.405 8.018 8.210 0.213 -0.085 0.434 213 V N 7.854 127.891 119.914 0.206 0.000 2.475 213 V HA -0.269 3.576 4.120 -0.458 0.000 0.292 213 V C -1.127 174.940 176.094 -0.044 0.000 1.003 213 V CA 2.234 64.505 62.300 -0.047 0.000 1.120 213 V CB -1.218 30.642 31.823 0.061 0.000 0.937 213 V HN 0.615 8.940 8.190 0.226 0.000 0.476 214 S N 7.593 123.194 115.700 -0.164 0.000 3.066 214 S HA 0.444 5.025 4.470 0.185 0.000 0.235 214 S C -1.406 173.295 174.600 0.167 0.000 0.995 214 S CA 1.181 59.423 58.200 0.071 0.000 0.835 214 S CB 2.429 65.708 63.200 0.132 0.000 0.814 214 S HN 0.006 8.027 8.310 -0.481 0.000 0.594 215 W N -3.869 117.341 121.300 -0.151 0.000 2.923 215 W HA 0.278 4.888 4.660 -0.083 0.000 0.373 215 W C -2.689 173.741 176.519 -0.149 0.000 1.205 215 W CA -1.282 55.988 57.345 -0.124 0.000 1.180 215 W CB 1.002 30.384 29.460 -0.130 0.000 1.477 215 W HN -0.326 7.586 8.180 -0.447 0.000 0.581 216 G N -3.214 105.690 108.800 0.173 0.000 2.411 216 G HA2 0.150 4.047 3.960 -0.104 0.000 0.295 216 G HA3 0.150 4.115 3.960 0.009 0.000 0.295 216 G C -2.398 172.636 174.900 0.223 0.000 1.542 216 G CA 0.364 45.502 45.100 0.064 0.000 0.814 216 G HN -0.140 8.362 8.290 0.354 0.000 0.557 220 c N 0.313 118.949 118.600 0.059 0.000 2.608 220 c HA 0.121 4.734 4.570 0.073 0.000 0.325 220 c C -0.389 173.740 174.090 0.065 0.000 1.147 220 c CA -0.684 55.685 56.329 0.067 0.000 1.359 220 c CB 1.767 44.318 42.510 0.068 0.000 1.912 220 c HN 0.193 8.451 8.230 0.047 0.000 0.466 221 A N 3.143 126.018 122.820 0.091 0.000 2.687 221 A HA -0.380 4.056 4.320 0.193 0.000 0.299 221 A C -1.723 175.920 177.584 0.097 0.000 1.497 221 A CA 1.030 53.144 52.037 0.128 0.000 0.751 221 A CB -1.535 17.523 19.000 0.095 0.000 1.048 221 A HN 0.483 8.997 8.150 0.100 -0.304 0.464 222 L N -2.494 118.747 121.223 0.030 0.000 2.617 222 L HA -0.025 4.254 4.340 -0.101 0.000 0.193 222 L C 1.255 177.877 176.870 -0.414 0.000 1.655 222 L CA -0.554 54.206 54.840 -0.132 0.000 3.079 222 L CB 0.586 42.556 42.059 -0.148 0.000 2.896 222 L HN -0.539 7.718 8.230 0.052 0.004 0.876 223 D N -4.650 114.338 120.400 -2.353 0.000 3.044 223 D HA -0.352 2.932 4.640 -2.260 0.000 0.205 223 D C -1.064 174.386 176.300 -1.417 0.000 1.166 223 D CA 2.012 54.886 54.000 -1.877 0.000 0.701 223 D CB -1.219 38.825 40.800 -1.260 0.000 1.028 223 D HN 0.194 6.090 8.370 -4.123 0.000 0.396 224 K N -3.060 116.743 120.400 -0.996 0.000 2.679 224 K HA 0.525 4.287 4.320 -0.931 0.000 0.188 224 K C -2.404 174.110 176.600 -0.144 0.000 1.055 224 K CA -3.867 52.080 56.287 -0.568 0.000 1.006 224 K CB -0.059 32.273 32.500 -0.281 0.000 1.317 224 K HN -0.845 6.708 8.250 -1.162 0.000 0.584 225 P HA -0.078 4.552 4.420 0.350 0.000 0.271 225 P C -1.037 176.367 177.300 0.173 0.000 1.244 225 P CA -0.108 63.126 63.100 0.224 0.000 0.793 225 P CB 0.992 32.834 31.700 0.237 0.000 0.984 226 G N -2.523 106.353 108.800 0.127 0.000 2.412 226 G HA2 0.621 4.493 3.960 -0.145 0.000 0.318 226 G HA3 0.621 4.545 3.960 -0.060 0.000 0.318 226 G C -2.154 172.623 174.900 -0.206 0.000 1.146 226 G CA -1.121 43.929 45.100 -0.082 0.000 0.882 226 G HN -0.037 8.371 8.290 0.197 0.000 0.501 227 V N 2.079 121.595 119.914 -0.663 0.000 2.555 227 V HA 0.810 4.970 4.120 -0.223 -0.173 0.302 227 V C -0.905 174.756 176.094 -0.721 0.000 1.038 227 V CA -1.362 60.529 62.300 -0.681 0.000 0.887 227 V CB 2.563 33.475 31.823 -1.517 0.000 0.991 227 V HN 0.618 8.338 8.190 -0.783 0.000 0.434 228 Y N 4.422 124.615 120.300 -0.178 0.000 2.562 228 Y HA 0.696 5.374 4.550 -0.044 -0.155 0.343 228 Y C 0.298 176.193 175.900 -0.008 0.000 1.025 228 Y CA -2.228 55.835 58.100 -0.061 0.000 1.082 228 Y CB 3.608 42.047 38.460 -0.034 0.000 1.264 228 Y HN 1.028 9.409 8.280 0.168 0.000 0.478 229 T N 3.130 117.771 114.554 0.145 0.000 2.913 229 T HA 0.003 4.431 4.350 0.130 0.000 0.297 229 T C -0.801 173.982 174.700 0.139 0.000 1.029 229 T CA 1.593 63.747 62.100 0.090 0.000 1.104 229 T CB 0.736 69.548 68.868 -0.093 0.000 0.964 229 T HN 0.422 8.744 8.240 0.137 0.000 0.532 230 R N 6.702 127.331 120.500 0.216 0.000 2.593 230 R HA 0.175 4.590 4.340 0.126 0.000 0.282 230 R C 0.965 177.461 176.300 0.327 0.000 1.300 230 R CA -1.132 55.076 56.100 0.179 0.000 1.221 230 R CB -0.398 29.905 30.300 0.005 0.000 1.157 230 R HN -0.019 8.347 8.270 0.297 0.082 0.555 231 V N 7.193 127.244 119.914 0.229 0.000 2.363 231 V HA -0.603 3.694 4.120 0.295 0.000 0.254 231 V C 1.390 177.628 176.094 0.238 0.000 1.074 231 V CA 4.049 66.493 62.300 0.240 0.000 1.069 231 V CB -0.262 31.622 31.823 0.102 0.000 0.659 231 V HN 0.069 8.345 8.190 0.143 0.000 0.455 232 S N 0.289 116.085 115.700 0.160 0.000 2.440 232 S HA -0.358 4.103 4.470 -0.015 0.000 0.238 232 S C 1.949 176.433 174.600 -0.193 0.000 1.010 232 S CA 3.479 61.702 58.200 0.038 0.000 0.972 232 S CB -0.251 63.012 63.200 0.105 0.000 0.774 232 S HN 0.284 8.665 8.310 0.158 0.024 0.501 233 H N 0.280 119.180 119.070 -0.283 0.000 2.539 233 H HA 0.053 3.984 4.556 -1.041 0.000 0.269 233 H C 0.328 175.231 175.328 -0.708 0.000 0.980 233 H CA 1.233 56.924 56.048 -0.595 0.000 1.152 233 H CB -0.124 29.403 29.762 -0.392 0.000 1.407 233 H HN -0.125 8.177 8.280 0.302 0.159 0.564 234 F N -3.521 116.426 119.950 -0.005 0.000 2.706 234 F HA 0.142 4.755 4.527 0.143 0.000 0.313 234 F C -0.093 175.793 175.800 0.143 0.000 1.096 234 F CA -0.071 57.994 58.000 0.109 0.000 1.219 234 F CB 1.060 40.137 39.000 0.128 0.000 1.051 234 F HN -0.306 7.906 8.300 0.183 0.197 0.568 235 L N 1.387 122.679 121.223 0.116 0.000 2.034 235 L HA -0.398 4.002 4.340 0.099 0.000 0.217 235 L C -1.182 175.741 176.870 0.089 0.000 1.077 235 L CA 6.019 60.900 54.840 0.069 0.000 0.769 235 L CB -2.895 39.139 42.059 -0.043 0.000 0.890 235 L HN -0.341 7.881 8.230 -0.013 0.000 0.435 236 P HA -0.199 4.245 4.420 0.041 0.000 0.215 236 P C 1.246 178.637 177.300 0.152 0.000 1.157 236 P CA 3.034 66.192 63.100 0.095 0.000 0.863 236 P CB -0.529 31.232 31.700 0.101 0.000 0.787 237 W N -1.064 120.306 121.300 0.118 0.000 2.318 237 W HA -0.194 4.570 4.660 0.173 0.000 0.313 237 W C 2.224 178.868 176.519 0.209 0.000 1.221 237 W CA 3.612 61.087 57.345 0.216 0.000 1.266 237 W CB -0.224 29.486 29.460 0.417 0.000 1.150 237 W HN -0.840 7.596 8.180 0.427 0.000 0.496 238 I N -0.948 119.757 120.570 0.226 0.000 2.113 238 I HA -0.756 3.244 4.170 -0.284 0.000 0.238 238 I C 2.311 178.295 176.117 -0.222 0.000 1.070 238 I CA 4.576 65.832 61.300 -0.072 0.000 1.332 238 I CB -0.325 37.705 38.000 0.051 0.000 1.044 238 I HN 0.212 8.678 8.210 0.432 0.003 0.402 239 R N -0.996 119.427 120.500 -0.128 0.000 2.096 239 R HA -0.400 3.823 4.340 -0.195 0.000 0.240 239 R C 3.161 179.316 176.300 -0.240 0.000 1.139 239 R CA 3.570 59.570 56.100 -0.167 0.000 0.952 239 R CB -0.221 30.024 30.300 -0.091 0.000 0.854 239 R HN 0.329 8.579 8.270 -0.034 0.000 0.436 240 S N -1.054 114.487 115.700 -0.265 0.000 2.465 240 S HA -0.120 4.176 4.470 -0.290 0.000 0.241 240 S C 0.848 175.068 174.600 -0.635 0.000 1.000 240 S CA 2.709 60.667 58.200 -0.404 0.000 0.964 240 S CB -0.458 62.489 63.200 -0.421 0.000 0.763 240 S HN 0.408 8.495 8.310 -0.187 0.111 0.512 241 H N -2.173 116.605 119.070 -0.488 0.000 2.893 241 H HA 0.326 4.659 4.556 -0.373 0.000 0.270 241 H C -0.867 174.049 175.328 -0.686 0.000 1.095 241 H CA 0.050 55.768 56.048 -0.551 0.000 1.186 241 H CB 1.259 30.570 29.762 -0.752 0.000 1.562 241 H HN -0.027 7.798 8.280 -0.447 0.187 0.536 242 T N 0.000 114.215 114.554 -0.565 0.000 3.816 242 T HA 0.000 3.812 4.350 -0.897 0.000 0.228 242 T CA 0.000 61.702 62.100 -0.664 0.000 1.349 242 T CB 0.000 68.409 68.868 -0.764 0.000 0.612 242 T HN 0.000 7.857 8.240 -0.444 0.116 0.658