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 2k61_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGDGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMTAK 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 3 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 3 Q C 0.000 176.004 176.000 0.007 0.000 1.003 3 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 3 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 4 L N 3.681 124.910 121.223 0.010 0.000 2.283 4 L HA 0.149 4.640 4.340 0.029 -0.133 0.287 4 L C -0.179 176.686 176.870 -0.008 0.000 1.073 4 L CA -0.332 54.519 54.840 0.017 0.000 0.822 4 L CB 0.292 42.371 42.059 0.034 0.000 1.186 4 L HN -0.076 8.158 8.230 0.007 0.000 0.436 5 T N 2.748 117.284 114.554 -0.030 0.000 2.918 5 T HA 0.254 4.586 4.350 -0.029 0.000 0.283 5 T C 0.891 175.552 174.700 -0.065 0.000 1.001 5 T CA -1.472 60.601 62.100 -0.044 0.000 1.041 5 T CB 2.737 71.576 68.868 -0.049 0.000 1.028 5 T HN -0.014 8.485 8.240 -0.034 -0.280 0.511 6 E N 2.111 122.281 120.200 -0.050 0.000 2.130 6 E HA -0.514 3.811 4.350 -0.041 0.000 0.196 6 E C 2.092 178.642 176.600 -0.083 0.000 0.998 6 E CA 4.085 60.455 56.400 -0.050 0.000 0.806 6 E CB -0.526 29.156 29.700 -0.029 0.000 0.738 6 E HN 0.623 8.961 8.360 -0.037 0.000 0.459 7 E N -1.180 118.964 120.200 -0.093 0.000 2.085 7 E HA -0.289 4.004 4.350 -0.093 0.000 0.194 7 E C 2.170 178.641 176.600 -0.215 0.000 0.994 7 E CA 2.712 59.041 56.400 -0.118 0.000 0.801 7 E CB -0.703 28.939 29.700 -0.095 0.000 0.743 7 E HN 0.232 8.537 8.360 -0.075 0.010 0.453 8 Q N -1.261 118.367 119.800 -0.286 0.000 2.079 8 Q HA -0.251 3.887 4.340 -0.639 -0.181 0.200 8 Q C 2.781 178.264 176.000 -0.862 0.000 0.974 8 Q CA 2.690 58.132 55.803 -0.602 0.000 0.840 8 Q CB 0.287 28.745 28.738 -0.466 0.000 0.898 8 Q HN -0.822 7.240 8.270 -0.203 0.087 0.430 9 I N -0.720 119.620 120.570 -0.383 0.000 2.286 9 I HA -0.499 3.643 4.170 -0.047 0.000 0.248 9 I C 1.608 177.665 176.117 -0.101 0.000 1.115 9 I CA 3.521 64.725 61.300 -0.160 0.000 1.392 9 I CB -0.495 37.484 38.000 -0.034 0.000 1.065 9 I HN -0.301 7.761 8.210 -0.246 0.000 0.418 10 A N -0.904 121.846 122.820 -0.118 0.000 1.930 10 A HA -0.300 4.038 4.320 0.032 0.000 0.217 10 A C 2.035 179.599 177.584 -0.034 0.000 1.175 10 A CA 3.236 55.251 52.037 -0.036 0.000 0.627 10 A CB -1.010 17.967 19.000 -0.038 0.000 0.815 10 A HN -0.192 7.849 8.150 -0.155 0.016 0.443 11 E N -1.554 118.548 120.200 -0.163 0.000 2.208 11 E HA -0.078 4.537 4.350 -0.012 -0.273 0.193 11 E C 2.585 179.221 176.600 0.060 0.000 0.988 11 E CA 2.063 58.402 56.400 -0.103 0.000 0.828 11 E CB -0.008 29.562 29.700 -0.216 0.000 0.763 11 E HN -0.687 7.406 8.360 -0.293 0.091 0.478 12 F N -0.660 119.296 119.950 0.010 0.000 2.187 12 F HA -0.023 4.475 4.527 -0.048 0.000 0.295 12 F C 2.063 177.912 175.800 0.083 0.000 1.091 12 F CA -0.119 57.865 58.000 -0.026 0.000 1.308 12 F CB -0.493 38.435 39.000 -0.120 0.000 1.030 12 F HN -0.386 7.631 8.300 -0.268 0.123 0.487 13 K N -0.030 120.560 120.400 0.316 0.000 2.152 13 K HA -0.438 4.191 4.320 0.515 0.000 0.206 13 K C 2.042 178.879 176.600 0.396 0.000 1.048 13 K CA 3.654 60.179 56.287 0.397 0.000 0.933 13 K CB -0.306 32.397 32.500 0.338 0.000 0.721 13 K HN -0.028 8.364 8.250 0.236 0.000 0.447 14 E N -1.991 118.378 120.200 0.283 0.000 2.110 14 E HA -0.315 4.169 4.350 0.224 0.000 0.193 14 E C 2.126 178.911 176.600 0.308 0.000 0.988 14 E CA 2.586 59.133 56.400 0.245 0.000 0.804 14 E CB -0.331 29.471 29.700 0.170 0.000 0.745 14 E HN -0.565 7.916 8.360 0.230 0.017 0.458 15 A N -0.732 122.308 122.820 0.367 0.000 1.898 15 A HA -0.187 4.387 4.320 0.423 0.000 0.216 15 A C 1.718 179.722 177.584 0.700 0.000 1.181 15 A CA 2.629 54.955 52.037 0.481 0.000 0.620 15 A CB -0.742 18.500 19.000 0.404 0.000 0.819 15 A HN -0.600 7.660 8.150 0.337 0.092 0.442 16 F N -0.603 119.678 119.950 0.552 0.000 2.161 16 F HA -0.430 4.513 4.527 0.694 0.000 0.300 16 F C 1.573 177.606 175.800 0.388 0.000 1.089 16 F CA 3.457 61.810 58.000 0.588 0.000 1.282 16 F CB 0.136 39.500 39.000 0.608 0.000 1.010 16 F HN -0.428 8.294 8.300 0.703 0.000 0.485 17 S N -2.263 113.666 115.700 0.381 0.000 2.447 17 S HA -0.290 4.232 4.470 0.087 0.000 0.233 17 S C 0.572 175.228 174.600 0.094 0.000 1.006 17 S CA 2.397 60.704 58.200 0.179 0.000 0.957 17 S CB 0.041 63.365 63.200 0.208 0.000 0.773 17 S HN -0.387 8.214 8.310 0.505 0.012 0.507 18 L N 0.102 121.425 121.223 0.166 0.000 2.162 18 L HA -0.098 4.257 4.340 0.025 0.000 0.205 18 L C 0.690 177.547 176.870 -0.023 0.000 1.086 18 L CA 1.867 56.748 54.840 0.070 0.000 0.778 18 L CB 0.375 42.486 42.059 0.086 0.000 0.928 18 L HN -0.661 7.575 8.230 0.287 0.166 0.446 19 F N -2.016 117.897 119.950 -0.063 0.000 2.146 19 F HA -0.259 4.213 4.527 -0.092 0.000 0.298 19 F C 0.570 176.229 175.800 -0.236 0.000 1.096 19 F CA 3.038 60.947 58.000 -0.153 0.000 1.275 19 F CB 0.309 39.163 39.000 -0.244 0.000 1.008 19 F HN -0.456 8.111 8.300 0.444 0.000 0.480 20 D N -2.062 118.242 120.400 -0.160 0.000 2.346 20 D HA -0.132 4.527 4.640 -0.199 -0.138 0.260 20 D C 0.147 176.378 176.300 -0.115 0.000 1.252 20 D CA 1.444 55.314 54.000 -0.217 0.000 0.895 20 D CB -0.287 40.292 40.800 -0.368 0.000 1.097 20 D HN -0.625 7.622 8.370 -0.206 0.000 0.489 21 K N 5.232 125.579 120.400 -0.089 0.000 2.098 21 K HA -0.106 4.177 4.320 -0.063 0.000 0.203 21 K C 1.034 177.604 176.600 -0.049 0.000 1.051 21 K CA 1.472 57.720 56.287 -0.064 0.000 0.957 21 K CB 0.353 32.818 32.500 -0.058 0.000 0.738 21 K HN 0.109 8.602 8.250 -0.090 -0.297 0.447 22 D N -4.043 116.328 120.400 -0.049 0.000 2.379 22 D HA 0.006 4.630 4.640 -0.027 0.000 0.208 22 D C 0.888 177.170 176.300 -0.030 0.000 1.065 22 D CA -0.132 53.848 54.000 -0.033 0.000 0.848 22 D CB 0.644 41.429 40.800 -0.026 0.000 0.949 22 D HN -0.736 7.761 8.370 -0.057 -0.162 0.509 23 G N 1.285 110.056 108.800 -0.048 0.000 2.370 23 G HA2 -0.350 3.691 3.960 -0.069 0.000 0.295 23 G HA3 -0.350 3.599 3.960 -0.017 0.000 0.295 23 G C 0.121 175.018 174.900 -0.004 0.000 1.045 23 G CA 0.967 46.046 45.100 -0.035 0.000 1.199 23 G HN 0.079 8.279 8.290 -0.071 0.047 0.513 24 D N 0.473 120.870 120.400 -0.004 0.000 2.379 24 D HA -0.070 4.581 4.640 0.018 0.000 0.208 24 D C 1.196 177.534 176.300 0.063 0.000 1.065 24 D CA -0.501 53.511 54.000 0.020 0.000 0.848 24 D CB 0.961 41.766 40.800 0.008 0.000 0.949 24 D HN -0.369 8.085 8.370 -0.031 -0.103 0.509 25 G N 0.737 109.607 108.800 0.118 0.000 2.213 25 G HA2 -0.343 3.864 3.960 0.413 0.000 0.226 25 G HA3 -0.343 3.723 3.960 0.177 0.000 0.226 25 G C -1.281 173.818 174.900 0.331 0.000 0.992 25 G CA 0.207 45.464 45.100 0.261 0.000 0.632 25 G HN -0.234 8.221 8.290 0.072 -0.122 0.511 26 T N -2.098 112.547 114.554 0.152 0.000 2.916 26 T HA 0.452 5.084 4.350 0.193 -0.166 0.292 26 T C -0.958 173.729 174.700 -0.022 0.000 1.055 26 T CA -2.769 59.394 62.100 0.104 0.000 1.009 26 T CB 3.152 72.055 68.868 0.059 0.000 1.118 26 T HN -0.751 7.763 8.240 0.078 -0.228 0.497 27 I N 2.947 123.479 120.570 -0.064 0.000 2.382 27 I HA 0.396 4.682 4.170 -0.143 -0.201 0.285 27 I C 0.340 176.404 176.117 -0.088 0.000 1.007 27 I CA -1.412 59.800 61.300 -0.146 0.000 1.142 27 I CB 1.591 39.394 38.000 -0.329 0.000 1.289 27 I HN -0.348 7.830 8.210 -0.023 0.019 0.453 28 T N 4.016 118.537 114.554 -0.056 0.000 2.824 28 T HA 0.440 4.773 4.350 -0.029 0.000 0.277 28 T C 1.846 176.533 174.700 -0.022 0.000 0.975 28 T CA -1.875 60.206 62.100 -0.032 0.000 0.966 28 T CB 1.838 70.693 68.868 -0.022 0.000 1.054 28 T HN 0.165 8.653 8.240 -0.057 -0.282 0.533 29 T N -2.770 111.777 114.554 -0.012 0.000 2.881 29 T HA -0.352 4.000 4.350 0.004 0.000 0.270 29 T C 1.772 176.474 174.700 0.003 0.000 1.068 29 T CA 3.956 66.055 62.100 -0.001 0.000 1.131 29 T CB -0.410 68.458 68.868 -0.000 0.000 0.871 29 T HN 0.536 8.769 8.240 -0.012 0.000 0.479 30 K N 1.725 122.121 120.400 -0.006 0.000 2.025 30 K HA -0.277 4.038 4.320 -0.009 0.000 0.207 30 K C 1.862 178.454 176.600 -0.013 0.000 1.049 30 K CA 3.242 59.523 56.287 -0.011 0.000 0.933 30 K CB -0.230 32.261 32.500 -0.016 0.000 0.714 30 K HN -0.493 7.722 8.250 -0.010 0.030 0.438 31 E N -1.037 119.155 120.200 -0.013 0.000 2.107 31 E HA -0.264 4.062 4.350 -0.040 0.000 0.191 31 E C 2.562 179.186 176.600 0.039 0.000 0.982 31 E CA 2.463 58.855 56.400 -0.014 0.000 0.809 31 E CB -0.142 29.543 29.700 -0.026 0.000 0.756 31 E HN -0.734 7.616 8.360 -0.015 0.000 0.459 32 L N -0.529 120.750 121.223 0.094 0.000 2.083 32 L HA -0.254 4.391 4.340 0.509 0.000 0.209 32 L C 1.664 178.617 176.870 0.138 0.000 1.083 32 L CA 2.886 57.855 54.840 0.215 0.000 0.752 32 L CB -0.025 42.099 42.059 0.109 0.000 0.899 32 L HN -0.091 8.165 8.230 0.044 0.000 0.433 33 G N -5.370 103.460 108.800 0.049 0.000 2.623 33 G HA2 -0.092 3.890 3.960 0.037 0.000 0.214 33 G HA3 -0.092 3.874 3.960 0.010 0.000 0.214 33 G C 0.359 175.243 174.900 -0.026 0.000 1.138 33 G CA 2.022 47.132 45.100 0.018 0.000 0.794 33 G HN -0.322 7.977 8.290 0.034 0.012 0.535 34 T N 4.221 118.742 114.554 -0.056 0.000 2.812 34 T HA -0.275 4.032 4.350 -0.072 0.000 0.264 34 T C 1.620 176.230 174.700 -0.151 0.000 1.042 34 T CA 5.026 67.069 62.100 -0.095 0.000 1.140 34 T CB -0.163 68.644 68.868 -0.102 0.000 0.870 34 T HN -0.829 7.227 8.240 -0.042 0.158 0.445 35 V N 1.826 121.586 119.914 -0.255 0.000 2.488 35 V HA -0.232 3.706 4.120 -0.304 0.000 0.246 35 V C 1.765 177.743 176.094 -0.192 0.000 1.046 35 V CA 3.627 65.707 62.300 -0.367 0.000 1.053 35 V CB -0.217 31.037 31.823 -0.948 0.000 0.679 35 V HN -0.848 7.185 8.190 -0.262 0.000 0.458 36 M N -0.703 118.846 119.600 -0.084 0.000 2.279 36 M HA -0.415 4.075 4.480 0.017 0.000 0.264 36 M C 1.804 178.085 176.300 -0.032 0.000 1.062 36 M CA 3.981 59.279 55.300 -0.003 0.000 1.099 36 M CB -0.434 32.201 32.600 0.058 0.000 1.394 36 M HN -0.755 7.494 8.290 -0.068 0.000 0.426 37 R N -0.613 119.857 120.500 -0.050 0.000 2.073 37 R HA -0.128 4.453 4.340 -0.035 -0.262 0.234 37 R C 2.988 179.250 176.300 -0.063 0.000 1.134 37 R CA 2.636 58.707 56.100 -0.048 0.000 0.952 37 R CB -0.327 29.944 30.300 -0.048 0.000 0.850 37 R HN -0.441 7.766 8.270 -0.061 0.027 0.433 38 S N -0.735 114.913 115.700 -0.086 0.000 2.555 38 S HA -0.153 4.263 4.470 -0.089 0.000 0.230 38 S C 1.002 175.534 174.600 -0.114 0.000 0.978 38 S CA 2.410 60.551 58.200 -0.100 0.000 0.934 38 S CB -0.638 62.492 63.200 -0.116 0.000 0.766 38 S HN -0.396 7.856 8.310 -0.097 0.000 0.533 39 L N -1.166 119.998 121.223 -0.098 0.000 2.611 39 L HA 0.011 4.256 4.340 -0.159 0.000 0.229 39 L C -0.024 176.782 176.870 -0.107 0.000 1.137 39 L CA -0.419 54.356 54.840 -0.109 0.000 0.901 39 L CB -0.522 41.505 42.059 -0.054 0.000 1.098 39 L HN -0.992 6.987 8.230 -0.080 0.203 0.456 40 G N -2.677 106.069 108.800 -0.091 0.000 2.176 40 G HA2 -0.409 3.509 3.960 -0.071 0.000 0.253 40 G HA3 -0.409 3.494 3.960 -0.096 0.000 0.253 40 G C -0.480 174.390 174.900 -0.049 0.000 0.979 40 G CA 0.005 45.059 45.100 -0.078 0.000 0.641 40 G HN -0.488 7.661 8.290 -0.085 0.090 0.530 41 Q N 0.129 119.906 119.800 -0.037 0.000 2.215 41 Q HA 0.118 4.447 4.340 -0.018 0.000 0.256 41 Q C -1.685 174.306 176.000 -0.015 0.000 0.972 41 Q CA -1.224 54.568 55.803 -0.018 0.000 0.889 41 Q CB 2.065 30.802 28.738 -0.002 0.000 1.281 41 Q HN -0.588 7.592 8.270 -0.042 0.065 0.456 42 N N -0.095 118.599 118.700 -0.009 0.000 2.750 42 N HA 0.288 5.022 4.740 -0.010 0.000 0.253 42 N C -2.232 173.277 175.510 -0.001 0.000 1.408 42 N CA -2.559 50.486 53.050 -0.008 0.000 0.780 42 N CB 1.447 39.927 38.487 -0.011 0.000 1.191 42 N HN 0.223 8.599 8.380 -0.006 0.000 0.511 43 P HA 0.362 4.926 4.420 0.008 -0.138 0.282 43 P C -0.831 176.472 177.300 0.006 0.000 1.249 43 P CA -0.792 62.314 63.100 0.009 0.000 0.806 43 P CB 1.623 33.335 31.700 0.019 0.000 0.984 44 T N -0.329 114.228 114.554 0.005 0.000 2.814 44 T HA 0.085 4.436 4.350 0.001 0.000 0.284 44 T C 1.336 176.038 174.700 0.004 0.000 0.998 44 T CA -1.632 60.470 62.100 0.003 0.000 0.935 44 T CB 1.522 70.391 68.868 0.002 0.000 1.167 44 T HN -0.241 8.250 8.240 0.006 -0.247 0.545 45 E N 0.396 120.597 120.200 0.002 0.000 2.051 45 E HA -0.340 4.011 4.350 0.003 0.000 0.192 45 E C 2.017 178.619 176.600 0.003 0.000 0.991 45 E CA 3.487 59.888 56.400 0.002 0.000 0.799 45 E CB -0.867 28.833 29.700 -0.000 0.000 0.748 45 E HN 0.489 8.850 8.360 0.001 0.000 0.449 46 A N -2.225 120.596 122.820 0.003 0.000 1.933 46 A HA -0.166 4.156 4.320 0.003 0.000 0.218 46 A C 2.451 180.038 177.584 0.005 0.000 1.175 46 A CA 2.696 54.735 52.037 0.003 0.000 0.628 46 A CB -0.820 18.181 19.000 0.002 0.000 0.814 46 A HN 0.103 8.254 8.150 0.002 0.000 0.444 47 E N -0.973 119.231 120.200 0.007 0.000 2.072 47 E HA -0.259 4.096 4.350 0.009 0.000 0.190 47 E C 2.595 179.203 176.600 0.014 0.000 0.982 47 E CA 2.518 58.924 56.400 0.010 0.000 0.803 47 E CB 0.029 29.736 29.700 0.011 0.000 0.755 47 E HN -0.745 7.604 8.360 0.006 0.014 0.453 48 L N -2.009 119.223 121.223 0.014 0.000 2.201 48 L HA -0.206 4.149 4.340 0.026 0.000 0.212 48 L C 2.508 179.385 176.870 0.012 0.000 1.105 48 L CA 2.394 57.245 54.840 0.018 0.000 0.775 48 L CB -0.214 41.855 42.059 0.017 0.000 0.913 48 L HN -0.142 8.095 8.230 0.011 0.000 0.440 49 Q N -0.738 119.066 119.800 0.007 0.000 2.083 49 Q HA -0.337 4.004 4.340 0.002 0.000 0.198 49 Q C 1.922 177.925 176.000 0.005 0.000 0.969 49 Q CA 2.767 58.572 55.803 0.004 0.000 0.838 49 Q CB -0.655 28.084 28.738 0.003 0.000 0.900 49 Q HN -0.526 7.620 8.270 0.007 0.128 0.436 50 D N 0.007 120.411 120.400 0.006 0.000 2.144 50 D HA -0.242 4.401 4.640 0.005 0.000 0.200 50 D C 2.405 178.710 176.300 0.008 0.000 0.978 50 D CA 3.144 57.148 54.000 0.006 0.000 0.833 50 D CB -0.218 40.586 40.800 0.007 0.000 0.961 50 D HN -0.596 7.778 8.370 0.007 0.000 0.470 51 M N -1.742 117.866 119.600 0.013 0.000 2.213 51 M HA -0.274 4.417 4.480 0.017 -0.201 0.263 51 M C 2.133 178.440 176.300 0.012 0.000 1.062 51 M CA 3.548 58.859 55.300 0.018 0.000 1.105 51 M CB 0.296 32.914 32.600 0.029 0.000 1.385 51 M HN -0.731 7.553 8.290 0.014 0.014 0.417 52 I N -2.515 118.058 120.570 0.005 0.000 2.406 52 I HA -0.434 3.732 4.170 -0.008 0.000 0.249 52 I C 1.599 177.716 176.117 0.001 0.000 1.122 52 I CA 2.733 64.031 61.300 -0.003 0.000 1.431 52 I CB -0.068 37.926 38.000 -0.011 0.000 1.087 52 I HN -0.742 7.361 8.210 0.006 0.111 0.424 53 N N -0.225 118.476 118.700 0.002 0.000 2.364 53 N HA -0.240 4.501 4.740 0.001 0.000 0.183 53 N C 1.722 177.233 175.510 0.001 0.000 1.022 53 N CA 2.351 55.402 53.050 0.002 0.000 0.883 53 N CB -0.629 37.859 38.487 0.002 0.000 0.965 53 N HN -0.428 7.868 8.380 0.003 0.086 0.438 54 E N -2.797 117.404 120.200 0.002 0.000 2.097 54 E HA -0.327 4.022 4.350 -0.002 0.000 0.196 54 E C 1.000 177.599 176.600 -0.003 0.000 1.000 54 E CA 2.656 59.056 56.400 -0.000 0.000 0.804 54 E CB 0.381 30.081 29.700 0.001 0.000 0.740 54 E HN -0.383 7.943 8.360 0.005 0.037 0.454 55 V N -10.370 109.546 119.914 0.002 0.000 3.605 55 V HA 0.215 4.330 4.120 -0.008 0.000 0.284 55 V C -0.894 175.201 176.094 0.003 0.000 1.386 55 V CA -1.280 61.020 62.300 0.000 0.000 1.053 55 V CB 0.957 32.785 31.823 0.009 0.000 0.857 55 V HN -0.851 7.333 8.190 0.006 0.010 0.436 56 D N 1.937 122.339 120.400 0.004 0.000 2.336 56 D HA 0.016 4.831 4.640 0.007 -0.171 0.249 56 D C -0.583 175.718 176.300 0.002 0.000 1.213 56 D CA -0.098 53.904 54.000 0.004 0.000 0.870 56 D CB 0.697 41.499 40.800 0.003 0.000 1.076 56 D HN -0.667 7.590 8.370 0.003 0.115 0.483 57 A N 5.312 128.134 122.820 0.003 0.000 2.704 57 A HA 0.336 4.657 4.320 0.001 0.000 0.260 57 A C -0.160 177.426 177.584 0.003 0.000 1.144 57 A CA 0.484 52.522 52.037 0.001 0.000 0.985 57 A CB 0.894 19.894 19.000 -0.001 0.000 1.256 57 A HN 0.325 8.478 8.150 0.004 0.000 0.598 58 D N 0.101 120.505 120.400 0.006 0.000 2.379 58 D HA -0.016 4.627 4.640 0.006 0.000 0.208 58 D C 0.438 176.743 176.300 0.007 0.000 1.065 58 D CA 0.618 54.623 54.000 0.007 0.000 0.848 58 D CB 0.201 41.007 40.800 0.011 0.000 0.949 58 D HN -0.061 8.313 8.370 0.007 0.000 0.509 59 G N 0.214 109.017 108.800 0.006 0.000 2.303 59 G HA2 -0.354 3.609 3.960 0.004 0.000 0.260 59 G HA3 -0.354 3.609 3.960 0.005 0.000 0.260 59 G C -0.357 174.547 174.900 0.007 0.000 1.106 59 G CA 0.170 45.273 45.100 0.005 0.000 0.900 59 G HN -0.069 8.177 8.290 0.006 0.047 0.495 60 D N -1.542 118.862 120.400 0.008 0.000 2.473 60 D HA -0.014 4.631 4.640 0.008 0.000 0.242 60 D C 1.091 177.395 176.300 0.006 0.000 1.106 60 D CA -0.427 53.579 54.000 0.009 0.000 0.854 60 D CB 1.441 42.250 40.800 0.015 0.000 1.192 60 D HN -0.391 8.181 8.370 0.008 -0.197 0.503 61 G N 2.198 111.001 108.800 0.004 0.000 2.148 61 G HA2 -0.408 3.634 3.960 0.000 0.000 0.254 61 G HA3 -0.408 3.553 3.960 0.000 0.000 0.254 61 G C -1.067 173.831 174.900 -0.003 0.000 0.981 61 G CA 0.583 45.684 45.100 0.001 0.000 0.670 61 G HN -0.139 8.515 8.290 0.005 -0.360 0.528 62 T N -3.836 110.718 114.554 0.000 0.000 2.831 62 T HA 0.507 4.945 4.350 -0.019 -0.100 0.287 62 T C -0.929 173.769 174.700 -0.003 0.000 1.070 62 T CA -2.751 59.345 62.100 -0.006 0.000 1.010 62 T CB 3.669 72.538 68.868 0.002 0.000 1.264 62 T HN -0.549 7.917 8.240 0.006 -0.223 0.532 63 I N 1.531 122.090 120.570 -0.019 0.000 2.405 63 I HA 0.108 4.445 4.170 0.020 -0.156 0.280 63 I C -0.574 175.603 176.117 0.099 0.000 1.027 63 I CA -0.764 60.533 61.300 -0.004 0.000 1.161 63 I CB 0.884 38.808 38.000 -0.127 0.000 1.300 63 I HN -0.078 8.073 8.210 -0.040 0.035 0.463 64 D N 6.664 127.142 120.400 0.129 0.000 2.380 64 D HA 0.235 5.262 4.640 0.273 -0.223 0.254 64 D C 1.107 177.545 176.300 0.230 0.000 1.288 64 D CA 1.202 55.326 54.000 0.206 0.000 1.008 64 D CB 1.059 41.934 40.800 0.126 0.000 1.099 64 D HN -0.714 7.918 8.370 0.083 -0.213 0.537 65 F N 0.906 120.793 119.950 -0.106 0.000 2.075 65 F HA -0.084 3.636 4.527 -1.344 0.000 0.297 65 F C -1.356 174.280 175.800 -0.274 0.000 1.113 65 F CA 4.448 62.108 58.000 -0.566 0.000 1.218 65 F CB -1.898 36.794 39.000 -0.513 0.000 0.984 65 F HN 0.048 8.497 8.300 0.249 0.000 0.472 66 P HA -0.219 3.955 4.420 -0.410 0.000 0.223 66 P C 1.005 178.210 177.300 -0.158 0.000 1.151 66 P CA 2.222 65.175 63.100 -0.245 0.000 0.787 66 P CB -0.568 31.078 31.700 -0.090 0.000 0.788 67 E N -2.160 118.004 120.200 -0.060 0.000 2.107 67 E HA -0.290 4.043 4.350 -0.028 0.000 0.191 67 E C 1.857 178.485 176.600 0.046 0.000 0.982 67 E CA 3.149 59.547 56.400 -0.003 0.000 0.809 67 E CB -0.546 29.178 29.700 0.040 0.000 0.756 67 E HN -0.214 8.001 8.360 -0.027 0.129 0.459 68 F N 1.294 121.153 119.950 -0.151 0.000 2.163 68 F HA -0.123 4.315 4.527 -0.148 0.000 0.297 68 F C 1.167 176.805 175.800 -0.270 0.000 1.094 68 F CA 1.064 58.972 58.000 -0.154 0.000 1.290 68 F CB 0.213 39.234 39.000 0.035 0.000 1.017 68 F HN -0.410 7.970 8.300 0.133 0.000 0.483 69 L N -2.086 118.954 121.223 -0.306 0.000 2.012 69 L HA -0.473 3.594 4.340 -0.455 0.000 0.210 69 L C 2.176 178.818 176.870 -0.380 0.000 1.073 69 L CA 3.611 58.206 54.840 -0.410 0.000 0.748 69 L CB -0.631 41.162 42.059 -0.443 0.000 0.891 69 L HN -0.293 7.752 8.230 -0.309 0.000 0.431 70 T N -0.908 113.490 114.554 -0.260 0.000 2.821 70 T HA -0.366 3.874 4.350 -0.184 0.000 0.267 70 T C 1.446 176.004 174.700 -0.236 0.000 1.046 70 T CA 4.442 66.421 62.100 -0.201 0.000 1.139 70 T CB -0.245 68.549 68.868 -0.125 0.000 0.871 70 T HN -0.653 7.453 8.240 -0.223 0.000 0.454 71 M N 2.141 121.594 119.600 -0.244 0.000 2.099 71 M HA -0.348 4.034 4.480 -0.163 0.000 0.262 71 M C 1.326 177.389 176.300 -0.396 0.000 1.067 71 M CA 3.680 58.840 55.300 -0.234 0.000 1.124 71 M CB 0.087 32.619 32.600 -0.113 0.000 1.353 71 M HN -0.742 7.318 8.290 -0.211 0.104 0.410 72 M N -2.959 116.230 119.600 -0.684 0.000 2.460 72 M HA -0.303 3.782 4.480 -0.658 0.000 0.263 72 M C 2.118 177.801 176.300 -1.030 0.000 1.071 72 M CA 2.961 57.702 55.300 -0.931 0.000 1.096 72 M CB -0.350 31.459 32.600 -1.319 0.000 1.408 72 M HN 0.291 8.144 8.290 -0.728 0.000 0.463 73 A N -0.734 121.603 122.820 -0.805 0.000 1.930 73 A HA -0.170 3.943 4.320 -0.345 0.000 0.215 73 A C 1.060 178.540 177.584 -0.173 0.000 1.176 73 A CA 3.009 54.807 52.037 -0.398 0.000 0.632 73 A CB -0.465 18.432 19.000 -0.171 0.000 0.819 73 A HN -0.325 7.270 8.150 -0.672 0.151 0.445 74 R N -4.478 115.911 120.500 -0.185 0.000 2.297 74 R HA -0.054 4.248 4.340 -0.064 0.000 0.197 74 R C 1.188 177.434 176.300 -0.091 0.000 0.943 74 R CA 1.881 57.920 56.100 -0.102 0.000 1.038 74 R CB 0.016 30.263 30.300 -0.088 0.000 0.957 74 R HN -0.564 7.561 8.270 -0.243 0.000 0.484 75 K N -2.567 117.751 120.400 -0.137 0.000 2.312 75 K HA 0.074 4.362 4.320 -0.053 0.000 0.206 75 K C -0.081 176.487 176.600 -0.053 0.000 1.121 75 K CA -0.184 56.048 56.287 -0.091 0.000 0.923 75 K CB 1.268 33.700 32.500 -0.113 0.000 1.162 75 K HN -0.577 7.371 8.250 -0.222 0.168 0.478 76 M N 1.864 121.415 119.600 -0.082 0.000 2.193 76 M HA -0.137 4.373 4.480 0.050 0.000 0.342 76 M C -0.974 175.389 176.300 0.106 0.000 1.413 76 M CA 0.924 56.247 55.300 0.039 0.000 1.191 76 M CB -0.242 32.426 32.600 0.115 0.000 1.633 76 M HN -0.431 7.625 8.290 -0.207 0.110 0.458 77 K N 2.590 123.039 120.400 0.081 0.000 2.593 77 K HA 0.156 4.529 4.320 0.089 0.000 0.208 77 K C -0.470 176.170 176.600 0.067 0.000 1.051 77 K CA -1.400 54.931 56.287 0.073 0.000 1.111 77 K CB -0.100 32.428 32.500 0.046 0.000 0.849 77 K HN 0.344 8.635 8.250 0.068 0.000 0.479 78 D N -2.973 117.477 120.400 0.083 0.000 4.508 78 D HA -0.395 4.285 4.640 0.067 0.000 0.178 78 D C 0.181 176.509 176.300 0.047 0.000 0.644 78 D CA 2.549 56.583 54.000 0.058 0.000 1.244 78 D CB -1.236 39.581 40.800 0.029 0.000 0.727 78 D HN 0.118 8.474 8.370 0.114 0.083 0.495 79 T N 6.087 120.658 114.554 0.029 0.000 2.738 79 T HA -0.032 4.332 4.350 0.023 0.000 0.294 79 T C -0.343 174.378 174.700 0.034 0.000 0.914 79 T CA 0.995 63.108 62.100 0.023 0.000 1.052 79 T CB -0.149 68.722 68.868 0.003 0.000 0.897 79 T HN -0.104 8.149 8.240 0.022 0.000 0.522 80 D N 6.517 126.949 120.400 0.052 0.000 2.478 80 D HA 0.129 4.798 4.640 0.049 0.000 0.269 80 D C -0.141 176.193 176.300 0.056 0.000 1.232 80 D CA -0.239 53.797 54.000 0.059 0.000 1.059 80 D CB 1.311 42.159 40.800 0.080 0.000 1.104 80 D HN 0.068 8.474 8.370 0.061 0.000 0.566 81 S N -0.656 115.079 115.700 0.059 0.000 2.655 81 S HA 0.006 4.502 4.470 0.043 0.000 0.265 81 S C 0.825 175.473 174.600 0.081 0.000 1.240 81 S CA -0.511 57.722 58.200 0.056 0.000 0.986 81 S CB 1.391 64.620 63.200 0.049 0.000 0.985 81 S HN 0.030 8.376 8.310 0.060 0.000 0.562 82 E N 1.071 121.317 120.200 0.076 0.000 2.153 82 E HA -0.334 4.086 4.350 0.117 0.000 0.194 82 E C 1.852 178.544 176.600 0.155 0.000 0.988 82 E CA 3.084 59.551 56.400 0.112 0.000 0.811 82 E CB -0.514 29.239 29.700 0.088 0.000 0.746 82 E HN 0.692 9.086 8.360 0.057 0.000 0.466 83 E N -2.384 117.881 120.200 0.108 0.000 2.051 83 E HA -0.320 4.084 4.350 0.090 0.000 0.192 83 E C 2.423 179.087 176.600 0.107 0.000 0.991 83 E CA 3.343 59.799 56.400 0.093 0.000 0.799 83 E CB -0.535 29.203 29.700 0.062 0.000 0.748 83 E HN 0.435 8.821 8.360 0.085 0.024 0.449 84 E N -0.841 119.429 120.200 0.115 0.000 2.216 84 E HA -0.131 4.519 4.350 0.107 -0.235 0.192 84 E C 2.377 179.095 176.600 0.196 0.000 0.988 84 E CA 1.755 58.232 56.400 0.128 0.000 0.834 84 E CB 0.188 29.954 29.700 0.110 0.000 0.772 84 E HN -0.813 7.610 8.360 0.104 0.000 0.479 85 I N -0.126 120.590 120.570 0.242 0.000 2.286 85 I HA -0.421 4.008 4.170 0.433 0.000 0.248 85 I C 1.514 177.907 176.117 0.461 0.000 1.115 85 I CA 4.093 65.624 61.300 0.385 0.000 1.392 85 I CB -0.125 38.075 38.000 0.333 0.000 1.065 85 I HN -0.380 7.839 8.210 0.199 0.111 0.418 86 R N -0.845 119.866 120.500 0.351 0.000 2.090 86 R HA -0.304 4.167 4.340 0.218 0.000 0.228 86 R C 1.825 178.199 176.300 0.124 0.000 1.110 86 R CA 2.539 58.743 56.100 0.173 0.000 0.973 86 R CB -0.825 29.440 30.300 -0.058 0.000 0.869 86 R HN -0.494 7.936 8.270 0.291 0.014 0.440 87 E N -0.928 119.341 120.200 0.115 0.000 2.077 87 E HA -0.275 4.092 4.350 0.028 0.000 0.193 87 E C 2.696 179.332 176.600 0.060 0.000 0.989 87 E CA 2.721 59.161 56.400 0.066 0.000 0.800 87 E CB -0.245 29.492 29.700 0.063 0.000 0.746 87 E HN -0.605 7.755 8.360 0.135 0.082 0.452 88 A N -1.073 121.834 122.820 0.145 0.000 2.067 88 A HA -0.137 4.187 4.320 0.007 0.000 0.217 88 A C 0.592 178.236 177.584 0.099 0.000 1.156 88 A CA 2.162 54.287 52.037 0.146 0.000 0.683 88 A CB -0.370 18.841 19.000 0.352 0.000 0.808 88 A HN -0.379 7.898 8.150 0.212 0.000 0.455 89 F N -0.242 119.614 119.950 -0.157 0.000 2.186 89 F HA -0.338 3.613 4.527 -0.959 0.000 0.299 89 F C 1.151 176.803 175.800 -0.246 0.000 1.090 89 F CA 2.710 60.386 58.000 -0.541 0.000 1.307 89 F CB 0.364 39.011 39.000 -0.590 0.000 1.019 89 F HN -0.593 7.704 8.300 0.216 0.133 0.489 90 R N -3.758 116.588 120.500 -0.256 0.000 2.280 90 R HA -0.253 3.809 4.340 -0.463 0.000 0.207 90 R C 0.736 176.870 176.300 -0.275 0.000 1.043 90 R CA 2.006 57.926 56.100 -0.299 0.000 1.006 90 R CB -0.419 29.802 30.300 -0.131 0.000 0.885 90 R HN -0.668 7.572 8.270 -0.049 0.000 0.467 91 V N -0.427 119.304 119.914 -0.305 0.000 2.346 91 V HA -0.361 3.605 4.120 -0.257 0.000 0.244 91 V C 1.261 177.126 176.094 -0.381 0.000 1.037 91 V CA 3.883 65.959 62.300 -0.375 0.000 1.029 91 V CB 0.046 31.544 31.823 -0.542 0.000 0.663 91 V HN -0.704 7.130 8.190 -0.284 0.186 0.454 92 F N -4.141 115.729 119.950 -0.133 0.000 2.456 92 F HA -0.165 4.352 4.527 -0.017 0.000 0.298 92 F C 0.198 175.904 175.800 -0.157 0.000 1.104 92 F CA 1.816 59.763 58.000 -0.088 0.000 1.435 92 F CB 0.084 39.073 39.000 -0.019 0.000 1.078 92 F HN -0.910 7.154 8.300 -0.394 0.000 0.546 93 D N -1.100 119.189 120.400 -0.184 0.000 2.505 93 D HA 0.199 4.768 4.640 -0.117 0.000 0.242 93 D C 0.210 176.405 176.300 -0.174 0.000 1.136 93 D CA -1.910 51.947 54.000 -0.239 0.000 0.954 93 D CB -1.036 39.439 40.800 -0.542 0.000 1.002 93 D HN -0.712 7.439 8.370 -0.312 0.032 0.512 94 K N 2.922 123.272 120.400 -0.084 0.000 2.525 94 K HA -0.038 4.233 4.320 -0.083 0.000 0.192 94 K C 0.093 176.656 176.600 -0.062 0.000 1.029 94 K CA 1.501 57.749 56.287 -0.066 0.000 1.029 94 K CB -0.040 32.446 32.500 -0.023 0.000 0.814 94 K HN -0.060 8.166 8.250 -0.040 0.000 0.503 95 D N -2.800 117.564 120.400 -0.060 0.000 2.354 95 D HA 0.082 4.699 4.640 -0.039 0.000 0.209 95 D C 0.054 176.334 176.300 -0.033 0.000 1.015 95 D CA 0.238 54.215 54.000 -0.038 0.000 0.867 95 D CB 0.072 40.862 40.800 -0.017 0.000 0.933 95 D HN -0.244 8.144 8.370 -0.068 -0.059 0.520 96 G N -0.600 108.164 108.800 -0.059 0.000 2.258 96 G HA2 -0.316 3.648 3.960 -0.079 0.000 0.274 96 G HA3 -0.316 3.619 3.960 -0.041 0.000 0.274 96 G C 0.231 175.125 174.900 -0.011 0.000 1.021 96 G CA 1.135 46.205 45.100 -0.050 0.000 0.798 96 G HN -0.378 7.870 8.290 -0.091 -0.012 0.507 97 N N 0.095 118.803 118.700 0.013 0.000 2.325 97 N HA -0.056 4.720 4.740 0.059 0.000 0.182 97 N C 1.025 176.576 175.510 0.068 0.000 1.088 97 N CA -0.624 52.469 53.050 0.072 0.000 0.879 97 N CB 0.760 39.324 38.487 0.128 0.000 0.983 97 N HN -0.547 7.881 8.380 -0.002 -0.049 0.471 98 G N -0.681 108.136 108.800 0.028 0.000 2.176 98 G HA2 -0.359 3.777 3.960 0.294 0.000 0.232 98 G HA3 -0.359 3.542 3.960 -0.098 0.000 0.232 98 G C -2.260 172.588 174.900 -0.088 0.000 0.986 98 G CA 0.168 45.288 45.100 0.034 0.000 0.643 98 G HN 0.124 8.666 8.290 -0.005 -0.255 0.522 99 Y N -0.582 119.805 120.300 0.146 0.000 2.350 99 Y HA 0.291 5.124 4.550 0.212 -0.156 0.338 99 Y C -0.742 175.197 175.900 0.065 0.000 0.961 99 Y CA -1.080 57.100 58.100 0.134 0.000 1.100 99 Y CB 2.285 40.802 38.460 0.094 0.000 1.179 99 Y HN -0.767 7.811 8.280 0.168 -0.196 0.454 100 I N 4.739 125.454 120.570 0.240 0.000 2.359 100 I HA 0.138 4.530 4.170 0.094 -0.167 0.284 100 I C -0.281 175.923 176.117 0.146 0.000 1.018 100 I CA -0.957 60.427 61.300 0.140 0.000 1.173 100 I CB 0.462 38.530 38.000 0.113 0.000 1.326 100 I HN 0.090 8.448 8.210 0.316 0.042 0.462 101 S N 8.028 123.793 115.700 0.110 0.000 2.671 101 S HA 0.625 5.420 4.470 0.088 -0.272 0.272 101 S C 1.057 175.698 174.600 0.068 0.000 1.174 101 S CA -1.639 56.610 58.200 0.081 0.000 1.004 101 S CB 1.844 65.077 63.200 0.055 0.000 1.077 101 S HN -0.333 8.268 8.310 0.098 -0.232 0.553 102 A N 0.161 123.012 122.820 0.052 0.000 1.877 102 A HA -0.287 4.061 4.320 0.047 0.000 0.216 102 A C 1.991 179.608 177.584 0.055 0.000 1.186 102 A CA 3.461 55.526 52.037 0.047 0.000 0.620 102 A CB -0.978 18.042 19.000 0.034 0.000 0.822 102 A HN 0.810 8.987 8.150 0.045 0.000 0.443 103 A N -1.294 121.555 122.820 0.048 0.000 1.892 103 A HA -0.383 3.970 4.320 0.055 0.000 0.218 103 A C 2.296 179.927 177.584 0.078 0.000 1.188 103 A CA 3.128 55.196 52.037 0.052 0.000 0.631 103 A CB -0.713 18.304 19.000 0.028 0.000 0.822 103 A HN 0.335 8.508 8.150 0.039 0.000 0.447 104 E N -1.573 118.669 120.200 0.071 0.000 2.051 104 E HA -0.392 4.003 4.350 0.073 0.000 0.192 104 E C 2.410 179.105 176.600 0.160 0.000 0.991 104 E CA 2.647 59.103 56.400 0.093 0.000 0.799 104 E CB -0.181 29.560 29.700 0.068 0.000 0.748 104 E HN -0.789 7.604 8.360 0.056 0.000 0.449 105 L N 0.007 121.311 121.223 0.134 0.000 2.046 105 L HA -0.281 4.189 4.340 0.216 0.000 0.208 105 L C 1.435 178.392 176.870 0.146 0.000 1.077 105 L CA 2.929 57.856 54.840 0.145 0.000 0.747 105 L CB -0.171 41.927 42.059 0.066 0.000 0.896 105 L HN -0.224 8.067 8.230 0.103 0.000 0.432 106 R N -1.941 118.628 120.500 0.115 0.000 2.120 106 R HA -0.496 3.890 4.340 0.078 0.000 0.234 106 R C 1.788 178.157 176.300 0.115 0.000 1.123 106 R CA 3.643 59.801 56.100 0.097 0.000 0.975 106 R CB -0.241 30.105 30.300 0.077 0.000 0.866 106 R HN 0.100 8.431 8.270 0.101 0.000 0.446 107 H N -0.167 118.935 119.070 0.054 0.000 2.326 107 H HA -0.199 4.375 4.556 0.030 0.000 0.301 107 H C 2.404 177.761 175.328 0.049 0.000 1.081 107 H CA 4.056 60.128 56.048 0.041 0.000 1.334 107 H CB 0.494 30.274 29.762 0.030 0.000 1.385 107 H HN -0.518 7.792 8.280 0.237 0.112 0.504 108 V N -0.299 119.653 119.914 0.063 0.000 2.427 108 V HA -0.433 3.608 4.120 -0.131 0.000 0.248 108 V C 2.025 178.139 176.094 0.033 0.000 1.051 108 V CA 4.089 66.401 62.300 0.020 0.000 1.048 108 V CB -0.572 31.366 31.823 0.193 0.000 0.666 108 V HN -0.518 7.803 8.190 0.219 0.000 0.456 109 M N -0.619 119.039 119.600 0.097 0.000 2.099 109 M HA -0.270 4.287 4.480 0.127 0.000 0.262 109 M C 2.304 178.612 176.300 0.013 0.000 1.067 109 M CA 2.469 57.821 55.300 0.086 0.000 1.124 109 M CB -1.370 31.282 32.600 0.088 0.000 1.353 109 M HN -0.036 8.330 8.290 0.126 0.000 0.410 110 T N 1.031 115.571 114.554 -0.022 0.000 2.821 110 T HA -0.286 4.191 4.350 -0.021 -0.140 0.267 110 T C 2.276 176.923 174.700 -0.089 0.000 1.046 110 T CA 4.556 66.628 62.100 -0.046 0.000 1.139 110 T CB -0.465 68.378 68.868 -0.042 0.000 0.871 110 T HN -0.195 8.036 8.240 -0.015 0.000 0.454 111 N N 0.828 119.433 118.700 -0.159 0.000 2.188 111 N HA -0.172 4.472 4.740 -0.160 0.000 0.184 111 N C 1.679 177.118 175.510 -0.117 0.000 1.018 111 N CA 2.346 55.289 53.050 -0.177 0.000 0.858 111 N CB -0.076 38.241 38.487 -0.283 0.000 0.989 111 N HN -0.594 7.654 8.380 -0.195 0.014 0.426 112 L N -4.134 117.038 121.223 -0.085 0.000 2.275 112 L HA -0.129 4.155 4.340 -0.094 0.000 0.215 112 L C 0.544 177.377 176.870 -0.062 0.000 1.119 112 L CA 1.304 56.104 54.840 -0.066 0.000 0.790 112 L CB -0.114 41.939 42.059 -0.008 0.000 0.919 112 L HN -0.255 7.852 8.230 -0.074 0.079 0.443 113 G N -4.340 104.432 108.800 -0.046 0.000 2.205 113 G HA2 -0.238 3.697 3.960 -0.042 0.000 0.180 113 G HA3 -0.238 3.696 3.960 -0.044 0.000 0.180 113 G C -1.021 173.874 174.900 -0.008 0.000 1.004 113 G CA -0.583 44.495 45.100 -0.036 0.000 0.670 113 G HN -0.961 7.148 8.290 -0.046 0.153 0.496 114 E N 1.920 122.124 120.200 0.006 0.000 2.044 114 E HA 0.116 4.479 4.350 0.023 0.000 0.282 114 E C -0.804 175.806 176.600 0.017 0.000 1.031 114 E CA -1.592 54.821 56.400 0.022 0.000 0.824 114 E CB 0.405 30.130 29.700 0.043 0.000 1.076 114 E HN -0.302 8.010 8.360 0.004 0.051 0.395 115 K N 6.295 126.704 120.400 0.013 0.000 2.285 115 K HA 0.020 4.346 4.320 0.009 0.000 0.286 115 K C -0.757 175.853 176.600 0.016 0.000 1.072 115 K CA -0.835 55.459 56.287 0.011 0.000 0.913 115 K CB -0.600 31.904 32.500 0.008 0.000 1.067 115 K HN 0.279 8.537 8.250 0.014 0.000 0.479 116 L N 0.953 122.187 121.223 0.018 0.000 2.359 116 L HA 0.539 4.983 4.340 0.017 -0.094 0.256 116 L C 0.029 176.910 176.870 0.018 0.000 1.026 116 L CA -2.200 52.651 54.840 0.019 0.000 0.828 116 L CB 2.532 44.603 42.059 0.021 0.000 1.406 116 L HN -0.042 8.198 8.230 0.018 0.000 0.413 117 T N -2.583 111.980 114.554 0.016 0.000 2.810 117 T HA 0.107 4.467 4.350 0.016 0.000 0.277 117 T C 0.609 175.319 174.700 0.018 0.000 0.973 117 T CA -1.215 60.895 62.100 0.016 0.000 0.949 117 T CB 1.629 70.504 68.868 0.012 0.000 1.075 117 T HN 0.094 8.660 8.240 0.015 -0.317 0.537 118 D N -0.557 119.854 120.400 0.017 0.000 2.144 118 D HA -0.280 4.374 4.640 0.023 0.000 0.200 118 D C 1.862 178.171 176.300 0.016 0.000 0.978 118 D CA 4.360 58.371 54.000 0.019 0.000 0.833 118 D CB -0.153 40.658 40.800 0.017 0.000 0.961 118 D HN 0.346 8.725 8.370 0.016 0.000 0.470 119 E N -0.092 120.116 120.200 0.012 0.000 2.150 119 E HA -0.258 4.232 4.350 0.010 -0.134 0.193 119 E C 1.881 178.486 176.600 0.009 0.000 0.985 119 E CA 2.248 58.654 56.400 0.010 0.000 0.814 119 E CB -0.331 29.373 29.700 0.008 0.000 0.752 119 E HN 0.055 8.422 8.360 0.012 0.000 0.466 120 E N -1.343 118.863 120.200 0.010 0.000 2.150 120 E HA -0.253 4.256 4.350 0.005 -0.157 0.193 120 E C 2.372 178.976 176.600 0.007 0.000 0.985 120 E CA 2.514 58.918 56.400 0.008 0.000 0.814 120 E CB 0.011 29.716 29.700 0.010 0.000 0.752 120 E HN -0.730 7.618 8.360 0.011 0.019 0.466 121 V N -0.294 119.627 119.914 0.012 0.000 2.453 121 V HA -0.382 3.742 4.120 0.007 0.000 0.247 121 V C 1.329 177.429 176.094 0.011 0.000 1.048 121 V CA 4.329 66.637 62.300 0.013 0.000 1.049 121 V CB -0.229 31.609 31.823 0.025 0.000 0.672 121 V HN -0.764 7.331 8.190 0.015 0.103 0.457 122 D N -0.437 119.970 120.400 0.012 0.000 2.264 122 D HA -0.243 4.406 4.640 0.016 0.000 0.208 122 D C 2.640 178.944 176.300 0.006 0.000 0.966 122 D CA 3.749 57.756 54.000 0.012 0.000 0.864 122 D CB -0.426 40.381 40.800 0.011 0.000 0.933 122 D HN -0.427 7.866 8.370 0.013 0.085 0.499 123 E N -0.792 119.410 120.200 0.002 0.000 2.112 123 E HA -0.217 4.132 4.350 -0.002 0.000 0.190 123 E C 2.069 178.663 176.600 -0.010 0.000 0.979 123 E CA 2.509 58.908 56.400 -0.003 0.000 0.814 123 E CB 0.074 29.771 29.700 -0.004 0.000 0.762 123 E HN -0.700 7.515 8.360 0.003 0.147 0.460 124 M N -0.802 118.789 119.600 -0.015 0.000 2.254 124 M HA -0.293 4.164 4.480 -0.037 0.000 0.265 124 M C 2.303 178.588 176.300 -0.025 0.000 1.066 124 M CA 3.778 59.059 55.300 -0.031 0.000 1.123 124 M CB 0.203 32.776 32.600 -0.045 0.000 1.388 124 M HN -0.819 7.380 8.290 -0.010 0.085 0.425 125 I N -0.636 119.931 120.570 -0.004 0.000 2.202 125 I HA -0.401 3.784 4.170 0.024 0.000 0.242 125 I C 2.033 178.162 176.117 0.021 0.000 1.091 125 I CA 2.367 63.678 61.300 0.018 0.000 1.368 125 I CB -0.810 37.209 38.000 0.031 0.000 1.058 125 I HN -0.247 7.943 8.210 -0.001 0.020 0.410 126 R N -2.963 117.544 120.500 0.012 0.000 2.235 126 R HA -0.284 4.067 4.340 0.019 0.000 0.213 126 R C 1.054 177.355 176.300 0.002 0.000 1.059 126 R CA 2.390 58.496 56.100 0.011 0.000 0.997 126 R CB -0.455 29.849 30.300 0.007 0.000 0.884 126 R HN -0.688 7.587 8.270 0.008 0.000 0.462 127 E N -2.241 117.953 120.200 -0.010 0.000 2.106 127 E HA -0.226 4.112 4.350 -0.020 0.000 0.192 127 E C 0.559 177.142 176.600 -0.027 0.000 0.984 127 E CA 2.137 58.523 56.400 -0.023 0.000 0.806 127 E CB 0.166 29.844 29.700 -0.037 0.000 0.750 127 E HN -0.611 7.585 8.360 -0.010 0.157 0.458 128 A N -3.893 118.915 122.820 -0.020 0.000 2.220 128 A HA 0.086 4.383 4.320 -0.039 0.000 0.211 128 A C -0.931 176.666 177.584 0.021 0.000 1.176 128 A CA -0.394 51.633 52.037 -0.016 0.000 0.834 128 A CB 0.994 19.981 19.000 -0.022 0.000 0.868 128 A HN -0.854 7.289 8.150 -0.013 0.000 0.488 129 D N -2.768 117.651 120.400 0.033 0.000 2.390 129 D HA -0.113 4.798 4.640 0.073 -0.227 0.249 129 D C 0.302 176.622 176.300 0.032 0.000 1.144 129 D CA 1.312 55.341 54.000 0.049 0.000 0.880 129 D CB 1.052 41.882 40.800 0.050 0.000 1.182 129 D HN -0.671 7.567 8.370 0.023 0.146 0.451 130 I N 2.128 122.721 120.570 0.039 0.000 3.939 130 I HA 0.004 4.184 4.170 0.016 0.000 0.313 130 I C 0.717 176.851 176.117 0.029 0.000 1.274 130 I CA 0.257 61.572 61.300 0.026 0.000 1.301 130 I CB 0.802 38.815 38.000 0.022 0.000 1.105 130 I HN 0.056 8.620 8.210 0.057 -0.319 0.427 131 D N -1.949 118.476 120.400 0.041 0.000 2.379 131 D HA 0.083 4.739 4.640 0.028 0.000 0.208 131 D C 0.749 177.065 176.300 0.028 0.000 1.065 131 D CA 0.581 54.603 54.000 0.036 0.000 0.848 131 D CB 0.788 41.617 40.800 0.048 0.000 0.949 131 D HN -0.688 8.028 8.370 0.055 -0.313 0.509 132 G N 0.749 109.568 108.800 0.031 0.000 2.359 132 G HA2 -0.269 3.706 3.960 0.026 0.000 0.298 132 G HA3 -0.269 3.701 3.960 0.017 0.000 0.298 132 G C -0.087 174.824 174.900 0.018 0.000 1.030 132 G CA 0.918 46.032 45.100 0.023 0.000 1.149 132 G HN -0.471 7.895 8.290 0.037 -0.054 0.512 133 D N -0.636 119.778 120.400 0.023 0.000 2.469 133 D HA 0.025 4.663 4.640 -0.003 0.000 0.213 133 D C 1.256 177.558 176.300 0.005 0.000 1.135 133 D CA -0.629 53.373 54.000 0.004 0.000 0.834 133 D CB 1.085 41.876 40.800 -0.014 0.000 1.009 133 D HN -0.615 7.987 8.370 0.039 -0.208 0.507 134 G N 0.193 109.009 108.800 0.027 0.000 2.199 134 G HA2 -0.428 3.552 3.960 0.034 0.000 0.254 134 G HA3 -0.428 3.543 3.960 0.019 0.000 0.254 134 G C -1.535 173.401 174.900 0.059 0.000 0.982 134 G CA 0.211 45.331 45.100 0.032 0.000 0.632 134 G HN -0.178 8.184 8.290 0.034 -0.051 0.529 135 Q N -0.729 119.121 119.800 0.082 0.000 2.365 135 Q HA 0.324 4.938 4.340 0.163 -0.177 0.269 135 Q C -1.357 174.805 176.000 0.270 0.000 1.061 135 Q CA -1.424 54.482 55.803 0.171 0.000 0.816 135 Q CB 3.938 32.753 28.738 0.129 0.000 1.325 135 Q HN -0.981 7.401 8.270 0.064 -0.074 0.446 136 V N 3.774 123.875 119.914 0.311 0.000 2.378 136 V HA 0.412 5.000 4.120 0.272 -0.305 0.288 136 V C -0.342 175.978 176.094 0.377 0.000 1.016 136 V CA -1.729 60.760 62.300 0.314 0.000 0.840 136 V CB 1.667 33.660 31.823 0.284 0.000 0.994 136 V HN 0.027 8.350 8.190 0.292 0.042 0.431 137 N N 7.346 126.202 118.700 0.260 0.000 2.431 137 N HA 0.465 5.578 4.740 0.084 -0.323 0.289 137 N C 0.680 176.203 175.510 0.021 0.000 1.277 137 N CA -1.495 51.594 53.050 0.065 0.000 0.972 137 N CB 1.227 39.613 38.487 -0.167 0.000 1.143 137 N HN -0.639 8.030 8.380 0.247 -0.140 0.578 138 Y N -0.492 119.501 120.300 -0.511 0.000 2.200 138 Y HA -0.338 3.330 4.550 -1.470 0.000 0.290 138 Y C 1.625 177.352 175.900 -0.287 0.000 1.137 138 Y CA 3.338 60.932 58.100 -0.844 0.000 1.163 138 Y CB 0.228 38.186 38.460 -0.836 0.000 0.988 138 Y HN 0.502 8.661 8.280 -0.202 0.000 0.518 139 E N -0.869 119.206 120.200 -0.208 0.000 2.077 139 E HA -0.458 3.716 4.350 -0.294 0.000 0.193 139 E C 1.826 178.354 176.600 -0.120 0.000 0.989 139 E CA 3.312 59.599 56.400 -0.187 0.000 0.800 139 E CB -0.451 29.204 29.700 -0.075 0.000 0.746 139 E HN 0.015 8.383 8.360 -0.106 -0.072 0.452 140 E N -2.150 118.037 120.200 -0.022 0.000 2.347 140 E HA -0.229 4.119 4.350 -0.003 0.000 0.196 140 E C 1.945 178.578 176.600 0.056 0.000 1.008 140 E CA 2.095 58.513 56.400 0.031 0.000 0.852 140 E CB -0.051 29.706 29.700 0.095 0.000 0.783 140 E HN -0.600 7.988 8.360 0.000 -0.227 0.505 141 F N -0.317 119.569 119.950 -0.106 0.000 2.163 141 F HA -0.229 4.315 4.527 0.028 0.000 0.297 141 F C 0.838 176.570 175.800 -0.113 0.000 1.094 141 F CA 3.160 61.129 58.000 -0.052 0.000 1.290 141 F CB 0.248 39.246 39.000 -0.003 0.000 1.017 141 F HN -0.894 7.298 8.300 0.100 0.168 0.483 142 V N -3.211 116.630 119.914 -0.122 0.000 2.667 142 V HA -0.440 3.590 4.120 -0.150 0.000 0.252 142 V C 1.917 177.926 176.094 -0.141 0.000 1.065 142 V CA 3.273 65.470 62.300 -0.170 0.000 1.083 142 V CB -0.454 31.225 31.823 -0.239 0.000 0.692 142 V HN -0.657 7.429 8.190 -0.174 0.000 0.468 143 Q N 1.018 120.747 119.800 -0.118 0.000 2.135 143 Q HA -0.276 4.016 4.340 -0.079 0.000 0.204 143 Q C 1.659 177.603 176.000 -0.094 0.000 0.981 143 Q CA 2.717 58.468 55.803 -0.086 0.000 0.856 143 Q CB -0.148 28.556 28.738 -0.056 0.000 0.902 143 Q HN -0.592 7.482 8.270 -0.112 0.130 0.425 144 M N -5.841 113.680 119.600 -0.131 0.000 2.558 144 M HA 0.339 5.004 4.480 -0.101 -0.245 0.255 144 M C 0.347 176.561 176.300 -0.144 0.000 1.113 144 M CA 2.113 57.330 55.300 -0.140 0.000 1.097 144 M CB 0.242 32.732 32.600 -0.183 0.000 1.426 144 M HN -0.811 7.373 8.290 -0.155 0.014 0.488 145 M N -2.272 117.235 119.600 -0.154 0.000 2.514 145 M HA 0.139 4.548 4.480 -0.118 0.000 0.258 145 M C 1.493 177.747 176.300 -0.078 0.000 1.119 145 M CA 0.504 55.732 55.300 -0.120 0.000 1.111 145 M CB -0.460 32.069 32.600 -0.117 0.000 1.390 145 M HN -0.386 7.623 8.290 -0.168 0.181 0.475 146 T N -5.041 109.468 114.554 -0.075 0.000 2.990 146 T HA 0.081 4.403 4.350 -0.047 0.000 0.249 146 T C -0.325 174.346 174.700 -0.048 0.000 1.039 146 T CA -0.199 61.868 62.100 -0.055 0.000 1.036 146 T CB 1.268 70.105 68.868 -0.052 0.000 0.994 146 T HN -0.499 7.532 8.240 -0.087 0.157 0.489 147 A N 1.155 123.943 122.820 -0.054 0.000 2.491 147 A HA 0.171 4.468 4.320 -0.040 0.000 0.293 147 A C -2.509 175.044 177.584 -0.050 0.000 1.047 147 A CA -0.183 51.827 52.037 -0.045 0.000 0.735 147 A CB 1.933 20.910 19.000 -0.037 0.000 1.281 147 A HN -0.542 7.568 8.150 -0.066 0.000 0.398 148 K N 0.000 120.373 120.400 -0.045 0.000 2.780 148 K HA 0.000 4.285 4.320 -0.058 0.000 0.191 148 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 148 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 148 K HN 0.000 8.226 8.250 -0.040 0.000 0.543