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 2dlh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPVL TQTSEQAPSS APRDVQARML SSTTILVQWK EPEEPNGQIQ DATA SEQUENCE GYRVYYTMDP TQHVNNWMKH NVADSQITTI GNLVPQKTYS VKVLAFTSIG DATA SEQUENCE DGPLSSDIQV ITQTGSGPSS G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 0.546 116.247 115.700 0.001 0.000 2.578 2 S HA 0.181 4.652 4.470 0.002 0.000 0.283 2 S C -0.204 174.396 174.600 0.002 0.000 1.195 2 S CA -0.825 57.376 58.200 0.001 0.000 1.050 2 S CB 1.549 64.750 63.200 0.002 0.000 1.012 2 S HN -0.329 7.982 8.310 0.001 0.000 0.511 3 S N 1.877 117.579 115.700 0.002 0.000 2.475 3 S HA 0.094 4.565 4.470 0.002 0.000 0.281 3 S C -0.085 174.516 174.600 0.002 0.000 1.198 3 S CA -0.231 57.970 58.200 0.002 0.000 1.063 3 S CB 0.272 63.473 63.200 0.002 0.000 0.972 3 S HN 0.313 8.624 8.310 0.002 0.000 0.486 4 G N 4.906 113.707 108.800 0.002 0.000 3.851 4 G HA2 0.065 4.027 3.960 0.002 0.000 0.194 4 G HA3 0.065 4.027 3.960 0.002 0.000 0.194 4 G C -0.457 174.445 174.900 0.002 0.000 1.402 4 G CA 0.742 45.843 45.100 0.002 0.000 0.901 4 G HN 0.567 8.858 8.290 0.002 0.000 0.685 5 S N 2.484 118.185 115.700 0.002 0.000 2.790 5 S HA 0.312 4.783 4.470 0.002 0.000 0.202 5 S C 0.021 174.622 174.600 0.001 0.000 1.383 5 S CA -0.491 57.710 58.200 0.001 0.000 1.026 5 S CB -0.381 62.819 63.200 0.001 0.000 1.253 5 S HN 0.138 8.449 8.310 0.002 0.000 0.489 6 S N 3.400 119.101 115.700 0.001 0.000 2.335 6 S HA -0.053 4.418 4.470 0.001 0.000 0.217 6 S C 0.284 174.884 174.600 0.001 0.000 1.032 6 S CA 1.166 59.366 58.200 0.001 0.000 0.985 6 S CB 0.722 63.923 63.200 0.001 0.000 0.896 6 S HN 0.200 8.511 8.310 0.002 0.000 0.445 7 G N 0.571 109.372 108.800 0.001 0.000 2.749 7 G HA2 0.380 4.341 3.960 0.001 0.000 0.300 7 G HA3 0.380 4.341 3.960 0.001 0.000 0.300 7 G C -3.166 171.735 174.900 0.001 0.000 1.352 7 G CA -1.121 43.980 45.100 0.001 0.000 0.789 7 G HN -0.314 7.977 8.290 0.001 0.000 0.509 8 P HA 0.037 4.458 4.420 0.001 0.000 0.272 8 P C -0.434 176.867 177.300 0.001 0.000 1.230 8 P CA -0.328 62.773 63.100 0.001 0.000 0.788 8 P CB 0.805 32.506 31.700 0.001 0.000 0.949 9 V N -3.488 116.427 119.914 0.002 0.000 5.998 9 V HA -0.437 3.684 4.120 0.002 0.000 0.253 9 V C -0.296 175.799 176.094 0.002 0.000 0.630 9 V CA 0.304 62.605 62.300 0.002 0.000 0.750 9 V CB -1.272 30.552 31.823 0.002 0.000 0.744 9 V HN 0.118 8.309 8.190 0.002 0.000 0.481 10 L N 2.179 123.403 121.223 0.002 0.000 2.490 10 L HA 0.116 4.457 4.340 0.002 0.000 0.245 10 L C 1.471 178.342 176.870 0.002 0.000 1.185 10 L CA -0.830 54.011 54.840 0.002 0.000 0.813 10 L CB 0.718 42.778 42.059 0.002 0.000 1.233 10 L HN -0.174 8.057 8.230 0.002 0.000 0.489 11 T N -0.385 114.171 114.554 0.003 0.000 2.867 11 T HA -0.268 4.083 4.350 0.003 0.000 0.268 11 T C -0.788 173.914 174.700 0.003 0.000 1.057 11 T CA 2.177 64.279 62.100 0.003 0.000 1.136 11 T CB 0.001 68.871 68.868 0.003 0.000 0.874 11 T HN 0.306 8.548 8.240 0.003 0.000 0.466 12 Q N 0.178 119.980 119.800 0.003 0.000 2.313 12 Q HA 0.203 4.545 4.340 0.004 0.000 0.260 12 Q C -2.246 173.756 176.000 0.004 0.000 0.972 12 Q CA -0.341 55.464 55.803 0.004 0.000 0.886 12 Q CB 1.331 30.072 28.738 0.004 0.000 1.373 12 Q HN -0.255 7.995 8.270 0.003 0.022 0.416 13 T N -0.805 113.751 114.554 0.004 0.000 3.305 13 T HA 0.174 4.526 4.350 0.003 0.000 0.309 13 T C -1.193 173.509 174.700 0.004 0.000 0.889 13 T CA -0.420 61.682 62.100 0.003 0.000 1.386 13 T CB 0.121 68.991 68.868 0.003 0.000 0.929 13 T HN -0.162 8.080 8.240 0.004 0.000 0.538 14 S N 3.984 119.687 115.700 0.004 0.000 2.706 14 S HA 0.118 4.590 4.470 0.004 0.000 0.270 14 S C -0.805 173.799 174.600 0.005 0.000 1.163 14 S CA 0.280 58.483 58.200 0.005 0.000 1.042 14 S CB 2.058 65.261 63.200 0.005 0.000 1.079 14 S HN -0.258 8.054 8.310 0.004 0.000 0.474 15 E N 5.795 125.998 120.200 0.005 0.000 2.194 15 E HA 0.056 4.452 4.350 0.005 -0.042 0.284 15 E C -0.925 175.680 176.600 0.008 0.000 1.035 15 E CA 0.064 56.467 56.400 0.005 0.000 0.836 15 E CB 0.379 30.081 29.700 0.002 0.000 1.070 15 E HN 0.212 8.575 8.360 0.004 0.000 0.401 16 Q N 2.082 121.888 119.800 0.010 0.000 2.712 16 Q HA 0.179 4.527 4.340 0.014 0.000 0.267 16 Q C -0.651 175.359 176.000 0.017 0.000 1.062 16 Q CA -1.412 54.399 55.803 0.014 0.000 0.888 16 Q CB 3.570 32.316 28.738 0.013 0.000 1.374 16 Q HN -0.196 8.079 8.270 0.009 0.000 0.498 17 A N -0.602 122.232 122.820 0.024 0.000 2.448 17 A HA 0.277 4.619 4.320 0.037 0.000 0.239 17 A C -1.648 175.955 177.584 0.032 0.000 1.080 17 A CA -1.573 50.484 52.037 0.035 0.000 0.779 17 A CB -0.832 18.194 19.000 0.044 0.000 1.026 17 A HN 0.211 8.375 8.150 0.023 0.000 0.499 18 P HA -0.022 4.708 4.420 0.032 -0.291 0.271 18 P C -1.630 175.696 177.300 0.044 0.000 1.233 18 P CA 0.110 63.234 63.100 0.041 0.000 0.764 18 P CB 0.489 32.218 31.700 0.049 0.000 0.825 19 S N 2.160 117.881 115.700 0.035 0.000 2.484 19 S HA 0.172 4.660 4.470 0.030 0.000 0.242 19 S C -1.437 173.182 174.600 0.030 0.000 1.158 19 S CA -0.577 57.641 58.200 0.030 0.000 1.162 19 S CB 0.069 63.282 63.200 0.022 0.000 0.850 19 S HN -0.351 7.978 8.310 0.033 0.000 0.477 20 S N 0.865 116.589 115.700 0.040 0.000 2.603 20 S HA 0.116 4.605 4.470 0.031 0.000 0.274 20 S C -1.428 173.201 174.600 0.049 0.000 1.168 20 S CA -0.538 57.686 58.200 0.040 0.000 0.963 20 S CB 1.929 65.155 63.200 0.043 0.000 1.078 20 S HN -0.579 7.684 8.310 0.048 0.076 0.477 21 A N 5.576 128.417 122.820 0.035 0.000 2.406 21 A HA 0.324 4.805 4.320 0.033 -0.142 0.243 21 A C -1.186 176.419 177.584 0.035 0.000 1.082 21 A CA -1.849 50.204 52.037 0.028 0.000 0.786 21 A CB -0.548 18.457 19.000 0.008 0.000 1.029 21 A HN 0.230 8.396 8.150 0.027 0.000 0.495 22 P HA 0.029 4.496 4.420 0.078 0.000 0.271 22 P C -1.039 176.282 177.300 0.034 0.000 1.218 22 P CA -0.302 62.807 63.100 0.015 0.000 0.780 22 P CB 0.854 32.456 31.700 -0.163 0.000 0.901 23 R N -1.526 119.025 120.500 0.085 0.000 2.893 23 R HA 0.141 4.516 4.340 0.058 0.000 0.245 23 R C -0.789 175.582 176.300 0.117 0.000 1.192 23 R CA -1.559 54.589 56.100 0.080 0.000 1.077 23 R CB 1.919 32.258 30.300 0.065 0.000 1.253 23 R HN -0.640 7.701 8.270 0.118 0.000 0.505 24 D N -3.707 116.746 120.400 0.087 0.000 2.911 24 D HA -0.359 4.320 4.640 0.064 0.000 0.227 24 D C -1.266 175.114 176.300 0.133 0.000 1.164 24 D CA 1.212 55.266 54.000 0.089 0.000 0.782 24 D CB -0.262 40.581 40.800 0.072 0.000 1.094 24 D HN 0.427 8.836 8.370 0.065 0.000 0.425 25 V N -1.633 118.362 119.914 0.135 0.000 2.387 25 V HA -0.033 4.419 4.120 0.268 -0.171 0.260 25 V C -0.227 175.933 176.094 0.111 0.000 1.054 25 V CA 1.002 63.397 62.300 0.157 0.000 0.967 25 V CB -0.644 31.224 31.823 0.075 0.000 1.036 25 V HN -0.122 8.089 8.190 0.101 0.039 0.481 26 Q N 7.919 127.791 119.800 0.121 0.000 2.345 26 Q HA 0.330 4.712 4.340 0.071 0.000 0.275 26 Q C -1.966 174.080 176.000 0.077 0.000 1.063 26 Q CA -1.310 54.541 55.803 0.080 0.000 0.819 26 Q CB 5.008 33.779 28.738 0.055 0.000 1.356 26 Q HN -0.170 8.195 8.270 0.159 0.000 0.418 27 A N 2.761 125.615 122.820 0.057 0.000 2.287 27 A HA 1.026 5.602 4.320 0.041 -0.231 0.317 27 A C -0.740 176.856 177.584 0.019 0.000 1.220 27 A CA -1.360 50.700 52.037 0.039 0.000 0.835 27 A CB 1.662 20.683 19.000 0.036 0.000 1.180 27 A HN 0.306 8.487 8.150 0.053 0.000 0.500 28 R N 3.051 123.554 120.500 0.005 0.000 2.437 28 R HA 0.374 4.716 4.340 0.003 0.000 0.310 28 R C -0.956 175.335 176.300 -0.015 0.000 0.955 28 R CA -1.610 54.489 56.100 -0.002 0.000 0.851 28 R CB 1.545 31.843 30.300 -0.003 0.000 1.161 28 R HN 0.010 8.282 8.270 0.003 0.000 0.446 29 M N 3.178 122.769 119.600 -0.015 0.000 2.228 29 M HA -0.166 4.293 4.480 -0.036 0.000 0.351 29 M C -0.728 175.559 176.300 -0.022 0.000 1.233 29 M CA 0.110 55.396 55.300 -0.023 0.000 1.129 29 M CB 0.102 32.692 32.600 -0.016 0.000 1.604 29 M HN 0.519 8.805 8.290 -0.007 0.000 0.457 30 L N 1.945 123.151 121.223 -0.029 0.000 2.685 30 L HA 0.266 4.594 4.340 -0.020 0.000 0.235 30 L C 0.578 177.434 176.870 -0.023 0.000 1.070 30 L CA 0.298 55.123 54.840 -0.025 0.000 0.888 30 L CB 1.537 43.578 42.059 -0.029 0.000 1.203 30 L HN 0.309 8.517 8.230 -0.038 0.000 0.499 31 S N -2.204 113.479 115.700 -0.028 0.000 2.911 31 S HA 0.235 4.694 4.470 -0.018 0.000 0.319 31 S C -0.232 174.354 174.600 -0.024 0.000 1.154 31 S CA -1.499 56.686 58.200 -0.024 0.000 0.857 31 S CB 2.151 65.336 63.200 -0.026 0.000 1.279 31 S HN -0.596 7.693 8.310 -0.035 0.000 0.593 32 S N -0.469 115.219 115.700 -0.020 0.000 2.461 32 S HA 0.033 4.497 4.470 -0.012 0.000 0.228 32 S C -0.933 173.652 174.600 -0.024 0.000 1.005 32 S CA 2.477 60.668 58.200 -0.015 0.000 0.942 32 S CB 0.274 63.468 63.200 -0.008 0.000 0.776 32 S HN 0.373 8.673 8.310 -0.018 0.000 0.514 33 T N -6.804 107.729 114.554 -0.036 0.000 3.604 33 T HA 0.151 4.460 4.350 -0.068 0.000 0.305 33 T C -2.021 172.632 174.700 -0.077 0.000 0.978 33 T CA -1.362 60.705 62.100 -0.056 0.000 0.999 33 T CB 0.410 69.255 68.868 -0.038 0.000 1.204 33 T HN -0.510 7.680 8.240 -0.033 0.030 0.476 34 T N 2.600 117.109 114.554 -0.075 0.000 2.949 34 T HA 0.494 4.941 4.350 -0.101 -0.157 0.300 34 T C -1.608 173.039 174.700 -0.088 0.000 0.988 34 T CA -0.113 61.938 62.100 -0.082 0.000 0.993 34 T CB 2.643 71.478 68.868 -0.055 0.000 0.984 34 T HN -0.901 7.302 8.240 -0.062 0.000 0.442 35 I N 1.183 121.681 120.570 -0.120 0.000 3.217 35 I HA 0.591 4.714 4.170 -0.078 0.000 0.308 35 I C -2.464 173.598 176.117 -0.092 0.000 1.091 35 I CA -2.958 58.277 61.300 -0.108 0.000 1.013 35 I CB 3.336 41.250 38.000 -0.144 0.000 1.250 35 I HN 0.962 9.082 8.210 -0.150 0.000 0.496 36 L N 0.217 121.401 121.223 -0.065 0.000 2.516 36 L HA 0.358 4.783 4.340 -0.055 -0.117 0.267 36 L C -2.069 174.795 176.870 -0.011 0.000 0.957 36 L CA -0.660 54.153 54.840 -0.045 0.000 0.860 36 L CB 3.678 45.714 42.059 -0.039 0.000 1.265 36 L HN -0.349 7.848 8.230 -0.055 0.000 0.403 37 V N 6.385 126.312 119.914 0.021 0.000 2.357 37 V HA 0.415 4.755 4.120 0.123 -0.146 0.284 37 V C -1.639 174.522 176.094 0.112 0.000 1.018 37 V CA -2.570 59.812 62.300 0.136 0.000 0.841 37 V CB 0.803 32.777 31.823 0.251 0.000 0.991 37 V HN 1.052 9.243 8.190 0.002 0.000 0.437 38 Q N 5.782 125.646 119.800 0.106 0.000 2.347 38 Q HA 0.697 4.933 4.340 -0.399 -0.136 0.271 38 Q C -1.651 174.414 176.000 0.109 0.000 1.064 38 Q CA -1.838 53.912 55.803 -0.089 0.000 0.800 38 Q CB 3.372 32.041 28.738 -0.116 0.000 1.304 38 Q HN -0.161 8.194 8.270 0.142 0.000 0.438 39 W N -1.959 119.286 121.300 -0.091 0.000 3.003 39 W HA 0.734 5.529 4.660 -0.065 -0.174 0.362 39 W C -1.927 174.519 176.519 -0.122 0.000 1.213 39 W CA -1.897 55.389 57.345 -0.100 0.000 1.157 39 W CB 2.517 31.906 29.460 -0.118 0.000 1.493 39 W HN 0.161 7.861 8.180 -0.801 0.000 0.589 40 K N -1.134 119.375 120.400 0.182 0.000 2.258 40 K HA 0.352 4.642 4.320 -0.050 0.000 0.236 40 K C -0.841 175.861 176.600 0.170 0.000 1.008 40 K CA -1.764 54.567 56.287 0.073 0.000 0.869 40 K CB 3.513 36.047 32.500 0.056 0.000 1.171 40 K HN 0.552 8.864 8.250 0.285 0.109 0.447 41 E N 0.323 120.595 120.200 0.121 0.000 2.409 41 E HA -0.070 4.453 4.350 0.288 0.000 0.257 41 E C -0.887 175.808 176.600 0.159 0.000 1.150 41 E CA -0.765 55.750 56.400 0.192 0.000 0.942 41 E CB -0.336 29.463 29.700 0.165 0.000 0.979 41 E HN 0.180 8.581 8.360 0.069 0.000 0.447 42 P HA -0.013 4.470 4.420 0.105 0.000 0.273 42 P C -0.681 176.668 177.300 0.082 0.000 1.250 42 P CA -0.436 62.735 63.100 0.119 0.000 0.793 42 P CB 0.795 32.568 31.700 0.122 0.000 1.011 43 E N -0.845 119.392 120.200 0.061 0.000 2.276 43 E HA -0.117 4.260 4.350 0.045 0.000 0.193 43 E C -0.101 176.522 176.600 0.038 0.000 0.983 43 E CA 1.391 57.818 56.400 0.045 0.000 0.861 43 E CB 0.477 30.199 29.700 0.036 0.000 0.817 43 E HN 0.081 8.476 8.360 0.059 0.000 0.485 44 E N -1.016 119.208 120.200 0.040 0.000 3.167 44 E HA 0.435 4.802 4.350 0.027 0.000 0.212 44 E C -2.091 174.529 176.600 0.033 0.000 1.143 44 E CA -2.547 53.872 56.400 0.032 0.000 1.002 44 E CB 0.246 29.962 29.700 0.027 0.000 1.315 44 E HN -0.114 8.274 8.360 0.047 0.000 0.422 45 P HA -0.170 4.267 4.420 0.029 0.000 0.214 45 P C -0.375 176.932 177.300 0.012 0.000 1.162 45 P CA 2.012 65.126 63.100 0.024 0.000 0.879 45 P CB 0.350 32.062 31.700 0.020 0.000 0.786 46 N N -5.543 113.164 118.700 0.011 0.000 2.747 46 N HA -0.321 4.424 4.740 0.008 0.000 0.249 46 N C -1.786 173.725 175.510 0.002 0.000 1.107 46 N CA 0.644 53.699 53.050 0.008 0.000 0.707 46 N CB -0.626 37.868 38.487 0.012 0.000 1.054 46 N HN 0.311 8.699 8.380 0.013 0.000 0.555 47 G N -5.598 103.199 108.800 -0.005 0.000 2.350 47 G HA2 -0.127 3.828 3.960 -0.009 0.000 0.304 47 G HA3 -0.127 3.825 3.960 -0.013 0.000 0.304 47 G C -2.837 172.046 174.900 -0.029 0.000 1.421 47 G CA -0.505 44.586 45.100 -0.014 0.000 0.934 47 G HN -0.696 7.569 8.290 -0.003 0.024 0.632 48 Q N 0.417 120.196 119.800 -0.035 0.000 2.281 48 Q HA 0.019 4.333 4.340 -0.043 0.000 0.267 48 Q C -0.214 175.725 176.000 -0.101 0.000 1.053 48 Q CA -0.299 55.474 55.803 -0.051 0.000 0.905 48 Q CB 0.486 29.200 28.738 -0.039 0.000 1.195 48 Q HN 0.132 8.386 8.270 -0.026 0.000 0.398 49 I N 5.903 126.392 120.570 -0.135 0.000 2.598 49 I HA -0.246 3.728 4.170 -0.327 0.000 0.284 49 I C 0.629 176.552 176.117 -0.325 0.000 1.140 49 I CA 0.256 61.387 61.300 -0.281 0.000 1.420 49 I CB -0.972 36.852 38.000 -0.294 0.000 1.387 49 I HN 0.430 8.585 8.210 -0.091 0.000 0.553 50 Q N 6.235 125.755 119.800 -0.467 0.000 2.339 50 Q HA 0.044 4.264 4.340 -0.200 0.000 0.205 50 Q C 0.100 175.829 176.000 -0.451 0.000 0.925 50 Q CA 0.223 55.818 55.803 -0.347 0.000 0.898 50 Q CB 1.491 30.121 28.738 -0.181 0.000 1.013 50 Q HN 0.495 8.403 8.270 -0.603 0.000 0.504 51 G N -4.808 103.408 108.800 -0.973 0.000 2.360 51 G HA2 0.099 3.874 3.960 -0.445 0.000 0.276 51 G HA3 0.099 3.905 3.960 -0.257 0.000 0.276 51 G C -3.237 170.936 174.900 -1.212 0.000 1.256 51 G CA 0.610 45.263 45.100 -0.745 0.000 0.890 51 G HN -0.793 6.687 8.290 -1.350 0.000 0.486 52 Y N -3.261 117.153 120.300 0.190 0.000 2.728 52 Y HA 0.328 5.104 4.550 0.377 0.000 0.330 52 Y C -2.572 173.606 175.900 0.462 0.000 1.234 52 Y CA -0.752 57.574 58.100 0.377 0.000 1.070 52 Y CB 4.676 43.337 38.460 0.335 0.000 1.300 52 Y HN -0.618 7.895 8.280 0.388 0.000 0.467 53 R N -1.248 119.502 120.500 0.416 0.000 2.575 53 R HA 0.348 4.748 4.340 0.100 0.000 0.293 53 R C -2.228 174.010 176.300 -0.104 0.000 0.983 53 R CA -1.063 55.092 56.100 0.091 0.000 0.887 53 R CB 3.737 34.024 30.300 -0.022 0.000 1.184 53 R HN -0.214 8.303 8.270 0.412 0.000 0.445 54 V N 4.742 124.543 119.914 -0.187 0.000 2.715 54 V HA 0.754 5.060 4.120 -0.041 -0.210 0.310 54 V C -1.436 174.510 176.094 -0.247 0.000 1.054 54 V CA -2.200 60.045 62.300 -0.092 0.000 0.928 54 V CB 3.379 35.302 31.823 0.166 0.000 1.007 54 V HN 0.269 8.395 8.190 -0.106 0.000 0.437 55 Y N 3.130 123.617 120.300 0.312 0.000 2.329 55 Y HA 0.300 5.088 4.550 0.398 0.000 0.328 55 Y C -1.874 174.413 175.900 0.645 0.000 0.992 55 Y CA -1.126 57.239 58.100 0.441 0.000 1.151 55 Y CB 1.789 40.416 38.460 0.278 0.000 1.150 55 Y HN 0.153 8.683 8.280 0.417 0.000 0.450 56 Y N -0.759 119.814 120.300 0.455 0.000 2.441 56 Y HA 0.706 5.550 4.550 0.188 -0.181 0.334 56 Y C -2.073 173.851 175.900 0.040 0.000 1.061 56 Y CA -2.032 56.190 58.100 0.204 0.000 1.032 56 Y CB 2.962 41.479 38.460 0.095 0.000 1.266 56 Y HN 0.144 8.591 8.280 0.279 0.000 0.441 57 T N 2.500 116.895 114.554 -0.265 0.000 3.047 57 T HA 0.408 4.665 4.350 -0.156 0.000 0.340 57 T C 0.459 174.888 174.700 -0.450 0.000 1.421 57 T CA -1.338 60.530 62.100 -0.387 0.000 1.090 57 T CB 2.489 70.941 68.868 -0.694 0.000 1.292 57 T HN -0.135 7.921 8.240 -0.307 0.000 0.480 58 M N 3.926 123.281 119.600 -0.408 0.000 2.374 58 M HA 0.074 3.791 4.480 -1.272 0.000 0.264 58 M C -0.477 175.526 176.300 -0.494 0.000 1.067 58 M CA 2.181 57.033 55.300 -0.747 0.000 1.103 58 M CB 0.503 32.762 32.600 -0.568 0.000 1.402 58 M HN 0.629 8.825 8.290 -0.157 0.000 0.444 59 D N -0.116 120.036 120.400 -0.413 0.000 2.514 59 D HA 0.574 5.060 4.640 -0.258 0.000 0.267 59 D C -0.931 175.136 176.300 -0.387 0.000 1.165 59 D CA -2.596 51.220 54.000 -0.307 0.000 0.958 59 D CB 0.804 41.495 40.800 -0.182 0.000 0.992 59 D HN -0.772 7.313 8.370 -0.414 0.036 0.506 60 P HA -0.005 3.877 4.420 -0.897 0.000 0.234 60 P C 0.939 178.351 177.300 0.187 0.000 1.167 60 P CA 1.174 64.091 63.100 -0.306 0.000 0.763 60 P CB 0.185 31.760 31.700 -0.208 0.000 0.835 61 T N -1.928 112.657 114.554 0.052 0.000 2.977 61 T HA -0.274 4.127 4.350 0.085 0.000 0.271 61 T C -0.027 174.762 174.700 0.149 0.000 1.105 61 T CA 1.860 64.010 62.100 0.084 0.000 1.116 61 T CB 0.034 68.915 68.868 0.022 0.000 0.878 61 T HN 0.052 8.185 8.240 -0.054 0.075 0.509 62 Q N -0.616 119.328 119.800 0.240 0.000 2.185 62 Q HA 0.064 4.516 4.340 0.186 0.000 0.225 62 Q C -1.038 175.189 176.000 0.379 0.000 0.983 62 Q CA -1.319 54.653 55.803 0.282 0.000 0.950 62 Q CB 1.093 29.986 28.738 0.259 0.000 1.176 62 Q HN -0.606 7.740 8.270 0.215 0.053 0.510 63 H N 1.515 120.668 119.070 0.137 0.000 2.815 63 H HA -0.129 4.357 4.556 -0.117 0.000 0.350 63 H C 1.476 176.624 175.328 -0.300 0.000 1.080 63 H CA 1.882 57.891 56.048 -0.065 0.000 1.433 63 H CB 1.704 31.428 29.762 -0.064 0.000 1.432 63 H HN 0.307 8.764 8.280 0.295 0.000 0.592 64 V N 2.334 121.828 119.914 -0.700 0.000 2.688 64 V HA -0.330 2.346 4.120 -2.406 0.000 0.256 64 V C 0.327 176.273 176.094 -0.246 0.000 1.084 64 V CA 2.215 63.848 62.300 -1.111 0.000 1.103 64 V CB -0.451 30.674 31.823 -1.163 0.000 0.688 64 V HN 0.446 8.110 8.190 -0.878 0.000 0.480 65 N N -2.314 116.423 118.700 0.061 0.000 2.459 65 N HA -0.176 4.618 4.740 0.091 0.000 0.181 65 N C 1.167 176.746 175.510 0.114 0.000 1.046 65 N CA 2.205 55.298 53.050 0.072 0.000 0.904 65 N CB 0.458 38.915 38.487 -0.051 0.000 0.964 65 N HN -0.630 7.923 8.380 0.359 0.042 0.444 66 N N -0.421 118.387 118.700 0.180 0.000 2.356 66 N HA -0.060 4.763 4.740 0.139 0.000 0.178 66 N C 0.342 176.043 175.510 0.318 0.000 1.075 66 N CA 0.162 53.339 53.050 0.211 0.000 0.889 66 N CB 0.993 39.602 38.487 0.203 0.000 0.999 66 N HN -0.164 8.150 8.380 0.189 0.180 0.464 67 W N -1.319 120.022 121.300 0.070 0.000 2.131 67 W HA -0.183 4.481 4.660 0.007 0.000 0.357 67 W C 1.384 177.895 176.519 -0.014 0.000 1.312 67 W CA 0.167 57.534 57.345 0.037 0.000 1.334 67 W CB -0.288 29.230 29.460 0.097 0.000 1.238 67 W HN -0.566 7.801 8.180 0.507 0.117 0.626 68 M N 0.263 119.901 119.600 0.063 0.000 2.117 68 M HA -0.289 4.168 4.480 -0.038 0.000 0.262 68 M C -0.078 176.185 176.300 -0.063 0.000 1.065 68 M CA 2.697 57.928 55.300 -0.115 0.000 1.114 68 M CB 0.565 32.906 32.600 -0.430 0.000 1.361 68 M HN 0.451 8.724 8.290 -0.028 0.000 0.408 69 K N -5.900 114.481 120.400 -0.032 0.000 2.672 69 K HA -0.406 4.120 4.320 0.036 -0.185 0.595 69 K C -1.260 175.445 176.600 0.175 0.000 2.575 69 K CA 1.024 57.331 56.287 0.034 0.000 1.990 69 K CB -0.696 31.812 32.500 0.013 0.000 2.751 69 K HN -0.532 7.709 8.250 -0.016 0.000 0.150 70 H N -1.379 117.733 119.070 0.071 0.000 3.043 70 H HA 0.227 4.912 4.556 0.215 0.000 0.302 70 H C -1.497 173.879 175.328 0.081 0.000 1.506 70 H CA -2.037 54.122 56.048 0.186 0.000 1.282 70 H CB 4.152 34.103 29.762 0.316 0.000 1.914 70 H HN 0.214 8.532 8.280 0.064 0.000 0.625 71 N N -0.360 118.251 118.700 -0.149 0.000 2.240 71 N HA 0.177 4.931 4.740 0.023 0.000 0.302 71 N C -1.720 173.812 175.510 0.037 0.000 1.106 71 N CA -0.055 52.960 53.050 -0.058 0.000 0.778 71 N CB 2.407 40.831 38.487 -0.105 0.000 1.431 71 N HN 0.177 8.138 8.380 -0.698 0.000 0.479 72 V N 0.541 120.553 119.914 0.163 0.000 2.932 72 V HA 0.266 4.498 4.120 0.187 0.000 0.307 72 V C -1.881 174.351 176.094 0.229 0.000 1.147 72 V CA -0.942 61.510 62.300 0.253 0.000 0.951 72 V CB 3.498 35.606 31.823 0.475 0.000 1.031 72 V HN 0.435 8.727 8.190 0.170 0.000 0.426 73 A N 5.236 128.161 122.820 0.175 0.000 3.258 73 A HA 0.214 4.602 4.320 0.113 0.000 0.318 73 A C -1.138 176.508 177.584 0.103 0.000 0.990 73 A CA -0.652 51.455 52.037 0.115 0.000 0.885 73 A CB 0.247 19.289 19.000 0.069 0.000 1.090 73 A HN 0.275 8.521 8.150 0.160 0.000 0.479 74 D N -0.771 119.728 120.400 0.164 0.000 2.737 74 D HA -0.254 4.649 4.640 0.438 0.000 0.238 74 D C -0.820 175.558 176.300 0.131 0.000 1.157 74 D CA 0.690 54.808 54.000 0.196 0.000 0.694 74 D CB -0.682 40.146 40.800 0.046 0.000 1.021 74 D HN -0.251 8.243 8.370 0.207 0.000 0.420 75 S N -1.021 114.740 115.700 0.102 0.000 2.575 75 S HA 0.052 4.495 4.470 -0.044 0.000 0.230 75 S C -0.171 174.274 174.600 -0.259 0.000 1.062 75 S CA 0.541 58.705 58.200 -0.059 0.000 0.913 75 S CB 0.642 63.810 63.200 -0.053 0.000 0.837 75 S HN -0.405 8.031 8.310 0.209 0.000 0.487 76 Q N -3.110 116.404 119.800 -0.476 0.000 2.452 76 Q HA -0.337 2.888 4.340 -1.858 0.000 0.248 76 Q C -2.548 172.695 176.000 -1.261 0.000 0.874 76 Q CA 1.418 56.547 55.803 -1.123 0.000 1.208 76 Q CB -0.547 27.805 28.738 -0.643 0.000 1.569 76 Q HN -0.010 8.113 8.270 -0.244 0.000 0.579 77 I N -4.653 115.374 120.570 -0.905 0.000 2.752 77 I HA 0.610 4.580 4.170 -0.696 -0.217 0.290 77 I C -1.850 174.106 176.117 -0.269 0.000 1.507 77 I CA -0.955 59.999 61.300 -0.576 0.000 1.038 77 I CB 3.051 40.852 38.000 -0.332 0.000 1.390 77 I HN -0.633 7.127 8.210 -0.663 0.053 0.435 78 T N 8.582 123.070 114.554 -0.109 0.000 2.993 78 T HA 0.469 4.840 4.350 0.035 0.000 0.312 78 T C -1.852 172.862 174.700 0.024 0.000 1.115 78 T CA -1.399 60.732 62.100 0.052 0.000 1.027 78 T CB 1.955 70.975 68.868 0.253 0.000 1.116 78 T HN 0.973 9.143 8.240 -0.117 0.000 0.464 79 T N 5.335 119.900 114.554 0.019 0.000 2.772 79 T HA 0.356 4.779 4.350 -0.063 -0.111 0.288 79 T C -0.952 173.709 174.700 -0.065 0.000 0.994 79 T CA -1.470 60.609 62.100 -0.035 0.000 0.951 79 T CB 0.715 69.565 68.868 -0.029 0.000 0.933 79 T HN 0.075 8.346 8.240 0.052 0.000 0.447 80 I N 5.129 125.582 120.570 -0.194 0.000 2.460 80 I HA 0.141 4.181 4.170 -0.218 0.000 0.298 80 I C -1.482 174.507 176.117 -0.213 0.000 0.989 80 I CA -0.707 60.409 61.300 -0.308 0.000 1.173 80 I CB 2.778 40.352 38.000 -0.711 0.000 1.338 80 I HN 0.277 8.367 8.210 -0.201 0.000 0.456 81 G N 1.611 110.324 108.800 -0.145 0.000 2.870 81 G HA2 0.216 4.238 3.960 -0.135 0.000 0.299 81 G HA3 0.216 4.135 3.960 -0.068 0.000 0.299 81 G C -1.515 173.343 174.900 -0.071 0.000 1.324 81 G CA -0.820 44.218 45.100 -0.104 0.000 0.808 81 G HN -0.148 8.076 8.290 -0.111 0.000 0.535 82 N N -1.528 117.145 118.700 -0.045 0.000 2.754 82 N HA -0.385 4.348 4.740 -0.011 0.000 0.248 82 N C -0.734 174.761 175.510 -0.024 0.000 1.093 82 N CA 0.964 54.004 53.050 -0.017 0.000 0.699 82 N CB -1.091 37.404 38.487 0.013 0.000 1.016 82 N HN -0.114 8.238 8.380 -0.046 0.000 0.552 83 L N -5.899 115.280 121.223 -0.072 0.000 2.491 83 L HA 0.314 4.632 4.340 -0.036 0.000 0.264 83 L C -0.362 176.504 176.870 -0.006 0.000 1.053 83 L CA -1.572 53.211 54.840 -0.096 0.000 0.858 83 L CB 2.133 43.980 42.059 -0.354 0.000 1.519 83 L HN -0.815 7.353 8.230 -0.086 0.011 0.508 84 V N -0.446 119.514 119.914 0.077 0.000 2.495 84 V HA 0.501 4.656 4.120 0.057 0.000 0.298 84 V C -2.079 174.080 176.094 0.109 0.000 1.031 84 V CA -4.144 58.219 62.300 0.104 0.000 0.871 84 V CB 2.478 34.381 31.823 0.133 0.000 0.988 84 V HN -0.058 8.215 8.190 0.138 0.000 0.432 85 P HA -0.025 4.530 4.420 0.045 -0.108 0.272 85 P C -0.883 176.451 177.300 0.057 0.000 1.230 85 P CA -0.191 62.938 63.100 0.048 0.000 0.788 85 P CB 0.657 32.372 31.700 0.025 0.000 0.949 86 Q N -5.977 113.852 119.800 0.049 0.000 2.452 86 Q HA -0.478 3.883 4.340 0.034 0.000 0.318 86 Q C -1.690 174.336 176.000 0.043 0.000 1.386 86 Q CA 1.532 57.358 55.803 0.038 0.000 0.872 86 Q CB -1.450 27.302 28.738 0.023 0.000 1.151 86 Q HN 0.469 8.671 8.270 0.044 0.095 0.417 87 K N -1.515 118.930 120.400 0.076 0.000 2.565 87 K HA 0.281 4.598 4.320 -0.005 0.000 0.251 87 K C -1.025 175.614 176.600 0.066 0.000 0.956 87 K CA -1.492 54.824 56.287 0.048 0.000 0.809 87 K CB 2.858 35.398 32.500 0.066 0.000 1.267 87 K HN -0.399 7.913 8.250 0.103 0.000 0.438 88 T N 6.600 121.131 114.554 -0.037 0.000 2.902 88 T HA -0.158 4.221 4.350 0.047 0.000 0.301 88 T C -0.892 173.723 174.700 -0.141 0.000 1.012 88 T CA 1.752 63.833 62.100 -0.032 0.000 1.151 88 T CB 0.154 68.988 68.868 -0.057 0.000 0.946 88 T HN 0.414 8.616 8.240 -0.063 0.000 0.542 89 Y N 6.785 127.068 120.300 -0.029 0.000 2.406 89 Y HA 0.023 4.526 4.550 -0.079 0.000 0.340 89 Y C -1.456 174.431 175.900 -0.021 0.000 0.975 89 Y CA -0.616 57.461 58.100 -0.039 0.000 1.056 89 Y CB 4.021 42.477 38.460 -0.007 0.000 1.210 89 Y HN -0.096 8.284 8.280 0.166 0.000 0.448 90 S N 2.059 117.798 115.700 0.065 0.000 2.610 90 S HA 0.380 5.210 4.470 0.127 -0.284 0.273 90 S C -1.309 173.437 174.600 0.243 0.000 1.274 90 S CA -0.269 57.993 58.200 0.103 0.000 1.023 90 S CB 1.079 64.275 63.200 -0.007 0.000 0.962 90 S HN 0.149 8.413 8.310 -0.076 0.000 0.523 91 V N 1.703 121.785 119.914 0.281 0.000 2.777 91 V HA 0.522 5.062 4.120 0.385 -0.189 0.306 91 V C -1.574 174.680 176.094 0.268 0.000 1.112 91 V CA -0.954 61.520 62.300 0.291 0.000 0.917 91 V CB 3.148 35.073 31.823 0.169 0.000 1.018 91 V HN -0.073 8.264 8.190 0.245 0.000 0.426 92 K N 4.249 124.833 120.400 0.307 0.000 2.482 92 K HA 0.349 4.735 4.320 0.111 0.000 0.257 92 K C -2.261 174.420 176.600 0.134 0.000 0.969 92 K CA -1.506 54.906 56.287 0.207 0.000 0.842 92 K CB 4.220 36.843 32.500 0.204 0.000 1.359 92 K HN 0.048 8.533 8.250 0.392 0.000 0.441 93 V N -0.592 119.306 119.914 -0.026 0.000 3.012 93 V HA 0.962 5.184 4.120 -0.181 -0.211 0.307 93 V C -1.720 174.292 176.094 -0.136 0.000 1.166 93 V CA -1.447 60.702 62.300 -0.253 0.000 0.974 93 V CB 3.675 35.008 31.823 -0.816 0.000 1.040 93 V HN 0.205 8.380 8.190 -0.025 0.000 0.428 94 L N -1.383 119.812 121.223 -0.046 0.000 2.491 94 L HA 0.640 4.999 4.340 0.031 0.000 0.254 94 L C -2.543 174.485 176.870 0.265 0.000 1.048 94 L CA -1.301 53.597 54.840 0.096 0.000 0.855 94 L CB 4.014 46.175 42.059 0.170 0.000 1.466 94 L HN -0.212 7.982 8.230 -0.060 0.000 0.409 95 A N -2.274 120.705 122.820 0.267 0.000 2.350 95 A HA 0.488 5.016 4.320 0.345 0.000 0.324 95 A C -2.071 175.626 177.584 0.188 0.000 1.118 95 A CA -1.696 50.500 52.037 0.265 0.000 0.783 95 A CB 2.845 21.997 19.000 0.254 0.000 1.236 95 A HN 0.354 8.614 8.150 0.184 0.000 0.457 96 F N -2.485 117.432 119.950 -0.056 0.000 2.601 96 F HA 0.530 5.047 4.527 -0.017 0.000 0.309 96 F C -2.418 173.328 175.800 -0.091 0.000 1.089 96 F CA -1.279 56.692 58.000 -0.048 0.000 0.940 96 F CB 3.336 42.322 39.000 -0.023 0.000 1.273 96 F HN -0.299 7.691 8.300 -0.516 0.000 0.450 97 T N -3.484 111.103 114.554 0.054 0.000 2.807 97 T HA 0.364 4.592 4.350 -0.203 0.000 0.277 97 T C -0.864 173.898 174.700 0.103 0.000 1.006 97 T CA -2.561 59.519 62.100 -0.034 0.000 1.006 97 T CB 2.820 71.663 68.868 -0.042 0.000 1.274 97 T HN 0.305 8.644 8.240 0.166 0.000 0.569 98 S N -0.212 115.515 115.700 0.046 0.000 2.419 98 S HA -0.214 4.314 4.470 0.096 0.000 0.235 98 S C 1.642 176.277 174.600 0.059 0.000 1.019 98 S CA 2.428 60.666 58.200 0.062 0.000 0.982 98 S CB 0.081 63.298 63.200 0.028 0.000 0.789 98 S HN 0.424 8.731 8.310 -0.005 0.000 0.490 99 I N -0.624 119.975 120.570 0.048 0.000 2.162 99 I HA -0.164 4.025 4.170 0.031 0.000 0.238 99 I C 0.814 176.961 176.117 0.050 0.000 1.076 99 I CA 0.881 62.205 61.300 0.040 0.000 1.353 99 I CB -0.129 37.889 38.000 0.029 0.000 1.063 99 I HN -0.820 7.378 8.210 0.039 0.036 0.408 100 G N -3.333 105.510 108.800 0.073 0.000 2.677 100 G HA2 0.065 4.063 3.960 0.062 0.000 0.283 100 G HA3 0.065 4.057 3.960 0.053 0.000 0.283 100 G C -3.247 171.727 174.900 0.124 0.000 1.221 100 G CA -0.015 45.130 45.100 0.075 0.000 0.851 100 G HN -0.809 7.529 8.290 0.080 0.000 0.504 101 D N -2.274 118.183 120.400 0.096 0.000 2.326 101 D HA 0.678 5.465 4.640 0.244 0.000 0.248 101 D C -0.381 175.983 176.300 0.108 0.000 1.001 101 D CA -1.570 52.511 54.000 0.134 0.000 0.961 101 D CB 1.972 42.815 40.800 0.071 0.000 1.183 101 D HN 0.067 8.473 8.370 0.060 0.000 0.502 102 G N -2.866 106.011 108.800 0.129 0.000 2.644 102 G HA2 0.325 4.424 3.960 0.066 0.000 0.307 102 G HA3 0.325 4.451 3.960 0.098 -0.107 0.307 102 G C -2.458 172.481 174.900 0.066 0.000 1.250 102 G CA -2.098 43.056 45.100 0.089 0.000 0.996 102 G HN -0.474 7.925 8.290 0.182 0.000 0.489 103 P HA 0.061 4.479 4.420 -0.004 0.000 0.271 103 P C -0.462 176.844 177.300 0.009 0.000 1.216 103 P CA -0.150 62.956 63.100 0.011 0.000 0.776 103 P CB 0.771 32.474 31.700 0.005 0.000 0.881 104 L N 0.606 121.814 121.223 -0.026 0.000 2.456 104 L HA -0.036 4.407 4.340 -0.004 -0.106 0.246 104 L C 0.566 177.415 176.870 -0.035 0.000 1.238 104 L CA 0.499 55.316 54.840 -0.038 0.000 0.826 104 L CB 0.732 42.724 42.059 -0.113 0.000 1.150 104 L HN -0.016 8.184 8.230 -0.049 0.000 0.514 105 S N -1.094 114.582 115.700 -0.042 0.000 2.768 105 S HA 0.113 4.570 4.470 -0.022 0.000 0.300 105 S C -0.381 174.204 174.600 -0.025 0.000 1.122 105 S CA -1.103 57.078 58.200 -0.032 0.000 0.995 105 S CB 2.267 65.441 63.200 -0.043 0.000 1.195 105 S HN -0.276 8.007 8.310 -0.046 0.000 0.547 106 S N 1.990 117.684 115.700 -0.010 0.000 2.506 106 S HA -0.052 4.413 4.470 -0.009 0.000 0.291 106 S C 0.244 174.852 174.600 0.013 0.000 1.230 106 S CA 0.816 59.016 58.200 -0.001 0.000 1.107 106 S CB -0.262 62.942 63.200 0.007 0.000 0.942 106 S HN 0.254 8.560 8.310 -0.006 0.000 0.502 107 D N 4.133 124.541 120.400 0.013 0.000 2.520 107 D HA -0.175 4.504 4.640 0.065 0.000 0.243 107 D C -0.245 176.093 176.300 0.064 0.000 1.160 107 D CA 0.368 54.398 54.000 0.049 0.000 0.877 107 D CB 0.000 40.831 40.800 0.051 0.000 1.150 107 D HN -0.028 8.339 8.370 -0.005 0.000 0.494 108 I N -2.312 118.309 120.570 0.086 0.000 2.863 108 I HA 0.417 4.623 4.170 0.060 0.000 0.311 108 I C -1.187 174.985 176.117 0.093 0.000 1.026 108 I CA -1.834 59.512 61.300 0.077 0.000 1.077 108 I CB 2.851 40.892 38.000 0.069 0.000 1.262 108 I HN -0.314 7.960 8.210 0.107 0.000 0.461 109 Q N 0.595 120.438 119.800 0.072 0.000 2.274 109 Q HA 0.623 5.166 4.340 0.089 -0.150 0.268 109 Q C -1.053 174.985 176.000 0.064 0.000 1.015 109 Q CA -1.134 54.712 55.803 0.071 0.000 0.775 109 Q CB 2.434 31.203 28.738 0.051 0.000 1.256 109 Q HN 0.060 8.366 8.270 0.060 0.000 0.442 110 V N 4.460 124.421 119.914 0.079 0.000 2.540 110 V HA 0.390 4.541 4.120 0.051 0.000 0.302 110 V C -1.922 174.223 176.094 0.084 0.000 1.035 110 V CA -1.877 60.463 62.300 0.067 0.000 0.873 110 V CB 3.457 35.313 31.823 0.054 0.000 0.992 110 V HN 0.410 8.661 8.190 0.102 0.000 0.428 111 I N 8.492 129.099 120.570 0.062 0.000 2.472 111 I HA 0.064 4.292 4.170 0.098 0.000 0.290 111 I C -0.044 176.110 176.117 0.062 0.000 1.016 111 I CA -0.631 60.711 61.300 0.070 0.000 1.348 111 I CB 1.316 39.342 38.000 0.043 0.000 1.417 111 I HN 0.387 8.625 8.210 0.046 0.000 0.521 112 T N 6.882 121.487 114.554 0.085 0.000 2.978 112 T HA 0.045 4.405 4.350 0.017 0.000 0.278 112 T C -0.885 173.833 174.700 0.030 0.000 0.945 112 T CA -0.563 61.565 62.100 0.047 0.000 1.070 112 T CB -1.265 67.639 68.868 0.060 0.000 0.948 112 T HN 0.096 8.413 8.240 0.128 0.000 0.617 113 Q N 3.892 123.701 119.800 0.015 0.000 2.309 113 Q HA 0.342 4.689 4.340 0.011 0.000 0.273 113 Q C -1.740 174.261 176.000 0.003 0.000 1.040 113 Q CA -1.480 54.329 55.803 0.011 0.000 0.834 113 Q CB 3.449 32.195 28.738 0.014 0.000 1.345 113 Q HN -0.600 7.677 8.270 0.011 0.000 0.414 114 T N 0.971 115.525 114.554 0.000 0.000 2.907 114 T HA 0.013 4.359 4.350 -0.006 0.000 0.298 114 T C 0.306 175.005 174.700 -0.001 0.000 1.017 114 T CA 0.346 62.444 62.100 -0.003 0.000 1.118 114 T CB 0.369 69.235 68.868 -0.004 0.000 0.948 114 T HN -0.022 8.219 8.240 0.002 0.000 0.531 115 G N 1.968 110.766 108.800 -0.003 0.000 2.326 115 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.299 115 G HA3 -0.108 3.852 3.960 0.000 0.000 0.299 115 G C -2.058 172.841 174.900 -0.002 0.000 1.643 115 G CA -0.676 44.423 45.100 -0.002 0.000 0.916 115 G HN -0.195 8.092 8.290 -0.005 0.000 0.700 116 S N 2.268 117.967 115.700 -0.003 0.000 2.811 116 S HA 0.189 4.657 4.470 -0.002 0.000 0.311 116 S C 0.220 174.819 174.600 -0.002 0.000 1.152 116 S CA -0.534 57.664 58.200 -0.003 0.000 0.864 116 S CB 1.978 65.175 63.200 -0.005 0.000 1.226 116 S HN 0.160 8.469 8.310 -0.003 0.000 0.541 117 G N 0.319 109.118 108.800 -0.002 0.000 2.663 117 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.686 117 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.686 117 G C -2.660 172.240 174.900 0.000 0.000 1.288 117 G CA -0.796 44.303 45.100 -0.001 0.000 0.836 117 G HN 0.003 8.292 8.290 -0.002 0.000 0.584 118 P HA 0.065 4.487 4.420 0.003 0.000 0.271 118 P C -0.372 176.929 177.300 0.002 0.000 1.220 118 P CA -0.442 62.659 63.100 0.002 0.000 0.768 118 P CB 0.556 32.257 31.700 0.001 0.000 0.848 119 S N 3.581 119.283 115.700 0.004 0.000 2.560 119 S HA 0.028 4.500 4.470 0.004 0.000 0.284 119 S C 0.232 174.834 174.600 0.003 0.000 1.327 119 S CA 0.407 58.610 58.200 0.004 0.000 1.055 119 S CB 0.521 63.724 63.200 0.005 0.000 0.868 119 S HN 0.034 8.347 8.310 0.004 0.000 0.506 120 S N 0.897 116.599 115.700 0.003 0.000 2.689 120 S HA 0.628 5.099 4.470 0.003 0.000 0.306 120 S C -0.825 173.777 174.600 0.003 0.000 1.104 120 S CA 0.161 58.362 58.200 0.003 0.000 0.973 120 S CB 1.258 64.460 63.200 0.002 0.000 1.121 120 S HN 0.411 8.723 8.310 0.003 0.000 0.523 121 G N 0.000 108.802 108.800 0.003 0.000 5.446 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 121 G CA 0.000 45.102 45.100 0.003 0.000 0.502 121 G HN 0.000 8.291 8.290 0.002 0.000 0.925