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 2aiv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPNENYYISP SLDTLSSYSL LQLRKVPHLV VGHKSYGKIE FLEPVDLAGI DATA SEQUENCE PLTSLGGVII TFEPKTCIIY ANLPNRPKRG EGINVRARIT CFNCYPVDKS DATA SEQUENCE TRKPIKDPNH QLVKRHIERL KKNPNSKFES YDADSGTYVF IVNHAAEQT 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 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.913 174.900 0.022 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 P HA -0.084 4.349 4.420 0.022 0.000 0.279 2 P C -1.450 175.864 177.300 0.024 0.000 1.451 2 P CA -1.032 62.077 63.100 0.015 0.000 0.783 2 P CB -1.004 30.699 31.700 0.004 0.000 1.490 3 N N 0.997 119.716 118.700 0.032 0.000 2.475 3 N HA -0.172 4.578 4.740 0.017 0.000 0.267 3 N C 0.436 175.980 175.510 0.058 0.000 1.169 3 N CA 0.433 53.503 53.050 0.033 0.000 0.947 3 N CB 1.092 39.601 38.487 0.036 0.000 1.061 3 N HN -0.316 7.921 8.380 0.037 0.165 0.466 4 E N 3.045 123.281 120.200 0.059 0.000 2.110 4 E HA -0.384 4.039 4.350 0.122 0.000 0.193 4 E C 0.493 177.192 176.600 0.164 0.000 0.988 4 E CA 2.495 58.961 56.400 0.111 0.000 0.804 4 E CB 0.325 30.083 29.700 0.096 0.000 0.745 4 E HN 0.384 8.769 8.360 0.040 0.000 0.458 5 N N -3.723 115.002 118.700 0.041 0.000 2.531 5 N HA -0.087 4.711 4.740 0.095 0.000 0.301 5 N C -0.789 174.430 175.510 -0.484 0.000 1.310 5 N CA -0.584 52.398 53.050 -0.113 0.000 0.949 5 N CB 1.458 39.906 38.487 -0.066 0.000 1.111 5 N HN -0.932 7.553 8.380 0.019 -0.094 0.565 6 Y N -4.447 115.418 120.300 -0.725 0.000 2.468 6 Y HA 0.408 4.775 4.550 -0.428 -0.073 0.342 6 Y C -1.534 174.261 175.900 -0.174 0.000 1.021 6 Y CA -1.916 55.874 58.100 -0.516 0.000 1.079 6 Y CB 1.821 39.987 38.460 -0.491 0.000 1.226 6 Y HN -0.220 7.822 8.280 -0.397 0.000 0.460 7 Y N -2.260 117.957 120.300 -0.138 0.000 2.528 7 Y HA 0.421 4.813 4.550 -0.264 0.000 0.335 7 Y C -2.354 173.511 175.900 -0.059 0.000 1.093 7 Y CA -2.458 55.550 58.100 -0.154 0.000 1.134 7 Y CB 2.297 40.698 38.460 -0.097 0.000 1.253 7 Y HN -0.392 7.686 8.280 -0.338 0.000 0.478 8 I N -3.531 117.075 120.570 0.059 0.000 3.239 8 I HA 0.714 5.086 4.170 -0.045 -0.229 0.314 8 I C 0.598 176.767 176.117 0.087 0.000 1.126 8 I CA -2.602 58.706 61.300 0.013 0.000 0.973 8 I CB 4.099 42.073 38.000 -0.043 0.000 1.252 8 I HN -0.145 8.120 8.210 0.091 0.000 0.463 9 S N 1.916 117.630 115.700 0.023 0.000 4.183 9 S HA 0.222 4.741 4.470 0.082 0.000 0.195 9 S C -1.643 172.891 174.600 -0.109 0.000 1.421 9 S CA -0.993 57.197 58.200 -0.015 0.000 0.920 9 S CB -0.295 62.848 63.200 -0.094 0.000 1.525 9 S HN 0.160 8.464 8.310 -0.009 0.000 0.447 10 P HA 0.256 4.888 4.420 0.075 -0.167 0.285 10 P C -1.317 175.955 177.300 -0.046 0.000 1.758 10 P CA -1.067 62.030 63.100 -0.005 0.000 1.278 10 P CB 0.674 32.396 31.700 0.037 0.000 1.620 11 S N -3.886 111.758 115.700 -0.093 0.000 2.539 11 S HA -0.109 4.300 4.470 -0.102 0.000 0.280 11 S C -0.160 174.355 174.600 -0.141 0.000 0.679 11 S CA -0.152 57.982 58.200 -0.110 0.000 1.358 11 S CB 0.386 63.525 63.200 -0.103 0.000 1.669 11 S HN -0.641 7.555 8.310 -0.114 0.046 0.458 12 L N 1.823 122.974 121.223 -0.119 0.000 2.017 12 L HA -0.401 3.876 4.340 -0.106 0.000 0.208 12 L C 1.550 178.353 176.870 -0.111 0.000 1.073 12 L CA 3.855 58.635 54.840 -0.101 0.000 0.745 12 L CB -0.286 41.735 42.059 -0.062 0.000 0.894 12 L HN 0.610 8.766 8.230 -0.124 0.000 0.432 13 D N -3.436 116.905 120.400 -0.099 0.000 2.123 13 D HA -0.110 4.486 4.640 -0.074 0.000 0.200 13 D C 2.300 178.536 176.300 -0.106 0.000 0.976 13 D CA 3.370 57.319 54.000 -0.085 0.000 0.831 13 D CB -0.838 39.923 40.800 -0.065 0.000 0.974 13 D HN 0.256 8.567 8.370 -0.099 0.000 0.469 14 T N 0.866 115.346 114.554 -0.123 0.000 2.759 14 T HA -0.323 3.979 4.350 -0.080 0.000 0.269 14 T C 1.454 175.985 174.700 -0.282 0.000 1.042 14 T CA 3.055 65.073 62.100 -0.135 0.000 1.140 14 T CB -0.185 68.619 68.868 -0.106 0.000 0.864 14 T HN -0.213 7.958 8.240 -0.116 0.000 0.455 15 L N 0.454 121.431 121.223 -0.409 0.000 2.046 15 L HA -0.185 3.251 4.340 -1.507 0.000 0.208 15 L C 2.105 178.713 176.870 -0.438 0.000 1.077 15 L CA 2.970 57.369 54.840 -0.736 0.000 0.747 15 L CB -0.316 41.451 42.059 -0.486 0.000 0.896 15 L HN 0.093 8.027 8.230 -0.294 0.120 0.432 16 S N -0.617 114.962 115.700 -0.201 0.000 2.383 16 S HA -0.264 4.171 4.470 -0.058 0.000 0.229 16 S C 1.682 176.275 174.600 -0.012 0.000 1.030 16 S CA 2.795 60.948 58.200 -0.078 0.000 1.002 16 S CB -0.641 62.526 63.200 -0.055 0.000 0.829 16 S HN -0.516 7.581 8.310 -0.189 0.099 0.467 17 S N -0.026 115.667 115.700 -0.012 0.000 2.595 17 S HA -0.101 4.396 4.470 0.045 0.000 0.235 17 S C 0.167 174.874 174.600 0.178 0.000 0.974 17 S CA 1.224 59.460 58.200 0.060 0.000 0.942 17 S CB 0.103 63.331 63.200 0.048 0.000 0.766 17 S HN -0.602 7.562 8.310 -0.068 0.106 0.536 18 Y N 1.382 121.674 120.300 -0.014 0.000 2.457 18 Y HA -0.135 4.407 4.550 -0.012 0.000 0.341 18 Y C 0.007 175.900 175.900 -0.011 0.000 1.240 18 Y CA -0.442 57.650 58.100 -0.014 0.000 1.437 18 Y CB 0.321 38.769 38.460 -0.020 0.000 1.328 18 Y HN -0.512 7.624 8.280 0.148 0.233 0.588 19 S N -0.025 115.719 115.700 0.073 0.000 2.626 19 S HA -0.024 4.467 4.470 0.035 0.000 0.257 19 S C 0.970 175.590 174.600 0.034 0.000 1.288 19 S CA -0.215 58.000 58.200 0.024 0.000 0.980 19 S CB 0.941 64.124 63.200 -0.029 0.000 0.975 19 S HN -0.035 8.257 8.310 -0.029 0.000 0.577 20 L N 1.024 122.257 121.223 0.016 0.000 2.012 20 L HA -0.229 4.128 4.340 0.027 0.000 0.210 20 L C 2.242 179.119 176.870 0.011 0.000 1.073 20 L CA 3.645 58.495 54.840 0.017 0.000 0.748 20 L CB -1.500 40.564 42.059 0.007 0.000 0.891 20 L HN 0.512 8.747 8.230 0.008 0.000 0.431 21 L N -2.733 118.485 121.223 -0.008 0.000 2.109 21 L HA -0.289 4.047 4.340 -0.007 0.000 0.207 21 L C 2.390 179.242 176.870 -0.029 0.000 1.086 21 L CA 2.954 57.783 54.840 -0.018 0.000 0.760 21 L CB -0.677 41.365 42.059 -0.029 0.000 0.910 21 L HN -0.295 7.926 8.230 -0.014 0.000 0.437 22 Q N -1.039 118.720 119.800 -0.069 0.000 2.084 22 Q HA -0.296 3.922 4.340 -0.203 0.000 0.202 22 Q C 2.189 178.221 176.000 0.053 0.000 0.978 22 Q CA 2.803 58.502 55.803 -0.174 0.000 0.844 22 Q CB -0.672 27.806 28.738 -0.434 0.000 0.898 22 Q HN 0.052 8.282 8.270 -0.067 0.000 0.426 23 L N -4.581 116.740 121.223 0.164 0.000 2.056 23 L HA -0.243 4.335 4.340 0.396 0.000 0.207 23 L C 2.293 179.234 176.870 0.119 0.000 1.078 23 L CA 2.736 57.710 54.840 0.224 0.000 0.749 23 L CB -0.120 42.019 42.059 0.133 0.000 0.901 23 L HN 0.114 8.299 8.230 0.100 0.105 0.433 24 R N -6.642 113.896 120.500 0.064 0.000 2.297 24 R HA -0.017 4.513 4.340 0.032 -0.171 0.197 24 R C 0.390 176.706 176.300 0.026 0.000 0.943 24 R CA 0.801 56.921 56.100 0.034 0.000 1.038 24 R CB 0.549 30.860 30.300 0.018 0.000 0.957 24 R HN -0.862 7.440 8.270 0.053 0.000 0.484 25 K N 0.640 121.057 120.400 0.028 0.000 2.762 25 K HA 0.158 4.485 4.320 0.013 0.000 0.180 25 K C -1.442 175.168 176.600 0.018 0.000 1.067 25 K CA -1.271 55.023 56.287 0.011 0.000 0.973 25 K CB 0.869 33.362 32.500 -0.012 0.000 1.290 25 K HN -0.316 7.774 8.250 0.037 0.183 0.604 26 V N 6.607 126.552 119.914 0.052 0.000 2.359 26 V HA 0.002 4.210 4.120 0.146 0.000 0.248 26 V C -0.433 175.678 176.094 0.028 0.000 1.091 26 V CA -0.803 61.542 62.300 0.075 0.000 1.103 26 V CB -0.826 31.034 31.823 0.060 0.000 1.176 26 V HN -0.135 8.082 8.190 0.046 0.000 0.488 27 P HA -0.222 4.232 4.420 0.055 0.000 0.201 27 P C -0.906 176.449 177.300 0.092 0.000 1.046 27 P CA 1.764 64.899 63.100 0.059 0.000 0.942 27 P CB 0.082 31.849 31.700 0.110 0.000 0.733 28 H N -2.575 116.537 119.070 0.069 0.000 2.517 28 H HA 0.117 4.712 4.556 0.065 0.000 0.317 28 H C -1.301 174.087 175.328 0.099 0.000 1.080 28 H CA -1.837 54.256 56.048 0.074 0.000 1.301 28 H CB 0.248 30.046 29.762 0.061 0.000 1.425 28 H HN -0.253 8.054 8.280 0.045 0.000 0.471 29 L N 5.382 126.675 121.223 0.116 0.000 2.265 29 L HA 0.203 4.551 4.340 0.013 0.000 0.289 29 L C -1.800 175.182 176.870 0.187 0.000 1.033 29 L CA -0.598 54.308 54.840 0.111 0.000 0.814 29 L CB 0.875 43.027 42.059 0.156 0.000 1.203 29 L HN -0.003 8.326 8.230 0.164 0.000 0.423 30 V N 4.973 124.974 119.914 0.145 0.000 2.482 30 V HA 0.294 4.469 4.120 0.092 0.000 0.295 30 V C -1.745 174.351 176.094 0.003 0.000 1.026 30 V CA -1.359 61.012 62.300 0.118 0.000 0.856 30 V CB 1.824 33.780 31.823 0.222 0.000 1.001 30 V HN 0.468 8.710 8.190 0.087 0.000 0.424 31 V N 6.606 126.479 119.914 -0.068 0.000 2.569 31 V HA 0.670 4.826 4.120 -0.240 -0.180 0.301 31 V C -1.518 174.374 176.094 -0.337 0.000 1.044 31 V CA -1.237 60.962 62.300 -0.167 0.000 0.874 31 V CB 3.028 34.860 31.823 0.016 0.000 1.002 31 V HN 0.832 8.989 8.190 -0.055 0.000 0.424 32 G N 4.131 112.650 108.800 -0.467 0.000 2.703 32 G HA2 0.452 4.284 3.960 -0.385 0.000 0.294 32 G HA3 0.452 4.185 3.960 -0.378 0.000 0.294 32 G C -3.100 171.704 174.900 -0.160 0.000 1.451 32 G CA 0.328 45.206 45.100 -0.369 0.000 0.869 32 G HN -0.277 7.669 8.290 -0.574 0.000 0.516 33 H N 2.217 121.297 119.070 0.016 0.000 2.512 33 H HA 0.308 5.005 4.556 0.235 0.000 0.276 33 H C 0.255 175.715 175.328 0.219 0.000 1.126 33 H CA -1.985 54.191 56.048 0.215 0.000 1.060 33 H CB 1.092 31.026 29.762 0.287 0.000 1.646 33 H HN -0.099 8.281 8.280 0.167 0.000 0.571 34 K N -1.541 118.983 120.400 0.207 0.000 11.017 34 K HA -0.570 3.806 4.320 0.094 0.000 0.514 34 K C 0.409 177.011 176.600 0.004 0.000 0.416 34 K CA 3.096 59.456 56.287 0.121 0.000 1.853 34 K CB -1.356 31.217 32.500 0.123 0.000 0.797 34 K HN 0.033 8.287 8.250 0.128 0.073 1.242 35 S N -0.606 115.061 115.700 -0.055 0.000 2.368 35 S HA -0.211 3.942 4.470 -0.529 0.000 0.225 35 S C 1.682 175.678 174.600 -1.007 0.000 1.030 35 S CA 2.359 60.271 58.200 -0.479 0.000 0.999 35 S CB -0.086 62.876 63.200 -0.396 0.000 0.844 35 S HN -0.019 8.336 8.310 0.097 0.013 0.459 36 Y N -0.295 119.833 120.300 -0.287 0.000 2.242 36 Y HA -0.223 4.376 4.550 0.081 0.000 0.291 36 Y C -0.559 175.679 175.900 0.565 0.000 1.137 36 Y CA 1.946 60.088 58.100 0.070 0.000 1.181 36 Y CB 1.041 39.643 38.460 0.236 0.000 0.989 36 Y HN -0.842 7.499 8.280 0.260 0.095 0.527 37 G N -5.183 103.956 108.800 0.565 0.000 2.316 37 G HA2 -0.149 3.986 3.960 0.290 0.000 0.468 37 G HA3 -0.149 4.382 3.960 0.761 -0.114 0.468 37 G C -2.516 172.420 174.900 0.060 0.000 1.523 37 G CA -0.680 44.690 45.100 0.449 0.000 0.972 37 G HN -0.572 7.856 8.290 0.375 0.087 0.667 38 K N 1.949 122.327 120.400 -0.036 0.000 2.234 38 K HA 0.161 4.362 4.320 -0.198 0.000 0.277 38 K C -1.485 174.944 176.600 -0.286 0.000 1.038 38 K CA -0.484 55.709 56.287 -0.156 0.000 0.888 38 K CB 1.281 33.742 32.500 -0.066 0.000 1.091 38 K HN 0.128 8.397 8.250 0.032 0.000 0.467 39 I N 5.474 125.794 120.570 -0.415 0.000 2.465 39 I HA 0.266 4.135 4.170 -0.502 0.000 0.291 39 I C -1.789 174.045 176.117 -0.471 0.000 1.014 39 I CA -0.978 60.007 61.300 -0.524 0.000 1.093 39 I CB 3.357 40.956 38.000 -0.668 0.000 1.267 39 I HN 0.441 8.402 8.210 -0.415 0.000 0.431 40 E N 5.218 125.099 120.200 -0.530 0.000 2.234 40 E HA 0.488 4.816 4.350 -0.192 -0.093 0.266 40 E C -1.517 174.785 176.600 -0.496 0.000 0.877 40 E CA -1.680 54.511 56.400 -0.349 0.000 0.758 40 E CB 3.517 33.115 29.700 -0.170 0.000 1.170 40 E HN 0.011 8.032 8.360 -0.565 0.000 0.415 41 F N 2.091 122.002 119.950 -0.064 0.000 2.436 41 F HA 0.391 4.880 4.527 -0.063 0.000 0.340 41 F C -0.206 175.583 175.800 -0.018 0.000 1.113 41 F CA -1.013 56.956 58.000 -0.051 0.000 1.022 41 F CB 1.912 40.879 39.000 -0.055 0.000 1.128 41 F HN 0.817 9.108 8.300 0.162 0.106 0.466 42 L N 1.202 122.507 121.223 0.136 0.000 2.628 42 L HA 0.109 4.509 4.340 0.100 0.000 0.229 42 L C -0.377 176.547 176.870 0.090 0.000 1.137 42 L CA -0.408 54.487 54.840 0.092 0.000 0.909 42 L CB 0.107 42.193 42.059 0.045 0.000 1.137 42 L HN -0.188 8.110 8.230 0.114 0.000 0.470 43 E N -1.299 118.971 120.200 0.117 0.000 2.330 43 E HA 0.256 4.637 4.350 0.051 0.000 0.256 43 E C -2.455 174.173 176.600 0.047 0.000 1.146 43 E CA -2.163 54.278 56.400 0.069 0.000 0.945 43 E CB 0.676 30.412 29.700 0.059 0.000 1.182 43 E HN -0.451 7.933 8.360 0.186 0.088 0.480 44 P HA 0.379 4.988 4.420 0.019 -0.178 0.296 44 P C -2.130 175.166 177.300 -0.007 0.000 1.297 44 P CA -2.095 61.012 63.100 0.011 0.000 0.947 44 P CB 2.798 34.505 31.700 0.013 0.000 1.366 45 V N -1.653 118.260 119.914 -0.001 0.000 2.568 45 V HA 0.177 4.289 4.120 -0.013 0.000 0.276 45 V C -1.696 174.402 176.094 0.007 0.000 1.002 45 V CA -0.707 61.589 62.300 -0.006 0.000 0.879 45 V CB 1.694 33.507 31.823 -0.017 0.000 1.040 45 V HN 0.069 8.266 8.190 0.011 0.000 0.457 46 D N 6.975 127.376 120.400 0.001 0.000 2.443 46 D HA 0.155 4.817 4.640 0.013 -0.014 0.221 46 D C -0.679 175.620 176.300 -0.002 0.000 1.097 46 D CA -0.852 53.150 54.000 0.004 0.000 0.865 46 D CB -0.733 40.067 40.800 0.000 0.000 1.034 46 D HN 0.051 8.418 8.370 -0.006 0.000 0.511 47 L N -0.771 120.454 121.223 0.003 0.000 2.902 47 L HA 0.297 4.632 4.340 -0.010 0.000 0.254 47 L C -0.222 176.650 176.870 0.002 0.000 1.115 47 L CA -0.358 54.480 54.840 -0.003 0.000 0.947 47 L CB 0.339 42.395 42.059 -0.005 0.000 1.369 47 L HN -0.354 7.883 8.230 0.012 0.000 0.538 48 A N -1.363 121.464 122.820 0.012 0.000 2.791 48 A HA -0.314 4.020 4.320 0.023 0.000 0.292 48 A C -0.140 177.451 177.584 0.012 0.000 1.487 48 A CA 1.119 53.164 52.037 0.014 0.000 0.760 48 A CB -1.703 17.302 19.000 0.008 0.000 1.031 48 A HN -0.096 8.065 8.150 0.018 0.000 0.503 49 G N -5.118 103.689 108.800 0.012 0.000 3.658 49 G HA2 -0.198 3.767 3.960 0.009 0.000 0.220 49 G HA3 -0.198 3.764 3.960 0.003 0.000 0.220 49 G C -1.406 173.494 174.900 -0.001 0.000 0.917 49 G CA -0.297 44.806 45.100 0.006 0.000 0.865 49 G HN -0.130 8.160 8.290 0.014 0.009 0.652 50 I N -2.209 118.360 120.570 -0.002 0.000 7.356 50 I HA -0.226 3.943 4.170 -0.002 0.000 0.126 50 I C -2.342 173.774 176.117 -0.001 0.000 1.829 50 I CA -1.053 60.245 61.300 -0.004 0.000 2.068 50 I CB -2.311 35.679 38.000 -0.016 0.000 3.620 50 I HN -0.019 8.192 8.210 0.002 0.000 0.179 51 P HA 0.271 4.689 4.420 -0.002 0.000 0.243 51 P C -0.435 176.864 177.300 -0.001 0.000 1.672 51 P CA -0.351 62.746 63.100 -0.004 0.000 1.000 51 P CB 0.005 31.698 31.700 -0.012 0.000 1.562 52 L N -0.017 121.217 121.223 0.018 0.000 2.083 52 L HA -0.220 4.134 4.340 0.023 0.000 0.209 52 L C 1.875 178.776 176.870 0.051 0.000 1.083 52 L CA 2.620 57.492 54.840 0.053 0.000 0.752 52 L CB -1.414 40.719 42.059 0.125 0.000 0.899 52 L HN -0.108 8.024 8.230 0.019 0.110 0.433 53 T N -1.853 112.722 114.554 0.036 0.000 2.685 53 T HA -0.387 3.986 4.350 0.039 0.000 0.268 53 T C 1.194 175.906 174.700 0.021 0.000 1.034 53 T CA 3.834 65.952 62.100 0.029 0.000 1.149 53 T CB -0.293 68.585 68.868 0.017 0.000 0.860 53 T HN 0.242 8.499 8.240 0.028 0.000 0.449 54 S N -0.125 115.581 115.700 0.009 0.000 2.368 54 S HA -0.209 4.263 4.470 0.003 0.000 0.225 54 S C 2.001 176.600 174.600 -0.001 0.000 1.030 54 S CA 2.485 60.685 58.200 0.001 0.000 0.999 54 S CB 0.033 63.228 63.200 -0.008 0.000 0.844 54 S HN -0.570 7.732 8.310 0.007 0.012 0.459 55 L N 0.185 121.404 121.223 -0.007 0.000 2.093 55 L HA -0.232 4.090 4.340 -0.030 0.000 0.208 55 L C 0.845 177.729 176.870 0.024 0.000 1.085 55 L CA 1.462 56.290 54.840 -0.019 0.000 0.755 55 L CB 0.357 42.366 42.059 -0.083 0.000 0.904 55 L HN -0.391 7.741 8.230 -0.006 0.094 0.435 56 G N -4.199 104.635 108.800 0.058 0.000 3.226 56 G HA2 0.197 4.189 3.960 0.053 0.000 0.175 56 G HA3 0.197 4.224 3.960 0.111 0.000 0.175 56 G C -1.339 173.592 174.900 0.052 0.000 1.509 56 G CA 0.247 45.389 45.100 0.071 0.000 1.046 56 G HN -0.113 8.134 8.290 0.058 0.078 0.768 57 G N -1.548 107.286 108.800 0.057 0.000 4.227 57 G HA2 0.025 4.005 3.960 0.033 0.000 0.200 57 G HA3 0.025 4.002 3.960 0.029 0.000 0.200 57 G C -0.028 174.890 174.900 0.030 0.000 0.920 57 G CA 1.050 46.172 45.100 0.036 0.000 0.953 57 G HN -0.190 8.146 8.290 0.077 0.000 0.323 58 V N -0.552 119.375 119.914 0.022 0.000 2.809 58 V HA -0.298 3.830 4.120 0.013 0.000 0.256 58 V C 1.334 177.423 176.094 -0.009 0.000 1.080 58 V CA 0.795 63.097 62.300 0.004 0.000 1.102 58 V CB 0.078 31.889 31.823 -0.019 0.000 0.705 58 V HN -0.321 7.884 8.190 0.025 0.000 0.475 59 I N -5.008 115.563 120.570 0.002 0.000 3.899 59 I HA -0.432 3.789 4.170 0.085 0.000 0.144 59 I C -2.575 173.424 176.117 -0.196 0.000 0.379 59 I CA 1.199 62.489 61.300 -0.016 0.000 1.237 59 I CB 0.075 38.083 38.000 0.013 0.000 1.087 59 I HN -0.070 8.120 8.210 0.037 0.042 0.213 60 I N -2.338 118.133 120.570 -0.165 0.000 2.735 60 I HA 0.155 4.127 4.170 -0.332 0.000 0.287 60 I C -2.348 173.684 176.117 -0.142 0.000 1.452 60 I CA -0.785 60.389 61.300 -0.209 0.000 1.061 60 I CB 2.135 40.035 38.000 -0.166 0.000 1.383 60 I HN -0.383 7.602 8.210 -0.094 0.169 0.425 61 T N 5.840 120.318 114.554 -0.126 0.000 2.876 61 T HA 0.439 4.707 4.350 -0.137 0.000 0.289 61 T C -1.860 172.850 174.700 0.018 0.000 1.014 61 T CA -1.712 60.334 62.100 -0.090 0.000 0.986 61 T CB 2.755 71.574 68.868 -0.081 0.000 1.021 61 T HN -0.088 8.062 8.240 -0.150 0.000 0.458 62 F N 3.633 123.453 119.950 -0.216 0.000 2.612 62 F HA 0.220 4.698 4.527 -0.082 0.000 0.332 62 F C -1.911 173.812 175.800 -0.128 0.000 1.167 62 F CA -1.652 56.257 58.000 -0.151 0.000 0.970 62 F CB 2.154 41.059 39.000 -0.158 0.000 1.234 62 F HN 0.205 8.438 8.300 -0.113 0.000 0.453 63 E N 7.062 126.984 120.200 -0.464 0.000 2.338 63 E HA 0.183 4.383 4.350 -0.250 0.000 0.272 63 E C -1.335 174.914 176.600 -0.585 0.000 1.029 63 E CA -2.573 53.595 56.400 -0.388 0.000 0.872 63 E CB 0.373 29.952 29.700 -0.202 0.000 1.015 63 E HN 0.193 8.396 8.360 -0.262 0.000 0.417 64 P HA -0.036 4.511 4.420 0.212 0.000 0.232 64 P C -1.365 175.806 177.300 -0.215 0.000 1.738 64 P CA 0.364 63.512 63.100 0.080 0.000 0.948 64 P CB -1.544 30.244 31.700 0.145 0.000 1.943 65 K N -3.682 116.536 120.400 -0.302 0.000 1.429 65 K HA 0.031 4.137 4.320 -0.358 0.000 0.089 65 K C -1.725 174.800 176.600 -0.125 0.000 2.304 65 K CA 0.881 57.006 56.287 -0.270 0.000 1.024 65 K CB 1.547 33.902 32.500 -0.241 0.000 2.538 65 K HN 0.488 8.384 8.250 -0.418 0.103 0.354 66 T N -0.787 113.676 114.554 -0.152 0.000 2.916 66 T HA 0.368 4.758 4.350 0.067 0.000 0.305 66 T C -1.754 172.936 174.700 -0.016 0.000 1.119 66 T CA -0.691 61.394 62.100 -0.024 0.000 1.008 66 T CB 3.227 72.093 68.868 -0.003 0.000 1.129 66 T HN -0.844 7.130 8.240 -0.257 0.112 0.480 67 C N 2.442 121.841 119.300 0.166 0.000 2.388 67 C HA 0.159 4.910 4.460 0.485 0.000 0.362 67 C C -1.197 173.885 174.990 0.153 0.000 1.266 67 C CA -1.978 57.215 59.018 0.291 0.000 2.028 67 C CB 0.691 28.605 27.740 0.290 0.000 2.440 67 C HN 0.368 8.700 8.230 0.171 0.000 0.547 68 I N 4.558 125.207 120.570 0.131 0.000 2.389 68 I HA 0.275 4.480 4.170 0.059 0.000 0.288 68 I C -0.388 175.741 176.117 0.019 0.000 0.999 68 I CA -1.912 59.421 61.300 0.055 0.000 1.129 68 I CB 0.560 38.566 38.000 0.009 0.000 1.288 68 I HN -0.272 8.053 8.210 0.192 0.000 0.444 69 I N 2.903 123.488 120.570 0.025 0.000 3.503 69 I HA 0.021 4.112 4.170 -0.131 0.000 0.240 69 I C 0.280 176.352 176.117 -0.076 0.000 1.315 69 I CA -0.780 60.500 61.300 -0.033 0.000 0.759 69 I CB 1.087 39.149 38.000 0.104 0.000 1.733 69 I HN -0.063 8.182 8.210 0.058 0.000 0.854 70 Y N 0.044 120.355 120.300 0.018 0.000 2.181 70 Y HA -0.314 4.235 4.550 -0.002 0.000 0.288 70 Y C -0.408 175.498 175.900 0.011 0.000 1.146 70 Y CA 2.129 60.232 58.100 0.006 0.000 1.164 70 Y CB 0.099 38.560 38.460 0.001 0.000 0.982 70 Y HN 0.157 8.531 8.280 0.157 0.000 0.515 71 A N -2.373 120.556 122.820 0.180 0.000 1.709 71 A HA -0.039 4.325 4.320 0.073 0.000 0.237 71 A C -1.831 175.805 177.584 0.086 0.000 2.004 71 A CA 0.064 52.162 52.037 0.101 0.000 1.949 71 A CB -0.352 18.698 19.000 0.084 0.000 0.570 71 A HN -0.650 7.631 8.150 0.218 0.000 0.908 72 N N -2.713 116.035 118.700 0.080 0.000 2.725 72 N HA -0.231 4.535 4.740 0.042 0.000 0.249 72 N C -1.066 174.485 175.510 0.069 0.000 1.103 72 N CA 0.269 53.352 53.050 0.055 0.000 0.707 72 N CB -0.665 37.840 38.487 0.030 0.000 1.043 72 N HN -0.003 8.427 8.380 0.084 0.000 0.553 73 L N -0.352 120.945 121.223 0.124 0.000 2.617 73 L HA 0.174 4.558 4.340 0.074 0.000 0.282 73 L C -1.461 175.507 176.870 0.164 0.000 1.174 73 L CA -1.296 53.619 54.840 0.125 0.000 1.016 73 L CB 0.229 42.381 42.059 0.155 0.000 1.337 73 L HN -0.325 7.973 8.230 0.160 0.029 0.460 74 P HA 0.028 4.585 4.420 0.229 0.000 0.269 74 P C -1.180 176.233 177.300 0.188 0.000 1.601 74 P CA -0.545 62.657 63.100 0.170 0.000 0.831 74 P CB -1.736 30.012 31.700 0.079 0.000 1.688 75 N N -2.967 115.827 118.700 0.157 0.000 2.735 75 N HA -0.394 4.365 4.740 0.031 0.000 0.248 75 N C -0.657 174.867 175.510 0.023 0.000 1.083 75 N CA 0.847 53.934 53.050 0.062 0.000 0.703 75 N CB -0.092 38.416 38.487 0.035 0.000 1.005 75 N HN 0.062 8.406 8.380 0.184 0.146 0.550 76 R N 0.419 120.926 120.500 0.012 0.000 2.488 76 R HA 0.127 4.471 4.340 0.007 0.000 0.306 76 R C -1.592 174.689 176.300 -0.031 0.000 1.271 76 R CA -0.548 55.549 56.100 -0.005 0.000 1.022 76 R CB 0.247 30.544 30.300 -0.005 0.000 1.054 76 R HN 0.028 8.296 8.270 0.021 0.015 0.500 77 P HA 0.314 4.703 4.420 -0.051 0.000 0.214 77 P C -1.040 176.244 177.300 -0.027 0.000 1.849 77 P CA -1.013 62.066 63.100 -0.035 0.000 1.022 77 P CB -0.668 31.016 31.700 -0.027 0.000 1.912 78 K N 1.351 121.734 120.400 -0.028 0.000 2.097 78 K HA -0.219 4.092 4.320 -0.015 0.000 0.206 78 K C 0.089 176.676 176.600 -0.021 0.000 1.049 78 K CA 1.618 57.892 56.287 -0.021 0.000 0.933 78 K CB 0.284 32.771 32.500 -0.022 0.000 0.717 78 K HN -0.074 8.105 8.250 -0.035 0.051 0.442 79 R N -1.488 118.995 120.500 -0.028 0.000 2.585 79 R HA 0.129 4.456 4.340 -0.021 0.000 0.288 79 R C -0.900 175.381 176.300 -0.031 0.000 1.194 79 R CA -0.207 55.877 56.100 -0.025 0.000 1.006 79 R CB 1.120 31.407 30.300 -0.022 0.000 1.229 79 R HN -0.299 7.939 8.270 -0.036 0.011 0.412 80 G N 3.620 112.404 108.800 -0.028 0.000 2.352 80 G HA2 -0.128 3.818 3.960 -0.024 0.000 0.324 80 G HA3 -0.128 3.810 3.960 -0.036 0.000 0.324 80 G C -1.347 173.534 174.900 -0.032 0.000 1.249 80 G CA -0.680 44.402 45.100 -0.030 0.000 1.053 80 G HN 0.158 8.434 8.290 -0.023 0.000 0.492 81 E N 1.355 121.534 120.200 -0.034 0.000 2.202 81 E HA 0.219 4.552 4.350 -0.028 0.000 0.272 81 E C -0.863 175.709 176.600 -0.048 0.000 0.951 81 E CA -0.493 55.887 56.400 -0.033 0.000 0.813 81 E CB 1.449 31.135 29.700 -0.023 0.000 1.151 81 E HN 0.057 8.396 8.360 -0.035 0.000 0.398 82 G N 0.040 108.813 108.800 -0.045 0.000 2.533 82 G HA2 0.318 4.231 3.960 -0.079 0.000 0.304 82 G HA3 0.318 4.241 3.960 -0.063 0.000 0.304 82 G C -1.555 173.323 174.900 -0.036 0.000 1.263 82 G CA -0.715 44.350 45.100 -0.057 0.000 0.964 82 G HN 0.052 8.322 8.290 -0.034 0.000 0.479 83 I N -2.775 117.779 120.570 -0.027 0.000 2.359 83 I HA 0.239 4.394 4.170 -0.024 0.000 0.294 83 I C -1.481 174.621 176.117 -0.026 0.000 0.987 83 I CA -0.732 60.555 61.300 -0.021 0.000 1.225 83 I CB 1.448 39.432 38.000 -0.026 0.000 1.366 83 I HN -0.043 8.149 8.210 -0.030 0.000 0.466 84 N N 4.989 123.669 118.700 -0.033 0.000 2.467 84 N HA 0.020 4.703 4.740 -0.095 0.000 0.262 84 N C 0.032 175.520 175.510 -0.037 0.000 1.234 84 N CA 0.092 53.108 53.050 -0.057 0.000 0.952 84 N CB 0.920 39.383 38.487 -0.040 0.000 1.158 84 N HN 0.137 8.503 8.380 -0.023 0.000 0.463 85 V N -5.862 113.996 119.914 -0.094 0.000 3.110 85 V HA 0.132 4.343 4.120 0.152 0.000 0.368 85 V C -0.409 175.724 176.094 0.065 0.000 1.332 85 V CA -2.002 60.313 62.300 0.026 0.000 1.287 85 V CB -0.724 31.081 31.823 -0.029 0.000 1.277 85 V HN 0.255 8.314 8.190 -0.219 0.000 0.502 86 R N 2.135 122.667 120.500 0.052 0.000 4.164 86 R HA 0.001 4.351 4.340 0.029 0.007 0.195 86 R C -1.521 174.809 176.300 0.051 0.000 1.712 86 R CA -0.236 55.889 56.100 0.041 0.000 1.457 86 R CB -1.973 28.343 30.300 0.026 0.000 1.387 86 R HN -0.272 7.980 8.270 0.039 0.041 0.785 87 A N 1.468 124.299 122.820 0.018 0.000 2.530 87 A HA 0.746 5.010 4.320 -0.093 0.000 0.288 87 A C -2.106 175.323 177.584 -0.258 0.000 1.172 87 A CA -1.509 50.451 52.037 -0.128 0.000 0.733 87 A CB 3.715 22.562 19.000 -0.255 0.000 1.320 87 A HN 0.249 8.358 8.150 0.031 0.060 0.419 88 R N -1.696 118.591 120.500 -0.356 0.000 2.312 88 R HA 0.390 4.657 4.340 -0.356 -0.141 0.311 88 R C -0.981 175.004 176.300 -0.524 0.000 1.004 88 R CA -1.012 54.858 56.100 -0.383 0.000 0.902 88 R CB 1.835 31.963 30.300 -0.287 0.000 1.073 88 R HN -0.175 7.878 8.270 -0.362 0.000 0.457 89 I N 4.905 125.108 120.570 -0.611 0.000 2.378 89 I HA 0.244 4.089 4.170 -0.542 0.000 0.291 89 I C -1.739 174.050 176.117 -0.546 0.000 0.992 89 I CA -0.652 60.285 61.300 -0.605 0.000 1.154 89 I CB 2.208 39.829 38.000 -0.632 0.000 1.315 89 I HN 0.103 7.895 8.210 -0.697 0.000 0.448 90 T N 9.708 124.069 114.554 -0.321 0.000 2.792 90 T HA 0.479 4.856 4.350 -0.211 -0.154 0.280 90 T C -1.070 173.667 174.700 0.062 0.000 0.990 90 T CA -0.027 61.978 62.100 -0.159 0.000 0.960 90 T CB 1.822 70.618 68.868 -0.120 0.000 0.939 90 T HN -0.016 8.030 8.240 -0.323 0.000 0.439 91 C N 4.837 124.214 119.300 0.127 0.000 2.563 91 C HA 0.433 5.162 4.460 0.449 0.000 0.314 91 C C -1.073 174.068 174.990 0.252 0.000 1.199 91 C CA -2.039 57.136 59.018 0.262 0.000 1.564 91 C CB 2.355 30.199 27.740 0.174 0.000 2.173 91 C HN 0.048 8.315 8.230 0.061 0.000 0.485 92 F N 2.690 122.705 119.950 0.108 0.000 2.380 92 F HA 0.262 4.832 4.527 0.071 0.000 0.319 92 F C -0.714 175.120 175.800 0.057 0.000 1.113 92 F CA -1.946 56.097 58.000 0.071 0.000 1.056 92 F CB 1.192 40.224 39.000 0.054 0.000 1.289 92 F HN -0.152 8.583 8.300 0.724 0.000 0.515 93 N N -1.320 117.369 118.700 -0.018 0.000 2.738 93 N HA -0.373 4.386 4.740 0.031 0.000 0.249 93 N C -0.540 174.916 175.510 -0.089 0.000 1.047 93 N CA 0.564 53.545 53.050 -0.115 0.000 0.707 93 N CB -0.760 37.502 38.487 -0.375 0.000 0.937 93 N HN 0.527 9.038 8.380 0.219 0.000 0.545 94 C N -2.811 116.496 119.300 0.011 0.000 2.425 94 C HA -0.245 4.208 4.460 -0.012 0.000 0.277 94 C C 0.039 174.984 174.990 -0.074 0.000 1.280 94 C CA 1.932 60.951 59.018 0.000 0.000 1.744 94 C CB 0.066 27.861 27.740 0.091 0.000 1.989 94 C HN 0.129 8.398 8.230 0.067 0.000 0.491 95 Y N 0.518 120.784 120.300 -0.057 0.000 2.683 95 Y HA 0.029 4.524 4.550 -0.091 0.000 0.355 95 Y C -0.838 175.020 175.900 -0.070 0.000 1.199 95 Y CA -0.918 57.142 58.100 -0.067 0.000 1.654 95 Y CB -0.412 38.023 38.460 -0.043 0.000 1.361 95 Y HN -0.099 8.272 8.280 0.173 0.012 0.493 96 P HA 0.048 4.477 4.420 0.015 0.000 0.236 96 P C -0.583 176.767 177.300 0.084 0.000 1.709 96 P CA -1.103 62.019 63.100 0.037 0.000 0.942 96 P CB -0.269 31.419 31.700 -0.021 0.000 1.615 97 V N -1.914 118.090 119.914 0.149 0.000 3.825 97 V HA -0.489 3.699 4.120 0.114 0.000 0.544 97 V C -1.882 174.283 176.094 0.119 0.000 0.684 97 V CA 1.537 63.904 62.300 0.111 0.000 2.110 97 V CB 0.868 32.716 31.823 0.041 0.000 2.500 97 V HN -0.207 7.998 8.190 0.221 0.117 0.521 98 D N 2.157 122.610 120.400 0.088 0.000 2.359 98 D HA 0.217 4.915 4.640 0.095 0.000 0.230 98 D C 0.345 176.671 176.300 0.044 0.000 1.118 98 D CA -1.485 52.561 54.000 0.076 0.000 0.844 98 D CB 0.606 41.446 40.800 0.068 0.000 1.059 98 D HN -0.132 8.276 8.370 0.063 0.000 0.493 99 K N 4.659 125.083 120.400 0.039 0.000 2.211 99 K HA -0.179 4.153 4.320 0.020 0.000 0.203 99 K C 1.220 177.830 176.600 0.016 0.000 1.050 99 K CA 2.211 58.512 56.287 0.023 0.000 0.945 99 K CB -0.279 32.233 32.500 0.021 0.000 0.732 99 K HN 0.243 8.522 8.250 0.049 0.000 0.451 100 S N -1.079 114.630 115.700 0.016 0.000 2.368 100 S HA -0.176 4.298 4.470 0.006 0.000 0.225 100 S C 0.650 175.255 174.600 0.008 0.000 1.030 100 S CA 2.960 61.165 58.200 0.009 0.000 0.999 100 S CB 0.267 63.471 63.200 0.007 0.000 0.844 100 S HN 0.284 8.837 8.310 0.022 -0.229 0.459 101 T N -7.083 107.478 114.554 0.011 0.000 3.040 101 T HA 0.152 4.505 4.350 0.005 0.000 0.266 101 T C 0.269 174.973 174.700 0.007 0.000 1.005 101 T CA -0.642 61.463 62.100 0.008 0.000 0.906 101 T CB 1.725 70.597 68.868 0.008 0.000 1.082 101 T HN -0.854 7.546 8.240 0.016 -0.150 0.531 102 R N -2.845 117.661 120.500 0.010 0.000 3.875 102 R HA -0.421 3.989 4.340 0.011 -0.063 0.321 102 R C -0.651 175.651 176.300 0.003 0.000 1.196 102 R CA 1.166 57.270 56.100 0.007 0.000 0.868 102 R CB -2.658 27.644 30.300 0.003 0.000 1.333 102 R HN 0.085 8.257 8.270 0.014 0.106 0.522 103 K N 1.143 121.546 120.400 0.004 0.000 2.165 103 K HA 0.095 4.410 4.320 -0.009 0.000 0.270 103 K C -1.487 175.102 176.600 -0.017 0.000 1.091 103 K CA -1.698 54.586 56.287 -0.005 0.000 1.019 103 K CB 0.105 32.604 32.500 -0.003 0.000 1.101 103 K HN -0.475 7.738 8.250 0.011 0.044 0.397 104 P HA -0.137 4.267 4.420 -0.026 0.000 0.250 104 P C -1.172 176.084 177.300 -0.073 0.000 1.198 104 P CA 0.144 63.223 63.100 -0.035 0.000 1.118 104 P CB -1.169 30.514 31.700 -0.029 0.000 1.208 105 I N -0.198 120.305 120.570 -0.111 0.000 2.315 105 I HA 0.170 4.212 4.170 -0.212 0.000 0.291 105 I C -0.872 175.051 176.117 -0.323 0.000 1.006 105 I CA -0.782 60.367 61.300 -0.251 0.000 1.265 105 I CB 0.271 38.046 38.000 -0.375 0.000 1.387 105 I HN -0.408 7.760 8.210 -0.071 0.000 0.475 106 K N 6.281 126.516 120.400 -0.275 0.000 3.209 106 K HA 0.283 4.472 4.320 -0.218 0.000 0.202 106 K C -1.948 174.545 176.600 -0.178 0.000 1.109 106 K CA -0.301 55.866 56.287 -0.200 0.000 0.968 106 K CB 0.971 33.417 32.500 -0.089 0.000 0.732 106 K HN 0.304 8.415 8.250 -0.232 0.000 0.450 107 D N -0.975 119.257 120.400 -0.281 0.000 2.583 107 D HA 0.215 4.807 4.640 -0.081 0.000 0.248 107 D C -1.300 174.909 176.300 -0.152 0.000 1.209 107 D CA -1.555 52.353 54.000 -0.153 0.000 0.848 107 D CB 3.285 44.025 40.800 -0.100 0.000 1.431 107 D HN -0.541 7.533 8.370 -0.493 0.000 0.436 108 P HA 0.142 4.533 4.420 -0.049 0.000 0.285 108 P C -0.557 176.884 177.300 0.235 0.000 1.521 108 P CA 0.188 63.348 63.100 0.100 0.000 0.792 108 P CB -1.009 30.829 31.700 0.230 0.000 1.613 109 N N 0.957 119.699 118.700 0.070 0.000 2.120 109 N HA -0.295 4.533 4.740 0.145 0.000 0.188 109 N C 0.070 175.763 175.510 0.305 0.000 1.024 109 N CA 1.753 54.883 53.050 0.133 0.000 0.852 109 N CB 0.118 38.612 38.487 0.012 0.000 1.003 109 N HN 0.257 8.432 8.380 -0.082 0.155 0.424 110 H N -5.162 114.101 119.070 0.323 0.000 2.791 110 H HA -0.275 4.533 4.556 0.420 0.000 0.302 110 H C 0.956 176.410 175.328 0.210 0.000 1.198 110 H CA 1.098 57.334 56.048 0.314 0.000 1.145 110 H CB -2.696 27.187 29.762 0.202 0.000 1.385 110 H HN -0.201 8.191 8.280 0.201 0.009 0.409 111 Q N -3.228 116.750 119.800 0.297 0.000 2.084 111 Q HA -0.221 4.204 4.340 0.140 0.000 0.202 111 Q C 0.542 176.624 176.000 0.136 0.000 0.978 111 Q CA 2.452 58.361 55.803 0.177 0.000 0.844 111 Q CB 0.375 29.197 28.738 0.139 0.000 0.898 111 Q HN -0.265 8.199 8.270 0.343 0.011 0.426 112 L N -9.221 112.097 121.223 0.159 0.000 3.298 112 L HA 0.505 4.846 4.340 0.001 0.000 0.296 112 L C 0.715 177.592 176.870 0.011 0.000 1.237 112 L CA -0.734 54.131 54.840 0.042 0.000 1.038 112 L CB 0.224 42.291 42.059 0.013 0.000 1.423 112 L HN -0.853 7.528 8.230 0.264 0.008 0.605 113 V N 2.249 122.199 119.914 0.059 0.000 2.407 113 V HA -0.552 3.544 4.120 -0.040 0.000 0.248 113 V C 1.415 177.461 176.094 -0.079 0.000 1.055 113 V CA 4.852 67.142 62.300 -0.015 0.000 1.049 113 V CB -0.309 31.583 31.823 0.114 0.000 0.662 113 V HN -0.033 8.126 8.190 0.150 0.121 0.455 114 K N -1.551 118.820 120.400 -0.047 0.000 2.103 114 K HA -0.333 3.895 4.320 -0.154 0.000 0.207 114 K C 1.907 178.409 176.600 -0.165 0.000 1.048 114 K CA 3.142 59.361 56.287 -0.112 0.000 0.930 114 K CB -0.656 31.805 32.500 -0.065 0.000 0.716 114 K HN 0.035 8.290 8.250 0.026 0.010 0.444 115 R N -1.991 118.402 120.500 -0.179 0.000 2.081 115 R HA -0.279 4.129 4.340 -0.191 -0.183 0.235 115 R C 2.429 178.553 176.300 -0.292 0.000 1.131 115 R CA 3.635 59.590 56.100 -0.242 0.000 0.960 115 R CB -0.516 29.607 30.300 -0.294 0.000 0.856 115 R HN -0.576 7.504 8.270 -0.147 0.102 0.436 116 H N -0.704 118.233 119.070 -0.222 0.000 2.353 116 H HA -0.189 4.238 4.556 -0.215 0.000 0.300 116 H C 2.535 177.660 175.328 -0.338 0.000 1.090 116 H CA 3.229 59.116 56.048 -0.268 0.000 1.327 116 H CB -0.276 29.300 29.762 -0.309 0.000 1.383 116 H HN -0.824 7.289 8.280 -0.279 0.000 0.508 117 I N -0.108 120.293 120.570 -0.283 0.000 2.315 117 I HA -0.423 3.483 4.170 -0.439 0.000 0.248 117 I C 1.495 177.419 176.117 -0.323 0.000 1.117 117 I CA 2.036 63.103 61.300 -0.390 0.000 1.404 117 I CB -0.608 37.117 38.000 -0.459 0.000 1.071 117 I HN -0.487 7.561 8.210 -0.270 0.000 0.419 118 E N -0.735 119.316 120.200 -0.247 0.000 2.110 118 E HA -0.433 3.791 4.350 -0.209 0.000 0.193 118 E C 2.532 179.032 176.600 -0.168 0.000 0.988 118 E CA 3.451 59.732 56.400 -0.198 0.000 0.804 118 E CB -0.452 29.152 29.700 -0.160 0.000 0.745 118 E HN -0.397 7.823 8.360 -0.234 0.000 0.458 119 R N -0.695 119.709 120.500 -0.160 0.000 2.096 119 R HA -0.268 4.009 4.340 -0.105 0.000 0.235 119 R C 2.618 178.850 176.300 -0.113 0.000 1.127 119 R CA 3.216 59.242 56.100 -0.122 0.000 0.968 119 R CB -0.238 29.997 30.300 -0.108 0.000 0.861 119 R HN -0.624 7.529 8.270 -0.178 0.010 0.440 120 L N -2.499 118.636 121.223 -0.147 0.000 2.046 120 L HA -0.376 3.918 4.340 -0.077 0.000 0.208 120 L C 1.345 178.172 176.870 -0.071 0.000 1.077 120 L CA 2.808 57.587 54.840 -0.103 0.000 0.747 120 L CB -0.490 41.505 42.059 -0.107 0.000 0.896 120 L HN -0.705 7.305 8.230 -0.191 0.105 0.432 121 K N -3.833 116.487 120.400 -0.134 0.000 2.057 121 K HA -0.321 3.951 4.320 -0.080 0.000 0.207 121 K C 1.613 178.178 176.600 -0.058 0.000 1.049 121 K CA 2.573 58.796 56.287 -0.106 0.000 0.931 121 K CB 0.023 32.433 32.500 -0.151 0.000 0.714 121 K HN -0.732 7.309 8.250 -0.189 0.095 0.440 122 K N -3.332 117.029 120.400 -0.065 0.000 2.057 122 K HA -0.213 4.083 4.320 -0.039 0.000 0.207 122 K C 1.074 177.659 176.600 -0.026 0.000 1.049 122 K CA 1.654 57.915 56.287 -0.045 0.000 0.931 122 K CB 0.023 32.492 32.500 -0.052 0.000 0.714 122 K HN -0.759 7.358 8.250 -0.086 0.081 0.440 123 N N 0.298 118.983 118.700 -0.025 0.000 2.400 123 N HA 0.082 4.816 4.740 -0.009 0.000 0.278 123 N C -1.361 174.157 175.510 0.014 0.000 1.247 123 N CA -1.071 51.974 53.050 -0.009 0.000 0.970 123 N CB -0.475 38.001 38.487 -0.018 0.000 1.312 123 N HN -0.588 7.676 8.380 -0.040 0.092 0.488 124 P HA 0.321 4.767 4.420 0.042 0.000 0.243 124 P C -1.292 176.035 177.300 0.045 0.000 1.672 124 P CA 0.088 63.208 63.100 0.034 0.000 1.000 124 P CB -0.387 31.327 31.700 0.024 0.000 1.562 125 N N -2.231 116.498 118.700 0.049 0.000 2.294 125 N HA -0.009 4.768 4.740 0.061 0.000 0.186 125 N C -0.516 175.050 175.510 0.092 0.000 1.107 125 N CA 0.086 53.172 53.050 0.061 0.000 0.884 125 N CB 0.706 39.220 38.487 0.044 0.000 1.030 125 N HN 0.331 8.624 8.380 0.040 0.111 0.482 126 S N -0.500 115.259 115.700 0.099 0.000 2.548 126 S HA 0.108 4.684 4.470 0.178 0.000 0.286 126 S C -2.095 172.610 174.600 0.175 0.000 1.098 126 S CA -0.383 57.909 58.200 0.154 0.000 0.930 126 S CB 2.700 65.982 63.200 0.137 0.000 1.070 126 S HN -0.778 7.578 8.310 0.077 0.000 0.480 127 K N 4.152 124.678 120.400 0.211 0.000 2.234 127 K HA 0.290 4.731 4.320 0.201 0.000 0.277 127 K C -1.546 175.226 176.600 0.287 0.000 1.038 127 K CA -1.289 55.125 56.287 0.212 0.000 0.888 127 K CB 1.765 34.356 32.500 0.153 0.000 1.091 127 K HN 0.571 8.955 8.250 0.223 0.000 0.467 128 F N 7.941 127.997 119.950 0.177 0.000 2.504 128 F HA -0.110 4.631 4.527 0.357 0.000 0.369 128 F C -0.647 175.272 175.800 0.198 0.000 1.082 128 F CA 1.088 59.233 58.000 0.242 0.000 1.216 128 F CB 0.823 39.940 39.000 0.194 0.000 1.108 128 F HN 0.603 9.143 8.300 0.401 0.000 0.554 129 E N 8.174 128.155 120.200 -0.364 0.000 2.045 129 E HA 0.172 4.494 4.350 -0.048 0.000 0.195 129 E C -0.986 175.424 176.600 -0.317 0.000 0.953 129 E CA 0.003 56.258 56.400 -0.242 0.000 0.859 129 E CB 1.391 30.967 29.700 -0.207 0.000 0.854 129 E HN 0.189 8.256 8.360 -0.487 0.000 0.471 130 S N -2.275 113.140 115.700 -0.475 0.000 2.543 130 S HA 0.141 4.676 4.470 0.108 0.000 0.273 130 S C -2.541 172.057 174.600 -0.003 0.000 1.152 130 S CA -0.408 57.715 58.200 -0.128 0.000 0.910 130 S CB 2.705 65.913 63.200 0.013 0.000 1.105 130 S HN -0.604 7.403 8.310 -0.506 0.000 0.465 131 Y N 5.235 125.667 120.300 0.221 0.000 2.335 131 Y HA 0.311 5.130 4.550 0.245 -0.123 0.338 131 Y C -1.293 174.739 175.900 0.220 0.000 0.977 131 Y CA -0.971 57.312 58.100 0.305 0.000 1.114 131 Y CB 2.520 41.293 38.460 0.522 0.000 1.182 131 Y HN 0.257 8.906 8.280 0.614 0.000 0.463 132 D N 7.445 127.632 120.400 -0.355 0.000 2.349 132 D HA 0.199 4.834 4.640 -0.009 0.000 0.232 132 D C -0.890 175.248 176.300 -0.270 0.000 1.071 132 D CA -1.372 52.512 54.000 -0.193 0.000 0.832 132 D CB 2.343 43.076 40.800 -0.113 0.000 1.086 132 D HN -0.302 7.736 8.370 -0.555 0.000 0.504 133 A N 5.870 128.734 122.820 0.073 0.000 1.930 133 A HA -0.244 4.604 4.320 0.880 0.000 0.217 133 A C 0.807 178.601 177.584 0.351 0.000 1.175 133 A CA 2.552 54.821 52.037 0.387 0.000 0.627 133 A CB -0.085 18.907 19.000 -0.012 0.000 0.815 133 A HN 0.670 8.882 8.150 0.104 0.000 0.443 134 D N -2.703 117.793 120.400 0.160 0.000 2.117 134 D HA -0.201 4.542 4.640 0.172 0.000 0.197 134 D C 1.145 177.502 176.300 0.095 0.000 0.987 134 D CA 2.587 56.665 54.000 0.130 0.000 0.829 134 D CB -0.174 40.670 40.800 0.072 0.000 0.961 134 D HN -0.399 8.086 8.370 0.100 -0.055 0.460 135 S N -3.984 111.741 115.700 0.041 0.000 2.517 135 S HA 0.123 4.620 4.470 0.045 0.000 0.214 135 S C 1.571 176.175 174.600 0.007 0.000 0.991 135 S CA -0.045 58.168 58.200 0.022 0.000 0.906 135 S CB 1.895 65.094 63.200 -0.000 0.000 0.789 135 S HN 0.067 8.788 8.310 0.011 -0.404 0.513 136 G N 3.125 111.898 108.800 -0.045 0.000 2.186 136 G HA2 -0.410 3.516 3.960 -0.105 0.000 0.266 136 G HA3 -0.410 3.595 3.960 0.076 0.000 0.266 136 G C -0.386 174.433 174.900 -0.135 0.000 0.982 136 G CA 1.072 46.132 45.100 -0.068 0.000 0.670 136 G HN 0.069 8.104 8.290 -0.030 0.237 0.533 137 T N 2.409 116.862 114.554 -0.167 0.000 2.884 137 T HA -0.147 4.246 4.350 0.072 0.000 0.298 137 T C -1.838 172.847 174.700 -0.024 0.000 0.998 137 T CA 1.497 63.575 62.100 -0.036 0.000 1.124 137 T CB 1.207 70.071 68.868 -0.007 0.000 0.931 137 T HN -0.819 7.236 8.240 -0.173 0.082 0.531 138 Y N 7.491 127.829 120.300 0.064 0.000 2.328 138 Y HA 0.236 4.944 4.550 0.263 0.000 0.336 138 Y C -2.523 173.476 175.900 0.165 0.000 0.960 138 Y CA -2.389 55.852 58.100 0.236 0.000 1.134 138 Y CB 1.699 40.403 38.460 0.407 0.000 1.166 138 Y HN -0.232 8.210 8.280 0.270 0.000 0.464 139 V N 3.795 123.623 119.914 -0.143 0.000 2.487 139 V HA 1.041 5.066 4.120 -0.525 -0.220 0.298 139 V C -2.083 173.751 176.094 -0.434 0.000 1.028 139 V CA -2.813 59.254 62.300 -0.389 0.000 0.860 139 V CB 2.091 33.763 31.823 -0.251 0.000 0.991 139 V HN -0.547 7.702 8.190 0.099 0.000 0.427 140 F N 2.107 121.722 119.950 -0.558 0.000 2.643 140 F HA 0.655 5.074 4.527 -0.318 -0.082 0.314 140 F C -2.663 173.016 175.800 -0.202 0.000 1.096 140 F CA -2.357 55.426 58.000 -0.361 0.000 0.953 140 F CB 3.317 42.134 39.000 -0.306 0.000 1.345 140 F HN -0.240 7.412 8.300 -1.080 0.000 0.468 141 I N -0.939 119.669 120.570 0.064 0.000 2.406 141 I HA 0.434 4.672 4.170 -0.116 -0.138 0.290 141 I C -1.231 174.980 176.117 0.156 0.000 0.999 141 I CA -0.916 60.391 61.300 0.013 0.000 1.124 141 I CB 2.786 40.781 38.000 -0.008 0.000 1.289 141 I HN 0.850 9.161 8.210 0.169 0.000 0.441 142 V N 7.192 127.197 119.914 0.152 0.000 2.315 142 V HA 0.256 4.499 4.120 0.205 0.000 0.265 142 V C -1.969 174.242 176.094 0.195 0.000 1.019 142 V CA -1.172 61.257 62.300 0.215 0.000 0.824 142 V CB 0.524 32.524 31.823 0.295 0.000 1.072 142 V HN 0.403 8.636 8.190 0.071 0.000 0.448 143 N N 5.670 124.448 118.700 0.129 0.000 2.415 143 N HA -0.049 4.846 4.740 0.023 -0.141 0.246 143 N C -0.031 175.535 175.510 0.093 0.000 1.078 143 N CA -0.395 52.695 53.050 0.066 0.000 0.942 143 N CB 0.425 38.934 38.487 0.036 0.000 1.140 143 N HN 0.435 8.885 8.380 0.116 0.000 0.501 144 H N 2.306 121.420 119.070 0.073 0.000 2.528 144 H HA 0.232 4.823 4.556 0.059 0.000 0.282 144 H C -0.747 174.613 175.328 0.054 0.000 1.097 144 H CA -0.548 55.538 56.048 0.063 0.000 1.121 144 H CB -0.560 29.242 29.762 0.067 0.000 1.590 144 H HN 0.292 8.416 8.280 -0.260 0.000 0.553 145 A N 1.379 124.090 122.820 -0.180 0.000 1.902 145 A HA -0.279 3.946 4.320 -0.158 0.000 0.217 145 A C -0.924 176.653 177.584 -0.011 0.000 1.181 145 A CA 1.469 53.435 52.037 -0.118 0.000 0.623 145 A CB -0.200 18.740 19.000 -0.099 0.000 0.818 145 A HN 0.104 8.216 8.150 -0.179 -0.070 0.443 146 A N -0.594 122.235 122.820 0.015 0.000 2.328 146 A HA -0.006 4.327 4.320 0.023 0.000 0.284 146 A C -1.166 176.449 177.584 0.052 0.000 1.160 146 A CA -0.344 51.711 52.037 0.030 0.000 0.818 146 A CB 0.355 19.372 19.000 0.028 0.000 1.087 146 A HN -0.171 7.977 8.150 0.012 0.009 0.504 147 E N 1.431 121.658 120.200 0.045 0.000 2.222 147 E HA 0.183 4.569 4.350 0.060 0.000 0.267 147 E C -0.256 176.366 176.600 0.036 0.000 0.884 147 E CA -0.694 55.736 56.400 0.049 0.000 0.764 147 E CB 1.954 31.684 29.700 0.051 0.000 1.169 147 E HN 0.370 8.751 8.360 0.035 0.000 0.413 148 Q N 1.330 121.151 119.800 0.035 0.000 2.444 148 Q HA 0.095 4.450 4.340 0.026 0.000 0.206 148 Q C -0.465 175.549 176.000 0.023 0.000 0.948 148 Q CA 1.303 57.122 55.803 0.028 0.000 0.946 148 Q CB 0.273 29.027 28.738 0.027 0.000 1.027 148 Q HN 0.414 8.709 8.270 0.040 0.000 0.513 149 T N 0.000 114.569 114.554 0.025 0.000 3.816 149 T HA 0.000 4.361 4.350 0.017 0.000 0.228 149 T CA 0.000 62.112 62.100 0.020 0.000 1.349 149 T CB 0.000 68.879 68.868 0.019 0.000 0.612 149 T HN 0.000 8.160 8.240 0.029 0.098 0.658