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 1wym_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQKI EKQYDADLEQ ILIQWITTQC RKDVGRPQPG RENFQNWLKD DATA SEQUENCE GTVLCELINA LYPEGQAPVK KIQASTMAFK QMEQISQFLQ AAERYGINTT DATA SEQUENCE DIFQTVDLWE GKNMACVQRT LMNLGGLAVA RDDGLFSGDP NWFPKKSKES DATA SEQUENCE GPSSG 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 3.120 118.822 115.700 0.004 0.000 2.560 2 S HA 0.132 4.605 4.470 0.004 0.000 0.284 2 S C 0.933 175.535 174.600 0.004 0.000 1.327 2 S CA 0.001 58.203 58.200 0.003 0.000 1.055 2 S CB 1.079 64.280 63.200 0.002 0.000 0.868 2 S HN -0.035 8.277 8.310 0.003 0.000 0.506 3 S N 3.900 119.603 115.700 0.005 0.000 2.372 3 S HA -0.252 4.221 4.470 0.005 0.000 0.227 3 S C 0.853 175.455 174.600 0.004 0.000 1.044 3 S CA 2.399 60.602 58.200 0.005 0.000 1.050 3 S CB 0.497 63.700 63.200 0.005 0.000 0.901 3 S HN 0.555 8.868 8.310 0.005 0.000 0.447 4 G N -0.758 108.044 108.800 0.003 0.000 2.134 4 G HA2 -0.238 3.724 3.960 0.002 0.000 0.225 4 G HA3 -0.238 3.724 3.960 0.003 0.000 0.225 4 G C -0.314 174.587 174.900 0.003 0.000 1.944 4 G CA 0.057 45.159 45.100 0.003 0.000 1.512 4 G HN -0.160 8.131 8.290 0.003 0.000 0.493 5 S N 2.233 117.935 115.700 0.003 0.000 2.404 5 S HA -0.008 4.463 4.470 0.002 0.000 0.223 5 S C 0.424 175.026 174.600 0.003 0.000 1.040 5 S CA 0.954 59.155 58.200 0.003 0.000 0.957 5 S CB 0.683 63.885 63.200 0.003 0.000 0.826 5 S HN 0.194 8.506 8.310 0.003 0.000 0.491 6 S N 1.318 117.020 115.700 0.004 0.000 2.528 6 S HA 0.082 4.554 4.470 0.004 0.000 0.303 6 S C -1.010 173.593 174.600 0.005 0.000 1.123 6 S CA -0.505 57.697 58.200 0.004 0.000 1.138 6 S CB -0.550 62.653 63.200 0.004 0.000 0.984 6 S HN -0.360 7.953 8.310 0.004 0.000 0.474 7 G N 6.075 114.877 108.800 0.005 0.000 2.244 7 G HA2 -0.146 3.817 3.960 0.006 0.000 0.236 7 G HA3 -0.146 3.817 3.960 0.006 0.000 0.236 7 G C -0.817 174.085 174.900 0.004 0.000 1.632 7 G CA -0.298 44.806 45.100 0.005 0.000 1.231 7 G HN 0.184 8.477 8.290 0.004 0.000 0.635 8 Q N 2.284 122.086 119.800 0.004 0.000 2.008 8 Q HA -0.179 4.162 4.340 0.002 0.000 0.196 8 Q C -0.015 175.987 176.000 0.002 0.000 0.973 8 Q CA 1.875 57.679 55.803 0.002 0.000 0.826 8 Q CB 0.596 29.335 28.738 0.002 0.000 0.894 8 Q HN 0.377 8.650 8.270 0.004 0.000 0.439 9 K N -2.578 117.824 120.400 0.003 0.000 2.210 9 K HA 0.169 4.489 4.320 -0.000 0.000 0.236 9 K C -0.805 175.798 176.600 0.005 0.000 1.016 9 K CA -0.793 55.495 56.287 0.002 0.000 0.913 9 K CB 1.202 33.703 32.500 0.002 0.000 1.141 9 K HN -0.176 8.077 8.250 0.004 0.000 0.462 10 I N 0.119 120.691 120.570 0.004 0.000 2.754 10 I HA -0.062 4.113 4.170 0.009 0.000 0.285 10 I C 0.867 176.994 176.117 0.015 0.000 1.166 10 I CA 0.162 61.467 61.300 0.008 0.000 1.417 10 I CB 0.477 38.480 38.000 0.005 0.000 1.382 10 I HN -0.071 8.139 8.210 -0.000 0.000 0.588 11 E N 6.644 126.855 120.200 0.019 0.000 2.351 11 E HA 0.015 4.380 4.350 0.024 0.000 0.236 11 E C -0.780 175.840 176.600 0.034 0.000 1.341 11 E CA -1.020 55.395 56.400 0.024 0.000 1.579 11 E CB -1.906 27.806 29.700 0.021 0.000 1.393 11 E HN 0.256 8.626 8.360 0.017 0.000 0.438 12 K N 0.178 120.601 120.400 0.039 0.000 2.455 12 K HA -0.188 4.162 4.320 0.050 0.000 0.269 12 K C 0.861 177.507 176.600 0.076 0.000 0.972 12 K CA 0.666 56.987 56.287 0.057 0.000 0.938 12 K CB 0.651 33.186 32.500 0.060 0.000 0.931 12 K HN -0.698 7.463 8.250 0.032 0.108 0.507 13 Q N 0.168 120.020 119.800 0.087 0.000 2.217 13 Q HA -0.088 4.285 4.340 0.055 0.000 0.226 13 Q C -1.815 174.242 176.000 0.095 0.000 0.875 13 Q CA -0.029 55.819 55.803 0.074 0.000 0.974 13 Q CB 0.052 28.826 28.738 0.060 0.000 1.079 13 Q HN 0.252 8.574 8.270 0.087 0.000 0.463 14 Y N 1.116 121.409 120.300 -0.012 0.000 2.420 14 Y HA 0.086 4.617 4.550 -0.032 0.000 0.334 14 Y C -1.276 174.603 175.900 -0.036 0.000 1.094 14 Y CA 0.111 58.194 58.100 -0.029 0.000 1.126 14 Y CB 0.975 39.414 38.460 -0.035 0.000 1.217 14 Y HN -0.565 7.739 8.280 0.211 0.103 0.462 15 D N 4.820 124.825 120.400 -0.659 0.000 2.819 15 D HA 0.204 4.801 4.640 -0.072 0.000 0.232 15 D C -0.971 174.995 176.300 -0.558 0.000 1.160 15 D CA -0.756 53.021 54.000 -0.371 0.000 0.858 15 D CB 3.349 44.009 40.800 -0.235 0.000 1.610 15 D HN -0.028 7.614 8.370 -1.214 0.000 0.481 16 A N 1.214 123.954 122.820 -0.134 0.000 2.238 16 A HA -0.047 4.221 4.320 -0.087 0.000 0.210 16 A C 0.381 177.900 177.584 -0.110 0.000 1.179 16 A CA 1.361 53.366 52.037 -0.054 0.000 0.827 16 A CB -0.040 19.012 19.000 0.085 0.000 0.856 16 A HN 0.439 8.574 8.150 -0.025 0.000 0.488 17 D N -0.859 119.465 120.400 -0.127 0.000 2.249 17 D HA -0.025 4.562 4.640 -0.088 0.000 0.205 17 D C 1.609 177.819 176.300 -0.151 0.000 0.962 17 D CA 1.824 55.758 54.000 -0.110 0.000 0.860 17 D CB 0.023 40.775 40.800 -0.080 0.000 0.955 17 D HN 0.256 8.486 8.370 -0.136 0.058 0.505 18 L N -2.495 118.608 121.223 -0.201 0.000 2.249 18 L HA -0.131 4.098 4.340 -0.185 0.000 0.207 18 L C 1.597 178.327 176.870 -0.233 0.000 1.090 18 L CA 1.783 56.500 54.840 -0.206 0.000 0.802 18 L CB 0.100 42.043 42.059 -0.194 0.000 0.947 18 L HN -0.412 7.676 8.230 -0.236 0.000 0.453 19 E N -0.017 119.999 120.200 -0.307 0.000 2.058 19 E HA -0.464 3.622 4.350 -0.439 0.000 0.194 19 E C 1.576 178.061 176.600 -0.191 0.000 0.997 19 E CA 3.341 59.538 56.400 -0.339 0.000 0.801 19 E CB -0.492 29.000 29.700 -0.347 0.000 0.746 19 E HN -0.345 7.806 8.360 -0.348 0.000 0.450 20 Q N -2.730 116.975 119.800 -0.158 0.000 2.135 20 Q HA -0.295 3.988 4.340 -0.095 0.000 0.204 20 Q C 2.438 178.321 176.000 -0.196 0.000 0.981 20 Q CA 2.720 58.444 55.803 -0.132 0.000 0.856 20 Q CB -0.432 28.239 28.738 -0.113 0.000 0.902 20 Q HN -0.622 7.550 8.270 -0.163 0.000 0.425 21 I N 0.003 120.408 120.570 -0.275 0.000 2.353 21 I HA -0.423 3.317 4.170 -0.717 0.000 0.248 21 I C 1.786 177.691 176.117 -0.355 0.000 1.119 21 I CA 2.833 63.823 61.300 -0.517 0.000 1.417 21 I CB -0.280 37.377 38.000 -0.570 0.000 1.078 21 I HN -0.734 7.230 8.210 -0.237 0.104 0.421 22 L N 0.377 121.566 121.223 -0.057 0.000 1.970 22 L HA -0.485 4.133 4.340 0.463 0.000 0.212 22 L C 2.442 179.514 176.870 0.337 0.000 1.071 22 L CA 3.757 58.766 54.840 0.282 0.000 0.751 22 L CB -0.407 41.853 42.059 0.334 0.000 0.889 22 L HN -0.098 7.987 8.230 -0.103 0.083 0.432 23 I N -2.733 118.014 120.570 0.295 0.000 2.248 23 I HA -0.681 3.726 4.170 0.396 0.000 0.248 23 I C 2.258 178.414 176.117 0.064 0.000 1.107 23 I CA 3.747 65.172 61.300 0.207 0.000 1.373 23 I CB -0.497 37.519 38.000 0.026 0.000 1.055 23 I HN -0.430 7.922 8.210 0.237 0.000 0.418 24 Q N -1.583 118.173 119.800 -0.074 0.000 2.079 24 Q HA -0.323 3.984 4.340 -0.056 0.000 0.200 24 Q C 2.259 178.222 176.000 -0.063 0.000 0.974 24 Q CA 3.028 58.734 55.803 -0.161 0.000 0.840 24 Q CB 0.211 28.688 28.738 -0.436 0.000 0.898 24 Q HN -0.682 7.409 8.270 -0.127 0.103 0.430 25 W N 0.999 122.125 121.300 -0.290 0.000 2.418 25 W HA -0.280 4.557 4.660 0.294 0.000 0.319 25 W C 1.795 178.420 176.519 0.176 0.000 1.183 25 W CA 3.655 61.049 57.345 0.083 0.000 1.327 25 W CB -0.059 29.598 29.460 0.328 0.000 1.163 25 W HN 0.116 8.172 8.180 -0.064 0.086 0.479 26 I N -1.186 119.334 120.570 -0.084 0.000 2.103 26 I HA -0.791 2.855 4.170 -0.874 0.000 0.241 26 I C 1.853 177.872 176.117 -0.163 0.000 1.036 26 I CA 4.494 65.587 61.300 -0.344 0.000 1.300 26 I CB -0.485 37.497 38.000 -0.030 0.000 1.010 26 I HN 0.568 8.953 8.210 0.293 0.000 0.406 27 T N -3.385 111.250 114.554 0.135 0.000 2.737 27 T HA -0.360 4.107 4.350 0.196 0.000 0.269 27 T C 1.312 176.025 174.700 0.022 0.000 1.040 27 T CA 3.466 65.648 62.100 0.137 0.000 1.142 27 T CB -0.708 68.237 68.868 0.128 0.000 0.861 27 T HN -0.388 7.995 8.240 0.239 0.000 0.456 28 T N 2.232 116.798 114.554 0.021 0.000 2.698 28 T HA -0.254 4.126 4.350 0.049 0.000 0.260 28 T C 1.075 175.727 174.700 -0.080 0.000 1.044 28 T CA 3.583 65.706 62.100 0.038 0.000 1.149 28 T CB 0.277 69.272 68.868 0.211 0.000 0.864 28 T HN -0.215 7.926 8.240 0.049 0.129 0.419 29 Q N 0.941 120.595 119.800 -0.244 0.000 2.103 29 Q HA -0.322 3.885 4.340 -0.221 0.000 0.213 29 Q C 0.621 176.490 176.000 -0.218 0.000 1.008 29 Q CA 2.183 57.792 55.803 -0.323 0.000 0.879 29 Q CB -0.005 28.319 28.738 -0.690 0.000 0.946 29 Q HN 0.077 8.037 8.270 -0.339 0.107 0.413 30 C N -2.337 116.830 119.300 -0.222 0.000 2.627 30 C HA -0.073 4.295 4.460 -0.153 0.000 0.404 30 C C 0.270 175.208 174.990 -0.087 0.000 1.340 30 C CA -0.086 58.839 59.018 -0.156 0.000 1.758 30 C CB 1.539 29.177 27.740 -0.171 0.000 2.501 30 C HN -0.515 7.555 8.230 -0.269 -0.002 0.588 31 R N 4.961 125.421 120.500 -0.067 0.000 2.109 31 R HA -0.358 3.963 4.340 -0.033 0.000 0.227 31 R C 0.278 176.562 176.300 -0.027 0.000 1.132 31 R CA 2.519 58.596 56.100 -0.038 0.000 0.907 31 R CB -0.056 30.226 30.300 -0.030 0.000 0.825 31 R HN 0.305 8.531 8.270 -0.073 0.000 0.432 32 K N -1.136 119.247 120.400 -0.028 0.000 2.344 32 K HA -0.099 4.215 4.320 -0.011 0.000 0.260 32 K C -0.728 175.867 176.600 -0.008 0.000 0.988 32 K CA 0.210 56.487 56.287 -0.017 0.000 0.909 32 K CB 0.266 32.754 32.500 -0.021 0.000 0.968 32 K HN -0.541 7.688 8.250 -0.035 0.000 0.505 33 D N 0.275 120.678 120.400 0.005 0.000 2.441 33 D HA 0.027 4.687 4.640 0.033 0.000 0.221 33 D C 0.356 176.680 176.300 0.040 0.000 1.156 33 D CA -0.749 53.265 54.000 0.024 0.000 0.896 33 D CB 0.086 40.897 40.800 0.019 0.000 1.028 33 D HN 0.060 8.431 8.370 0.002 0.000 0.509 34 V N 0.574 120.528 119.914 0.066 0.000 2.469 34 V HA -0.116 4.025 4.120 0.035 0.000 0.251 34 V C 0.431 176.619 176.094 0.156 0.000 1.064 34 V CA 0.985 63.340 62.300 0.090 0.000 1.066 34 V CB 0.098 31.968 31.823 0.079 0.000 0.667 34 V HN -0.278 7.952 8.190 0.067 0.000 0.461 35 G N -2.202 106.697 108.800 0.166 0.000 2.467 35 G HA2 -0.133 3.849 3.960 0.036 0.000 0.226 35 G HA3 -0.133 3.891 3.960 0.106 0.000 0.226 35 G C -1.096 173.794 174.900 -0.018 0.000 1.162 35 G CA -1.117 44.037 45.100 0.090 0.000 0.838 35 G HN -0.445 7.923 8.290 0.162 0.020 0.498 36 R N 1.875 122.336 120.500 -0.065 0.000 3.924 36 R HA -0.198 3.839 4.340 -0.504 0.000 0.279 36 R C -1.421 174.649 176.300 -0.383 0.000 0.562 36 R CA 0.003 55.929 56.100 -0.289 0.000 1.007 36 R CB -0.135 30.069 30.300 -0.159 0.000 0.920 36 R HN -0.071 8.207 8.270 0.013 0.000 0.332 37 P HA 0.067 4.306 4.420 -0.301 0.000 0.296 37 P C -1.205 175.893 177.300 -0.337 0.000 1.295 37 P CA -0.609 62.206 63.100 -0.475 0.000 0.754 37 P CB 0.707 32.021 31.700 -0.643 0.000 1.311 38 Q N -2.397 117.270 119.800 -0.221 0.000 2.373 38 Q HA 0.000 4.262 4.340 -0.130 0.000 0.255 38 Q C -0.748 175.177 176.000 -0.124 0.000 0.980 38 Q CA -1.223 54.496 55.803 -0.140 0.000 0.882 38 Q CB -0.681 28.004 28.738 -0.087 0.000 1.249 38 Q HN -0.046 8.104 8.270 -0.200 0.000 0.438 39 P HA -0.037 4.347 4.420 -0.060 0.000 0.239 39 P C -0.499 176.791 177.300 -0.016 0.000 1.184 39 P CA -0.006 63.061 63.100 -0.055 0.000 0.760 39 P CB 0.169 31.837 31.700 -0.053 0.000 0.884 40 G N -0.580 108.212 108.800 -0.013 0.000 2.667 40 G HA2 -0.049 3.913 3.960 0.004 0.000 0.250 40 G HA3 -0.049 3.909 3.960 -0.003 0.000 0.250 40 G C 0.423 175.354 174.900 0.052 0.000 1.212 40 G CA -1.087 44.017 45.100 0.008 0.000 0.874 40 G HN -0.561 7.611 8.290 -0.034 0.098 0.561 41 R N -1.786 118.742 120.500 0.047 0.000 2.317 41 R HA -0.014 4.402 4.340 0.127 0.000 0.208 41 R C 1.202 177.543 176.300 0.067 0.000 0.914 41 R CA 1.192 57.338 56.100 0.076 0.000 1.060 41 R CB 0.289 30.606 30.300 0.029 0.000 1.015 41 R HN 0.402 8.683 8.270 0.018 0.000 0.498 42 E N -0.657 119.565 120.200 0.037 0.000 2.250 42 E HA -0.149 4.209 4.350 0.012 0.000 0.192 42 E C 1.273 177.901 176.600 0.047 0.000 0.986 42 E CA 2.403 58.816 56.400 0.022 0.000 0.849 42 E CB -0.142 29.553 29.700 -0.008 0.000 0.797 42 E HN 0.099 8.409 8.360 0.024 0.065 0.482 43 N N -0.175 118.561 118.700 0.060 0.000 2.278 43 N HA -0.143 4.614 4.740 0.028 0.000 0.181 43 N C 1.428 177.014 175.510 0.126 0.000 1.023 43 N CA 1.474 54.552 53.050 0.047 0.000 0.862 43 N CB -0.148 38.325 38.487 -0.023 0.000 1.003 43 N HN -0.553 7.861 8.380 0.057 0.000 0.431 44 F N 1.629 121.598 119.950 0.032 0.000 2.079 44 F HA -0.605 4.037 4.527 0.193 0.000 0.296 44 F C 1.397 177.298 175.800 0.168 0.000 1.084 44 F CA 4.248 62.328 58.000 0.133 0.000 1.236 44 F CB 0.158 39.227 39.000 0.116 0.000 0.984 44 F HN -0.819 7.640 8.300 0.266 0.000 0.488 45 Q N -1.890 118.094 119.800 0.308 0.000 2.061 45 Q HA -0.504 3.962 4.340 0.211 0.000 0.204 45 Q C 2.326 178.373 176.000 0.078 0.000 0.984 45 Q CA 3.458 59.365 55.803 0.174 0.000 0.846 45 Q CB -0.307 28.497 28.738 0.110 0.000 0.902 45 Q HN 0.100 8.555 8.270 0.315 0.004 0.421 46 N N -0.693 118.047 118.700 0.067 0.000 2.244 46 N HA -0.249 4.490 4.740 -0.002 0.000 0.183 46 N C 2.130 177.699 175.510 0.097 0.000 1.016 46 N CA 3.354 56.430 53.050 0.042 0.000 0.866 46 N CB -0.235 38.267 38.487 0.026 0.000 0.980 46 N HN -0.023 8.322 8.380 0.079 0.082 0.430 47 W N 1.941 123.155 121.300 -0.143 0.000 2.333 47 W HA -0.374 4.196 4.660 -0.151 0.000 0.316 47 W C 1.007 177.404 176.519 -0.203 0.000 1.215 47 W CA 4.168 61.389 57.345 -0.206 0.000 1.278 47 W CB -0.148 29.104 29.460 -0.347 0.000 1.154 47 W HN 0.063 8.230 8.180 0.188 0.125 0.486 48 L N -4.659 116.463 121.223 -0.168 0.000 2.307 48 L HA -0.325 3.792 4.340 -0.370 0.000 0.211 48 L C 1.987 178.839 176.870 -0.030 0.000 1.099 48 L CA 1.352 56.057 54.840 -0.225 0.000 0.816 48 L CB -0.205 41.720 42.059 -0.223 0.000 0.952 48 L HN -0.628 7.537 8.230 -0.108 0.000 0.455 49 K N -0.218 120.202 120.400 0.034 0.000 2.071 49 K HA -0.489 3.953 4.320 0.203 0.000 0.217 49 K C 1.591 178.317 176.600 0.210 0.000 1.054 49 K CA 3.283 59.644 56.287 0.125 0.000 0.937 49 K CB -0.704 31.798 32.500 0.003 0.000 0.719 49 K HN 0.016 8.171 8.250 0.014 0.104 0.454 50 D N -3.354 117.108 120.400 0.103 0.000 2.123 50 D HA -0.292 4.452 4.640 0.173 0.000 0.196 50 D C 0.521 176.858 176.300 0.062 0.000 0.992 50 D CA 2.706 56.765 54.000 0.099 0.000 0.833 50 D CB 0.867 41.686 40.800 0.032 0.000 0.954 50 D HN -0.732 7.672 8.370 0.049 -0.004 0.455 51 G N -3.567 105.231 108.800 -0.003 0.000 2.397 51 G HA2 -0.392 3.618 3.960 -0.002 0.000 0.211 51 G HA3 -0.392 3.569 3.960 0.001 0.000 0.211 51 G C 1.743 176.573 174.900 -0.117 0.000 1.077 51 G CA 0.633 45.716 45.100 -0.028 0.000 0.649 51 G HN -0.092 8.068 8.290 -0.043 0.104 0.511 52 T N 3.713 118.197 114.554 -0.117 0.000 2.531 52 T HA -0.495 3.785 4.350 -0.117 0.000 0.261 52 T C 1.406 175.956 174.700 -0.251 0.000 1.141 52 T CA 3.521 65.532 62.100 -0.148 0.000 1.176 52 T CB -0.464 68.335 68.868 -0.116 0.000 0.863 52 T HN -0.485 7.684 8.240 -0.077 0.025 0.424 53 V N 1.931 121.620 119.914 -0.376 0.000 2.226 53 V HA -0.454 3.520 4.120 -0.509 -0.160 0.254 53 V C 2.446 178.198 176.094 -0.570 0.000 1.065 53 V CA 2.782 64.720 62.300 -0.602 0.000 1.039 53 V CB -1.040 30.088 31.823 -1.158 0.000 0.653 53 V HN 0.119 8.101 8.190 -0.347 0.000 0.450 54 L N -2.741 118.149 121.223 -0.554 0.000 2.082 54 L HA -0.449 3.443 4.340 -0.746 0.000 0.223 54 L C 1.848 178.367 176.870 -0.586 0.000 1.086 54 L CA 3.164 57.639 54.840 -0.609 0.000 0.793 54 L CB -0.573 41.261 42.059 -0.374 0.000 0.896 54 L HN -0.092 7.827 8.230 -0.519 0.000 0.441 55 C N -2.760 116.341 119.300 -0.333 0.000 2.432 55 C HA -0.484 3.886 4.460 -0.149 0.000 0.277 55 C C 1.906 176.759 174.990 -0.228 0.000 1.249 55 C CA 5.029 63.922 59.018 -0.208 0.000 1.725 55 C CB -0.902 26.764 27.740 -0.122 0.000 2.028 55 C HN -0.051 7.913 8.230 -0.278 0.099 0.477 56 E N -0.697 119.343 120.200 -0.267 0.000 2.160 56 E HA -0.318 3.930 4.350 -0.170 0.000 0.195 56 E C 2.259 178.691 176.600 -0.280 0.000 0.991 56 E CA 3.188 59.444 56.400 -0.240 0.000 0.810 56 E CB -0.724 28.824 29.700 -0.254 0.000 0.742 56 E HN -0.037 8.054 8.360 -0.294 0.093 0.466 57 L N 0.531 121.513 121.223 -0.401 0.000 1.961 57 L HA -0.239 3.825 4.340 -0.459 0.000 0.209 57 L C 1.354 178.048 176.870 -0.293 0.000 1.075 57 L CA 3.038 57.607 54.840 -0.452 0.000 0.749 57 L CB -0.131 41.553 42.059 -0.626 0.000 0.890 57 L HN -0.524 7.291 8.230 -0.468 0.134 0.433 58 I N -1.555 118.858 120.570 -0.262 0.000 2.399 58 I HA -0.604 3.577 4.170 0.018 0.000 0.254 58 I C 1.429 177.592 176.117 0.077 0.000 1.146 58 I CA 2.934 64.234 61.300 0.001 0.000 1.412 58 I CB -0.145 37.992 38.000 0.230 0.000 1.076 58 I HN -0.580 7.355 8.210 -0.457 0.000 0.432 59 N N -1.052 117.641 118.700 -0.011 0.000 2.250 59 N HA -0.244 4.548 4.740 0.087 0.000 0.181 59 N C 1.102 176.620 175.510 0.013 0.000 1.017 59 N CA 2.423 55.486 53.050 0.021 0.000 0.866 59 N CB -0.005 38.463 38.487 -0.032 0.000 0.985 59 N HN 0.009 8.300 8.380 -0.097 0.031 0.429 60 A N -0.852 121.933 122.820 -0.058 0.000 1.933 60 A HA -0.210 4.082 4.320 -0.047 0.000 0.218 60 A C 1.194 178.765 177.584 -0.022 0.000 1.175 60 A CA 2.139 54.138 52.037 -0.064 0.000 0.628 60 A CB 0.031 18.947 19.000 -0.141 0.000 0.814 60 A HN -0.410 7.473 8.150 -0.112 0.200 0.444 61 L N -3.226 117.986 121.223 -0.018 0.000 1.950 61 L HA -0.263 4.082 4.340 0.009 0.000 0.210 61 L C 1.100 177.966 176.870 -0.007 0.000 1.079 61 L CA 2.194 57.021 54.840 -0.022 0.000 0.754 61 L CB 0.202 42.202 42.059 -0.099 0.000 0.889 61 L HN -0.835 7.361 8.230 -0.036 0.012 0.433 62 Y N -3.382 116.948 120.300 0.049 0.000 2.805 62 Y HA -0.194 4.405 4.550 0.081 0.000 0.337 62 Y C -0.442 175.480 175.900 0.037 0.000 1.252 62 Y CA -0.172 57.963 58.100 0.058 0.000 1.515 62 Y CB -0.834 37.659 38.460 0.056 0.000 1.305 62 Y HN -0.867 7.493 8.280 0.133 0.000 0.600 63 P HA 0.080 4.553 4.420 0.089 0.000 0.275 63 P C -1.132 176.230 177.300 0.102 0.000 1.270 63 P CA -0.887 62.287 63.100 0.122 0.000 0.791 63 P CB 1.040 32.805 31.700 0.107 0.000 1.089 64 E N -1.176 119.061 120.200 0.063 0.000 2.529 64 E HA -0.330 4.042 4.350 0.037 0.000 0.259 64 E C 1.413 178.036 176.600 0.038 0.000 0.966 64 E CA 1.522 57.947 56.400 0.042 0.000 0.937 64 E CB -0.767 28.950 29.700 0.028 0.000 0.923 64 E HN 0.094 8.487 8.360 0.055 0.000 0.468 65 G N 5.454 114.268 108.800 0.023 0.000 2.550 65 G HA2 -0.446 3.513 3.960 -0.001 0.000 0.233 65 G HA3 -0.446 3.520 3.960 0.011 0.000 0.233 65 G C 0.096 174.994 174.900 -0.004 0.000 1.170 65 G CA 1.083 46.188 45.100 0.008 0.000 0.693 65 G HN 0.492 8.793 8.290 0.019 0.000 0.512 66 Q N 1.884 121.699 119.800 0.023 0.000 2.170 66 Q HA -0.249 4.063 4.340 -0.047 0.000 0.203 66 Q C 0.432 176.357 176.000 -0.125 0.000 0.976 66 Q CA 0.782 56.580 55.803 -0.008 0.000 0.858 66 Q CB 0.555 29.382 28.738 0.148 0.000 0.907 66 Q HN -0.275 7.915 8.270 0.054 0.113 0.433 67 A N -0.190 122.624 122.820 -0.009 0.000 2.598 67 A HA -0.202 4.143 4.320 0.042 0.000 0.239 67 A C -1.203 176.311 177.584 -0.117 0.000 1.032 67 A CA -0.365 51.660 52.037 -0.021 0.000 0.760 67 A CB -0.014 19.003 19.000 0.029 0.000 0.946 67 A HN -0.707 7.456 8.150 0.052 0.018 0.512 68 P HA -0.126 4.196 4.420 -0.164 0.000 0.217 68 P C -0.965 176.301 177.300 -0.056 0.000 1.151 68 P CA 1.284 64.306 63.100 -0.130 0.000 0.828 68 P CB 0.891 32.528 31.700 -0.104 0.000 0.788 69 V N 0.833 120.733 119.914 -0.023 0.000 2.277 69 V HA 0.018 4.123 4.120 -0.025 0.000 0.269 69 V C -0.819 175.260 176.094 -0.026 0.000 1.036 69 V CA -0.592 61.697 62.300 -0.019 0.000 0.821 69 V CB -0.319 31.502 31.823 -0.003 0.000 1.052 69 V HN -0.792 7.508 8.190 -0.007 -0.114 0.462 70 K N 4.717 125.100 120.400 -0.029 0.000 2.044 70 K HA -0.116 4.190 4.320 -0.023 0.000 0.204 70 K C 0.464 177.048 176.600 -0.027 0.000 1.049 70 K CA 1.805 58.077 56.287 -0.026 0.000 0.945 70 K CB 0.507 32.992 32.500 -0.024 0.000 0.724 70 K HN 0.016 8.247 8.250 -0.032 0.000 0.440 71 K N -1.727 118.656 120.400 -0.028 0.000 2.312 71 K HA -0.010 4.294 4.320 -0.026 0.000 0.287 71 K C -0.706 175.872 176.600 -0.036 0.000 1.062 71 K CA -0.235 56.035 56.287 -0.029 0.000 0.934 71 K CB -0.190 32.294 32.500 -0.027 0.000 1.027 71 K HN -0.090 8.143 8.250 -0.028 0.000 0.478 72 I N 2.643 123.191 120.570 -0.037 0.000 2.493 72 I HA 0.106 4.246 4.170 -0.050 0.000 0.279 72 I C -1.509 174.584 176.117 -0.040 0.000 1.045 72 I CA -0.160 61.113 61.300 -0.046 0.000 1.106 72 I CB 0.734 38.700 38.000 -0.057 0.000 1.216 72 I HN 0.312 8.503 8.210 -0.032 0.000 0.459 73 Q N 7.527 127.304 119.800 -0.038 0.000 2.304 73 Q HA 0.177 4.501 4.340 -0.026 0.000 0.270 73 Q C -1.322 174.662 176.000 -0.027 0.000 1.035 73 Q CA -0.844 54.942 55.803 -0.028 0.000 0.781 73 Q CB 3.456 32.181 28.738 -0.020 0.000 1.261 73 Q HN 0.071 8.315 8.270 -0.043 0.000 0.444 74 A N 7.494 130.303 122.820 -0.019 0.000 2.797 74 A HA 0.083 4.394 4.320 -0.015 0.000 0.296 74 A C -0.490 177.096 177.584 0.004 0.000 1.580 74 A CA -0.183 51.849 52.037 -0.010 0.000 1.277 74 A CB -0.433 18.565 19.000 -0.004 0.000 1.101 74 A HN 0.458 8.597 8.150 -0.018 0.000 0.562 75 S N 6.575 122.277 115.700 0.003 0.000 2.411 75 S HA 0.062 4.544 4.470 0.020 0.000 0.304 75 S C 0.720 175.345 174.600 0.042 0.000 1.098 75 S CA -0.088 58.121 58.200 0.016 0.000 1.068 75 S CB 0.226 63.426 63.200 0.001 0.000 1.032 75 S HN -0.232 8.072 8.310 -0.010 0.000 0.511 76 T N 6.360 120.944 114.554 0.050 0.000 2.751 76 T HA -0.448 3.946 4.350 0.074 0.000 0.268 76 T C 0.083 174.845 174.700 0.104 0.000 1.045 76 T CA 3.433 65.576 62.100 0.071 0.000 1.142 76 T CB 0.119 69.021 68.868 0.058 0.000 0.851 76 T HN 0.173 8.437 8.240 0.040 0.000 0.474 77 M N -0.618 119.040 119.600 0.096 0.000 2.243 77 M HA -0.221 4.340 4.480 0.135 0.000 0.365 77 M C 0.954 177.354 176.300 0.167 0.000 1.327 77 M CA -0.158 55.219 55.300 0.129 0.000 0.918 77 M CB -0.417 32.261 32.600 0.129 0.000 1.894 77 M HN -0.521 7.784 8.290 0.075 0.030 0.473 78 A N 3.829 126.791 122.820 0.236 0.000 1.969 78 A HA -0.130 4.711 4.320 0.548 -0.193 0.218 78 A C 1.757 179.389 177.584 0.080 0.000 1.169 78 A CA 2.869 55.127 52.037 0.369 0.000 0.635 78 A CB -0.082 19.217 19.000 0.499 0.000 0.810 78 A HN 0.247 8.528 8.150 0.218 0.000 0.445 79 F N -2.603 117.314 119.950 -0.054 0.000 2.206 79 F HA -0.210 4.159 4.527 -0.264 0.000 0.298 79 F C 0.386 176.101 175.800 -0.141 0.000 1.090 79 F CA 1.916 59.826 58.000 -0.149 0.000 1.323 79 F CB -0.355 38.596 39.000 -0.083 0.000 1.028 79 F HN -0.167 8.280 8.300 0.275 0.018 0.492 80 K N -1.158 119.000 120.400 -0.403 0.000 1.984 80 K HA -0.307 3.524 4.320 -0.815 0.000 0.209 80 K C 2.444 178.844 176.600 -0.333 0.000 1.046 80 K CA 3.212 59.218 56.287 -0.468 0.000 0.934 80 K CB -0.746 31.659 32.500 -0.159 0.000 0.717 80 K HN -0.120 8.105 8.250 -0.042 0.000 0.438 81 Q N -1.200 118.516 119.800 -0.141 0.000 2.012 81 Q HA -0.405 4.027 4.340 -0.024 -0.107 0.211 81 Q C 2.839 178.739 176.000 -0.167 0.000 1.009 81 Q CA 2.831 58.611 55.803 -0.039 0.000 0.866 81 Q CB -0.168 28.704 28.738 0.224 0.000 0.945 81 Q HN -0.401 7.836 8.270 -0.055 0.000 0.414 82 M N -2.178 117.154 119.600 -0.446 0.000 2.204 82 M HA -0.520 3.670 4.480 -0.485 0.000 0.255 82 M C 2.582 178.694 176.300 -0.314 0.000 1.073 82 M CA 3.925 58.883 55.300 -0.570 0.000 1.084 82 M CB -0.083 31.984 32.600 -0.888 0.000 1.289 82 M HN -0.756 7.208 8.290 -0.543 0.000 0.419 83 E N -1.252 118.716 120.200 -0.386 0.000 2.118 83 E HA -0.387 3.822 4.350 -0.235 0.000 0.195 83 E C 1.821 178.307 176.600 -0.190 0.000 0.992 83 E CA 2.877 59.095 56.400 -0.305 0.000 0.804 83 E CB -0.616 28.811 29.700 -0.456 0.000 0.741 83 E HN -0.557 7.486 8.360 -0.528 0.000 0.458 84 Q N -1.484 118.211 119.800 -0.175 0.000 2.181 84 Q HA -0.329 3.955 4.340 -0.093 0.000 0.205 84 Q C 2.234 178.221 176.000 -0.022 0.000 0.980 84 Q CA 2.949 58.697 55.803 -0.092 0.000 0.862 84 Q CB -0.064 28.628 28.738 -0.077 0.000 0.905 84 Q HN 0.034 8.047 8.270 -0.228 0.120 0.429 85 I N -2.087 118.484 120.570 0.001 0.000 2.286 85 I HA -0.398 3.865 4.170 0.156 0.000 0.245 85 I C 1.700 177.857 176.117 0.067 0.000 1.104 85 I CA 3.470 64.832 61.300 0.102 0.000 1.397 85 I CB -0.188 37.911 38.000 0.165 0.000 1.072 85 I HN -0.342 7.694 8.210 -0.045 0.147 0.417 86 S N -0.149 115.533 115.700 -0.030 0.000 2.383 86 S HA -0.478 3.917 4.470 -0.125 0.000 0.229 86 S C 2.043 176.605 174.600 -0.063 0.000 1.030 86 S CA 3.325 61.477 58.200 -0.082 0.000 1.002 86 S CB -0.335 62.807 63.200 -0.096 0.000 0.829 86 S HN -0.668 7.526 8.310 -0.056 0.083 0.467 87 Q N 0.167 119.950 119.800 -0.027 0.000 2.173 87 Q HA -0.383 3.937 4.340 -0.034 0.000 0.208 87 Q C 2.354 178.384 176.000 0.049 0.000 0.989 87 Q CA 3.053 58.852 55.803 -0.007 0.000 0.872 87 Q CB -0.116 28.618 28.738 -0.007 0.000 0.909 87 Q HN -0.423 7.815 8.270 -0.036 0.010 0.420 88 F N 0.532 120.445 119.950 -0.061 0.000 2.094 88 F HA -0.204 4.300 4.527 -0.039 0.000 0.291 88 F C 0.802 176.573 175.800 -0.049 0.000 1.109 88 F CA 1.798 59.771 58.000 -0.044 0.000 1.221 88 F CB 0.078 39.062 39.000 -0.027 0.000 1.014 88 F HN -0.720 7.567 8.300 0.184 0.124 0.473 89 L N -0.653 120.200 121.223 -0.617 0.000 1.997 89 L HA -0.600 3.063 4.340 -1.128 0.000 0.216 89 L C 2.256 178.876 176.870 -0.418 0.000 1.074 89 L CA 3.393 57.797 54.840 -0.728 0.000 0.763 89 L CB -0.926 40.813 42.059 -0.533 0.000 0.890 89 L HN -0.605 7.465 8.230 -0.267 0.000 0.434 90 Q N -3.154 116.499 119.800 -0.245 0.000 2.156 90 Q HA -0.443 3.813 4.340 -0.141 0.000 0.211 90 Q C 2.726 178.654 176.000 -0.119 0.000 0.995 90 Q CA 2.931 58.645 55.803 -0.149 0.000 0.877 90 Q CB -0.906 27.773 28.738 -0.098 0.000 0.920 90 Q HN 0.395 8.536 8.270 -0.214 0.000 0.416 91 A N -2.263 120.490 122.820 -0.112 0.000 2.030 91 A HA -0.121 4.195 4.320 -0.008 0.000 0.215 91 A C 1.365 178.954 177.584 0.007 0.000 1.164 91 A CA 1.723 53.747 52.037 -0.022 0.000 0.697 91 A CB -0.514 18.507 19.000 0.034 0.000 0.827 91 A HN -0.327 7.634 8.150 -0.136 0.108 0.457 92 A N -0.366 122.323 122.820 -0.219 0.000 1.917 92 A HA -0.402 3.887 4.320 -0.053 0.000 0.219 92 A C 1.641 179.228 177.584 0.005 0.000 1.182 92 A CA 3.435 55.335 52.037 -0.227 0.000 0.633 92 A CB -1.030 17.523 19.000 -0.746 0.000 0.819 92 A HN 0.356 8.046 8.150 -0.409 0.215 0.448 93 E N -2.120 118.042 120.200 -0.062 0.000 2.046 93 E HA -0.246 4.265 4.350 0.014 -0.152 0.190 93 E C 2.888 179.513 176.600 0.042 0.000 0.982 93 E CA 2.372 58.766 56.400 -0.009 0.000 0.800 93 E CB -0.141 29.525 29.700 -0.057 0.000 0.756 93 E HN -0.422 7.845 8.360 -0.150 0.004 0.449 94 R N -1.205 119.319 120.500 0.041 0.000 2.200 94 R HA -0.309 4.046 4.340 0.025 0.000 0.234 94 R C 2.289 178.666 176.300 0.129 0.000 1.127 94 R CA 2.352 58.486 56.100 0.058 0.000 0.989 94 R CB -0.087 30.236 30.300 0.038 0.000 0.869 94 R HN -0.635 7.640 8.270 0.008 0.000 0.459 95 Y N -1.898 118.451 120.300 0.081 0.000 2.263 95 Y HA -0.222 4.461 4.550 0.221 0.000 0.292 95 Y C 0.514 176.458 175.900 0.073 0.000 1.130 95 Y CA 1.659 59.844 58.100 0.141 0.000 1.179 95 Y CB 1.115 39.680 38.460 0.176 0.000 0.998 95 Y HN -0.299 7.993 8.280 0.282 0.156 0.532 96 G N -3.479 105.262 108.800 -0.097 0.000 3.685 96 G HA2 -0.188 3.673 3.960 -0.164 0.000 0.215 96 G HA3 -0.188 3.495 3.960 -0.462 0.000 0.215 96 G C -0.783 174.105 174.900 -0.021 0.000 0.987 96 G CA -0.271 44.705 45.100 -0.206 0.000 0.884 96 G HN -0.712 7.559 8.290 0.130 0.097 0.406 97 I N 1.903 122.553 120.570 0.133 0.000 3.094 97 I HA -0.313 3.918 4.170 0.101 0.000 0.291 97 I C -0.922 175.224 176.117 0.048 0.000 1.250 97 I CA 1.053 62.423 61.300 0.116 0.000 1.401 97 I CB 0.444 38.539 38.000 0.158 0.000 1.343 97 I HN -0.590 7.812 8.210 0.319 0.000 0.599 98 N N 1.489 120.212 118.700 0.038 0.000 2.430 98 N HA 0.134 4.878 4.740 0.006 0.000 0.292 98 N C 1.135 176.650 175.510 0.009 0.000 1.051 98 N CA -0.869 52.191 53.050 0.017 0.000 0.917 98 N CB 2.051 40.549 38.487 0.018 0.000 1.164 98 N HN 0.245 8.656 8.380 0.053 0.000 0.484 99 T N 2.774 117.322 114.554 -0.010 0.000 2.897 99 T HA -0.208 4.114 4.350 -0.046 0.000 0.271 99 T C 1.024 175.721 174.700 -0.005 0.000 1.084 99 T CA 2.808 64.893 62.100 -0.025 0.000 1.123 99 T CB -0.386 68.462 68.868 -0.034 0.000 0.865 99 T HN 0.528 8.761 8.240 -0.011 0.000 0.496 100 T N 0.546 115.105 114.554 0.009 0.000 3.051 100 T HA -0.206 4.155 4.350 0.019 0.000 0.269 100 T C 0.086 174.810 174.700 0.040 0.000 1.127 100 T CA 2.517 64.629 62.100 0.021 0.000 1.107 100 T CB 0.000 68.880 68.868 0.020 0.000 0.898 100 T HN -0.414 8.109 8.240 0.007 -0.279 0.517 101 D N -1.278 119.150 120.400 0.048 0.000 2.514 101 D HA 0.106 4.796 4.640 0.083 0.000 0.249 101 D C 0.543 176.909 176.300 0.110 0.000 1.036 101 D CA 1.439 55.487 54.000 0.080 0.000 0.911 101 D CB 2.113 42.963 40.800 0.084 0.000 1.145 101 D HN -0.290 7.911 8.370 0.035 0.189 0.495 102 I N 0.803 121.409 120.570 0.060 0.000 2.880 102 I HA -0.442 3.787 4.170 0.097 0.000 0.296 102 I C -0.260 175.885 176.117 0.047 0.000 1.220 102 I CA 2.221 63.528 61.300 0.012 0.000 1.435 102 I CB 0.420 38.332 38.000 -0.146 0.000 1.339 102 I HN -0.662 7.565 8.210 0.030 0.000 0.583 103 F N 3.224 123.210 119.950 0.060 0.000 2.291 103 F HA 0.063 4.632 4.527 0.070 0.000 0.305 103 F C -0.723 175.112 175.800 0.058 0.000 1.171 103 F CA -1.305 56.740 58.000 0.075 0.000 1.090 103 F CB 1.051 40.120 39.000 0.115 0.000 1.436 103 F HN -0.691 7.673 8.300 0.107 0.000 0.509 104 Q N -0.770 119.174 119.800 0.241 0.000 2.235 104 Q HA 0.285 4.596 4.340 -0.049 0.000 0.256 104 Q C 1.091 177.226 176.000 0.224 0.000 0.951 104 Q CA -1.439 54.428 55.803 0.107 0.000 0.890 104 Q CB 2.457 31.268 28.738 0.121 0.000 1.279 104 Q HN -0.123 8.552 8.270 0.424 -0.151 0.444 105 T N 4.843 119.448 114.554 0.086 0.000 2.653 105 T HA -0.430 4.033 4.350 0.189 0.000 0.268 105 T C 1.493 176.344 174.700 0.252 0.000 1.035 105 T CA 5.167 67.350 62.100 0.138 0.000 1.154 105 T CB -0.274 68.598 68.868 0.006 0.000 0.862 105 T HN 0.537 8.774 8.240 -0.004 0.000 0.441 106 V N -0.424 119.618 119.914 0.214 0.000 2.379 106 V HA -0.289 4.071 4.120 0.401 0.000 0.245 106 V C 0.383 176.656 176.094 0.299 0.000 1.044 106 V CA 3.630 66.103 62.300 0.289 0.000 1.036 106 V CB -0.329 31.622 31.823 0.214 0.000 0.664 106 V HN -0.167 8.108 8.190 0.149 0.003 0.453 107 D N -1.198 119.363 120.400 0.268 0.000 2.220 107 D HA -0.283 4.470 4.640 0.189 0.000 0.198 107 D C 2.239 178.673 176.300 0.223 0.000 1.001 107 D CA 3.658 57.804 54.000 0.244 0.000 0.875 107 D CB -0.625 40.348 40.800 0.289 0.000 0.921 107 D HN 0.325 8.775 8.370 0.250 0.071 0.454 108 L N -1.889 119.508 121.223 0.288 0.000 2.347 108 L HA 0.076 4.472 4.340 0.093 0.000 0.196 108 L C 0.450 177.457 176.870 0.227 0.000 1.072 108 L CA 2.092 57.044 54.840 0.186 0.000 0.817 108 L CB 0.214 42.358 42.059 0.140 0.000 1.029 108 L HN -0.820 7.611 8.230 0.395 0.035 0.478 109 W N -0.597 120.772 121.300 0.114 0.000 2.290 109 W HA -0.492 4.209 4.660 0.068 0.000 0.323 109 W C 1.674 178.232 176.519 0.066 0.000 1.260 109 W CA 4.059 61.453 57.345 0.081 0.000 1.266 109 W CB 0.221 29.728 29.460 0.079 0.000 1.149 109 W HN -0.508 7.961 8.180 0.481 0.000 0.482 110 E N -5.008 115.299 120.200 0.179 0.000 2.447 110 E HA -0.084 4.133 4.350 -0.220 0.000 0.195 110 E C 0.760 177.363 176.600 0.005 0.000 1.028 110 E CA 0.182 56.583 56.400 0.002 0.000 0.876 110 E CB 1.014 30.795 29.700 0.135 0.000 0.885 110 E HN -0.239 8.228 8.360 0.359 0.109 0.500 111 G N -0.033 108.803 108.800 0.060 0.000 2.246 111 G HA2 -0.308 3.787 3.960 0.068 0.000 0.273 111 G HA3 -0.308 3.828 3.960 0.019 -0.165 0.273 111 G C 0.095 175.026 174.900 0.052 0.000 1.055 111 G CA 0.757 45.886 45.100 0.049 0.000 0.851 111 G HN -0.374 7.793 8.290 0.115 0.192 0.500 112 K N -0.808 119.641 120.400 0.082 0.000 2.076 112 K HA -0.169 4.182 4.320 0.053 0.000 0.204 112 K C 0.026 176.670 176.600 0.074 0.000 1.051 112 K CA 2.051 58.382 56.287 0.074 0.000 0.949 112 K CB 0.448 33.005 32.500 0.095 0.000 0.726 112 K HN -0.545 7.689 8.250 0.113 0.084 0.443 113 N N -1.682 117.076 118.700 0.096 0.000 2.735 113 N HA 0.286 5.075 4.740 0.083 0.000 0.312 113 N C -0.673 174.892 175.510 0.093 0.000 1.843 113 N CA -0.901 52.208 53.050 0.099 0.000 0.945 113 N CB 0.028 38.590 38.487 0.126 0.000 1.299 113 N HN -0.353 7.981 8.380 0.115 0.115 0.489 114 M N 1.724 121.372 119.600 0.080 0.000 2.435 114 M HA -0.380 4.145 4.480 0.074 0.000 0.262 114 M C 0.537 176.925 176.300 0.146 0.000 1.065 114 M CA 2.774 58.132 55.300 0.096 0.000 1.076 114 M CB 0.017 32.668 32.600 0.084 0.000 1.403 114 M HN 0.112 8.440 8.290 0.064 0.000 0.454 115 A N -2.647 120.265 122.820 0.153 0.000 1.970 115 A HA -0.217 4.245 4.320 0.237 0.000 0.216 115 A C 0.785 178.431 177.584 0.103 0.000 1.170 115 A CA 2.212 54.350 52.037 0.168 0.000 0.645 115 A CB -1.008 18.086 19.000 0.157 0.000 0.816 115 A HN -0.099 8.065 8.150 0.120 0.058 0.447 116 C N -1.177 118.189 119.300 0.110 0.000 2.548 116 C HA -0.258 4.280 4.460 0.131 0.000 0.284 116 C C 1.437 176.508 174.990 0.135 0.000 1.252 116 C CA 4.568 63.670 59.018 0.140 0.000 1.725 116 C CB 0.495 28.351 27.740 0.193 0.000 2.098 116 C HN -0.353 7.827 8.230 0.112 0.118 0.471 117 V N 0.081 120.001 119.914 0.011 0.000 2.324 117 V HA -0.482 3.574 4.120 -0.108 0.000 0.250 117 V C 1.436 177.505 176.094 -0.041 0.000 1.060 117 V CA 3.590 65.699 62.300 -0.318 0.000 1.042 117 V CB -0.291 30.872 31.823 -1.100 0.000 0.650 117 V HN -0.652 7.543 8.190 0.008 0.000 0.450 118 Q N -3.783 116.014 119.800 -0.005 0.000 2.308 118 Q HA -0.320 4.004 4.340 -0.026 0.000 0.209 118 Q C 2.557 178.563 176.000 0.011 0.000 0.985 118 Q CA 3.007 58.788 55.803 -0.035 0.000 0.881 118 Q CB -0.465 28.193 28.738 -0.134 0.000 0.917 118 Q HN -0.475 7.782 8.270 -0.004 0.010 0.443 119 R N -0.927 119.612 120.500 0.066 0.000 2.123 119 R HA 0.034 4.416 4.340 0.070 0.000 0.209 119 R C 1.807 178.211 176.300 0.174 0.000 1.078 119 R CA 1.990 58.147 56.100 0.096 0.000 1.028 119 R CB -0.069 30.277 30.300 0.078 0.000 0.939 119 R HN 0.019 8.154 8.270 0.076 0.180 0.463 120 T N 4.024 118.721 114.554 0.238 0.000 2.721 120 T HA -0.373 4.131 4.350 0.256 0.000 0.268 120 T C 1.737 176.643 174.700 0.344 0.000 1.038 120 T CA 5.483 67.779 62.100 0.326 0.000 1.145 120 T CB -0.514 68.699 68.868 0.575 0.000 0.858 120 T HN -0.085 8.227 8.240 0.227 0.064 0.459 121 L N -0.923 120.515 121.223 0.359 0.000 1.988 121 L HA -0.329 4.291 4.340 0.468 0.000 0.207 121 L C 1.482 178.553 176.870 0.335 0.000 1.071 121 L CA 2.840 57.928 54.840 0.413 0.000 0.744 121 L CB -0.390 41.938 42.059 0.447 0.000 0.893 121 L HN -0.519 7.879 8.230 0.313 0.021 0.433 122 M N -2.903 116.874 119.600 0.294 0.000 2.146 122 M HA -0.507 4.248 4.480 0.459 0.000 0.256 122 M C 2.263 178.615 176.300 0.086 0.000 1.075 122 M CA 2.577 58.040 55.300 0.272 0.000 1.082 122 M CB -1.458 31.280 32.600 0.230 0.000 1.355 122 M HN -0.266 8.191 8.290 0.278 0.000 0.402 123 N N -0.826 117.941 118.700 0.112 0.000 2.188 123 N HA -0.254 4.520 4.740 0.057 0.000 0.184 123 N C 2.340 177.875 175.510 0.042 0.000 1.018 123 N CA 3.042 56.140 53.050 0.080 0.000 0.858 123 N CB -0.258 38.305 38.487 0.126 0.000 0.989 123 N HN -0.466 7.995 8.380 0.165 0.018 0.426 124 L N 0.620 121.896 121.223 0.090 0.000 2.079 124 L HA -0.282 4.132 4.340 0.123 0.000 0.210 124 L C 1.365 178.160 176.870 -0.125 0.000 1.081 124 L CA 3.300 58.192 54.840 0.087 0.000 0.752 124 L CB -0.332 41.889 42.059 0.269 0.000 0.896 124 L HN 0.236 8.458 8.230 0.167 0.109 0.433 125 G N -2.644 105.741 108.800 -0.692 0.000 2.404 125 G HA2 -0.275 3.106 3.960 -0.964 0.000 0.213 125 G HA3 -0.275 1.470 3.960 -3.691 0.000 0.213 125 G C 0.980 175.282 174.900 -0.998 0.000 1.189 125 G CA 1.781 45.906 45.100 -1.626 0.000 0.796 125 G HN -0.401 7.493 8.290 -0.641 0.011 0.532 126 G N 1.308 109.719 108.800 -0.649 0.000 2.469 126 G HA2 -0.325 3.566 3.960 -0.114 0.000 0.220 126 G HA3 -0.325 3.600 3.960 -0.058 0.000 0.220 126 G C 1.343 176.152 174.900 -0.151 0.000 1.136 126 G CA 1.740 46.721 45.100 -0.198 0.000 0.759 126 G HN -0.212 7.682 8.290 -0.660 0.000 0.562 127 L N 0.325 121.504 121.223 -0.073 0.000 2.044 127 L HA -0.361 3.972 4.340 -0.011 0.000 0.205 127 L C 2.270 179.169 176.870 0.048 0.000 1.075 127 L CA 2.554 57.418 54.840 0.040 0.000 0.747 127 L CB -0.086 42.115 42.059 0.237 0.000 0.903 127 L HN -0.289 7.874 8.230 -0.081 0.018 0.435 128 A N -0.042 122.827 122.820 0.081 0.000 1.908 128 A HA -0.263 4.186 4.320 0.214 0.000 0.218 128 A C 2.737 180.229 177.584 -0.154 0.000 1.181 128 A CA 2.892 54.974 52.037 0.075 0.000 0.627 128 A CB -0.592 18.508 19.000 0.166 0.000 0.818 128 A HN -0.603 7.573 8.150 0.043 0.000 0.445 129 V N -3.841 115.805 119.914 -0.447 0.000 3.026 129 V HA -0.360 3.359 4.120 -0.668 0.000 0.265 129 V C 0.185 176.135 176.094 -0.239 0.000 1.121 129 V CA 2.374 64.348 62.300 -0.544 0.000 1.142 129 V CB -0.331 31.115 31.823 -0.628 0.000 0.730 129 V HN -0.186 7.710 8.190 -0.491 0.000 0.503 130 A N -3.439 119.291 122.820 -0.151 0.000 2.238 130 A HA 0.012 4.278 4.320 -0.090 0.000 0.210 130 A C -0.003 177.543 177.584 -0.064 0.000 1.179 130 A CA 0.201 52.183 52.037 -0.091 0.000 0.827 130 A CB 0.602 19.559 19.000 -0.073 0.000 0.856 130 A HN -0.387 7.467 8.150 -0.145 0.209 0.488 131 R N -0.814 119.655 120.500 -0.052 0.000 2.531 131 R HA 0.170 4.491 4.340 -0.032 0.000 0.260 131 R C -0.260 176.033 176.300 -0.011 0.000 1.144 131 R CA -0.938 55.148 56.100 -0.024 0.000 1.171 131 R CB 0.713 31.017 30.300 0.006 0.000 1.199 131 R HN -0.308 7.728 8.270 -0.064 0.195 0.594 132 D N -1.357 119.045 120.400 0.002 0.000 2.540 132 D HA 0.154 4.801 4.640 0.012 0.000 0.229 132 D C -0.174 176.142 176.300 0.026 0.000 1.250 132 D CA 0.167 54.174 54.000 0.012 0.000 0.817 132 D CB 0.732 41.534 40.800 0.004 0.000 1.060 132 D HN 0.197 8.568 8.370 0.001 0.000 0.508 133 D N 0.551 120.972 120.400 0.035 0.000 2.178 133 D HA -0.137 4.525 4.640 0.037 0.000 0.202 133 D C 0.932 177.265 176.300 0.056 0.000 0.974 133 D CA 1.202 55.228 54.000 0.043 0.000 0.841 133 D CB 0.520 41.345 40.800 0.041 0.000 0.953 133 D HN -0.080 8.250 8.370 0.032 0.059 0.478 134 G N -3.559 105.286 108.800 0.075 0.000 2.182 134 G HA2 -0.402 3.624 3.960 0.109 0.000 0.248 134 G HA3 -0.402 3.599 3.960 0.069 0.000 0.248 134 G C -0.310 174.651 174.900 0.101 0.000 1.042 134 G CA 0.568 45.722 45.100 0.090 0.000 0.775 134 G HN 0.361 8.680 8.290 0.079 0.018 0.501 135 L N -2.655 118.643 121.223 0.124 0.000 2.433 135 L HA 0.038 4.424 4.340 0.077 0.000 0.200 135 L C 0.334 177.293 176.870 0.148 0.000 1.059 135 L CA -0.243 54.660 54.840 0.106 0.000 0.835 135 L CB 0.388 42.491 42.059 0.073 0.000 1.076 135 L HN -0.376 7.936 8.230 0.136 0.000 0.481 136 F N -0.689 119.306 119.950 0.074 0.000 2.628 136 F HA -0.404 4.225 4.527 0.171 0.000 0.362 136 F C -1.301 174.598 175.800 0.165 0.000 1.106 136 F CA 1.165 59.249 58.000 0.141 0.000 1.333 136 F CB 0.601 39.678 39.000 0.130 0.000 0.996 136 F HN -0.217 8.277 8.300 0.324 0.000 0.608 137 S N 5.658 120.784 115.700 -0.957 0.000 2.745 137 S HA 0.249 4.481 4.470 -0.396 0.000 0.306 137 S C -1.355 172.731 174.600 -0.857 0.000 1.137 137 S CA -0.936 56.872 58.200 -0.655 0.000 0.900 137 S CB 2.980 66.043 63.200 -0.228 0.000 1.176 137 S HN 0.145 8.214 8.310 -0.942 -0.325 0.520 138 G N -0.065 108.606 108.800 -0.214 0.000 2.846 138 G HA2 -0.323 3.666 3.960 0.048 0.000 0.660 138 G HA3 -0.323 3.925 3.960 0.479 0.000 0.660 138 G C -1.697 173.097 174.900 -0.177 0.000 1.464 138 G CA -0.380 44.732 45.100 0.019 0.000 0.891 138 G HN -0.050 8.161 8.290 -0.132 0.000 0.552 139 D N 1.450 121.378 120.400 -0.787 0.000 2.472 139 D HA -0.014 4.398 4.640 -0.381 0.000 0.248 139 D C 0.348 176.468 176.300 -0.299 0.000 1.174 139 D CA 0.017 53.556 54.000 -0.768 0.000 0.883 139 D CB 0.793 40.735 40.800 -1.429 0.000 1.149 139 D HN 0.078 7.628 8.370 -1.366 0.000 0.488 140 P HA -0.096 4.382 4.420 0.097 0.000 0.226 140 P C -0.450 176.813 177.300 -0.062 0.000 1.153 140 P CA 1.351 64.478 63.100 0.045 0.000 0.777 140 P CB 0.399 32.096 31.700 -0.005 0.000 0.794 141 N N -2.356 116.243 118.700 -0.168 0.000 2.106 141 N HA -0.241 4.450 4.740 -0.082 0.000 0.188 141 N C 0.974 176.436 175.510 -0.081 0.000 1.029 141 N CA 2.097 55.068 53.050 -0.133 0.000 0.848 141 N CB -0.782 37.608 38.487 -0.163 0.000 1.007 141 N HN 0.074 8.244 8.380 -0.262 0.053 0.423 142 W N -2.533 118.634 121.300 -0.221 0.000 2.275 142 W HA -0.322 4.110 4.660 -0.381 0.000 0.321 142 W C -0.046 176.072 176.519 -0.669 0.000 1.269 142 W CA 1.649 58.676 57.345 -0.531 0.000 1.274 142 W CB -0.598 28.352 29.460 -0.850 0.000 1.141 142 W HN -0.744 7.170 8.180 -0.443 0.000 0.493 143 F N -5.309 114.686 119.950 0.075 0.000 2.450 143 F HA 0.176 4.683 4.527 -0.034 0.000 0.332 143 F C -1.950 173.798 175.800 -0.086 0.000 1.093 143 F CA -3.318 54.645 58.000 -0.061 0.000 1.003 143 F CB 0.414 39.300 39.000 -0.191 0.000 1.151 143 F HN -1.025 7.253 8.300 -0.036 0.001 0.474 144 P HA 0.094 4.519 4.420 0.009 0.000 0.271 144 P C -0.679 176.619 177.300 -0.003 0.000 1.226 144 P CA -0.325 62.792 63.100 0.029 0.000 0.765 144 P CB 0.744 32.459 31.700 0.026 0.000 0.835 145 K N 0.876 121.258 120.400 -0.031 0.000 2.505 145 K HA -0.094 4.178 4.320 -0.079 0.000 0.192 145 K C 0.487 177.062 176.600 -0.041 0.000 1.025 145 K CA 0.090 56.343 56.287 -0.056 0.000 1.086 145 K CB -0.420 32.041 32.500 -0.066 0.000 0.840 145 K HN 0.153 8.387 8.250 -0.027 0.000 0.514 146 K N 0.093 120.478 120.400 -0.025 0.000 2.542 146 K HA -0.210 4.098 4.320 -0.020 0.000 0.276 146 K C -0.532 176.054 176.600 -0.024 0.000 0.963 146 K CA 0.602 56.877 56.287 -0.020 0.000 0.975 146 K CB 0.530 33.024 32.500 -0.010 0.000 0.901 146 K HN -0.353 7.791 8.250 -0.018 0.095 0.506 147 S N 2.669 118.356 115.700 -0.022 0.000 2.475 147 S HA 0.115 4.568 4.470 -0.029 0.000 0.298 147 S C -0.369 174.219 174.600 -0.019 0.000 1.119 147 S CA -0.458 57.728 58.200 -0.024 0.000 1.085 147 S CB 1.008 64.193 63.200 -0.025 0.000 1.028 147 S HN 0.171 8.470 8.310 -0.019 0.000 0.489 148 K N 4.399 124.786 120.400 -0.020 0.000 2.168 148 K HA 0.142 4.455 4.320 -0.012 0.000 0.239 148 K C -0.705 175.884 176.600 -0.018 0.000 0.999 148 K CA -0.498 55.780 56.287 -0.016 0.000 0.900 148 K CB 1.109 33.600 32.500 -0.013 0.000 1.111 148 K HN 0.081 8.316 8.250 -0.026 0.000 0.452 149 E N 0.931 121.122 120.200 -0.014 0.000 2.199 149 E HA 0.279 4.619 4.350 -0.017 0.000 0.269 149 E C -0.803 175.789 176.600 -0.014 0.000 0.899 149 E CA -0.297 56.094 56.400 -0.015 0.000 0.772 149 E CB 1.510 31.203 29.700 -0.011 0.000 1.155 149 E HN 0.251 8.605 8.360 -0.011 0.000 0.408 150 S N 2.773 118.463 115.700 -0.017 0.000 2.730 150 S HA 0.254 4.715 4.470 -0.015 0.000 0.284 150 S C 0.512 175.105 174.600 -0.013 0.000 1.153 150 S CA -0.202 57.988 58.200 -0.016 0.000 0.995 150 S CB 1.152 64.339 63.200 -0.022 0.000 1.058 150 S HN 0.244 8.543 8.310 -0.018 0.000 0.552 151 G N 0.757 109.550 108.800 -0.011 0.000 2.531 151 G HA2 0.281 4.236 3.960 -0.008 0.000 0.253 151 G HA3 0.281 4.236 3.960 -0.008 0.000 0.253 151 G C -1.930 172.964 174.900 -0.010 0.000 1.439 151 G CA -1.017 44.078 45.100 -0.009 0.000 1.056 151 G HN 0.056 8.338 8.290 -0.012 0.000 0.555 152 P HA 0.126 4.541 4.420 -0.008 0.000 0.272 152 P C -0.672 176.622 177.300 -0.009 0.000 1.230 152 P CA -0.538 62.557 63.100 -0.008 0.000 0.788 152 P CB 1.003 32.699 31.700 -0.006 0.000 0.949 153 S N 1.024 116.718 115.700 -0.009 0.000 2.553 153 S HA -0.160 4.303 4.470 -0.011 0.000 0.271 153 S C -0.150 174.445 174.600 -0.009 0.000 1.362 153 S CA 0.037 58.231 58.200 -0.009 0.000 1.010 153 S CB 0.406 63.602 63.200 -0.008 0.000 0.865 153 S HN -0.133 8.172 8.310 -0.008 0.000 0.543 154 S N 2.268 117.963 115.700 -0.009 0.000 2.784 154 S HA -0.285 4.180 4.470 -0.009 0.000 0.322 154 S C 0.162 174.757 174.600 -0.007 0.000 1.234 154 S CA 1.528 59.722 58.200 -0.009 0.000 1.064 154 S CB -0.109 63.086 63.200 -0.009 0.000 0.787 154 S HN 0.177 8.481 8.310 -0.010 0.000 0.506 155 G N 0.000 108.796 108.800 -0.007 0.000 5.446 155 G HA2 0.000 nan 3.960 nan 0.000 0.244 155 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 155 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 155 G HN 0.000 8.286 8.290 -0.007 0.000 0.925