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 2dba_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMTV SGPGTPEPRP ATPGASSVEQ LRKEGNELFK CGDYGGALAA DATA SEQUENCE YTQALGLDAT PQDQAVLHRN RAACHLKLED YDKAETEASK AIEKDGGDVK DATA SEQUENCE ALYRRSQALE KLGRLDQAVL DLQRCVSLEP KNKVFQEALR NISGPSSG 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 45.102 45.100 0.004 0.000 0.502 2 S N -0.244 115.459 115.700 0.005 0.000 2.615 2 S HA 0.832 5.306 4.470 0.007 0.000 0.268 2 S C -1.305 173.299 174.600 0.006 0.000 1.146 2 S CA -0.638 57.566 58.200 0.006 0.000 0.818 2 S CB 2.390 65.592 63.200 0.004 0.000 1.111 2 S HN 0.705 9.018 8.310 0.005 0.000 0.465 3 S N -0.857 114.848 115.700 0.008 0.000 2.638 3 S HA 0.918 5.393 4.470 0.007 0.000 0.274 3 S C -1.445 173.160 174.600 0.009 0.000 1.157 3 S CA -0.133 58.072 58.200 0.009 0.000 0.826 3 S CB 1.742 64.949 63.200 0.011 0.000 1.139 3 S HN 0.950 9.265 8.310 0.008 0.000 0.474 4 G N 0.842 109.647 108.800 0.009 0.000 2.341 4 G HA2 0.541 4.508 3.960 0.011 0.000 0.299 4 G HA3 0.541 4.504 3.960 0.006 0.000 0.299 4 G C -2.482 172.424 174.900 0.010 0.000 1.274 4 G CA -0.702 44.403 45.100 0.009 0.000 0.853 4 G HN 0.682 8.977 8.290 0.010 0.000 0.493 5 S N -0.937 114.768 115.700 0.008 0.000 2.558 5 S HA 0.650 5.125 4.470 0.007 0.000 0.277 5 S C -2.014 172.589 174.600 0.004 0.000 1.143 5 S CA -0.733 57.472 58.200 0.008 0.000 0.865 5 S CB 2.367 65.575 63.200 0.013 0.000 1.102 5 S HN 0.320 8.634 8.310 0.006 0.000 0.454 6 S N 0.788 116.490 115.700 0.004 0.000 2.536 6 S HA 0.734 5.203 4.470 -0.001 0.000 0.271 6 S C -0.718 173.883 174.600 0.002 0.000 1.134 6 S CA -0.389 57.812 58.200 0.001 0.000 0.897 6 S CB 2.317 65.516 63.200 -0.001 0.000 1.094 6 S HN 0.851 9.164 8.310 0.005 0.000 0.473 7 G N 2.314 111.114 108.800 0.000 0.000 2.684 7 G HA2 -0.132 3.828 3.960 0.000 0.000 0.107 7 G HA3 -0.132 3.830 3.960 0.003 0.000 0.107 7 G C -1.847 173.053 174.900 -0.000 0.000 1.201 7 G CA 0.130 45.231 45.100 0.001 0.000 1.113 7 G HN 0.079 8.368 8.290 -0.002 0.000 0.356 8 M N -0.543 119.058 119.600 0.001 0.000 2.237 8 M HA -0.143 4.339 4.480 0.003 0.000 0.198 8 M C -1.222 175.078 176.300 -0.001 0.000 0.321 8 M CA 1.112 56.412 55.300 0.000 0.000 0.398 8 M CB -1.309 31.289 32.600 -0.004 0.000 1.251 8 M HN -0.338 7.954 8.290 0.004 0.000 0.921 9 T N -4.886 109.668 114.554 0.000 0.000 3.273 9 T HA 0.062 4.411 4.350 -0.001 0.000 0.254 9 T C -0.943 173.758 174.700 0.001 0.000 1.002 9 T CA -0.242 61.858 62.100 -0.000 0.000 0.913 9 T CB 0.346 69.214 68.868 -0.000 0.000 1.056 9 T HN -0.336 7.883 8.240 0.002 0.022 0.576 10 V N 1.650 121.565 119.914 0.002 0.000 2.630 10 V HA 0.121 4.242 4.120 0.002 0.000 0.305 10 V C -0.480 175.615 176.094 0.002 0.000 1.046 10 V CA -0.598 61.704 62.300 0.002 0.000 0.934 10 V CB 1.638 33.464 31.823 0.004 0.000 1.003 10 V HN -0.536 7.551 8.190 0.002 0.103 0.451 11 S N 4.266 119.967 115.700 0.002 0.000 2.561 11 S HA 0.253 4.723 4.470 0.001 0.000 0.303 11 S C -1.051 173.550 174.600 0.002 0.000 1.110 11 S CA -0.049 58.151 58.200 0.001 0.000 1.034 11 S CB 1.257 64.457 63.200 0.000 0.000 1.010 11 S HN 0.310 8.621 8.310 0.002 0.000 0.482 12 G N 2.945 111.746 108.800 0.002 0.000 2.402 12 G HA2 0.111 4.072 3.960 0.002 0.000 0.301 12 G HA3 0.111 4.073 3.960 0.003 0.000 0.301 12 G C -2.485 172.417 174.900 0.003 0.000 1.615 12 G CA -0.257 44.845 45.100 0.003 0.000 0.889 12 G HN -0.125 8.166 8.290 0.002 0.000 0.647 13 P HA -0.030 4.392 4.420 0.003 0.000 0.215 13 P C 0.213 177.516 177.300 0.005 0.000 1.157 13 P CA 0.117 63.219 63.100 0.004 0.000 0.859 13 P CB 0.753 32.455 31.700 0.003 0.000 0.786 14 G N 0.363 109.166 108.800 0.005 0.000 2.316 14 G HA2 -0.116 3.848 3.960 0.006 0.000 0.349 14 G HA3 -0.116 3.848 3.960 0.007 0.000 0.349 14 G C -1.853 173.050 174.900 0.006 0.000 1.274 14 G CA -0.513 44.591 45.100 0.006 0.000 1.018 14 G HN -0.300 7.993 8.290 0.004 0.000 0.486 15 T N 0.139 114.697 114.554 0.006 0.000 3.128 15 T HA 0.191 4.544 4.350 0.006 0.000 0.363 15 T C -2.140 172.563 174.700 0.006 0.000 1.610 15 T CA -1.613 60.490 62.100 0.006 0.000 1.126 15 T CB 1.186 70.057 68.868 0.005 0.000 1.416 15 T HN -0.158 8.086 8.240 0.007 0.000 0.480 16 P HA 0.339 4.764 4.420 0.008 0.000 0.274 16 P C -1.565 175.739 177.300 0.006 0.000 1.260 16 P CA -0.214 62.890 63.100 0.007 0.000 0.793 16 P CB 0.517 32.222 31.700 0.007 0.000 1.048 17 E N -3.096 117.108 120.200 0.007 0.000 2.380 17 E HA 0.264 4.617 4.350 0.005 0.000 0.281 17 E C -2.321 174.282 176.600 0.006 0.000 0.999 17 E CA -1.891 54.513 56.400 0.006 0.000 0.800 17 E CB -0.213 29.491 29.700 0.006 0.000 1.228 17 E HN -0.059 8.306 8.360 0.007 0.000 0.436 18 P HA 0.234 4.657 4.420 0.005 0.000 0.273 18 P C -1.591 175.712 177.300 0.005 0.000 1.250 18 P CA -0.354 62.749 63.100 0.005 0.000 0.793 18 P CB 0.622 32.325 31.700 0.004 0.000 1.011 19 R N -1.491 119.012 120.500 0.005 0.000 2.626 19 R HA 0.421 4.930 4.340 0.004 -0.167 0.274 19 R C -2.720 173.582 176.300 0.003 0.000 1.031 19 R CA -2.355 53.748 56.100 0.004 0.000 0.898 19 R CB -0.062 30.242 30.300 0.005 0.000 1.222 19 R HN 0.313 8.586 8.270 0.005 0.000 0.455 20 P HA 0.137 4.557 4.420 0.001 0.000 0.272 20 P C -1.645 175.656 177.300 0.001 0.000 1.230 20 P CA -0.822 62.279 63.100 0.001 0.000 0.788 20 P CB 0.893 32.593 31.700 0.000 0.000 0.949 21 A N 2.398 125.218 122.820 0.000 0.000 2.644 21 A HA 0.273 4.592 4.320 -0.001 0.000 0.343 21 A C -1.184 176.399 177.584 -0.002 0.000 1.324 21 A CA -0.351 51.685 52.037 -0.001 0.000 0.846 21 A CB -0.108 18.892 19.000 0.000 0.000 1.128 21 A HN 0.208 8.358 8.150 0.000 0.000 0.484 22 T N 2.608 117.160 114.554 -0.003 0.000 3.087 22 T HA 0.273 4.620 4.350 -0.004 0.000 0.351 22 T C -2.831 171.865 174.700 -0.006 0.000 1.520 22 T CA -1.680 60.417 62.100 -0.004 0.000 1.111 22 T CB 1.176 70.042 68.868 -0.003 0.000 1.353 22 T HN -0.282 8.097 8.240 -0.003 -0.141 0.481 23 P HA 0.184 4.598 4.420 -0.010 0.000 0.272 23 P C 0.500 177.795 177.300 -0.009 0.000 1.230 23 P CA -0.128 62.967 63.100 -0.009 0.000 0.788 23 P CB 0.193 31.887 31.700 -0.009 0.000 0.949 24 G N 1.147 109.941 108.800 -0.011 0.000 2.420 24 G HA2 -0.333 3.620 3.960 -0.011 0.000 0.221 24 G HA3 -0.333 3.622 3.960 -0.008 0.000 0.221 24 G C -0.469 174.426 174.900 -0.009 0.000 1.117 24 G CA 0.003 45.097 45.100 -0.010 0.000 0.657 24 G HN 0.474 8.757 8.290 -0.013 0.000 0.512 25 A N 2.917 125.733 122.820 -0.008 0.000 2.569 25 A HA -0.192 4.125 4.320 -0.006 0.000 0.288 25 A C 0.278 177.857 177.584 -0.009 0.000 1.326 25 A CA 0.515 52.548 52.037 -0.007 0.000 0.978 25 A CB -0.787 18.210 19.000 -0.005 0.000 1.054 25 A HN -0.409 7.643 8.150 -0.007 0.093 0.558 26 S N 6.749 122.444 115.700 -0.009 0.000 3.456 26 S HA -0.078 4.383 4.470 -0.014 0.000 0.229 26 S C -1.207 173.389 174.600 -0.007 0.000 1.416 26 S CA -0.221 57.972 58.200 -0.011 0.000 1.197 26 S CB -0.256 62.938 63.200 -0.010 0.000 1.201 26 S HN 0.168 8.473 8.310 -0.007 0.000 0.479 27 S N 2.504 118.201 115.700 -0.006 0.000 2.438 27 S HA 0.135 4.604 4.470 -0.002 0.000 0.293 27 S C 0.488 175.087 174.600 -0.001 0.000 1.141 27 S CA -1.507 56.691 58.200 -0.002 0.000 1.080 27 S CB 1.122 64.321 63.200 -0.001 0.000 0.978 27 S HN -0.300 7.903 8.310 -0.007 0.103 0.479 28 V N 8.338 128.253 119.914 0.002 0.000 2.311 28 V HA -0.513 3.612 4.120 0.008 0.000 0.256 28 V C 1.313 177.414 176.094 0.012 0.000 1.077 28 V CA 4.535 66.839 62.300 0.007 0.000 1.067 28 V CB 0.139 31.966 31.823 0.007 0.000 0.659 28 V HN 0.810 9.001 8.190 0.001 0.000 0.451 29 E N -2.639 117.566 120.200 0.009 0.000 2.058 29 E HA -0.310 4.049 4.350 0.014 0.000 0.194 29 E C 1.098 177.703 176.600 0.009 0.000 0.997 29 E CA 2.500 58.907 56.400 0.010 0.000 0.801 29 E CB -0.728 28.976 29.700 0.007 0.000 0.746 29 E HN 0.291 8.637 8.360 0.006 0.018 0.450 30 Q N -0.569 119.233 119.800 0.003 0.000 2.123 30 Q HA -0.135 4.206 4.340 0.002 0.000 0.193 30 Q C 2.203 178.198 176.000 -0.008 0.000 0.981 30 Q CA 2.241 58.044 55.803 -0.001 0.000 0.833 30 Q CB 0.798 29.534 28.738 -0.003 0.000 0.914 30 Q HN -0.132 8.045 8.270 0.002 0.094 0.484 31 L N -1.095 120.120 121.223 -0.014 0.000 2.113 31 L HA -0.406 3.914 4.340 -0.033 0.000 0.221 31 L C 1.757 178.601 176.870 -0.043 0.000 1.084 31 L CA 3.191 58.014 54.840 -0.029 0.000 0.787 31 L CB -1.165 40.877 42.059 -0.027 0.000 0.893 31 L HN -0.189 8.034 8.230 -0.010 0.000 0.440 32 R N -0.679 119.812 120.500 -0.016 0.000 2.159 32 R HA -0.627 3.714 4.340 0.003 0.000 0.252 32 R C 2.143 178.423 176.300 -0.034 0.000 1.144 32 R CA 3.571 59.674 56.100 0.005 0.000 0.961 32 R CB -0.477 29.859 30.300 0.059 0.000 0.877 32 R HN -0.523 7.732 8.270 -0.002 0.013 0.444 33 K N -1.867 118.524 120.400 -0.015 0.000 2.089 33 K HA -0.399 3.929 4.320 0.013 0.000 0.210 33 K C 1.757 178.320 176.600 -0.061 0.000 1.048 33 K CA 3.595 59.873 56.287 -0.015 0.000 0.926 33 K CB -0.685 31.812 32.500 -0.005 0.000 0.714 33 K HN 0.273 8.426 8.250 -0.004 0.094 0.448 34 E N -1.091 119.056 120.200 -0.087 0.000 2.136 34 E HA -0.431 3.874 4.350 -0.075 0.000 0.202 34 E C 2.274 178.761 176.600 -0.188 0.000 1.019 34 E CA 3.236 59.569 56.400 -0.112 0.000 0.819 34 E CB -0.450 29.185 29.700 -0.109 0.000 0.739 34 E HN 0.154 8.364 8.360 -0.070 0.107 0.458 35 G N -1.860 106.713 108.800 -0.379 0.000 2.511 35 G HA2 -0.395 3.309 3.960 -0.614 0.000 0.216 35 G HA3 -0.395 2.571 3.960 -1.656 0.000 0.216 35 G C 1.352 176.071 174.900 -0.302 0.000 1.218 35 G CA 2.020 46.672 45.100 -0.747 0.000 0.788 35 G HN -0.059 7.914 8.290 -0.357 0.103 0.560 36 N N 2.411 121.058 118.700 -0.087 0.000 2.061 36 N HA -0.411 4.486 4.740 0.262 0.000 0.193 36 N C 2.367 177.957 175.510 0.134 0.000 1.030 36 N CA 3.470 56.608 53.050 0.146 0.000 0.856 36 N CB -0.297 38.275 38.487 0.141 0.000 1.023 36 N HN -0.741 7.565 8.380 -0.122 0.000 0.424 37 E N 0.006 120.233 120.200 0.044 0.000 2.097 37 E HA -0.350 4.029 4.350 0.048 0.000 0.196 37 E C 2.137 178.757 176.600 0.033 0.000 1.000 37 E CA 2.933 59.353 56.400 0.032 0.000 0.804 37 E CB -0.155 29.543 29.700 -0.004 0.000 0.740 37 E HN 0.142 8.504 8.360 0.003 0.000 0.454 38 L N -3.324 117.910 121.223 0.020 0.000 2.156 38 L HA -0.231 4.092 4.340 -0.028 0.000 0.208 38 L C 1.913 178.816 176.870 0.055 0.000 1.095 38 L CA 2.290 57.133 54.840 0.005 0.000 0.770 38 L CB 0.192 42.236 42.059 -0.024 0.000 0.914 38 L HN -0.429 7.695 8.230 -0.010 0.100 0.439 39 F N 0.631 120.590 119.950 0.014 0.000 2.113 39 F HA -0.336 4.268 4.527 0.128 0.000 0.297 39 F C 1.986 177.826 175.800 0.067 0.000 1.103 39 F CA 3.514 61.572 58.000 0.098 0.000 1.248 39 F CB 0.394 39.500 39.000 0.178 0.000 0.999 39 F HN -0.293 8.040 8.300 0.280 0.134 0.475 40 K N -1.019 119.504 120.400 0.204 0.000 2.519 40 K HA -0.263 4.126 4.320 0.115 0.000 0.196 40 K C 0.861 177.452 176.600 -0.015 0.000 1.041 40 K CA 2.576 58.922 56.287 0.098 0.000 0.954 40 K CB -0.825 31.741 32.500 0.112 0.000 0.774 40 K HN 0.493 8.906 8.250 0.272 0.000 0.480 41 C N -3.156 116.106 119.300 -0.064 0.000 2.791 41 C HA 0.126 4.538 4.460 -0.080 0.000 0.288 41 C C 0.550 175.414 174.990 -0.210 0.000 1.271 41 C CA -0.040 58.913 59.018 -0.107 0.000 1.726 41 C CB 1.393 29.081 27.740 -0.085 0.000 2.145 41 C HN -0.609 7.385 8.230 -0.042 0.210 0.572 42 G N 0.309 108.901 108.800 -0.347 0.000 2.307 42 G HA2 -0.314 3.190 3.960 -0.760 0.000 0.210 42 G HA3 -0.314 3.344 3.960 -0.503 0.000 0.210 42 G C -1.050 173.257 174.900 -0.988 0.000 1.005 42 G CA -0.121 44.584 45.100 -0.659 0.000 0.634 42 G HN -0.367 7.611 8.290 -0.299 0.132 0.496 43 D N 4.113 124.216 120.400 -0.495 0.000 2.389 43 D HA -0.107 4.310 4.640 -0.372 0.000 0.278 43 D C 0.463 176.622 176.300 -0.234 0.000 1.398 43 D CA 0.451 54.244 54.000 -0.345 0.000 1.090 43 D CB -1.322 39.380 40.800 -0.163 0.000 1.108 43 D HN -0.485 7.615 8.370 -0.330 0.072 0.532 44 Y N 4.931 125.218 120.300 -0.023 0.000 2.206 44 Y HA -0.147 4.472 4.550 0.115 0.000 0.292 44 Y C 2.061 177.978 175.900 0.029 0.000 1.123 44 Y CA 2.134 60.256 58.100 0.036 0.000 1.142 44 Y CB -0.325 38.145 38.460 0.017 0.000 1.006 44 Y HN -0.432 7.518 8.280 -0.550 0.000 0.518 45 G N -1.941 106.941 108.800 0.137 0.000 2.503 45 G HA2 -0.432 3.572 3.960 0.074 0.000 0.221 45 G HA3 -0.432 3.554 3.960 0.043 0.000 0.221 45 G C 1.205 176.126 174.900 0.036 0.000 1.131 45 G CA 2.148 47.289 45.100 0.069 0.000 0.756 45 G HN 0.461 8.819 8.290 0.113 0.000 0.572 46 G N 0.261 109.070 108.800 0.015 0.000 2.417 46 G HA2 -0.215 3.734 3.960 -0.019 0.000 0.212 46 G HA3 -0.215 3.726 3.960 -0.031 0.000 0.212 46 G C 0.764 175.648 174.900 -0.028 0.000 1.187 46 G CA 0.105 45.195 45.100 -0.015 0.000 0.804 46 G HN -0.456 7.824 8.290 0.006 0.013 0.534 47 A N 3.267 126.091 122.820 0.007 0.000 1.909 47 A HA -0.400 3.916 4.320 -0.166 -0.095 0.221 47 A C 1.713 179.236 177.584 -0.102 0.000 1.223 47 A CA 2.983 55.000 52.037 -0.033 0.000 0.658 47 A CB -0.797 18.357 19.000 0.256 0.000 0.831 47 A HN -0.549 7.623 8.150 0.037 0.000 0.462 48 L N -2.030 119.244 121.223 0.084 0.000 1.989 48 L HA -0.337 4.192 4.340 0.316 0.000 0.211 48 L C 1.722 178.612 176.870 0.034 0.000 1.071 48 L CA 2.859 57.768 54.840 0.117 0.000 0.749 48 L CB -1.251 40.819 42.059 0.018 0.000 0.890 48 L HN -0.412 7.890 8.230 0.120 0.000 0.431 49 A N -1.389 121.426 122.820 -0.009 0.000 1.896 49 A HA -0.487 3.832 4.320 -0.001 0.000 0.220 49 A C 1.834 179.391 177.584 -0.045 0.000 1.206 49 A CA 3.016 55.041 52.037 -0.020 0.000 0.647 49 A CB -1.053 17.932 19.000 -0.025 0.000 0.828 49 A HN -0.618 7.531 8.150 -0.003 0.000 0.455 50 A N -1.892 120.854 122.820 -0.122 0.000 1.865 50 A HA -0.312 3.944 4.320 -0.107 0.000 0.217 50 A C 1.951 179.464 177.584 -0.118 0.000 1.191 50 A CA 2.959 54.894 52.037 -0.171 0.000 0.623 50 A CB -0.771 18.047 19.000 -0.303 0.000 0.826 50 A HN -0.466 7.601 8.150 -0.144 -0.003 0.444 51 Y N -3.502 116.779 120.300 -0.031 0.000 2.193 51 Y HA -0.426 4.090 4.550 -0.055 0.000 0.285 51 Y C 2.781 178.645 175.900 -0.061 0.000 1.166 51 Y CA 2.247 60.314 58.100 -0.054 0.000 1.181 51 Y CB -1.085 37.335 38.460 -0.067 0.000 0.976 51 Y HN -0.509 7.552 8.280 -0.365 0.000 0.520 52 T N 1.201 115.813 114.554 0.097 0.000 2.622 52 T HA -0.475 3.898 4.350 0.039 0.000 0.266 52 T C 2.252 176.964 174.700 0.020 0.000 1.047 52 T CA 4.759 66.885 62.100 0.044 0.000 1.159 52 T CB -0.524 68.363 68.868 0.031 0.000 0.863 52 T HN 0.035 8.212 8.240 0.085 0.115 0.422 53 Q N 0.691 120.497 119.800 0.010 0.000 2.045 53 Q HA -0.383 3.958 4.340 0.002 0.000 0.206 53 Q C 2.855 178.856 176.000 0.003 0.000 0.991 53 Q CA 2.841 58.645 55.803 0.001 0.000 0.851 53 Q CB -0.467 28.266 28.738 -0.009 0.000 0.911 53 Q HN -0.571 7.702 8.270 0.004 0.000 0.418 54 A N -0.169 122.657 122.820 0.010 0.000 1.903 54 A HA -0.339 3.985 4.320 0.006 0.000 0.219 54 A C 2.175 179.756 177.584 -0.004 0.000 1.191 54 A CA 2.973 55.017 52.037 0.012 0.000 0.638 54 A CB -0.620 18.406 19.000 0.043 0.000 0.823 54 A HN -0.377 7.780 8.150 0.012 0.000 0.451 55 L N -5.830 115.381 121.223 -0.019 0.000 2.201 55 L HA -0.181 4.117 4.340 -0.071 0.000 0.212 55 L C 1.119 177.975 176.870 -0.023 0.000 1.105 55 L CA 0.970 55.776 54.840 -0.057 0.000 0.775 55 L CB -0.012 41.974 42.059 -0.120 0.000 0.913 55 L HN -0.574 7.653 8.230 -0.003 0.001 0.440 56 G N -2.681 106.115 108.800 -0.007 0.000 3.374 56 G HA2 -0.028 3.936 3.960 0.006 0.000 0.252 56 G HA3 -0.028 3.935 3.960 0.005 0.000 0.252 56 G C -1.161 173.741 174.900 0.003 0.000 1.326 56 G CA -0.061 45.041 45.100 0.002 0.000 1.133 56 G HN -0.366 7.766 8.290 -0.005 0.155 0.528 57 L N -1.889 119.335 121.223 0.001 0.000 2.251 57 L HA 0.323 4.665 4.340 0.004 0.000 0.244 57 L C -0.845 176.028 176.870 0.004 0.000 1.095 57 L CA -2.168 52.673 54.840 0.003 0.000 0.910 57 L CB 3.423 45.483 42.059 0.001 0.000 1.516 57 L HN -0.694 7.412 8.230 -0.003 0.123 0.429 58 D N -0.500 119.903 120.400 0.005 0.000 2.845 58 D HA -0.013 4.632 4.640 0.008 0.000 0.235 58 D C -0.975 175.329 176.300 0.006 0.000 1.158 58 D CA -0.567 53.437 54.000 0.007 0.000 0.990 58 D CB -2.227 38.577 40.800 0.006 0.000 1.094 58 D HN 0.135 8.508 8.370 0.004 0.000 0.486 59 A N 1.348 124.171 122.820 0.005 0.000 2.257 59 A HA 0.176 4.500 4.320 0.006 0.000 0.289 59 A C 0.038 177.627 177.584 0.009 0.000 1.095 59 A CA -0.355 51.685 52.037 0.005 0.000 0.836 59 A CB 1.230 20.231 19.000 0.002 0.000 1.111 59 A HN -0.569 7.512 8.150 0.004 0.072 0.497 60 T N -3.223 111.336 114.554 0.009 0.000 2.856 60 T HA -0.012 4.344 4.350 0.011 0.000 0.306 60 T C 0.199 174.908 174.700 0.016 0.000 1.062 60 T CA -2.110 59.996 62.100 0.011 0.000 1.083 60 T CB -0.310 68.564 68.868 0.010 0.000 0.984 60 T HN -0.181 8.063 8.240 0.008 0.000 0.542 61 P HA -0.141 4.299 4.420 0.034 0.000 0.226 61 P C 0.978 178.294 177.300 0.026 0.000 1.153 61 P CA 2.143 65.258 63.100 0.026 0.000 0.777 61 P CB 0.278 31.990 31.700 0.020 0.000 0.794 62 Q N -3.312 116.499 119.800 0.019 0.000 2.354 62 Q HA -0.150 4.200 4.340 0.018 0.000 0.203 62 Q C 1.392 177.401 176.000 0.015 0.000 0.933 62 Q CA 2.756 58.568 55.803 0.016 0.000 0.901 62 Q CB -0.408 28.337 28.738 0.012 0.000 1.007 62 Q HN 0.363 8.597 8.270 0.015 0.045 0.495 63 D N 0.693 121.100 120.400 0.013 0.000 2.277 63 D HA -0.006 4.636 4.640 0.004 0.000 0.209 63 D C 1.890 178.187 176.300 -0.006 0.000 0.970 63 D CA 2.822 56.825 54.000 0.005 0.000 0.874 63 D CB 0.574 41.377 40.800 0.006 0.000 0.982 63 D HN -0.753 7.483 8.370 0.014 0.142 0.504 64 Q N -0.237 119.566 119.800 0.004 0.000 2.135 64 Q HA -0.476 3.817 4.340 -0.078 0.000 0.204 64 Q C 1.994 178.013 176.000 0.031 0.000 0.981 64 Q CA 3.288 59.083 55.803 -0.014 0.000 0.856 64 Q CB -0.058 28.706 28.738 0.043 0.000 0.902 64 Q HN -0.139 8.140 8.270 0.016 0.000 0.425 65 A N -1.144 121.735 122.820 0.097 0.000 1.855 65 A HA -0.245 4.261 4.320 0.310 0.000 0.215 65 A C 1.419 179.034 177.584 0.052 0.000 1.191 65 A CA 3.020 55.141 52.037 0.140 0.000 0.613 65 A CB -0.651 18.393 19.000 0.073 0.000 0.829 65 A HN -0.472 7.699 8.150 0.065 0.017 0.442 66 V N -1.450 118.462 119.914 -0.005 0.000 2.453 66 V HA -0.438 3.655 4.120 -0.045 0.000 0.252 66 V C 2.142 178.155 176.094 -0.135 0.000 1.068 66 V CA 3.808 66.078 62.300 -0.052 0.000 1.070 66 V CB -0.508 31.293 31.823 -0.037 0.000 0.664 66 V HN -0.482 7.710 8.190 0.005 0.000 0.461 67 L N -2.378 118.753 121.223 -0.152 0.000 2.072 67 L HA -0.360 3.748 4.340 -0.387 0.000 0.205 67 L C 1.777 178.472 176.870 -0.292 0.000 1.079 67 L CA 3.681 58.359 54.840 -0.271 0.000 0.752 67 L CB -1.025 40.912 42.059 -0.203 0.000 0.906 67 L HN -0.637 7.506 8.230 -0.105 0.025 0.436 68 H N -0.516 118.484 119.070 -0.116 0.000 2.290 68 H HA -0.301 4.216 4.556 -0.065 0.000 0.298 68 H C 2.673 177.933 175.328 -0.113 0.000 1.087 68 H CA 4.411 60.408 56.048 -0.086 0.000 1.291 68 H CB -0.132 29.601 29.762 -0.047 0.000 1.369 68 H HN -0.789 7.321 8.280 -0.139 0.087 0.492 69 R N -3.770 116.734 120.500 0.008 0.000 2.193 69 R HA -0.367 3.965 4.340 -0.013 0.000 0.229 69 R C 2.013 178.219 176.300 -0.157 0.000 1.110 69 R CA 3.167 59.237 56.100 -0.050 0.000 0.988 69 R CB -0.648 29.628 30.300 -0.041 0.000 0.871 69 R HN -0.257 8.032 8.270 0.031 0.000 0.458 70 N N 0.282 118.792 118.700 -0.317 0.000 2.207 70 N HA -0.144 4.310 4.740 -0.476 0.000 0.182 70 N C 1.852 177.078 175.510 -0.473 0.000 1.020 70 N CA 2.393 55.093 53.050 -0.583 0.000 0.858 70 N CB -0.463 37.298 38.487 -1.209 0.000 0.991 70 N HN -0.623 7.418 8.380 -0.305 0.156 0.427 71 R N -0.225 120.077 120.500 -0.330 0.000 2.103 71 R HA -0.366 3.907 4.340 -0.111 0.000 0.242 71 R C 1.953 178.229 176.300 -0.039 0.000 1.142 71 R CA 3.584 59.606 56.100 -0.129 0.000 0.960 71 R CB -0.130 30.161 30.300 -0.015 0.000 0.858 71 R HN 0.145 8.220 8.270 -0.326 0.000 0.439 72 A N -1.669 121.162 122.820 0.018 0.000 1.865 72 A HA -0.360 4.089 4.320 0.215 0.000 0.217 72 A C 1.298 178.910 177.584 0.046 0.000 1.191 72 A CA 3.121 55.211 52.037 0.087 0.000 0.623 72 A CB -0.803 18.225 19.000 0.047 0.000 0.826 72 A HN -0.737 7.396 8.150 -0.018 0.005 0.444 73 A N -1.803 120.998 122.820 -0.033 0.000 1.896 73 A HA -0.425 3.918 4.320 0.038 0.000 0.220 73 A C 1.906 179.542 177.584 0.086 0.000 1.206 73 A CA 3.152 55.185 52.037 -0.008 0.000 0.647 73 A CB -1.080 17.794 19.000 -0.211 0.000 0.828 73 A HN -0.500 7.596 8.150 -0.089 0.000 0.455 74 C N -2.758 116.585 119.300 0.072 0.000 2.413 74 C HA -0.480 4.135 4.460 0.260 0.000 0.276 74 C C 2.278 177.240 174.990 -0.047 0.000 1.236 74 C CA 5.986 65.065 59.018 0.102 0.000 1.735 74 C CB -0.330 27.459 27.740 0.081 0.000 2.031 74 C HN -0.663 7.561 8.230 -0.012 -0.001 0.474 75 H N 0.370 119.429 119.070 -0.017 0.000 2.265 75 H HA -0.279 4.230 4.556 -0.078 0.000 0.295 75 H C 3.018 178.227 175.328 -0.198 0.000 1.084 75 H CA 3.416 59.411 56.048 -0.088 0.000 1.261 75 H CB -0.312 29.410 29.762 -0.067 0.000 1.360 75 H HN -0.632 7.540 8.280 -0.073 0.064 0.487 76 L N -1.147 120.065 121.223 -0.018 0.000 2.054 76 L HA -0.485 3.712 4.340 -0.237 0.000 0.220 76 L C 2.410 179.150 176.870 -0.217 0.000 1.081 76 L CA 3.147 57.919 54.840 -0.113 0.000 0.780 76 L CB -0.304 41.781 42.059 0.043 0.000 0.893 76 L HN 0.360 8.634 8.230 0.073 0.000 0.438 77 K N -4.115 116.147 120.400 -0.230 0.000 2.148 77 K HA -0.199 3.952 4.320 -0.281 0.000 0.204 77 K C 1.721 178.148 176.600 -0.288 0.000 1.050 77 K CA 1.412 57.462 56.287 -0.395 0.000 0.942 77 K CB -0.107 31.773 32.500 -1.032 0.000 0.724 77 K HN -0.632 7.510 8.250 -0.180 0.001 0.446 78 L N -1.406 119.691 121.223 -0.211 0.000 3.035 78 L HA 0.117 4.420 4.340 -0.062 0.000 0.232 78 L C -1.232 175.536 176.870 -0.170 0.000 1.341 78 L CA -0.947 53.831 54.840 -0.104 0.000 1.177 78 L CB -1.512 40.541 42.059 -0.010 0.000 1.555 78 L HN -0.351 7.620 8.230 -0.195 0.142 0.473 79 E N -0.784 119.219 120.200 -0.329 0.000 2.202 79 E HA -0.402 3.318 4.350 -1.049 0.000 0.214 79 E C -0.762 175.527 176.600 -0.518 0.000 1.303 79 E CA 1.380 57.460 56.400 -0.534 0.000 0.714 79 E CB -1.482 28.123 29.700 -0.159 0.000 1.130 79 E HN -0.565 7.525 8.360 -0.299 0.091 0.356 80 D N -2.868 117.202 120.400 -0.549 0.000 2.891 80 D HA 0.308 4.808 4.640 -0.233 0.000 0.312 80 D C 0.114 176.240 176.300 -0.290 0.000 1.354 80 D CA -1.008 52.816 54.000 -0.294 0.000 0.838 80 D CB 0.579 41.370 40.800 -0.016 0.000 1.117 80 D HN -0.281 7.633 8.370 -0.616 0.086 0.473 81 Y N -0.941 119.342 120.300 -0.030 0.000 2.097 81 Y HA -0.548 3.988 4.550 -0.025 0.000 0.282 81 Y C 1.403 177.263 175.900 -0.067 0.000 1.152 81 Y CA 4.363 62.440 58.100 -0.038 0.000 1.136 81 Y CB -0.980 37.461 38.460 -0.032 0.000 0.975 81 Y HN 0.069 7.712 8.280 -0.958 0.062 0.498 82 D N -1.940 118.512 120.400 0.087 0.000 2.160 82 D HA -0.411 4.248 4.640 0.031 0.000 0.189 82 D C 2.129 178.392 176.300 -0.063 0.000 1.003 82 D CA 4.120 58.125 54.000 0.007 0.000 0.846 82 D CB -0.781 40.012 40.800 -0.013 0.000 0.949 82 D HN 0.534 8.983 8.370 0.132 0.000 0.446 83 K N -0.442 119.853 120.400 -0.175 0.000 2.007 83 K HA -0.238 3.984 4.320 -0.163 0.000 0.206 83 K C 2.158 178.657 176.600 -0.169 0.000 1.047 83 K CA 2.934 59.065 56.287 -0.261 0.000 0.937 83 K CB -0.063 32.067 32.500 -0.617 0.000 0.718 83 K HN -0.364 7.757 8.250 -0.214 0.000 0.438 84 A N 0.274 123.006 122.820 -0.146 0.000 1.929 84 A HA -0.483 3.903 4.320 0.110 0.000 0.221 84 A C 1.622 179.219 177.584 0.021 0.000 1.211 84 A CA 3.521 55.573 52.037 0.025 0.000 0.657 84 A CB -1.088 17.953 19.000 0.068 0.000 0.827 84 A HN 0.415 8.424 8.150 -0.235 0.000 0.462 85 E N -1.942 118.264 120.200 0.010 0.000 2.033 85 E HA -0.433 3.922 4.350 0.008 0.000 0.199 85 E C 2.343 178.937 176.600 -0.010 0.000 1.011 85 E CA 3.588 59.990 56.400 0.003 0.000 0.815 85 E CB -0.764 28.937 29.700 0.002 0.000 0.755 85 E HN 0.099 8.466 8.360 0.013 0.001 0.451 86 T N 2.307 116.848 114.554 -0.021 0.000 2.607 86 T HA -0.408 3.925 4.350 -0.030 0.000 0.267 86 T C 2.212 176.900 174.700 -0.019 0.000 1.049 86 T CA 4.375 66.460 62.100 -0.026 0.000 1.162 86 T CB -0.433 68.416 68.868 -0.031 0.000 0.863 86 T HN -0.660 7.563 8.240 -0.029 0.000 0.424 87 E N 0.665 120.871 120.200 0.011 0.000 2.086 87 E HA -0.500 3.887 4.350 0.061 0.000 0.205 87 E C 2.506 179.116 176.600 0.017 0.000 1.027 87 E CA 3.071 59.502 56.400 0.052 0.000 0.830 87 E CB -0.565 29.207 29.700 0.119 0.000 0.751 87 E HN -0.446 7.919 8.360 0.007 0.000 0.456 88 A N -1.417 121.410 122.820 0.012 0.000 1.884 88 A HA -0.453 3.870 4.320 0.006 0.000 0.219 88 A C 1.881 179.447 177.584 -0.030 0.000 1.197 88 A CA 3.363 55.399 52.037 -0.003 0.000 0.637 88 A CB -1.007 17.992 19.000 -0.002 0.000 0.827 88 A HN 0.018 8.180 8.150 0.020 0.000 0.450 89 S N -1.700 113.975 115.700 -0.042 0.000 2.372 89 S HA -0.405 4.036 4.470 -0.050 0.000 0.227 89 S C 2.206 176.746 174.600 -0.100 0.000 1.044 89 S CA 3.565 61.729 58.200 -0.060 0.000 1.050 89 S CB -0.440 62.727 63.200 -0.055 0.000 0.901 89 S HN -0.590 7.701 8.310 -0.032 0.000 0.447 90 K N -0.303 120.003 120.400 -0.158 0.000 2.160 90 K HA -0.341 3.990 4.320 -0.281 -0.180 0.206 90 K C 2.106 178.527 176.600 -0.298 0.000 1.047 90 K CA 2.984 59.071 56.287 -0.334 0.000 0.930 90 K CB -0.217 31.907 32.500 -0.626 0.000 0.720 90 K HN -0.516 7.578 8.250 -0.125 0.081 0.450 91 A N -3.186 119.558 122.820 -0.127 0.000 2.072 91 A HA -0.095 4.236 4.320 0.018 0.000 0.216 91 A C 1.430 178.997 177.584 -0.029 0.000 1.156 91 A CA 2.176 54.203 52.037 -0.017 0.000 0.701 91 A CB -0.368 18.656 19.000 0.040 0.000 0.816 91 A HN -0.242 7.717 8.150 -0.091 0.137 0.458 92 I N -1.414 119.127 120.570 -0.047 0.000 2.480 92 I HA -0.453 3.700 4.170 -0.029 0.000 0.251 92 I C 1.419 177.511 176.117 -0.042 0.000 1.124 92 I CA 3.077 64.353 61.300 -0.039 0.000 1.444 92 I CB 0.327 38.304 38.000 -0.040 0.000 1.098 92 I HN -0.320 7.674 8.210 -0.062 0.179 0.428 93 E N -0.709 119.457 120.200 -0.058 0.000 2.072 93 E HA -0.338 3.987 4.350 -0.042 0.000 0.191 93 E C 1.701 178.277 176.600 -0.040 0.000 0.985 93 E CA 2.320 58.688 56.400 -0.052 0.000 0.801 93 E CB -0.460 29.199 29.700 -0.068 0.000 0.750 93 E HN 0.040 8.354 8.360 -0.076 0.000 0.452 94 K N -1.451 118.924 120.400 -0.043 0.000 2.015 94 K HA -0.277 4.034 4.320 -0.015 0.000 0.216 94 K C 1.067 177.662 176.600 -0.008 0.000 1.052 94 K CA 2.486 58.763 56.287 -0.016 0.000 0.937 94 K CB 0.018 32.524 32.500 0.009 0.000 0.719 94 K HN -0.660 7.551 8.250 -0.064 0.000 0.446 95 D N -5.525 114.870 120.400 -0.009 0.000 3.154 95 D HA 0.007 4.644 4.640 -0.005 0.000 0.278 95 D C 0.433 176.725 176.300 -0.013 0.000 1.460 95 D CA 0.079 54.074 54.000 -0.007 0.000 1.114 95 D CB 2.158 42.957 40.800 -0.002 0.000 1.151 95 D HN -0.578 7.785 8.370 -0.011 0.000 0.376 96 G N -1.509 107.281 108.800 -0.017 0.000 2.699 96 G HA2 -0.109 3.990 3.960 -0.026 0.000 0.198 96 G HA3 -0.109 3.839 3.960 -0.020 0.000 0.198 96 G C 0.249 175.135 174.900 -0.024 0.000 1.033 96 G CA -0.048 45.039 45.100 -0.022 0.000 0.728 96 G HN -0.301 7.980 8.290 -0.015 0.000 0.484 97 G N 0.388 109.177 108.800 -0.018 0.000 3.383 97 G HA2 0.092 4.036 3.960 -0.027 0.000 0.251 97 G HA3 0.092 4.045 3.960 -0.013 0.000 0.251 97 G C -0.565 174.325 174.900 -0.017 0.000 1.203 97 G CA -0.747 44.342 45.100 -0.019 0.000 0.852 97 G HN -0.614 7.886 8.290 -0.013 -0.218 0.531 98 D N 2.205 122.595 120.400 -0.018 0.000 2.517 98 D HA 0.133 4.771 4.640 -0.002 0.000 0.220 98 D C 0.618 176.907 176.300 -0.019 0.000 1.158 98 D CA 0.173 54.167 54.000 -0.011 0.000 0.992 98 D CB -0.867 39.928 40.800 -0.007 0.000 1.058 98 D HN -0.345 7.909 8.370 -0.020 0.104 0.516 99 V N 0.484 120.381 119.914 -0.027 0.000 2.867 99 V HA -0.308 3.746 4.120 -0.111 0.000 0.260 99 V C 0.795 176.893 176.094 0.007 0.000 1.099 99 V CA 2.340 64.597 62.300 -0.072 0.000 1.122 99 V CB -0.317 31.425 31.823 -0.135 0.000 0.708 99 V HN -0.608 7.541 8.190 -0.017 0.031 0.490 100 K N 0.686 121.117 120.400 0.051 0.000 1.991 100 K HA -0.384 4.033 4.320 0.162 0.000 0.212 100 K C 1.781 178.434 176.600 0.088 0.000 1.049 100 K CA 3.392 59.736 56.287 0.095 0.000 0.932 100 K CB -1.092 31.437 32.500 0.049 0.000 0.717 100 K HN 0.048 8.267 8.250 0.033 0.050 0.441 101 A N -1.803 121.038 122.820 0.034 0.000 2.019 101 A HA -0.184 4.149 4.320 0.021 0.000 0.219 101 A C 2.204 179.801 177.584 0.021 0.000 1.164 101 A CA 2.557 54.606 52.037 0.020 0.000 0.644 101 A CB -0.918 18.082 19.000 0.000 0.000 0.805 101 A HN -0.449 7.712 8.150 0.018 0.000 0.449 102 L N -1.199 120.033 121.223 0.014 0.000 2.005 102 L HA -0.401 3.929 4.340 -0.018 0.000 0.207 102 L C 1.532 178.429 176.870 0.044 0.000 1.072 102 L CA 3.263 58.098 54.840 -0.007 0.000 0.744 102 L CB -0.132 41.885 42.059 -0.070 0.000 0.895 102 L HN -0.737 7.362 8.230 0.009 0.136 0.433 103 Y N -1.126 119.149 120.300 -0.043 0.000 2.333 103 Y HA -0.363 4.202 4.550 0.026 0.000 0.290 103 Y C 2.103 178.041 175.900 0.064 0.000 1.144 103 Y CA 2.736 60.865 58.100 0.049 0.000 1.228 103 Y CB -0.035 38.554 38.460 0.216 0.000 0.985 103 Y HN 0.199 8.584 8.280 0.175 0.000 0.542 104 R N -1.959 118.552 120.500 0.018 0.000 2.100 104 R HA -0.280 3.979 4.340 -0.135 0.000 0.220 104 R C 1.949 178.224 176.300 -0.042 0.000 1.091 104 R CA 3.198 59.270 56.100 -0.047 0.000 0.986 104 R CB 0.037 30.349 30.300 0.020 0.000 0.888 104 R HN -0.597 7.614 8.270 0.104 0.121 0.444 105 R N 0.672 121.162 120.500 -0.018 0.000 2.080 105 R HA -0.457 3.881 4.340 -0.002 0.000 0.236 105 R C 1.942 178.223 176.300 -0.032 0.000 1.137 105 R CA 3.966 60.057 56.100 -0.016 0.000 0.943 105 R CB -0.127 30.163 30.300 -0.015 0.000 0.846 105 R HN 0.350 8.431 8.270 -0.002 0.188 0.431 106 S N -0.830 114.840 115.700 -0.050 0.000 2.365 106 S HA -0.418 4.026 4.470 -0.043 0.000 0.225 106 S C 1.930 176.482 174.600 -0.080 0.000 1.039 106 S CA 3.551 61.716 58.200 -0.059 0.000 1.033 106 S CB -0.523 62.645 63.200 -0.053 0.000 0.887 106 S HN -0.236 8.047 8.310 -0.045 0.000 0.447 107 Q N 1.163 120.891 119.800 -0.120 0.000 2.133 107 Q HA -0.322 4.092 4.340 -0.130 -0.152 0.208 107 Q C 2.506 178.461 176.000 -0.076 0.000 0.991 107 Q CA 2.814 58.548 55.803 -0.115 0.000 0.867 107 Q CB -0.695 27.969 28.738 -0.124 0.000 0.911 107 Q HN -0.347 7.827 8.270 -0.160 0.000 0.417 108 A N -0.851 121.964 122.820 -0.008 0.000 1.855 108 A HA -0.228 4.152 4.320 0.100 0.000 0.215 108 A C 2.218 179.778 177.584 -0.040 0.000 1.191 108 A CA 2.629 54.693 52.037 0.045 0.000 0.613 108 A CB -0.878 18.184 19.000 0.104 0.000 0.829 108 A HN -0.719 7.334 8.150 -0.007 0.093 0.442 109 L N -1.579 119.622 121.223 -0.037 0.000 1.990 109 L HA -0.608 3.712 4.340 -0.033 0.000 0.213 109 L C 2.293 179.119 176.870 -0.074 0.000 1.072 109 L CA 3.370 58.183 54.840 -0.045 0.000 0.755 109 L CB -0.447 41.590 42.059 -0.037 0.000 0.889 109 L HN -0.044 8.169 8.230 -0.028 0.000 0.432 110 E N -2.627 117.521 120.200 -0.087 0.000 2.169 110 E HA -0.494 3.811 4.350 -0.074 0.000 0.202 110 E C 2.459 178.978 176.600 -0.136 0.000 1.016 110 E CA 3.131 59.471 56.400 -0.099 0.000 0.817 110 E CB -0.528 29.110 29.700 -0.103 0.000 0.736 110 E HN 0.046 8.358 8.360 -0.080 0.000 0.462 111 K N -2.380 117.895 120.400 -0.208 0.000 2.116 111 K HA -0.198 3.972 4.320 -0.251 0.000 0.203 111 K C 1.716 178.223 176.600 -0.155 0.000 1.052 111 K CA 1.745 57.864 56.287 -0.279 0.000 0.952 111 K CB -0.178 31.943 32.500 -0.633 0.000 0.729 111 K HN -0.477 7.514 8.250 -0.214 0.130 0.446 112 L N -4.383 116.780 121.223 -0.101 0.000 2.265 112 L HA -0.275 4.045 4.340 -0.033 0.000 0.215 112 L C 1.115 177.959 176.870 -0.044 0.000 1.117 112 L CA 0.964 55.776 54.840 -0.047 0.000 0.782 112 L CB 0.177 42.221 42.059 -0.024 0.000 0.914 112 L HN -0.584 7.488 8.230 -0.105 0.095 0.441 113 G N -3.748 105.019 108.800 -0.055 0.000 2.211 113 G HA2 -0.268 3.664 3.960 -0.048 0.000 0.201 113 G HA3 -0.268 3.672 3.960 -0.035 0.000 0.201 113 G C -0.566 174.313 174.900 -0.035 0.000 0.997 113 G CA -0.471 44.604 45.100 -0.043 0.000 0.652 113 G HN -0.081 8.027 8.290 -0.070 0.139 0.500 114 R N 1.938 122.417 120.500 -0.035 0.000 2.419 114 R HA 0.127 4.452 4.340 -0.025 0.000 0.305 114 R C -0.436 175.845 176.300 -0.031 0.000 1.242 114 R CA -0.738 55.345 56.100 -0.029 0.000 1.105 114 R CB -1.062 29.223 30.300 -0.025 0.000 1.116 114 R HN -0.615 7.571 8.270 -0.039 0.060 0.523 115 L N 4.637 125.843 121.223 -0.028 0.000 2.034 115 L HA -0.291 4.031 4.340 -0.030 0.000 0.203 115 L C 1.130 177.989 176.870 -0.019 0.000 1.074 115 L CA 2.909 57.734 54.840 -0.025 0.000 0.748 115 L CB -0.024 42.022 42.059 -0.022 0.000 0.905 115 L HN -0.419 7.796 8.230 -0.025 0.000 0.439 116 D N -1.956 118.434 120.400 -0.016 0.000 2.191 116 D HA -0.457 4.177 4.640 -0.010 0.000 0.190 116 D C 2.296 178.587 176.300 -0.014 0.000 1.007 116 D CA 3.887 57.879 54.000 -0.013 0.000 0.865 116 D CB -0.932 39.861 40.800 -0.012 0.000 0.929 116 D HN 0.331 8.691 8.370 -0.016 0.000 0.447 117 Q N -1.802 117.988 119.800 -0.018 0.000 2.020 117 Q HA -0.253 4.076 4.340 -0.018 0.000 0.202 117 Q C 2.007 177.995 176.000 -0.020 0.000 0.982 117 Q CA 2.545 58.337 55.803 -0.019 0.000 0.838 117 Q CB -0.585 28.140 28.738 -0.021 0.000 0.899 117 Q HN 0.127 8.381 8.270 -0.019 0.004 0.423 118 A N -0.133 122.673 122.820 -0.022 0.000 1.958 118 A HA -0.294 4.010 4.320 -0.027 0.000 0.221 118 A C 2.276 179.853 177.584 -0.012 0.000 1.178 118 A CA 2.965 54.988 52.037 -0.023 0.000 0.642 118 A CB -0.868 18.114 19.000 -0.029 0.000 0.816 118 A HN -0.682 7.392 8.150 -0.024 0.061 0.453 119 V N -1.437 118.473 119.914 -0.008 0.000 2.379 119 V HA -0.444 3.683 4.120 0.011 0.000 0.245 119 V C 1.707 177.797 176.094 -0.008 0.000 1.044 119 V CA 4.681 66.981 62.300 0.000 0.000 1.036 119 V CB -0.521 31.302 31.823 0.001 0.000 0.664 119 V HN -0.341 7.728 8.190 -0.011 0.115 0.453 120 L N -0.066 121.148 121.223 -0.014 0.000 1.990 120 L HA -0.522 3.807 4.340 -0.018 0.000 0.213 120 L C 2.232 179.084 176.870 -0.031 0.000 1.072 120 L CA 3.562 58.389 54.840 -0.020 0.000 0.755 120 L CB -0.563 41.484 42.059 -0.020 0.000 0.889 120 L HN -0.832 7.312 8.230 -0.014 0.078 0.432 121 D N -1.590 118.790 120.400 -0.033 0.000 2.106 121 D HA -0.321 4.288 4.640 -0.051 0.000 0.191 121 D C 2.909 179.167 176.300 -0.071 0.000 0.997 121 D CA 3.344 57.316 54.000 -0.047 0.000 0.834 121 D CB -0.267 40.511 40.800 -0.037 0.000 0.956 121 D HN -0.515 7.839 8.370 -0.027 0.000 0.448 122 L N -0.521 120.675 121.223 -0.046 0.000 1.989 122 L HA -0.415 3.859 4.340 -0.110 0.000 0.211 122 L C 2.448 179.262 176.870 -0.093 0.000 1.071 122 L CA 2.795 57.601 54.840 -0.056 0.000 0.749 122 L CB -0.176 41.908 42.059 0.041 0.000 0.890 122 L HN -0.692 7.525 8.230 -0.022 0.000 0.431 123 Q N -3.556 116.218 119.800 -0.043 0.000 2.242 123 Q HA -0.447 3.884 4.340 -0.014 0.000 0.211 123 Q C 2.788 178.748 176.000 -0.066 0.000 0.992 123 Q CA 3.225 59.007 55.803 -0.035 0.000 0.889 123 Q CB -0.432 28.293 28.738 -0.021 0.000 0.913 123 Q HN 0.217 8.471 8.270 -0.025 0.000 0.422 124 R N -1.807 118.635 120.500 -0.097 0.000 2.090 124 R HA -0.186 4.109 4.340 -0.076 0.000 0.228 124 R C 1.950 178.139 176.300 -0.185 0.000 1.110 124 R CA 2.708 58.742 56.100 -0.110 0.000 0.973 124 R CB -0.243 29.998 30.300 -0.098 0.000 0.869 124 R HN -0.440 7.634 8.270 -0.093 0.141 0.440 125 C N -0.526 118.565 119.300 -0.349 0.000 2.403 125 C HA -0.387 3.719 4.460 -0.591 0.000 0.279 125 C C 1.940 176.679 174.990 -0.419 0.000 1.269 125 C CA 4.530 63.105 59.018 -0.739 0.000 1.774 125 C CB -0.627 26.086 27.740 -1.712 0.000 1.993 125 C HN 0.111 8.047 8.230 -0.314 0.106 0.496 126 V N -0.352 119.469 119.914 -0.155 0.000 2.427 126 V HA -0.469 3.785 4.120 0.225 0.000 0.248 126 V C 1.462 177.579 176.094 0.038 0.000 1.051 126 V CA 4.008 66.345 62.300 0.061 0.000 1.048 126 V CB -0.330 31.529 31.823 0.060 0.000 0.666 126 V HN -0.462 7.601 8.190 -0.176 0.021 0.456 127 S N -1.071 114.621 115.700 -0.014 0.000 2.344 127 S HA -0.326 4.148 4.470 0.006 0.000 0.217 127 S C 1.857 176.460 174.600 0.005 0.000 1.033 127 S CA 2.981 61.178 58.200 -0.006 0.000 1.017 127 S CB 0.035 63.221 63.200 -0.023 0.000 0.941 127 S HN -0.662 7.518 8.310 -0.049 0.100 0.430 128 L N -0.468 120.748 121.223 -0.012 0.000 1.971 128 L HA -0.254 4.089 4.340 0.004 0.000 0.215 128 L C 1.216 178.115 176.870 0.048 0.000 1.072 128 L CA 2.253 57.097 54.840 0.007 0.000 0.758 128 L CB -0.032 42.020 42.059 -0.012 0.000 0.889 128 L HN -0.755 7.448 8.230 -0.046 0.000 0.433 129 E N -4.202 116.060 120.200 0.103 0.000 2.267 129 E HA 0.445 4.847 4.350 0.086 0.000 0.241 129 E C -1.539 175.140 176.600 0.132 0.000 0.950 129 E CA -3.335 53.150 56.400 0.140 0.000 0.776 129 E CB 0.053 29.901 29.700 0.246 0.000 1.207 129 E HN -0.555 7.866 8.360 0.101 0.000 0.436 130 P HA -0.016 4.568 4.420 0.066 -0.125 0.239 130 P C -0.414 176.910 177.300 0.039 0.000 1.184 130 P CA 0.989 64.122 63.100 0.055 0.000 0.760 130 P CB 0.439 32.159 31.700 0.033 0.000 0.884 131 K N -2.792 117.626 120.400 0.030 0.000 2.306 131 K HA -0.027 4.292 4.320 -0.002 0.000 0.200 131 K C -0.676 175.901 176.600 -0.039 0.000 1.083 131 K CA -0.322 55.963 56.287 -0.003 0.000 0.959 131 K CB 0.202 32.696 32.500 -0.010 0.000 0.994 131 K HN -0.202 7.978 8.250 0.042 0.096 0.492 132 N N 0.236 118.898 118.700 -0.063 0.000 2.394 132 N HA -0.164 4.432 4.740 -0.240 0.000 0.282 132 N C 0.531 175.889 175.510 -0.253 0.000 1.351 132 N CA 0.604 53.512 53.050 -0.238 0.000 0.936 132 N CB -0.738 37.495 38.487 -0.423 0.000 1.274 132 N HN -0.117 8.257 8.380 -0.010 0.000 0.489 133 K N 4.981 125.257 120.400 -0.206 0.000 2.155 133 K HA -0.297 3.984 4.320 -0.064 0.000 0.203 133 K C 1.082 177.567 176.600 -0.192 0.000 1.052 133 K CA 2.831 59.038 56.287 -0.133 0.000 0.948 133 K CB -0.034 32.414 32.500 -0.086 0.000 0.728 133 K HN -0.020 8.117 8.250 -0.188 0.000 0.448 134 V N -2.732 116.966 119.914 -0.360 0.000 2.418 134 V HA -0.389 3.617 4.120 -0.190 0.000 0.258 134 V C 1.667 177.617 176.094 -0.239 0.000 1.088 134 V CA 3.514 65.583 62.300 -0.385 0.000 1.091 134 V CB -1.024 30.397 31.823 -0.670 0.000 0.669 134 V HN 0.134 8.090 8.190 -0.390 0.000 0.461 135 F N -2.329 117.565 119.950 -0.093 0.000 2.147 135 F HA -0.153 4.395 4.527 0.034 0.000 0.291 135 F C 1.937 177.748 175.800 0.019 0.000 1.093 135 F CA 2.074 60.061 58.000 -0.022 0.000 1.263 135 F CB -1.208 37.768 39.000 -0.041 0.000 1.036 135 F HN -0.890 7.024 8.300 -0.576 0.040 0.481 136 Q N -1.883 118.022 119.800 0.175 0.000 2.268 136 Q HA -0.386 4.021 4.340 0.112 0.000 0.210 136 Q C 2.531 178.581 176.000 0.083 0.000 0.988 136 Q CA 3.287 59.152 55.803 0.104 0.000 0.883 136 Q CB -0.412 28.360 28.738 0.057 0.000 0.911 136 Q HN -0.113 8.183 8.270 0.143 0.060 0.430 137 E N -2.009 118.239 120.200 0.080 0.000 2.110 137 E HA -0.035 4.348 4.350 0.056 0.000 0.193 137 E C 1.838 178.501 176.600 0.105 0.000 0.950 137 E CA 1.436 57.878 56.400 0.070 0.000 0.840 137 E CB -0.130 29.597 29.700 0.045 0.000 0.809 137 E HN -0.313 8.043 8.360 0.074 0.048 0.465 138 A N 0.868 123.788 122.820 0.167 0.000 2.054 138 A HA -0.317 4.107 4.320 0.173 0.000 0.223 138 A C 2.038 179.711 177.584 0.149 0.000 1.169 138 A CA 3.001 55.167 52.037 0.215 0.000 0.655 138 A CB -0.888 18.379 19.000 0.446 0.000 0.812 138 A HN -0.223 8.031 8.150 0.173 0.000 0.462 139 L N -1.981 119.323 121.223 0.135 0.000 1.988 139 L HA -0.253 4.136 4.340 0.082 0.000 0.207 139 L C 1.858 178.763 176.870 0.057 0.000 1.071 139 L CA 3.250 58.142 54.840 0.088 0.000 0.744 139 L CB -1.107 40.999 42.059 0.080 0.000 0.893 139 L HN -0.133 8.145 8.230 0.153 0.044 0.433 140 R N -2.955 117.577 120.500 0.053 0.000 2.241 140 R HA -0.335 4.023 4.340 0.029 0.000 0.224 140 R C 2.717 179.036 176.300 0.032 0.000 1.101 140 R CA 3.046 59.168 56.100 0.036 0.000 0.995 140 R CB -0.969 29.351 30.300 0.033 0.000 0.870 140 R HN -0.273 8.034 8.270 0.062 0.000 0.463 141 N N -0.774 117.951 118.700 0.043 0.000 2.244 141 N HA -0.199 4.558 4.740 0.028 0.000 0.183 141 N C 1.232 176.754 175.510 0.020 0.000 1.016 141 N CA 2.705 55.776 53.050 0.034 0.000 0.866 141 N CB 0.024 38.540 38.487 0.049 0.000 0.980 141 N HN -0.178 8.082 8.380 0.058 0.155 0.430 142 I N -8.831 111.751 120.570 0.020 0.000 3.939 142 I HA 0.051 4.219 4.170 -0.004 0.000 0.313 142 I C 0.929 177.048 176.117 0.004 0.000 1.274 142 I CA 0.666 61.969 61.300 0.005 0.000 1.301 142 I CB 0.752 38.752 38.000 -0.001 0.000 1.105 142 I HN -0.594 7.512 8.210 0.032 0.123 0.427 143 S N 0.307 116.014 115.700 0.012 0.000 2.406 143 S HA -0.203 4.269 4.470 0.005 0.000 0.228 143 S C 0.886 175.489 174.600 0.006 0.000 1.020 143 S CA 2.290 60.495 58.200 0.009 0.000 0.965 143 S CB 0.636 63.844 63.200 0.014 0.000 0.798 143 S HN 0.188 8.429 8.310 0.020 0.080 0.488 144 G N 0.970 109.775 108.800 0.007 0.000 2.581 144 G HA2 -0.302 3.662 3.960 0.006 0.000 0.289 144 G HA3 -0.302 3.659 3.960 0.001 0.000 0.289 144 G C -2.588 172.315 174.900 0.005 0.000 1.303 144 G CA -0.644 44.459 45.100 0.005 0.000 0.931 144 G HN -0.670 7.605 8.290 0.011 0.021 0.555 145 P HA 0.055 4.478 4.420 0.004 0.000 0.272 145 P C -1.373 175.928 177.300 0.002 0.000 1.240 145 P CA -0.603 62.498 63.100 0.002 0.000 0.791 145 P CB 0.719 32.420 31.700 0.001 0.000 0.978 146 S N 0.406 116.107 115.700 0.002 0.000 2.480 146 S HA 0.070 4.540 4.470 0.001 0.000 0.286 146 S C -0.523 174.077 174.600 -0.000 0.000 1.180 146 S CA -0.292 57.908 58.200 0.001 0.000 1.075 146 S CB 0.488 63.689 63.200 0.002 0.000 0.996 146 S HN 0.035 8.346 8.310 0.002 0.000 0.487 147 S N 3.050 118.749 115.700 -0.001 0.000 2.667 147 S HA 0.415 4.885 4.470 -0.001 0.000 0.292 147 S C -0.407 174.192 174.600 -0.002 0.000 1.126 147 S CA -0.196 58.003 58.200 -0.002 0.000 0.881 147 S CB 1.321 64.519 63.200 -0.002 0.000 1.132 147 S HN 0.276 8.585 8.310 -0.001 0.000 0.492 148 G N 0.000 108.799 108.800 -0.002 0.000 5.446 148 G HA2 0.000 nan 3.960 nan 0.000 0.244 148 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 148 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 148 G HN 0.000 8.289 8.290 -0.002 0.000 0.925