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 2i38_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK DATA SEQUENCE TFTVTEGSHH HHHHMHRDSC PLDCKVYVGN LGNNGNKTEL ERAFGYYGPL DATA SEQUENCE RSVWVARNPP GFAFVEFEDP RDAADAVRDL DGRTLCGCRV RVELSNGEKR 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 4.476 4.480 -0.006 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 Q N 2.752 122.584 119.800 0.054 0.000 2.102 2 Q HA 0.214 4.631 4.340 0.128 0.000 0.157 2 Q C -1.103 175.115 176.000 0.364 0.000 0.620 2 Q CA -0.030 55.863 55.803 0.150 0.000 0.880 2 Q CB 1.145 29.949 28.738 0.109 0.000 1.113 2 Q HN 0.598 8.898 8.270 0.051 0.000 0.320 3 Y N 3.036 123.487 120.300 0.250 0.000 2.616 3 Y HA 0.131 5.255 4.550 0.546 -0.246 0.350 3 Y C -1.060 175.057 175.900 0.363 0.000 1.119 3 Y CA -2.992 55.395 58.100 0.478 0.000 1.467 3 Y CB -2.181 36.618 38.460 0.565 0.000 1.287 3 Y HN -0.374 8.035 8.280 0.216 0.000 0.504 4 K N 4.303 124.906 120.400 0.338 0.000 2.621 4 K HA 0.293 4.579 4.320 -0.057 0.000 0.233 4 K C -2.557 173.967 176.600 -0.128 0.000 0.972 4 K CA -1.623 54.681 56.287 0.028 0.000 0.988 4 K CB 2.424 34.964 32.500 0.067 0.000 1.187 4 K HN -0.053 8.493 8.250 0.493 0.000 0.471 5 L N 8.105 129.015 121.223 -0.522 0.000 2.375 5 L HA 0.207 4.396 4.340 -0.251 0.000 0.276 5 L C -1.512 175.195 176.870 -0.271 0.000 1.162 5 L CA -0.876 53.656 54.840 -0.513 0.000 0.991 5 L CB -0.067 41.372 42.059 -1.034 0.000 1.315 5 L HN 0.667 8.481 8.230 -0.693 0.000 0.431 6 I N 7.766 128.249 120.570 -0.144 0.000 2.818 6 I HA -0.354 3.760 4.170 -0.093 0.000 0.285 6 I C -1.263 174.774 176.117 -0.133 0.000 1.160 6 I CA 0.823 62.059 61.300 -0.106 0.000 1.370 6 I CB -1.245 36.714 38.000 -0.068 0.000 1.440 6 I HN -0.198 7.959 8.210 -0.088 0.000 0.555 7 L N 8.684 129.845 121.223 -0.104 0.000 2.380 7 L HA -0.085 4.166 4.340 -0.148 0.000 0.273 7 L C -0.966 175.863 176.870 -0.068 0.000 1.138 7 L CA 1.080 55.868 54.840 -0.086 0.000 0.832 7 L CB 0.737 42.797 42.059 0.001 0.000 1.124 7 L HN 0.216 8.505 8.230 -0.080 -0.107 0.454 8 N N 4.192 122.844 118.700 -0.080 0.000 2.636 8 N HA 0.280 4.998 4.740 -0.036 0.000 0.287 8 N C -1.529 173.955 175.510 -0.042 0.000 1.817 8 N CA -0.318 52.700 53.050 -0.053 0.000 0.842 8 N CB 1.534 39.988 38.487 -0.056 0.000 1.353 8 N HN 0.129 8.439 8.380 -0.117 0.000 0.500 9 G N -0.940 107.840 108.800 -0.032 0.000 2.705 9 G HA2 0.523 4.478 3.960 -0.008 0.000 0.299 9 G HA3 0.523 4.469 3.960 -0.024 0.000 0.299 9 G C -0.746 174.159 174.900 0.008 0.000 1.315 9 G CA -1.740 43.351 45.100 -0.015 0.000 1.045 9 G HN 0.232 8.504 8.290 -0.029 0.000 0.517 10 K N -0.693 119.720 120.400 0.021 0.000 2.044 10 K HA -0.386 3.959 4.320 0.041 0.000 0.210 10 K C 2.595 179.200 176.600 0.010 0.000 1.049 10 K CA 4.028 60.329 56.287 0.023 0.000 0.927 10 K CB 0.106 32.614 32.500 0.013 0.000 0.713 10 K HN 0.107 8.680 8.250 0.020 -0.310 0.443 11 T N -1.459 113.096 114.554 0.002 0.000 2.668 11 T HA -0.190 4.158 4.350 -0.004 0.000 0.258 11 T C -0.617 174.082 174.700 -0.001 0.000 1.051 11 T CA 3.567 65.664 62.100 -0.004 0.000 1.155 11 T CB 0.355 69.216 68.868 -0.012 0.000 0.864 11 T HN 0.150 8.391 8.240 0.002 0.000 0.413 12 L N 0.136 121.359 121.223 0.002 0.000 2.422 12 L HA 0.324 4.670 4.340 0.009 0.000 0.264 12 L C -2.562 174.312 176.870 0.006 0.000 0.984 12 L CA -0.016 54.831 54.840 0.011 0.000 0.819 12 L CB 2.684 44.759 42.059 0.026 0.000 1.330 12 L HN -0.293 7.937 8.230 -0.001 0.000 0.410 13 K N 4.661 125.064 120.400 0.004 0.000 2.664 13 K HA 0.397 4.816 4.320 -0.016 -0.108 0.234 13 K C -0.777 175.821 176.600 -0.004 0.000 0.980 13 K CA -0.315 55.968 56.287 -0.007 0.000 0.996 13 K CB 0.632 33.126 32.500 -0.010 0.000 1.190 13 K HN 0.408 8.663 8.250 0.009 0.000 0.479 14 G N 3.809 112.605 108.800 -0.007 0.000 4.553 14 G HA2 -0.013 3.940 3.960 -0.011 0.000 0.222 14 G HA3 -0.013 3.951 3.960 0.007 0.000 0.222 14 G C -1.484 173.408 174.900 -0.012 0.000 0.795 14 G CA 0.432 45.529 45.100 -0.004 0.000 1.181 14 G HN 0.418 8.700 8.290 -0.015 0.000 0.766 15 E N -2.852 117.328 120.200 -0.033 0.000 8.642 15 E HA -0.499 4.005 4.350 -0.102 -0.215 0.164 15 E C -1.050 175.498 176.600 -0.087 0.000 1.456 15 E CA 0.674 57.030 56.400 -0.073 0.000 2.535 15 E CB -1.038 28.617 29.700 -0.075 0.000 1.326 15 E HN -0.660 7.728 8.360 -0.037 -0.050 0.431 16 T N -1.465 112.979 114.554 -0.182 0.000 3.265 16 T HA 0.055 4.343 4.350 -0.102 0.000 0.263 16 T C -1.094 173.509 174.700 -0.162 0.000 0.862 16 T CA -0.209 61.764 62.100 -0.212 0.000 0.900 16 T CB 0.774 69.333 68.868 -0.515 0.000 1.260 16 T HN 0.204 8.320 8.240 -0.206 0.000 0.547 17 T N -0.232 114.217 114.554 -0.175 0.000 0.541 17 T HA -0.424 4.106 4.350 -0.029 -0.198 0.774 17 T C -1.215 173.591 174.700 0.177 0.000 0.992 17 T CA 1.344 63.437 62.100 -0.011 0.000 4.077 17 T CB -0.076 68.809 68.868 0.028 0.000 2.303 17 T HN -0.545 7.517 8.240 -0.296 0.000 0.398 18 T N 0.090 114.859 114.554 0.358 0.000 2.647 18 T HA 0.220 4.637 4.350 0.110 0.000 0.302 18 T C -2.679 172.101 174.700 0.135 0.000 1.389 18 T CA -0.680 61.550 62.100 0.217 0.000 1.037 18 T CB 1.153 70.119 68.868 0.163 0.000 1.755 18 T HN 0.440 8.930 8.240 0.416 0.000 0.467 19 E N -1.948 118.255 120.200 0.006 0.000 2.390 19 E HA 0.338 4.448 4.350 -0.399 0.000 0.277 19 E C -1.928 174.649 176.600 -0.037 0.000 0.939 19 E CA -1.466 54.819 56.400 -0.192 0.000 0.769 19 E CB 2.968 32.474 29.700 -0.323 0.000 1.251 19 E HN -0.043 8.325 8.360 0.013 0.000 0.450 20 A N 0.077 122.943 122.820 0.078 0.000 2.529 20 A HA 0.353 4.715 4.320 0.071 0.000 0.296 20 A C -1.091 176.638 177.584 0.240 0.000 1.205 20 A CA -0.374 51.776 52.037 0.188 0.000 0.671 20 A CB 1.769 20.890 19.000 0.202 0.000 1.301 20 A HN 0.026 8.129 8.150 -0.078 0.000 0.450 21 V N -4.553 115.449 119.914 0.147 0.000 3.235 21 V HA -0.070 4.108 4.120 0.097 0.000 0.259 21 V C -1.286 174.878 176.094 0.118 0.000 1.133 21 V CA 2.415 64.778 62.300 0.104 0.000 1.128 21 V CB 0.288 32.138 31.823 0.046 0.000 0.757 21 V HN 0.209 8.456 8.190 0.095 0.000 0.469 22 D N -3.733 116.741 120.400 0.122 0.000 2.430 22 D HA -0.003 4.676 4.640 0.063 0.000 0.289 22 D C -0.616 175.653 176.300 -0.051 0.000 1.215 22 D CA -0.648 53.379 54.000 0.045 0.000 0.838 22 D CB 0.519 41.318 40.800 -0.002 0.000 1.290 22 D HN -0.543 7.899 8.370 0.120 0.000 0.521 23 A N -1.778 120.947 122.820 -0.159 0.000 2.847 23 A HA -0.282 3.647 4.320 -0.652 0.000 0.263 23 A C -1.258 176.230 177.584 -0.159 0.000 1.391 23 A CA 1.379 53.140 52.037 -0.460 0.000 0.866 23 A CB -1.258 17.307 19.000 -0.724 0.000 1.057 23 A HN -0.023 8.154 8.150 0.045 0.000 0.673 24 A N -5.416 117.327 122.820 -0.129 0.000 1.937 24 A HA 0.324 4.571 4.320 -0.121 0.000 0.198 24 A C 1.104 178.601 177.584 -0.145 0.000 1.635 24 A CA 1.002 52.962 52.037 -0.128 0.000 1.111 24 A CB 1.234 20.162 19.000 -0.121 0.000 1.165 24 A HN 0.189 8.649 8.150 -0.107 -0.374 0.460 25 T N 3.641 118.121 114.554 -0.123 0.000 2.897 25 T HA -0.344 3.923 4.350 -0.138 0.000 0.271 25 T C 1.184 175.744 174.700 -0.232 0.000 1.084 25 T CA 4.425 66.442 62.100 -0.138 0.000 1.123 25 T CB -0.409 68.411 68.868 -0.080 0.000 0.865 25 T HN 0.116 8.902 8.240 -0.091 -0.601 0.496 26 A N 0.859 123.508 122.820 -0.285 0.000 1.874 26 A HA -0.321 3.536 4.320 -0.772 0.000 0.214 26 A C 0.779 177.820 177.584 -0.905 0.000 1.189 26 A CA 3.283 54.927 52.037 -0.654 0.000 0.615 26 A CB -0.648 18.110 19.000 -0.403 0.000 0.830 26 A HN -0.137 7.960 8.150 -0.193 -0.063 0.443 27 E N -0.580 119.351 120.200 -0.448 0.000 2.058 27 E HA -0.364 3.632 4.350 -0.589 0.000 0.194 27 E C 1.848 178.230 176.600 -0.363 0.000 0.997 27 E CA 3.186 59.349 56.400 -0.395 0.000 0.801 27 E CB -0.230 29.387 29.700 -0.137 0.000 0.746 27 E HN -0.062 8.079 8.360 -0.229 0.081 0.450 28 K N -3.777 116.451 120.400 -0.288 0.000 2.515 28 K HA -0.141 4.033 4.320 -0.244 0.000 0.196 28 K C 1.372 177.866 176.600 -0.177 0.000 1.038 28 K CA 2.569 58.723 56.287 -0.221 0.000 0.967 28 K CB -0.258 32.141 32.500 -0.168 0.000 0.780 28 K HN 0.248 8.229 8.250 -0.258 0.114 0.483 29 V N -2.047 117.737 119.914 -0.216 0.000 3.151 29 V HA 0.027 4.115 4.120 -0.052 0.000 0.241 29 V C 1.436 177.540 176.094 0.017 0.000 1.173 29 V CA 1.691 63.914 62.300 -0.128 0.000 1.154 29 V CB 1.518 33.226 31.823 -0.192 0.000 0.898 29 V HN -0.662 7.103 8.190 -0.334 0.224 0.473 30 F N 1.730 121.637 119.950 -0.071 0.000 2.120 30 F HA -0.455 4.132 4.527 0.099 0.000 0.300 30 F C 2.048 178.007 175.800 0.264 0.000 1.095 30 F CA 2.787 60.810 58.000 0.038 0.000 1.249 30 F CB -1.636 37.248 39.000 -0.193 0.000 0.995 30 F HN 0.588 8.502 8.300 -0.463 0.108 0.480 31 K N -2.487 117.988 120.400 0.125 0.000 2.032 31 K HA -0.500 3.840 4.320 0.034 0.000 0.218 31 K C 2.388 179.117 176.600 0.216 0.000 1.054 31 K CA 4.187 60.473 56.287 -0.002 0.000 0.941 31 K CB -0.651 31.669 32.500 -0.301 0.000 0.720 31 K HN 0.438 8.509 8.250 -0.110 0.112 0.449 32 Q N -2.020 117.864 119.800 0.140 0.000 2.172 32 Q HA -0.206 4.197 4.340 0.104 0.000 0.200 32 Q C 2.546 178.656 176.000 0.182 0.000 0.964 32 Q CA 2.560 58.440 55.803 0.128 0.000 0.855 32 Q CB -0.409 28.369 28.738 0.065 0.000 0.918 32 Q HN -0.312 7.929 8.270 0.076 0.075 0.444 33 Y N 2.010 122.397 120.300 0.145 0.000 2.165 33 Y HA -0.513 4.099 4.550 0.104 0.000 0.286 33 Y C 1.315 177.299 175.900 0.140 0.000 1.155 33 Y CA 3.831 62.018 58.100 0.145 0.000 1.164 33 Y CB -0.069 38.510 38.460 0.198 0.000 0.978 33 Y HN 0.348 8.756 8.280 0.391 0.106 0.513 34 A N -2.818 120.245 122.820 0.405 0.000 1.970 34 A HA -0.348 4.081 4.320 0.181 0.000 0.216 34 A C 1.432 179.119 177.584 0.171 0.000 1.170 34 A CA 2.986 55.184 52.037 0.268 0.000 0.645 34 A CB -0.410 18.769 19.000 0.299 0.000 0.816 34 A HN 0.378 8.844 8.150 0.527 0.000 0.447 35 N N -1.407 117.414 118.700 0.202 0.000 2.331 35 N HA -0.268 4.551 4.740 0.131 0.000 0.180 35 N C 1.686 177.225 175.510 0.048 0.000 1.019 35 N CA 3.452 56.578 53.050 0.127 0.000 0.881 35 N CB 0.289 38.854 38.487 0.130 0.000 0.972 35 N HN 0.035 8.400 8.380 0.267 0.175 0.435 36 D N 0.657 121.061 120.400 0.007 0.000 2.117 36 D HA -0.163 4.459 4.640 -0.030 0.000 0.198 36 D C 1.265 177.517 176.300 -0.080 0.000 0.982 36 D CA 2.527 56.496 54.000 -0.052 0.000 0.828 36 D CB 0.383 41.120 40.800 -0.104 0.000 0.967 36 D HN 0.041 8.325 8.370 0.026 0.103 0.464 37 N N -2.160 116.476 118.700 -0.107 0.000 2.120 37 N HA -0.145 4.533 4.740 -0.102 0.000 0.188 37 N C 0.686 176.179 175.510 -0.029 0.000 1.024 37 N CA 2.092 55.090 53.050 -0.086 0.000 0.852 37 N CB 1.618 40.053 38.487 -0.085 0.000 1.003 37 N HN -0.594 7.641 8.380 -0.116 0.076 0.424 38 G N -4.047 104.754 108.800 0.002 0.000 2.157 38 G HA2 -0.268 3.709 3.960 0.028 0.000 0.114 38 G HA3 -0.268 3.698 3.960 0.011 0.000 0.114 38 G C -2.538 172.384 174.900 0.036 0.000 1.041 38 G CA -0.253 44.859 45.100 0.020 0.000 0.714 38 G HN 0.342 8.530 8.290 0.016 0.111 0.492 39 V N -2.686 117.256 119.914 0.047 0.000 2.604 39 V HA 0.403 4.732 4.120 0.019 -0.198 0.305 39 V C -1.862 174.286 176.094 0.090 0.000 1.043 39 V CA -2.583 59.730 62.300 0.023 0.000 0.888 39 V CB 1.471 33.259 31.823 -0.059 0.000 0.995 39 V HN -0.218 7.897 8.190 0.060 0.111 0.429 40 D N 2.741 123.183 120.400 0.070 0.000 2.539 40 D HA 0.168 4.996 4.640 0.314 0.000 0.232 40 D C 0.413 176.692 176.300 -0.036 0.000 1.256 40 D CA -1.214 52.892 54.000 0.176 0.000 0.810 40 D CB 2.279 43.257 40.800 0.298 0.000 1.090 40 D HN 0.042 8.578 8.370 0.037 -0.144 0.519 41 G N 0.256 108.978 108.800 -0.129 0.000 2.652 41 G HA2 -0.413 3.586 3.960 -0.088 0.000 0.318 41 G HA3 -0.413 3.353 3.960 -0.323 0.000 0.318 41 G C 0.564 175.427 174.900 -0.062 0.000 1.295 41 G CA 1.592 46.596 45.100 -0.161 0.000 0.999 41 G HN -0.125 8.111 8.290 -0.089 0.000 0.548 42 E N 2.175 122.328 120.200 -0.078 0.000 2.447 42 E HA -0.044 4.297 4.350 -0.016 0.000 0.195 42 E C 0.443 177.117 176.600 0.123 0.000 1.028 42 E CA 0.200 56.597 56.400 -0.005 0.000 0.876 42 E CB 0.536 30.225 29.700 -0.018 0.000 0.885 42 E HN 0.256 8.517 8.360 -0.164 0.000 0.500 43 W N 0.171 121.499 121.300 0.045 0.000 6.478 43 W HA -0.351 4.512 4.660 0.118 -0.132 0.424 43 W C 0.674 177.256 176.519 0.105 0.000 1.617 43 W CA 0.685 58.086 57.345 0.094 0.000 1.020 43 W CB -1.723 27.797 29.460 0.098 0.000 2.841 43 W HN -0.615 7.456 8.180 -0.045 0.082 1.298 44 T N 2.523 117.245 114.554 0.279 0.000 2.882 44 T HA 0.007 4.472 4.350 0.191 0.000 0.287 44 T C -1.562 173.331 174.700 0.323 0.000 1.014 44 T CA 0.790 63.020 62.100 0.216 0.000 1.049 44 T CB 1.425 70.342 68.868 0.083 0.000 1.001 44 T HN 0.322 8.658 8.240 0.161 0.000 0.525 45 Y N 2.993 123.295 120.300 0.002 0.000 2.571 45 Y HA 0.260 4.728 4.550 -0.329 -0.115 0.341 45 Y C -2.569 173.203 175.900 -0.213 0.000 1.076 45 Y CA -1.418 56.538 58.100 -0.240 0.000 1.029 45 Y CB 4.277 42.502 38.460 -0.391 0.000 1.308 45 Y HN 0.092 8.454 8.280 0.137 0.000 0.461 46 D N 2.864 122.562 120.400 -1.171 0.000 2.481 46 D HA 0.237 4.523 4.640 -0.590 0.000 0.244 46 D C -1.898 173.575 176.300 -1.378 0.000 1.057 46 D CA -1.410 52.039 54.000 -0.918 0.000 0.848 46 D CB 3.727 44.241 40.800 -0.478 0.000 1.388 46 D HN 0.599 7.942 8.370 -1.559 0.091 0.475 47 D N 3.566 123.540 120.400 -0.709 0.000 2.454 47 D HA 0.188 4.576 4.640 -0.420 0.000 0.214 47 D C 0.337 176.542 176.300 -0.158 0.000 1.088 47 D CA 1.082 54.860 54.000 -0.370 0.000 0.855 47 D CB 0.890 41.646 40.800 -0.074 0.000 1.025 47 D HN 0.359 8.460 8.370 -0.449 0.000 0.502 48 A N -0.775 121.950 122.820 -0.157 0.000 2.016 48 A HA -0.024 4.269 4.320 -0.045 0.000 0.217 48 A C 1.195 178.749 177.584 -0.050 0.000 1.162 48 A CA 2.740 54.730 52.037 -0.078 0.000 0.662 48 A CB -0.201 18.751 19.000 -0.080 0.000 0.812 48 A HN -0.525 7.755 8.150 -0.222 -0.263 0.450 49 T N -8.096 106.411 114.554 -0.077 0.000 3.004 49 T HA 0.102 4.469 4.350 0.029 0.000 0.266 49 T C -0.212 174.517 174.700 0.047 0.000 0.986 49 T CA -1.114 60.981 62.100 -0.010 0.000 0.902 49 T CB 1.347 70.204 68.868 -0.018 0.000 1.118 49 T HN -0.300 8.207 8.240 -0.152 -0.358 0.522 50 K N -4.948 115.404 120.400 -0.080 0.000 3.407 50 K HA -0.477 3.809 4.320 -0.353 -0.177 0.312 50 K C -0.349 176.271 176.600 0.033 0.000 1.302 50 K CA 1.793 58.048 56.287 -0.053 0.000 0.931 50 K CB -2.688 29.898 32.500 0.142 0.000 1.257 50 K HN 0.022 8.108 8.250 -0.216 0.034 0.454 51 T N 1.352 115.867 114.554 -0.064 0.000 2.908 51 T HA -0.238 4.430 4.350 0.225 -0.183 0.325 51 T C -0.611 174.021 174.700 -0.115 0.000 1.092 51 T CA 3.221 65.331 62.100 0.017 0.000 1.125 51 T CB 0.705 69.544 68.868 -0.049 0.000 1.016 51 T HN -0.853 7.224 8.240 -0.111 0.097 0.550 52 F N 1.584 121.566 119.950 0.053 0.000 2.631 52 F HA 0.322 5.099 4.527 0.252 -0.098 0.328 52 F C -0.579 175.221 175.800 -0.001 0.000 1.067 52 F CA -1.176 56.909 58.000 0.142 0.000 0.969 52 F CB 4.690 43.832 39.000 0.236 0.000 1.332 52 F HN 0.626 9.015 8.300 0.361 0.128 0.490 53 T N 0.927 115.608 114.554 0.212 0.000 3.041 53 T HA 0.411 4.892 4.350 -0.062 -0.168 0.321 53 T C -1.679 172.925 174.700 -0.160 0.000 1.184 53 T CA 0.242 62.337 62.100 -0.008 0.000 1.050 53 T CB 3.159 72.015 68.868 -0.021 0.000 1.159 53 T HN 0.702 9.062 8.240 0.364 0.098 0.469 54 V N 0.758 120.469 119.914 -0.338 0.000 2.276 54 V HA 0.556 4.396 4.120 -0.466 0.000 0.268 54 V C -1.859 174.082 176.094 -0.255 0.000 1.032 54 V CA -2.066 59.941 62.300 -0.487 0.000 0.810 54 V CB -0.104 31.166 31.823 -0.922 0.000 1.060 54 V HN 1.048 9.076 8.190 -0.270 0.000 0.446 55 T N 8.262 122.723 114.554 -0.155 0.000 3.477 55 T HA 0.306 4.771 4.350 -0.075 -0.160 0.347 55 T C -0.080 174.603 174.700 -0.028 0.000 1.567 55 T CA -0.412 61.643 62.100 -0.075 0.000 1.169 55 T CB -1.185 67.655 68.868 -0.047 0.000 1.196 55 T HN 0.431 8.883 8.240 -0.146 -0.299 0.768 56 E N 7.324 127.511 120.200 -0.021 0.000 2.338 56 E HA -0.280 4.111 4.350 0.069 0.000 0.197 56 E C 1.560 178.229 176.600 0.116 0.000 1.007 56 E CA 2.504 58.935 56.400 0.053 0.000 0.849 56 E CB -0.671 29.053 29.700 0.039 0.000 0.774 56 E HN 0.030 8.358 8.360 -0.054 0.000 0.506 57 G N -0.642 108.201 108.800 0.073 0.000 2.517 57 G HA2 -0.370 3.631 3.960 0.068 0.000 0.222 57 G HA3 -0.370 3.607 3.960 0.028 0.000 0.222 57 G C 0.957 175.925 174.900 0.113 0.000 1.109 57 G CA 2.192 47.334 45.100 0.070 0.000 0.746 57 G HN -0.414 7.866 8.290 0.032 0.029 0.576 58 S N -0.085 115.689 115.700 0.124 0.000 2.595 58 S HA -0.248 4.240 4.470 0.156 0.076 0.235 58 S C -0.930 173.826 174.600 0.261 0.000 0.974 58 S CA 2.317 60.618 58.200 0.167 0.000 0.942 58 S CB -0.015 63.271 63.200 0.143 0.000 0.766 58 S HN -0.372 7.847 8.310 0.091 0.146 0.536 59 H N -1.598 117.554 119.070 0.137 0.000 2.767 59 H HA 0.237 4.894 4.556 0.167 0.000 0.260 59 H C -1.847 173.592 175.328 0.186 0.000 1.172 59 H CA -0.517 55.622 56.048 0.152 0.000 1.048 59 H CB 1.137 30.972 29.762 0.121 0.000 1.697 59 H HN -0.162 8.090 8.280 0.275 0.193 0.606 60 H N -0.004 119.070 119.070 0.006 0.000 1.874 60 H HA 0.328 4.822 4.556 -0.102 0.000 0.163 60 H C -0.841 174.564 175.328 0.129 0.000 0.956 60 H CA 1.293 57.310 56.048 -0.051 0.000 0.967 60 H CB 2.091 31.769 29.762 -0.139 0.000 0.950 60 H HN -0.362 8.044 8.280 0.211 0.000 0.345 61 H N -3.220 115.825 119.070 -0.041 0.000 3.680 61 H HA 0.345 4.854 4.556 -0.079 0.000 0.260 61 H C -0.816 174.407 175.328 -0.175 0.000 1.183 61 H CA 0.322 56.290 56.048 -0.133 0.000 1.159 61 H CB 3.063 32.683 29.762 -0.236 0.000 1.567 61 H HN 0.015 8.371 8.280 0.126 0.000 0.648 62 H N -1.513 117.439 119.070 -0.197 0.000 2.995 62 H HA 0.237 3.978 4.556 -1.359 0.000 0.305 62 H C -2.302 172.718 175.328 -0.513 0.000 1.510 62 H CA -0.397 55.257 56.048 -0.656 0.000 1.376 62 H CB 3.968 33.527 29.762 -0.338 0.000 1.918 62 H HN -0.155 8.152 8.280 0.045 0.000 0.709 63 H N -4.567 114.649 119.070 0.243 0.000 2.980 63 H HA 0.436 5.185 4.556 0.206 -0.070 0.367 63 H C -1.746 173.733 175.328 0.252 0.000 1.206 63 H CA -1.281 54.877 56.048 0.183 0.000 1.126 63 H CB 2.892 32.682 29.762 0.046 0.000 1.838 63 H HN -0.237 7.894 8.280 -0.248 0.000 0.552 64 H N -1.238 117.984 119.070 0.254 0.000 2.967 64 H HA 0.207 4.862 4.556 0.166 0.000 0.318 64 H C -2.132 173.257 175.328 0.102 0.000 1.375 64 H CA -0.288 55.863 56.048 0.170 0.000 1.132 64 H CB 3.198 33.051 29.762 0.150 0.000 1.848 64 H HN 0.135 8.635 8.280 0.368 0.000 0.524 65 M N -0.392 119.295 119.600 0.145 0.000 2.924 65 M HA 0.323 4.723 4.480 -0.133 0.000 0.271 65 M C -2.069 174.295 176.300 0.107 0.000 1.280 65 M CA -1.166 54.127 55.300 -0.012 0.000 0.813 65 M CB 3.627 36.167 32.600 -0.100 0.000 1.658 65 M HN 0.390 8.721 8.290 0.067 0.000 0.467 66 H N -2.181 116.978 119.070 0.149 0.000 2.386 66 H HA 0.419 5.061 4.556 0.143 0.000 0.232 66 H C -1.278 174.098 175.328 0.080 0.000 1.416 66 H CA -0.393 55.726 56.048 0.119 0.000 1.285 66 H CB -0.596 29.222 29.762 0.093 0.000 1.625 66 H HN 0.198 8.067 8.280 -0.685 0.000 0.521 67 R N 1.749 122.310 120.500 0.103 0.000 3.062 67 R HA 0.055 4.446 4.340 0.084 0.000 0.161 67 R C -1.245 175.087 176.300 0.053 0.000 0.778 67 R CA 0.331 56.469 56.100 0.064 0.000 1.168 67 R CB 1.265 31.574 30.300 0.015 0.000 1.618 67 R HN -0.110 8.216 8.270 0.094 0.000 0.566 68 D N -1.838 118.586 120.400 0.041 0.000 3.208 68 D HA 0.111 4.781 4.640 0.049 0.000 0.193 68 D C -0.118 176.213 176.300 0.052 0.000 1.283 68 D CA -0.042 53.980 54.000 0.038 0.000 1.473 68 D CB 0.723 41.531 40.800 0.013 0.000 1.040 68 D HN 0.003 8.390 8.370 0.028 0.000 0.173 69 S N -3.055 112.646 115.700 0.002 0.000 2.648 69 S HA 0.274 4.745 4.470 0.002 0.000 0.270 69 S C -0.703 173.746 174.600 -0.251 0.000 1.034 69 S CA -0.111 58.054 58.200 -0.058 0.000 1.376 69 S CB 1.181 64.399 63.200 0.030 0.000 1.227 69 S HN -0.160 8.139 8.310 -0.019 0.000 0.676 70 C N 4.933 124.148 119.300 -0.141 0.000 2.563 70 C HA 0.143 4.513 4.460 -0.149 0.000 0.358 70 C C -0.432 174.486 174.990 -0.120 0.000 1.336 70 C CA 0.337 59.275 59.018 -0.133 0.000 2.454 70 C CB -0.516 27.178 27.740 -0.077 0.000 2.448 70 C HN 0.389 8.977 8.230 -0.079 -0.405 0.670 71 P HA -0.179 4.253 4.420 0.021 0.000 0.213 71 P C 0.010 177.289 177.300 -0.035 0.000 1.170 71 P CA 2.917 66.004 63.100 -0.023 0.000 0.898 71 P CB 0.125 31.805 31.700 -0.033 0.000 0.787 72 L N -7.376 113.813 121.223 -0.057 0.000 1.918 72 L HA 0.135 4.451 4.340 -0.039 0.000 0.150 72 L C -1.803 175.034 176.870 -0.055 0.000 1.315 72 L CA 0.664 55.475 54.840 -0.049 0.000 1.085 72 L CB 2.297 44.327 42.059 -0.048 0.000 2.248 72 L HN -0.588 7.594 8.230 -0.080 0.000 0.481 73 D N -4.756 115.602 120.400 -0.070 0.000 2.692 73 D HA 0.238 4.843 4.640 -0.058 0.000 0.290 73 D C -0.127 176.126 176.300 -0.079 0.000 1.281 73 D CA -0.229 53.733 54.000 -0.064 0.000 0.804 73 D CB 2.549 43.319 40.800 -0.049 0.000 1.331 73 D HN -0.246 8.073 8.370 -0.085 0.000 0.432 74 C N -1.317 117.951 119.300 -0.055 0.000 2.466 74 C HA -0.153 4.326 4.460 -0.076 -0.065 0.283 74 C C -0.894 174.061 174.990 -0.057 0.000 1.472 74 C CA 0.984 59.969 59.018 -0.055 0.000 1.765 74 C CB -0.305 27.419 27.740 -0.027 0.000 1.724 74 C HN 0.304 8.510 8.230 -0.041 0.000 0.560 75 K N -4.138 116.233 120.400 -0.048 0.000 3.255 75 K HA -0.005 4.339 4.320 -0.064 -0.062 0.324 75 K C -2.177 174.383 176.600 -0.067 0.000 1.085 75 K CA -0.227 56.047 56.287 -0.021 0.000 0.804 75 K CB 2.144 34.701 32.500 0.094 0.000 1.480 75 K HN -0.946 7.168 8.250 -0.059 0.100 0.406 76 V N 0.400 120.241 119.914 -0.120 0.000 2.546 76 V HA 0.259 4.303 4.120 -0.347 -0.131 0.284 76 V C -0.951 175.074 176.094 -0.114 0.000 1.050 76 V CA 0.438 62.562 62.300 -0.293 0.000 0.981 76 V CB 0.440 31.891 31.823 -0.621 0.000 0.990 76 V HN 0.250 8.401 8.190 -0.066 0.000 0.474 77 Y N 8.430 128.518 120.300 -0.353 0.000 2.492 77 Y HA 0.640 4.907 4.550 -0.740 -0.162 0.346 77 Y C -2.444 173.189 175.900 -0.445 0.000 0.997 77 Y CA -2.296 55.490 58.100 -0.524 0.000 1.025 77 Y CB 4.533 42.691 38.460 -0.502 0.000 1.263 77 Y HN 1.094 9.227 8.280 -0.244 0.000 0.454 78 V N 4.009 122.961 119.914 -1.603 0.000 2.925 78 V HA 0.606 4.252 4.120 -0.977 -0.112 0.311 78 V C -1.754 173.380 176.094 -1.599 0.000 1.104 78 V CA -1.610 59.957 62.300 -1.222 0.000 0.954 78 V CB 4.026 35.547 31.823 -0.503 0.000 1.022 78 V HN 0.776 7.880 8.190 -1.648 0.097 0.427 79 G N 1.676 109.819 108.800 -1.095 0.000 2.663 79 G HA2 0.318 4.117 3.960 -0.609 0.000 0.299 79 G HA3 0.318 3.467 3.960 -1.353 0.000 0.299 79 G C -2.384 172.321 174.900 -0.325 0.000 1.372 79 G CA -0.939 43.665 45.100 -0.827 0.000 0.781 79 G HN 0.892 8.702 8.290 -0.800 0.000 0.491 80 N N -3.400 115.270 118.700 -0.050 0.000 2.878 80 N HA -0.284 4.540 4.740 0.140 0.000 0.247 80 N C 0.250 175.759 175.510 -0.002 0.000 1.021 80 N CA 1.394 54.465 53.050 0.035 0.000 0.873 80 N CB -0.321 38.163 38.487 -0.005 0.000 1.128 80 N HN 0.133 8.600 8.380 0.146 0.000 0.571 81 L N -2.605 118.605 121.223 -0.022 0.000 2.747 81 L HA 0.063 4.369 4.340 -0.057 0.000 0.248 81 L C 0.649 177.509 176.870 -0.017 0.000 1.191 81 L CA 0.053 54.867 54.840 -0.044 0.000 1.003 81 L CB -2.994 39.014 42.059 -0.084 0.000 1.235 81 L HN -0.049 8.119 8.230 -0.018 0.051 0.426 82 G N 0.202 109.008 108.800 0.009 0.000 2.501 82 G HA2 -0.288 3.735 3.960 0.012 0.000 0.220 82 G HA3 -0.288 3.681 3.960 0.016 0.000 0.220 82 G C 0.172 175.066 174.900 -0.010 0.000 1.114 82 G CA 1.869 46.974 45.100 0.008 0.000 0.757 82 G HN -0.385 7.793 8.290 0.021 0.125 0.559 83 N N -2.283 116.408 118.700 -0.016 0.000 2.412 83 N HA 0.040 4.770 4.740 -0.017 0.000 0.184 83 N C -0.145 175.350 175.510 -0.026 0.000 1.101 83 N CA 0.839 53.877 53.050 -0.020 0.000 0.881 83 N CB 0.285 38.760 38.487 -0.019 0.000 0.969 83 N HN 0.054 8.367 8.380 -0.018 0.056 0.459 84 N N -3.719 114.960 118.700 -0.034 0.000 1.921 84 N HA -0.014 4.704 4.740 -0.037 0.000 0.237 84 N C 0.171 175.649 175.510 -0.053 0.000 1.352 84 N CA 0.204 53.229 53.050 -0.042 0.000 0.805 84 N CB 2.224 40.684 38.487 -0.046 0.000 1.159 84 N HN -0.149 8.158 8.380 -0.034 0.053 0.473 85 G N 2.815 111.580 108.800 -0.058 0.000 2.209 85 G HA2 -0.251 3.853 3.960 -0.089 0.000 0.271 85 G HA3 -0.251 3.664 3.960 -0.075 0.000 0.271 85 G C -2.065 172.778 174.900 -0.095 0.000 1.111 85 G CA 1.219 46.272 45.100 -0.079 0.000 1.092 85 G HN 0.333 8.595 8.290 -0.047 0.000 0.416 86 N N 5.467 124.109 118.700 -0.097 0.000 2.455 86 N HA 0.395 5.069 4.740 -0.110 0.000 0.278 86 N C 0.442 175.898 175.510 -0.090 0.000 1.291 86 N CA -1.252 51.742 53.050 -0.094 0.000 0.780 86 N CB 3.243 41.690 38.487 -0.066 0.000 1.520 86 N HN -0.094 8.585 8.380 -0.096 -0.356 0.486 87 K N -0.978 119.378 120.400 -0.073 0.000 2.097 87 K HA -0.192 4.105 4.320 -0.038 0.000 0.205 87 K C 1.228 177.812 176.600 -0.027 0.000 1.050 87 K CA 3.330 59.594 56.287 -0.038 0.000 0.938 87 K CB -0.649 31.846 32.500 -0.008 0.000 0.718 87 K HN 0.371 8.577 8.250 -0.073 0.000 0.442 88 T N 2.786 117.319 114.554 -0.034 0.000 2.737 88 T HA -0.312 4.153 4.350 -0.019 -0.127 0.265 88 T C 1.854 176.516 174.700 -0.064 0.000 1.038 88 T CA 4.771 66.851 62.100 -0.034 0.000 1.144 88 T CB -0.466 68.386 68.868 -0.026 0.000 0.866 88 T HN -0.428 7.844 8.240 -0.036 -0.053 0.434 89 E N 1.469 121.620 120.200 -0.081 0.000 2.110 89 E HA -0.348 3.942 4.350 -0.100 0.000 0.193 89 E C 2.287 178.771 176.600 -0.193 0.000 0.988 89 E CA 3.237 59.568 56.400 -0.115 0.000 0.804 89 E CB -0.832 28.806 29.700 -0.103 0.000 0.745 89 E HN -0.050 8.628 8.360 -0.070 -0.360 0.458 90 L N -0.615 120.497 121.223 -0.186 0.000 2.162 90 L HA -0.200 3.798 4.340 -0.571 0.000 0.205 90 L C 2.336 179.144 176.870 -0.104 0.000 1.086 90 L CA 2.336 57.013 54.840 -0.271 0.000 0.778 90 L CB -0.312 41.685 42.059 -0.103 0.000 0.928 90 L HN -0.784 7.360 8.230 -0.126 0.011 0.446 91 E N -0.376 119.820 120.200 -0.007 0.000 2.147 91 E HA -0.460 3.974 4.350 0.139 0.000 0.199 91 E C 2.571 179.152 176.600 -0.032 0.000 1.005 91 E CA 3.736 60.163 56.400 0.044 0.000 0.810 91 E CB -0.167 29.546 29.700 0.021 0.000 0.736 91 E HN 0.444 8.682 8.360 -0.023 0.108 0.460 92 R N -4.134 116.258 120.500 -0.180 0.000 2.250 92 R HA 0.040 4.178 4.340 -0.336 0.000 0.194 92 R C 1.690 177.492 176.300 -0.831 0.000 0.927 92 R CA 1.670 57.539 56.100 -0.385 0.000 1.052 92 R CB 0.456 30.601 30.300 -0.258 0.000 1.055 92 R HN -0.448 7.715 8.270 -0.164 0.008 0.537 93 A N 1.133 123.614 122.820 -0.564 0.000 1.902 93 A HA -0.173 3.928 4.320 -0.364 0.000 0.217 93 A C 1.825 179.237 177.584 -0.286 0.000 1.181 93 A CA 3.000 54.752 52.037 -0.475 0.000 0.623 93 A CB -0.531 18.184 19.000 -0.476 0.000 0.818 93 A HN -0.039 7.867 8.150 -0.406 0.000 0.443 94 F N -4.148 115.794 119.950 -0.014 0.000 2.270 94 F HA -0.163 4.561 4.527 0.329 0.000 0.295 94 F C 2.205 178.198 175.800 0.322 0.000 1.087 94 F CA 1.012 59.143 58.000 0.219 0.000 1.365 94 F CB -0.323 38.731 39.000 0.091 0.000 1.056 94 F HN -0.046 8.036 8.300 -0.362 0.000 0.506 95 G N -0.186 108.723 108.800 0.182 0.000 2.503 95 G HA2 -0.434 3.737 3.960 0.129 0.000 0.221 95 G HA3 -0.434 3.517 3.960 -0.089 -0.044 0.221 95 G C 0.846 175.785 174.900 0.064 0.000 1.131 95 G CA 2.211 47.341 45.100 0.050 0.000 0.756 95 G HN -0.364 7.808 8.290 0.066 0.158 0.572 96 Y N -1.776 118.622 120.300 0.163 0.000 2.165 96 Y HA -0.353 4.174 4.550 -0.038 0.000 0.286 96 Y C 2.139 177.985 175.900 -0.089 0.000 1.155 96 Y CA 1.403 59.504 58.100 0.001 0.000 1.164 96 Y CB -0.731 37.679 38.460 -0.084 0.000 0.978 96 Y HN -0.689 7.293 8.280 -0.483 0.008 0.513 97 Y N -4.214 116.266 120.300 0.301 0.000 2.475 97 Y HA -0.210 4.452 4.550 0.186 0.000 0.289 97 Y C -0.014 175.894 175.900 0.012 0.000 1.121 97 Y CA 1.714 59.954 58.100 0.234 0.000 1.257 97 Y CB 1.092 39.790 38.460 0.396 0.000 1.026 97 Y HN -0.411 8.203 8.280 0.725 0.101 0.555 98 G N -4.705 104.078 108.800 -0.029 0.000 2.338 98 G HA2 0.119 3.949 3.960 -0.217 0.000 0.295 98 G HA3 0.119 3.609 3.960 -0.784 0.000 0.295 98 G C -3.448 171.217 174.900 -0.392 0.000 1.461 98 G CA -0.573 44.281 45.100 -0.409 0.000 0.817 98 G HN -0.685 7.685 8.290 0.190 0.034 0.556 99 P HA 0.114 4.524 4.420 -0.017 0.000 0.274 99 P C -1.242 176.031 177.300 -0.044 0.000 1.231 99 P CA -0.519 62.519 63.100 -0.103 0.000 0.790 99 P CB 1.230 32.895 31.700 -0.058 0.000 0.951 100 L N -0.171 121.123 121.223 0.120 0.000 2.287 100 L HA 0.295 4.965 4.340 0.346 -0.123 0.287 100 L C 0.795 177.739 176.870 0.123 0.000 1.022 100 L CA -0.750 54.222 54.840 0.219 0.000 0.814 100 L CB 0.369 42.575 42.059 0.245 0.000 1.217 100 L HN -0.061 8.228 8.230 0.098 0.000 0.420 101 R N 5.768 126.335 120.500 0.112 0.000 2.115 101 R HA -0.085 4.286 4.340 0.051 0.000 0.226 101 R C -0.093 176.252 176.300 0.074 0.000 1.100 101 R CA 1.390 57.531 56.100 0.068 0.000 0.980 101 R CB 0.922 31.248 30.300 0.043 0.000 0.875 101 R HN 0.750 9.112 8.270 0.153 0.000 0.445 102 S N -2.898 112.860 115.700 0.096 0.000 2.588 102 S HA 0.100 4.626 4.470 0.093 0.000 0.275 102 S C -2.557 172.122 174.600 0.131 0.000 1.130 102 S CA -0.614 57.646 58.200 0.099 0.000 0.855 102 S CB 3.416 66.665 63.200 0.080 0.000 1.116 102 S HN -0.547 7.834 8.310 0.117 0.000 0.472 103 V N 1.777 121.787 119.914 0.160 0.000 3.000 103 V HA 0.389 4.767 4.120 0.201 -0.137 0.300 103 V C -2.273 174.000 176.094 0.299 0.000 1.251 103 V CA -0.865 61.554 62.300 0.198 0.000 0.972 103 V CB 3.432 35.349 31.823 0.157 0.000 1.065 103 V HN 0.165 8.449 8.190 0.156 0.000 0.431 104 W N 9.111 130.477 121.300 0.109 0.000 3.275 104 W HA 0.268 4.980 4.660 0.086 0.000 0.306 104 W C -3.149 173.458 176.519 0.147 0.000 1.259 104 W CA 0.463 57.877 57.345 0.114 0.000 1.194 104 W CB 3.449 32.976 29.460 0.112 0.000 1.375 104 W HN 0.545 8.931 8.180 0.343 0.000 0.564 105 V N 3.009 122.326 119.914 -0.996 0.000 2.932 105 V HA 0.527 4.131 4.120 -0.991 -0.079 0.307 105 V C -2.676 172.618 176.094 -1.334 0.000 1.147 105 V CA -2.049 59.639 62.300 -1.021 0.000 0.951 105 V CB 4.058 35.639 31.823 -0.402 0.000 1.031 105 V HN 0.141 7.607 8.190 -1.208 0.000 0.426 106 A N 6.589 128.786 122.820 -1.039 0.000 2.363 106 A HA 0.243 4.327 4.320 -0.393 0.000 0.270 106 A C -0.560 176.893 177.584 -0.218 0.000 1.121 106 A CA -0.026 51.726 52.037 -0.474 0.000 0.800 106 A CB 1.317 20.227 19.000 -0.150 0.000 1.052 106 A HN 0.692 8.381 8.150 -0.768 0.000 0.493 107 R N 2.483 122.914 120.500 -0.116 0.000 2.153 107 R HA -0.243 4.049 4.340 -0.080 0.000 0.218 107 R C -1.035 175.234 176.300 -0.052 0.000 1.072 107 R CA 1.550 57.609 56.100 -0.068 0.000 0.990 107 R CB 0.441 30.717 30.300 -0.039 0.000 0.889 107 R HN 0.567 8.791 8.270 -0.077 0.000 0.452 108 N N -2.918 115.757 118.700 -0.041 0.000 2.500 108 N HA 0.193 4.955 4.740 -0.083 -0.072 0.291 108 N C -2.315 173.156 175.510 -0.064 0.000 1.092 108 N CA -2.950 50.066 53.050 -0.056 0.000 0.890 108 N CB 0.984 39.454 38.487 -0.028 0.000 1.466 108 N HN -0.641 7.700 8.380 -0.019 0.027 0.507 109 P HA 0.087 4.353 4.420 -0.257 0.000 0.266 109 P C -1.203 175.981 177.300 -0.194 0.000 1.193 109 P CA -0.904 61.995 63.100 -0.335 0.000 0.770 109 P CB -0.191 30.951 31.700 -0.929 0.000 0.836 110 P HA -0.128 4.431 4.420 -0.051 -0.169 0.221 110 P C -0.291 177.003 177.300 -0.010 0.000 1.141 110 P CA 1.089 64.159 63.100 -0.049 0.000 0.794 110 P CB 0.481 32.164 31.700 -0.030 0.000 0.764 111 G N -5.521 103.314 108.800 0.059 0.000 4.579 111 G HA2 0.077 4.035 3.960 -0.003 0.000 0.237 111 G HA3 0.077 4.079 3.960 0.046 -0.014 0.237 111 G C -2.424 172.607 174.900 0.219 0.000 2.441 111 G CA 0.279 45.423 45.100 0.075 0.000 0.613 111 G HN -0.313 7.958 8.290 0.084 0.069 0.284 112 F N 1.982 121.844 119.950 -0.146 0.000 2.482 112 F HA 0.734 5.280 4.527 -0.242 -0.164 0.331 112 F C -2.300 173.355 175.800 -0.243 0.000 1.115 112 F CA -2.845 55.057 58.000 -0.163 0.000 0.955 112 F CB 3.286 42.300 39.000 0.022 0.000 1.136 112 F HN -0.848 7.549 8.300 0.160 0.000 0.452 113 A N 2.054 124.722 122.820 -0.253 0.000 2.430 113 A HA 0.769 5.118 4.320 -0.114 -0.097 0.300 113 A C -2.182 175.265 177.584 -0.228 0.000 1.124 113 A CA -1.946 49.983 52.037 -0.179 0.000 0.766 113 A CB 3.874 22.776 19.000 -0.162 0.000 1.328 113 A HN 0.986 8.691 8.150 -0.535 0.124 0.424 114 F N -3.180 116.876 119.950 0.177 0.000 2.601 114 F HA 0.754 5.485 4.527 0.091 -0.150 0.309 114 F C -1.600 174.268 175.800 0.113 0.000 1.089 114 F CA -0.667 57.442 58.000 0.182 0.000 0.940 114 F CB 5.006 44.193 39.000 0.311 0.000 1.273 114 F HN 0.776 9.316 8.300 0.400 0.000 0.450 115 V N -2.653 117.358 119.914 0.160 0.000 3.165 115 V HA 0.862 5.128 4.120 0.148 -0.058 0.309 115 V C -2.299 173.796 176.094 0.002 0.000 1.267 115 V CA -2.773 59.559 62.300 0.054 0.000 1.067 115 V CB 3.797 35.595 31.823 -0.042 0.000 1.082 115 V HN 0.819 8.958 8.190 0.118 0.122 0.451 116 E N 0.054 120.270 120.200 0.026 0.000 2.373 116 E HA 0.406 4.749 4.350 -0.012 0.000 0.251 116 E C -1.278 175.431 176.600 0.182 0.000 0.923 116 E CA -1.571 54.856 56.400 0.045 0.000 0.798 116 E CB 2.350 32.080 29.700 0.050 0.000 1.303 116 E HN 0.036 8.357 8.360 0.067 0.079 0.412 117 F N 3.630 123.536 119.950 -0.072 0.000 2.435 117 F HA 0.105 4.625 4.527 -0.012 0.000 0.316 117 F C 0.908 176.687 175.800 -0.036 0.000 1.220 117 F CA -0.830 57.145 58.000 -0.041 0.000 1.241 117 F CB 0.492 39.461 39.000 -0.052 0.000 1.234 117 F HN 0.595 8.910 8.300 0.025 0.000 0.569 118 E N -1.681 118.622 120.200 0.172 0.000 2.201 118 E HA -0.042 4.375 4.350 0.112 0.000 0.193 118 E C -0.426 176.297 176.600 0.206 0.000 0.957 118 E CA 0.821 57.302 56.400 0.136 0.000 0.858 118 E CB 1.147 30.876 29.700 0.048 0.000 0.816 118 E HN 0.482 8.917 8.360 0.125 0.000 0.475 119 D N -2.244 118.274 120.400 0.195 0.000 2.390 119 D HA 0.053 4.824 4.640 0.218 0.000 0.249 119 D C -0.500 175.918 176.300 0.197 0.000 1.144 119 D CA -1.444 52.668 54.000 0.187 0.000 0.880 119 D CB 1.123 41.979 40.800 0.094 0.000 1.182 119 D HN -0.146 8.308 8.370 0.139 0.000 0.451 120 P HA 0.130 4.591 4.420 0.069 0.000 0.251 120 P C 0.058 177.423 177.300 0.109 0.000 1.223 120 P CA 0.912 64.081 63.100 0.114 0.000 0.796 120 P CB 0.743 32.526 31.700 0.138 0.000 1.068 121 R N -0.533 120.038 120.500 0.118 0.000 2.194 121 R HA -0.015 4.392 4.340 0.113 0.000 0.194 121 R C 0.757 177.140 176.300 0.138 0.000 0.985 121 R CA 2.572 58.739 56.100 0.112 0.000 1.104 121 R CB 1.042 31.391 30.300 0.082 0.000 1.092 121 R HN 0.150 8.763 8.270 0.109 -0.277 0.555 122 D N 0.701 121.200 120.400 0.164 0.000 2.219 122 D HA -0.201 4.600 4.640 0.268 0.000 0.205 122 D C 1.529 178.052 176.300 0.372 0.000 0.970 122 D CA 3.486 57.645 54.000 0.265 0.000 0.851 122 D CB -0.358 40.563 40.800 0.203 0.000 0.943 122 D HN 0.375 9.252 8.370 0.128 -0.430 0.488 123 A N -1.053 121.969 122.820 0.337 0.000 1.858 123 A HA -0.209 4.129 4.320 0.030 0.000 0.216 123 A C 1.736 179.330 177.584 0.018 0.000 1.190 123 A CA 3.012 55.127 52.037 0.129 0.000 0.617 123 A CB -0.769 18.271 19.000 0.067 0.000 0.827 123 A HN -0.181 8.206 8.150 0.312 -0.050 0.443 124 A N -2.308 120.541 122.820 0.048 0.000 1.978 124 A HA -0.340 3.977 4.320 -0.006 0.000 0.220 124 A C 1.709 179.319 177.584 0.043 0.000 1.170 124 A CA 2.829 54.884 52.037 0.029 0.000 0.636 124 A CB -0.674 18.353 19.000 0.046 0.000 0.810 124 A HN -0.397 7.694 8.150 0.079 0.106 0.448 125 D N -1.250 119.209 120.400 0.098 0.000 2.149 125 D HA -0.209 4.493 4.640 0.103 0.000 0.201 125 D C 1.815 178.111 176.300 -0.007 0.000 0.972 125 D CA 2.820 56.896 54.000 0.126 0.000 0.835 125 D CB -0.072 40.891 40.800 0.271 0.000 0.966 125 D HN -0.215 8.146 8.370 0.138 0.092 0.476 126 A N -1.124 121.614 122.820 -0.137 0.000 2.019 126 A HA -0.305 3.629 4.320 -0.643 0.000 0.219 126 A C 1.809 179.298 177.584 -0.159 0.000 1.164 126 A CA 3.051 54.890 52.037 -0.331 0.000 0.644 126 A CB -0.504 18.345 19.000 -0.251 0.000 0.805 126 A HN -0.125 8.027 8.150 0.003 0.000 0.449 127 V N -1.078 118.778 119.914 -0.096 0.000 2.453 127 V HA -0.368 3.708 4.120 -0.073 0.000 0.247 127 V C 2.136 178.207 176.094 -0.039 0.000 1.048 127 V CA 3.722 65.983 62.300 -0.065 0.000 1.049 127 V CB -0.985 30.808 31.823 -0.050 0.000 0.672 127 V HN -0.236 7.809 8.190 -0.078 0.098 0.457 128 R N -0.754 119.737 120.500 -0.016 0.000 2.120 128 R HA -0.303 4.044 4.340 0.013 0.000 0.234 128 R C 1.201 177.507 176.300 0.010 0.000 1.123 128 R CA 3.176 59.283 56.100 0.013 0.000 0.975 128 R CB 0.095 30.424 30.300 0.049 0.000 0.866 128 R HN -0.087 7.996 8.270 -0.010 0.182 0.446 129 D N -5.370 115.019 120.400 -0.019 0.000 2.502 129 D HA 0.136 4.800 4.640 0.040 0.000 0.232 129 D C 0.041 176.315 176.300 -0.044 0.000 1.137 129 D CA 0.919 54.925 54.000 0.010 0.000 0.827 129 D CB 2.070 42.945 40.800 0.125 0.000 1.141 129 D HN -0.015 8.302 8.370 -0.060 0.017 0.517 130 L N -3.381 117.775 121.223 -0.112 0.000 2.840 130 L HA 0.152 4.443 4.340 -0.083 0.000 0.249 130 L C -0.558 176.265 176.870 -0.078 0.000 1.119 130 L CA -1.076 53.700 54.840 -0.107 0.000 0.930 130 L CB 0.965 42.930 42.059 -0.156 0.000 1.295 130 L HN -0.215 7.845 8.230 -0.124 0.095 0.534 131 D N -0.307 120.053 120.400 -0.066 0.000 2.329 131 D HA -0.063 4.534 4.640 -0.072 0.000 0.246 131 D C 0.469 176.742 176.300 -0.043 0.000 1.111 131 D CA 0.760 54.724 54.000 -0.060 0.000 0.941 131 D CB 1.661 42.429 40.800 -0.054 0.000 1.169 131 D HN -0.826 7.504 8.370 -0.067 0.000 0.441 132 G N -0.047 108.729 108.800 -0.041 0.000 2.162 132 G HA2 -0.357 3.587 3.960 -0.025 0.000 0.260 132 G HA3 -0.357 3.590 3.960 -0.020 0.000 0.260 132 G C -0.539 174.346 174.900 -0.025 0.000 0.976 132 G CA 0.729 45.812 45.100 -0.027 0.000 0.655 132 G HN 0.413 8.674 8.290 -0.049 0.000 0.533 133 R N -1.402 119.078 120.500 -0.034 0.000 3.117 133 R HA 0.370 4.698 4.340 -0.021 0.000 0.137 133 R C -2.081 174.196 176.300 -0.037 0.000 0.996 133 R CA -1.266 54.817 56.100 -0.029 0.000 0.604 133 R CB 2.782 33.068 30.300 -0.024 0.000 1.038 133 R HN -0.508 7.674 8.270 -0.045 0.061 0.389 134 T N 0.500 115.031 114.554 -0.039 0.000 3.011 134 T HA 0.210 4.531 4.350 -0.049 0.000 0.303 134 T C -1.251 173.417 174.700 -0.053 0.000 0.997 134 T CA -0.092 61.983 62.100 -0.043 0.000 1.007 134 T CB 1.342 70.193 68.868 -0.029 0.000 1.017 134 T HN -0.066 8.154 8.240 -0.033 0.000 0.443 135 L N 6.502 127.680 121.223 -0.075 0.000 2.341 135 L HA 0.475 4.768 4.340 -0.079 0.000 0.278 135 L C 0.615 177.436 176.870 -0.080 0.000 1.005 135 L CA -1.464 53.319 54.840 -0.094 0.000 0.818 135 L CB 1.988 43.955 42.059 -0.154 0.000 1.259 135 L HN 0.097 8.281 8.230 -0.077 0.000 0.418 136 C N 3.166 122.427 119.300 -0.066 0.000 5.885 136 C HA -0.533 3.904 4.460 -0.039 0.000 0.328 136 C C 0.297 175.265 174.990 -0.037 0.000 2.433 136 C CA 1.829 60.816 59.018 -0.050 0.000 2.197 136 C CB -0.213 27.489 27.740 -0.063 0.000 3.236 136 C HN 0.972 9.167 8.230 -0.059 0.000 0.260 137 G N -1.301 107.476 108.800 -0.040 0.000 5.473 137 G HA2 0.020 3.965 3.960 -0.025 0.000 0.206 137 G HA3 0.020 3.964 3.960 -0.027 0.000 0.206 137 G C -1.486 173.396 174.900 -0.029 0.000 0.904 137 G CA -0.014 45.068 45.100 -0.030 0.000 0.697 137 G HN -0.011 8.184 8.290 -0.049 0.065 0.279 138 C N -1.372 117.907 119.300 -0.035 0.000 3.292 138 C HA 0.830 5.276 4.460 -0.024 0.000 0.369 138 C C -1.999 172.973 174.990 -0.030 0.000 2.360 138 C CA -3.165 55.834 59.018 -0.032 0.000 1.526 138 C CB 3.424 31.139 27.740 -0.042 0.000 2.784 138 C HN -0.692 7.513 8.230 -0.042 0.000 0.490 139 R N 0.854 121.338 120.500 -0.028 0.000 2.738 139 R HA 0.375 4.698 4.340 -0.027 0.000 0.280 139 R C -0.889 175.391 176.300 -0.034 0.000 1.456 139 R CA -2.221 53.864 56.100 -0.025 0.000 1.612 139 R CB -0.972 29.320 30.300 -0.013 0.000 1.286 139 R HN 0.142 8.397 8.270 -0.025 0.000 0.660 140 V N 1.816 121.697 119.914 -0.055 0.000 3.393 140 V HA -0.377 3.803 4.120 -0.101 -0.121 0.296 140 V C -0.846 175.197 176.094 -0.085 0.000 1.204 140 V CA 2.139 64.387 62.300 -0.086 0.000 1.323 140 V CB 1.233 32.995 31.823 -0.101 0.000 1.017 140 V HN 0.294 8.451 8.190 -0.055 0.000 0.511 141 R N 1.030 121.450 120.500 -0.132 0.000 2.698 141 R HA 0.539 4.983 4.340 -0.095 -0.161 0.275 141 R C -2.079 174.090 176.300 -0.218 0.000 1.001 141 R CA -1.852 54.170 56.100 -0.129 0.000 0.896 141 R CB 4.581 34.833 30.300 -0.080 0.000 1.218 141 R HN 0.255 8.414 8.270 -0.184 0.000 0.462 142 V N 0.863 120.680 119.914 -0.162 0.000 3.012 142 V HA 0.512 4.549 4.120 -0.352 -0.128 0.307 142 V C -1.764 174.266 176.094 -0.106 0.000 1.166 142 V CA -1.739 60.446 62.300 -0.192 0.000 0.974 142 V CB 3.985 35.739 31.823 -0.115 0.000 1.040 142 V HN 0.634 9.136 8.190 -0.101 -0.373 0.428 143 E N 5.122 125.258 120.200 -0.106 0.000 2.304 143 E HA 0.356 4.667 4.350 -0.065 0.000 0.277 143 E C -2.660 173.857 176.600 -0.138 0.000 0.898 143 E CA -0.553 55.814 56.400 -0.055 0.000 0.764 143 E CB 4.157 33.895 29.700 0.063 0.000 1.216 143 E HN 0.583 8.825 8.360 -0.196 0.000 0.419 144 L N 3.734 124.859 121.223 -0.163 0.000 2.505 144 L HA 0.576 4.918 4.340 -0.268 -0.163 0.266 144 L C -1.453 175.319 176.870 -0.163 0.000 0.954 144 L CA -0.455 54.238 54.840 -0.245 0.000 0.852 144 L CB 3.486 45.304 42.059 -0.403 0.000 1.282 144 L HN 0.146 8.304 8.230 -0.120 0.000 0.403 145 S N 0.584 116.189 115.700 -0.158 0.000 4.390 145 S HA 0.270 4.665 4.470 -0.124 0.000 0.188 145 S C -1.049 173.448 174.600 -0.172 0.000 1.268 145 S CA -0.017 58.097 58.200 -0.142 0.000 1.105 145 S CB 1.090 64.225 63.200 -0.108 0.000 2.050 145 S HN 0.643 8.736 8.310 -0.165 0.118 0.689 146 N N 1.715 120.262 118.700 -0.254 0.000 1.938 146 N HA 0.116 4.740 4.740 -0.193 0.000 0.225 146 N C -1.584 173.707 175.510 -0.366 0.000 1.400 146 N CA -0.247 52.606 53.050 -0.327 0.000 0.772 146 N CB 2.645 40.859 38.487 -0.456 0.000 1.124 146 N HN -0.301 7.914 8.380 -0.275 0.000 0.513 147 G N -2.714 105.917 108.800 -0.281 0.000 2.341 147 G HA2 0.181 4.074 3.960 -0.112 0.000 0.299 147 G HA3 0.181 4.016 3.960 -0.209 0.000 0.299 147 G C -3.273 171.565 174.900 -0.104 0.000 1.274 147 G CA 0.767 45.760 45.100 -0.178 0.000 0.853 147 G HN -0.458 7.693 8.290 -0.232 0.000 0.493 148 E N -1.996 118.172 120.200 -0.054 0.000 2.626 148 E HA 0.147 4.505 4.350 0.014 0.000 0.194 148 E C -0.166 176.443 176.600 0.016 0.000 0.950 148 E CA 0.669 57.072 56.400 0.005 0.000 1.583 148 E CB 2.215 31.954 29.700 0.065 0.000 1.881 148 E HN -0.101 8.227 8.360 -0.053 0.000 0.979 149 K N -1.278 119.117 120.400 -0.009 0.000 2.644 149 K HA 0.210 4.537 4.320 0.012 0.000 0.198 149 K C -0.943 175.654 176.600 -0.005 0.000 1.113 149 K CA 0.170 56.456 56.287 -0.001 0.000 1.073 149 K CB 2.168 34.664 32.500 -0.007 0.000 0.811 149 K HN -0.481 7.752 8.250 -0.029 0.000 0.508 150 R N 0.000 120.493 120.500 -0.011 0.000 2.786 150 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 150 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 150 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 150 R HN 0.000 8.261 8.270 -0.015 0.000 0.535