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 2eef_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAES ESFVLDFSQP SADYLDFRNR LQADHVCLEN CVLKDKAIAG DATA SEQUENCE TVKVQNLAFE KTVKIRMTFD TWKSYTDFPC QYVKDTYAGS DRDTFSFDIS DATA SEQUENCE LPEKIQSYER MEFAVYYECN GQTYWDSNRG KNYRIIRAEL KSTQGMTKPH DATA SEQUENCE SGPDLG 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 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.888 174.900 -0.020 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 S N 3.025 118.707 115.700 -0.030 0.000 2.558 2 S HA 0.085 4.529 4.470 -0.044 0.000 0.288 2 S C -0.638 173.937 174.600 -0.041 0.000 1.318 2 S CA -0.195 57.978 58.200 -0.046 0.000 1.056 2 S CB 0.798 63.952 63.200 -0.076 0.000 0.853 2 S HN -0.096 8.197 8.310 -0.028 0.000 0.505 3 S N 3.057 118.732 115.700 -0.041 0.000 2.510 3 S HA 0.033 4.488 4.470 -0.026 0.000 0.279 3 S C 0.986 175.563 174.600 -0.038 0.000 1.284 3 S CA -0.226 57.955 58.200 -0.033 0.000 1.059 3 S CB 0.387 63.570 63.200 -0.027 0.000 0.901 3 S HN -0.111 8.172 8.310 -0.045 0.000 0.491 4 G N 2.638 111.421 108.800 -0.029 0.000 2.760 4 G HA2 -0.179 3.762 3.960 -0.033 0.000 0.236 4 G HA3 -0.179 3.768 3.960 -0.021 0.000 0.236 4 G C -0.088 174.795 174.900 -0.028 0.000 1.243 4 G CA -0.300 44.783 45.100 -0.028 0.000 0.850 4 G HN 0.291 8.567 8.290 -0.024 0.000 0.595 5 S N -0.098 115.586 115.700 -0.027 0.000 2.484 5 S HA 0.096 4.553 4.470 -0.022 0.000 0.242 5 S C -0.947 173.644 174.600 -0.015 0.000 1.158 5 S CA 0.114 58.300 58.200 -0.023 0.000 1.162 5 S CB 0.195 63.379 63.200 -0.027 0.000 0.850 5 S HN -0.018 8.276 8.310 -0.026 0.000 0.477 6 S N 2.677 118.369 115.700 -0.013 0.000 2.411 6 S HA 0.039 4.504 4.470 -0.009 0.000 0.304 6 S C -0.173 174.423 174.600 -0.007 0.000 1.098 6 S CA 0.179 58.374 58.200 -0.009 0.000 1.068 6 S CB -0.031 63.164 63.200 -0.009 0.000 1.032 6 S HN -0.235 7.990 8.310 -0.014 0.076 0.511 7 G N 4.832 113.628 108.800 -0.006 0.000 3.273 7 G HA2 -0.323 3.636 3.960 -0.003 0.000 0.325 7 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.325 7 G C -2.134 172.765 174.900 -0.002 0.000 0.960 7 G CA 0.112 45.209 45.100 -0.004 0.000 0.808 7 G HN 0.433 8.719 8.290 -0.006 0.000 0.387 8 A N 1.895 124.716 122.820 0.000 0.000 2.583 8 A HA 0.201 4.523 4.320 0.003 0.000 0.298 8 A C -2.575 175.015 177.584 0.011 0.000 1.055 8 A CA -0.443 51.596 52.037 0.004 0.000 0.714 8 A CB 2.097 21.099 19.000 0.003 0.000 1.277 8 A HN -0.215 7.935 8.150 0.000 0.000 0.406 9 E N 2.611 122.819 120.200 0.015 0.000 2.220 9 E HA 0.280 4.646 4.350 0.027 0.000 0.256 9 E C -1.369 175.252 176.600 0.035 0.000 0.881 9 E CA -0.901 55.513 56.400 0.024 0.000 0.766 9 E CB 1.514 31.224 29.700 0.017 0.000 1.187 9 E HN 0.193 8.560 8.360 0.011 0.000 0.419 10 S N 5.446 121.184 115.700 0.064 0.000 2.537 10 S HA 0.091 4.588 4.470 0.045 0.000 0.275 10 S C 0.538 175.195 174.600 0.094 0.000 1.272 10 S CA 0.114 58.365 58.200 0.086 0.000 1.050 10 S CB 1.104 64.406 63.200 0.169 0.000 0.961 10 S HN 0.191 8.542 8.310 0.069 0.000 0.496 11 E N 5.381 125.598 120.200 0.028 0.000 2.447 11 E HA -0.112 4.256 4.350 0.029 0.000 0.259 11 E C -0.563 176.078 176.600 0.069 0.000 1.196 11 E CA 0.291 56.698 56.400 0.012 0.000 0.995 11 E CB 0.682 30.352 29.700 -0.049 0.000 0.974 11 E HN 0.325 8.680 8.360 -0.008 0.000 0.465 12 S N -1.865 113.882 115.700 0.078 0.000 2.587 12 S HA -0.086 4.561 4.470 0.296 0.000 0.260 12 S C -0.664 174.039 174.600 0.171 0.000 1.353 12 S CA 1.246 59.556 58.200 0.182 0.000 0.995 12 S CB 0.666 63.925 63.200 0.099 0.000 0.912 12 S HN -0.055 8.278 8.310 0.039 0.000 0.568 13 F N -0.377 119.577 119.950 0.008 0.000 2.557 13 F HA 0.721 5.345 4.527 0.021 -0.085 0.336 13 F C -0.434 175.371 175.800 0.009 0.000 1.058 13 F CA -1.068 56.944 58.000 0.019 0.000 0.988 13 F CB 3.066 42.088 39.000 0.037 0.000 1.275 13 F HN -0.078 8.495 8.300 0.454 0.000 0.488 14 V N -3.705 116.312 119.914 0.171 0.000 3.119 14 V HA 0.490 4.642 4.120 0.053 0.000 0.311 14 V C -2.433 173.695 176.094 0.058 0.000 1.259 14 V CA -2.644 59.697 62.300 0.068 0.000 1.067 14 V CB 2.804 34.630 31.823 0.005 0.000 1.123 14 V HN 0.834 9.021 8.190 0.180 0.110 0.463 15 L N -2.068 119.107 121.223 -0.080 0.000 2.329 15 L HA 0.203 4.519 4.340 -0.041 0.000 0.279 15 L C -0.552 176.208 176.870 -0.183 0.000 1.014 15 L CA -0.776 53.915 54.840 -0.249 0.000 0.814 15 L CB 1.449 43.036 42.059 -0.787 0.000 1.257 15 L HN -0.152 8.015 8.230 -0.106 0.000 0.424 16 D N 2.380 122.814 120.400 0.055 0.000 2.434 16 D HA 0.048 4.738 4.640 0.084 0.000 0.232 16 D C -1.420 175.060 176.300 0.300 0.000 1.166 16 D CA 0.465 54.570 54.000 0.174 0.000 0.830 16 D CB 0.323 41.268 40.800 0.242 0.000 0.960 16 D HN -0.087 8.426 8.370 0.240 0.000 0.497 17 F N -5.165 114.869 119.950 0.139 0.000 2.654 17 F HA 0.275 4.870 4.527 0.113 0.000 0.308 17 F C -2.298 173.584 175.800 0.137 0.000 1.108 17 F CA -3.012 55.075 58.000 0.146 0.000 0.957 17 F CB 1.631 40.759 39.000 0.212 0.000 1.309 17 F HN -0.931 6.988 8.300 -0.447 0.113 0.446 18 S N 2.499 118.355 115.700 0.260 0.000 2.513 18 S HA 0.137 4.640 4.470 0.054 0.000 0.276 18 S C 0.117 174.876 174.600 0.266 0.000 1.254 18 S CA -0.354 57.943 58.200 0.162 0.000 1.053 18 S CB 1.026 64.308 63.200 0.136 0.000 0.958 18 S HN -0.099 8.397 8.310 0.311 0.000 0.491 19 Q N 4.052 123.956 119.800 0.173 0.000 2.431 19 Q HA -0.100 4.423 4.340 0.305 0.000 0.349 19 Q C -0.438 175.722 176.000 0.266 0.000 1.119 19 Q CA -0.567 55.370 55.803 0.223 0.000 1.065 19 Q CB -1.040 27.767 28.738 0.114 0.000 1.149 19 Q HN 0.541 8.858 8.270 0.078 0.000 0.403 20 P HA -0.135 4.485 4.420 0.333 0.000 0.215 20 P C 1.328 178.819 177.300 0.319 0.000 1.157 20 P CA 1.691 65.017 63.100 0.376 0.000 0.859 20 P CB 0.770 32.766 31.700 0.492 0.000 0.786 21 S N 0.516 116.314 115.700 0.164 0.000 2.392 21 S HA -0.489 3.677 4.470 -0.508 0.000 0.232 21 S C 1.317 175.913 174.600 -0.007 0.000 1.041 21 S CA 2.867 60.990 58.200 -0.128 0.000 1.026 21 S CB -0.538 62.567 63.200 -0.158 0.000 0.845 21 S HN -0.467 7.961 8.310 0.196 0.000 0.465 22 A N 0.221 123.081 122.820 0.066 0.000 1.929 22 A HA -0.241 4.109 4.320 0.050 0.000 0.221 22 A C 0.550 178.194 177.584 0.101 0.000 1.211 22 A CA 2.035 54.117 52.037 0.076 0.000 0.657 22 A CB -0.403 18.653 19.000 0.093 0.000 0.827 22 A HN 0.139 8.328 8.150 0.089 0.014 0.462 23 D N -0.961 119.523 120.400 0.141 0.000 2.456 23 D HA 0.216 4.945 4.640 0.148 0.000 0.219 23 D C -0.678 175.749 176.300 0.213 0.000 1.126 23 D CA -0.689 53.409 54.000 0.163 0.000 0.890 23 D CB -0.291 40.600 40.800 0.151 0.000 1.025 23 D HN -0.542 7.922 8.370 0.162 0.003 0.511 24 Y N 6.578 126.919 120.300 0.067 0.000 2.207 24 Y HA -0.450 4.107 4.550 0.012 0.000 0.287 24 Y C 0.465 176.458 175.900 0.156 0.000 1.156 24 Y CA 4.004 62.146 58.100 0.069 0.000 1.182 24 Y CB 0.354 38.830 38.460 0.027 0.000 0.979 24 Y HN -0.070 8.373 8.280 0.273 0.000 0.521 25 L N -2.255 119.017 121.223 0.081 0.000 1.993 25 L HA -0.247 4.012 4.340 -0.135 0.000 0.206 25 L C 1.863 178.737 176.870 0.006 0.000 1.074 25 L CA 3.018 57.852 54.840 -0.010 0.000 0.746 25 L CB -1.566 40.529 42.059 0.059 0.000 0.896 25 L HN -0.464 7.872 8.230 0.193 0.010 0.435 26 D N -2.055 118.383 120.400 0.063 0.000 2.311 26 D HA -0.262 4.386 4.640 0.015 0.000 0.212 26 D C 2.475 178.816 176.300 0.069 0.000 0.972 26 D CA 2.812 56.845 54.000 0.054 0.000 0.887 26 D CB -0.243 40.603 40.800 0.076 0.000 0.915 26 D HN 0.190 8.613 8.370 0.087 0.000 0.497 27 F N 0.358 120.277 119.950 -0.052 0.000 2.148 27 F HA -0.032 4.487 4.527 -0.013 0.000 0.285 27 F C 0.997 176.729 175.800 -0.112 0.000 1.092 27 F CA 2.303 60.274 58.000 -0.048 0.000 1.218 27 F CB 0.877 39.873 39.000 -0.006 0.000 1.059 27 F HN -0.565 7.684 8.300 0.209 0.176 0.490 28 R N 0.478 121.038 120.500 0.099 0.000 2.139 28 R HA -0.537 3.772 4.340 -0.052 0.000 0.243 28 R C 2.161 178.342 176.300 -0.200 0.000 1.145 28 R CA 3.406 59.447 56.100 -0.100 0.000 0.976 28 R CB -0.715 29.422 30.300 -0.271 0.000 0.866 28 R HN 0.178 8.445 8.270 0.172 0.107 0.449 29 N N -1.101 117.499 118.700 -0.166 0.000 2.149 29 N HA -0.270 4.386 4.740 -0.139 0.000 0.188 29 N C 2.024 177.411 175.510 -0.204 0.000 1.019 29 N CA 3.113 56.071 53.050 -0.153 0.000 0.857 29 N CB -0.296 38.129 38.487 -0.103 0.000 0.997 29 N HN -0.001 8.279 8.380 -0.125 0.025 0.426 30 R N -1.605 118.736 120.500 -0.264 0.000 2.093 30 R HA -0.105 4.099 4.340 -0.227 0.000 0.224 30 R C 2.129 178.225 176.300 -0.340 0.000 1.101 30 R CA 1.394 57.322 56.100 -0.287 0.000 0.979 30 R CB -0.503 29.616 30.300 -0.303 0.000 0.877 30 R HN -0.033 7.940 8.270 -0.287 0.125 0.441 31 L N -0.554 120.425 121.223 -0.408 0.000 2.478 31 L HA -0.106 4.158 4.340 -0.303 -0.106 0.223 31 L C 0.951 177.655 176.870 -0.277 0.000 1.140 31 L CA 1.908 56.551 54.840 -0.329 0.000 0.842 31 L CB -0.061 41.817 42.059 -0.302 0.000 0.953 31 L HN -0.410 7.444 8.230 -0.481 0.087 0.452 32 Q N -1.529 118.094 119.800 -0.295 0.000 2.402 32 Q HA -0.030 4.161 4.340 -0.248 0.000 0.231 32 Q C 0.788 176.518 176.000 -0.451 0.000 0.888 32 Q CA 1.749 57.378 55.803 -0.289 0.000 0.938 32 Q CB 0.601 29.237 28.738 -0.170 0.000 1.086 32 Q HN 0.028 7.949 8.270 -0.286 0.177 0.543 33 A N -1.214 121.365 122.820 -0.402 0.000 2.063 33 A HA 0.068 4.187 4.320 -0.335 0.000 0.211 33 A C 0.662 177.986 177.584 -0.434 0.000 1.177 33 A CA 1.376 53.199 52.037 -0.357 0.000 0.759 33 A CB 1.004 19.884 19.000 -0.200 0.000 0.857 33 A HN -0.303 7.555 8.150 -0.333 0.093 0.468 34 D N -3.467 116.658 120.400 -0.458 0.000 2.474 34 D HA 0.048 4.566 4.640 -0.203 0.000 0.213 34 D C -0.522 175.452 176.300 -0.543 0.000 1.120 34 D CA -0.402 53.394 54.000 -0.339 0.000 0.836 34 D CB 1.158 41.870 40.800 -0.146 0.000 1.019 34 D HN -0.049 7.952 8.370 -0.431 0.111 0.507 35 H N -5.863 112.967 119.070 -0.399 0.000 2.862 35 H HA -0.435 4.212 4.556 -0.237 -0.233 0.290 35 H C -1.682 173.515 175.328 -0.218 0.000 1.211 35 H CA 1.232 57.050 56.048 -0.383 0.000 1.140 35 H CB -2.787 26.564 29.762 -0.686 0.000 1.341 35 H HN -0.168 7.616 8.280 -0.716 0.066 0.392 36 V N -2.508 117.326 119.914 -0.133 0.000 3.036 36 V HA 0.312 4.579 4.120 -0.105 -0.210 0.280 36 V C -2.651 173.358 176.094 -0.141 0.000 1.497 36 V CA -0.248 62.008 62.300 -0.075 0.000 0.982 36 V CB 3.382 35.265 31.823 0.100 0.000 1.171 36 V HN -0.744 7.289 8.190 -0.222 0.023 0.444 37 C N 5.244 124.466 119.300 -0.130 0.000 3.199 37 C HA 0.275 4.678 4.460 -0.095 0.000 0.392 37 C C -1.994 173.045 174.990 0.083 0.000 1.050 37 C CA -1.342 57.566 59.018 -0.183 0.000 1.222 37 C CB 3.676 30.968 27.740 -0.746 0.000 1.595 37 C HN 0.145 8.336 8.230 -0.065 0.000 0.560 38 L N 6.116 127.484 121.223 0.241 0.000 2.410 38 L HA -0.060 4.495 4.340 0.358 0.000 0.273 38 L C -1.397 175.780 176.870 0.512 0.000 1.144 38 L CA 1.098 56.174 54.840 0.393 0.000 0.863 38 L CB 0.778 43.123 42.059 0.477 0.000 1.140 38 L HN 0.606 8.961 8.230 0.208 0.000 0.463 39 E N 6.430 126.873 120.200 0.405 0.000 2.014 39 E HA -0.167 4.385 4.350 0.335 0.000 0.190 39 E C -0.751 175.948 176.600 0.165 0.000 0.980 39 E CA 2.609 59.168 56.400 0.264 0.000 0.807 39 E CB 1.370 31.125 29.700 0.091 0.000 0.770 39 E HN 0.942 9.497 8.360 0.325 0.000 0.451 40 N N -6.407 112.363 118.700 0.116 0.000 2.308 40 N HA 0.060 4.878 4.740 0.130 0.000 0.283 40 N C -2.923 172.623 175.510 0.060 0.000 1.105 40 N CA -0.452 52.643 53.050 0.075 0.000 0.840 40 N CB 2.504 40.979 38.487 -0.020 0.000 1.633 40 N HN -0.527 7.915 8.380 0.104 0.000 0.476 41 C N 3.293 122.646 119.300 0.088 0.000 2.407 41 C HA 0.683 5.298 4.460 -0.028 -0.172 0.328 41 C C -1.173 173.826 174.990 0.015 0.000 1.137 41 C CA -1.733 57.331 59.018 0.076 0.000 1.390 41 C CB 0.710 28.596 27.740 0.243 0.000 1.989 41 C HN 0.406 8.701 8.230 0.108 0.000 0.432 42 V N 5.041 124.923 119.914 -0.054 0.000 2.997 42 V HA 0.464 4.561 4.120 -0.039 0.000 0.311 42 V C -2.485 173.590 176.094 -0.032 0.000 1.066 42 V CA -1.580 60.690 62.300 -0.050 0.000 1.039 42 V CB 2.068 33.847 31.823 -0.074 0.000 1.081 42 V HN 1.143 9.265 8.190 -0.114 0.000 0.467 43 L N 1.378 122.590 121.223 -0.018 0.000 2.346 43 L HA 0.284 4.625 4.340 0.002 0.000 0.276 43 L C -1.020 175.847 176.870 -0.004 0.000 1.006 43 L CA -0.913 53.929 54.840 0.003 0.000 0.817 43 L CB 2.745 44.827 42.059 0.039 0.000 1.272 43 L HN 0.203 8.419 8.230 -0.022 0.000 0.421 44 K N 2.748 123.143 120.400 -0.008 0.000 2.263 44 K HA 0.375 4.692 4.320 -0.005 0.000 0.249 44 K C -1.582 175.016 176.600 -0.003 0.000 1.076 44 K CA -2.246 54.034 56.287 -0.012 0.000 0.884 44 K CB 3.308 35.789 32.500 -0.031 0.000 1.394 44 K HN 0.861 9.016 8.250 -0.012 0.088 0.476 45 D N 2.350 122.747 120.400 -0.005 0.000 2.451 45 D HA -0.182 4.470 4.640 0.019 0.000 0.254 45 D C 0.378 176.663 176.300 -0.025 0.000 1.204 45 D CA 1.581 55.580 54.000 -0.001 0.000 0.896 45 D CB -0.233 40.565 40.800 -0.003 0.000 1.136 45 D HN 0.247 8.612 8.370 -0.009 0.000 0.499 46 K N -3.019 117.360 120.400 -0.036 0.000 3.010 46 K HA -0.398 3.842 4.320 -0.133 0.000 0.255 46 K C -1.163 175.382 176.600 -0.091 0.000 0.929 46 K CA 1.099 57.335 56.287 -0.086 0.000 0.687 46 K CB -2.180 30.277 32.500 -0.072 0.000 1.304 46 K HN 0.365 8.610 8.250 -0.008 0.000 0.479 47 A N -5.703 117.072 122.820 -0.076 0.000 2.597 47 A HA 0.604 5.075 4.320 -0.086 -0.202 0.292 47 A C -2.677 174.875 177.584 -0.054 0.000 1.057 47 A CA -0.705 51.290 52.037 -0.071 0.000 0.674 47 A CB 3.520 22.483 19.000 -0.062 0.000 1.278 47 A HN -0.493 7.514 8.150 -0.061 0.106 0.416 48 I N -6.381 114.160 120.570 -0.049 0.000 3.239 48 I HA 0.722 4.873 4.170 -0.032 0.000 0.314 48 I C -2.718 173.362 176.117 -0.062 0.000 1.126 48 I CA -2.699 58.584 61.300 -0.028 0.000 0.973 48 I CB 4.486 42.495 38.000 0.015 0.000 1.252 48 I HN 0.743 8.918 8.210 -0.058 0.000 0.463 49 A N -2.296 120.442 122.820 -0.137 0.000 2.540 49 A HA 1.005 5.255 4.320 -0.515 -0.239 0.297 49 A C -2.113 175.075 177.584 -0.661 0.000 1.056 49 A CA -0.896 50.899 52.037 -0.404 0.000 0.700 49 A CB 3.489 22.325 19.000 -0.274 0.000 1.280 49 A HN 0.306 8.404 8.150 -0.086 0.000 0.398 50 G N -0.588 107.294 108.800 -1.530 0.000 2.703 50 G HA2 0.610 4.413 3.960 -0.494 0.000 0.294 50 G HA3 0.610 4.054 3.960 -0.821 0.023 0.294 50 G C -3.070 171.271 174.900 -0.931 0.000 1.451 50 G CA 0.436 44.868 45.100 -1.114 0.000 0.869 50 G HN -0.047 7.028 8.290 -2.024 0.000 0.516 51 T N 0.093 114.506 114.554 -0.235 0.000 2.779 51 T HA 0.721 5.200 4.350 -0.048 -0.158 0.280 51 T C -0.494 174.302 174.700 0.160 0.000 0.987 51 T CA -2.274 59.799 62.100 -0.045 0.000 0.966 51 T CB 1.854 70.663 68.868 -0.097 0.000 0.933 51 T HN 0.184 8.341 8.240 -0.138 0.000 0.442 52 V N 5.241 125.297 119.914 0.236 0.000 2.612 52 V HA 0.181 4.464 4.120 0.272 0.000 0.301 52 V C -1.093 175.099 176.094 0.164 0.000 1.046 52 V CA -1.561 60.884 62.300 0.242 0.000 0.946 52 V CB 2.005 33.975 31.823 0.244 0.000 1.003 52 V HN 1.058 9.394 8.190 0.244 0.000 0.459 53 K N 3.546 124.037 120.400 0.152 0.000 2.118 53 K HA 0.506 4.869 4.320 0.072 0.000 0.254 53 K C -0.657 175.926 176.600 -0.028 0.000 0.961 53 K CA -2.742 53.606 56.287 0.101 0.000 0.876 53 K CB 2.483 35.123 32.500 0.233 0.000 1.077 53 K HN 0.521 8.776 8.250 0.187 0.107 0.440 54 V N -5.753 114.115 119.914 -0.076 0.000 3.087 54 V HA 0.492 4.594 4.120 -0.263 -0.140 0.306 54 V C -2.193 173.863 176.094 -0.064 0.000 1.187 54 V CA -2.801 59.348 62.300 -0.252 0.000 0.999 54 V CB 3.507 34.889 31.823 -0.734 0.000 1.049 54 V HN -0.284 7.897 8.190 -0.015 0.000 0.431 55 Q N 0.884 120.698 119.800 0.023 0.000 2.293 55 Q HA 0.024 4.409 4.340 0.075 0.000 0.251 55 Q C 0.348 176.420 176.000 0.120 0.000 0.930 55 Q CA -0.165 55.697 55.803 0.098 0.000 0.893 55 Q CB 1.243 30.076 28.738 0.160 0.000 1.215 55 Q HN -0.166 8.135 8.270 0.051 0.000 0.425 56 N N 3.479 122.235 118.700 0.094 0.000 3.115 56 N HA -0.120 4.695 4.740 0.124 0.000 0.305 56 N C -0.250 175.288 175.510 0.045 0.000 1.305 56 N CA 0.362 53.468 53.050 0.092 0.000 1.154 56 N CB -1.775 36.764 38.487 0.087 0.000 1.454 56 N HN 0.441 8.870 8.380 0.082 0.000 0.551 57 L N -1.562 119.687 121.223 0.043 0.000 2.005 57 L HA -0.183 4.129 4.340 -0.046 0.000 0.207 57 L C 0.724 177.511 176.870 -0.137 0.000 1.072 57 L CA 1.929 56.745 54.840 -0.040 0.000 0.744 57 L CB -0.124 41.900 42.059 -0.059 0.000 0.895 57 L HN -0.020 8.175 8.230 0.107 0.100 0.433 58 A N -4.879 117.863 122.820 -0.130 0.000 2.389 58 A HA 0.180 4.127 4.320 -0.622 0.000 0.293 58 A C -0.676 176.773 177.584 -0.224 0.000 1.186 58 A CA -0.791 51.043 52.037 -0.338 0.000 0.828 58 A CB 1.587 20.451 19.000 -0.227 0.000 1.369 58 A HN -0.721 7.426 8.150 -0.005 0.000 0.446 59 F N -2.234 117.764 119.950 0.080 0.000 2.074 59 F HA -0.197 4.391 4.527 0.102 0.000 0.290 59 F C 0.983 176.851 175.800 0.112 0.000 1.118 59 F CA 1.053 59.107 58.000 0.090 0.000 1.199 59 F CB -0.063 38.974 39.000 0.062 0.000 1.012 59 F HN 0.146 7.994 8.300 -0.753 0.000 0.472 60 E N 1.083 121.446 120.200 0.272 0.000 2.376 60 E HA -0.066 4.399 4.350 0.193 0.000 0.266 60 E C -0.760 175.929 176.600 0.148 0.000 1.009 60 E CA 0.656 57.164 56.400 0.180 0.000 0.902 60 E CB -0.060 29.715 29.700 0.124 0.000 0.972 60 E HN -0.003 8.530 8.360 0.290 0.000 0.439 61 K N 2.727 123.221 120.400 0.157 0.000 2.464 61 K HA 0.579 5.140 4.320 0.190 -0.127 0.253 61 K C -0.703 175.880 176.600 -0.027 0.000 0.933 61 K CA -1.178 55.202 56.287 0.155 0.000 0.801 61 K CB 3.545 36.198 32.500 0.255 0.000 1.271 61 K HN -0.017 8.330 8.250 0.162 0.000 0.430 62 T N 4.909 119.412 114.554 -0.085 0.000 2.864 62 T HA 0.236 4.451 4.350 -0.226 0.000 0.299 62 T C -1.924 172.547 174.700 -0.382 0.000 1.011 62 T CA -0.017 61.939 62.100 -0.240 0.000 0.975 62 T CB 1.802 70.533 68.868 -0.227 0.000 0.962 62 T HN 0.125 8.383 8.240 0.030 0.000 0.448 63 V N 7.938 127.582 119.914 -0.451 0.000 2.378 63 V HA 0.412 4.440 4.120 -0.421 -0.160 0.288 63 V C -1.656 174.293 176.094 -0.243 0.000 1.016 63 V CA -0.755 61.295 62.300 -0.416 0.000 0.840 63 V CB 1.206 32.715 31.823 -0.523 0.000 0.994 63 V HN 0.627 8.552 8.190 -0.442 0.000 0.431 64 K N 6.707 126.979 120.400 -0.214 0.000 2.507 64 K HA 0.627 5.118 4.320 0.049 -0.142 0.251 64 K C -1.479 175.177 176.600 0.093 0.000 0.943 64 K CA -1.276 55.018 56.287 0.012 0.000 0.794 64 K CB 4.296 36.873 32.500 0.128 0.000 1.188 64 K HN 0.069 8.100 8.250 -0.366 0.000 0.428 65 I N 3.373 124.012 120.570 0.114 0.000 2.395 65 I HA 0.159 4.523 4.170 0.122 -0.121 0.289 65 I C -0.903 175.360 176.117 0.244 0.000 1.023 65 I CA -1.840 59.521 61.300 0.100 0.000 1.350 65 I CB 0.305 38.178 38.000 -0.212 0.000 1.409 65 I HN 0.107 8.399 8.210 0.137 0.000 0.507 66 R N 8.454 129.142 120.500 0.313 0.000 2.239 66 R HA 0.377 4.838 4.340 0.202 0.000 0.332 66 R C -1.861 174.581 176.300 0.237 0.000 0.988 66 R CA -1.426 54.842 56.100 0.280 0.000 0.859 66 R CB 1.790 32.294 30.300 0.340 0.000 1.148 66 R HN 0.690 9.186 8.270 0.376 0.000 0.482 67 M N 8.100 127.790 119.600 0.149 0.000 2.602 67 M HA 0.655 5.226 4.480 -0.095 -0.148 0.312 67 M C -2.199 173.872 176.300 -0.381 0.000 1.181 67 M CA -0.783 54.473 55.300 -0.074 0.000 0.910 67 M CB 4.311 36.903 32.600 -0.014 0.000 1.723 67 M HN -0.178 8.240 8.290 0.214 0.000 0.459 68 T N 0.968 115.073 114.554 -0.748 0.000 2.883 68 T HA 0.434 4.459 4.350 -0.738 -0.117 0.301 68 T C -1.270 172.883 174.700 -0.912 0.000 1.158 68 T CA -1.231 60.386 62.100 -0.805 0.000 1.007 68 T CB 2.574 71.091 68.868 -0.585 0.000 1.186 68 T HN 0.123 7.925 8.240 -0.730 0.000 0.499 69 F N 1.437 121.315 119.950 -0.121 0.000 2.772 69 F HA 0.440 4.977 4.527 -0.129 -0.088 0.316 69 F C -1.463 174.265 175.800 -0.119 0.000 1.114 69 F CA -1.873 56.062 58.000 -0.108 0.000 1.191 69 F CB 1.649 40.619 39.000 -0.051 0.000 1.065 69 F HN 0.088 8.189 8.300 -0.332 0.000 0.534 70 D N 0.439 120.824 120.400 -0.026 0.000 2.513 70 D HA 0.471 5.296 4.640 -0.047 -0.214 0.295 70 D C -0.140 176.146 176.300 -0.024 0.000 1.202 70 D CA -0.901 53.085 54.000 -0.025 0.000 0.849 70 D CB 0.368 41.173 40.800 0.010 0.000 1.116 70 D HN -0.772 7.528 8.370 -0.117 0.000 0.502 71 T N 0.658 115.190 114.554 -0.037 0.000 3.538 71 T HA -0.437 3.954 4.350 0.068 0.000 0.385 71 T C -0.969 173.856 174.700 0.209 0.000 0.766 71 T CA 1.994 64.132 62.100 0.063 0.000 1.906 71 T CB -1.864 67.046 68.868 0.071 0.000 1.760 71 T HN -0.051 8.148 8.240 -0.069 0.000 0.678 72 W N -6.088 115.214 121.300 0.003 0.000 5.324 72 W HA -0.414 4.272 4.660 0.044 0.000 0.404 72 W C -1.475 175.073 176.519 0.047 0.000 1.566 72 W CA 1.192 58.550 57.345 0.022 0.000 0.927 72 W CB -2.517 26.930 29.460 -0.021 0.000 2.757 72 W HN 0.172 8.191 8.180 -0.261 0.005 1.382 73 K N -4.098 116.395 120.400 0.156 0.000 2.403 73 K HA 0.056 4.447 4.320 0.119 0.000 0.199 73 K C -0.491 176.107 176.600 -0.004 0.000 1.199 73 K CA 0.229 56.569 56.287 0.088 0.000 0.924 73 K CB 2.136 34.663 32.500 0.046 0.000 1.137 73 K HN -0.166 8.052 8.250 0.064 0.070 0.510 74 S N 0.293 115.971 115.700 -0.037 0.000 2.399 74 S HA 0.220 4.539 4.470 -0.251 0.000 0.215 74 S C -1.537 172.980 174.600 -0.139 0.000 1.456 74 S CA -1.320 56.800 58.200 -0.134 0.000 1.199 74 S CB 0.120 63.286 63.200 -0.057 0.000 1.063 74 S HN -0.614 7.688 8.310 -0.014 0.000 0.476 75 Y N 2.579 122.823 120.300 -0.093 0.000 2.488 75 Y HA 0.970 5.532 4.550 -0.240 -0.156 0.325 75 Y C -0.638 175.164 175.900 -0.164 0.000 1.204 75 Y CA -3.018 54.991 58.100 -0.151 0.000 1.229 75 Y CB 1.871 40.280 38.460 -0.084 0.000 1.274 75 Y HN -0.232 7.609 8.280 -0.732 0.000 0.493 76 T N 2.803 117.332 114.554 -0.041 0.000 2.921 76 T HA 0.188 4.412 4.350 -0.210 0.000 0.297 76 T C -1.555 172.767 174.700 -0.631 0.000 1.013 76 T CA -0.548 61.325 62.100 -0.379 0.000 0.990 76 T CB 2.478 70.975 68.868 -0.618 0.000 1.023 76 T HN -0.098 8.131 8.240 -0.018 0.000 0.447 77 D N 4.865 125.063 120.400 -0.338 0.000 2.344 77 D HA -0.116 4.480 4.640 -0.073 0.000 0.253 77 D C -1.110 175.011 176.300 -0.298 0.000 1.255 77 D CA -0.437 53.452 54.000 -0.185 0.000 0.894 77 D CB -0.772 40.045 40.800 0.028 0.000 1.067 77 D HN 0.174 8.427 8.370 -0.195 0.000 0.492 78 F N 3.731 123.743 119.950 0.102 0.000 2.410 78 F HA 0.237 4.813 4.527 0.081 0.000 0.349 78 F C -1.671 174.173 175.800 0.074 0.000 1.117 78 F CA -2.875 55.171 58.000 0.078 0.000 1.104 78 F CB 0.748 39.782 39.000 0.056 0.000 1.122 78 F HN -0.163 8.138 8.300 0.003 0.000 0.483 79 P HA 0.048 4.536 4.420 0.113 0.000 0.271 79 P C -0.763 176.640 177.300 0.171 0.000 1.216 79 P CA -0.450 62.745 63.100 0.158 0.000 0.771 79 P CB 0.195 31.974 31.700 0.133 0.000 0.864 80 C N 4.073 123.453 119.300 0.134 0.000 2.382 80 C HA 0.200 4.842 4.460 0.224 -0.047 0.363 80 C C 0.074 175.190 174.990 0.210 0.000 1.213 80 C CA -0.471 58.656 59.018 0.182 0.000 2.363 80 C CB 1.893 29.727 27.740 0.157 0.000 2.397 80 C HN -0.159 8.115 8.230 0.074 0.000 0.573 81 Q N 1.129 121.072 119.800 0.239 0.000 2.194 81 Q HA 0.240 4.735 4.340 0.259 0.000 0.245 81 Q C -1.299 174.909 176.000 0.347 0.000 0.993 81 Q CA -1.588 54.367 55.803 0.253 0.000 0.930 81 Q CB 2.634 31.467 28.738 0.158 0.000 1.238 81 Q HN 0.711 9.010 8.270 0.222 0.103 0.486 82 Y N 0.630 121.022 120.300 0.154 0.000 2.377 82 Y HA 0.211 4.710 4.550 -0.085 0.000 0.339 82 Y C -0.626 175.239 175.900 -0.058 0.000 1.011 82 Y CA -0.699 57.405 58.100 0.006 0.000 1.093 82 Y CB 2.048 40.506 38.460 -0.003 0.000 1.201 82 Y HN 0.190 8.666 8.280 0.328 0.000 0.455 83 V N 7.410 127.190 119.914 -0.224 0.000 2.483 83 V HA 0.174 4.328 4.120 0.056 0.000 0.295 83 V C -1.157 174.972 176.094 0.058 0.000 1.035 83 V CA -0.581 61.682 62.300 -0.062 0.000 0.896 83 V CB 1.450 33.175 31.823 -0.165 0.000 0.986 83 V HN 0.481 8.168 8.190 -0.838 0.000 0.447 84 K N 6.354 126.837 120.400 0.138 0.000 2.592 84 K HA 0.195 4.632 4.320 0.195 0.000 0.212 84 K C -1.487 175.154 176.600 0.067 0.000 1.013 84 K CA -0.562 55.816 56.287 0.150 0.000 1.034 84 K CB 0.559 33.144 32.500 0.142 0.000 1.292 84 K HN 0.167 8.475 8.250 0.098 0.000 0.521 85 D N 1.891 122.320 120.400 0.049 0.000 2.581 85 D HA 0.192 4.856 4.640 0.041 0.000 0.232 85 D C -0.441 175.895 176.300 0.061 0.000 1.143 85 D CA -0.951 53.077 54.000 0.046 0.000 0.881 85 D CB 2.205 43.027 40.800 0.037 0.000 1.500 85 D HN -0.211 8.185 8.370 0.042 0.000 0.458 86 T N 0.626 115.215 114.554 0.058 0.000 2.699 86 T HA -0.289 4.077 4.350 0.028 0.000 0.268 86 T C 0.718 175.455 174.700 0.060 0.000 1.036 86 T CA 2.483 64.608 62.100 0.042 0.000 1.147 86 T CB 0.206 69.087 68.868 0.020 0.000 0.862 86 T HN 0.167 8.437 8.240 0.051 0.000 0.446 87 Y N 0.039 120.324 120.300 -0.026 0.000 2.097 87 Y HA -0.266 4.266 4.550 -0.031 0.000 0.282 87 Y C -0.823 175.055 175.900 -0.037 0.000 1.152 87 Y CA 0.597 58.677 58.100 -0.033 0.000 1.136 87 Y CB -0.338 38.098 38.460 -0.040 0.000 0.975 87 Y HN -0.497 7.901 8.280 0.197 0.000 0.498 88 A N -2.033 120.919 122.820 0.221 0.000 2.616 88 A HA -0.316 4.058 4.320 0.089 0.000 0.234 88 A C 0.489 178.118 177.584 0.076 0.000 1.024 88 A CA 0.744 52.838 52.037 0.095 0.000 0.758 88 A CB -0.068 18.929 19.000 -0.006 0.000 0.939 88 A HN -0.526 7.731 8.150 0.179 0.000 0.510 89 G N 1.812 110.649 108.800 0.061 0.000 2.414 89 G HA2 -0.107 3.882 3.960 0.050 0.000 0.236 89 G HA3 -0.107 3.884 3.960 0.052 0.000 0.236 89 G C -0.045 174.875 174.900 0.034 0.000 1.293 89 G CA -0.205 44.924 45.100 0.048 0.000 0.869 89 G HN 0.208 8.531 8.290 0.054 0.000 0.556 90 S N 1.577 117.298 115.700 0.035 0.000 2.345 90 S HA -0.228 4.267 4.470 0.042 0.000 0.219 90 S C 1.083 175.713 174.600 0.050 0.000 1.031 90 S CA 2.035 60.259 58.200 0.039 0.000 0.984 90 S CB 0.128 63.346 63.200 0.030 0.000 0.874 90 S HN 0.327 8.656 8.310 0.031 0.000 0.451 91 D N 0.058 120.489 120.400 0.051 0.000 2.087 91 D HA 0.019 4.700 4.640 0.068 0.000 0.201 91 D C 0.062 176.400 176.300 0.064 0.000 0.980 91 D CA 1.239 55.276 54.000 0.062 0.000 0.849 91 D CB 0.103 40.939 40.800 0.060 0.000 1.001 91 D HN -0.036 8.363 8.370 0.047 0.000 0.452 92 R N 1.353 121.886 120.500 0.054 0.000 2.401 92 R HA -0.114 4.259 4.340 0.055 0.000 0.299 92 R C -0.943 175.350 176.300 -0.012 0.000 1.064 92 R CA -0.028 56.097 56.100 0.041 0.000 1.000 92 R CB 0.153 30.485 30.300 0.053 0.000 0.973 92 R HN -0.316 7.989 8.270 0.057 0.000 0.438 93 D N 3.303 123.671 120.400 -0.052 0.000 2.371 93 D HA 0.015 4.517 4.640 -0.231 0.000 0.242 93 D C -0.334 175.703 176.300 -0.439 0.000 1.218 93 D CA 0.487 54.318 54.000 -0.281 0.000 0.945 93 D CB 1.531 42.121 40.800 -0.349 0.000 1.137 93 D HN 0.083 8.461 8.370 0.014 0.000 0.464 94 T N 0.468 114.545 114.554 -0.794 0.000 2.864 94 T HA 0.450 4.615 4.350 -0.308 0.000 0.299 94 T C -1.629 172.588 174.700 -0.806 0.000 1.011 94 T CA -0.391 61.367 62.100 -0.569 0.000 0.975 94 T CB 1.168 69.835 68.868 -0.335 0.000 0.962 94 T HN 0.371 7.939 8.240 -1.121 0.000 0.448 95 F N 7.456 127.259 119.950 -0.246 0.000 2.420 95 F HA 0.538 5.063 4.527 -0.220 -0.129 0.342 95 F C -0.910 174.854 175.800 -0.059 0.000 1.113 95 F CA -1.104 56.801 58.000 -0.158 0.000 1.059 95 F CB 2.200 41.153 39.000 -0.078 0.000 1.128 95 F HN 0.289 8.586 8.300 -0.005 0.000 0.475 96 S N 0.999 116.763 115.700 0.107 0.000 2.718 96 S HA 0.824 5.398 4.470 -0.069 -0.145 0.300 96 S C -1.368 173.300 174.600 0.113 0.000 1.117 96 S CA -1.816 56.382 58.200 -0.003 0.000 1.002 96 S CB 2.473 65.612 63.200 -0.100 0.000 1.092 96 S HN 0.271 8.542 8.310 0.110 0.105 0.542 97 F N -2.196 117.758 119.950 0.006 0.000 2.608 97 F HA 0.430 4.966 4.527 0.015 0.000 0.309 97 F C -3.003 172.757 175.800 -0.066 0.000 1.103 97 F CA -1.848 56.143 58.000 -0.014 0.000 0.954 97 F CB 2.617 41.604 39.000 -0.022 0.000 1.267 97 F HN 0.180 8.121 8.300 -0.598 0.000 0.444 98 D N 2.098 122.583 120.400 0.142 0.000 2.389 98 D HA 0.286 5.094 4.640 -0.018 -0.179 0.256 98 D C -1.366 174.918 176.300 -0.027 0.000 1.239 98 D CA -0.743 53.269 54.000 0.020 0.000 0.925 98 D CB 0.651 41.431 40.800 -0.034 0.000 1.145 98 D HN 0.161 8.633 8.370 0.170 0.000 0.542 99 I N 2.202 122.742 120.570 -0.050 0.000 2.392 99 I HA 0.195 4.097 4.170 -0.446 0.000 0.295 99 I C -0.739 175.268 176.117 -0.184 0.000 0.985 99 I CA -0.739 60.398 61.300 -0.271 0.000 1.221 99 I CB 2.533 40.320 38.000 -0.355 0.000 1.366 99 I HN -0.542 7.709 8.210 0.068 0.000 0.467 100 S N 5.768 121.343 115.700 -0.208 0.000 2.411 100 S HA 0.184 4.590 4.470 -0.107 0.000 0.294 100 S C -0.192 174.339 174.600 -0.116 0.000 1.115 100 S CA -0.807 57.317 58.200 -0.127 0.000 1.071 100 S CB 0.462 63.603 63.200 -0.097 0.000 0.967 100 S HN 0.128 8.251 8.310 -0.312 0.000 0.488 101 L N 4.853 125.996 121.223 -0.134 0.000 2.503 101 L HA -0.141 4.103 4.340 -0.161 0.000 0.287 101 L C -0.800 175.879 176.870 -0.318 0.000 1.252 101 L CA -0.460 54.251 54.840 -0.215 0.000 0.835 101 L CB -0.742 41.160 42.059 -0.261 0.000 1.099 101 L HN 0.201 8.269 8.230 -0.122 0.089 0.516 102 P HA 0.136 4.275 4.420 -0.468 0.000 0.272 102 P C -0.202 176.911 177.300 -0.312 0.000 1.230 102 P CA -0.858 61.898 63.100 -0.573 0.000 0.788 102 P CB 0.744 31.864 31.700 -0.966 0.000 0.949 103 E N -0.219 119.858 120.200 -0.204 0.000 2.095 103 E HA -0.453 3.839 4.350 -0.098 0.000 0.212 103 E C -0.480 176.063 176.600 -0.095 0.000 1.044 103 E CA 2.233 58.564 56.400 -0.115 0.000 0.857 103 E CB -0.015 29.642 29.700 -0.073 0.000 0.764 103 E HN 0.404 8.643 8.360 -0.201 0.000 0.462 104 K N -2.084 118.263 120.400 -0.087 0.000 2.495 104 K HA 0.234 4.551 4.320 -0.005 0.000 0.268 104 K C -1.691 174.910 176.600 0.002 0.000 1.008 104 K CA -1.064 55.213 56.287 -0.018 0.000 0.882 104 K CB 3.126 35.639 32.500 0.021 0.000 1.443 104 K HN -0.392 7.795 8.250 -0.105 0.000 0.447 105 I N 0.901 121.547 120.570 0.128 0.000 2.611 105 I HA 0.116 4.403 4.170 0.195 0.000 0.287 105 I C -2.027 174.278 176.117 0.314 0.000 1.184 105 I CA -0.332 61.093 61.300 0.210 0.000 1.054 105 I CB 1.854 39.935 38.000 0.136 0.000 1.257 105 I HN 0.274 8.596 8.210 0.187 0.000 0.435 106 Q N 4.604 124.609 119.800 0.342 0.000 2.385 106 Q HA 0.427 4.898 4.340 0.218 0.000 0.262 106 Q C 0.073 176.269 176.000 0.326 0.000 1.050 106 Q CA -1.185 54.798 55.803 0.300 0.000 0.903 106 Q CB 3.365 32.230 28.738 0.213 0.000 1.325 106 Q HN 0.263 8.804 8.270 0.452 0.000 0.485 107 S N -0.322 115.523 115.700 0.241 0.000 2.815 107 S HA 0.041 4.611 4.470 0.167 0.000 0.254 107 S C -0.713 174.026 174.600 0.232 0.000 1.197 107 S CA 0.728 59.042 58.200 0.189 0.000 1.216 107 S CB -1.126 62.147 63.200 0.122 0.000 0.871 107 S HN 0.451 8.874 8.310 0.188 0.000 0.473 108 Y N -2.347 117.992 120.300 0.065 0.000 2.471 108 Y HA 0.463 5.044 4.550 0.051 0.000 0.249 108 Y C -0.743 175.196 175.900 0.064 0.000 1.116 108 Y CA -0.802 57.332 58.100 0.056 0.000 1.240 108 Y CB 0.999 39.487 38.460 0.047 0.000 1.251 108 Y HN -0.281 8.176 8.280 0.480 0.111 0.527 109 E N 0.146 120.070 120.200 -0.460 0.000 2.366 109 E HA 0.252 4.397 4.350 -0.341 0.000 0.278 109 E C -1.412 175.106 176.600 -0.138 0.000 0.923 109 E CA -1.262 54.865 56.400 -0.454 0.000 0.761 109 E CB 3.487 32.711 29.700 -0.793 0.000 1.231 109 E HN -0.805 7.456 8.360 -0.166 0.000 0.443 110 R N 1.710 122.166 120.500 -0.072 0.000 2.528 110 R HA 0.169 4.534 4.340 0.041 0.000 0.271 110 R C -1.136 175.156 176.300 -0.012 0.000 1.056 110 R CA -0.567 55.536 56.100 0.004 0.000 1.117 110 R CB 1.575 31.901 30.300 0.042 0.000 1.085 110 R HN 0.156 8.372 8.270 -0.091 0.000 0.530 111 M N 4.124 123.739 119.600 0.025 0.000 2.183 111 M HA 0.388 4.967 4.480 -0.114 -0.167 0.277 111 M C -2.440 173.857 176.300 -0.005 0.000 0.995 111 M CA 0.016 55.321 55.300 0.008 0.000 0.969 111 M CB 2.577 35.284 32.600 0.178 0.000 1.659 111 M HN 0.251 8.584 8.290 0.071 0.000 0.462 112 E N 4.091 124.150 120.200 -0.236 0.000 2.429 112 E HA 0.502 5.080 4.350 0.126 -0.153 0.276 112 E C -2.014 174.454 176.600 -0.220 0.000 0.953 112 E CA -2.129 54.216 56.400 -0.092 0.000 0.787 112 E CB 5.166 34.959 29.700 0.155 0.000 1.307 112 E HN -0.356 7.685 8.360 -0.531 0.000 0.458 113 F N -2.243 117.727 119.950 0.033 0.000 2.626 113 F HA 1.120 5.755 4.527 -0.106 -0.171 0.311 113 F C -2.552 173.457 175.800 0.349 0.000 1.088 113 F CA -2.275 55.771 58.000 0.077 0.000 0.949 113 F CB 4.501 43.514 39.000 0.022 0.000 1.322 113 F HN -0.014 8.307 8.300 0.035 0.000 0.461 114 A N -1.931 121.187 122.820 0.496 0.000 2.566 114 A HA 0.470 4.838 4.320 0.081 0.000 0.292 114 A C -2.506 175.380 177.584 0.503 0.000 1.112 114 A CA -1.659 50.602 52.037 0.375 0.000 0.707 114 A CB 3.816 23.059 19.000 0.404 0.000 1.302 114 A HN 0.754 9.163 8.150 0.614 0.109 0.409 115 V N -0.915 119.224 119.914 0.375 0.000 2.472 115 V HA 0.199 4.459 4.120 0.234 0.000 0.290 115 V C -1.555 174.584 176.094 0.074 0.000 1.037 115 V CA -0.953 61.495 62.300 0.247 0.000 0.908 115 V CB 1.925 33.876 31.823 0.214 0.000 0.985 115 V HN 0.252 8.518 8.190 0.301 0.105 0.454 116 Y N 9.789 129.910 120.300 -0.298 0.000 2.426 116 Y HA 0.541 4.566 4.550 -1.164 -0.173 0.325 116 Y C -2.881 172.801 175.900 -0.364 0.000 0.989 116 Y CA -3.029 54.576 58.100 -0.825 0.000 1.284 116 Y CB 1.631 39.315 38.460 -1.294 0.000 1.104 116 Y HN -0.042 8.226 8.280 -0.020 0.000 0.481 117 Y N 9.911 129.905 120.300 -0.510 0.000 2.331 117 Y HA 0.776 5.145 4.550 -0.637 -0.201 0.338 117 Y C -2.555 173.123 175.900 -0.370 0.000 0.976 117 Y CA -3.828 54.011 58.100 -0.434 0.000 1.137 117 Y CB 2.396 40.810 38.460 -0.077 0.000 1.172 117 Y HN 0.675 8.882 8.280 -0.122 0.000 0.478 118 E N 9.602 129.368 120.200 -0.723 0.000 2.151 118 E HA 0.728 4.891 4.350 -0.618 -0.185 0.275 118 E C -1.685 174.508 176.600 -0.678 0.000 0.936 118 E CA -1.684 54.344 56.400 -0.620 0.000 0.777 118 E CB 3.252 32.770 29.700 -0.304 0.000 1.108 118 E HN 0.597 8.626 8.360 -0.551 0.000 0.401 119 C N 3.936 122.844 119.300 -0.653 0.000 3.303 119 C HA 0.202 4.516 4.460 -0.243 0.000 0.340 119 C C -1.450 173.369 174.990 -0.286 0.000 1.274 119 C CA -1.166 57.613 59.018 -0.398 0.000 1.234 119 C CB 3.421 30.925 27.740 -0.394 0.000 1.532 119 C HN 0.251 8.065 8.230 -0.693 0.000 0.483 120 N N 4.367 122.966 118.700 -0.168 0.000 2.716 120 N HA -0.398 4.274 4.740 -0.114 0.000 0.250 120 N C -0.486 174.933 175.510 -0.150 0.000 1.033 120 N CA 1.775 54.742 53.050 -0.138 0.000 0.727 120 N CB -1.047 37.368 38.487 -0.119 0.000 0.950 120 N HN 0.883 9.184 8.380 -0.132 0.000 0.541 121 G N -4.735 103.975 108.800 -0.151 0.000 2.305 121 G HA2 -0.309 3.579 3.960 -0.119 0.000 0.287 121 G HA3 -0.309 3.590 3.960 -0.101 0.000 0.287 121 G C -0.972 173.815 174.900 -0.189 0.000 1.036 121 G CA 0.475 45.494 45.100 -0.136 0.000 0.887 121 G HN 0.198 8.396 8.290 -0.142 0.007 0.505 122 Q N -1.869 117.742 119.800 -0.316 0.000 2.544 122 Q HA 0.338 4.496 4.340 -0.304 0.000 0.291 122 Q C -1.512 174.132 176.000 -0.592 0.000 1.068 122 Q CA -1.453 54.074 55.803 -0.461 0.000 0.785 122 Q CB 4.747 33.102 28.738 -0.638 0.000 1.481 122 Q HN -0.298 7.645 8.270 -0.346 0.119 0.430 123 T N 2.674 116.901 114.554 -0.546 0.000 3.009 123 T HA 0.365 4.600 4.350 -0.388 -0.118 0.346 123 T C -1.019 173.472 174.700 -0.348 0.000 1.092 123 T CA -0.505 61.371 62.100 -0.374 0.000 1.080 123 T CB 0.618 69.443 68.868 -0.072 0.000 1.037 123 T HN 0.133 8.100 8.240 -0.455 0.000 0.487 124 Y N 5.663 125.884 120.300 -0.131 0.000 2.359 124 Y HA -0.036 4.545 4.550 0.052 0.000 0.334 124 Y C -1.394 174.434 175.900 -0.121 0.000 1.058 124 Y CA -0.713 57.365 58.100 -0.037 0.000 1.244 124 Y CB 0.711 39.192 38.460 0.035 0.000 1.187 124 Y HN 0.652 8.531 8.280 -0.668 0.000 0.510 125 W N 3.702 125.117 121.300 0.191 0.000 2.362 125 W HA 0.413 5.369 4.660 0.166 -0.197 0.316 125 W C -0.697 175.850 176.519 0.047 0.000 1.024 125 W CA -1.406 56.003 57.345 0.106 0.000 1.270 125 W CB 1.896 31.357 29.460 0.002 0.000 1.273 125 W HN 0.439 8.854 8.180 0.392 0.000 0.424 126 D N 5.657 126.206 120.400 0.249 0.000 2.473 126 D HA 0.305 4.979 4.640 0.056 0.000 0.226 126 D C -1.090 175.232 176.300 0.037 0.000 1.089 126 D CA -1.105 52.956 54.000 0.101 0.000 0.883 126 D CB 1.450 42.288 40.800 0.062 0.000 1.029 126 D HN 0.339 8.855 8.370 0.242 0.000 0.517 127 S N 7.075 122.733 115.700 -0.071 0.000 2.592 127 S HA 0.108 4.465 4.470 -0.189 0.000 0.305 127 S C 0.054 174.347 174.600 -0.511 0.000 1.118 127 S CA -0.348 57.714 58.200 -0.229 0.000 1.075 127 S CB -0.207 62.869 63.200 -0.207 0.000 1.107 127 S HN 0.327 8.603 8.310 -0.056 0.000 0.503 128 N N 6.188 124.278 118.700 -1.017 0.000 2.721 128 N HA -0.411 2.507 4.740 -3.035 0.000 0.249 128 N C -0.836 174.248 175.510 -0.708 0.000 1.072 128 N CA 1.126 53.186 53.050 -1.651 0.000 0.710 128 N CB -0.715 36.881 38.487 -1.485 0.000 0.993 128 N HN 0.349 8.150 8.380 -0.965 0.000 0.547 129 R N -7.852 112.404 120.500 -0.405 0.000 3.424 129 R HA -0.477 3.760 4.340 -0.171 0.000 0.247 129 R C -0.849 175.333 176.300 -0.198 0.000 1.000 129 R CA 1.439 57.410 56.100 -0.215 0.000 0.672 129 R CB -2.435 27.789 30.300 -0.126 0.000 1.042 129 R HN -0.000 8.285 8.270 -0.375 -0.240 0.470 130 G N -2.107 106.551 108.800 -0.237 0.000 3.858 130 G HA2 0.020 3.897 3.960 -0.139 0.000 0.114 130 G HA3 0.020 3.877 3.960 -0.172 0.000 0.114 130 G C -1.528 173.257 174.900 -0.192 0.000 1.120 130 G CA 0.910 45.901 45.100 -0.182 0.000 1.226 130 G HN 0.161 8.251 8.290 -0.292 0.025 0.471 131 K N -0.384 119.881 120.400 -0.225 0.000 2.448 131 K HA 0.103 4.308 4.320 -0.192 0.000 0.220 131 K C -1.558 174.895 176.600 -0.245 0.000 1.259 131 K CA 0.103 56.269 56.287 -0.202 0.000 0.810 131 K CB 2.013 34.430 32.500 -0.138 0.000 1.540 131 K HN 0.086 8.179 8.250 -0.261 0.000 0.434 132 N N -4.187 114.356 118.700 -0.261 0.000 2.859 132 N HA 0.079 4.629 4.740 -0.317 0.000 0.250 132 N C -1.545 173.764 175.510 -0.335 0.000 1.341 132 N CA -0.180 52.728 53.050 -0.237 0.000 0.881 132 N CB 2.911 41.415 38.487 0.028 0.000 1.516 132 N HN -0.600 7.631 8.380 -0.248 0.000 0.503 133 Y N 1.307 121.396 120.300 -0.351 0.000 2.570 133 Y HA 0.026 4.085 4.550 -0.818 0.000 0.336 133 Y C -0.715 175.175 175.900 -0.016 0.000 1.284 133 Y CA -1.132 56.665 58.100 -0.505 0.000 1.761 133 Y CB -1.304 36.634 38.460 -0.869 0.000 1.724 133 Y HN 0.412 8.510 8.280 -0.304 0.000 0.455 134 R N 3.839 124.481 120.500 0.237 0.000 2.446 134 R HA -0.139 4.347 4.340 0.244 0.000 0.325 134 R C -1.518 175.038 176.300 0.427 0.000 0.997 134 R CA 0.581 56.859 56.100 0.297 0.000 1.010 134 R CB -0.224 30.216 30.300 0.233 0.000 0.946 134 R HN -0.499 7.809 8.270 0.126 0.037 0.422 135 I N 7.123 127.915 120.570 0.370 0.000 2.312 135 I HA 0.085 4.493 4.170 0.396 0.000 0.290 135 I C -0.907 175.408 176.117 0.329 0.000 1.008 135 I CA -0.376 61.147 61.300 0.372 0.000 1.226 135 I CB 0.129 38.345 38.000 0.360 0.000 1.371 135 I HN -0.649 7.747 8.210 0.310 0.000 0.468 136 I N 2.420 123.163 120.570 0.289 0.000 2.982 136 I HA 0.475 4.811 4.170 0.277 0.000 0.312 136 I C -1.569 174.659 176.117 0.186 0.000 1.041 136 I CA -2.515 58.926 61.300 0.235 0.000 1.053 136 I CB 2.974 41.052 38.000 0.130 0.000 1.248 136 I HN -0.406 7.956 8.210 0.254 0.000 0.471 137 R N -1.601 118.832 120.500 -0.111 0.000 2.652 137 R HA -0.083 3.667 4.340 -0.983 0.000 0.271 137 R C 0.723 176.858 176.300 -0.276 0.000 1.129 137 R CA 0.606 56.333 56.100 -0.623 0.000 1.200 137 R CB 1.114 30.861 30.300 -0.922 0.000 1.146 137 R HN 0.295 8.526 8.270 -0.066 0.000 0.581 138 A N 2.013 124.662 122.820 -0.285 0.000 2.030 138 A HA 0.020 4.289 4.320 -0.085 0.000 0.215 138 A C 0.876 178.388 177.584 -0.119 0.000 1.164 138 A CA 2.111 54.068 52.037 -0.133 0.000 0.697 138 A CB 0.025 18.973 19.000 -0.088 0.000 0.827 138 A HN 0.197 8.087 8.150 -0.433 0.000 0.457 139 E N -3.074 117.029 120.200 -0.161 0.000 2.299 139 E HA -0.254 4.049 4.350 -0.079 0.000 0.193 139 E C 0.968 177.516 176.600 -0.088 0.000 0.998 139 E CA 1.707 58.041 56.400 -0.110 0.000 0.851 139 E CB -0.406 29.226 29.700 -0.114 0.000 0.795 139 E HN 0.137 8.349 8.360 -0.247 0.000 0.492 140 L N -1.477 119.682 121.223 -0.106 0.000 2.095 140 L HA -0.052 4.260 4.340 -0.047 0.000 0.204 140 L C 0.946 177.797 176.870 -0.032 0.000 1.080 140 L CA 0.938 55.741 54.840 -0.061 0.000 0.759 140 L CB 0.292 42.316 42.059 -0.058 0.000 0.914 140 L HN -0.519 7.581 8.230 -0.159 0.034 0.439 141 K N -0.535 119.844 120.400 -0.034 0.000 2.473 141 K HA -0.243 4.078 4.320 0.001 0.000 0.277 141 K C -0.657 175.936 176.600 -0.011 0.000 1.052 141 K CA 0.621 56.900 56.287 -0.013 0.000 1.114 141 K CB 0.368 32.859 32.500 -0.015 0.000 0.869 141 K HN -0.376 7.840 8.250 -0.056 0.000 0.481 142 S N 4.868 120.567 115.700 -0.000 0.000 2.537 142 S HA 0.074 4.541 4.470 -0.004 0.000 0.275 142 S C -0.020 174.582 174.600 0.002 0.000 1.272 142 S CA -0.227 57.973 58.200 0.000 0.000 1.050 142 S CB 0.910 64.114 63.200 0.006 0.000 0.961 142 S HN -0.009 8.305 8.310 0.006 0.000 0.496 143 T N 2.504 117.058 114.554 0.000 0.000 2.744 143 T HA 0.060 4.412 4.350 0.003 0.000 0.291 143 T C -0.550 174.153 174.700 0.005 0.000 0.957 143 T CA -0.320 61.781 62.100 0.002 0.000 1.002 143 T CB 0.539 69.406 68.868 -0.001 0.000 0.919 143 T HN 0.183 8.422 8.240 -0.002 0.000 0.468 144 Q N 8.069 127.874 119.800 0.008 0.000 2.327 144 Q HA 0.249 4.594 4.340 0.008 0.000 0.270 144 Q C -0.929 175.077 176.000 0.010 0.000 1.022 144 Q CA -0.584 55.225 55.803 0.009 0.000 0.773 144 Q CB 1.528 30.273 28.738 0.012 0.000 1.251 144 Q HN 0.154 8.429 8.270 0.008 0.000 0.457 145 G N 3.028 111.833 108.800 0.009 0.000 2.583 145 G HA2 0.098 4.065 3.960 0.011 0.000 0.280 145 G HA3 0.098 4.063 3.960 0.008 0.000 0.280 145 G C -0.500 174.407 174.900 0.011 0.000 1.376 145 G CA -0.616 44.490 45.100 0.010 0.000 1.043 145 G HN 0.178 8.473 8.290 0.008 0.000 0.538 146 M N -0.486 119.121 119.600 0.011 0.000 2.461 146 M HA -0.233 4.253 4.480 0.011 0.000 0.203 146 M C -1.567 174.742 176.300 0.015 0.000 0.428 146 M CA 0.309 55.616 55.300 0.012 0.000 0.509 146 M CB -0.625 31.981 32.600 0.010 0.000 1.851 146 M HN -0.095 8.201 8.290 0.010 0.000 0.834 147 T N -0.965 113.600 114.554 0.018 0.000 2.863 147 T HA 0.172 4.536 4.350 0.024 0.000 0.285 147 T C -0.339 174.377 174.700 0.027 0.000 1.009 147 T CA -0.893 61.221 62.100 0.023 0.000 0.989 147 T CB 1.079 69.962 68.868 0.025 0.000 1.004 147 T HN -0.315 7.924 8.240 0.016 0.010 0.455 148 K N 6.378 126.798 120.400 0.033 0.000 2.156 148 K HA 0.340 4.676 4.320 0.027 0.000 0.271 148 K C -1.336 175.296 176.600 0.052 0.000 0.995 148 K CA -2.674 53.633 56.287 0.035 0.000 0.890 148 K CB 0.685 33.203 32.500 0.031 0.000 1.073 148 K HN 0.147 8.419 8.250 0.035 0.000 0.454 149 P HA 0.109 4.575 4.420 0.077 0.000 0.272 149 P C -1.189 176.163 177.300 0.086 0.000 1.223 149 P CA -0.265 62.874 63.100 0.065 0.000 0.784 149 P CB 0.752 32.476 31.700 0.041 0.000 0.923 150 H N 0.422 119.502 119.070 0.017 0.000 2.472 150 H HA 0.217 4.782 4.556 0.016 0.000 0.335 150 H C -0.716 174.623 175.328 0.018 0.000 1.136 150 H CA -0.137 55.922 56.048 0.018 0.000 1.264 150 H CB 0.849 30.623 29.762 0.020 0.000 1.486 150 H HN 0.180 8.572 8.280 0.187 0.000 0.517 151 S N 3.300 118.766 115.700 -0.390 0.000 2.543 151 S HA 0.211 4.663 4.470 -0.030 0.000 0.273 151 S C -1.163 173.301 174.600 -0.227 0.000 1.152 151 S CA -0.398 57.698 58.200 -0.174 0.000 0.910 151 S CB 1.786 64.927 63.200 -0.098 0.000 1.105 151 S HN 0.218 7.969 8.310 -0.932 0.000 0.465 152 G N 1.688 110.451 108.800 -0.062 0.000 2.733 152 G HA2 0.719 4.638 3.960 -0.068 0.000 0.288 152 G HA3 0.719 4.695 3.960 0.027 0.000 0.288 152 G C -2.721 172.179 174.900 0.000 0.000 1.373 152 G CA -1.222 43.862 45.100 -0.027 0.000 0.895 152 G HN 0.400 8.689 8.290 -0.002 0.000 0.479 153 P HA 0.107 4.530 4.420 0.005 0.000 0.272 153 P C -1.339 175.975 177.300 0.022 0.000 1.240 153 P CA -0.681 62.425 63.100 0.011 0.000 0.791 153 P CB 1.108 32.814 31.700 0.010 0.000 0.978 154 D N 0.310 120.723 120.400 0.021 0.000 2.317 154 D HA 0.072 4.732 4.640 0.034 0.000 0.234 154 D C -0.002 176.313 176.300 0.026 0.000 1.112 154 D CA -0.517 53.499 54.000 0.027 0.000 0.840 154 D CB 0.134 40.949 40.800 0.026 0.000 1.078 154 D HN -0.043 8.337 8.370 0.016 0.000 0.486 155 L N 0.043 121.285 121.223 0.030 0.000 2.615 155 L HA 0.040 4.394 4.340 0.024 0.000 0.284 155 L C 0.820 177.705 176.870 0.025 0.000 1.237 155 L CA 0.268 55.124 54.840 0.027 0.000 0.905 155 L CB 0.273 42.350 42.059 0.029 0.000 1.149 155 L HN 0.173 8.424 8.230 0.035 0.000 0.499 156 G N 0.000 108.812 108.800 0.021 0.000 5.446 156 G HA2 0.000 nan 3.960 nan 0.000 0.244 156 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 156 G CA 0.000 45.111 45.100 0.019 0.000 0.502 156 G HN 0.000 8.301 8.290 0.019 0.000 0.925