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 2jwn_5_B DATA FIRST_RESID 1 DATA SEQUENCE AIAPCMQTTH SKMTAGAYTE GPPQPLSAEE KKEIDKRSVY VGNVDYGSTA DATA SEQUENCE QDLEAHFSSC GSINRITILC DKFSGHPKGY AYIEFAERNS VDAAVAMDET DATA SEQUENCE VFRGRTIKVL PKRTNMPGIS STDR 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 A HA 0.000 4.324 4.320 0.007 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 I N 2.549 123.124 120.570 0.007 0.000 2.382 2 I HA 0.261 4.435 4.170 0.007 0.000 0.285 2 I C -0.958 175.164 176.117 0.008 0.000 1.007 2 I CA -0.071 61.233 61.300 0.007 0.000 1.142 2 I CB 0.009 38.013 38.000 0.007 0.000 1.289 2 I HN 0.323 8.538 8.210 0.008 0.000 0.453 3 A N 8.803 131.628 122.820 0.008 0.000 2.586 3 A HA 0.412 4.737 4.320 0.009 0.000 0.320 3 A C -2.145 175.444 177.584 0.008 0.000 1.281 3 A CA -0.772 51.270 52.037 0.009 0.000 0.775 3 A CB 0.084 19.090 19.000 0.009 0.000 1.122 3 A HN 0.245 8.400 8.150 0.007 0.000 0.470 4 P HA 0.413 4.837 4.420 0.007 0.000 0.332 4 P C -1.360 175.944 177.300 0.008 0.000 1.298 4 P CA -1.382 61.722 63.100 0.007 0.000 0.755 4 P CB 1.264 32.968 31.700 0.007 0.000 1.465 5 C N 0.806 120.110 119.300 0.007 0.000 2.520 5 C HA -0.005 4.460 4.460 0.007 0.000 0.369 5 C C -0.051 174.944 174.990 0.008 0.000 1.244 5 C CA -0.294 58.728 59.018 0.007 0.000 1.677 5 C CB -0.450 27.294 27.740 0.006 0.000 2.324 5 C HN 0.006 8.240 8.230 0.007 0.000 0.557 6 M N 8.995 128.600 119.600 0.009 0.000 2.557 6 M HA -0.011 4.476 4.480 0.012 0.000 0.328 6 M C -0.718 175.588 176.300 0.010 0.000 1.423 6 M CA 0.616 55.922 55.300 0.010 0.000 1.418 6 M CB -1.331 31.275 32.600 0.010 0.000 1.381 6 M HN 0.419 8.714 8.290 0.008 0.000 0.467 7 Q N 0.199 120.006 119.800 0.012 0.000 2.246 7 Q HA 0.253 4.600 4.340 0.011 0.000 0.222 7 Q C 0.388 176.399 176.000 0.018 0.000 0.851 7 Q CA -0.660 55.150 55.803 0.013 0.000 0.945 7 Q CB 1.498 30.242 28.738 0.011 0.000 1.122 7 Q HN -0.149 8.128 8.270 0.012 0.000 0.508 8 T N 4.316 118.883 114.554 0.022 0.000 2.992 8 T HA 0.124 4.495 4.350 0.035 0.000 0.299 8 T C -0.659 174.068 174.700 0.045 0.000 1.027 8 T CA 1.277 63.397 62.100 0.033 0.000 1.001 8 T CB -0.894 67.992 68.868 0.031 0.000 1.005 8 T HN -0.216 7.982 8.240 0.019 0.053 0.599 9 T N 6.702 121.288 114.554 0.053 0.000 3.041 9 T HA 0.146 4.531 4.350 0.059 0.000 0.321 9 T C -1.444 173.310 174.700 0.090 0.000 1.184 9 T CA -0.254 61.875 62.100 0.048 0.000 1.050 9 T CB 1.925 70.793 68.868 -0.000 0.000 1.159 9 T HN -0.034 8.236 8.240 0.051 0.000 0.469 10 H N 3.587 122.656 119.070 -0.002 0.000 2.661 10 H HA 0.363 4.918 4.556 -0.002 0.000 0.290 10 H C -0.436 174.890 175.328 -0.002 0.000 1.082 10 H CA -1.425 54.621 56.048 -0.003 0.000 1.234 10 H CB -0.589 29.170 29.762 -0.004 0.000 1.387 10 H HN 0.312 8.582 8.280 -0.016 0.000 0.476 11 S N 5.016 120.724 115.700 0.015 0.000 2.632 11 S HA -0.006 4.421 4.470 -0.072 0.000 0.267 11 S C 0.489 175.093 174.600 0.007 0.000 1.276 11 S CA -0.104 58.083 58.200 -0.022 0.000 0.998 11 S CB 1.029 64.224 63.200 -0.010 0.000 0.953 11 S HN 0.468 8.807 8.310 0.049 0.000 0.547 12 K N 2.225 122.621 120.400 -0.007 0.000 2.290 12 K HA 0.203 4.539 4.320 0.027 0.000 0.250 12 K C -0.798 175.805 176.600 0.006 0.000 1.092 12 K CA -0.757 55.535 56.287 0.009 0.000 1.006 12 K CB -1.310 31.192 32.500 0.004 0.000 1.549 12 K HN 0.380 8.617 8.250 -0.022 0.000 0.436 13 M N 4.155 123.762 119.600 0.011 0.000 2.277 13 M HA 0.157 4.637 4.480 0.000 0.000 0.350 13 M C 1.071 177.374 176.300 0.005 0.000 1.180 13 M CA 1.024 56.327 55.300 0.005 0.000 1.103 13 M CB 0.680 33.284 32.600 0.007 0.000 1.577 13 M HN 0.348 8.650 8.290 0.020 0.000 0.459 14 T N 2.515 117.069 114.554 -0.000 0.000 10.376 14 T HA -0.395 3.952 4.350 -0.004 0.000 0.366 14 T C -0.416 174.283 174.700 -0.001 0.000 1.790 14 T CA 2.322 64.422 62.100 -0.001 0.000 2.837 14 T CB -1.396 67.472 68.868 0.000 0.000 2.485 14 T HN 0.636 8.874 8.240 -0.003 0.000 0.947 15 A N 0.966 123.787 122.820 0.002 0.000 1.835 15 A HA -0.022 4.299 4.320 0.002 0.000 0.213 15 A C -0.169 177.416 177.584 0.002 0.000 1.210 15 A CA 0.993 53.032 52.037 0.004 0.000 0.605 15 A CB 0.837 19.843 19.000 0.009 0.000 0.860 15 A HN 0.008 8.011 8.150 0.005 0.149 0.447 16 G N -2.452 106.348 108.800 0.001 0.000 2.549 16 G HA2 -0.215 3.737 3.960 -0.013 0.000 0.404 16 G HA3 -0.215 3.739 3.960 -0.009 0.000 0.404 16 G C -1.326 173.577 174.900 0.005 0.000 1.292 16 G CA -0.824 44.272 45.100 -0.006 0.000 0.935 16 G HN -0.723 7.568 8.290 0.002 0.000 0.512 17 A N -0.875 121.942 122.820 -0.006 0.000 3.179 17 A HA 0.342 4.696 4.320 0.058 0.000 0.213 17 A C 0.012 177.639 177.584 0.072 0.000 1.752 17 A CA -0.644 51.407 52.037 0.023 0.000 0.857 17 A CB 1.064 20.034 19.000 -0.049 0.000 1.798 17 A HN 0.362 8.493 8.150 -0.031 0.000 0.606 18 Y N -4.575 115.726 120.300 0.001 0.000 2.466 18 Y HA 0.006 4.571 4.550 0.026 0.000 0.272 18 Y C -0.843 175.062 175.900 0.008 0.000 1.169 18 Y CA -0.718 57.393 58.100 0.018 0.000 1.285 18 Y CB 0.059 38.541 38.460 0.037 0.000 1.078 18 Y HN -0.075 8.330 8.280 0.209 0.000 0.523 19 T N 1.189 115.490 114.554 -0.421 0.000 1.309 19 T HA -0.185 3.967 4.350 -0.330 0.000 0.685 19 T C -0.224 174.186 174.700 -0.482 0.000 0.967 19 T CA 0.633 62.513 62.100 -0.366 0.000 3.630 19 T CB -0.167 68.612 68.868 -0.149 0.000 2.070 19 T HN -0.260 7.698 8.240 -0.355 0.069 0.393 20 E N 3.186 123.072 120.200 -0.524 0.000 2.409 20 E HA -0.203 3.961 4.350 -0.310 0.000 0.198 20 E C 0.928 177.439 176.600 -0.148 0.000 1.024 20 E CA 0.977 57.185 56.400 -0.321 0.000 0.861 20 E CB 0.033 29.593 29.700 -0.233 0.000 0.788 20 E HN 0.332 8.378 8.360 -0.522 0.000 0.521 21 G N -1.779 106.939 108.800 -0.137 0.000 2.669 21 G HA2 -0.302 3.615 3.960 -0.072 0.000 0.250 21 G HA3 -0.302 3.624 3.960 -0.058 0.000 0.250 21 G C -1.805 173.060 174.900 -0.059 0.000 1.247 21 G CA -0.475 44.578 45.100 -0.077 0.000 0.958 21 G HN -0.424 7.733 8.290 -0.170 0.031 0.559 22 P HA 0.044 4.446 4.420 -0.029 0.000 0.216 22 P C -1.540 175.740 177.300 -0.033 0.000 1.150 22 P CA 0.538 63.619 63.100 -0.031 0.000 0.837 22 P CB -1.017 30.671 31.700 -0.021 0.000 0.786 23 P HA -0.043 4.361 4.420 -0.027 0.000 0.258 23 P C -1.533 175.742 177.300 -0.041 0.000 1.172 23 P CA 0.452 63.530 63.100 -0.037 0.000 0.762 23 P CB 0.417 32.091 31.700 -0.043 0.000 0.764 24 Q N 3.157 122.939 119.800 -0.031 0.000 2.235 24 Q HA 0.156 4.475 4.340 -0.035 0.000 0.250 24 Q C -1.309 174.674 176.000 -0.029 0.000 0.909 24 Q CA -2.395 53.390 55.803 -0.030 0.000 0.910 24 Q CB -0.086 28.638 28.738 -0.022 0.000 1.223 24 Q HN -0.044 8.211 8.270 -0.025 0.000 0.432 25 P HA -0.159 4.242 4.420 -0.032 0.000 0.256 25 P C -0.473 176.816 177.300 -0.019 0.000 1.173 25 P CA 0.320 63.404 63.100 -0.028 0.000 0.768 25 P CB 0.377 32.061 31.700 -0.027 0.000 0.758 26 L N 3.853 125.066 121.223 -0.016 0.000 2.371 26 L HA -0.108 4.227 4.340 -0.009 0.000 0.234 26 L C 0.800 177.665 176.870 -0.008 0.000 1.230 26 L CA 0.378 55.212 54.840 -0.010 0.000 0.825 26 L CB 0.188 42.243 42.059 -0.007 0.000 1.157 26 L HN 0.025 8.243 8.230 -0.020 0.000 0.565 27 S N -0.345 115.353 115.700 -0.004 0.000 2.562 27 S HA -0.143 4.324 4.470 -0.004 0.000 0.281 27 S C 0.992 175.590 174.600 -0.002 0.000 1.333 27 S CA 0.515 58.713 58.200 -0.003 0.000 1.052 27 S CB 0.782 63.982 63.200 0.000 0.000 0.884 27 S HN 0.138 8.446 8.310 -0.003 0.000 0.506 28 A N 5.951 128.769 122.820 -0.003 0.000 1.908 28 A HA -0.335 3.983 4.320 -0.004 0.000 0.218 28 A C 1.912 179.498 177.584 0.002 0.000 1.181 28 A CA 3.282 55.318 52.037 -0.002 0.000 0.627 28 A CB -0.796 18.203 19.000 -0.002 0.000 0.818 28 A HN 0.907 9.055 8.150 -0.003 0.000 0.445 29 E N -2.498 117.704 120.200 0.003 0.000 2.150 29 E HA -0.231 4.123 4.350 0.007 0.000 0.193 29 E C 2.485 179.091 176.600 0.009 0.000 0.985 29 E CA 2.681 59.085 56.400 0.007 0.000 0.814 29 E CB -0.829 28.875 29.700 0.006 0.000 0.752 29 E HN 0.549 8.904 8.360 0.002 0.006 0.466 30 E N -0.475 119.729 120.200 0.008 0.000 2.106 30 E HA -0.262 4.095 4.350 0.013 0.000 0.192 30 E C 2.222 178.829 176.600 0.012 0.000 0.984 30 E CA 2.965 59.371 56.400 0.010 0.000 0.806 30 E CB -0.689 29.015 29.700 0.007 0.000 0.750 30 E HN 0.419 8.694 8.360 0.005 0.088 0.458 31 K N -0.058 120.347 120.400 0.008 0.000 2.031 31 K HA -0.307 4.019 4.320 0.010 0.000 0.205 31 K C 2.446 179.054 176.600 0.014 0.000 1.049 31 K CA 3.333 59.624 56.287 0.008 0.000 0.939 31 K CB -0.007 32.493 32.500 0.000 0.000 0.717 31 K HN -0.213 7.928 8.250 0.005 0.112 0.438 32 K N -1.098 119.310 120.400 0.013 0.000 2.103 32 K HA -0.267 4.200 4.320 0.017 -0.138 0.207 32 K C 2.991 179.606 176.600 0.024 0.000 1.048 32 K CA 3.140 59.437 56.287 0.016 0.000 0.930 32 K CB -0.362 32.146 32.500 0.013 0.000 0.716 32 K HN 0.216 8.471 8.250 0.009 0.000 0.444 33 E N -1.429 118.786 120.200 0.025 0.000 2.072 33 E HA -0.255 4.114 4.350 0.032 0.000 0.190 33 E C 2.633 179.259 176.600 0.043 0.000 0.982 33 E CA 2.722 59.140 56.400 0.031 0.000 0.803 33 E CB 0.142 29.858 29.700 0.028 0.000 0.755 33 E HN -0.736 7.626 8.360 0.020 0.009 0.453 34 I N -3.978 116.616 120.570 0.040 0.000 2.315 34 I HA -0.345 3.863 4.170 0.062 0.000 0.248 34 I C 1.321 177.475 176.117 0.061 0.000 1.117 34 I CA 3.249 64.579 61.300 0.050 0.000 1.404 34 I CB -0.333 37.690 38.000 0.037 0.000 1.071 34 I HN -0.530 7.698 8.210 0.031 0.000 0.419 35 D N 2.175 122.605 120.400 0.051 0.000 2.123 35 D HA -0.247 4.433 4.640 0.066 0.000 0.196 35 D C 2.896 179.246 176.300 0.083 0.000 0.992 35 D CA 3.783 57.819 54.000 0.061 0.000 0.833 35 D CB -0.622 40.202 40.800 0.041 0.000 0.954 35 D HN 0.446 8.839 8.370 0.038 0.000 0.455 36 K N -3.880 116.561 120.400 0.069 0.000 2.365 36 K HA -0.163 4.372 4.320 0.071 -0.173 0.199 36 K C -0.044 176.610 176.600 0.089 0.000 1.045 36 K CA 1.691 58.020 56.287 0.070 0.000 0.962 36 K CB 0.286 32.815 32.500 0.049 0.000 0.759 36 K HN -0.754 7.507 8.250 0.057 0.023 0.469 37 R N -6.108 114.457 120.500 0.108 0.000 2.552 37 R HA 0.184 4.601 4.340 0.129 0.000 0.314 37 R C -0.993 175.455 176.300 0.247 0.000 1.041 37 R CA -1.447 54.743 56.100 0.150 0.000 1.076 37 R CB -0.246 30.131 30.300 0.128 0.000 1.290 37 R HN -0.682 7.473 8.270 0.099 0.174 0.563 38 S N 0.141 115.964 115.700 0.206 0.000 2.726 38 S HA 0.748 5.468 4.470 0.229 -0.112 0.308 38 S C -1.317 173.408 174.600 0.207 0.000 1.115 38 S CA -1.090 57.236 58.200 0.209 0.000 0.965 38 S CB 3.901 67.202 63.200 0.168 0.000 1.145 38 S HN -0.498 7.739 8.310 0.162 0.171 0.532 39 V N -5.873 114.109 119.914 0.113 0.000 3.159 39 V HA 0.708 5.046 4.120 0.066 -0.178 0.308 39 V C -2.632 173.285 176.094 -0.295 0.000 1.190 39 V CA -2.340 59.962 62.300 0.004 0.000 1.037 39 V CB 3.934 35.785 31.823 0.047 0.000 1.060 39 V HN 0.464 8.574 8.190 0.034 0.101 0.437 40 Y N 2.558 122.540 120.300 -0.530 0.000 2.335 40 Y HA 0.486 4.208 4.550 -1.581 -0.121 0.338 40 Y C -1.978 173.657 175.900 -0.442 0.000 0.977 40 Y CA -2.241 55.324 58.100 -0.892 0.000 1.114 40 Y CB 2.544 40.567 38.460 -0.729 0.000 1.182 40 Y HN 0.869 8.980 8.280 -0.086 0.117 0.463 41 V N 9.424 128.742 119.914 -0.992 0.000 2.357 41 V HA 0.823 4.910 4.120 -0.480 -0.254 0.284 41 V C -1.033 174.536 176.094 -0.875 0.000 1.018 41 V CA -1.757 60.119 62.300 -0.707 0.000 0.841 41 V CB 1.671 33.227 31.823 -0.445 0.000 0.991 41 V HN 1.229 8.718 8.190 -0.971 0.118 0.437 42 G N 4.156 112.531 108.800 -0.709 0.000 2.509 42 G HA2 0.510 4.256 3.960 -0.358 0.000 0.328 42 G HA3 0.510 4.308 3.960 -0.271 0.000 0.328 42 G C -0.927 173.903 174.900 -0.116 0.000 1.194 42 G CA -2.073 42.792 45.100 -0.391 0.000 0.967 42 G HN 0.865 8.733 8.290 -0.505 0.119 0.488 43 N N -2.649 116.049 118.700 -0.002 0.000 2.708 43 N HA -0.468 4.305 4.740 0.055 0.000 0.251 43 N C -0.857 174.677 175.510 0.041 0.000 1.123 43 N CA 0.925 53.994 53.050 0.032 0.000 0.739 43 N CB -0.398 38.106 38.487 0.028 0.000 1.113 43 N HN 0.147 8.555 8.380 0.048 0.000 0.561 44 V N -0.843 119.082 119.914 0.018 0.000 2.557 44 V HA -0.232 3.958 4.120 0.118 0.000 0.301 44 V C -1.413 174.745 176.094 0.107 0.000 1.026 44 V CA 0.612 62.946 62.300 0.057 0.000 1.137 44 V CB 0.877 32.693 31.823 -0.012 0.000 0.917 44 V HN -0.916 7.184 8.190 -0.020 0.078 0.484 45 D N 8.005 128.497 120.400 0.153 0.000 2.455 45 D HA -0.193 4.516 4.640 0.116 0.000 0.241 45 D C 0.502 176.891 176.300 0.147 0.000 1.138 45 D CA 1.391 55.470 54.000 0.130 0.000 0.877 45 D CB 1.250 42.105 40.800 0.092 0.000 1.187 45 D HN 0.277 8.782 8.370 0.225 0.000 0.451 46 Y N 7.206 127.509 120.300 0.006 0.000 2.632 46 Y HA -0.154 4.385 4.550 -0.019 0.000 0.301 46 Y C -0.404 175.495 175.900 -0.003 0.000 1.172 46 Y CA 1.109 59.204 58.100 -0.008 0.000 1.328 46 Y CB -0.112 38.340 38.460 -0.012 0.000 1.016 46 Y HN 0.623 9.047 8.280 0.239 0.000 0.529 47 G N -2.377 106.433 108.800 0.017 0.000 3.159 47 G HA2 0.035 3.932 3.960 -0.105 0.000 0.232 47 G HA3 0.035 4.017 3.960 -0.013 -0.030 0.232 47 G C -1.063 173.817 174.900 -0.034 0.000 1.116 47 G CA -0.538 44.537 45.100 -0.042 0.000 0.767 47 G HN -0.337 8.224 8.290 0.075 -0.227 0.547 48 S N 0.918 116.628 115.700 0.016 0.000 2.584 48 S HA -0.004 4.495 4.470 0.048 0.000 0.273 48 S C -0.212 174.401 174.600 0.021 0.000 1.311 48 S CA 0.271 58.515 58.200 0.074 0.000 1.034 48 S CB 1.269 64.627 63.200 0.263 0.000 0.939 48 S HN -0.297 7.917 8.310 0.040 0.120 0.513 49 T N 1.354 115.929 114.554 0.036 0.000 2.937 49 T HA 0.153 4.481 4.350 -0.037 0.000 0.283 49 T C 0.646 175.360 174.700 0.023 0.000 1.012 49 T CA -2.220 59.881 62.100 0.002 0.000 0.997 49 T CB 1.585 70.452 68.868 -0.002 0.000 1.136 49 T HN -0.435 7.846 8.240 0.069 0.000 0.551 50 A N 0.824 123.644 122.820 -0.000 0.000 1.858 50 A HA -0.206 4.110 4.320 -0.006 0.000 0.216 50 A C 2.295 179.897 177.584 0.030 0.000 1.190 50 A CA 3.455 55.493 52.037 0.001 0.000 0.617 50 A CB -0.713 18.278 19.000 -0.015 0.000 0.827 50 A HN 0.501 8.641 8.150 -0.016 0.000 0.443 51 Q N -2.323 117.496 119.800 0.032 0.000 2.124 51 Q HA -0.355 4.012 4.340 0.046 0.000 0.202 51 Q C 2.401 178.452 176.000 0.086 0.000 0.977 51 Q CA 3.262 59.094 55.803 0.049 0.000 0.850 51 Q CB -0.602 28.157 28.738 0.034 0.000 0.901 51 Q HN 0.334 8.615 8.270 0.018 0.000 0.429 52 D N 0.649 121.108 120.400 0.100 0.000 2.117 52 D HA -0.219 4.509 4.640 0.147 0.000 0.197 52 D C 2.257 178.708 176.300 0.252 0.000 0.987 52 D CA 2.921 57.019 54.000 0.164 0.000 0.829 52 D CB -0.016 40.874 40.800 0.150 0.000 0.961 52 D HN -0.514 7.884 8.370 0.073 0.016 0.460 53 L N -0.740 120.601 121.223 0.197 0.000 2.027 53 L HA -0.389 4.034 4.340 0.137 0.000 0.206 53 L C 2.228 179.251 176.870 0.256 0.000 1.074 53 L CA 3.166 58.114 54.840 0.179 0.000 0.745 53 L CB -0.029 42.071 42.059 0.069 0.000 0.898 53 L HN -0.090 8.226 8.230 0.144 0.000 0.433 54 E N -1.172 119.120 120.200 0.154 0.000 2.051 54 E HA -0.481 3.937 4.350 0.115 0.000 0.192 54 E C 2.268 178.973 176.600 0.175 0.000 0.991 54 E CA 3.010 59.488 56.400 0.130 0.000 0.799 54 E CB -0.033 29.702 29.700 0.058 0.000 0.748 54 E HN 0.301 8.612 8.360 0.100 0.109 0.449 55 A N -2.184 120.729 122.820 0.155 0.000 1.908 55 A HA -0.311 4.074 4.320 0.107 0.000 0.218 55 A C 2.074 179.746 177.584 0.146 0.000 1.181 55 A CA 3.111 55.229 52.037 0.135 0.000 0.627 55 A CB -0.897 18.173 19.000 0.116 0.000 0.818 55 A HN 0.050 8.177 8.150 0.137 0.106 0.445 56 H N -0.624 118.501 119.070 0.091 0.000 2.389 56 H HA -0.261 4.298 4.556 0.004 0.000 0.299 56 H C 1.644 176.893 175.328 -0.132 0.000 1.081 56 H CA 3.323 59.362 56.048 -0.015 0.000 1.345 56 H CB 0.248 29.995 29.762 -0.026 0.000 1.393 56 H HN -0.745 7.615 8.280 0.296 0.098 0.520 57 F N -4.226 115.821 119.950 0.161 0.000 2.512 57 F HA -0.026 4.611 4.527 0.184 0.000 0.296 57 F C 1.843 177.797 175.800 0.256 0.000 1.110 57 F CA 2.423 60.547 58.000 0.207 0.000 1.446 57 F CB 0.290 39.411 39.000 0.201 0.000 1.092 57 F HN -0.261 8.193 8.300 0.408 0.091 0.554 58 S N 0.953 116.833 115.700 0.299 0.000 2.423 58 S HA -0.111 4.738 4.470 0.327 -0.182 0.231 58 S C 2.544 177.219 174.600 0.124 0.000 1.014 58 S CA 1.983 60.320 58.200 0.228 0.000 0.965 58 S CB -0.627 62.661 63.200 0.147 0.000 0.785 58 S HN 0.178 8.478 8.310 0.245 0.157 0.495 59 S N 2.910 118.635 115.700 0.042 0.000 2.442 59 S HA -0.183 4.280 4.470 -0.012 0.000 0.236 59 S C 0.890 175.472 174.600 -0.030 0.000 1.007 59 S CA 3.063 61.246 58.200 -0.027 0.000 0.965 59 S CB -0.096 63.034 63.200 -0.117 0.000 0.773 59 S HN -0.274 8.038 8.310 0.014 0.007 0.504 60 C N -1.128 118.172 119.300 0.000 0.000 2.791 60 C HA 0.263 4.674 4.460 -0.082 0.000 0.270 60 C C -1.108 173.801 174.990 -0.135 0.000 1.257 60 C CA -0.472 58.510 59.018 -0.061 0.000 1.699 60 C CB 0.618 28.334 27.740 -0.041 0.000 1.904 60 C HN -0.357 7.756 8.230 0.071 0.159 0.603 61 G N -2.064 106.732 108.800 -0.007 0.000 2.356 61 G HA2 -0.076 3.868 3.960 -0.026 0.000 0.288 61 G HA3 -0.076 3.759 3.960 -0.209 0.000 0.288 61 G C -2.901 172.117 174.900 0.198 0.000 1.302 61 G CA -0.106 44.987 45.100 -0.012 0.000 0.887 61 G HN -0.567 7.559 8.290 0.069 0.206 0.521 62 S N 1.655 117.485 115.700 0.217 0.000 2.422 62 S HA 0.373 4.953 4.470 0.184 0.000 0.298 62 S C -0.403 174.393 174.600 0.326 0.000 1.118 62 S CA -0.722 57.611 58.200 0.221 0.000 1.083 62 S CB 0.686 63.962 63.200 0.127 0.000 0.971 62 S HN -0.185 8.213 8.310 0.146 0.000 0.478 63 I N 7.300 128.002 120.570 0.219 0.000 2.441 63 I HA -0.209 3.961 4.170 -0.000 0.000 0.287 63 I C -0.662 175.465 176.117 0.016 0.000 1.049 63 I CA 0.777 62.104 61.300 0.044 0.000 1.381 63 I CB 0.567 38.524 38.000 -0.073 0.000 1.409 63 I HN 0.600 8.918 8.210 0.179 0.000 0.523 64 N N 9.803 128.491 118.700 -0.020 0.000 2.333 64 N HA 0.107 4.858 4.740 0.019 0.000 0.183 64 N C -0.624 174.866 175.510 -0.033 0.000 1.030 64 N CA 0.880 53.929 53.050 -0.003 0.000 0.867 64 N CB 2.152 40.651 38.487 0.020 0.000 1.027 64 N HN 0.660 8.881 8.380 -0.080 0.112 0.435 65 R N -2.733 117.721 120.500 -0.077 0.000 2.752 65 R HA 0.266 4.575 4.340 -0.050 0.000 0.271 65 R C -2.519 173.710 176.300 -0.118 0.000 1.026 65 R CA -0.796 55.263 56.100 -0.068 0.000 0.901 65 R CB 3.902 34.181 30.300 -0.036 0.000 1.243 65 R HN 0.151 8.239 8.270 -0.124 0.107 0.463 66 I N -2.881 117.636 120.570 -0.088 0.000 2.752 66 I HA 1.026 5.316 4.170 -0.129 -0.197 0.295 66 I C -1.683 174.403 176.117 -0.051 0.000 1.219 66 I CA -2.397 58.840 61.300 -0.106 0.000 1.030 66 I CB 4.432 42.350 38.000 -0.137 0.000 1.259 66 I HN 0.026 8.202 8.210 -0.057 0.000 0.423 67 T N 1.371 115.908 114.554 -0.029 0.000 2.841 67 T HA 0.426 4.764 4.350 -0.019 0.000 0.283 67 T C -1.285 173.397 174.700 -0.029 0.000 1.000 67 T CA -1.494 60.597 62.100 -0.014 0.000 0.977 67 T CB 2.278 71.140 68.868 -0.009 0.000 0.979 67 T HN 0.919 9.029 8.240 -0.026 0.115 0.446 68 I N 4.134 124.669 120.570 -0.057 0.000 2.439 68 I HA 0.271 4.507 4.170 -0.084 -0.117 0.283 68 I C -0.922 175.117 176.117 -0.131 0.000 1.023 68 I CA -0.756 60.491 61.300 -0.088 0.000 1.100 68 I CB 1.288 39.237 38.000 -0.085 0.000 1.238 68 I HN 0.349 8.528 8.210 -0.052 0.000 0.445 69 L N 4.575 125.664 121.223 -0.223 0.000 2.349 69 L HA 0.702 4.922 4.340 -0.200 0.000 0.278 69 L C -1.338 175.190 176.870 -0.571 0.000 0.996 69 L CA -1.506 53.140 54.840 -0.323 0.000 0.825 69 L CB 2.262 44.148 42.059 -0.290 0.000 1.243 69 L HN 1.110 9.202 8.230 -0.230 0.000 0.412 70 C N 3.870 122.979 119.300 -0.318 0.000 2.379 70 C HA 0.918 5.330 4.460 -0.456 -0.226 0.323 70 C C -0.609 174.268 174.990 -0.187 0.000 1.262 70 C CA -2.247 56.619 59.018 -0.254 0.000 1.581 70 C CB 2.997 30.798 27.740 0.101 0.000 2.221 70 C HN 0.702 8.827 8.230 -0.174 0.000 0.497 71 D N 3.081 123.337 120.400 -0.240 0.000 2.350 71 D HA 0.233 4.823 4.640 -0.084 0.000 0.245 71 D C -0.487 175.632 176.300 -0.303 0.000 1.036 71 D CA -0.672 53.191 54.000 -0.230 0.000 0.848 71 D CB 1.838 42.395 40.800 -0.405 0.000 1.307 71 D HN 0.554 8.752 8.370 -0.287 0.000 0.469 72 K N 0.832 121.119 120.400 -0.189 0.000 2.387 72 K HA 0.253 4.580 4.320 -0.230 -0.145 0.203 72 K C -0.096 176.455 176.600 -0.082 0.000 1.030 72 K CA 0.191 56.381 56.287 -0.161 0.000 1.099 72 K CB 0.453 32.901 32.500 -0.087 0.000 0.863 72 K HN 0.396 8.610 8.250 -0.060 0.000 0.529 73 F N -3.428 116.528 119.950 0.009 0.000 2.604 73 F HA 0.022 4.550 4.527 0.002 0.000 0.298 73 F C 0.466 176.275 175.800 0.014 0.000 1.131 73 F CA 1.021 59.029 58.000 0.014 0.000 1.457 73 F CB -1.244 37.774 39.000 0.030 0.000 1.095 73 F HN -0.252 7.821 8.300 -0.273 0.062 0.574 74 S N -0.199 115.405 115.700 -0.159 0.000 2.631 74 S HA 0.081 4.612 4.470 0.102 0.000 0.217 74 S C 1.030 175.619 174.600 -0.019 0.000 0.958 74 S CA 0.557 58.725 58.200 -0.053 0.000 0.920 74 S CB -0.141 62.954 63.200 -0.175 0.000 0.776 74 S HN -0.233 7.750 8.310 -0.414 0.078 0.517 75 G N 2.532 111.296 108.800 -0.059 0.000 2.990 75 G HA2 -0.424 3.463 3.960 -0.121 0.000 0.225 75 G HA3 -0.424 3.423 3.960 -0.187 0.000 0.225 75 G C -0.842 173.901 174.900 -0.263 0.000 1.304 75 G CA 0.710 45.717 45.100 -0.156 0.000 0.816 75 G HN -0.273 7.793 8.290 -0.031 0.206 0.528 76 H N 2.741 121.744 119.070 -0.112 0.000 2.472 76 H HA 0.401 4.860 4.556 -0.163 0.000 0.335 76 H C -1.931 173.248 175.328 -0.248 0.000 1.136 76 H CA -2.398 53.554 56.048 -0.159 0.000 1.264 76 H CB 0.989 30.679 29.762 -0.119 0.000 1.486 76 H HN -0.147 7.946 8.280 -0.047 0.158 0.517 77 P HA 0.171 4.613 4.420 -0.376 -0.247 0.281 77 P C -1.061 176.047 177.300 -0.321 0.000 1.286 77 P CA -0.679 62.131 63.100 -0.482 0.000 0.772 77 P CB 0.399 31.345 31.700 -1.258 0.000 0.862 78 K N 4.445 124.725 120.400 -0.199 0.000 2.172 78 K HA 0.217 4.516 4.320 -0.034 0.000 0.276 78 K C -0.532 176.038 176.600 -0.051 0.000 1.013 78 K CA -0.829 55.426 56.287 -0.053 0.000 0.913 78 K CB 1.942 34.476 32.500 0.056 0.000 1.055 78 K HN 0.632 8.742 8.250 -0.233 0.000 0.461 79 G N 1.154 109.974 108.800 0.034 0.000 2.470 79 G HA2 0.640 4.484 3.960 -0.194 0.000 0.320 79 G HA3 0.640 4.751 3.960 0.052 -0.119 0.320 79 G C -2.370 172.556 174.900 0.043 0.000 1.245 79 G CA -1.316 43.767 45.100 -0.029 0.000 0.935 79 G HN 0.162 8.496 8.290 0.074 0.000 0.476 80 Y N -0.540 119.747 120.300 -0.022 0.000 2.513 80 Y HA 0.811 5.367 4.550 -0.204 -0.127 0.340 80 Y C -2.911 172.939 175.900 -0.083 0.000 1.055 80 Y CA -2.388 55.653 58.100 -0.098 0.000 1.020 80 Y CB 2.405 40.873 38.460 0.013 0.000 1.301 80 Y HN -0.096 7.873 8.280 -0.519 0.000 0.453 81 A N -0.395 122.377 122.820 -0.080 0.000 2.539 81 A HA 0.706 5.147 4.320 0.027 -0.104 0.296 81 A C -2.859 174.643 177.584 -0.138 0.000 1.073 81 A CA -1.616 50.378 52.037 -0.072 0.000 0.700 81 A CB 4.070 22.977 19.000 -0.154 0.000 1.296 81 A HN 1.162 9.038 8.150 -0.267 0.114 0.405 82 Y N -1.110 119.096 120.300 -0.157 0.000 2.328 82 Y HA 0.712 5.348 4.550 -0.175 -0.191 0.336 82 Y C -1.001 174.727 175.900 -0.286 0.000 0.960 82 Y CA -1.896 56.104 58.100 -0.167 0.000 1.134 82 Y CB 2.967 41.392 38.460 -0.058 0.000 1.166 82 Y HN 0.526 8.791 8.280 0.167 0.115 0.464 83 I N 4.356 124.709 120.570 -0.361 0.000 2.307 83 I HA 0.190 4.087 4.170 -0.454 0.000 0.289 83 I C -0.806 174.983 176.117 -0.547 0.000 1.021 83 I CA -2.374 58.573 61.300 -0.589 0.000 1.224 83 I CB -0.800 36.549 38.000 -1.086 0.000 1.376 83 I HN 0.174 8.114 8.210 -0.449 0.000 0.470 84 E N 7.898 127.873 120.200 -0.376 0.000 2.146 84 E HA 0.198 4.495 4.350 -0.088 0.000 0.282 84 E C -1.178 175.255 176.600 -0.278 0.000 0.989 84 E CA -0.826 55.453 56.400 -0.201 0.000 0.799 84 E CB 1.341 31.007 29.700 -0.057 0.000 1.088 84 E HN 0.679 8.744 8.360 -0.312 0.108 0.397 85 F N 2.933 122.890 119.950 0.011 0.000 2.408 85 F HA 0.216 4.899 4.527 0.019 -0.145 0.325 85 F C -0.224 175.589 175.800 0.022 0.000 1.082 85 F CA -0.453 57.559 58.000 0.019 0.000 1.032 85 F CB 2.348 41.364 39.000 0.026 0.000 1.259 85 F HN 0.523 8.842 8.300 0.208 0.106 0.503 86 A N -1.840 121.124 122.820 0.241 0.000 2.169 86 A HA -0.040 4.345 4.320 0.107 0.000 0.212 86 A C -1.107 176.549 177.584 0.119 0.000 1.153 86 A CA 0.758 52.878 52.037 0.137 0.000 0.756 86 A CB 0.870 19.931 19.000 0.102 0.000 0.813 86 A HN 0.838 9.048 8.150 0.285 0.111 0.471 87 E N -3.323 116.962 120.200 0.141 0.000 2.238 87 E HA 0.215 4.595 4.350 0.050 0.000 0.267 87 E C -0.595 176.029 176.600 0.039 0.000 0.887 87 E CA -1.971 54.465 56.400 0.060 0.000 0.769 87 E CB 2.709 32.416 29.700 0.012 0.000 1.187 87 E HN -0.699 7.751 8.360 0.227 0.046 0.416 88 R N 4.983 125.497 120.500 0.022 0.000 2.115 88 R HA -0.198 4.170 4.340 0.046 0.000 0.226 88 R C 0.957 177.234 176.300 -0.038 0.000 1.100 88 R CA 2.751 58.860 56.100 0.015 0.000 0.980 88 R CB -0.460 29.853 30.300 0.021 0.000 0.875 88 R HN 0.531 8.814 8.270 0.022 0.000 0.445 89 N N -2.413 116.255 118.700 -0.054 0.000 2.289 89 N HA -0.171 4.534 4.740 -0.059 0.000 0.184 89 N C 1.954 177.370 175.510 -0.157 0.000 1.016 89 N CA 2.974 55.977 53.050 -0.078 0.000 0.872 89 N CB -1.362 37.088 38.487 -0.062 0.000 0.973 89 N HN 0.364 8.724 8.380 -0.034 0.000 0.433 90 S N -0.789 114.757 115.700 -0.256 0.000 2.382 90 S HA -0.238 4.129 4.470 -0.412 -0.144 0.228 90 S C 2.009 176.195 174.600 -0.690 0.000 1.027 90 S CA 3.368 61.232 58.200 -0.559 0.000 0.991 90 S CB -0.387 62.312 63.200 -0.835 0.000 0.823 90 S HN -0.663 7.396 8.310 -0.202 0.130 0.469 91 V N -1.028 118.646 119.914 -0.400 0.000 2.358 91 V HA -0.428 3.599 4.120 -0.155 0.000 0.246 91 V C 0.969 177.015 176.094 -0.080 0.000 1.047 91 V CA 3.761 65.974 62.300 -0.146 0.000 1.035 91 V CB -0.311 31.545 31.823 0.055 0.000 0.658 91 V HN -0.704 7.213 8.190 -0.258 0.118 0.452 92 D N 0.692 121.041 120.400 -0.084 0.000 2.149 92 D HA -0.375 4.254 4.640 -0.018 0.000 0.198 92 D C 1.623 177.891 176.300 -0.054 0.000 0.990 92 D CA 3.529 57.501 54.000 -0.048 0.000 0.839 92 D CB -0.116 40.657 40.800 -0.045 0.000 0.948 92 D HN -0.608 7.637 8.370 -0.094 0.069 0.460 93 A N -2.189 120.570 122.820 -0.102 0.000 1.929 93 A HA -0.080 4.203 4.320 -0.062 0.000 0.216 93 A C 1.734 179.287 177.584 -0.051 0.000 1.176 93 A CA 2.419 54.402 52.037 -0.089 0.000 0.628 93 A CB -0.498 18.426 19.000 -0.128 0.000 0.816 93 A HN -0.462 7.489 8.150 -0.154 0.107 0.444 94 A N -1.180 121.621 122.820 -0.031 0.000 1.898 94 A HA -0.125 4.258 4.320 0.105 0.000 0.214 94 A C 2.110 179.788 177.584 0.157 0.000 1.183 94 A CA 2.172 54.296 52.037 0.146 0.000 0.622 94 A CB 0.336 19.587 19.000 0.418 0.000 0.824 94 A HN -0.366 7.612 8.150 -0.118 0.102 0.444 95 V N -4.705 115.272 119.914 0.105 0.000 2.688 95 V HA -0.392 3.799 4.120 0.119 0.000 0.256 95 V C 1.409 177.538 176.094 0.059 0.000 1.084 95 V CA 3.029 65.382 62.300 0.087 0.000 1.103 95 V CB -0.580 31.279 31.823 0.060 0.000 0.688 95 V HN 0.601 8.722 8.190 0.073 0.114 0.480 96 A N -1.344 121.497 122.820 0.036 0.000 2.172 96 A HA -0.166 4.165 4.320 0.020 0.000 0.216 96 A C 0.649 178.247 177.584 0.024 0.000 1.154 96 A CA 2.015 54.063 52.037 0.019 0.000 0.701 96 A CB -0.342 18.657 19.000 -0.001 0.000 0.789 96 A HN -0.597 7.521 8.150 0.028 0.049 0.465 97 M N -3.076 116.547 119.600 0.038 0.000 2.431 97 M HA 0.114 4.611 4.480 0.029 0.000 0.237 97 M C 0.618 176.951 176.300 0.055 0.000 1.130 97 M CA 0.194 55.517 55.300 0.038 0.000 1.002 97 M CB -0.056 32.554 32.600 0.015 0.000 1.524 97 M HN -0.191 7.935 8.290 0.056 0.198 0.482 98 D N 0.756 121.193 120.400 0.061 0.000 2.191 98 D HA -0.415 4.486 4.640 0.076 -0.216 0.190 98 D C 0.177 176.507 176.300 0.050 0.000 1.007 98 D CA 3.938 57.975 54.000 0.061 0.000 0.865 98 D CB -0.549 40.283 40.800 0.054 0.000 0.929 98 D HN 0.017 8.221 8.370 0.059 0.202 0.447 99 E N -0.540 119.685 120.200 0.041 0.000 3.385 99 E HA 0.619 5.250 4.350 0.038 -0.258 0.206 99 E C -0.660 175.962 176.600 0.037 0.000 0.997 99 E CA -2.318 54.104 56.400 0.037 0.000 1.278 99 E CB 0.365 30.084 29.700 0.032 0.000 1.165 99 E HN 0.010 8.393 8.360 0.038 0.000 0.452 100 T N -3.007 111.573 114.554 0.043 0.000 2.732 100 T HA 0.103 4.479 4.350 0.043 0.000 0.287 100 T C -1.198 173.539 174.700 0.062 0.000 0.993 100 T CA -0.799 61.332 62.100 0.051 0.000 0.966 100 T CB 1.327 70.234 68.868 0.064 0.000 1.047 100 T HN -0.020 8.075 8.240 0.043 0.171 0.527 101 V N 0.445 120.402 119.914 0.071 0.000 2.435 101 V HA 0.302 4.608 4.120 0.077 -0.139 0.290 101 V C -1.602 174.566 176.094 0.123 0.000 1.030 101 V CA -1.360 60.985 62.300 0.075 0.000 0.881 101 V CB 1.757 33.602 31.823 0.037 0.000 0.983 101 V HN 0.007 8.240 8.190 0.070 0.000 0.445 102 F N 8.723 128.627 119.950 -0.078 0.000 2.573 102 F HA 0.322 4.766 4.527 -0.137 0.000 0.316 102 F C -1.351 174.394 175.800 -0.093 0.000 1.148 102 F CA -0.651 57.268 58.000 -0.134 0.000 0.940 102 F CB 3.292 42.150 39.000 -0.237 0.000 1.214 102 F HN 1.068 9.352 8.300 0.158 0.111 0.448 103 R N 7.773 127.934 120.500 -0.566 0.000 3.264 103 R HA -0.458 3.656 4.340 -0.375 0.000 0.251 103 R C -0.296 175.913 176.300 -0.151 0.000 0.971 103 R CA 0.273 56.131 56.100 -0.403 0.000 0.658 103 R CB -0.995 29.013 30.300 -0.486 0.000 1.095 103 R HN 0.960 8.808 8.270 -0.704 0.000 0.443 104 G N -5.855 102.879 108.800 -0.109 0.000 2.212 104 G HA2 -0.349 3.582 3.960 -0.050 0.000 0.266 104 G HA3 -0.349 3.580 3.960 -0.052 0.000 0.266 104 G C -1.253 173.635 174.900 -0.020 0.000 0.978 104 G CA 0.138 45.205 45.100 -0.054 0.000 0.632 104 G HN 0.269 8.476 8.290 -0.139 0.000 0.537 105 R N -1.205 119.296 120.500 0.001 0.000 2.808 105 R HA 0.412 4.759 4.340 0.012 0.000 0.272 105 R C -1.481 174.849 176.300 0.050 0.000 0.995 105 R CA -2.272 53.842 56.100 0.024 0.000 0.917 105 R CB 2.314 32.629 30.300 0.025 0.000 1.217 105 R HN -0.507 7.571 8.270 -0.002 0.191 0.471 106 T N 4.049 118.627 114.554 0.039 0.000 2.749 106 T HA 0.497 5.063 4.350 0.052 -0.185 0.295 106 T C -0.066 174.660 174.700 0.043 0.000 0.936 106 T CA 0.454 62.579 62.100 0.043 0.000 1.060 106 T CB 0.229 69.114 68.868 0.029 0.000 0.904 106 T HN 0.114 8.370 8.240 0.027 0.000 0.500 107 I N 2.282 122.879 120.570 0.045 0.000 3.062 107 I HA 0.500 4.759 4.170 0.012 -0.083 0.316 107 I C -2.253 173.870 176.117 0.010 0.000 1.041 107 I CA -2.799 58.510 61.300 0.015 0.000 1.069 107 I CB 2.777 40.765 38.000 -0.021 0.000 1.300 107 I HN 0.468 8.713 8.210 0.058 0.000 0.518 108 K N 1.436 121.825 120.400 -0.017 0.000 2.426 108 K HA 0.990 5.716 4.320 0.038 -0.383 0.254 108 K C -1.304 175.286 176.600 -0.016 0.000 0.936 108 K CA -2.501 53.795 56.287 0.015 0.000 0.801 108 K CB 2.543 35.084 32.500 0.068 0.000 1.139 108 K HN -0.142 8.068 8.250 -0.067 0.000 0.424 109 V N 7.317 127.262 119.914 0.052 0.000 2.444 109 V HA 0.935 5.336 4.120 -0.012 -0.288 0.294 109 V C -1.295 174.859 176.094 0.099 0.000 1.022 109 V CA -1.272 61.072 62.300 0.073 0.000 0.850 109 V CB 2.134 34.069 31.823 0.187 0.000 0.992 109 V HN -0.041 8.084 8.190 0.067 0.105 0.426 110 L N 6.467 127.756 121.223 0.110 0.000 2.455 110 L HA 0.705 5.098 4.340 0.089 0.000 0.264 110 L C -2.806 174.117 176.870 0.088 0.000 0.968 110 L CA -3.610 51.297 54.840 0.112 0.000 0.827 110 L CB 4.185 46.346 42.059 0.169 0.000 1.317 110 L HN 0.705 8.984 8.230 0.081 0.000 0.407 111 P HA 0.152 4.755 4.420 0.103 -0.121 0.271 111 P C -1.609 175.751 177.300 0.099 0.000 1.216 111 P CA -0.775 62.377 63.100 0.088 0.000 0.776 111 P CB 0.500 32.243 31.700 0.072 0.000 0.881 112 K N 2.534 123.020 120.400 0.143 0.000 2.118 112 K HA 0.080 4.530 4.320 0.215 0.000 0.267 112 K C -1.179 175.496 176.600 0.125 0.000 0.991 112 K CA -0.809 55.597 56.287 0.198 0.000 0.916 112 K CB 1.847 34.541 32.500 0.324 0.000 1.041 112 K HN 0.550 8.773 8.250 0.150 0.117 0.455 113 R N 2.406 122.965 120.500 0.099 0.000 2.561 113 R HA 0.180 4.557 4.340 0.062 0.000 0.266 113 R C -2.344 173.978 176.300 0.038 0.000 1.091 113 R CA 0.208 56.344 56.100 0.059 0.000 0.927 113 R CB 2.650 32.975 30.300 0.042 0.000 1.240 113 R HN 0.224 8.558 8.270 0.107 0.000 0.449 114 T N 4.907 119.474 114.554 0.022 0.000 3.170 114 T HA 0.222 4.568 4.350 -0.007 0.000 0.315 114 T C -1.513 173.184 174.700 -0.005 0.000 0.967 114 T CA -0.192 61.909 62.100 0.002 0.000 1.024 114 T CB 1.551 70.416 68.868 -0.005 0.000 1.018 114 T HN 0.112 8.366 8.240 0.024 0.000 0.449 115 N N 6.047 124.738 118.700 -0.014 0.000 3.107 115 N HA -0.280 4.447 4.740 -0.021 0.000 0.284 115 N C -1.576 173.930 175.510 -0.007 0.000 1.807 115 N CA 0.561 53.601 53.050 -0.016 0.000 1.776 115 N CB 0.385 38.860 38.487 -0.020 0.000 0.810 115 N HN 0.387 8.755 8.380 -0.020 0.000 0.519 116 M N 3.385 122.982 119.600 -0.005 0.000 2.103 116 M HA 0.495 4.975 4.480 0.000 0.000 0.350 116 M C -2.657 173.642 176.300 -0.002 0.000 1.100 116 M CA -3.791 51.509 55.300 -0.001 0.000 1.042 116 M CB -1.823 30.779 32.600 0.003 0.000 1.368 116 M HN 0.307 8.593 8.290 -0.007 0.000 0.404 117 P HA 0.067 4.485 4.420 -0.004 0.000 0.288 117 P C -0.177 177.123 177.300 -0.001 0.000 1.291 117 P CA -0.736 62.362 63.100 -0.003 0.000 0.766 117 P CB 0.688 32.385 31.700 -0.005 0.000 1.242 118 G N -1.256 107.543 108.800 -0.001 0.000 2.389 118 G HA2 0.057 4.018 3.960 0.001 0.000 0.287 118 G HA3 0.057 4.017 3.960 0.000 0.000 0.287 118 G C 0.375 175.276 174.900 0.000 0.000 1.126 118 G CA -0.217 44.883 45.100 0.000 0.000 1.073 118 G HN 0.030 8.319 8.290 -0.002 0.000 0.429 119 I N 3.068 123.638 120.570 0.001 0.000 2.226 119 I HA -0.248 3.923 4.170 0.001 0.000 0.245 119 I C 0.246 176.363 176.117 0.001 0.000 1.100 119 I CA 1.369 62.669 61.300 0.001 0.000 1.374 119 I CB 0.468 38.470 38.000 0.003 0.000 1.057 119 I HN -0.316 7.895 8.210 0.002 0.000 0.413 120 S N -1.649 114.052 115.700 0.001 0.000 2.720 120 S HA 0.075 4.545 4.470 0.001 0.000 0.278 120 S C -0.173 174.428 174.600 0.001 0.000 1.172 120 S CA -0.499 57.702 58.200 0.001 0.000 1.019 120 S CB 0.797 63.998 63.200 0.001 0.000 1.049 120 S HN -0.402 7.909 8.310 0.002 0.000 0.483 121 S N 4.069 119.769 115.700 0.001 0.000 2.388 121 S HA 0.024 4.495 4.470 0.001 0.000 0.223 121 S C 0.370 174.970 174.600 0.001 0.000 1.034 121 S CA 1.611 59.812 58.200 0.001 0.000 0.963 121 S CB 0.248 63.448 63.200 0.000 0.000 0.827 121 S HN 0.072 8.382 8.310 0.000 0.000 0.481 122 T N -0.306 114.248 114.554 0.001 0.000 3.193 122 T HA 0.107 4.458 4.350 0.001 0.000 0.332 122 T C -0.942 173.758 174.700 0.000 0.000 1.208 122 T CA -0.527 61.573 62.100 0.001 0.000 1.080 122 T CB 1.190 70.058 68.868 0.000 0.000 1.180 122 T HN -0.761 7.479 8.240 0.000 0.000 0.469 123 D N 4.927 125.327 120.400 0.001 0.000 2.162 123 D HA 0.024 4.664 4.640 0.001 0.000 0.203 123 D C 0.417 176.717 176.300 0.000 0.000 0.967 123 D CA 1.296 55.297 54.000 0.001 0.000 0.840 123 D CB 0.554 41.355 40.800 0.001 0.000 0.972 123 D HN 0.209 8.580 8.370 0.001 0.000 0.482 124 R N 0.000 120.500 120.500 0.000 0.000 2.786 124 R HA 0.000 4.340 4.340 0.000 0.000 0.208 124 R CA 0.000 56.100 56.100 0.000 0.000 0.921 124 R CB 0.000 30.300 30.300 0.000 0.000 0.687 124 R HN 0.000 8.270 8.270 0.001 0.000 0.535