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 2ofn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTEQEFEKV ELTADGGVIK TILKKGDEGE ENIPKKGNEV TVHYVGKLES DATA SEQUENCE TGKVFDSSFD RNVPFKFHLE QGEVIKGWDI CVSSMRKNEK CLVRIESMYG DATA SEQUENCE YGDEGCGESI PGNSVLLFEI ELLSFRELEH HHHHH 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 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 T N 3.224 117.765 114.554 -0.022 0.000 2.779 2 T HA 0.127 4.453 4.350 -0.039 0.000 0.296 2 T C -0.155 174.525 174.700 -0.033 0.000 0.938 2 T CA 0.418 62.497 62.100 -0.036 0.000 1.119 2 T CB 0.719 69.556 68.868 -0.051 0.000 0.891 2 T HN -0.264 7.965 8.240 -0.019 0.000 0.526 3 T N 4.086 118.619 114.554 -0.035 0.000 3.031 3 T HA -0.107 4.235 4.350 -0.012 0.000 0.254 3 T C -0.890 173.786 174.700 -0.041 0.000 1.060 3 T CA 0.837 62.922 62.100 -0.025 0.000 1.135 3 T CB 0.548 69.407 68.868 -0.015 0.000 0.896 3 T HN 0.403 8.620 8.240 -0.038 0.000 0.472 4 E N 1.805 121.958 120.200 -0.078 0.000 2.070 4 E HA 0.137 4.414 4.350 -0.122 0.000 0.261 4 E C -1.469 174.979 176.600 -0.254 0.000 0.926 4 E CA -1.131 55.184 56.400 -0.142 0.000 0.760 4 E CB -0.735 28.892 29.700 -0.121 0.000 1.133 4 E HN -0.037 8.280 8.360 -0.072 0.000 0.420 5 Q N 2.592 122.188 119.800 -0.341 0.000 2.311 5 Q HA -0.092 4.106 4.340 -0.237 0.000 0.272 5 Q C 0.226 175.782 176.000 -0.740 0.000 1.012 5 Q CA 0.038 55.599 55.803 -0.403 0.000 0.891 5 Q CB 0.489 29.097 28.738 -0.217 0.000 1.201 5 Q HN 0.220 8.335 8.270 -0.257 0.000 0.391 6 E N 5.077 125.040 120.200 -0.395 0.000 1.842 6 E HA -0.054 4.057 4.350 -0.398 0.000 0.278 6 E C -0.743 175.750 176.600 -0.179 0.000 1.171 6 E CA -0.219 55.994 56.400 -0.311 0.000 1.127 6 E CB -1.976 27.639 29.700 -0.142 0.000 1.100 6 E HN 0.373 8.586 8.360 -0.244 0.000 0.456 7 F N 0.810 120.759 119.950 -0.002 0.000 2.399 7 F HA 0.324 4.850 4.527 -0.002 0.000 0.328 7 F C -0.268 175.529 175.800 -0.004 0.000 1.084 7 F CA -2.555 55.443 58.000 -0.003 0.000 1.053 7 F CB 0.985 39.984 39.000 -0.002 0.000 1.209 7 F HN -0.507 7.106 8.300 -1.093 0.032 0.502 8 E N 2.173 122.523 120.200 0.250 0.000 2.248 8 E HA 0.128 4.566 4.350 0.147 0.000 0.272 8 E C -0.898 175.748 176.600 0.077 0.000 1.008 8 E CA -0.824 55.659 56.400 0.139 0.000 0.856 8 E CB 2.074 31.820 29.700 0.076 0.000 1.120 8 E HN 0.164 8.653 8.360 0.214 0.000 0.397 9 K N 1.827 122.251 120.400 0.041 0.000 2.098 9 K HA 0.315 4.716 4.320 -0.052 -0.112 0.258 9 K C -0.291 176.300 176.600 -0.015 0.000 0.973 9 K CA -0.773 55.505 56.287 -0.015 0.000 0.898 9 K CB 1.403 33.891 32.500 -0.020 0.000 1.057 9 K HN 0.199 8.482 8.250 0.055 0.000 0.447 10 V N 3.601 123.493 119.914 -0.037 0.000 2.304 10 V HA 0.096 4.203 4.120 -0.021 0.000 0.269 10 V C -1.153 174.916 176.094 -0.042 0.000 1.036 10 V CA -0.466 61.813 62.300 -0.035 0.000 0.840 10 V CB 0.348 32.145 31.823 -0.043 0.000 1.036 10 V HN 1.027 9.068 8.190 -0.057 0.115 0.466 11 E N 8.808 128.994 120.200 -0.024 0.000 2.044 11 E HA 0.102 4.441 4.350 -0.020 0.000 0.282 11 E C -1.113 175.476 176.600 -0.018 0.000 1.031 11 E CA -0.556 55.834 56.400 -0.016 0.000 0.824 11 E CB 0.164 29.864 29.700 -0.000 0.000 1.076 11 E HN 0.206 8.556 8.360 -0.016 0.000 0.395 12 L N 0.338 121.541 121.223 -0.033 0.000 3.453 12 L HA -0.327 3.941 4.340 -0.059 0.037 0.650 12 L C -0.238 176.606 176.870 -0.043 0.000 1.276 12 L CA 0.115 54.934 54.840 -0.034 0.000 1.063 12 L CB -2.303 39.756 42.059 0.001 0.000 1.664 12 L HN 0.118 8.318 8.230 -0.050 0.000 0.878 13 T N 0.909 115.423 114.554 -0.066 0.000 2.802 13 T HA -0.113 4.214 4.350 -0.039 0.000 0.305 13 T C 0.952 175.626 174.700 -0.043 0.000 1.053 13 T CA -0.047 62.021 62.100 -0.053 0.000 1.058 13 T CB 2.240 71.071 68.868 -0.063 0.000 0.988 13 T HN -0.643 7.540 8.240 -0.095 0.000 0.539 14 A N 2.849 125.650 122.820 -0.030 0.000 2.239 14 A HA -0.089 4.219 4.320 -0.020 0.000 0.209 14 A C -0.073 177.498 177.584 -0.022 0.000 1.171 14 A CA 1.923 53.947 52.037 -0.022 0.000 0.768 14 A CB -0.162 18.829 19.000 -0.015 0.000 0.790 14 A HN 0.135 8.268 8.150 -0.028 0.000 0.478 15 D N -3.914 116.467 120.400 -0.031 0.000 2.325 15 D HA -0.078 4.553 4.640 -0.015 0.000 0.225 15 D C 0.030 176.309 176.300 -0.034 0.000 1.096 15 D CA -0.554 53.431 54.000 -0.026 0.000 0.844 15 D CB -0.482 40.302 40.800 -0.026 0.000 0.925 15 D HN -0.477 7.785 8.370 -0.040 0.084 0.513 16 G N -3.446 105.329 108.800 -0.040 0.000 2.155 16 G HA2 -0.179 3.767 3.960 -0.023 0.000 0.130 16 G HA3 -0.179 3.756 3.960 -0.041 0.000 0.130 16 G C -0.185 174.677 174.900 -0.063 0.000 1.027 16 G CA -0.199 44.877 45.100 -0.040 0.000 0.705 16 G HN -0.815 7.356 8.290 -0.037 0.098 0.496 17 G N 0.373 109.127 108.800 -0.076 0.000 2.502 17 G HA2 -0.374 3.539 3.960 -0.068 0.000 0.273 17 G HA3 -0.374 3.573 3.960 -0.022 0.000 0.273 17 G C -2.181 172.573 174.900 -0.244 0.000 1.021 17 G CA 0.416 45.466 45.100 -0.083 0.000 1.333 17 G HN -0.012 8.238 8.290 -0.067 0.000 0.508 18 V N 0.482 120.198 119.914 -0.330 0.000 2.876 18 V HA 0.156 3.559 4.120 -1.194 0.000 0.312 18 V C -1.308 174.574 176.094 -0.354 0.000 1.085 18 V CA -1.601 60.323 62.300 -0.627 0.000 0.945 18 V CB 3.036 34.516 31.823 -0.573 0.000 1.017 18 V HN -0.534 7.593 8.190 -0.216 -0.067 0.428 19 I N 5.533 125.906 120.570 -0.329 0.000 2.312 19 I HA 0.549 4.931 4.170 -0.103 -0.274 0.291 19 I C -0.982 175.048 176.117 -0.145 0.000 1.031 19 I CA -2.086 59.133 61.300 -0.134 0.000 1.293 19 I CB -1.322 36.669 38.000 -0.016 0.000 1.403 19 I HN 0.765 8.660 8.210 -0.524 0.000 0.484 20 K N 6.126 126.453 120.400 -0.121 0.000 2.469 20 K HA 0.783 5.163 4.320 -0.126 -0.136 0.254 20 K C -0.954 175.573 176.600 -0.121 0.000 0.939 20 K CA -1.896 54.320 56.287 -0.118 0.000 0.812 20 K CB 3.636 36.075 32.500 -0.102 0.000 1.301 20 K HN 0.272 8.459 8.250 -0.105 0.000 0.433 21 T N 4.122 118.573 114.554 -0.170 0.000 2.794 21 T HA 0.356 4.726 4.350 -0.185 -0.131 0.280 21 T C -1.180 173.387 174.700 -0.223 0.000 0.987 21 T CA 0.146 62.094 62.100 -0.253 0.000 0.993 21 T CB 1.816 70.389 68.868 -0.491 0.000 0.939 21 T HN 1.086 9.099 8.240 -0.170 0.125 0.449 22 I N 6.487 126.973 120.570 -0.140 0.000 2.396 22 I HA -0.157 3.977 4.170 -0.059 0.000 0.289 22 I C -1.958 174.140 176.117 -0.030 0.000 1.056 22 I CA -0.503 60.762 61.300 -0.058 0.000 1.365 22 I CB 0.539 38.540 38.000 0.002 0.000 1.407 22 I HN -0.288 7.860 8.210 -0.104 0.000 0.509 23 L N 8.368 129.579 121.223 -0.020 0.000 2.435 23 L HA 0.248 4.676 4.340 0.147 0.000 0.195 23 L C 0.150 177.059 176.870 0.066 0.000 1.072 23 L CA 0.911 55.782 54.840 0.052 0.000 0.833 23 L CB 1.337 43.407 42.059 0.017 0.000 1.081 23 L HN -0.110 8.100 8.230 -0.033 0.000 0.485 24 K N -1.322 119.099 120.400 0.035 0.000 2.375 24 K HA 0.311 4.655 4.320 0.040 0.000 0.249 24 K C -1.667 174.943 176.600 0.017 0.000 0.942 24 K CA -1.069 55.236 56.287 0.031 0.000 0.806 24 K CB 3.185 35.701 32.500 0.027 0.000 1.227 24 K HN 0.049 8.310 8.250 0.018 0.000 0.430 25 K N 3.377 123.787 120.400 0.016 0.000 2.259 25 K HA 0.145 4.588 4.320 0.002 -0.122 0.252 25 K C -0.294 176.308 176.600 0.003 0.000 0.936 25 K CA -1.102 55.190 56.287 0.008 0.000 0.810 25 K CB 2.110 34.618 32.500 0.012 0.000 1.143 25 K HN 0.140 8.403 8.250 0.021 0.000 0.427 26 G N 2.492 111.288 108.800 -0.006 0.000 2.299 26 G HA2 -0.166 3.789 3.960 -0.008 0.000 0.256 26 G HA3 -0.166 3.783 3.960 -0.019 0.000 0.256 26 G C -0.487 174.414 174.900 0.001 0.000 1.259 26 G CA 0.334 45.429 45.100 -0.009 0.000 0.943 26 G HN 0.526 9.266 8.290 -0.011 -0.456 0.479 27 D N 3.248 123.652 120.400 0.007 0.000 2.077 27 D HA -0.186 4.460 4.640 0.011 0.000 0.193 27 D C 0.594 176.901 176.300 0.012 0.000 0.989 27 D CA 1.764 55.771 54.000 0.011 0.000 0.831 27 D CB 0.677 41.485 40.800 0.014 0.000 0.979 27 D HN -0.015 8.359 8.370 0.007 0.000 0.449 28 E N -2.164 118.045 120.200 0.016 0.000 2.378 28 E HA 0.130 4.490 4.350 0.016 0.000 0.283 28 E C -2.085 174.531 176.600 0.028 0.000 0.979 28 E CA -0.019 56.393 56.400 0.019 0.000 0.795 28 E CB 1.646 31.358 29.700 0.020 0.000 1.221 28 E HN -0.293 8.078 8.360 0.017 0.000 0.428 29 G N 2.928 111.747 108.800 0.031 0.000 1.882 29 G HA2 0.053 4.125 3.960 0.056 0.000 0.256 29 G HA3 0.053 4.047 3.960 0.056 0.000 0.256 29 G C -1.176 173.753 174.900 0.048 0.000 2.065 29 G CA 0.068 45.197 45.100 0.049 0.000 0.882 29 G HN -0.129 8.176 8.290 0.025 0.000 0.574 30 E N 1.193 121.423 120.200 0.050 0.000 2.072 30 E HA -0.129 4.244 4.350 0.038 0.000 0.190 30 E C 0.836 177.477 176.600 0.068 0.000 0.982 30 E CA 1.801 58.230 56.400 0.048 0.000 0.803 30 E CB 0.192 29.916 29.700 0.040 0.000 0.755 30 E HN -0.015 8.374 8.360 0.049 0.000 0.453 31 E N -4.479 115.774 120.200 0.088 0.000 2.442 31 E HA -0.112 4.303 4.350 0.109 0.000 0.195 31 E C -0.556 176.177 176.600 0.221 0.000 1.030 31 E CA 0.229 56.702 56.400 0.122 0.000 0.869 31 E CB -0.487 29.269 29.700 0.093 0.000 0.857 31 E HN -0.112 8.296 8.360 0.080 0.000 0.505 32 N N 1.163 119.984 118.700 0.201 0.000 2.895 32 N HA 0.010 5.143 4.740 0.655 0.000 0.277 32 N C -2.044 173.467 175.510 0.002 0.000 1.185 32 N CA 0.502 53.700 53.050 0.247 0.000 1.106 32 N CB -0.565 38.007 38.487 0.143 0.000 1.422 32 N HN -0.260 8.095 8.380 0.132 0.104 0.521 33 I N 1.102 121.712 120.570 0.067 0.000 2.540 33 I HA 0.393 4.464 4.170 -0.164 0.000 0.280 33 I C -2.385 173.737 176.117 0.008 0.000 1.083 33 I CA -4.621 56.653 61.300 -0.044 0.000 1.080 33 I CB 2.686 40.706 38.000 0.033 0.000 1.205 33 I HN -0.553 7.840 8.210 0.375 0.042 0.459 34 P HA 0.134 4.733 4.420 0.299 0.000 0.275 34 P C -1.489 175.855 177.300 0.074 0.000 1.276 34 P CA -0.423 62.687 63.100 0.017 0.000 0.782 34 P CB -0.122 31.490 31.700 -0.147 0.000 0.851 35 K N 2.957 123.437 120.400 0.133 0.000 2.306 35 K HA 0.576 4.948 4.320 0.087 0.000 0.236 35 K C -0.034 176.647 176.600 0.135 0.000 1.013 35 K CA -2.447 53.905 56.287 0.109 0.000 0.857 35 K CB 4.411 36.965 32.500 0.091 0.000 1.214 35 K HN 0.439 9.131 8.250 0.184 -0.332 0.449 36 K N -0.507 119.967 120.400 0.123 0.000 2.258 36 K HA -0.173 4.239 4.320 0.154 0.000 0.264 36 K C 1.022 177.724 176.600 0.171 0.000 1.007 36 K CA 0.936 57.307 56.287 0.140 0.000 0.941 36 K CB -0.307 32.262 32.500 0.116 0.000 0.966 36 K HN -0.221 8.090 8.250 0.102 0.000 0.480 37 G N -0.670 108.241 108.800 0.184 0.000 2.199 37 G HA2 -0.483 3.568 3.960 0.153 0.000 0.254 37 G HA3 -0.483 3.688 3.960 0.352 0.000 0.254 37 G C -0.670 174.398 174.900 0.280 0.000 0.982 37 G CA 0.422 45.665 45.100 0.238 0.000 0.632 37 G HN 0.595 8.980 8.290 0.159 0.000 0.529 38 N N -0.244 118.594 118.700 0.231 0.000 2.402 38 N HA 0.229 5.092 4.740 0.204 0.000 0.294 38 N C -2.220 173.387 175.510 0.162 0.000 1.203 38 N CA -1.338 51.833 53.050 0.203 0.000 0.838 38 N CB 2.956 41.561 38.487 0.196 0.000 1.306 38 N HN -0.728 7.687 8.380 0.204 0.087 0.510 39 E N 1.245 121.520 120.200 0.125 0.000 2.194 39 E HA 0.090 4.537 4.350 0.162 0.000 0.284 39 E C -1.702 175.009 176.600 0.185 0.000 1.035 39 E CA -0.832 55.648 56.400 0.133 0.000 0.836 39 E CB 0.792 30.516 29.700 0.041 0.000 1.070 39 E HN 0.078 8.501 8.360 0.105 0.000 0.401 40 V N 0.581 120.630 119.914 0.225 0.000 3.040 40 V HA 0.376 4.706 4.120 0.208 -0.086 0.312 40 V C -1.543 174.593 176.094 0.069 0.000 1.115 40 V CA -2.857 59.550 62.300 0.178 0.000 0.998 40 V CB 3.520 35.444 31.823 0.167 0.000 1.042 40 V HN 0.007 8.362 8.190 0.274 0.000 0.433 41 T N 5.942 120.504 114.554 0.014 0.000 2.847 41 T HA 0.495 4.708 4.350 -0.227 0.000 0.291 41 T C -1.396 173.229 174.700 -0.125 0.000 0.998 41 T CA -0.474 61.563 62.100 -0.105 0.000 0.967 41 T CB 1.293 70.134 68.868 -0.045 0.000 0.954 41 T HN 0.635 8.813 8.240 0.081 0.110 0.441 42 V N 1.037 120.791 119.914 -0.268 0.000 3.078 42 V HA 0.764 4.976 4.120 -0.064 -0.131 0.311 42 V C -2.837 173.180 176.094 -0.129 0.000 1.138 42 V CA -3.163 59.028 62.300 -0.181 0.000 1.007 42 V CB 3.281 34.980 31.823 -0.206 0.000 1.045 42 V HN 0.092 8.016 8.190 -0.442 0.000 0.432 43 H N 2.506 121.528 119.070 -0.080 0.000 2.492 43 H HA 0.570 5.069 4.556 -0.095 0.000 0.345 43 H C -1.363 174.011 175.328 0.076 0.000 1.136 43 H CA -2.208 53.807 56.048 -0.055 0.000 1.202 43 H CB 3.663 33.381 29.762 -0.074 0.000 1.524 43 H HN -0.408 7.939 8.280 0.111 0.000 0.506 44 Y N 2.154 122.175 120.300 -0.464 0.000 2.446 44 Y HA 0.960 5.767 4.550 0.029 -0.240 0.345 44 Y C -2.426 173.308 175.900 -0.276 0.000 0.984 44 Y CA -2.757 55.219 58.100 -0.205 0.000 1.058 44 Y CB 2.367 40.743 38.460 -0.139 0.000 1.220 44 Y HN -0.036 7.493 8.280 -1.252 0.000 0.455 45 V N 1.548 121.547 119.914 0.142 0.000 3.278 45 V HA 0.233 4.513 4.120 0.266 0.000 0.288 45 V C -2.524 173.717 176.094 0.246 0.000 1.514 45 V CA -1.365 61.062 62.300 0.211 0.000 1.051 45 V CB 4.045 35.992 31.823 0.207 0.000 1.163 45 V HN -0.100 8.271 8.190 0.303 0.000 0.458 46 G N 1.922 110.708 108.800 -0.023 0.000 2.601 46 G HA2 0.215 4.108 3.960 -0.111 0.000 0.080 46 G HA3 0.215 4.310 3.960 -0.148 -0.224 0.080 46 G C -3.074 171.327 174.900 -0.831 0.000 1.046 46 G CA 1.016 45.960 45.100 -0.260 0.000 1.143 46 G HN 0.245 8.506 8.290 -0.048 0.000 0.507 47 K N -2.386 117.496 120.400 -0.862 0.000 2.571 47 K HA 0.234 3.752 4.320 -1.338 0.000 0.289 47 K C -2.817 173.579 176.600 -0.340 0.000 1.028 47 K CA -0.924 54.912 56.287 -0.751 0.000 0.895 47 K CB 3.807 36.173 32.500 -0.223 0.000 1.534 47 K HN -0.412 7.498 8.250 -0.567 0.000 0.421 48 L N 0.742 121.995 121.223 0.049 0.000 2.302 48 L HA 0.293 4.670 4.340 0.061 0.000 0.285 48 L C -0.426 176.453 176.870 0.015 0.000 1.090 48 L CA -1.080 53.823 54.840 0.104 0.000 0.866 48 L CB 0.571 42.761 42.059 0.218 0.000 1.244 48 L HN 0.689 8.916 8.230 0.162 0.100 0.435 49 E N 7.370 127.545 120.200 -0.042 0.000 2.268 49 E HA -0.350 3.984 4.350 -0.026 0.000 0.195 49 E C 0.993 177.583 176.600 -0.017 0.000 0.995 49 E CA 2.501 58.879 56.400 -0.036 0.000 0.836 49 E CB -0.039 29.625 29.700 -0.060 0.000 0.763 49 E HN 0.164 8.475 8.360 -0.082 0.000 0.491 50 S N -2.722 112.970 115.700 -0.013 0.000 2.419 50 S HA -0.200 4.259 4.470 -0.019 0.000 0.235 50 S C 0.884 175.487 174.600 0.005 0.000 1.019 50 S CA 2.434 60.629 58.200 -0.008 0.000 0.982 50 S CB 0.428 63.625 63.200 -0.005 0.000 0.789 50 S HN -0.386 7.870 8.310 -0.016 0.044 0.490 51 T N -2.355 112.209 114.554 0.018 0.000 3.130 51 T HA 0.134 4.493 4.350 0.015 0.000 0.288 51 T C 0.092 174.807 174.700 0.026 0.000 0.936 51 T CA -0.703 61.410 62.100 0.022 0.000 0.897 51 T CB 0.829 69.715 68.868 0.029 0.000 1.178 51 T HN -0.585 7.647 8.240 0.025 0.023 0.543 52 G N 2.121 110.936 108.800 0.025 0.000 2.147 52 G HA2 -0.343 3.625 3.960 0.013 0.000 0.244 52 G HA3 -0.343 3.630 3.960 0.022 0.000 0.244 52 G C -0.544 174.382 174.900 0.043 0.000 1.005 52 G CA 0.506 45.620 45.100 0.024 0.000 0.713 52 G HN -0.101 8.084 8.290 0.020 0.117 0.515 53 K N 0.975 121.416 120.400 0.068 0.000 2.316 53 K HA 0.271 4.641 4.320 0.083 0.000 0.289 53 K C -0.766 175.924 176.600 0.150 0.000 1.070 53 K CA -1.689 54.660 56.287 0.104 0.000 0.928 53 K CB 0.429 33.001 32.500 0.120 0.000 1.039 53 K HN -0.495 7.763 8.250 0.068 0.033 0.480 54 V N 4.628 124.619 119.914 0.129 0.000 2.924 54 V HA -0.161 4.003 4.120 0.073 0.000 0.305 54 V C -1.037 175.251 176.094 0.323 0.000 1.073 54 V CA -0.163 62.224 62.300 0.145 0.000 1.098 54 V CB 0.932 32.812 31.823 0.095 0.000 1.000 54 V HN 0.274 8.524 8.190 0.099 0.000 0.484 55 F N 4.559 124.563 119.950 0.090 0.000 2.506 55 F HA -0.121 4.464 4.527 0.098 0.000 0.371 55 F C -0.527 175.316 175.800 0.073 0.000 1.078 55 F CA -0.768 57.291 58.000 0.099 0.000 1.195 55 F CB -0.387 38.695 39.000 0.137 0.000 1.099 55 F HN -0.281 8.168 8.300 0.248 0.000 0.548 56 D N 2.388 122.904 120.400 0.193 0.000 2.381 56 D HA 0.097 4.805 4.640 0.113 0.000 0.245 56 D C -1.548 174.769 176.300 0.028 0.000 1.297 56 D CA -0.639 53.422 54.000 0.100 0.000 0.931 56 D CB 0.582 41.429 40.800 0.078 0.000 1.334 56 D HN 0.049 8.509 8.370 0.151 0.000 0.535 57 S N 0.915 116.618 115.700 0.006 0.000 2.671 57 S HA 0.402 4.830 4.470 -0.069 0.000 0.299 57 S C 0.737 175.276 174.600 -0.100 0.000 1.116 57 S CA -2.643 55.524 58.200 -0.055 0.000 0.912 57 S CB 2.041 65.213 63.200 -0.046 0.000 1.130 57 S HN -0.013 8.558 8.310 0.044 -0.234 0.501 58 S N 1.926 117.470 115.700 -0.260 0.000 2.453 58 S HA -0.102 4.243 4.470 -0.209 0.000 0.231 58 S C 0.321 174.717 174.600 -0.340 0.000 1.005 58 S CA 2.403 60.383 58.200 -0.366 0.000 0.949 58 S CB 0.147 62.997 63.200 -0.584 0.000 0.774 58 S HN 0.576 8.702 8.310 -0.307 0.000 0.510 59 F N -0.627 119.318 119.950 -0.008 0.000 2.298 59 F HA 0.007 4.538 4.527 0.007 0.000 0.282 59 F C 0.770 176.570 175.800 -0.000 0.000 1.045 59 F CA 2.076 60.072 58.000 -0.007 0.000 1.280 59 F CB -0.318 38.664 39.000 -0.029 0.000 1.114 59 F HN -0.822 7.315 8.300 -0.195 0.046 0.546 60 D N -0.794 119.711 120.400 0.175 0.000 2.123 60 D HA -0.273 4.405 4.640 0.064 0.000 0.196 60 D C 1.127 177.508 176.300 0.134 0.000 0.992 60 D CA 3.287 57.353 54.000 0.110 0.000 0.833 60 D CB -0.637 40.220 40.800 0.095 0.000 0.954 60 D HN 0.269 8.731 8.370 0.154 0.000 0.455 61 R N -3.558 117.016 120.500 0.122 0.000 2.313 61 R HA -0.054 4.370 4.340 0.141 0.000 0.199 61 R C 0.864 177.215 176.300 0.085 0.000 0.958 61 R CA 0.656 56.823 56.100 0.113 0.000 1.047 61 R CB -0.241 30.114 30.300 0.092 0.000 0.955 61 R HN -0.554 7.762 8.270 0.099 0.014 0.481 62 N N -1.553 117.202 118.700 0.092 0.000 2.672 62 N HA 0.023 4.795 4.740 0.052 0.000 0.229 62 N C -0.584 174.983 175.510 0.096 0.000 1.043 62 N CA 0.684 53.779 53.050 0.076 0.000 0.932 62 N CB 2.420 40.946 38.487 0.065 0.000 1.500 62 N HN -0.354 7.889 8.380 0.113 0.205 0.445 63 V N 3.789 123.787 119.914 0.140 0.000 2.461 63 V HA 0.348 4.533 4.120 0.109 0.000 0.275 63 V C -2.279 173.908 176.094 0.154 0.000 1.047 63 V CA -2.877 59.508 62.300 0.142 0.000 0.955 63 V CB 1.723 33.657 31.823 0.185 0.000 0.988 63 V HN 0.189 8.370 8.190 0.165 0.108 0.471 64 P HA 0.220 4.831 4.420 0.319 0.000 0.268 64 P C -1.584 175.782 177.300 0.110 0.000 1.541 64 P CA -0.917 62.275 63.100 0.154 0.000 1.093 64 P CB -1.247 30.475 31.700 0.036 0.000 1.551 65 F N 6.296 126.201 119.950 -0.075 0.000 2.404 65 F HA 0.096 4.590 4.527 -0.055 0.000 0.345 65 F C -2.007 173.723 175.800 -0.118 0.000 1.110 65 F CA -0.434 57.500 58.000 -0.111 0.000 1.130 65 F CB 2.536 41.459 39.000 -0.128 0.000 1.129 65 F HN -0.438 7.927 8.300 0.108 0.000 0.500 66 K N 4.147 124.401 120.400 -0.242 0.000 2.469 66 K HA 0.506 4.874 4.320 -0.067 -0.088 0.254 66 K C -1.805 174.608 176.600 -0.312 0.000 0.939 66 K CA -1.567 54.590 56.287 -0.216 0.000 0.812 66 K CB 2.301 34.632 32.500 -0.282 0.000 1.301 66 K HN -0.078 7.755 8.250 -0.696 0.000 0.433 67 F N -2.752 117.080 119.950 -0.197 0.000 2.631 67 F HA 0.315 4.624 4.527 -0.365 0.000 0.350 67 F C -2.386 173.164 175.800 -0.417 0.000 1.080 67 F CA -2.308 55.515 58.000 -0.294 0.000 1.026 67 F CB 1.833 40.724 39.000 -0.183 0.000 1.347 67 F HN 0.233 7.959 8.300 -0.956 0.000 0.501 68 H N -2.430 116.821 119.070 0.300 0.000 2.569 68 H HA 0.552 5.368 4.556 0.108 -0.196 0.357 68 H C -0.296 175.225 175.328 0.322 0.000 1.153 68 H CA -1.083 55.086 56.048 0.201 0.000 1.193 68 H CB 2.921 32.743 29.762 0.099 0.000 1.602 68 H HN -0.169 8.470 8.280 0.304 -0.177 0.523 69 L N 1.036 122.481 121.223 0.371 0.000 2.410 69 L HA -0.160 4.398 4.340 0.364 0.000 0.273 69 L C -0.174 176.826 176.870 0.216 0.000 1.144 69 L CA 0.030 55.055 54.840 0.308 0.000 0.863 69 L CB 0.400 42.612 42.059 0.255 0.000 1.140 69 L HN 0.194 8.616 8.230 0.319 0.000 0.463 70 E N 0.436 120.738 120.200 0.169 0.000 2.252 70 E HA -0.341 4.069 4.350 0.100 0.000 0.199 70 E C -0.738 175.927 176.600 0.107 0.000 1.352 70 E CA 1.449 57.922 56.400 0.121 0.000 0.682 70 E CB -2.145 27.624 29.700 0.116 0.000 1.142 70 E HN 0.390 8.850 8.360 0.167 0.000 0.367 71 Q N -1.143 118.722 119.800 0.109 0.000 2.159 71 Q HA 0.220 4.603 4.340 0.071 0.000 0.217 71 Q C 0.609 176.653 176.000 0.074 0.000 0.818 71 Q CA -0.066 55.793 55.803 0.093 0.000 1.008 71 Q CB 0.780 29.600 28.738 0.137 0.000 1.148 71 Q HN 0.336 8.672 8.270 0.110 0.000 0.491 72 G N -0.074 108.770 108.800 0.073 0.000 2.253 72 G HA2 -0.453 3.553 3.960 0.076 0.000 0.251 72 G HA3 -0.453 3.553 3.960 0.076 0.000 0.251 72 G C 0.110 175.077 174.900 0.112 0.000 0.998 72 G CA 1.068 46.217 45.100 0.081 0.000 0.621 72 G HN -0.227 8.032 8.290 0.074 0.075 0.524 73 E N -1.704 118.544 120.200 0.081 0.000 2.158 73 E HA -0.155 4.297 4.350 0.170 0.000 0.191 73 E C 0.240 176.882 176.600 0.071 0.000 0.982 73 E CA 1.168 57.617 56.400 0.082 0.000 0.823 73 E CB 0.179 29.867 29.700 -0.020 0.000 0.766 73 E HN 0.225 8.520 8.360 0.063 0.103 0.468 74 V N -4.628 115.263 119.914 -0.039 0.000 2.407 74 V HA 0.210 4.398 4.120 0.113 0.000 0.278 74 V C -0.460 175.681 176.094 0.079 0.000 1.037 74 V CA -1.547 60.755 62.300 0.003 0.000 0.900 74 V CB 1.061 32.782 31.823 -0.169 0.000 0.983 74 V HN -0.681 7.493 8.190 -0.028 0.000 0.459 75 I N 2.794 123.414 120.570 0.084 0.000 3.025 75 I HA 0.104 4.253 4.170 -0.036 0.000 0.236 75 I C 0.098 176.203 176.117 -0.020 0.000 1.063 75 I CA 0.736 62.008 61.300 -0.046 0.000 1.476 75 I CB 0.124 37.991 38.000 -0.222 0.000 1.331 75 I HN 0.184 8.533 8.210 0.232 0.000 0.457 76 K N -2.482 117.886 120.400 -0.054 0.000 2.665 76 K HA 0.364 4.653 4.320 -0.053 0.000 0.197 76 K C 2.199 178.693 176.600 -0.177 0.000 1.463 76 K CA 0.580 56.815 56.287 -0.087 0.000 1.107 76 K CB 2.742 35.197 32.500 -0.075 0.000 1.584 76 K HN -0.600 7.596 8.250 -0.089 0.000 0.558 77 G N 0.369 108.995 108.800 -0.290 0.000 2.491 77 G HA2 -0.253 3.416 3.960 -0.484 0.000 0.218 77 G HA3 -0.253 3.323 3.960 -0.639 0.000 0.218 77 G C 1.128 175.821 174.900 -0.345 0.000 1.180 77 G CA 2.398 47.222 45.100 -0.460 0.000 0.774 77 G HN 0.217 8.348 8.290 -0.264 0.000 0.562 78 W N -1.069 120.199 121.300 -0.053 0.000 2.453 78 W HA -0.266 4.442 4.660 0.079 0.000 0.289 78 W C 1.166 177.696 176.519 0.018 0.000 1.215 78 W CA 3.445 60.790 57.345 0.000 0.000 1.297 78 W CB -0.625 28.749 29.460 -0.144 0.000 1.113 78 W HN -0.123 7.880 8.180 -0.295 0.000 0.551 79 D N 0.466 120.982 120.400 0.193 0.000 2.106 79 D HA -0.371 4.373 4.640 0.174 0.000 0.191 79 D C 2.049 178.396 176.300 0.078 0.000 0.997 79 D CA 3.411 57.487 54.000 0.128 0.000 0.834 79 D CB -0.247 40.592 40.800 0.066 0.000 0.956 79 D HN -0.366 8.038 8.370 0.165 0.065 0.448 80 I N -1.750 118.822 120.570 0.003 0.000 2.315 80 I HA -0.222 4.109 4.170 -0.012 -0.169 0.248 80 I C 1.514 177.631 176.117 -0.001 0.000 1.117 80 I CA 3.131 64.414 61.300 -0.028 0.000 1.404 80 I CB -0.025 37.909 38.000 -0.109 0.000 1.071 80 I HN -0.120 8.066 8.210 -0.039 0.000 0.419 81 C N -1.967 117.347 119.300 0.024 0.000 2.473 81 C HA -0.361 4.103 4.460 0.007 0.000 0.279 81 C C 2.391 177.432 174.990 0.085 0.000 1.250 81 C CA 3.109 62.157 59.018 0.050 0.000 1.713 81 C CB 0.353 28.147 27.740 0.091 0.000 2.066 81 C HN -0.567 7.581 8.230 0.023 0.096 0.474 82 V N -1.372 118.637 119.914 0.158 0.000 2.548 82 V HA -0.269 3.916 4.120 0.109 0.000 0.249 82 V C 1.771 177.918 176.094 0.089 0.000 1.055 82 V CA 3.555 65.944 62.300 0.149 0.000 1.065 82 V CB -1.192 30.787 31.823 0.259 0.000 0.681 82 V HN 0.454 8.772 8.190 0.212 0.000 0.462 83 S N -0.502 115.253 115.700 0.091 0.000 2.607 83 S HA -0.116 4.598 4.470 0.072 -0.200 0.224 83 S C -0.198 174.417 174.600 0.025 0.000 0.969 83 S CA 1.431 59.670 58.200 0.065 0.000 0.927 83 S CB -0.606 62.637 63.200 0.072 0.000 0.772 83 S HN -0.045 8.329 8.310 0.107 0.000 0.533 84 S N -0.510 115.197 115.700 0.011 0.000 2.952 84 S HA 0.198 4.659 4.470 -0.014 0.000 0.251 84 S C -0.984 173.599 174.600 -0.029 0.000 1.021 84 S CA -1.299 56.894 58.200 -0.012 0.000 1.067 84 S CB 0.228 63.420 63.200 -0.012 0.000 1.002 84 S HN -0.559 7.560 8.310 0.025 0.206 0.574 85 M N 1.088 120.662 119.600 -0.043 0.000 2.310 85 M HA 0.144 4.709 4.480 -0.047 -0.113 0.241 85 M C -1.329 174.885 176.300 -0.143 0.000 1.162 85 M CA -0.182 55.076 55.300 -0.070 0.000 0.958 85 M CB 2.036 34.603 32.600 -0.054 0.000 1.348 85 M HN -0.774 7.339 8.290 -0.032 0.157 0.541 86 R N -4.159 116.242 120.500 -0.165 0.000 2.707 86 R HA 0.224 4.330 4.340 -0.389 0.000 0.272 86 R C 0.166 176.333 176.300 -0.222 0.000 1.011 86 R CA -0.797 55.159 56.100 -0.240 0.000 0.893 86 R CB 3.301 33.522 30.300 -0.131 0.000 1.233 86 R HN 0.096 8.297 8.270 -0.115 0.000 0.464 87 K N 1.005 121.243 120.400 -0.270 0.000 2.442 87 K HA -0.259 4.269 4.320 -0.091 -0.263 0.198 87 K C -0.571 176.024 176.600 -0.008 0.000 1.042 87 K CA 2.275 58.510 56.287 -0.086 0.000 0.958 87 K CB 0.215 32.796 32.500 0.136 0.000 0.766 87 K HN 0.279 8.316 8.250 -0.356 0.000 0.474 88 N N -5.132 113.555 118.700 -0.021 0.000 2.351 88 N HA 0.133 4.880 4.740 0.012 0.000 0.254 88 N C -1.045 174.461 175.510 -0.006 0.000 1.241 88 N CA -0.304 52.747 53.050 0.002 0.000 0.883 88 N CB 0.932 39.427 38.487 0.014 0.000 1.202 88 N HN -0.110 8.178 8.380 -0.050 0.062 0.512 89 E N 0.442 120.629 120.200 -0.021 0.000 2.339 89 E HA 0.365 4.712 4.350 -0.005 0.000 0.262 89 E C -2.940 173.657 176.600 -0.005 0.000 0.934 89 E CA -1.911 54.480 56.400 -0.016 0.000 0.802 89 E CB 3.782 33.462 29.700 -0.033 0.000 1.275 89 E HN -0.294 7.889 8.360 -0.037 0.155 0.427 90 K N 1.391 121.793 120.400 0.003 0.000 2.561 90 K HA 0.402 4.733 4.320 0.019 0.000 0.254 90 K C -2.223 174.379 176.600 0.003 0.000 0.942 90 K CA -0.265 56.031 56.287 0.014 0.000 0.818 90 K CB 3.404 35.920 32.500 0.027 0.000 1.306 90 K HN -0.245 8.006 8.250 0.001 0.000 0.435 91 C N 3.749 123.051 119.300 0.004 0.000 2.898 91 C HA 0.627 5.133 4.460 -0.055 -0.079 0.304 91 C C -1.985 172.991 174.990 -0.024 0.000 1.237 91 C CA -1.508 57.493 59.018 -0.029 0.000 1.529 91 C CB 4.339 32.059 27.740 -0.034 0.000 2.021 91 C HN 0.172 8.416 8.230 0.024 0.000 0.474 92 L N 1.666 122.835 121.223 -0.089 0.000 2.272 92 L HA 0.347 4.684 4.340 -0.005 0.000 0.289 92 L C -1.806 175.009 176.870 -0.091 0.000 1.032 92 L CA -0.919 53.872 54.840 -0.081 0.000 0.810 92 L CB 2.055 44.017 42.059 -0.162 0.000 1.205 92 L HN 0.634 8.774 8.230 -0.151 0.000 0.422 93 V N 5.187 125.076 119.914 -0.042 0.000 2.630 93 V HA 0.454 4.622 4.120 -0.110 -0.114 0.305 93 V C -1.908 174.105 176.094 -0.135 0.000 1.046 93 V CA -2.815 59.434 62.300 -0.085 0.000 0.934 93 V CB 3.647 35.438 31.823 -0.055 0.000 1.003 93 V HN 0.111 8.316 8.190 0.024 0.000 0.451 94 R N 7.065 127.477 120.500 -0.147 0.000 2.207 94 R HA 0.397 4.794 4.340 -0.179 -0.165 0.334 94 R C -0.037 176.195 176.300 -0.114 0.000 1.013 94 R CA -2.982 53.040 56.100 -0.130 0.000 0.858 94 R CB -0.031 30.241 30.300 -0.046 0.000 1.094 94 R HN 0.583 8.765 8.270 -0.147 0.000 0.457 95 I N 8.078 128.506 120.570 -0.237 0.000 2.287 95 I HA 0.027 4.099 4.170 -0.164 0.000 0.290 95 I C -1.410 174.617 176.117 -0.150 0.000 1.069 95 I CA -1.332 59.819 61.300 -0.248 0.000 1.237 95 I CB 0.001 37.719 38.000 -0.469 0.000 1.418 95 I HN 0.955 8.859 8.210 -0.333 0.106 0.481 96 E N 7.757 127.915 120.200 -0.071 0.000 2.292 96 E HA 0.254 4.482 4.350 -0.203 0.000 0.258 96 E C 0.754 177.184 176.600 -0.282 0.000 1.115 96 E CA -1.970 54.262 56.400 -0.281 0.000 0.929 96 E CB 2.602 31.915 29.700 -0.644 0.000 1.161 96 E HN -0.146 8.347 8.360 0.222 0.000 0.453 97 S N 1.381 116.927 115.700 -0.256 0.000 2.359 97 S HA -0.388 4.016 4.470 -0.111 0.000 0.223 97 S C 1.528 176.015 174.600 -0.189 0.000 1.039 97 S CA 4.198 62.294 58.200 -0.173 0.000 1.042 97 S CB -0.239 62.876 63.200 -0.142 0.000 0.915 97 S HN 0.732 8.887 8.310 -0.257 0.000 0.439 98 M N -3.939 115.484 119.600 -0.295 0.000 2.492 98 M HA -0.050 4.345 4.480 -0.141 0.000 0.262 98 M C -0.419 175.811 176.300 -0.117 0.000 1.090 98 M CA 1.736 56.904 55.300 -0.221 0.000 1.110 98 M CB -0.373 32.085 32.600 -0.237 0.000 1.407 98 M HN -0.268 7.779 8.290 -0.406 0.000 0.470 99 Y N -1.634 118.558 120.300 -0.180 0.000 2.517 99 Y HA 0.022 4.443 4.550 -0.214 0.000 0.281 99 Y C 0.464 176.158 175.900 -0.343 0.000 1.125 99 Y CA -0.542 57.409 58.100 -0.248 0.000 1.283 99 Y CB 0.420 38.717 38.460 -0.272 0.000 1.042 99 Y HN -0.714 7.160 8.280 -0.387 0.174 0.547 100 G N -2.045 106.661 108.800 -0.158 0.000 3.212 100 G HA2 0.151 3.940 3.960 -0.284 0.000 0.188 100 G HA3 0.151 4.034 3.960 -0.127 0.000 0.188 100 G C -1.098 173.719 174.900 -0.139 0.000 1.254 100 G CA -1.309 43.681 45.100 -0.183 0.000 0.957 100 G HN -0.578 7.481 8.290 -0.134 0.150 0.596 101 Y N 0.644 120.982 120.300 0.062 0.000 2.955 101 Y HA 0.025 4.603 4.550 0.046 0.000 0.386 101 Y C 0.204 176.118 175.900 0.023 0.000 1.069 101 Y CA -0.080 58.052 58.100 0.054 0.000 1.764 101 Y CB -1.670 36.837 38.460 0.078 0.000 1.646 101 Y HN 0.252 8.702 8.280 0.284 0.000 0.486 102 G N 0.125 108.972 108.800 0.078 0.000 2.598 102 G HA2 -0.324 3.671 3.960 0.057 0.000 0.215 102 G HA3 -0.324 3.720 3.960 -0.008 -0.088 0.215 102 G C -0.329 174.595 174.900 0.041 0.000 1.131 102 G CA 1.231 46.355 45.100 0.040 0.000 0.785 102 G HN -0.111 8.092 8.290 0.009 0.092 0.539 103 D N -0.154 120.281 120.400 0.059 0.000 2.146 103 D HA -0.202 4.455 4.640 0.028 0.000 0.209 103 D C 1.306 177.660 176.300 0.090 0.000 0.973 103 D CA 1.711 55.745 54.000 0.056 0.000 0.860 103 D CB 0.112 40.936 40.800 0.040 0.000 1.015 103 D HN -0.321 8.025 8.370 0.063 0.062 0.465 104 E N -1.233 119.069 120.200 0.170 0.000 2.158 104 E HA -0.117 4.289 4.350 0.093 0.000 0.191 104 E C 1.065 177.715 176.600 0.083 0.000 0.982 104 E CA 0.441 56.925 56.400 0.140 0.000 0.823 104 E CB 0.657 30.480 29.700 0.205 0.000 0.766 104 E HN 0.024 8.538 8.360 0.257 0.000 0.468 105 G N -1.412 107.453 108.800 0.108 0.000 2.194 105 G HA2 -0.377 3.651 3.960 0.070 0.000 0.236 105 G HA3 -0.377 3.604 3.960 0.035 0.000 0.236 105 G C -0.748 174.166 174.900 0.024 0.000 0.987 105 G CA -0.062 45.074 45.100 0.059 0.000 0.635 105 G HN 0.039 8.440 8.290 0.185 0.000 0.520 106 C N 2.817 122.097 119.300 -0.033 0.000 2.345 106 C HA 0.088 4.491 4.460 -0.095 0.000 0.349 106 C C -0.301 174.637 174.990 -0.088 0.000 1.130 106 C CA -0.383 58.549 59.018 -0.143 0.000 1.574 106 C CB -0.530 27.007 27.740 -0.338 0.000 2.108 106 C HN -0.189 7.964 8.230 -0.019 0.065 0.516 107 G N 6.274 115.071 108.800 -0.006 0.000 3.175 107 G HA2 0.316 4.344 3.960 0.114 0.000 0.255 107 G HA3 0.316 4.341 3.960 0.108 0.000 0.255 107 G C -1.686 173.215 174.900 0.003 0.000 1.352 107 G CA -0.282 44.855 45.100 0.062 0.000 1.037 107 G HN -0.575 7.707 8.290 -0.014 0.000 0.556 108 E N -0.601 119.620 120.200 0.035 0.000 2.870 108 E HA 0.073 4.375 4.350 -0.079 0.000 0.185 108 E C 0.817 177.407 176.600 -0.016 0.000 1.084 108 E CA 0.129 56.509 56.400 -0.033 0.000 1.246 108 E CB 1.014 30.668 29.700 -0.078 0.000 1.382 108 E HN 0.091 8.520 8.360 0.115 0.000 0.492 109 S N 0.663 116.369 115.700 0.010 0.000 2.311 109 S HA -0.041 4.363 4.470 -0.111 0.000 0.209 109 S C -0.029 174.544 174.600 -0.046 0.000 1.029 109 S CA 1.217 59.361 58.200 -0.093 0.000 0.968 109 S CB 0.890 63.908 63.200 -0.304 0.000 0.946 109 S HN -0.370 7.997 8.310 0.095 0.000 0.450 110 I N -3.543 117.040 120.570 0.021 0.000 2.719 110 I HA 0.379 4.565 4.170 0.027 0.000 0.275 110 I C -3.139 173.026 176.117 0.081 0.000 1.228 110 I CA -2.789 58.537 61.300 0.044 0.000 1.035 110 I CB -0.060 37.965 38.000 0.042 0.000 1.286 110 I HN -0.473 7.785 8.210 0.080 0.000 0.531 111 P HA 0.254 4.727 4.420 0.089 0.000 0.253 111 P C -0.854 176.475 177.300 0.048 0.000 1.667 111 P CA -0.844 62.305 63.100 0.081 0.000 1.118 111 P CB -0.579 31.183 31.700 0.102 0.000 1.595 112 G N 1.712 110.531 108.800 0.033 0.000 4.864 112 G HA2 0.223 4.194 3.960 0.018 0.000 0.280 112 G HA3 0.223 4.193 3.960 0.017 0.000 0.280 112 G C -1.125 173.775 174.900 0.000 0.000 1.239 112 G CA -0.218 44.892 45.100 0.017 0.000 0.951 112 G HN -0.214 8.096 8.290 0.034 0.000 0.583 113 N N -2.412 116.283 118.700 -0.009 0.000 2.741 113 N HA -0.390 4.319 4.740 -0.052 0.000 0.251 113 N C -1.181 174.299 175.510 -0.050 0.000 1.112 113 N CA 0.864 53.891 53.050 -0.038 0.000 0.750 113 N CB -0.798 37.666 38.487 -0.038 0.000 1.119 113 N HN 0.068 8.450 8.380 0.003 0.000 0.561 114 S N -3.455 112.224 115.700 -0.034 0.000 2.654 114 S HA 0.120 4.565 4.470 -0.042 0.000 0.283 114 S C -0.585 173.977 174.600 -0.064 0.000 1.180 114 S CA -0.451 57.727 58.200 -0.037 0.000 1.021 114 S CB 1.642 64.839 63.200 -0.005 0.000 1.018 114 S HN -0.278 7.973 8.310 -0.017 0.049 0.532 115 V N 3.756 123.627 119.914 -0.072 0.000 2.432 115 V HA 0.065 4.317 4.120 -0.125 -0.207 0.271 115 V C -1.635 174.390 176.094 -0.115 0.000 1.046 115 V CA -0.845 61.395 62.300 -0.101 0.000 0.945 115 V CB 0.739 32.510 31.823 -0.088 0.000 0.992 115 V HN 0.220 8.375 8.190 -0.058 0.000 0.471 116 L N 7.668 128.773 121.223 -0.197 0.000 2.322 116 L HA 0.394 4.623 4.340 -0.186 0.000 0.269 116 L C -1.403 175.197 176.870 -0.449 0.000 1.012 116 L CA -1.389 53.270 54.840 -0.302 0.000 0.815 116 L CB 3.448 45.279 42.059 -0.380 0.000 1.295 116 L HN 0.541 8.534 8.230 -0.219 0.105 0.438 117 L N -1.975 118.973 121.223 -0.459 0.000 2.333 117 L HA 0.775 5.124 4.340 -0.330 -0.207 0.280 117 L C -0.912 175.773 176.870 -0.309 0.000 1.004 117 L CA -0.756 53.872 54.840 -0.354 0.000 0.820 117 L CB 1.171 43.115 42.059 -0.192 0.000 1.247 117 L HN 0.540 8.525 8.230 -0.409 0.000 0.416 118 F N 2.495 122.461 119.950 0.027 0.000 2.477 118 F HA 0.494 5.268 4.527 0.103 -0.185 0.335 118 F C -0.133 175.738 175.800 0.119 0.000 1.130 118 F CA -3.300 54.782 58.000 0.136 0.000 0.948 118 F CB 2.291 41.491 39.000 0.334 0.000 1.154 118 F HN 0.376 8.630 8.300 -0.076 0.000 0.439 119 E N 3.377 123.758 120.200 0.301 0.000 2.166 119 E HA 0.093 4.527 4.350 0.141 0.000 0.279 119 E C -0.819 175.927 176.600 0.244 0.000 1.095 119 E CA 0.295 56.814 56.400 0.199 0.000 0.888 119 E CB 0.396 30.183 29.700 0.144 0.000 1.041 119 E HN 1.030 9.461 8.360 0.300 0.109 0.414 120 I N 6.950 127.649 120.570 0.213 0.000 2.339 120 I HA 0.410 4.930 4.170 0.244 -0.204 0.290 120 I C -1.686 174.508 176.117 0.129 0.000 0.994 120 I CA -1.010 60.418 61.300 0.213 0.000 1.191 120 I CB 1.829 39.984 38.000 0.258 0.000 1.343 120 I HN -0.311 8.000 8.210 0.168 0.000 0.458 121 E N 7.232 127.499 120.200 0.112 0.000 2.185 121 E HA 0.349 4.731 4.350 0.052 0.000 0.261 121 E C -1.617 175.008 176.600 0.041 0.000 0.879 121 E CA -1.879 54.561 56.400 0.067 0.000 0.756 121 E CB 3.454 33.195 29.700 0.068 0.000 1.152 121 E HN -0.220 8.221 8.360 0.135 0.000 0.416 122 L N 9.264 130.496 121.223 0.014 0.000 2.356 122 L HA 0.139 4.480 4.340 0.002 0.000 0.282 122 L C -0.782 176.102 176.870 0.024 0.000 1.132 122 L CA -0.237 54.602 54.840 -0.002 0.000 0.923 122 L CB 0.005 42.027 42.059 -0.062 0.000 1.278 122 L HN 0.580 8.814 8.230 0.007 0.000 0.436 123 L N 2.572 123.821 121.223 0.044 0.000 2.307 123 L HA 0.367 4.743 4.340 0.060 0.000 0.211 123 L C 0.147 177.090 176.870 0.121 0.000 1.099 123 L CA 0.459 55.336 54.840 0.063 0.000 0.816 123 L CB 0.694 42.773 42.059 0.033 0.000 0.952 123 L HN -0.296 7.951 8.230 0.029 0.000 0.455 124 S N -0.911 114.877 115.700 0.147 0.000 2.540 124 S HA 0.312 4.925 4.470 0.239 0.000 0.275 124 S C -2.208 172.585 174.600 0.321 0.000 1.123 124 S CA -0.473 57.846 58.200 0.198 0.000 0.907 124 S CB 2.295 65.543 63.200 0.081 0.000 1.081 124 S HN -0.676 7.697 8.310 0.105 0.000 0.476 125 F N -0.343 119.616 119.950 0.017 0.000 2.773 125 F HA 0.828 5.527 4.527 0.038 -0.150 0.314 125 F C -2.243 173.575 175.800 0.030 0.000 1.160 125 F CA -1.306 56.712 58.000 0.030 0.000 0.920 125 F CB 2.635 41.655 39.000 0.033 0.000 1.323 125 F HN -0.030 8.345 8.300 0.125 0.000 0.457 126 R N -0.195 120.229 120.500 -0.126 0.000 2.745 126 R HA 0.215 4.244 4.340 -0.518 0.000 0.290 126 R C -1.939 174.344 176.300 -0.028 0.000 1.260 126 R CA -1.419 54.539 56.100 -0.236 0.000 1.045 126 R CB 1.826 32.035 30.300 -0.152 0.000 1.257 126 R HN 0.000 8.363 8.270 0.155 0.000 0.400 127 E N 2.880 123.071 120.200 -0.015 0.000 2.265 127 E HA -0.012 4.401 4.350 0.105 0.000 0.272 127 E C -1.314 175.291 176.600 0.008 0.000 1.067 127 E CA -0.028 56.406 56.400 0.057 0.000 0.900 127 E CB 0.070 29.823 29.700 0.087 0.000 1.017 127 E HN 0.259 8.549 8.360 -0.118 0.000 0.431 128 L N 4.741 125.983 121.223 0.032 0.000 2.287 128 L HA 0.242 4.576 4.340 -0.008 0.000 0.287 128 L C -1.190 175.634 176.870 -0.077 0.000 1.022 128 L CA -1.105 53.752 54.840 0.029 0.000 0.814 128 L CB 2.325 44.461 42.059 0.127 0.000 1.217 128 L HN 0.095 8.576 8.230 0.073 -0.208 0.420 129 E N 7.285 127.395 120.200 -0.151 0.000 1.865 129 E HA 0.013 4.037 4.350 -0.544 0.000 0.269 129 E C -1.010 175.369 176.600 -0.369 0.000 1.177 129 E CA -0.132 56.037 56.400 -0.385 0.000 0.932 129 E CB -0.434 29.090 29.700 -0.294 0.000 1.066 129 E HN 0.636 8.940 8.360 -0.094 0.000 0.405 130 H N 5.385 124.280 119.070 -0.292 0.000 2.482 130 H HA 0.382 4.827 4.556 -0.185 0.000 0.231 130 H C -1.299 173.963 175.328 -0.109 0.000 1.612 130 H CA -1.826 54.115 56.048 -0.179 0.000 1.279 130 H CB -1.259 28.453 29.762 -0.082 0.000 1.562 130 H HN 0.058 7.777 8.280 -0.935 0.000 0.553 131 H N 0.224 119.295 119.070 0.001 0.000 3.042 131 H HA 0.088 4.670 4.556 0.043 0.000 0.346 131 H C -1.463 173.874 175.328 0.015 0.000 1.294 131 H CA -1.095 54.966 56.048 0.022 0.000 1.141 131 H CB 0.826 30.606 29.762 0.030 0.000 1.872 131 H HN 0.243 8.274 8.280 -0.334 0.049 0.541 132 H N 1.398 120.621 119.070 0.256 0.000 2.848 132 H HA -0.005 4.652 4.556 0.168 0.000 0.341 132 H C -0.709 174.764 175.328 0.241 0.000 1.060 132 H CA 0.628 56.787 56.048 0.184 0.000 1.444 132 H CB 1.126 30.937 29.762 0.082 0.000 1.446 132 H HN 0.154 8.685 8.280 0.417 0.000 0.583 133 H N 4.859 124.051 119.070 0.203 0.000 2.782 133 H HA 0.116 4.807 4.556 0.225 0.000 0.285 133 H C 0.325 175.718 175.328 0.110 0.000 1.093 133 H CA -0.048 56.102 56.048 0.171 0.000 1.410 133 H CB 0.425 30.260 29.762 0.122 0.000 1.439 133 H HN 0.233 8.727 8.280 0.355 0.000 0.469 134 H N 4.834 123.846 119.070 -0.097 0.000 2.387 134 H HA -0.235 4.231 4.556 -0.151 0.000 0.299 134 H C -0.710 174.410 175.328 -0.347 0.000 1.090 134 H CA 1.629 57.563 56.048 -0.191 0.000 1.332 134 H CB 0.602 30.249 29.762 -0.191 0.000 1.386 134 H HN 0.515 8.800 8.280 0.008 0.000 0.516 135 H N 0.000 119.137 119.070 0.112 0.000 2.539 135 H HA 0.000 4.652 4.556 0.160 0.000 0.296 135 H CA 0.000 56.137 56.048 0.148 0.000 1.023 135 H CB 0.000 29.821 29.762 0.099 0.000 1.292 135 H HN 0.000 8.266 8.280 -0.023 0.000 0.496