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 2eqo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMNA AVVRRTQEAL GKVIRRPPLT EKLLSKPPFR YLHDIITEVI DATA SEQUENCE RMTGFMKGLY TDAEMKSDNV KDKDAKISFL QKAIDVVVMV SGEPLLAKPA DATA SEQUENCE RIVAGHEPER TNELLQIIGK CCLNKLSSDD AVRRVLAGEK 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 3.366 119.068 115.700 0.002 0.000 2.532 2 S HA 0.283 4.755 4.470 0.002 0.000 0.256 2 S C -1.428 173.173 174.600 0.002 0.000 1.298 2 S CA -0.028 58.173 58.200 0.002 0.000 1.166 2 S CB 0.752 63.953 63.200 0.002 0.000 1.022 2 S HN -0.017 8.294 8.310 0.002 0.000 0.480 3 S N 2.260 117.961 115.700 0.003 0.000 2.566 3 S HA 0.341 4.813 4.470 0.003 0.000 0.298 3 S C -0.109 174.493 174.600 0.004 0.000 1.083 3 S CA -0.174 58.028 58.200 0.003 0.000 0.978 3 S CB 1.565 64.767 63.200 0.003 0.000 1.073 3 S HN 0.120 8.431 8.310 0.003 0.000 0.491 4 G N 1.990 110.793 108.800 0.004 0.000 2.609 4 G HA2 -0.100 3.864 3.960 0.006 0.000 0.082 4 G HA3 -0.100 3.863 3.960 0.005 0.000 0.082 4 G C -1.523 173.381 174.900 0.006 0.000 1.075 4 G CA 0.162 45.265 45.100 0.005 0.000 1.172 4 G HN -0.231 8.061 8.290 0.004 0.000 0.532 5 S N -0.058 115.646 115.700 0.006 0.000 3.749 5 S HA -0.107 4.366 4.470 0.006 0.000 0.348 5 S C -0.296 174.309 174.600 0.008 0.000 1.045 5 S CA -0.077 58.126 58.200 0.006 0.000 1.051 5 S CB 0.100 63.303 63.200 0.005 0.000 0.898 5 S HN -0.074 8.239 8.310 0.006 0.000 0.472 6 S N -0.497 115.209 115.700 0.009 0.000 2.694 6 S HA 0.065 4.541 4.470 0.012 0.000 0.225 6 S C 1.264 175.872 174.600 0.014 0.000 1.012 6 S CA 0.583 58.790 58.200 0.012 0.000 0.896 6 S CB 0.812 64.020 63.200 0.013 0.000 0.838 6 S HN -0.208 8.107 8.310 0.009 0.000 0.604 7 G N 1.093 109.902 108.800 0.013 0.000 2.906 7 G HA2 -0.144 3.824 3.960 0.013 0.000 0.196 7 G HA3 -0.144 4.042 3.960 0.017 -0.216 0.196 7 G C -0.948 173.961 174.900 0.015 0.000 2.215 7 G CA -0.390 44.718 45.100 0.015 0.000 1.518 7 G HN -0.293 8.004 8.290 0.012 0.000 0.495 8 M N 3.291 122.902 119.600 0.018 0.000 2.882 8 M HA -0.165 4.326 4.480 0.018 0.000 0.389 8 M C -0.291 176.017 176.300 0.012 0.000 1.812 8 M CA 0.023 55.333 55.300 0.017 0.000 1.236 8 M CB -0.986 31.625 32.600 0.018 0.000 2.103 8 M HN -0.080 8.223 8.290 0.021 0.000 0.475 9 N N 5.543 124.249 118.700 0.012 0.000 2.502 9 N HA 0.147 4.892 4.740 0.008 0.000 0.280 9 N C -0.370 175.144 175.510 0.008 0.000 1.223 9 N CA -0.570 52.485 53.050 0.009 0.000 0.966 9 N CB 2.060 40.553 38.487 0.009 0.000 1.203 9 N HN -0.469 7.919 8.380 0.013 0.000 0.565 10 A N -0.951 121.873 122.820 0.007 0.000 2.016 10 A HA -0.180 4.144 4.320 0.006 0.000 0.217 10 A C 1.108 178.696 177.584 0.007 0.000 1.162 10 A CA 2.329 54.369 52.037 0.006 0.000 0.662 10 A CB 0.151 19.154 19.000 0.004 0.000 0.812 10 A HN 0.436 8.590 8.150 0.006 0.000 0.450 11 A N -1.008 121.816 122.820 0.007 0.000 1.835 11 A HA -0.312 4.012 4.320 0.006 0.000 0.215 11 A C 1.554 179.144 177.584 0.009 0.000 1.199 11 A CA 2.830 54.872 52.037 0.007 0.000 0.615 11 A CB -1.315 17.689 19.000 0.006 0.000 0.838 11 A HN -0.141 7.990 8.150 0.007 0.022 0.444 12 V N -3.720 116.200 119.914 0.010 0.000 2.613 12 V HA -0.369 3.758 4.120 0.012 0.000 0.259 12 V C 1.108 177.212 176.094 0.015 0.000 1.099 12 V CA 2.519 64.827 62.300 0.013 0.000 1.115 12 V CB 0.036 31.869 31.823 0.015 0.000 0.686 12 V HN -0.013 8.183 8.190 0.010 0.000 0.481 13 V N -1.189 118.734 119.914 0.014 0.000 2.426 13 V HA -0.117 4.292 4.120 0.021 -0.276 0.242 13 V C 2.061 178.165 176.094 0.016 0.000 1.036 13 V CA 3.248 65.557 62.300 0.016 0.000 1.044 13 V CB -0.221 31.609 31.823 0.012 0.000 0.688 13 V HN -1.046 6.978 8.190 0.012 0.173 0.462 14 R N -0.274 120.233 120.500 0.012 0.000 2.200 14 R HA -0.346 4.000 4.340 0.012 0.000 0.234 14 R C 2.489 178.795 176.300 0.011 0.000 1.127 14 R CA 2.682 58.788 56.100 0.011 0.000 0.989 14 R CB -0.527 29.777 30.300 0.007 0.000 0.869 14 R HN 0.037 8.243 8.270 0.010 0.070 0.459 15 R N -3.394 117.112 120.500 0.011 0.000 2.093 15 R HA -0.059 4.454 4.340 0.006 -0.169 0.224 15 R C 1.902 178.209 176.300 0.012 0.000 1.101 15 R CA 2.985 59.090 56.100 0.009 0.000 0.979 15 R CB -0.184 30.121 30.300 0.008 0.000 0.877 15 R HN -0.351 7.875 8.270 0.012 0.050 0.441 16 T N 3.284 117.849 114.554 0.019 0.000 2.770 16 T HA -0.215 4.148 4.350 0.022 0.000 0.263 16 T C 1.676 176.393 174.700 0.030 0.000 1.039 16 T CA 4.172 66.289 62.100 0.027 0.000 1.142 16 T CB -0.787 68.105 68.868 0.040 0.000 0.868 16 T HN -0.263 7.887 8.240 0.020 0.102 0.435 17 Q N -0.196 119.622 119.800 0.030 0.000 2.173 17 Q HA -0.493 3.872 4.340 0.042 0.000 0.208 17 Q C 1.869 177.882 176.000 0.022 0.000 0.989 17 Q CA 3.764 59.585 55.803 0.030 0.000 0.872 17 Q CB -0.189 28.564 28.738 0.024 0.000 0.909 17 Q HN 0.028 8.315 8.270 0.027 0.000 0.420 18 E N -3.466 116.742 120.200 0.014 0.000 2.166 18 E HA -0.112 4.243 4.350 0.008 0.000 0.192 18 E C 2.092 178.694 176.600 0.003 0.000 0.967 18 E CA 1.580 57.984 56.400 0.007 0.000 0.840 18 E CB -0.454 29.248 29.700 0.003 0.000 0.795 18 E HN -0.678 7.669 8.360 0.014 0.021 0.470 19 A N 0.853 123.675 122.820 0.003 0.000 1.873 19 A HA -0.250 4.063 4.320 -0.012 0.000 0.218 19 A C 2.096 179.678 177.584 -0.004 0.000 1.193 19 A CA 2.933 54.968 52.037 -0.004 0.000 0.629 19 A CB -0.308 18.691 19.000 -0.001 0.000 0.826 19 A HN -0.160 7.918 8.150 0.007 0.076 0.447 20 L N -4.765 116.463 121.223 0.008 0.000 2.307 20 L HA -0.033 4.307 4.340 0.000 0.000 0.211 20 L C 2.204 179.079 176.870 0.009 0.000 1.099 20 L CA 1.021 55.866 54.840 0.008 0.000 0.816 20 L CB 0.018 42.087 42.059 0.016 0.000 0.952 20 L HN 0.216 8.455 8.230 0.016 0.000 0.455 21 G N -0.433 108.375 108.800 0.014 0.000 2.503 21 G HA2 -0.428 3.543 3.960 0.019 0.000 0.221 21 G HA3 -0.428 3.684 3.960 0.015 -0.144 0.221 21 G C 0.852 175.756 174.900 0.007 0.000 1.131 21 G CA 2.139 47.248 45.100 0.014 0.000 0.756 21 G HN -0.340 7.892 8.290 0.016 0.068 0.572 22 K N -0.436 119.964 120.400 0.001 0.000 2.017 22 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 22 K C 2.099 178.696 176.600 -0.005 0.000 1.035 22 K CA 1.741 58.026 56.287 -0.003 0.000 0.947 22 K CB 0.155 32.650 32.500 -0.009 0.000 0.749 22 K HN -0.903 7.327 8.250 -0.000 0.020 0.443 23 V N -2.956 116.952 119.914 -0.009 0.000 2.277 23 V HA -0.380 3.734 4.120 -0.011 0.000 0.255 23 V C 0.928 177.021 176.094 -0.001 0.000 1.074 23 V CA 2.778 65.073 62.300 -0.008 0.000 1.058 23 V CB 0.388 32.204 31.823 -0.013 0.000 0.656 23 V HN -0.351 7.831 8.190 -0.013 0.000 0.449 24 I N -10.526 110.044 120.570 -0.000 0.000 3.002 24 I HA 0.303 4.474 4.170 0.001 0.000 0.310 24 I C -1.680 174.437 176.117 0.001 0.000 1.087 24 I CA -2.492 58.807 61.300 -0.001 0.000 1.017 24 I CB 3.270 41.265 38.000 -0.008 0.000 1.226 24 I HN -0.329 7.877 8.210 -0.001 0.003 0.443 25 R N -0.902 119.599 120.500 0.001 0.000 2.164 25 R HA 0.099 4.444 4.340 0.009 0.000 0.198 25 R C -0.407 175.898 176.300 0.009 0.000 1.028 25 R CA 0.805 56.909 56.100 0.007 0.000 1.083 25 R CB 2.227 32.531 30.300 0.007 0.000 1.026 25 R HN 0.436 8.705 8.270 -0.001 0.000 0.514 26 R N -2.488 118.012 120.500 -0.001 0.000 2.807 26 R HA 0.407 4.829 4.340 0.016 -0.072 0.276 26 R C -2.746 173.528 176.300 -0.043 0.000 0.979 26 R CA -2.986 53.112 56.100 -0.003 0.000 0.928 26 R CB 0.519 30.821 30.300 0.003 0.000 1.191 26 R HN -0.302 7.965 8.270 -0.005 0.000 0.471 27 P HA 0.105 4.547 4.420 0.036 0.000 0.273 27 P C -1.712 175.638 177.300 0.084 0.000 1.250 27 P CA -1.694 61.419 63.100 0.022 0.000 0.793 27 P CB -0.833 30.905 31.700 0.063 0.000 1.011 28 P HA -0.007 4.458 4.420 0.076 0.000 0.271 28 P C -0.435 176.960 177.300 0.158 0.000 1.226 28 P CA -0.336 62.828 63.100 0.107 0.000 0.765 28 P CB 0.691 32.438 31.700 0.077 0.000 0.835 29 L N 4.407 125.703 121.223 0.122 0.000 2.342 29 L HA 0.220 4.686 4.340 0.209 0.000 0.285 29 L C 0.403 177.313 176.870 0.065 0.000 1.095 29 L CA -0.574 54.342 54.840 0.127 0.000 0.843 29 L CB -0.765 41.350 42.059 0.095 0.000 1.201 29 L HN 0.107 8.389 8.230 0.087 0.000 0.445 30 T N -0.743 113.832 114.554 0.035 0.000 2.856 30 T HA 0.247 4.603 4.350 0.009 0.000 0.283 30 T C 0.334 175.021 174.700 -0.022 0.000 1.008 30 T CA -2.211 59.887 62.100 -0.002 0.000 0.997 30 T CB 3.425 72.280 68.868 -0.021 0.000 0.992 30 T HN -0.352 7.909 8.240 0.034 0.000 0.454 31 E N 4.829 125.021 120.200 -0.014 0.000 2.187 31 E HA -0.487 3.858 4.350 -0.008 0.000 0.199 31 E C 1.061 177.640 176.600 -0.035 0.000 1.004 31 E CA 3.574 59.965 56.400 -0.016 0.000 0.813 31 E CB -0.155 29.539 29.700 -0.009 0.000 0.736 31 E HN 0.656 9.012 8.360 -0.007 0.000 0.468 32 K N -2.477 117.893 120.400 -0.050 0.000 1.975 32 K HA -0.204 4.084 4.320 -0.053 0.000 0.210 32 K C 2.019 178.546 176.600 -0.122 0.000 1.041 32 K CA 2.523 58.768 56.287 -0.070 0.000 0.942 32 K CB -0.286 32.175 32.500 -0.065 0.000 0.729 32 K HN -0.287 7.910 8.250 -0.044 0.027 0.439 33 L N -1.515 119.593 121.223 -0.191 0.000 2.261 33 L HA -0.308 3.804 4.340 -0.381 0.000 0.216 33 L C 1.676 178.335 176.870 -0.353 0.000 1.114 33 L CA 2.515 57.117 54.840 -0.397 0.000 0.777 33 L CB 0.025 41.711 42.059 -0.622 0.000 0.910 33 L HN -0.598 7.539 8.230 -0.156 0.000 0.440 34 L N -5.076 116.056 121.223 -0.152 0.000 2.313 34 L HA -0.231 4.110 4.340 0.002 0.000 0.214 34 L C 0.692 177.545 176.870 -0.028 0.000 1.119 34 L CA 2.052 56.867 54.840 -0.041 0.000 0.809 34 L CB 0.096 42.158 42.059 0.005 0.000 0.933 34 L HN 0.183 8.290 8.230 -0.119 0.051 0.449 35 S N -3.099 112.570 115.700 -0.051 0.000 2.497 35 S HA 0.033 4.498 4.470 -0.008 0.000 0.221 35 S C 0.790 175.367 174.600 -0.039 0.000 1.037 35 S CA 1.465 59.648 58.200 -0.028 0.000 0.920 35 S CB 1.153 64.341 63.200 -0.021 0.000 0.800 35 S HN -0.144 7.944 8.310 -0.076 0.177 0.505 36 K N 0.432 120.786 120.400 -0.078 0.000 3.045 36 K HA 0.377 4.661 4.320 -0.059 0.000 0.211 36 K C -2.311 174.221 176.600 -0.113 0.000 1.141 36 K CA -3.370 52.868 56.287 -0.081 0.000 1.036 36 K CB 0.598 33.052 32.500 -0.077 0.000 0.851 36 K HN -0.137 8.048 8.250 -0.108 0.000 0.462 37 P HA 0.163 4.418 4.420 -0.299 -0.014 0.269 37 P C -1.965 175.370 177.300 0.059 0.000 1.252 37 P CA -1.889 61.168 63.100 -0.072 0.000 0.780 37 P CB -0.835 30.921 31.700 0.092 0.000 0.829 38 P HA 0.026 4.502 4.420 0.093 0.000 0.271 38 P C 0.509 177.928 177.300 0.198 0.000 1.218 38 P CA -1.522 61.652 63.100 0.123 0.000 0.780 38 P CB 0.959 32.721 31.700 0.102 0.000 0.901 39 F N 4.143 124.128 119.950 0.058 0.000 2.167 39 F HA -0.547 4.029 4.527 0.082 0.000 0.301 39 F C 0.881 176.727 175.800 0.077 0.000 1.066 39 F CA 4.306 62.342 58.000 0.061 0.000 1.285 39 F CB 0.430 39.442 39.000 0.020 0.000 1.032 39 F HN 0.150 8.626 8.300 0.293 0.000 0.495 40 R N -1.548 119.079 120.500 0.211 0.000 2.057 40 R HA -0.412 3.953 4.340 0.040 0.000 0.229 40 R C 1.407 177.740 176.300 0.055 0.000 1.136 40 R CA 3.533 59.692 56.100 0.098 0.000 0.952 40 R CB -0.447 29.922 30.300 0.114 0.000 0.848 40 R HN -0.171 8.238 8.270 0.280 0.029 0.430 41 Y N 0.466 120.764 120.300 -0.003 0.000 2.040 41 Y HA -0.392 4.157 4.550 -0.002 0.000 0.275 41 Y C 2.240 178.132 175.900 -0.012 0.000 1.171 41 Y CA 3.365 61.463 58.100 -0.004 0.000 1.123 41 Y CB -0.507 37.955 38.460 0.003 0.000 0.963 41 Y HN -0.819 7.542 8.280 0.247 0.067 0.493 42 L N -3.494 117.739 121.223 0.017 0.000 2.042 42 L HA -0.564 3.689 4.340 -0.145 0.000 0.210 42 L C 2.004 178.795 176.870 -0.132 0.000 1.076 42 L CA 3.297 58.086 54.840 -0.085 0.000 0.749 42 L CB -0.660 41.395 42.059 -0.008 0.000 0.893 42 L HN -0.460 7.883 8.230 0.188 0.000 0.432 43 H N -0.256 118.645 119.070 -0.282 0.000 2.321 43 H HA -0.482 3.969 4.556 -0.176 0.000 0.295 43 H C 2.367 177.599 175.328 -0.161 0.000 1.102 43 H CA 3.965 59.844 56.048 -0.282 0.000 1.266 43 H CB -0.357 29.117 29.762 -0.480 0.000 1.363 43 H HN -0.631 7.472 8.280 -0.176 0.071 0.492 44 D N -0.994 119.400 120.400 -0.010 0.000 2.092 44 D HA -0.291 4.351 4.640 0.003 0.000 0.193 44 D C 2.584 178.841 176.300 -0.071 0.000 0.994 44 D CA 4.075 58.041 54.000 -0.057 0.000 0.828 44 D CB -0.140 40.572 40.800 -0.146 0.000 0.963 44 D HN -0.563 7.764 8.370 -0.066 0.004 0.450 45 I N 0.090 120.563 120.570 -0.162 0.000 2.099 45 I HA -0.558 3.547 4.170 -0.109 0.000 0.239 45 I C 2.134 178.237 176.117 -0.023 0.000 1.066 45 I CA 4.300 65.529 61.300 -0.118 0.000 1.324 45 I CB -0.048 37.854 38.000 -0.162 0.000 1.037 45 I HN -0.920 7.129 8.210 -0.269 0.000 0.401 46 I N -0.950 119.618 120.570 -0.003 0.000 2.091 46 I HA -0.652 3.553 4.170 0.060 0.000 0.240 46 I C 2.058 178.233 176.117 0.098 0.000 1.046 46 I CA 4.366 65.700 61.300 0.057 0.000 1.306 46 I CB -0.589 37.450 38.000 0.065 0.000 1.018 46 I HN 0.066 8.254 8.210 -0.037 0.000 0.404 47 T N -1.714 112.908 114.554 0.113 0.000 2.746 47 T HA -0.373 4.079 4.350 0.170 0.000 0.267 47 T C 2.060 176.810 174.700 0.083 0.000 1.039 47 T CA 3.230 65.409 62.100 0.132 0.000 1.142 47 T CB -0.360 68.599 68.868 0.151 0.000 0.866 47 T HN -0.299 8.006 8.240 0.108 0.000 0.444 48 E N 1.630 121.859 120.200 0.048 0.000 2.070 48 E HA -0.380 3.987 4.350 0.028 0.000 0.197 48 E C 2.476 179.101 176.600 0.041 0.000 1.004 48 E CA 2.769 59.186 56.400 0.028 0.000 0.805 48 E CB -0.704 28.995 29.700 -0.001 0.000 0.744 48 E HN -0.028 8.284 8.360 0.037 0.070 0.451 49 V N -1.183 118.763 119.914 0.053 0.000 2.282 49 V HA -0.446 3.708 4.120 0.057 0.000 0.249 49 V C 2.161 178.305 176.094 0.084 0.000 1.057 49 V CA 4.922 67.267 62.300 0.074 0.000 1.032 49 V CB -0.878 31.011 31.823 0.111 0.000 0.645 49 V HN 0.037 8.256 8.190 0.049 0.000 0.447 50 I N -3.904 116.715 120.570 0.081 0.000 2.454 50 I HA -0.333 3.894 4.170 0.065 -0.019 0.254 50 I C 2.339 178.489 176.117 0.054 0.000 1.156 50 I CA 3.376 64.715 61.300 0.065 0.000 1.433 50 I CB -0.730 37.308 38.000 0.063 0.000 1.082 50 I HN -0.732 7.530 8.210 0.086 0.000 0.432 51 R N -0.219 120.312 120.500 0.051 0.000 2.254 51 R HA -0.043 4.318 4.340 0.036 0.000 0.195 51 R C 0.763 177.082 176.300 0.032 0.000 0.957 51 R CA 2.239 58.362 56.100 0.038 0.000 1.024 51 R CB 0.470 30.791 30.300 0.035 0.000 0.952 51 R HN -0.314 7.827 8.270 0.055 0.162 0.484 52 M N -0.622 119.000 119.600 0.035 0.000 2.384 52 M HA -0.016 4.477 4.480 0.021 0.000 0.258 52 M C 1.717 178.036 176.300 0.031 0.000 1.130 52 M CA 2.322 57.638 55.300 0.028 0.000 1.187 52 M CB 0.466 33.080 32.600 0.023 0.000 1.307 52 M HN 0.340 8.407 8.290 0.043 0.249 0.468 53 T N -4.671 109.910 114.554 0.045 0.000 3.042 53 T HA 0.047 4.417 4.350 0.033 0.000 0.245 53 T C 1.529 176.271 174.700 0.068 0.000 1.029 53 T CA 0.121 62.251 62.100 0.049 0.000 1.120 53 T CB 1.781 70.678 68.868 0.048 0.000 0.917 53 T HN 0.206 8.371 8.240 0.055 0.107 0.467 54 G N 0.625 109.477 108.800 0.086 0.000 2.278 54 G HA2 -0.262 3.903 3.960 0.051 0.000 0.210 54 G HA3 -0.262 3.735 3.960 0.061 0.000 0.210 54 G C -1.373 173.585 174.900 0.097 0.000 1.000 54 G CA -0.392 44.752 45.100 0.073 0.000 0.635 54 G HN -0.114 8.115 8.290 0.091 0.115 0.495 55 F N 4.647 124.582 119.950 -0.025 0.000 2.480 55 F HA -0.535 3.967 4.527 -0.041 0.000 0.409 55 F C 0.490 176.255 175.800 -0.059 0.000 0.979 55 F CA 1.879 59.855 58.000 -0.040 0.000 1.184 55 F CB 0.304 39.281 39.000 -0.038 0.000 0.925 55 F HN -0.826 7.557 8.300 0.258 0.072 0.543 56 M N 0.592 119.797 119.600 -0.658 0.000 2.353 56 M HA -0.514 3.607 4.480 -0.599 0.000 0.202 56 M C -0.146 175.970 176.300 -0.306 0.000 0.434 56 M CA 0.734 55.673 55.300 -0.602 0.000 0.477 56 M CB -2.799 29.363 32.600 -0.730 0.000 1.592 56 M HN 0.340 8.231 8.290 -0.666 0.000 0.895 57 K N 1.406 121.696 120.400 -0.183 0.000 2.103 57 K HA -0.185 4.101 4.320 -0.056 0.000 0.204 57 K C 0.018 176.563 176.600 -0.092 0.000 1.052 57 K CA 2.085 58.319 56.287 -0.089 0.000 0.945 57 K CB 0.041 32.516 32.500 -0.042 0.000 0.722 57 K HN 0.265 8.409 8.250 -0.177 0.000 0.443 58 G N -2.809 105.913 108.800 -0.129 0.000 3.371 58 G HA2 0.147 4.067 3.960 -0.067 0.000 0.248 58 G HA3 0.147 4.049 3.960 -0.096 0.000 0.248 58 G C -0.150 174.652 174.900 -0.162 0.000 1.161 58 G CA -0.952 44.083 45.100 -0.109 0.000 0.796 58 G HN 0.034 8.230 8.290 -0.156 0.000 0.539 59 L N -1.108 119.953 121.223 -0.270 0.000 2.145 59 L HA 0.067 4.202 4.340 -0.342 0.000 0.201 59 L C -0.716 175.922 176.870 -0.386 0.000 1.075 59 L CA 1.234 55.810 54.840 -0.439 0.000 0.773 59 L CB 0.746 42.359 42.059 -0.743 0.000 0.936 59 L HN -0.837 7.041 8.230 -0.272 0.188 0.451 60 Y N -4.800 115.453 120.300 -0.079 0.000 2.420 60 Y HA 0.214 4.940 4.550 -0.018 -0.187 0.334 60 Y C 0.370 176.276 175.900 0.011 0.000 1.094 60 Y CA -1.718 56.370 58.100 -0.020 0.000 1.126 60 Y CB 1.915 40.385 38.460 0.016 0.000 1.217 60 Y HN -0.624 7.536 8.280 -0.199 0.000 0.462 61 T N -0.979 113.707 114.554 0.220 0.000 2.893 61 T HA 0.268 4.676 4.350 0.097 0.000 0.279 61 T C 1.039 175.811 174.700 0.120 0.000 0.991 61 T CA -2.621 59.556 62.100 0.128 0.000 0.950 61 T CB 2.012 70.937 68.868 0.095 0.000 1.223 61 T HN -0.187 8.361 8.240 0.268 -0.148 0.585 62 D N -1.063 119.385 120.400 0.080 0.000 2.149 62 D HA -0.389 4.291 4.640 0.066 0.000 0.198 62 D C 1.120 177.458 176.300 0.063 0.000 0.990 62 D CA 3.644 57.682 54.000 0.064 0.000 0.839 62 D CB -0.408 40.418 40.800 0.043 0.000 0.948 62 D HN 0.462 8.872 8.370 0.066 0.000 0.460 63 A N 0.669 123.530 122.820 0.067 0.000 1.832 63 A HA -0.282 4.062 4.320 0.041 0.000 0.214 63 A C 2.466 180.097 177.584 0.078 0.000 1.204 63 A CA 2.407 54.480 52.037 0.060 0.000 0.606 63 A CB -0.293 18.742 19.000 0.059 0.000 0.849 63 A HN -0.575 7.604 8.150 0.070 0.014 0.445 64 E N -1.206 119.067 120.200 0.121 0.000 2.070 64 E HA -0.431 4.011 4.350 0.152 0.000 0.197 64 E C 2.110 178.795 176.600 0.140 0.000 1.004 64 E CA 2.580 59.072 56.400 0.153 0.000 0.805 64 E CB -0.147 29.682 29.700 0.216 0.000 0.744 64 E HN -0.771 7.666 8.360 0.129 0.000 0.451 65 M N -5.303 114.386 119.600 0.148 0.000 2.192 65 M HA -0.321 4.280 4.480 0.202 0.000 0.259 65 M C 0.758 177.127 176.300 0.114 0.000 1.071 65 M CA 1.286 56.683 55.300 0.162 0.000 1.082 65 M CB -0.082 32.599 32.600 0.134 0.000 1.373 65 M HN -0.137 8.249 8.290 0.160 0.000 0.408 66 K N -1.002 119.419 120.400 0.036 0.000 2.263 66 K HA 0.060 4.323 4.320 -0.095 0.000 0.282 66 K C 0.274 176.782 176.600 -0.154 0.000 1.089 66 K CA -0.498 55.752 56.287 -0.062 0.000 0.907 66 K CB -0.664 31.815 32.500 -0.034 0.000 1.148 66 K HN -0.427 7.711 8.250 0.055 0.145 0.470 67 S N 4.958 120.399 115.700 -0.433 0.000 2.374 67 S HA -0.485 3.701 4.470 -0.472 0.000 0.227 67 S C 1.171 175.645 174.600 -0.209 0.000 1.037 67 S CA 3.501 61.371 58.200 -0.550 0.000 1.024 67 S CB 0.008 62.684 63.200 -0.873 0.000 0.861 67 S HN 0.335 8.334 8.310 -0.519 0.000 0.456 68 D N -0.548 119.753 120.400 -0.165 0.000 2.192 68 D HA -0.352 4.235 4.640 -0.089 0.000 0.189 68 D C 1.237 177.496 176.300 -0.068 0.000 1.007 68 D CA 2.448 56.391 54.000 -0.095 0.000 0.859 68 D CB -1.003 39.753 40.800 -0.073 0.000 0.936 68 D HN 0.025 8.274 8.370 -0.192 0.006 0.447 69 N N -1.501 117.166 118.700 -0.055 0.000 2.091 69 N HA -0.247 4.478 4.740 -0.024 0.000 0.193 69 N C 0.350 175.841 175.510 -0.031 0.000 1.021 69 N CA 1.752 54.785 53.050 -0.028 0.000 0.862 69 N CB 0.319 38.803 38.487 -0.004 0.000 1.018 69 N HN -0.507 7.838 8.380 -0.061 -0.002 0.429 70 V N 0.938 120.828 119.914 -0.039 0.000 2.479 70 V HA -0.236 3.862 4.120 -0.037 0.000 0.281 70 V C -1.215 174.819 176.094 -0.101 0.000 1.031 70 V CA 1.604 63.872 62.300 -0.054 0.000 1.038 70 V CB -0.185 31.620 31.823 -0.029 0.000 0.981 70 V HN 0.022 8.079 8.190 -0.047 0.105 0.478 71 K N 5.621 125.957 120.400 -0.107 0.000 2.585 71 K HA -0.017 4.224 4.320 -0.132 0.000 0.198 71 K C -0.712 175.809 176.600 -0.131 0.000 1.403 71 K CA 0.257 56.476 56.287 -0.114 0.000 1.021 71 K CB 1.705 34.162 32.500 -0.071 0.000 1.558 71 K HN 0.246 8.445 8.250 -0.085 0.000 0.524 72 D N 1.298 121.637 120.400 -0.101 0.000 2.341 72 D HA 0.062 4.652 4.640 -0.084 0.000 0.245 72 D C 0.857 177.083 176.300 -0.124 0.000 1.106 72 D CA 0.925 54.872 54.000 -0.089 0.000 0.905 72 D CB 1.497 42.267 40.800 -0.050 0.000 1.202 72 D HN -0.001 8.322 8.370 -0.079 0.000 0.426 73 K N 3.320 123.655 120.400 -0.108 0.000 1.978 73 K HA -0.388 3.818 4.320 -0.190 0.000 0.214 73 K C 1.280 177.840 176.600 -0.066 0.000 1.049 73 K CA 3.162 59.380 56.287 -0.114 0.000 0.939 73 K CB -0.079 32.380 32.500 -0.068 0.000 0.721 73 K HN 0.518 8.717 8.250 -0.084 0.000 0.441 74 D N -3.104 117.280 120.400 -0.028 0.000 2.244 74 D HA -0.328 4.321 4.640 0.015 0.000 0.197 74 D C 1.896 178.210 176.300 0.024 0.000 1.006 74 D CA 4.073 58.076 54.000 0.004 0.000 0.888 74 D CB -0.597 40.207 40.800 0.007 0.000 0.912 74 D HN 0.465 8.818 8.370 -0.030 0.000 0.452 75 A N -1.604 121.218 122.820 0.003 0.000 1.855 75 A HA -0.196 4.172 4.320 0.079 0.000 0.213 75 A C 1.744 179.385 177.584 0.096 0.000 1.195 75 A CA 2.909 54.972 52.037 0.044 0.000 0.610 75 A CB -0.390 18.617 19.000 0.011 0.000 0.837 75 A HN -0.659 7.331 8.150 -0.031 0.142 0.444 76 K N -0.718 119.650 120.400 -0.052 0.000 2.107 76 K HA -0.419 3.944 4.320 0.072 0.000 0.211 76 K C 2.644 179.452 176.600 0.347 0.000 1.049 76 K CA 3.603 59.859 56.287 -0.051 0.000 0.927 76 K CB -0.483 31.607 32.500 -0.685 0.000 0.714 76 K HN -0.648 7.444 8.250 -0.159 0.063 0.452 77 I N -1.588 119.093 120.570 0.184 0.000 2.233 77 I HA -0.358 3.956 4.170 0.239 0.000 0.243 77 I C 1.734 177.971 176.117 0.200 0.000 1.093 77 I CA 3.550 64.967 61.300 0.195 0.000 1.380 77 I CB -0.024 38.043 38.000 0.111 0.000 1.067 77 I HN -0.361 7.890 8.210 0.081 0.007 0.413 78 S N 0.090 115.894 115.700 0.173 0.000 2.399 78 S HA -0.333 4.204 4.470 0.111 0.000 0.231 78 S C 1.749 176.472 174.600 0.206 0.000 1.022 78 S CA 3.096 61.387 58.200 0.153 0.000 0.983 78 S CB -0.309 62.966 63.200 0.124 0.000 0.803 78 S HN -0.538 7.795 8.310 0.146 0.065 0.480 79 F N 3.094 123.123 119.950 0.131 0.000 2.163 79 F HA -0.074 4.547 4.527 0.157 0.000 0.297 79 F C 1.170 177.060 175.800 0.151 0.000 1.094 79 F CA 2.820 60.898 58.000 0.131 0.000 1.290 79 F CB 0.188 39.248 39.000 0.099 0.000 1.017 79 F HN 0.176 8.615 8.300 0.427 0.117 0.483 80 L N -0.584 120.773 121.223 0.223 0.000 2.093 80 L HA -0.368 3.867 4.340 -0.175 0.000 0.208 80 L C 2.360 179.220 176.870 -0.016 0.000 1.085 80 L CA 2.484 57.355 54.840 0.052 0.000 0.755 80 L CB -0.390 41.806 42.059 0.229 0.000 0.904 80 L HN -0.597 7.847 8.230 0.488 0.079 0.435 81 Q N -1.367 118.457 119.800 0.039 0.000 2.077 81 Q HA -0.524 3.826 4.340 0.017 0.000 0.206 81 Q C 2.410 178.385 176.000 -0.042 0.000 0.989 81 Q CA 3.526 59.337 55.803 0.013 0.000 0.853 81 Q CB -0.526 28.234 28.738 0.036 0.000 0.907 81 Q HN 0.291 8.621 8.270 0.099 0.000 0.418 82 K N -1.721 118.642 120.400 -0.062 0.000 2.015 82 K HA -0.527 3.728 4.320 -0.109 0.000 0.216 82 K C 2.204 178.670 176.600 -0.223 0.000 1.052 82 K CA 4.042 60.248 56.287 -0.135 0.000 0.937 82 K CB -0.459 31.965 32.500 -0.126 0.000 0.719 82 K HN -0.666 7.570 8.250 -0.023 0.000 0.446 83 A N -1.056 121.614 122.820 -0.249 0.000 1.841 83 A HA -0.195 3.921 4.320 -0.341 0.000 0.214 83 A C 2.402 179.913 177.584 -0.121 0.000 1.195 83 A CA 2.718 54.611 52.037 -0.240 0.000 0.611 83 A CB -0.570 18.319 19.000 -0.185 0.000 0.835 83 A HN -0.700 7.318 8.150 -0.220 0.000 0.443 84 I N -1.936 118.592 120.570 -0.070 0.000 2.229 84 I HA -0.693 3.472 4.170 -0.007 0.000 0.250 84 I C 2.226 178.327 176.117 -0.027 0.000 1.096 84 I CA 4.269 65.555 61.300 -0.024 0.000 1.358 84 I CB -0.578 37.421 38.000 -0.001 0.000 1.047 84 I HN 0.306 8.472 8.210 -0.075 0.000 0.422 85 D N -0.387 119.983 120.400 -0.051 0.000 2.075 85 D HA -0.243 4.382 4.640 -0.026 0.000 0.196 85 D C 2.410 178.679 176.300 -0.051 0.000 0.985 85 D CA 3.988 57.960 54.000 -0.047 0.000 0.834 85 D CB 0.249 41.014 40.800 -0.059 0.000 0.987 85 D HN -0.200 8.103 8.370 -0.070 0.024 0.452 86 V N 0.441 120.297 119.914 -0.096 0.000 2.219 86 V HA -0.467 3.603 4.120 -0.084 0.000 0.248 86 V C 2.128 178.221 176.094 -0.002 0.000 1.053 86 V CA 3.431 65.670 62.300 -0.101 0.000 1.009 86 V CB -0.834 30.844 31.823 -0.241 0.000 0.636 86 V HN -0.600 7.509 8.190 -0.135 0.000 0.445 87 V N -0.806 119.126 119.914 0.030 0.000 2.277 87 V HA -0.545 3.763 4.120 0.315 0.000 0.255 87 V C 2.547 178.694 176.094 0.088 0.000 1.074 87 V CA 4.940 67.325 62.300 0.142 0.000 1.058 87 V CB -0.651 31.233 31.823 0.102 0.000 0.656 87 V HN -0.072 8.095 8.190 -0.038 0.000 0.449 88 V N -0.815 119.123 119.914 0.040 0.000 2.307 88 V HA -0.411 3.725 4.120 0.027 0.000 0.245 88 V C 2.275 178.385 176.094 0.026 0.000 1.045 88 V CA 4.276 66.591 62.300 0.026 0.000 1.024 88 V CB 0.148 31.978 31.823 0.012 0.000 0.651 88 V HN -0.914 7.283 8.190 0.021 0.006 0.449 89 M N -1.518 118.095 119.600 0.021 0.000 2.108 89 M HA -0.443 4.043 4.480 0.011 0.000 0.261 89 M C 1.748 178.071 176.300 0.038 0.000 1.066 89 M CA 3.470 58.781 55.300 0.018 0.000 1.107 89 M CB -0.241 32.360 32.600 0.000 0.000 1.356 89 M HN -0.384 7.835 8.290 0.012 0.079 0.406 90 V N -2.223 117.739 119.914 0.081 0.000 2.231 90 V HA -0.434 3.738 4.120 0.087 0.000 0.240 90 V C 2.317 178.439 176.094 0.047 0.000 1.039 90 V CA 2.370 64.734 62.300 0.108 0.000 0.998 90 V CB -0.288 31.700 31.823 0.276 0.000 0.639 90 V HN 0.115 8.363 8.190 0.097 0.000 0.451 91 S N -1.416 114.306 115.700 0.037 0.000 2.359 91 S HA -0.254 4.201 4.470 -0.026 0.000 0.224 91 S C 1.353 175.954 174.600 0.002 0.000 1.035 91 S CA 2.778 60.977 58.200 -0.001 0.000 1.018 91 S CB 0.672 63.870 63.200 -0.003 0.000 0.876 91 S HN 0.029 8.382 8.310 0.072 0.000 0.448 92 G N 1.963 110.770 108.800 0.011 0.000 2.207 92 G HA2 -0.223 3.798 3.960 0.009 0.000 0.216 92 G HA3 -0.223 3.740 3.960 0.004 0.000 0.216 92 G C -1.286 173.617 174.900 0.005 0.000 1.053 92 G CA -0.101 45.003 45.100 0.007 0.000 0.764 92 G HN 0.010 8.199 8.290 0.020 0.113 0.495 93 E N -0.446 119.759 120.200 0.007 0.000 2.246 93 E HA 0.317 4.669 4.350 0.005 0.000 0.266 93 E C -2.460 174.146 176.600 0.009 0.000 0.880 93 E CA -3.538 52.866 56.400 0.006 0.000 0.762 93 E CB 2.044 31.746 29.700 0.004 0.000 1.180 93 E HN -0.678 7.688 8.360 0.011 0.000 0.416 94 P HA 0.072 4.498 4.420 0.010 0.000 0.271 94 P C -1.262 176.046 177.300 0.012 0.000 1.233 94 P CA 0.057 63.163 63.100 0.010 0.000 0.764 94 P CB 0.421 32.125 31.700 0.008 0.000 0.825 95 L N 2.994 124.226 121.223 0.015 0.000 2.344 95 L HA 0.193 4.544 4.340 0.018 0.000 0.272 95 L C -0.012 176.870 176.870 0.020 0.000 1.035 95 L CA -0.601 54.250 54.840 0.018 0.000 0.807 95 L CB 1.465 43.537 42.059 0.022 0.000 1.237 95 L HN 0.167 8.405 8.230 0.014 0.000 0.442 96 L N 1.150 122.387 121.223 0.023 0.000 2.445 96 L HA 0.146 4.499 4.340 0.023 0.000 0.207 96 L C 0.032 176.921 176.870 0.033 0.000 1.053 96 L CA -0.173 54.682 54.840 0.025 0.000 0.841 96 L CB -0.074 41.999 42.059 0.023 0.000 1.074 96 L HN 0.171 8.415 8.230 0.024 0.000 0.479 97 A N -0.049 122.793 122.820 0.037 0.000 2.615 97 A HA -0.229 4.121 4.320 0.050 0.000 0.240 97 A C -0.440 177.176 177.584 0.053 0.000 1.003 97 A CA 0.807 52.872 52.037 0.047 0.000 0.778 97 A CB 0.367 19.396 19.000 0.050 0.000 0.907 97 A HN -0.544 7.626 8.150 0.034 0.000 0.507 98 K N 3.317 123.755 120.400 0.063 0.000 2.138 98 K HA 0.325 4.681 4.320 0.061 0.000 0.263 98 K C -0.944 175.710 176.600 0.089 0.000 0.965 98 K CA -3.554 52.774 56.287 0.068 0.000 0.868 98 K CB 1.114 33.653 32.500 0.064 0.000 1.083 98 K HN -0.027 8.263 8.250 0.066 0.000 0.443 99 P HA -0.054 4.454 4.420 0.147 0.000 0.234 99 P C -0.217 177.170 177.300 0.146 0.000 1.167 99 P CA 1.552 64.734 63.100 0.136 0.000 0.763 99 P CB 0.057 31.844 31.700 0.145 0.000 0.835 100 A N -3.212 119.676 122.820 0.114 0.000 2.132 100 A HA 0.002 4.383 4.320 0.102 0.000 0.213 100 A C 0.820 178.479 177.584 0.126 0.000 1.154 100 A CA 1.161 53.261 52.037 0.105 0.000 0.753 100 A CB -0.270 18.777 19.000 0.080 0.000 0.826 100 A HN 0.173 8.310 8.150 0.099 0.072 0.469 101 R N -2.535 118.046 120.500 0.136 0.000 2.074 101 R HA 0.038 4.540 4.340 0.270 0.000 0.218 101 R C 1.692 178.066 176.300 0.123 0.000 1.137 101 R CA 0.073 56.282 56.100 0.183 0.000 0.998 101 R CB -0.060 30.341 30.300 0.167 0.000 0.895 101 R HN -0.666 7.519 8.270 0.120 0.158 0.442 102 I N 0.037 120.672 120.570 0.109 0.000 2.194 102 I HA -0.355 3.960 4.170 0.056 -0.112 0.246 102 I C 2.552 178.728 176.117 0.098 0.000 1.093 102 I CA 4.038 65.391 61.300 0.088 0.000 1.355 102 I CB -0.270 37.794 38.000 0.107 0.000 1.046 102 I HN -0.572 7.708 8.210 0.117 0.000 0.413 103 V N -1.449 118.561 119.914 0.160 0.000 2.392 103 V HA -0.534 3.791 4.120 0.343 0.000 0.249 103 V C 0.848 176.989 176.094 0.079 0.000 1.059 103 V CA 3.790 66.216 62.300 0.210 0.000 1.051 103 V CB 0.152 32.094 31.823 0.198 0.000 0.658 103 V HN -0.728 7.556 8.190 0.168 0.007 0.455 104 A N -2.940 119.881 122.820 0.002 0.000 1.903 104 A HA 0.080 4.370 4.320 -0.051 0.000 0.213 104 A C 0.395 177.792 177.584 -0.312 0.000 1.185 104 A CA 1.851 53.822 52.037 -0.110 0.000 0.628 104 A CB 0.917 19.901 19.000 -0.026 0.000 0.830 104 A HN -0.502 7.552 8.150 0.039 0.120 0.446 105 G N -4.457 104.086 108.800 -0.427 0.000 2.263 105 G HA2 -0.145 3.708 3.960 -0.177 0.000 0.207 105 G HA3 -0.145 3.600 3.960 -0.357 0.000 0.207 105 G C -1.279 173.331 174.900 -0.483 0.000 1.072 105 G CA -0.306 44.560 45.100 -0.389 0.000 0.800 105 G HN 0.259 8.258 8.290 -0.305 0.107 0.491 106 H N 0.371 119.465 119.070 0.039 0.000 2.864 106 H HA 0.357 4.928 4.556 0.025 0.000 0.354 106 H C -0.088 175.261 175.328 0.034 0.000 1.208 106 H CA -1.739 54.327 56.048 0.031 0.000 1.191 106 H CB 3.360 33.139 29.762 0.028 0.000 1.889 106 H HN -0.447 7.604 8.280 -0.201 0.108 0.574 107 E N -3.586 116.714 120.200 0.168 0.000 2.199 107 E HA -0.281 4.117 4.350 0.079 0.000 0.208 107 E C -0.959 175.685 176.600 0.073 0.000 1.310 107 E CA 0.778 57.237 56.400 0.099 0.000 0.709 107 E CB -1.935 27.822 29.700 0.094 0.000 1.127 107 E HN 0.602 9.074 8.360 0.187 0.000 0.354 108 P HA -0.071 4.375 4.420 0.043 0.000 0.216 108 P C 1.234 178.558 177.300 0.039 0.000 1.153 108 P CA 2.076 65.201 63.100 0.042 0.000 0.844 108 P CB 0.261 31.978 31.700 0.028 0.000 0.787 109 E N -2.059 118.163 120.200 0.036 0.000 2.113 109 E HA -0.525 3.840 4.350 0.026 0.000 0.210 109 E C 1.898 178.517 176.600 0.032 0.000 1.040 109 E CA 3.189 59.607 56.400 0.030 0.000 0.847 109 E CB -1.549 28.167 29.700 0.027 0.000 0.755 109 E HN 0.602 8.985 8.360 0.038 0.000 0.459 110 R N -1.590 118.931 120.500 0.036 0.000 2.070 110 R HA -0.206 4.152 4.340 0.031 0.000 0.233 110 R C 2.468 178.792 176.300 0.040 0.000 1.137 110 R CA 2.537 58.658 56.100 0.036 0.000 0.945 110 R CB -0.735 29.588 30.300 0.039 0.000 0.845 110 R HN 0.062 8.360 8.270 0.040 -0.004 0.430 111 T N 1.954 116.537 114.554 0.048 0.000 2.653 111 T HA -0.505 3.879 4.350 0.056 0.000 0.267 111 T C 1.878 176.609 174.700 0.050 0.000 1.037 111 T CA 4.378 66.510 62.100 0.054 0.000 1.159 111 T CB -0.853 68.051 68.868 0.060 0.000 0.859 111 T HN -0.642 7.574 8.240 0.050 0.054 0.449 112 N N 0.316 119.043 118.700 0.045 0.000 2.060 112 N HA -0.463 4.308 4.740 0.051 0.000 0.195 112 N C 2.243 177.774 175.510 0.035 0.000 1.028 112 N CA 3.868 56.943 53.050 0.042 0.000 0.861 112 N CB -0.248 38.258 38.487 0.033 0.000 1.029 112 N HN -0.395 8.009 8.380 0.042 0.001 0.428 113 E N 0.022 120.240 120.200 0.030 0.000 2.033 113 E HA -0.364 3.997 4.350 0.019 0.000 0.199 113 E C 1.966 178.581 176.600 0.025 0.000 1.011 113 E CA 2.565 58.979 56.400 0.023 0.000 0.815 113 E CB -0.609 29.104 29.700 0.022 0.000 0.755 113 E HN -0.226 8.068 8.360 0.030 0.084 0.451 114 L N 0.221 121.463 121.223 0.031 0.000 2.054 114 L HA -0.449 3.909 4.340 0.030 0.000 0.220 114 L C 1.594 178.484 176.870 0.033 0.000 1.081 114 L CA 3.447 58.308 54.840 0.034 0.000 0.780 114 L CB -0.506 41.577 42.059 0.040 0.000 0.893 114 L HN -0.687 7.564 8.230 0.034 0.000 0.438 115 L N -3.955 117.290 121.223 0.036 0.000 2.056 115 L HA -0.473 3.888 4.340 0.035 0.000 0.207 115 L C 2.191 179.072 176.870 0.019 0.000 1.078 115 L CA 3.038 57.898 54.840 0.033 0.000 0.749 115 L CB -0.794 41.292 42.059 0.045 0.000 0.901 115 L HN -0.701 7.550 8.230 0.041 0.004 0.433 116 Q N -1.116 118.693 119.800 0.016 0.000 2.096 116 Q HA -0.386 3.954 4.340 0.001 0.000 0.204 116 Q C 2.924 178.917 176.000 -0.011 0.000 0.982 116 Q CA 3.150 58.955 55.803 0.003 0.000 0.850 116 Q CB -0.040 28.702 28.738 0.006 0.000 0.901 116 Q HN -0.242 7.960 8.270 0.022 0.081 0.422 117 I N -0.613 119.954 120.570 -0.005 0.000 2.142 117 I HA -0.405 3.750 4.170 -0.026 0.000 0.240 117 I C 2.140 178.233 176.117 -0.040 0.000 1.078 117 I CA 2.474 63.764 61.300 -0.016 0.000 1.343 117 I CB -1.038 36.964 38.000 0.003 0.000 1.046 117 I HN 0.298 8.512 8.210 0.006 0.000 0.405 118 I N -0.670 119.894 120.570 -0.009 0.000 2.118 118 I HA -0.566 3.603 4.170 -0.003 0.000 0.241 118 I C 1.998 178.047 176.117 -0.113 0.000 1.070 118 I CA 4.256 65.548 61.300 -0.013 0.000 1.327 118 I CB -0.607 37.437 38.000 0.073 0.000 1.034 118 I HN -0.439 7.780 8.210 0.014 0.000 0.405 119 G N -2.010 106.751 108.800 -0.065 0.000 2.476 119 G HA2 -0.444 3.472 3.960 -0.074 0.000 0.218 119 G HA3 -0.444 3.488 3.960 -0.047 0.000 0.218 119 G C 0.782 175.610 174.900 -0.121 0.000 1.164 119 G CA 2.110 47.164 45.100 -0.077 0.000 0.768 119 G HN -0.093 8.179 8.290 -0.030 0.000 0.560 120 K N 2.601 122.935 120.400 -0.111 0.000 2.020 120 K HA -0.390 3.876 4.320 -0.091 0.000 0.212 120 K C 2.296 178.786 176.600 -0.184 0.000 1.050 120 K CA 3.242 59.460 56.287 -0.115 0.000 0.929 120 K CB -0.162 32.287 32.500 -0.085 0.000 0.714 120 K HN -0.606 7.593 8.250 -0.085 0.000 0.443 121 C N -0.675 118.454 119.300 -0.285 0.000 2.376 121 C HA -0.433 3.838 4.460 -0.315 0.000 0.275 121 C C 2.046 176.760 174.990 -0.459 0.000 1.200 121 C CA 4.951 63.693 59.018 -0.460 0.000 1.756 121 C CB -0.773 26.424 27.740 -0.905 0.000 2.050 121 C HN -0.351 7.725 8.230 -0.256 0.000 0.460 122 C N -0.872 118.148 119.300 -0.467 0.000 2.446 122 C HA -0.421 3.872 4.460 -0.279 0.000 0.277 122 C C 2.482 177.380 174.990 -0.154 0.000 1.275 122 C CA 5.654 64.506 59.018 -0.277 0.000 1.727 122 C CB -0.244 27.389 27.740 -0.178 0.000 2.010 122 C HN -0.612 7.323 8.230 -0.492 0.000 0.486 123 L N 0.507 121.650 121.223 -0.133 0.000 2.043 123 L HA -0.448 3.853 4.340 -0.065 0.000 0.212 123 L C 1.577 178.400 176.870 -0.077 0.000 1.075 123 L CA 3.083 57.872 54.840 -0.085 0.000 0.752 123 L CB -0.180 41.835 42.059 -0.073 0.000 0.891 123 L HN 0.467 8.542 8.230 -0.154 0.062 0.432 124 N N -4.028 114.614 118.700 -0.097 0.000 2.362 124 N HA 0.016 4.722 4.740 -0.057 0.000 0.204 124 N C -1.194 174.273 175.510 -0.071 0.000 1.166 124 N CA 0.350 53.355 53.050 -0.076 0.000 0.831 124 N CB 0.236 38.676 38.487 -0.077 0.000 1.008 124 N HN -0.188 8.107 8.380 -0.128 0.008 0.472 125 K N -4.927 115.427 120.400 -0.076 0.000 3.035 125 K HA -0.464 3.884 4.320 -0.051 -0.059 0.262 125 K C -1.276 175.294 176.600 -0.050 0.000 1.024 125 K CA 0.683 56.938 56.287 -0.053 0.000 0.748 125 K CB -3.116 29.367 32.500 -0.029 0.000 1.247 125 K HN 0.172 8.142 8.250 -0.086 0.228 0.482 126 L N -0.294 120.871 121.223 -0.098 0.000 2.268 126 L HA 0.052 4.378 4.340 -0.023 0.000 0.289 126 L C -0.394 176.476 176.870 -0.001 0.000 1.064 126 L CA -0.247 54.551 54.840 -0.069 0.000 0.824 126 L CB -0.243 41.746 42.059 -0.116 0.000 1.202 126 L HN 0.139 8.259 8.230 -0.154 0.018 0.433 127 S N 3.770 119.533 115.700 0.105 0.000 2.652 127 S HA 0.140 4.851 4.470 0.402 0.000 0.270 127 S C -0.723 174.038 174.600 0.268 0.000 1.243 127 S CA -0.563 57.777 58.200 0.234 0.000 0.999 127 S CB 1.431 64.702 63.200 0.118 0.000 0.973 127 S HN 0.081 8.428 8.310 0.061 0.000 0.544 128 S N 1.304 117.122 115.700 0.196 0.000 2.596 128 S HA 0.261 4.782 4.470 0.086 0.000 0.318 128 S C -0.943 173.620 174.600 -0.062 0.000 1.097 128 S CA -0.659 57.554 58.200 0.022 0.000 1.080 128 S CB 1.663 64.704 63.200 -0.264 0.000 0.991 128 S HN 0.105 8.513 8.310 0.164 0.000 0.471 129 D N 4.548 124.927 120.400 -0.035 0.000 2.753 129 D HA 0.079 4.681 4.640 -0.062 0.000 0.291 129 D C 0.835 177.105 176.300 -0.051 0.000 1.075 129 D CA 2.056 56.030 54.000 -0.045 0.000 0.946 129 D CB 0.996 41.785 40.800 -0.020 0.000 1.376 129 D HN 0.409 8.773 8.370 -0.010 0.000 0.482 130 D N 1.703 122.081 120.400 -0.036 0.000 2.106 130 D HA -0.281 4.337 4.640 -0.035 0.000 0.203 130 D C 1.491 177.761 176.300 -0.051 0.000 0.977 130 D CA 2.605 56.584 54.000 -0.035 0.000 0.844 130 D CB 0.193 40.981 40.800 -0.020 0.000 1.002 130 D HN 0.269 8.626 8.370 -0.022 0.000 0.461 131 A N 1.158 123.948 122.820 -0.050 0.000 1.881 131 A HA -0.299 3.991 4.320 -0.051 0.000 0.219 131 A C 1.754 179.274 177.584 -0.107 0.000 1.215 131 A CA 3.437 55.434 52.037 -0.066 0.000 0.648 131 A CB -0.775 18.191 19.000 -0.056 0.000 0.832 131 A HN 0.240 8.369 8.150 -0.034 0.000 0.455 132 V N -1.474 118.349 119.914 -0.152 0.000 2.236 132 V HA -0.520 3.450 4.120 -0.249 0.000 0.255 132 V C 2.129 178.138 176.094 -0.143 0.000 1.068 132 V CA 3.896 66.078 62.300 -0.196 0.000 1.044 132 V CB -1.227 30.467 31.823 -0.217 0.000 0.653 132 V HN 0.006 8.104 8.190 -0.153 0.000 0.448 133 R N -1.603 118.836 120.500 -0.102 0.000 2.073 133 R HA -0.356 3.938 4.340 -0.076 0.000 0.234 133 R C 2.610 178.873 176.300 -0.063 0.000 1.134 133 R CA 3.052 59.108 56.100 -0.074 0.000 0.952 133 R CB -0.372 29.895 30.300 -0.054 0.000 0.850 133 R HN -0.682 7.530 8.270 -0.097 0.000 0.433 134 R N -1.345 119.121 120.500 -0.058 0.000 2.162 134 R HA -0.376 4.116 4.340 -0.035 -0.174 0.245 134 R C 2.569 178.841 176.300 -0.048 0.000 1.129 134 R CA 3.415 59.487 56.100 -0.045 0.000 0.940 134 R CB -0.467 29.808 30.300 -0.041 0.000 0.875 134 R HN 0.288 8.522 8.270 -0.060 0.000 0.437 135 V N -0.278 119.597 119.914 -0.065 0.000 2.343 135 V HA -0.367 3.724 4.120 -0.048 0.000 0.247 135 V C 1.473 177.532 176.094 -0.057 0.000 1.051 135 V CA 2.946 65.207 62.300 -0.065 0.000 1.036 135 V CB -0.007 31.759 31.823 -0.094 0.000 0.654 135 V HN -0.249 7.894 8.190 -0.079 0.000 0.451 136 L N -2.073 119.108 121.223 -0.069 0.000 2.013 136 L HA -0.413 3.898 4.340 -0.048 0.000 0.212 136 L C 1.652 178.505 176.870 -0.029 0.000 1.073 136 L CA 2.751 57.560 54.840 -0.052 0.000 0.753 136 L CB -0.173 41.850 42.059 -0.059 0.000 0.890 136 L HN -0.624 7.478 8.230 -0.086 0.076 0.432 137 A N -5.088 117.714 122.820 -0.029 0.000 2.067 137 A HA -0.023 4.289 4.320 -0.014 0.000 0.217 137 A C 0.333 177.909 177.584 -0.014 0.000 1.156 137 A CA 0.758 52.783 52.037 -0.019 0.000 0.683 137 A CB 1.099 20.088 19.000 -0.019 0.000 0.808 137 A HN 0.145 8.273 8.150 -0.037 0.000 0.455 138 G N -1.367 107.422 108.800 -0.019 0.000 2.270 138 G HA2 -0.394 3.615 3.960 -0.015 0.000 0.224 138 G HA3 -0.394 3.562 3.960 -0.008 0.000 0.224 138 G C -1.014 173.878 174.900 -0.012 0.000 1.079 138 G CA -0.418 44.674 45.100 -0.013 0.000 0.807 138 G HN -0.273 7.856 8.290 -0.026 0.144 0.492 139 E N 0.919 121.109 120.200 -0.017 0.000 2.349 139 E HA 0.099 4.442 4.350 -0.011 0.000 0.262 139 E C -1.098 175.495 176.600 -0.012 0.000 1.088 139 E CA 0.110 56.502 56.400 -0.014 0.000 0.899 139 E CB 1.255 30.945 29.700 -0.017 0.000 1.044 139 E HN 0.029 8.267 8.360 -0.022 0.109 0.420 140 K N 0.000 120.395 120.400 -0.009 0.000 2.780 140 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 140 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 140 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 140 K HN 0.000 8.245 8.250 -0.008 0.000 0.543