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 1kmg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEE DATA SEQUENCE EDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEQSTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 4.342 4.320 0.037 0.000 0.244 1 A C 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 T N -0.559 114.016 114.554 0.036 0.000 0.580 2 T HA -0.288 4.086 4.350 0.040 0.000 0.770 2 T C -2.037 172.683 174.700 0.032 0.000 0.991 2 T CA -0.055 62.066 62.100 0.034 0.000 4.056 2 T CB 0.143 69.027 68.868 0.027 0.000 2.292 2 T HN 0.749 9.469 8.240 0.048 -0.451 0.396 3 K N 0.581 121.004 120.400 0.039 0.000 2.130 3 K HA 0.553 5.018 4.320 0.010 -0.139 0.268 3 K C -1.084 175.534 176.600 0.031 0.000 0.983 3 K CA -1.870 54.435 56.287 0.030 0.000 0.893 3 K CB 1.172 33.700 32.500 0.047 0.000 1.066 3 K HN -0.162 7.993 8.250 0.045 0.123 0.450 4 A N 2.320 125.165 122.820 0.042 0.000 2.310 4 A HA 0.219 4.543 4.320 0.007 0.000 0.299 4 A C -2.235 175.349 177.584 -0.000 0.000 1.147 4 A CA -1.197 50.853 52.037 0.022 0.000 0.818 4 A CB 1.659 20.674 19.000 0.025 0.000 1.096 4 A HN 0.635 8.819 8.150 0.057 0.000 0.495 5 V N 2.227 122.128 119.914 -0.022 0.000 2.581 5 V HA 0.685 5.001 4.120 -0.021 -0.208 0.303 5 V C -0.835 175.217 176.094 -0.070 0.000 1.041 5 V CA -1.503 60.780 62.300 -0.029 0.000 0.907 5 V CB 3.896 35.718 31.823 -0.002 0.000 0.994 5 V HN 0.303 8.486 8.190 -0.024 -0.007 0.442 6 A N 7.274 130.047 122.820 -0.078 0.000 2.431 6 A HA 0.567 4.839 4.320 -0.080 0.000 0.318 6 A C -1.256 176.309 177.584 -0.033 0.000 1.330 6 A CA -1.608 50.381 52.037 -0.080 0.000 0.804 6 A CB 1.605 20.527 19.000 -0.129 0.000 1.135 6 A HN 0.584 8.703 8.150 -0.052 0.000 0.483 7 V N 6.778 126.677 119.914 -0.025 0.000 2.420 7 V HA -0.117 4.161 4.120 0.002 -0.157 0.274 7 V C -0.722 175.356 176.094 -0.028 0.000 1.003 7 V CA 1.123 63.415 62.300 -0.014 0.000 1.092 7 V CB -1.142 30.674 31.823 -0.013 0.000 1.002 7 V HN 0.547 8.718 8.190 -0.031 0.000 0.473 8 L N 7.891 129.102 121.223 -0.020 0.000 2.265 8 L HA 0.106 4.466 4.340 -0.069 -0.062 0.288 8 L C -1.005 175.837 176.870 -0.046 0.000 1.058 8 L CA -0.176 54.636 54.840 -0.046 0.000 0.809 8 L CB -0.463 41.571 42.059 -0.042 0.000 1.179 8 L HN 0.800 8.912 8.230 0.002 0.119 0.429 9 K N 3.555 123.917 120.400 -0.064 0.000 2.735 9 K HA 0.343 4.769 4.320 -0.053 -0.138 0.197 9 K C 1.651 178.203 176.600 -0.080 0.000 1.468 9 K CA -0.459 55.792 56.287 -0.060 0.000 1.109 9 K CB 3.249 35.722 32.500 -0.045 0.000 1.732 9 K HN 0.650 8.753 8.250 -0.076 0.101 0.541 10 G N 1.343 110.091 108.800 -0.088 0.000 2.698 10 G HA2 -0.447 3.459 3.960 -0.090 0.000 0.337 10 G HA3 -0.447 3.474 3.960 -0.123 -0.035 0.337 10 G C -0.472 174.381 174.900 -0.078 0.000 1.286 10 G CA 2.040 47.082 45.100 -0.097 0.000 1.000 10 G HN -0.331 7.910 8.290 -0.080 0.000 0.547 11 D N 3.620 123.969 120.400 -0.084 0.000 2.434 11 D HA 0.196 4.802 4.640 -0.055 0.000 0.288 11 D C 0.561 176.823 176.300 -0.063 0.000 1.083 11 D CA 0.304 54.264 54.000 -0.066 0.000 0.903 11 D CB 2.287 43.048 40.800 -0.065 0.000 1.476 11 D HN 0.032 8.340 8.370 -0.103 0.000 0.502 12 G N 0.748 109.503 108.800 -0.076 0.000 2.664 12 G HA2 0.009 3.934 3.960 -0.058 0.000 0.242 12 G HA3 0.009 3.917 3.960 -0.085 0.000 0.242 12 G C -0.998 173.864 174.900 -0.063 0.000 1.225 12 G CA -0.809 44.248 45.100 -0.071 0.000 0.849 12 G HN -0.025 8.106 8.290 -0.094 0.103 0.581 13 P HA 0.019 4.416 4.420 -0.039 0.000 0.225 13 P C -2.142 175.128 177.300 -0.049 0.000 1.768 13 P CA -0.119 62.954 63.100 -0.044 0.000 0.943 13 P CB -1.761 29.918 31.700 -0.035 0.000 1.936 14 V N 0.379 120.259 119.914 -0.056 0.000 2.962 14 V HA 0.484 4.701 4.120 -0.049 -0.126 0.313 14 V C -1.672 174.398 176.094 -0.041 0.000 1.099 14 V CA -1.933 60.333 62.300 -0.057 0.000 0.971 14 V CB 4.484 36.256 31.823 -0.085 0.000 1.028 14 V HN 0.090 8.173 8.190 -0.058 0.071 0.430 15 Q N 0.071 119.856 119.800 -0.024 0.000 2.327 15 Q HA 0.709 5.183 4.340 -0.020 -0.146 0.265 15 Q C -1.915 174.090 176.000 0.008 0.000 0.993 15 Q CA -1.438 54.357 55.803 -0.012 0.000 0.885 15 Q CB 3.833 32.565 28.738 -0.010 0.000 1.379 15 Q HN 0.979 9.238 8.270 -0.018 0.000 0.408 16 G N 0.582 109.392 108.800 0.016 0.000 2.576 16 G HA2 0.351 4.338 3.960 0.045 0.000 0.290 16 G HA3 0.351 4.350 3.960 0.065 0.000 0.290 16 G C -3.164 171.763 174.900 0.045 0.000 1.442 16 G CA -0.147 44.979 45.100 0.044 0.000 0.792 16 G HN 0.800 9.092 8.290 0.004 0.000 0.491 17 I N -0.313 120.295 120.570 0.063 0.000 2.499 17 I HA 0.355 4.710 4.170 0.041 -0.160 0.288 17 I C -1.137 175.029 176.117 0.083 0.000 1.048 17 I CA -0.895 60.441 61.300 0.060 0.000 1.062 17 I CB 3.803 41.839 38.000 0.060 0.000 1.238 17 I HN -0.204 8.051 8.210 0.075 0.000 0.426 18 I N 6.343 126.953 120.570 0.067 0.000 2.428 18 I HA 0.082 4.304 4.170 0.087 0.000 0.289 18 I C -0.987 175.143 176.117 0.021 0.000 1.019 18 I CA -1.609 59.728 61.300 0.062 0.000 1.351 18 I CB -0.188 37.838 38.000 0.043 0.000 1.412 18 I HN 0.789 8.901 8.210 0.039 0.122 0.513 19 N N 6.456 125.133 118.700 -0.037 0.000 2.518 19 N HA 0.405 5.259 4.740 -0.050 -0.143 0.254 19 N C -1.626 173.629 175.510 -0.425 0.000 0.979 19 N CA -0.764 52.191 53.050 -0.157 0.000 0.930 19 N CB 2.535 41.010 38.487 -0.021 0.000 1.152 19 N HN 0.714 9.060 8.380 -0.057 0.000 0.505 20 F N 5.681 125.373 119.950 -0.430 0.000 2.411 20 F HA 0.200 4.397 4.527 -0.549 0.000 0.355 20 F C -1.710 173.825 175.800 -0.442 0.000 1.117 20 F CA -1.062 56.674 58.000 -0.440 0.000 1.139 20 F CB 1.200 40.064 39.000 -0.227 0.000 1.120 20 F HN 0.943 9.262 8.300 0.032 0.000 0.493 21 E N 4.770 124.608 120.200 -0.604 0.000 2.429 21 E HA 0.464 4.710 4.350 -0.173 0.000 0.276 21 E C -2.847 173.572 176.600 -0.301 0.000 0.953 21 E CA -1.554 54.648 56.400 -0.330 0.000 0.787 21 E CB 4.725 34.336 29.700 -0.149 0.000 1.307 21 E HN -0.154 7.648 8.360 -0.930 0.000 0.458 22 Q N 0.594 120.318 119.800 -0.128 0.000 2.472 22 Q HA 0.237 4.531 4.340 -0.077 0.000 0.281 22 Q C -1.301 174.689 176.000 -0.017 0.000 0.997 22 Q CA -0.631 55.120 55.803 -0.086 0.000 0.828 22 Q CB 3.585 32.251 28.738 -0.120 0.000 1.443 22 Q HN 0.325 8.553 8.270 -0.070 0.000 0.390 23 K N 3.644 124.044 120.400 -0.000 0.000 1.973 23 K HA -0.315 4.018 4.320 0.022 0.000 0.212 23 K C -0.206 176.395 176.600 0.001 0.000 1.047 23 K CA 3.378 59.671 56.287 0.010 0.000 0.937 23 K CB 0.221 32.728 32.500 0.011 0.000 0.721 23 K HN 0.599 8.845 8.250 -0.007 0.000 0.440 24 E N -3.013 117.182 120.200 -0.007 0.000 3.466 24 E HA 0.135 4.485 4.350 -0.000 0.000 0.265 24 E C -0.751 175.844 176.600 -0.008 0.000 1.291 24 E CA -0.248 56.148 56.400 -0.006 0.000 1.226 24 E CB 0.739 30.434 29.700 -0.008 0.000 1.404 24 E HN -0.149 8.203 8.360 -0.012 0.000 0.697 25 S N -2.320 113.378 115.700 -0.003 0.000 2.559 25 S HA -0.058 4.412 4.470 0.000 0.000 0.212 25 S C -0.631 173.967 174.600 -0.005 0.000 0.994 25 S CA 1.191 59.391 58.200 0.000 0.000 0.903 25 S CB 1.060 64.265 63.200 0.008 0.000 0.861 25 S HN 0.003 8.311 8.310 -0.002 0.000 0.601 26 N N 1.195 119.893 118.700 -0.004 0.000 2.744 26 N HA -0.128 4.607 4.740 -0.008 0.000 0.290 26 N C -0.957 174.544 175.510 -0.014 0.000 1.206 26 N CA 0.063 53.108 53.050 -0.009 0.000 1.119 26 N CB -1.482 37.001 38.487 -0.008 0.000 1.449 26 N HN -0.118 8.261 8.380 -0.002 0.000 0.514 27 G N 0.804 109.592 108.800 -0.021 0.000 2.495 27 G HA2 0.162 4.108 3.960 -0.023 0.000 0.294 27 G HA3 0.162 4.280 3.960 -0.025 -0.172 0.294 27 G C -3.593 171.281 174.900 -0.043 0.000 1.397 27 G CA -0.520 44.564 45.100 -0.027 0.000 0.790 27 G HN -0.295 7.946 8.290 -0.023 0.035 0.486 28 P HA 0.191 4.650 4.420 -0.068 -0.079 0.287 28 P C -1.345 175.888 177.300 -0.112 0.000 1.281 28 P CA -0.707 62.353 63.100 -0.066 0.000 0.781 28 P CB 0.630 32.302 31.700 -0.046 0.000 0.903 29 V N 3.465 123.269 119.914 -0.184 0.000 2.686 29 V HA -0.152 3.793 4.120 -0.291 0.000 0.295 29 V C -0.527 175.367 176.094 -0.333 0.000 1.055 29 V CA 0.181 62.277 62.300 -0.341 0.000 1.050 29 V CB 0.777 32.242 31.823 -0.597 0.000 0.984 29 V HN -0.196 7.897 8.190 -0.162 0.000 0.482 30 K N 6.917 127.113 120.400 -0.341 0.000 2.300 30 K HA 0.291 4.555 4.320 -0.092 0.000 0.264 30 K C -0.969 175.363 176.600 -0.447 0.000 1.083 30 K CA -0.954 55.220 56.287 -0.188 0.000 0.958 30 K CB 0.029 32.599 32.500 0.116 0.000 1.318 30 K HN 0.636 8.643 8.250 -0.405 0.000 0.448 31 V N 4.852 124.566 119.914 -0.334 0.000 2.432 31 V HA 0.013 3.836 4.120 -0.494 0.000 0.271 31 V C -1.056 175.029 176.094 -0.014 0.000 1.046 31 V CA -0.163 61.956 62.300 -0.301 0.000 0.945 31 V CB 0.437 32.186 31.823 -0.124 0.000 0.992 31 V HN 0.644 8.716 8.190 -0.196 0.000 0.471 32 W N 5.217 126.524 121.300 0.013 0.000 2.915 32 W HA 0.557 5.345 4.660 -0.026 -0.144 0.337 32 W C -2.150 174.389 176.519 0.034 0.000 1.102 32 W CA -2.249 55.097 57.345 0.002 0.000 1.224 32 W CB 2.543 31.999 29.460 -0.008 0.000 1.416 32 W HN 0.244 8.067 8.180 -0.594 0.000 0.503 33 G N -0.465 108.460 108.800 0.208 0.000 2.703 33 G HA2 0.456 4.601 3.960 0.181 0.000 0.294 33 G HA3 0.456 4.473 3.960 0.095 0.000 0.294 33 G C -2.251 172.713 174.900 0.105 0.000 1.451 33 G CA 0.056 45.241 45.100 0.141 0.000 0.869 33 G HN -0.006 8.392 8.290 0.178 0.000 0.516 34 S N 1.079 116.841 115.700 0.104 0.000 2.128 34 S HA 0.421 4.931 4.470 0.066 0.000 0.157 34 S C -0.693 173.951 174.600 0.073 0.000 1.650 34 S CA -1.406 56.842 58.200 0.080 0.000 1.269 34 S CB 0.702 63.951 63.200 0.081 0.000 1.227 34 S HN 0.280 8.658 8.310 0.113 0.000 0.405 35 I N 4.385 125.005 120.570 0.084 0.000 2.474 35 I HA -0.028 4.189 4.170 0.080 0.000 0.287 35 I C -1.273 174.881 176.117 0.061 0.000 1.048 35 I CA -0.077 61.278 61.300 0.093 0.000 1.383 35 I CB 0.826 38.929 38.000 0.172 0.000 1.412 35 I HN -0.019 8.238 8.210 0.078 0.000 0.531 36 K N 4.202 124.624 120.400 0.037 0.000 2.433 36 K HA 0.734 5.194 4.320 0.023 -0.126 0.252 36 K C 0.034 176.631 176.600 -0.005 0.000 1.015 36 K CA -2.100 54.198 56.287 0.018 0.000 0.860 36 K CB 3.546 36.056 32.500 0.017 0.000 1.359 36 K HN 0.834 8.995 8.250 0.033 0.109 0.452 37 G N -1.481 107.311 108.800 -0.014 0.000 2.175 37 G HA2 -0.420 3.528 3.960 -0.021 0.000 0.244 37 G HA3 -0.420 3.628 3.960 -0.031 -0.106 0.244 37 G C -0.248 174.614 174.900 -0.063 0.000 0.982 37 G CA 0.136 45.218 45.100 -0.030 0.000 0.641 37 G HN -0.091 8.126 8.290 -0.003 0.071 0.527 38 L N -1.039 120.128 121.223 -0.094 0.000 2.492 38 L HA -0.122 4.060 4.340 -0.264 0.000 0.280 38 L C 0.974 177.760 176.870 -0.139 0.000 1.240 38 L CA 0.481 55.191 54.840 -0.216 0.000 0.831 38 L CB 0.199 42.055 42.059 -0.338 0.000 1.100 38 L HN -0.629 7.495 8.230 -0.061 0.069 0.505 39 T N -3.300 111.156 114.554 -0.162 0.000 2.795 39 T HA -0.117 4.246 4.350 0.022 0.000 0.314 39 T C 0.413 175.215 174.700 0.170 0.000 1.069 39 T CA -0.467 61.644 62.100 0.018 0.000 1.071 39 T CB 0.700 69.621 68.868 0.089 0.000 0.988 39 T HN 0.021 8.073 8.240 -0.314 0.000 0.543 40 E N 1.752 122.052 120.200 0.168 0.000 2.435 40 E HA -0.425 4.114 4.350 0.152 -0.097 0.256 40 E C 1.147 177.893 176.600 0.243 0.000 1.245 40 E CA 0.819 57.322 56.400 0.172 0.000 0.989 40 E CB 0.524 30.279 29.700 0.091 0.000 0.983 40 E HN 0.153 8.579 8.360 0.111 0.000 0.480 41 G N -1.622 107.249 108.800 0.120 0.000 2.645 41 G HA2 -0.434 3.532 3.960 0.008 0.000 0.239 41 G HA3 -0.434 3.513 3.960 -0.023 0.000 0.239 41 G C -1.431 173.380 174.900 -0.149 0.000 1.331 41 G CA -0.319 44.782 45.100 0.002 0.000 0.890 41 G HN -0.001 8.354 8.290 0.108 0.000 0.572 42 L N 0.626 121.691 121.223 -0.264 0.000 2.439 42 L HA 0.235 4.661 4.340 -0.157 -0.180 0.269 42 L C -0.420 175.953 176.870 -0.828 0.000 1.179 42 L CA 0.861 55.513 54.840 -0.313 0.000 0.828 42 L CB 0.684 42.654 42.059 -0.147 0.000 1.106 42 L HN -0.015 8.111 8.230 -0.173 0.000 0.467 43 H N 0.224 119.347 119.070 0.089 0.000 3.018 43 H HA 0.287 5.127 4.556 0.080 -0.236 0.334 43 H C 0.146 175.538 175.328 0.108 0.000 0.983 43 H CA -1.310 54.799 56.048 0.101 0.000 1.363 43 H CB 3.129 32.965 29.762 0.124 0.000 1.668 43 H HN 0.868 9.106 8.280 -0.070 0.000 0.513 44 G N 2.053 110.893 108.800 0.065 0.000 2.474 44 G HA2 -0.127 3.911 3.960 -0.082 0.000 0.233 44 G HA3 -0.127 3.553 3.960 -0.467 0.000 0.233 44 G C -2.496 172.305 174.900 -0.165 0.000 1.278 44 G CA 0.985 45.970 45.100 -0.191 0.000 0.861 44 G HN 0.965 9.203 8.290 0.071 0.094 0.567 45 F N 4.855 124.546 119.950 -0.430 0.000 2.902 45 F HA 0.667 5.354 4.527 -0.017 -0.170 0.368 45 F C -2.022 173.777 175.800 -0.002 0.000 1.202 45 F CA -0.791 57.143 58.000 -0.109 0.000 1.109 45 F CB 2.753 41.763 39.000 0.017 0.000 1.418 45 F HN 0.694 8.690 8.300 -0.330 0.106 0.527 46 H N 4.496 123.616 119.070 0.082 0.000 2.768 46 H HA 0.410 4.950 4.556 -0.027 0.000 0.371 46 H C -2.442 172.950 175.328 0.107 0.000 1.151 46 H CA -1.963 54.088 56.048 0.004 0.000 1.165 46 H CB 4.718 34.311 29.762 -0.282 0.000 1.722 46 H HN 0.808 9.032 8.280 -0.094 0.000 0.543 47 V N 2.530 122.562 119.914 0.197 0.000 2.293 47 V HA 0.284 4.654 4.120 0.175 -0.145 0.275 47 V C -1.862 174.349 176.094 0.195 0.000 1.021 47 V CA -1.783 60.614 62.300 0.161 0.000 0.815 47 V CB 0.855 32.707 31.823 0.049 0.000 1.025 47 V HN 0.595 8.746 8.190 0.124 0.113 0.448 48 H N 8.838 127.978 119.070 0.116 0.000 2.508 48 H HA 0.364 5.184 4.556 0.249 -0.114 0.358 48 H C 1.146 176.580 175.328 0.175 0.000 1.212 48 H CA 0.218 56.373 56.048 0.177 0.000 1.356 48 H CB 2.321 32.170 29.762 0.145 0.000 1.525 48 H HN 0.724 9.253 8.280 0.415 0.000 0.578 49 E N 1.598 122.019 120.200 0.368 0.000 1.928 49 E HA -0.408 4.248 4.350 0.511 0.000 0.215 49 E C 0.640 177.355 176.600 0.192 0.000 0.926 49 E CA 2.597 59.207 56.400 0.350 0.000 0.951 49 E CB -0.216 29.631 29.700 0.245 0.000 0.826 49 E HN 0.424 8.992 8.360 0.348 0.000 0.587 50 E N -2.130 118.147 120.200 0.129 0.000 2.291 50 E HA -0.397 4.096 4.350 0.052 -0.111 0.181 50 E C 0.271 176.900 176.600 0.049 0.000 1.480 50 E CA 0.381 56.822 56.400 0.069 0.000 0.674 50 E CB -1.166 28.563 29.700 0.048 0.000 1.108 50 E HN 0.317 8.751 8.360 0.123 0.000 0.357 51 E N 0.471 120.702 120.200 0.052 0.000 2.408 51 E HA -0.146 4.409 4.350 0.025 -0.190 0.289 51 E C 0.928 177.536 176.600 0.014 0.000 0.770 51 E CA 1.618 58.038 56.400 0.033 0.000 1.717 51 E CB 0.123 29.850 29.700 0.046 0.000 1.271 51 E HN 0.185 8.583 8.360 0.064 0.000 0.567 52 D N -0.518 119.889 120.400 0.012 0.000 2.994 52 D HA -0.012 4.628 4.640 -0.000 0.000 0.240 52 D C -0.437 175.864 176.300 0.002 0.000 1.195 52 D CA -0.066 53.936 54.000 0.004 0.000 0.957 52 D CB -2.298 38.506 40.800 0.005 0.000 1.105 52 D HN 0.226 8.606 8.370 0.018 0.000 0.477 53 N N 0.755 119.455 118.700 -0.001 0.000 2.148 53 N HA -0.117 4.622 4.740 -0.001 0.000 0.186 53 N C 0.433 175.938 175.510 -0.008 0.000 1.031 53 N CA 1.963 55.011 53.050 -0.003 0.000 0.848 53 N CB 0.864 39.347 38.487 -0.006 0.000 1.005 53 N HN 0.352 8.648 8.380 -0.001 0.084 0.427 54 T N -3.118 111.430 114.554 -0.011 0.000 3.945 54 T HA -0.045 4.298 4.350 -0.011 0.000 0.307 54 T C -1.569 173.121 174.700 -0.016 0.000 0.891 54 T CA 0.833 62.925 62.100 -0.013 0.000 1.223 54 T CB 0.720 69.578 68.868 -0.015 0.000 1.008 54 T HN -0.161 8.071 8.240 -0.012 0.000 0.465 55 A N -0.019 122.789 122.820 -0.020 0.000 1.544 55 A HA 0.109 4.416 4.320 -0.022 0.000 0.206 55 A C -1.252 176.313 177.584 -0.032 0.000 1.895 55 A CA 1.757 53.780 52.037 -0.024 0.000 1.585 55 A CB 0.429 19.415 19.000 -0.023 0.000 1.485 55 A HN 0.332 8.469 8.150 -0.022 0.000 0.342 56 G N -2.249 106.528 108.800 -0.037 0.000 2.940 56 G HA2 0.289 4.216 3.960 -0.055 0.000 0.164 56 G HA3 0.289 4.216 3.960 -0.056 0.000 0.164 56 G C -1.116 173.754 174.900 -0.049 0.000 1.326 56 G CA -1.831 43.239 45.100 -0.050 0.000 1.020 56 G HN -0.399 7.871 8.290 -0.034 0.000 0.586 57 c N -1.012 117.548 118.600 -0.067 0.000 2.665 57 c HA -0.137 4.626 4.570 -0.060 -0.229 0.416 57 c C 0.769 174.832 174.090 -0.046 0.000 1.305 57 c CA 0.926 57.214 56.329 -0.067 0.000 1.903 57 c CB -0.944 41.505 42.510 -0.101 0.000 2.704 57 c HN -0.105 8.077 8.230 -0.080 0.000 0.629 58 T N 4.089 118.624 114.554 -0.033 0.000 3.515 58 T HA 0.040 4.372 4.350 -0.030 0.000 0.306 58 T C -0.514 174.176 174.700 -0.016 0.000 0.881 58 T CA 0.406 62.492 62.100 -0.024 0.000 0.930 58 T CB 0.849 69.706 68.868 -0.018 0.000 1.206 58 T HN 0.607 9.241 8.240 -0.029 -0.412 0.662 59 S N 0.356 116.049 115.700 -0.010 0.000 2.453 59 S HA 0.056 4.527 4.470 0.002 0.000 0.185 59 S C -1.369 173.245 174.600 0.023 0.000 0.794 59 S CA 1.483 59.686 58.200 0.005 0.000 1.376 59 S CB 2.103 65.307 63.200 0.006 0.000 0.954 59 S HN 0.461 9.198 8.310 -0.017 -0.437 0.339 60 A N 2.036 124.880 122.820 0.041 0.000 2.302 60 A HA 0.145 4.582 4.320 0.086 -0.065 0.285 60 A C -0.814 176.847 177.584 0.129 0.000 1.105 60 A CA -0.257 51.840 52.037 0.100 0.000 0.816 60 A CB 1.818 20.920 19.000 0.170 0.000 1.067 60 A HN -0.182 8.458 8.150 0.020 -0.478 0.489 61 G N -1.574 107.323 108.800 0.161 0.000 2.463 61 G HA2 0.437 4.483 3.960 0.144 0.000 0.211 61 G HA3 0.437 4.435 3.960 0.064 0.000 0.211 61 G C -2.275 172.750 174.900 0.208 0.000 1.881 61 G CA 0.264 45.451 45.100 0.146 0.000 0.722 61 G HN 0.951 9.775 8.290 0.146 -0.447 0.709 62 P HA 0.019 4.220 4.420 -0.365 0.000 0.277 62 P C -0.455 176.683 177.300 -0.270 0.000 1.276 62 P CA -0.238 62.730 63.100 -0.220 0.000 0.788 62 P CB 0.724 32.282 31.700 -0.237 0.000 1.114 63 H N -0.651 118.102 119.070 -0.528 0.000 2.983 63 H HA -0.080 4.045 4.556 -0.718 0.000 0.222 63 H C -0.753 174.573 175.328 -0.003 0.000 1.828 63 H CA -1.064 54.710 56.048 -0.457 0.000 1.309 63 H CB -2.214 27.279 29.762 -0.448 0.000 1.644 63 H HN 0.159 7.996 8.280 -0.738 0.000 0.561 64 F N -0.191 119.744 119.950 -0.024 0.000 2.688 64 F HA -0.449 4.203 4.527 0.020 -0.114 0.276 64 F C -2.082 173.757 175.800 0.065 0.000 1.034 64 F CA 0.227 58.244 58.000 0.028 0.000 0.991 64 F CB -1.376 37.648 39.000 0.041 0.000 1.119 64 F HN -0.605 7.930 8.300 0.142 -0.150 0.837 65 N N 2.679 121.381 118.700 0.005 0.000 2.411 65 N HA 0.103 4.966 4.740 0.205 0.000 0.259 65 N C -1.076 174.355 175.510 -0.131 0.000 1.103 65 N CA -2.041 51.035 53.050 0.042 0.000 0.954 65 N CB 1.141 39.652 38.487 0.040 0.000 1.085 65 N HN -0.114 8.228 8.380 -0.064 0.000 0.485 66 P HA -0.046 4.191 4.420 -0.305 0.000 0.218 66 P C -1.244 176.003 177.300 -0.089 0.000 1.152 66 P CA 1.232 64.242 63.100 -0.150 0.000 0.826 66 P CB 0.675 32.355 31.700 -0.034 0.000 0.790 67 L N -4.265 116.935 121.223 -0.038 0.000 1.719 67 L HA 0.135 4.452 4.340 -0.039 0.000 0.119 67 L C -1.414 175.450 176.870 -0.009 0.000 1.421 67 L CA 1.123 55.947 54.840 -0.026 0.000 1.093 67 L CB 0.661 42.710 42.059 -0.016 0.000 2.237 67 L HN -0.792 7.581 8.230 -0.013 -0.151 0.465 68 S N -0.610 115.091 115.700 0.002 0.000 2.564 68 S HA 0.112 4.648 4.470 0.026 -0.050 0.141 68 S C -1.241 173.353 174.600 -0.009 0.000 1.474 68 S CA -0.329 57.876 58.200 0.008 0.000 1.236 68 S CB 0.669 63.870 63.200 0.001 0.000 1.481 68 S HN -0.338 7.972 8.310 0.001 0.000 0.397 69 R N 2.252 122.743 120.500 -0.016 0.000 2.637 69 R HA 0.103 4.371 4.340 -0.120 0.000 0.269 69 R C -1.243 174.890 176.300 -0.280 0.000 1.089 69 R CA -1.293 54.714 56.100 -0.155 0.000 1.177 69 R CB 1.068 31.244 30.300 -0.206 0.000 1.091 69 R HN 0.239 8.925 8.270 0.047 -0.388 0.540 70 K N -1.362 118.817 120.400 -0.368 0.000 2.166 70 K HA 0.357 4.759 4.320 -0.091 -0.137 0.245 70 K C -0.822 175.513 176.600 -0.441 0.000 0.967 70 K CA -1.203 54.930 56.287 -0.257 0.000 0.863 70 K CB 2.286 34.724 32.500 -0.103 0.000 1.107 70 K HN 0.217 8.256 8.250 -0.350 0.000 0.436 71 H N 0.424 119.441 119.070 -0.088 0.000 2.671 71 H HA -0.237 4.369 4.556 0.082 0.000 0.372 71 H C 0.221 175.552 175.328 0.005 0.000 1.227 71 H CA 1.249 57.337 56.048 0.067 0.000 1.426 71 H CB 1.615 31.499 29.762 0.202 0.000 1.480 71 H HN 0.192 8.503 8.280 0.248 0.118 0.611 72 G N 0.738 109.126 108.800 -0.688 0.000 2.596 72 G HA2 0.023 4.112 3.960 -0.116 0.000 0.296 72 G HA3 0.023 3.998 3.960 -0.210 -0.141 0.296 72 G C -2.484 172.142 174.900 -0.456 0.000 1.513 72 G CA -0.091 44.800 45.100 -0.349 0.000 0.851 72 G HN -0.572 6.737 8.290 -1.635 0.000 0.548 73 G N -0.932 107.791 108.800 -0.129 0.000 2.485 73 G HA2 0.329 4.309 3.960 0.033 0.000 0.260 73 G HA3 0.329 4.325 3.960 0.060 0.000 0.260 73 G C -1.199 173.689 174.900 -0.020 0.000 1.459 73 G CA -1.052 44.042 45.100 -0.010 0.000 1.060 73 G HN 0.124 8.320 8.290 -0.035 0.072 0.546 74 P HA -0.150 4.274 4.420 0.008 0.000 0.215 74 P C 2.315 179.617 177.300 0.003 0.000 1.157 74 P CA 1.961 65.070 63.100 0.014 0.000 0.856 74 P CB -0.018 31.698 31.700 0.027 0.000 0.786 75 K N -1.481 118.926 120.400 0.011 0.000 2.103 75 K HA -0.282 4.042 4.320 0.006 0.000 0.207 75 K C 0.207 176.807 176.600 -0.001 0.000 1.048 75 K CA 2.231 58.523 56.287 0.008 0.000 0.930 75 K CB -0.819 31.691 32.500 0.016 0.000 0.716 75 K HN -0.026 8.237 8.250 0.022 0.000 0.444 76 D N -1.599 118.796 120.400 -0.008 0.000 2.346 76 D HA -0.187 4.448 4.640 -0.008 0.000 0.236 76 D C 1.358 177.643 176.300 -0.025 0.000 1.259 76 D CA 0.491 54.479 54.000 -0.019 0.000 0.898 76 D CB 1.404 42.181 40.800 -0.039 0.000 1.178 76 D HN -0.236 8.114 8.370 -0.007 0.016 0.457 77 E N 1.122 121.306 120.200 -0.025 0.000 2.051 77 E HA -0.183 4.154 4.350 -0.021 0.000 0.189 77 E C 0.825 177.402 176.600 -0.039 0.000 0.979 77 E CA 2.591 58.975 56.400 -0.026 0.000 0.803 77 E CB 0.801 30.488 29.700 -0.021 0.000 0.761 77 E HN 0.426 8.771 8.360 -0.025 0.000 0.451 78 E N -1.519 118.649 120.200 -0.054 0.000 2.330 78 E HA 0.311 4.620 4.350 -0.068 0.000 0.256 78 E C -0.932 175.595 176.600 -0.122 0.000 1.146 78 E CA -0.330 56.022 56.400 -0.079 0.000 0.945 78 E CB 1.890 31.541 29.700 -0.081 0.000 1.182 78 E HN 0.116 8.878 8.360 -0.049 -0.432 0.480 79 R N -5.415 114.987 120.500 -0.163 0.000 3.033 79 R HA 0.202 4.354 4.340 -0.329 -0.009 0.284 79 R C -2.032 174.135 176.300 -0.221 0.000 0.997 79 R CA -0.683 55.289 56.100 -0.214 0.000 0.851 79 R CB 1.509 31.725 30.300 -0.140 0.000 1.297 79 R HN 0.131 8.307 8.270 -0.157 0.000 0.518 80 H N -0.073 118.994 119.070 -0.005 0.000 2.690 80 H HA 0.036 4.634 4.556 0.070 0.000 0.365 80 H C 0.218 175.598 175.328 0.087 0.000 1.142 80 H CA 1.200 57.294 56.048 0.076 0.000 1.417 80 H CB 0.802 30.648 29.762 0.139 0.000 1.446 80 H HN 0.681 9.521 8.280 0.030 -0.541 0.599 81 V N 2.726 122.767 119.914 0.211 0.000 3.387 81 V HA -0.063 4.128 4.120 0.118 0.000 0.353 81 V C -1.345 174.844 176.094 0.158 0.000 1.193 81 V CA -0.636 61.774 62.300 0.183 0.000 1.379 81 V CB -2.121 29.830 31.823 0.214 0.000 1.157 81 V HN 0.768 9.099 8.190 0.234 0.000 0.431 82 G N -0.205 108.707 108.800 0.185 0.000 5.602 82 G HA2 0.188 4.172 3.960 0.039 0.000 0.197 82 G HA3 0.188 4.410 3.960 0.134 -0.181 0.197 82 G C -2.690 172.280 174.900 0.117 0.000 0.705 82 G CA 0.559 45.728 45.100 0.115 0.000 0.662 82 G HN -0.017 8.254 8.290 0.231 0.157 0.365 83 D N -0.975 119.500 120.400 0.126 0.000 2.738 83 D HA 0.430 5.159 4.640 0.149 0.000 0.237 83 D C -1.226 175.157 176.300 0.138 0.000 1.123 83 D CA -1.540 52.529 54.000 0.115 0.000 0.856 83 D CB 2.700 43.526 40.800 0.044 0.000 1.552 83 D HN -0.438 8.010 8.370 0.131 0.000 0.480 84 L N -0.356 120.996 121.223 0.215 0.000 2.262 84 L HA 0.110 4.517 4.340 0.113 0.000 0.197 84 L C 0.365 177.341 176.870 0.176 0.000 1.073 84 L CA -0.013 54.931 54.840 0.173 0.000 0.800 84 L CB 0.827 43.005 42.059 0.198 0.000 0.987 84 L HN -0.330 8.086 8.230 0.309 0.000 0.470 85 G N -4.909 104.065 108.800 0.290 0.000 1.960 85 G HA2 -0.135 4.041 3.960 0.359 0.000 0.066 85 G HA3 -0.135 3.944 3.960 0.197 0.000 0.066 85 G C -3.183 171.896 174.900 0.297 0.000 0.709 85 G CA 0.536 45.812 45.100 0.293 0.000 1.109 85 G HN -0.414 8.105 8.290 0.382 0.000 0.343 86 N N 0.960 119.784 118.700 0.206 0.000 2.825 86 N HA 0.552 5.512 4.740 0.217 -0.090 0.253 86 N C -1.538 174.050 175.510 0.129 0.000 1.426 86 N CA -0.608 52.548 53.050 0.178 0.000 0.851 86 N CB 3.717 42.275 38.487 0.117 0.000 1.470 86 N HN -0.079 8.397 8.380 0.161 0.000 0.517 87 V N -7.969 112.033 119.914 0.147 0.000 3.156 87 V HA 0.502 4.629 4.120 0.012 0.000 0.311 87 V C -2.242 173.908 176.094 0.093 0.000 1.208 87 V CA -2.949 59.391 62.300 0.066 0.000 1.063 87 V CB 3.051 34.871 31.823 -0.004 0.000 1.098 87 V HN 0.918 9.127 8.190 0.216 0.110 0.452 88 T N 1.262 115.861 114.554 0.075 0.000 2.841 88 T HA 0.379 4.940 4.350 0.067 -0.171 0.285 88 T C -1.055 173.718 174.700 0.121 0.000 0.991 88 T CA -0.594 61.553 62.100 0.079 0.000 0.966 88 T CB 1.866 70.756 68.868 0.036 0.000 0.962 88 T HN 0.220 8.490 8.240 0.050 0.000 0.438 89 A N 7.712 130.650 122.820 0.197 0.000 2.306 89 A HA 0.468 5.059 4.320 0.119 -0.200 0.314 89 A C -1.202 176.446 177.584 0.108 0.000 1.164 89 A CA -2.391 49.743 52.037 0.162 0.000 0.822 89 A CB 2.182 21.301 19.000 0.198 0.000 1.130 89 A HN 0.898 9.102 8.150 0.261 0.102 0.496 90 D N 4.239 124.682 120.400 0.071 0.000 2.049 90 D HA -0.160 4.509 4.640 0.048 0.000 0.240 90 D C 1.291 177.621 176.300 0.050 0.000 0.979 90 D CA 3.404 57.435 54.000 0.051 0.000 0.915 90 D CB 0.763 41.585 40.800 0.036 0.000 1.050 90 D HN 0.426 8.835 8.370 0.065 0.000 0.444 91 K N -4.252 116.172 120.400 0.039 0.000 2.706 91 K HA 0.068 4.410 4.320 0.037 0.000 0.179 91 K C -0.855 175.759 176.600 0.023 0.000 1.768 91 K CA 0.684 56.990 56.287 0.031 0.000 1.281 91 K CB 1.129 33.644 32.500 0.026 0.000 1.819 91 K HN 0.044 8.315 8.250 0.035 0.000 0.602 92 D N -0.008 120.404 120.400 0.020 0.000 2.332 92 D HA 0.000 4.647 4.640 0.011 0.000 0.244 92 D C 0.716 177.024 176.300 0.014 0.000 1.136 92 D CA -0.380 53.629 54.000 0.015 0.000 0.884 92 D CB -0.185 40.623 40.800 0.014 0.000 0.906 92 D HN -0.184 8.199 8.370 0.022 0.000 0.520 93 G N -1.909 106.902 108.800 0.018 0.000 2.187 93 G HA2 -0.337 3.688 3.960 0.021 0.000 0.261 93 G HA3 -0.337 3.678 3.960 -0.009 -0.060 0.261 93 G C -0.674 174.239 174.900 0.022 0.000 1.000 93 G CA 0.492 45.599 45.100 0.011 0.000 0.718 93 G HN -0.069 8.160 8.290 0.026 0.076 0.519 94 V N 0.370 120.304 119.914 0.033 0.000 2.439 94 V HA -0.034 4.298 4.120 0.036 -0.190 0.271 94 V C -0.911 175.216 176.094 0.054 0.000 1.040 94 V CA 0.154 62.477 62.300 0.038 0.000 1.002 94 V CB 0.172 32.014 31.823 0.030 0.000 1.000 94 V HN -0.482 7.679 8.190 0.031 0.049 0.477 95 A N 8.044 130.902 122.820 0.064 0.000 2.261 95 A HA 0.447 4.999 4.320 0.072 -0.189 0.323 95 A C -1.532 176.071 177.584 0.031 0.000 1.107 95 A CA -2.201 49.877 52.037 0.068 0.000 0.883 95 A CB 2.565 21.633 19.000 0.113 0.000 1.251 95 A HN 0.760 8.837 8.150 0.062 0.111 0.502 96 D N -0.867 119.531 120.400 -0.003 0.000 2.375 96 D HA 0.060 4.703 4.640 0.005 0.000 0.259 96 D C -0.050 176.204 176.300 -0.076 0.000 1.235 96 D CA -0.997 52.994 54.000 -0.015 0.000 0.924 96 D CB 0.243 41.041 40.800 -0.002 0.000 1.143 96 D HN 0.204 8.566 8.370 -0.014 0.000 0.529 97 V N 7.716 127.567 119.914 -0.106 0.000 2.346 97 V HA 0.105 3.982 4.120 -0.405 0.000 0.320 97 V C -1.374 174.660 176.094 -0.099 0.000 1.663 97 V CA -0.912 61.233 62.300 -0.259 0.000 1.667 97 V CB -2.286 29.306 31.823 -0.384 0.000 1.465 97 V HN 0.453 8.619 8.190 -0.039 0.000 0.524 98 S N 3.539 119.211 115.700 -0.046 0.000 2.415 98 S HA 0.289 5.022 4.470 0.095 -0.205 0.313 98 S C -0.706 173.890 174.600 -0.007 0.000 1.067 98 S CA 0.535 58.751 58.200 0.026 0.000 1.099 98 S CB 0.511 63.734 63.200 0.039 0.000 0.991 98 S HN -0.288 7.895 8.310 -0.068 0.087 0.491 99 I N 6.587 127.153 120.570 -0.006 0.000 2.865 99 I HA 0.272 4.436 4.170 -0.009 0.000 0.302 99 I C -1.990 174.111 176.117 -0.027 0.000 1.140 99 I CA -1.105 60.186 61.300 -0.016 0.000 1.021 99 I CB 4.621 42.612 38.000 -0.015 0.000 1.233 99 I HN 0.374 8.480 8.210 0.012 0.111 0.427 100 E N 3.422 123.607 120.200 -0.026 0.000 2.923 100 E HA 0.438 4.964 4.350 -0.086 -0.227 0.266 100 E C -1.113 175.463 176.600 -0.041 0.000 1.157 100 E CA -1.093 55.281 56.400 -0.044 0.000 0.795 100 E CB 1.161 30.852 29.700 -0.014 0.000 1.454 100 E HN 0.277 8.629 8.360 -0.013 0.000 0.386 101 D N 3.503 123.870 120.400 -0.054 0.000 2.354 101 D HA 0.082 4.712 4.640 -0.017 0.000 0.247 101 D C 0.197 176.471 176.300 -0.043 0.000 1.138 101 D CA -1.389 52.591 54.000 -0.032 0.000 0.958 101 D CB 2.023 42.817 40.800 -0.009 0.000 1.144 101 D HN -0.242 8.076 8.370 -0.087 0.000 0.458 102 S N 0.029 115.713 115.700 -0.026 0.000 2.666 102 S HA 0.079 4.528 4.470 -0.035 0.000 0.239 102 S C -0.270 174.320 174.600 -0.017 0.000 1.031 102 S CA 0.059 58.243 58.200 -0.025 0.000 1.015 102 S CB 1.644 64.832 63.200 -0.020 0.000 0.981 102 S HN 0.261 8.562 8.310 -0.016 0.000 0.547 103 V N 0.988 120.897 119.914 -0.007 0.000 2.521 103 V HA -0.025 4.093 4.120 -0.004 0.000 0.239 103 V C 0.436 176.539 176.094 0.016 0.000 1.053 103 V CA 2.030 64.332 62.300 0.003 0.000 1.073 103 V CB 1.400 33.231 31.823 0.012 0.000 0.746 103 V HN -0.359 8.386 8.190 -0.005 -0.558 0.476 104 I N -5.883 114.701 120.570 0.023 0.000 3.322 104 I HA 0.008 4.210 4.170 0.054 0.000 0.296 104 I C -1.287 174.843 176.117 0.021 0.000 1.101 104 I CA -0.109 61.216 61.300 0.042 0.000 1.166 104 I CB 1.323 39.367 38.000 0.074 0.000 1.475 104 I HN 0.079 8.779 8.210 0.019 -0.479 0.665 105 S N -2.504 113.225 115.700 0.048 0.000 2.688 105 S HA 0.214 4.670 4.470 -0.023 0.000 0.275 105 S C -1.207 173.451 174.600 0.096 0.000 1.175 105 S CA -1.029 57.189 58.200 0.029 0.000 0.818 105 S CB 3.614 66.829 63.200 0.025 0.000 1.157 105 S HN -0.278 8.080 8.310 0.080 0.000 0.482 106 L N -6.025 115.245 121.223 0.079 0.000 3.209 106 L HA 0.580 5.019 4.340 0.165 0.000 0.279 106 L C -0.440 176.471 176.870 0.068 0.000 1.301 106 L CA -0.632 54.289 54.840 0.134 0.000 1.004 106 L CB 0.089 42.287 42.059 0.231 0.000 1.402 106 L HN -0.013 8.367 8.230 0.025 -0.134 0.577 107 S N 1.324 117.053 115.700 0.048 0.000 2.438 107 S HA 0.117 4.605 4.470 0.030 0.000 0.220 107 S C 0.216 174.836 174.600 0.033 0.000 1.045 107 S CA 0.507 58.728 58.200 0.035 0.000 0.940 107 S CB 1.469 64.687 63.200 0.030 0.000 0.863 107 S HN 0.320 8.603 8.310 0.052 0.058 0.539 108 G N -1.161 107.661 108.800 0.037 0.000 2.324 108 G HA2 -0.162 3.810 3.960 0.019 0.000 0.293 108 G HA3 -0.162 3.818 3.960 0.033 0.000 0.293 108 G C -2.086 172.842 174.900 0.046 0.000 1.297 108 G CA -0.438 44.681 45.100 0.032 0.000 0.853 108 G HN -0.641 7.675 8.290 0.044 0.000 0.535 109 D N -0.954 119.472 120.400 0.043 0.000 4.259 109 D HA -0.434 4.229 4.640 0.039 0.000 0.150 109 D C 0.690 176.999 176.300 0.015 0.000 0.731 109 D CA 2.428 56.465 54.000 0.062 0.000 1.138 109 D CB -0.695 40.184 40.800 0.131 0.000 0.540 109 D HN 0.367 8.757 8.370 0.034 0.000 0.507 110 H N 2.006 121.090 119.070 0.023 0.000 2.547 110 H HA -0.031 4.536 4.556 0.018 0.000 0.272 110 H C 0.898 176.196 175.328 -0.049 0.000 0.989 110 H CA 1.065 57.116 56.048 0.005 0.000 1.214 110 H CB 0.178 29.956 29.762 0.026 0.000 1.389 110 H HN 0.023 8.505 8.280 0.337 0.000 0.577 111 S N 0.171 115.906 115.700 0.057 0.000 2.560 111 S HA -0.241 4.427 4.470 0.050 -0.168 0.276 111 S C 1.217 175.773 174.600 -0.075 0.000 1.350 111 S CA 1.724 59.937 58.200 0.021 0.000 1.024 111 S CB 0.255 63.479 63.200 0.040 0.000 0.864 111 S HN -0.085 8.128 8.310 0.078 0.144 0.536 112 I N -1.647 118.896 120.570 -0.045 0.000 3.860 112 I HA 0.210 4.213 4.170 -0.278 0.000 0.319 112 I C -0.277 175.748 176.117 -0.153 0.000 1.279 112 I CA -1.382 59.828 61.300 -0.150 0.000 1.220 112 I CB 0.095 38.027 38.000 -0.113 0.000 1.027 112 I HN -0.044 8.209 8.210 0.072 0.000 0.428 113 I N 1.262 121.781 120.570 -0.085 0.000 2.919 113 I HA -0.640 3.442 4.170 -0.146 0.000 0.303 113 I C 0.474 176.542 176.117 -0.081 0.000 1.221 113 I CA 2.689 63.938 61.300 -0.086 0.000 1.444 113 I CB 0.189 38.182 38.000 -0.013 0.000 1.331 113 I HN -0.672 7.481 8.210 -0.009 0.051 0.572 114 G N 7.579 116.332 108.800 -0.078 0.000 2.336 114 G HA2 -0.442 3.494 3.960 -0.041 0.000 0.233 114 G HA3 -0.442 3.602 3.960 -0.030 -0.102 0.233 114 G C -0.654 174.216 174.900 -0.050 0.000 1.053 114 G CA 0.096 45.166 45.100 -0.049 0.000 0.625 114 G HN 0.855 8.974 8.290 -0.095 0.113 0.511 115 R N 1.637 122.089 120.500 -0.080 0.000 2.583 115 R HA 0.322 4.871 4.340 0.011 -0.203 0.268 115 R C -0.299 175.971 176.300 -0.049 0.000 1.101 115 R CA -0.527 55.545 56.100 -0.045 0.000 1.180 115 R CB 1.019 31.263 30.300 -0.093 0.000 1.128 115 R HN 0.013 8.024 8.270 -0.121 0.186 0.568 116 T N 3.534 118.088 114.554 0.001 0.000 2.747 116 T HA 0.136 4.643 4.350 -0.059 -0.191 0.301 116 T C -0.699 173.988 174.700 -0.020 0.000 0.952 116 T CA 0.645 62.731 62.100 -0.024 0.000 0.983 116 T CB 0.211 69.070 68.868 -0.015 0.000 0.930 116 T HN 0.287 8.561 8.240 0.056 0.000 0.494 117 L N 8.527 129.702 121.223 -0.079 0.000 2.461 117 L HA -0.050 4.382 4.340 -0.026 -0.107 0.272 117 L C -1.525 175.235 176.870 -0.184 0.000 1.197 117 L CA 1.008 55.791 54.840 -0.095 0.000 0.836 117 L CB 1.109 43.107 42.059 -0.100 0.000 1.105 117 L HN 0.105 8.273 8.230 -0.105 0.000 0.477 118 V N 0.898 120.649 119.914 -0.273 0.000 2.760 118 V HA 0.605 4.645 4.120 -0.449 -0.189 0.309 118 V C -1.469 174.185 176.094 -0.734 0.000 1.077 118 V CA -1.396 60.623 62.300 -0.468 0.000 0.910 118 V CB 3.715 35.232 31.823 -0.511 0.000 1.008 118 V HN 0.723 8.792 8.190 -0.201 0.000 0.424 119 V N 0.707 120.176 119.914 -0.742 0.000 2.398 119 V HA 0.811 4.616 4.120 -0.773 -0.149 0.286 119 V C -1.478 174.358 176.094 -0.429 0.000 1.026 119 V CA -2.766 59.146 62.300 -0.646 0.000 0.868 119 V CB 2.200 33.741 31.823 -0.471 0.000 0.982 119 V HN 0.684 8.525 8.190 -0.582 0.000 0.443 120 H N 7.225 126.195 119.070 -0.167 0.000 2.544 120 H HA 0.666 5.331 4.556 -0.062 -0.146 0.342 120 H C 0.689 176.089 175.328 0.120 0.000 1.185 120 H CA -0.624 55.397 56.048 -0.045 0.000 1.264 120 H CB 3.794 33.522 29.762 -0.057 0.000 1.607 120 H HN 0.904 9.122 8.280 0.084 0.113 0.550 121 E N 1.745 122.090 120.200 0.241 0.000 2.007 121 E HA -0.380 4.090 4.350 0.200 0.000 0.203 121 E C 1.031 177.799 176.600 0.280 0.000 1.020 121 E CA 3.810 60.345 56.400 0.225 0.000 0.845 121 E CB 0.517 30.297 29.700 0.134 0.000 0.779 121 E HN 0.408 8.892 8.360 0.207 0.000 0.466 122 K N -2.435 118.057 120.400 0.152 0.000 2.399 122 K HA 0.207 4.527 4.320 0.000 0.000 0.247 122 K C -0.672 175.920 176.600 -0.013 0.000 1.036 122 K CA -0.926 55.386 56.287 0.042 0.000 0.977 122 K CB 1.127 33.647 32.500 0.035 0.000 1.272 122 K HN 0.027 8.369 8.250 0.153 0.000 0.501 123 A N -0.870 121.914 122.820 -0.060 0.000 2.507 123 A HA -0.118 4.177 4.320 -0.041 0.000 0.235 123 A C -0.096 177.503 177.584 0.025 0.000 1.070 123 A CA 0.430 52.450 52.037 -0.027 0.000 0.768 123 A CB 0.185 19.173 19.000 -0.020 0.000 1.011 123 A HN 0.225 8.342 8.150 -0.055 0.000 0.502 124 D N 0.272 120.716 120.400 0.073 0.000 2.371 124 D HA -0.202 4.559 4.640 0.072 -0.078 0.242 124 D C -0.401 175.953 176.300 0.089 0.000 1.218 124 D CA -0.281 53.791 54.000 0.119 0.000 0.945 124 D CB 1.052 42.057 40.800 0.343 0.000 1.137 124 D HN -0.486 7.935 8.370 0.085 0.000 0.464 125 D N -0.645 119.775 120.400 0.034 0.000 2.224 125 D HA -0.210 4.456 4.640 0.044 0.000 0.205 125 D C 1.076 177.462 176.300 0.144 0.000 0.965 125 D CA 1.787 55.824 54.000 0.061 0.000 0.852 125 D CB 1.170 41.976 40.800 0.009 0.000 0.947 125 D HN 0.140 8.449 8.370 -0.102 0.000 0.494 126 L N -6.280 115.099 121.223 0.260 0.000 5.198 126 L HA -0.406 4.153 4.340 0.258 -0.064 0.414 126 L C 0.000 176.989 176.870 0.197 0.000 0.922 126 L CA 1.714 56.688 54.840 0.223 0.000 1.585 126 L CB -2.224 39.909 42.059 0.123 0.000 1.671 126 L HN 0.562 9.391 8.230 0.363 -0.381 0.621 127 G N -3.761 105.187 108.800 0.247 0.000 2.167 127 G HA2 -0.389 3.704 3.960 0.209 0.000 0.194 127 G HA3 -0.389 3.839 3.960 0.109 -0.202 0.194 127 G C -0.634 174.320 174.900 0.091 0.000 1.027 127 G CA 0.040 45.239 45.100 0.166 0.000 0.717 127 G HN 0.078 8.681 8.290 0.246 -0.166 0.501 128 K N -0.386 120.064 120.400 0.083 0.000 2.242 128 K HA 0.014 4.361 4.320 0.044 0.000 0.200 128 K C 0.558 177.184 176.600 0.044 0.000 1.050 128 K CA -0.537 55.782 56.287 0.053 0.000 0.981 128 K CB 1.293 33.821 32.500 0.046 0.000 0.795 128 K HN 0.291 8.985 8.250 0.102 -0.383 0.477 129 G N -0.700 108.130 108.800 0.049 0.000 2.417 129 G HA2 -0.255 3.724 3.960 0.032 0.000 0.291 129 G HA3 -0.255 3.722 3.960 0.030 0.000 0.291 129 G C 0.683 175.597 174.900 0.023 0.000 1.094 129 G CA 0.020 45.140 45.100 0.033 0.000 1.146 129 G HN -0.239 8.661 8.290 0.064 -0.571 0.519 130 G N 1.217 110.030 108.800 0.022 0.000 2.450 130 G HA2 -0.299 3.671 3.960 0.016 0.000 0.220 130 G HA3 -0.299 3.670 3.960 0.014 0.000 0.220 130 G C -0.159 174.746 174.900 0.010 0.000 1.130 130 G CA 0.821 45.930 45.100 0.015 0.000 0.760 130 G HN 0.673 9.464 8.290 0.026 -0.485 0.557 131 N N -3.180 115.524 118.700 0.007 0.000 3.366 131 N HA 0.148 4.890 4.740 0.004 0.000 0.263 131 N C -0.173 175.338 175.510 0.002 0.000 1.086 131 N CA -0.086 52.965 53.050 0.003 0.000 1.261 131 N CB 1.362 39.848 38.487 -0.002 0.000 1.115 131 N HN -0.318 8.049 8.380 0.007 0.017 1.031 132 E N -0.888 119.311 120.200 -0.002 0.000 1.686 132 E HA -0.017 4.337 4.350 0.006 0.000 0.242 132 E C -0.474 176.120 176.600 -0.011 0.000 1.064 132 E CA 0.899 57.298 56.400 -0.002 0.000 1.555 132 E CB 0.652 30.350 29.700 -0.003 0.000 4.074 132 E HN -0.259 8.097 8.360 -0.007 0.000 0.884 133 Q N 0.345 120.130 119.800 -0.027 0.000 2.217 133 Q HA -0.363 3.941 4.340 -0.059 0.000 0.209 133 Q C 1.984 177.936 176.000 -0.081 0.000 0.988 133 Q CA 3.350 59.120 55.803 -0.055 0.000 0.878 133 Q CB -0.529 28.176 28.738 -0.055 0.000 0.909 133 Q HN 0.588 8.846 8.270 -0.021 0.000 0.424 134 S N -0.457 115.209 115.700 -0.057 0.000 2.432 134 S HA -0.395 4.015 4.470 -0.100 0.000 0.266 134 S C 1.887 176.493 174.600 0.011 0.000 1.076 134 S CA 3.284 61.457 58.200 -0.046 0.000 1.320 134 S CB -0.630 62.572 63.200 0.003 0.000 1.222 134 S HN 0.347 8.683 8.310 -0.035 -0.047 0.439 135 T N -0.338 114.250 114.554 0.056 0.000 2.857 135 T HA -0.212 4.245 4.350 0.179 0.000 0.266 135 T C 2.233 177.016 174.700 0.139 0.000 1.048 135 T CA 3.328 65.495 62.100 0.112 0.000 1.139 135 T CB -0.434 68.472 68.868 0.063 0.000 0.874 135 T HN -0.102 8.069 8.240 0.031 0.088 0.455 136 K N 1.749 122.185 120.400 0.060 0.000 2.009 136 K HA -0.345 4.023 4.320 0.080 0.000 0.210 136 K C 1.880 178.502 176.600 0.037 0.000 1.049 136 K CA 3.962 60.277 56.287 0.047 0.000 0.929 136 K CB 0.090 32.577 32.500 -0.021 0.000 0.714 136 K HN 0.114 8.378 8.250 0.023 0.000 0.440 137 T N -7.726 106.719 114.554 -0.181 0.000 3.176 137 T HA 0.065 3.696 4.350 -1.198 0.000 0.259 137 T C -0.112 174.216 174.700 -0.621 0.000 0.978 137 T CA 0.544 62.220 62.100 -0.707 0.000 1.050 137 T CB 2.848 71.154 68.868 -0.937 0.000 1.136 137 T HN 0.077 8.117 8.240 -0.147 0.111 0.465 138 G N -0.239 108.257 108.800 -0.506 0.000 3.658 138 G HA2 -0.211 3.139 3.960 -1.205 0.000 0.220 138 G HA3 -0.211 3.010 3.960 -1.232 0.000 0.220 138 G C -1.474 173.184 174.900 -0.404 0.000 0.917 138 G CA -0.042 44.528 45.100 -0.884 0.000 0.865 138 G HN 0.053 8.036 8.290 -0.331 0.108 0.652 139 N N -0.091 118.480 118.700 -0.215 0.000 2.689 139 N HA -0.425 4.273 4.740 -0.069 0.000 0.263 139 N C -0.447 175.045 175.510 -0.030 0.000 0.987 139 N CA 0.834 53.831 53.050 -0.089 0.000 0.782 139 N CB -1.000 37.451 38.487 -0.060 0.000 0.903 139 N HN -0.424 7.807 8.380 -0.248 0.000 0.547 140 A N -3.088 119.737 122.820 0.007 0.000 1.972 140 A HA -0.222 4.236 4.320 0.033 -0.118 0.219 140 A C -0.821 176.805 177.584 0.071 0.000 1.169 140 A CA 1.469 53.508 52.037 0.004 0.000 0.635 140 A CB 0.695 19.469 19.000 -0.377 0.000 0.810 140 A HN 0.265 8.404 8.150 0.006 0.014 0.446 141 G N -5.085 103.776 108.800 0.103 0.000 2.756 141 G HA2 -0.422 3.596 3.960 0.097 0.000 0.678 141 G HA3 -0.422 3.718 3.960 0.118 -0.109 0.678 141 G C -0.796 174.245 174.900 0.235 0.000 1.349 141 G CA -1.003 44.177 45.100 0.133 0.000 0.847 141 G HN -0.595 7.726 8.290 0.088 0.022 0.548 142 S N 0.457 116.247 115.700 0.151 0.000 2.559 142 S HA -0.262 4.276 4.470 0.113 0.000 0.282 142 S C 0.134 174.771 174.600 0.062 0.000 1.336 142 S CA 0.652 58.915 58.200 0.105 0.000 1.037 142 S CB 0.579 63.805 63.200 0.043 0.000 0.853 142 S HN 0.177 8.550 8.310 0.105 0.000 0.523 143 R N 0.803 121.265 120.500 -0.063 0.000 2.490 143 R HA -0.174 3.851 4.340 -0.525 0.000 0.280 143 R C -0.467 175.709 176.300 -0.206 0.000 1.077 143 R CA 0.968 56.901 56.100 -0.279 0.000 1.065 143 R CB 0.538 30.655 30.300 -0.305 0.000 1.003 143 R HN 0.359 8.609 8.270 -0.034 0.000 0.470 144 L N -0.729 120.340 121.223 -0.257 0.000 3.031 144 L HA 0.344 4.604 4.340 -0.133 0.000 0.167 144 L C -0.770 175.990 176.870 -0.182 0.000 1.203 144 L CA 0.192 54.924 54.840 -0.181 0.000 0.857 144 L CB 1.596 43.552 42.059 -0.171 0.000 1.368 144 L HN 0.114 8.120 8.230 -0.373 0.000 0.534 145 A N -4.325 118.365 122.820 -0.217 0.000 2.355 145 A HA 0.559 4.920 4.320 -0.152 -0.132 0.324 145 A C -2.328 175.112 177.584 -0.240 0.000 1.117 145 A CA -1.568 50.357 52.037 -0.186 0.000 0.785 145 A CB 2.183 21.098 19.000 -0.142 0.000 1.254 145 A HN -0.500 7.488 8.150 -0.270 0.000 0.453 146 c N -4.612 113.876 118.600 -0.187 0.000 3.295 146 c HA 0.987 5.561 4.570 -0.216 -0.133 0.341 146 c C -1.626 172.389 174.090 -0.125 0.000 1.418 146 c CA -2.279 53.938 56.329 -0.187 0.000 1.240 146 c CB 3.622 46.007 42.510 -0.209 0.000 1.562 146 c HN 0.350 8.522 8.230 -0.144 -0.029 0.457 147 G N -1.717 107.016 108.800 -0.111 0.000 2.473 147 G HA2 0.254 4.169 3.960 -0.073 0.000 0.298 147 G HA3 0.254 4.365 3.960 -0.075 -0.196 0.298 147 G C -2.746 172.105 174.900 -0.083 0.000 1.575 147 G CA 0.549 45.599 45.100 -0.083 0.000 0.846 147 G HN -0.186 8.029 8.290 -0.125 0.000 0.585 148 V N 3.470 123.344 119.914 -0.067 0.000 2.673 148 V HA -0.149 4.114 4.120 -0.067 -0.183 0.303 148 V C -0.390 175.650 176.094 -0.090 0.000 1.046 148 V CA 1.646 63.905 62.300 -0.067 0.000 1.126 148 V CB 0.870 32.666 31.823 -0.046 0.000 0.934 148 V HN -0.216 7.939 8.190 -0.057 0.000 0.487 149 I N 6.817 127.311 120.570 -0.126 0.000 2.440 149 I HA 0.037 4.258 4.170 -0.159 -0.145 0.294 149 I C -0.689 175.352 176.117 -0.128 0.000 0.995 149 I CA -1.153 60.042 61.300 -0.175 0.000 1.306 149 I CB 1.750 39.554 38.000 -0.328 0.000 1.407 149 I HN 0.542 8.678 8.210 -0.123 0.000 0.501 150 G N 7.880 116.618 108.800 -0.102 0.000 2.507 150 G HA2 -0.110 3.821 3.960 -0.049 0.000 0.205 150 G HA3 -0.110 3.822 3.960 -0.047 0.000 0.205 150 G C -0.142 174.739 174.900 -0.031 0.000 0.996 150 G CA -0.009 45.057 45.100 -0.057 0.000 0.776 150 G HN 0.898 9.000 8.290 -0.111 0.121 0.532 151 I N 2.267 122.818 120.570 -0.032 0.000 2.781 151 I HA 0.172 4.334 4.170 -0.014 0.000 0.303 151 I C -1.027 175.087 176.117 -0.004 0.000 1.161 151 I CA -1.542 59.748 61.300 -0.017 0.000 1.341 151 I CB -2.868 35.119 38.000 -0.021 0.000 1.585 151 I HN 0.348 8.441 8.210 -0.047 0.088 0.567 152 A N 3.653 126.475 122.820 0.003 0.000 2.557 152 A HA 0.334 4.663 4.320 0.015 0.000 0.292 152 A C -2.168 175.426 177.584 0.017 0.000 1.139 152 A CA -0.149 51.897 52.037 0.014 0.000 0.665 152 A CB 2.577 21.591 19.000 0.023 0.000 1.285 152 A HN -0.340 7.737 8.150 -0.000 0.072 0.433 153 Q N 0.000 119.814 119.800 0.024 0.000 2.315 153 Q HA 0.000 4.355 4.340 0.025 0.000 0.214 153 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 153 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 153 Q HN 0.000 8.287 8.270 0.028 0.000 0.481