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 1puq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKLQIAVGI IRNENNEIFI TRRAADAHMA NKLEFPGGKI EMGETPEQAV DATA SEQUENCE VRELQEEVGI TPQHFSLFEK LEYEFPDRHI TLWFWLVERW EGEPWGKEGQ DATA SEQUENCE PGEWMSLVGL NADDFPPANE PVIAKLKRL 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 4.500 4.480 0.033 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 K N 3.915 124.344 120.400 0.048 0.000 2.292 2 K HA 0.184 4.521 4.320 0.029 0.000 0.270 2 K C -1.722 174.925 176.600 0.078 0.000 1.062 2 K CA -0.107 56.209 56.287 0.048 0.000 0.916 2 K CB 0.023 32.552 32.500 0.048 0.000 1.166 2 K HN 0.327 8.614 8.250 0.062 0.000 0.458 3 K N 2.710 123.138 120.400 0.046 0.000 2.464 3 K HA 0.519 5.109 4.320 0.150 -0.180 0.253 3 K C -1.289 175.323 176.600 0.020 0.000 0.933 3 K CA -1.360 54.962 56.287 0.058 0.000 0.801 3 K CB 2.629 35.099 32.500 -0.049 0.000 1.271 3 K HN -0.074 8.187 8.250 0.019 0.000 0.430 4 L N -2.492 118.751 121.223 0.032 0.000 2.493 4 L HA 0.554 4.887 4.340 -0.012 0.000 0.265 4 L C -2.038 174.835 176.870 0.006 0.000 0.954 4 L CA -0.068 54.774 54.840 0.003 0.000 0.844 4 L CB 3.682 45.740 42.059 -0.002 0.000 1.302 4 L HN 1.037 9.199 8.230 0.073 0.112 0.405 5 Q N 0.988 120.775 119.800 -0.021 0.000 2.226 5 Q HA 0.283 4.733 4.340 0.010 -0.104 0.256 5 Q C -0.849 175.133 176.000 -0.030 0.000 0.962 5 Q CA -0.704 55.077 55.803 -0.036 0.000 0.887 5 Q CB 2.818 31.484 28.738 -0.119 0.000 1.282 5 Q HN 0.216 8.465 8.270 -0.036 0.000 0.449 6 I N -0.593 119.981 120.570 0.007 0.000 2.610 6 I HA 0.143 4.317 4.170 0.008 0.000 0.289 6 I C -2.635 173.551 176.117 0.115 0.000 1.163 6 I CA -0.470 60.867 61.300 0.060 0.000 1.044 6 I CB 3.701 41.787 38.000 0.143 0.000 1.251 6 I HN 0.870 9.012 8.210 0.029 0.085 0.424 7 A N 7.266 130.110 122.820 0.040 0.000 2.330 7 A HA 0.814 5.511 4.320 0.372 -0.154 0.313 7 A C -2.207 175.392 177.584 0.024 0.000 1.124 7 A CA -1.741 50.352 52.037 0.095 0.000 0.774 7 A CB 2.790 21.710 19.000 -0.132 0.000 1.198 7 A HN 0.498 8.637 8.150 -0.019 0.000 0.465 8 V N 0.362 120.338 119.914 0.104 0.000 3.102 8 V HA 1.020 5.239 4.120 -0.079 -0.146 0.312 8 V C -2.280 173.779 176.094 -0.058 0.000 1.135 8 V CA -3.571 58.684 62.300 -0.074 0.000 1.022 8 V CB 4.243 35.935 31.823 -0.219 0.000 1.056 8 V HN 1.083 9.365 8.190 0.344 0.115 0.436 9 G N 1.445 110.184 108.800 -0.102 0.000 2.744 9 G HA2 0.501 4.691 3.960 0.045 0.000 0.286 9 G HA3 0.501 4.510 3.960 0.082 0.000 0.286 9 G C -1.137 173.640 174.900 -0.204 0.000 1.497 9 G CA -0.362 44.710 45.100 -0.047 0.000 1.070 9 G HN -0.237 7.990 8.290 -0.105 0.000 0.539 10 I N 3.955 124.378 120.570 -0.245 0.000 2.483 10 I HA -0.002 4.145 4.170 -0.039 0.000 0.291 10 I C -0.989 175.062 176.117 -0.110 0.000 1.112 10 I CA -1.817 59.398 61.300 -0.142 0.000 1.350 10 I CB -1.617 36.284 38.000 -0.166 0.000 1.419 10 I HN -0.196 7.841 8.210 -0.289 0.000 0.523 11 I N 6.143 126.657 120.570 -0.093 0.000 2.533 11 I HA -0.147 3.943 4.170 -0.134 0.000 0.284 11 I C -0.767 175.546 176.117 0.327 0.000 1.109 11 I CA 0.087 61.368 61.300 -0.032 0.000 1.412 11 I CB 0.223 38.047 38.000 -0.293 0.000 1.396 11 I HN -0.199 7.967 8.210 -0.073 0.000 0.543 12 R N 6.459 127.179 120.500 0.367 0.000 2.221 12 R HA 0.031 4.553 4.340 0.303 0.000 0.327 12 R C -0.783 175.622 176.300 0.174 0.000 1.033 12 R CA -0.494 55.788 56.100 0.302 0.000 0.887 12 R CB 0.845 31.221 30.300 0.128 0.000 1.057 12 R HN 0.343 8.761 8.270 0.247 0.000 0.455 13 N N 4.532 123.186 118.700 -0.077 0.000 2.328 13 N HA -0.067 3.380 4.740 -2.155 0.000 0.277 13 N C 0.459 175.607 175.510 -0.603 0.000 1.286 13 N CA -0.282 52.172 53.050 -0.992 0.000 0.949 13 N CB 1.839 39.857 38.487 -0.782 0.000 1.136 13 N HN 0.722 9.095 8.380 0.196 0.125 0.550 14 E N -0.985 118.798 120.200 -0.695 0.000 2.502 14 E HA -0.071 4.071 4.350 -0.347 0.000 0.194 14 E C -0.954 175.508 176.600 -0.230 0.000 1.062 14 E CA 1.222 57.372 56.400 -0.417 0.000 0.867 14 E CB -0.461 28.972 29.700 -0.445 0.000 0.888 14 E HN 0.312 8.078 8.360 -0.990 0.000 0.510 15 N N 0.011 118.606 118.700 -0.175 0.000 2.646 15 N HA 0.042 4.751 4.740 -0.052 0.000 0.303 15 N C -1.268 174.237 175.510 -0.008 0.000 1.921 15 N CA -0.061 52.956 53.050 -0.055 0.000 0.872 15 N CB 0.034 38.524 38.487 0.005 0.000 1.327 15 N HN -0.370 7.787 8.380 -0.229 0.086 0.492 16 N N -1.587 117.102 118.700 -0.020 0.000 2.661 16 N HA -0.413 4.337 4.740 0.017 0.000 0.249 16 N C -1.952 173.594 175.510 0.059 0.000 1.142 16 N CA 1.635 54.697 53.050 0.020 0.000 0.727 16 N CB -0.961 37.541 38.487 0.026 0.000 1.099 16 N HN 0.041 8.389 8.380 -0.054 0.000 0.558 17 E N -5.492 114.754 120.200 0.077 0.000 2.199 17 E HA 0.335 4.807 4.350 0.141 -0.037 0.269 17 E C -1.415 175.338 176.600 0.254 0.000 0.899 17 E CA -1.973 54.523 56.400 0.161 0.000 0.772 17 E CB 2.265 32.093 29.700 0.214 0.000 1.155 17 E HN -0.676 7.646 8.360 0.027 0.054 0.408 18 I N 1.731 122.464 120.570 0.272 0.000 2.412 18 I HA 0.629 5.286 4.170 0.530 -0.169 0.296 18 I C -0.735 175.601 176.117 0.365 0.000 0.987 18 I CA -1.437 60.073 61.300 0.350 0.000 1.180 18 I CB 3.632 41.744 38.000 0.187 0.000 1.340 18 I HN 0.768 9.099 8.210 0.202 0.000 0.455 19 F N 9.383 129.434 119.950 0.167 0.000 2.413 19 F HA 0.333 5.180 4.527 0.210 -0.194 0.359 19 F C -1.952 173.782 175.800 -0.109 0.000 1.122 19 F CA -1.071 56.927 58.000 -0.003 0.000 1.160 19 F CB 0.656 39.373 39.000 -0.471 0.000 1.146 19 F HN -0.144 8.412 8.300 0.425 0.000 0.514 20 I N 2.786 123.004 120.570 -0.588 0.000 2.689 20 I HA 0.420 4.269 4.170 -0.535 0.000 0.299 20 I C -0.700 174.995 176.117 -0.705 0.000 1.059 20 I CA -2.054 58.895 61.300 -0.586 0.000 1.055 20 I CB 3.462 41.232 38.000 -0.384 0.000 1.243 20 I HN -0.483 7.475 8.210 -0.420 0.000 0.425 21 T N 1.442 115.660 114.554 -0.561 0.000 2.751 21 T HA -0.036 4.108 4.350 -0.442 -0.059 0.290 21 T C -0.855 173.672 174.700 -0.289 0.000 0.919 21 T CA 0.467 62.332 62.100 -0.392 0.000 1.136 21 T CB 0.351 69.077 68.868 -0.238 0.000 0.875 21 T HN 0.210 8.166 8.240 -0.475 0.000 0.532 22 R N 6.792 127.152 120.500 -0.233 0.000 2.483 22 R HA 0.180 4.433 4.340 -0.146 0.000 0.303 22 R C -0.487 175.756 176.300 -0.096 0.000 0.987 22 R CA -0.774 55.233 56.100 -0.156 0.000 0.881 22 R CB 2.157 32.366 30.300 -0.152 0.000 1.177 22 R HN -0.152 7.970 8.270 -0.248 0.000 0.451 23 R N 1.589 122.050 120.500 -0.064 0.000 3.722 23 R HA -0.412 4.187 4.340 -0.018 -0.270 0.284 23 R C -0.910 175.376 176.300 -0.024 0.000 1.165 23 R CA 1.170 57.252 56.100 -0.030 0.000 0.779 23 R CB -2.241 28.048 30.300 -0.018 0.000 1.179 23 R HN 0.593 8.824 8.270 -0.066 0.000 0.491 24 A N -3.719 119.077 122.820 -0.041 0.000 6.319 24 A HA -0.315 4.143 4.320 -0.036 -0.160 0.281 24 A C 0.018 177.592 177.584 -0.017 0.000 2.002 24 A CA 1.137 53.160 52.037 -0.025 0.000 0.752 24 A CB -0.587 18.412 19.000 -0.002 0.000 1.139 24 A HN -0.100 7.968 8.150 -0.063 0.044 0.391 25 A N -1.952 120.869 122.820 0.002 0.000 2.044 25 A HA -0.116 4.201 4.320 -0.004 0.000 0.213 25 A C -0.482 177.102 177.584 -0.000 0.000 1.169 25 A CA 1.030 53.070 52.037 0.004 0.000 0.724 25 A CB 0.453 19.466 19.000 0.022 0.000 0.840 25 A HN 0.080 8.236 8.150 0.010 0.000 0.463 26 D N -5.434 114.968 120.400 0.003 0.000 3.091 26 D HA -0.011 4.626 4.640 -0.006 0.000 0.306 26 D C -1.073 175.229 176.300 0.002 0.000 1.660 26 D CA -0.243 53.755 54.000 -0.002 0.000 0.795 26 D CB -0.244 40.553 40.800 -0.006 0.000 1.331 26 D HN -0.350 8.024 8.370 0.008 0.000 0.490 27 A N 0.263 123.093 122.820 0.017 0.000 2.517 27 A HA 0.098 4.436 4.320 0.031 0.000 0.280 27 A C -0.863 176.774 177.584 0.088 0.000 1.353 27 A CA -0.638 51.423 52.037 0.040 0.000 0.907 27 A CB 1.124 20.148 19.000 0.040 0.000 1.495 27 A HN -0.563 7.596 8.150 0.015 0.000 0.506 28 H N -1.858 117.205 119.070 -0.012 0.000 2.545 28 H HA 0.036 4.585 4.556 -0.011 0.000 0.283 28 H C 0.106 175.426 175.328 -0.014 0.000 0.997 28 H CA 0.941 56.982 56.048 -0.012 0.000 1.269 28 H CB 0.894 30.650 29.762 -0.009 0.000 1.451 28 H HN 0.072 8.448 8.280 0.159 0.000 0.508 29 M N 1.626 121.259 119.600 0.056 0.000 2.982 29 M HA -0.185 4.240 4.480 -0.091 0.000 0.293 29 M C 0.169 176.460 176.300 -0.015 0.000 1.611 29 M CA -0.194 55.089 55.300 -0.028 0.000 1.576 29 M CB -1.123 31.464 32.600 -0.022 0.000 1.555 29 M HN -0.007 8.334 8.290 0.084 0.000 0.485 30 A N 5.025 127.833 122.820 -0.020 0.000 2.119 30 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 30 A C -0.223 177.350 177.584 -0.018 0.000 1.152 30 A CA 2.017 54.050 52.037 -0.007 0.000 0.708 30 A CB 0.019 19.025 19.000 0.009 0.000 0.805 30 A HN -0.080 8.028 8.150 -0.051 0.011 0.460 31 N N -3.737 114.947 118.700 -0.028 0.000 2.378 31 N HA 0.001 4.795 4.740 0.004 -0.051 0.243 31 N C -0.616 174.884 175.510 -0.016 0.000 1.137 31 N CA -0.146 52.895 53.050 -0.015 0.000 0.862 31 N CB -0.408 38.064 38.487 -0.025 0.000 1.116 31 N HN -0.115 8.200 8.380 -0.045 0.038 0.499 32 K N -0.596 119.788 120.400 -0.027 0.000 2.576 32 K HA 0.108 4.411 4.320 -0.029 0.000 0.209 32 K C -1.269 175.295 176.600 -0.059 0.000 1.049 32 K CA -1.919 54.346 56.287 -0.036 0.000 1.140 32 K CB -0.108 32.367 32.500 -0.041 0.000 0.871 32 K HN -0.639 7.490 8.250 -0.030 0.103 0.479 33 L N 1.699 122.895 121.223 -0.045 0.000 2.597 33 L HA -0.078 4.402 4.340 -0.181 -0.249 0.261 33 L C -0.880 175.856 176.870 -0.223 0.000 1.389 33 L CA 0.721 55.486 54.840 -0.126 0.000 1.203 33 L CB -1.510 40.501 42.059 -0.081 0.000 1.401 33 L HN -0.082 8.056 8.230 -0.004 0.090 0.443 34 E N 1.312 121.332 120.200 -0.300 0.000 2.450 34 E HA 0.146 4.141 4.350 -0.593 0.000 0.248 34 E C -1.755 174.444 176.600 -0.669 0.000 0.930 34 E CA -2.098 54.046 56.400 -0.426 0.000 0.854 34 E CB 3.950 33.621 29.700 -0.049 0.000 1.355 34 E HN 0.110 8.295 8.360 -0.235 0.034 0.402 35 F N -4.411 115.492 119.950 -0.078 0.000 2.594 35 F HA 0.359 4.770 4.527 -0.194 0.000 0.335 35 F C -1.725 173.997 175.800 -0.131 0.000 1.058 35 F CA -3.346 54.551 58.000 -0.173 0.000 0.981 35 F CB -0.073 38.742 39.000 -0.308 0.000 1.289 35 F HN -0.134 8.278 8.300 0.185 0.000 0.490 36 P HA 0.082 4.513 4.420 0.018 0.000 0.278 36 P C -0.278 177.016 177.300 -0.009 0.000 1.266 36 P CA -0.541 62.571 63.100 0.020 0.000 0.807 36 P CB 1.038 32.744 31.700 0.010 0.000 1.094 37 G N -2.838 105.942 108.800 -0.032 0.000 2.195 37 G HA2 -0.304 3.667 3.960 -0.096 0.000 0.224 37 G HA3 -0.304 3.679 3.960 -0.092 -0.079 0.224 37 G C -0.096 174.771 174.900 -0.055 0.000 0.990 37 G CA -0.175 44.882 45.100 -0.072 0.000 0.639 37 G HN 0.357 8.713 8.290 -0.029 -0.084 0.514 38 G N -0.917 107.877 108.800 -0.010 0.000 2.630 38 G HA2 -0.133 3.839 3.960 0.021 0.000 0.236 38 G HA3 -0.133 3.843 3.960 0.028 0.000 0.236 38 G C -0.446 174.441 174.900 -0.022 0.000 1.248 38 G CA -0.336 44.768 45.100 0.006 0.000 0.844 38 G HN -0.858 7.362 8.290 0.005 0.074 0.588 39 K N -1.590 118.796 120.400 -0.022 0.000 3.533 39 K HA -0.396 3.908 4.320 -0.028 0.000 0.289 39 K C 1.169 177.732 176.600 -0.063 0.000 1.317 39 K CA 1.599 57.865 56.287 -0.035 0.000 0.967 39 K CB -0.253 32.229 32.500 -0.029 0.000 1.323 39 K HN 0.325 8.571 8.250 -0.008 0.000 0.477 40 I N -4.437 116.080 120.570 -0.089 0.000 2.381 40 I HA -0.468 3.627 4.170 -0.125 0.000 0.255 40 I C 0.797 176.837 176.117 -0.127 0.000 1.140 40 I CA 3.302 64.524 61.300 -0.131 0.000 1.404 40 I CB -0.275 37.610 38.000 -0.192 0.000 1.075 40 I HN -0.525 7.561 8.210 -0.080 0.076 0.433 41 E N -0.088 120.048 120.200 -0.107 0.000 2.055 41 E HA -0.464 3.814 4.350 -0.121 0.000 0.209 41 E C 1.889 178.442 176.600 -0.079 0.000 1.036 41 E CA 2.472 58.815 56.400 -0.095 0.000 0.849 41 E CB -0.844 28.818 29.700 -0.063 0.000 0.767 41 E HN -0.652 7.611 8.360 -0.091 0.042 0.461 42 M N -1.569 117.995 119.600 -0.060 0.000 4.395 42 M HA -0.447 4.010 4.480 -0.039 0.000 0.298 42 M C 1.614 177.884 176.300 -0.049 0.000 0.668 42 M CA 2.426 57.697 55.300 -0.049 0.000 0.899 42 M CB -0.481 32.090 32.600 -0.048 0.000 1.566 42 M HN -0.406 7.851 8.290 -0.056 0.000 0.668 43 G N -4.384 104.382 108.800 -0.056 0.000 5.413 43 G HA2 0.106 4.047 3.960 -0.052 0.000 0.206 43 G HA3 0.106 4.042 3.960 -0.040 0.000 0.206 43 G C -1.623 173.245 174.900 -0.054 0.000 0.794 43 G CA -0.554 44.516 45.100 -0.051 0.000 0.751 43 G HN 0.323 8.575 8.290 -0.064 0.000 0.334 44 E N 0.351 120.508 120.200 -0.072 0.000 2.790 44 E HA 0.287 4.604 4.350 -0.055 0.000 0.256 44 E C -1.119 175.435 176.600 -0.077 0.000 1.246 44 E CA -0.808 55.548 56.400 -0.073 0.000 1.041 44 E CB 1.703 31.348 29.700 -0.091 0.000 1.272 44 E HN -0.520 7.789 8.360 -0.085 0.000 0.603 45 T N -0.590 113.923 114.554 -0.068 0.000 2.929 45 T HA 0.265 4.585 4.350 -0.049 0.000 0.284 45 T C -0.852 173.798 174.700 -0.083 0.000 1.014 45 T CA -2.991 59.078 62.100 -0.051 0.000 1.051 45 T CB 0.101 68.963 68.868 -0.010 0.000 1.028 45 T HN -0.076 8.126 8.240 -0.062 0.000 0.485 46 P HA -0.259 3.891 4.420 -0.450 0.000 0.219 46 P C 0.460 177.773 177.300 0.021 0.000 1.145 46 P CA 2.563 65.577 63.100 -0.143 0.000 0.813 46 P CB 0.181 31.938 31.700 0.095 0.000 0.771 47 E N -3.626 116.633 120.200 0.097 0.000 2.206 47 E HA 0.084 4.656 4.350 0.370 0.000 0.195 47 E C 1.902 178.538 176.600 0.060 0.000 0.935 47 E CA 1.999 58.514 56.400 0.191 0.000 0.875 47 E CB -0.303 29.515 29.700 0.197 0.000 0.841 47 E HN 0.200 8.542 8.360 0.059 0.054 0.477 48 Q N -0.700 119.100 119.800 0.000 0.000 2.389 48 Q HA -0.144 4.176 4.340 -0.033 0.000 0.204 48 Q C 2.135 178.068 176.000 -0.112 0.000 0.944 48 Q CA 2.156 57.932 55.803 -0.044 0.000 0.908 48 Q CB -0.145 28.576 28.738 -0.028 0.000 1.002 48 Q HN 0.163 8.375 8.270 0.008 0.063 0.493 49 A N 0.458 123.191 122.820 -0.145 0.000 1.883 49 A HA -0.262 3.964 4.320 -0.156 0.000 0.217 49 A C 1.369 178.802 177.584 -0.253 0.000 1.186 49 A CA 3.945 55.865 52.037 -0.195 0.000 0.624 49 A CB -0.550 18.300 19.000 -0.250 0.000 0.822 49 A HN 0.742 8.672 8.150 -0.123 0.146 0.444 50 V N -3.990 115.703 119.914 -0.370 0.000 2.346 50 V HA -0.190 3.668 4.120 -0.436 0.000 0.244 50 V C 1.495 177.314 176.094 -0.458 0.000 1.037 50 V CA 2.343 64.306 62.300 -0.561 0.000 1.029 50 V CB -0.549 30.526 31.823 -1.246 0.000 0.663 50 V HN -0.585 7.399 8.190 -0.344 0.000 0.454 51 V N 0.624 120.308 119.914 -0.383 0.000 2.392 51 V HA -0.461 3.511 4.120 -0.247 0.000 0.249 51 V C 2.484 178.480 176.094 -0.165 0.000 1.059 51 V CA 3.690 65.859 62.300 -0.219 0.000 1.051 51 V CB -1.165 30.616 31.823 -0.070 0.000 0.658 51 V HN -0.706 7.255 8.190 -0.381 0.000 0.455 52 R N -1.548 118.861 120.500 -0.150 0.000 2.055 52 R HA -0.183 4.100 4.340 -0.095 0.000 0.226 52 R C 2.525 178.751 176.300 -0.123 0.000 1.135 52 R CA 2.962 58.994 56.100 -0.114 0.000 0.959 52 R CB -0.246 29.999 30.300 -0.092 0.000 0.854 52 R HN 0.166 8.208 8.270 -0.165 0.129 0.431 53 E N -0.682 119.432 120.200 -0.145 0.000 2.265 53 E HA -0.215 4.073 4.350 -0.103 0.000 0.196 53 E C 2.273 178.789 176.600 -0.141 0.000 0.996 53 E CA 1.688 58.010 56.400 -0.131 0.000 0.832 53 E CB -0.799 28.819 29.700 -0.136 0.000 0.756 53 E HN -0.594 7.666 8.360 -0.166 0.000 0.491 54 L N -1.085 120.036 121.223 -0.170 0.000 2.042 54 L HA -0.352 3.918 4.340 -0.117 0.000 0.210 54 L C 1.955 178.726 176.870 -0.165 0.000 1.076 54 L CA 3.814 58.563 54.840 -0.151 0.000 0.749 54 L CB -0.094 41.852 42.059 -0.189 0.000 0.893 54 L HN 0.414 8.301 8.230 -0.197 0.225 0.432 55 Q N -2.368 117.333 119.800 -0.166 0.000 2.167 55 Q HA -0.358 3.837 4.340 -0.242 0.000 0.202 55 Q C 1.677 177.539 176.000 -0.231 0.000 0.970 55 Q CA 2.866 58.551 55.803 -0.196 0.000 0.855 55 Q CB -0.335 28.327 28.738 -0.127 0.000 0.911 55 Q HN -0.606 7.575 8.270 -0.148 0.000 0.438 56 E N -2.175 117.933 120.200 -0.152 0.000 2.216 56 E HA -0.165 4.142 4.350 -0.071 0.000 0.192 56 E C 1.303 177.830 176.600 -0.122 0.000 0.988 56 E CA 2.071 58.409 56.400 -0.103 0.000 0.834 56 E CB -0.012 29.653 29.700 -0.059 0.000 0.772 56 E HN -0.702 7.452 8.360 -0.133 0.126 0.479 57 E N -3.981 116.126 120.200 -0.154 0.000 2.501 57 E HA 0.073 4.470 4.350 -0.080 -0.095 0.201 57 E C -0.260 176.213 176.600 -0.211 0.000 1.016 57 E CA 0.541 56.865 56.400 -0.126 0.000 0.920 57 E CB 0.891 30.546 29.700 -0.076 0.000 1.023 57 E HN 0.092 8.126 8.360 -0.161 0.229 0.474 58 V N -2.842 116.840 119.914 -0.386 0.000 3.141 58 V HA 0.094 3.927 4.120 -0.478 0.000 0.225 58 V C 0.182 175.580 176.094 -1.160 0.000 1.352 58 V CA 0.622 62.594 62.300 -0.545 0.000 1.316 58 V CB 2.188 33.814 31.823 -0.328 0.000 1.126 58 V HN -0.398 7.381 8.190 -0.405 0.168 0.493 59 G N -0.849 107.226 108.800 -1.208 0.000 2.413 59 G HA2 -0.379 3.040 3.960 -1.046 0.000 0.259 59 G HA3 -0.379 0.792 3.960 -4.648 0.000 0.259 59 G C -0.311 174.025 174.900 -0.940 0.000 1.003 59 G CA 1.605 45.546 45.100 -1.931 0.000 0.629 59 G HN -0.227 7.511 8.290 -0.735 0.111 0.548 60 I N -3.000 117.134 120.570 -0.727 0.000 3.468 60 I HA 0.178 4.442 4.170 0.156 0.000 0.299 60 I C -1.915 174.167 176.117 -0.057 0.000 1.141 60 I CA -0.648 60.572 61.300 -0.132 0.000 0.950 60 I CB 1.350 39.311 38.000 -0.065 0.000 1.522 60 I HN -0.376 7.126 8.210 -0.910 0.162 0.699 61 T N -3.314 111.262 114.554 0.038 0.000 3.154 61 T HA 0.521 4.875 4.350 0.007 0.000 0.381 61 T C -1.945 172.792 174.700 0.062 0.000 1.368 61 T CA -3.329 58.792 62.100 0.035 0.000 1.155 61 T CB -0.369 68.525 68.868 0.044 0.000 1.120 61 T HN 0.146 8.437 8.240 0.084 0.000 0.570 62 P HA 0.294 4.796 4.420 0.137 0.000 0.301 62 P C -1.565 175.820 177.300 0.143 0.000 1.361 62 P CA -1.129 62.060 63.100 0.148 0.000 0.994 62 P CB 1.915 33.753 31.700 0.230 0.000 1.234 63 Q N 1.633 121.508 119.800 0.125 0.000 2.780 63 Q HA -0.059 4.335 4.340 0.089 0.000 0.234 63 Q C -1.076 175.062 176.000 0.230 0.000 1.355 63 Q CA -0.038 55.839 55.803 0.123 0.000 0.919 63 Q CB -1.131 27.653 28.738 0.075 0.000 1.645 63 Q HN 0.460 8.791 8.270 0.102 0.000 0.568 64 H N 2.930 122.084 119.070 0.140 0.000 2.547 64 H HA 0.217 4.897 4.556 0.205 0.000 0.342 64 H C -2.110 173.437 175.328 0.364 0.000 1.048 64 H CA -0.603 55.568 56.048 0.205 0.000 1.204 64 H CB 1.881 31.732 29.762 0.148 0.000 1.493 64 H HN 0.370 8.754 8.280 0.232 0.035 0.511 65 F N 6.327 126.519 119.950 0.403 0.000 2.952 65 F HA -0.032 4.578 4.527 0.139 0.000 0.329 65 F C -2.183 173.811 175.800 0.323 0.000 1.137 65 F CA 0.424 58.569 58.000 0.242 0.000 0.889 65 F CB 1.918 40.992 39.000 0.125 0.000 1.335 65 F HN -0.281 8.449 8.300 0.716 0.000 0.449 66 S N -2.365 113.179 115.700 -0.260 0.000 3.386 66 S HA -0.207 4.016 4.470 -0.411 0.000 0.810 66 S C -2.197 172.344 174.600 -0.099 0.000 1.062 66 S CA 0.313 58.398 58.200 -0.192 0.000 1.151 66 S CB 0.063 63.272 63.200 0.017 0.000 0.758 66 S HN -0.206 7.419 8.310 -1.140 0.000 0.308 67 L N -1.558 119.474 121.223 -0.318 0.000 2.329 67 L HA 0.428 4.707 4.340 -0.216 -0.068 0.279 67 L C -1.416 175.400 176.870 -0.090 0.000 1.014 67 L CA -0.457 54.157 54.840 -0.375 0.000 0.814 67 L CB 1.107 42.639 42.059 -0.878 0.000 1.257 67 L HN 0.034 8.058 8.230 -0.345 0.000 0.424 68 F N 3.422 123.305 119.950 -0.112 0.000 2.374 68 F HA 0.356 4.847 4.527 -0.059 0.000 0.291 68 F C -0.326 175.428 175.800 -0.076 0.000 1.084 68 F CA 0.116 58.086 58.000 -0.050 0.000 1.413 68 F CB 1.828 40.845 39.000 0.028 0.000 1.099 68 F HN 0.197 8.644 8.300 0.324 0.047 0.534 69 E N -2.693 117.345 120.200 -0.270 0.000 2.431 69 E HA 0.103 4.163 4.350 -0.484 0.000 0.287 69 E C -2.488 174.027 176.600 -0.142 0.000 1.032 69 E CA -0.086 56.017 56.400 -0.494 0.000 0.839 69 E CB 3.261 32.312 29.700 -1.082 0.000 1.218 69 E HN -0.179 8.366 8.360 0.308 0.000 0.424 70 K N 1.722 121.951 120.400 -0.285 0.000 2.513 70 K HA 0.472 4.730 4.320 -0.103 0.000 0.251 70 K C -1.855 174.539 176.600 -0.343 0.000 0.939 70 K CA -1.362 54.724 56.287 -0.336 0.000 0.793 70 K CB 2.664 34.727 32.500 -0.729 0.000 1.241 70 K HN 0.099 8.141 8.250 -0.347 0.000 0.431 71 L N -2.706 118.401 121.223 -0.193 0.000 2.424 71 L HA 0.513 4.771 4.340 -0.136 0.000 0.258 71 L C -1.918 175.000 176.870 0.080 0.000 0.995 71 L CA -0.411 54.389 54.840 -0.066 0.000 0.821 71 L CB 3.683 45.751 42.059 0.014 0.000 1.383 71 L HN 0.764 8.944 8.230 -0.084 0.000 0.410 72 E N 1.024 121.291 120.200 0.112 0.000 2.235 72 E HA 0.228 4.663 4.350 0.142 0.000 0.252 72 E C -1.537 175.162 176.600 0.164 0.000 0.886 72 E CA -0.776 55.719 56.400 0.158 0.000 0.767 72 E CB 1.797 31.620 29.700 0.206 0.000 1.205 72 E HN 0.047 8.447 8.360 0.068 0.000 0.421 73 Y N 2.112 122.459 120.300 0.078 0.000 2.499 73 Y HA 0.440 4.965 4.550 -0.042 0.000 0.347 73 Y C -2.205 173.649 175.900 -0.077 0.000 0.987 73 Y CA -2.318 55.780 58.100 -0.003 0.000 1.044 73 Y CB 2.757 41.231 38.460 0.024 0.000 1.245 73 Y HN -0.126 7.961 8.280 -0.321 0.000 0.461 74 E N 0.687 120.826 120.200 -0.101 0.000 2.199 74 E HA 0.114 4.340 4.350 -0.240 -0.020 0.265 74 E C -2.165 174.474 176.600 0.066 0.000 0.882 74 E CA -1.459 54.790 56.400 -0.251 0.000 0.759 74 E CB 1.910 31.146 29.700 -0.774 0.000 1.148 74 E HN -0.149 8.197 8.360 -0.022 0.000 0.412 75 F N 2.401 122.347 119.950 -0.006 0.000 2.403 75 F HA 0.116 4.684 4.527 0.067 0.000 0.320 75 F C -0.712 175.095 175.800 0.011 0.000 1.176 75 F CA -1.915 56.111 58.000 0.043 0.000 1.206 75 F CB 0.472 39.512 39.000 0.066 0.000 1.235 75 F HN -0.184 8.267 8.300 0.363 0.067 0.565 76 P HA -0.220 4.216 4.420 0.028 0.000 0.245 76 P C -1.678 175.685 177.300 0.104 0.000 1.347 76 P CA 1.363 64.506 63.100 0.071 0.000 1.314 76 P CB -1.866 29.864 31.700 0.051 0.000 1.679 77 D N -5.397 115.057 120.400 0.091 0.000 3.097 77 D HA -0.377 4.309 4.640 0.078 0.000 0.209 77 D C -1.873 174.490 176.300 0.105 0.000 1.054 77 D CA 1.249 55.300 54.000 0.087 0.000 0.974 77 D CB -1.559 39.283 40.800 0.070 0.000 1.073 77 D HN 0.286 8.689 8.370 0.076 0.013 0.437 78 R N -3.318 117.263 120.500 0.135 0.000 2.771 78 R HA 0.338 4.858 4.340 0.116 -0.110 0.274 78 R C -1.914 174.465 176.300 0.130 0.000 0.987 78 R CA -1.267 54.913 56.100 0.135 0.000 0.908 78 R CB 4.075 34.451 30.300 0.126 0.000 1.213 78 R HN 0.135 8.318 8.270 0.146 0.174 0.468 79 H N 2.999 122.100 119.070 0.052 0.000 2.800 79 H HA 0.331 4.914 4.556 0.045 0.000 0.322 79 H C -2.304 172.999 175.328 -0.042 0.000 0.979 79 H CA -0.501 55.560 56.048 0.022 0.000 1.277 79 H CB 2.946 32.720 29.762 0.021 0.000 1.484 79 H HN 0.024 8.406 8.280 0.170 0.000 0.512 80 I N 7.988 128.522 120.570 -0.059 0.000 2.410 80 I HA 0.861 5.221 4.170 -0.041 -0.214 0.286 80 I C -2.474 173.491 176.117 -0.254 0.000 1.009 80 I CA -2.754 58.444 61.300 -0.169 0.000 1.111 80 I CB 3.347 41.173 38.000 -0.291 0.000 1.262 80 I HN 0.213 8.301 8.210 -0.202 0.000 0.443 81 T N 10.364 124.913 114.554 -0.008 0.000 2.756 81 T HA 0.281 4.691 4.350 0.101 0.000 0.290 81 T C -1.400 173.455 174.700 0.258 0.000 0.985 81 T CA -0.490 61.700 62.100 0.150 0.000 0.955 81 T CB 0.909 69.937 68.868 0.267 0.000 0.930 81 T HN 0.668 8.926 8.240 0.030 0.000 0.451 82 L N 6.519 127.956 121.223 0.356 0.000 2.316 82 L HA 0.505 5.311 4.340 0.473 -0.182 0.280 82 L C -1.917 175.364 176.870 0.685 0.000 1.006 82 L CA -1.082 54.052 54.840 0.490 0.000 0.836 82 L CB 2.368 44.671 42.059 0.406 0.000 1.221 82 L HN 0.285 8.673 8.230 0.264 0.000 0.418 83 W N 3.381 124.916 121.300 0.391 0.000 2.376 83 W HA 0.285 5.147 4.660 0.336 0.000 0.312 83 W C -1.862 175.093 176.519 0.726 0.000 1.060 83 W CA -2.225 55.401 57.345 0.468 0.000 1.221 83 W CB 1.139 30.914 29.460 0.525 0.000 1.281 83 W HN 1.254 9.804 8.180 0.808 0.115 0.456 84 F N 2.227 122.433 119.950 0.428 0.000 2.404 84 F HA 0.353 5.193 4.527 0.313 -0.125 0.354 84 F C -0.872 175.182 175.800 0.423 0.000 1.122 84 F CA -2.310 55.918 58.000 0.380 0.000 1.080 84 F CB 1.519 40.738 39.000 0.365 0.000 1.131 84 F HN 0.873 9.443 8.300 0.603 0.092 0.471 85 W N 3.944 125.352 121.300 0.180 0.000 2.570 85 W HA 0.483 5.323 4.660 0.212 -0.053 0.337 85 W C -1.678 174.898 176.519 0.096 0.000 1.067 85 W CA -1.462 55.984 57.345 0.169 0.000 1.229 85 W CB 2.081 31.644 29.460 0.170 0.000 1.355 85 W HN 1.207 9.567 8.180 0.509 0.125 0.555 86 L N 0.318 121.735 121.223 0.323 0.000 2.307 86 L HA 0.303 4.715 4.340 0.119 0.000 0.282 86 L C -1.970 175.052 176.870 0.253 0.000 1.051 86 L CA -1.042 53.928 54.840 0.216 0.000 0.804 86 L CB 2.124 44.306 42.059 0.205 0.000 1.197 86 L HN 0.591 8.960 8.230 0.275 0.025 0.431 87 V N 2.786 122.779 119.914 0.131 0.000 2.769 87 V HA 0.135 4.468 4.120 0.355 0.000 0.312 87 V C -1.100 175.081 176.094 0.145 0.000 1.061 87 V CA -1.467 60.913 62.300 0.134 0.000 0.931 87 V CB 2.598 34.305 31.823 -0.192 0.000 1.010 87 V HN -0.161 8.068 8.190 0.066 0.000 0.433 88 E N 5.724 126.032 120.200 0.179 0.000 2.399 88 E HA 0.119 4.530 4.350 0.102 0.000 0.205 88 E C -1.203 175.446 176.600 0.082 0.000 0.906 88 E CA 0.041 56.514 56.400 0.122 0.000 0.998 88 E CB 2.452 32.222 29.700 0.118 0.000 1.002 88 E HN 0.150 8.655 8.360 0.242 0.000 0.501 89 R N -1.703 118.867 120.500 0.116 0.000 2.712 89 R HA 0.313 4.827 4.340 -0.065 -0.213 0.272 89 R C -2.303 174.096 176.300 0.165 0.000 1.032 89 R CA -0.583 55.537 56.100 0.034 0.000 0.874 89 R CB 3.141 33.423 30.300 -0.031 0.000 1.256 89 R HN -0.409 7.969 8.270 0.179 0.000 0.468 90 W N 0.367 121.614 121.300 -0.088 0.000 3.544 90 W HA 0.252 4.877 4.660 -0.058 0.000 0.326 90 W C -2.036 174.409 176.519 -0.124 0.000 1.137 90 W CA -1.376 55.909 57.345 -0.100 0.000 1.252 90 W CB 1.669 31.047 29.460 -0.138 0.000 1.302 90 W HN -0.092 7.895 8.180 -0.321 0.000 0.467 91 E N 6.111 126.375 120.200 0.108 0.000 2.373 91 E HA 0.005 4.294 4.350 -0.102 0.000 0.267 91 E C 0.059 176.756 176.600 0.161 0.000 1.032 91 E CA 0.405 56.825 56.400 0.033 0.000 0.889 91 E CB 0.530 30.259 29.700 0.048 0.000 0.984 91 E HN -0.213 8.237 8.360 0.151 0.000 0.425 92 G N 3.025 111.867 108.800 0.071 0.000 2.594 92 G HA2 -0.376 3.656 3.960 0.121 0.000 0.297 92 G HA3 -0.376 3.692 3.960 0.181 0.000 0.297 92 G C -1.853 173.258 174.900 0.351 0.000 1.273 92 G CA 0.151 45.352 45.100 0.167 0.000 0.974 92 G HN 0.049 8.322 8.290 -0.029 0.000 0.552 93 E N 1.097 121.492 120.200 0.326 0.000 2.179 93 E HA 0.299 4.930 4.350 0.469 0.000 0.275 93 E C -2.343 174.260 176.600 0.005 0.000 0.945 93 E CA -3.283 53.281 56.400 0.274 0.000 0.792 93 E CB 1.647 31.503 29.700 0.261 0.000 1.125 93 E HN 0.064 8.584 8.360 0.267 0.000 0.397 94 P HA 0.037 4.149 4.420 -0.514 0.000 0.276 94 P C -1.544 175.568 177.300 -0.312 0.000 1.243 94 P CA -0.203 62.482 63.100 -0.692 0.000 0.768 94 P CB 0.579 31.461 31.700 -1.364 0.000 0.856 95 W N 1.005 122.200 121.300 -0.175 0.000 3.954 95 W HA 0.195 4.834 4.660 -0.036 0.000 0.217 95 W C -0.319 176.184 176.519 -0.026 0.000 0.896 95 W CA -0.734 56.573 57.345 -0.063 0.000 2.196 95 W CB 0.203 29.644 29.460 -0.032 0.000 1.005 95 W HN 0.307 8.076 8.180 -0.685 0.000 0.782 96 G N 2.762 111.281 108.800 -0.468 0.000 2.805 96 G HA2 -0.484 3.002 3.960 -0.836 0.000 0.360 96 G HA3 -0.484 3.337 3.960 -0.388 -0.094 0.360 96 G C -0.380 174.612 174.900 0.153 0.000 1.164 96 G CA 1.907 46.781 45.100 -0.376 0.000 0.954 96 G HN -0.188 6.949 8.290 -1.861 0.037 0.597 97 K N 1.348 121.792 120.400 0.072 0.000 3.487 97 K HA 0.020 4.425 4.320 0.142 0.000 0.121 97 K C -0.848 175.784 176.600 0.052 0.000 0.968 97 K CA -0.276 56.071 56.287 0.100 0.000 0.907 97 K CB -0.377 32.181 32.500 0.098 0.000 0.678 97 K HN -0.224 7.936 8.250 -0.002 0.088 0.367 98 E N -0.482 119.747 120.200 0.048 0.000 2.058 98 E HA -0.242 4.117 4.350 0.014 0.000 0.194 98 E C 0.279 176.897 176.600 0.030 0.000 0.997 98 E CA 2.059 58.478 56.400 0.031 0.000 0.801 98 E CB 0.169 29.893 29.700 0.041 0.000 0.746 98 E HN -0.378 8.019 8.360 0.061 0.000 0.450 99 G N -0.816 108.010 108.800 0.043 0.000 4.083 99 G HA2 -0.154 3.827 3.960 0.035 0.000 0.179 99 G HA3 -0.154 3.816 3.960 0.017 0.000 0.179 99 G C -1.843 173.076 174.900 0.031 0.000 2.061 99 G CA -0.225 44.893 45.100 0.031 0.000 1.122 99 G HN 0.328 8.657 8.290 0.066 0.000 0.350 100 Q N 2.168 121.975 119.800 0.011 0.000 2.357 100 Q HA 0.493 4.846 4.340 0.022 0.000 0.266 100 Q C -2.660 173.339 176.000 -0.002 0.000 1.021 100 Q CA -3.495 52.309 55.803 0.003 0.000 0.784 100 Q CB 1.808 30.532 28.738 -0.023 0.000 1.243 100 Q HN -0.095 8.171 8.270 -0.005 0.000 0.465 101 P HA -0.179 4.393 4.420 0.253 0.000 0.266 101 P C -0.838 176.454 177.300 -0.012 0.000 1.180 101 P CA 0.203 63.376 63.100 0.120 0.000 0.765 101 P CB 0.693 32.470 31.700 0.128 0.000 0.806 102 G N 0.253 109.002 108.800 -0.084 0.000 2.816 102 G HA2 0.481 4.294 3.960 -0.244 0.000 0.288 102 G HA3 0.481 4.064 3.960 -0.959 -0.199 0.288 102 G C -2.386 172.492 174.900 -0.037 0.000 1.334 102 G CA -1.380 43.482 45.100 -0.398 0.000 0.978 102 G HN -0.043 8.419 8.290 0.286 0.000 0.493 103 E N -1.388 118.775 120.200 -0.062 0.000 2.299 103 E HA 0.411 4.860 4.350 0.164 0.000 0.265 103 E C 0.154 176.931 176.600 0.295 0.000 0.911 103 E CA -3.133 53.321 56.400 0.090 0.000 0.789 103 E CB 3.439 33.100 29.700 -0.065 0.000 1.246 103 E HN -0.163 8.087 8.360 -0.183 0.000 0.427 104 W N 2.269 123.753 121.300 0.307 0.000 2.655 104 W HA -0.059 4.873 4.660 0.453 0.000 0.333 104 W C -0.605 176.016 176.519 0.171 0.000 1.382 104 W CA -1.355 56.190 57.345 0.332 0.000 1.398 104 W CB -1.766 27.890 29.460 0.327 0.000 1.481 104 W HN 0.272 8.320 8.180 -0.220 0.000 0.526 105 M N 0.828 120.619 119.600 0.318 0.000 2.716 105 M HA 0.442 5.018 4.480 0.160 0.000 0.307 105 M C -1.344 175.050 176.300 0.156 0.000 1.223 105 M CA -1.525 53.878 55.300 0.171 0.000 0.871 105 M CB 3.958 36.603 32.600 0.075 0.000 1.739 105 M HN 0.147 8.640 8.290 0.339 0.000 0.475 106 S N 0.885 116.650 115.700 0.107 0.000 2.422 106 S HA 0.088 4.620 4.470 0.105 0.000 0.283 106 S C 1.144 175.785 174.600 0.069 0.000 1.163 106 S CA -0.817 57.436 58.200 0.089 0.000 1.054 106 S CB 0.852 64.093 63.200 0.070 0.000 0.967 106 S HN 0.337 8.700 8.310 0.089 0.000 0.499 107 L N 9.290 130.558 121.223 0.074 0.000 2.353 107 L HA -0.091 4.282 4.340 0.056 0.000 0.220 107 L C 0.844 177.744 176.870 0.050 0.000 1.133 107 L CA 1.799 56.674 54.840 0.060 0.000 0.798 107 L CB -0.586 41.506 42.059 0.055 0.000 0.922 107 L HN 0.891 9.173 8.230 0.088 0.000 0.445 108 V N -3.166 116.778 119.914 0.051 0.000 3.186 108 V HA -0.218 3.932 4.120 0.050 0.000 0.270 108 V C 0.759 176.874 176.094 0.036 0.000 1.149 108 V CA 1.876 64.203 62.300 0.045 0.000 1.160 108 V CB -0.611 31.238 31.823 0.043 0.000 0.758 108 V HN -0.648 7.521 8.190 0.055 0.053 0.516 109 G N -0.570 108.248 108.800 0.030 0.000 4.951 109 G HA2 0.085 4.055 3.960 0.018 0.000 0.282 109 G HA3 0.085 4.056 3.960 0.018 0.000 0.282 109 G C -1.594 173.308 174.900 0.003 0.000 1.301 109 G CA -0.650 44.460 45.100 0.018 0.000 0.975 109 G HN -0.601 7.525 8.290 0.034 0.184 0.589 110 L N -0.279 120.944 121.223 -0.000 0.000 2.483 110 L HA -0.063 4.252 4.340 -0.041 0.000 0.275 110 L C -0.621 176.210 176.870 -0.064 0.000 1.220 110 L CA -0.111 54.708 54.840 -0.034 0.000 0.833 110 L CB 0.911 42.960 42.059 -0.016 0.000 1.102 110 L HN -0.832 7.407 8.230 0.014 0.000 0.490 111 N N 3.708 122.345 118.700 -0.105 0.000 2.609 111 N HA 0.055 4.776 4.740 -0.032 0.000 0.234 111 N C -0.574 174.877 175.510 -0.098 0.000 1.001 111 N CA -0.547 52.464 53.050 -0.065 0.000 0.926 111 N CB 0.887 39.359 38.487 -0.025 0.000 1.130 111 N HN 0.307 8.606 8.380 -0.135 0.000 0.510 112 A N 4.727 127.504 122.820 -0.072 0.000 2.066 112 A HA -0.229 3.787 4.320 -0.506 0.000 0.218 112 A C 0.274 178.116 177.584 0.432 0.000 1.157 112 A CA 2.495 54.565 52.037 0.055 0.000 0.670 112 A CB 0.020 19.077 19.000 0.095 0.000 0.804 112 A HN 0.573 8.698 8.150 -0.041 0.000 0.453 113 D N -3.478 117.051 120.400 0.216 0.000 2.137 113 D HA -0.191 4.551 4.640 0.170 0.000 0.202 113 D C 0.903 177.302 176.300 0.165 0.000 0.970 113 D CA 2.269 56.369 54.000 0.167 0.000 0.837 113 D CB 0.180 41.033 40.800 0.089 0.000 0.981 113 D HN -0.343 8.139 8.370 0.124 -0.038 0.475 114 D N -1.932 118.557 120.400 0.150 0.000 2.117 114 D HA -0.143 4.780 4.640 0.065 -0.244 0.198 114 D C 1.081 177.479 176.300 0.162 0.000 0.982 114 D CA 2.751 56.815 54.000 0.107 0.000 0.828 114 D CB 0.907 41.739 40.800 0.053 0.000 0.967 114 D HN -0.161 8.589 8.370 0.126 -0.305 0.464 115 F N -0.161 119.772 119.950 -0.028 0.000 2.390 115 F HA 0.277 4.897 4.527 -0.049 -0.123 0.307 115 F C -2.467 173.344 175.800 0.018 0.000 1.227 115 F CA -3.670 54.316 58.000 -0.022 0.000 1.179 115 F CB -0.911 38.075 39.000 -0.024 0.000 1.280 115 F HN -0.614 7.967 8.300 0.469 0.000 0.548 116 P HA 0.179 4.388 4.420 -0.352 0.000 0.261 116 P C -1.532 175.238 177.300 -0.884 0.000 1.183 116 P CA -1.036 61.656 63.100 -0.681 0.000 0.761 116 P CB -0.769 30.622 31.700 -0.516 0.000 0.785 117 P HA -0.106 4.301 4.420 -0.021 0.000 0.217 117 P C 0.830 178.085 177.300 -0.076 0.000 1.151 117 P CA 2.042 65.067 63.100 -0.125 0.000 0.828 117 P CB -0.218 31.462 31.700 -0.032 0.000 0.788 118 A N -4.803 117.962 122.820 -0.093 0.000 2.209 118 A HA -0.130 4.294 4.320 0.173 0.000 0.212 118 A C 0.470 178.090 177.584 0.060 0.000 1.158 118 A CA 1.983 54.041 52.037 0.034 0.000 0.742 118 A CB -0.625 18.304 19.000 -0.118 0.000 0.790 118 A HN 0.208 8.267 8.150 -0.151 0.000 0.472 119 N N -2.902 115.747 118.700 -0.084 0.000 2.279 119 N HA 0.322 5.226 4.740 0.273 0.000 0.226 119 N C 0.059 175.763 175.510 0.323 0.000 1.126 119 N CA -1.165 51.932 53.050 0.078 0.000 0.846 119 N CB 0.343 38.793 38.487 -0.062 0.000 1.050 119 N HN -0.540 7.467 8.380 -0.302 0.192 0.502 120 E N 2.028 122.392 120.200 0.273 0.000 2.152 120 E HA -0.033 4.800 4.350 0.806 0.000 0.192 120 E C -0.707 175.987 176.600 0.156 0.000 0.983 120 E CA 5.036 61.676 56.400 0.400 0.000 0.818 120 E CB -1.255 28.596 29.700 0.251 0.000 0.758 120 E HN -0.628 7.712 8.360 0.114 0.089 0.467 121 P HA -0.246 4.104 4.420 -0.117 0.000 0.218 121 P C 0.798 178.051 177.300 -0.079 0.000 1.150 121 P CA 2.958 65.980 63.100 -0.129 0.000 0.841 121 P CB -0.607 30.854 31.700 -0.398 0.000 0.784 122 V N -4.206 115.676 119.914 -0.053 0.000 2.302 122 V HA -0.304 3.687 4.120 -0.214 0.000 0.243 122 V C 1.500 177.529 176.094 -0.108 0.000 1.036 122 V CA 3.288 65.462 62.300 -0.211 0.000 1.020 122 V CB 0.062 31.498 31.823 -0.644 0.000 0.657 122 V HN -0.834 7.346 8.190 0.035 0.031 0.453 123 I N -0.767 119.804 120.570 0.001 0.000 2.394 123 I HA -0.412 3.797 4.170 0.064 0.000 0.251 123 I C 1.875 178.011 176.117 0.031 0.000 1.136 123 I CA 1.201 62.512 61.300 0.019 0.000 1.425 123 I CB -1.704 36.214 38.000 -0.137 0.000 1.079 123 I HN -0.852 7.419 8.210 0.100 0.000 0.425 124 A N -0.642 122.197 122.820 0.032 0.000 2.032 124 A HA -0.340 3.996 4.320 0.026 0.000 0.221 124 A C 2.202 179.787 177.584 0.002 0.000 1.165 124 A CA 3.454 55.501 52.037 0.016 0.000 0.645 124 A CB -0.875 18.126 19.000 0.001 0.000 0.807 124 A HN 0.972 9.010 8.150 0.047 0.139 0.453 125 K N -2.385 118.010 120.400 -0.007 0.000 2.044 125 K HA -0.140 4.160 4.320 -0.034 0.000 0.204 125 K C 1.537 178.152 176.600 0.026 0.000 1.045 125 K CA 2.008 58.281 56.287 -0.024 0.000 0.951 125 K CB -0.048 32.400 32.500 -0.086 0.000 0.738 125 K HN -0.764 7.339 8.250 -0.012 0.140 0.443 126 L N -0.548 120.744 121.223 0.116 0.000 2.179 126 L HA -0.029 4.418 4.340 0.178 0.000 0.208 126 L C 1.835 178.775 176.870 0.117 0.000 1.096 126 L CA 1.653 56.614 54.840 0.203 0.000 0.779 126 L CB -0.260 42.070 42.059 0.451 0.000 0.922 126 L HN -0.556 7.756 8.230 0.137 0.000 0.443 127 K N -0.504 119.942 120.400 0.076 0.000 2.074 127 K HA -0.370 3.974 4.320 0.039 0.000 0.209 127 K C 1.409 178.030 176.600 0.036 0.000 1.048 127 K CA 3.157 59.469 56.287 0.041 0.000 0.926 127 K CB -0.225 32.286 32.500 0.019 0.000 0.713 127 K HN 0.552 8.723 8.250 0.075 0.123 0.444 128 R N -2.929 117.590 120.500 0.031 0.000 2.328 128 R HA -0.180 4.171 4.340 0.018 0.000 0.207 128 R C -0.366 175.950 176.300 0.026 0.000 1.056 128 R CA 0.540 56.653 56.100 0.021 0.000 1.016 128 R CB 0.052 30.358 30.300 0.010 0.000 0.872 128 R HN -0.374 7.908 8.270 0.031 0.007 0.471 129 L N 0.000 121.249 121.223 0.043 0.000 2.949 129 L HA 0.000 4.440 4.340 0.070 -0.057 0.249 129 L CA 0.000 54.869 54.840 0.048 0.000 0.813 129 L CB 0.000 42.085 42.059 0.043 0.000 0.961 129 L HN 0.000 8.094 8.230 0.054 0.169 0.502