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 2coz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVEH EQQVTESPSL ASVPTADELF DFHIGDRVLI GNVQPGILRF DATA SEQUENCE KGETSFAKGF WAGVELDKPE GNNNGTYDGI AYFECKEKHG IFAPPQKISH DATA SEQUENCE IPENFDDYVD INEDEDSGPS SG 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 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 S N 0.152 115.857 115.700 0.009 0.000 3.517 2 S HA 0.022 4.497 4.470 0.007 0.000 0.284 2 S C -0.084 174.521 174.600 0.008 0.000 1.260 2 S CA -0.199 58.006 58.200 0.009 0.000 0.975 2 S CB -0.103 63.104 63.200 0.011 0.000 1.540 2 S HN 0.025 8.341 8.310 0.010 0.000 0.506 3 S N 5.342 121.046 115.700 0.006 0.000 3.072 3 S HA 0.014 4.487 4.470 0.005 0.000 0.306 3 S C 0.015 174.617 174.600 0.005 0.000 1.207 3 S CA -0.582 57.621 58.200 0.005 0.000 1.008 3 S CB -0.767 62.435 63.200 0.004 0.000 1.390 3 S HN -0.012 8.275 8.310 0.006 0.027 0.523 4 G N 4.625 113.428 108.800 0.005 0.000 3.268 4 G HA2 -0.115 3.847 3.960 0.004 0.000 0.233 4 G HA3 -0.115 3.848 3.960 0.004 0.000 0.233 4 G C -0.918 173.985 174.900 0.006 0.000 3.485 4 G CA 0.494 45.597 45.100 0.005 0.000 0.718 4 G HN -0.189 8.105 8.290 0.006 0.000 0.371 5 S N 0.287 115.990 115.700 0.006 0.000 4.736 5 S HA 0.054 4.528 4.470 0.007 0.000 0.170 5 S C 0.402 175.005 174.600 0.004 0.000 1.074 5 S CA -0.414 57.790 58.200 0.007 0.000 1.250 5 S CB 1.320 64.527 63.200 0.012 0.000 1.772 5 S HN -0.019 8.294 8.310 0.005 0.000 0.633 6 S N -0.446 115.256 115.700 0.003 0.000 3.654 6 S HA -0.351 4.118 4.470 -0.003 0.000 0.640 6 S C 1.035 175.632 174.600 -0.005 0.000 2.223 6 S CA 0.358 58.557 58.200 -0.002 0.000 2.391 6 S CB 0.315 63.513 63.200 -0.002 0.000 0.328 6 S HN 0.006 8.320 8.310 0.005 0.000 1.790 7 G N 0.006 108.800 108.800 -0.010 0.000 5.431 7 G HA2 -0.349 3.602 3.960 -0.016 0.000 0.322 7 G HA3 -0.349 3.605 3.960 -0.010 0.000 0.322 7 G C -0.891 173.993 174.900 -0.026 0.000 1.370 7 G CA 1.157 46.249 45.100 -0.015 0.000 0.963 7 G HN 0.089 8.373 8.290 -0.011 0.000 0.797 8 V N 3.299 123.199 119.914 -0.022 0.000 2.294 8 V HA 0.334 4.409 4.120 -0.075 0.000 0.272 8 V C -1.231 174.842 176.094 -0.034 0.000 1.027 8 V CA -1.567 60.707 62.300 -0.043 0.000 0.823 8 V CB -0.268 31.543 31.823 -0.019 0.000 1.030 8 V HN -0.304 7.844 8.190 -0.009 0.037 0.457 9 E N 6.498 126.655 120.200 -0.072 0.000 2.218 9 E HA 0.315 4.677 4.350 0.020 0.000 0.263 9 E C -0.828 175.724 176.600 -0.081 0.000 0.879 9 E CA -0.628 55.753 56.400 -0.033 0.000 0.762 9 E CB 1.736 31.427 29.700 -0.015 0.000 1.166 9 E HN 0.246 8.544 8.360 -0.103 0.000 0.415 10 H N 3.908 122.979 119.070 0.001 0.000 2.437 10 H HA 0.053 4.610 4.556 0.001 0.000 0.338 10 H C -0.466 174.862 175.328 0.001 0.000 1.495 10 H CA -0.482 55.566 56.048 0.001 0.000 1.453 10 H CB 1.270 31.033 29.762 0.001 0.000 1.707 10 H HN 0.241 8.623 8.280 0.171 0.000 0.655 11 E N -0.105 120.200 120.200 0.174 0.000 2.561 11 E HA 0.162 4.550 4.350 0.063 0.000 0.225 11 E C -0.980 175.661 176.600 0.069 0.000 1.035 11 E CA -0.298 56.154 56.400 0.087 0.000 0.904 11 E CB -1.095 28.641 29.700 0.061 0.000 1.291 11 E HN 0.316 8.831 8.360 0.259 0.000 0.444 12 Q N 2.914 122.748 119.800 0.057 0.000 2.558 12 Q HA 0.233 4.587 4.340 0.023 0.000 0.252 12 Q C -0.429 175.583 176.000 0.021 0.000 1.015 12 Q CA 0.165 55.985 55.803 0.029 0.000 0.720 12 Q CB 0.542 29.290 28.738 0.016 0.000 1.215 12 Q HN 0.450 8.759 8.270 0.065 0.000 0.500 13 Q N 1.083 120.893 119.800 0.017 0.000 2.088 13 Q HA 0.143 4.490 4.340 0.011 0.000 0.270 13 Q C -0.565 175.440 176.000 0.008 0.000 0.854 13 Q CA -0.040 55.770 55.803 0.012 0.000 1.104 13 Q CB 1.012 29.758 28.738 0.013 0.000 1.251 13 Q HN 0.311 8.591 8.270 0.017 0.000 0.436 14 V N 2.343 122.261 119.914 0.007 0.000 2.872 14 V HA -0.131 3.992 4.120 0.005 0.000 0.307 14 V C 0.198 176.294 176.094 0.003 0.000 1.072 14 V CA 1.670 63.972 62.300 0.004 0.000 1.148 14 V CB 0.858 32.682 31.823 0.002 0.000 0.954 14 V HN -0.074 8.121 8.190 0.007 0.000 0.490 15 T N 2.447 117.003 114.554 0.003 0.000 3.284 15 T HA 0.061 4.412 4.350 0.002 0.000 0.249 15 T C -0.698 174.002 174.700 0.001 0.000 0.944 15 T CA 0.361 62.462 62.100 0.002 0.000 0.919 15 T CB 0.332 69.201 68.868 0.002 0.000 1.089 15 T HN 0.251 8.493 8.240 0.003 0.000 0.576 16 E N 1.254 121.454 120.200 0.000 0.000 2.404 16 E HA 0.103 4.452 4.350 -0.001 0.000 0.298 16 E C -2.139 174.460 176.600 -0.002 0.000 0.908 16 E CA -0.451 55.948 56.400 -0.001 0.000 0.808 16 E CB 1.735 31.435 29.700 -0.001 0.000 1.380 16 E HN -0.245 8.018 8.360 0.000 0.097 0.392 17 S N 5.529 121.228 115.700 -0.002 0.000 2.751 17 S HA 0.329 4.797 4.470 -0.004 0.000 0.148 17 S C -1.648 172.951 174.600 -0.002 0.000 1.057 17 S CA -0.685 57.513 58.200 -0.003 0.000 1.103 17 S CB 0.347 63.545 63.200 -0.003 0.000 1.709 17 S HN 0.231 8.541 8.310 -0.001 0.000 0.484 18 P HA -0.048 4.372 4.420 -0.001 0.000 0.216 18 P C -1.188 176.112 177.300 -0.001 0.000 1.150 18 P CA 0.257 63.356 63.100 -0.002 0.000 0.843 18 P CB 0.443 32.142 31.700 -0.002 0.000 0.787 19 S N -4.652 111.046 115.700 -0.002 0.000 2.653 19 S HA 0.195 4.664 4.470 -0.002 0.000 0.268 19 S C -1.247 173.351 174.600 -0.003 0.000 1.153 19 S CA -0.806 57.393 58.200 -0.002 0.000 1.036 19 S CB 1.928 65.127 63.200 -0.001 0.000 1.103 19 S HN -0.505 7.787 8.310 -0.003 0.016 0.466 20 L N 3.331 124.552 121.223 -0.004 0.000 2.658 20 L HA 0.154 4.491 4.340 -0.006 0.000 0.222 20 L C 0.038 176.905 176.870 -0.006 0.000 1.033 20 L CA 1.827 56.663 54.840 -0.006 0.000 0.949 20 L CB 0.521 42.575 42.059 -0.008 0.000 1.698 20 L HN 0.395 8.623 8.230 -0.003 0.000 0.498 21 A N 0.253 123.069 122.820 -0.006 0.000 1.943 21 A HA -0.073 4.242 4.320 -0.007 0.000 0.213 21 A C -0.482 177.100 177.584 -0.003 0.000 1.181 21 A CA 1.240 53.274 52.037 -0.006 0.000 0.653 21 A CB 0.261 19.257 19.000 -0.006 0.000 0.833 21 A HN 0.289 8.436 8.150 -0.005 0.000 0.451 22 S N -1.553 114.146 115.700 -0.002 0.000 2.552 22 S HA 0.131 4.601 4.470 -0.000 0.000 0.314 22 S C -1.481 173.120 174.600 0.001 0.000 1.099 22 S CA -0.939 57.261 58.200 -0.000 0.000 1.070 22 S CB 1.269 64.469 63.200 -0.000 0.000 0.998 22 S HN -0.448 7.861 8.310 -0.002 0.000 0.474 23 V N 1.354 121.270 119.914 0.003 0.000 2.407 23 V HA 0.423 4.545 4.120 0.005 0.000 0.291 23 V C -1.931 174.169 176.094 0.009 0.000 1.018 23 V CA -4.044 58.260 62.300 0.006 0.000 0.842 23 V CB 0.416 32.244 31.823 0.007 0.000 0.996 23 V HN 0.065 8.257 8.190 0.003 0.000 0.426 24 P HA 0.040 4.465 4.420 0.009 0.000 0.261 24 P C -0.697 176.616 177.300 0.021 0.000 1.183 24 P CA 0.116 63.224 63.100 0.013 0.000 0.761 24 P CB 0.381 32.090 31.700 0.014 0.000 0.785 25 T N 6.049 120.614 114.554 0.018 0.000 2.855 25 T HA -0.035 4.335 4.350 0.034 0.000 0.290 25 T C -0.722 174.000 174.700 0.038 0.000 0.941 25 T CA 0.563 62.677 62.100 0.024 0.000 1.030 25 T CB -0.867 68.004 68.868 0.006 0.000 0.935 25 T HN 0.065 8.311 8.240 0.010 0.000 0.564 26 A N 7.024 129.888 122.820 0.072 0.000 2.319 26 A HA 0.270 4.638 4.320 0.080 0.000 0.310 26 A C -1.742 175.964 177.584 0.203 0.000 1.152 26 A CA -0.336 51.766 52.037 0.109 0.000 0.783 26 A CB 1.641 20.704 19.000 0.105 0.000 1.184 26 A HN -0.005 8.191 8.150 0.075 0.000 0.474 27 D N 1.715 122.230 120.400 0.191 0.000 2.756 27 D HA 0.136 5.026 4.640 0.416 0.000 0.226 27 D C -1.038 175.330 176.300 0.112 0.000 1.186 27 D CA -0.012 54.133 54.000 0.241 0.000 0.845 27 D CB 2.636 43.582 40.800 0.243 0.000 1.610 27 D HN 0.087 8.534 8.370 0.127 0.000 0.465 28 E N 0.777 120.760 120.200 -0.363 0.000 2.564 28 E HA 0.082 4.356 4.350 -0.127 0.000 0.203 28 E C -0.226 175.985 176.600 -0.648 0.000 0.867 28 E CA 0.726 56.840 56.400 -0.477 0.000 1.250 28 E CB 1.095 30.388 29.700 -0.679 0.000 1.215 28 E HN 0.281 8.139 8.360 -0.836 0.000 0.566 29 L N 1.119 121.828 121.223 -0.858 0.000 2.923 29 L HA 0.088 4.167 4.340 -0.436 0.000 0.231 29 L C -1.014 175.686 176.870 -0.284 0.000 1.300 29 L CA -1.041 53.491 54.840 -0.513 0.000 1.184 29 L CB -1.901 39.901 42.059 -0.428 0.000 1.511 29 L HN -0.144 7.216 8.230 -1.450 0.000 0.448 30 F N -2.818 117.051 119.950 -0.134 0.000 2.387 30 F HA 0.072 4.564 4.527 -0.058 0.000 0.294 30 F C 0.618 176.307 175.800 -0.185 0.000 1.093 30 F CA -0.075 57.866 58.000 -0.100 0.000 1.420 30 F CB 0.290 39.247 39.000 -0.071 0.000 1.086 30 F HN -0.785 6.811 8.300 -1.068 0.064 0.531 31 D N -0.531 119.567 120.400 -0.503 0.000 2.194 31 D HA -0.189 4.324 4.640 -0.211 0.000 0.204 31 D C -0.650 175.303 176.300 -0.577 0.000 0.964 31 D CA 2.082 55.825 54.000 -0.427 0.000 0.846 31 D CB 0.591 41.081 40.800 -0.517 0.000 0.962 31 D HN 0.082 7.748 8.370 -1.174 0.000 0.490 32 F N -1.970 117.725 119.950 -0.425 0.000 2.412 32 F HA -0.110 4.261 4.527 -0.259 0.000 0.348 32 F C -1.003 174.580 175.800 -0.363 0.000 1.102 32 F CA 0.919 58.712 58.000 -0.345 0.000 1.196 32 F CB 0.870 39.681 39.000 -0.316 0.000 1.144 32 F HN -0.478 7.683 8.300 -0.199 0.020 0.541 33 H N 0.927 120.069 119.070 0.119 0.000 2.731 33 H HA 0.248 4.844 4.556 0.066 0.000 0.368 33 H C -0.884 174.478 175.328 0.055 0.000 1.168 33 H CA -1.627 54.463 56.048 0.071 0.000 1.181 33 H CB 3.543 33.335 29.762 0.050 0.000 1.743 33 H HN -0.017 8.328 8.280 0.109 0.000 0.547 34 I N -0.647 120.038 120.570 0.191 0.000 2.533 34 I HA -0.383 3.952 4.170 0.069 -0.123 0.284 34 I C 1.662 177.830 176.117 0.086 0.000 1.109 34 I CA -0.234 61.127 61.300 0.102 0.000 1.412 34 I CB -1.128 36.926 38.000 0.091 0.000 1.396 34 I HN 0.117 8.458 8.210 0.220 0.000 0.543 35 G N 8.973 117.809 108.800 0.060 0.000 2.173 35 G HA2 -0.362 3.622 3.960 0.040 0.000 0.174 35 G HA3 -0.362 3.630 3.960 0.053 0.000 0.174 35 G C -2.025 172.908 174.900 0.054 0.000 1.025 35 G CA -0.225 44.906 45.100 0.051 0.000 0.706 35 G HN 0.583 8.896 8.290 0.039 0.000 0.499 36 D N -2.140 118.292 120.400 0.053 0.000 2.547 36 D HA 0.221 4.895 4.640 0.058 0.000 0.231 36 D C -1.912 174.405 176.300 0.028 0.000 1.099 36 D CA -1.549 52.486 54.000 0.058 0.000 0.901 36 D CB 2.834 43.691 40.800 0.095 0.000 1.478 36 D HN -0.711 7.683 8.370 0.041 0.000 0.471 37 R N 0.272 120.792 120.500 0.033 0.000 2.490 37 R HA 0.379 4.855 4.340 -0.006 -0.139 0.280 37 R C 0.186 176.474 176.300 -0.019 0.000 1.077 37 R CA 0.174 56.280 56.100 0.010 0.000 1.065 37 R CB 0.546 30.867 30.300 0.035 0.000 1.003 37 R HN 0.282 8.584 8.270 0.053 0.000 0.470 38 V N -2.610 117.264 119.914 -0.065 0.000 3.049 38 V HA 0.660 4.854 4.120 -0.085 -0.125 0.309 38 V C -2.538 173.478 176.094 -0.131 0.000 1.148 38 V CA -1.838 60.393 62.300 -0.116 0.000 0.990 38 V CB 4.232 35.920 31.823 -0.224 0.000 1.039 38 V HN 0.889 8.923 8.190 -0.064 0.118 0.430 39 L N 2.055 123.193 121.223 -0.142 0.000 2.294 39 L HA 0.465 4.836 4.340 -0.166 -0.130 0.283 39 L C -0.975 175.807 176.870 -0.146 0.000 1.015 39 L CA -1.655 53.089 54.840 -0.159 0.000 0.831 39 L CB 2.730 44.678 42.059 -0.186 0.000 1.217 39 L HN 0.883 8.918 8.230 -0.125 0.119 0.420 40 I N 6.550 127.043 120.570 -0.128 0.000 2.421 40 I HA 0.237 4.601 4.170 -0.123 -0.268 0.291 40 I C 0.874 176.943 176.117 -0.079 0.000 1.089 40 I CA -0.308 60.931 61.300 -0.103 0.000 1.354 40 I CB -0.881 37.076 38.000 -0.071 0.000 1.413 40 I HN 0.770 8.813 8.210 -0.123 0.093 0.513 41 G N 9.384 118.139 108.800 -0.075 0.000 2.179 41 G HA2 -0.489 3.440 3.960 -0.052 0.000 0.257 41 G HA3 -0.489 3.447 3.960 -0.040 0.000 0.257 41 G C -0.543 174.322 174.900 -0.059 0.000 1.010 41 G CA 0.123 45.190 45.100 -0.055 0.000 0.736 41 G HN 0.231 8.467 8.290 -0.090 0.000 0.513 42 N N -4.054 114.597 118.700 -0.082 0.000 2.738 42 N HA -0.452 4.211 4.740 -0.128 0.000 0.249 42 N C -1.095 174.357 175.510 -0.098 0.000 1.047 42 N CA 1.157 54.150 53.050 -0.095 0.000 0.707 42 N CB -0.301 38.150 38.487 -0.061 0.000 0.937 42 N HN -0.379 7.902 8.380 -0.093 0.043 0.545 43 V N -4.918 114.928 119.914 -0.112 0.000 3.218 43 V HA -0.068 4.007 4.120 -0.076 0.000 0.212 43 V C -1.431 174.618 176.094 -0.074 0.000 1.596 43 V CA 1.289 63.543 62.300 -0.077 0.000 1.113 43 V CB 1.958 33.764 31.823 -0.029 0.000 1.081 43 V HN -0.590 7.526 8.190 -0.124 0.000 0.483 44 Q N 2.390 122.145 119.800 -0.076 0.000 2.421 44 Q HA 0.467 4.789 4.340 -0.029 0.000 0.242 44 Q C -2.100 173.847 176.000 -0.088 0.000 1.024 44 Q CA -2.659 53.110 55.803 -0.057 0.000 0.891 44 Q CB 1.060 29.774 28.738 -0.040 0.000 1.222 44 Q HN -0.449 7.775 8.270 -0.078 0.000 0.483 45 P HA 0.216 4.659 4.420 -0.147 -0.112 0.274 45 P C -0.825 176.454 177.300 -0.036 0.000 1.231 45 P CA -0.592 62.458 63.100 -0.082 0.000 0.790 45 P CB 1.175 32.880 31.700 0.009 0.000 0.951 46 G N -2.222 106.553 108.800 -0.041 0.000 2.340 46 G HA2 0.401 4.574 3.960 0.002 0.000 0.299 46 G HA3 0.401 4.324 3.960 -0.051 0.006 0.299 46 G C -2.867 172.008 174.900 -0.042 0.000 1.291 46 G CA 0.711 45.792 45.100 -0.031 0.000 0.841 46 G HN -0.123 8.134 8.290 -0.055 0.000 0.500 47 I N -1.513 119.025 120.570 -0.054 0.000 2.509 47 I HA 0.372 4.639 4.170 -0.046 -0.124 0.293 47 I C -1.098 174.942 176.117 -0.129 0.000 1.020 47 I CA -1.218 60.046 61.300 -0.060 0.000 1.088 47 I CB 4.141 42.129 38.000 -0.020 0.000 1.267 47 I HN -0.087 8.056 8.210 -0.053 0.035 0.430 48 L N 7.271 128.424 121.223 -0.116 0.000 2.485 48 L HA 0.115 4.320 4.340 -0.226 0.000 0.279 48 L C -1.195 175.587 176.870 -0.146 0.000 1.124 48 L CA 0.560 55.306 54.840 -0.157 0.000 0.888 48 L CB -0.060 41.935 42.059 -0.105 0.000 1.217 48 L HN 1.148 9.224 8.230 -0.072 0.111 0.464 49 R N 5.979 126.302 120.500 -0.294 0.000 2.195 49 R HA 0.121 4.413 4.340 -0.079 0.000 0.197 49 R C -0.369 175.910 176.300 -0.034 0.000 0.990 49 R CA 0.268 56.217 56.100 -0.252 0.000 1.048 49 R CB 1.162 31.082 30.300 -0.634 0.000 0.997 49 R HN -0.087 7.917 8.270 -0.445 0.000 0.502 50 F N -3.000 116.790 119.950 -0.267 0.000 2.662 50 F HA 0.084 4.676 4.527 0.108 0.000 0.312 50 F C -2.590 173.238 175.800 0.047 0.000 1.113 50 F CA -1.037 56.975 58.000 0.019 0.000 0.951 50 F CB 3.494 42.638 39.000 0.239 0.000 1.344 50 F HN -0.908 7.242 8.300 -0.249 0.000 0.462 51 K N 0.030 119.956 120.400 -0.791 0.000 2.589 51 K HA 0.225 4.735 4.320 0.028 -0.174 0.298 51 K C -2.013 174.368 176.600 -0.365 0.000 1.136 51 K CA -0.585 55.526 56.287 -0.294 0.000 1.020 51 K CB 0.750 33.191 32.500 -0.099 0.000 1.345 51 K HN 0.208 7.239 8.250 -2.032 0.000 0.478 52 G N 1.646 110.362 108.800 -0.139 0.000 2.315 52 G HA2 -0.102 3.268 3.960 -0.982 0.000 0.294 52 G HA3 -0.102 3.640 3.960 -0.363 0.000 0.294 52 G C -2.567 172.207 174.900 -0.210 0.000 1.300 52 G CA 0.200 45.065 45.100 -0.392 0.000 0.843 52 G HN -0.471 7.918 8.290 0.165 0.000 0.527 53 E N 0.793 120.778 120.200 -0.358 0.000 2.384 53 E HA 0.327 4.851 4.350 -0.147 -0.262 0.266 53 E C 0.343 176.975 176.600 0.054 0.000 1.012 53 E CA 1.213 57.520 56.400 -0.156 0.000 0.901 53 E CB 0.786 30.365 29.700 -0.202 0.000 0.967 53 E HN 0.175 8.233 8.360 -0.504 0.000 0.435 54 T N 1.030 115.553 114.554 -0.052 0.000 2.870 54 T HA 0.315 4.653 4.350 -0.020 0.000 0.277 54 T C -0.461 173.992 174.700 -0.411 0.000 1.000 54 T CA -2.016 59.890 62.100 -0.324 0.000 0.982 54 T CB 2.402 70.552 68.868 -1.196 0.000 1.249 54 T HN -0.171 8.060 8.240 -0.014 0.000 0.589 55 S N 0.694 116.100 115.700 -0.490 0.000 2.460 55 S HA 0.116 4.465 4.470 -0.202 0.000 0.226 55 S C 1.670 176.079 174.600 -0.317 0.000 1.057 55 S CA 1.469 59.500 58.200 -0.281 0.000 0.948 55 S CB 0.517 63.647 63.200 -0.116 0.000 0.822 55 S HN 0.048 8.038 8.310 -0.532 0.000 0.512 56 F N -1.255 118.554 119.950 -0.234 0.000 2.216 56 F HA -0.096 4.316 4.527 -0.191 0.000 0.300 56 F C -0.411 175.228 175.800 -0.268 0.000 1.085 56 F CA -0.092 57.726 58.000 -0.304 0.000 1.326 56 F CB -0.142 38.515 39.000 -0.572 0.000 1.027 56 F HN -0.220 7.635 8.300 -0.742 0.000 0.497 57 A N -2.726 119.725 122.820 -0.616 0.000 2.556 57 A HA 0.151 4.451 4.320 -0.032 0.000 0.294 57 A C -2.733 174.803 177.584 -0.081 0.000 1.091 57 A CA -1.023 50.909 52.037 -0.174 0.000 0.704 57 A CB 2.676 21.709 19.000 0.056 0.000 1.300 57 A HN -0.732 6.529 8.150 -1.445 0.022 0.406 58 K N -0.284 120.169 120.400 0.088 0.000 2.118 58 K HA 0.096 4.413 4.320 -0.006 0.000 0.267 58 K C 0.849 177.507 176.600 0.096 0.000 0.991 58 K CA -0.473 55.848 56.287 0.057 0.000 0.916 58 K CB 1.098 33.612 32.500 0.024 0.000 1.041 58 K HN 0.025 8.345 8.250 0.117 0.000 0.455 59 G N 2.202 110.999 108.800 -0.006 0.000 2.541 59 G HA2 -0.244 3.684 3.960 -0.052 0.000 0.686 59 G HA3 -0.244 3.628 3.960 -0.146 0.000 0.686 59 G C -1.518 173.274 174.900 -0.179 0.000 1.286 59 G CA -0.847 44.196 45.100 -0.095 0.000 0.894 59 G HN -0.004 8.268 8.290 -0.031 0.000 0.575 60 F N 0.514 120.314 119.950 -0.249 0.000 2.538 60 F HA -0.073 4.457 4.527 -0.039 -0.027 0.371 60 F C -0.858 174.727 175.800 -0.358 0.000 1.087 60 F CA 1.546 59.431 58.000 -0.192 0.000 1.250 60 F CB 1.184 40.082 39.000 -0.170 0.000 1.110 60 F HN 0.349 8.700 8.300 0.084 0.000 0.570 61 W N 3.752 125.189 121.300 0.228 0.000 2.543 61 W HA 0.173 4.977 4.660 0.239 0.000 0.318 61 W C -1.605 175.136 176.519 0.371 0.000 1.002 61 W CA -1.237 56.275 57.345 0.279 0.000 1.302 61 W CB 2.592 32.199 29.460 0.245 0.000 1.299 61 W HN 0.533 8.868 8.180 0.342 0.050 0.424 62 A N 5.293 128.366 122.820 0.421 0.000 2.276 62 A HA 0.612 5.158 4.320 0.231 -0.087 0.300 62 A C -1.078 176.584 177.584 0.130 0.000 1.235 62 A CA -1.443 50.718 52.037 0.206 0.000 0.867 62 A CB 1.491 20.455 19.000 -0.059 0.000 1.137 62 A HN 0.556 8.892 8.150 0.311 0.000 0.527 63 G N 3.674 112.449 108.800 -0.043 0.000 2.977 63 G HA2 0.317 3.990 3.960 -0.704 0.000 0.306 63 G HA3 0.317 3.731 3.960 -0.911 0.000 0.306 63 G C -1.336 173.103 174.900 -0.768 0.000 0.885 63 G CA -0.819 43.894 45.100 -0.645 0.000 1.649 63 G HN 0.008 8.255 8.290 0.144 0.130 0.514 64 V N 5.171 124.849 119.914 -0.393 0.000 2.715 64 V HA -0.048 4.090 4.120 -0.320 -0.210 0.299 64 V C -0.815 175.147 176.094 -0.220 0.000 1.054 64 V CA 0.513 62.639 62.300 -0.291 0.000 1.077 64 V CB 1.044 32.763 31.823 -0.173 0.000 0.972 64 V HN -0.003 8.033 8.190 -0.257 0.000 0.484 65 E N 6.083 126.194 120.200 -0.148 0.000 2.063 65 E HA 0.183 4.582 4.350 0.082 0.000 0.265 65 E C -0.556 176.065 176.600 0.035 0.000 0.919 65 E CA -1.741 54.664 56.400 0.008 0.000 0.756 65 E CB 1.004 30.734 29.700 0.050 0.000 1.120 65 E HN 0.333 8.544 8.360 -0.165 0.051 0.414 66 L N 7.332 128.571 121.223 0.027 0.000 2.455 66 L HA -0.100 4.451 4.340 -0.015 -0.220 0.272 66 L C 0.392 177.268 176.870 0.008 0.000 1.174 66 L CA 0.484 55.312 54.840 -0.021 0.000 0.869 66 L CB -0.021 41.983 42.059 -0.092 0.000 1.130 66 L HN 0.080 8.331 8.230 0.034 0.000 0.474 67 D N 1.905 122.326 120.400 0.034 0.000 2.182 67 D HA -0.308 4.438 4.640 0.176 0.000 0.201 67 D C -0.141 176.184 176.300 0.041 0.000 0.986 67 D CA 4.014 58.072 54.000 0.098 0.000 0.847 67 D CB 0.272 41.127 40.800 0.092 0.000 0.942 67 D HN 0.203 8.590 8.370 0.028 0.000 0.467 68 K N -4.096 116.209 120.400 -0.159 0.000 2.166 68 K HA 0.482 4.730 4.320 -0.119 0.000 0.245 68 K C -2.271 173.899 176.600 -0.717 0.000 0.967 68 K CA -3.106 53.020 56.287 -0.268 0.000 0.863 68 K CB 1.466 33.908 32.500 -0.097 0.000 1.107 68 K HN -0.339 7.812 8.250 -0.126 0.024 0.436 69 P HA 0.150 4.387 4.420 -0.587 -0.169 0.241 69 P C -1.415 175.780 177.300 -0.175 0.000 1.760 69 P CA 0.429 63.311 63.100 -0.363 0.000 1.081 69 P CB -0.962 30.753 31.700 0.026 0.000 1.975 70 E N -0.237 119.845 120.200 -0.198 0.000 2.364 70 E HA 0.043 4.355 4.350 -0.062 0.000 0.203 70 E C 0.637 177.205 176.600 -0.053 0.000 0.888 70 E CA 0.162 56.507 56.400 -0.091 0.000 0.989 70 E CB 1.204 30.857 29.700 -0.077 0.000 0.985 70 E HN 0.334 8.461 8.360 -0.312 0.046 0.499 71 G N -0.433 108.334 108.800 -0.055 0.000 2.631 71 G HA2 -0.069 3.893 3.960 0.003 0.000 0.271 71 G HA3 -0.069 3.899 3.960 0.013 0.000 0.271 71 G C -1.058 173.843 174.900 0.002 0.000 1.302 71 G CA -0.277 44.820 45.100 -0.005 0.000 1.002 71 G HN -0.328 7.900 8.290 -0.105 0.000 0.519 72 N N -3.063 115.639 118.700 0.003 0.000 2.466 72 N HA 0.086 4.813 4.740 -0.020 0.000 0.272 72 N C -0.808 174.666 175.510 -0.060 0.000 1.455 72 N CA -1.016 52.017 53.050 -0.028 0.000 0.875 72 N CB 1.501 39.962 38.487 -0.043 0.000 1.372 72 N HN -0.057 8.335 8.380 0.019 0.000 0.492 73 N N -1.650 117.037 118.700 -0.021 0.000 2.825 73 N HA 0.200 4.877 4.740 -0.105 0.000 0.253 73 N C -2.369 173.126 175.510 -0.024 0.000 1.426 73 N CA -0.280 52.743 53.050 -0.044 0.000 0.851 73 N CB 4.181 42.685 38.487 0.029 0.000 1.470 73 N HN -0.678 7.712 8.380 0.017 0.000 0.517 74 N N -1.676 116.975 118.700 -0.080 0.000 2.351 74 N HA 0.253 5.067 4.740 -0.066 -0.114 0.254 74 N C 0.041 175.370 175.510 -0.300 0.000 1.241 74 N CA -1.550 51.428 53.050 -0.119 0.000 0.883 74 N CB 0.665 39.097 38.487 -0.091 0.000 1.202 74 N HN 0.327 8.650 8.380 -0.094 0.000 0.512 75 G N -1.238 107.257 108.800 -0.510 0.000 2.317 75 G HA2 -0.400 2.063 3.960 -2.496 0.000 0.227 75 G HA3 -0.400 3.004 3.960 -1.252 -0.195 0.227 75 G C -0.510 174.257 174.900 -0.221 0.000 1.042 75 G CA 0.442 44.855 45.100 -1.146 0.000 0.623 75 G HN 0.226 8.283 8.290 -0.282 0.064 0.509 76 T N 4.624 119.127 114.554 -0.085 0.000 2.738 76 T HA 0.253 4.874 4.350 0.095 -0.214 0.298 76 T C -1.293 173.435 174.700 0.047 0.000 0.962 76 T CA 0.143 62.258 62.100 0.025 0.000 0.972 76 T CB 0.668 69.501 68.868 -0.059 0.000 0.928 76 T HN -0.633 7.650 8.240 -0.153 -0.135 0.474 77 Y N 8.653 128.960 120.300 0.011 0.000 2.454 77 Y HA 0.012 4.373 4.550 -0.315 0.000 0.345 77 Y C -0.162 175.615 175.900 -0.204 0.000 0.970 77 Y CA -0.870 57.061 58.100 -0.282 0.000 1.204 77 Y CB 0.789 38.751 38.460 -0.830 0.000 1.122 77 Y HN 0.502 9.028 8.280 0.410 0.000 0.514 78 D N 8.158 128.560 120.400 0.003 0.000 2.870 78 D HA -0.358 4.260 4.640 -0.036 0.000 0.228 78 D C -0.248 176.062 176.300 0.016 0.000 1.147 78 D CA 0.986 55.001 54.000 0.025 0.000 0.757 78 D CB -0.682 40.180 40.800 0.103 0.000 1.091 78 D HN 0.777 9.038 8.370 -0.183 0.000 0.429 79 G N -5.028 103.766 108.800 -0.010 0.000 2.279 79 G HA2 -0.424 3.512 3.960 -0.041 0.000 0.223 79 G HA3 -0.424 3.522 3.960 -0.024 0.000 0.223 79 G C -0.046 174.827 174.900 -0.046 0.000 1.015 79 G CA -0.126 44.957 45.100 -0.028 0.000 0.621 79 G HN 0.013 8.265 8.290 -0.024 0.023 0.506 80 I N 4.999 125.552 120.570 -0.028 0.000 2.483 80 I HA -0.126 3.931 4.170 -0.188 0.000 0.291 80 I C -0.836 175.109 176.117 -0.286 0.000 1.112 80 I CA -1.522 59.681 61.300 -0.163 0.000 1.350 80 I CB -2.142 35.779 38.000 -0.131 0.000 1.419 80 I HN -0.367 7.697 8.210 0.041 0.171 0.523 81 A N 8.479 131.118 122.820 -0.300 0.000 2.440 81 A HA -0.054 4.189 4.320 -0.128 0.000 0.251 81 A C -1.337 175.990 177.584 -0.429 0.000 1.089 81 A CA 0.429 52.322 52.037 -0.240 0.000 0.779 81 A CB 0.326 19.241 19.000 -0.141 0.000 1.022 81 A HN 0.303 8.306 8.150 -0.246 0.000 0.492 82 Y N 1.222 121.488 120.300 -0.058 0.000 2.723 82 Y HA 0.078 4.552 4.550 -0.128 0.000 0.272 82 Y C -0.997 175.080 175.900 0.294 0.000 1.142 82 Y CA 0.658 58.760 58.100 0.004 0.000 1.217 82 Y CB 3.022 41.544 38.460 0.104 0.000 1.391 82 Y HN -0.029 8.255 8.280 0.006 0.000 0.479 83 F N -6.229 113.849 119.950 0.214 0.000 2.985 83 F HA 0.287 4.902 4.527 0.147 0.000 0.322 83 F C -1.977 173.881 175.800 0.096 0.000 1.187 83 F CA -2.325 55.766 58.000 0.152 0.000 0.910 83 F CB 0.930 40.023 39.000 0.156 0.000 1.411 83 F HN -1.047 7.098 8.300 -0.258 0.000 0.492 84 E N 1.574 121.917 120.200 0.238 0.000 2.183 84 E HA 0.191 4.525 4.350 -0.027 0.000 0.271 84 E C -1.202 175.492 176.600 0.157 0.000 0.919 84 E CA -0.702 55.753 56.400 0.092 0.000 0.781 84 E CB 1.720 31.472 29.700 0.086 0.000 1.140 84 E HN 0.115 8.709 8.360 0.389 0.000 0.402 85 C N 1.731 121.059 119.300 0.046 0.000 3.233 85 C HA 0.245 4.745 4.460 0.067 0.000 0.358 85 C C -1.408 173.563 174.990 -0.031 0.000 1.461 85 C CA -2.557 56.500 59.018 0.065 0.000 1.180 85 C CB 2.161 30.026 27.740 0.208 0.000 1.604 85 C HN 0.316 8.529 8.230 -0.027 0.000 0.437 86 K N 0.868 121.210 120.400 -0.097 0.000 2.244 86 K HA -0.118 4.102 4.320 -0.166 0.000 0.242 86 K C 0.849 177.415 176.600 -0.057 0.000 1.082 86 K CA 0.477 56.654 56.287 -0.182 0.000 0.841 86 K CB 0.565 32.712 32.500 -0.589 0.000 1.129 86 K HN 0.294 8.487 8.250 -0.095 0.000 0.516 87 E N -0.859 119.320 120.200 -0.034 0.000 2.076 87 E HA -0.252 4.079 4.350 -0.031 0.000 0.190 87 E C -0.833 175.786 176.600 0.032 0.000 0.979 87 E CA 2.638 59.033 56.400 -0.007 0.000 0.807 87 E CB 0.510 30.206 29.700 -0.007 0.000 0.761 87 E HN 0.399 8.724 8.360 -0.058 0.000 0.454 88 K N -4.762 115.708 120.400 0.117 0.000 3.206 88 K HA 0.245 4.734 4.320 0.062 -0.132 0.180 88 K C -1.057 175.668 176.600 0.207 0.000 1.088 88 K CA -0.805 55.553 56.287 0.118 0.000 0.872 88 K CB -0.406 32.135 32.500 0.068 0.000 0.976 88 K HN -0.412 7.941 8.250 0.172 0.000 0.564 89 H N -0.127 118.954 119.070 0.019 0.000 2.545 89 H HA 0.347 4.921 4.556 0.030 0.000 0.251 89 H C 0.255 175.618 175.328 0.060 0.000 0.934 89 H CA 0.580 56.651 56.048 0.038 0.000 1.116 89 H CB 3.479 33.270 29.762 0.048 0.000 1.439 89 H HN -0.482 7.940 8.280 0.235 0.000 0.445 90 G N -1.299 107.638 108.800 0.229 0.000 2.380 90 G HA2 0.176 4.470 3.960 0.213 0.000 0.262 90 G HA3 0.176 4.409 3.960 0.455 0.000 0.262 90 G C -2.783 172.180 174.900 0.105 0.000 1.243 90 G CA 0.126 45.378 45.100 0.253 0.000 0.865 90 G HN -0.475 7.946 8.290 0.219 0.000 0.513 91 I N 2.545 123.122 120.570 0.012 0.000 2.569 91 I HA 0.368 4.601 4.170 0.104 0.000 0.290 91 I C -2.352 173.752 176.117 -0.023 0.000 1.088 91 I CA -1.435 59.883 61.300 0.029 0.000 1.047 91 I CB 4.041 42.074 38.000 0.055 0.000 1.237 91 I HN 0.875 8.958 8.210 -0.029 0.109 0.421 92 F N 7.162 127.243 119.950 0.218 0.000 2.413 92 F HA 0.450 5.404 4.527 0.316 -0.238 0.359 92 F C 0.074 176.153 175.800 0.465 0.000 1.122 92 F CA -0.887 57.312 58.000 0.332 0.000 1.160 92 F CB 0.284 39.455 39.000 0.284 0.000 1.146 92 F HN 0.024 8.648 8.300 0.541 0.000 0.514 93 A N 5.734 128.850 122.820 0.492 0.000 2.365 93 A HA 0.605 5.203 4.320 0.463 0.000 0.318 93 A C -3.037 174.628 177.584 0.134 0.000 1.091 93 A CA -3.091 49.144 52.037 0.329 0.000 0.763 93 A CB 1.261 20.328 19.000 0.113 0.000 1.248 93 A HN 0.790 9.146 8.150 0.343 0.000 0.442 94 P HA 0.391 4.624 4.420 -0.595 -0.171 0.269 94 P C -0.205 176.958 177.300 -0.228 0.000 1.211 94 P CA -1.666 61.222 63.100 -0.354 0.000 0.781 94 P CB -0.688 30.803 31.700 -0.348 0.000 0.877 95 P HA -0.233 3.987 4.420 -0.334 0.000 0.217 95 P C 1.135 178.283 177.300 -0.254 0.000 1.150 95 P CA 2.445 65.375 63.100 -0.283 0.000 0.832 95 P CB 0.066 31.574 31.700 -0.320 0.000 0.787 96 Q N -4.042 115.642 119.800 -0.193 0.000 2.234 96 Q HA -0.231 4.032 4.340 -0.128 0.000 0.206 96 Q C 0.203 176.126 176.000 -0.128 0.000 0.980 96 Q CA 2.213 57.933 55.803 -0.139 0.000 0.869 96 Q CB -1.479 27.194 28.738 -0.109 0.000 0.912 96 Q HN 0.467 8.602 8.270 -0.196 0.018 0.436 97 K N -1.951 118.362 120.400 -0.145 0.000 2.684 97 K HA 0.181 4.442 4.320 -0.099 0.000 0.215 97 K C -1.722 174.767 176.600 -0.184 0.000 1.073 97 K CA -1.070 55.142 56.287 -0.125 0.000 1.197 97 K CB -0.378 32.072 32.500 -0.084 0.000 0.955 97 K HN -0.661 7.353 8.250 -0.162 0.140 0.473 98 I N -0.174 120.236 120.570 -0.266 0.000 2.390 98 I HA 0.219 4.142 4.170 -0.411 0.000 0.283 98 I C -1.185 174.745 176.117 -0.312 0.000 1.016 98 I CA -2.022 58.994 61.300 -0.474 0.000 1.151 98 I CB -0.924 36.549 38.000 -0.878 0.000 1.293 98 I HN -0.495 7.475 8.210 -0.233 0.100 0.458 99 S N 5.948 121.573 115.700 -0.124 0.000 2.634 99 S HA 0.275 4.997 4.470 0.420 0.000 0.296 99 S C -1.832 172.846 174.600 0.130 0.000 1.104 99 S CA -1.529 56.760 58.200 0.148 0.000 0.920 99 S CB 3.350 66.586 63.200 0.060 0.000 1.111 99 S HN -0.157 8.041 8.310 -0.186 0.000 0.493 100 H N 1.307 120.476 119.070 0.165 0.000 2.767 100 H HA -0.027 4.621 4.556 0.153 0.000 0.316 100 H C 0.271 175.600 175.328 0.001 0.000 1.059 100 H CA 0.638 56.736 56.048 0.082 0.000 1.461 100 H CB 0.119 29.872 29.762 -0.015 0.000 1.475 100 H HN 0.341 8.882 8.280 0.434 0.000 0.531 101 I N 6.580 127.188 120.570 0.063 0.000 2.618 101 I HA -0.162 3.939 4.170 -0.115 0.000 0.284 101 I C -1.048 175.089 176.117 0.034 0.000 1.146 101 I CA -1.480 59.803 61.300 -0.028 0.000 1.425 101 I CB -0.420 37.550 38.000 -0.050 0.000 1.383 101 I HN 0.097 8.342 8.210 0.058 0.000 0.562 102 P HA -0.012 4.441 4.420 0.055 0.000 0.265 102 P C -0.104 177.267 177.300 0.119 0.000 1.187 102 P CA -0.326 62.818 63.100 0.073 0.000 0.766 102 P CB 0.787 32.544 31.700 0.094 0.000 0.820 103 E N 0.551 120.802 120.200 0.086 0.000 2.209 103 E HA -0.272 4.127 4.350 0.082 0.000 0.196 103 E C 0.818 177.477 176.600 0.098 0.000 0.993 103 E CA 2.337 58.785 56.400 0.080 0.000 0.819 103 E CB -0.173 29.556 29.700 0.047 0.000 0.745 103 E HN 0.448 8.845 8.360 0.063 0.000 0.477 104 N N -1.127 117.642 118.700 0.116 0.000 2.597 104 N HA -0.002 4.781 4.740 0.071 0.000 0.269 104 N C -1.216 174.392 175.510 0.163 0.000 1.204 104 N CA -0.013 53.100 53.050 0.105 0.000 0.947 104 N CB -0.545 37.989 38.487 0.079 0.000 1.258 104 N HN -0.003 8.408 8.380 0.116 0.038 0.508 105 F N 0.028 119.991 119.950 0.022 0.000 2.566 105 F HA 0.234 4.775 4.527 0.023 0.000 0.352 105 F C -1.996 173.820 175.800 0.026 0.000 1.534 105 F CA -0.377 57.637 58.000 0.024 0.000 1.097 105 F CB 0.752 39.766 39.000 0.022 0.000 1.488 105 F HN -0.850 7.486 8.300 0.221 0.097 0.562 106 D N -1.391 119.033 120.400 0.039 0.000 2.914 106 D HA 0.022 4.693 4.640 0.051 0.000 0.236 106 D C -1.299 175.014 176.300 0.020 0.000 1.405 106 D CA -0.563 53.466 54.000 0.049 0.000 0.900 106 D CB 0.379 41.229 40.800 0.083 0.000 1.518 106 D HN -0.654 7.709 8.370 -0.012 0.000 0.548 107 D N -0.597 119.802 120.400 -0.003 0.000 2.144 107 D HA -0.236 4.423 4.640 0.032 0.000 0.199 107 D C -0.515 175.885 176.300 0.166 0.000 0.984 107 D CA 1.282 55.309 54.000 0.045 0.000 0.834 107 D CB 0.409 41.214 40.800 0.008 0.000 0.955 107 D HN 0.156 8.491 8.370 -0.059 0.000 0.465 108 Y N -1.688 118.603 120.300 -0.014 0.000 2.323 108 Y HA 0.127 4.679 4.550 0.004 0.000 0.322 108 Y C -1.616 174.293 175.900 0.015 0.000 1.133 108 Y CA -0.317 57.784 58.100 0.001 0.000 1.093 108 Y CB 1.648 40.107 38.460 -0.003 0.000 1.203 108 Y HN -0.625 7.739 8.280 0.139 0.000 0.427 109 V N 2.570 122.333 119.914 -0.251 0.000 2.378 109 V HA 0.364 4.467 4.120 -0.028 0.000 0.288 109 V C -1.296 174.663 176.094 -0.226 0.000 1.016 109 V CA -0.060 62.156 62.300 -0.141 0.000 0.840 109 V CB 0.767 32.545 31.823 -0.076 0.000 0.994 109 V HN -0.068 7.870 8.190 -0.419 0.000 0.431 110 D N 5.099 125.446 120.400 -0.089 0.000 3.602 110 D HA 0.149 4.744 4.640 -0.076 0.000 0.275 110 D C -1.484 174.831 176.300 0.025 0.000 1.348 110 D CA 0.286 54.254 54.000 -0.054 0.000 0.768 110 D CB 1.140 41.909 40.800 -0.050 0.000 1.373 110 D HN 0.231 8.598 8.370 -0.005 0.000 0.683 111 I N -4.197 116.389 120.570 0.026 0.000 3.457 111 I HA 0.290 4.487 4.170 0.045 0.000 0.307 111 I C -1.466 174.671 176.117 0.034 0.000 1.138 111 I CA -1.056 60.270 61.300 0.043 0.000 0.974 111 I CB 2.491 40.531 38.000 0.066 0.000 1.324 111 I HN -0.548 7.669 8.210 0.012 0.000 0.485 112 N N 0.342 119.064 118.700 0.036 0.000 2.385 112 N HA -0.290 4.468 4.740 0.030 0.000 0.290 112 N C -1.615 173.911 175.510 0.026 0.000 1.440 112 N CA 0.807 53.877 53.050 0.033 0.000 0.633 112 N CB 0.063 38.575 38.487 0.042 0.000 0.927 112 N HN 0.213 8.616 8.380 0.037 0.000 0.496 113 E N 1.320 121.533 120.200 0.022 0.000 2.683 113 E HA 0.119 4.481 4.350 0.021 0.000 0.389 113 E C -1.601 175.009 176.600 0.016 0.000 1.040 113 E CA -0.375 56.037 56.400 0.019 0.000 0.739 113 E CB 1.052 30.763 29.700 0.017 0.000 1.597 113 E HN -0.148 8.223 8.360 0.018 0.000 0.381 114 D N 2.162 122.573 120.400 0.018 0.000 2.597 114 D HA -0.015 4.631 4.640 0.010 0.000 0.261 114 D C -0.467 175.842 176.300 0.015 0.000 1.023 114 D CA 0.941 54.950 54.000 0.014 0.000 0.927 114 D CB 0.897 41.706 40.800 0.015 0.000 1.168 114 D HN 0.233 8.616 8.370 0.023 0.000 0.491 115 E N 0.966 121.177 120.200 0.019 0.000 2.081 115 E HA -0.017 4.343 4.350 0.017 0.000 0.270 115 E C -0.864 175.745 176.600 0.015 0.000 1.180 115 E CA 0.319 56.730 56.400 0.018 0.000 0.926 115 E CB -0.487 29.227 29.700 0.022 0.000 1.035 115 E HN -0.018 8.356 8.360 0.023 0.000 0.418 116 D N 5.081 125.489 120.400 0.013 0.000 2.478 116 D HA 0.210 4.857 4.640 0.012 0.000 0.240 116 D C -1.159 175.147 176.300 0.010 0.000 1.364 116 D CA 0.467 54.474 54.000 0.011 0.000 0.987 116 D CB 1.379 42.185 40.800 0.011 0.000 1.328 116 D HN 0.184 8.561 8.370 0.012 0.000 0.584 117 S N 1.202 116.908 115.700 0.010 0.000 2.685 117 S HA 0.417 4.892 4.470 0.008 0.000 0.282 117 S C -0.594 174.011 174.600 0.008 0.000 1.159 117 S CA -0.684 57.521 58.200 0.009 0.000 0.833 117 S CB 2.156 65.361 63.200 0.009 0.000 1.151 117 S HN 0.075 8.392 8.310 0.010 0.000 0.485 118 G N 0.147 108.951 108.800 0.007 0.000 4.341 118 G HA2 0.110 4.075 3.960 0.007 0.000 0.251 118 G HA3 0.110 4.074 3.960 0.007 0.000 0.251 118 G C -1.820 173.084 174.900 0.006 0.000 1.036 118 G CA 0.030 45.135 45.100 0.007 0.000 0.708 118 G HN 0.107 8.402 8.290 0.007 0.000 0.510 119 P HA -0.079 4.344 4.420 0.005 0.000 0.212 119 P C 0.284 177.587 177.300 0.005 0.000 1.178 119 P CA -0.297 62.806 63.100 0.006 0.000 0.915 119 P CB 0.538 32.242 31.700 0.006 0.000 0.788 120 S N -1.690 114.014 115.700 0.006 0.000 2.608 120 S HA 0.024 4.497 4.470 0.005 0.000 0.261 120 S C -0.239 174.364 174.600 0.005 0.000 1.314 120 S CA -0.805 57.398 58.200 0.005 0.000 0.992 120 S CB 0.807 64.010 63.200 0.005 0.000 0.935 120 S HN -0.140 8.174 8.310 0.006 0.000 0.564 121 S N 1.771 117.474 115.700 0.005 0.000 2.415 121 S HA 0.142 4.615 4.470 0.005 0.000 0.313 121 S C 0.110 174.713 174.600 0.005 0.000 1.067 121 S CA -0.156 58.046 58.200 0.004 0.000 1.099 121 S CB 0.099 63.301 63.200 0.004 0.000 0.991 121 S HN 0.227 8.540 8.310 0.004 0.000 0.491 122 G N 0.000 108.803 108.800 0.005 0.000 5.446 122 G HA2 0.000 nan 3.960 nan 0.000 0.244 122 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 122 G CA 0.000 45.103 45.100 0.005 0.000 0.502 122 G HN 0.000 8.293 8.290 0.005 0.000 0.925