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 2csk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSNF LEIDIFNPQT VGVGRARFTT YEVRMRTNLP IFKLKESCVR DATA SEQUENCE RRYSDFEWLK NELERDSKIV VPPLPGKALK RQLPFRGDEG IFEESFIEER DATA SEQUENCE RQGLEQFINK IAGHPLAQNE RCLHMFLQEE AIDRNYVPGK SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.007 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 S N -0.831 114.874 115.700 0.009 0.000 3.984 2 S HA 0.237 4.713 4.470 0.010 0.000 0.221 2 S C 0.156 174.763 174.600 0.013 0.000 1.149 2 S CA 0.140 58.346 58.200 0.011 0.000 0.950 2 S CB 0.545 63.751 63.200 0.010 0.000 1.216 2 S HN 0.162 8.478 8.310 0.009 0.000 0.547 3 S N -0.764 114.944 115.700 0.013 0.000 3.795 3 S HA -0.198 4.280 4.470 0.014 0.000 0.682 3 S C -0.750 173.861 174.600 0.018 0.000 1.792 3 S CA 0.825 59.034 58.200 0.015 0.000 1.892 3 S CB 0.239 63.449 63.200 0.017 0.000 0.343 3 S HN -0.120 8.196 8.310 0.011 0.000 1.341 4 G N 0.363 109.176 108.800 0.021 0.000 1.787 4 G HA2 -0.028 3.949 3.960 0.028 0.000 0.235 4 G HA3 -0.028 3.945 3.960 0.021 0.000 0.235 4 G C -2.014 172.903 174.900 0.028 0.000 1.736 4 G CA 0.194 45.309 45.100 0.024 0.000 0.927 4 G HN 0.024 8.327 8.290 0.022 0.000 0.646 5 S N 0.915 116.638 115.700 0.038 0.000 2.540 5 S HA 0.480 4.971 4.470 0.035 0.000 0.275 5 S C -1.183 173.457 174.600 0.066 0.000 1.123 5 S CA -0.158 58.068 58.200 0.043 0.000 0.907 5 S CB 1.457 64.680 63.200 0.039 0.000 1.081 5 S HN -0.122 8.214 8.310 0.043 0.000 0.476 6 S N 0.898 116.638 115.700 0.068 0.000 2.627 6 S HA 0.173 4.731 4.470 0.147 0.000 0.268 6 S C -1.775 172.875 174.600 0.083 0.000 1.130 6 S CA 0.341 58.599 58.200 0.097 0.000 0.819 6 S CB 1.298 64.543 63.200 0.076 0.000 1.100 6 S HN 0.210 8.551 8.310 0.051 0.000 0.465 7 G N 0.347 109.213 108.800 0.110 0.000 2.026 7 G HA2 0.425 4.425 3.960 0.065 0.000 0.208 7 G HA3 0.425 4.423 3.960 0.062 0.000 0.208 7 G C -1.867 173.105 174.900 0.120 0.000 1.640 7 G CA -0.663 44.489 45.100 0.085 0.000 0.946 7 G HN 0.635 9.014 8.290 0.149 0.000 0.709 8 S N -0.549 115.210 115.700 0.099 0.000 3.215 8 S HA -0.248 4.268 4.470 0.076 0.000 0.857 8 S C -0.808 173.899 174.600 0.179 0.000 1.076 8 S CA 0.424 58.690 58.200 0.110 0.000 1.173 8 S CB 0.598 63.854 63.200 0.093 0.000 0.827 8 S HN 0.166 8.519 8.310 0.072 0.000 0.258 9 N N -0.618 118.149 118.700 0.111 0.000 2.518 9 N HA 0.057 4.937 4.740 -0.001 -0.140 0.266 9 N C -1.610 173.991 175.510 0.151 0.000 1.196 9 N CA 0.329 53.413 53.050 0.057 0.000 0.947 9 N CB 0.635 39.124 38.487 0.003 0.000 1.098 9 N HN -0.093 8.332 8.380 0.075 0.000 0.450 10 F N -3.365 116.578 119.950 -0.012 0.000 2.651 10 F HA 0.212 4.730 4.527 -0.014 0.000 0.329 10 F C -2.843 172.929 175.800 -0.047 0.000 1.186 10 F CA -0.998 56.990 58.000 -0.021 0.000 1.046 10 F CB 1.877 40.867 39.000 -0.017 0.000 1.296 10 F HN 0.036 8.326 8.300 -0.472 -0.273 0.497 11 L N 5.987 127.222 121.223 0.020 0.000 2.342 11 L HA 0.549 4.914 4.340 -0.211 -0.152 0.276 11 L C -1.556 175.334 176.870 0.033 0.000 0.997 11 L CA -0.416 54.376 54.840 -0.081 0.000 0.838 11 L CB 1.922 43.907 42.059 -0.123 0.000 1.224 11 L HN 0.113 8.392 8.230 0.082 0.000 0.416 12 E N 4.185 124.424 120.200 0.066 0.000 2.383 12 E HA 0.395 4.770 4.350 0.041 0.000 0.275 12 E C -2.236 174.392 176.600 0.046 0.000 0.918 12 E CA -2.275 54.166 56.400 0.068 0.000 0.764 12 E CB 3.138 32.898 29.700 0.101 0.000 1.252 12 E HN -0.446 7.953 8.360 0.066 0.000 0.449 13 I N 0.336 120.925 120.570 0.031 0.000 2.646 13 I HA 0.321 4.645 4.170 0.032 -0.135 0.299 13 I C -0.946 175.139 176.117 -0.054 0.000 1.036 13 I CA -1.005 60.309 61.300 0.024 0.000 1.074 13 I CB 3.561 41.612 38.000 0.084 0.000 1.258 13 I HN 0.292 8.517 8.210 0.024 0.000 0.430 14 D N 4.311 124.614 120.400 -0.162 0.000 2.252 14 D HA 0.269 4.718 4.640 -0.318 0.000 0.245 14 D C -1.330 174.538 176.300 -0.720 0.000 1.009 14 D CA -0.682 53.028 54.000 -0.484 0.000 0.870 14 D CB 3.183 43.572 40.800 -0.686 0.000 1.251 14 D HN 0.172 8.361 8.370 -0.112 0.113 0.460 15 I N 1.308 121.447 120.570 -0.719 0.000 2.493 15 I HA 0.291 4.406 4.170 -0.336 -0.147 0.279 15 I C -1.888 174.051 176.117 -0.296 0.000 1.045 15 I CA -0.993 60.046 61.300 -0.436 0.000 1.106 15 I CB -0.390 37.471 38.000 -0.231 0.000 1.216 15 I HN -0.252 7.754 8.210 -0.583 -0.146 0.459 16 F N 3.071 123.120 119.950 0.164 0.000 2.923 16 F HA 0.358 5.001 4.527 0.193 0.000 0.323 16 F C -1.993 173.936 175.800 0.214 0.000 1.189 16 F CA -3.019 55.087 58.000 0.177 0.000 0.930 16 F CB 0.738 39.801 39.000 0.105 0.000 1.414 16 F HN -0.324 8.014 8.300 0.064 0.000 0.496 17 N N -1.376 117.580 118.700 0.426 0.000 2.725 17 N HA -0.201 4.615 4.740 0.126 0.000 0.256 17 N C -2.571 173.052 175.510 0.188 0.000 1.087 17 N CA -0.063 53.119 53.050 0.220 0.000 0.690 17 N CB -1.057 37.531 38.487 0.169 0.000 0.891 17 N HN 0.407 9.001 8.380 0.357 0.000 0.553 18 P HA 0.119 4.716 4.420 -0.169 -0.279 0.274 18 P C -1.196 176.048 177.300 -0.092 0.000 1.291 18 P CA -0.438 62.654 63.100 -0.013 0.000 0.815 18 P CB 0.219 31.978 31.700 0.098 0.000 0.897 19 Q N 5.060 124.759 119.800 -0.168 0.000 2.293 19 Q HA 0.182 4.452 4.340 -0.118 0.000 0.261 19 Q C -1.206 174.628 176.000 -0.276 0.000 0.960 19 Q CA -1.571 54.133 55.803 -0.165 0.000 0.882 19 Q CB 2.988 31.653 28.738 -0.121 0.000 1.275 19 Q HN -0.173 7.969 8.270 -0.214 0.000 0.445 20 T N 6.800 121.209 114.554 -0.242 0.000 2.889 20 T HA 0.475 4.698 4.350 -0.448 -0.142 0.291 20 T C -0.695 173.788 174.700 -0.362 0.000 0.995 20 T CA 0.668 62.577 62.100 -0.320 0.000 1.092 20 T CB 0.941 69.699 68.868 -0.182 0.000 0.954 20 T HN 0.260 8.400 8.240 -0.167 0.000 0.506 21 V N 3.972 123.541 119.914 -0.575 0.000 3.113 21 V HA 0.376 4.341 4.120 -0.257 0.000 0.316 21 V C 0.027 175.990 176.094 -0.219 0.000 1.125 21 V CA -1.666 60.373 62.300 -0.436 0.000 1.026 21 V CB 1.560 33.001 31.823 -0.636 0.000 1.080 21 V HN 0.348 8.053 8.190 -0.809 0.000 0.444 22 G N 1.249 110.014 108.800 -0.058 0.000 2.914 22 G HA2 -0.214 3.759 3.960 0.021 0.000 0.254 22 G HA3 -0.214 3.784 3.960 0.064 0.000 0.254 22 G C -1.501 173.390 174.900 -0.014 0.000 1.449 22 G CA -0.283 44.823 45.100 0.010 0.000 0.925 22 G HN -0.010 8.257 8.290 -0.037 0.000 0.555 23 V N 2.112 122.029 119.914 0.006 0.000 2.932 23 V HA 0.152 4.272 4.120 0.000 0.000 0.307 23 V C -0.304 175.796 176.094 0.011 0.000 1.147 23 V CA -0.351 61.950 62.300 0.001 0.000 0.951 23 V CB 1.861 33.678 31.823 -0.010 0.000 1.031 23 V HN 0.165 8.365 8.190 0.017 0.000 0.426 24 G N 8.550 117.358 108.800 0.013 0.000 1.920 24 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.210 24 G HA3 -0.017 3.949 3.960 0.009 0.000 0.210 24 G C -1.322 173.599 174.900 0.036 0.000 1.302 24 G CA -0.289 44.818 45.100 0.012 0.000 1.333 24 G HN 0.346 8.643 8.290 0.012 0.000 0.452 25 R N 1.477 122.004 120.500 0.045 0.000 2.831 25 R HA 0.240 4.675 4.340 0.159 0.000 0.266 25 R C -0.863 175.471 176.300 0.056 0.000 1.051 25 R CA -0.565 55.584 56.100 0.081 0.000 0.943 25 R CB 2.035 32.359 30.300 0.040 0.000 1.228 25 R HN 0.159 8.444 8.270 0.025 0.000 0.467 26 A N -1.907 120.941 122.820 0.047 0.000 2.774 26 A HA -0.324 3.966 4.320 -0.051 0.000 0.290 26 A C -0.650 176.943 177.584 0.015 0.000 1.484 26 A CA 0.961 52.990 52.037 -0.012 0.000 0.863 26 A CB -0.596 18.379 19.000 -0.041 0.000 0.989 26 A HN 0.411 8.612 8.150 0.086 0.000 0.554 27 R N -2.771 117.753 120.500 0.040 0.000 2.822 27 R HA -0.124 4.295 4.340 0.133 0.000 0.277 27 R C -0.848 175.496 176.300 0.073 0.000 1.102 27 R CA 0.326 56.470 56.100 0.073 0.000 1.207 27 R CB 0.252 30.582 30.300 0.051 0.000 1.139 27 R HN -0.372 7.915 8.270 0.074 0.027 0.557 28 F N -5.534 114.361 119.950 -0.092 0.000 2.692 28 F HA 0.363 4.793 4.527 -0.162 0.000 0.320 28 F C -2.555 173.174 175.800 -0.118 0.000 1.123 28 F CA -1.596 56.336 58.000 -0.113 0.000 0.961 28 F CB 1.894 40.854 39.000 -0.067 0.000 1.383 28 F HN -0.119 8.200 8.300 0.033 0.000 0.483 29 T N -0.857 113.512 114.554 -0.308 0.000 2.865 29 T HA 0.752 4.765 4.350 -0.784 -0.134 0.294 29 T C -1.158 173.347 174.700 -0.325 0.000 1.119 29 T CA -1.118 60.674 62.100 -0.512 0.000 1.007 29 T CB 2.878 71.513 68.868 -0.388 0.000 1.225 29 T HN -0.045 8.260 8.240 0.109 0.000 0.515 30 T N -0.691 113.600 114.554 -0.438 0.000 2.807 30 T HA 0.369 4.652 4.350 -0.112 0.000 0.277 30 T C -1.718 172.642 174.700 -0.568 0.000 1.006 30 T CA -1.915 60.016 62.100 -0.282 0.000 1.006 30 T CB 2.219 71.059 68.868 -0.048 0.000 1.274 30 T HN 0.636 8.499 8.240 -0.456 0.103 0.569 31 Y N -3.954 116.434 120.300 0.148 0.000 2.513 31 Y HA 0.166 5.031 4.550 0.164 -0.217 0.340 31 Y C -1.517 174.479 175.900 0.159 0.000 1.055 31 Y CA -0.929 57.271 58.100 0.167 0.000 1.020 31 Y CB 4.164 42.746 38.460 0.204 0.000 1.301 31 Y HN 0.620 8.906 8.280 0.166 0.094 0.453 32 E N 3.143 123.580 120.200 0.395 0.000 2.003 32 E HA 0.130 4.752 4.350 0.231 -0.133 0.279 32 E C -0.434 176.332 176.600 0.276 0.000 1.132 32 E CA -0.077 56.535 56.400 0.354 0.000 0.888 32 E CB 0.323 30.306 29.700 0.472 0.000 1.056 32 E HN 1.000 9.533 8.360 0.493 0.123 0.399 33 V N 7.098 127.118 119.914 0.178 0.000 2.352 33 V HA -0.022 4.368 4.120 0.075 -0.225 0.253 33 V C -0.872 175.299 176.094 0.128 0.000 1.083 33 V CA -0.088 62.289 62.300 0.129 0.000 0.993 33 V CB -0.540 31.368 31.823 0.141 0.000 1.111 33 V HN 0.954 9.139 8.190 0.140 0.089 0.490 34 R N 9.022 129.589 120.500 0.113 0.000 2.239 34 R HA 0.596 5.234 4.340 0.164 -0.199 0.332 34 R C -1.347 175.018 176.300 0.109 0.000 0.988 34 R CA -1.609 54.596 56.100 0.175 0.000 0.859 34 R CB 2.036 32.561 30.300 0.376 0.000 1.148 34 R HN -0.037 8.211 8.270 -0.037 0.000 0.482 35 M N 6.897 126.554 119.600 0.095 0.000 2.409 35 M HA 0.469 5.115 4.480 0.050 -0.136 0.329 35 M C -1.761 174.557 176.300 0.030 0.000 1.180 35 M CA -1.144 54.186 55.300 0.050 0.000 1.053 35 M CB 3.992 36.612 32.600 0.033 0.000 1.586 35 M HN -0.097 8.255 8.290 0.103 0.000 0.461 36 R N 1.523 122.024 120.500 0.000 0.000 2.549 36 R HA 0.704 5.212 4.340 -0.023 -0.182 0.291 36 R C -1.291 174.905 176.300 -0.172 0.000 1.164 36 R CA -0.378 55.733 56.100 0.019 0.000 0.973 36 R CB 3.670 34.104 30.300 0.224 0.000 1.210 36 R HN 0.236 8.498 8.270 -0.013 0.000 0.422 37 T N 2.750 117.062 114.554 -0.404 0.000 2.804 37 T HA 0.728 4.728 4.350 -1.036 -0.272 0.290 37 T C -1.571 172.776 174.700 -0.588 0.000 1.099 37 T CA -3.228 58.458 62.100 -0.689 0.000 1.011 37 T CB 2.486 70.919 68.868 -0.724 0.000 1.291 37 T HN 0.635 8.696 8.240 -0.300 0.000 0.523 38 N N -1.002 117.371 118.700 -0.545 0.000 2.184 38 N HA 0.216 4.825 4.740 -0.217 0.000 0.234 38 N C 0.161 175.590 175.510 -0.136 0.000 1.282 38 N CA -0.626 52.246 53.050 -0.296 0.000 0.877 38 N CB 0.479 38.792 38.487 -0.291 0.000 1.184 38 N HN 0.202 8.248 8.380 -0.557 0.000 0.510 39 L N 1.073 122.240 121.223 -0.094 0.000 2.453 39 L HA 0.345 4.692 4.340 0.012 0.000 0.261 39 L C -0.773 176.159 176.870 0.102 0.000 1.179 39 L CA -1.591 53.276 54.840 0.045 0.000 0.813 39 L CB -0.669 41.477 42.059 0.145 0.000 1.110 39 L HN -0.899 7.229 8.230 -0.169 0.000 0.466 40 P HA -0.033 4.411 4.420 0.041 0.000 0.219 40 P C 0.776 178.100 177.300 0.039 0.000 1.154 40 P CA 1.578 64.706 63.100 0.046 0.000 0.826 40 P CB 0.047 31.758 31.700 0.019 0.000 0.795 41 I N -7.953 112.642 120.570 0.042 0.000 2.182 41 I HA -0.341 3.767 4.170 -0.103 0.000 0.248 41 I C -0.808 175.159 176.117 -0.250 0.000 1.073 41 I CA 2.028 63.277 61.300 -0.085 0.000 1.335 41 I CB -0.411 37.548 38.000 -0.069 0.000 1.031 41 I HN -0.482 7.773 8.210 0.075 0.000 0.420 42 F N -0.127 119.767 119.950 -0.093 0.000 2.438 42 F HA -0.001 4.306 4.527 -0.367 0.000 0.356 42 F C 0.812 176.540 175.800 -0.121 0.000 1.099 42 F CA -0.116 57.795 58.000 -0.149 0.000 1.185 42 F CB 0.429 39.420 39.000 -0.014 0.000 1.115 42 F HN -0.956 7.599 8.300 0.424 -0.001 0.526 43 K N 3.919 124.307 120.400 -0.019 0.000 2.025 43 K HA -0.206 4.104 4.320 -0.016 0.000 0.207 43 K C -0.650 175.975 176.600 0.041 0.000 1.049 43 K CA 2.123 58.405 56.287 -0.010 0.000 0.933 43 K CB 0.398 32.868 32.500 -0.049 0.000 0.714 43 K HN 0.366 8.533 8.250 -0.139 0.000 0.438 44 L N -2.339 118.930 121.223 0.077 0.000 2.357 44 L HA 0.071 4.437 4.340 0.044 0.000 0.273 44 L C 0.289 177.199 176.870 0.066 0.000 1.080 44 L CA -0.434 54.447 54.840 0.068 0.000 0.803 44 L CB 0.686 42.786 42.059 0.069 0.000 1.174 44 L HN -0.436 7.856 8.230 0.103 0.000 0.443 45 K N -1.706 118.710 120.400 0.026 0.000 2.186 45 K HA -0.092 4.199 4.320 -0.049 0.000 0.202 45 K C -0.067 176.518 176.600 -0.025 0.000 1.052 45 K CA 1.451 57.728 56.287 -0.017 0.000 0.965 45 K CB 0.905 33.400 32.500 -0.009 0.000 0.746 45 K HN 0.184 8.450 8.250 0.027 0.000 0.457 46 E N -1.384 118.827 120.200 0.018 0.000 2.343 46 E HA 0.480 5.006 4.350 0.021 -0.164 0.278 46 E C -1.808 174.825 176.600 0.054 0.000 0.910 46 E CA -1.113 55.309 56.400 0.037 0.000 0.757 46 E CB 2.963 32.697 29.700 0.056 0.000 1.218 46 E HN -0.570 7.808 8.360 0.030 0.000 0.435 47 S N 3.782 119.522 115.700 0.068 0.000 2.537 47 S HA 0.280 4.788 4.470 0.063 0.000 0.271 47 S C -2.162 172.490 174.600 0.087 0.000 1.148 47 S CA -0.556 57.688 58.200 0.073 0.000 0.868 47 S CB 3.112 66.359 63.200 0.077 0.000 1.115 47 S HN 0.179 8.532 8.310 0.072 0.000 0.461 48 C N 0.519 119.867 119.300 0.079 0.000 2.369 48 C HA 0.645 5.331 4.460 0.125 -0.151 0.322 48 C C -1.449 173.578 174.990 0.060 0.000 1.258 48 C CA -2.701 56.375 59.018 0.097 0.000 1.487 48 C CB 3.537 31.343 27.740 0.110 0.000 2.165 48 C HN 0.154 8.422 8.230 0.062 0.000 0.483 49 V N 0.506 120.452 119.914 0.052 0.000 3.159 49 V HA 0.463 4.682 4.120 -0.006 -0.103 0.308 49 V C -2.358 173.731 176.094 -0.008 0.000 1.190 49 V CA -2.311 59.985 62.300 -0.007 0.000 1.037 49 V CB 3.205 34.990 31.823 -0.064 0.000 1.060 49 V HN 0.448 8.685 8.190 0.079 0.000 0.437 50 R N 1.895 122.368 120.500 -0.046 0.000 2.346 50 R HA 0.500 5.023 4.340 0.035 -0.162 0.311 50 R C -0.870 175.360 176.300 -0.116 0.000 0.983 50 R CA -0.610 55.474 56.100 -0.027 0.000 0.880 50 R CB 1.842 32.135 30.300 -0.011 0.000 1.100 50 R HN 0.329 8.859 8.270 -0.065 -0.299 0.453 51 R N 2.890 123.350 120.500 -0.065 0.000 2.692 51 R HA 0.415 4.759 4.340 -0.190 -0.119 0.269 51 R C -1.941 174.432 176.300 0.121 0.000 1.030 51 R CA -1.402 54.602 56.100 -0.160 0.000 0.882 51 R CB 4.556 34.495 30.300 -0.600 0.000 1.250 51 R HN 0.539 8.843 8.270 0.057 0.000 0.465 52 R N -0.264 120.327 120.500 0.153 0.000 2.950 52 R HA 0.482 5.146 4.340 0.540 0.000 0.253 52 R C -0.336 176.310 176.300 0.576 0.000 1.168 52 R CA -1.497 54.842 56.100 0.398 0.000 1.014 52 R CB 1.317 31.809 30.300 0.320 0.000 1.228 52 R HN -0.221 8.243 8.270 0.011 -0.187 0.487 53 Y N 2.248 122.838 120.300 0.483 0.000 2.114 53 Y HA -0.373 4.549 4.550 0.620 0.000 0.284 53 Y C 1.011 177.096 175.900 0.309 0.000 1.143 53 Y CA 4.347 62.707 58.100 0.434 0.000 1.135 53 Y CB 0.091 38.715 38.460 0.273 0.000 0.980 53 Y HN 0.647 9.339 8.280 0.687 0.000 0.499 54 S N -1.794 114.023 115.700 0.195 0.000 2.407 54 S HA -0.463 3.958 4.470 -0.082 0.000 0.235 54 S C 0.999 175.616 174.600 0.027 0.000 1.036 54 S CA 3.107 61.319 58.200 0.021 0.000 1.013 54 S CB -0.447 62.761 63.200 0.013 0.000 0.820 54 S HN 0.412 8.934 8.310 0.354 0.000 0.476 55 D N 0.659 121.110 120.400 0.086 0.000 2.084 55 D HA -0.191 4.487 4.640 0.064 0.000 0.196 55 D C 2.626 179.090 176.300 0.274 0.000 0.985 55 D CA 3.084 57.148 54.000 0.107 0.000 0.826 55 D CB -0.156 40.634 40.800 -0.017 0.000 0.978 55 D HN -0.449 7.885 8.370 0.123 0.109 0.456 56 F N 0.059 120.165 119.950 0.260 0.000 2.184 56 F HA -0.389 4.183 4.527 0.074 0.000 0.301 56 F C 1.947 177.661 175.800 -0.144 0.000 1.076 56 F CA 3.764 61.785 58.000 0.035 0.000 1.295 56 F CB -0.256 38.641 39.000 -0.173 0.000 1.026 56 F HN -0.315 8.143 8.300 0.365 0.061 0.494 57 E N -0.989 119.204 120.200 -0.012 0.000 2.265 57 E HA -0.374 3.869 4.350 -0.178 0.000 0.196 57 E C 2.569 179.197 176.600 0.047 0.000 0.996 57 E CA 3.105 59.450 56.400 -0.092 0.000 0.832 57 E CB -0.322 29.280 29.700 -0.163 0.000 0.756 57 E HN -0.325 7.878 8.360 -0.041 0.132 0.491 58 W N 0.576 121.857 121.300 -0.033 0.000 2.494 58 W HA -0.195 4.459 4.660 -0.010 0.000 0.286 58 W C 1.342 177.869 176.519 0.014 0.000 1.218 58 W CA 3.364 60.710 57.345 0.002 0.000 1.313 58 W CB 0.733 30.209 29.460 0.027 0.000 1.105 58 W HN 0.500 8.697 8.180 0.340 0.187 0.561 59 L N 1.115 122.531 121.223 0.322 0.000 2.007 59 L HA -0.340 4.001 4.340 0.003 0.000 0.205 59 L C 1.449 178.260 176.870 -0.097 0.000 1.073 59 L CA 3.233 58.119 54.840 0.077 0.000 0.744 59 L CB -0.197 41.779 42.059 -0.137 0.000 0.898 59 L HN -0.606 7.767 8.230 0.399 0.097 0.435 60 K N -1.496 118.889 120.400 -0.026 0.000 2.052 60 K HA -0.509 3.885 4.320 0.123 0.000 0.215 60 K C 2.755 179.311 176.600 -0.072 0.000 1.053 60 K CA 3.559 59.861 56.287 0.025 0.000 0.934 60 K CB -0.468 32.036 32.500 0.007 0.000 0.717 60 K HN 0.573 8.707 8.250 -0.009 0.110 0.450 61 N N -1.481 117.142 118.700 -0.129 0.000 2.061 61 N HA -0.220 4.449 4.740 -0.117 0.000 0.193 61 N C 2.372 177.745 175.510 -0.229 0.000 1.030 61 N CA 2.799 55.748 53.050 -0.169 0.000 0.856 61 N CB -0.370 37.997 38.487 -0.200 0.000 1.023 61 N HN -0.497 7.811 8.380 -0.119 0.000 0.424 62 E N -1.034 118.952 120.200 -0.356 0.000 2.273 62 E HA -0.279 3.842 4.350 -0.382 0.000 0.198 62 E C 1.545 178.030 176.600 -0.193 0.000 1.002 62 E CA 2.161 58.339 56.400 -0.371 0.000 0.828 62 E CB -0.248 29.120 29.700 -0.553 0.000 0.747 62 E HN -0.412 7.602 8.360 -0.431 0.087 0.491 63 L N -5.022 116.112 121.223 -0.147 0.000 2.354 63 L HA 0.004 4.287 4.340 -0.094 0.000 0.212 63 L C 1.467 178.278 176.870 -0.098 0.000 1.091 63 L CA 1.294 56.070 54.840 -0.107 0.000 0.828 63 L CB 0.678 42.677 42.059 -0.100 0.000 0.973 63 L HN -0.189 7.756 8.230 -0.147 0.197 0.461 64 E N -1.689 118.452 120.200 -0.098 0.000 2.351 64 E HA -0.005 4.301 4.350 -0.074 0.000 0.236 64 E C -0.235 176.317 176.600 -0.080 0.000 1.341 64 E CA 0.376 56.728 56.400 -0.080 0.000 1.579 64 E CB -1.487 28.173 29.700 -0.067 0.000 1.393 64 E HN -0.278 7.877 8.360 -0.110 0.139 0.438 65 R N -0.868 119.582 120.500 -0.083 0.000 2.039 65 R HA -0.041 4.251 4.340 -0.081 0.000 0.218 65 R C 0.011 176.279 176.300 -0.054 0.000 1.220 65 R CA 1.714 57.768 56.100 -0.076 0.000 0.993 65 R CB 1.124 31.374 30.300 -0.084 0.000 0.881 65 R HN -0.637 7.481 8.270 -0.085 0.101 0.450 66 D N -2.509 117.864 120.400 -0.045 0.000 2.198 66 D HA 0.019 4.641 4.640 -0.030 0.000 0.147 66 D C -1.941 174.346 176.300 -0.021 0.000 1.149 66 D CA 0.890 54.871 54.000 -0.031 0.000 1.107 66 D CB 0.125 40.908 40.800 -0.028 0.000 2.198 66 D HN -0.040 8.301 8.370 -0.047 0.000 0.584 67 S N 3.670 119.362 115.700 -0.014 0.000 2.814 67 S HA -0.061 4.410 4.470 0.000 0.000 0.193 67 S C -1.191 173.419 174.600 0.016 0.000 0.786 67 S CA 0.785 58.986 58.200 0.000 0.000 0.913 67 S CB 0.645 63.846 63.200 0.003 0.000 1.543 67 S HN -0.158 8.143 8.310 -0.016 0.000 0.552 68 K N -1.195 119.211 120.400 0.009 0.000 2.914 68 K HA -0.390 3.936 4.320 0.010 0.000 0.253 68 K C -1.415 175.216 176.600 0.052 0.000 0.986 68 K CA 1.058 57.358 56.287 0.022 0.000 0.730 68 K CB -1.256 31.258 32.500 0.023 0.000 1.228 68 K HN -0.110 8.140 8.250 -0.001 0.000 0.483 69 I N -2.615 117.969 120.570 0.023 0.000 2.441 69 I HA -0.108 4.176 4.170 0.190 0.000 0.287 69 I C -0.183 175.852 176.117 -0.136 0.000 1.049 69 I CA -0.184 61.111 61.300 -0.008 0.000 1.381 69 I CB 0.830 38.792 38.000 -0.064 0.000 1.409 69 I HN -0.291 7.884 8.210 -0.004 0.032 0.523 70 V N 9.010 128.750 119.914 -0.290 0.000 2.304 70 V HA 0.033 4.077 4.120 -0.126 0.000 0.269 70 V C -0.942 174.913 176.094 -0.399 0.000 1.036 70 V CA -0.484 61.680 62.300 -0.226 0.000 0.840 70 V CB 0.056 31.873 31.823 -0.010 0.000 1.036 70 V HN -0.476 7.428 8.190 -0.477 0.000 0.466 71 V N 7.795 127.564 119.914 -0.242 0.000 2.481 71 V HA 0.212 4.136 4.120 -0.326 0.000 0.286 71 V C -1.635 174.412 176.094 -0.077 0.000 1.042 71 V CA -2.976 59.207 62.300 -0.196 0.000 0.928 71 V CB 0.267 32.033 31.823 -0.095 0.000 0.986 71 V HN -0.041 8.053 8.190 -0.159 0.000 0.462 72 P HA 0.215 4.643 4.420 0.012 0.000 0.276 72 P C -2.692 174.753 177.300 0.241 0.000 1.252 72 P CA -1.812 61.311 63.100 0.037 0.000 0.802 72 P CB -0.462 31.198 31.700 -0.065 0.000 1.035 73 P HA 0.091 4.567 4.420 0.093 0.000 0.277 73 P C -0.980 176.390 177.300 0.117 0.000 1.240 73 P CA -0.641 62.528 63.100 0.115 0.000 0.798 73 P CB 0.893 32.630 31.700 0.061 0.000 0.979 74 L N 0.080 121.307 121.223 0.006 0.000 2.350 74 L HA 0.317 4.535 4.340 -0.204 0.000 0.275 74 L C -0.956 175.965 176.870 0.084 0.000 1.099 74 L CA -2.941 51.861 54.840 -0.065 0.000 0.808 74 L CB 0.832 42.785 42.059 -0.177 0.000 1.149 74 L HN -0.099 8.134 8.230 0.004 0.000 0.442 75 P HA 0.105 4.524 4.420 -0.002 0.000 0.274 75 P C -1.486 175.781 177.300 -0.055 0.000 1.291 75 P CA -0.473 62.633 63.100 0.010 0.000 0.815 75 P CB -0.450 31.221 31.700 -0.049 0.000 0.897 76 G N 1.511 110.293 108.800 -0.030 0.000 2.339 76 G HA2 -0.110 3.764 3.960 -0.143 0.000 0.302 76 G HA3 -0.110 3.773 3.960 -0.128 0.000 0.302 76 G C -2.321 172.595 174.900 0.026 0.000 1.425 76 G CA -0.069 44.990 45.100 -0.068 0.000 0.899 76 G HN -0.590 7.698 8.290 -0.003 0.000 0.619 77 K N -0.374 120.039 120.400 0.022 0.000 2.570 77 K HA 0.180 4.536 4.320 0.060 0.000 0.256 77 K C -1.932 174.698 176.600 0.049 0.000 0.939 77 K CA -0.334 55.976 56.287 0.038 0.000 0.833 77 K CB 1.723 34.228 32.500 0.009 0.000 1.318 77 K HN 0.240 8.492 8.250 0.003 0.000 0.433 78 A N 4.389 127.244 122.820 0.059 0.000 2.540 78 A HA 0.352 4.701 4.320 0.049 0.000 0.315 78 A C -1.961 175.657 177.584 0.055 0.000 1.037 78 A CA 0.067 52.140 52.037 0.060 0.000 0.940 78 A CB 1.282 20.327 19.000 0.076 0.000 1.262 78 A HN 0.140 8.326 8.150 0.060 0.000 0.377 79 L N 2.763 124.013 121.223 0.045 0.000 2.722 79 L HA 0.146 4.512 4.340 0.043 0.000 0.244 79 L C -1.912 174.979 176.870 0.036 0.000 1.023 79 L CA 0.861 55.724 54.840 0.040 0.000 0.988 79 L CB 0.935 43.014 42.059 0.034 0.000 1.245 79 L HN 0.026 8.281 8.230 0.042 0.000 0.508 80 K N 3.527 123.951 120.400 0.039 0.000 3.062 80 K HA 0.168 4.507 4.320 0.033 0.000 0.214 80 K C -1.304 175.323 176.600 0.045 0.000 1.349 80 K CA 0.079 56.389 56.287 0.038 0.000 0.805 80 K CB 0.639 33.160 32.500 0.035 0.000 1.242 80 K HN -0.140 8.137 8.250 0.044 0.000 0.527 81 R N 0.611 121.138 120.500 0.045 0.000 2.515 81 R HA 0.189 4.564 4.340 0.058 0.000 0.278 81 R C -0.295 176.033 176.300 0.047 0.000 1.107 81 R CA -0.345 55.788 56.100 0.055 0.000 0.945 81 R CB 2.425 32.764 30.300 0.066 0.000 1.219 81 R HN -0.085 8.209 8.270 0.040 0.000 0.434 82 Q N 2.271 122.097 119.800 0.044 0.000 2.008 82 Q HA 0.053 4.410 4.340 0.028 0.000 0.196 82 Q C -0.523 175.499 176.000 0.038 0.000 0.973 82 Q CA 1.576 57.399 55.803 0.033 0.000 0.826 82 Q CB 0.410 29.160 28.738 0.021 0.000 0.894 82 Q HN 0.231 8.529 8.270 0.047 0.000 0.439 83 L N -0.143 121.110 121.223 0.051 0.000 2.333 83 L HA 0.433 4.804 4.340 0.051 0.000 0.269 83 L C -2.247 174.688 176.870 0.109 0.000 1.010 83 L CA -2.815 52.063 54.840 0.063 0.000 0.818 83 L CB 1.731 43.814 42.059 0.041 0.000 1.306 83 L HN -0.450 7.814 8.230 0.056 0.000 0.430 84 P HA 0.144 4.623 4.420 0.098 0.000 0.260 84 P C -1.741 175.667 177.300 0.181 0.000 1.651 84 P CA 0.160 63.326 63.100 0.109 0.000 1.139 84 P CB -0.971 30.770 31.700 0.069 0.000 1.756 85 F N 4.262 124.221 119.950 0.016 0.000 2.455 85 F HA 0.134 4.670 4.527 0.015 0.000 0.278 85 F C -0.376 175.436 175.800 0.020 0.000 0.887 85 F CA 0.263 58.273 58.000 0.017 0.000 1.104 85 F CB 2.077 41.086 39.000 0.016 0.000 0.949 85 F HN -0.314 8.129 8.300 0.238 0.000 0.750 86 R N 1.301 121.841 120.500 0.067 0.000 2.607 86 R HA 0.155 4.362 4.340 -0.221 0.000 0.261 86 R C -0.173 176.114 176.300 -0.021 0.000 1.051 86 R CA -0.324 55.755 56.100 -0.035 0.000 1.110 86 R CB 1.718 32.078 30.300 0.099 0.000 1.158 86 R HN -0.023 8.387 8.270 0.234 0.000 0.543 87 G N 0.011 108.793 108.800 -0.030 0.000 3.226 87 G HA2 0.051 4.014 3.960 0.005 0.000 0.175 87 G HA3 0.051 3.992 3.960 -0.032 0.000 0.175 87 G C -1.559 173.337 174.900 -0.008 0.000 1.509 87 G CA 0.084 45.175 45.100 -0.015 0.000 1.046 87 G HN -0.080 8.187 8.290 -0.039 0.000 0.768 88 D N 2.533 122.911 120.400 -0.036 0.000 2.264 88 D HA 0.145 4.772 4.640 -0.022 0.000 0.250 88 D C 0.050 176.338 176.300 -0.021 0.000 1.113 88 D CA -0.051 53.917 54.000 -0.054 0.000 0.871 88 D CB 0.864 41.563 40.800 -0.168 0.000 1.167 88 D HN 0.006 8.345 8.370 -0.052 0.000 0.447 89 E N 3.847 124.055 120.200 0.014 0.000 2.110 89 E HA -0.024 4.353 4.350 0.044 0.000 0.300 89 E C -0.234 176.407 176.600 0.069 0.000 1.278 89 E CA -0.708 55.719 56.400 0.045 0.000 1.365 89 E CB -1.347 28.387 29.700 0.057 0.000 1.283 89 E HN 0.366 8.741 8.360 0.026 0.000 0.490 90 G N 1.876 110.730 108.800 0.091 0.000 2.349 90 G HA2 -0.314 3.916 3.960 0.451 0.000 0.223 90 G HA3 -0.314 3.783 3.960 0.228 0.000 0.223 90 G C -1.521 173.471 174.900 0.153 0.000 0.736 90 G CA 0.572 45.809 45.100 0.229 0.000 1.073 90 G HN -0.296 7.989 8.290 0.072 0.048 0.308 91 I N -0.926 119.559 120.570 -0.142 0.000 2.531 91 I HA 0.319 4.533 4.170 0.074 0.000 0.283 91 I C -2.460 173.245 176.117 -0.686 0.000 1.083 91 I CA -1.358 59.796 61.300 -0.244 0.000 1.071 91 I CB 1.227 39.038 38.000 -0.314 0.000 1.210 91 I HN -0.652 7.228 8.210 -0.550 0.000 0.450 92 F N 6.799 126.724 119.950 -0.042 0.000 2.949 92 F HA 0.380 4.851 4.527 -0.093 0.000 0.376 92 F C -1.159 174.657 175.800 0.026 0.000 1.205 92 F CA 0.050 58.025 58.000 -0.041 0.000 1.155 92 F CB 1.140 40.117 39.000 -0.038 0.000 1.495 92 F HN 0.069 8.546 8.300 0.294 0.000 0.551 93 E N 3.363 123.663 120.200 0.165 0.000 2.354 93 E HA 0.130 4.568 4.350 0.147 0.000 0.283 93 E C -0.377 176.318 176.600 0.159 0.000 0.938 93 E CA -0.543 55.956 56.400 0.166 0.000 0.777 93 E CB 3.799 33.604 29.700 0.174 0.000 1.222 93 E HN -0.424 7.993 8.360 0.094 0.000 0.423 94 E N 4.540 124.813 120.200 0.123 0.000 2.086 94 E HA -0.417 4.005 4.350 0.120 0.000 0.200 94 E C 1.632 178.308 176.600 0.125 0.000 1.012 94 E CA 2.879 59.347 56.400 0.114 0.000 0.812 94 E CB -0.032 29.719 29.700 0.086 0.000 0.743 94 E HN 0.541 8.965 8.360 0.106 0.000 0.453 95 S N 0.367 116.131 115.700 0.107 0.000 2.380 95 S HA -0.318 4.183 4.470 0.050 0.000 0.229 95 S C 1.888 176.547 174.600 0.099 0.000 1.050 95 S CA 3.829 62.073 58.200 0.074 0.000 1.100 95 S CB -0.578 62.647 63.200 0.042 0.000 0.984 95 S HN 0.139 8.512 8.310 0.098 -0.004 0.434 96 F N 1.916 121.866 119.950 -0.000 0.000 2.027 96 F HA -0.385 4.121 4.527 -0.035 0.000 0.297 96 F C 2.041 177.842 175.800 0.002 0.000 1.129 96 F CA 3.294 61.282 58.000 -0.019 0.000 1.195 96 F CB -0.215 38.764 39.000 -0.035 0.000 0.960 96 F HN -0.909 7.558 8.300 0.277 0.000 0.485 97 I N -0.618 120.160 120.570 0.346 0.000 2.145 97 I HA -0.656 3.731 4.170 0.361 0.000 0.244 97 I C 2.316 178.561 176.117 0.212 0.000 1.075 97 I CA 4.445 65.923 61.300 0.297 0.000 1.332 97 I CB -0.034 38.110 38.000 0.239 0.000 1.033 97 I HN -0.575 7.816 8.210 0.301 0.000 0.410 98 E N 0.053 120.335 120.200 0.138 0.000 2.038 98 E HA -0.584 3.797 4.350 0.052 0.000 0.195 98 E C 2.063 178.660 176.600 -0.004 0.000 1.000 98 E CA 3.760 60.194 56.400 0.056 0.000 0.803 98 E CB -0.200 29.528 29.700 0.047 0.000 0.750 98 E HN 0.570 8.841 8.360 0.146 0.177 0.448 99 E N -0.819 119.376 120.200 -0.008 0.000 2.055 99 E HA -0.434 3.873 4.350 -0.072 0.000 0.209 99 E C 2.363 178.913 176.600 -0.084 0.000 1.036 99 E CA 3.591 59.949 56.400 -0.069 0.000 0.849 99 E CB -0.118 29.496 29.700 -0.143 0.000 0.767 99 E HN 0.383 8.575 8.360 0.017 0.178 0.461 100 R N -1.436 119.034 120.500 -0.051 0.000 2.070 100 R HA -0.358 3.904 4.340 -0.131 0.000 0.232 100 R C 2.397 178.562 176.300 -0.225 0.000 1.138 100 R CA 3.502 59.546 56.100 -0.093 0.000 0.936 100 R CB -0.067 30.250 30.300 0.028 0.000 0.839 100 R HN -0.261 8.031 8.270 0.037 0.000 0.429 101 R N -1.220 119.064 120.500 -0.360 0.000 2.134 101 R HA -0.464 3.055 4.340 -1.369 0.000 0.248 101 R C 2.597 178.687 176.300 -0.349 0.000 1.143 101 R CA 3.446 59.134 56.100 -0.688 0.000 0.957 101 R CB -0.337 29.707 30.300 -0.427 0.000 0.867 101 R HN 0.386 8.447 8.270 -0.163 0.112 0.441 102 Q N -2.348 117.338 119.800 -0.190 0.000 2.020 102 Q HA -0.254 4.012 4.340 -0.124 0.000 0.198 102 Q C 2.381 178.312 176.000 -0.116 0.000 0.974 102 Q CA 2.881 58.610 55.803 -0.124 0.000 0.829 102 Q CB 0.014 28.708 28.738 -0.073 0.000 0.894 102 Q HN 0.661 8.727 8.270 -0.146 0.116 0.433 103 G N 0.048 108.782 108.800 -0.111 0.000 2.672 103 G HA2 -0.425 3.502 3.960 -0.054 0.000 0.218 103 G HA3 -0.425 3.505 3.960 -0.089 -0.024 0.218 103 G C 1.171 176.015 174.900 -0.093 0.000 1.238 103 G CA 2.353 47.402 45.100 -0.085 0.000 0.791 103 G HN 0.603 8.699 8.290 -0.113 0.127 0.606 104 L N 1.046 122.156 121.223 -0.189 0.000 1.976 104 L HA -0.615 3.474 4.340 -0.418 0.000 0.223 104 L C 2.084 178.854 176.870 -0.167 0.000 1.081 104 L CA 3.267 57.894 54.840 -0.354 0.000 0.784 104 L CB -0.616 41.080 42.059 -0.605 0.000 0.896 104 L HN 0.062 8.176 8.230 -0.194 0.000 0.438 105 E N -1.721 118.391 120.200 -0.147 0.000 2.136 105 E HA -0.569 3.762 4.350 -0.032 0.000 0.208 105 E C 2.580 179.164 176.600 -0.026 0.000 1.035 105 E CA 3.509 59.865 56.400 -0.073 0.000 0.838 105 E CB -0.429 29.205 29.700 -0.110 0.000 0.748 105 E HN -0.690 7.551 8.360 -0.198 0.000 0.459 106 Q N -1.421 118.363 119.800 -0.026 0.000 2.020 106 Q HA -0.325 4.003 4.340 -0.020 0.000 0.202 106 Q C 2.273 178.280 176.000 0.012 0.000 0.982 106 Q CA 3.457 59.255 55.803 -0.008 0.000 0.838 106 Q CB 0.134 28.866 28.738 -0.009 0.000 0.899 106 Q HN 0.192 8.353 8.270 -0.048 0.080 0.423 107 F N 1.726 121.601 119.950 -0.125 0.000 2.065 107 F HA -0.427 4.045 4.527 -0.092 0.000 0.298 107 F C 1.844 177.582 175.800 -0.104 0.000 1.112 107 F CA 3.681 61.606 58.000 -0.126 0.000 1.212 107 F CB -0.124 38.761 39.000 -0.193 0.000 0.975 107 F HN 0.390 8.606 8.300 0.143 0.169 0.476 108 I N -0.575 120.011 120.570 0.026 0.000 2.252 108 I HA -0.605 3.371 4.170 -0.323 0.000 0.245 108 I C 1.292 177.355 176.117 -0.091 0.000 1.102 108 I CA 3.227 64.496 61.300 -0.052 0.000 1.385 108 I CB -0.062 38.091 38.000 0.254 0.000 1.064 108 I HN 0.653 8.917 8.210 0.270 0.108 0.414 109 N N -0.600 118.076 118.700 -0.039 0.000 2.132 109 N HA -0.418 4.319 4.740 -0.004 0.000 0.191 109 N C 2.428 177.903 175.510 -0.059 0.000 1.015 109 N CA 3.905 56.938 53.050 -0.030 0.000 0.864 109 N CB -0.201 38.274 38.487 -0.021 0.000 1.006 109 N HN 0.370 8.560 8.380 -0.010 0.183 0.430 110 K N -1.024 119.305 120.400 -0.118 0.000 2.128 110 K HA -0.146 4.135 4.320 -0.064 0.000 0.202 110 K C 1.617 178.120 176.600 -0.162 0.000 1.050 110 K CA 2.372 58.586 56.287 -0.121 0.000 0.966 110 K CB 0.332 32.758 32.500 -0.123 0.000 0.759 110 K HN -0.237 7.807 8.250 -0.153 0.114 0.454 111 I N 1.052 121.418 120.570 -0.341 0.000 2.151 111 I HA -0.458 3.508 4.170 -0.340 0.000 0.243 111 I C 2.486 178.527 176.117 -0.126 0.000 1.080 111 I CA 3.666 64.743 61.300 -0.371 0.000 1.339 111 I CB -0.271 37.282 38.000 -0.744 0.000 1.039 111 I HN 0.504 8.238 8.210 -0.481 0.187 0.409 112 A N -0.273 122.501 122.820 -0.076 0.000 1.908 112 A HA -0.271 4.085 4.320 0.059 0.000 0.218 112 A C 0.908 178.525 177.584 0.055 0.000 1.181 112 A CA 2.821 54.876 52.037 0.030 0.000 0.627 112 A CB -0.573 18.455 19.000 0.046 0.000 0.818 112 A HN 0.729 8.683 8.150 -0.107 0.132 0.445 113 G N -3.944 104.870 108.800 0.022 0.000 2.440 113 G HA2 -0.266 3.713 3.960 0.032 0.000 0.218 113 G HA3 -0.266 3.724 3.960 0.012 -0.023 0.218 113 G C -0.003 174.920 174.900 0.038 0.000 1.154 113 G CA 0.313 45.429 45.100 0.028 0.000 0.767 113 G HN -0.669 7.515 8.290 -0.012 0.099 0.552 114 H N 2.807 121.845 119.070 -0.054 0.000 3.140 114 H HA -0.038 4.490 4.556 -0.046 0.000 0.316 114 H C -0.161 175.151 175.328 -0.028 0.000 0.986 114 H CA -0.613 55.403 56.048 -0.053 0.000 1.397 114 H CB 1.092 30.803 29.762 -0.085 0.000 1.377 114 H HN -0.602 7.645 8.280 0.118 0.103 0.585 115 P HA -0.052 4.342 4.420 -0.043 0.000 0.217 115 P C 0.917 178.194 177.300 -0.040 0.000 1.154 115 P CA 2.260 65.289 63.100 -0.118 0.000 0.841 115 P CB 0.614 32.219 31.700 -0.159 0.000 0.790 116 L N -3.972 117.235 121.223 -0.028 0.000 2.187 116 L HA -0.309 4.054 4.340 0.039 0.000 0.213 116 L C 2.170 179.118 176.870 0.130 0.000 1.100 116 L CA 2.536 57.443 54.840 0.111 0.000 0.765 116 L CB -1.324 40.865 42.059 0.217 0.000 0.904 116 L HN -0.669 7.389 8.230 -0.287 0.000 0.437 117 A N -2.095 120.837 122.820 0.187 0.000 1.903 117 A HA -0.236 4.088 4.320 0.006 0.000 0.213 117 A C 0.965 178.526 177.584 -0.039 0.000 1.185 117 A CA 1.752 53.816 52.037 0.046 0.000 0.628 117 A CB -0.346 18.670 19.000 0.027 0.000 0.830 117 A HN -0.517 7.689 8.150 0.315 0.133 0.446 118 Q N -2.785 117.017 119.800 0.003 0.000 2.308 118 Q HA -0.314 3.992 4.340 -0.056 0.000 0.209 118 Q C 1.207 177.175 176.000 -0.052 0.000 0.985 118 Q CA 2.524 58.315 55.803 -0.021 0.000 0.881 118 Q CB 0.065 28.847 28.738 0.073 0.000 0.917 118 Q HN -0.295 7.822 8.270 0.049 0.182 0.443 119 N N -4.280 114.410 118.700 -0.015 0.000 2.387 119 N HA 0.060 4.812 4.740 0.019 0.000 0.176 119 N C 0.201 175.726 175.510 0.025 0.000 1.022 119 N CA 0.651 53.708 53.050 0.012 0.000 0.883 119 N CB 1.256 39.748 38.487 0.010 0.000 1.019 119 N HN -0.778 7.458 8.380 -0.003 0.143 0.435 120 E N 0.177 120.368 120.200 -0.014 0.000 2.534 120 E HA -0.265 4.103 4.350 0.031 0.000 0.264 120 E C 0.927 177.532 176.600 0.009 0.000 0.981 120 E CA 1.187 57.583 56.400 -0.007 0.000 0.948 120 E CB 0.006 29.686 29.700 -0.034 0.000 0.934 120 E HN -0.796 7.445 8.360 -0.023 0.105 0.459 121 R N 2.398 122.942 120.500 0.072 0.000 2.090 121 R HA 0.029 4.519 4.340 0.251 0.000 0.219 121 R C 1.791 178.086 176.300 -0.008 0.000 1.100 121 R CA 2.014 58.162 56.100 0.081 0.000 0.991 121 R CB 0.341 30.654 30.300 0.022 0.000 0.893 121 R HN 0.656 8.982 8.270 0.093 0.000 0.443 122 C N -0.431 118.877 119.300 0.014 0.000 2.391 122 C HA -0.388 4.080 4.460 0.014 0.000 0.276 122 C C 1.626 176.692 174.990 0.127 0.000 1.217 122 C CA 3.127 62.202 59.018 0.095 0.000 1.766 122 C CB -1.793 26.060 27.740 0.188 0.000 2.046 122 C HN 0.012 8.299 8.230 0.096 0.000 0.475 123 L N -0.040 121.190 121.223 0.013 0.000 1.956 123 L HA -0.472 3.892 4.340 0.040 0.000 0.216 123 L C 1.327 178.231 176.870 0.056 0.000 1.073 123 L CA 4.012 58.834 54.840 -0.030 0.000 0.762 123 L CB -0.392 41.542 42.059 -0.208 0.000 0.889 123 L HN 0.251 8.463 8.230 -0.036 -0.003 0.433 124 H N -2.999 116.124 119.070 0.088 0.000 2.289 124 H HA -0.362 4.321 4.556 0.211 0.000 0.296 124 H C 2.280 177.668 175.328 0.100 0.000 1.091 124 H CA 3.151 59.256 56.048 0.094 0.000 1.274 124 H CB -0.404 29.329 29.762 -0.048 0.000 1.364 124 H HN -0.467 7.612 8.280 -0.336 0.000 0.490 125 M N -0.124 119.564 119.600 0.147 0.000 2.195 125 M HA -0.437 4.058 4.480 0.025 0.000 0.260 125 M C 1.080 177.444 176.300 0.106 0.000 1.066 125 M CA 3.706 59.039 55.300 0.057 0.000 1.089 125 M CB -0.294 32.266 32.600 -0.068 0.000 1.377 125 M HN 0.437 8.680 8.290 0.100 0.107 0.411 126 F N -2.385 117.590 119.950 0.042 0.000 2.661 126 F HA -0.158 4.348 4.527 -0.035 0.000 0.298 126 F C 0.422 176.231 175.800 0.015 0.000 1.137 126 F CA 1.835 59.845 58.000 0.017 0.000 1.454 126 F CB 0.165 39.207 39.000 0.069 0.000 1.103 126 F HN 0.111 8.399 8.300 0.351 0.223 0.577 127 L N -0.853 120.506 121.223 0.227 0.000 3.058 127 L HA -0.083 4.333 4.340 0.127 0.000 0.179 127 L C 1.096 178.028 176.870 0.104 0.000 1.400 127 L CA 0.963 55.917 54.840 0.191 0.000 1.241 127 L CB 0.040 42.289 42.059 0.316 0.000 1.515 127 L HN 0.081 8.243 8.230 0.259 0.223 0.724 128 Q N -3.030 116.868 119.800 0.164 0.000 2.028 128 Q HA -0.397 4.007 4.340 0.106 0.000 0.213 128 Q C 0.597 176.623 176.000 0.044 0.000 1.017 128 Q CA 2.238 58.108 55.803 0.112 0.000 0.875 128 Q CB 0.168 28.985 28.738 0.132 0.000 0.962 128 Q HN -0.425 7.998 8.270 0.254 0.000 0.413 129 E N -2.487 117.729 120.200 0.027 0.000 2.452 129 E HA -0.127 4.215 4.350 -0.014 0.000 0.261 129 E C 0.253 176.814 176.600 -0.065 0.000 0.987 129 E CA 0.388 56.776 56.400 -0.020 0.000 0.926 129 E CB 0.861 30.541 29.700 -0.032 0.000 0.934 129 E HN -0.528 7.865 8.360 0.054 0.000 0.452 130 E N 4.536 124.695 120.200 -0.067 0.000 2.102 130 E HA -0.163 4.120 4.350 -0.111 0.000 0.190 130 E C -0.534 175.986 176.600 -0.132 0.000 0.971 130 E CA 2.125 58.469 56.400 -0.093 0.000 0.821 130 E CB 0.586 30.252 29.700 -0.058 0.000 0.777 130 E HN 0.376 8.707 8.360 -0.049 0.000 0.460 131 A N -1.718 121.035 122.820 -0.111 0.000 2.303 131 A HA 0.229 4.451 4.320 -0.163 0.000 0.320 131 A C -0.720 176.779 177.584 -0.142 0.000 1.192 131 A CA -1.464 50.495 52.037 -0.130 0.000 0.821 131 A CB 1.355 20.299 19.000 -0.092 0.000 1.188 131 A HN -0.531 7.569 8.150 -0.083 0.000 0.492 132 I N 2.433 122.874 120.570 -0.215 0.000 2.638 132 I HA -0.134 3.941 4.170 -0.159 0.000 0.286 132 I C -0.189 175.826 176.117 -0.170 0.000 1.088 132 I CA 0.241 61.397 61.300 -0.240 0.000 1.397 132 I CB 1.158 38.865 38.000 -0.487 0.000 1.414 132 I HN 0.201 8.253 8.210 -0.263 0.000 0.566 133 D N 7.157 127.525 120.400 -0.053 0.000 2.460 133 D HA 0.148 4.773 4.640 -0.025 0.000 0.268 133 D C -1.508 174.875 176.300 0.138 0.000 1.153 133 D CA -0.731 53.287 54.000 0.030 0.000 0.929 133 D CB 0.726 41.574 40.800 0.081 0.000 1.015 133 D HN -0.042 8.328 8.370 -0.001 0.000 0.502 134 R N 2.341 122.879 120.500 0.063 0.000 2.474 134 R HA -0.287 4.292 4.340 0.399 0.000 0.290 134 R C 0.167 176.580 176.300 0.188 0.000 0.918 134 R CA 1.399 57.620 56.100 0.202 0.000 1.130 134 R CB -0.142 30.236 30.300 0.130 0.000 0.881 134 R HN 0.088 8.322 8.270 -0.061 0.000 0.416 135 N N 0.900 119.717 118.700 0.196 0.000 2.746 135 N HA -0.348 4.328 4.740 -0.107 0.000 0.250 135 N C -1.735 173.769 175.510 -0.010 0.000 1.055 135 N CA 0.553 53.606 53.050 0.005 0.000 0.699 135 N CB -0.504 37.993 38.487 0.018 0.000 0.919 135 N HN 0.520 9.088 8.380 0.314 0.000 0.548 136 Y N -3.562 116.803 120.300 0.108 0.000 2.220 136 Y HA 0.008 4.593 4.550 0.058 0.000 0.347 136 Y C -1.194 174.742 175.900 0.059 0.000 1.311 136 Y CA -1.244 56.902 58.100 0.077 0.000 1.593 136 Y CB 0.518 39.036 38.460 0.096 0.000 1.419 136 Y HN -0.517 7.805 8.280 0.070 0.000 0.614 137 V N 2.022 122.127 119.914 0.318 0.000 2.370 137 V HA 0.250 4.407 4.120 0.062 0.000 0.283 137 V C -1.849 174.434 176.094 0.315 0.000 1.023 137 V CA -2.293 60.120 62.300 0.189 0.000 0.857 137 V CB 0.773 32.663 31.823 0.112 0.000 0.985 137 V HN 0.250 8.656 8.190 0.359 0.000 0.443 138 P HA 0.132 4.762 4.420 0.349 0.000 0.276 138 P C -1.482 175.895 177.300 0.129 0.000 1.230 138 P CA -0.295 62.953 63.100 0.247 0.000 0.776 138 P CB 0.462 32.271 31.700 0.181 0.000 0.888 139 G N 0.858 109.719 108.800 0.102 0.000 2.768 139 G HA2 -0.097 3.891 3.960 0.047 0.000 0.297 139 G HA3 -0.097 3.892 3.960 0.049 0.000 0.297 139 G C -1.060 173.857 174.900 0.028 0.000 1.430 139 G CA 0.250 45.382 45.100 0.054 0.000 1.030 139 G HN -0.531 7.825 8.290 0.110 0.000 0.553 140 K N 1.609 122.017 120.400 0.015 0.000 9.188 140 K HA -0.458 3.860 4.320 -0.003 0.000 0.503 140 K C -0.787 175.809 176.600 -0.007 0.000 0.367 140 K CA 1.868 58.153 56.287 -0.003 0.000 1.958 140 K CB -0.502 31.987 32.500 -0.018 0.000 0.698 140 K HN 0.463 8.723 8.250 0.018 0.000 1.029 141 S N 0.959 116.656 115.700 -0.006 0.000 3.267 141 S HA -0.401 4.062 4.470 -0.011 0.000 0.389 141 S C -0.299 174.285 174.600 -0.027 0.000 0.863 141 S CA 0.296 58.494 58.200 -0.003 0.000 1.354 141 S CB -0.291 62.929 63.200 0.034 0.000 1.008 141 S HN 0.313 8.555 8.310 -0.004 0.064 0.602 142 G N 2.436 111.191 108.800 -0.074 0.000 2.546 142 G HA2 -0.326 3.565 3.960 -0.115 0.000 0.346 142 G HA3 -0.326 3.588 3.960 -0.077 0.000 0.346 142 G C -2.702 172.173 174.900 -0.043 0.000 1.334 142 G CA -0.382 44.669 45.100 -0.081 0.000 0.925 142 G HN 0.196 8.416 8.290 -0.116 0.000 0.537 143 P HA 0.097 4.505 4.420 -0.019 0.000 0.268 143 P C -1.265 176.028 177.300 -0.012 0.000 1.485 143 P CA -0.480 62.608 63.100 -0.020 0.000 1.102 143 P CB -0.770 30.920 31.700 -0.016 0.000 1.501 144 S N 5.736 121.430 115.700 -0.009 0.000 2.596 144 S HA -0.169 4.300 4.470 -0.001 0.000 0.260 144 S C 0.409 175.007 174.600 -0.003 0.000 1.336 144 S CA 0.573 58.771 58.200 -0.003 0.000 0.993 144 S CB 0.943 64.144 63.200 0.001 0.000 0.923 144 S HN -0.289 8.014 8.310 -0.011 0.000 0.567 145 S N -0.258 115.442 115.700 -0.001 0.000 3.305 145 S HA -0.224 4.246 4.470 -0.001 0.000 0.392 145 S C -0.635 173.963 174.600 -0.003 0.000 0.833 145 S CA 0.121 58.320 58.200 -0.001 0.000 1.355 145 S CB -0.045 63.154 63.200 -0.001 0.000 1.105 145 S HN 0.148 8.459 8.310 0.001 0.000 0.614 146 G N 0.000 108.798 108.800 -0.003 0.000 5.446 146 G HA2 0.000 nan 3.960 nan 0.000 0.244 146 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 146 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 146 G HN 0.000 8.289 8.290 -0.002 0.000 0.925