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 2ixq_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAELHLESRG GSGTQLRDGA KVATGRIIcR EAHTGFHVWM NERQVDGRAE DATA SEQUENCE RYVVQSKDGR HELRVRTGGD GWSPVKGEGG KGVSRPGQEE QVFFDVMADG DATA SEQUENCE NQDIAPGEYR FSVGGAcVVP QEDNKQGFTP SGTTGTTKLT VT 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 S HA 0.000 4.464 4.470 -0.009 0.000 0.327 1 S C 0.000 174.619 174.600 0.032 0.000 1.055 1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 A N 6.470 129.314 122.820 0.040 0.000 1.260 2 A HA -0.415 3.948 4.320 0.072 0.000 0.276 2 A C -0.643 176.981 177.584 0.066 0.000 1.132 2 A CA 1.096 53.172 52.037 0.066 0.000 1.094 2 A CB -0.881 18.172 19.000 0.088 0.000 1.471 2 A HN 0.742 8.907 8.150 0.024 0.000 0.723 3 E N -1.900 118.340 120.200 0.066 0.000 2.393 3 E HA -0.372 4.025 4.350 0.078 0.000 0.169 3 E C -1.849 174.804 176.600 0.090 0.000 1.591 3 E CA 0.159 56.602 56.400 0.072 0.000 0.661 3 E CB -1.506 28.225 29.700 0.052 0.000 1.097 3 E HN 0.009 8.366 8.360 0.065 0.043 0.356 4 L N 1.402 122.686 121.223 0.102 0.000 2.313 4 L HA 0.286 4.692 4.340 0.110 0.000 0.283 4 L C -0.999 175.958 176.870 0.146 0.000 1.013 4 L CA -1.033 53.872 54.840 0.108 0.000 0.816 4 L CB 1.699 43.802 42.059 0.073 0.000 1.236 4 L HN -0.345 7.944 8.230 0.100 0.000 0.419 5 H N 6.590 125.694 119.070 0.056 0.000 2.759 5 H HA 0.317 4.904 4.556 0.052 0.000 0.354 5 H C -1.769 173.588 175.328 0.048 0.000 1.074 5 H CA -0.531 55.547 56.048 0.050 0.000 1.226 5 H CB 3.962 33.747 29.762 0.040 0.000 1.648 5 H HN -0.073 8.322 8.280 0.192 0.000 0.529 6 L N 2.703 123.843 121.223 -0.138 0.000 2.331 6 L HA 0.271 4.623 4.340 0.021 0.000 0.268 6 L C -1.600 175.267 176.870 -0.005 0.000 1.015 6 L CA -0.899 53.924 54.840 -0.029 0.000 0.807 6 L CB 2.348 44.400 42.059 -0.012 0.000 1.293 6 L HN 0.390 8.357 8.230 -0.438 0.000 0.451 7 E N -0.238 119.971 120.200 0.015 0.000 2.363 7 E HA 0.186 4.556 4.350 0.033 0.000 0.281 7 E C -2.121 174.484 176.600 0.009 0.000 0.953 7 E CA -0.948 55.468 56.400 0.026 0.000 0.778 7 E CB 3.611 33.334 29.700 0.038 0.000 1.220 7 E HN 0.115 8.476 8.360 0.000 0.000 0.431 8 S N 1.852 117.562 115.700 0.017 0.000 2.593 8 S HA 0.431 5.017 4.470 0.025 -0.101 0.297 8 S C 0.391 174.993 174.600 0.003 0.000 1.112 8 S CA -1.428 56.785 58.200 0.022 0.000 1.043 8 S CB 0.966 64.191 63.200 0.041 0.000 1.054 8 S HN 0.354 8.677 8.310 0.021 0.000 0.516 9 R N 4.798 125.296 120.500 -0.002 0.000 2.310 9 R HA 0.149 4.475 4.340 -0.024 0.000 0.202 9 R C 0.416 176.712 176.300 -0.006 0.000 0.933 9 R CA -0.231 55.860 56.100 -0.015 0.000 1.054 9 R CB 0.057 30.342 30.300 -0.025 0.000 0.985 9 R HN 0.208 8.482 8.270 0.006 0.000 0.489 10 G N -1.497 107.307 108.800 0.007 0.000 4.399 10 G HA2 -0.082 3.882 3.960 0.007 0.000 0.159 10 G HA3 -0.082 3.881 3.960 0.005 0.000 0.159 10 G C -0.605 174.307 174.900 0.019 0.000 1.458 10 G CA 0.143 45.248 45.100 0.009 0.000 0.942 10 G HN -0.650 7.557 8.290 0.014 0.091 0.306 11 G N -1.106 107.711 108.800 0.028 0.000 2.485 11 G HA2 -0.186 3.792 3.960 0.030 0.000 0.181 11 G HA3 -0.186 3.800 3.960 0.044 0.000 0.181 11 G C -1.245 173.681 174.900 0.044 0.000 0.999 11 G CA -0.092 45.030 45.100 0.037 0.000 0.721 11 G HN 0.015 8.322 8.290 0.028 0.000 0.486 12 S N -2.610 113.115 115.700 0.041 0.000 3.483 12 S HA 0.082 4.586 4.470 0.057 0.000 0.296 12 S C -1.980 172.637 174.600 0.028 0.000 1.197 12 S CA 0.199 58.427 58.200 0.046 0.000 1.357 12 S CB 0.865 64.096 63.200 0.052 0.000 1.590 12 S HN -0.492 7.837 8.310 0.033 0.000 0.444 13 G N -1.550 107.266 108.800 0.026 0.000 2.333 13 G HA2 0.034 3.996 3.960 0.003 0.000 0.330 13 G HA3 0.034 4.000 3.960 0.011 0.000 0.330 13 G C -1.677 173.230 174.900 0.011 0.000 1.465 13 G CA -0.169 44.938 45.100 0.012 0.000 0.996 13 G HN -0.099 8.214 8.290 0.038 0.000 0.655 14 T N -1.952 112.605 114.554 0.005 0.000 2.987 14 T HA 0.055 4.411 4.350 0.008 0.000 0.248 14 T C -0.867 173.825 174.700 -0.013 0.000 0.997 14 T CA 0.703 62.804 62.100 0.001 0.000 1.013 14 T CB 1.556 70.426 68.868 0.004 0.000 1.077 14 T HN -0.041 8.201 8.240 0.003 0.000 0.483 15 Q N 0.495 120.286 119.800 -0.016 0.000 2.706 15 Q HA 0.265 4.592 4.340 -0.022 0.000 0.250 15 Q C -1.501 174.483 176.000 -0.027 0.000 1.120 15 Q CA -1.731 54.060 55.803 -0.020 0.000 0.972 15 Q CB -0.556 28.173 28.738 -0.015 0.000 1.173 15 Q HN -0.163 8.100 8.270 -0.013 0.000 0.522 16 L N 4.000 125.200 121.223 -0.038 0.000 2.257 16 L HA 0.161 4.478 4.340 -0.039 0.000 0.290 16 L C -1.569 175.276 176.870 -0.041 0.000 1.044 16 L CA -0.537 54.276 54.840 -0.046 0.000 0.810 16 L CB 1.257 43.274 42.059 -0.071 0.000 1.193 16 L HN -0.133 8.072 8.230 -0.042 0.000 0.425 17 R N 4.882 125.361 120.500 -0.035 0.000 2.541 17 R HA 0.124 4.447 4.340 -0.028 0.000 0.254 17 R C -1.229 175.050 176.300 -0.034 0.000 1.130 17 R CA -1.097 54.985 56.100 -0.030 0.000 1.152 17 R CB 1.742 32.028 30.300 -0.024 0.000 1.222 17 R HN 0.291 8.542 8.270 -0.033 0.000 0.579 18 D N -1.661 118.721 120.400 -0.030 0.000 2.389 18 D HA -0.236 4.521 4.640 -0.038 -0.140 0.247 18 D C 0.994 177.274 176.300 -0.034 0.000 1.128 18 D CA 0.650 54.631 54.000 -0.033 0.000 0.884 18 D CB -0.096 40.687 40.800 -0.028 0.000 1.194 18 D HN -0.033 8.321 8.370 -0.026 0.000 0.441 19 G N 0.282 109.058 108.800 -0.040 0.000 2.143 19 G HA2 -0.488 3.452 3.960 -0.033 0.000 0.249 19 G HA3 -0.488 3.446 3.960 -0.044 0.000 0.249 19 G C -1.294 173.582 174.900 -0.040 0.000 0.981 19 G CA 0.003 45.079 45.100 -0.039 0.000 0.665 19 G HN 0.076 8.339 8.290 -0.045 0.000 0.528 20 A N 0.400 123.194 122.820 -0.043 0.000 2.301 20 A HA 0.222 4.521 4.320 -0.036 0.000 0.298 20 A C -0.948 176.608 177.584 -0.046 0.000 1.185 20 A CA -0.901 51.112 52.037 -0.040 0.000 0.830 20 A CB 1.199 20.176 19.000 -0.039 0.000 1.112 20 A HN -0.584 7.489 8.150 -0.045 0.050 0.508 21 K N 2.431 122.806 120.400 -0.042 0.000 2.138 21 K HA 0.352 4.839 4.320 -0.055 -0.200 0.251 21 K C 0.402 176.982 176.600 -0.032 0.000 1.015 21 K CA 0.352 56.612 56.287 -0.044 0.000 0.917 21 K CB 0.725 33.199 32.500 -0.043 0.000 1.021 21 K HN 0.321 8.549 8.250 -0.038 0.000 0.485 22 V N -2.635 117.263 119.914 -0.027 0.000 3.177 22 V HA 0.226 4.361 4.120 0.025 0.000 0.219 22 V C -1.065 175.055 176.094 0.042 0.000 1.344 22 V CA 0.023 62.334 62.300 0.020 0.000 1.324 22 V CB 1.422 33.274 31.823 0.049 0.000 1.165 22 V HN -0.305 7.860 8.190 -0.042 0.000 0.510 23 A N -2.167 120.663 122.820 0.015 0.000 2.413 23 A HA 0.603 5.044 4.320 0.033 -0.101 0.307 23 A C -2.000 175.561 177.584 -0.039 0.000 1.087 23 A CA -1.279 50.771 52.037 0.023 0.000 0.750 23 A CB 3.205 22.252 19.000 0.078 0.000 1.296 23 A HN -0.498 7.637 8.150 -0.026 0.000 0.423 24 T N 2.489 116.995 114.554 -0.080 0.000 3.160 24 T HA 0.328 4.546 4.350 -0.220 0.000 0.346 24 T C -0.843 173.716 174.700 -0.235 0.000 1.027 24 T CA -0.521 61.473 62.100 -0.177 0.000 1.287 24 T CB 1.018 69.798 68.868 -0.147 0.000 0.997 24 T HN 0.290 8.496 8.240 -0.057 0.000 0.518 25 G N 1.262 109.820 108.800 -0.402 0.000 2.613 25 G HA2 0.727 4.579 3.960 -0.180 0.000 0.303 25 G HA3 0.727 4.632 3.960 -0.092 0.000 0.303 25 G C -2.359 172.316 174.900 -0.376 0.000 1.312 25 G CA -1.219 43.711 45.100 -0.283 0.000 1.036 25 G HN -0.002 7.952 8.290 -0.560 0.000 0.513 26 R N -3.159 117.313 120.500 -0.046 0.000 2.686 26 R HA 0.889 5.330 4.340 -0.076 -0.147 0.283 26 R C -2.446 173.911 176.300 0.093 0.000 0.978 26 R CA -2.094 54.011 56.100 0.008 0.000 0.897 26 R CB 3.470 33.803 30.300 0.055 0.000 1.192 26 R HN 0.395 8.696 8.270 0.052 0.000 0.457 27 I N 0.788 121.379 120.570 0.034 0.000 2.846 27 I HA 0.414 4.640 4.170 0.094 0.000 0.307 27 I C -2.434 173.681 176.117 -0.004 0.000 1.053 27 I CA -2.384 58.941 61.300 0.043 0.000 1.050 27 I CB 3.805 41.838 38.000 0.055 0.000 1.239 27 I HN 0.441 8.592 8.210 -0.099 0.000 0.439 28 I N -2.001 118.659 120.570 0.150 0.000 3.145 28 I HA 0.982 5.387 4.170 0.217 -0.105 0.313 28 I C -2.300 173.998 176.117 0.301 0.000 1.122 28 I CA -2.543 58.883 61.300 0.210 0.000 0.987 28 I CB 3.993 42.046 38.000 0.088 0.000 1.236 28 I HN -0.064 8.243 8.210 0.162 0.000 0.453 29 c N 0.077 118.783 118.600 0.177 0.000 3.323 29 c HA 0.444 4.983 4.570 -0.052 0.000 0.324 29 c C -0.877 173.172 174.090 -0.067 0.000 1.428 29 c CA -1.320 54.987 56.329 -0.035 0.000 1.368 29 c CB 2.686 45.016 42.510 -0.301 0.000 1.731 29 c HN -0.034 8.294 8.230 0.163 0.000 0.455 30 R N 1.022 121.441 120.500 -0.134 0.000 1.835 30 R HA 0.228 4.526 4.340 -0.070 0.000 0.162 30 R C 0.457 176.695 176.300 -0.104 0.000 1.911 30 R CA 0.668 56.704 56.100 -0.107 0.000 1.491 30 R CB 1.291 31.519 30.300 -0.120 0.000 1.166 30 R HN 0.422 8.568 8.270 -0.206 0.000 0.478 31 E N -0.925 119.201 120.200 -0.124 0.000 2.961 31 E HA 0.143 4.456 4.350 -0.061 0.000 0.254 31 E C -0.873 175.683 176.600 -0.074 0.000 1.192 31 E CA -0.702 55.650 56.400 -0.081 0.000 1.069 31 E CB 1.290 30.954 29.700 -0.058 0.000 1.338 31 E HN -0.242 8.162 8.360 -0.161 -0.141 0.596 32 A N 0.137 122.940 122.820 -0.028 0.000 2.545 32 A HA -0.176 4.128 4.320 -0.027 0.000 0.253 32 A C -0.843 176.788 177.584 0.077 0.000 1.074 32 A CA 1.268 53.303 52.037 -0.004 0.000 0.760 32 A CB -0.201 18.798 19.000 -0.002 0.000 1.005 32 A HN 0.197 8.334 8.150 -0.023 0.000 0.506 33 H N 3.594 122.571 119.070 -0.154 0.000 2.990 33 H HA 0.235 4.711 4.556 -0.133 0.000 0.343 33 H C -0.682 174.524 175.328 -0.204 0.000 1.270 33 H CA -0.289 55.648 56.048 -0.186 0.000 1.118 33 H CB 4.785 34.389 29.762 -0.264 0.000 1.861 33 H HN -0.293 7.981 8.280 -0.010 0.000 0.544 34 T N -0.129 114.241 114.554 -0.307 0.000 3.111 34 T HA 0.162 4.403 4.350 -0.183 0.000 0.284 34 T C -0.670 173.873 174.700 -0.262 0.000 0.983 34 T CA 0.315 62.272 62.100 -0.238 0.000 0.900 34 T CB 0.788 69.540 68.868 -0.194 0.000 1.132 34 T HN 0.411 8.306 8.240 -0.575 0.000 0.531 35 G N 1.579 110.183 108.800 -0.326 0.000 2.608 35 G HA2 0.126 3.892 3.960 -0.324 0.000 0.285 35 G HA3 0.126 4.035 3.960 -0.242 -0.095 0.285 35 G C -2.287 172.455 174.900 -0.264 0.000 1.407 35 G CA 0.432 45.356 45.100 -0.292 0.000 1.276 35 G HN -0.579 7.497 8.290 -0.357 0.000 0.587 36 F N 5.607 125.422 119.950 -0.225 0.000 2.619 36 F HA -0.070 4.422 4.527 -0.059 0.000 0.350 36 F C 0.162 175.910 175.800 -0.088 0.000 1.259 36 F CA -1.191 56.710 58.000 -0.166 0.000 1.204 36 F CB -0.360 38.464 39.000 -0.293 0.000 1.556 36 F HN 0.822 9.016 8.300 -0.106 0.042 0.650 37 H N 6.125 125.298 119.070 0.171 0.000 3.248 37 H HA -0.162 4.547 4.556 0.255 0.000 0.258 37 H C -0.658 174.667 175.328 -0.006 0.000 0.923 37 H CA 1.651 57.825 56.048 0.210 0.000 1.416 37 H CB -0.615 29.344 29.762 0.329 0.000 1.523 37 H HN -0.156 8.183 8.280 0.146 0.029 0.528 38 V N 4.755 124.747 119.914 0.130 0.000 2.876 38 V HA 0.334 4.082 4.120 -0.857 -0.142 0.312 38 V C -2.373 173.711 176.094 -0.016 0.000 1.085 38 V CA -2.465 59.661 62.300 -0.289 0.000 0.945 38 V CB 4.324 35.993 31.823 -0.256 0.000 1.017 38 V HN -0.420 7.966 8.190 0.327 0.000 0.428 39 W N 2.087 123.429 121.300 0.071 0.000 3.040 39 W HA 0.564 5.277 4.660 0.089 0.000 0.344 39 W C -1.738 174.808 176.519 0.045 0.000 1.201 39 W CA -2.141 55.243 57.345 0.064 0.000 1.119 39 W CB 2.033 31.525 29.460 0.053 0.000 1.478 39 W HN -0.137 7.442 8.180 -1.003 0.000 0.586 40 M N -1.233 118.528 119.600 0.269 0.000 2.777 40 M HA 0.118 4.695 4.480 0.161 0.000 0.244 40 M C -0.565 175.836 176.300 0.168 0.000 1.457 40 M CA -0.384 55.012 55.300 0.161 0.000 1.174 40 M CB 1.616 34.269 32.600 0.088 0.000 1.321 40 M HN 0.108 8.551 8.290 0.254 0.000 0.546 41 N N -0.870 117.882 118.700 0.086 0.000 2.522 41 N HA -0.396 4.339 4.740 -0.009 0.000 0.281 41 N C -1.500 174.036 175.510 0.044 0.000 1.267 41 N CA 1.322 54.404 53.050 0.053 0.000 0.675 41 N CB -0.862 37.692 38.487 0.112 0.000 0.890 41 N HN -0.309 8.084 8.380 0.022 0.000 0.542 42 E N 0.090 120.277 120.200 -0.021 0.000 3.542 42 E HA 0.096 4.478 4.350 0.054 0.000 0.228 42 E C -0.542 176.051 176.600 -0.012 0.000 1.260 42 E CA 0.193 56.607 56.400 0.023 0.000 1.344 42 E CB 1.172 30.924 29.700 0.088 0.000 2.701 42 E HN 0.074 8.376 8.360 -0.098 0.000 0.629 43 R N 1.167 121.641 120.500 -0.043 0.000 3.033 43 R HA 0.212 4.534 4.340 -0.030 0.000 0.236 43 R C -2.113 174.164 176.300 -0.039 0.000 1.774 43 R CA -0.546 55.540 56.100 -0.024 0.000 1.401 43 R CB 0.676 30.989 30.300 0.022 0.000 1.539 43 R HN -0.119 8.102 8.270 -0.081 0.000 0.618 44 Q N -0.127 119.615 119.800 -0.096 0.000 2.354 44 Q HA 0.007 4.357 4.340 0.016 0.000 0.244 44 Q C -0.117 175.904 176.000 0.034 0.000 0.969 44 Q CA -0.667 55.108 55.803 -0.048 0.000 0.885 44 Q CB 0.778 29.445 28.738 -0.117 0.000 1.241 44 Q HN -0.335 7.864 8.270 -0.118 0.000 0.461 45 V N 3.182 123.147 119.914 0.085 0.000 2.258 45 V HA -0.040 4.108 4.120 0.046 0.000 0.258 45 V C -0.131 175.998 176.094 0.058 0.000 1.121 45 V CA -0.473 61.865 62.300 0.064 0.000 0.942 45 V CB -2.503 29.360 31.823 0.067 0.000 1.170 45 V HN 0.391 8.667 8.190 0.144 0.000 0.487 46 D N 7.543 127.968 120.400 0.041 0.000 3.845 46 D HA -0.278 4.377 4.640 0.026 0.000 0.144 46 D C -0.258 176.072 176.300 0.049 0.000 0.889 46 D CA 2.349 56.370 54.000 0.036 0.000 1.096 46 D CB -0.832 39.987 40.800 0.032 0.000 0.515 46 D HN -0.163 8.226 8.370 0.031 0.000 0.525 47 G N -0.577 108.254 108.800 0.051 0.000 3.279 47 G HA2 -0.116 3.875 3.960 0.051 0.000 0.230 47 G HA3 -0.116 3.883 3.960 0.064 0.000 0.230 47 G C -0.466 174.482 174.900 0.081 0.000 1.230 47 G CA -0.274 44.863 45.100 0.061 0.000 0.891 47 G HN 0.172 8.488 8.290 0.044 0.000 0.518 48 R N 0.580 121.140 120.500 0.100 0.000 2.343 48 R HA -0.104 4.278 4.340 0.071 0.000 0.326 48 R C -0.879 175.526 176.300 0.175 0.000 1.055 48 R CA -0.284 55.885 56.100 0.115 0.000 0.961 48 R CB -1.336 29.042 30.300 0.129 0.000 0.978 48 R HN -0.854 7.359 8.270 0.096 0.115 0.443 49 A N 4.775 127.657 122.820 0.103 0.000 2.035 49 A HA 0.058 4.515 4.320 0.228 0.000 0.208 49 A C -0.224 177.327 177.584 -0.056 0.000 1.206 49 A CA 1.285 53.389 52.037 0.113 0.000 0.773 49 A CB 1.049 20.116 19.000 0.110 0.000 0.878 49 A HN 0.133 8.321 8.150 0.063 0.000 0.469 50 E N -4.434 115.682 120.200 -0.140 0.000 2.723 50 E HA 0.062 4.201 4.350 -0.351 0.000 0.219 50 E C -1.225 175.127 176.600 -0.415 0.000 1.060 50 E CA -1.001 55.230 56.400 -0.280 0.000 1.291 50 E CB -1.391 28.218 29.700 -0.152 0.000 1.265 50 E HN 0.029 8.343 8.360 -0.076 0.000 0.438 51 R N -2.237 117.882 120.500 -0.635 0.000 7.215 51 R HA 0.014 3.973 4.340 -0.635 0.000 0.247 51 R C -2.530 173.478 176.300 -0.486 0.000 0.862 51 R CA 0.687 56.451 56.100 -0.560 0.000 1.807 51 R CB 0.932 31.076 30.300 -0.260 0.000 1.149 51 R HN -0.837 6.859 8.270 -0.816 0.085 0.880 52 Y N -0.677 119.598 120.300 -0.042 0.000 2.474 52 Y HA 0.197 4.742 4.550 -0.009 0.000 0.326 52 Y C -2.070 173.824 175.900 -0.009 0.000 1.160 52 Y CA -2.090 56.001 58.100 -0.016 0.000 1.056 52 Y CB 1.641 40.098 38.460 -0.004 0.000 1.330 52 Y HN -0.033 8.022 8.280 -0.375 0.000 0.447 53 V N 4.015 124.043 119.914 0.190 0.000 2.397 53 V HA -0.041 4.145 4.120 0.109 0.000 0.262 53 V C -0.364 175.816 176.094 0.144 0.000 1.047 53 V CA -0.313 62.065 62.300 0.131 0.000 1.003 53 V CB 0.316 32.194 31.823 0.091 0.000 1.037 53 V HN 0.170 8.469 8.190 0.181 0.000 0.480 54 V N 5.838 125.850 119.914 0.163 0.000 3.385 54 V HA 0.276 4.478 4.120 0.136 0.000 0.301 54 V C -1.545 174.675 176.094 0.210 0.000 1.082 54 V CA -2.316 60.095 62.300 0.185 0.000 1.085 54 V CB 2.462 34.440 31.823 0.259 0.000 1.152 54 V HN -0.236 8.046 8.190 0.155 0.000 0.465 55 Q N -1.129 118.799 119.800 0.213 0.000 2.416 55 Q HA 0.570 5.161 4.340 0.225 -0.116 0.279 55 Q C -0.944 175.186 176.000 0.216 0.000 1.101 55 Q CA -1.842 54.078 55.803 0.195 0.000 0.830 55 Q CB 3.688 32.486 28.738 0.100 0.000 1.402 55 Q HN -0.031 8.360 8.270 0.201 0.000 0.445 56 S N -0.920 114.852 115.700 0.120 0.000 2.655 56 S HA 0.129 4.558 4.470 -0.068 0.000 0.265 56 S C 0.057 174.589 174.600 -0.115 0.000 1.240 56 S CA -0.781 57.350 58.200 -0.115 0.000 0.986 56 S CB 1.137 64.082 63.200 -0.425 0.000 0.985 56 S HN 0.004 8.381 8.310 0.112 0.000 0.562 57 K N 0.382 120.674 120.400 -0.179 0.000 2.057 57 K HA -0.250 4.021 4.320 -0.082 0.000 0.207 57 K C 1.372 177.907 176.600 -0.108 0.000 1.049 57 K CA 2.721 58.935 56.287 -0.121 0.000 0.931 57 K CB 0.129 32.553 32.500 -0.127 0.000 0.714 57 K HN 0.414 8.392 8.250 -0.275 0.107 0.440 58 D N -3.014 117.304 120.400 -0.137 0.000 2.340 58 D HA 0.010 4.594 4.640 -0.094 0.000 0.220 58 D C -0.410 175.816 176.300 -0.123 0.000 1.039 58 D CA -0.155 53.772 54.000 -0.123 0.000 0.866 58 D CB 0.280 40.995 40.800 -0.141 0.000 0.913 58 D HN -0.192 8.075 8.370 -0.173 0.000 0.523 59 G N 0.145 108.876 108.800 -0.115 0.000 2.387 59 G HA2 -0.332 3.590 3.960 -0.064 0.000 0.270 59 G HA3 -0.332 3.592 3.960 -0.061 0.000 0.270 59 G C -0.283 174.539 174.900 -0.130 0.000 0.957 59 G CA 0.399 45.446 45.100 -0.089 0.000 1.352 59 G HN -0.127 8.092 8.290 -0.118 0.000 0.457 60 R N -0.998 119.385 120.500 -0.195 0.000 2.366 60 R HA 0.062 4.307 4.340 -0.159 0.000 0.223 60 R C -1.773 174.339 176.300 -0.314 0.000 0.861 60 R CA -0.223 55.702 56.100 -0.292 0.000 1.226 60 R CB 1.450 31.486 30.300 -0.439 0.000 1.693 60 R HN -0.558 7.607 8.270 -0.175 0.000 0.451 61 H N 1.197 120.280 119.070 0.022 0.000 2.689 61 H HA 0.375 4.994 4.556 0.106 0.000 0.346 61 H C -1.735 173.720 175.328 0.211 0.000 1.037 61 H CA -1.508 54.608 56.048 0.115 0.000 1.234 61 H CB 2.210 32.056 29.762 0.141 0.000 1.572 61 H HN -0.082 8.126 8.280 -0.119 0.000 0.524 62 E N 2.974 123.362 120.200 0.313 0.000 2.204 62 E HA 0.264 4.890 4.350 0.257 -0.122 0.276 62 E C -1.749 174.982 176.600 0.219 0.000 0.974 62 E CA -1.769 54.776 56.400 0.242 0.000 0.815 62 E CB 1.476 31.265 29.700 0.148 0.000 1.119 62 E HN 0.299 8.828 8.360 0.283 0.000 0.393 63 L N 3.358 124.691 121.223 0.184 0.000 2.457 63 L HA 0.289 4.634 4.340 0.008 0.000 0.266 63 L C -1.886 175.015 176.870 0.052 0.000 0.979 63 L CA -0.529 54.343 54.840 0.054 0.000 0.857 63 L CB 2.997 45.009 42.059 -0.078 0.000 1.213 63 L HN 0.817 9.063 8.230 0.218 0.115 0.418 64 R N 5.320 125.833 120.500 0.022 0.000 2.491 64 R HA -0.085 4.281 4.340 0.043 0.000 0.283 64 R C -0.944 175.337 176.300 -0.032 0.000 1.072 64 R CA 0.589 56.696 56.100 0.011 0.000 1.048 64 R CB 0.346 30.646 30.300 0.000 0.000 0.983 64 R HN 0.407 8.685 8.270 0.013 0.000 0.450 65 V N -2.686 117.199 119.914 -0.049 0.000 2.577 65 V HA 0.415 4.577 4.120 -0.111 -0.109 0.303 65 V C -0.497 175.504 176.094 -0.156 0.000 1.042 65 V CA -1.728 60.506 62.300 -0.110 0.000 0.872 65 V CB 2.738 34.468 31.823 -0.155 0.000 0.998 65 V HN -0.302 7.875 8.190 -0.020 0.000 0.423 66 R N 5.196 125.601 120.500 -0.160 0.000 4.071 66 R HA 0.215 4.422 4.340 -0.222 0.000 0.220 66 R C -0.504 175.658 176.300 -0.231 0.000 1.614 66 R CA -0.868 55.119 56.100 -0.189 0.000 1.505 66 R CB -1.953 28.267 30.300 -0.133 0.000 1.384 66 R HN 0.928 9.000 8.270 -0.135 0.117 0.758 67 T N 0.789 115.157 114.554 -0.310 0.000 3.009 67 T HA 0.116 4.299 4.350 -0.278 0.000 0.258 67 T C 1.535 175.888 174.700 -0.578 0.000 1.063 67 T CA 1.658 63.540 62.100 -0.363 0.000 1.139 67 T CB -0.172 68.502 68.868 -0.322 0.000 0.890 67 T HN -0.568 7.417 8.240 -0.343 0.050 0.471 68 G N 2.171 110.608 108.800 -0.605 0.000 2.549 68 G HA2 -0.277 3.350 3.960 -0.555 0.000 0.222 68 G HA3 -0.277 3.162 3.960 -0.867 0.000 0.222 68 G C 0.821 175.259 174.900 -0.770 0.000 1.100 68 G CA 0.639 45.311 45.100 -0.713 0.000 0.739 68 G HN 0.427 8.401 8.290 -0.528 0.000 0.577 69 G N -0.637 107.838 108.800 -0.541 0.000 2.176 69 G HA2 -0.168 3.801 3.960 0.014 0.000 0.232 69 G HA3 -0.168 3.801 3.960 0.014 0.000 0.232 69 G C -0.034 174.942 174.900 0.126 0.000 0.986 69 G CA -0.563 44.394 45.100 -0.239 0.000 0.643 69 G HN -0.153 nan 8.290 nan 0.000 0.522 70 D N 0.118 120.564 120.400 0.076 0.000 3.958 70 D HA -0.316 4.357 4.640 0.056 0.000 0.210 70 D C 0.008 176.411 176.300 0.172 0.000 1.329 70 D CA 2.187 56.250 54.000 0.104 0.000 2.355 70 D CB -0.365 40.495 40.800 0.098 0.000 1.233 70 D HN 0.003 8.375 8.370 0.003 0.000 0.407 71 G N -2.851 106.103 108.800 0.257 0.000 4.432 71 G HA2 0.187 4.241 3.960 0.157 0.000 0.294 71 G HA3 0.187 4.237 3.960 0.150 0.000 0.294 71 G C -1.513 173.539 174.900 0.252 0.000 1.141 71 G CA -0.537 44.690 45.100 0.212 0.000 0.895 71 G HN -0.267 8.075 8.290 0.310 0.134 0.548 72 W N -0.625 120.673 121.300 -0.003 0.000 2.367 72 W HA 0.126 4.791 4.660 0.009 0.000 0.369 72 W C -1.261 175.253 176.519 -0.008 0.000 1.276 72 W CA -1.619 55.725 57.345 -0.002 0.000 1.415 72 W CB 1.464 30.918 29.460 -0.012 0.000 1.306 72 W HN -0.541 7.927 8.180 0.479 0.000 0.669 73 S N -0.840 114.981 115.700 0.200 0.000 2.594 73 S HA 0.431 4.960 4.470 0.097 0.000 0.296 73 S C -2.423 172.244 174.600 0.112 0.000 1.124 73 S CA -2.526 55.736 58.200 0.103 0.000 1.011 73 S CB 1.992 65.207 63.200 0.025 0.000 1.016 73 S HN 0.112 8.448 8.310 0.231 0.113 0.485 74 P HA 0.042 4.546 4.420 0.140 0.000 0.268 74 P C -1.136 176.221 177.300 0.094 0.000 1.485 74 P CA -0.509 62.655 63.100 0.107 0.000 1.102 74 P CB -0.775 30.976 31.700 0.086 0.000 1.501 75 V N 0.385 120.365 119.914 0.111 0.000 2.454 75 V HA 0.248 4.426 4.120 0.096 0.000 0.255 75 V C -1.071 175.174 176.094 0.252 0.000 1.009 75 V CA -1.844 60.525 62.300 0.116 0.000 1.149 75 V CB -1.099 30.739 31.823 0.026 0.000 1.418 75 V HN -0.233 8.035 8.190 0.130 0.000 0.567 76 K N -0.003 120.521 120.400 0.207 0.000 1.154 76 K HA -0.363 4.035 4.320 0.131 0.000 0.809 76 K C -1.159 175.607 176.600 0.276 0.000 2.382 76 K CA 0.717 57.121 56.287 0.194 0.000 1.525 76 K CB 0.185 32.774 32.500 0.148 0.000 2.768 76 K HN 0.030 8.373 8.250 0.155 0.000 0.182 77 G N -3.082 105.805 108.800 0.145 0.000 2.623 77 G HA2 0.137 4.321 3.960 0.251 0.000 0.290 77 G HA3 0.137 4.316 3.960 0.366 0.000 0.290 77 G C -2.503 172.264 174.900 -0.221 0.000 1.437 77 G CA -0.348 44.849 45.100 0.163 0.000 0.798 77 G HN -0.181 8.142 8.290 0.056 0.000 0.488 78 E N -0.305 119.518 120.200 -0.629 0.000 2.183 78 E HA 0.231 4.246 4.350 -0.560 0.000 0.271 78 E C 0.617 176.618 176.600 -0.997 0.000 0.919 78 E CA -1.149 54.674 56.400 -0.962 0.000 0.781 78 E CB 2.139 30.990 29.700 -1.414 0.000 1.140 78 E HN 0.117 8.141 8.360 -0.560 0.000 0.402 79 G N 6.536 114.990 108.800 -0.576 0.000 4.655 79 G HA2 -0.379 3.321 3.960 -0.434 0.000 0.220 79 G HA3 -0.379 3.410 3.960 -0.285 0.000 0.220 79 G C -0.781 173.992 174.900 -0.211 0.000 1.403 79 G CA 0.566 45.440 45.100 -0.377 0.000 0.931 79 G HN 0.479 8.493 8.290 -0.460 0.000 0.654 80 G N 1.668 110.375 108.800 -0.155 0.000 3.829 80 G HA2 0.199 4.121 3.960 -0.063 0.000 0.289 80 G HA3 0.199 4.108 3.960 -0.086 0.000 0.289 80 G C -1.547 173.333 174.900 -0.034 0.000 1.274 80 G CA -0.510 44.542 45.100 -0.079 0.000 0.698 80 G HN -0.442 7.688 8.290 -0.184 0.049 0.488 81 K N 0.557 120.954 120.400 -0.005 0.000 1.782 81 K HA -0.381 3.989 4.320 0.083 0.000 0.503 81 K C -0.125 176.615 176.600 0.233 0.000 1.802 81 K CA 0.798 57.138 56.287 0.088 0.000 0.860 81 K CB -0.211 32.334 32.500 0.075 0.000 1.373 81 K HN -0.103 8.122 8.250 -0.042 0.000 0.711 82 G N -4.104 104.882 108.800 0.309 0.000 2.361 82 G HA2 -0.017 4.402 3.960 0.467 0.000 0.331 82 G HA3 -0.017 4.132 3.960 0.372 0.034 0.331 82 G C -2.725 172.370 174.900 0.325 0.000 1.324 82 G CA -0.464 44.861 45.100 0.375 0.000 0.984 82 G HN 0.044 8.507 8.290 0.290 0.000 0.586 83 V N -5.554 114.551 119.914 0.318 0.000 3.114 83 V HA 0.495 4.787 4.120 0.288 0.000 0.308 83 V C -2.224 174.135 176.094 0.442 0.000 1.168 83 V CA -2.328 60.175 62.300 0.338 0.000 1.015 83 V CB 3.282 35.285 31.823 0.300 0.000 1.050 83 V HN -0.242 8.138 8.190 0.317 0.000 0.433 84 S N 2.072 117.940 115.700 0.280 0.000 2.552 84 S HA 0.626 5.314 4.470 0.077 -0.172 0.314 84 S C -0.678 173.855 174.600 -0.113 0.000 1.099 84 S CA -1.426 56.800 58.200 0.043 0.000 1.070 84 S CB 1.894 64.964 63.200 -0.216 0.000 0.998 84 S HN 0.106 8.550 8.310 0.224 0.000 0.474 85 R N 3.522 123.713 120.500 -0.514 0.000 2.596 85 R HA 0.550 4.645 4.340 -0.408 0.000 0.267 85 R C -1.918 174.230 176.300 -0.253 0.000 1.026 85 R CA -2.649 53.069 56.100 -0.637 0.000 1.087 85 R CB -0.687 28.721 30.300 -1.488 0.000 1.132 85 R HN -0.316 7.562 8.270 -0.677 -0.014 0.531 86 P HA -0.170 4.325 4.420 -0.125 -0.150 0.251 86 P C -0.093 177.186 177.300 -0.034 0.000 1.154 86 P CA 0.515 63.558 63.100 -0.095 0.000 0.805 86 P CB -0.234 31.430 31.700 -0.061 0.000 0.759 87 G N 3.745 112.387 108.800 -0.264 0.000 3.709 87 G HA2 0.073 3.471 3.960 -0.937 0.000 0.272 87 G HA3 0.073 3.263 3.960 -1.283 0.000 0.272 87 G C -0.773 173.898 174.900 -0.382 0.000 1.259 87 G CA -0.660 43.995 45.100 -0.741 0.000 1.512 87 G HN 0.192 8.240 8.290 -0.255 0.089 0.625 88 Q N -1.396 118.337 119.800 -0.112 0.000 2.402 88 Q HA -0.005 4.288 4.340 -0.080 0.000 0.206 88 Q C 0.692 176.697 176.000 0.008 0.000 0.919 88 Q CA 0.518 56.290 55.803 -0.051 0.000 0.923 88 Q CB 0.568 29.293 28.738 -0.023 0.000 1.048 88 Q HN -0.580 7.593 8.270 -0.019 0.085 0.515 89 E N 0.028 120.295 120.200 0.112 0.000 2.312 89 E HA 0.043 4.438 4.350 0.075 0.000 0.259 89 E C -0.693 176.037 176.600 0.218 0.000 1.122 89 E CA -0.692 55.805 56.400 0.160 0.000 0.922 89 E CB 0.834 30.637 29.700 0.172 0.000 1.109 89 E HN -0.577 7.828 8.360 0.169 0.057 0.442 90 E N -2.074 118.204 120.200 0.132 0.000 2.276 90 E HA -0.021 4.391 4.350 0.103 0.000 0.193 90 E C -1.317 175.357 176.600 0.124 0.000 0.983 90 E CA 0.828 57.291 56.400 0.106 0.000 0.861 90 E CB 1.012 30.731 29.700 0.031 0.000 0.817 90 E HN 0.235 8.639 8.360 0.073 0.000 0.485 91 Q N -1.256 118.558 119.800 0.023 0.000 2.331 91 Q HA 0.567 5.105 4.340 -0.120 -0.270 0.249 91 Q C -1.971 173.765 176.000 -0.439 0.000 0.913 91 Q CA -0.428 55.275 55.803 -0.165 0.000 0.874 91 Q CB 2.719 31.365 28.738 -0.154 0.000 1.384 91 Q HN -0.674 7.603 8.270 0.012 0.000 0.427 92 V N -0.252 119.257 119.914 -0.675 0.000 3.113 92 V HA 0.631 4.272 4.120 -0.799 0.000 0.316 92 V C -2.341 173.343 176.094 -0.683 0.000 1.125 92 V CA -2.669 59.176 62.300 -0.758 0.000 1.026 92 V CB 3.777 35.171 31.823 -0.715 0.000 1.080 92 V HN 0.364 8.123 8.190 -0.719 0.000 0.444 93 F N -1.508 118.361 119.950 -0.135 0.000 2.492 93 F HA 0.737 5.275 4.527 -0.244 -0.157 0.327 93 F C -0.515 175.269 175.800 -0.027 0.000 1.079 93 F CA -1.868 56.038 58.000 -0.155 0.000 0.967 93 F CB 2.437 41.342 39.000 -0.158 0.000 1.169 93 F HN -0.098 8.029 8.300 -0.289 0.000 0.472 94 F N -1.022 119.053 119.950 0.208 0.000 2.646 94 F HA 0.452 5.137 4.527 0.262 0.000 0.364 94 F C -1.955 173.897 175.800 0.086 0.000 1.137 94 F CA -2.123 56.004 58.000 0.212 0.000 1.085 94 F CB 0.949 40.145 39.000 0.328 0.000 1.331 94 F HN -0.068 7.932 8.300 -0.499 0.000 0.472 95 D N 2.741 123.186 120.400 0.074 0.000 2.256 95 D HA 0.036 4.773 4.640 -0.074 -0.142 0.250 95 D C 0.012 176.316 176.300 0.007 0.000 1.093 95 D CA -0.977 53.018 54.000 -0.008 0.000 0.882 95 D CB 1.525 42.306 40.800 -0.031 0.000 1.185 95 D HN -0.298 8.143 8.370 0.118 0.000 0.437 96 V N -3.886 116.007 119.914 -0.034 0.000 2.304 96 V HA 0.396 4.449 4.120 -0.112 0.000 0.269 96 V C -0.852 175.181 176.094 -0.102 0.000 1.036 96 V CA -1.855 60.389 62.300 -0.093 0.000 0.840 96 V CB -0.780 30.956 31.823 -0.144 0.000 1.036 96 V HN -0.311 7.855 8.190 -0.040 0.000 0.466 97 M N 8.113 127.654 119.600 -0.098 0.000 2.194 97 M HA 0.054 4.613 4.480 -0.070 -0.121 0.347 97 M C -0.729 175.514 176.300 -0.095 0.000 1.439 97 M CA 0.163 55.413 55.300 -0.083 0.000 1.131 97 M CB 0.608 33.166 32.600 -0.070 0.000 1.733 97 M HN -0.281 7.948 8.290 -0.102 0.000 0.467 98 A N 4.868 127.636 122.820 -0.087 0.000 2.320 98 A HA 0.291 4.677 4.320 -0.098 -0.124 0.287 98 A C -1.138 176.405 177.584 -0.069 0.000 1.181 98 A CA -1.463 50.522 52.037 -0.087 0.000 0.831 98 A CB 1.555 20.502 19.000 -0.088 0.000 1.102 98 A HN 1.067 9.055 8.150 -0.078 0.115 0.513 99 D N 4.021 124.384 120.400 -0.063 0.000 3.168 99 D HA 0.058 4.670 4.640 -0.046 0.000 0.255 99 D C 0.299 176.575 176.300 -0.039 0.000 1.314 99 D CA -0.756 53.215 54.000 -0.048 0.000 0.900 99 D CB -1.390 39.382 40.800 -0.045 0.000 1.072 99 D HN -0.258 7.962 8.370 -0.066 0.109 0.487 100 G N 0.781 109.553 108.800 -0.046 0.000 2.464 100 G HA2 -0.269 3.657 3.960 -0.057 0.000 0.214 100 G HA3 -0.269 3.669 3.960 -0.037 0.000 0.214 100 G C 0.131 175.013 174.900 -0.029 0.000 1.218 100 G CA 0.217 45.292 45.100 -0.043 0.000 0.794 100 G HN -0.766 7.399 8.290 -0.055 0.092 0.542 101 N N 1.195 119.877 118.700 -0.030 0.000 2.522 101 N HA -0.440 4.286 4.740 -0.023 0.000 0.281 101 N C -1.556 173.943 175.510 -0.018 0.000 1.267 101 N CA 1.096 54.133 53.050 -0.022 0.000 0.675 101 N CB -1.238 37.239 38.487 -0.017 0.000 0.890 101 N HN -0.236 8.053 8.380 -0.036 0.069 0.542 102 Q N -0.452 119.337 119.800 -0.019 0.000 2.769 102 Q HA -0.092 4.240 4.340 -0.013 0.000 0.316 102 Q C -2.947 173.040 176.000 -0.021 0.000 0.787 102 Q CA -0.227 55.566 55.803 -0.016 0.000 1.008 102 Q CB 0.824 29.556 28.738 -0.010 0.000 1.162 102 Q HN -0.341 7.916 8.270 -0.022 0.000 0.495 103 D N 0.158 120.545 120.400 -0.021 0.000 2.256 103 D HA 0.353 4.977 4.640 -0.027 0.000 0.246 103 D C -0.232 176.046 176.300 -0.036 0.000 1.042 103 D CA -0.616 53.369 54.000 -0.026 0.000 0.841 103 D CB 1.793 42.581 40.800 -0.019 0.000 1.223 103 D HN -0.042 8.318 8.370 -0.017 0.000 0.470 104 I N -0.299 120.244 120.570 -0.045 0.000 2.392 104 I HA 0.365 4.491 4.170 -0.072 0.000 0.295 104 I C -1.807 174.255 176.117 -0.091 0.000 0.985 104 I CA -1.341 59.922 61.300 -0.062 0.000 1.221 104 I CB 1.638 39.609 38.000 -0.049 0.000 1.366 104 I HN -0.456 7.731 8.210 -0.038 0.000 0.467 105 A N 4.530 127.200 122.820 -0.249 0.000 2.407 105 A HA 0.234 4.479 4.320 -0.125 0.000 0.248 105 A C -1.663 175.816 177.584 -0.176 0.000 1.082 105 A CA -1.946 49.922 52.037 -0.281 0.000 0.785 105 A CB -0.811 17.913 19.000 -0.460 0.000 1.020 105 A HN 0.125 8.068 8.150 -0.345 0.000 0.489 106 P HA -0.082 4.367 4.420 0.049 0.000 0.261 106 P C -1.116 176.224 177.300 0.065 0.000 1.183 106 P CA 0.728 63.849 63.100 0.035 0.000 0.761 106 P CB 0.151 31.870 31.700 0.032 0.000 0.785 107 G N 1.827 110.651 108.800 0.041 0.000 0.000 107 G HA2 -0.018 3.910 3.960 -0.052 0.000 0.000 107 G HA3 -0.018 3.924 3.960 -0.029 0.000 0.000 107 G C -3.337 171.484 174.900 -0.131 0.000 0.000 107 G CA 0.507 45.579 45.100 -0.046 0.000 0.000 107 G HN -0.252 8.076 8.290 0.064 0.000 0.000 108 E N 0.276 120.307 120.200 -0.281 0.000 2.246 108 E HA 0.579 5.098 4.350 -0.083 -0.220 0.266 108 E C -1.752 174.606 176.600 -0.404 0.000 0.880 108 E CA -1.510 54.756 56.400 -0.223 0.000 0.762 108 E CB 3.261 32.881 29.700 -0.133 0.000 1.180 108 E HN -0.047 8.118 8.360 -0.326 0.000 0.416 109 Y N 4.480 124.695 120.300 -0.142 0.000 2.402 109 Y HA 0.213 4.657 4.550 -0.178 0.000 0.332 109 Y C -1.351 174.178 175.900 -0.619 0.000 0.960 109 Y CA -1.117 56.814 58.100 -0.281 0.000 1.228 109 Y CB 0.827 39.172 38.460 -0.192 0.000 1.120 109 Y HN -0.081 8.146 8.280 0.089 0.107 0.491 110 R N 4.192 124.461 120.500 -0.386 0.000 2.294 110 R HA 0.632 4.940 4.340 -0.443 -0.233 0.319 110 R C -0.909 175.187 176.300 -0.340 0.000 0.984 110 R CA -0.995 54.877 56.100 -0.380 0.000 0.861 110 R CB 2.195 32.403 30.300 -0.152 0.000 1.104 110 R HN 0.178 8.305 8.270 -0.239 0.000 0.451 111 F N 5.169 125.171 119.950 0.087 0.000 2.522 111 F HA 0.271 4.849 4.527 0.084 0.000 0.324 111 F C -0.976 174.872 175.800 0.081 0.000 1.077 111 F CA -1.941 56.111 58.000 0.086 0.000 0.944 111 F CB 2.665 41.721 39.000 0.093 0.000 1.175 111 F HN 0.974 8.995 8.300 -0.283 0.110 0.468 112 S N 1.038 116.899 115.700 0.268 0.000 2.457 112 S HA 0.255 4.999 4.470 0.176 -0.170 0.237 112 S C -0.361 174.377 174.600 0.230 0.000 1.213 112 S CA -0.884 57.441 58.200 0.208 0.000 1.218 112 S CB -0.067 63.240 63.200 0.178 0.000 0.922 112 S HN 0.174 8.656 8.310 0.287 0.000 0.488 113 V N 3.948 123.981 119.914 0.198 0.000 2.572 113 V HA 0.460 4.831 4.120 0.095 -0.194 0.291 113 V C -1.320 174.783 176.094 0.014 0.000 1.039 113 V CA -0.800 61.564 62.300 0.106 0.000 1.055 113 V CB 0.904 32.799 31.823 0.121 0.000 0.969 113 V HN -0.500 7.760 8.190 0.230 0.067 0.482 114 G N 6.191 114.827 108.800 -0.272 0.000 2.601 114 G HA2 0.240 4.216 3.960 -0.168 0.000 0.291 114 G HA3 0.240 4.109 3.960 -0.152 0.000 0.291 114 G C -2.946 171.415 174.900 -0.899 0.000 1.456 114 G CA -0.263 44.629 45.100 -0.346 0.000 0.804 114 G HN -0.282 7.710 8.290 -0.496 0.000 0.499 115 G N -3.654 104.734 108.800 -0.688 0.000 2.677 115 G HA2 0.613 4.296 3.960 -0.650 0.000 0.291 115 G HA3 0.613 3.636 3.960 -1.567 -0.003 0.291 115 G C -2.184 172.589 174.900 -0.212 0.000 1.435 115 G CA -0.409 44.216 45.100 -0.790 0.000 0.826 115 G HN -0.120 7.942 8.290 -0.381 0.000 0.491 116 A N -2.021 120.788 122.820 -0.017 0.000 2.140 116 A HA 0.505 4.882 4.320 0.094 0.000 0.199 116 A C 0.374 178.041 177.584 0.138 0.000 1.416 116 A CA -0.546 51.562 52.037 0.119 0.000 1.018 116 A CB 2.396 21.512 19.000 0.193 0.000 1.117 116 A HN -0.053 8.066 8.150 -0.052 0.000 0.480 117 c N -4.015 114.706 118.600 0.203 0.000 5.885 117 c HA -0.419 4.406 4.570 0.235 -0.114 0.328 117 c C -0.213 173.947 174.090 0.117 0.000 2.432 117 c CA 2.043 58.470 56.329 0.163 0.000 2.196 117 c CB -1.972 40.542 42.510 0.007 0.000 3.235 117 c HN -0.268 8.106 8.230 0.239 0.000 0.261 118 V N -1.407 118.495 119.914 -0.021 0.000 2.928 118 V HA -0.193 3.655 4.120 -0.453 0.000 0.307 118 V C -0.345 175.777 176.094 0.047 0.000 1.105 118 V CA 1.015 63.230 62.300 -0.141 0.000 1.223 118 V CB 0.221 31.990 31.823 -0.090 0.000 0.930 118 V HN -0.096 7.990 8.190 0.006 0.108 0.499 119 V N 3.932 123.865 119.914 0.032 0.000 2.509 119 V HA 0.367 4.619 4.120 0.221 0.000 0.284 119 V C -0.777 175.376 176.094 0.099 0.000 1.047 119 V CA -3.691 58.711 62.300 0.170 0.000 0.952 119 V CB 1.750 33.736 31.823 0.271 0.000 0.988 119 V HN 0.352 8.453 8.190 -0.148 0.000 0.469 120 P HA 0.080 4.675 4.420 0.089 -0.121 0.323 120 P C -1.008 176.344 177.300 0.087 0.000 1.435 120 P CA 0.120 63.267 63.100 0.078 0.000 0.853 120 P CB 0.443 32.170 31.700 0.045 0.000 2.066 121 Q N -1.558 118.283 119.800 0.069 0.000 2.678 121 Q HA -0.045 4.340 4.340 0.076 0.000 0.222 121 Q C -0.786 175.242 176.000 0.047 0.000 1.281 121 Q CA 0.489 56.325 55.803 0.056 0.000 0.994 121 Q CB -1.562 27.190 28.738 0.024 0.000 1.452 121 Q HN 0.158 8.462 8.270 0.057 0.000 0.570 122 E N 3.143 123.379 120.200 0.060 0.000 2.446 122 E HA 0.130 4.503 4.350 0.039 0.000 0.269 122 E C -1.874 174.758 176.600 0.053 0.000 0.977 122 E CA -1.592 54.840 56.400 0.053 0.000 0.854 122 E CB 3.050 32.789 29.700 0.064 0.000 1.545 122 E HN -0.382 8.022 8.360 0.074 0.000 0.448 123 D N 0.286 120.712 120.400 0.043 0.000 2.398 123 D HA -0.084 4.577 4.640 0.035 0.000 0.250 123 D C -0.824 175.505 176.300 0.048 0.000 1.287 123 D CA 1.199 55.221 54.000 0.037 0.000 0.992 123 D CB -0.826 39.988 40.800 0.024 0.000 1.071 123 D HN -0.128 8.265 8.370 0.039 0.000 0.514 124 N N 3.355 122.089 118.700 0.056 0.000 2.408 124 N HA -0.228 4.545 4.740 0.054 0.000 0.332 124 N C -0.377 175.167 175.510 0.056 0.000 0.852 124 N CA 0.285 53.375 53.050 0.066 0.000 0.870 124 N CB 0.713 39.269 38.487 0.114 0.000 2.360 124 N HN -0.108 8.303 8.380 0.053 0.000 1.062 125 K N -1.860 118.578 120.400 0.063 0.000 7.465 125 K HA -0.515 3.860 4.320 0.092 0.000 0.355 125 K C -0.979 175.660 176.600 0.065 0.000 0.642 125 K CA 2.357 58.687 56.287 0.072 0.000 1.228 125 K CB -1.248 31.286 32.500 0.057 0.000 0.788 125 K HN -0.415 7.875 8.250 0.068 0.000 0.961 126 Q N -3.454 116.363 119.800 0.028 0.000 1.202 126 Q HA -0.379 4.112 4.340 -0.028 -0.169 0.374 126 Q C 0.064 176.034 176.000 -0.050 0.000 1.006 126 Q CA 0.923 56.713 55.803 -0.020 0.000 0.589 126 Q CB -0.663 28.044 28.738 -0.051 0.000 4.807 126 Q HN -0.146 8.140 8.270 0.028 0.000 0.528 127 G N -0.310 108.415 108.800 -0.124 0.000 2.404 127 G HA2 0.331 4.123 3.960 -0.280 0.000 0.316 127 G HA3 0.331 4.033 3.960 -0.430 0.000 0.316 127 G C -1.213 173.535 174.900 -0.253 0.000 1.074 127 G CA -1.097 43.830 45.100 -0.289 0.000 0.989 127 G HN 0.051 8.274 8.290 -0.111 0.000 0.430 128 F N 3.901 123.850 119.950 -0.002 0.000 2.506 128 F HA -0.077 4.452 4.527 0.004 0.000 0.387 128 F C -0.885 174.919 175.800 0.007 0.000 1.053 128 F CA -0.233 57.769 58.000 0.003 0.000 1.083 128 F CB -0.453 38.550 39.000 0.005 0.000 1.010 128 F HN -0.322 7.630 8.300 -0.580 0.000 0.551 129 T N 5.705 120.328 114.554 0.116 0.000 3.141 129 T HA 0.227 4.637 4.350 0.099 0.000 0.377 129 T C -1.658 173.096 174.700 0.090 0.000 1.258 129 T CA -2.463 59.687 62.100 0.083 0.000 1.263 129 T CB 0.782 69.668 68.868 0.031 0.000 1.066 129 T HN -0.107 8.198 8.240 0.109 0.000 0.546 130 P HA 0.175 4.624 4.420 0.049 0.000 0.255 130 P C -1.344 175.980 177.300 0.041 0.000 1.301 130 P CA -0.081 63.054 63.100 0.059 0.000 0.817 130 P CB 0.373 32.105 31.700 0.053 0.000 1.259 131 S N -0.866 114.870 115.700 0.061 0.000 2.672 131 S HA 0.152 4.642 4.470 0.032 0.000 0.291 131 S C -0.232 174.440 174.600 0.120 0.000 1.145 131 S CA -0.749 57.489 58.200 0.063 0.000 1.013 131 S CB 2.209 65.445 63.200 0.059 0.000 1.017 131 S HN -0.538 7.706 8.310 0.075 0.110 0.487 132 G N 3.243 112.147 108.800 0.173 0.000 2.332 132 G HA2 0.208 4.540 3.960 0.619 0.000 0.310 132 G HA3 0.208 4.353 3.960 0.309 0.000 0.310 132 G C -0.823 174.326 174.900 0.414 0.000 1.123 132 G CA -0.744 44.583 45.100 0.378 0.000 0.873 132 G HN -0.043 8.303 8.290 0.094 0.000 0.460 133 T N 1.950 116.703 114.554 0.331 0.000 2.900 133 T HA -0.078 4.402 4.350 0.217 0.000 0.307 133 T C -0.153 174.749 174.700 0.337 0.000 1.065 133 T CA -0.410 61.845 62.100 0.258 0.000 1.105 133 T CB 0.817 69.780 68.868 0.159 0.000 0.979 133 T HN -0.047 8.362 8.240 0.282 0.000 0.544 134 T N 0.299 115.020 114.554 0.279 0.000 2.949 134 T HA 0.131 4.726 4.350 0.408 0.000 0.287 134 T C -0.385 174.409 174.700 0.158 0.000 1.034 134 T CA -1.465 60.811 62.100 0.295 0.000 1.018 134 T CB 2.579 71.614 68.868 0.279 0.000 1.135 134 T HN -0.182 8.187 8.240 0.214 0.000 0.532 135 G N -1.927 106.953 108.800 0.134 0.000 2.714 135 G HA2 0.357 4.529 3.960 0.077 0.000 0.292 135 G HA3 0.357 4.351 3.960 0.056 0.000 0.292 135 G C -2.257 172.697 174.900 0.090 0.000 1.308 135 G CA -0.680 44.471 45.100 0.085 0.000 0.964 135 G HN -0.412 7.978 8.290 0.167 0.000 0.484 136 T N 0.615 115.204 114.554 0.059 0.000 3.050 136 T HA 0.678 5.243 4.350 0.081 -0.166 0.310 136 T C -1.070 173.660 174.700 0.051 0.000 0.978 136 T CA -0.773 61.361 62.100 0.057 0.000 1.013 136 T CB 2.332 71.217 68.868 0.029 0.000 1.000 136 T HN -0.129 8.128 8.240 0.028 0.000 0.447 137 T N 8.510 123.115 114.554 0.085 0.000 2.841 137 T HA 0.351 4.734 4.350 0.055 0.000 0.285 137 T C -1.713 172.979 174.700 -0.013 0.000 0.991 137 T CA -0.790 61.364 62.100 0.089 0.000 0.966 137 T CB 2.313 71.319 68.868 0.230 0.000 0.962 137 T HN 0.850 9.156 8.240 0.110 0.000 0.438 138 K N 4.974 125.357 120.400 -0.028 0.000 2.203 138 K HA 0.430 4.780 4.320 -0.170 -0.132 0.251 138 K C -1.450 175.127 176.600 -0.039 0.000 0.944 138 K CA -1.749 54.489 56.287 -0.081 0.000 0.829 138 K CB 2.371 34.842 32.500 -0.048 0.000 1.125 138 K HN 0.278 8.531 8.250 0.006 0.000 0.430 139 L N 3.338 124.539 121.223 -0.036 0.000 2.495 139 L HA 0.339 4.932 4.340 0.059 -0.217 0.248 139 L C -0.681 176.247 176.870 0.096 0.000 1.229 139 L CA -0.555 54.323 54.840 0.063 0.000 0.942 139 L CB 1.299 43.436 42.059 0.130 0.000 1.242 139 L HN 0.026 8.205 8.230 -0.085 0.000 0.484 140 T N 4.050 118.633 114.554 0.048 0.000 2.817 140 T HA 0.098 4.610 4.350 0.031 -0.143 0.293 140 T C -0.167 174.563 174.700 0.051 0.000 0.964 140 T CA -0.651 61.471 62.100 0.036 0.000 1.085 140 T CB 0.443 69.316 68.868 0.010 0.000 0.921 140 T HN -0.201 8.058 8.240 0.032 0.000 0.502 141 V N 8.099 128.047 119.914 0.057 0.000 2.389 141 V HA 0.159 4.312 4.120 0.054 0.000 0.264 141 V C 0.890 177.002 176.094 0.030 0.000 1.049 141 V CA -0.286 62.046 62.300 0.052 0.000 0.932 141 V CB -0.356 31.505 31.823 0.064 0.000 1.011 141 V HN 0.229 8.451 8.190 0.054 0.000 0.475 142 T N 0.000 114.569 114.554 0.025 0.000 3.816 142 T HA 0.000 nan 4.350 nan 0.000 0.228 142 T CA 0.000 62.110 62.100 0.016 0.000 1.349 142 T CB 0.000 68.877 68.868 0.015 0.000 0.612 142 T HN 0.000 8.251 8.240 0.019 0.000 0.658