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 2csw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVTG DRAGGRSWCL RRVGMSAGWL LLEDGCEVTV GRGFGVTYQL DATA SEQUENCE VSKICPLMIS RNHCVLKQNP EGQWTIMDNK SLNGVWLNRA RLEPLRVYSI DATA SEQUENCE HQGDYIQLGV PLENKENAEY EYEVTEEDWE TIYPCLSPKS GPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 1 G C 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 S N -0.062 115.651 115.700 0.023 0.000 3.698 2 S HA -0.384 4.093 4.470 0.012 0.000 0.338 2 S C -1.081 173.517 174.600 -0.005 0.000 1.089 2 S CA 0.716 58.923 58.200 0.011 0.000 0.991 2 S CB -1.092 62.116 63.200 0.012 0.000 0.909 2 S HN 0.290 8.617 8.310 0.029 0.000 0.485 3 S N -0.593 115.107 115.700 -0.000 0.000 2.536 3 S HA 0.229 4.693 4.470 -0.011 0.000 0.271 3 S C -0.937 173.663 174.600 -0.000 0.000 1.134 3 S CA -0.424 57.774 58.200 -0.004 0.000 0.897 3 S CB 2.288 65.488 63.200 -0.001 0.000 1.094 3 S HN -0.264 8.039 8.310 0.006 0.011 0.473 4 G N 1.303 110.101 108.800 -0.003 0.000 2.316 4 G HA2 0.049 4.012 3.960 0.006 0.000 0.296 4 G HA3 0.049 4.012 3.960 0.006 0.000 0.296 4 G C -1.972 172.928 174.900 0.001 0.000 1.399 4 G CA -0.137 44.965 45.100 0.003 0.000 0.833 4 G HN -0.244 8.042 8.290 -0.007 0.000 0.565 5 S N -0.391 115.312 115.700 0.006 0.000 2.578 5 S HA 0.296 4.768 4.470 0.004 0.000 0.283 5 S C -0.441 174.166 174.600 0.010 0.000 1.195 5 S CA -0.781 57.424 58.200 0.008 0.000 1.050 5 S CB 0.945 64.151 63.200 0.011 0.000 1.012 5 S HN -0.009 8.307 8.310 0.010 0.000 0.511 6 S N 2.907 118.613 115.700 0.011 0.000 2.472 6 S HA 0.251 4.732 4.470 0.019 0.000 0.303 6 S C -0.264 174.350 174.600 0.024 0.000 1.099 6 S CA -0.291 57.920 58.200 0.017 0.000 1.077 6 S CB 1.171 64.380 63.200 0.014 0.000 1.031 6 S HN 0.148 8.464 8.310 0.010 0.000 0.487 7 G N 3.215 112.032 108.800 0.029 0.000 2.899 7 G HA2 0.146 4.125 3.960 0.031 0.000 0.137 7 G HA3 0.146 4.122 3.960 0.026 0.000 0.137 7 G C -1.697 173.224 174.900 0.034 0.000 1.198 7 G CA 0.032 45.150 45.100 0.030 0.000 1.126 7 G HN -0.019 8.290 8.290 0.031 0.000 0.589 8 V N 1.656 121.588 119.914 0.030 0.000 2.775 8 V HA 0.065 4.205 4.120 0.033 0.000 0.299 8 V C -0.075 176.038 176.094 0.031 0.000 1.062 8 V CA 0.024 62.342 62.300 0.030 0.000 1.063 8 V CB 0.700 32.538 31.823 0.024 0.000 0.994 8 V HN 0.001 8.207 8.190 0.026 0.000 0.483 9 T N 3.550 118.123 114.554 0.033 0.000 2.797 9 T HA 0.174 4.545 4.350 0.035 0.000 0.279 9 T C -0.499 174.216 174.700 0.026 0.000 0.991 9 T CA -0.524 61.596 62.100 0.034 0.000 0.979 9 T CB 0.495 69.387 68.868 0.041 0.000 0.943 9 T HN 0.120 8.379 8.240 0.032 0.000 0.444 10 G N 5.396 114.211 108.800 0.024 0.000 4.973 10 G HA2 0.149 4.118 3.960 0.016 0.000 0.211 10 G HA3 0.149 4.119 3.960 0.017 0.000 0.211 10 G C -1.820 173.090 174.900 0.018 0.000 0.784 10 G CA 0.723 45.835 45.100 0.018 0.000 0.657 10 G HN 0.268 8.575 8.290 0.028 0.000 0.480 11 D N -0.227 120.185 120.400 0.019 0.000 2.787 11 D HA 0.052 4.700 4.640 0.013 0.000 0.215 11 D C -1.844 174.465 176.300 0.014 0.000 1.246 11 D CA 0.120 54.131 54.000 0.018 0.000 0.798 11 D CB 3.302 44.117 40.800 0.026 0.000 1.649 11 D HN -0.290 8.092 8.370 0.020 0.000 0.507 12 R N 2.199 122.702 120.500 0.004 0.000 2.537 12 R HA -0.270 4.056 4.340 -0.023 0.000 0.281 12 R C -0.159 176.138 176.300 -0.006 0.000 0.988 12 R CA 0.855 56.947 56.100 -0.012 0.000 1.077 12 R CB 0.156 30.445 30.300 -0.019 0.000 0.932 12 R HN 0.041 8.314 8.270 0.005 0.000 0.409 13 A N -0.086 122.709 122.820 -0.041 0.000 2.869 13 A HA -0.282 3.948 4.320 -0.151 0.000 0.280 13 A C -1.570 176.061 177.584 0.079 0.000 1.458 13 A CA 0.505 52.518 52.037 -0.040 0.000 0.776 13 A CB -0.916 18.079 19.000 -0.008 0.000 1.028 13 A HN 0.469 8.579 8.150 -0.067 0.000 0.547 14 G N -2.741 106.093 108.800 0.057 0.000 2.782 14 G HA2 0.291 4.315 3.960 0.107 0.000 0.201 14 G HA3 0.291 4.355 3.960 0.061 -0.067 0.201 14 G C -0.605 174.351 174.900 0.093 0.000 1.374 14 G CA -1.070 44.079 45.100 0.082 0.000 1.039 14 G HN -0.614 7.678 8.290 0.024 0.013 0.576 15 G N -1.272 107.576 108.800 0.079 0.000 2.726 15 G HA2 -0.372 3.630 3.960 0.069 0.000 0.261 15 G HA3 -0.372 3.638 3.960 0.083 0.000 0.261 15 G C -0.990 173.970 174.900 0.100 0.000 1.352 15 G CA -0.072 45.077 45.100 0.082 0.000 0.906 15 G HN -0.049 8.281 8.290 0.067 0.000 0.566 16 R N 0.098 120.654 120.500 0.094 0.000 2.720 16 R HA 0.328 4.717 4.340 0.081 0.000 0.272 16 R C -0.979 175.403 176.300 0.136 0.000 0.991 16 R CA -0.508 55.636 56.100 0.075 0.000 1.010 16 R CB 2.000 32.289 30.300 -0.017 0.000 1.141 16 R HN 0.235 8.563 8.270 0.096 0.000 0.494 17 S N 1.838 117.617 115.700 0.131 0.000 2.775 17 S HA 0.228 4.891 4.470 0.321 0.000 0.277 17 S C -0.800 173.905 174.600 0.175 0.000 1.156 17 S CA -0.128 58.214 58.200 0.237 0.000 1.081 17 S CB 1.802 65.187 63.200 0.309 0.000 1.054 17 S HN -0.053 8.190 8.310 0.074 0.112 0.482 18 W N 5.547 126.892 121.300 0.075 0.000 2.131 18 W HA -0.127 4.631 4.660 -0.057 -0.132 0.357 18 W C -0.012 176.435 176.519 -0.120 0.000 1.312 18 W CA 1.882 59.186 57.345 -0.069 0.000 1.334 18 W CB 0.737 30.071 29.460 -0.210 0.000 1.238 18 W HN 0.609 9.172 8.180 0.639 0.000 0.626 19 C N -7.589 111.743 119.300 0.053 0.000 3.253 19 C HA 0.634 5.158 4.460 -0.072 -0.107 0.361 19 C C -2.260 172.642 174.990 -0.147 0.000 1.498 19 C CA -2.021 56.960 59.018 -0.062 0.000 1.163 19 C CB 2.919 30.641 27.740 -0.030 0.000 1.687 19 C HN 0.351 8.646 8.230 0.108 0.000 0.430 20 L N -0.617 120.488 121.223 -0.196 0.000 2.457 20 L HA 0.268 4.638 4.340 -0.185 -0.141 0.252 20 L C -0.687 176.056 176.870 -0.211 0.000 1.132 20 L CA -1.332 53.385 54.840 -0.205 0.000 0.938 20 L CB 0.280 42.167 42.059 -0.287 0.000 1.246 20 L HN -0.133 7.997 8.230 -0.166 0.000 0.476 21 R N 2.487 122.725 120.500 -0.437 0.000 2.488 21 R HA -0.192 3.339 4.340 -1.349 0.000 0.317 21 R C -0.417 175.724 176.300 -0.265 0.000 0.941 21 R CA 0.542 56.207 56.100 -0.724 0.000 1.076 21 R CB 0.763 30.591 30.300 -0.786 0.000 0.917 21 R HN -0.401 7.620 8.270 -0.416 0.000 0.407 22 R N 6.792 127.273 120.500 -0.032 0.000 2.457 22 R HA -0.217 4.187 4.340 -0.134 -0.144 0.335 22 R C -0.002 176.240 176.300 -0.096 0.000 1.003 22 R CA 0.169 56.266 56.100 -0.005 0.000 1.003 22 R CB -0.551 29.830 30.300 0.134 0.000 0.950 22 R HN 0.442 8.735 8.270 0.038 0.000 0.428 23 V N 8.021 127.804 119.914 -0.218 0.000 2.493 23 V HA -0.273 3.779 4.120 -0.113 0.000 0.292 23 V C 0.607 176.650 176.094 -0.086 0.000 1.016 23 V CA 2.197 64.408 62.300 -0.149 0.000 1.097 23 V CB -0.225 31.499 31.823 -0.164 0.000 0.947 23 V HN 0.039 7.925 8.190 -0.322 0.111 0.479 24 G N 5.594 114.375 108.800 -0.031 0.000 2.213 24 G HA2 -0.287 3.666 3.960 -0.011 0.000 0.236 24 G HA3 -0.287 3.645 3.960 -0.046 0.000 0.236 24 G C -1.024 173.868 174.900 -0.013 0.000 0.991 24 G CA -0.152 44.933 45.100 -0.025 0.000 0.629 24 G HN 0.217 8.499 8.290 -0.013 0.000 0.517 25 M N -0.933 118.675 119.600 0.013 0.000 2.667 25 M HA 0.320 4.811 4.480 0.017 0.000 0.286 25 M C -1.151 175.240 176.300 0.152 0.000 1.270 25 M CA -1.146 54.180 55.300 0.043 0.000 0.826 25 M CB 2.947 35.557 32.600 0.018 0.000 1.743 25 M HN -0.314 7.899 8.290 0.011 0.084 0.460 26 S N -0.512 115.250 115.700 0.104 0.000 2.664 26 S HA 0.178 4.928 4.470 0.467 0.000 0.245 26 S C -1.963 172.483 174.600 -0.256 0.000 1.019 26 S CA -0.642 57.632 58.200 0.123 0.000 0.996 26 S CB -0.039 63.163 63.200 0.003 0.000 0.878 26 S HN 0.365 8.687 8.310 0.020 0.000 0.493 27 A N -2.121 120.609 122.820 -0.150 0.000 2.504 27 A HA 0.162 4.025 4.320 -0.761 0.000 0.285 27 A C -1.032 176.530 177.584 -0.038 0.000 1.261 27 A CA -0.945 50.885 52.037 -0.345 0.000 0.741 27 A CB 2.198 21.069 19.000 -0.216 0.000 1.327 27 A HN -0.802 7.313 8.150 0.062 0.072 0.441 28 G N -1.903 106.867 108.800 -0.050 0.000 2.273 28 G HA2 -0.315 3.657 3.960 0.021 0.000 0.280 28 G HA3 -0.315 3.721 3.960 0.127 0.000 0.280 28 G C -0.326 174.722 174.900 0.246 0.000 1.047 28 G CA 0.425 45.577 45.100 0.088 0.000 0.869 28 G HN 0.018 8.216 8.290 -0.153 0.000 0.502 29 W N -0.714 120.538 121.300 -0.080 0.000 2.437 29 W HA 0.005 4.629 4.660 -0.059 0.000 0.312 29 W C -0.299 176.108 176.519 -0.187 0.000 1.242 29 W CA -1.985 55.303 57.345 -0.096 0.000 1.340 29 W CB -1.149 28.266 29.460 -0.076 0.000 1.327 29 W HN -0.793 7.430 8.180 0.091 0.011 0.476 30 L N 4.345 125.491 121.223 -0.129 0.000 2.407 30 L HA -0.027 3.878 4.340 -0.724 0.000 0.282 30 L C -0.222 176.629 176.870 -0.032 0.000 1.110 30 L CA -0.851 53.742 54.840 -0.410 0.000 0.863 30 L CB -0.886 40.785 42.059 -0.648 0.000 1.207 30 L HN -0.013 8.150 8.230 -0.113 0.000 0.454 31 L N 5.366 126.714 121.223 0.209 0.000 2.453 31 L HA -0.093 4.385 4.340 0.230 0.000 0.272 31 L C -1.171 175.842 176.870 0.238 0.000 1.182 31 L CA 0.753 55.767 54.840 0.291 0.000 0.858 31 L CB 0.895 43.230 42.059 0.461 0.000 1.120 31 L HN -0.162 8.244 8.230 0.294 0.000 0.474 32 L N 6.834 128.145 121.223 0.146 0.000 2.709 32 L HA 0.239 4.613 4.340 0.057 0.000 0.236 32 L C -1.353 175.716 176.870 0.331 0.000 1.266 32 L CA -1.719 53.135 54.840 0.022 0.000 0.987 32 L CB -0.806 40.953 42.059 -0.500 0.000 1.306 32 L HN 0.427 8.676 8.230 0.168 0.082 0.467 33 E N 0.554 120.970 120.200 0.361 0.000 2.529 33 E HA -0.373 4.171 4.350 0.324 0.000 0.259 33 E C -0.466 176.418 176.600 0.473 0.000 0.966 33 E CA 0.707 57.315 56.400 0.347 0.000 0.937 33 E CB 0.705 30.522 29.700 0.196 0.000 0.923 33 E HN -0.294 8.245 8.360 0.299 0.000 0.468 34 D N 5.171 125.801 120.400 0.382 0.000 2.451 34 D HA -0.311 4.557 4.640 0.228 -0.092 0.254 34 D C 0.593 176.900 176.300 0.013 0.000 1.204 34 D CA 1.887 56.012 54.000 0.208 0.000 0.896 34 D CB -0.022 40.874 40.800 0.159 0.000 1.136 34 D HN 0.452 9.023 8.370 0.335 0.000 0.499 35 G N 4.748 113.440 108.800 -0.181 0.000 2.132 35 G HA2 -0.394 3.410 3.960 -0.260 0.000 0.234 35 G HA3 -0.394 3.500 3.960 -0.109 0.000 0.234 35 G C -0.864 174.003 174.900 -0.055 0.000 0.989 35 G CA 0.196 45.200 45.100 -0.161 0.000 0.676 35 G HN 0.036 8.191 8.290 -0.443 -0.131 0.522 36 C N 0.553 119.883 119.300 0.050 0.000 2.340 36 C HA 0.137 4.625 4.460 0.048 0.000 0.323 36 C C -0.594 174.512 174.990 0.194 0.000 1.260 36 C CA -0.458 58.628 59.018 0.113 0.000 1.464 36 C CB 2.257 30.083 27.740 0.143 0.000 2.156 36 C HN -0.262 7.995 8.230 0.103 0.035 0.476 37 E N 6.164 126.428 120.200 0.107 0.000 2.376 37 E HA 0.053 4.697 4.350 0.184 -0.184 0.266 37 E C -0.936 175.734 176.600 0.116 0.000 1.009 37 E CA 0.166 56.639 56.400 0.122 0.000 0.902 37 E CB 0.838 30.570 29.700 0.054 0.000 0.972 37 E HN 0.339 8.731 8.360 0.054 0.000 0.439 38 V N 8.695 128.699 119.914 0.150 0.000 2.326 38 V HA 0.248 4.386 4.120 0.030 0.000 0.281 38 V C -1.478 174.669 176.094 0.088 0.000 1.015 38 V CA -1.216 61.149 62.300 0.108 0.000 0.823 38 V CB 0.977 32.904 31.823 0.173 0.000 1.009 38 V HN 0.464 8.775 8.190 0.201 0.000 0.436 39 T N 7.109 121.686 114.554 0.038 0.000 2.749 39 T HA 0.529 5.088 4.350 0.058 -0.175 0.287 39 T C -0.727 174.013 174.700 0.066 0.000 0.970 39 T CA -1.917 60.209 62.100 0.044 0.000 0.980 39 T CB 0.784 69.663 68.868 0.019 0.000 0.924 39 T HN -0.172 8.057 8.240 -0.019 0.000 0.456 40 V N 5.506 125.469 119.914 0.082 0.000 2.732 40 V HA 0.821 5.210 4.120 0.134 -0.189 0.310 40 V C -0.281 175.845 176.094 0.054 0.000 1.053 40 V CA -2.069 60.282 62.300 0.085 0.000 0.957 40 V CB 2.351 34.191 31.823 0.028 0.000 1.018 40 V HN 0.165 8.397 8.190 0.069 0.000 0.452 41 G N 2.070 110.885 108.800 0.025 0.000 2.392 41 G HA2 0.215 4.258 3.960 0.030 0.000 0.260 41 G HA3 0.215 4.277 3.960 0.026 -0.087 0.260 41 G C -2.282 172.592 174.900 -0.042 0.000 1.226 41 G CA 0.849 45.955 45.100 0.011 0.000 0.913 41 G HN 0.304 8.610 8.290 0.027 0.000 0.483 42 R N -0.981 119.489 120.500 -0.051 0.000 2.350 42 R HA 0.135 4.402 4.340 -0.122 0.000 0.199 42 R C 0.079 176.285 176.300 -0.157 0.000 0.876 42 R CA -0.015 56.026 56.100 -0.100 0.000 1.062 42 R CB 1.064 31.325 30.300 -0.066 0.000 1.263 42 R HN 0.153 8.410 8.270 -0.021 0.000 0.641 43 G N -0.262 108.488 108.800 -0.083 0.000 2.544 43 G HA2 -0.045 3.885 3.960 -0.051 0.000 0.242 43 G HA3 -0.045 3.922 3.960 0.010 0.000 0.242 43 G C -1.026 173.826 174.900 -0.080 0.000 1.247 43 G CA -0.629 44.440 45.100 -0.053 0.000 0.840 43 G HN -0.460 7.807 8.290 -0.039 0.000 0.578 44 F N 1.035 120.996 119.950 0.019 0.000 2.538 44 F HA -0.389 4.149 4.527 0.019 0.000 0.371 44 F C 1.715 177.521 175.800 0.010 0.000 1.087 44 F CA 2.155 60.164 58.000 0.016 0.000 1.250 44 F CB 0.074 39.082 39.000 0.014 0.000 1.110 44 F HN 0.079 8.520 8.300 0.234 0.000 0.570 45 G N 3.533 112.442 108.800 0.182 0.000 2.480 45 G HA2 -0.278 3.744 3.960 0.103 0.000 0.193 45 G HA3 -0.278 3.736 3.960 0.091 0.000 0.193 45 G C -1.302 173.625 174.900 0.044 0.000 1.004 45 G CA -0.434 44.727 45.100 0.101 0.000 0.696 45 G HN 0.561 8.960 8.290 0.182 0.000 0.478 46 V N -3.231 116.696 119.914 0.022 0.000 2.953 46 V HA 0.378 4.495 4.120 -0.005 0.000 0.304 46 V C 0.031 176.098 176.094 -0.044 0.000 1.073 46 V CA -1.109 61.188 62.300 -0.006 0.000 1.064 46 V CB 0.917 32.740 31.823 0.000 0.000 1.047 46 V HN -0.792 7.412 8.190 0.022 0.000 0.478 47 T N 0.983 115.472 114.554 -0.108 0.000 2.951 47 T HA -0.082 4.208 4.350 -0.215 -0.069 0.268 47 T C -0.132 174.317 174.700 -0.418 0.000 1.073 47 T CA 3.327 65.254 62.100 -0.288 0.000 1.134 47 T CB 0.557 69.178 68.868 -0.411 0.000 0.884 47 T HN 0.167 8.360 8.240 -0.079 0.000 0.479 48 Y N -0.507 119.793 120.300 -0.000 0.000 2.346 48 Y HA 0.428 4.981 4.550 0.004 0.000 0.332 48 Y C -2.459 173.416 175.900 -0.041 0.000 0.985 48 Y CA -2.053 56.040 58.100 -0.013 0.000 1.112 48 Y CB 1.882 40.327 38.460 -0.025 0.000 1.170 48 Y HN -0.046 8.205 8.280 -0.010 0.023 0.447 49 Q N 3.429 123.298 119.800 0.116 0.000 2.256 49 Q HA 0.824 5.356 4.340 -0.032 -0.211 0.257 49 Q C -1.172 174.829 176.000 0.002 0.000 0.936 49 Q CA -1.834 53.965 55.803 -0.007 0.000 0.903 49 Q CB 3.248 31.920 28.738 -0.109 0.000 1.263 49 Q HN 0.110 8.475 8.270 0.157 0.000 0.440 50 L N 7.849 129.046 121.223 -0.043 0.000 2.372 50 L HA 0.300 4.651 4.340 0.019 0.000 0.273 50 L C -1.381 175.465 176.870 -0.039 0.000 0.989 50 L CA -0.434 54.386 54.840 -0.035 0.000 0.841 50 L CB 1.415 43.406 42.059 -0.114 0.000 1.225 50 L HN 0.571 8.758 8.230 -0.072 0.000 0.414 51 V N 2.963 122.886 119.914 0.015 0.000 2.540 51 V HA 0.244 4.373 4.120 0.015 0.000 0.302 51 V C -0.798 175.346 176.094 0.083 0.000 1.035 51 V CA -1.143 61.174 62.300 0.028 0.000 0.873 51 V CB 2.156 33.980 31.823 0.001 0.000 0.992 51 V HN 0.113 8.324 8.190 0.035 0.000 0.428 52 S N 6.244 122.006 115.700 0.104 0.000 2.745 52 S HA 0.307 4.831 4.470 0.091 0.000 0.306 52 S C -0.639 174.002 174.600 0.069 0.000 1.137 52 S CA -0.877 57.389 58.200 0.110 0.000 0.900 52 S CB 1.301 64.612 63.200 0.184 0.000 1.176 52 S HN -0.144 8.220 8.310 0.090 0.000 0.520 53 K N 0.258 120.687 120.400 0.049 0.000 2.370 53 K HA 0.148 4.491 4.320 0.037 0.000 0.194 53 K C 0.455 177.073 176.600 0.031 0.000 1.070 53 K CA 0.395 56.703 56.287 0.034 0.000 0.998 53 K CB 0.561 33.074 32.500 0.022 0.000 0.911 53 K HN 0.414 8.689 8.250 0.042 0.000 0.533 54 I N -0.343 120.244 120.570 0.028 0.000 2.188 54 I HA -0.209 3.970 4.170 0.015 0.000 0.237 54 I C 0.625 176.766 176.117 0.040 0.000 1.073 54 I CA 1.561 62.873 61.300 0.021 0.000 1.359 54 I CB 0.333 38.331 38.000 -0.004 0.000 1.083 54 I HN -0.537 7.690 8.210 0.028 0.000 0.412 55 C N -2.314 117.027 119.300 0.068 0.000 3.498 55 C HA 0.418 4.920 4.460 0.070 0.000 0.218 55 C C -1.501 173.567 174.990 0.130 0.000 1.284 55 C CA -2.291 56.781 59.018 0.090 0.000 1.343 55 C CB -0.206 27.590 27.740 0.093 0.000 1.825 55 C HN 0.007 8.283 8.230 0.078 0.000 0.518 56 P HA 0.032 4.520 4.420 0.112 0.000 0.226 56 P C 0.382 177.718 177.300 0.061 0.000 1.153 56 P CA 1.486 64.638 63.100 0.086 0.000 0.777 56 P CB 0.270 32.006 31.700 0.060 0.000 0.794 57 L N -3.831 117.432 121.223 0.066 0.000 2.313 57 L HA -0.074 4.295 4.340 0.048 0.000 0.214 57 L C 0.875 177.790 176.870 0.075 0.000 1.119 57 L CA 1.037 55.912 54.840 0.059 0.000 0.809 57 L CB -0.290 41.801 42.059 0.054 0.000 0.933 57 L HN -0.395 7.828 8.230 0.071 0.049 0.449 58 M N -2.800 116.858 119.600 0.097 0.000 2.195 58 M HA -0.302 4.254 4.480 0.127 0.000 0.260 58 M C -0.312 176.055 176.300 0.111 0.000 1.066 58 M CA 2.460 57.835 55.300 0.124 0.000 1.089 58 M CB 0.566 33.277 32.600 0.184 0.000 1.377 58 M HN -0.891 7.318 8.290 0.107 0.145 0.411 59 I N -4.258 116.334 120.570 0.035 0.000 2.498 59 I HA 0.101 4.353 4.170 0.137 0.000 0.301 59 I C -1.127 175.060 176.117 0.116 0.000 0.984 59 I CA -2.779 58.540 61.300 0.032 0.000 1.204 59 I CB 1.228 39.100 38.000 -0.213 0.000 1.362 59 I HN -0.887 7.306 8.210 0.022 0.030 0.471 60 S N 3.236 119.079 115.700 0.240 0.000 2.600 60 S HA 0.332 4.835 4.470 0.055 0.000 0.300 60 S C -1.295 173.345 174.600 0.067 0.000 1.087 60 S CA -1.829 56.426 58.200 0.092 0.000 0.965 60 S CB 3.358 66.569 63.200 0.018 0.000 1.089 60 S HN -0.353 8.318 8.310 0.600 0.000 0.496 61 R N 2.211 122.726 120.500 0.025 0.000 2.504 61 R HA -0.206 4.214 4.340 0.011 -0.073 0.291 61 R C -0.791 175.520 176.300 0.018 0.000 0.974 61 R CA 1.339 57.449 56.100 0.017 0.000 1.077 61 R CB -0.253 30.055 30.300 0.014 0.000 0.926 61 R HN 0.253 8.534 8.270 0.018 0.000 0.407 62 N N -3.628 115.090 118.700 0.030 0.000 2.758 62 N HA -0.440 4.407 4.740 0.039 -0.083 0.248 62 N C -0.446 175.088 175.510 0.040 0.000 1.076 62 N CA 1.287 54.355 53.050 0.031 0.000 0.696 62 N CB -2.051 36.443 38.487 0.011 0.000 0.979 62 N HN 0.510 8.907 8.380 0.028 0.000 0.550 63 H N -1.953 117.102 119.070 -0.024 0.000 2.426 63 H HA -0.334 4.206 4.556 -0.027 0.000 0.298 63 H C -0.668 174.648 175.328 -0.021 0.000 1.107 63 H CA 3.303 59.334 56.048 -0.028 0.000 1.298 63 H CB 0.798 30.535 29.762 -0.042 0.000 1.377 63 H HN -0.380 7.991 8.280 0.152 0.000 0.519 64 C N -8.109 111.269 119.300 0.130 0.000 3.312 64 C HA 0.350 4.930 4.460 0.061 -0.084 0.332 64 C C -2.477 172.549 174.990 0.061 0.000 1.340 64 C CA -2.235 56.834 59.018 0.084 0.000 1.265 64 C CB 3.165 30.963 27.740 0.096 0.000 1.563 64 C HN -0.650 7.622 8.230 0.121 0.031 0.471 65 V N 0.123 120.072 119.914 0.058 0.000 2.610 65 V HA 0.548 4.925 4.120 0.067 -0.216 0.298 65 V C -1.478 174.671 176.094 0.091 0.000 1.067 65 V CA -0.822 61.518 62.300 0.066 0.000 0.894 65 V CB 2.481 34.335 31.823 0.051 0.000 1.015 65 V HN 0.757 8.983 8.190 0.060 0.000 0.432 66 L N 8.143 129.438 121.223 0.119 0.000 2.343 66 L HA 0.411 4.860 4.340 0.181 0.000 0.275 66 L C -1.189 175.899 176.870 0.364 0.000 1.056 66 L CA -0.239 54.724 54.840 0.205 0.000 0.804 66 L CB 1.895 44.010 42.059 0.094 0.000 1.203 66 L HN 0.943 9.130 8.230 0.107 0.107 0.440 67 K N -1.975 118.697 120.400 0.454 0.000 2.653 67 K HA 0.342 4.770 4.320 0.180 0.000 0.274 67 K C -2.569 173.951 176.600 -0.134 0.000 0.974 67 K CA -0.676 55.710 56.287 0.165 0.000 0.868 67 K CB 2.039 34.564 32.500 0.042 0.000 1.408 67 K HN -0.136 8.394 8.250 0.467 0.000 0.397 68 Q N 2.237 121.663 119.800 -0.623 0.000 2.314 68 Q HA 0.151 4.351 4.340 -0.518 -0.171 0.257 68 Q C 0.038 175.847 176.000 -0.319 0.000 0.975 68 Q CA -0.437 54.984 55.803 -0.635 0.000 0.933 68 Q CB 0.849 29.003 28.738 -0.973 0.000 1.195 68 Q HN 0.351 8.190 8.270 -0.720 0.000 0.426 69 N N 6.689 125.267 118.700 -0.203 0.000 2.273 69 N HA -0.130 4.541 4.740 -0.114 0.000 0.227 69 N C 0.070 175.498 175.510 -0.138 0.000 1.292 69 N CA -0.553 52.416 53.050 -0.135 0.000 0.875 69 N CB -0.773 37.656 38.487 -0.096 0.000 1.105 69 N HN -0.032 8.238 8.380 -0.183 0.000 0.434 70 P HA -0.253 4.110 4.420 -0.095 0.000 0.218 70 P C -0.036 177.213 177.300 -0.085 0.000 1.146 70 P CA 2.031 65.078 63.100 -0.089 0.000 0.820 70 P CB -0.218 31.443 31.700 -0.066 0.000 0.778 71 E N -3.226 116.925 120.200 -0.081 0.000 2.106 71 E HA -0.167 4.151 4.350 -0.054 0.000 0.192 71 E C 0.820 177.371 176.600 -0.082 0.000 0.984 71 E CA 0.573 56.933 56.400 -0.067 0.000 0.806 71 E CB 0.018 29.686 29.700 -0.052 0.000 0.750 71 E HN 0.073 8.411 8.360 -0.082 -0.028 0.458 72 G N -2.070 106.656 108.800 -0.124 0.000 2.151 72 G HA2 -0.267 3.572 3.960 -0.201 0.000 0.140 72 G HA3 -0.267 3.626 3.960 -0.111 0.000 0.140 72 G C -1.388 173.400 174.900 -0.187 0.000 1.020 72 G CA -0.529 44.478 45.100 -0.156 0.000 0.688 72 G HN -0.237 8.094 8.290 -0.139 -0.125 0.500 73 Q N -0.374 119.316 119.800 -0.183 0.000 2.337 73 Q HA 0.340 4.580 4.340 -0.166 0.000 0.266 73 Q C -1.396 174.481 176.000 -0.205 0.000 1.023 73 Q CA -2.726 52.981 55.803 -0.160 0.000 0.829 73 Q CB 2.784 31.489 28.738 -0.054 0.000 1.306 73 Q HN -0.030 8.553 8.270 -0.163 -0.411 0.449 74 W N 4.032 125.187 121.300 -0.241 0.000 2.223 74 W HA -0.075 4.472 4.660 -0.187 0.000 0.334 74 W C -0.307 176.088 176.519 -0.205 0.000 1.334 74 W CA 0.760 57.955 57.345 -0.251 0.000 1.246 74 W CB 0.753 29.975 29.460 -0.397 0.000 1.184 74 W HN 0.419 8.534 8.180 -0.108 0.000 0.563 75 T N 1.101 115.771 114.554 0.194 0.000 3.109 75 T HA 0.423 4.993 4.350 0.061 -0.184 0.311 75 T C -1.471 173.313 174.700 0.141 0.000 1.011 75 T CA -1.201 60.958 62.100 0.098 0.000 1.026 75 T CB 2.335 71.216 68.868 0.022 0.000 1.047 75 T HN 0.647 8.976 8.240 0.317 0.101 0.448 76 I N 6.805 127.451 120.570 0.127 0.000 2.371 76 I HA 0.080 4.320 4.170 0.116 0.000 0.290 76 I C -2.357 173.856 176.117 0.159 0.000 1.028 76 I CA -0.754 60.620 61.300 0.122 0.000 1.345 76 I CB 1.583 39.630 38.000 0.078 0.000 1.407 76 I HN 0.502 8.781 8.210 0.115 0.000 0.501 77 M N 10.427 130.098 119.600 0.118 0.000 2.326 77 M HA 0.554 5.290 4.480 0.163 -0.158 0.306 77 M C -2.675 173.672 176.300 0.079 0.000 1.054 77 M CA -1.482 53.883 55.300 0.107 0.000 0.922 77 M CB 4.116 36.748 32.600 0.055 0.000 1.632 77 M HN 0.370 8.720 8.290 0.100 0.000 0.436 78 D N 6.568 127.014 120.400 0.076 0.000 2.280 78 D HA 0.200 4.858 4.640 0.030 0.000 0.243 78 D C -1.043 175.253 176.300 -0.006 0.000 1.129 78 D CA -0.138 53.877 54.000 0.025 0.000 0.848 78 D CB 1.712 42.511 40.800 -0.002 0.000 1.107 78 D HN 0.339 8.777 8.370 0.113 0.000 0.471 79 N N 4.433 123.122 118.700 -0.019 0.000 2.971 79 N HA -0.207 4.522 4.740 -0.018 0.000 0.294 79 N C -0.631 174.843 175.510 -0.059 0.000 1.210 79 N CA -0.240 52.792 53.050 -0.029 0.000 1.157 79 N CB -1.038 37.439 38.487 -0.017 0.000 1.450 79 N HN 0.453 8.827 8.380 -0.010 0.000 0.527 80 K N -0.633 119.731 120.400 -0.060 0.000 3.653 80 K HA -0.354 3.926 4.320 -0.066 0.000 0.275 80 K C -1.891 174.634 176.600 -0.124 0.000 0.962 80 K CA 0.761 57.004 56.287 -0.074 0.000 0.773 80 K CB -2.094 30.374 32.500 -0.055 0.000 1.463 80 K HN 0.028 8.203 8.250 -0.042 0.049 0.450 81 S N -2.446 113.149 115.700 -0.175 0.000 2.549 81 S HA -0.099 4.135 4.470 -0.392 0.000 0.283 81 S C 1.380 175.850 174.600 -0.217 0.000 1.320 81 S CA 0.193 58.211 58.200 -0.304 0.000 1.058 81 S CB 0.677 63.652 63.200 -0.375 0.000 0.882 81 S HN -0.415 7.809 8.310 -0.143 0.000 0.498 82 L N 2.987 124.085 121.223 -0.209 0.000 2.034 82 L HA -0.107 4.181 4.340 -0.087 0.000 0.203 82 L C 0.288 177.114 176.870 -0.073 0.000 1.074 82 L CA 2.142 56.918 54.840 -0.106 0.000 0.748 82 L CB 0.204 42.223 42.059 -0.066 0.000 0.905 82 L HN 0.163 8.223 8.230 -0.284 0.000 0.439 83 N N -2.672 116.002 118.700 -0.043 0.000 2.309 83 N HA -0.141 4.626 4.740 0.045 0.000 0.182 83 N C -0.713 174.785 175.510 -0.020 0.000 1.018 83 N CA 0.820 53.892 53.050 0.037 0.000 0.876 83 N CB 0.395 38.972 38.487 0.150 0.000 0.972 83 N HN 0.067 8.410 8.380 -0.062 0.000 0.434 84 G N -3.251 105.477 108.800 -0.119 0.000 2.617 84 G HA2 -0.256 3.535 3.960 -0.282 0.000 0.686 84 G HA3 -0.256 3.466 3.960 -0.396 0.000 0.686 84 G C -2.607 172.097 174.900 -0.326 0.000 1.214 84 G CA -0.599 44.328 45.100 -0.289 0.000 0.796 84 G HN -0.630 7.548 8.290 -0.148 0.023 0.654 85 V N 0.440 120.096 119.914 -0.431 0.000 2.555 85 V HA 0.597 4.804 4.120 -0.100 -0.147 0.302 85 V C -0.837 174.955 176.094 -0.503 0.000 1.038 85 V CA -1.277 60.851 62.300 -0.288 0.000 0.887 85 V CB 2.695 34.475 31.823 -0.071 0.000 0.991 85 V HN 0.001 7.932 8.190 -0.433 0.000 0.434 86 W N 4.401 125.721 121.300 0.033 0.000 2.627 86 W HA 0.721 5.551 4.660 -0.037 -0.192 0.339 86 W C -1.365 175.146 176.519 -0.013 0.000 1.058 86 W CA -1.905 55.439 57.345 -0.001 0.000 1.223 86 W CB 3.173 32.649 29.460 0.028 0.000 1.389 86 W HN 0.631 8.911 8.180 0.167 0.000 0.541 87 L N 1.025 122.357 121.223 0.181 0.000 2.555 87 L HA 0.517 5.176 4.340 0.141 -0.235 0.264 87 L C -0.508 176.422 176.870 0.100 0.000 0.972 87 L CA -0.901 53.993 54.840 0.090 0.000 0.876 87 L CB 1.764 43.781 42.059 -0.070 0.000 1.216 87 L HN 0.600 8.845 8.230 0.206 0.108 0.415 88 N N 8.297 127.082 118.700 0.143 0.000 2.738 88 N HA -0.383 4.417 4.740 0.100 0.000 0.249 88 N C -0.866 174.680 175.510 0.060 0.000 1.047 88 N CA 0.758 53.867 53.050 0.099 0.000 0.707 88 N CB -1.066 37.475 38.487 0.090 0.000 0.937 88 N HN 0.651 9.151 8.380 0.199 0.000 0.545 89 R N -7.510 113.030 120.500 0.065 0.000 3.332 89 R HA -0.454 3.880 4.340 -0.010 0.000 0.263 89 R C -1.691 174.670 176.300 0.101 0.000 1.053 89 R CA 0.888 57.006 56.100 0.030 0.000 0.705 89 R CB -2.615 27.667 30.300 -0.031 0.000 1.166 89 R HN 0.535 8.863 8.270 0.097 0.000 0.427 90 A N -2.538 120.404 122.820 0.203 0.000 2.517 90 A HA 0.231 4.677 4.320 0.209 0.000 0.297 90 A C -2.395 175.351 177.584 0.271 0.000 1.050 90 A CA -1.389 50.769 52.037 0.201 0.000 0.694 90 A CB 3.521 22.566 19.000 0.074 0.000 1.277 90 A HN -0.450 7.849 8.150 0.248 0.000 0.400 91 R N 2.710 123.345 120.500 0.225 0.000 2.438 91 R HA 0.081 4.200 4.340 -0.368 0.000 0.287 91 R C -0.637 175.544 176.300 -0.200 0.000 1.077 91 R CA 0.419 56.457 56.100 -0.104 0.000 1.034 91 R CB 0.670 30.909 30.300 -0.102 0.000 0.993 91 R HN 0.285 8.698 8.270 0.237 0.000 0.459 92 L N 5.007 126.030 121.223 -0.332 0.000 2.358 92 L HA 0.225 4.379 4.340 -0.310 0.000 0.268 92 L C -0.031 176.793 176.870 -0.077 0.000 1.032 92 L CA -0.838 53.842 54.840 -0.267 0.000 0.805 92 L CB 1.878 43.730 42.059 -0.345 0.000 1.253 92 L HN 0.121 8.060 8.230 -0.484 0.000 0.452 93 E N 0.252 120.539 120.200 0.145 0.000 2.232 93 E HA 0.341 4.690 4.350 -0.002 0.000 0.264 93 E C -2.109 174.529 176.600 0.063 0.000 0.973 93 E CA -2.774 53.673 56.400 0.079 0.000 0.849 93 E CB 1.068 30.826 29.700 0.096 0.000 1.198 93 E HN -0.277 8.337 8.360 0.424 0.000 0.407 94 P HA -0.102 4.416 4.420 -0.022 -0.111 0.271 94 P C -0.516 176.781 177.300 -0.005 0.000 1.220 94 P CA -0.092 63.000 63.100 -0.014 0.000 0.768 94 P CB 0.685 32.365 31.700 -0.033 0.000 0.848 95 L N -2.220 119.001 121.223 -0.004 0.000 3.713 95 L HA -0.481 3.855 4.340 -0.007 0.000 0.499 95 L C -1.245 175.608 176.870 -0.029 0.000 1.281 95 L CA 1.067 55.899 54.840 -0.013 0.000 0.796 95 L CB -2.606 39.440 42.059 -0.022 0.000 1.535 95 L HN 0.775 9.003 8.230 -0.004 0.000 0.851 96 R N -1.337 119.149 120.500 -0.022 0.000 2.807 96 R HA 0.241 4.491 4.340 -0.150 0.000 0.276 96 R C -2.165 174.013 176.300 -0.203 0.000 0.979 96 R CA -1.682 54.335 56.100 -0.137 0.000 0.928 96 R CB 3.553 33.756 30.300 -0.161 0.000 1.191 96 R HN -0.566 7.722 8.270 0.031 0.000 0.471 97 V N 2.639 122.347 119.914 -0.344 0.000 2.407 97 V HA 0.038 4.090 4.120 -0.114 0.000 0.278 97 V C -0.797 175.014 176.094 -0.472 0.000 1.037 97 V CA -0.709 61.432 62.300 -0.265 0.000 0.900 97 V CB 0.300 32.022 31.823 -0.168 0.000 0.983 97 V HN 0.192 8.169 8.190 -0.356 0.000 0.459 98 Y N 6.182 126.477 120.300 -0.009 0.000 2.327 98 Y HA 0.171 4.718 4.550 -0.004 0.000 0.325 98 Y C -1.101 174.777 175.900 -0.038 0.000 0.999 98 Y CA -1.465 56.628 58.100 -0.011 0.000 1.195 98 Y CB 2.596 41.055 38.460 -0.002 0.000 1.132 98 Y HN -0.229 8.094 8.280 0.071 0.000 0.455 99 S N 5.196 120.940 115.700 0.073 0.000 2.465 99 S HA 0.175 4.774 4.470 -0.082 -0.179 0.280 99 S C -0.343 174.117 174.600 -0.233 0.000 1.232 99 S CA 0.294 58.450 58.200 -0.073 0.000 1.066 99 S CB 0.045 63.227 63.200 -0.031 0.000 0.929 99 S HN 0.335 8.697 8.310 0.087 0.000 0.494 100 I N 0.688 121.059 120.570 -0.332 0.000 2.783 100 I HA 0.226 4.379 4.170 -0.202 -0.105 0.312 100 I C -1.891 173.802 176.117 -0.707 0.000 0.988 100 I CA -1.991 59.102 61.300 -0.345 0.000 1.182 100 I CB 2.525 40.433 38.000 -0.153 0.000 1.368 100 I HN -0.473 7.597 8.210 -0.233 0.000 0.511 101 H N -0.797 118.297 119.070 0.040 0.000 2.990 101 H HA 0.147 4.703 4.556 -0.001 0.000 0.336 101 H C -1.835 173.626 175.328 0.221 0.000 1.306 101 H CA -0.964 55.138 56.048 0.089 0.000 1.118 101 H CB 3.206 33.031 29.762 0.105 0.000 1.856 101 H HN -0.637 7.994 8.280 0.010 -0.345 0.538 102 Q N -0.093 120.028 119.800 0.536 0.000 2.262 102 Q HA -0.452 4.343 4.340 0.461 -0.178 0.298 102 Q C 1.363 177.504 176.000 0.235 0.000 1.083 102 Q CA 1.538 57.586 55.803 0.408 0.000 0.962 102 Q CB -0.456 28.459 28.738 0.294 0.000 1.104 102 Q HN 0.134 8.788 8.270 0.640 0.000 0.376 103 G N 6.071 114.978 108.800 0.179 0.000 2.226 103 G HA2 -0.413 3.634 3.960 0.144 0.000 0.176 103 G HA3 -0.413 3.636 3.960 0.148 0.000 0.176 103 G C -1.427 173.597 174.900 0.207 0.000 1.042 103 G CA -0.285 44.913 45.100 0.163 0.000 0.732 103 G HN 0.348 8.738 8.290 0.165 0.000 0.494 104 D N -0.440 120.075 120.400 0.191 0.000 2.442 104 D HA 0.422 5.393 4.640 0.231 -0.193 0.254 104 D C -1.754 174.705 176.300 0.265 0.000 1.069 104 D CA -1.434 52.691 54.000 0.208 0.000 1.017 104 D CB 3.333 44.207 40.800 0.123 0.000 1.172 104 D HN -0.722 7.736 8.370 0.147 0.000 0.561 105 Y N -2.428 117.902 120.300 0.050 0.000 2.317 105 Y HA 0.219 5.001 4.550 0.062 -0.195 0.325 105 Y C -0.889 175.064 175.900 0.088 0.000 1.066 105 Y CA -0.575 57.560 58.100 0.059 0.000 1.203 105 Y CB 2.660 41.144 38.460 0.039 0.000 1.127 105 Y HN -0.351 8.196 8.280 0.269 -0.106 0.451 106 I N 4.947 125.604 120.570 0.145 0.000 2.331 106 I HA 0.242 4.672 4.170 0.164 -0.162 0.292 106 I C -1.378 174.891 176.117 0.254 0.000 0.998 106 I CA -0.801 60.603 61.300 0.173 0.000 1.267 106 I CB 1.045 39.106 38.000 0.101 0.000 1.386 106 I HN 0.075 8.317 8.210 0.053 0.000 0.476 107 Q N 7.020 126.985 119.800 0.275 0.000 2.341 107 Q HA 0.445 4.946 4.340 0.267 0.000 0.268 107 Q C -1.335 174.840 176.000 0.292 0.000 1.013 107 Q CA -1.821 54.169 55.803 0.312 0.000 0.798 107 Q CB 3.090 32.057 28.738 0.381 0.000 1.253 107 Q HN 0.532 8.964 8.270 0.270 0.000 0.457 108 L N 7.660 128.991 121.223 0.180 0.000 2.328 108 L HA 0.135 4.485 4.340 0.016 0.000 0.280 108 L C -0.557 176.283 176.870 -0.050 0.000 1.111 108 L CA -0.421 54.361 54.840 -0.096 0.000 0.909 108 L CB -1.460 40.349 42.059 -0.417 0.000 1.277 108 L HN 0.309 8.671 8.230 0.220 0.000 0.433 109 G N 2.455 111.414 108.800 0.265 0.000 2.483 109 G HA2 -0.165 4.079 3.960 0.364 0.000 0.521 109 G HA3 -0.165 3.941 3.960 0.243 0.000 0.521 109 G C -2.153 173.026 174.900 0.465 0.000 1.278 109 G CA -0.795 44.502 45.100 0.329 0.000 0.965 109 G HN -0.524 7.974 8.290 0.347 0.000 0.504 110 V N -4.200 115.944 119.914 0.384 0.000 2.881 110 V HA 0.500 4.904 4.120 0.473 0.000 0.316 110 V C -1.267 174.933 176.094 0.177 0.000 1.070 110 V CA -4.128 58.392 62.300 0.366 0.000 0.976 110 V CB 1.057 33.092 31.823 0.353 0.000 1.038 110 V HN 0.104 8.471 8.190 0.296 0.000 0.446 111 P HA 0.090 4.526 4.420 0.026 0.000 0.272 111 P C -0.823 176.494 177.300 0.030 0.000 1.240 111 P CA -0.582 62.530 63.100 0.020 0.000 0.791 111 P CB 0.800 32.471 31.700 -0.049 0.000 0.978 112 L N -1.301 119.930 121.223 0.012 0.000 2.569 112 L HA 0.241 4.599 4.340 0.031 0.000 0.247 112 L C 1.961 178.831 176.870 0.001 0.000 1.135 112 L CA -1.352 53.496 54.840 0.014 0.000 0.812 112 L CB 0.488 42.551 42.059 0.008 0.000 1.431 112 L HN 0.356 8.584 8.230 -0.003 0.000 0.499 113 E N -0.474 119.728 120.200 0.003 0.000 2.274 113 E HA -0.183 4.164 4.350 -0.004 0.000 0.194 113 E C -0.297 176.297 176.600 -0.011 0.000 0.996 113 E CA 2.428 58.827 56.400 -0.003 0.000 0.840 113 E CB -0.158 29.544 29.700 0.003 0.000 0.772 113 E HN 0.305 8.671 8.360 0.009 0.000 0.491 114 N N -1.577 117.115 118.700 -0.013 0.000 2.275 114 N HA 0.078 4.807 4.740 -0.019 0.000 0.236 114 N C -2.050 173.443 175.510 -0.028 0.000 1.154 114 N CA -0.428 52.610 53.050 -0.019 0.000 0.866 114 N CB 0.644 39.121 38.487 -0.016 0.000 1.093 114 N HN -0.188 8.153 8.380 -0.010 0.033 0.515 115 K N -0.605 119.777 120.400 -0.031 0.000 2.613 115 K HA 0.212 4.505 4.320 -0.044 0.000 0.248 115 K C -0.880 175.691 176.600 -0.048 0.000 0.959 115 K CA -1.210 55.052 56.287 -0.041 0.000 0.855 115 K CB 1.311 33.784 32.500 -0.044 0.000 1.143 115 K HN -0.822 7.242 8.250 -0.026 0.170 0.437 116 E N 1.532 121.700 120.200 -0.053 0.000 2.049 116 E HA -0.372 3.940 4.350 -0.062 0.000 0.198 116 E C -0.399 176.154 176.600 -0.079 0.000 1.007 116 E CA 2.490 58.852 56.400 -0.063 0.000 0.809 116 E CB 0.343 30.007 29.700 -0.060 0.000 0.749 116 E HN 0.393 8.723 8.360 -0.050 0.000 0.450 117 N N -2.297 116.358 118.700 -0.074 0.000 2.362 117 N HA 0.026 4.703 4.740 -0.105 0.000 0.299 117 N C -1.504 173.969 175.510 -0.061 0.000 1.170 117 N CA -0.967 52.036 53.050 -0.079 0.000 0.825 117 N CB 2.590 41.038 38.487 -0.066 0.000 1.299 117 N HN -0.429 7.911 8.380 -0.066 0.000 0.502 118 A N -0.188 122.607 122.820 -0.041 0.000 2.561 118 A HA -0.143 4.183 4.320 0.010 0.000 0.234 118 A C 0.500 178.050 177.584 -0.058 0.000 1.055 118 A CA 0.697 52.735 52.037 0.002 0.000 0.756 118 A CB 0.331 19.386 19.000 0.091 0.000 0.986 118 A HN 0.343 8.601 8.150 -0.057 -0.142 0.505 119 E N 1.499 121.621 120.200 -0.131 0.000 2.058 119 E HA -0.330 3.870 4.350 -0.249 0.000 0.194 119 E C -0.026 176.327 176.600 -0.412 0.000 0.997 119 E CA 2.537 58.736 56.400 -0.334 0.000 0.801 119 E CB 0.266 29.633 29.700 -0.555 0.000 0.746 119 E HN 0.583 8.896 8.360 -0.078 0.000 0.450 120 Y N -1.703 118.534 120.300 -0.104 0.000 2.365 120 Y HA -0.099 4.277 4.550 -0.290 0.000 0.340 120 Y C -1.323 174.406 175.900 -0.285 0.000 1.016 120 Y CA 0.171 58.145 58.100 -0.210 0.000 1.196 120 Y CB -0.228 38.177 38.460 -0.091 0.000 1.167 120 Y HN -0.256 7.983 8.280 -0.069 0.000 0.509 121 E N 0.667 120.594 120.200 -0.454 0.000 2.343 121 E HA 0.503 4.900 4.350 -0.159 -0.143 0.278 121 E C -1.358 174.793 176.600 -0.748 0.000 0.910 121 E CA -1.158 55.010 56.400 -0.386 0.000 0.757 121 E CB 4.759 34.380 29.700 -0.132 0.000 1.218 121 E HN 0.273 8.274 8.360 -0.599 0.000 0.435 122 Y N 0.493 120.686 120.300 -0.179 0.000 2.790 122 Y HA 0.536 5.164 4.550 -0.254 -0.230 0.323 122 Y C -1.279 174.310 175.900 -0.518 0.000 1.230 122 Y CA -1.858 56.076 58.100 -0.277 0.000 1.121 122 Y CB 4.763 43.111 38.460 -0.187 0.000 1.328 122 Y HN 0.000 8.249 8.280 -0.053 0.000 0.514 123 E N -0.519 119.522 120.200 -0.266 0.000 2.313 123 E HA 0.373 4.689 4.350 -0.403 -0.208 0.280 123 E C -2.059 174.430 176.600 -0.186 0.000 0.898 123 E CA -1.755 54.426 56.400 -0.364 0.000 0.803 123 E CB 4.239 33.651 29.700 -0.480 0.000 1.286 123 E HN -0.031 8.322 8.360 -0.137 -0.075 0.401 124 V N 8.626 128.493 119.914 -0.079 0.000 2.434 124 V HA 0.025 4.358 4.120 -0.028 -0.231 0.281 124 V C -0.557 175.573 176.094 0.060 0.000 1.005 124 V CA 1.302 63.613 62.300 0.018 0.000 1.089 124 V CB -0.961 30.915 31.823 0.088 0.000 0.978 124 V HN 0.390 8.544 8.190 -0.060 0.000 0.474 125 T N 8.539 123.067 114.554 -0.044 0.000 2.909 125 T HA 0.307 4.706 4.350 -0.165 -0.147 0.299 125 T C -2.407 172.068 174.700 -0.374 0.000 1.073 125 T CA -2.238 59.743 62.100 -0.198 0.000 0.999 125 T CB 1.991 70.695 68.868 -0.273 0.000 1.098 125 T HN 0.103 8.299 8.240 -0.074 0.000 0.477 126 E N 5.665 125.460 120.200 -0.676 0.000 2.081 126 E HA 0.121 3.955 4.350 -0.860 0.000 0.281 126 E C -1.615 174.731 176.600 -0.422 0.000 0.986 126 E CA -0.940 54.943 56.400 -0.863 0.000 0.796 126 E CB 0.731 29.628 29.700 -1.338 0.000 1.085 126 E HN -0.106 8.058 8.360 -0.604 -0.166 0.398 127 E N 5.843 125.889 120.200 -0.256 0.000 2.292 127 E HA 0.284 4.567 4.350 -0.113 0.000 0.272 127 E C -1.126 175.479 176.600 0.008 0.000 0.881 127 E CA -1.549 54.788 56.400 -0.105 0.000 0.754 127 E CB 4.296 33.953 29.700 -0.072 0.000 1.201 127 E HN -0.401 7.818 8.360 -0.235 0.000 0.425 128 D N 4.273 124.699 120.400 0.043 0.000 2.419 128 D HA -0.208 4.512 4.640 0.133 0.000 0.236 128 D C 0.990 177.412 176.300 0.203 0.000 1.165 128 D CA 1.913 55.986 54.000 0.122 0.000 0.882 128 D CB 0.268 41.131 40.800 0.104 0.000 1.201 128 D HN 0.572 8.951 8.370 0.015 0.000 0.443 129 W N 3.595 124.950 121.300 0.092 0.000 2.350 129 W HA -0.450 4.297 4.660 0.146 0.000 0.289 129 W C 0.454 177.070 176.519 0.162 0.000 1.215 129 W CA 4.014 61.433 57.345 0.123 0.000 1.236 129 W CB 0.485 29.999 29.460 0.090 0.000 1.130 129 W HN 0.486 8.902 8.180 0.393 0.000 0.541 130 E N -4.994 115.259 120.200 0.087 0.000 2.478 130 E HA -0.220 4.098 4.350 -0.054 0.000 0.198 130 E C 0.541 177.143 176.600 0.004 0.000 1.046 130 E CA 1.946 58.358 56.400 0.021 0.000 0.870 130 E CB -0.870 28.893 29.700 0.105 0.000 0.818 130 E HN 0.193 8.667 8.360 0.225 0.021 0.527 131 T N -0.237 114.328 114.554 0.019 0.000 3.034 131 T HA -0.025 4.342 4.350 0.028 0.000 0.248 131 T C 1.006 175.757 174.700 0.084 0.000 1.040 131 T CA 3.282 65.418 62.100 0.060 0.000 1.107 131 T CB 0.982 69.918 68.868 0.114 0.000 0.932 131 T HN -0.044 8.006 8.240 0.048 0.219 0.474 132 I N 0.416 121.023 120.570 0.063 0.000 3.645 132 I HA -0.176 4.181 4.170 0.312 0.000 0.300 132 I C -0.025 175.940 176.117 -0.254 0.000 1.260 132 I CA 1.297 62.667 61.300 0.118 0.000 1.365 132 I CB 0.271 38.437 38.000 0.277 0.000 1.077 132 I HN -0.662 7.559 8.210 0.018 0.000 0.439 133 Y N 1.903 121.812 120.300 -0.650 0.000 2.053 133 Y HA -0.387 3.477 4.550 -1.143 0.000 0.277 133 Y C -0.525 175.099 175.900 -0.460 0.000 1.159 133 Y CA 3.931 61.510 58.100 -0.868 0.000 1.125 133 Y CB -2.911 34.945 38.460 -1.007 0.000 0.969 133 Y HN -0.085 7.916 8.280 -0.403 0.037 0.492 134 P HA -0.199 3.515 4.420 -1.178 0.000 0.215 134 P C 0.059 176.974 177.300 -0.642 0.000 1.157 134 P CA 2.166 64.733 63.100 -0.888 0.000 0.874 134 P CB -0.303 31.055 31.700 -0.570 0.000 0.790 135 C N -1.721 117.185 119.300 -0.656 0.000 2.683 135 C HA 0.163 4.283 4.460 -0.567 0.000 0.371 135 C C -1.363 173.270 174.990 -0.596 0.000 1.330 135 C CA -0.865 57.706 59.018 -0.745 0.000 1.664 135 C CB -1.466 25.530 27.740 -1.240 0.000 2.051 135 C HN 0.048 7.886 8.230 -0.654 0.000 0.544 136 L N 1.598 122.625 121.223 -0.326 0.000 2.479 136 L HA 0.191 4.548 4.340 -0.031 -0.035 0.249 136 L C -0.580 176.260 176.870 -0.050 0.000 1.178 136 L CA -0.194 54.582 54.840 -0.106 0.000 0.811 136 L CB 1.822 43.868 42.059 -0.022 0.000 1.187 136 L HN -0.600 7.370 8.230 -0.342 0.054 0.480 137 S N -0.923 114.801 115.700 0.039 0.000 2.690 137 S HA 0.323 4.789 4.470 -0.007 0.000 0.291 137 S C -1.816 172.868 174.600 0.140 0.000 1.138 137 S CA -2.831 55.375 58.200 0.010 0.000 1.013 137 S CB 1.374 64.434 63.200 -0.234 0.000 1.053 137 S HN -0.228 8.142 8.310 0.100 0.000 0.539 138 P HA -0.020 4.484 4.420 0.141 0.000 0.267 138 P C -1.350 176.125 177.300 0.293 0.000 1.328 138 P CA -0.318 62.884 63.100 0.171 0.000 0.990 138 P CB -0.351 31.416 31.700 0.111 0.000 1.168 139 K N 3.913 124.484 120.400 0.285 0.000 2.378 139 K HA 0.011 4.591 4.320 0.179 -0.152 0.288 139 K C 0.213 176.866 176.600 0.088 0.000 1.057 139 K CA 0.162 56.558 56.287 0.182 0.000 0.971 139 K CB -0.090 32.486 32.500 0.127 0.000 0.975 139 K HN -0.367 8.030 8.250 0.245 0.000 0.475 140 S N 6.577 122.299 115.700 0.037 0.000 2.470 140 S HA 0.008 4.525 4.470 0.079 0.000 0.222 140 S C 0.875 175.494 174.600 0.031 0.000 1.024 140 S CA 0.921 59.149 58.200 0.046 0.000 0.931 140 S CB 1.366 64.581 63.200 0.025 0.000 0.791 140 S HN 0.681 8.875 8.310 -0.008 0.112 0.513 141 G N 2.200 110.978 108.800 -0.037 0.000 2.563 141 G HA2 0.212 4.176 3.960 0.006 0.000 0.283 141 G HA3 0.212 4.130 3.960 -0.070 0.000 0.283 141 G C -2.007 172.885 174.900 -0.014 0.000 1.309 141 G CA -1.545 43.537 45.100 -0.030 0.000 1.022 141 G HN -0.824 7.317 8.290 -0.105 0.086 0.501 142 P HA 0.144 4.571 4.420 0.012 0.000 0.273 142 P C -1.484 175.812 177.300 -0.006 0.000 1.250 142 P CA -0.202 62.898 63.100 -0.000 0.000 0.793 142 P CB 1.362 33.061 31.700 -0.002 0.000 1.011 143 S N -1.878 113.824 115.700 0.004 0.000 2.588 143 S HA 0.149 4.614 4.470 -0.008 0.000 0.269 143 S C -0.341 174.258 174.600 -0.002 0.000 1.157 143 S CA -0.548 57.654 58.200 0.003 0.000 0.824 143 S CB 1.527 64.743 63.200 0.027 0.000 1.126 143 S HN -0.202 8.112 8.310 0.008 0.000 0.464 144 S N 1.959 117.649 115.700 -0.017 0.000 3.517 144 S HA 0.095 4.554 4.470 -0.018 0.000 0.284 144 S C 0.763 175.353 174.600 -0.015 0.000 1.260 144 S CA -0.527 57.659 58.200 -0.025 0.000 0.975 144 S CB -0.504 62.668 63.200 -0.048 0.000 1.540 144 S HN 0.309 8.602 8.310 -0.027 0.000 0.506 145 G N 0.000 108.800 108.800 0.000 0.000 5.446 145 G HA2 0.000 nan 3.960 nan 0.000 0.244 145 G HA3 0.000 3.969 3.960 0.016 0.000 0.244 145 G CA 0.000 45.106 45.100 0.010 0.000 0.502 145 G HN 0.000 8.266 8.290 0.001 0.024 0.925