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 2diy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAA GAAEAAVAAV EEVGSAGQFE ELLRLKAKSL LVVHFWAPWA DATA SEQUENCE PQCAQMNEVM AELAKELPQV SFVKLEAEGV PEVSEKYEIS SVPTFLFFKN DATA SEQUENCE SQKIDRLDGA HAPELTKKVQ RHASSGPSSG 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -0.140 115.560 115.700 0.000 0.000 2.428 2 S HA 0.432 4.902 4.470 0.000 0.000 0.269 2 S C -1.022 173.579 174.600 0.000 0.000 1.026 2 S CA 0.076 58.276 58.200 0.000 0.000 1.019 2 S CB 0.544 63.744 63.200 0.000 0.000 1.191 2 S HN 0.140 8.450 8.310 0.000 0.000 0.429 3 S N 3.928 119.628 115.700 0.000 0.000 2.607 3 S HA 0.248 4.718 4.470 0.001 0.000 0.273 3 S C -1.146 173.454 174.600 0.001 0.000 1.148 3 S CA 0.209 58.409 58.200 0.001 0.000 0.833 3 S CB 1.381 64.581 63.200 0.001 0.000 1.130 3 S HN 0.096 8.406 8.310 0.000 0.000 0.470 4 G N 0.592 109.392 108.800 0.001 0.000 3.418 4 G HA2 0.291 4.252 3.960 0.001 0.000 0.325 4 G HA3 0.291 4.252 3.960 0.001 0.000 0.325 4 G C -0.186 174.715 174.900 0.001 0.000 1.556 4 G CA 0.288 45.389 45.100 0.001 0.000 1.047 4 G HN 0.280 8.571 8.290 0.001 0.000 0.500 5 S N 3.374 119.074 115.700 0.001 0.000 2.399 5 S HA -0.298 4.172 4.470 0.001 0.000 0.235 5 S C 0.703 175.304 174.600 0.001 0.000 1.063 5 S CA 1.327 59.528 58.200 0.001 0.000 1.070 5 S CB 0.304 63.505 63.200 0.001 0.000 0.904 5 S HN 0.266 8.577 8.310 0.001 0.000 0.456 6 S N 0.456 116.157 115.700 0.001 0.000 3.614 6 S HA -0.132 4.339 4.470 0.001 0.000 0.360 6 S C -0.777 173.824 174.600 0.001 0.000 1.023 6 S CA -0.087 58.113 58.200 0.001 0.000 1.114 6 S CB 0.027 63.228 63.200 0.001 0.000 0.907 6 S HN 0.128 8.430 8.310 0.001 0.009 0.470 7 G N -0.659 108.141 108.800 0.001 0.000 2.460 7 G HA2 -0.217 3.744 3.960 0.002 0.000 0.208 7 G HA3 -0.217 3.744 3.960 0.002 0.000 0.208 7 G C -2.135 172.766 174.900 0.002 0.000 1.185 7 G CA -0.349 44.752 45.100 0.002 0.000 1.262 7 G HN -0.296 7.988 8.290 0.001 0.007 0.522 8 M N 0.275 119.876 119.600 0.002 0.000 2.365 8 M HA 0.225 4.706 4.480 0.002 0.000 0.288 8 M C -1.023 175.278 176.300 0.002 0.000 1.152 8 M CA -0.075 55.227 55.300 0.002 0.000 0.948 8 M CB 2.281 34.882 32.600 0.002 0.000 1.729 8 M HN 0.083 8.374 8.290 0.002 0.000 0.487 9 A N 3.966 126.787 122.820 0.002 0.000 2.287 9 A HA 0.287 4.608 4.320 0.002 0.000 0.273 9 A C -0.895 176.690 177.584 0.002 0.000 1.091 9 A CA -0.098 51.940 52.037 0.002 0.000 0.817 9 A CB 0.681 19.682 19.000 0.002 0.000 1.069 9 A HN 0.412 8.563 8.150 0.002 0.000 0.492 10 A N 0.087 122.909 122.820 0.002 0.000 2.311 10 A HA 0.301 4.622 4.320 0.003 0.000 0.306 10 A C -0.600 176.985 177.584 0.003 0.000 1.189 10 A CA 0.211 52.250 52.037 0.003 0.000 0.791 10 A CB 0.410 19.411 19.000 0.003 0.000 1.172 10 A HN 0.218 8.369 8.150 0.002 0.000 0.481 11 G N 0.741 109.543 108.800 0.003 0.000 4.695 11 G HA2 -0.077 3.884 3.960 0.003 0.000 0.229 11 G HA3 -0.077 3.884 3.960 0.003 0.000 0.229 11 G C -1.305 173.597 174.900 0.003 0.000 2.630 11 G CA 0.325 45.426 45.100 0.003 0.000 0.626 11 G HN 0.056 8.347 8.290 0.003 0.000 0.234 12 A N -0.715 122.107 122.820 0.004 0.000 2.577 12 A HA 1.015 5.337 4.320 0.004 0.000 0.297 12 A C -0.965 176.622 177.584 0.005 0.000 1.060 12 A CA 0.165 52.205 52.037 0.004 0.000 0.697 12 A CB 1.691 20.694 19.000 0.004 0.000 1.281 12 A HN 1.312 9.464 8.150 0.004 0.000 0.402 13 A N 1.003 123.826 122.820 0.006 0.000 2.483 13 A HA 1.016 5.340 4.320 0.006 0.000 0.286 13 A C -1.674 175.915 177.584 0.008 0.000 1.207 13 A CA -0.495 51.546 52.037 0.006 0.000 0.764 13 A CB 1.836 20.839 19.000 0.006 0.000 1.341 13 A HN 0.456 8.609 8.150 0.006 0.000 0.428 14 E N -1.234 118.972 120.200 0.009 0.000 2.321 14 E HA 0.554 4.911 4.350 0.011 0.000 0.281 14 E C -1.246 175.361 176.600 0.012 0.000 0.910 14 E CA -0.323 56.083 56.400 0.011 0.000 0.770 14 E CB 2.225 31.932 29.700 0.012 0.000 1.225 14 E HN 0.719 9.084 8.360 0.008 0.000 0.417 15 A N 2.493 125.321 122.820 0.013 0.000 2.309 15 A HA 0.469 4.797 4.320 0.012 0.000 0.317 15 A C -1.420 176.175 177.584 0.018 0.000 1.134 15 A CA -0.667 51.378 52.037 0.014 0.000 0.866 15 A CB 1.047 20.054 19.000 0.012 0.000 1.329 15 A HN 0.227 8.385 8.150 0.014 0.000 0.477 16 A N 0.859 123.690 122.820 0.018 0.000 2.311 16 A HA 0.302 4.640 4.320 0.029 0.000 0.306 16 A C -0.929 176.669 177.584 0.023 0.000 1.189 16 A CA -0.341 51.710 52.037 0.024 0.000 0.791 16 A CB 0.642 19.657 19.000 0.024 0.000 1.172 16 A HN 0.082 8.241 8.150 0.015 0.000 0.481 17 V N 2.765 122.698 119.914 0.031 0.000 2.540 17 V HA 0.092 4.223 4.120 0.018 0.000 0.302 17 V C -0.592 175.526 176.094 0.040 0.000 1.035 17 V CA -0.822 61.495 62.300 0.028 0.000 0.873 17 V CB 2.308 34.147 31.823 0.027 0.000 0.992 17 V HN 0.194 8.406 8.190 0.038 0.000 0.428 18 A N 6.481 129.315 122.820 0.022 0.000 2.965 18 A HA 0.237 4.589 4.320 0.053 0.000 0.304 18 A C -1.839 175.736 177.584 -0.014 0.000 1.214 18 A CA -0.400 51.647 52.037 0.016 0.000 0.977 18 A CB -0.282 18.714 19.000 -0.007 0.000 1.127 18 A HN 0.248 8.404 8.150 0.010 0.000 0.572 19 A N -0.762 122.062 122.820 0.007 0.000 2.337 19 A HA 0.310 4.603 4.320 -0.046 0.000 0.331 19 A C -0.978 176.616 177.584 0.018 0.000 1.137 19 A CA -1.121 50.908 52.037 -0.013 0.000 0.807 19 A CB 2.135 21.126 19.000 -0.014 0.000 1.250 19 A HN -0.473 7.624 8.150 0.029 0.070 0.468 20 V N 1.341 121.250 119.914 -0.009 0.000 2.455 20 V HA -0.026 4.356 4.120 0.113 -0.195 0.273 20 V C 0.212 176.313 176.094 0.011 0.000 1.045 20 V CA -0.490 61.828 62.300 0.030 0.000 0.976 20 V CB -0.253 31.564 31.823 -0.010 0.000 0.993 20 V HN 0.228 8.390 8.190 -0.046 0.000 0.475 21 E N 8.434 128.661 120.200 0.045 0.000 2.366 21 E HA -0.017 4.340 4.350 0.012 0.000 0.266 21 E C -1.269 175.334 176.600 0.005 0.000 1.051 21 E CA -0.116 56.300 56.400 0.025 0.000 0.884 21 E CB 1.354 31.081 29.700 0.046 0.000 1.006 21 E HN 0.177 8.590 8.360 0.089 0.000 0.417 22 E N 3.507 123.707 120.200 0.000 0.000 2.092 22 E HA 0.427 4.915 4.350 0.004 -0.135 0.271 22 E C -0.714 175.912 176.600 0.044 0.000 0.919 22 E CA -1.177 55.230 56.400 0.012 0.000 0.760 22 E CB 0.627 30.325 29.700 -0.004 0.000 1.106 22 E HN 0.240 8.602 8.360 0.003 0.000 0.408 23 V N 8.053 127.997 119.914 0.049 0.000 2.364 23 V HA 0.206 4.594 4.120 0.043 -0.242 0.272 23 V C -0.014 176.106 176.094 0.044 0.000 1.036 23 V CA -1.510 60.810 62.300 0.033 0.000 0.880 23 V CB 0.088 31.899 31.823 -0.020 0.000 0.991 23 V HN 0.839 8.953 8.190 0.052 0.106 0.460 24 G N 5.470 114.299 108.800 0.048 0.000 3.863 24 G HA2 0.084 4.067 3.960 0.038 0.000 0.290 24 G HA3 0.084 4.078 3.960 0.056 0.000 0.290 24 G C -1.827 173.093 174.900 0.034 0.000 1.018 24 G CA -0.307 44.820 45.100 0.045 0.000 0.824 24 G HN 0.218 8.537 8.290 0.048 0.000 0.507 25 S N -3.085 112.638 115.700 0.038 0.000 2.558 25 S HA 0.080 4.574 4.470 0.041 0.000 0.277 25 S C -0.968 173.678 174.600 0.076 0.000 1.143 25 S CA -0.973 57.255 58.200 0.047 0.000 0.865 25 S CB 1.513 64.737 63.200 0.041 0.000 1.102 25 S HN -0.885 7.387 8.310 0.040 0.062 0.454 26 A N 3.336 126.208 122.820 0.086 0.000 1.933 26 A HA -0.290 4.152 4.320 0.203 0.000 0.218 26 A C 1.200 178.845 177.584 0.102 0.000 1.175 26 A CA 3.219 55.336 52.037 0.132 0.000 0.628 26 A CB -0.111 18.956 19.000 0.110 0.000 0.814 26 A HN 0.882 9.072 8.150 0.067 0.000 0.444 27 G N -2.374 106.460 108.800 0.055 0.000 2.446 27 G HA2 -0.492 3.471 3.960 0.005 0.000 0.217 27 G HA3 -0.492 3.480 3.960 0.019 0.000 0.217 27 G C 1.331 176.244 174.900 0.022 0.000 1.168 27 G CA 1.910 47.024 45.100 0.024 0.000 0.771 27 G HN 0.293 8.603 8.290 0.051 0.011 0.551 28 Q N 2.649 122.479 119.800 0.049 0.000 2.030 28 Q HA -0.357 4.000 4.340 0.028 0.000 0.204 28 Q C 1.780 177.827 176.000 0.078 0.000 0.986 28 Q CA 2.864 58.700 55.803 0.054 0.000 0.843 28 Q CB -0.046 28.730 28.738 0.063 0.000 0.904 28 Q HN -0.722 7.582 8.270 0.056 0.000 0.420 29 F N 0.432 120.349 119.950 -0.054 0.000 2.031 29 F HA -0.376 4.093 4.527 -0.098 0.000 0.295 29 F C 1.633 177.371 175.800 -0.104 0.000 1.133 29 F CA 2.566 60.510 58.000 -0.094 0.000 1.188 29 F CB -0.142 38.787 39.000 -0.117 0.000 0.974 29 F HN -0.652 7.782 8.300 0.223 0.000 0.473 30 E N -2.168 117.816 120.200 -0.359 0.000 2.171 30 E HA -0.523 3.374 4.350 -0.755 0.000 0.197 30 E C 2.402 178.821 176.600 -0.301 0.000 0.997 30 E CA 3.150 59.285 56.400 -0.441 0.000 0.810 30 E CB -0.568 29.022 29.700 -0.184 0.000 0.738 30 E HN 0.327 8.666 8.360 -0.036 0.000 0.467 31 E N -0.457 119.640 120.200 -0.172 0.000 2.033 31 E HA -0.213 4.073 4.350 -0.106 0.000 0.189 31 E C 2.278 178.809 176.600 -0.115 0.000 0.979 31 E CA 2.425 58.759 56.400 -0.110 0.000 0.802 31 E CB 0.123 29.791 29.700 -0.052 0.000 0.763 31 E HN -0.356 7.720 8.360 -0.121 0.211 0.449 32 L N 0.839 122.003 121.223 -0.098 0.000 2.043 32 L HA -0.395 3.923 4.340 -0.035 0.000 0.212 32 L C 1.793 178.599 176.870 -0.107 0.000 1.075 32 L CA 3.109 57.912 54.840 -0.062 0.000 0.752 32 L CB -0.126 41.936 42.059 0.004 0.000 0.891 32 L HN 0.136 8.210 8.230 -0.077 0.110 0.432 33 L N -3.252 117.824 121.223 -0.245 0.000 2.030 33 L HA -0.596 3.621 4.340 -0.206 0.000 0.222 33 L C 1.874 178.669 176.870 -0.125 0.000 1.082 33 L CA 3.499 58.181 54.840 -0.263 0.000 0.785 33 L CB -0.612 41.163 42.059 -0.473 0.000 0.895 33 L HN 0.170 8.175 8.230 -0.364 0.007 0.439 34 R N -3.677 116.753 120.500 -0.116 0.000 2.061 34 R HA -0.453 3.854 4.340 -0.054 0.000 0.230 34 R C 2.858 179.136 176.300 -0.037 0.000 1.140 34 R CA 3.060 59.121 56.100 -0.065 0.000 0.940 34 R CB -0.231 30.032 30.300 -0.062 0.000 0.839 34 R HN -0.749 7.433 8.270 -0.148 -0.000 0.429 35 L N -0.722 120.480 121.223 -0.035 0.000 1.963 35 L HA -0.273 4.060 4.340 -0.012 0.000 0.220 35 L C 2.385 179.253 176.870 -0.003 0.000 1.076 35 L CA 3.070 57.901 54.840 -0.015 0.000 0.772 35 L CB -0.744 41.308 42.059 -0.012 0.000 0.892 35 L HN -0.605 7.596 8.230 -0.049 0.000 0.435 36 K N -3.202 117.197 120.400 -0.001 0.000 3.165 36 K HA 0.007 4.338 4.320 0.019 0.000 0.270 36 K C -0.406 176.206 176.600 0.021 0.000 1.111 36 K CA -0.789 55.508 56.287 0.016 0.000 1.216 36 K CB -2.610 29.906 32.500 0.028 0.000 1.229 36 K HN 0.057 8.199 8.250 -0.011 0.102 0.435 37 A N -0.654 122.173 122.820 0.011 0.000 1.872 37 A HA -0.152 4.238 4.320 0.027 -0.054 0.214 37 A C 1.495 179.096 177.584 0.029 0.000 1.187 37 A CA 2.644 54.692 52.037 0.019 0.000 0.614 37 A CB 0.391 19.394 19.000 0.006 0.000 0.826 37 A HN -0.395 7.636 8.150 0.003 0.121 0.442 38 K N -1.958 118.456 120.400 0.024 0.000 2.026 38 K HA -0.327 4.009 4.320 0.026 0.000 0.208 38 K C 0.719 177.338 176.600 0.032 0.000 1.048 38 K CA 2.782 59.085 56.287 0.026 0.000 0.929 38 K CB 0.055 32.568 32.500 0.021 0.000 0.713 38 K HN 0.194 8.455 8.250 0.018 0.000 0.439 39 S N -2.989 112.730 115.700 0.033 0.000 2.633 39 S HA -0.107 4.385 4.470 0.037 0.000 0.257 39 S C -0.499 174.125 174.600 0.040 0.000 1.265 39 S CA -0.225 57.996 58.200 0.036 0.000 0.980 39 S CB 1.165 64.385 63.200 0.034 0.000 1.017 39 S HN -0.443 7.885 8.310 0.029 0.000 0.577 40 L N 0.465 121.708 121.223 0.033 0.000 2.255 40 L HA 0.204 4.577 4.340 0.055 0.000 0.289 40 L C -2.196 174.667 176.870 -0.011 0.000 1.046 40 L CA -0.570 54.289 54.840 0.032 0.000 0.816 40 L CB 1.483 43.569 42.059 0.046 0.000 1.197 40 L HN -0.184 8.063 8.230 0.029 0.000 0.427 41 L N 8.157 129.405 121.223 0.041 0.000 2.292 41 L HA 0.542 5.016 4.340 -0.022 -0.147 0.284 41 L C -1.686 175.183 176.870 -0.001 0.000 1.065 41 L CA -0.811 54.056 54.840 0.045 0.000 0.806 41 L CB 2.554 44.713 42.059 0.168 0.000 1.175 41 L HN -0.175 8.108 8.230 0.088 0.000 0.431 42 V N 7.280 127.114 119.914 -0.133 0.000 2.349 42 V HA 0.220 4.287 4.120 -0.290 -0.120 0.284 42 V C -1.560 174.494 176.094 -0.067 0.000 1.014 42 V CA -0.826 61.339 62.300 -0.226 0.000 0.826 42 V CB 1.645 33.190 31.823 -0.463 0.000 1.009 42 V HN 1.038 9.138 8.190 -0.150 0.000 0.431 43 V N 8.646 128.536 119.914 -0.041 0.000 2.334 43 V HA 0.455 4.750 4.120 -0.138 -0.258 0.267 43 V C -1.032 174.960 176.094 -0.170 0.000 1.040 43 V CA -1.153 61.071 62.300 -0.126 0.000 0.866 43 V CB 0.419 32.133 31.823 -0.181 0.000 1.019 43 V HN 0.528 8.681 8.190 -0.061 0.000 0.468 44 H N 8.958 127.866 119.070 -0.270 0.000 2.458 44 H HA 0.494 4.901 4.556 -0.562 -0.188 0.330 44 H C -1.546 173.536 175.328 -0.411 0.000 1.111 44 H CA -3.073 52.729 56.048 -0.410 0.000 1.245 44 H CB 3.312 32.896 29.762 -0.296 0.000 1.456 44 H HN 0.464 8.722 8.280 -0.036 0.000 0.488 45 F N 6.789 126.279 119.950 -0.767 0.000 2.350 45 F HA 0.342 4.771 4.527 -0.465 -0.181 0.365 45 F C -0.913 174.395 175.800 -0.820 0.000 1.122 45 F CA -1.203 56.420 58.000 -0.628 0.000 1.139 45 F CB 0.398 39.162 39.000 -0.394 0.000 1.220 45 F HN 0.653 8.635 8.300 -0.345 0.111 0.499 46 W N 1.400 122.302 121.300 -0.663 0.000 2.570 46 W HA 0.575 4.917 4.660 -0.530 0.000 0.337 46 W C -2.782 173.554 176.519 -0.304 0.000 1.067 46 W CA -2.708 54.337 57.345 -0.501 0.000 1.229 46 W CB 2.399 31.633 29.460 -0.377 0.000 1.355 46 W HN -0.197 7.762 8.180 -0.368 0.000 0.555 47 A N 1.945 124.537 122.820 -0.379 0.000 2.393 47 A HA 0.383 4.252 4.320 -0.753 0.000 0.306 47 A C -2.333 175.039 177.584 -0.353 0.000 1.050 47 A CA -3.105 48.549 52.037 -0.639 0.000 0.724 47 A CB 2.060 20.393 19.000 -1.113 0.000 1.248 47 A HN 0.007 8.039 8.150 -0.196 0.000 0.424 48 P HA -0.043 4.533 4.420 0.260 0.000 0.239 48 P C -1.148 176.235 177.300 0.139 0.000 1.184 48 P CA 1.007 64.174 63.100 0.112 0.000 0.760 48 P CB 0.242 32.022 31.700 0.133 0.000 0.884 49 W N -3.575 117.733 121.300 0.014 0.000 3.412 49 W HA 0.116 4.789 4.660 0.022 0.000 0.236 49 W C -1.774 174.759 176.519 0.024 0.000 1.030 49 W CA -1.574 55.778 57.345 0.012 0.000 1.850 49 W CB -0.722 28.728 29.460 -0.017 0.000 0.979 49 W HN -0.533 7.261 8.180 -0.464 0.108 0.716 50 A N 3.688 125.950 122.820 -0.930 0.000 2.545 50 A HA -0.025 4.083 4.320 -0.354 0.000 0.253 50 A C -0.667 176.745 177.584 -0.285 0.000 1.074 50 A CA -0.864 50.712 52.037 -0.769 0.000 0.760 50 A CB -0.458 17.750 19.000 -1.320 0.000 1.005 50 A HN -0.333 6.465 8.150 -2.254 0.000 0.506 51 P HA -0.213 4.197 4.420 -0.016 0.000 0.219 51 P C 1.304 178.582 177.300 -0.036 0.000 1.150 51 P CA 1.559 64.639 63.100 -0.033 0.000 0.814 51 P CB 0.584 32.290 31.700 0.010 0.000 0.787 52 Q N -0.223 119.544 119.800 -0.055 0.000 2.077 52 Q HA -0.294 4.042 4.340 -0.007 0.000 0.206 52 Q C 1.872 177.879 176.000 0.011 0.000 0.989 52 Q CA 3.808 59.596 55.803 -0.024 0.000 0.853 52 Q CB -1.758 26.960 28.738 -0.034 0.000 0.907 52 Q HN 0.236 8.459 8.270 -0.080 0.000 0.418 53 C N -3.757 115.537 119.300 -0.011 0.000 2.400 53 C HA -0.316 4.273 4.460 0.216 0.000 0.291 53 C C 1.562 176.614 174.990 0.102 0.000 1.372 53 C CA 2.063 61.140 59.018 0.098 0.000 1.800 53 C CB -1.952 25.809 27.740 0.035 0.000 1.869 53 C HN 0.193 8.359 8.230 -0.106 0.000 0.533 54 A N 0.539 123.381 122.820 0.038 0.000 1.828 54 A HA -0.328 4.006 4.320 0.023 0.000 0.215 54 A C 1.515 179.111 177.584 0.019 0.000 1.203 54 A CA 3.421 55.472 52.037 0.024 0.000 0.614 54 A CB -0.915 18.092 19.000 0.011 0.000 0.844 54 A HN 0.130 8.085 8.150 0.008 0.201 0.445 55 Q N -1.394 118.416 119.800 0.017 0.000 2.084 55 Q HA -0.237 4.321 4.340 -0.002 -0.219 0.202 55 Q C 2.573 178.582 176.000 0.015 0.000 0.978 55 Q CA 2.313 58.121 55.803 0.009 0.000 0.844 55 Q CB -0.654 28.090 28.738 0.008 0.000 0.898 55 Q HN -0.394 7.887 8.270 0.017 0.000 0.426 56 M N -0.741 118.887 119.600 0.046 0.000 2.195 56 M HA -0.392 4.118 4.480 0.049 0.000 0.260 56 M C 2.333 178.636 176.300 0.006 0.000 1.066 56 M CA 2.906 58.238 55.300 0.053 0.000 1.089 56 M CB -1.056 31.613 32.600 0.114 0.000 1.377 56 M HN -0.099 8.225 8.290 0.056 0.000 0.411 57 N N -0.256 118.470 118.700 0.043 0.000 2.171 57 N HA -0.205 4.562 4.740 0.045 0.000 0.184 57 N C 1.848 177.332 175.510 -0.043 0.000 1.021 57 N CA 2.767 55.828 53.050 0.018 0.000 0.854 57 N CB -0.113 38.369 38.487 -0.008 0.000 0.994 57 N HN -0.418 7.870 8.380 0.065 0.132 0.426 58 E N 0.623 120.797 120.200 -0.043 0.000 2.077 58 E HA -0.368 3.938 4.350 -0.073 0.000 0.193 58 E C 2.442 178.997 176.600 -0.076 0.000 0.989 58 E CA 3.091 59.456 56.400 -0.060 0.000 0.800 58 E CB 0.016 29.690 29.700 -0.044 0.000 0.746 58 E HN -0.804 7.468 8.360 -0.025 0.074 0.452 59 V N -0.307 119.569 119.914 -0.064 0.000 2.287 59 V HA -0.479 3.771 4.120 -0.076 -0.176 0.248 59 V C 2.126 178.138 176.094 -0.137 0.000 1.053 59 V CA 4.092 66.344 62.300 -0.080 0.000 1.027 59 V CB -0.009 31.780 31.823 -0.057 0.000 0.646 59 V HN 0.052 8.217 8.190 -0.043 0.000 0.447 60 M N -1.466 118.047 119.600 -0.144 0.000 2.082 60 M HA -0.571 3.703 4.480 -0.343 0.000 0.258 60 M C 1.762 177.809 176.300 -0.422 0.000 1.071 60 M CA 4.083 59.213 55.300 -0.282 0.000 1.103 60 M CB -0.397 32.132 32.600 -0.118 0.000 1.307 60 M HN -0.894 7.343 8.290 -0.089 0.000 0.409 61 A N -2.319 120.347 122.820 -0.256 0.000 1.894 61 A HA -0.466 3.718 4.320 -0.227 0.000 0.220 61 A C 1.959 179.401 177.584 -0.238 0.000 1.237 61 A CA 3.690 55.594 52.037 -0.222 0.000 0.660 61 A CB -1.049 17.867 19.000 -0.139 0.000 0.835 61 A HN -0.428 7.614 8.150 -0.180 0.000 0.461 62 E N -1.505 118.580 120.200 -0.192 0.000 2.012 62 E HA -0.350 3.927 4.350 -0.122 0.000 0.197 62 E C 2.459 178.942 176.600 -0.196 0.000 1.007 62 E CA 3.001 59.309 56.400 -0.154 0.000 0.816 62 E CB -0.562 29.072 29.700 -0.109 0.000 0.762 62 E HN -0.518 7.741 8.360 -0.168 0.000 0.451 63 L N -0.913 120.154 121.223 -0.259 0.000 1.991 63 L HA -0.543 3.733 4.340 -0.106 0.000 0.221 63 L C 2.022 178.709 176.870 -0.305 0.000 1.079 63 L CA 3.219 57.904 54.840 -0.259 0.000 0.778 63 L CB -0.608 41.261 42.059 -0.317 0.000 0.893 63 L HN -0.533 7.546 8.230 -0.251 0.000 0.437 64 A N -3.233 119.167 122.820 -0.700 0.000 1.971 64 A HA -0.440 3.828 4.320 -0.086 0.000 0.222 64 A C 1.417 178.955 177.584 -0.076 0.000 1.182 64 A CA 3.045 54.862 52.037 -0.367 0.000 0.649 64 A CB -0.737 18.039 19.000 -0.374 0.000 0.818 64 A HN 0.105 7.638 8.150 -1.028 0.000 0.458 65 K N -3.351 116.984 120.400 -0.108 0.000 2.031 65 K HA -0.244 4.061 4.320 -0.025 0.000 0.205 65 K C 2.286 178.878 176.600 -0.013 0.000 1.049 65 K CA 2.333 58.592 56.287 -0.046 0.000 0.939 65 K CB -0.106 32.359 32.500 -0.058 0.000 0.717 65 K HN -0.251 7.757 8.250 -0.175 0.137 0.438 66 E N 0.090 120.278 120.200 -0.019 0.000 2.077 66 E HA -0.203 4.148 4.350 0.003 0.000 0.193 66 E C 0.585 177.211 176.600 0.043 0.000 0.989 66 E CA 1.909 58.314 56.400 0.008 0.000 0.800 66 E CB 0.449 30.151 29.700 0.003 0.000 0.746 66 E HN -0.617 7.639 8.360 -0.052 0.073 0.452 67 L N -0.668 120.606 121.223 0.085 0.000 2.360 67 L HA 0.420 4.815 4.340 0.092 0.000 0.265 67 L C -1.212 175.744 176.870 0.143 0.000 1.066 67 L CA -2.937 51.981 54.840 0.129 0.000 0.929 67 L CB -0.278 41.902 42.059 0.202 0.000 1.306 67 L HN 0.049 8.327 8.230 0.081 0.000 0.434 68 P HA -0.057 4.414 4.420 0.086 0.000 0.226 68 P C -0.308 177.044 177.300 0.085 0.000 1.153 68 P CA 1.123 64.271 63.100 0.081 0.000 0.777 68 P CB 0.439 32.169 31.700 0.050 0.000 0.794 69 Q N -3.855 115.996 119.800 0.085 0.000 2.222 69 Q HA 0.025 4.402 4.340 0.061 0.000 0.206 69 Q C -1.216 174.830 176.000 0.076 0.000 0.877 69 Q CA -0.271 55.574 55.803 0.070 0.000 0.958 69 Q CB -0.855 27.916 28.738 0.055 0.000 1.075 69 Q HN 0.239 8.507 8.270 0.087 0.055 0.483 70 V N -0.627 119.355 119.914 0.113 0.000 2.815 70 V HA 0.204 4.332 4.120 0.015 0.000 0.314 70 V C -0.665 175.476 176.094 0.078 0.000 1.064 70 V CA -1.776 60.565 62.300 0.069 0.000 0.952 70 V CB 2.928 34.811 31.823 0.100 0.000 1.020 70 V HN -0.698 7.485 8.190 0.151 0.097 0.439 71 S N 4.393 120.049 115.700 -0.074 0.000 2.530 71 S HA 0.316 4.863 4.470 0.127 0.000 0.322 71 S C -1.879 172.635 174.600 -0.144 0.000 1.085 71 S CA -1.150 57.048 58.200 -0.003 0.000 1.096 71 S CB 1.193 64.404 63.200 0.018 0.000 0.988 71 S HN 0.842 9.053 8.310 -0.165 0.000 0.466 72 F N 5.358 125.337 119.950 0.050 0.000 2.361 72 F HA 0.212 4.891 4.527 0.058 -0.118 0.364 72 F C -1.057 174.763 175.800 0.033 0.000 1.117 72 F CA -0.941 57.087 58.000 0.047 0.000 1.071 72 F CB 1.061 40.083 39.000 0.038 0.000 1.188 72 F HN 0.753 9.300 8.300 0.413 0.000 0.464 73 V N -1.444 118.552 119.914 0.137 0.000 2.487 73 V HA 0.703 5.018 4.120 0.080 -0.147 0.298 73 V C -1.702 174.403 176.094 0.019 0.000 1.028 73 V CA -2.013 60.330 62.300 0.071 0.000 0.860 73 V CB 2.661 34.514 31.823 0.050 0.000 0.991 73 V HN 0.847 9.088 8.190 0.085 0.000 0.427 74 K N 4.771 125.178 120.400 0.012 0.000 2.206 74 K HA 0.737 5.199 4.320 -0.048 -0.171 0.264 74 K C -1.905 174.712 176.600 0.028 0.000 0.967 74 K CA -2.050 54.241 56.287 0.007 0.000 0.844 74 K CB 2.660 35.154 32.500 -0.009 0.000 1.099 74 K HN 0.933 9.193 8.250 0.016 0.000 0.441 75 L N 4.823 125.959 121.223 -0.145 0.000 2.342 75 L HA 0.795 5.320 4.340 -0.034 -0.205 0.271 75 L C -1.969 174.712 176.870 -0.316 0.000 1.008 75 L CA -1.916 52.789 54.840 -0.226 0.000 0.818 75 L CB 4.208 45.942 42.059 -0.542 0.000 1.296 75 L HN 0.516 8.543 8.230 -0.338 0.000 0.427 76 E N 2.984 123.014 120.200 -0.283 0.000 2.105 76 E HA 0.234 4.097 4.350 -1.090 -0.168 0.285 76 E C 0.731 177.168 176.600 -0.272 0.000 1.055 76 E CA -0.703 55.360 56.400 -0.563 0.000 0.843 76 E CB 0.798 30.224 29.700 -0.456 0.000 1.067 76 E HN -0.343 7.946 8.360 -0.117 0.000 0.398 77 A N 7.998 130.714 122.820 -0.174 0.000 1.873 77 A HA -0.311 4.171 4.320 0.270 0.000 0.218 77 A C 2.087 179.670 177.584 -0.001 0.000 1.193 77 A CA 3.644 55.727 52.037 0.077 0.000 0.629 77 A CB 0.025 19.081 19.000 0.094 0.000 0.826 77 A HN 0.071 8.028 8.150 -0.321 0.000 0.447 78 E N -1.032 119.136 120.200 -0.054 0.000 2.216 78 E HA -0.181 4.160 4.350 -0.014 0.000 0.192 78 E C 1.984 178.549 176.600 -0.057 0.000 0.988 78 E CA 2.087 58.465 56.400 -0.037 0.000 0.834 78 E CB -0.843 28.846 29.700 -0.017 0.000 0.772 78 E HN 0.014 8.312 8.360 -0.103 0.000 0.479 79 G N -1.310 107.424 108.800 -0.109 0.000 2.408 79 G HA2 -0.101 3.826 3.960 -0.055 0.000 0.217 79 G HA3 -0.101 3.796 3.960 -0.106 0.000 0.217 79 G C 0.525 175.404 174.900 -0.035 0.000 1.150 79 G CA 0.848 45.901 45.100 -0.079 0.000 0.776 79 G HN 0.151 8.212 8.290 -0.183 0.119 0.542 80 V N 0.981 120.876 119.914 -0.030 0.000 2.315 80 V HA 0.453 4.579 4.120 0.010 0.000 0.265 80 V C -2.276 173.839 176.094 0.035 0.000 1.019 80 V CA -2.658 59.645 62.300 0.005 0.000 0.824 80 V CB 1.060 32.885 31.823 0.003 0.000 1.072 80 V HN -0.002 8.052 8.190 -0.053 0.104 0.448 81 P HA 0.031 4.480 4.420 0.048 0.000 0.234 81 P C 1.011 178.344 177.300 0.056 0.000 1.167 81 P CA 1.318 64.442 63.100 0.040 0.000 0.763 81 P CB 0.284 31.994 31.700 0.018 0.000 0.835 82 E N -0.732 119.504 120.200 0.060 0.000 2.046 82 E HA -0.233 4.149 4.350 0.052 0.000 0.190 82 E C 1.464 178.130 176.600 0.110 0.000 0.982 82 E CA 3.153 59.594 56.400 0.068 0.000 0.800 82 E CB -0.179 29.557 29.700 0.061 0.000 0.756 82 E HN 0.121 8.428 8.360 0.052 0.084 0.449 83 V N -0.693 119.313 119.914 0.154 0.000 2.346 83 V HA -0.363 3.928 4.120 0.285 0.000 0.244 83 V C 1.670 177.964 176.094 0.334 0.000 1.037 83 V CA 3.339 65.800 62.300 0.267 0.000 1.029 83 V CB 0.036 32.011 31.823 0.254 0.000 0.663 83 V HN -0.730 7.535 8.190 0.125 0.000 0.454 84 S N 0.438 116.295 115.700 0.262 0.000 2.387 84 S HA -0.449 4.207 4.470 0.311 0.000 0.230 84 S C 2.339 177.032 174.600 0.154 0.000 1.035 84 S CA 3.740 62.078 58.200 0.231 0.000 1.014 84 S CB -0.402 62.885 63.200 0.145 0.000 0.836 84 S HN -0.547 7.885 8.310 0.204 0.000 0.466 85 E N 0.721 120.990 120.200 0.114 0.000 2.017 85 E HA -0.281 4.096 4.350 0.045 0.000 0.193 85 E C 1.160 177.793 176.600 0.056 0.000 0.997 85 E CA 2.462 58.900 56.400 0.064 0.000 0.804 85 E CB -0.238 29.487 29.700 0.042 0.000 0.757 85 E HN -0.739 7.675 8.360 0.116 0.016 0.448 86 K N -1.619 118.809 120.400 0.048 0.000 2.015 86 K HA -0.286 3.988 4.320 -0.077 0.000 0.216 86 K C 2.187 178.722 176.600 -0.109 0.000 1.052 86 K CA 2.646 58.887 56.287 -0.077 0.000 0.937 86 K CB 0.243 32.635 32.500 -0.181 0.000 0.719 86 K HN -0.739 7.560 8.250 0.082 0.000 0.446 87 Y N -5.767 114.602 120.300 0.115 0.000 2.561 87 Y HA -0.098 4.524 4.550 0.120 0.000 0.291 87 Y C -1.160 174.764 175.900 0.040 0.000 1.141 87 Y CA 1.035 59.204 58.100 0.115 0.000 1.303 87 Y CB 0.329 38.906 38.460 0.196 0.000 1.015 87 Y HN -0.694 7.772 8.280 0.310 0.000 0.547 88 E N -5.227 115.055 120.200 0.137 0.000 2.389 88 E HA -0.413 4.017 4.350 0.033 -0.060 0.243 88 E C -1.105 175.486 176.600 -0.015 0.000 1.154 88 E CA 0.623 57.051 56.400 0.047 0.000 0.723 88 E CB -2.462 27.258 29.700 0.033 0.000 1.261 88 E HN -0.098 8.081 8.360 0.143 0.267 0.390 89 I N -0.874 119.647 120.570 -0.081 0.000 2.293 89 I HA -0.097 3.898 4.170 -0.293 0.000 0.299 89 I C -1.033 174.903 176.117 -0.301 0.000 1.153 89 I CA -1.011 60.078 61.300 -0.352 0.000 1.302 89 I CB -2.223 35.186 38.000 -0.984 0.000 1.460 89 I HN 0.024 8.138 8.210 0.008 0.101 0.552 90 S N 5.670 121.263 115.700 -0.178 0.000 2.525 90 S HA 0.157 4.570 4.470 -0.094 0.000 0.242 90 S C -0.571 173.989 174.600 -0.068 0.000 1.164 90 S CA -0.193 57.948 58.200 -0.099 0.000 1.154 90 S CB 0.100 63.269 63.200 -0.052 0.000 0.875 90 S HN 0.005 8.227 8.310 -0.147 0.000 0.482 91 S N 1.843 117.468 115.700 -0.125 0.000 2.535 91 S HA 0.370 4.864 4.470 0.039 0.000 0.272 91 S C -2.351 172.186 174.600 -0.105 0.000 1.149 91 S CA 0.070 58.239 58.200 -0.052 0.000 0.888 91 S CB 2.652 65.829 63.200 -0.037 0.000 1.110 91 S HN -0.356 7.731 8.310 -0.255 0.070 0.463 92 V N -1.493 118.395 119.914 -0.044 0.000 3.049 92 V HA 0.440 4.579 4.120 -0.095 -0.076 0.309 92 V C -2.053 173.995 176.094 -0.077 0.000 1.148 92 V CA -4.045 58.196 62.300 -0.099 0.000 0.990 92 V CB 1.334 33.043 31.823 -0.190 0.000 1.039 92 V HN 0.168 8.376 8.190 0.029 0.000 0.430 93 P HA 0.223 4.778 4.420 -0.073 -0.179 0.272 93 P C -1.265 176.027 177.300 -0.012 0.000 1.240 93 P CA -0.493 62.602 63.100 -0.008 0.000 0.791 93 P CB 1.600 33.386 31.700 0.143 0.000 0.978 94 T N -0.112 114.384 114.554 -0.096 0.000 3.395 94 T HA 0.392 4.956 4.350 0.125 -0.139 0.330 94 T C -1.726 172.944 174.700 -0.050 0.000 1.076 94 T CA 0.533 62.634 62.100 0.001 0.000 1.070 94 T CB 2.987 71.803 68.868 -0.086 0.000 1.119 94 T HN -0.238 7.895 8.240 -0.179 0.000 0.462 95 F N 5.661 125.713 119.950 0.169 0.000 2.469 95 F HA 0.635 5.395 4.527 0.044 -0.207 0.332 95 F C -1.031 174.660 175.800 -0.182 0.000 1.103 95 F CA -1.946 56.038 58.000 -0.026 0.000 0.979 95 F CB 3.057 41.944 39.000 -0.187 0.000 1.137 95 F HN 0.922 9.500 8.300 0.463 0.000 0.463 96 L N 0.953 122.068 121.223 -0.181 0.000 2.372 96 L HA 0.361 4.550 4.340 -0.251 0.000 0.273 96 L C -1.349 175.121 176.870 -0.667 0.000 0.989 96 L CA -0.942 53.662 54.840 -0.394 0.000 0.841 96 L CB 2.744 44.586 42.059 -0.362 0.000 1.225 96 L HN 0.807 8.831 8.230 -0.152 0.115 0.414 97 F N 3.056 122.744 119.950 -0.437 0.000 2.413 97 F HA 0.302 4.876 4.527 -0.215 -0.176 0.359 97 F C -0.573 174.928 175.800 -0.497 0.000 1.122 97 F CA -1.089 56.686 58.000 -0.375 0.000 1.160 97 F CB -0.034 38.734 39.000 -0.387 0.000 1.146 97 F HN 0.195 8.492 8.300 -0.005 0.000 0.514 98 F N 4.298 124.307 119.950 0.098 0.000 2.388 98 F HA 0.192 4.779 4.527 0.100 0.000 0.358 98 F C -1.279 174.551 175.800 0.051 0.000 1.122 98 F CA -0.987 57.068 58.000 0.091 0.000 1.056 98 F CB 1.229 40.307 39.000 0.130 0.000 1.155 98 F HN 0.293 8.680 8.300 0.146 0.000 0.461 99 K N 3.212 123.720 120.400 0.180 0.000 2.394 99 K HA 0.307 4.689 4.320 0.104 0.000 0.260 99 K C -0.072 176.586 176.600 0.097 0.000 0.967 99 K CA -1.449 54.901 56.287 0.105 0.000 0.855 99 K CB 1.671 34.198 32.500 0.045 0.000 1.101 99 K HN -0.337 8.015 8.250 0.169 0.000 0.433 100 N N 4.859 123.604 118.700 0.075 0.000 2.754 100 N HA -0.295 4.529 4.740 0.035 -0.063 0.248 100 N C -0.594 174.947 175.510 0.052 0.000 1.093 100 N CA 1.268 54.349 53.050 0.051 0.000 0.699 100 N CB -0.975 37.538 38.487 0.043 0.000 1.016 100 N HN 0.421 8.844 8.380 0.071 0.000 0.552 101 S N -6.002 109.734 115.700 0.060 0.000 3.698 101 S HA -0.429 4.035 4.470 -0.010 0.000 0.338 101 S C -1.968 172.696 174.600 0.107 0.000 1.089 101 S CA 1.942 60.161 58.200 0.032 0.000 0.991 101 S CB -0.603 62.581 63.200 -0.026 0.000 0.909 101 S HN 0.288 8.630 8.310 0.075 0.013 0.485 102 Q N -1.908 118.008 119.800 0.194 0.000 2.334 102 Q HA 0.019 4.499 4.340 0.233 0.000 0.249 102 Q C -1.076 175.073 176.000 0.248 0.000 0.909 102 Q CA -1.059 54.869 55.803 0.209 0.000 0.823 102 Q CB 3.313 32.121 28.738 0.117 0.000 1.353 102 Q HN -0.908 7.378 8.270 0.209 0.110 0.433 103 K N 7.476 128.080 120.400 0.341 0.000 2.491 103 K HA -0.212 4.261 4.320 -0.049 -0.183 0.279 103 K C 0.181 176.805 176.600 0.040 0.000 1.026 103 K CA 1.522 57.879 56.287 0.117 0.000 1.070 103 K CB -0.101 32.477 32.500 0.130 0.000 0.887 103 K HN 0.493 9.015 8.250 0.452 0.000 0.481 104 I N 0.173 120.717 120.570 -0.043 0.000 4.471 104 I HA 0.276 4.440 4.170 -0.010 0.000 0.326 104 I C -0.230 175.826 176.117 -0.101 0.000 1.300 104 I CA -0.387 60.879 61.300 -0.057 0.000 1.237 104 I CB 1.880 39.831 38.000 -0.083 0.000 1.195 104 I HN 0.268 8.419 8.210 -0.099 0.000 0.427 105 D N -0.216 120.109 120.400 -0.124 0.000 2.599 105 D HA 0.239 4.851 4.640 -0.046 0.000 0.252 105 D C -2.411 174.007 176.300 0.196 0.000 1.232 105 D CA -0.578 53.371 54.000 -0.085 0.000 0.819 105 D CB 3.344 43.847 40.800 -0.495 0.000 1.401 105 D HN -0.754 7.547 8.370 -0.115 0.000 0.429 106 R N 1.172 121.836 120.500 0.272 0.000 2.563 106 R HA 0.261 4.980 4.340 0.428 -0.123 0.262 106 R C -2.294 174.217 176.300 0.351 0.000 1.128 106 R CA -0.316 55.982 56.100 0.330 0.000 0.969 106 R CB 3.244 33.625 30.300 0.135 0.000 1.251 106 R HN 0.116 8.474 8.270 0.148 0.000 0.442 107 L N 5.748 127.235 121.223 0.439 0.000 2.325 107 L HA 0.376 4.894 4.340 0.296 0.000 0.281 107 L C -2.247 174.841 176.870 0.363 0.000 1.004 107 L CA -1.060 54.016 54.840 0.392 0.000 0.823 107 L CB 2.765 45.087 42.059 0.438 0.000 1.236 107 L HN 0.583 8.964 8.230 0.429 0.107 0.415 108 D N 5.718 126.286 120.400 0.280 0.000 2.217 108 D HA 0.189 4.953 4.640 0.207 0.000 0.243 108 D C -0.583 175.877 176.300 0.266 0.000 1.054 108 D CA -0.678 53.457 54.000 0.226 0.000 0.838 108 D CB 2.392 43.278 40.800 0.143 0.000 1.162 108 D HN 0.284 8.801 8.370 0.246 0.000 0.472 109 G N 2.652 111.562 108.800 0.183 0.000 2.675 109 G HA2 -0.297 3.671 3.960 0.014 0.000 0.686 109 G HA3 -0.297 3.674 3.960 0.019 0.000 0.686 109 G C -2.162 172.734 174.900 -0.007 0.000 1.215 109 G CA -0.625 44.505 45.100 0.050 0.000 0.777 109 G HN -0.456 7.926 8.290 0.153 0.000 0.638 110 A N 2.916 125.642 122.820 -0.156 0.000 2.544 110 A HA -0.088 4.319 4.320 0.145 0.000 0.301 110 A C -0.601 176.811 177.584 -0.285 0.000 1.368 110 A CA 0.068 52.058 52.037 -0.078 0.000 1.045 110 A CB -0.213 18.761 19.000 -0.044 0.000 1.129 110 A HN 0.190 8.239 8.150 -0.169 0.000 0.540 111 H N 4.137 123.278 119.070 0.118 0.000 2.800 111 H HA 0.168 4.747 4.556 0.038 0.000 0.322 111 H C -0.627 174.689 175.328 -0.020 0.000 0.979 111 H CA -0.552 55.520 56.048 0.039 0.000 1.277 111 H CB 2.017 31.798 29.762 0.030 0.000 1.484 111 H HN -0.390 8.002 8.280 0.185 0.000 0.512 112 A N 7.200 130.074 122.820 0.090 0.000 1.841 112 A HA -0.029 4.287 4.320 -0.007 0.000 0.214 112 A C -0.535 177.050 177.584 0.003 0.000 1.195 112 A CA 4.033 56.084 52.037 0.022 0.000 0.611 112 A CB -2.154 16.857 19.000 0.019 0.000 0.835 112 A HN 0.712 8.924 8.150 0.103 0.000 0.443 113 P HA -0.209 4.204 4.420 -0.012 0.000 0.214 113 P C 1.497 178.786 177.300 -0.018 0.000 1.162 113 P CA 2.390 65.489 63.100 -0.002 0.000 0.874 113 P CB -0.485 31.216 31.700 0.003 0.000 0.784 114 E N -1.774 118.418 120.200 -0.013 0.000 2.147 114 E HA -0.364 3.937 4.350 -0.081 0.000 0.199 114 E C 1.991 178.569 176.600 -0.036 0.000 1.005 114 E CA 3.272 59.637 56.400 -0.058 0.000 0.810 114 E CB -0.567 29.043 29.700 -0.150 0.000 0.736 114 E HN 0.260 8.633 8.360 0.022 0.000 0.460 115 L N -1.532 119.659 121.223 -0.053 0.000 1.973 115 L HA -0.351 3.934 4.340 -0.091 0.000 0.208 115 L C 1.409 178.261 176.870 -0.030 0.000 1.073 115 L CA 3.689 58.450 54.840 -0.132 0.000 0.746 115 L CB -0.309 41.515 42.059 -0.391 0.000 0.891 115 L HN -0.689 7.504 8.230 -0.031 0.018 0.433 116 T N 1.195 115.729 114.554 -0.032 0.000 2.649 116 T HA -0.569 3.809 4.350 0.046 0.000 0.268 116 T C 2.118 176.819 174.700 0.003 0.000 1.036 116 T CA 4.703 66.808 62.100 0.008 0.000 1.157 116 T CB -0.676 68.187 68.868 -0.007 0.000 0.861 116 T HN -0.667 7.540 8.240 -0.054 0.000 0.445 117 K N 0.148 120.530 120.400 -0.031 0.000 2.000 117 K HA -0.463 3.818 4.320 -0.064 0.000 0.218 117 K C 2.334 178.866 176.600 -0.112 0.000 1.053 117 K CA 3.969 60.215 56.287 -0.068 0.000 0.946 117 K CB -0.420 32.032 32.500 -0.080 0.000 0.723 117 K HN -0.228 8.003 8.250 -0.033 -0.001 0.446 118 K N -1.036 119.297 120.400 -0.112 0.000 2.032 118 K HA -0.319 3.739 4.320 -0.436 0.000 0.209 118 K C 2.457 178.994 176.600 -0.105 0.000 1.048 118 K CA 3.159 59.299 56.287 -0.244 0.000 0.927 118 K CB -0.096 32.260 32.500 -0.240 0.000 0.712 118 K HN -0.760 7.452 8.250 -0.064 0.000 0.441 119 V N 0.173 120.185 119.914 0.164 0.000 2.231 119 V HA -0.714 3.676 4.120 0.450 0.000 0.248 119 V C 1.754 177.918 176.094 0.117 0.000 1.054 119 V CA 5.145 67.603 62.300 0.263 0.000 1.015 119 V CB -0.132 31.849 31.823 0.263 0.000 0.638 119 V HN 0.183 8.473 8.190 0.166 0.000 0.444 120 Q N -2.036 117.790 119.800 0.043 0.000 2.030 120 Q HA -0.443 3.924 4.340 0.045 0.000 0.204 120 Q C 2.254 178.216 176.000 -0.064 0.000 0.986 120 Q CA 3.234 59.041 55.803 0.006 0.000 0.843 120 Q CB -0.387 28.345 28.738 -0.010 0.000 0.904 120 Q HN 0.246 8.541 8.270 0.041 0.000 0.420 121 R N -0.634 119.761 120.500 -0.176 0.000 2.143 121 R HA -0.472 3.749 4.340 -0.198 0.000 0.239 121 R C 2.478 178.613 176.300 -0.274 0.000 1.126 121 R CA 3.322 59.244 56.100 -0.297 0.000 0.927 121 R CB -0.103 29.883 30.300 -0.523 0.000 0.860 121 R HN 0.090 8.255 8.270 -0.174 0.000 0.433 122 H N -2.299 116.717 119.070 -0.090 0.000 2.299 122 H HA -0.134 4.382 4.556 -0.066 0.000 0.302 122 H C 2.023 177.343 175.328 -0.014 0.000 1.078 122 H CA 2.459 58.469 56.048 -0.064 0.000 1.323 122 H CB 0.056 29.766 29.762 -0.086 0.000 1.381 122 H HN -0.373 7.543 8.280 -0.607 0.000 0.498 123 A N -0.864 122.035 122.820 0.130 0.000 2.001 123 A HA -0.469 3.907 4.320 0.094 0.000 0.224 123 A C 1.160 178.779 177.584 0.058 0.000 1.203 123 A CA 2.801 54.892 52.037 0.090 0.000 0.667 123 A CB -1.110 17.945 19.000 0.091 0.000 0.823 123 A HN 0.309 8.452 8.150 0.150 0.098 0.473 124 S N -1.203 114.515 115.700 0.031 0.000 2.393 124 S HA -0.432 4.047 4.470 0.015 0.000 0.235 124 S C 1.307 175.923 174.600 0.026 0.000 1.061 124 S CA 2.586 60.795 58.200 0.016 0.000 1.129 124 S CB 0.017 63.212 63.200 -0.008 0.000 1.011 124 S HN -0.402 7.887 8.310 0.015 0.030 0.436 125 S N 2.196 117.916 115.700 0.034 0.000 3.074 125 S HA -0.318 4.168 4.470 0.026 0.000 0.359 125 S C 0.146 174.767 174.600 0.034 0.000 1.207 125 S CA 2.756 60.977 58.200 0.035 0.000 1.061 125 S CB -0.328 62.899 63.200 0.045 0.000 0.769 125 S HN -0.618 7.715 8.310 0.039 0.000 0.512 126 G N 3.585 112.401 108.800 0.027 0.000 2.302 126 G HA2 -0.140 3.835 3.960 0.025 0.000 0.264 126 G HA3 -0.140 3.838 3.960 0.030 0.000 0.264 126 G C -3.343 171.569 174.900 0.021 0.000 1.335 126 G CA -0.528 44.587 45.100 0.026 0.000 0.982 126 G HN -0.392 7.912 8.290 0.022 0.000 0.473 127 P HA 0.286 4.716 4.420 0.015 0.000 0.272 127 P C -0.367 176.943 177.300 0.017 0.000 1.240 127 P CA -0.133 62.977 63.100 0.018 0.000 0.791 127 P CB 0.733 32.444 31.700 0.019 0.000 0.978 128 S N -2.473 113.235 115.700 0.013 0.000 3.521 128 S HA -0.355 4.120 4.470 0.009 0.000 0.362 128 S C -0.095 174.511 174.600 0.010 0.000 1.044 128 S CA 0.503 58.709 58.200 0.011 0.000 1.091 128 S CB -0.835 62.372 63.200 0.013 0.000 0.908 128 S HN 0.027 8.344 8.310 0.012 0.000 0.473 129 S N 1.058 116.764 115.700 0.010 0.000 2.642 129 S HA -0.290 4.186 4.470 0.010 0.000 0.308 129 S C 0.772 175.374 174.600 0.003 0.000 1.255 129 S CA 1.957 60.161 58.200 0.007 0.000 1.057 129 S CB 0.283 63.487 63.200 0.006 0.000 0.785 129 S HN -0.147 8.155 8.310 0.010 0.014 0.500 130 G N 0.000 108.801 108.800 0.001 0.000 5.446 130 G HA2 0.000 nan 3.960 nan 0.000 0.244 130 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 130 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 130 G HN 0.000 8.291 8.290 0.001 0.000 0.925