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 2bbm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGFI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVTMMTSK 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 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 D N -0.835 119.558 120.400 -0.012 0.000 2.479 2 D HA 0.101 4.730 4.640 -0.017 0.000 0.216 2 D C 1.047 177.338 176.300 -0.015 0.000 1.110 2 D CA 0.356 54.347 54.000 -0.015 0.000 0.841 2 D CB 0.490 41.281 40.800 -0.015 0.000 1.040 2 D HN 0.213 8.576 8.370 -0.011 0.000 0.505 3 Q N -0.600 119.193 119.800 -0.012 0.000 2.297 3 Q HA -0.220 4.113 4.340 -0.011 0.000 0.208 3 Q C 0.593 176.586 176.000 -0.013 0.000 0.981 3 Q CA 2.222 58.019 55.803 -0.011 0.000 0.876 3 Q CB -0.208 28.526 28.738 -0.007 0.000 0.921 3 Q HN 0.236 8.500 8.270 -0.011 0.000 0.446 4 L N -1.525 119.689 121.223 -0.014 0.000 2.627 4 L HA 0.117 4.449 4.340 -0.014 0.000 0.232 4 L C 0.414 177.271 176.870 -0.021 0.000 1.150 4 L CA 0.840 55.670 54.840 -0.016 0.000 0.917 4 L CB -0.722 41.329 42.059 -0.014 0.000 1.104 4 L HN -0.265 7.897 8.230 -0.014 0.060 0.445 5 T N -1.899 112.640 114.554 -0.024 0.000 3.000 5 T HA -0.107 4.223 4.350 -0.035 0.000 0.233 5 T C 0.986 175.663 174.700 -0.039 0.000 1.036 5 T CA 0.537 62.617 62.100 -0.033 0.000 1.333 5 T CB 0.747 69.594 68.868 -0.034 0.000 1.048 5 T HN -0.171 7.852 8.240 -0.021 0.204 0.425 6 E N -0.743 119.433 120.200 -0.039 0.000 3.049 6 E HA -0.518 3.804 4.350 -0.046 0.000 0.272 6 E C 1.329 177.889 176.600 -0.066 0.000 1.051 6 E CA 1.942 58.314 56.400 -0.045 0.000 0.813 6 E CB -1.288 28.393 29.700 -0.031 0.000 1.409 6 E HN 0.416 8.755 8.360 -0.035 0.000 0.454 7 E N -2.039 118.116 120.200 -0.075 0.000 2.016 7 E HA -0.380 3.918 4.350 -0.087 0.000 0.190 7 E C 1.908 178.413 176.600 -0.158 0.000 0.985 7 E CA 3.608 59.949 56.400 -0.099 0.000 0.802 7 E CB -0.097 29.549 29.700 -0.089 0.000 0.762 7 E HN 0.262 8.483 8.360 -0.065 0.100 0.448 8 Q N -1.041 118.653 119.800 -0.177 0.000 2.050 8 Q HA -0.241 3.844 4.340 -0.425 0.000 0.202 8 Q C 2.675 178.461 176.000 -0.356 0.000 0.980 8 Q CA 3.288 58.897 55.803 -0.323 0.000 0.840 8 Q CB -0.324 28.285 28.738 -0.215 0.000 0.898 8 Q HN 0.223 8.416 8.270 -0.128 0.000 0.424 9 I N -1.232 119.259 120.570 -0.132 0.000 2.145 9 I HA -0.512 3.715 4.170 0.094 0.000 0.244 9 I C 1.590 177.630 176.117 -0.128 0.000 1.075 9 I CA 2.865 64.129 61.300 -0.060 0.000 1.332 9 I CB -0.693 37.267 38.000 -0.067 0.000 1.033 9 I HN -0.117 8.036 8.210 -0.094 0.000 0.410 10 A N -2.453 120.290 122.820 -0.129 0.000 1.972 10 A HA -0.318 3.963 4.320 -0.065 0.000 0.219 10 A C 1.928 179.439 177.584 -0.121 0.000 1.169 10 A CA 3.177 55.156 52.037 -0.096 0.000 0.635 10 A CB -1.071 17.886 19.000 -0.072 0.000 0.810 10 A HN -0.243 7.729 8.150 -0.121 0.106 0.446 11 E N -0.278 119.780 120.200 -0.237 0.000 2.015 11 E HA -0.323 3.937 4.350 -0.152 0.000 0.191 11 E C 2.527 179.005 176.600 -0.203 0.000 0.991 11 E CA 2.822 59.059 56.400 -0.272 0.000 0.802 11 E CB -0.074 29.353 29.700 -0.455 0.000 0.759 11 E HN -0.517 7.536 8.360 -0.289 0.134 0.447 12 F N -1.488 118.393 119.950 -0.114 0.000 2.065 12 F HA -0.470 4.065 4.527 0.014 0.000 0.298 12 F C 2.165 177.944 175.800 -0.035 0.000 1.112 12 F CA 3.428 61.360 58.000 -0.114 0.000 1.212 12 F CB -0.815 37.951 39.000 -0.390 0.000 0.975 12 F HN -0.332 7.484 8.300 -0.807 0.000 0.476 13 K N -0.784 119.630 120.400 0.024 0.000 2.032 13 K HA -0.543 3.802 4.320 0.041 0.000 0.218 13 K C 2.209 178.951 176.600 0.237 0.000 1.054 13 K CA 3.728 60.056 56.287 0.067 0.000 0.941 13 K CB -0.361 32.145 32.500 0.009 0.000 0.720 13 K HN -0.270 7.950 8.250 -0.049 0.000 0.449 14 E N -1.979 118.313 120.200 0.154 0.000 2.130 14 E HA -0.339 4.110 4.350 0.165 0.000 0.196 14 E C 2.188 178.935 176.600 0.246 0.000 0.998 14 E CA 2.798 59.297 56.400 0.165 0.000 0.806 14 E CB -0.220 29.534 29.700 0.090 0.000 0.738 14 E HN -0.317 8.090 8.360 0.077 0.000 0.459 15 A N -0.486 122.521 122.820 0.311 0.000 1.933 15 A HA -0.218 4.302 4.320 0.334 0.000 0.218 15 A C 2.245 180.158 177.584 0.549 0.000 1.175 15 A CA 2.868 55.159 52.037 0.423 0.000 0.628 15 A CB -0.845 18.472 19.000 0.530 0.000 0.814 15 A HN -0.245 7.950 8.150 0.269 0.117 0.444 16 F N -1.663 118.477 119.950 0.317 0.000 2.259 16 F HA -0.299 4.384 4.527 0.261 0.000 0.298 16 F C 2.454 178.398 175.800 0.241 0.000 1.088 16 F CA 2.191 60.371 58.000 0.300 0.000 1.358 16 F CB -0.196 39.057 39.000 0.422 0.000 1.040 16 F HN -0.002 8.602 8.300 0.688 0.109 0.505 17 S N -0.723 115.208 115.700 0.385 0.000 2.453 17 S HA -0.240 4.356 4.470 0.210 0.000 0.231 17 S C 0.754 175.453 174.600 0.166 0.000 1.005 17 S CA 2.909 61.249 58.200 0.233 0.000 0.949 17 S CB 0.338 63.656 63.200 0.198 0.000 0.774 17 S HN 0.159 8.631 8.310 0.419 0.090 0.510 18 L N 0.395 121.732 121.223 0.189 0.000 2.221 18 L HA -0.047 4.337 4.340 0.074 0.000 0.202 18 L C 0.285 177.206 176.870 0.085 0.000 1.074 18 L CA 1.666 56.575 54.840 0.115 0.000 0.795 18 L CB 0.203 42.333 42.059 0.117 0.000 0.960 18 L HN -0.492 7.737 8.230 0.256 0.155 0.458 19 F N -3.024 116.950 119.950 0.039 0.000 2.163 19 F HA -0.231 4.285 4.527 -0.017 0.000 0.297 19 F C 0.025 175.773 175.800 -0.086 0.000 1.094 19 F CA 2.243 60.223 58.000 -0.033 0.000 1.290 19 F CB 1.517 40.471 39.000 -0.076 0.000 1.017 19 F HN -0.265 8.121 8.300 0.337 0.115 0.483 20 D N -2.368 118.122 120.400 0.150 0.000 2.374 20 D HA -0.027 4.759 4.640 0.036 -0.124 0.240 20 D C 0.080 176.404 176.300 0.039 0.000 1.229 20 D CA -0.028 53.995 54.000 0.037 0.000 0.895 20 D CB -0.178 40.596 40.800 -0.045 0.000 1.046 20 D HN -0.396 7.953 8.370 0.152 0.113 0.498 21 K N 4.358 124.774 120.400 0.025 0.000 2.400 21 K HA -0.043 4.285 4.320 0.013 0.000 0.194 21 K C -0.009 176.595 176.600 0.007 0.000 1.033 21 K CA 0.810 57.102 56.287 0.009 0.000 1.021 21 K CB 0.200 32.695 32.500 -0.009 0.000 0.808 21 K HN 0.014 8.284 8.250 0.033 0.000 0.505 22 D N -1.567 118.835 120.400 0.003 0.000 2.107 22 D HA -0.112 4.527 4.640 -0.002 0.000 0.204 22 D C 1.079 177.380 176.300 0.003 0.000 0.978 22 D CA 1.027 55.026 54.000 -0.002 0.000 0.852 22 D CB 0.411 41.205 40.800 -0.010 0.000 1.008 22 D HN -0.212 8.114 8.370 0.003 0.045 0.458 23 G N -0.795 108.007 108.800 0.003 0.000 2.559 23 G HA2 -0.188 3.788 3.960 0.026 0.000 0.202 23 G HA3 -0.188 3.778 3.960 0.010 0.000 0.202 23 G C -0.689 174.212 174.900 0.002 0.000 0.992 23 G CA 0.112 45.219 45.100 0.011 0.000 0.764 23 G HN -0.064 8.434 8.290 -0.005 -0.212 0.525 24 D N 0.462 120.853 120.400 -0.016 0.000 2.201 24 D HA -0.070 4.554 4.640 -0.026 0.000 0.209 24 D C 0.964 177.244 176.300 -0.034 0.000 0.961 24 D CA -0.344 53.638 54.000 -0.031 0.000 0.861 24 D CB -0.056 40.718 40.800 -0.042 0.000 0.997 24 D HN -0.222 8.189 8.370 -0.022 -0.054 0.486 25 G N 0.735 109.508 108.800 -0.046 0.000 2.520 25 G HA2 -0.361 3.564 3.960 -0.059 0.000 0.264 25 G HA3 -0.361 3.673 3.960 0.123 0.000 0.264 25 G C -1.724 173.106 174.900 -0.117 0.000 1.140 25 G CA 0.053 45.148 45.100 -0.008 0.000 1.012 25 G HN 0.010 8.761 8.290 -0.064 -0.499 0.511 26 T N -4.839 109.508 114.554 -0.344 0.000 3.041 26 T HA 0.546 4.889 4.350 -0.226 -0.128 0.321 26 T C -0.978 173.472 174.700 -0.416 0.000 1.184 26 T CA -2.088 59.831 62.100 -0.301 0.000 1.050 26 T CB 3.332 72.142 68.868 -0.096 0.000 1.159 26 T HN -0.837 7.497 8.240 -0.326 -0.290 0.469 27 I N 4.620 124.918 120.570 -0.455 0.000 2.421 27 I HA -0.072 3.796 4.170 -0.503 0.000 0.291 27 I C -0.579 175.398 176.117 -0.234 0.000 1.089 27 I CA -0.149 60.889 61.300 -0.438 0.000 1.354 27 I CB -1.423 36.271 38.000 -0.510 0.000 1.413 27 I HN 0.174 8.167 8.210 -0.363 0.000 0.513 28 T N 7.822 122.270 114.554 -0.177 0.000 2.907 28 T HA 0.388 4.683 4.350 -0.091 0.000 0.290 28 T C 1.131 175.791 174.700 -0.067 0.000 1.066 28 T CA -1.737 60.303 62.100 -0.099 0.000 1.012 28 T CB 3.134 71.957 68.868 -0.075 0.000 1.184 28 T HN -0.285 7.843 8.240 -0.186 0.000 0.522 29 T N 1.687 116.214 114.554 -0.044 0.000 2.897 29 T HA -0.381 3.955 4.350 -0.023 0.000 0.271 29 T C 1.956 176.649 174.700 -0.011 0.000 1.084 29 T CA 3.868 65.954 62.100 -0.024 0.000 1.123 29 T CB -0.214 68.644 68.868 -0.017 0.000 0.865 29 T HN 0.632 8.846 8.240 -0.043 0.000 0.496 30 K N 1.715 122.105 120.400 -0.016 0.000 1.995 30 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 30 K C 2.159 178.769 176.600 0.016 0.000 1.041 30 K CA 3.498 59.782 56.287 -0.004 0.000 0.942 30 K CB -0.307 32.185 32.500 -0.012 0.000 0.731 30 K HN -0.119 8.063 8.250 -0.028 0.051 0.439 31 E N -0.157 120.054 120.200 0.018 0.000 2.204 31 E HA -0.276 4.126 4.350 0.086 0.000 0.195 31 E C 2.867 179.577 176.600 0.183 0.000 0.990 31 E CA 3.132 59.589 56.400 0.095 0.000 0.821 31 E CB -0.315 29.440 29.700 0.092 0.000 0.750 31 E HN 0.053 8.405 8.360 -0.014 0.000 0.477 32 L N -0.710 120.566 121.223 0.088 0.000 2.023 32 L HA -0.269 4.197 4.340 0.210 0.000 0.205 32 L C 1.596 178.519 176.870 0.087 0.000 1.073 32 L CA 3.218 58.119 54.840 0.101 0.000 0.745 32 L CB -0.038 42.021 42.059 0.000 0.000 0.900 32 L HN 0.437 8.552 8.230 0.016 0.124 0.435 33 G N -2.851 105.975 108.800 0.044 0.000 2.545 33 G HA2 -0.461 3.516 3.960 0.028 0.000 0.217 33 G HA3 -0.461 3.561 3.960 0.018 -0.051 0.217 33 G C 1.123 176.042 174.900 0.031 0.000 1.218 33 G CA 2.782 47.900 45.100 0.030 0.000 0.787 33 G HN 0.231 8.405 8.290 0.029 0.133 0.571 34 T N 3.136 117.707 114.554 0.028 0.000 2.536 34 T HA -0.516 3.836 4.350 0.003 0.000 0.263 34 T C 2.184 176.887 174.700 0.004 0.000 1.115 34 T CA 3.414 65.521 62.100 0.012 0.000 1.180 34 T CB -0.879 67.994 68.868 0.007 0.000 0.864 34 T HN -0.130 8.127 8.240 0.029 0.000 0.419 35 V N 1.978 121.900 119.914 0.014 0.000 2.216 35 V HA -0.477 3.595 4.120 -0.080 0.000 0.243 35 V C 2.318 178.420 176.094 0.014 0.000 1.044 35 V CA 3.818 66.100 62.300 -0.030 0.000 0.995 35 V CB -0.624 31.148 31.823 -0.086 0.000 0.633 35 V HN -0.720 7.501 8.190 0.052 0.000 0.446 36 M N -0.656 118.987 119.600 0.073 0.000 2.146 36 M HA -0.548 3.976 4.480 0.072 0.000 0.256 36 M C 1.857 178.175 176.300 0.031 0.000 1.075 36 M CA 3.753 59.091 55.300 0.064 0.000 1.082 36 M CB -0.236 32.406 32.600 0.071 0.000 1.355 36 M HN -0.012 8.266 8.290 0.123 0.086 0.402 37 R N -2.049 118.464 120.500 0.021 0.000 2.075 37 R HA -0.256 4.170 4.340 0.011 -0.080 0.232 37 R C 2.323 178.623 176.300 0.000 0.000 1.126 37 R CA 3.483 59.589 56.100 0.009 0.000 0.963 37 R CB -0.320 29.983 30.300 0.006 0.000 0.858 37 R HN 0.510 8.673 8.270 0.026 0.123 0.435 38 S N -2.170 113.525 115.700 -0.008 0.000 2.786 38 S HA -0.154 4.308 4.470 -0.014 0.000 0.223 38 S C -0.354 174.233 174.600 -0.021 0.000 0.956 38 S CA 1.288 59.477 58.200 -0.019 0.000 0.961 38 S CB -0.234 62.946 63.200 -0.033 0.000 0.784 38 S HN -0.136 8.077 8.310 -0.009 0.092 0.519 39 L N -2.370 118.849 121.223 -0.008 0.000 2.815 39 L HA 0.225 4.556 4.340 -0.015 0.000 0.241 39 L C -0.697 176.178 176.870 0.008 0.000 1.047 39 L CA 0.255 55.094 54.840 -0.003 0.000 0.939 39 L CB 3.161 45.227 42.059 0.012 0.000 1.490 39 L HN -0.608 7.378 8.230 0.001 0.244 0.510 40 G N -4.015 104.792 108.800 0.012 0.000 5.284 40 G HA2 0.163 4.128 3.960 0.007 0.000 0.236 40 G HA3 0.163 4.136 3.960 0.020 0.000 0.236 40 G C -0.965 173.942 174.900 0.011 0.000 0.870 40 G CA 0.109 45.216 45.100 0.013 0.000 0.724 40 G HN -0.103 8.094 8.290 0.013 0.101 0.336 41 Q N -1.525 118.280 119.800 0.008 0.000 0.361 41 Q HA -0.411 3.990 4.340 0.004 -0.058 0.241 41 Q C -2.433 173.574 176.000 0.010 0.000 1.096 41 Q CA 0.895 56.702 55.803 0.006 0.000 0.205 41 Q CB 0.080 28.820 28.738 0.004 0.000 5.642 41 Q HN -0.396 7.796 8.270 0.006 0.081 0.291 42 N N 0.574 119.279 118.700 0.008 0.000 2.519 42 N HA 0.273 5.020 4.740 0.013 0.000 0.286 42 N C -1.626 173.888 175.510 0.007 0.000 1.079 42 N CA -2.216 50.840 53.050 0.010 0.000 0.878 42 N CB 1.318 39.811 38.487 0.010 0.000 1.375 42 N HN 0.112 8.496 8.380 0.006 0.000 0.514 43 P HA 0.011 4.433 4.420 0.004 0.000 0.202 43 P C -0.761 176.541 177.300 0.004 0.000 1.027 43 P CA 0.579 63.682 63.100 0.005 0.000 0.791 43 P CB 0.321 32.024 31.700 0.006 0.000 0.612 44 T N -4.175 110.382 114.554 0.003 0.000 2.922 44 T HA 0.202 4.553 4.350 0.002 0.000 0.281 44 T C 0.094 174.795 174.700 0.002 0.000 1.005 44 T CA -1.668 60.434 62.100 0.002 0.000 0.982 44 T CB 2.544 71.413 68.868 0.002 0.000 1.158 44 T HN -0.365 7.878 8.240 0.004 0.000 0.566 45 E N -0.616 119.584 120.200 0.001 0.000 2.132 45 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 45 E C 2.211 178.811 176.600 -0.001 0.000 0.951 45 E CA 2.247 58.647 56.400 -0.001 0.000 0.843 45 E CB -0.097 29.602 29.700 -0.002 0.000 0.807 45 E HN 0.351 8.712 8.360 0.000 0.000 0.467 46 A N -0.075 122.745 122.820 -0.001 0.000 1.927 46 A HA -0.265 4.054 4.320 -0.002 0.000 0.220 46 A C 2.125 179.709 177.584 -0.001 0.000 1.185 46 A CA 3.180 55.217 52.037 -0.001 0.000 0.639 46 A CB -1.036 17.964 19.000 -0.001 0.000 0.820 46 A HN 0.271 8.421 8.150 -0.001 0.000 0.451 47 E N -1.977 118.223 120.200 0.000 0.000 2.077 47 E HA -0.334 4.017 4.350 0.002 0.000 0.193 47 E C 2.378 178.978 176.600 0.001 0.000 0.989 47 E CA 3.072 59.473 56.400 0.001 0.000 0.800 47 E CB -0.535 29.167 29.700 0.003 0.000 0.746 47 E HN 0.047 8.398 8.360 0.001 0.009 0.452 48 L N -1.113 120.110 121.223 -0.000 0.000 2.017 48 L HA -0.358 3.981 4.340 -0.001 0.000 0.208 48 L C 1.992 178.858 176.870 -0.007 0.000 1.073 48 L CA 3.697 58.535 54.840 -0.003 0.000 0.745 48 L CB -0.243 41.814 42.059 -0.002 0.000 0.894 48 L HN -0.700 7.442 8.230 0.000 0.087 0.432 49 Q N -0.833 118.963 119.800 -0.007 0.000 2.124 49 Q HA -0.461 3.872 4.340 -0.012 0.000 0.202 49 Q C 2.141 178.137 176.000 -0.007 0.000 0.977 49 Q CA 3.559 59.357 55.803 -0.008 0.000 0.850 49 Q CB -0.206 28.528 28.738 -0.007 0.000 0.901 49 Q HN 0.202 8.469 8.270 -0.005 0.000 0.429 50 D N 0.044 120.441 120.400 -0.004 0.000 2.144 50 D HA -0.228 4.411 4.640 -0.002 0.000 0.200 50 D C 2.206 178.505 176.300 -0.002 0.000 0.978 50 D CA 2.931 56.930 54.000 -0.002 0.000 0.833 50 D CB 0.033 40.833 40.800 -0.000 0.000 0.961 50 D HN -0.159 8.202 8.370 -0.003 0.008 0.470 51 M N -1.641 117.957 119.600 -0.002 0.000 2.296 51 M HA -0.250 4.231 4.480 0.001 0.000 0.265 51 M C 1.456 177.753 176.300 -0.005 0.000 1.064 51 M CA 3.646 58.945 55.300 -0.001 0.000 1.109 51 M CB 0.306 32.905 32.600 -0.001 0.000 1.396 51 M HN -0.334 7.857 8.290 -0.002 0.097 0.430 52 I N -2.482 118.082 120.570 -0.010 0.000 2.500 52 I HA -0.297 3.862 4.170 -0.018 0.000 0.252 52 I C 1.027 177.138 176.117 -0.009 0.000 1.142 52 I CA 2.464 63.755 61.300 -0.015 0.000 1.451 52 I CB 0.550 38.536 38.000 -0.024 0.000 1.093 52 I HN -0.396 7.679 8.210 -0.010 0.129 0.430 53 N N -0.662 118.035 118.700 -0.006 0.000 2.354 53 N HA -0.239 4.499 4.740 -0.003 0.000 0.179 53 N C 0.956 176.467 175.510 0.001 0.000 1.021 53 N CA 2.621 55.669 53.050 -0.003 0.000 0.887 53 N CB 0.141 38.627 38.487 -0.002 0.000 0.974 53 N HN -0.433 7.848 8.380 -0.006 0.096 0.437 54 E N -3.803 116.398 120.200 0.001 0.000 2.472 54 E HA -0.176 4.176 4.350 0.004 0.000 0.200 54 E C -0.045 176.559 176.600 0.006 0.000 1.046 54 E CA 1.548 57.950 56.400 0.004 0.000 0.871 54 E CB -0.063 29.640 29.700 0.005 0.000 0.806 54 E HN -0.534 7.806 8.360 -0.000 0.020 0.533 55 V N -4.172 115.745 119.914 0.005 0.000 3.251 55 V HA -0.007 4.120 4.120 0.011 0.000 0.239 55 V C -1.085 175.015 176.094 0.010 0.000 1.332 55 V CA 0.020 62.326 62.300 0.009 0.000 1.224 55 V CB 2.207 34.035 31.823 0.009 0.000 1.004 55 V HN -0.848 7.142 8.190 0.002 0.201 0.464 56 D N 1.120 121.524 120.400 0.006 0.000 2.402 56 D HA -0.171 4.476 4.640 0.012 0.000 0.268 56 D C 0.403 176.708 176.300 0.009 0.000 1.294 56 D CA 0.779 54.783 54.000 0.008 0.000 0.945 56 D CB 0.323 41.124 40.800 0.002 0.000 1.112 56 D HN -0.259 8.112 8.370 0.002 0.000 0.517 57 A N 6.741 129.568 122.820 0.012 0.000 1.841 57 A HA -0.294 4.031 4.320 0.009 0.000 0.214 57 A C 0.481 178.071 177.584 0.009 0.000 1.195 57 A CA 2.159 54.202 52.037 0.010 0.000 0.611 57 A CB 0.155 19.163 19.000 0.012 0.000 0.835 57 A HN 0.021 8.181 8.150 0.016 0.000 0.443 58 D N -1.652 118.754 120.400 0.010 0.000 2.106 58 D HA -0.227 4.418 4.640 0.007 0.000 0.194 58 D C 1.059 177.362 176.300 0.005 0.000 0.988 58 D CA 1.264 55.269 54.000 0.008 0.000 0.845 58 D CB 0.003 40.809 40.800 0.010 0.000 0.990 58 D HN 0.026 8.404 8.370 0.013 0.000 0.448 59 G N -4.175 104.628 108.800 0.005 0.000 2.870 59 G HA2 -0.144 3.831 3.960 0.001 0.000 0.216 59 G HA3 -0.144 3.817 3.960 0.001 0.000 0.216 59 G C -0.463 174.437 174.900 -0.001 0.000 0.973 59 G CA -0.161 44.940 45.100 0.001 0.000 0.807 59 G HN -0.230 8.261 8.290 0.006 -0.197 0.573 60 N N 1.047 119.747 118.700 0.000 0.000 2.586 60 N HA -0.306 4.431 4.740 -0.004 0.000 0.191 60 N C 1.428 176.934 175.510 -0.007 0.000 1.085 60 N CA 0.592 53.640 53.050 -0.003 0.000 0.921 60 N CB -0.678 37.808 38.487 -0.000 0.000 0.954 60 N HN -0.175 8.178 8.380 0.003 0.029 0.448 61 G N -1.383 107.412 108.800 -0.007 0.000 2.189 61 G HA2 -0.449 3.505 3.960 -0.011 0.000 0.267 61 G HA3 -0.449 3.504 3.960 -0.013 0.000 0.267 61 G C -1.540 173.348 174.900 -0.020 0.000 0.975 61 G CA 0.977 46.069 45.100 -0.012 0.000 0.644 61 G HN 0.689 9.222 8.290 -0.004 -0.246 0.537 62 T N -5.383 109.160 114.554 -0.018 0.000 2.716 62 T HA 0.438 4.761 4.350 -0.045 0.000 0.286 62 T C -1.788 172.907 174.700 -0.009 0.000 1.052 62 T CA -3.104 58.978 62.100 -0.029 0.000 1.024 62 T CB 3.263 72.109 68.868 -0.036 0.000 1.349 62 T HN -1.061 7.071 8.240 -0.010 0.102 0.525 63 I N -1.088 119.479 120.570 -0.007 0.000 2.545 63 I HA 0.259 4.620 4.170 0.067 -0.151 0.292 63 I C -1.802 174.413 176.117 0.163 0.000 1.040 63 I CA -1.341 59.998 61.300 0.066 0.000 1.068 63 I CB 3.105 41.136 38.000 0.051 0.000 1.251 63 I HN -0.145 8.038 8.210 -0.045 0.000 0.424 64 D N 4.487 125.005 120.400 0.197 0.000 2.577 64 D HA 0.273 5.087 4.640 0.290 0.000 0.248 64 D C 1.563 178.075 176.300 0.353 0.000 1.181 64 D CA -1.200 52.945 54.000 0.240 0.000 1.083 64 D CB 2.177 43.031 40.800 0.091 0.000 1.198 64 D HN 0.050 8.512 8.370 0.152 0.000 0.626 65 F N 0.908 120.890 119.950 0.053 0.000 2.074 65 F HA 0.101 4.475 4.527 -0.255 0.000 0.293 65 F C -0.174 175.571 175.800 -0.090 0.000 1.116 65 F CA 3.663 61.600 58.000 -0.103 0.000 1.212 65 F CB -3.085 35.860 39.000 -0.092 0.000 0.998 65 F HN 0.277 8.676 8.300 0.164 0.000 0.471 66 P HA -0.290 4.122 4.420 -0.014 0.000 0.215 66 P C 1.638 178.954 177.300 0.026 0.000 1.157 66 P CA 3.108 66.231 63.100 0.038 0.000 0.874 66 P CB -0.470 31.257 31.700 0.045 0.000 0.790 67 E N -2.286 117.962 120.200 0.079 0.000 2.077 67 E HA -0.266 4.114 4.350 0.050 0.000 0.193 67 E C 2.240 178.920 176.600 0.133 0.000 0.989 67 E CA 3.260 59.711 56.400 0.085 0.000 0.800 67 E CB -0.467 29.291 29.700 0.097 0.000 0.746 67 E HN 0.283 8.704 8.360 0.101 0.000 0.452 68 F N 1.386 121.317 119.950 -0.032 0.000 2.031 68 F HA -0.297 4.214 4.527 -0.027 0.000 0.295 68 F C 1.482 177.141 175.800 -0.234 0.000 1.133 68 F CA 1.317 59.263 58.000 -0.090 0.000 1.188 68 F CB -0.253 38.676 39.000 -0.118 0.000 0.974 68 F HN -0.657 7.803 8.300 0.267 0.000 0.473 69 L N -1.899 119.059 121.223 -0.441 0.000 2.021 69 L HA -0.595 3.047 4.340 -1.163 0.000 0.215 69 L C 1.962 178.621 176.870 -0.352 0.000 1.074 69 L CA 3.651 58.085 54.840 -0.676 0.000 0.760 69 L CB -0.454 41.302 42.059 -0.505 0.000 0.889 69 L HN 0.293 8.346 8.230 -0.294 0.000 0.433 70 T N 0.935 115.389 114.554 -0.167 0.000 2.746 70 T HA -0.399 3.893 4.350 -0.097 0.000 0.267 70 T C 2.033 176.702 174.700 -0.052 0.000 1.039 70 T CA 4.654 66.703 62.100 -0.085 0.000 1.142 70 T CB -0.383 68.467 68.868 -0.031 0.000 0.866 70 T HN 0.326 8.316 8.240 -0.126 0.175 0.444 71 M N 0.709 120.309 119.600 0.001 0.000 2.202 71 M HA -0.300 4.207 4.480 0.044 0.000 0.262 71 M C 0.657 176.966 176.300 0.015 0.000 1.063 71 M CA 2.414 57.747 55.300 0.056 0.000 1.097 71 M CB -0.353 32.354 32.600 0.178 0.000 1.382 71 M HN 0.196 8.286 8.290 0.028 0.217 0.413 72 M N -3.327 116.225 119.600 -0.081 0.000 2.557 72 M HA -0.092 4.379 4.480 -0.015 0.000 0.262 72 M C 1.103 177.352 176.300 -0.086 0.000 1.168 72 M CA 1.931 57.176 55.300 -0.092 0.000 1.194 72 M CB 1.207 33.675 32.600 -0.220 0.000 1.311 72 M HN -0.693 7.362 8.290 -0.170 0.133 0.489 73 A N -2.557 120.182 122.820 -0.135 0.000 1.933 73 A HA -0.127 4.153 4.320 -0.068 0.000 0.218 73 A C 0.576 178.130 177.584 -0.050 0.000 1.175 73 A CA 1.459 53.443 52.037 -0.089 0.000 0.628 73 A CB 0.189 19.122 19.000 -0.111 0.000 0.814 73 A HN 0.284 8.193 8.150 -0.211 0.114 0.444 74 R N 0.395 120.867 120.500 -0.045 0.000 2.345 74 R HA -0.159 4.169 4.340 -0.020 0.000 0.331 74 R C -1.369 174.926 176.300 -0.009 0.000 1.067 74 R CA 0.454 56.541 56.100 -0.021 0.000 0.962 74 R CB -1.018 29.274 30.300 -0.013 0.000 0.987 74 R HN 0.105 8.198 8.270 -0.061 0.141 0.451 75 K N 2.343 122.740 120.400 -0.005 0.000 2.499 75 K HA 0.230 4.555 4.320 0.009 0.000 0.277 75 K C -1.314 175.290 176.600 0.005 0.000 1.025 75 K CA -0.848 55.441 56.287 0.003 0.000 0.900 75 K CB 1.671 34.173 32.500 0.003 0.000 1.494 75 K HN -0.379 7.867 8.250 -0.008 0.000 0.442 76 M N 0.889 120.495 119.600 0.010 0.000 2.151 76 M HA 0.196 4.680 4.480 0.007 0.000 0.290 76 M C 0.330 176.637 176.300 0.012 0.000 0.965 76 M CA -1.333 53.973 55.300 0.010 0.000 0.930 76 M CB 2.516 35.123 32.600 0.011 0.000 1.560 76 M HN 0.093 8.391 8.290 0.013 0.000 0.438 77 K N 1.174 121.580 120.400 0.010 0.000 2.444 77 K HA -0.313 4.015 4.320 0.013 0.000 0.200 77 K C -0.713 175.896 176.600 0.015 0.000 1.045 77 K CA 0.660 56.954 56.287 0.012 0.000 0.934 77 K CB -0.280 32.226 32.500 0.009 0.000 0.756 77 K HN 0.146 8.400 8.250 0.008 0.000 0.477 78 D N 0.209 120.617 120.400 0.015 0.000 3.046 78 D HA -0.144 4.505 4.640 0.014 0.000 0.213 78 D C -0.440 175.872 176.300 0.020 0.000 1.074 78 D CA 0.950 54.960 54.000 0.016 0.000 0.785 78 D CB 0.039 40.849 40.800 0.017 0.000 1.160 78 D HN -0.506 7.776 8.370 0.013 0.096 0.524 79 T N 0.205 114.771 114.554 0.019 0.000 2.326 79 T HA -0.361 4.002 4.350 0.022 0.000 0.179 79 T C -0.715 174.002 174.700 0.028 0.000 1.021 79 T CA 1.103 63.216 62.100 0.023 0.000 1.223 79 T CB 0.363 69.244 68.868 0.021 0.000 0.968 79 T HN 0.032 8.283 8.240 0.017 0.000 0.417 80 D N 3.985 124.405 120.400 0.032 0.000 2.472 80 D HA -0.181 4.482 4.640 0.040 0.000 0.248 80 D C 0.769 177.096 176.300 0.046 0.000 1.174 80 D CA 0.639 54.664 54.000 0.040 0.000 0.883 80 D CB -0.179 40.649 40.800 0.045 0.000 1.149 80 D HN -0.007 8.381 8.370 0.030 0.000 0.488 81 S N 3.679 119.409 115.700 0.050 0.000 3.266 81 S HA 0.064 4.564 4.470 0.049 0.000 0.209 81 S C 0.556 175.198 174.600 0.069 0.000 1.409 81 S CA -2.441 55.791 58.200 0.054 0.000 1.179 81 S CB -1.171 62.058 63.200 0.049 0.000 1.218 81 S HN 0.411 8.750 8.310 0.049 0.000 0.514 82 E N 2.365 122.612 120.200 0.079 0.000 2.352 82 E HA -0.503 3.914 4.350 0.112 0.000 0.203 82 E C 1.240 177.907 176.600 0.112 0.000 1.024 82 E CA 3.192 59.656 56.400 0.108 0.000 0.842 82 E CB -0.444 29.332 29.700 0.127 0.000 0.753 82 E HN -0.373 7.960 8.360 0.071 0.070 0.508 83 E N -1.289 118.964 120.200 0.088 0.000 2.187 83 E HA -0.385 4.016 4.350 0.084 0.000 0.199 83 E C 2.463 179.119 176.600 0.093 0.000 1.004 83 E CA 2.836 59.285 56.400 0.082 0.000 0.813 83 E CB -0.725 29.012 29.700 0.061 0.000 0.736 83 E HN 0.291 8.618 8.360 0.074 0.078 0.468 84 E N -1.057 119.200 120.200 0.094 0.000 2.001 84 E HA -0.305 4.104 4.350 0.097 0.000 0.193 84 E C 2.195 178.866 176.600 0.120 0.000 0.994 84 E CA 3.182 59.643 56.400 0.102 0.000 0.815 84 E CB -0.044 29.713 29.700 0.096 0.000 0.770 84 E HN 0.089 8.368 8.360 0.088 0.134 0.453 85 I N -0.203 120.443 120.570 0.126 0.000 2.151 85 I HA -0.500 3.749 4.170 0.131 0.000 0.243 85 I C 1.950 178.156 176.117 0.148 0.000 1.080 85 I CA 4.128 65.513 61.300 0.140 0.000 1.339 85 I CB -0.416 37.679 38.000 0.158 0.000 1.039 85 I HN -0.238 8.044 8.210 0.119 0.000 0.409 86 R N -0.476 120.131 120.500 0.179 0.000 2.103 86 R HA -0.490 4.032 4.340 0.304 0.000 0.234 86 R C 2.231 178.633 176.300 0.170 0.000 1.132 86 R CA 3.957 60.185 56.100 0.213 0.000 0.925 86 R CB -0.133 30.273 30.300 0.176 0.000 0.842 86 R HN 0.414 8.678 8.270 0.172 0.109 0.430 87 E N -1.309 118.970 120.200 0.132 0.000 2.086 87 E HA -0.402 4.008 4.350 0.101 0.000 0.200 87 E C 2.131 178.826 176.600 0.158 0.000 1.012 87 E CA 3.197 59.669 56.400 0.120 0.000 0.812 87 E CB -0.290 29.472 29.700 0.104 0.000 0.743 87 E HN -0.315 8.010 8.360 0.122 0.109 0.453 88 A N -0.933 121.984 122.820 0.162 0.000 1.927 88 A HA -0.304 4.162 4.320 0.244 0.000 0.220 88 A C 2.069 179.791 177.584 0.230 0.000 1.185 88 A CA 3.104 55.258 52.037 0.196 0.000 0.639 88 A CB -0.894 18.188 19.000 0.138 0.000 0.820 88 A HN -0.037 8.200 8.150 0.144 0.000 0.451 89 F N 0.408 120.300 119.950 -0.097 0.000 2.026 89 F HA -0.449 3.823 4.527 -0.425 0.000 0.296 89 F C 1.899 177.695 175.800 -0.007 0.000 1.133 89 F CA 1.884 59.735 58.000 -0.248 0.000 1.188 89 F CB -0.597 38.147 39.000 -0.426 0.000 0.968 89 F HN -0.078 8.226 8.300 0.154 0.088 0.476 90 R N -1.210 119.409 120.500 0.198 0.000 2.140 90 R HA -0.515 3.796 4.340 -0.047 0.000 0.250 90 R C 2.223 178.611 176.300 0.146 0.000 1.150 90 R CA 3.340 59.482 56.100 0.071 0.000 0.966 90 R CB -0.213 30.110 30.300 0.038 0.000 0.869 90 R HN -0.371 8.008 8.270 0.183 0.000 0.445 91 V N -2.241 117.807 119.914 0.222 0.000 2.255 91 V HA -0.424 3.761 4.120 0.109 0.000 0.247 91 V C 1.274 177.499 176.094 0.218 0.000 1.051 91 V CA 3.964 66.383 62.300 0.199 0.000 1.018 91 V CB -0.274 31.692 31.823 0.238 0.000 0.641 91 V HN -0.426 7.901 8.190 0.240 0.007 0.445 92 F N -2.980 117.043 119.950 0.121 0.000 2.046 92 F HA -0.276 4.309 4.527 0.097 0.000 0.297 92 F C 1.198 177.068 175.800 0.116 0.000 1.123 92 F CA 2.173 60.251 58.000 0.131 0.000 1.199 92 F CB -0.018 39.081 39.000 0.166 0.000 0.972 92 F HN -0.735 7.982 8.300 0.817 0.073 0.474 93 D N -2.149 118.455 120.400 0.339 0.000 2.498 93 D HA -0.001 4.709 4.640 0.117 0.000 0.229 93 D C 0.105 176.416 176.300 0.019 0.000 1.188 93 D CA -0.466 53.601 54.000 0.113 0.000 1.028 93 D CB -0.783 39.989 40.800 -0.048 0.000 1.087 93 D HN -0.377 8.277 8.370 0.473 0.000 0.510 94 K N 5.314 125.720 120.400 0.011 0.000 1.978 94 K HA -0.386 3.925 4.320 -0.016 0.000 0.214 94 K C 0.173 176.738 176.600 -0.058 0.000 1.049 94 K CA 2.501 58.770 56.287 -0.029 0.000 0.939 94 K CB 0.262 32.730 32.500 -0.054 0.000 0.721 94 K HN -0.295 7.948 8.250 0.029 0.025 0.441 95 D N -2.478 117.878 120.400 -0.074 0.000 2.251 95 D HA -0.222 4.370 4.640 -0.080 0.000 0.215 95 D C 0.435 176.674 176.300 -0.102 0.000 1.047 95 D CA 1.370 55.316 54.000 -0.089 0.000 0.920 95 D CB 0.036 40.777 40.800 -0.098 0.000 1.186 95 D HN -0.028 8.302 8.370 -0.067 0.000 0.482 96 G N -1.652 107.063 108.800 -0.142 0.000 3.829 96 G HA2 -0.080 3.784 3.960 -0.160 0.000 0.226 96 G HA3 -0.080 3.806 3.960 -0.124 0.000 0.226 96 G C -0.887 173.880 174.900 -0.221 0.000 1.243 96 G CA -0.202 44.804 45.100 -0.158 0.000 1.211 96 G HN -0.082 8.108 8.290 -0.166 0.000 0.641 97 N N 0.379 118.881 118.700 -0.330 0.000 2.349 97 N HA 0.121 4.625 4.740 -0.393 0.000 0.180 97 N C 0.721 175.837 175.510 -0.658 0.000 1.024 97 N CA 0.163 52.881 53.050 -0.554 0.000 0.869 97 N CB 0.816 38.809 38.487 -0.823 0.000 1.022 97 N HN -0.082 8.221 8.380 -0.308 -0.108 0.433 98 G N -2.286 106.154 108.800 -0.599 0.000 2.617 98 G HA2 -0.266 3.413 3.960 -0.469 0.000 0.197 98 G HA3 -0.266 3.607 3.960 -0.145 0.000 0.197 98 G C -1.848 173.011 174.900 -0.068 0.000 1.017 98 G CA 0.027 44.914 45.100 -0.355 0.000 0.713 98 G HN 0.164 8.553 8.290 -0.525 -0.414 0.481 99 F N -2.134 117.838 119.950 0.035 0.000 2.450 99 F HA 0.568 5.369 4.527 0.234 -0.134 0.328 99 F C -0.354 175.544 175.800 0.164 0.000 1.068 99 F CA -3.665 54.420 58.000 0.143 0.000 1.007 99 F CB 1.467 40.532 39.000 0.109 0.000 1.251 99 F HN -0.917 6.452 8.300 -1.453 0.059 0.492 100 I N -0.438 120.353 120.570 0.368 0.000 2.428 100 I HA 0.104 4.407 4.170 0.221 0.000 0.296 100 I C -0.380 175.864 176.117 0.212 0.000 0.985 100 I CA -0.475 60.983 61.300 0.263 0.000 1.260 100 I CB 1.385 39.552 38.000 0.278 0.000 1.389 100 I HN -0.123 8.335 8.210 0.412 0.000 0.484 101 S N 4.253 120.047 115.700 0.156 0.000 2.689 101 S HA 0.271 4.824 4.470 0.139 0.000 0.306 101 S C 0.589 175.252 174.600 0.104 0.000 1.104 101 S CA -1.870 56.407 58.200 0.127 0.000 0.973 101 S CB 2.830 66.091 63.200 0.102 0.000 1.121 101 S HN 0.083 8.477 8.310 0.140 0.000 0.523 102 A N 2.017 124.888 122.820 0.086 0.000 1.877 102 A HA -0.255 4.109 4.320 0.072 0.000 0.216 102 A C 1.755 179.378 177.584 0.065 0.000 1.186 102 A CA 3.281 55.360 52.037 0.070 0.000 0.620 102 A CB -0.776 18.257 19.000 0.056 0.000 0.822 102 A HN 0.542 8.743 8.150 0.085 0.000 0.443 103 A N -1.618 121.242 122.820 0.066 0.000 1.855 103 A HA -0.245 4.113 4.320 0.063 0.000 0.215 103 A C 1.975 179.616 177.584 0.095 0.000 1.191 103 A CA 2.625 54.706 52.037 0.073 0.000 0.613 103 A CB -0.797 18.245 19.000 0.071 0.000 0.829 103 A HN 0.262 8.452 8.150 0.065 0.000 0.442 104 E N -1.059 119.191 120.200 0.083 0.000 2.037 104 E HA -0.418 3.969 4.350 0.061 0.000 0.214 104 E C 2.548 179.202 176.600 0.090 0.000 1.041 104 E CA 3.200 59.646 56.400 0.077 0.000 0.872 104 E CB -0.426 29.314 29.700 0.067 0.000 0.785 104 E HN -0.081 8.323 8.360 0.073 0.000 0.476 105 L N -0.729 120.548 121.223 0.090 0.000 1.978 105 L HA -0.425 3.940 4.340 0.041 0.000 0.218 105 L C 1.612 178.506 176.870 0.040 0.000 1.075 105 L CA 3.586 58.467 54.840 0.068 0.000 0.767 105 L CB -0.105 42.015 42.059 0.102 0.000 0.890 105 L HN -0.653 7.639 8.230 0.103 0.000 0.434 106 R N -2.805 117.721 120.500 0.044 0.000 2.178 106 R HA -0.543 3.793 4.340 -0.007 0.000 0.257 106 R C 2.304 178.592 176.300 -0.021 0.000 1.163 106 R CA 3.333 59.437 56.100 0.005 0.000 0.981 106 R CB -0.434 29.868 30.300 0.003 0.000 0.878 106 R HN -0.564 7.740 8.270 0.057 0.000 0.454 107 H N -2.008 117.045 119.070 -0.029 0.000 2.363 107 H HA -0.125 4.409 4.556 -0.036 0.000 0.301 107 H C 2.189 177.475 175.328 -0.070 0.000 1.074 107 H CA 3.921 59.944 56.048 -0.041 0.000 1.354 107 H CB 0.493 30.235 29.762 -0.034 0.000 1.397 107 H HN -0.200 8.026 8.280 0.141 0.139 0.516 108 V N 0.318 120.257 119.914 0.042 0.000 2.453 108 V HA -0.437 3.643 4.120 -0.067 0.000 0.247 108 V C 1.539 177.556 176.094 -0.129 0.000 1.048 108 V CA 3.645 65.890 62.300 -0.091 0.000 1.049 108 V CB -0.295 31.393 31.823 -0.225 0.000 0.672 108 V HN 0.189 8.318 8.190 0.056 0.094 0.457 109 M N -1.721 117.819 119.600 -0.100 0.000 2.200 109 M HA -0.303 4.113 4.480 -0.106 0.000 0.265 109 M C 1.816 178.073 176.300 -0.071 0.000 1.066 109 M CA 4.054 59.304 55.300 -0.083 0.000 1.127 109 M CB 0.206 32.781 32.600 -0.041 0.000 1.379 109 M HN 0.395 8.528 8.290 -0.068 0.116 0.420 110 T N 0.338 114.847 114.554 -0.074 0.000 2.915 110 T HA -0.187 4.121 4.350 -0.071 0.000 0.269 110 T C 2.329 176.981 174.700 -0.080 0.000 1.071 110 T CA 3.733 65.782 62.100 -0.085 0.000 1.132 110 T CB -0.267 68.523 68.868 -0.130 0.000 0.878 110 T HN -0.333 7.761 8.240 -0.071 0.104 0.479 111 N N 0.550 119.207 118.700 -0.071 0.000 2.457 111 N HA -0.091 4.618 4.740 -0.051 0.000 0.180 111 N C 1.064 176.529 175.510 -0.075 0.000 1.050 111 N CA 1.545 54.562 53.050 -0.056 0.000 0.906 111 N CB -0.044 38.428 38.487 -0.026 0.000 0.968 111 N HN -0.502 7.722 8.380 -0.066 0.116 0.445 112 L N -3.121 118.047 121.223 -0.091 0.000 2.265 112 L HA -0.234 4.026 4.340 -0.133 0.000 0.215 112 L C 0.264 177.076 176.870 -0.095 0.000 1.117 112 L CA 1.210 55.983 54.840 -0.111 0.000 0.782 112 L CB 0.471 42.464 42.059 -0.110 0.000 0.914 112 L HN -0.822 7.197 8.230 -0.089 0.157 0.441 113 G N -5.179 103.578 108.800 -0.072 0.000 2.164 113 G HA2 -0.290 3.638 3.960 -0.052 0.000 0.154 113 G HA3 -0.290 3.633 3.960 -0.061 0.000 0.154 113 G C -0.792 174.081 174.900 -0.044 0.000 1.014 113 G CA -0.682 44.384 45.100 -0.057 0.000 0.683 113 G HN -0.742 7.471 8.290 -0.069 0.035 0.500 114 E N -0.869 119.305 120.200 -0.044 0.000 2.370 114 E HA 0.339 4.674 4.350 -0.026 0.000 0.259 114 E C -1.787 174.794 176.600 -0.033 0.000 0.947 114 E CA -1.630 54.752 56.400 -0.031 0.000 0.809 114 E CB 3.040 32.726 29.700 -0.024 0.000 1.300 114 E HN -0.288 8.041 8.360 -0.052 0.000 0.419 115 K N 0.467 120.852 120.400 -0.025 0.000 2.449 115 K HA 0.281 4.580 4.320 -0.034 0.000 0.257 115 K C -1.153 175.435 176.600 -0.020 0.000 0.989 115 K CA -0.629 55.642 56.287 -0.026 0.000 0.916 115 K CB 0.280 32.767 32.500 -0.021 0.000 1.136 115 K HN 0.245 8.484 8.250 -0.019 0.000 0.439 116 L N 5.880 127.090 121.223 -0.023 0.000 2.353 116 L HA 0.319 4.653 4.340 -0.009 0.000 0.270 116 L C 0.081 176.942 176.870 -0.015 0.000 1.003 116 L CA -0.777 54.055 54.840 -0.014 0.000 0.862 116 L CB 0.864 42.917 42.059 -0.009 0.000 1.221 116 L HN 0.333 8.544 8.230 -0.031 0.000 0.430 117 T N 0.865 115.413 114.554 -0.011 0.000 2.600 117 T HA -0.242 4.099 4.350 -0.015 0.000 0.369 117 T C 0.531 175.229 174.700 -0.004 0.000 1.055 117 T CA -0.114 61.980 62.100 -0.010 0.000 1.051 117 T CB 1.051 69.916 68.868 -0.006 0.000 1.106 117 T HN 0.042 8.277 8.240 -0.009 0.000 0.524 118 D N -1.471 118.928 120.400 -0.002 0.000 2.289 118 D HA -0.137 4.508 4.640 0.008 0.000 0.207 118 D C 2.204 178.510 176.300 0.011 0.000 0.966 118 D CA 2.359 56.362 54.000 0.006 0.000 0.868 118 D CB 0.173 40.977 40.800 0.007 0.000 0.943 118 D HN 0.265 8.633 8.370 -0.003 0.000 0.514 119 E N -0.175 120.030 120.200 0.008 0.000 2.015 119 E HA -0.334 4.023 4.350 0.011 0.000 0.191 119 E C 1.838 178.445 176.600 0.011 0.000 0.991 119 E CA 3.341 59.747 56.400 0.009 0.000 0.802 119 E CB -0.062 29.642 29.700 0.006 0.000 0.759 119 E HN 0.141 8.472 8.360 0.004 0.032 0.447 120 E N -0.516 119.689 120.200 0.009 0.000 2.037 120 E HA -0.407 3.949 4.350 0.009 0.000 0.214 120 E C 2.498 179.108 176.600 0.017 0.000 1.041 120 E CA 2.961 59.367 56.400 0.011 0.000 0.872 120 E CB -0.147 29.558 29.700 0.008 0.000 0.785 120 E HN -0.814 7.550 8.360 0.006 0.000 0.476 121 V N -0.804 119.122 119.914 0.021 0.000 2.250 121 V HA -0.600 3.542 4.120 0.037 0.000 0.253 121 V C 1.675 177.790 176.094 0.034 0.000 1.065 121 V CA 4.586 66.905 62.300 0.032 0.000 1.039 121 V CB -0.073 31.771 31.823 0.036 0.000 0.647 121 V HN -0.463 7.737 8.190 0.016 0.000 0.446 122 D N -0.563 119.855 120.400 0.030 0.000 2.133 122 D HA -0.452 4.211 4.640 0.038 0.000 0.192 122 D C 2.063 178.379 176.300 0.026 0.000 1.001 122 D CA 3.698 57.716 54.000 0.031 0.000 0.844 122 D CB -0.200 40.614 40.800 0.025 0.000 0.944 122 D HN -0.491 7.894 8.370 0.026 0.000 0.447 123 E N -1.067 119.145 120.200 0.020 0.000 2.150 123 E HA -0.306 4.052 4.350 0.014 0.000 0.193 123 E C 2.598 179.208 176.600 0.016 0.000 0.985 123 E CA 2.796 59.205 56.400 0.015 0.000 0.814 123 E CB 0.032 29.738 29.700 0.010 0.000 0.752 123 E HN -0.173 8.126 8.360 0.018 0.072 0.466 124 M N -0.325 119.287 119.600 0.020 0.000 2.064 124 M HA -0.383 4.103 4.480 0.011 0.000 0.260 124 M C 2.423 178.738 176.300 0.025 0.000 1.073 124 M CA 4.806 60.118 55.300 0.020 0.000 1.124 124 M CB 0.435 33.053 32.600 0.029 0.000 1.326 124 M HN -0.114 8.049 8.290 0.023 0.141 0.410 125 I N -1.265 119.329 120.570 0.040 0.000 2.151 125 I HA -0.618 3.585 4.170 0.055 0.000 0.243 125 I C 1.785 177.924 176.117 0.036 0.000 1.080 125 I CA 3.975 65.305 61.300 0.050 0.000 1.339 125 I CB -0.733 37.307 38.000 0.067 0.000 1.039 125 I HN 0.427 8.559 8.210 0.044 0.104 0.409 126 R N -0.960 119.558 120.500 0.030 0.000 2.132 126 R HA -0.532 3.822 4.340 0.024 0.000 0.233 126 R C 2.635 178.942 176.300 0.013 0.000 1.125 126 R CA 3.939 60.052 56.100 0.021 0.000 0.914 126 R CB -0.243 30.067 30.300 0.017 0.000 0.845 126 R HN -0.016 8.273 8.270 0.031 0.000 0.431 127 E N -1.305 118.899 120.200 0.007 0.000 2.114 127 E HA -0.355 3.993 4.350 -0.003 0.000 0.199 127 E C 1.200 177.795 176.600 -0.007 0.000 1.008 127 E CA 2.627 59.025 56.400 -0.003 0.000 0.810 127 E CB -0.132 29.563 29.700 -0.007 0.000 0.739 127 E HN -0.692 7.673 8.360 0.008 0.000 0.456 128 A N -4.452 118.365 122.820 -0.005 0.000 1.978 128 A HA -0.230 4.070 4.320 -0.033 0.000 0.220 128 A C 0.113 177.696 177.584 -0.003 0.000 1.170 128 A CA 1.699 53.728 52.037 -0.013 0.000 0.636 128 A CB 0.097 19.095 19.000 -0.003 0.000 0.810 128 A HN -0.551 7.523 8.150 0.003 0.078 0.448 129 D N -2.679 117.727 120.400 0.010 0.000 2.316 129 D HA 0.044 4.918 4.640 0.016 -0.225 0.245 129 D C -0.209 176.094 176.300 0.005 0.000 1.171 129 D CA 0.613 54.621 54.000 0.014 0.000 0.856 129 D CB 0.526 41.339 40.800 0.022 0.000 1.090 129 D HN -0.410 7.819 8.370 0.014 0.149 0.476 130 I N 5.760 126.331 120.570 0.002 0.000 3.081 130 I HA -0.141 4.027 4.170 -0.003 0.000 0.274 130 I C 0.821 176.938 176.117 0.000 0.000 1.178 130 I CA 1.470 62.769 61.300 -0.002 0.000 1.460 130 I CB 0.722 38.718 38.000 -0.006 0.000 1.137 130 I HN -0.268 8.092 8.210 0.004 -0.148 0.443 131 D N 0.853 121.254 120.400 0.002 0.000 2.096 131 D HA -0.102 4.538 4.640 0.000 0.000 0.214 131 D C 1.039 177.340 176.300 0.001 0.000 0.974 131 D CA 0.939 54.939 54.000 0.001 0.000 0.890 131 D CB 0.091 40.892 40.800 0.001 0.000 1.016 131 D HN -0.112 8.261 8.370 0.004 0.000 0.447 132 G N -1.709 107.092 108.800 0.002 0.000 3.715 132 G HA2 -0.139 3.824 3.960 0.005 0.000 0.228 132 G HA3 -0.139 3.822 3.960 0.001 0.000 0.228 132 G C -0.579 174.322 174.900 0.001 0.000 1.825 132 G CA -0.030 45.072 45.100 0.003 0.000 1.134 132 G HN -0.387 7.904 8.290 0.001 0.000 0.556 133 D N 1.008 121.408 120.400 -0.000 0.000 2.201 133 D HA 0.026 4.658 4.640 -0.013 0.000 0.209 133 D C 1.345 177.649 176.300 0.007 0.000 0.961 133 D CA 1.174 55.169 54.000 -0.007 0.000 0.861 133 D CB 1.203 41.988 40.800 -0.024 0.000 0.997 133 D HN 0.389 9.060 8.370 0.003 -0.299 0.486 134 G N 0.153 108.965 108.800 0.020 0.000 2.307 134 G HA2 -0.325 3.655 3.960 0.033 0.000 0.210 134 G HA3 -0.325 3.655 3.960 0.034 0.000 0.210 134 G C -1.204 173.731 174.900 0.057 0.000 1.005 134 G CA -0.076 45.045 45.100 0.035 0.000 0.634 134 G HN -0.020 8.607 8.290 0.019 -0.326 0.496 135 Q N -0.791 119.046 119.800 0.062 0.000 2.351 135 Q HA 0.296 4.713 4.340 0.127 0.000 0.273 135 Q C -1.071 175.001 176.000 0.120 0.000 1.077 135 Q CA -1.997 53.875 55.803 0.115 0.000 0.843 135 Q CB 3.112 31.945 28.738 0.159 0.000 1.367 135 Q HN -0.283 7.926 8.270 0.035 0.081 0.449 136 V N 2.027 122.049 119.914 0.181 0.000 2.465 136 V HA -0.020 4.181 4.120 0.134 0.000 0.279 136 V C -0.930 175.330 176.094 0.278 0.000 1.045 136 V CA -0.273 62.141 62.300 0.190 0.000 0.938 136 V CB 0.819 32.757 31.823 0.191 0.000 0.986 136 V HN -0.174 8.142 8.190 0.210 0.000 0.467 137 N N 6.772 125.612 118.700 0.233 0.000 2.776 137 N HA 0.219 5.204 4.740 0.408 0.000 0.319 137 N C 0.665 176.413 175.510 0.397 0.000 1.316 137 N CA -1.567 51.665 53.050 0.303 0.000 0.890 137 N CB 1.909 40.483 38.487 0.145 0.000 1.165 137 N HN -0.324 8.334 8.380 0.169 -0.176 0.596 138 Y N 1.168 121.658 120.300 0.317 0.000 2.286 138 Y HA -0.308 4.564 4.550 0.537 0.000 0.293 138 Y C 1.659 177.717 175.900 0.264 0.000 1.124 138 Y CA 4.839 63.155 58.100 0.360 0.000 1.178 138 Y CB 0.582 39.192 38.460 0.251 0.000 1.010 138 Y HN 0.463 9.021 8.280 0.464 0.000 0.536 139 E N -0.724 119.690 120.200 0.356 0.000 2.051 139 E HA -0.447 4.059 4.350 0.260 0.000 0.192 139 E C 2.110 178.795 176.600 0.143 0.000 0.991 139 E CA 4.046 60.582 56.400 0.227 0.000 0.799 139 E CB -0.669 29.121 29.700 0.149 0.000 0.748 139 E HN 0.541 9.100 8.360 0.332 0.000 0.449 140 E N -1.639 118.636 120.200 0.124 0.000 2.150 140 E HA -0.263 4.104 4.350 0.028 0.000 0.193 140 E C 2.172 178.781 176.600 0.015 0.000 0.985 140 E CA 2.514 58.949 56.400 0.058 0.000 0.814 140 E CB -0.372 29.364 29.700 0.061 0.000 0.752 140 E HN 0.344 8.793 8.360 0.148 0.000 0.466 141 F N 0.966 120.849 119.950 -0.113 0.000 2.186 141 F HA -0.277 4.090 4.527 -0.265 0.000 0.299 141 F C 1.153 176.795 175.800 -0.264 0.000 1.090 141 F CA 3.257 61.090 58.000 -0.280 0.000 1.307 141 F CB 0.444 39.128 39.000 -0.526 0.000 1.019 141 F HN -0.594 7.721 8.300 0.207 0.109 0.489 142 V N 0.072 119.995 119.914 0.015 0.000 2.346 142 V HA -0.505 3.583 4.120 -0.054 0.000 0.244 142 V C 1.654 177.707 176.094 -0.069 0.000 1.037 142 V CA 4.487 66.784 62.300 -0.006 0.000 1.029 142 V CB 0.307 32.220 31.823 0.149 0.000 0.663 142 V HN 0.202 8.373 8.190 0.116 0.088 0.454 143 T N -0.136 114.400 114.554 -0.030 0.000 2.929 143 T HA -0.311 4.024 4.350 -0.024 0.000 0.271 143 T C 0.447 175.090 174.700 -0.095 0.000 1.085 143 T CA 4.475 66.551 62.100 -0.040 0.000 1.125 143 T CB -0.031 68.832 68.868 -0.010 0.000 0.874 143 T HN 0.243 8.385 8.240 0.016 0.108 0.494 144 M N -1.495 118.006 119.600 -0.165 0.000 2.325 144 M HA -0.134 4.261 4.480 -0.142 0.000 0.265 144 M C 0.949 177.097 176.300 -0.253 0.000 1.094 144 M CA 2.004 57.183 55.300 -0.201 0.000 1.161 144 M CB 0.619 33.076 32.600 -0.239 0.000 1.358 144 M HN -0.617 7.522 8.290 -0.189 0.038 0.446 145 M N -3.226 116.153 119.600 -0.369 0.000 2.447 145 M HA -0.047 4.255 4.480 -0.298 0.000 0.264 145 M C 0.414 176.596 176.300 -0.197 0.000 1.095 145 M CA 1.441 56.535 55.300 -0.344 0.000 1.125 145 M CB 1.132 33.402 32.600 -0.549 0.000 1.389 145 M HN -0.670 7.346 8.290 -0.457 0.000 0.459 146 T N 1.650 116.114 114.554 -0.151 0.000 2.749 146 T HA -0.003 4.307 4.350 -0.067 0.000 0.295 146 T C -1.064 173.595 174.700 -0.068 0.000 0.936 146 T CA 0.990 63.043 62.100 -0.077 0.000 1.060 146 T CB 0.480 69.327 68.868 -0.035 0.000 0.904 146 T HN -0.166 7.844 8.240 -0.171 0.128 0.500 147 S N 7.738 123.403 115.700 -0.057 0.000 2.381 147 S HA 0.148 4.590 4.470 -0.047 0.000 0.193 147 S C -1.711 172.866 174.600 -0.037 0.000 1.287 147 S CA 0.042 58.212 58.200 -0.051 0.000 1.199 147 S CB -0.396 62.764 63.200 -0.066 0.000 1.214 147 S HN 0.291 8.569 8.310 -0.052 0.000 0.444 148 K N 0.000 120.384 120.400 -0.026 0.000 2.780 148 K HA 0.000 4.307 4.320 -0.021 0.000 0.191 148 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 148 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 148 K HN 0.000 8.236 8.250 -0.024 0.000 0.543