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 2k27_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPHNSIRSGH GGLNQLGGAF VNGRPLPEVV RQRIVDLAHQ GVRPCDISRQ DATA SEQUENCE LRVSHGCVSK ILGRYYETGS IRPGVIGGSK PKVATPKVVE KIGDYKRQNP DATA SEQUENCE TMFAWEIRDR LLAEGVCDND TVPSVSSINR IIRTKVQQPF NLPMDSGAPG DATA SEQUENCE GGSHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.496 4.480 0.027 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 P HA 0.147 4.597 4.420 0.051 0.000 0.273 2 P C -1.196 176.145 177.300 0.069 0.000 1.319 2 P CA -0.179 62.948 63.100 0.045 0.000 0.885 2 P CB 0.003 31.713 31.700 0.017 0.000 1.015 3 H N 6.876 125.942 119.070 -0.006 0.000 3.198 3 H HA -0.149 4.403 4.556 -0.005 0.000 0.255 3 H C -1.183 174.142 175.328 -0.006 0.000 1.729 3 H CA -0.082 55.962 56.048 -0.006 0.000 1.495 3 H CB -0.937 28.822 29.762 -0.005 0.000 1.807 3 H HN 0.237 8.624 8.280 0.178 0.000 0.554 4 N N 2.502 121.081 118.700 -0.200 0.000 4.790 4 N HA -0.289 4.366 4.740 -0.141 0.000 0.352 4 N C -1.763 173.692 175.510 -0.092 0.000 1.812 4 N CA 1.028 53.967 53.050 -0.185 0.000 2.823 4 N CB -0.124 38.191 38.487 -0.285 0.000 0.434 4 N HN -0.082 8.189 8.380 -0.111 0.041 0.755 5 S N -0.299 115.360 115.700 -0.069 0.000 2.579 5 S HA -0.044 4.405 4.470 -0.034 0.000 0.275 5 S C -0.036 174.541 174.600 -0.039 0.000 1.345 5 S CA 0.321 58.495 58.200 -0.044 0.000 1.031 5 S CB 0.503 63.681 63.200 -0.037 0.000 0.892 5 S HN -0.010 8.255 8.310 -0.075 0.000 0.529 6 I N -0.856 119.698 120.570 -0.028 0.000 3.042 6 I HA 0.330 4.486 4.170 -0.023 0.000 0.310 6 I C -0.149 175.953 176.117 -0.024 0.000 1.117 6 I CA -1.951 59.335 61.300 -0.023 0.000 1.003 6 I CB 2.223 40.214 38.000 -0.016 0.000 1.228 6 I HN 0.116 8.311 8.210 -0.026 0.000 0.443 7 R N 3.338 123.825 120.500 -0.022 0.000 4.164 7 R HA 0.122 4.448 4.340 -0.023 0.000 0.195 7 R C -0.549 175.728 176.300 -0.037 0.000 1.712 7 R CA -0.808 55.278 56.100 -0.024 0.000 1.457 7 R CB -2.386 27.905 30.300 -0.015 0.000 1.387 7 R HN 0.372 8.631 8.270 -0.018 0.000 0.785 8 S N 2.853 118.526 115.700 -0.045 0.000 2.562 8 S HA -0.026 4.398 4.470 -0.077 0.000 0.281 8 S C -0.325 174.219 174.600 -0.093 0.000 1.333 8 S CA 1.197 59.356 58.200 -0.068 0.000 1.052 8 S CB 0.573 63.740 63.200 -0.055 0.000 0.884 8 S HN -0.189 8.043 8.310 -0.036 0.056 0.506 9 G N 2.859 111.557 108.800 -0.170 0.000 2.705 9 G HA2 -0.184 3.549 3.960 -0.377 0.000 0.686 9 G HA3 -0.184 3.695 3.960 -0.134 0.000 0.686 9 G C -1.452 173.323 174.900 -0.208 0.000 1.285 9 G CA -0.483 44.477 45.100 -0.233 0.000 0.800 9 G HN -0.006 8.166 8.290 -0.197 0.000 0.611 10 H N 0.186 119.256 119.070 -0.001 0.000 2.671 10 H HA -0.086 4.469 4.556 -0.000 0.000 0.372 10 H C 1.420 176.747 175.328 -0.001 0.000 1.227 10 H CA -0.449 55.598 56.048 -0.001 0.000 1.426 10 H CB 1.107 30.869 29.762 -0.001 0.000 1.480 10 H HN 0.059 8.129 8.280 -0.351 0.000 0.611 11 G N 1.204 110.086 108.800 0.136 0.000 3.102 11 G HA2 -0.178 3.813 3.960 0.051 0.000 0.264 11 G HA3 -0.178 3.814 3.960 0.054 0.000 0.264 11 G C -0.408 174.528 174.900 0.061 0.000 0.788 11 G CA -0.215 44.927 45.100 0.070 0.000 2.029 11 G HN 0.299 8.685 8.290 0.159 0.000 0.608 12 G N 3.906 112.748 108.800 0.069 0.000 2.565 12 G HA2 -0.310 3.680 3.960 0.050 0.000 0.295 12 G HA3 -0.310 3.667 3.960 0.028 0.000 0.295 12 G C -1.139 173.781 174.900 0.033 0.000 1.165 12 G CA 0.170 45.298 45.100 0.047 0.000 0.977 12 G HN -0.254 8.029 8.290 0.082 0.057 0.546 13 L N 3.904 125.128 121.223 0.001 0.000 2.568 13 L HA 0.131 4.435 4.340 -0.059 0.000 0.262 13 L C -1.236 175.619 176.870 -0.025 0.000 0.980 13 L CA -0.127 54.695 54.840 -0.031 0.000 0.882 13 L CB 0.489 42.527 42.059 -0.035 0.000 1.198 13 L HN 0.085 8.318 8.230 0.004 0.000 0.425 14 N N 4.459 123.143 118.700 -0.027 0.000 2.497 14 N HA -0.006 4.726 4.740 -0.014 0.000 0.268 14 N C 0.607 176.102 175.510 -0.024 0.000 1.171 14 N CA 0.022 53.060 53.050 -0.020 0.000 0.948 14 N CB 0.844 39.323 38.487 -0.013 0.000 1.069 14 N HN 0.112 8.471 8.380 -0.034 0.000 0.460 15 Q N 2.973 122.762 119.800 -0.019 0.000 2.061 15 Q HA -0.243 4.085 4.340 -0.020 0.000 0.204 15 Q C 0.184 176.174 176.000 -0.016 0.000 0.984 15 Q CA 1.015 56.807 55.803 -0.018 0.000 0.846 15 Q CB 0.443 29.172 28.738 -0.016 0.000 0.902 15 Q HN 0.439 8.699 8.270 -0.017 0.000 0.421 16 L N -2.048 119.167 121.223 -0.013 0.000 0.591 16 L HA -0.272 4.131 4.340 -0.005 -0.066 0.356 16 L C -0.176 176.693 176.870 -0.003 0.000 1.004 16 L CA 0.947 55.783 54.840 -0.008 0.000 1.223 16 L CB 0.003 42.056 42.059 -0.011 0.000 0.054 16 L HN -0.530 7.740 8.230 -0.013 -0.048 0.096 17 G N 1.731 110.533 108.800 0.004 0.000 2.221 17 G HA2 -0.321 3.648 3.960 0.016 0.000 0.265 17 G HA3 -0.321 3.644 3.960 0.008 0.000 0.265 17 G C 0.507 175.415 174.900 0.013 0.000 1.041 17 G CA 0.226 45.333 45.100 0.010 0.000 0.807 17 G HN 0.301 8.594 8.290 0.005 0.000 0.502 18 G N -0.141 108.665 108.800 0.010 0.000 2.865 18 G HA2 -0.009 3.957 3.960 0.010 0.000 0.292 18 G HA3 -0.009 4.111 3.960 -0.006 -0.163 0.292 18 G C -1.023 173.897 174.900 0.033 0.000 0.800 18 G CA -1.138 43.968 45.100 0.009 0.000 1.838 18 G HN 0.006 8.279 8.290 0.006 0.019 0.535 19 A N 6.864 129.717 122.820 0.055 0.000 2.752 19 A HA -0.133 4.245 4.320 0.096 0.000 0.292 19 A C -0.640 177.056 177.584 0.186 0.000 1.597 19 A CA -0.163 51.932 52.037 0.096 0.000 1.241 19 A CB -1.077 17.965 19.000 0.071 0.000 1.061 19 A HN 0.040 8.191 8.150 0.041 0.023 0.576 20 F N 1.919 121.868 119.950 -0.002 0.000 3.027 20 F HA -0.444 4.082 4.527 -0.001 0.000 0.276 20 F C -1.603 174.196 175.800 -0.002 0.000 0.967 20 F CA 0.684 58.683 58.000 -0.002 0.000 0.929 20 F CB -1.224 37.774 39.000 -0.003 0.000 0.873 20 F HN -0.025 8.392 8.300 0.195 0.000 0.787 21 V N 0.156 120.026 119.914 -0.073 0.000 3.405 21 V HA 0.084 4.146 4.120 -0.096 0.000 0.211 21 V C -0.838 175.167 176.094 -0.149 0.000 1.151 21 V CA 1.055 63.300 62.300 -0.092 0.000 1.323 21 V CB 1.577 33.386 31.823 -0.024 0.000 1.357 21 V HN -0.074 8.001 8.190 -0.033 0.095 0.506 22 N N -3.512 115.130 118.700 -0.097 0.000 2.935 22 N HA -0.036 4.633 4.740 -0.117 0.000 0.248 22 N C -1.263 174.215 175.510 -0.054 0.000 1.276 22 N CA 0.170 53.167 53.050 -0.088 0.000 0.906 22 N CB 1.886 40.330 38.487 -0.072 0.000 1.564 22 N HN -0.349 7.994 8.380 -0.062 0.000 0.500 23 G N -0.146 108.626 108.800 -0.046 0.000 2.359 23 G HA2 -0.329 3.617 3.960 -0.023 0.000 0.298 23 G HA3 -0.329 3.617 3.960 -0.023 0.000 0.298 23 G C -2.122 172.766 174.900 -0.019 0.000 1.030 23 G CA 0.626 45.709 45.100 -0.027 0.000 1.149 23 G HN 0.365 8.622 8.290 -0.054 0.000 0.512 24 R N -0.985 119.504 120.500 -0.019 0.000 2.312 24 R HA 0.332 4.673 4.340 0.002 0.000 0.310 24 R C -2.618 173.687 176.300 0.008 0.000 1.064 24 R CA -2.959 53.139 56.100 -0.003 0.000 0.983 24 R CB 0.642 30.940 30.300 -0.003 0.000 1.139 24 R HN -0.302 7.950 8.270 -0.029 0.000 0.536 25 P HA 0.021 4.451 4.420 0.017 0.000 0.280 25 P C -0.758 176.557 177.300 0.025 0.000 1.244 25 P CA -0.587 62.523 63.100 0.017 0.000 0.784 25 P CB 0.588 32.297 31.700 0.014 0.000 0.913 26 L N -3.073 118.168 121.223 0.030 0.000 3.823 26 L HA -0.318 4.046 4.340 0.041 0.000 0.525 26 L C -1.580 175.315 176.870 0.041 0.000 1.247 26 L CA -0.743 54.119 54.840 0.036 0.000 0.776 26 L CB -1.704 40.374 42.059 0.031 0.000 1.443 26 L HN 0.190 8.438 8.230 0.030 0.000 0.831 27 P HA 0.184 4.644 4.420 0.066 0.000 0.268 27 P C 0.618 177.960 177.300 0.071 0.000 1.541 27 P CA -0.638 62.504 63.100 0.071 0.000 1.093 27 P CB -0.404 31.351 31.700 0.092 0.000 1.551 28 E N 6.041 126.271 120.200 0.051 0.000 2.130 28 E HA -0.507 3.863 4.350 0.033 0.000 0.196 28 E C 1.403 178.021 176.600 0.030 0.000 0.998 28 E CA 3.787 60.208 56.400 0.035 0.000 0.806 28 E CB -0.476 29.238 29.700 0.023 0.000 0.738 28 E HN -0.202 8.186 8.360 0.046 0.000 0.459 29 V N -0.464 119.474 119.914 0.040 0.000 2.370 29 V HA -0.356 3.744 4.120 -0.033 0.000 0.252 29 V C 1.644 177.749 176.094 0.019 0.000 1.068 29 V CA 3.166 65.472 62.300 0.010 0.000 1.061 29 V CB -0.405 31.434 31.823 0.027 0.000 0.656 29 V HN -0.289 7.919 8.190 0.058 0.017 0.455 30 V N 0.478 120.448 119.914 0.093 0.000 2.237 30 V HA -0.495 3.700 4.120 0.124 0.000 0.245 30 V C 1.374 177.489 176.094 0.035 0.000 1.046 30 V CA 4.656 67.014 62.300 0.098 0.000 1.007 30 V CB -0.701 31.193 31.823 0.119 0.000 0.638 30 V HN 0.041 8.171 8.190 0.115 0.129 0.445 31 R N -1.345 119.171 120.500 0.025 0.000 2.113 31 R HA -0.553 3.785 4.340 -0.003 0.000 0.244 31 R C 2.295 178.590 176.300 -0.009 0.000 1.142 31 R CA 3.443 59.546 56.100 0.005 0.000 0.953 31 R CB -0.737 29.570 30.300 0.012 0.000 0.860 31 R HN -0.605 7.688 8.270 0.038 0.000 0.438 32 Q N -2.231 117.561 119.800 -0.014 0.000 2.050 32 Q HA -0.270 4.053 4.340 -0.029 0.000 0.202 32 Q C 2.846 178.821 176.000 -0.041 0.000 0.980 32 Q CA 2.777 58.561 55.803 -0.032 0.000 0.840 32 Q CB -0.575 28.138 28.738 -0.042 0.000 0.898 32 Q HN -0.128 8.138 8.270 -0.006 0.000 0.424 33 R N -0.021 120.450 120.500 -0.048 0.000 2.082 33 R HA -0.338 3.961 4.340 -0.067 0.000 0.234 33 R C 2.570 178.853 176.300 -0.027 0.000 1.136 33 R CA 3.606 59.675 56.100 -0.052 0.000 0.935 33 R CB -0.148 30.118 30.300 -0.056 0.000 0.842 33 R HN 0.017 8.261 8.270 -0.045 0.000 0.430 34 I N -1.256 119.302 120.570 -0.019 0.000 2.179 34 I HA -0.327 3.830 4.170 -0.022 0.000 0.242 34 I C 2.026 178.131 176.117 -0.020 0.000 1.088 34 I CA 1.441 62.727 61.300 -0.024 0.000 1.357 34 I CB -1.944 36.032 38.000 -0.039 0.000 1.051 34 I HN -0.124 8.077 8.210 -0.014 0.000 0.409 35 V N 0.436 120.340 119.914 -0.017 0.000 2.287 35 V HA -0.592 3.529 4.120 0.001 0.000 0.248 35 V C 1.806 177.913 176.094 0.020 0.000 1.053 35 V CA 5.025 67.324 62.300 -0.002 0.000 1.027 35 V CB -0.447 31.369 31.823 -0.011 0.000 0.646 35 V HN 0.075 8.253 8.190 -0.021 0.000 0.447 36 D N -0.372 120.028 120.400 0.000 0.000 2.087 36 D HA -0.335 4.310 4.640 0.009 0.000 0.192 36 D C 2.156 178.483 176.300 0.046 0.000 0.993 36 D CA 3.391 57.397 54.000 0.010 0.000 0.828 36 D CB 0.284 41.070 40.800 -0.025 0.000 0.968 36 D HN -0.220 8.140 8.370 -0.018 0.000 0.448 37 L N -1.410 119.823 121.223 0.017 0.000 2.079 37 L HA -0.394 3.957 4.340 0.020 0.000 0.210 37 L C 2.255 179.137 176.870 0.020 0.000 1.081 37 L CA 3.719 58.568 54.840 0.015 0.000 0.752 37 L CB -0.262 41.797 42.059 -0.001 0.000 0.896 37 L HN -0.044 8.186 8.230 -0.001 0.000 0.433 38 A N -3.161 119.670 122.820 0.018 0.000 1.972 38 A HA -0.336 3.978 4.320 -0.010 0.000 0.219 38 A C 1.678 179.275 177.584 0.021 0.000 1.169 38 A CA 2.747 54.789 52.037 0.008 0.000 0.635 38 A CB -0.720 18.278 19.000 -0.004 0.000 0.810 38 A HN 0.187 8.337 8.150 0.014 0.008 0.446 39 H N -0.236 118.820 119.070 -0.024 0.000 2.270 39 H HA -0.280 4.264 4.556 -0.019 0.000 0.299 39 H C 2.340 177.657 175.328 -0.017 0.000 1.077 39 H CA 3.172 59.207 56.048 -0.020 0.000 1.294 39 H CB 0.211 29.961 29.762 -0.020 0.000 1.371 39 H HN -0.456 7.784 8.280 0.153 0.132 0.491 40 Q N -3.332 116.488 119.800 0.032 0.000 2.369 40 Q HA -0.156 4.130 4.340 -0.091 0.000 0.206 40 Q C 1.374 177.345 176.000 -0.047 0.000 0.963 40 Q CA 0.305 56.094 55.803 -0.024 0.000 0.894 40 Q CB 0.464 29.227 28.738 0.040 0.000 0.965 40 Q HN -0.708 7.648 8.270 0.143 0.000 0.475 41 G N 0.908 109.687 108.800 -0.035 0.000 2.643 41 G HA2 -0.325 3.691 3.960 -0.032 0.000 0.280 41 G HA3 -0.325 3.606 3.960 -0.048 0.000 0.280 41 G C -0.553 174.336 174.900 -0.019 0.000 1.120 41 G CA -0.103 44.976 45.100 -0.035 0.000 1.165 41 G HN -0.380 7.776 8.290 -0.013 0.126 0.540 42 V N 2.240 122.149 119.914 -0.009 0.000 2.415 42 V HA -0.084 4.034 4.120 -0.004 0.000 0.267 42 V C 0.041 176.133 176.094 -0.004 0.000 1.042 42 V CA -0.161 62.137 62.300 -0.004 0.000 1.000 42 V CB -0.704 31.120 31.823 0.001 0.000 1.015 42 V HN 0.032 8.218 8.190 -0.006 0.000 0.478 43 R N 8.076 128.574 120.500 -0.003 0.000 2.734 43 R HA 0.117 4.456 4.340 -0.002 0.000 0.266 43 R C -0.305 175.999 176.300 0.007 0.000 1.044 43 R CA -0.953 55.147 56.100 0.000 0.000 1.128 43 R CB -1.264 29.036 30.300 -0.000 0.000 1.010 43 R HN -0.059 8.208 8.270 -0.004 0.000 0.461 44 P HA -0.098 4.333 4.420 0.020 0.000 0.215 44 P C 0.571 177.887 177.300 0.027 0.000 1.153 44 P CA 2.379 65.492 63.100 0.022 0.000 0.853 44 P CB -0.219 31.498 31.700 0.029 0.000 0.788 45 C N -5.681 113.632 119.300 0.022 0.000 2.443 45 C HA -0.098 4.380 4.460 0.029 0.000 0.290 45 C C 0.378 175.379 174.990 0.018 0.000 1.476 45 C CA 2.408 61.439 59.018 0.021 0.000 1.772 45 C CB -0.720 27.027 27.740 0.012 0.000 1.714 45 C HN 0.140 8.380 8.230 0.017 0.000 0.562 46 D N 0.154 120.563 120.400 0.015 0.000 2.469 46 D HA 0.044 4.692 4.640 0.013 0.000 0.240 46 D C 1.080 177.388 176.300 0.014 0.000 1.087 46 D CA 1.442 55.450 54.000 0.013 0.000 0.876 46 D CB 1.209 42.013 40.800 0.007 0.000 1.160 46 D HN -0.248 7.927 8.370 0.014 0.203 0.497 47 I N 0.994 121.573 120.570 0.016 0.000 2.163 47 I HA -0.615 3.563 4.170 0.014 0.000 0.243 47 I C 1.509 177.641 176.117 0.024 0.000 1.085 47 I CA 4.247 65.558 61.300 0.018 0.000 1.347 47 I CB -0.179 37.831 38.000 0.017 0.000 1.044 47 I HN -0.016 8.113 8.210 0.016 0.090 0.408 48 S N -0.652 115.066 115.700 0.030 0.000 2.380 48 S HA -0.401 4.158 4.470 0.037 -0.067 0.229 48 S C 1.884 176.502 174.600 0.030 0.000 1.043 48 S CA 3.862 62.084 58.200 0.036 0.000 1.038 48 S CB -0.751 62.478 63.200 0.047 0.000 0.872 48 S HN -0.111 8.218 8.310 0.032 0.000 0.456 49 R N 1.736 122.251 120.500 0.024 0.000 2.064 49 R HA -0.346 4.006 4.340 0.021 0.000 0.228 49 R C 2.977 179.288 176.300 0.019 0.000 1.144 49 R CA 3.136 59.248 56.100 0.019 0.000 0.932 49 R CB -0.400 29.909 30.300 0.015 0.000 0.833 49 R HN -0.161 7.995 8.270 0.022 0.128 0.429 50 Q N -0.537 119.273 119.800 0.016 0.000 2.112 50 Q HA -0.310 4.037 4.340 0.011 0.000 0.206 50 Q C 2.210 178.222 176.000 0.020 0.000 0.987 50 Q CA 2.862 58.673 55.803 0.014 0.000 0.858 50 Q CB -0.071 28.672 28.738 0.008 0.000 0.905 50 Q HN -0.225 8.054 8.270 0.015 0.000 0.420 51 L N -5.400 115.840 121.223 0.028 0.000 2.529 51 L HA 0.052 4.422 4.340 0.049 0.000 0.223 51 L C -0.509 176.386 176.870 0.041 0.000 1.113 51 L CA 0.043 54.909 54.840 0.043 0.000 0.861 51 L CB -0.055 42.036 42.059 0.053 0.000 1.012 51 L HN -0.298 7.948 8.230 0.027 0.000 0.461 52 R N -3.545 116.975 120.500 0.032 0.000 3.084 52 R HA -0.394 4.050 4.340 0.027 -0.088 0.258 52 R C -0.944 175.373 176.300 0.027 0.000 0.914 52 R CA 0.662 56.779 56.100 0.028 0.000 0.646 52 R CB -2.862 27.454 30.300 0.027 0.000 1.330 52 R HN -0.399 7.725 8.270 0.029 0.163 0.465 53 V N -6.422 113.509 119.914 0.028 0.000 3.167 53 V HA 0.273 4.401 4.120 0.014 0.000 0.310 53 V C -1.247 174.865 176.094 0.029 0.000 1.207 53 V CA -2.927 59.385 62.300 0.021 0.000 1.059 53 V CB 2.877 34.710 31.823 0.017 0.000 1.079 53 V HN -0.283 7.816 8.190 0.031 0.109 0.446 54 S N -0.197 115.510 115.700 0.011 0.000 2.327 54 S HA 0.071 4.599 4.470 0.096 0.000 0.157 54 S C -0.057 174.605 174.600 0.103 0.000 1.227 54 S CA 1.883 60.108 58.200 0.042 0.000 1.907 54 S CB 1.253 64.417 63.200 -0.059 0.000 0.563 54 S HN 0.567 8.866 8.310 -0.018 0.000 0.377 55 H N -7.514 111.564 119.070 0.015 0.000 2.129 55 H HA 0.018 4.583 4.556 0.015 0.000 0.165 55 H C 1.817 177.156 175.328 0.020 0.000 0.928 55 H CA 0.636 56.693 56.048 0.016 0.000 0.904 55 H CB 0.037 29.807 29.762 0.013 0.000 0.940 55 H HN -0.063 7.984 8.280 -0.388 0.000 0.394 56 G N 1.689 110.177 108.800 -0.520 0.000 2.422 56 G HA2 -0.234 3.682 3.960 -0.074 0.000 0.218 56 G HA3 -0.234 3.544 3.960 -0.304 0.000 0.218 56 G C 1.329 176.160 174.900 -0.116 0.000 1.146 56 G CA 1.855 46.815 45.100 -0.234 0.000 0.769 56 G HN 0.366 7.824 8.290 -1.386 0.000 0.547 57 C N 1.103 120.322 119.300 -0.134 0.000 2.413 57 C HA -0.265 4.167 4.460 -0.046 0.000 0.276 57 C C 1.860 176.840 174.990 -0.016 0.000 1.236 57 C CA 3.288 62.271 59.018 -0.058 0.000 1.735 57 C CB -0.645 27.063 27.740 -0.053 0.000 2.031 57 C HN 0.030 8.116 8.230 -0.223 0.010 0.474 58 V N 0.188 120.100 119.914 -0.002 0.000 2.332 58 V HA -0.495 3.637 4.120 0.019 0.000 0.248 58 V C 1.848 177.956 176.094 0.024 0.000 1.055 58 V CA 4.550 66.864 62.300 0.022 0.000 1.038 58 V CB -0.375 31.475 31.823 0.045 0.000 0.651 58 V HN -0.409 7.692 8.190 -0.013 0.081 0.450 59 S N -0.225 115.497 115.700 0.035 0.000 2.359 59 S HA -0.406 4.100 4.470 0.060 0.000 0.224 59 S C 2.135 176.771 174.600 0.060 0.000 1.035 59 S CA 3.906 62.141 58.200 0.058 0.000 1.018 59 S CB -0.391 62.854 63.200 0.075 0.000 0.876 59 S HN 0.031 8.359 8.310 0.031 0.000 0.448 60 K N 1.229 121.656 120.400 0.045 0.000 2.057 60 K HA -0.244 4.131 4.320 0.093 0.000 0.207 60 K C 2.834 179.446 176.600 0.021 0.000 1.049 60 K CA 3.210 59.527 56.287 0.050 0.000 0.931 60 K CB -0.033 32.485 32.500 0.030 0.000 0.714 60 K HN -0.487 7.778 8.250 0.025 0.000 0.440 61 I N -0.404 120.172 120.570 0.010 0.000 2.110 61 I HA -0.476 3.704 4.170 0.015 0.000 0.236 61 I C 1.341 177.442 176.117 -0.027 0.000 1.068 61 I CA 3.810 65.114 61.300 0.006 0.000 1.333 61 I CB 0.233 38.245 38.000 0.020 0.000 1.054 61 I HN -0.077 8.140 8.210 0.012 0.000 0.402 62 L N -2.701 118.500 121.223 -0.037 0.000 1.994 62 L HA -0.189 4.112 4.340 -0.065 0.000 0.208 62 L C 0.982 177.749 176.870 -0.172 0.000 1.071 62 L CA 1.778 56.573 54.840 -0.074 0.000 0.745 62 L CB 0.311 42.343 42.059 -0.045 0.000 0.892 62 L HN -0.072 8.149 8.230 -0.015 0.000 0.431 63 G N -3.061 105.619 108.800 -0.200 0.000 2.865 63 G HA2 0.012 3.480 3.960 -0.821 0.000 0.292 63 G HA3 0.012 3.807 3.960 -0.338 -0.038 0.292 63 G C -0.409 174.199 174.900 -0.487 0.000 0.800 63 G CA -0.276 44.503 45.100 -0.534 0.000 1.838 63 G HN -0.189 8.049 8.290 -0.085 0.000 0.535 64 R N 3.949 124.177 120.500 -0.453 0.000 2.062 64 R HA -0.123 4.186 4.340 -0.051 0.000 0.229 64 R C 0.479 176.721 176.300 -0.097 0.000 1.128 64 R CA -0.759 55.228 56.100 -0.189 0.000 0.960 64 R CB 0.562 30.786 30.300 -0.127 0.000 0.855 64 R HN -0.645 7.320 8.270 -0.463 0.028 0.432 65 Y N -2.311 117.925 120.300 -0.108 0.000 2.944 65 Y HA -0.239 4.066 4.550 -0.409 0.000 0.136 65 Y C -1.162 174.673 175.900 -0.109 0.000 1.830 65 Y CA -0.394 57.583 58.100 -0.205 0.000 0.957 65 Y CB -2.386 36.031 38.460 -0.071 0.000 1.558 65 Y HN 0.022 7.846 8.280 -0.760 0.000 0.345 66 Y N -4.951 115.396 120.300 0.079 0.000 2.823 66 Y HA -0.289 4.379 4.550 0.035 -0.096 0.067 66 Y C 0.056 175.981 175.900 0.043 0.000 1.990 66 Y CA -0.722 57.412 58.100 0.056 0.000 1.150 66 Y CB -1.699 36.801 38.460 0.067 0.000 1.811 66 Y HN -0.160 7.850 8.280 -0.450 0.000 0.302 67 E N 4.116 124.387 120.200 0.117 0.000 2.491 67 E HA -0.167 4.217 4.350 0.056 0.000 0.250 67 E C 0.648 177.303 176.600 0.091 0.000 1.061 67 E CA 0.957 57.402 56.400 0.076 0.000 0.942 67 E CB 0.495 30.222 29.700 0.044 0.000 0.957 67 E HN 0.375 8.787 8.360 0.087 0.000 0.480 68 T N 1.127 115.731 114.554 0.085 0.000 3.622 68 T HA -0.406 3.988 4.350 0.075 0.000 0.380 68 T C 0.149 174.896 174.700 0.079 0.000 0.764 68 T CA 0.824 62.969 62.100 0.074 0.000 1.908 68 T CB -1.976 66.924 68.868 0.052 0.000 1.771 68 T HN 0.773 9.060 8.240 0.079 0.000 0.706 69 G N -1.838 107.030 108.800 0.114 0.000 2.370 69 G HA2 -0.335 3.700 3.960 0.125 0.000 0.295 69 G HA3 -0.335 3.657 3.960 0.055 0.000 0.295 69 G C -1.309 173.637 174.900 0.076 0.000 1.045 69 G CA 0.090 45.246 45.100 0.093 0.000 1.199 69 G HN -0.236 8.063 8.290 0.153 0.083 0.513 70 S N 0.203 115.978 115.700 0.125 0.000 2.843 70 S HA 0.182 4.690 4.470 0.063 0.000 0.301 70 S C -0.863 173.842 174.600 0.175 0.000 1.206 70 S CA -0.857 57.404 58.200 0.102 0.000 0.875 70 S CB 1.544 64.786 63.200 0.070 0.000 1.248 70 S HN -0.507 7.809 8.310 0.198 0.112 0.555 71 I N -2.026 118.621 120.570 0.128 0.000 6.793 71 I HA -0.362 3.863 4.170 0.092 0.000 0.126 71 I C -1.668 174.574 176.117 0.209 0.000 1.828 71 I CA 0.852 62.236 61.300 0.139 0.000 2.046 71 I CB -1.735 36.333 38.000 0.114 0.000 3.541 71 I HN 0.182 8.444 8.210 0.086 0.000 0.172 72 R N 0.111 120.688 120.500 0.127 0.000 2.857 72 R HA 0.266 4.694 4.340 0.147 0.000 0.216 72 R C -2.512 173.812 176.300 0.040 0.000 1.555 72 R CA -1.640 54.520 56.100 0.098 0.000 1.408 72 R CB -0.621 29.680 30.300 0.002 0.000 1.553 72 R HN -0.216 8.104 8.270 0.084 0.000 0.708 73 P HA 0.132 4.563 4.420 0.019 0.000 0.271 73 P C -0.840 176.473 177.300 0.021 0.000 1.380 73 P CA 0.011 63.127 63.100 0.027 0.000 0.992 73 P CB -0.769 30.948 31.700 0.028 0.000 1.230 74 G N 3.467 112.273 108.800 0.010 0.000 2.633 74 G HA2 0.004 3.970 3.960 0.009 0.000 0.299 74 G HA3 0.004 3.970 3.960 0.010 0.000 0.299 74 G C -3.166 171.731 174.900 -0.004 0.000 1.501 74 G CA 0.574 45.678 45.100 0.006 0.000 0.887 74 G HN -0.203 8.089 8.290 0.003 0.000 0.561 75 V N 3.332 123.245 119.914 -0.002 0.000 2.823 75 V HA 0.371 4.485 4.120 -0.010 0.000 0.296 75 V C -1.181 174.912 176.094 -0.002 0.000 1.250 75 V CA -0.295 62.002 62.300 -0.005 0.000 0.939 75 V CB 2.401 34.220 31.823 -0.006 0.000 1.062 75 V HN 0.166 8.357 8.190 0.002 0.000 0.433 76 I N 6.795 127.364 120.570 -0.003 0.000 2.519 76 I HA 0.249 4.420 4.170 0.002 0.000 0.287 76 I C -0.301 175.816 176.117 -0.000 0.000 1.047 76 I CA 0.153 61.453 61.300 -0.000 0.000 1.381 76 I CB 0.549 38.548 38.000 -0.000 0.000 1.417 76 I HN 0.365 8.572 8.210 -0.005 0.000 0.540 77 G N 4.008 112.808 108.800 0.001 0.000 2.559 77 G HA2 0.183 4.143 3.960 0.000 0.000 0.291 77 G HA3 0.183 4.143 3.960 0.001 0.000 0.291 77 G C -1.732 173.169 174.900 0.002 0.000 1.424 77 G CA -0.184 44.916 45.100 0.001 0.000 0.786 77 G HN 0.155 8.446 8.290 0.002 0.000 0.485 78 G N -1.074 107.727 108.800 0.002 0.000 2.387 78 G HA2 0.647 4.608 3.960 0.002 0.000 0.294 78 G HA3 0.647 4.608 3.960 0.002 0.000 0.294 78 G C -1.823 173.078 174.900 0.002 0.000 1.509 78 G CA -0.097 45.004 45.100 0.002 0.000 0.806 78 G HN 0.874 9.164 8.290 0.001 0.000 0.546 79 S N -1.424 114.277 115.700 0.002 0.000 2.587 79 S HA 0.678 5.149 4.470 0.001 0.000 0.269 79 S C -1.921 172.680 174.600 0.002 0.000 1.154 79 S CA -0.427 57.774 58.200 0.001 0.000 0.824 79 S CB 1.716 64.916 63.200 0.001 0.000 1.118 79 S HN 0.261 8.572 8.310 0.002 0.000 0.462 80 K N 2.429 122.830 120.400 0.002 0.000 3.088 80 K HA 0.339 4.660 4.320 0.002 0.000 0.193 80 K C -2.622 173.979 176.600 0.002 0.000 1.176 80 K CA -0.998 55.290 56.287 0.002 0.000 0.907 80 K CB 0.160 32.662 32.500 0.002 0.000 1.139 80 K HN 0.314 8.564 8.250 0.001 0.000 0.597 81 P HA 0.269 4.690 4.420 0.001 0.000 0.279 81 P C -1.147 176.155 177.300 0.002 0.000 1.252 81 P CA -0.779 62.322 63.100 0.001 0.000 0.811 81 P CB 1.442 33.143 31.700 0.001 0.000 1.035 82 K N 1.809 122.210 120.400 0.002 0.000 2.142 82 K HA 0.086 4.408 4.320 0.003 0.000 0.250 82 K C -0.785 175.816 176.600 0.002 0.000 1.148 82 K CA -0.519 55.770 56.287 0.002 0.000 1.040 82 K CB -0.997 31.505 32.500 0.003 0.000 1.569 82 K HN 0.180 8.431 8.250 0.002 0.000 0.361 83 V N 3.398 123.312 119.914 0.001 0.000 2.612 83 V HA 0.187 4.307 4.120 -0.000 0.000 0.301 83 V C -0.358 175.736 176.094 -0.001 0.000 1.046 83 V CA -0.323 61.977 62.300 0.000 0.000 0.946 83 V CB 1.440 33.263 31.823 -0.000 0.000 1.003 83 V HN -0.107 8.054 8.190 0.001 0.029 0.459 84 A N 5.779 128.598 122.820 -0.002 0.000 2.599 84 A HA 0.373 4.691 4.320 -0.004 0.000 0.290 84 A C -1.819 175.761 177.584 -0.007 0.000 1.101 84 A CA -0.293 51.741 52.037 -0.004 0.000 0.674 84 A CB 1.650 20.648 19.000 -0.004 0.000 1.277 84 A HN 0.085 8.234 8.150 -0.002 0.000 0.419 85 T N -1.095 113.453 114.554 -0.010 0.000 2.909 85 T HA 0.256 4.600 4.350 -0.010 0.000 0.289 85 T C -0.196 174.494 174.700 -0.017 0.000 1.005 85 T CA -2.694 59.398 62.100 -0.013 0.000 1.084 85 T CB 0.119 68.978 68.868 -0.015 0.000 0.975 85 T HN -0.235 7.998 8.240 -0.011 0.000 0.509 86 P HA -0.096 4.314 4.420 -0.017 0.000 0.226 86 P C 1.117 178.401 177.300 -0.027 0.000 1.153 86 P CA 1.048 64.137 63.100 -0.018 0.000 0.777 86 P CB 0.413 32.105 31.700 -0.013 0.000 0.794 87 K N -1.050 119.332 120.400 -0.031 0.000 2.281 87 K HA -0.236 4.224 4.320 -0.039 -0.163 0.203 87 K C 1.692 178.254 176.600 -0.065 0.000 1.046 87 K CA 2.659 58.921 56.287 -0.041 0.000 0.938 87 K CB -0.568 31.911 32.500 -0.035 0.000 0.737 87 K HN 0.131 8.318 8.250 -0.025 0.048 0.458 88 V N -0.257 119.619 119.914 -0.064 0.000 2.453 88 V HA -0.486 3.560 4.120 -0.122 0.000 0.252 88 V C 1.690 177.724 176.094 -0.101 0.000 1.068 88 V CA 3.980 66.226 62.300 -0.090 0.000 1.070 88 V CB -0.374 31.412 31.823 -0.062 0.000 0.664 88 V HN -0.702 7.418 8.190 -0.047 0.042 0.461 89 V N -0.932 118.942 119.914 -0.067 0.000 2.332 89 V HA -0.526 3.561 4.120 -0.055 0.000 0.248 89 V C 1.701 177.750 176.094 -0.074 0.000 1.055 89 V CA 4.792 67.057 62.300 -0.058 0.000 1.038 89 V CB -0.469 31.334 31.823 -0.033 0.000 0.651 89 V HN 0.020 8.050 8.190 -0.052 0.129 0.450 90 E N -0.689 119.465 120.200 -0.075 0.000 2.077 90 E HA -0.388 3.927 4.350 -0.058 0.000 0.193 90 E C 2.499 179.022 176.600 -0.129 0.000 0.989 90 E CA 3.261 59.615 56.400 -0.077 0.000 0.800 90 E CB -0.582 29.083 29.700 -0.059 0.000 0.746 90 E HN -0.421 7.793 8.360 -0.067 0.105 0.452 91 K N -0.784 119.494 120.400 -0.204 0.000 2.097 91 K HA -0.243 4.016 4.320 -0.377 -0.165 0.206 91 K C 2.560 178.848 176.600 -0.519 0.000 1.049 91 K CA 3.000 59.039 56.287 -0.414 0.000 0.933 91 K CB -0.188 32.020 32.500 -0.487 0.000 0.717 91 K HN -0.405 7.660 8.250 -0.169 0.083 0.442 92 I N -0.478 119.920 120.570 -0.287 0.000 2.179 92 I HA -0.358 3.721 4.170 -0.152 0.000 0.242 92 I C 2.086 178.158 176.117 -0.075 0.000 1.088 92 I CA 3.338 64.545 61.300 -0.154 0.000 1.357 92 I CB -1.145 36.808 38.000 -0.078 0.000 1.051 92 I HN -0.159 7.835 8.210 -0.211 0.088 0.409 93 G N -0.165 108.592 108.800 -0.072 0.000 2.491 93 G HA2 -0.428 3.518 3.960 -0.024 0.000 0.218 93 G HA3 -0.428 3.534 3.960 -0.036 -0.023 0.218 93 G C 1.209 176.106 174.900 -0.006 0.000 1.180 93 G CA 2.474 47.554 45.100 -0.034 0.000 0.774 93 G HN -0.129 8.034 8.290 -0.091 0.072 0.562 94 D N 2.849 123.241 120.400 -0.013 0.000 2.123 94 D HA -0.216 4.456 4.640 0.054 0.000 0.196 94 D C 2.491 178.925 176.300 0.223 0.000 0.992 94 D CA 3.574 57.617 54.000 0.073 0.000 0.833 94 D CB -0.305 40.532 40.800 0.062 0.000 0.954 94 D HN 0.077 8.402 8.370 -0.075 0.000 0.455 95 Y N -1.292 118.986 120.300 -0.036 0.000 2.373 95 Y HA -0.178 4.347 4.550 -0.041 0.000 0.293 95 Y C 2.466 178.327 175.900 -0.065 0.000 1.129 95 Y CA -0.142 57.932 58.100 -0.045 0.000 1.226 95 Y CB -0.946 37.491 38.460 -0.038 0.000 1.000 95 Y HN -0.004 8.276 8.280 0.119 0.071 0.549 96 K N 1.058 121.507 120.400 0.082 0.000 2.032 96 K HA -0.227 4.203 4.320 -0.048 -0.140 0.209 96 K C 2.408 178.999 176.600 -0.015 0.000 1.048 96 K CA 2.422 58.704 56.287 -0.009 0.000 0.927 96 K CB -0.355 32.127 32.500 -0.029 0.000 0.712 96 K HN 0.097 8.313 8.250 0.081 0.083 0.441 97 R N -1.940 118.567 120.500 0.012 0.000 2.081 97 R HA -0.282 4.048 4.340 -0.016 0.000 0.235 97 R C 2.554 178.850 176.300 -0.007 0.000 1.131 97 R CA 2.710 58.811 56.100 0.001 0.000 0.960 97 R CB -0.068 30.241 30.300 0.014 0.000 0.856 97 R HN -0.254 7.957 8.270 0.033 0.079 0.436 98 Q N -1.434 118.371 119.800 0.007 0.000 2.123 98 Q HA -0.186 4.137 4.340 -0.027 0.000 0.199 98 Q C 0.620 176.584 176.000 -0.059 0.000 0.966 98 Q CA 1.950 57.736 55.803 -0.029 0.000 0.845 98 Q CB 0.761 29.467 28.738 -0.052 0.000 0.907 98 Q HN -0.101 8.097 8.270 0.052 0.104 0.439 99 N N -0.533 118.128 118.700 -0.066 0.000 2.675 99 N HA 0.425 5.109 4.740 -0.092 0.000 0.254 99 N C -1.629 173.810 175.510 -0.118 0.000 1.224 99 N CA -2.761 50.233 53.050 -0.094 0.000 0.777 99 N CB 1.943 40.366 38.487 -0.106 0.000 1.256 99 N HN -0.316 7.932 8.380 -0.042 0.107 0.531 100 P HA 0.170 4.567 4.420 -0.154 -0.070 0.224 100 P C 0.439 177.574 177.300 -0.275 0.000 1.157 100 P CA 1.421 64.423 63.100 -0.164 0.000 0.799 100 P CB 1.053 32.681 31.700 -0.121 0.000 0.809 101 T N -2.635 111.758 114.554 -0.269 0.000 2.788 101 T HA -0.283 3.808 4.350 -0.432 0.000 0.268 101 T C 0.899 175.234 174.700 -0.609 0.000 1.044 101 T CA 1.716 63.589 62.100 -0.379 0.000 1.139 101 T CB -0.298 68.441 68.868 -0.216 0.000 0.867 101 T HN -0.509 7.616 8.240 -0.192 0.000 0.454 102 M N 2.974 122.336 119.600 -0.396 0.000 2.269 102 M HA -0.259 4.044 4.480 -0.295 0.000 0.350 102 M C -0.898 175.085 176.300 -0.528 0.000 1.429 102 M CA 1.011 56.096 55.300 -0.359 0.000 1.063 102 M CB 0.350 32.850 32.600 -0.167 0.000 1.841 102 M HN -0.712 7.723 8.290 -0.267 -0.304 0.455 103 F N 1.643 121.324 119.950 -0.449 0.000 2.390 103 F HA -0.026 4.153 4.527 -0.580 0.000 0.307 103 F C 1.531 176.853 175.800 -0.797 0.000 1.227 103 F CA 0.060 57.568 58.000 -0.820 0.000 1.179 103 F CB 0.533 38.569 39.000 -1.605 0.000 1.280 103 F HN -0.069 8.093 8.300 -0.229 0.000 0.548 104 A N 1.732 124.218 122.820 -0.556 0.000 1.903 104 A HA -0.288 3.948 4.320 -0.139 0.000 0.219 104 A C 1.235 178.749 177.584 -0.117 0.000 1.191 104 A CA 3.911 55.812 52.037 -0.227 0.000 0.638 104 A CB -0.942 18.038 19.000 -0.033 0.000 0.823 104 A HN 0.550 8.349 8.150 -0.584 0.000 0.451 105 W N -7.718 113.658 121.300 0.126 0.000 2.678 105 W HA -0.202 4.498 4.660 0.067 0.000 0.256 105 W C 1.209 177.787 176.519 0.098 0.000 1.280 105 W CA 0.299 57.697 57.345 0.088 0.000 1.345 105 W CB -1.050 28.445 29.460 0.059 0.000 1.118 105 W HN -0.075 7.673 8.180 -0.721 0.000 0.629 106 E N 1.626 121.758 120.200 -0.114 0.000 2.051 106 E HA -0.190 4.262 4.350 0.170 0.000 0.189 106 E C 2.244 178.862 176.600 0.029 0.000 0.979 106 E CA 2.515 58.933 56.400 0.029 0.000 0.803 106 E CB 0.275 29.958 29.700 -0.028 0.000 0.761 106 E HN -0.661 7.208 8.360 -0.533 0.171 0.451 107 I N -1.084 119.472 120.570 -0.022 0.000 2.454 107 I HA -0.352 3.862 4.170 0.073 0.000 0.254 107 I C 1.694 177.862 176.117 0.086 0.000 1.156 107 I CA 2.241 63.568 61.300 0.045 0.000 1.433 107 I CB -1.230 36.783 38.000 0.022 0.000 1.082 107 I HN 0.256 8.397 8.210 -0.114 0.000 0.432 108 R N -0.197 120.346 120.500 0.072 0.000 2.096 108 R HA -0.482 3.896 4.340 0.064 0.000 0.240 108 R C 1.875 178.231 176.300 0.094 0.000 1.139 108 R CA 4.132 60.283 56.100 0.085 0.000 0.952 108 R CB -0.350 30.017 30.300 0.113 0.000 0.854 108 R HN -0.411 7.876 8.270 0.057 0.017 0.436 109 D N -1.660 118.802 120.400 0.103 0.000 2.224 109 D HA -0.128 4.563 4.640 0.085 0.000 0.205 109 D C 1.970 178.325 176.300 0.092 0.000 0.965 109 D CA 2.696 56.752 54.000 0.094 0.000 0.852 109 D CB -0.263 40.595 40.800 0.097 0.000 0.947 109 D HN -0.534 7.812 8.370 0.112 0.092 0.494 110 R N 0.850 121.413 120.500 0.106 0.000 2.117 110 R HA -0.318 4.052 4.340 0.051 0.000 0.243 110 R C 2.228 178.640 176.300 0.187 0.000 1.143 110 R CA 2.621 58.787 56.100 0.111 0.000 0.968 110 R CB -0.816 29.554 30.300 0.116 0.000 0.863 110 R HN -0.446 7.783 8.270 0.103 0.103 0.444 111 L N -2.646 118.716 121.223 0.231 0.000 2.027 111 L HA -0.302 4.244 4.340 0.344 0.000 0.206 111 L C 1.955 178.897 176.870 0.120 0.000 1.074 111 L CA 3.100 58.064 54.840 0.207 0.000 0.745 111 L CB -0.170 41.944 42.059 0.093 0.000 0.898 111 L HN -0.737 7.591 8.230 0.189 0.016 0.433 112 L N -1.956 119.319 121.223 0.087 0.000 2.056 112 L HA -0.289 4.083 4.340 0.054 0.000 0.207 112 L C 2.820 179.722 176.870 0.054 0.000 1.078 112 L CA 2.469 57.346 54.840 0.061 0.000 0.749 112 L CB -0.448 41.644 42.059 0.055 0.000 0.901 112 L HN -0.724 7.484 8.230 0.090 0.077 0.433 113 A N -1.722 121.131 122.820 0.055 0.000 1.883 113 A HA -0.292 4.048 4.320 0.034 0.000 0.217 113 A C 1.415 179.019 177.584 0.033 0.000 1.186 113 A CA 2.745 54.805 52.037 0.039 0.000 0.624 113 A CB -0.726 18.293 19.000 0.032 0.000 0.822 113 A HN 0.161 8.350 8.150 0.065 0.000 0.444 114 E N -1.400 118.827 120.200 0.044 0.000 2.208 114 E HA -0.139 4.223 4.350 0.020 0.000 0.193 114 E C 0.411 177.039 176.600 0.046 0.000 0.988 114 E CA -0.208 56.216 56.400 0.041 0.000 0.828 114 E CB 0.676 30.410 29.700 0.056 0.000 0.763 114 E HN -0.508 7.891 8.360 0.064 0.000 0.478 115 G N -2.024 106.809 108.800 0.054 0.000 2.414 115 G HA2 -0.307 3.750 3.960 0.040 0.000 0.256 115 G HA3 -0.307 3.673 3.960 0.034 0.000 0.256 115 G C -0.276 174.651 174.900 0.046 0.000 1.128 115 G CA 0.290 45.416 45.100 0.043 0.000 0.944 115 G HN -0.191 8.021 8.290 0.064 0.117 0.500 116 V N -0.681 119.268 119.914 0.059 0.000 2.581 116 V HA 0.001 4.150 4.120 0.048 0.000 0.240 116 V C 0.875 176.984 176.094 0.025 0.000 1.054 116 V CA 1.767 64.098 62.300 0.051 0.000 1.076 116 V CB 0.899 32.766 31.823 0.075 0.000 0.748 116 V HN 0.304 8.536 8.190 0.071 0.000 0.474 117 C N -3.680 115.634 119.300 0.023 0.000 3.108 117 C HA 0.571 5.036 4.460 0.009 0.000 0.321 117 C C -1.807 173.194 174.990 0.018 0.000 1.357 117 C CA -3.249 55.777 59.018 0.012 0.000 1.562 117 C CB 3.859 31.599 27.740 -0.000 0.000 2.003 117 C HN -0.845 7.406 8.230 0.035 0.000 0.460 118 D N -0.165 120.243 120.400 0.014 0.000 2.283 118 D HA 0.082 4.733 4.640 0.018 0.000 0.248 118 D C 0.368 176.678 176.300 0.018 0.000 1.072 118 D CA -0.966 53.043 54.000 0.015 0.000 0.929 118 D CB 3.093 43.900 40.800 0.011 0.000 1.182 118 D HN -0.168 8.207 8.370 0.009 0.000 0.433 119 N N 2.623 121.334 118.700 0.020 0.000 2.272 119 N HA -0.284 4.472 4.740 0.027 0.000 0.185 119 N C 0.064 175.586 175.510 0.020 0.000 1.014 119 N CA 2.360 55.424 53.050 0.023 0.000 0.870 119 N CB -0.172 38.328 38.487 0.022 0.000 0.975 119 N HN 0.363 8.754 8.380 0.019 0.000 0.433 120 D N -1.331 119.078 120.400 0.015 0.000 2.149 120 D HA -0.132 4.516 4.640 0.014 0.000 0.206 120 D C 0.988 177.294 176.300 0.012 0.000 0.967 120 D CA 2.134 56.141 54.000 0.013 0.000 0.848 120 D CB 0.865 41.671 40.800 0.009 0.000 0.998 120 D HN -0.467 8.090 8.370 0.014 -0.179 0.474 121 T N -3.212 111.348 114.554 0.009 0.000 2.951 121 T HA -0.215 4.138 4.350 0.004 0.000 0.268 121 T C 0.994 175.697 174.700 0.004 0.000 1.073 121 T CA 1.441 63.544 62.100 0.005 0.000 1.134 121 T CB 0.140 69.009 68.868 0.003 0.000 0.884 121 T HN -0.536 7.710 8.240 0.010 0.000 0.479 122 V N 4.987 124.906 119.914 0.009 0.000 2.584 122 V HA -0.208 3.913 4.120 0.000 0.000 0.303 122 V C -1.541 174.561 176.094 0.013 0.000 1.035 122 V CA -0.933 61.373 62.300 0.011 0.000 1.172 122 V CB 0.353 32.190 31.823 0.024 0.000 0.896 122 V HN -0.417 7.754 8.190 0.013 0.027 0.486 123 P HA 0.155 4.580 4.420 0.009 0.000 0.274 123 P C -1.037 176.278 177.300 0.026 0.000 1.237 123 P CA -0.725 62.381 63.100 0.010 0.000 0.793 123 P CB 0.875 32.574 31.700 -0.002 0.000 0.977 124 S N 1.587 117.303 115.700 0.027 0.000 2.552 124 S HA -0.132 4.364 4.470 0.043 0.000 0.289 124 S C 1.462 176.095 174.600 0.055 0.000 1.304 124 S CA -0.092 58.132 58.200 0.039 0.000 1.063 124 S CB 0.779 63.997 63.200 0.030 0.000 0.848 124 S HN 0.155 8.477 8.310 0.020 0.000 0.499 125 V N 6.964 126.927 119.914 0.081 0.000 2.392 125 V HA -0.412 3.781 4.120 0.122 0.000 0.249 125 V C 1.252 177.409 176.094 0.106 0.000 1.059 125 V CA 3.299 65.671 62.300 0.120 0.000 1.051 125 V CB -0.099 31.830 31.823 0.177 0.000 0.658 125 V HN 0.590 8.828 8.190 0.079 0.000 0.455 126 S N -2.803 112.944 115.700 0.078 0.000 2.423 126 S HA -0.158 4.357 4.470 0.075 0.000 0.231 126 S C 2.050 176.679 174.600 0.048 0.000 1.014 126 S CA 2.954 61.191 58.200 0.062 0.000 0.965 126 S CB -0.518 62.707 63.200 0.041 0.000 0.785 126 S HN 0.110 8.449 8.310 0.067 0.011 0.495 127 S N 2.815 118.539 115.700 0.040 0.000 2.348 127 S HA -0.116 4.370 4.470 0.025 0.000 0.219 127 S C 2.147 176.764 174.600 0.029 0.000 1.033 127 S CA 2.920 61.137 58.200 0.028 0.000 0.974 127 S CB 0.303 63.515 63.200 0.020 0.000 0.868 127 S HN -0.591 7.592 8.310 0.043 0.153 0.459 128 I N -0.990 119.598 120.570 0.031 0.000 2.335 128 I HA -0.516 3.660 4.170 0.010 0.000 0.251 128 I C 0.976 177.111 176.117 0.029 0.000 1.129 128 I CA 3.410 64.723 61.300 0.022 0.000 1.402 128 I CB -0.888 37.123 38.000 0.018 0.000 1.069 128 I HN -0.207 8.024 8.210 0.036 0.000 0.424 129 N N 0.667 119.397 118.700 0.050 0.000 2.091 129 N HA -0.439 4.337 4.740 0.060 0.000 0.193 129 N C 1.647 177.188 175.510 0.052 0.000 1.021 129 N CA 3.728 56.815 53.050 0.061 0.000 0.862 129 N CB 0.165 38.702 38.487 0.083 0.000 1.018 129 N HN -0.486 7.913 8.380 0.060 0.017 0.429 130 R N -1.913 118.613 120.500 0.043 0.000 2.193 130 R HA -0.223 4.148 4.340 0.053 0.000 0.229 130 R C 2.274 178.596 176.300 0.037 0.000 1.110 130 R CA 2.634 58.760 56.100 0.042 0.000 0.988 130 R CB -0.599 29.721 30.300 0.032 0.000 0.871 130 R HN -0.414 7.770 8.270 0.040 0.110 0.458 131 I N -0.290 120.295 120.570 0.025 0.000 2.277 131 I HA -0.321 3.858 4.170 0.016 0.000 0.243 131 I C 1.793 177.921 176.117 0.018 0.000 1.094 131 I CA 3.373 64.683 61.300 0.016 0.000 1.393 131 I CB 0.312 38.314 38.000 0.004 0.000 1.078 131 I HN -0.717 7.374 8.210 0.023 0.133 0.417 132 I N -0.030 120.552 120.570 0.019 0.000 2.113 132 I HA -0.648 3.523 4.170 0.002 0.000 0.242 132 I C 1.848 177.981 176.117 0.028 0.000 1.064 132 I CA 4.435 65.745 61.300 0.016 0.000 1.320 132 I CB -0.773 37.238 38.000 0.018 0.000 1.028 132 I HN -0.861 7.361 8.210 0.020 0.000 0.406 133 R N -2.183 118.348 120.500 0.052 0.000 2.117 133 R HA -0.269 4.301 4.340 0.068 -0.189 0.243 133 R C 2.007 178.333 176.300 0.042 0.000 1.143 133 R CA 2.462 58.604 56.100 0.069 0.000 0.968 133 R CB -0.606 29.768 30.300 0.124 0.000 0.863 133 R HN -0.452 7.854 8.270 0.060 0.000 0.444 134 T N -2.506 112.068 114.554 0.033 0.000 2.929 134 T HA -0.173 4.189 4.350 0.020 0.000 0.271 134 T C 1.100 175.803 174.700 0.005 0.000 1.085 134 T CA 2.213 64.325 62.100 0.019 0.000 1.125 134 T CB -0.010 68.868 68.868 0.017 0.000 0.874 134 T HN -0.321 7.925 8.240 0.036 0.016 0.494 135 K N 0.474 120.876 120.400 0.003 0.000 2.099 135 K HA 0.061 4.376 4.320 -0.008 0.000 0.203 135 K C 0.531 177.125 176.600 -0.009 0.000 1.047 135 K CA 1.347 57.631 56.287 -0.006 0.000 0.963 135 K CB 1.093 33.588 32.500 -0.009 0.000 0.759 135 K HN -0.217 7.892 8.250 0.009 0.147 0.451 136 V N -0.451 119.461 119.914 -0.004 0.000 2.443 136 V HA 0.256 4.367 4.120 -0.015 0.000 0.272 136 V C -1.751 174.347 176.094 0.006 0.000 1.002 136 V CA -1.079 61.218 62.300 -0.006 0.000 0.840 136 V CB -0.587 31.232 31.823 -0.007 0.000 1.042 136 V HN -0.277 7.916 8.190 0.005 0.000 0.446 137 Q N 6.334 126.124 119.800 -0.018 0.000 2.553 137 Q HA 0.314 4.656 4.340 0.004 0.000 0.293 137 Q C -1.440 174.483 176.000 -0.128 0.000 1.038 137 Q CA -0.725 55.054 55.803 -0.041 0.000 0.777 137 Q CB 2.220 30.950 28.738 -0.013 0.000 1.487 137 Q HN 0.007 8.256 8.270 -0.034 0.000 0.426 138 Q N -0.012 119.654 119.800 -0.224 0.000 2.342 138 Q HA 0.515 4.733 4.340 -0.204 0.000 0.267 138 Q C -2.218 173.419 176.000 -0.605 0.000 1.038 138 Q CA -2.357 53.279 55.803 -0.279 0.000 0.832 138 Q CB 0.687 29.332 28.738 -0.154 0.000 1.323 138 Q HN 0.242 8.379 8.270 -0.223 0.000 0.448 139 P HA 0.071 4.073 4.420 -0.698 0.000 0.271 139 P C -0.520 176.510 177.300 -0.451 0.000 1.216 139 P CA -0.342 62.456 63.100 -0.505 0.000 0.771 139 P CB 0.569 32.137 31.700 -0.219 0.000 0.864 140 F N 3.580 123.536 119.950 0.011 0.000 2.659 140 F HA 0.068 4.602 4.527 0.012 0.000 0.360 140 F C -1.083 174.723 175.800 0.009 0.000 1.218 140 F CA -0.388 57.618 58.000 0.011 0.000 1.317 140 F CB -1.758 37.249 39.000 0.012 0.000 1.697 140 F HN 0.191 8.200 8.300 -0.485 0.000 0.637 141 N N 0.744 119.494 118.700 0.084 0.000 2.636 141 N HA 0.043 4.828 4.740 0.076 0.000 0.261 141 N C -2.164 173.364 175.510 0.030 0.000 1.195 141 N CA -0.530 52.554 53.050 0.058 0.000 0.902 141 N CB 2.909 41.419 38.487 0.039 0.000 1.627 141 N HN 0.095 8.433 8.380 0.024 0.056 0.491 142 L N 0.980 122.222 121.223 0.031 0.000 2.440 142 L HA 0.389 4.736 4.340 0.012 0.000 0.261 142 L C -2.611 174.269 176.870 0.018 0.000 1.382 142 L CA -1.124 53.729 54.840 0.021 0.000 0.871 142 L CB 0.632 42.707 42.059 0.026 0.000 1.052 142 L HN 0.439 8.691 8.230 0.036 0.000 0.509 143 P HA 0.569 4.998 4.420 0.015 0.000 0.278 143 P C -1.733 175.573 177.300 0.010 0.000 1.238 143 P CA -0.283 62.825 63.100 0.012 0.000 0.794 143 P CB 1.408 33.114 31.700 0.010 0.000 0.955 144 M N -0.946 118.660 119.600 0.010 0.000 2.732 144 M HA 0.145 4.629 4.480 0.007 0.000 0.272 144 M C -1.929 174.375 176.300 0.008 0.000 1.203 144 M CA -0.970 54.335 55.300 0.009 0.000 0.841 144 M CB 1.942 34.548 32.600 0.009 0.000 1.685 144 M HN -0.440 7.856 8.290 0.011 0.000 0.492 145 D N 1.430 121.834 120.400 0.007 0.000 2.390 145 D HA 0.113 4.757 4.640 0.007 0.000 0.249 145 D C -1.091 175.213 176.300 0.007 0.000 1.144 145 D CA 0.950 54.954 54.000 0.007 0.000 0.880 145 D CB 0.627 41.430 40.800 0.006 0.000 1.182 145 D HN -0.008 8.366 8.370 0.007 0.000 0.451 146 S N 1.663 117.368 115.700 0.007 0.000 2.587 146 S HA 0.143 4.617 4.470 0.007 0.000 0.269 146 S C -1.035 173.570 174.600 0.007 0.000 1.154 146 S CA -0.072 58.133 58.200 0.007 0.000 0.824 146 S CB 1.049 64.254 63.200 0.008 0.000 1.118 146 S HN 0.032 8.346 8.310 0.007 0.000 0.462 147 G N 2.215 111.020 108.800 0.007 0.000 2.385 147 G HA2 -0.229 3.735 3.960 0.007 0.000 0.294 147 G HA3 -0.229 3.735 3.960 0.007 0.000 0.294 147 G C -1.680 173.223 174.900 0.007 0.000 1.070 147 G CA 0.220 45.324 45.100 0.007 0.000 1.172 147 G HN 0.363 8.657 8.290 0.007 0.000 0.516 148 A N 2.058 124.882 122.820 0.007 0.000 3.105 148 A HA 0.249 4.573 4.320 0.007 0.000 0.336 148 A C -1.985 175.603 177.584 0.007 0.000 1.042 148 A CA -1.999 50.042 52.037 0.007 0.000 0.851 148 A CB 0.041 19.045 19.000 0.006 0.000 1.068 148 A HN -0.075 8.079 8.150 0.007 0.000 0.477 149 P HA 0.260 4.685 4.420 0.008 0.000 0.277 149 P C -0.851 176.455 177.300 0.009 0.000 1.271 149 P CA -0.310 62.794 63.100 0.008 0.000 0.795 149 P CB 0.910 32.616 31.700 0.009 0.000 1.101 150 G N -2.995 105.811 108.800 0.010 0.000 2.441 150 G HA2 0.561 4.530 3.960 0.015 0.000 0.294 150 G HA3 0.561 4.528 3.960 0.011 0.000 0.294 150 G C -1.788 173.121 174.900 0.014 0.000 1.393 150 G CA -0.094 45.014 45.100 0.013 0.000 0.796 150 G HN 0.740 9.036 8.290 0.010 0.000 0.494 151 G N -1.929 106.881 108.800 0.018 0.000 2.466 151 G HA2 0.019 3.975 3.960 -0.005 0.000 0.291 151 G HA3 0.019 3.991 3.960 0.021 0.000 0.291 151 G C -1.398 173.514 174.900 0.021 0.000 1.460 151 G CA 0.756 45.864 45.100 0.012 0.000 0.791 151 G HN 0.049 8.352 8.290 0.022 0.000 0.505 152 G N -1.183 107.598 108.800 -0.031 0.000 3.100 152 G HA2 0.021 4.023 3.960 0.070 0.000 0.233 152 G HA3 0.021 3.985 3.960 0.007 0.000 0.233 152 G C -2.162 172.628 174.900 -0.183 0.000 3.794 152 G CA 0.088 45.165 45.100 -0.038 0.000 0.453 152 G HN -0.294 7.946 8.290 -0.084 0.000 0.329 153 S N 0.477 115.855 115.700 -0.536 0.000 2.385 153 S HA 0.184 4.489 4.470 -0.275 0.000 0.191 153 S C -1.844 172.246 174.600 -0.850 0.000 1.196 153 S CA -0.168 57.758 58.200 -0.458 0.000 1.178 153 S CB 0.747 63.840 63.200 -0.179 0.000 1.258 153 S HN -0.163 7.526 8.310 -1.034 0.000 0.430 154 H N 2.134 120.907 119.070 -0.496 0.000 2.759 154 H HA 0.552 4.989 4.556 -0.200 0.000 0.354 154 H C -1.013 173.853 175.328 -0.771 0.000 1.074 154 H CA -0.339 55.460 56.048 -0.414 0.000 1.226 154 H CB 1.958 31.595 29.762 -0.208 0.000 1.648 154 H HN 0.259 8.105 8.280 -0.724 0.000 0.529 155 H N 1.110 120.238 119.070 0.096 0.000 3.008 155 H HA 0.298 4.832 4.556 -0.037 0.000 0.354 155 H C -1.585 173.730 175.328 -0.022 0.000 1.252 155 H CA -0.601 55.441 56.048 -0.010 0.000 1.117 155 H CB 3.261 33.020 29.762 -0.005 0.000 1.857 155 H HN 0.614 8.941 8.280 0.077 0.000 0.547 156 H N -0.270 118.632 119.070 -0.280 0.000 3.079 156 H HA 0.358 4.836 4.556 -0.131 0.000 0.356 156 H C -1.815 173.069 175.328 -0.740 0.000 1.221 156 H CA -0.157 55.708 56.048 -0.305 0.000 1.185 156 H CB 1.805 31.499 29.762 -0.114 0.000 1.882 156 H HN 0.553 8.642 8.280 -0.319 0.000 0.543 157 H N 3.360 121.928 119.070 -0.837 0.000 2.980 157 H HA 0.457 4.512 4.556 -0.835 0.000 0.367 157 H C -1.320 173.510 175.328 -0.831 0.000 1.206 157 H CA -0.373 55.211 56.048 -0.773 0.000 1.126 157 H CB 2.788 32.315 29.762 -0.392 0.000 1.838 157 H HN 0.588 8.371 8.280 -0.828 0.000 0.552 158 H N -1.981 116.891 119.070 -0.330 0.000 2.917 158 H HA 0.222 4.577 4.556 -0.335 0.000 0.299 158 H C -1.331 173.828 175.328 -0.281 0.000 1.418 158 H CA -0.871 55.003 56.048 -0.289 0.000 1.138 158 H CB 1.690 31.371 29.762 -0.134 0.000 1.830 158 H HN 0.551 8.430 8.280 -0.668 0.000 0.514 159 H N 0.000 119.196 119.070 0.211 0.000 2.539 159 H HA 0.000 4.618 4.556 0.103 0.000 0.296 159 H CA 0.000 56.130 56.048 0.137 0.000 1.023 159 H CB 0.000 29.808 29.762 0.076 0.000 1.292 159 H HN 0.000 8.346 8.280 0.110 0.000 0.496