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 2daw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMSA SVKESLQLQL LEMEMLFSMF PNQGEVKLED VNALTNIKRY DATA SEQUENCE LEGTREALPP KIEFVITLQI EEPKVKIDLQ VTMPHSYPYL ALQLFGRSSE DATA SEQUENCE LDRHQQLLLN KGLTSYIGTF DPGELCVCAA IQWLQDNSAS YFLNRKLVSG DATA SEQUENCE PSSG 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N -0.934 114.765 115.700 -0.001 0.000 2.537 2 S HA 0.576 5.048 4.470 0.002 0.000 0.270 2 S C -1.246 173.355 174.600 0.002 0.000 1.142 2 S CA -0.639 57.562 58.200 0.001 0.000 0.870 2 S CB 0.963 64.165 63.200 0.002 0.000 1.112 2 S HN 0.462 8.771 8.310 -0.001 0.000 0.466 3 S N 3.389 119.091 115.700 0.003 0.000 2.739 3 S HA 0.295 4.766 4.470 0.002 0.000 0.306 3 S C 0.661 175.263 174.600 0.004 0.000 1.115 3 S CA -0.635 57.567 58.200 0.003 0.000 0.985 3 S CB 1.020 64.223 63.200 0.004 0.000 1.133 3 S HN 0.170 8.482 8.310 0.004 0.000 0.541 4 G N 1.243 110.045 108.800 0.004 0.000 2.404 4 G HA2 0.013 3.975 3.960 0.004 0.000 0.214 4 G HA3 0.013 3.975 3.960 0.003 0.000 0.214 4 G C -0.515 174.388 174.900 0.005 0.000 1.189 4 G CA 0.463 45.565 45.100 0.004 0.000 0.789 4 G HN 0.244 8.536 8.290 0.003 0.000 0.533 5 S N -0.671 115.032 115.700 0.005 0.000 2.677 5 S HA 0.492 4.966 4.470 0.007 0.000 0.304 5 S C -1.427 173.178 174.600 0.008 0.000 1.108 5 S CA -0.417 57.786 58.200 0.006 0.000 0.944 5 S CB 2.407 65.611 63.200 0.006 0.000 1.127 5 S HN 0.117 8.430 8.310 0.005 0.000 0.511 6 S N 0.839 116.545 115.700 0.009 0.000 2.583 6 S HA 0.094 4.571 4.470 0.011 0.000 0.294 6 S C -0.326 174.282 174.600 0.014 0.000 1.121 6 S CA -0.542 57.664 58.200 0.012 0.000 0.910 6 S CB 1.365 64.572 63.200 0.012 0.000 1.102 6 S HN 0.108 8.424 8.310 0.009 0.000 0.451 7 G N 2.302 111.111 108.800 0.015 0.000 3.048 7 G HA2 0.067 4.037 3.960 0.015 0.000 0.151 7 G HA3 0.067 4.038 3.960 0.017 0.000 0.151 7 G C -0.761 174.153 174.900 0.024 0.000 1.803 7 G CA -0.673 44.437 45.100 0.018 0.000 1.047 7 G HN 0.129 8.428 8.290 0.015 0.000 0.513 8 M N 0.403 120.021 119.600 0.029 0.000 2.181 8 M HA 0.227 4.733 4.480 0.044 0.000 0.323 8 M C -0.956 175.376 176.300 0.053 0.000 1.004 8 M CA 0.120 55.445 55.300 0.043 0.000 0.941 8 M CB -0.061 32.564 32.600 0.042 0.000 1.579 8 M HN 0.055 8.360 8.290 0.027 0.000 0.427 9 S N 4.018 119.755 115.700 0.062 0.000 2.611 9 S HA 0.161 4.674 4.470 0.073 0.000 0.270 9 S C -1.833 172.787 174.600 0.033 0.000 1.131 9 S CA -0.540 57.691 58.200 0.052 0.000 0.826 9 S CB 1.273 64.488 63.200 0.024 0.000 1.095 9 S HN 0.195 8.543 8.310 0.064 0.000 0.461 10 A N 1.102 123.892 122.820 -0.050 0.000 2.435 10 A HA 0.347 4.630 4.320 -0.061 0.000 0.304 10 A C -0.723 176.769 177.584 -0.153 0.000 1.064 10 A CA -0.316 51.629 52.037 -0.153 0.000 0.727 10 A CB 1.981 20.682 19.000 -0.498 0.000 1.284 10 A HN 0.088 8.200 8.150 -0.064 0.000 0.415 11 S N 0.596 116.235 115.700 -0.101 0.000 2.489 11 S HA 0.047 4.501 4.470 -0.027 0.000 0.277 11 S C 1.317 175.883 174.600 -0.057 0.000 1.230 11 S CA -1.166 57.007 58.200 -0.045 0.000 1.053 11 S CB 0.699 63.899 63.200 0.001 0.000 0.955 11 S HN 0.133 8.394 8.310 -0.082 0.000 0.488 12 V N 9.213 129.112 119.914 -0.024 0.000 2.311 12 V HA -0.625 3.442 4.120 -0.089 0.000 0.256 12 V C 1.486 177.568 176.094 -0.021 0.000 1.077 12 V CA 3.692 65.966 62.300 -0.043 0.000 1.067 12 V CB -0.163 31.634 31.823 -0.043 0.000 0.659 12 V HN 0.694 8.886 8.190 0.003 0.000 0.451 13 K N -1.202 119.262 120.400 0.106 0.000 2.030 13 K HA -0.568 3.907 4.320 0.259 0.000 0.222 13 K C 2.151 178.782 176.600 0.053 0.000 1.056 13 K CA 3.650 60.029 56.287 0.152 0.000 0.957 13 K CB -0.599 31.987 32.500 0.144 0.000 0.727 13 K HN -0.275 8.055 8.250 0.157 0.015 0.452 14 E N -1.832 118.378 120.200 0.016 0.000 2.033 14 E HA -0.299 4.072 4.350 0.034 0.000 0.199 14 E C 2.521 179.126 176.600 0.009 0.000 1.011 14 E CA 2.799 59.206 56.400 0.011 0.000 0.815 14 E CB -0.520 29.175 29.700 -0.007 0.000 0.755 14 E HN -0.448 7.915 8.360 0.005 0.000 0.451 15 S N 0.630 116.303 115.700 -0.045 0.000 2.389 15 S HA -0.444 4.046 4.470 0.033 0.000 0.229 15 S C 2.198 176.831 174.600 0.054 0.000 1.048 15 S CA 3.863 62.061 58.200 -0.003 0.000 1.117 15 S CB -0.178 62.995 63.200 -0.045 0.000 1.020 15 S HN -0.744 7.499 8.310 -0.113 0.000 0.430 16 L N 0.220 121.446 121.223 0.006 0.000 2.051 16 L HA -0.512 3.843 4.340 0.025 0.000 0.214 16 L C 1.897 178.792 176.870 0.043 0.000 1.076 16 L CA 3.158 57.997 54.840 -0.001 0.000 0.758 16 L CB -0.458 41.538 42.059 -0.105 0.000 0.890 16 L HN -0.121 8.086 8.230 -0.039 0.000 0.433 17 Q N -0.985 118.843 119.800 0.046 0.000 2.061 17 Q HA -0.327 4.047 4.340 0.056 0.000 0.204 17 Q C 2.847 178.892 176.000 0.074 0.000 0.984 17 Q CA 2.919 58.757 55.803 0.058 0.000 0.846 17 Q CB -0.381 28.390 28.738 0.055 0.000 0.902 17 Q HN -0.493 7.704 8.270 0.036 0.094 0.421 18 L N -3.397 117.879 121.223 0.087 0.000 2.376 18 L HA -0.208 4.186 4.340 0.090 0.000 0.219 18 L C 2.375 179.343 176.870 0.164 0.000 1.133 18 L CA 2.705 57.608 54.840 0.106 0.000 0.816 18 L CB -0.461 41.650 42.059 0.087 0.000 0.933 18 L HN -0.172 8.028 8.230 0.079 0.077 0.449 19 Q N -3.205 116.702 119.800 0.178 0.000 2.389 19 Q HA -0.130 4.578 4.340 0.314 -0.180 0.204 19 Q C 0.961 177.028 176.000 0.112 0.000 0.944 19 Q CA 1.985 57.911 55.803 0.205 0.000 0.908 19 Q CB 0.150 28.997 28.738 0.181 0.000 1.002 19 Q HN -0.679 7.493 8.270 0.139 0.181 0.493 20 L N -3.314 117.960 121.223 0.086 0.000 2.253 20 L HA -0.009 4.358 4.340 0.047 0.000 0.205 20 L C 1.573 178.485 176.870 0.070 0.000 1.078 20 L CA 1.827 56.704 54.840 0.062 0.000 0.805 20 L CB 0.937 43.029 42.059 0.055 0.000 0.963 20 L HN -0.659 7.466 8.230 0.089 0.159 0.459 21 L N -2.881 118.388 121.223 0.078 0.000 2.056 21 L HA -0.256 4.129 4.340 0.074 0.000 0.207 21 L C 1.235 178.153 176.870 0.080 0.000 1.078 21 L CA 3.573 58.459 54.840 0.077 0.000 0.749 21 L CB -0.792 41.311 42.059 0.072 0.000 0.901 21 L HN -0.382 7.898 8.230 0.082 0.000 0.433 22 E N -1.835 118.420 120.200 0.092 0.000 2.267 22 E HA -0.395 4.009 4.350 0.091 0.000 0.197 22 E C 1.732 178.353 176.600 0.035 0.000 0.998 22 E CA 2.324 58.780 56.400 0.093 0.000 0.830 22 E CB -0.785 29.008 29.700 0.156 0.000 0.751 22 E HN -0.534 7.891 8.360 0.108 0.000 0.491 23 M N -1.062 118.538 119.600 0.000 0.000 2.117 23 M HA -0.365 3.915 4.480 -0.333 0.000 0.262 23 M C 1.993 178.314 176.300 0.034 0.000 1.065 23 M CA 1.774 57.002 55.300 -0.120 0.000 1.114 23 M CB -1.162 31.420 32.600 -0.030 0.000 1.361 23 M HN -0.743 7.412 8.290 0.035 0.156 0.408 24 E N -1.166 119.134 120.200 0.167 0.000 2.153 24 E HA -0.315 4.267 4.350 0.387 0.000 0.194 24 E C 2.840 179.539 176.600 0.165 0.000 0.988 24 E CA 2.541 59.078 56.400 0.228 0.000 0.811 24 E CB -0.506 29.278 29.700 0.139 0.000 0.746 24 E HN -0.455 7.979 8.360 0.123 0.000 0.466 25 M N -1.146 118.509 119.600 0.092 0.000 2.156 25 M HA -0.259 4.260 4.480 0.065 0.000 0.264 25 M C 2.321 178.646 176.300 0.041 0.000 1.067 25 M CA 3.644 58.982 55.300 0.063 0.000 1.131 25 M CB 0.208 32.841 32.600 0.054 0.000 1.368 25 M HN -0.826 7.390 8.290 0.078 0.120 0.416 26 L N -0.339 120.892 121.223 0.013 0.000 2.046 26 L HA -0.414 3.955 4.340 0.048 0.000 0.208 26 L C 2.576 179.514 176.870 0.113 0.000 1.077 26 L CA 3.177 58.038 54.840 0.036 0.000 0.747 26 L CB -0.383 41.663 42.059 -0.021 0.000 0.896 26 L HN -0.006 8.219 8.230 -0.009 0.000 0.432 27 F N -3.556 116.478 119.950 0.140 0.000 2.161 27 F HA -0.385 4.258 4.527 0.194 0.000 0.300 27 F C 1.680 177.537 175.800 0.095 0.000 1.089 27 F CA 2.940 61.017 58.000 0.128 0.000 1.282 27 F CB -0.686 38.345 39.000 0.052 0.000 1.010 27 F HN -0.079 8.186 8.300 -0.058 0.000 0.485 28 S N -2.045 113.784 115.700 0.214 0.000 2.355 28 S HA -0.303 4.236 4.470 0.116 0.000 0.222 28 S C 1.752 176.359 174.600 0.011 0.000 1.031 28 S CA 2.405 60.665 58.200 0.101 0.000 0.993 28 S CB 0.003 63.242 63.200 0.063 0.000 0.859 28 S HN -0.751 7.574 8.310 0.203 0.107 0.453 29 M N -0.543 118.991 119.600 -0.110 0.000 2.549 29 M HA -0.216 4.129 4.480 -0.224 0.000 0.260 29 M C -0.766 175.224 176.300 -0.516 0.000 1.076 29 M CA 2.324 57.413 55.300 -0.351 0.000 1.090 29 M CB 1.154 33.430 32.600 -0.540 0.000 1.418 29 M HN -0.752 7.492 8.290 -0.077 0.000 0.486 30 F N -2.650 117.349 119.950 0.081 0.000 2.564 30 F HA 0.359 4.927 4.527 0.068 0.000 0.368 30 F C -1.590 174.273 175.800 0.104 0.000 1.127 30 F CA -3.646 54.405 58.000 0.086 0.000 1.170 30 F CB 0.040 39.092 39.000 0.087 0.000 1.397 30 F HN -1.004 7.147 8.300 0.080 0.197 0.493 31 P HA -0.084 4.417 4.420 0.134 0.000 0.219 31 P C -0.678 176.706 177.300 0.141 0.000 1.150 31 P CA 0.718 63.905 63.100 0.146 0.000 0.814 31 P CB 0.513 32.268 31.700 0.092 0.000 0.787 32 N N -0.411 118.385 118.700 0.160 0.000 2.492 32 N HA -0.033 4.760 4.740 0.087 0.000 0.262 32 N C 1.093 176.671 175.510 0.114 0.000 1.202 32 N CA 0.347 53.467 53.050 0.117 0.000 0.926 32 N CB 0.417 38.968 38.487 0.107 0.000 1.078 32 N HN -0.269 8.209 8.380 0.198 0.021 0.454 33 Q N 1.221 121.068 119.800 0.077 0.000 2.230 33 Q HA -0.180 4.213 4.340 0.089 0.000 0.202 33 Q C 1.743 177.777 176.000 0.056 0.000 0.963 33 Q CA 1.917 57.761 55.803 0.067 0.000 0.866 33 Q CB -0.067 28.695 28.738 0.039 0.000 0.931 33 Q HN 0.464 8.771 8.270 0.062 0.000 0.452 34 G N -0.330 108.495 108.800 0.041 0.000 3.530 34 G HA2 0.091 4.064 3.960 0.022 0.000 0.269 34 G HA3 0.091 4.062 3.960 0.020 0.000 0.269 34 G C -0.902 173.997 174.900 -0.002 0.000 1.314 34 G CA -0.338 44.775 45.100 0.022 0.000 1.441 34 G HN -0.063 8.231 8.290 0.045 0.023 0.595 35 E N -1.373 118.817 120.200 -0.016 0.000 2.329 35 E HA 0.259 4.526 4.350 -0.138 0.000 0.189 35 E C -0.138 176.353 176.600 -0.182 0.000 0.997 35 E CA 0.691 57.008 56.400 -0.139 0.000 1.062 35 E CB 1.171 30.760 29.700 -0.185 0.000 1.260 35 E HN -0.744 7.524 8.360 0.024 0.106 0.490 36 V N 1.148 120.982 119.914 -0.133 0.000 2.405 36 V HA -0.047 4.177 4.120 -0.052 -0.136 0.264 36 V C -0.430 175.695 176.094 0.051 0.000 1.048 36 V CA -0.461 61.807 62.300 -0.054 0.000 0.966 36 V CB -1.469 30.284 31.823 -0.118 0.000 1.015 36 V HN 0.143 8.296 8.190 -0.062 0.000 0.477 37 K N 9.382 129.831 120.400 0.082 0.000 2.299 37 K HA 0.226 4.589 4.320 0.071 0.000 0.268 37 K C -1.265 175.411 176.600 0.127 0.000 1.075 37 K CA -1.229 55.108 56.287 0.084 0.000 0.936 37 K CB 0.743 33.276 32.500 0.054 0.000 1.228 37 K HN -0.069 8.239 8.250 0.096 0.000 0.454 38 L N 6.701 127.979 121.223 0.091 0.000 2.281 38 L HA 0.006 4.430 4.340 0.141 0.000 0.285 38 L C 0.622 177.535 176.870 0.071 0.000 1.074 38 L CA -0.389 54.500 54.840 0.081 0.000 0.817 38 L CB 0.520 42.596 42.059 0.028 0.000 1.168 38 L HN 0.584 8.862 8.230 0.081 0.000 0.434 39 E N 4.109 124.357 120.200 0.080 0.000 2.208 39 E HA -0.390 3.988 4.350 0.047 0.000 0.202 39 E C -0.415 176.209 176.600 0.039 0.000 1.014 39 E CA 2.478 58.910 56.400 0.053 0.000 0.819 39 E CB 0.307 30.037 29.700 0.050 0.000 0.735 39 E HN 0.245 8.673 8.360 0.113 0.000 0.469 40 D N -4.590 115.833 120.400 0.038 0.000 2.861 40 D HA 0.108 4.762 4.640 0.024 0.000 0.216 40 D C 0.330 176.646 176.300 0.025 0.000 1.323 40 D CA -0.583 53.434 54.000 0.027 0.000 0.917 40 D CB 1.188 42.002 40.800 0.023 0.000 1.582 40 D HN -0.770 7.601 8.370 0.045 0.027 0.576 41 V N 1.158 121.084 119.914 0.021 0.000 2.867 41 V HA -0.164 3.973 4.120 0.029 0.000 0.260 41 V C 0.244 176.345 176.094 0.013 0.000 1.099 41 V CA 2.044 64.355 62.300 0.017 0.000 1.122 41 V CB 0.069 31.895 31.823 0.004 0.000 0.708 41 V HN 0.330 8.531 8.190 0.018 0.000 0.490 42 N N -1.706 117.001 118.700 0.012 0.000 2.322 42 N HA -0.073 4.672 4.740 0.009 0.000 0.194 42 N C -0.160 175.358 175.510 0.013 0.000 1.126 42 N CA 0.899 53.955 53.050 0.011 0.000 0.845 42 N CB 0.122 38.615 38.487 0.009 0.000 0.976 42 N HN -0.765 7.769 8.380 0.013 -0.146 0.475 43 A N 0.289 123.118 122.820 0.016 0.000 2.015 43 A HA -0.124 4.205 4.320 0.014 0.000 0.219 43 A C 0.822 178.413 177.584 0.011 0.000 1.163 43 A CA 2.602 54.648 52.037 0.015 0.000 0.646 43 A CB -0.311 18.703 19.000 0.022 0.000 0.806 43 A HN -0.041 7.921 8.150 0.018 0.199 0.448 44 L N -5.180 116.051 121.223 0.014 0.000 2.162 44 L HA -0.184 4.163 4.340 0.013 0.000 0.205 44 L C 1.855 178.736 176.870 0.019 0.000 1.086 44 L CA 1.823 56.673 54.840 0.017 0.000 0.778 44 L CB -0.213 41.864 42.059 0.029 0.000 0.928 44 L HN -0.548 7.664 8.230 0.017 0.028 0.446 45 T N 2.100 116.664 114.554 0.017 0.000 2.614 45 T HA -0.460 3.903 4.350 0.020 0.000 0.263 45 T C 1.827 176.541 174.700 0.023 0.000 1.055 45 T CA 5.574 67.685 62.100 0.018 0.000 1.162 45 T CB -0.297 68.579 68.868 0.013 0.000 0.863 45 T HN -0.254 7.995 8.240 0.015 0.000 0.414 46 N N 0.586 119.297 118.700 0.019 0.000 2.144 46 N HA -0.366 4.390 4.740 0.028 0.000 0.195 46 N C 2.168 177.700 175.510 0.036 0.000 1.006 46 N CA 3.376 56.440 53.050 0.024 0.000 0.880 46 N CB -0.133 38.363 38.487 0.014 0.000 1.018 46 N HN -0.579 7.810 8.380 0.015 0.000 0.443 47 I N 0.174 120.755 120.570 0.019 0.000 2.133 47 I HA -0.538 3.629 4.170 -0.006 0.000 0.238 47 I C 1.430 177.591 176.117 0.074 0.000 1.074 47 I CA 3.758 65.067 61.300 0.014 0.000 1.342 47 I CB -0.185 37.800 38.000 -0.025 0.000 1.053 47 I HN -0.687 7.506 8.210 0.010 0.023 0.404 48 K N -1.695 118.738 120.400 0.055 0.000 2.242 48 K HA -0.465 3.896 4.320 0.068 0.000 0.206 48 K C 2.793 179.436 176.600 0.072 0.000 1.045 48 K CA 3.369 59.692 56.287 0.061 0.000 0.930 48 K CB -0.565 31.959 32.500 0.040 0.000 0.726 48 K HN -0.539 7.733 8.250 0.037 0.000 0.462 49 R N -2.792 117.751 120.500 0.072 0.000 2.093 49 R HA -0.231 4.132 4.340 0.038 0.000 0.224 49 R C 2.182 178.531 176.300 0.082 0.000 1.101 49 R CA 2.805 58.941 56.100 0.060 0.000 0.979 49 R CB -0.031 30.297 30.300 0.046 0.000 0.877 49 R HN -0.483 7.685 8.270 0.067 0.141 0.441 50 Y N 2.025 122.312 120.300 -0.022 0.000 2.274 50 Y HA -0.274 4.260 4.550 -0.027 0.000 0.290 50 Y C 1.408 177.294 175.900 -0.023 0.000 1.145 50 Y CA 2.221 60.304 58.100 -0.029 0.000 1.203 50 Y CB -0.463 37.969 38.460 -0.046 0.000 0.984 50 Y HN -0.075 8.227 8.280 0.219 0.110 0.533 51 L N -3.520 117.859 121.223 0.260 0.000 2.131 51 L HA -0.402 4.073 4.340 0.226 0.000 0.210 51 L C 0.997 177.862 176.870 -0.009 0.000 1.092 51 L CA 2.442 57.373 54.840 0.151 0.000 0.759 51 L CB -0.304 41.836 42.059 0.135 0.000 0.903 51 L HN -0.567 7.802 8.230 0.268 0.021 0.435 52 E N -4.562 115.625 120.200 -0.022 0.000 2.152 52 E HA -0.133 4.200 4.350 -0.029 0.000 0.192 52 E C 1.152 177.696 176.600 -0.095 0.000 0.983 52 E CA 0.447 56.821 56.400 -0.043 0.000 0.818 52 E CB 0.400 30.086 29.700 -0.023 0.000 0.758 52 E HN -0.600 7.637 8.360 0.010 0.129 0.467 53 G N -1.981 106.718 108.800 -0.169 0.000 2.194 53 G HA2 -0.230 3.520 3.960 -0.350 0.000 0.236 53 G HA3 -0.230 3.629 3.960 -0.168 0.000 0.236 53 G C 0.304 175.117 174.900 -0.146 0.000 0.987 53 G CA 0.426 45.397 45.100 -0.214 0.000 0.635 53 G HN -0.578 7.470 8.290 -0.182 0.133 0.520 54 T N 0.863 115.360 114.554 -0.095 0.000 2.821 54 T HA -0.258 4.059 4.350 -0.055 0.000 0.267 54 T C 0.407 175.074 174.700 -0.054 0.000 1.046 54 T CA 2.099 64.164 62.100 -0.059 0.000 1.139 54 T CB 0.445 69.293 68.868 -0.033 0.000 0.871 54 T HN -0.054 8.065 8.240 -0.084 0.071 0.454 55 R N 2.012 122.479 120.500 -0.056 0.000 2.280 55 R HA 0.171 4.501 4.340 -0.016 0.000 0.326 55 R C 0.173 176.445 176.300 -0.046 0.000 1.080 55 R CA -0.917 55.169 56.100 -0.024 0.000 1.002 55 R CB 0.116 30.431 30.300 0.025 0.000 1.136 55 R HN -0.360 7.854 8.270 -0.070 0.014 0.509 56 E N 5.951 126.123 120.200 -0.047 0.000 2.153 56 E HA -0.302 3.981 4.350 -0.113 0.000 0.194 56 E C -0.679 175.936 176.600 0.025 0.000 0.988 56 E CA 1.615 57.987 56.400 -0.047 0.000 0.811 56 E CB 0.201 29.881 29.700 -0.034 0.000 0.746 56 E HN 0.195 8.533 8.360 -0.037 0.000 0.466 57 A N -0.286 122.559 122.820 0.042 0.000 2.492 57 A HA -0.083 4.270 4.320 0.054 0.000 0.254 57 A C -0.439 177.210 177.584 0.109 0.000 1.091 57 A CA -0.038 52.036 52.037 0.061 0.000 0.768 57 A CB 0.383 19.406 19.000 0.038 0.000 1.028 57 A HN -0.216 7.924 8.150 0.023 0.024 0.498 58 L N 3.714 124.991 121.223 0.089 0.000 2.534 58 L HA 0.095 4.497 4.340 0.103 0.000 0.271 58 L C -0.774 176.057 176.870 -0.066 0.000 1.178 58 L CA -1.738 53.110 54.840 0.014 0.000 0.907 58 L CB -0.413 41.611 42.059 -0.058 0.000 1.164 58 L HN 0.218 8.492 8.230 0.073 0.000 0.482 59 P HA 0.290 4.691 4.420 -0.032 0.000 0.272 59 P C -2.481 174.736 177.300 -0.139 0.000 1.240 59 P CA -1.936 61.106 63.100 -0.097 0.000 0.791 59 P CB -0.655 30.993 31.700 -0.087 0.000 0.978 60 P HA 0.042 4.493 4.420 0.050 0.000 0.271 60 P C -0.305 177.005 177.300 0.017 0.000 1.220 60 P CA -0.382 62.724 63.100 0.009 0.000 0.768 60 P CB 0.554 32.267 31.700 0.021 0.000 0.848 61 K N 1.196 121.661 120.400 0.108 0.000 2.229 61 K HA -0.180 4.199 4.320 0.099 0.000 0.250 61 K C 0.358 177.002 176.600 0.074 0.000 1.016 61 K CA 0.320 56.683 56.287 0.125 0.000 0.866 61 K CB 0.442 33.054 32.500 0.188 0.000 1.028 61 K HN 0.017 8.385 8.250 0.197 0.000 0.514 62 I N 1.039 121.655 120.570 0.076 0.000 2.256 62 I HA 0.017 4.239 4.170 0.088 0.000 0.294 62 I C -1.737 174.500 176.117 0.200 0.000 1.127 62 I CA -0.351 61.014 61.300 0.107 0.000 1.247 62 I CB -0.572 37.478 38.000 0.083 0.000 1.460 62 I HN 0.026 8.281 8.210 0.075 0.000 0.511 63 E N 8.566 128.881 120.200 0.191 0.000 2.171 63 E HA 0.452 4.947 4.350 0.062 -0.108 0.271 63 E C -1.362 175.414 176.600 0.294 0.000 0.916 63 E CA -1.544 54.946 56.400 0.150 0.000 0.774 63 E CB 2.829 32.546 29.700 0.028 0.000 1.128 63 E HN -0.239 8.206 8.360 0.141 0.000 0.403 64 F N 1.145 121.054 119.950 -0.068 0.000 2.831 64 F HA 0.648 5.207 4.527 -0.045 -0.059 0.318 64 F C -2.864 172.896 175.800 -0.067 0.000 1.174 64 F CA -1.923 56.040 58.000 -0.062 0.000 0.918 64 F CB 2.003 40.958 39.000 -0.075 0.000 1.364 64 F HN 0.219 8.313 8.300 -0.343 0.000 0.475 65 V N -1.142 118.780 119.914 0.013 0.000 2.487 65 V HA 0.477 4.620 4.120 -0.209 -0.149 0.298 65 V C -1.214 174.843 176.094 -0.061 0.000 1.028 65 V CA -0.880 61.364 62.300 -0.092 0.000 0.860 65 V CB 2.061 33.863 31.823 -0.035 0.000 0.991 65 V HN -0.269 8.025 8.190 0.174 0.000 0.427 66 I N 8.062 128.544 120.570 -0.146 0.000 2.354 66 I HA 0.294 4.322 4.170 -0.237 0.000 0.292 66 I C -0.664 175.351 176.117 -0.170 0.000 0.989 66 I CA -1.492 59.689 61.300 -0.199 0.000 1.188 66 I CB 2.524 40.404 38.000 -0.201 0.000 1.342 66 I HN 0.966 9.058 8.210 -0.196 0.000 0.457 67 T N 9.542 123.972 114.554 -0.207 0.000 2.780 67 T HA 0.051 4.362 4.350 -0.065 0.000 0.294 67 T C -0.765 173.903 174.700 -0.053 0.000 0.949 67 T CA 1.023 63.060 62.100 -0.105 0.000 1.074 67 T CB 0.723 69.545 68.868 -0.078 0.000 0.910 67 T HN 0.171 8.231 8.240 -0.301 0.000 0.501 68 L N 6.331 127.558 121.223 0.007 0.000 2.312 68 L HA 0.091 4.507 4.340 0.127 0.000 0.287 68 L C -0.487 176.414 176.870 0.050 0.000 1.091 68 L CA -1.178 53.700 54.840 0.064 0.000 0.846 68 L CB -1.290 40.804 42.059 0.058 0.000 1.219 68 L HN 0.074 8.301 8.230 -0.004 0.000 0.439 69 Q N 5.778 125.628 119.800 0.084 0.000 3.004 69 Q HA -0.103 4.254 4.340 0.029 0.000 0.256 69 Q C -1.116 174.899 176.000 0.026 0.000 1.387 69 Q CA -1.276 54.560 55.803 0.054 0.000 0.962 69 Q CB -1.842 26.946 28.738 0.084 0.000 1.676 69 Q HN 0.171 8.529 8.270 0.147 0.000 0.568 70 I N 4.309 124.872 120.570 -0.012 0.000 2.742 70 I HA -0.236 3.914 4.170 -0.034 0.000 0.287 70 I C 1.141 177.225 176.117 -0.055 0.000 1.186 70 I CA -0.274 60.996 61.300 -0.051 0.000 1.417 70 I CB -0.849 37.079 38.000 -0.120 0.000 1.377 70 I HN -0.183 7.973 8.210 -0.016 0.044 0.556 71 E N 6.614 126.787 120.200 -0.045 0.000 2.106 71 E HA -0.286 4.047 4.350 -0.029 0.000 0.192 71 E C -0.050 176.514 176.600 -0.061 0.000 0.984 71 E CA 2.588 58.963 56.400 -0.041 0.000 0.806 71 E CB 0.568 30.249 29.700 -0.031 0.000 0.750 71 E HN 0.423 8.759 8.360 -0.039 0.000 0.458 72 E N -2.509 117.639 120.200 -0.085 0.000 2.406 72 E HA 0.124 4.525 4.350 -0.105 -0.115 0.297 72 E C -2.770 173.744 176.600 -0.144 0.000 0.917 72 E CA -2.467 53.872 56.400 -0.101 0.000 0.795 72 E CB 1.365 31.023 29.700 -0.071 0.000 1.285 72 E HN -0.641 7.666 8.360 -0.089 0.000 0.400 73 P HA 0.076 4.423 4.420 -0.123 0.000 0.271 73 P C -1.106 176.080 177.300 -0.191 0.000 1.220 73 P CA -0.247 62.739 63.100 -0.190 0.000 0.768 73 P CB 1.084 32.640 31.700 -0.240 0.000 0.848 74 K N 3.886 124.217 120.400 -0.115 0.000 2.161 74 K HA -0.237 4.280 4.320 -0.081 -0.245 0.260 74 K C -0.365 176.177 176.600 -0.096 0.000 1.158 74 K CA 0.826 57.062 56.287 -0.086 0.000 1.172 74 K CB -0.820 31.650 32.500 -0.050 0.000 0.917 74 K HN 0.199 8.395 8.250 -0.090 0.000 0.410 75 V N -0.779 119.060 119.914 -0.125 0.000 3.167 75 V HA 0.452 4.539 4.120 -0.056 0.000 0.310 75 V C -2.424 173.635 176.094 -0.058 0.000 1.207 75 V CA -3.578 58.660 62.300 -0.103 0.000 1.059 75 V CB 4.144 35.843 31.823 -0.206 0.000 1.079 75 V HN -0.213 7.895 8.190 -0.136 0.000 0.446 76 K N 0.439 120.831 120.400 -0.013 0.000 2.345 76 K HA 0.408 4.894 4.320 -0.004 -0.169 0.255 76 K C -0.818 175.797 176.600 0.026 0.000 0.934 76 K CA -1.316 54.973 56.287 0.004 0.000 0.801 76 K CB 2.183 34.687 32.500 0.008 0.000 1.137 76 K HN 0.104 8.358 8.250 0.007 0.000 0.424 77 I N 6.947 127.528 120.570 0.019 0.000 2.448 77 I HA 0.102 4.288 4.170 0.026 0.000 0.281 77 I C -1.599 174.513 176.117 -0.009 0.000 1.027 77 I CA -0.709 60.603 61.300 0.019 0.000 1.111 77 I CB 2.488 40.512 38.000 0.039 0.000 1.236 77 I HN -0.061 8.155 8.210 0.010 0.000 0.452 78 D N 8.629 129.018 120.400 -0.019 0.000 2.382 78 D HA 0.013 4.636 4.640 -0.028 0.000 0.259 78 D C -1.603 174.672 176.300 -0.042 0.000 1.224 78 D CA 1.051 55.036 54.000 -0.025 0.000 0.894 78 D CB 0.531 41.328 40.800 -0.005 0.000 1.127 78 D HN -0.003 8.359 8.370 -0.014 0.000 0.487 79 L N 6.202 127.395 121.223 -0.049 0.000 2.276 79 L HA 0.601 5.120 4.340 -0.058 -0.214 0.286 79 L C -2.219 174.599 176.870 -0.086 0.000 1.024 79 L CA -1.444 53.360 54.840 -0.060 0.000 0.826 79 L CB 2.631 44.658 42.059 -0.053 0.000 1.211 79 L HN 0.287 8.484 8.230 -0.056 0.000 0.422 80 Q N 6.986 126.766 119.800 -0.033 0.000 2.406 80 Q HA 0.112 4.374 4.340 -0.130 0.000 0.242 80 Q C -1.452 174.449 176.000 -0.164 0.000 1.036 80 Q CA -0.581 55.178 55.803 -0.073 0.000 0.904 80 Q CB 0.315 29.077 28.738 0.039 0.000 1.244 80 Q HN 0.575 8.761 8.270 0.034 0.104 0.478 81 V N 6.688 126.384 119.914 -0.363 0.000 2.481 81 V HA 0.165 4.105 4.120 -0.300 0.000 0.286 81 V C -1.848 173.977 176.094 -0.448 0.000 1.042 81 V CA -1.485 60.540 62.300 -0.458 0.000 0.928 81 V CB 3.084 34.480 31.823 -0.713 0.000 0.986 81 V HN 0.027 7.940 8.190 -0.462 0.000 0.462 82 T N 10.861 125.229 114.554 -0.311 0.000 2.985 82 T HA 0.289 4.512 4.350 -0.212 0.000 0.315 82 T C -1.814 172.740 174.700 -0.244 0.000 1.001 82 T CA -0.550 61.413 62.100 -0.228 0.000 1.016 82 T CB 1.165 69.941 68.868 -0.152 0.000 0.993 82 T HN -0.032 8.043 8.240 -0.276 0.000 0.454 83 M N 6.212 125.657 119.600 -0.259 0.000 2.055 83 M HA 0.514 4.745 4.480 -0.415 0.000 0.346 83 M C -2.569 173.671 176.300 -0.101 0.000 1.074 83 M CA -2.667 52.421 55.300 -0.354 0.000 1.009 83 M CB 0.426 32.637 32.600 -0.649 0.000 1.423 83 M HN -0.213 7.967 8.290 -0.183 0.000 0.410 84 P HA 0.029 4.405 4.420 -0.073 0.000 0.288 84 P C -1.122 176.241 177.300 0.104 0.000 1.291 84 P CA -0.515 62.556 63.100 -0.049 0.000 0.766 84 P CB 0.984 32.604 31.700 -0.133 0.000 1.242 85 H N -4.842 114.225 119.070 -0.005 0.000 2.556 85 H HA -0.064 4.469 4.556 -0.039 0.000 0.268 85 H C -0.302 175.022 175.328 -0.006 0.000 0.996 85 H CA 1.153 57.183 56.048 -0.031 0.000 1.157 85 H CB 0.022 29.739 29.762 -0.075 0.000 1.355 85 H HN 0.185 8.146 8.280 -0.531 0.000 0.597 86 S N -2.443 113.324 115.700 0.111 0.000 2.541 86 S HA -0.092 4.403 4.470 0.041 0.000 0.219 86 S C -0.704 174.009 174.600 0.188 0.000 1.025 86 S CA 0.477 58.736 58.200 0.098 0.000 0.917 86 S CB 1.054 64.299 63.200 0.074 0.000 0.859 86 S HN -0.429 7.823 8.310 0.080 0.106 0.584 87 Y N 3.554 123.893 120.300 0.065 0.000 3.053 87 Y HA -0.267 4.607 4.550 0.101 -0.263 0.346 87 Y C -1.638 174.338 175.900 0.128 0.000 1.279 87 Y CA -0.194 57.957 58.100 0.085 0.000 1.513 87 Y CB 0.242 38.722 38.460 0.033 0.000 1.295 87 Y HN -0.461 7.978 8.280 0.265 0.000 0.642 88 P HA -0.185 3.418 4.420 -1.363 0.000 0.223 88 P C -0.189 177.016 177.300 -0.159 0.000 1.151 88 P CA 1.285 63.841 63.100 -0.907 0.000 0.787 88 P CB 0.639 31.838 31.700 -0.834 0.000 0.788 89 Y N -1.029 119.171 120.300 -0.167 0.000 2.144 89 Y HA -0.392 4.116 4.550 -0.070 0.000 0.277 89 Y C 0.555 176.436 175.900 -0.031 0.000 1.229 89 Y CA 2.399 60.458 58.100 -0.068 0.000 1.144 89 Y CB -0.696 37.746 38.460 -0.030 0.000 0.953 89 Y HN -0.502 7.959 8.280 0.358 0.034 0.515 90 L N -4.033 117.288 121.223 0.164 0.000 2.344 90 L HA 0.156 4.544 4.340 0.080 0.000 0.272 90 L C -1.153 175.774 176.870 0.095 0.000 1.035 90 L CA -1.551 53.353 54.840 0.107 0.000 0.807 90 L CB 1.978 44.096 42.059 0.099 0.000 1.237 90 L HN -0.762 7.564 8.230 0.202 0.025 0.442 91 A N 3.104 125.956 122.820 0.052 0.000 2.475 91 A HA -0.064 4.276 4.320 0.034 0.000 0.293 91 A C -0.069 177.539 177.584 0.040 0.000 1.252 91 A CA -0.533 51.524 52.037 0.034 0.000 0.920 91 A CB -0.877 18.123 19.000 0.001 0.000 1.125 91 A HN 0.114 8.287 8.150 0.038 0.000 0.528 92 L N 1.656 122.930 121.223 0.085 0.000 2.428 92 L HA -0.110 4.238 4.340 0.013 0.000 0.266 92 L C -0.408 176.438 176.870 -0.039 0.000 1.269 92 L CA 0.656 55.508 54.840 0.019 0.000 0.821 92 L CB 0.278 42.323 42.059 -0.023 0.000 1.095 92 L HN -0.349 7.975 8.230 0.157 0.000 0.559 93 Q N -0.897 118.857 119.800 -0.076 0.000 2.330 93 Q HA 0.326 4.636 4.340 -0.050 0.000 0.269 93 Q C -1.796 174.158 176.000 -0.077 0.000 1.022 93 Q CA -0.670 55.093 55.803 -0.067 0.000 0.796 93 Q CB 2.370 31.067 28.738 -0.068 0.000 1.271 93 Q HN -0.324 7.883 8.270 -0.105 0.000 0.450 94 L N 4.022 125.220 121.223 -0.041 0.000 2.341 94 L HA 0.806 5.366 4.340 -0.055 -0.253 0.267 94 L C -0.792 176.141 176.870 0.104 0.000 1.009 94 L CA -1.767 53.059 54.840 -0.023 0.000 0.819 94 L CB 3.780 45.802 42.059 -0.061 0.000 1.323 94 L HN 0.239 8.451 8.230 -0.030 0.000 0.425 95 F N 2.715 122.605 119.950 -0.100 0.000 2.612 95 F HA 0.301 4.946 4.527 -0.073 -0.163 0.332 95 F C -1.371 174.390 175.800 -0.065 0.000 1.167 95 F CA -1.167 56.786 58.000 -0.079 0.000 0.970 95 F CB 3.695 42.649 39.000 -0.077 0.000 1.234 95 F HN -0.166 8.186 8.300 0.086 0.000 0.453 96 G N 6.799 115.326 108.800 -0.455 0.000 2.468 96 G HA2 0.544 4.542 3.960 -0.242 0.000 0.315 96 G HA3 0.544 4.367 3.960 -0.227 0.000 0.315 96 G C -2.707 171.877 174.900 -0.528 0.000 1.203 96 G CA -0.506 44.376 45.100 -0.363 0.000 0.962 96 G HN -0.189 8.040 8.290 -0.451 -0.209 0.476 97 R N 1.642 121.888 120.500 -0.422 0.000 2.651 97 R HA 0.491 4.638 4.340 -0.321 0.000 0.278 97 R C -2.219 174.002 176.300 -0.131 0.000 1.010 97 R CA -2.115 53.785 56.100 -0.334 0.000 0.896 97 R CB 2.950 32.999 30.300 -0.418 0.000 1.211 97 R HN -0.482 7.609 8.270 -0.297 0.000 0.456 98 S N 1.481 117.135 115.700 -0.076 0.000 2.546 98 S HA 0.370 4.842 4.470 0.004 0.000 0.274 98 S C -0.195 174.407 174.600 0.005 0.000 1.121 98 S CA -2.103 56.099 58.200 0.003 0.000 0.887 98 S CB 2.528 65.786 63.200 0.096 0.000 1.094 98 S HN 0.166 8.410 8.310 -0.110 0.000 0.474 99 S N 4.295 120.010 115.700 0.025 0.000 2.372 99 S HA -0.251 4.226 4.470 0.011 0.000 0.227 99 S C 1.461 176.074 174.600 0.021 0.000 1.044 99 S CA 2.502 60.715 58.200 0.022 0.000 1.050 99 S CB -0.089 63.129 63.200 0.030 0.000 0.901 99 S HN 0.406 8.735 8.310 0.032 0.000 0.447 100 E N -0.052 120.184 120.200 0.060 0.000 2.007 100 E HA -0.140 4.240 4.350 0.051 0.000 0.194 100 E C 0.777 177.339 176.600 -0.062 0.000 0.999 100 E CA 0.430 56.869 56.400 0.065 0.000 0.811 100 E CB 0.102 29.948 29.700 0.243 0.000 0.762 100 E HN -0.606 7.805 8.360 0.093 0.004 0.450 101 L N 0.193 121.319 121.223 -0.162 0.000 2.557 101 L HA -0.289 3.703 4.340 -0.581 0.000 0.308 101 L C -0.564 176.193 176.870 -0.189 0.000 1.283 101 L CA 0.682 55.318 54.840 -0.341 0.000 0.847 101 L CB 0.448 42.320 42.059 -0.311 0.000 1.088 101 L HN -0.336 7.874 8.230 -0.034 0.000 0.537 102 D N -1.375 118.914 120.400 -0.185 0.000 2.506 102 D HA 0.226 4.824 4.640 -0.070 0.000 0.254 102 D C 0.788 177.041 176.300 -0.077 0.000 1.089 102 D CA -0.877 53.068 54.000 -0.092 0.000 1.050 102 D CB 2.189 42.959 40.800 -0.050 0.000 1.221 102 D HN -0.183 8.038 8.370 -0.248 0.000 0.589 103 R N 0.873 121.359 120.500 -0.024 0.000 2.082 103 R HA -0.342 3.983 4.340 -0.026 0.000 0.234 103 R C 1.685 177.984 176.300 -0.001 0.000 1.136 103 R CA 4.463 60.559 56.100 -0.007 0.000 0.935 103 R CB -0.298 30.015 30.300 0.023 0.000 0.842 103 R HN 0.462 8.726 8.270 -0.009 0.000 0.430 104 H N -1.086 117.956 119.070 -0.047 0.000 2.319 104 H HA -0.178 4.363 4.556 -0.025 0.000 0.299 104 H C 2.090 177.386 175.328 -0.053 0.000 1.092 104 H CA 3.729 59.755 56.048 -0.037 0.000 1.302 104 H CB -0.699 29.047 29.762 -0.026 0.000 1.373 104 H HN 0.263 8.626 8.280 0.139 0.000 0.497 105 Q N -2.661 117.002 119.800 -0.229 0.000 1.985 105 Q HA -0.436 3.680 4.340 -0.374 0.000 0.207 105 Q C 2.587 178.390 176.000 -0.328 0.000 0.996 105 Q CA 3.367 58.987 55.803 -0.304 0.000 0.851 105 Q CB -0.825 27.767 28.738 -0.243 0.000 0.921 105 Q HN 0.174 8.422 8.270 -0.036 0.000 0.418 106 Q N -0.326 119.311 119.800 -0.270 0.000 2.028 106 Q HA -0.453 3.697 4.340 -0.318 0.000 0.213 106 Q C 2.696 178.542 176.000 -0.257 0.000 1.017 106 Q CA 3.257 58.896 55.803 -0.274 0.000 0.875 106 Q CB -0.136 28.467 28.738 -0.224 0.000 0.962 106 Q HN -0.063 8.072 8.270 -0.225 0.000 0.413 107 L N -2.239 118.871 121.223 -0.189 0.000 2.011 107 L HA -0.448 3.838 4.340 -0.089 0.000 0.225 107 L C 2.057 178.835 176.870 -0.154 0.000 1.084 107 L CA 3.158 57.918 54.840 -0.134 0.000 0.791 107 L CB -0.542 41.462 42.059 -0.092 0.000 0.898 107 L HN -0.522 7.611 8.230 -0.163 0.000 0.440 108 L N -3.162 117.930 121.223 -0.218 0.000 1.990 108 L HA -0.483 3.842 4.340 -0.025 0.000 0.213 108 L C 2.418 179.163 176.870 -0.208 0.000 1.072 108 L CA 2.848 57.615 54.840 -0.121 0.000 0.755 108 L CB -0.657 41.365 42.059 -0.062 0.000 0.889 108 L HN -0.768 7.278 8.230 -0.307 0.000 0.432 109 L N -1.126 119.731 121.223 -0.610 0.000 1.943 109 L HA -0.503 2.949 4.340 -1.480 0.000 0.215 109 L C 1.734 178.469 176.870 -0.225 0.000 1.074 109 L CA 3.845 58.193 54.840 -0.819 0.000 0.759 109 L CB -0.224 41.384 42.059 -0.752 0.000 0.888 109 L HN -0.148 7.680 8.230 -0.562 0.065 0.433 110 N N -1.637 116.944 118.700 -0.198 0.000 2.036 110 N HA -0.531 4.147 4.740 -0.103 0.000 0.199 110 N C 2.102 177.576 175.510 -0.061 0.000 1.036 110 N CA 3.726 56.708 53.050 -0.112 0.000 0.870 110 N CB -0.237 38.188 38.487 -0.104 0.000 1.055 110 N HN -0.073 8.151 8.380 -0.260 0.000 0.436 111 K N 0.880 121.257 120.400 -0.038 0.000 2.015 111 K HA -0.347 3.969 4.320 -0.006 0.000 0.216 111 K C 2.380 179.001 176.600 0.035 0.000 1.052 111 K CA 3.308 59.597 56.287 0.003 0.000 0.937 111 K CB -0.131 32.382 32.500 0.022 0.000 0.719 111 K HN 0.191 8.403 8.250 -0.063 0.000 0.446 112 G N -2.603 106.281 108.800 0.139 0.000 2.475 112 G HA2 -0.287 3.827 3.960 0.257 0.000 0.220 112 G HA3 -0.287 4.036 3.960 0.606 0.000 0.220 112 G C 1.404 176.277 174.900 -0.044 0.000 1.125 112 G CA 2.046 47.324 45.100 0.296 0.000 0.755 112 G HN -0.084 8.287 8.290 0.134 0.000 0.565 113 L N 1.474 122.529 121.223 -0.281 0.000 2.022 113 L HA -0.155 3.074 4.340 -1.852 0.000 0.204 113 L C 1.259 177.893 176.870 -0.394 0.000 1.076 113 L CA 2.830 57.202 54.840 -0.780 0.000 0.749 113 L CB -0.152 41.675 42.059 -0.388 0.000 0.903 113 L HN -0.216 7.860 8.230 -0.043 0.128 0.439 114 T N -0.473 113.964 114.554 -0.196 0.000 2.653 114 T HA -0.629 3.645 4.350 -0.126 0.000 0.267 114 T C 2.264 176.898 174.700 -0.109 0.000 1.037 114 T CA 4.347 66.374 62.100 -0.123 0.000 1.159 114 T CB -0.546 68.285 68.868 -0.062 0.000 0.859 114 T HN 0.326 8.474 8.240 -0.154 0.000 0.449 115 S N 1.552 117.205 115.700 -0.078 0.000 2.356 115 S HA -0.385 4.074 4.470 -0.019 0.000 0.223 115 S C 0.932 175.517 174.600 -0.026 0.000 1.032 115 S CA 3.534 61.718 58.200 -0.026 0.000 1.005 115 S CB -0.072 63.145 63.200 0.029 0.000 0.867 115 S HN -0.487 7.778 8.310 -0.073 0.002 0.449 116 Y N 0.607 120.754 120.300 -0.255 0.000 2.165 116 Y HA -0.302 4.198 4.550 -0.084 0.000 0.286 116 Y C 2.286 178.099 175.900 -0.144 0.000 1.155 116 Y CA 3.040 60.977 58.100 -0.271 0.000 1.164 116 Y CB 0.082 38.042 38.460 -0.834 0.000 0.978 116 Y HN -0.530 7.590 8.280 -0.133 0.080 0.513 117 I N -4.058 116.323 120.570 -0.314 0.000 2.761 117 I HA -0.235 3.482 4.170 -0.755 0.000 0.261 117 I C 1.719 177.722 176.117 -0.189 0.000 1.198 117 I CA 0.196 61.254 61.300 -0.404 0.000 1.482 117 I CB -1.532 36.283 38.000 -0.309 0.000 1.100 117 I HN -0.010 8.047 8.210 -0.247 0.005 0.445 118 G N -1.281 107.460 108.800 -0.097 0.000 3.124 118 G HA2 -0.064 3.876 3.960 -0.033 0.000 0.212 118 G HA3 -0.064 3.876 3.960 -0.032 0.000 0.212 118 G C -0.197 174.706 174.900 0.004 0.000 1.181 118 G CA 0.785 45.864 45.100 -0.035 0.000 0.803 118 G HN -0.109 7.960 8.290 -0.108 0.156 0.529 119 T N -0.932 113.648 114.554 0.044 0.000 3.182 119 T HA 0.116 4.467 4.350 0.002 0.000 0.277 119 T C -0.486 174.235 174.700 0.035 0.000 1.013 119 T CA -0.834 61.284 62.100 0.031 0.000 0.900 119 T CB 0.844 69.712 68.868 0.000 0.000 1.098 119 T HN -0.700 7.465 8.240 0.048 0.103 0.543 120 F N 1.764 121.602 119.950 -0.188 0.000 2.440 120 F HA 0.024 4.445 4.527 -0.176 0.000 0.328 120 F C -0.223 175.485 175.800 -0.154 0.000 1.070 120 F CA -0.065 57.827 58.000 -0.180 0.000 1.011 120 F CB 1.490 40.371 39.000 -0.198 0.000 1.226 120 F HN -0.834 7.540 8.300 0.239 0.070 0.491 121 D N 3.259 123.635 120.400 -0.040 0.000 2.255 121 D HA 0.362 4.941 4.640 -0.103 0.000 0.249 121 D C -1.321 174.892 176.300 -0.145 0.000 1.078 121 D CA -1.377 52.561 54.000 -0.104 0.000 0.896 121 D CB 1.230 41.949 40.800 -0.136 0.000 1.194 121 D HN 0.221 8.529 8.370 -0.104 0.000 0.429 122 P HA -0.064 4.138 4.420 -0.363 0.000 0.266 122 P C -1.147 175.744 177.300 -0.682 0.000 1.419 122 P CA 0.546 63.359 63.100 -0.478 0.000 1.112 122 P CB -0.864 30.498 31.700 -0.563 0.000 1.438 123 G N 5.054 113.607 108.800 -0.412 0.000 3.845 123 G HA2 -0.077 3.774 3.960 -0.183 0.000 0.198 123 G HA3 -0.077 3.750 3.960 -0.222 0.000 0.198 123 G C -1.195 173.643 174.900 -0.103 0.000 0.890 123 G CA 0.263 45.218 45.100 -0.241 0.000 0.885 123 G HN -0.019 8.092 8.290 -0.298 0.000 0.407 124 E N -0.062 120.079 120.200 -0.098 0.000 2.243 124 E HA 0.234 4.569 4.350 -0.024 0.000 0.260 124 E C -0.949 175.606 176.600 -0.074 0.000 0.985 124 E CA -1.752 54.628 56.400 -0.034 0.000 0.858 124 E CB 1.742 31.460 29.700 0.029 0.000 1.210 124 E HN -0.746 7.546 8.360 -0.112 0.000 0.411 125 L N -1.458 119.760 121.223 -0.008 0.000 2.453 125 L HA -0.181 4.072 4.340 -0.144 0.000 0.261 125 L C -0.082 176.788 176.870 -0.001 0.000 1.179 125 L CA 0.599 55.441 54.840 0.003 0.000 0.813 125 L CB 0.474 42.606 42.059 0.121 0.000 1.110 125 L HN 0.239 8.492 8.230 0.039 0.000 0.466 126 C N -1.488 117.794 119.300 -0.030 0.000 3.054 126 C HA 0.187 4.216 4.460 -0.719 0.000 0.527 126 C C 0.973 175.851 174.990 -0.186 0.000 1.347 126 C CA -0.660 58.136 59.018 -0.369 0.000 2.453 126 C CB 2.522 29.985 27.740 -0.462 0.000 3.406 126 C HN 0.458 8.808 8.230 0.199 0.000 0.562 127 V N 2.797 122.734 119.914 0.039 0.000 2.568 127 V HA -0.396 3.709 4.120 -0.025 0.000 0.253 127 V C 0.814 176.951 176.094 0.073 0.000 1.072 127 V CA 3.701 66.019 62.300 0.030 0.000 1.084 127 V CB 0.159 32.003 31.823 0.035 0.000 0.676 127 V HN -0.062 8.259 8.190 0.217 0.000 0.469 128 C N -3.266 116.088 119.300 0.091 0.000 2.432 128 C HA -0.326 4.205 4.460 0.119 0.000 0.282 128 C C 1.040 176.105 174.990 0.125 0.000 1.388 128 C CA 3.445 62.529 59.018 0.109 0.000 1.777 128 C CB -1.007 26.797 27.740 0.108 0.000 1.882 128 C HN 0.193 8.447 8.230 0.093 0.032 0.520 129 A N -0.679 122.207 122.820 0.111 0.000 2.044 129 A HA -0.052 4.434 4.320 0.276 0.000 0.213 129 A C 0.987 178.765 177.584 0.323 0.000 1.169 129 A CA 1.738 53.921 52.037 0.242 0.000 0.724 129 A CB -0.363 18.800 19.000 0.271 0.000 0.840 129 A HN 0.015 8.007 8.150 0.016 0.168 0.463 130 A N -0.233 122.692 122.820 0.176 0.000 1.933 130 A HA -0.304 4.177 4.320 0.269 0.000 0.218 130 A C 1.840 179.576 177.584 0.252 0.000 1.175 130 A CA 3.074 55.228 52.037 0.196 0.000 0.628 130 A CB -0.877 18.150 19.000 0.044 0.000 0.814 130 A HN -0.230 7.861 8.150 0.054 0.092 0.444 131 I N -1.420 119.272 120.570 0.204 0.000 2.113 131 I HA -0.599 3.691 4.170 0.201 0.000 0.238 131 I C 1.632 177.863 176.117 0.189 0.000 1.070 131 I CA 4.116 65.538 61.300 0.203 0.000 1.332 131 I CB -0.300 37.827 38.000 0.212 0.000 1.044 131 I HN -0.695 7.605 8.210 0.175 0.015 0.402 132 Q N -0.501 119.404 119.800 0.175 0.000 2.061 132 Q HA -0.324 4.067 4.340 0.084 0.000 0.204 132 Q C 1.785 177.864 176.000 0.131 0.000 0.984 132 Q CA 2.951 58.833 55.803 0.131 0.000 0.846 132 Q CB -0.567 28.249 28.738 0.129 0.000 0.902 132 Q HN -0.212 8.165 8.270 0.179 0.000 0.421 133 W N 0.391 121.688 121.300 -0.006 0.000 2.301 133 W HA -0.430 4.112 4.660 -0.197 0.000 0.325 133 W C 1.599 178.075 176.519 -0.071 0.000 1.250 133 W CA 4.897 62.157 57.345 -0.142 0.000 1.261 133 W CB -0.095 29.175 29.460 -0.318 0.000 1.157 133 W HN 0.030 8.438 8.180 0.380 0.000 0.473 134 L N -3.473 117.940 121.223 0.317 0.000 1.971 134 L HA -0.495 3.902 4.340 0.094 0.000 0.215 134 L C 1.398 178.247 176.870 -0.035 0.000 1.072 134 L CA 3.309 58.243 54.840 0.157 0.000 0.758 134 L CB -0.221 41.984 42.059 0.243 0.000 0.889 134 L HN -0.536 7.987 8.230 0.489 0.000 0.433 135 Q N -3.970 115.835 119.800 0.007 0.000 1.998 135 Q HA -0.377 3.949 4.340 -0.024 0.000 0.209 135 Q C 2.409 178.348 176.000 -0.101 0.000 1.002 135 Q CA 2.577 58.362 55.803 -0.030 0.000 0.858 135 Q CB 0.082 28.821 28.738 0.001 0.000 0.932 135 Q HN -0.754 7.558 8.270 0.070 0.000 0.416 136 D N -1.232 119.085 120.400 -0.139 0.000 2.133 136 D HA -0.263 4.295 4.640 -0.136 0.000 0.195 136 D C 0.784 176.920 176.300 -0.273 0.000 0.997 136 D CA 2.746 56.633 54.000 -0.188 0.000 0.840 136 D CB 0.190 40.870 40.800 -0.199 0.000 0.947 136 D HN 0.020 8.326 8.370 -0.106 0.000 0.452 137 N N -1.754 116.693 118.700 -0.422 0.000 2.761 137 N HA 0.219 4.729 4.740 -0.382 0.000 0.317 137 N C -0.536 174.862 175.510 -0.187 0.000 1.546 137 N CA -0.361 52.403 53.050 -0.477 0.000 1.015 137 N CB 0.209 38.121 38.487 -0.959 0.000 1.343 137 N HN 0.032 7.940 8.380 -0.474 0.188 0.504 138 S N 1.480 117.139 115.700 -0.068 0.000 2.566 138 S HA 0.032 4.641 4.470 0.232 0.000 0.234 138 S C 0.356 175.057 174.600 0.168 0.000 1.075 138 S CA 2.145 60.403 58.200 0.097 0.000 0.926 138 S CB 0.560 63.756 63.200 -0.007 0.000 0.811 138 S HN -0.538 7.631 8.310 -0.125 0.066 0.518 139 A N 1.501 124.324 122.820 0.004 0.000 1.929 139 A HA -0.137 4.195 4.320 0.020 0.000 0.216 139 A C 1.487 179.109 177.584 0.064 0.000 1.176 139 A CA 2.853 54.898 52.037 0.014 0.000 0.628 139 A CB -0.953 18.004 19.000 -0.070 0.000 0.816 139 A HN 0.227 8.339 8.150 -0.064 0.000 0.444 140 S N -1.555 114.100 115.700 -0.074 0.000 2.400 140 S HA -0.355 4.031 4.470 -0.140 0.000 0.234 140 S C 1.197 175.688 174.600 -0.183 0.000 1.049 140 S CA 2.964 61.045 58.200 -0.199 0.000 1.039 140 S CB -0.218 62.741 63.200 -0.402 0.000 0.856 140 S HN 0.310 8.553 8.310 -0.111 0.000 0.465 141 Y N -2.695 117.632 120.300 0.046 0.000 2.153 141 Y HA -0.190 4.357 4.550 -0.005 0.000 0.289 141 Y C 1.363 177.298 175.900 0.058 0.000 1.119 141 Y CA 2.399 60.519 58.100 0.033 0.000 1.116 141 Y CB 0.092 38.559 38.460 0.011 0.000 1.004 141 Y HN -0.932 7.394 8.280 0.107 0.019 0.501 142 F N -2.752 117.274 119.950 0.126 0.000 2.063 142 F HA -0.296 4.270 4.527 0.064 0.000 0.298 142 F C 1.209 177.031 175.800 0.036 0.000 1.109 142 F CA 3.010 61.046 58.000 0.061 0.000 1.212 142 F CB 0.309 39.329 39.000 0.033 0.000 0.973 142 F HN -0.938 7.793 8.300 0.719 0.000 0.480 143 L N -0.079 121.269 121.223 0.209 0.000 2.841 143 L HA -0.380 4.021 4.340 0.102 0.000 0.282 143 L C -1.084 175.828 176.870 0.070 0.000 1.130 143 L CA 0.656 55.556 54.840 0.101 0.000 0.996 143 L CB -0.835 41.249 42.059 0.042 0.000 1.364 143 L HN -0.278 8.089 8.230 0.228 0.000 0.466 144 N N 2.911 121.649 118.700 0.064 0.000 2.525 144 N HA 0.087 4.851 4.740 0.040 0.000 0.270 144 N C -0.637 174.892 175.510 0.033 0.000 1.321 144 N CA -0.857 52.220 53.050 0.044 0.000 0.797 144 N CB 2.417 40.928 38.487 0.042 0.000 1.529 144 N HN -0.236 8.188 8.380 0.073 0.000 0.491 145 R N 1.264 121.778 120.500 0.023 0.000 2.287 145 R HA 0.174 4.524 4.340 0.017 0.000 0.327 145 R C -1.030 175.278 176.300 0.013 0.000 1.109 145 R CA -0.477 55.632 56.100 0.015 0.000 1.013 145 R CB -0.270 30.036 30.300 0.010 0.000 1.126 145 R HN 0.366 8.650 8.270 0.023 0.000 0.503 146 K N 4.718 125.127 120.400 0.015 0.000 2.535 146 K HA 0.103 4.428 4.320 0.008 0.000 0.250 146 K C -1.525 175.082 176.600 0.012 0.000 0.948 146 K CA -0.505 55.789 56.287 0.012 0.000 0.796 146 K CB 2.245 34.754 32.500 0.015 0.000 1.216 146 K HN 0.124 8.385 8.250 0.019 0.000 0.432 147 L N 7.670 128.898 121.223 0.008 0.000 2.454 147 L HA 0.155 4.500 4.340 0.009 0.000 0.284 147 L C -0.103 176.773 176.870 0.009 0.000 1.139 147 L CA 0.479 55.324 54.840 0.008 0.000 0.911 147 L CB -1.633 40.429 42.059 0.005 0.000 1.262 147 L HN 0.560 8.794 8.230 0.006 0.000 0.453 148 V N 1.064 120.985 119.914 0.012 0.000 3.484 148 V HA 0.238 4.364 4.120 0.011 0.000 0.252 148 V C -0.032 176.068 176.094 0.011 0.000 1.282 148 V CA -0.151 62.157 62.300 0.013 0.000 1.104 148 V CB 0.922 32.756 31.823 0.018 0.000 0.868 148 V HN -0.147 8.051 8.190 0.013 0.000 0.457 149 S N 2.569 118.275 115.700 0.011 0.000 2.549 149 S HA -0.036 4.440 4.470 0.009 0.000 0.283 149 S C 0.298 174.902 174.600 0.007 0.000 1.320 149 S CA 0.753 58.959 58.200 0.009 0.000 1.058 149 S CB 0.268 63.473 63.200 0.008 0.000 0.882 149 S HN -0.299 8.018 8.310 0.011 0.000 0.498 150 G N 2.133 110.937 108.800 0.006 0.000 2.616 150 G HA2 0.029 3.991 3.960 0.004 0.000 0.294 150 G HA3 0.029 3.991 3.960 0.005 0.000 0.294 150 G C -2.796 172.106 174.900 0.004 0.000 1.489 150 G CA -0.641 44.462 45.100 0.005 0.000 0.836 150 G HN 0.094 8.388 8.290 0.006 0.000 0.527 151 P HA 0.580 5.002 4.420 0.003 0.000 0.273 151 P C -1.277 176.025 177.300 0.003 0.000 1.250 151 P CA -0.131 62.971 63.100 0.003 0.000 0.793 151 P CB 1.347 33.048 31.700 0.002 0.000 1.011 152 S N -1.054 114.648 115.700 0.003 0.000 2.638 152 S HA 0.292 4.764 4.470 0.003 0.000 0.302 152 S C -0.863 173.739 174.600 0.003 0.000 1.096 152 S CA -0.263 57.939 58.200 0.003 0.000 0.953 152 S CB 1.582 64.784 63.200 0.003 0.000 1.107 152 S HN -0.151 8.161 8.310 0.003 0.000 0.503 153 S N 1.660 117.361 115.700 0.003 0.000 2.647 153 S HA 0.151 4.622 4.470 0.002 0.000 0.300 153 S C -0.200 174.401 174.600 0.002 0.000 1.129 153 S CA 0.082 58.283 58.200 0.002 0.000 1.029 153 S CB 0.778 63.980 63.200 0.002 0.000 1.007 153 S HN 0.230 8.542 8.310 0.003 0.000 0.484 154 G N 0.000 108.801 108.800 0.002 0.000 5.446 154 G HA2 0.000 nan 3.960 nan 0.000 0.244 154 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 154 G CA 0.000 45.101 45.100 0.002 0.000 0.502 154 G HN 0.000 8.291 8.290 0.002 0.000 0.925