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 1ilf_4_A DATA FIRST_RESID 1 DATA SEQUENCE MPRVVPDQRS KFENEEFFRK LSRECEIKYT GFRDRPHEER QTRFQNACRD DATA SEQUENCE GRSEIAFVAT GTNLSLQFFP ASWQGEQRQT PSREYVDLER EAGKVYLKAP DATA SEQUENCE MILNGVCVIW KGWIDLHRLD GMGCLEFDEE RAQQEDALAQ Q 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 M HA 0.000 4.493 4.480 0.022 0.000 0.227 1 M C 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 P HA 0.042 4.481 4.420 0.031 0.000 0.282 2 P C -0.808 176.515 177.300 0.037 0.000 1.273 2 P CA -0.509 62.611 63.100 0.034 0.000 0.809 2 P CB 0.666 32.389 31.700 0.038 0.000 1.246 3 R N -1.232 119.295 120.500 0.045 0.000 2.568 3 R HA 0.027 4.392 4.340 0.042 0.000 0.288 3 R C -0.460 175.878 176.300 0.064 0.000 1.077 3 R CA -0.643 55.487 56.100 0.050 0.000 1.102 3 R CB -1.400 28.930 30.300 0.050 0.000 1.278 3 R HN 0.350 8.648 8.270 0.047 0.000 0.560 4 V N -3.620 116.332 119.914 0.064 0.000 2.637 4 V HA 0.031 4.389 4.120 0.097 -0.180 0.296 4 V C -0.046 176.088 176.094 0.065 0.000 1.046 4 V CA -0.964 61.382 62.300 0.076 0.000 1.066 4 V CB 0.602 32.468 31.823 0.072 0.000 0.968 4 V HN -0.853 7.267 8.190 0.055 0.103 0.483 5 V N -0.228 119.729 119.914 0.072 0.000 2.743 5 V HA 0.444 4.591 4.120 0.045 0.000 0.301 5 V C -1.083 175.035 176.094 0.041 0.000 1.057 5 V CA -3.072 59.259 62.300 0.052 0.000 1.006 5 V CB 0.074 31.927 31.823 0.050 0.000 1.024 5 V HN -0.562 7.683 8.190 0.091 0.000 0.473 6 P HA -0.241 4.194 4.420 0.025 0.000 0.219 6 P C -0.644 176.667 177.300 0.018 0.000 1.153 6 P CA 1.986 65.099 63.100 0.022 0.000 0.865 6 P CB 0.205 31.913 31.700 0.013 0.000 0.788 7 D N -3.772 116.631 120.400 0.005 0.000 2.346 7 D HA 0.092 4.733 4.640 0.001 0.000 0.255 7 D C -0.394 175.875 176.300 -0.051 0.000 1.276 7 D CA -0.400 53.589 54.000 -0.019 0.000 0.941 7 D CB 0.663 41.439 40.800 -0.041 0.000 1.199 7 D HN -0.235 8.115 8.370 0.005 0.023 0.537 8 Q N 1.944 121.740 119.800 -0.006 0.000 2.084 8 Q HA -0.443 3.906 4.340 0.016 0.000 0.202 8 Q C 1.415 177.204 176.000 -0.352 0.000 0.978 8 Q CA 4.188 59.990 55.803 -0.002 0.000 0.844 8 Q CB 0.027 28.941 28.738 0.293 0.000 0.898 8 Q HN 0.246 8.549 8.270 0.055 0.000 0.426 9 R N -2.181 117.919 120.500 -0.666 0.000 2.189 9 R HA -0.325 3.034 4.340 -1.635 0.000 0.223 9 R C 0.978 177.022 176.300 -0.426 0.000 1.092 9 R CA 2.990 58.462 56.100 -1.046 0.000 0.989 9 R CB -1.130 28.619 30.300 -0.919 0.000 0.876 9 R HN 0.411 8.464 8.270 -0.362 0.000 0.457 10 S N -0.266 115.272 115.700 -0.270 0.000 2.399 10 S HA -0.200 4.178 4.470 -0.154 0.000 0.231 10 S C 1.318 175.803 174.600 -0.192 0.000 1.022 10 S CA 3.060 61.157 58.200 -0.173 0.000 0.983 10 S CB -0.433 62.705 63.200 -0.103 0.000 0.803 10 S HN 0.103 8.100 8.310 -0.237 0.170 0.480 11 K N 0.968 121.220 120.400 -0.246 0.000 2.098 11 K HA -0.104 4.122 4.320 -0.156 0.000 0.203 11 K C 1.956 178.177 176.600 -0.632 0.000 1.051 11 K CA 1.475 57.594 56.287 -0.281 0.000 0.957 11 K CB -0.406 32.001 32.500 -0.155 0.000 0.738 11 K HN -0.625 7.356 8.250 -0.251 0.119 0.447 12 F N 1.101 120.354 119.950 -1.161 0.000 2.365 12 F HA -0.351 2.656 4.527 -2.534 0.000 0.300 12 F C 0.113 175.580 175.800 -0.556 0.000 1.090 12 F CA 2.985 60.149 58.000 -1.393 0.000 1.408 12 F CB 0.209 38.606 39.000 -1.004 0.000 1.060 12 F HN -0.012 7.904 8.300 -0.640 0.000 0.534 13 E N -3.470 116.486 120.200 -0.408 0.000 2.307 13 E HA -0.157 3.904 4.350 -0.480 0.000 0.195 13 E C 0.554 177.016 176.600 -0.229 0.000 0.975 13 E CA 1.690 57.897 56.400 -0.321 0.000 0.878 13 E CB -0.122 29.488 29.700 -0.150 0.000 0.845 13 E HN -0.081 7.853 8.360 -0.328 0.229 0.488 14 N N -2.578 116.010 118.700 -0.186 0.000 2.432 14 N HA 0.028 4.713 4.740 -0.092 0.000 0.174 14 N C 0.321 175.798 175.510 -0.057 0.000 1.037 14 N CA 0.677 53.665 53.050 -0.103 0.000 0.892 14 N CB 1.504 39.946 38.487 -0.076 0.000 1.049 14 N HN -0.500 7.556 8.380 -0.219 0.192 0.442 15 E N 0.265 120.442 120.200 -0.038 0.000 2.414 15 E HA -0.065 4.338 4.350 0.088 0.000 0.263 15 E C 0.370 177.037 176.600 0.111 0.000 1.000 15 E CA 0.114 56.575 56.400 0.101 0.000 0.914 15 E CB 0.777 30.657 29.700 0.301 0.000 0.948 15 E HN -0.098 8.065 8.360 -0.119 0.125 0.444 16 E N 5.584 125.856 120.200 0.121 0.000 2.015 16 E HA -0.347 4.029 4.350 0.043 0.000 0.191 16 E C 1.335 178.020 176.600 0.141 0.000 0.991 16 E CA 3.131 59.589 56.400 0.097 0.000 0.802 16 E CB -0.291 29.460 29.700 0.086 0.000 0.759 16 E HN 0.446 8.876 8.360 0.118 0.000 0.447 17 F N 0.008 119.978 119.950 0.033 0.000 2.171 17 F HA -0.293 4.231 4.527 -0.005 0.000 0.300 17 F C 1.113 176.923 175.800 0.016 0.000 1.090 17 F CA 2.791 60.792 58.000 0.002 0.000 1.293 17 F CB -0.113 38.868 39.000 -0.031 0.000 1.013 17 F HN 0.043 8.552 8.300 0.349 0.000 0.486 18 F N -1.162 118.873 119.950 0.142 0.000 2.365 18 F HA -0.253 4.180 4.527 -0.157 0.000 0.300 18 F C 1.668 177.300 175.800 -0.280 0.000 1.090 18 F CA 2.635 60.608 58.000 -0.044 0.000 1.408 18 F CB -0.047 39.029 39.000 0.126 0.000 1.060 18 F HN -0.073 8.595 8.300 0.625 0.007 0.534 19 R N -0.082 120.411 120.500 -0.012 0.000 2.048 19 R HA -0.194 3.947 4.340 -0.332 0.000 0.224 19 R C 1.875 178.089 176.300 -0.144 0.000 1.163 19 R CA 2.809 58.808 56.100 -0.168 0.000 0.956 19 R CB 0.587 30.815 30.300 -0.121 0.000 0.849 19 R HN -0.230 7.835 8.270 0.073 0.249 0.435 20 K N -1.717 118.628 120.400 -0.092 0.000 2.218 20 K HA -0.327 3.974 4.320 -0.032 0.000 0.205 20 K C 1.771 178.330 176.600 -0.068 0.000 1.046 20 K CA 2.876 59.130 56.287 -0.055 0.000 0.933 20 K CB -0.600 31.892 32.500 -0.013 0.000 0.728 20 K HN 0.282 8.391 8.250 -0.058 0.106 0.454 21 L N -3.454 117.617 121.223 -0.253 0.000 2.202 21 L HA 0.088 4.278 4.340 -0.251 0.000 0.205 21 L C 1.352 178.138 176.870 -0.139 0.000 1.083 21 L CA 1.355 55.975 54.840 -0.366 0.000 0.790 21 L CB 0.208 41.737 42.059 -0.883 0.000 0.942 21 L HN -0.076 7.933 8.230 -0.309 0.035 0.452 22 S N -1.749 113.872 115.700 -0.132 0.000 2.493 22 S HA -0.307 4.256 4.470 0.156 0.000 0.243 22 S C 0.346 174.927 174.600 -0.032 0.000 0.991 22 S CA 1.896 60.036 58.200 -0.100 0.000 0.957 22 S CB -0.328 62.432 63.200 -0.734 0.000 0.756 22 S HN -0.208 7.781 8.310 -0.181 0.213 0.521 23 R N -1.520 118.960 120.500 -0.034 0.000 2.603 23 R HA 0.173 4.510 4.340 -0.005 0.000 0.225 23 R C -1.157 175.156 176.300 0.022 0.000 1.300 23 R CA -1.755 54.342 56.100 -0.006 0.000 1.075 23 R CB 1.221 31.508 30.300 -0.021 0.000 1.663 23 R HN -0.592 7.573 8.270 -0.049 0.075 0.546 24 E N -0.332 119.862 120.200 -0.010 0.000 2.183 24 E HA 0.698 5.162 4.350 -0.063 -0.152 0.271 24 E C -0.392 176.160 176.600 -0.081 0.000 0.919 24 E CA -0.683 55.685 56.400 -0.053 0.000 0.781 24 E CB 1.825 31.485 29.700 -0.066 0.000 1.140 24 E HN 0.243 8.594 8.360 -0.015 0.000 0.402 25 C N 1.074 120.270 119.300 -0.174 0.000 3.214 25 C HA 0.440 4.802 4.460 -0.164 0.000 0.378 25 C C -1.923 172.858 174.990 -0.348 0.000 2.231 25 C CA -2.884 55.986 59.018 -0.246 0.000 1.192 25 C CB 2.847 30.416 27.740 -0.286 0.000 2.621 25 C HN 0.962 9.066 8.230 -0.210 0.000 0.433 26 E N 0.649 120.636 120.200 -0.355 0.000 2.200 26 E HA 0.251 4.505 4.350 -0.346 -0.110 0.283 26 E C -0.948 175.398 176.600 -0.423 0.000 1.015 26 E CA -0.759 55.437 56.400 -0.341 0.000 0.819 26 E CB -0.106 29.461 29.700 -0.223 0.000 1.081 26 E HN 0.045 8.216 8.360 -0.314 0.000 0.397 27 I N -2.713 117.636 120.570 -0.368 0.000 3.023 27 I HA 0.529 4.573 4.170 -0.280 -0.041 0.312 27 I C -1.618 174.404 176.117 -0.159 0.000 1.056 27 I CA -2.061 59.094 61.300 -0.242 0.000 1.033 27 I CB 3.243 41.216 38.000 -0.046 0.000 1.233 27 I HN -0.032 7.831 8.210 -0.403 0.105 0.462 28 K N -4.325 116.038 120.400 -0.061 0.000 2.579 28 K HA 0.336 4.689 4.320 -0.045 -0.061 0.284 28 K C -2.184 174.447 176.600 0.052 0.000 0.990 28 K CA -1.291 54.983 56.287 -0.022 0.000 0.880 28 K CB 3.363 35.847 32.500 -0.027 0.000 1.488 28 K HN 0.257 8.385 8.250 -0.018 0.111 0.425 29 Y N 2.000 122.233 120.300 -0.112 0.000 2.365 29 Y HA 0.120 4.550 4.550 -0.200 0.000 0.340 29 Y C -0.867 174.973 175.900 -0.100 0.000 1.016 29 Y CA 0.999 59.006 58.100 -0.155 0.000 1.196 29 Y CB 1.284 39.617 38.460 -0.213 0.000 1.167 29 Y HN -0.116 8.495 8.280 0.155 -0.238 0.509 30 T N 1.697 116.018 114.554 -0.389 0.000 3.684 30 T HA 0.101 4.319 4.350 -0.221 0.000 0.317 30 T C -0.806 173.658 174.700 -0.393 0.000 0.922 30 T CA -1.462 60.464 62.100 -0.290 0.000 0.999 30 T CB 1.026 69.817 68.868 -0.129 0.000 1.204 30 T HN 0.105 8.013 8.240 -0.554 0.000 0.534 31 G N 1.871 110.212 108.800 -0.765 0.000 2.456 31 G HA2 -0.102 3.679 3.960 -0.299 0.000 0.213 31 G HA3 -0.102 3.374 3.960 -0.807 0.000 0.213 31 G C -0.168 174.544 174.900 -0.313 0.000 1.215 31 G CA 1.630 46.382 45.100 -0.581 0.000 0.805 31 G HN 0.005 7.536 8.290 -1.265 0.000 0.537 32 F N -4.895 114.895 119.950 -0.268 0.000 2.856 32 F HA 0.261 4.740 4.527 -0.081 0.000 0.338 32 F C 0.096 175.869 175.800 -0.045 0.000 1.100 32 F CA -1.872 56.065 58.000 -0.106 0.000 1.150 32 F CB -0.888 38.083 39.000 -0.049 0.000 1.101 32 F HN -0.317 6.997 8.300 -1.643 0.000 0.548 33 R N 0.003 120.387 120.500 -0.192 0.000 2.280 33 R HA -0.260 4.164 4.340 0.140 0.000 0.207 33 R C 1.061 177.421 176.300 0.101 0.000 1.043 33 R CA 1.344 57.469 56.100 0.041 0.000 1.006 33 R CB -1.239 29.135 30.300 0.124 0.000 0.885 33 R HN -0.345 7.588 8.270 -0.562 0.000 0.467 34 D N -2.290 118.128 120.400 0.031 0.000 2.357 34 D HA -0.218 4.437 4.640 0.025 0.000 0.216 34 D C 0.523 176.857 176.300 0.058 0.000 0.973 34 D CA 2.139 56.160 54.000 0.033 0.000 0.912 34 D CB -0.122 40.684 40.800 0.011 0.000 0.900 34 D HN 0.360 8.649 8.370 -0.023 0.067 0.501 35 R N -2.646 117.908 120.500 0.089 0.000 3.007 35 R HA 0.279 4.659 4.340 0.067 0.000 0.162 35 R C -1.642 174.724 176.300 0.110 0.000 1.083 35 R CA 0.683 56.835 56.100 0.085 0.000 1.093 35 R CB -1.190 29.155 30.300 0.076 0.000 1.305 35 R HN -0.557 7.687 8.270 0.108 0.091 0.511 36 P HA 0.420 4.912 4.420 0.121 0.000 0.206 36 P C -1.077 176.328 177.300 0.175 0.000 1.867 36 P CA -1.202 61.982 63.100 0.139 0.000 0.991 36 P CB -1.263 30.512 31.700 0.124 0.000 1.822 37 H N 2.985 122.113 119.070 0.096 0.000 2.267 37 H HA -0.523 4.118 4.556 0.143 0.000 0.291 37 H C 0.986 176.377 175.328 0.106 0.000 1.094 37 H CA 5.048 61.161 56.048 0.108 0.000 1.227 37 H CB 0.187 29.992 29.762 0.071 0.000 1.351 37 H HN -0.425 7.943 8.280 0.257 0.066 0.483 38 E N -3.146 117.171 120.200 0.194 0.000 2.233 38 E HA -0.413 4.002 4.350 0.109 0.000 0.199 38 E C 1.900 178.527 176.600 0.046 0.000 1.004 38 E CA 3.124 59.591 56.400 0.111 0.000 0.819 38 E CB -0.561 29.212 29.700 0.122 0.000 0.738 38 E HN 0.379 8.905 8.360 0.276 0.000 0.478 39 E N -1.007 119.235 120.200 0.070 0.000 2.122 39 E HA -0.170 4.216 4.350 0.060 0.000 0.190 39 E C 2.366 179.026 176.600 0.101 0.000 0.977 39 E CA 2.148 58.595 56.400 0.078 0.000 0.820 39 E CB -0.058 29.698 29.700 0.093 0.000 0.770 39 E HN -0.252 8.002 8.360 0.097 0.164 0.462 40 R N -0.303 120.271 120.500 0.123 0.000 2.211 40 R HA -0.347 4.233 4.340 0.401 0.000 0.240 40 R C 2.418 178.775 176.300 0.095 0.000 1.144 40 R CA 2.868 59.106 56.100 0.230 0.000 0.992 40 R CB -0.759 29.686 30.300 0.243 0.000 0.869 40 R HN 0.489 8.617 8.270 0.105 0.205 0.462 41 Q N -1.761 118.006 119.800 -0.055 0.000 2.096 41 Q HA -0.309 3.943 4.340 -0.146 0.000 0.204 41 Q C 1.807 177.858 176.000 0.084 0.000 0.982 41 Q CA 3.356 59.127 55.803 -0.053 0.000 0.850 41 Q CB -0.968 27.724 28.738 -0.076 0.000 0.901 41 Q HN -0.029 8.041 8.270 -0.075 0.155 0.422 42 T N 1.779 116.371 114.554 0.063 0.000 2.978 42 T HA -0.118 4.244 4.350 0.021 0.000 0.262 42 T C 2.059 176.807 174.700 0.079 0.000 1.063 42 T CA 2.914 65.043 62.100 0.049 0.000 1.140 42 T CB -0.375 68.513 68.868 0.033 0.000 0.886 42 T HN -0.119 8.050 8.240 0.052 0.102 0.470 43 R N 1.479 122.078 120.500 0.165 0.000 2.096 43 R HA -0.203 4.223 4.340 0.143 0.000 0.235 43 R C 2.300 178.794 176.300 0.324 0.000 1.127 43 R CA 2.153 58.401 56.100 0.247 0.000 0.968 43 R CB -0.842 29.696 30.300 0.396 0.000 0.861 43 R HN 0.064 8.245 8.270 0.171 0.191 0.440 44 F N 1.960 122.008 119.950 0.162 0.000 2.074 44 F HA -0.193 4.520 4.527 0.310 0.000 0.293 44 F C 1.720 177.542 175.800 0.036 0.000 1.116 44 F CA 2.677 60.718 58.000 0.068 0.000 1.212 44 F CB -0.103 38.622 39.000 -0.458 0.000 0.998 44 F HN 0.540 8.920 8.300 0.346 0.128 0.471 45 Q N -1.388 117.998 119.800 -0.689 0.000 2.234 45 Q HA -0.391 3.229 4.340 -1.200 0.000 0.206 45 Q C 2.151 177.956 176.000 -0.324 0.000 0.980 45 Q CA 3.041 58.424 55.803 -0.701 0.000 0.869 45 Q CB -0.291 28.268 28.738 -0.298 0.000 0.912 45 Q HN -0.444 7.743 8.270 -0.138 0.000 0.436 46 N N -2.722 115.889 118.700 -0.148 0.000 2.416 46 N HA -0.118 4.588 4.740 -0.056 0.000 0.177 46 N C 0.559 176.054 175.510 -0.025 0.000 1.036 46 N CA 1.741 54.759 53.050 -0.053 0.000 0.901 46 N CB 0.596 39.083 38.487 -0.000 0.000 0.976 46 N HN 0.032 8.130 8.380 -0.099 0.223 0.444 47 A N -0.263 122.548 122.820 -0.015 0.000 2.014 47 A HA -0.173 4.182 4.320 0.059 0.000 0.218 47 A C 1.690 179.292 177.584 0.029 0.000 1.163 47 A CA 2.302 54.374 52.037 0.058 0.000 0.652 47 A CB -0.447 18.680 19.000 0.211 0.000 0.808 47 A HN -0.222 7.720 8.150 -0.047 0.180 0.449 48 C N -2.718 116.524 119.300 -0.097 0.000 2.432 48 C HA -0.257 4.209 4.460 0.009 0.000 0.282 48 C C 1.872 176.854 174.990 -0.013 0.000 1.388 48 C CA 1.581 60.544 59.018 -0.091 0.000 1.777 48 C CB -1.242 26.338 27.740 -0.267 0.000 1.882 48 C HN -0.188 7.766 8.230 -0.232 0.137 0.520 49 R N -1.163 119.339 120.500 0.004 0.000 2.189 49 R HA -0.133 4.258 4.340 0.086 0.000 0.218 49 R C -0.648 175.752 176.300 0.167 0.000 1.074 49 R CA 2.450 58.594 56.100 0.074 0.000 0.991 49 R CB -0.244 30.083 30.300 0.044 0.000 0.883 49 R HN -0.795 7.274 8.270 -0.031 0.182 0.457 50 D N -3.263 117.221 120.400 0.140 0.000 2.402 50 D HA 0.170 5.049 4.640 0.398 0.000 0.216 50 D C -0.213 176.109 176.300 0.037 0.000 1.128 50 D CA -0.304 53.838 54.000 0.237 0.000 0.833 50 D CB 1.369 42.252 40.800 0.139 0.000 0.971 50 D HN -0.412 7.819 8.370 0.074 0.184 0.503 51 G N -0.133 108.501 108.800 -0.277 0.000 2.283 51 G HA2 -0.558 3.177 3.960 -0.346 0.000 0.280 51 G HA3 -0.558 1.579 3.960 -3.132 -0.056 0.280 51 G C -1.372 173.183 174.900 -0.574 0.000 1.029 51 G CA 1.169 45.678 45.100 -0.984 0.000 0.840 51 G HN -0.390 7.694 8.290 -0.016 0.197 0.505 52 R N -2.150 118.251 120.500 -0.165 0.000 2.515 52 R HA 0.473 4.452 4.340 -0.826 -0.134 0.278 52 R C -2.006 174.322 176.300 0.047 0.000 1.107 52 R CA -0.469 55.456 56.100 -0.291 0.000 0.945 52 R CB 4.300 34.472 30.300 -0.213 0.000 1.219 52 R HN -0.102 8.138 8.270 -0.013 0.022 0.434 53 S N 0.914 116.622 115.700 0.014 0.000 2.651 53 S HA 0.326 5.056 4.470 0.433 0.000 0.279 53 S C -2.622 172.107 174.600 0.214 0.000 1.148 53 S CA -1.369 57.064 58.200 0.387 0.000 0.837 53 S CB 4.243 67.891 63.200 0.747 0.000 1.138 53 S HN 0.006 7.961 8.310 -0.593 0.000 0.478 54 E N 3.219 123.595 120.200 0.293 0.000 2.186 54 E HA 0.426 4.882 4.350 -0.046 -0.133 0.255 54 E C -1.224 175.333 176.600 -0.072 0.000 0.881 54 E CA -1.101 55.316 56.400 0.028 0.000 0.752 54 E CB 1.821 31.532 29.700 0.019 0.000 1.176 54 E HN 0.295 8.952 8.360 0.494 0.000 0.421 55 I N 5.039 125.529 120.570 -0.132 0.000 2.562 55 I HA 0.231 4.421 4.170 0.034 0.000 0.301 55 I C -1.643 174.411 176.117 -0.105 0.000 1.003 55 I CA -2.988 58.252 61.300 -0.100 0.000 1.127 55 I CB 2.325 40.201 38.000 -0.208 0.000 1.304 55 I HN 0.412 8.487 8.210 -0.226 0.000 0.446 56 A N 3.724 126.533 122.820 -0.020 0.000 2.306 56 A HA 0.367 4.702 4.320 0.024 0.000 0.330 56 A C -1.799 175.884 177.584 0.165 0.000 1.146 56 A CA -2.016 50.041 52.037 0.033 0.000 0.827 56 A CB 2.918 21.904 19.000 -0.022 0.000 1.178 56 A HN 0.797 8.951 8.150 0.007 0.000 0.490 57 F N 0.609 120.571 119.950 0.020 0.000 2.426 57 F HA 0.212 4.789 4.527 0.084 0.000 0.348 57 F C -0.873 174.937 175.800 0.016 0.000 1.124 57 F CA -0.492 57.539 58.000 0.052 0.000 1.008 57 F CB 3.354 42.396 39.000 0.069 0.000 1.139 57 F HN -0.022 8.430 8.300 0.253 0.000 0.452 58 V N 5.866 125.657 119.914 -0.205 0.000 2.719 58 V HA -0.413 3.683 4.120 -0.040 0.000 0.252 58 V C 0.493 176.552 176.094 -0.058 0.000 1.065 58 V CA 2.244 64.471 62.300 -0.121 0.000 1.086 58 V CB -0.390 31.330 31.823 -0.172 0.000 0.700 58 V HN 0.133 8.049 8.190 -0.456 0.000 0.467 59 A N 0.011 122.779 122.820 -0.087 0.000 1.859 59 A HA -0.264 4.060 4.320 0.006 0.000 0.217 59 A C 0.543 178.227 177.584 0.167 0.000 1.198 59 A CA 2.883 54.977 52.037 0.096 0.000 0.629 59 A CB -0.031 19.165 19.000 0.327 0.000 0.830 59 A HN 0.061 7.930 8.150 -0.424 0.027 0.446 60 T N -8.101 106.615 114.554 0.270 0.000 3.231 60 T HA -0.031 4.394 4.350 0.125 0.000 0.292 60 T C 0.188 174.978 174.700 0.150 0.000 1.001 60 T CA -1.307 60.899 62.100 0.177 0.000 0.920 60 T CB 1.130 70.107 68.868 0.181 0.000 1.140 60 T HN -0.589 7.936 8.240 0.475 0.000 0.525 61 G N 2.506 111.399 108.800 0.154 0.000 2.283 61 G HA2 -0.457 3.678 3.960 0.093 0.000 0.280 61 G HA3 -0.457 3.545 3.960 0.069 0.000 0.280 61 G C -0.691 174.276 174.900 0.110 0.000 1.029 61 G CA 1.012 46.175 45.100 0.106 0.000 0.840 61 G HN -0.295 7.988 8.290 0.173 0.110 0.505 62 T N 0.077 114.732 114.554 0.167 0.000 2.771 62 T HA -0.100 4.296 4.350 0.078 0.000 0.291 62 T C -0.620 174.136 174.700 0.092 0.000 0.954 62 T CA -1.075 61.093 62.100 0.113 0.000 1.045 62 T CB 0.808 69.737 68.868 0.101 0.000 0.917 62 T HN -0.714 7.661 8.240 0.258 0.020 0.484 63 N N 7.594 126.312 118.700 0.030 0.000 2.530 63 N HA -0.046 4.687 4.740 -0.012 0.000 0.273 63 N C -0.936 174.547 175.510 -0.045 0.000 1.173 63 N CA 0.545 53.585 53.050 -0.016 0.000 0.967 63 N CB 1.056 39.519 38.487 -0.040 0.000 1.109 63 N HN 0.338 8.732 8.380 0.022 0.000 0.453 64 L N 4.575 125.738 121.223 -0.100 0.000 2.476 64 L HA 0.321 4.591 4.340 -0.118 0.000 0.269 64 L C -2.005 174.742 176.870 -0.206 0.000 0.965 64 L CA -0.204 54.538 54.840 -0.164 0.000 0.845 64 L CB 3.688 45.595 42.059 -0.254 0.000 1.259 64 L HN 0.567 8.730 8.230 -0.111 0.000 0.403 65 S N 3.444 119.050 115.700 -0.157 0.000 2.448 65 S HA 0.348 4.730 4.470 -0.147 0.000 0.320 65 S C -0.947 173.532 174.600 -0.202 0.000 1.071 65 S CA -0.043 58.069 58.200 -0.148 0.000 1.113 65 S CB 0.609 63.761 63.200 -0.080 0.000 0.972 65 S HN 0.119 8.354 8.310 -0.125 0.000 0.465 66 L N 5.565 126.600 121.223 -0.313 0.000 2.341 66 L HA 0.412 4.599 4.340 -0.255 0.000 0.267 66 L C -1.455 174.982 176.870 -0.721 0.000 1.009 66 L CA -0.743 53.858 54.840 -0.399 0.000 0.819 66 L CB 3.691 45.560 42.059 -0.317 0.000 1.323 66 L HN 0.114 8.150 8.230 -0.323 0.000 0.425 67 Q N -0.380 119.096 119.800 -0.539 0.000 2.425 67 Q HA 0.314 4.265 4.340 -0.797 -0.090 0.254 67 Q C -1.260 174.479 176.000 -0.435 0.000 1.032 67 Q CA -1.213 54.255 55.803 -0.559 0.000 0.798 67 Q CB 0.670 29.277 28.738 -0.219 0.000 1.210 67 Q HN 0.162 8.245 8.270 -0.312 0.000 0.491 68 F N 2.244 122.104 119.950 -0.150 0.000 2.427 68 F HA 0.322 4.908 4.527 0.098 0.000 0.346 68 F C -2.224 173.381 175.800 -0.325 0.000 1.120 68 F CA -1.969 55.991 58.000 -0.066 0.000 1.033 68 F CB 1.215 40.252 39.000 0.062 0.000 1.126 68 F HN 0.128 7.554 8.300 -1.457 0.000 0.462 69 F N -0.431 119.593 119.950 0.123 0.000 2.693 69 F HA 0.239 4.663 4.527 -0.172 0.000 0.309 69 F C -2.572 172.771 175.800 -0.763 0.000 1.129 69 F CA -3.262 54.616 58.000 -0.203 0.000 0.948 69 F CB 3.674 42.606 39.000 -0.113 0.000 1.315 69 F HN -0.106 8.342 8.300 0.247 0.000 0.447 70 P HA 0.034 3.409 4.420 -1.741 0.000 0.260 70 P C -0.159 176.662 177.300 -0.799 0.000 1.207 70 P CA -0.037 62.314 63.100 -1.248 0.000 0.780 70 P CB 0.089 30.782 31.700 -1.678 0.000 0.789 71 A N 5.740 128.044 122.820 -0.860 0.000 2.076 71 A HA -0.225 3.997 4.320 -0.164 0.000 0.220 71 A C 0.731 178.281 177.584 -0.056 0.000 1.160 71 A CA 2.191 54.085 52.037 -0.239 0.000 0.653 71 A CB -0.334 18.677 19.000 0.018 0.000 0.801 71 A HN 0.306 7.437 8.150 -1.700 0.000 0.455 72 S N -4.204 111.473 115.700 -0.039 0.000 2.685 72 S HA 0.045 4.575 4.470 0.101 0.000 0.240 72 S C -0.681 174.125 174.600 0.343 0.000 0.967 72 S CA 0.413 58.690 58.200 0.129 0.000 1.009 72 S CB -0.146 63.140 63.200 0.144 0.000 0.776 72 S HN 0.111 8.262 8.310 -0.179 0.052 0.467 73 W N 0.986 122.233 121.300 -0.090 0.000 2.632 73 W HA 0.184 4.796 4.660 -0.080 0.000 0.328 73 W C -0.386 176.079 176.519 -0.090 0.000 1.044 73 W CA -0.889 56.397 57.345 -0.099 0.000 1.225 73 W CB 0.707 30.079 29.460 -0.146 0.000 1.396 73 W HN -0.382 7.799 8.180 0.177 0.106 0.499 74 Q N 1.710 121.547 119.800 0.061 0.000 2.302 74 Q HA -0.040 4.317 4.340 0.029 0.000 0.202 74 Q C 0.395 176.385 176.000 -0.016 0.000 0.936 74 Q CA 0.863 56.669 55.803 0.006 0.000 0.886 74 Q CB 0.679 29.394 28.738 -0.037 0.000 0.986 74 Q HN 0.263 8.515 8.270 -0.029 0.000 0.487 75 G N -0.729 108.038 108.800 -0.054 0.000 2.348 75 G HA2 -0.069 3.847 3.960 -0.073 0.000 0.196 75 G HA3 -0.069 3.849 3.960 -0.070 0.000 0.196 75 G C -1.641 173.166 174.900 -0.156 0.000 2.862 75 G CA -0.450 44.599 45.100 -0.084 0.000 0.802 75 G HN -0.654 7.583 8.290 -0.089 0.000 0.500 76 E N 2.200 122.287 120.200 -0.188 0.000 2.947 76 E HA 0.187 4.389 4.350 -0.246 0.000 0.229 76 E C -0.030 176.477 176.600 -0.155 0.000 1.158 76 E CA -0.953 55.293 56.400 -0.256 0.000 1.441 76 E CB 0.198 29.547 29.700 -0.584 0.000 1.414 76 E HN 0.279 8.570 8.360 -0.115 0.000 0.432 77 Q N -1.418 118.305 119.800 -0.128 0.000 2.096 77 Q HA -0.326 3.959 4.340 -0.092 0.000 0.204 77 Q C 0.916 176.901 176.000 -0.025 0.000 0.982 77 Q CA 2.242 58.003 55.803 -0.071 0.000 0.850 77 Q CB -0.041 28.674 28.738 -0.038 0.000 0.901 77 Q HN -0.062 8.076 8.270 -0.124 0.058 0.422 78 R N -2.070 118.403 120.500 -0.045 0.000 2.094 78 R HA -0.246 4.086 4.340 -0.013 0.000 0.239 78 R C 0.375 176.669 176.300 -0.011 0.000 1.137 78 R CA 1.138 57.221 56.100 -0.029 0.000 0.943 78 R CB -0.737 29.533 30.300 -0.050 0.000 0.850 78 R HN 0.242 8.463 8.270 -0.069 0.008 0.433 79 Q N -2.437 117.346 119.800 -0.028 0.000 2.317 79 Q HA 0.196 4.548 4.340 0.020 0.000 0.229 79 Q C -0.961 175.103 176.000 0.106 0.000 0.984 79 Q CA -0.573 55.239 55.803 0.014 0.000 0.911 79 Q CB 1.040 29.752 28.738 -0.044 0.000 1.217 79 Q HN -0.168 8.057 8.270 -0.075 0.000 0.501 80 T N 0.934 115.578 114.554 0.149 0.000 2.910 80 T HA 0.149 4.630 4.350 0.218 0.000 0.293 80 T C -1.099 173.798 174.700 0.328 0.000 1.015 80 T CA -3.176 59.051 62.100 0.210 0.000 1.094 80 T CB 0.754 69.711 68.868 0.148 0.000 0.968 80 T HN 0.034 8.344 8.240 0.117 0.000 0.521 81 P HA -0.038 4.588 4.420 0.343 0.000 0.272 81 P C -1.793 175.618 177.300 0.185 0.000 1.239 81 P CA -0.070 63.250 63.100 0.368 0.000 0.807 81 P CB 0.516 32.471 31.700 0.424 0.000 0.951 82 S N -2.002 113.675 115.700 -0.038 0.000 2.664 82 S HA 0.168 4.706 4.470 0.113 0.000 0.304 82 S C -0.064 174.547 174.600 0.018 0.000 1.099 82 S CA -1.506 56.697 58.200 0.004 0.000 1.003 82 S CB 2.199 65.351 63.200 -0.080 0.000 1.092 82 S HN -0.261 7.917 8.310 -0.219 0.000 0.525 83 R N 0.402 120.934 120.500 0.053 0.000 2.328 83 R HA -0.009 4.578 4.340 0.061 -0.210 0.206 83 R C 0.396 176.737 176.300 0.067 0.000 0.990 83 R CA 1.002 57.139 56.100 0.062 0.000 1.085 83 R CB -0.396 29.943 30.300 0.066 0.000 0.998 83 R HN 0.544 8.856 8.270 0.070 0.000 0.484 84 E N -1.820 118.426 120.200 0.076 0.000 2.072 84 E HA -0.174 4.237 4.350 0.101 0.000 0.190 84 E C 0.294 177.058 176.600 0.273 0.000 0.982 84 E CA 2.456 58.949 56.400 0.154 0.000 0.803 84 E CB 0.194 29.977 29.700 0.139 0.000 0.755 84 E HN 0.142 8.402 8.360 0.027 0.115 0.453 85 Y N -5.256 115.003 120.300 -0.068 0.000 2.609 85 Y HA 0.105 4.646 4.550 -0.015 0.000 0.281 85 Y C -0.495 175.372 175.900 -0.055 0.000 1.132 85 Y CA 0.400 58.483 58.100 -0.029 0.000 1.264 85 Y CB 2.495 40.962 38.460 0.012 0.000 1.325 85 Y HN -0.753 7.675 8.280 0.246 0.000 0.514 86 V N -4.428 115.543 119.914 0.096 0.000 2.326 86 V HA 0.433 4.494 4.120 -0.099 0.000 0.281 86 V C -1.552 174.554 176.094 0.020 0.000 1.015 86 V CA -1.544 60.737 62.300 -0.031 0.000 0.823 86 V CB 0.283 32.049 31.823 -0.095 0.000 1.009 86 V HN -0.584 7.681 8.190 0.124 0.000 0.436 87 D N 7.248 127.682 120.400 0.057 0.000 2.217 87 D HA 0.303 4.980 4.640 0.062 0.000 0.243 87 D C -1.734 174.599 176.300 0.055 0.000 1.054 87 D CA -1.303 52.748 54.000 0.085 0.000 0.838 87 D CB 2.974 43.864 40.800 0.151 0.000 1.162 87 D HN -0.277 8.141 8.370 0.079 0.000 0.472 88 L N 1.736 122.972 121.223 0.021 0.000 2.537 88 L HA 0.150 4.467 4.340 -0.039 0.000 0.224 88 L C -0.264 176.596 176.870 -0.016 0.000 1.065 88 L CA 0.057 54.886 54.840 -0.019 0.000 0.860 88 L CB 0.923 42.961 42.059 -0.036 0.000 1.086 88 L HN 0.325 8.574 8.230 0.031 0.000 0.482 89 E N -1.381 118.826 120.200 0.012 0.000 2.263 89 E HA 0.052 4.396 4.350 -0.011 0.000 0.268 89 E C -1.609 175.013 176.600 0.036 0.000 0.884 89 E CA -0.382 56.023 56.400 0.010 0.000 0.766 89 E CB 1.474 31.178 29.700 0.007 0.000 1.196 89 E HN -0.733 7.679 8.360 0.029 -0.034 0.416 90 R N 1.059 121.580 120.500 0.035 0.000 2.305 90 R HA -0.001 4.363 4.340 0.041 0.000 0.040 90 R C -0.372 175.956 176.300 0.046 0.000 0.818 90 R CA 0.638 56.772 56.100 0.056 0.000 3.145 90 R CB -0.101 30.261 30.300 0.103 0.000 1.118 90 R HN 0.286 8.563 8.270 0.011 0.000 0.538 91 E N 2.048 122.272 120.200 0.040 0.000 3.536 91 E HA 0.071 4.433 4.350 0.019 0.000 0.381 91 E C -1.174 175.399 176.600 -0.045 0.000 0.471 91 E CA -0.656 55.748 56.400 0.008 0.000 2.090 91 E CB 1.071 30.789 29.700 0.031 0.000 2.208 91 E HN 0.084 8.463 8.360 0.033 0.000 0.475 92 A N -0.569 122.192 122.820 -0.098 0.000 2.171 92 A HA 0.229 4.505 4.320 -0.074 0.000 0.303 92 A C -1.817 175.688 177.584 -0.130 0.000 1.009 92 A CA 0.721 52.704 52.037 -0.091 0.000 1.015 92 A CB 0.424 19.388 19.000 -0.060 0.000 1.372 92 A HN 0.210 8.272 8.150 -0.146 0.000 0.355 93 G N 2.000 110.726 108.800 -0.122 0.000 3.736 93 G HA2 -0.197 3.759 3.960 -0.008 0.000 0.196 93 G HA3 -0.197 3.652 3.960 -0.186 0.000 0.196 93 G C -1.766 173.068 174.900 -0.109 0.000 1.811 93 G CA 0.257 45.291 45.100 -0.110 0.000 1.175 93 G HN 0.291 8.520 8.290 -0.102 0.000 0.429 94 K N -1.022 119.212 120.400 -0.277 0.000 2.372 94 K HA 0.498 4.799 4.320 -0.032 0.000 0.251 94 K C -1.849 174.564 176.600 -0.312 0.000 1.055 94 K CA -1.201 54.966 56.287 -0.201 0.000 0.879 94 K CB 3.305 35.691 32.500 -0.190 0.000 1.384 94 K HN -0.489 7.516 8.250 -0.408 0.000 0.465 95 V N 1.014 120.863 119.914 -0.108 0.000 2.604 95 V HA 0.393 4.265 4.120 -0.413 0.000 0.305 95 V C -2.382 173.728 176.094 0.027 0.000 1.043 95 V CA -1.477 60.734 62.300 -0.149 0.000 0.888 95 V CB 2.863 34.701 31.823 0.025 0.000 0.995 95 V HN 0.068 8.328 8.190 0.116 0.000 0.429 96 Y N 4.596 125.007 120.300 0.185 0.000 2.485 96 Y HA 1.010 5.911 4.550 0.264 -0.192 0.345 96 Y C -1.654 174.261 175.900 0.025 0.000 0.998 96 Y CA -4.346 53.865 58.100 0.185 0.000 1.059 96 Y CB 2.211 40.801 38.460 0.217 0.000 1.234 96 Y HN -0.216 8.029 8.280 -0.059 0.000 0.461 97 L N -7.032 114.288 121.223 0.161 0.000 2.403 97 L HA 1.089 5.589 4.340 -0.049 -0.189 0.253 97 L C -1.573 175.310 176.870 0.021 0.000 1.045 97 L CA -1.798 52.976 54.840 -0.109 0.000 0.845 97 L CB 3.852 45.452 42.059 -0.766 0.000 1.447 97 L HN 0.434 8.821 8.230 0.261 0.000 0.411 98 K N 0.223 120.643 120.400 0.033 0.000 2.507 98 K HA 0.683 5.377 4.320 0.244 -0.228 0.252 98 K C -1.971 174.846 176.600 0.361 0.000 0.943 98 K CA -1.379 54.986 56.287 0.131 0.000 0.808 98 K CB 3.504 35.904 32.500 -0.166 0.000 1.142 98 K HN 0.505 8.635 8.250 -0.005 0.118 0.426 99 A N 5.716 128.845 122.820 0.515 0.000 2.371 99 A HA 0.579 5.219 4.320 0.534 0.000 0.311 99 A C -3.495 174.271 177.584 0.304 0.000 1.068 99 A CA -3.230 49.094 52.037 0.479 0.000 0.744 99 A CB 2.605 21.854 19.000 0.416 0.000 1.239 99 A HN 0.564 9.036 8.150 0.537 0.000 0.435 100 P HA 0.366 5.013 4.420 0.154 -0.135 0.297 100 P C -1.549 175.828 177.300 0.128 0.000 1.342 100 P CA -0.906 62.300 63.100 0.178 0.000 0.801 100 P CB 0.388 32.203 31.700 0.192 0.000 0.920 101 M N 2.834 122.506 119.600 0.121 0.000 2.796 101 M HA 0.370 4.891 4.480 0.069 0.000 0.303 101 M C -1.593 174.764 176.300 0.095 0.000 1.240 101 M CA -1.070 54.284 55.300 0.091 0.000 0.831 101 M CB 5.127 37.779 32.600 0.085 0.000 1.750 101 M HN 0.746 9.015 8.290 0.139 0.104 0.484 102 I N 0.916 121.533 120.570 0.079 0.000 2.359 102 I HA 0.355 4.593 4.170 0.115 0.000 0.284 102 I C -1.000 175.173 176.117 0.093 0.000 1.018 102 I CA -1.390 59.965 61.300 0.092 0.000 1.173 102 I CB -1.052 36.989 38.000 0.069 0.000 1.326 102 I HN 0.116 8.362 8.210 0.059 0.000 0.462 103 L N 7.242 128.550 121.223 0.142 0.000 2.334 103 L HA 0.218 4.580 4.340 0.036 0.000 0.272 103 L C -0.874 176.107 176.870 0.185 0.000 1.020 103 L CA -1.708 53.190 54.840 0.097 0.000 0.812 103 L CB 3.630 45.687 42.059 -0.003 0.000 1.264 103 L HN 0.361 8.711 8.230 0.199 0.000 0.439 104 N N 2.323 121.089 118.700 0.109 0.000 3.044 104 N HA -0.303 4.500 4.740 0.105 0.000 0.308 104 N C 0.599 176.268 175.510 0.266 0.000 1.097 104 N CA 1.095 54.257 53.050 0.186 0.000 0.828 104 N CB -0.730 37.907 38.487 0.250 0.000 0.968 104 N HN 0.402 8.784 8.380 0.003 0.000 0.623 105 G N -2.322 106.582 108.800 0.174 0.000 2.424 105 G HA2 -0.387 3.659 3.960 0.124 0.000 0.294 105 G HA3 -0.387 3.759 3.960 0.130 -0.108 0.294 105 G C -1.572 173.450 174.900 0.204 0.000 0.939 105 G CA 0.817 46.011 45.100 0.156 0.000 1.143 105 G HN 0.311 8.678 8.290 0.128 0.000 0.507 106 V N -2.634 117.436 119.914 0.260 0.000 2.950 106 V HA 0.254 4.531 4.120 0.262 0.000 0.295 106 V C -1.925 174.346 176.094 0.295 0.000 1.297 106 V CA -1.023 61.469 62.300 0.319 0.000 0.962 106 V CB 4.484 36.570 31.823 0.438 0.000 1.081 106 V HN 0.034 8.370 8.190 0.243 0.000 0.432 107 C N 7.334 126.752 119.300 0.196 0.000 2.555 107 C HA 0.127 4.647 4.460 0.100 0.000 0.385 107 C C -0.400 174.638 174.990 0.080 0.000 1.296 107 C CA -0.311 58.752 59.018 0.074 0.000 1.757 107 C CB -0.837 26.859 27.740 -0.073 0.000 2.445 107 C HN 0.571 8.916 8.230 0.192 0.000 0.571 108 V N 4.649 124.656 119.914 0.155 0.000 2.815 108 V HA 0.491 4.716 4.120 0.175 0.000 0.314 108 V C -2.025 174.156 176.094 0.145 0.000 1.064 108 V CA -2.630 59.792 62.300 0.202 0.000 0.952 108 V CB 3.413 35.433 31.823 0.329 0.000 1.020 108 V HN 0.722 9.004 8.190 0.153 0.000 0.439 109 I N 0.035 120.694 120.570 0.149 0.000 2.468 109 I HA 0.679 5.163 4.170 0.181 -0.206 0.285 109 I C -1.134 175.115 176.117 0.220 0.000 1.039 109 I CA -2.414 58.976 61.300 0.150 0.000 1.074 109 I CB 1.270 39.292 38.000 0.036 0.000 1.228 109 I HN 0.353 8.567 8.210 0.167 0.096 0.436 110 W N 9.738 131.107 121.300 0.114 0.000 2.338 110 W HA 0.198 5.078 4.660 0.129 -0.143 0.307 110 W C -2.183 174.418 176.519 0.138 0.000 1.167 110 W CA -0.908 56.518 57.345 0.135 0.000 1.208 110 W CB 2.682 32.230 29.460 0.148 0.000 1.228 110 W HN 0.516 8.959 8.180 0.438 0.000 0.499 111 K N 8.735 128.878 120.400 -0.429 0.000 2.427 111 K HA 1.152 5.741 4.320 0.018 -0.258 0.252 111 K C -2.000 174.051 176.600 -0.914 0.000 0.931 111 K CA -2.241 53.820 56.287 -0.378 0.000 0.793 111 K CB 4.283 36.665 32.500 -0.198 0.000 1.211 111 K HN 0.755 8.555 8.250 -0.750 0.000 0.426 112 G N 3.160 111.680 108.800 -0.468 0.000 2.387 112 G HA2 0.424 4.260 3.960 -0.257 0.000 0.294 112 G HA3 0.424 4.008 3.960 -0.672 -0.027 0.294 112 G C -2.996 172.038 174.900 0.222 0.000 1.509 112 G CA 0.676 45.583 45.100 -0.321 0.000 0.806 112 G HN -0.028 8.248 8.290 -0.024 0.000 0.546 113 W N -3.160 118.249 121.300 0.182 0.000 2.706 113 W HA 1.005 5.904 4.660 0.181 -0.131 0.346 113 W C -2.335 174.220 176.519 0.061 0.000 1.071 113 W CA -3.342 54.087 57.345 0.139 0.000 1.206 113 W CB 3.113 32.581 29.460 0.013 0.000 1.413 113 W HN 0.653 8.567 8.180 -0.444 0.000 0.542 114 I N -0.988 119.804 120.570 0.371 0.000 2.545 114 I HA 0.330 4.486 4.170 -0.023 0.000 0.292 114 I C -1.530 174.723 176.117 0.227 0.000 1.040 114 I CA -2.765 58.573 61.300 0.062 0.000 1.068 114 I CB 2.789 40.429 38.000 -0.600 0.000 1.251 114 I HN 0.604 9.069 8.210 0.424 0.000 0.424 115 D N 3.603 124.150 120.400 0.245 0.000 2.256 115 D HA 0.126 4.913 4.640 0.244 0.000 0.250 115 D C 0.275 176.639 176.300 0.106 0.000 1.093 115 D CA -0.530 53.623 54.000 0.254 0.000 0.882 115 D CB 1.931 42.935 40.800 0.340 0.000 1.185 115 D HN -0.044 8.316 8.370 0.183 0.120 0.437 116 L N 1.317 122.595 121.223 0.093 0.000 2.675 116 L HA -0.017 4.308 4.340 -0.025 0.000 0.239 116 L C 0.201 176.925 176.870 -0.244 0.000 1.151 116 L CA 0.964 55.752 54.840 -0.086 0.000 0.905 116 L CB -0.927 41.042 42.059 -0.150 0.000 1.057 116 L HN 0.560 8.875 8.230 0.142 0.000 0.435 117 H N -1.564 117.519 119.070 0.023 0.000 2.317 117 H HA 0.253 4.833 4.556 0.040 0.000 0.291 117 H C 0.795 176.170 175.328 0.077 0.000 0.999 117 H CA 1.723 57.796 56.048 0.041 0.000 1.336 117 H CB 1.637 31.419 29.762 0.034 0.000 1.485 117 H HN -0.275 8.324 8.280 0.290 -0.145 0.597 118 R N -2.692 117.953 120.500 0.241 0.000 2.276 118 R HA 0.085 4.550 4.340 0.208 0.000 0.196 118 R C 0.463 176.889 176.300 0.211 0.000 0.961 118 R CA -0.292 55.922 56.100 0.190 0.000 1.024 118 R CB 0.855 31.222 30.300 0.111 0.000 0.940 118 R HN 0.297 9.351 8.270 0.273 -0.621 0.480 119 L N -3.828 117.444 121.223 0.081 0.000 3.898 119 L HA -0.444 3.861 4.340 -0.324 -0.160 0.407 119 L C -2.625 174.206 176.870 -0.066 0.000 1.207 119 L CA 0.657 55.429 54.840 -0.113 0.000 0.931 119 L CB -2.030 39.959 42.059 -0.115 0.000 2.014 119 L HN -0.256 8.133 8.230 0.081 -0.110 0.858 120 D N -4.342 116.048 120.400 -0.017 0.000 2.732 120 D HA 0.306 4.892 4.640 -0.090 0.000 0.229 120 D C -0.825 175.413 176.300 -0.103 0.000 1.152 120 D CA -0.465 53.502 54.000 -0.055 0.000 0.854 120 D CB 3.810 44.598 40.800 -0.020 0.000 1.590 120 D HN 0.130 9.028 8.370 0.041 -0.503 0.468 121 G N -0.408 108.156 108.800 -0.393 0.000 2.899 121 G HA2 0.609 3.918 3.960 -1.086 0.000 0.137 121 G HA3 0.609 3.812 3.960 -1.654 -0.235 0.137 121 G C -2.186 171.981 174.900 -1.222 0.000 1.198 121 G CA 0.727 45.092 45.100 -1.225 0.000 1.126 121 G HN 0.153 8.245 8.290 -0.330 0.000 0.589 122 M N 0.393 118.979 119.600 -1.691 0.000 2.386 122 M HA 0.483 4.762 4.480 -0.615 -0.167 0.293 122 M C -1.897 174.005 176.300 -0.663 0.000 1.120 122 M CA -0.475 54.280 55.300 -0.909 0.000 0.909 122 M CB 4.782 37.005 32.600 -0.628 0.000 1.661 122 M HN -0.022 6.728 8.290 -2.567 0.000 0.452 123 G N 0.222 108.757 108.800 -0.441 0.000 2.816 123 G HA2 0.930 4.579 3.960 -0.727 0.000 0.288 123 G HA3 0.930 4.707 3.960 -0.304 0.000 0.288 123 G C -2.829 171.817 174.900 -0.422 0.000 1.334 123 G CA -1.757 43.036 45.100 -0.511 0.000 0.978 123 G HN 0.425 8.463 8.290 -0.419 0.000 0.493 124 C N -4.258 114.674 119.300 -0.614 0.000 3.268 124 C HA 0.746 5.339 4.460 -0.044 -0.159 0.374 124 C C -2.083 172.714 174.990 -0.321 0.000 1.126 124 C CA -1.471 57.379 59.018 -0.280 0.000 1.162 124 C CB 2.753 30.379 27.740 -0.191 0.000 1.503 124 C HN 0.319 7.793 8.230 -1.259 0.000 0.538 125 L N 1.390 122.580 121.223 -0.054 0.000 2.379 125 L HA 0.415 4.906 4.340 0.045 -0.124 0.269 125 L C -0.315 176.690 176.870 0.225 0.000 1.084 125 L CA -0.729 54.168 54.840 0.095 0.000 0.802 125 L CB 1.737 43.907 42.059 0.186 0.000 1.175 125 L HN -0.020 8.221 8.230 0.017 0.000 0.448 126 E N -0.791 119.572 120.200 0.272 0.000 2.313 126 E HA 0.234 4.836 4.350 0.420 0.000 0.280 126 E C -1.732 174.896 176.600 0.047 0.000 0.898 126 E CA -1.405 55.133 56.400 0.231 0.000 0.803 126 E CB 3.955 33.697 29.700 0.070 0.000 1.286 126 E HN 0.038 8.457 8.360 0.242 0.086 0.401 127 F N 7.031 126.615 119.950 -0.610 0.000 2.443 127 F HA 0.187 4.588 4.527 -0.432 -0.134 0.353 127 F C -0.829 174.702 175.800 -0.449 0.000 1.101 127 F CA -0.127 57.356 58.000 -0.863 0.000 1.226 127 F CB 1.349 39.034 39.000 -2.191 0.000 1.140 127 F HN 0.238 8.207 8.300 -0.552 0.000 0.557 128 D N 7.736 127.469 120.400 -1.112 0.000 2.393 128 D HA 0.104 4.406 4.640 -0.563 0.000 0.232 128 D C 0.001 175.545 176.300 -1.259 0.000 1.192 128 D CA -0.264 53.216 54.000 -0.866 0.000 0.882 128 D CB 1.110 41.641 40.800 -0.450 0.000 1.038 128 D HN -0.017 7.817 8.370 -0.892 0.000 0.499 129 E N 5.396 125.107 120.200 -0.815 0.000 2.418 129 E HA -0.281 3.847 4.350 -0.370 0.000 0.197 129 E C 0.163 176.646 176.600 -0.195 0.000 1.026 129 E CA 2.797 58.991 56.400 -0.343 0.000 0.862 129 E CB 0.206 29.934 29.700 0.047 0.000 0.799 129 E HN 0.143 8.190 8.360 -0.523 0.000 0.518 130 E N -1.633 118.438 120.200 -0.215 0.000 2.042 130 E HA -0.137 4.170 4.350 -0.072 0.000 0.189 130 E C 1.873 178.407 176.600 -0.109 0.000 0.974 130 E CA 2.445 58.776 56.400 -0.116 0.000 0.806 130 E CB -0.135 29.511 29.700 -0.090 0.000 0.769 130 E HN -0.068 8.065 8.360 -0.283 0.057 0.451 131 R N -0.737 119.671 120.500 -0.153 0.000 2.115 131 R HA -0.178 4.127 4.340 -0.058 0.000 0.226 131 R C 1.822 178.064 176.300 -0.096 0.000 1.100 131 R CA 2.431 58.469 56.100 -0.104 0.000 0.980 131 R CB -0.106 30.134 30.300 -0.100 0.000 0.875 131 R HN -0.495 7.883 8.270 -0.211 -0.235 0.445 132 A N -2.618 120.096 122.820 -0.176 0.000 2.067 132 A HA -0.095 4.280 4.320 -0.007 -0.058 0.219 132 A C 0.867 178.466 177.584 0.025 0.000 1.158 132 A CA 2.484 54.486 52.037 -0.057 0.000 0.661 132 A CB -0.295 18.673 19.000 -0.053 0.000 0.801 132 A HN -0.257 7.681 8.150 -0.322 0.018 0.452 133 Q N -4.650 115.148 119.800 -0.003 0.000 2.376 133 Q HA -0.192 4.173 4.340 0.042 0.000 0.206 133 Q C 1.746 177.754 176.000 0.012 0.000 0.921 133 Q CA 1.999 57.814 55.803 0.020 0.000 0.911 133 Q CB -0.208 28.539 28.738 0.015 0.000 1.032 133 Q HN -0.644 7.442 8.270 -0.049 0.155 0.510 134 Q N 0.338 120.137 119.800 -0.001 0.000 2.123 134 Q HA -0.286 4.058 4.340 0.007 0.000 0.199 134 Q C 2.191 178.199 176.000 0.012 0.000 0.966 134 Q CA 3.158 58.963 55.803 0.004 0.000 0.845 134 Q CB -0.197 28.540 28.738 -0.002 0.000 0.907 134 Q HN -0.543 7.601 8.270 -0.016 0.116 0.439 135 E N -0.707 119.503 120.200 0.016 0.000 2.130 135 E HA -0.415 3.948 4.350 0.023 0.000 0.196 135 E C 2.175 178.791 176.600 0.027 0.000 0.998 135 E CA 3.265 59.680 56.400 0.025 0.000 0.806 135 E CB -1.104 28.617 29.700 0.036 0.000 0.738 135 E HN -0.262 8.104 8.360 0.010 0.000 0.459 136 D N -0.979 119.437 120.400 0.028 0.000 2.144 136 D HA -0.226 4.430 4.640 0.028 0.000 0.200 136 D C 1.233 177.545 176.300 0.020 0.000 0.978 136 D CA 3.110 57.126 54.000 0.026 0.000 0.833 136 D CB -0.148 40.669 40.800 0.029 0.000 0.961 136 D HN 0.024 8.393 8.370 0.029 0.018 0.470 137 A N -0.825 122.006 122.820 0.018 0.000 1.855 137 A HA -0.197 4.131 4.320 0.014 0.000 0.215 137 A C 2.823 180.415 177.584 0.014 0.000 1.191 137 A CA 2.721 54.767 52.037 0.015 0.000 0.613 137 A CB -0.171 18.836 19.000 0.012 0.000 0.829 137 A HN -0.907 7.143 8.150 0.018 0.111 0.442 138 L N -3.198 118.034 121.223 0.015 0.000 2.131 138 L HA -0.321 4.027 4.340 0.013 0.000 0.210 138 L C 1.307 178.187 176.870 0.016 0.000 1.092 138 L CA 2.328 57.177 54.840 0.015 0.000 0.759 138 L CB -0.448 41.620 42.059 0.016 0.000 0.903 138 L HN 0.607 8.731 8.230 0.015 0.115 0.435 139 A N -5.378 117.453 122.820 0.018 0.000 2.125 139 A HA -0.176 4.155 4.320 0.018 0.000 0.219 139 A C -0.324 177.270 177.584 0.016 0.000 1.156 139 A CA 1.113 53.161 52.037 0.019 0.000 0.671 139 A CB 0.412 19.425 19.000 0.022 0.000 0.794 139 A HN -0.335 7.703 8.150 0.019 0.123 0.459 140 Q N -1.577 118.232 119.800 0.015 0.000 2.394 140 Q HA 0.181 4.528 4.340 0.012 0.000 0.261 140 Q C -1.847 174.160 176.000 0.011 0.000 1.023 140 Q CA -1.066 54.745 55.803 0.013 0.000 0.720 140 Q CB 0.781 29.527 28.738 0.013 0.000 1.241 140 Q HN -0.465 7.627 8.270 0.015 0.187 0.483 141 Q N 0.000 119.806 119.800 0.011 0.000 2.315 141 Q HA 0.000 4.346 4.340 0.009 0.000 0.214 141 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 141 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 141 Q HN 0.000 8.276 8.270 0.011 0.000 0.481