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 2e9h_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMSV NVNRSVSDQF YRYKMPRLIA KVEGKGNGIK TVIVNMVDVA DATA SEQUENCE KALNRPPTYP TKYFGCELGA QTQFDVKNDR YIVNGSHEAN KLQDMLDGFI DATA SEQUENCE KKFVLCPECE NPETDLHVNP KKQTIGNSCK ACGYRGMLDT HHKLCTFILK DATA SEQUENCE NPPENSD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 1.796 117.495 115.700 -0.001 0.000 2.553 2 S HA -0.092 4.377 4.470 -0.001 0.000 0.293 2 S C 0.422 175.021 174.600 -0.001 0.000 1.296 2 S CA -0.071 58.128 58.200 -0.001 0.000 1.046 2 S CB 1.492 64.691 63.200 -0.002 0.000 0.810 2 S HN -0.170 8.140 8.310 -0.001 0.000 0.505 3 S N 3.246 118.945 115.700 -0.002 0.000 2.437 3 S HA -0.174 4.295 4.470 -0.001 0.000 0.304 3 S C 0.301 174.900 174.600 -0.003 0.000 1.167 3 S CA 0.481 58.680 58.200 -0.002 0.000 1.106 3 S CB -0.251 62.948 63.200 -0.003 0.000 1.099 3 S HN 0.142 8.451 8.310 -0.002 0.000 0.524 4 G N 5.373 114.171 108.800 -0.002 0.000 2.352 4 G HA2 -0.137 3.822 3.960 -0.003 0.000 0.324 4 G HA3 -0.137 3.821 3.960 -0.004 0.000 0.324 4 G C -1.731 173.168 174.900 -0.002 0.000 1.249 4 G CA -0.672 44.426 45.100 -0.003 0.000 1.053 4 G HN -0.177 8.112 8.290 -0.001 0.000 0.492 5 S N 0.029 115.728 115.700 -0.003 0.000 2.745 5 S HA 0.167 4.637 4.470 -0.000 0.000 0.292 5 S C 0.709 175.307 174.600 -0.002 0.000 1.133 5 S CA -1.348 56.851 58.200 -0.002 0.000 0.998 5 S CB 0.822 64.021 63.200 -0.001 0.000 1.087 5 S HN 0.046 8.354 8.310 -0.004 0.000 0.551 6 S N 1.170 116.869 115.700 -0.002 0.000 2.371 6 S HA 0.103 4.571 4.470 -0.003 0.000 0.219 6 S C -0.114 174.484 174.600 -0.004 0.000 1.040 6 S CA 0.357 58.556 58.200 -0.003 0.000 0.958 6 S CB 0.368 63.567 63.200 -0.002 0.000 0.860 6 S HN 0.149 8.459 8.310 -0.000 0.000 0.487 7 G N 0.883 109.681 108.800 -0.003 0.000 2.416 7 G HA2 0.242 4.198 3.960 -0.006 0.000 0.324 7 G HA3 0.242 4.200 3.960 -0.004 0.000 0.324 7 G C -2.331 172.567 174.900 -0.005 0.000 1.194 7 G CA -0.543 44.555 45.100 -0.004 0.000 0.922 7 G HN -0.141 8.148 8.290 -0.002 0.000 0.467 8 M N 2.497 122.093 119.600 -0.007 0.000 2.423 8 M HA 0.270 4.745 4.480 -0.008 0.000 0.335 8 M C -0.958 175.336 176.300 -0.011 0.000 1.177 8 M CA -0.510 54.785 55.300 -0.009 0.000 1.038 8 M CB 1.585 34.178 32.600 -0.011 0.000 1.641 8 M HN 0.174 8.459 8.290 -0.008 0.000 0.455 9 S N 3.105 118.797 115.700 -0.013 0.000 2.568 9 S HA 0.258 4.718 4.470 -0.017 0.000 0.302 9 S C -0.942 173.641 174.600 -0.029 0.000 1.082 9 S CA -1.013 57.176 58.200 -0.018 0.000 1.009 9 S CB 2.243 65.435 63.200 -0.014 0.000 1.069 9 S HN 0.051 8.354 8.310 -0.012 0.000 0.500 10 V N -2.659 117.232 119.914 -0.038 0.000 3.234 10 V HA 0.367 4.461 4.120 -0.043 0.000 0.317 10 V C -1.028 175.009 176.094 -0.095 0.000 1.081 10 V CA -3.026 59.244 62.300 -0.050 0.000 1.037 10 V CB 1.420 33.220 31.823 -0.038 0.000 1.148 10 V HN -0.095 8.075 8.190 -0.034 0.000 0.453 11 N N -0.611 118.019 118.700 -0.117 0.000 2.513 11 N HA -0.167 4.378 4.740 -0.325 0.000 0.268 11 N C 0.974 176.294 175.510 -0.316 0.000 1.180 11 N CA 1.148 54.047 53.050 -0.252 0.000 0.948 11 N CB 0.068 38.464 38.487 -0.153 0.000 1.083 11 N HN 0.093 8.427 8.380 -0.077 0.000 0.455 12 V N -0.218 119.348 119.914 -0.579 0.000 2.418 12 V HA -0.434 3.561 4.120 -0.208 0.000 0.258 12 V C -0.686 175.307 176.094 -0.168 0.000 1.088 12 V CA 3.059 65.144 62.300 -0.359 0.000 1.091 12 V CB -0.084 31.496 31.823 -0.406 0.000 0.669 12 V HN 0.194 7.817 8.190 -0.946 0.000 0.461 13 N N -5.795 112.817 118.700 -0.147 0.000 2.319 13 N HA 0.003 4.742 4.740 -0.002 0.000 0.305 13 N C -0.222 175.287 175.510 -0.002 0.000 1.103 13 N CA -1.471 51.574 53.050 -0.010 0.000 0.815 13 N CB 1.744 40.279 38.487 0.081 0.000 1.288 13 N HN -0.840 7.346 8.380 -0.275 0.030 0.493 14 R N 1.071 121.580 120.500 0.015 0.000 2.449 14 R HA 0.182 4.527 4.340 0.008 0.000 0.262 14 R C -0.684 175.634 176.300 0.030 0.000 1.006 14 R CA 0.052 56.163 56.100 0.018 0.000 1.104 14 R CB -1.179 29.135 30.300 0.023 0.000 1.206 14 R HN -0.056 8.430 8.270 0.022 -0.203 0.538 15 S N -2.350 113.376 115.700 0.043 0.000 2.524 15 S HA -0.003 4.489 4.470 0.038 0.000 0.222 15 S C -0.473 174.161 174.600 0.056 0.000 1.040 15 S CA -0.313 57.915 58.200 0.046 0.000 0.915 15 S CB 0.243 63.472 63.200 0.049 0.000 0.831 15 S HN -0.085 8.140 8.310 0.050 0.115 0.492 16 V N 3.392 123.352 119.914 0.077 0.000 2.546 16 V HA 0.003 4.173 4.120 0.082 0.000 0.284 16 V C -1.068 175.064 176.094 0.063 0.000 1.050 16 V CA 0.186 62.542 62.300 0.094 0.000 0.981 16 V CB 0.615 32.545 31.823 0.180 0.000 0.990 16 V HN -0.902 7.337 8.190 0.082 0.000 0.474 17 S N 6.147 121.877 115.700 0.049 0.000 2.457 17 S HA 0.189 4.668 4.470 0.015 0.000 0.237 17 S C -1.369 173.233 174.600 0.003 0.000 1.213 17 S CA -0.096 58.116 58.200 0.021 0.000 1.218 17 S CB 0.309 63.518 63.200 0.015 0.000 0.922 17 S HN 0.343 8.687 8.310 0.055 0.000 0.488 18 D N 0.783 121.188 120.400 0.008 0.000 2.614 18 D HA 0.275 4.848 4.640 -0.112 0.000 0.264 18 D C -1.378 174.855 176.300 -0.113 0.000 1.092 18 D CA -0.579 53.382 54.000 -0.064 0.000 1.071 18 D CB 3.076 43.886 40.800 0.018 0.000 1.443 18 D HN -0.576 7.760 8.370 0.045 0.061 0.528 19 Q N -2.288 117.319 119.800 -0.322 0.000 2.182 19 Q HA 0.148 4.423 4.340 -0.109 0.000 0.270 19 Q C -1.038 174.800 176.000 -0.269 0.000 0.861 19 Q CA -0.225 55.420 55.803 -0.263 0.000 1.098 19 Q CB 0.731 29.303 28.738 -0.278 0.000 1.188 19 Q HN 0.205 8.127 8.270 -0.580 0.000 0.464 20 F N -1.600 118.372 119.950 0.037 0.000 2.622 20 F HA 0.046 4.571 4.527 -0.004 0.000 0.288 20 F C 0.026 175.832 175.800 0.011 0.000 1.120 20 F CA -1.380 56.622 58.000 0.004 0.000 1.423 20 F CB 0.214 39.196 39.000 -0.029 0.000 1.127 20 F HN -0.361 7.853 8.300 -0.028 0.069 0.588 21 Y N 1.444 121.798 120.300 0.090 0.000 2.852 21 Y HA -0.160 4.366 4.550 -0.040 0.000 0.343 21 Y C 0.788 176.651 175.900 -0.061 0.000 1.280 21 Y CA 0.058 58.153 58.100 -0.009 0.000 1.604 21 Y CB 0.258 38.718 38.460 0.001 0.000 1.216 21 Y HN -0.583 7.873 8.280 0.293 0.000 0.541 22 R N 7.565 128.120 120.500 0.091 0.000 2.078 22 R HA -0.271 4.091 4.340 0.037 0.000 0.224 22 R C -0.609 175.766 176.300 0.124 0.000 1.149 22 R CA 1.115 57.202 56.100 -0.023 0.000 0.916 22 R CB 0.016 30.127 30.300 -0.315 0.000 0.821 22 R HN 0.060 8.236 8.270 -0.157 0.000 0.434 23 Y N -3.294 117.204 120.300 0.330 0.000 2.717 23 Y HA -0.025 4.591 4.550 0.110 0.000 0.330 23 Y C -1.030 174.866 175.900 -0.007 0.000 1.217 23 Y CA -0.860 57.346 58.100 0.177 0.000 1.506 23 Y CB 0.036 38.632 38.460 0.227 0.000 1.268 23 Y HN -0.237 7.685 8.280 -0.597 0.000 0.561 24 K N 2.584 123.053 120.400 0.114 0.000 2.482 24 K HA 0.377 4.619 4.320 -0.130 0.000 0.257 24 K C -1.208 175.385 176.600 -0.012 0.000 0.969 24 K CA -1.696 54.580 56.287 -0.019 0.000 0.842 24 K CB 4.026 36.526 32.500 -0.001 0.000 1.359 24 K HN -0.090 8.260 8.250 0.167 0.000 0.441 25 M N -1.773 117.801 119.600 -0.044 0.000 2.393 25 M HA 0.584 5.057 4.480 -0.011 0.000 0.299 25 M C -3.149 173.137 176.300 -0.023 0.000 1.103 25 M CA -2.897 52.387 55.300 -0.026 0.000 0.910 25 M CB 2.111 34.693 32.600 -0.031 0.000 1.659 25 M HN 0.213 8.459 8.290 -0.073 0.000 0.445 26 P HA 0.064 4.476 4.420 -0.012 0.000 0.271 26 P C -0.792 176.501 177.300 -0.012 0.000 1.226 26 P CA -0.464 62.629 63.100 -0.012 0.000 0.765 26 P CB 0.472 32.167 31.700 -0.008 0.000 0.835 27 R N 2.170 122.663 120.500 -0.012 0.000 2.488 27 R HA -0.190 4.147 4.340 -0.006 0.000 0.317 27 R C 0.157 176.452 176.300 -0.009 0.000 0.941 27 R CA 0.020 56.114 56.100 -0.009 0.000 1.076 27 R CB -0.480 29.813 30.300 -0.010 0.000 0.917 27 R HN 0.085 8.347 8.270 -0.013 0.000 0.407 28 L N 1.563 122.783 121.223 -0.004 0.000 2.499 28 L HA -0.088 4.242 4.340 -0.015 0.000 0.281 28 L C -1.194 175.660 176.870 -0.026 0.000 1.234 28 L CA 0.890 55.723 54.840 -0.012 0.000 0.839 28 L CB 0.855 42.917 42.059 0.005 0.000 1.104 28 L HN -0.035 8.198 8.230 0.005 0.000 0.500 29 I N -0.253 120.296 120.570 -0.035 0.000 2.433 29 I HA 0.146 4.294 4.170 -0.036 0.000 0.292 29 I C -1.205 174.878 176.117 -0.057 0.000 1.001 29 I CA -0.961 60.316 61.300 -0.039 0.000 1.119 29 I CB 2.172 40.154 38.000 -0.029 0.000 1.289 29 I HN 0.054 8.243 8.210 -0.035 0.000 0.438 30 A N 6.582 129.365 122.820 -0.062 0.000 2.318 30 A HA 0.318 4.586 4.320 -0.085 0.000 0.317 30 A C -1.459 176.092 177.584 -0.056 0.000 1.159 30 A CA -1.568 50.424 52.037 -0.075 0.000 0.799 30 A CB 1.647 20.590 19.000 -0.095 0.000 1.194 30 A HN 0.370 8.489 8.150 -0.051 0.000 0.479 31 K N 3.810 124.178 120.400 -0.053 0.000 2.164 31 K HA 0.448 4.743 4.320 -0.041 0.000 0.258 31 K C -1.752 174.818 176.600 -0.050 0.000 0.951 31 K CA -1.166 55.095 56.287 -0.044 0.000 0.844 31 K CB 2.480 34.959 32.500 -0.036 0.000 1.099 31 K HN -0.151 8.065 8.250 -0.057 0.000 0.435 32 V N 3.337 123.222 119.914 -0.049 0.000 2.841 32 V HA 0.747 5.044 4.120 -0.062 -0.214 0.310 32 V C -0.550 175.516 176.094 -0.046 0.000 1.090 32 V CA -2.377 59.889 62.300 -0.057 0.000 0.930 32 V CB 2.924 34.706 31.823 -0.069 0.000 1.014 32 V HN 0.245 8.409 8.190 -0.043 0.000 0.425 33 E N 3.670 123.843 120.200 -0.047 0.000 2.343 33 E HA 0.327 4.657 4.350 -0.034 0.000 0.270 33 E C -0.228 176.348 176.600 -0.039 0.000 0.895 33 E CA -1.578 54.799 56.400 -0.037 0.000 0.767 33 E CB 3.728 33.409 29.700 -0.032 0.000 1.248 33 E HN 0.292 8.620 8.360 -0.053 0.000 0.440 34 G N 0.994 109.774 108.800 -0.032 0.000 2.649 34 G HA2 -0.405 3.539 3.960 -0.027 0.000 0.281 34 G HA3 -0.405 3.537 3.960 -0.029 0.000 0.281 34 G C -1.774 173.104 174.900 -0.037 0.000 1.325 34 G CA 0.349 45.431 45.100 -0.031 0.000 0.916 34 G HN 0.110 8.383 8.290 -0.029 0.000 0.562 35 K N -1.617 118.763 120.400 -0.034 0.000 2.695 35 K HA 0.116 4.408 4.320 -0.047 0.000 0.255 35 K C -0.064 176.517 176.600 -0.033 0.000 1.016 35 K CA -0.384 55.880 56.287 -0.038 0.000 0.928 35 K CB 0.431 32.911 32.500 -0.033 0.000 1.235 35 K HN -0.022 8.211 8.250 -0.029 0.000 0.467 36 G N 5.624 114.401 108.800 -0.038 0.000 2.458 36 G HA2 -0.402 3.538 3.960 -0.033 0.000 0.237 36 G HA3 -0.402 3.542 3.960 -0.026 0.000 0.237 36 G C 0.015 174.900 174.900 -0.025 0.000 1.113 36 G CA 1.223 46.305 45.100 -0.030 0.000 0.655 36 G HN 0.435 8.697 8.290 -0.047 0.000 0.513 37 N N 3.547 122.233 118.700 -0.024 0.000 2.484 37 N HA 0.026 4.756 4.740 -0.017 0.000 0.245 37 N C 0.026 175.524 175.510 -0.021 0.000 1.184 37 N CA 0.216 53.255 53.050 -0.019 0.000 0.884 37 N CB -0.582 37.895 38.487 -0.017 0.000 1.182 37 N HN -0.324 7.918 8.380 -0.025 0.123 0.493 38 G N -1.666 107.119 108.800 -0.024 0.000 2.189 38 G HA2 -0.285 3.662 3.960 -0.021 0.000 0.113 38 G HA3 -0.285 3.662 3.960 -0.021 0.000 0.113 38 G C -1.280 173.600 174.900 -0.033 0.000 1.038 38 G CA -0.468 44.617 45.100 -0.024 0.000 0.704 38 G HN -0.680 7.469 8.290 -0.027 0.125 0.490 39 I N 1.377 121.920 120.570 -0.044 0.000 2.533 39 I HA 0.063 4.421 4.170 -0.055 -0.221 0.284 39 I C -1.770 174.303 176.117 -0.075 0.000 1.109 39 I CA -0.011 61.252 61.300 -0.061 0.000 1.412 39 I CB 0.766 38.721 38.000 -0.075 0.000 1.396 39 I HN -0.339 7.846 8.210 -0.042 0.000 0.543 40 K N 6.031 126.387 120.400 -0.073 0.000 2.532 40 K HA 0.663 5.120 4.320 -0.092 -0.192 0.265 40 K C -1.432 175.124 176.600 -0.073 0.000 0.948 40 K CA -1.938 54.307 56.287 -0.070 0.000 0.842 40 K CB 3.253 35.733 32.500 -0.034 0.000 1.392 40 K HN -0.255 7.956 8.250 -0.065 0.000 0.436 41 T N 4.715 119.230 114.554 -0.064 0.000 2.767 41 T HA 0.763 5.322 4.350 -0.067 -0.250 0.288 41 T C -0.739 173.939 174.700 -0.037 0.000 0.963 41 T CA -0.358 61.712 62.100 -0.051 0.000 1.019 41 T CB 1.054 69.916 68.868 -0.009 0.000 0.923 41 T HN 0.061 8.272 8.240 -0.048 0.000 0.468 42 V N 7.910 127.796 119.914 -0.047 0.000 2.304 42 V HA 0.277 4.381 4.120 -0.027 0.000 0.278 42 V C -0.569 175.495 176.094 -0.050 0.000 1.018 42 V CA -0.636 61.642 62.300 -0.037 0.000 0.814 42 V CB 0.944 32.750 31.823 -0.027 0.000 1.021 42 V HN 0.530 8.689 8.190 -0.052 0.000 0.440 43 I N 9.098 129.629 120.570 -0.065 0.000 2.624 43 I HA -0.144 4.164 4.170 -0.097 -0.196 0.307 43 I C 0.893 176.989 176.117 -0.036 0.000 1.191 43 I CA 0.640 61.891 61.300 -0.080 0.000 1.708 43 I CB -1.943 35.988 38.000 -0.115 0.000 1.521 43 I HN 0.337 8.511 8.210 -0.061 0.000 0.805 44 V N 6.441 126.337 119.914 -0.030 0.000 2.324 44 V HA -0.414 3.706 4.120 -0.000 0.000 0.250 44 V C 1.496 177.582 176.094 -0.013 0.000 1.060 44 V CA 3.736 66.028 62.300 -0.014 0.000 1.042 44 V CB -0.202 31.611 31.823 -0.017 0.000 0.650 44 V HN 0.146 8.286 8.190 -0.039 0.026 0.450 45 N N -2.073 116.611 118.700 -0.026 0.000 2.623 45 N HA -0.025 4.703 4.740 -0.020 0.000 0.263 45 N C -0.638 174.846 175.510 -0.044 0.000 1.218 45 N CA -0.908 52.126 53.050 -0.027 0.000 0.949 45 N CB -0.939 37.533 38.487 -0.024 0.000 1.270 45 N HN -0.566 7.789 8.380 -0.033 0.005 0.507 46 M N 0.601 120.164 119.600 -0.062 0.000 2.191 46 M HA -0.075 4.334 4.480 -0.118 0.000 0.262 46 M C 0.865 177.061 176.300 -0.172 0.000 1.083 46 M CA 2.378 57.592 55.300 -0.144 0.000 1.154 46 M CB -0.141 32.317 32.600 -0.237 0.000 1.344 46 M HN -0.554 7.607 8.290 -0.036 0.108 0.431 47 V N -1.148 118.703 119.914 -0.105 0.000 2.358 47 V HA -0.459 3.591 4.120 -0.117 0.000 0.246 47 V C 1.658 177.726 176.094 -0.043 0.000 1.047 47 V CA 3.623 65.884 62.300 -0.065 0.000 1.035 47 V CB -1.198 30.637 31.823 0.021 0.000 0.658 47 V HN 0.255 8.417 8.190 -0.047 0.000 0.452 48 D N -0.969 119.413 120.400 -0.029 0.000 2.095 48 D HA -0.262 4.372 4.640 -0.011 0.000 0.192 48 D C 2.443 178.728 176.300 -0.024 0.000 0.990 48 D CA 3.639 57.628 54.000 -0.019 0.000 0.836 48 D CB -0.356 40.436 40.800 -0.014 0.000 0.979 48 D HN -0.038 8.316 8.370 -0.027 0.000 0.447 49 V N -2.091 117.805 119.914 -0.030 0.000 2.277 49 V HA -0.556 3.554 4.120 -0.017 0.000 0.253 49 V C 1.631 177.707 176.094 -0.029 0.000 1.067 49 V CA 3.728 66.012 62.300 -0.026 0.000 1.047 49 V CB -0.683 31.124 31.823 -0.027 0.000 0.649 49 V HN -0.864 7.306 8.190 -0.033 0.000 0.447 50 A N -0.030 122.759 122.820 -0.052 0.000 1.852 50 A HA -0.448 3.851 4.320 -0.035 0.000 0.217 50 A C 2.122 179.700 177.584 -0.009 0.000 1.215 50 A CA 3.086 55.097 52.037 -0.042 0.000 0.641 50 A CB -0.912 18.041 19.000 -0.079 0.000 0.838 50 A HN -0.641 7.462 8.150 -0.073 0.003 0.450 51 K N -0.902 119.492 120.400 -0.010 0.000 2.071 51 K HA -0.419 3.906 4.320 0.008 0.000 0.217 51 K C 2.808 179.409 176.600 0.001 0.000 1.054 51 K CA 2.835 59.123 56.287 0.001 0.000 0.937 51 K CB -0.510 31.991 32.500 0.001 0.000 0.719 51 K HN -0.442 7.796 8.250 -0.020 0.000 0.454 52 A N -1.750 121.068 122.820 -0.003 0.000 1.917 52 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 52 A C 1.337 178.917 177.584 -0.007 0.000 1.182 52 A CA 2.743 54.779 52.037 -0.003 0.000 0.633 52 A CB -0.391 18.608 19.000 -0.002 0.000 0.819 52 A HN -0.427 7.721 8.150 -0.006 -0.001 0.448 53 L N -4.866 116.358 121.223 0.002 0.000 2.627 53 L HA -0.020 4.317 4.340 -0.005 0.000 0.233 53 L C -0.542 176.335 176.870 0.011 0.000 1.144 53 L CA -0.373 54.472 54.840 0.010 0.000 0.892 53 L CB -0.459 41.624 42.059 0.040 0.000 1.039 53 L HN -0.455 7.665 8.230 0.003 0.111 0.442 54 N N -5.107 113.597 118.700 0.007 0.000 2.714 54 N HA -0.401 4.408 4.740 0.010 -0.064 0.250 54 N C -1.134 174.404 175.510 0.046 0.000 1.117 54 N CA 1.764 54.821 53.050 0.012 0.000 0.719 54 N CB -1.928 36.551 38.487 -0.013 0.000 1.081 54 N HN 0.016 8.155 8.380 0.003 0.242 0.557 55 R N -2.920 117.622 120.500 0.071 0.000 2.771 55 R HA 0.388 4.823 4.340 0.158 0.000 0.274 55 R C -3.202 173.164 176.300 0.110 0.000 0.987 55 R CA -2.762 53.423 56.100 0.142 0.000 0.908 55 R CB 2.335 32.763 30.300 0.213 0.000 1.213 55 R HN -0.632 7.632 8.270 0.051 0.036 0.468 56 P HA 0.264 4.691 4.420 0.012 0.000 0.272 56 P C -0.962 176.312 177.300 -0.042 0.000 1.223 56 P CA -1.749 61.370 63.100 0.032 0.000 0.784 56 P CB -0.028 31.676 31.700 0.007 0.000 0.923 57 P HA -0.025 4.186 4.420 -0.348 0.000 0.230 57 P C 0.392 177.443 177.300 -0.414 0.000 1.158 57 P CA 1.797 64.654 63.100 -0.405 0.000 0.769 57 P CB 0.152 31.407 31.700 -0.742 0.000 0.807 58 T N -0.699 113.757 114.554 -0.162 0.000 2.867 58 T HA -0.275 4.208 4.350 0.222 0.000 0.268 58 T C 1.833 176.466 174.700 -0.112 0.000 1.057 58 T CA 3.586 65.705 62.100 0.033 0.000 1.136 58 T CB -1.138 67.883 68.868 0.255 0.000 0.874 58 T HN 0.163 8.288 8.240 -0.091 0.061 0.466 59 Y N 2.635 122.875 120.300 -0.100 0.000 2.109 59 Y HA -0.103 4.405 4.550 -0.069 0.000 0.285 59 Y C -0.454 175.074 175.900 -0.620 0.000 1.131 59 Y CA 4.260 62.236 58.100 -0.207 0.000 1.121 59 Y CB -3.057 35.368 38.460 -0.058 0.000 0.987 59 Y HN -0.659 7.557 8.280 -0.067 0.024 0.495 60 P HA -0.035 3.372 4.420 -1.688 0.000 0.214 60 P C 1.611 178.514 177.300 -0.662 0.000 1.162 60 P CA 2.950 65.389 63.100 -1.100 0.000 0.874 60 P CB -0.226 30.914 31.700 -0.933 0.000 0.784 61 T N 1.011 115.345 114.554 -0.367 0.000 2.624 61 T HA -0.468 3.977 4.350 0.158 0.000 0.268 61 T C 1.981 176.717 174.700 0.059 0.000 1.041 61 T CA 4.918 66.958 62.100 -0.101 0.000 1.159 61 T CB -0.620 68.035 68.868 -0.355 0.000 0.863 61 T HN 0.171 8.066 8.240 -0.413 0.097 0.434 62 K N 1.166 121.605 120.400 0.064 0.000 2.032 62 K HA -0.273 4.150 4.320 0.172 0.000 0.209 62 K C 1.786 178.396 176.600 0.018 0.000 1.048 62 K CA 2.811 59.134 56.287 0.060 0.000 0.927 62 K CB -0.403 32.018 32.500 -0.131 0.000 0.712 62 K HN -0.814 7.434 8.250 -0.003 0.000 0.441 63 Y N 0.471 120.618 120.300 -0.254 0.000 2.053 63 Y HA -0.458 4.019 4.550 -0.121 0.000 0.277 63 Y C 1.663 177.475 175.900 -0.147 0.000 1.159 63 Y CA 3.560 61.500 58.100 -0.267 0.000 1.125 63 Y CB -0.189 37.950 38.460 -0.535 0.000 0.969 63 Y HN -0.892 7.231 8.280 -0.137 0.075 0.492 64 F N -2.834 117.089 119.950 -0.045 0.000 2.063 64 F HA -0.531 3.910 4.527 -0.145 0.000 0.297 64 F C 2.544 178.245 175.800 -0.166 0.000 1.099 64 F CA 4.304 62.227 58.000 -0.128 0.000 1.220 64 F CB -1.477 37.458 39.000 -0.109 0.000 0.972 64 F HN -0.117 7.950 8.300 -0.388 0.000 0.487 65 G N -2.678 106.189 108.800 0.110 0.000 2.476 65 G HA2 -0.431 3.562 3.960 0.055 0.000 0.218 65 G HA3 -0.431 3.574 3.960 0.074 0.000 0.218 65 G C 1.303 176.187 174.900 -0.028 0.000 1.164 65 G CA 2.107 47.237 45.100 0.050 0.000 0.768 65 G HN -0.109 8.282 8.290 0.162 -0.003 0.560 66 C N 1.636 120.891 119.300 -0.075 0.000 2.396 66 C HA -0.564 3.848 4.460 -0.079 0.000 0.281 66 C C 2.022 176.895 174.990 -0.194 0.000 1.208 66 C CA 4.311 63.253 59.018 -0.128 0.000 1.754 66 C CB 0.099 27.773 27.740 -0.110 0.000 2.044 66 C HN -0.620 7.504 8.230 -0.059 0.071 0.449 67 E N -1.642 118.368 120.200 -0.317 0.000 2.070 67 E HA -0.374 3.833 4.350 -0.237 0.000 0.197 67 E C 2.325 178.842 176.600 -0.138 0.000 1.004 67 E CA 2.597 58.844 56.400 -0.255 0.000 0.805 67 E CB -0.284 29.237 29.700 -0.299 0.000 0.744 67 E HN -0.536 7.539 8.360 -0.475 0.000 0.451 68 L N -3.325 117.823 121.223 -0.126 0.000 2.275 68 L HA -0.166 4.113 4.340 -0.102 0.000 0.215 68 L C 1.427 178.278 176.870 -0.031 0.000 1.119 68 L CA 1.288 56.065 54.840 -0.105 0.000 0.790 68 L CB 0.373 42.307 42.059 -0.207 0.000 0.919 68 L HN 0.258 8.306 8.230 -0.130 0.105 0.443 69 G N -3.547 105.229 108.800 -0.041 0.000 2.198 69 G HA2 -0.388 3.593 3.960 -0.032 0.000 0.257 69 G HA3 -0.388 3.563 3.960 -0.016 0.000 0.257 69 G C -1.043 173.866 174.900 0.014 0.000 1.042 69 G CA -0.064 45.025 45.100 -0.018 0.000 0.791 69 G HN 0.035 8.032 8.290 -0.068 0.252 0.502 70 A N -2.472 120.365 122.820 0.029 0.000 2.483 70 A HA 0.359 4.704 4.320 0.043 0.000 0.286 70 A C -1.970 175.647 177.584 0.055 0.000 1.207 70 A CA -1.418 50.651 52.037 0.053 0.000 0.764 70 A CB 2.241 21.297 19.000 0.093 0.000 1.341 70 A HN -0.198 7.964 8.150 0.019 0.000 0.428 71 Q N -2.465 117.370 119.800 0.059 0.000 2.256 71 Q HA 0.251 4.626 4.340 0.058 0.000 0.232 71 Q C -0.724 175.335 176.000 0.098 0.000 0.965 71 Q CA -0.980 54.862 55.803 0.065 0.000 0.908 71 Q CB 1.702 30.470 28.738 0.050 0.000 1.209 71 Q HN 0.101 8.405 8.270 0.056 0.000 0.489 72 T N -4.186 110.448 114.554 0.134 0.000 2.916 72 T HA 0.530 5.126 4.350 0.157 -0.151 0.305 72 T C -1.342 173.523 174.700 0.276 0.000 1.119 72 T CA -1.783 60.445 62.100 0.214 0.000 1.008 72 T CB 3.012 72.083 68.868 0.339 0.000 1.129 72 T HN -0.057 8.251 8.240 0.113 0.000 0.480 73 Q N 2.699 122.636 119.800 0.228 0.000 2.245 73 Q HA 0.344 4.818 4.340 0.224 0.000 0.256 73 Q C -1.918 174.209 176.000 0.212 0.000 0.942 73 Q CA -1.212 54.711 55.803 0.201 0.000 0.896 73 Q CB 2.842 31.613 28.738 0.056 0.000 1.272 73 Q HN 0.667 8.911 8.270 0.149 0.115 0.442 74 F N 3.289 123.164 119.950 -0.125 0.000 2.445 74 F HA 0.245 4.483 4.527 -0.482 0.000 0.348 74 F C -0.810 174.827 175.800 -0.271 0.000 1.125 74 F CA -1.070 56.776 58.000 -0.255 0.000 0.983 74 F CB 1.990 40.928 39.000 -0.103 0.000 1.198 74 F HN 0.286 8.767 8.300 0.301 0.000 0.436 75 D N 6.273 126.457 120.400 -0.360 0.000 2.408 75 D HA 0.300 4.879 4.640 -0.102 0.000 0.261 75 D C -0.674 175.476 176.300 -0.250 0.000 1.190 75 D CA -1.108 52.760 54.000 -0.220 0.000 0.910 75 D CB 1.137 41.830 40.800 -0.178 0.000 1.097 75 D HN -0.074 7.838 8.370 -0.764 0.000 0.522 76 V N 4.550 124.389 119.914 -0.124 0.000 2.407 76 V HA -0.427 3.651 4.120 -0.071 0.000 0.248 76 V C 1.939 178.010 176.094 -0.038 0.000 1.055 76 V CA 3.332 65.599 62.300 -0.056 0.000 1.049 76 V CB 0.100 31.936 31.823 0.023 0.000 0.662 76 V HN 0.508 8.661 8.190 -0.061 0.000 0.455 77 K N 0.562 120.939 120.400 -0.038 0.000 2.044 77 K HA -0.285 4.028 4.320 -0.011 0.000 0.210 77 K C 0.774 177.356 176.600 -0.030 0.000 1.049 77 K CA 2.681 58.953 56.287 -0.025 0.000 0.927 77 K CB -0.137 32.349 32.500 -0.023 0.000 0.713 77 K HN 0.118 8.329 8.250 -0.040 0.015 0.443 78 N N -5.119 113.550 118.700 -0.053 0.000 2.204 78 N HA 0.135 4.859 4.740 -0.026 0.000 0.219 78 N C -1.605 173.873 175.510 -0.053 0.000 1.151 78 N CA -0.123 52.900 53.050 -0.046 0.000 0.867 78 N CB 1.282 39.740 38.487 -0.049 0.000 1.043 78 N HN -0.713 7.816 8.380 -0.076 -0.194 0.516 79 D N -2.478 117.879 120.400 -0.071 0.000 2.782 79 D HA -0.358 4.267 4.640 -0.072 -0.029 0.231 79 D C -1.463 174.808 176.300 -0.048 0.000 1.163 79 D CA 1.682 55.664 54.000 -0.030 0.000 0.680 79 D CB -1.556 39.286 40.800 0.071 0.000 1.062 79 D HN -0.376 7.723 8.370 -0.076 0.225 0.425 80 R N -4.018 116.356 120.500 -0.210 0.000 2.294 80 R HA 0.259 4.595 4.340 -0.005 0.000 0.319 80 R C -1.761 174.321 176.300 -0.363 0.000 0.984 80 R CA -0.477 55.532 56.100 -0.152 0.000 0.861 80 R CB 0.977 31.214 30.300 -0.106 0.000 1.104 80 R HN -0.642 7.455 8.270 -0.245 0.027 0.451 81 Y N 2.336 122.538 120.300 -0.163 0.000 2.364 81 Y HA 0.510 5.066 4.550 -0.285 -0.177 0.340 81 Y C -0.640 175.170 175.900 -0.150 0.000 0.975 81 Y CA -1.529 56.426 58.100 -0.242 0.000 1.089 81 Y CB 2.628 40.877 38.460 -0.352 0.000 1.192 81 Y HN 0.306 8.682 8.280 0.159 0.000 0.454 82 I N 1.054 121.626 120.570 0.003 0.000 2.569 82 I HA 0.204 4.378 4.170 0.007 0.000 0.296 82 I C -1.393 174.753 176.117 0.048 0.000 1.028 82 I CA -0.945 60.364 61.300 0.015 0.000 1.082 82 I CB 3.611 41.612 38.000 0.003 0.000 1.264 82 I HN -0.055 8.135 8.210 -0.033 0.000 0.429 83 V N 5.866 125.805 119.914 0.042 0.000 2.376 83 V HA 0.311 4.600 4.120 0.102 -0.108 0.287 83 V C -1.146 175.003 176.094 0.090 0.000 1.015 83 V CA -2.460 59.886 62.300 0.078 0.000 0.834 83 V CB 0.362 32.218 31.823 0.054 0.000 1.001 83 V HN 1.069 9.269 8.190 0.018 0.000 0.428 84 N N 8.341 127.093 118.700 0.088 0.000 2.357 84 N HA -0.325 4.434 4.740 0.032 0.000 0.257 84 N C -0.067 175.504 175.510 0.102 0.000 1.250 84 N CA 2.018 55.108 53.050 0.067 0.000 0.862 84 N CB 0.448 38.970 38.487 0.059 0.000 1.066 84 N HN 0.502 8.836 8.380 0.091 0.102 0.468 85 G N 2.278 111.071 108.800 -0.011 0.000 2.479 85 G HA2 -0.202 3.678 3.960 -0.133 0.000 0.686 85 G HA3 -0.202 3.740 3.960 -0.030 0.000 0.686 85 G C -2.798 171.792 174.900 -0.515 0.000 1.295 85 G CA -0.690 44.314 45.100 -0.160 0.000 0.922 85 G HN -0.535 7.735 8.290 -0.034 0.000 0.582 86 S N 1.738 116.987 115.700 -0.753 0.000 2.433 86 S HA 0.613 4.805 4.470 -0.464 0.000 0.310 86 S C -1.071 172.965 174.600 -0.939 0.000 1.097 86 S CA -0.871 56.944 58.200 -0.642 0.000 1.103 86 S CB 1.605 64.628 63.200 -0.295 0.000 0.992 86 S HN 0.198 8.158 8.310 -0.584 0.000 0.469 87 H N 6.557 125.583 119.070 -0.074 0.000 3.083 87 H HA 0.345 4.863 4.556 -0.063 0.000 0.339 87 H C -1.667 173.602 175.328 -0.097 0.000 1.020 87 H CA -0.914 55.082 56.048 -0.087 0.000 1.360 87 H CB 2.694 32.383 29.762 -0.123 0.000 1.811 87 H HN 0.502 8.601 8.280 -0.301 0.000 0.493 88 E N 3.954 124.167 120.200 0.023 0.000 2.331 88 E HA 0.086 4.418 4.350 -0.029 0.000 0.272 88 E C 0.331 176.918 176.600 -0.022 0.000 1.036 88 E CA -0.699 55.694 56.400 -0.012 0.000 0.864 88 E CB 1.189 30.883 29.700 -0.011 0.000 1.035 88 E HN 0.044 8.426 8.360 0.037 0.000 0.408 89 A N 4.356 127.152 122.820 -0.039 0.000 1.929 89 A HA -0.470 3.804 4.320 -0.077 0.000 0.221 89 A C 1.150 178.722 177.584 -0.021 0.000 1.211 89 A CA 3.817 55.827 52.037 -0.045 0.000 0.657 89 A CB -0.504 18.475 19.000 -0.036 0.000 0.827 89 A HN 0.716 8.843 8.150 -0.039 0.000 0.462 90 N N -2.463 116.232 118.700 -0.008 0.000 2.060 90 N HA -0.430 4.313 4.740 0.006 0.000 0.195 90 N C 2.131 177.650 175.510 0.016 0.000 1.028 90 N CA 3.101 56.154 53.050 0.005 0.000 0.861 90 N CB -1.103 37.387 38.487 0.005 0.000 1.029 90 N HN -0.038 8.333 8.380 -0.012 0.001 0.428 91 K N 0.330 120.740 120.400 0.016 0.000 2.001 91 K HA -0.187 4.155 4.320 0.037 0.000 0.208 91 K C 2.158 178.778 176.600 0.034 0.000 1.048 91 K CA 2.130 58.434 56.287 0.029 0.000 0.932 91 K CB -0.115 32.409 32.500 0.039 0.000 0.715 91 K HN -0.441 7.732 8.250 0.010 0.083 0.437 92 L N -0.278 120.934 121.223 -0.019 0.000 2.021 92 L HA -0.526 3.772 4.340 -0.070 0.000 0.215 92 L C 2.175 179.136 176.870 0.150 0.000 1.074 92 L CA 3.260 58.063 54.840 -0.063 0.000 0.760 92 L CB -0.493 41.373 42.059 -0.321 0.000 0.889 92 L HN 0.027 8.236 8.230 -0.035 0.000 0.433 93 Q N -1.681 118.172 119.800 0.088 0.000 2.077 93 Q HA -0.431 3.993 4.340 0.141 0.000 0.206 93 Q C 2.394 178.468 176.000 0.124 0.000 0.989 93 Q CA 3.193 59.062 55.803 0.109 0.000 0.853 93 Q CB -1.005 27.766 28.738 0.054 0.000 0.907 93 Q HN 0.396 8.683 8.270 0.032 0.003 0.418 94 D N -0.072 120.388 120.400 0.101 0.000 2.092 94 D HA -0.261 4.428 4.640 0.082 0.000 0.193 94 D C 2.379 178.761 176.300 0.136 0.000 0.994 94 D CA 3.219 57.277 54.000 0.097 0.000 0.828 94 D CB -0.092 40.752 40.800 0.073 0.000 0.963 94 D HN -0.537 7.805 8.370 0.080 0.076 0.450 95 M N -2.203 117.504 119.600 0.178 0.000 2.106 95 M HA -0.399 4.194 4.480 0.189 0.000 0.259 95 M C 2.342 178.799 176.300 0.262 0.000 1.068 95 M CA 3.042 58.482 55.300 0.233 0.000 1.100 95 M CB -0.381 32.388 32.600 0.281 0.000 1.351 95 M HN -0.381 8.006 8.290 0.162 0.000 0.404 96 L N -1.398 119.976 121.223 0.251 0.000 2.093 96 L HA -0.292 3.957 4.340 -0.152 0.000 0.208 96 L C 1.113 178.025 176.870 0.070 0.000 1.085 96 L CA 2.225 57.084 54.840 0.032 0.000 0.755 96 L CB -0.476 41.610 42.059 0.045 0.000 0.904 96 L HN 0.234 8.682 8.230 0.363 0.000 0.435 97 D N -0.321 120.140 120.400 0.102 0.000 2.268 97 D HA -0.524 4.156 4.640 0.067 0.000 0.189 97 D C 1.702 178.044 176.300 0.071 0.000 1.010 97 D CA 4.056 58.104 54.000 0.079 0.000 0.862 97 D CB -0.335 40.509 40.800 0.074 0.000 0.943 97 D HN 0.181 8.439 8.370 0.125 0.187 0.451 98 G N -2.865 105.989 108.800 0.091 0.000 2.553 98 G HA2 -0.381 3.614 3.960 0.059 0.000 0.218 98 G HA3 -0.381 3.656 3.960 0.128 0.000 0.218 98 G C 1.803 176.716 174.900 0.023 0.000 1.195 98 G CA 1.868 47.014 45.100 0.077 0.000 0.779 98 G HN -0.613 7.748 8.290 0.119 0.000 0.577 99 F N 4.060 123.855 119.950 -0.258 0.000 2.095 99 F HA -0.308 4.129 4.527 -0.149 0.000 0.298 99 F C 0.810 176.541 175.800 -0.115 0.000 1.104 99 F CA 2.384 60.170 58.000 -0.356 0.000 1.232 99 F CB 0.380 38.848 39.000 -0.887 0.000 0.987 99 F HN -0.656 7.635 8.300 -0.014 0.000 0.475 100 I N -4.430 116.220 120.570 0.134 0.000 3.550 100 I HA -0.367 3.798 4.170 -0.009 0.000 0.295 100 I C 0.901 176.997 176.117 -0.034 0.000 1.291 100 I CA 1.612 62.946 61.300 0.056 0.000 1.298 100 I CB -1.361 36.708 38.000 0.114 0.000 1.026 100 I HN 0.040 8.302 8.210 0.197 0.066 0.491 101 K N -0.494 119.871 120.400 -0.057 0.000 2.370 101 K HA 0.081 4.380 4.320 -0.036 0.000 0.194 101 K C -0.705 175.821 176.600 -0.124 0.000 1.070 101 K CA 1.046 57.299 56.287 -0.057 0.000 0.998 101 K CB 1.563 34.051 32.500 -0.020 0.000 0.911 101 K HN -0.037 7.933 8.250 -0.056 0.246 0.533 102 K N -3.452 116.835 120.400 -0.189 0.000 2.353 102 K HA 0.101 4.258 4.320 -0.270 0.000 0.206 102 K C 2.023 178.360 176.600 -0.439 0.000 1.191 102 K CA 1.376 57.482 56.287 -0.302 0.000 0.897 102 K CB 0.389 32.695 32.500 -0.323 0.000 1.283 102 K HN -0.675 7.364 8.250 -0.175 0.106 0.477 103 F N -0.066 119.498 119.950 -0.643 0.000 2.031 103 F HA -0.308 3.871 4.527 -0.580 0.000 0.295 103 F C 1.549 177.019 175.800 -0.549 0.000 1.133 103 F CA 3.373 60.902 58.000 -0.784 0.000 1.188 103 F CB -0.049 37.969 39.000 -1.637 0.000 0.974 103 F HN -0.427 7.677 8.300 -0.326 0.000 0.473 104 V N -4.359 115.370 119.914 -0.307 0.000 2.227 104 V HA -0.241 3.805 4.120 -0.124 0.000 0.238 104 V C 1.024 177.047 176.094 -0.118 0.000 1.039 104 V CA 1.748 63.957 62.300 -0.151 0.000 0.990 104 V CB 0.007 31.791 31.823 -0.064 0.000 0.635 104 V HN -0.798 7.132 8.190 -0.435 0.000 0.453 105 L N -2.114 119.053 121.223 -0.094 0.000 2.473 105 L HA -0.259 4.114 4.340 -0.023 -0.046 0.265 105 L C -0.935 175.858 176.870 -0.128 0.000 1.243 105 L CA 0.323 55.126 54.840 -0.062 0.000 0.822 105 L CB 0.432 42.480 42.059 -0.018 0.000 1.101 105 L HN -0.803 7.373 8.230 -0.091 0.000 0.507 106 C N 1.395 120.626 119.300 -0.115 0.000 2.341 106 C HA 0.329 4.632 4.460 -0.262 0.000 0.338 106 C C -0.636 174.220 174.990 -0.223 0.000 1.257 106 C CA -3.342 55.558 59.018 -0.196 0.000 1.883 106 C CB 0.730 28.384 27.740 -0.143 0.000 2.334 106 C HN 0.122 8.291 8.230 -0.063 0.024 0.524 107 P HA 0.027 4.457 4.420 -0.203 -0.131 0.244 107 P C -1.277 175.882 177.300 -0.235 0.000 1.211 107 P CA 1.398 64.317 63.100 -0.302 0.000 0.760 107 P CB -0.274 31.177 31.700 -0.415 0.000 0.961 108 E N -2.647 117.425 120.200 -0.214 0.000 2.520 108 E HA 0.028 4.336 4.350 -0.069 0.000 0.201 108 E C 0.063 176.629 176.600 -0.055 0.000 0.894 108 E CA 1.199 57.540 56.400 -0.098 0.000 1.161 108 E CB 1.922 31.598 29.700 -0.041 0.000 1.137 108 E HN -0.045 8.044 8.360 -0.246 0.123 0.510 109 C N -4.352 114.914 119.300 -0.057 0.000 3.230 109 C HA 0.425 4.870 4.460 -0.025 0.000 0.300 109 C C -0.334 174.641 174.990 -0.025 0.000 1.292 109 C CA -1.516 57.484 59.018 -0.030 0.000 1.707 109 C CB 1.465 29.197 27.740 -0.012 0.000 2.181 109 C HN 0.007 8.187 8.230 -0.083 0.000 0.655 110 E N -0.913 119.262 120.200 -0.042 0.000 2.360 110 E HA -0.465 3.997 4.350 -0.039 -0.135 0.238 110 E C -1.301 175.323 176.600 0.041 0.000 1.186 110 E CA 1.345 57.738 56.400 -0.012 0.000 0.719 110 E CB -2.795 26.910 29.700 0.009 0.000 1.236 110 E HN 0.215 8.425 8.360 -0.077 0.104 0.386 111 N N -0.894 117.823 118.700 0.028 0.000 2.408 111 N HA 0.265 5.097 4.740 0.153 0.000 0.280 111 N C -1.441 174.100 175.510 0.051 0.000 1.002 111 N CA -2.992 50.106 53.050 0.082 0.000 0.907 111 N CB 1.666 40.193 38.487 0.066 0.000 1.161 111 N HN -0.674 7.719 8.380 -0.010 -0.020 0.488 112 P HA -0.046 4.366 4.420 -0.013 0.000 0.239 112 P C -1.132 176.118 177.300 -0.082 0.000 1.184 112 P CA 0.679 63.773 63.100 -0.010 0.000 0.760 112 P CB 0.428 32.124 31.700 -0.007 0.000 0.884 113 E N -1.243 118.920 120.200 -0.063 0.000 2.320 113 E HA 0.087 4.374 4.350 -0.106 0.000 0.234 113 E C -0.725 175.853 176.600 -0.036 0.000 1.290 113 E CA -0.712 55.647 56.400 -0.069 0.000 1.545 113 E CB -1.625 28.051 29.700 -0.041 0.000 1.379 113 E HN 0.166 8.404 8.360 -0.012 0.115 0.437 114 T N -4.318 110.210 114.554 -0.044 0.000 2.919 114 T HA 0.167 4.509 4.350 -0.014 0.000 0.282 114 T C -0.728 173.943 174.700 -0.049 0.000 1.020 114 T CA -1.715 60.363 62.100 -0.036 0.000 0.994 114 T CB 2.303 71.139 68.868 -0.053 0.000 1.180 114 T HN -0.832 7.267 8.240 -0.055 0.107 0.566 115 D N -1.212 119.156 120.400 -0.052 0.000 2.626 115 D HA 0.371 4.959 4.640 -0.087 0.000 0.278 115 D C -1.779 174.440 176.300 -0.135 0.000 1.211 115 D CA -0.402 53.538 54.000 -0.099 0.000 0.903 115 D CB 4.281 45.004 40.800 -0.129 0.000 1.408 115 D HN 0.062 8.416 8.370 -0.027 0.000 0.454 116 L N -2.224 118.878 121.223 -0.202 0.000 2.341 116 L HA 0.188 4.475 4.340 -0.087 0.000 0.267 116 L C -1.066 175.620 176.870 -0.307 0.000 1.009 116 L CA -0.848 53.895 54.840 -0.163 0.000 0.819 116 L CB 2.798 44.801 42.059 -0.094 0.000 1.323 116 L HN 0.101 8.213 8.230 -0.197 0.000 0.425 117 H N 0.554 119.647 119.070 0.037 0.000 2.637 117 H HA 0.427 5.015 4.556 0.053 0.000 0.363 117 H C -1.862 173.500 175.328 0.057 0.000 1.131 117 H CA -1.186 54.889 56.048 0.045 0.000 1.183 117 H CB 3.694 33.471 29.762 0.025 0.000 1.637 117 H HN 0.596 8.839 8.280 0.104 0.100 0.531 118 V N 2.612 122.632 119.914 0.177 0.000 2.588 118 V HA 0.122 4.317 4.120 0.124 0.000 0.304 118 V C -2.023 174.128 176.094 0.095 0.000 1.042 118 V CA -1.946 60.429 62.300 0.125 0.000 0.877 118 V CB 2.652 34.539 31.823 0.107 0.000 0.996 118 V HN 0.337 8.637 8.190 0.183 0.000 0.425 119 N N 9.250 127.994 118.700 0.072 0.000 2.479 119 N HA 0.489 5.256 4.740 0.046 0.000 0.261 119 N C -1.774 173.757 175.510 0.036 0.000 0.979 119 N CA -3.098 49.980 53.050 0.047 0.000 0.930 119 N CB 0.866 39.374 38.487 0.035 0.000 1.172 119 N HN -0.233 8.193 8.380 0.076 0.000 0.499 120 P HA 0.044 4.475 4.420 0.018 0.000 0.219 120 P C -0.297 177.012 177.300 0.015 0.000 1.150 120 P CA 1.518 64.629 63.100 0.018 0.000 0.814 120 P CB 0.711 32.418 31.700 0.012 0.000 0.787 121 K N -0.882 119.526 120.400 0.014 0.000 2.005 121 K HA -0.150 4.175 4.320 0.008 0.000 0.206 121 K C 1.494 178.100 176.600 0.011 0.000 1.044 121 K CA 2.025 58.318 56.287 0.010 0.000 0.942 121 K CB -0.100 32.404 32.500 0.006 0.000 0.727 121 K HN 0.174 8.413 8.250 0.015 0.020 0.439 122 K N -2.403 118.004 120.400 0.012 0.000 2.439 122 K HA -0.091 4.234 4.320 0.009 0.000 0.197 122 K C -0.091 176.521 176.600 0.020 0.000 1.041 122 K CA 0.245 56.540 56.287 0.012 0.000 0.970 122 K CB -0.513 31.993 32.500 0.009 0.000 0.773 122 K HN 0.004 8.262 8.250 0.013 0.000 0.479 123 Q N -4.284 115.532 119.800 0.025 0.000 2.439 123 Q HA -0.366 4.104 4.340 0.037 -0.108 0.325 123 Q C -1.688 174.338 176.000 0.043 0.000 1.372 123 Q CA 1.046 56.869 55.803 0.034 0.000 0.909 123 Q CB -2.997 25.758 28.738 0.028 0.000 1.167 123 Q HN -0.262 7.894 8.270 0.024 0.128 0.418 124 T N -7.686 106.897 114.554 0.048 0.000 2.952 124 T HA 0.326 4.713 4.350 0.063 0.000 0.305 124 T C -1.476 173.264 174.700 0.067 0.000 1.064 124 T CA -1.803 60.329 62.100 0.054 0.000 1.008 124 T CB 3.327 72.216 68.868 0.035 0.000 1.078 124 T HN -0.831 7.436 8.240 0.045 0.000 0.459 125 I N 2.927 123.545 120.570 0.081 0.000 2.499 125 I HA 0.467 4.839 4.170 0.104 -0.139 0.296 125 I C -0.257 175.897 176.117 0.062 0.000 0.992 125 I CA -0.791 60.563 61.300 0.091 0.000 1.297 125 I CB 1.565 39.635 38.000 0.117 0.000 1.410 125 I HN 0.642 8.902 8.210 0.084 0.000 0.507 126 G N 3.338 112.184 108.800 0.078 0.000 2.759 126 G HA2 0.340 4.467 3.960 0.034 0.000 0.297 126 G HA3 0.340 4.338 3.960 0.058 -0.003 0.297 126 G C -2.715 172.257 174.900 0.120 0.000 1.434 126 G CA 0.003 45.143 45.100 0.067 0.000 0.980 126 G HN 0.541 8.896 8.290 0.109 0.000 0.531 127 N N 1.363 120.120 118.700 0.096 0.000 2.459 127 N HA 0.366 5.268 4.740 0.146 -0.075 0.288 127 N C -1.484 174.142 175.510 0.194 0.000 1.186 127 N CA -2.069 51.056 53.050 0.124 0.000 0.917 127 N CB 2.965 41.459 38.487 0.010 0.000 1.219 127 N HN -0.219 8.206 8.380 0.075 0.000 0.525 128 S N -2.415 113.412 115.700 0.211 0.000 2.776 128 S HA 0.366 5.084 4.470 0.153 -0.157 0.284 128 S C -1.156 173.527 174.600 0.138 0.000 1.160 128 S CA -1.033 57.274 58.200 0.178 0.000 1.051 128 S CB 0.828 64.141 63.200 0.189 0.000 1.037 128 S HN -0.356 8.058 8.310 0.172 0.000 0.485 129 C N 6.752 126.139 119.300 0.145 0.000 2.365 129 C HA 0.293 4.791 4.460 0.063 0.000 0.351 129 C C -0.278 174.758 174.990 0.077 0.000 1.240 129 C CA -1.130 57.946 59.018 0.095 0.000 2.062 129 C CB 2.569 30.365 27.740 0.094 0.000 2.387 129 C HN 0.880 9.125 8.230 0.204 0.108 0.537 130 K N 6.182 126.612 120.400 0.052 0.000 2.287 130 K HA -0.031 4.314 4.320 0.041 0.000 0.199 130 K C 0.418 177.039 176.600 0.034 0.000 1.061 130 K CA 1.469 57.780 56.287 0.040 0.000 0.976 130 K CB 0.417 32.937 32.500 0.034 0.000 0.898 130 K HN 0.388 8.663 8.250 0.042 0.000 0.492 131 A N -0.799 122.040 122.820 0.032 0.000 1.881 131 A HA -0.232 4.104 4.320 0.027 0.000 0.219 131 A C 1.625 179.224 177.584 0.026 0.000 1.215 131 A CA 2.517 54.571 52.037 0.028 0.000 0.648 131 A CB -0.336 18.681 19.000 0.027 0.000 0.832 131 A HN 0.105 8.273 8.150 0.031 0.000 0.455 132 C N -6.427 112.893 119.300 0.033 0.000 2.487 132 C HA 0.107 4.582 4.460 0.025 0.000 0.311 132 C C 1.128 176.146 174.990 0.046 0.000 1.367 132 C CA -0.414 58.626 59.018 0.036 0.000 1.865 132 C CB 1.570 29.333 27.740 0.038 0.000 2.277 132 C HN -0.404 7.849 8.230 0.039 0.000 0.521 133 G N 2.269 111.110 108.800 0.068 0.000 2.610 133 G HA2 -0.282 3.858 3.960 0.051 0.000 0.136 133 G HA3 -0.282 3.700 3.960 0.036 0.000 0.136 133 G C -2.048 172.905 174.900 0.087 0.000 1.070 133 G CA -0.484 44.652 45.100 0.060 0.000 0.812 133 G HN -0.340 7.999 8.290 0.081 0.000 0.495 134 Y N -0.240 120.050 120.300 -0.017 0.000 2.409 134 Y HA 0.214 4.750 4.550 -0.023 0.000 0.339 134 Y C -2.403 173.483 175.900 -0.024 0.000 1.033 134 Y CA -0.686 57.401 58.100 -0.023 0.000 1.094 134 Y CB 2.280 40.722 38.460 -0.030 0.000 1.210 134 Y HN -0.831 7.574 8.280 0.208 0.000 0.456 135 R N 3.665 123.745 120.500 -0.700 0.000 2.710 135 R HA 0.784 5.239 4.340 -0.114 -0.184 0.270 135 R C -1.104 174.829 176.300 -0.611 0.000 1.021 135 R CA -1.109 54.742 56.100 -0.415 0.000 0.889 135 R CB 4.237 34.413 30.300 -0.207 0.000 1.243 135 R HN 0.220 7.811 8.270 -1.131 0.000 0.464 136 G N -0.362 108.294 108.800 -0.241 0.000 2.320 136 G HA2 0.038 3.903 3.960 -0.158 0.000 0.297 136 G HA3 0.038 3.877 3.960 -0.201 0.000 0.297 136 G C -3.384 171.499 174.900 -0.029 0.000 1.344 136 G CA 0.164 45.169 45.100 -0.158 0.000 0.851 136 G HN -0.215 8.011 8.290 -0.106 0.000 0.567 137 M N -0.335 119.254 119.600 -0.018 0.000 2.129 137 M HA 0.142 4.751 4.480 0.012 -0.121 0.348 137 M C -0.420 175.884 176.300 0.006 0.000 1.116 137 M CA -0.542 54.760 55.300 0.004 0.000 1.022 137 M CB 1.250 33.852 32.600 0.004 0.000 1.599 137 M HN 0.055 8.325 8.290 -0.033 0.000 0.449 138 L N 4.692 125.907 121.223 -0.014 0.000 2.513 138 L HA -0.113 4.180 4.340 -0.078 0.000 0.272 138 L C -0.036 176.836 176.870 0.003 0.000 1.187 138 L CA -0.161 54.641 54.840 -0.064 0.000 0.895 138 L CB 0.719 42.667 42.059 -0.184 0.000 1.147 138 L HN -0.266 7.868 8.230 -0.009 0.091 0.483 139 D N 2.036 122.446 120.400 0.016 0.000 2.819 139 D HA -0.252 4.421 4.640 0.056 0.000 0.236 139 D C -0.216 176.163 176.300 0.132 0.000 1.181 139 D CA 0.819 54.861 54.000 0.071 0.000 0.855 139 D CB 0.572 41.425 40.800 0.087 0.000 1.146 139 D HN 0.008 8.369 8.370 -0.015 0.000 0.540 140 T N 2.177 116.799 114.554 0.113 0.000 2.642 140 T HA -0.317 4.134 4.350 0.169 0.000 0.258 140 T C -0.011 174.819 174.700 0.216 0.000 1.022 140 T CA 0.971 63.159 62.100 0.146 0.000 1.266 140 T CB -0.468 68.450 68.868 0.083 0.000 0.987 140 T HN 0.030 8.317 8.240 0.077 0.000 0.518 141 H N 7.024 126.220 119.070 0.209 0.000 2.540 141 H HA -0.236 4.545 4.556 0.375 0.000 0.383 141 H C 0.300 175.801 175.328 0.290 0.000 1.859 141 H CA 1.443 57.679 56.048 0.314 0.000 1.451 141 H CB 1.228 31.199 29.762 0.349 0.000 1.584 141 H HN -0.119 8.407 8.280 0.410 0.000 0.575 142 H N -1.294 117.635 119.070 -0.235 0.000 2.273 142 H HA 0.026 4.552 4.556 -0.050 0.000 0.317 142 H C 1.186 176.540 175.328 0.043 0.000 1.062 142 H CA 2.710 58.690 56.048 -0.113 0.000 1.419 142 H CB 0.624 30.256 29.762 -0.217 0.000 1.442 142 H HN 0.366 8.284 8.280 -0.604 0.000 0.542 143 K N -1.553 119.000 120.400 0.254 0.000 2.190 143 K HA -0.039 4.385 4.320 0.173 0.000 0.202 143 K C 2.048 178.830 176.600 0.305 0.000 1.045 143 K CA 0.934 57.355 56.287 0.224 0.000 0.976 143 K CB 0.123 32.716 32.500 0.155 0.000 0.849 143 K HN -0.276 8.113 8.250 0.233 0.000 0.468 144 L N 0.599 122.095 121.223 0.454 0.000 1.987 144 L HA -0.505 4.020 4.340 0.308 0.000 0.230 144 L C 1.092 178.209 176.870 0.413 0.000 1.089 144 L CA 3.362 58.449 54.840 0.411 0.000 0.802 144 L CB -0.604 41.658 42.059 0.339 0.000 0.905 144 L HN -0.504 8.099 8.230 0.621 0.000 0.441 145 C N -2.714 116.824 119.300 0.398 0.000 2.353 145 C HA -0.611 4.032 4.460 0.306 0.000 0.272 145 C C 1.740 176.867 174.990 0.228 0.000 1.165 145 C CA 4.793 63.991 59.018 0.300 0.000 1.786 145 C CB -1.337 26.557 27.740 0.256 0.000 2.071 145 C HN 0.390 8.913 8.230 0.487 0.000 0.451 146 T N 0.845 115.524 114.554 0.209 0.000 2.699 146 T HA -0.423 3.991 4.350 0.106 0.000 0.268 146 T C 1.403 176.191 174.700 0.148 0.000 1.036 146 T CA 4.982 67.171 62.100 0.148 0.000 1.147 146 T CB -0.480 68.467 68.868 0.132 0.000 0.862 146 T HN -0.265 8.038 8.240 0.228 0.074 0.446 147 F N 2.382 122.367 119.950 0.058 0.000 2.128 147 F HA -0.258 4.261 4.527 -0.014 0.000 0.295 147 F C 0.969 176.785 175.800 0.027 0.000 1.100 147 F CA 3.362 61.369 58.000 0.012 0.000 1.260 147 F CB 0.085 39.071 39.000 -0.022 0.000 1.009 147 F HN -0.036 8.372 8.300 0.369 0.114 0.476 148 I N 0.136 120.721 120.570 0.024 0.000 2.118 148 I HA -0.634 3.429 4.170 -0.332 -0.092 0.241 148 I C 2.192 178.227 176.117 -0.137 0.000 1.070 148 I CA 4.009 65.265 61.300 -0.073 0.000 1.327 148 I CB -0.225 37.943 38.000 0.280 0.000 1.034 148 I HN -0.076 8.369 8.210 0.391 0.000 0.405 149 L N -1.807 119.400 121.223 -0.027 0.000 1.956 149 L HA -0.486 3.853 4.340 -0.002 0.000 0.216 149 L C 2.188 179.005 176.870 -0.090 0.000 1.073 149 L CA 2.729 57.554 54.840 -0.025 0.000 0.762 149 L CB -0.230 41.840 42.059 0.018 0.000 0.889 149 L HN 0.048 8.306 8.230 0.047 0.000 0.433 150 K N -2.826 117.505 120.400 -0.115 0.000 2.127 150 K HA -0.270 4.004 4.320 -0.078 0.000 0.208 150 K C 0.208 176.693 176.600 -0.193 0.000 1.047 150 K CA 2.261 58.471 56.287 -0.129 0.000 0.927 150 K CB 0.266 32.697 32.500 -0.115 0.000 0.716 150 K HN -0.551 7.647 8.250 -0.086 0.000 0.450 151 N N -3.735 114.756 118.700 -0.350 0.000 2.576 151 N HA 0.381 4.992 4.740 -0.214 0.000 0.269 151 N C -2.694 172.622 175.510 -0.324 0.000 1.058 151 N CA -2.777 50.060 53.050 -0.356 0.000 0.860 151 N CB 0.743 38.932 38.487 -0.497 0.000 1.249 151 N HN -0.312 7.693 8.380 -0.460 0.099 0.525 152 P HA 0.214 4.678 4.420 -0.047 -0.072 0.273 152 P C -1.581 175.682 177.300 -0.062 0.000 1.250 152 P CA -1.218 61.838 63.100 -0.074 0.000 0.793 152 P CB -0.335 31.350 31.700 -0.026 0.000 1.011 153 P HA 0.079 4.494 4.420 -0.008 0.000 0.272 153 P C -1.191 176.123 177.300 0.023 0.000 1.240 153 P CA -0.520 62.603 63.100 0.037 0.000 0.791 153 P CB 0.840 32.625 31.700 0.141 0.000 0.978 154 E N 0.787 121.004 120.200 0.029 0.000 2.338 154 E HA -0.096 4.263 4.350 0.015 0.000 0.272 154 E C -0.827 175.789 176.600 0.026 0.000 1.029 154 E CA 0.284 56.699 56.400 0.024 0.000 0.872 154 E CB 0.260 29.976 29.700 0.026 0.000 1.015 154 E HN 0.142 8.526 8.360 0.039 0.000 0.417 155 N N 3.269 121.981 118.700 0.021 0.000 2.458 155 N HA 0.110 4.863 4.740 0.020 0.000 0.271 155 N C -0.864 174.657 175.510 0.019 0.000 1.210 155 N CA 0.115 53.177 53.050 0.020 0.000 0.978 155 N CB 1.035 39.535 38.487 0.021 0.000 1.206 155 N HN 0.105 8.496 8.380 0.018 0.000 0.536 156 S N -1.128 114.583 115.700 0.018 0.000 2.599 156 S HA 0.418 4.897 4.470 0.015 0.000 0.294 156 S C -1.830 172.779 174.600 0.016 0.000 1.094 156 S CA -0.646 57.564 58.200 0.016 0.000 0.931 156 S CB 2.116 65.324 63.200 0.014 0.000 1.093 156 S HN 0.172 8.493 8.310 0.019 0.000 0.488 157 D N 0.000 120.409 120.400 0.014 0.000 6.856 157 D HA 0.000 4.649 4.640 0.015 0.000 0.175 157 D CA 0.000 54.008 54.000 0.014 0.000 0.868 157 D CB 0.000 40.807 40.800 0.012 0.000 0.688 157 D HN 0.000 8.378 8.370 0.013 0.000 0.683