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 1wg6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLKG EPDCYALSLE SSEQLTLEIP LNDSGSAGLG VSLKGNKSRE DATA SEQUENCE TGTDLGIFIK SIIHGGAAFK DGRLRMNDQL IAVNGETLLG KSNHEAMETL DATA SEQUENCE RRSMSMEGNI RGMIQLVILR RSGPSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.338 116.041 115.700 0.004 0.000 3.232 2 S HA -0.092 4.381 4.470 0.005 0.000 0.706 2 S C -1.830 172.772 174.600 0.005 0.000 0.765 2 S CA 0.749 58.952 58.200 0.004 0.000 1.402 2 S CB -0.273 62.929 63.200 0.003 0.000 1.062 2 S HN 0.484 8.797 8.310 0.004 0.000 0.744 3 S N 0.871 116.575 115.700 0.006 0.000 2.658 3 S HA 0.342 4.815 4.470 0.005 0.000 0.312 3 S C -0.347 174.258 174.600 0.008 0.000 1.006 3 S CA -0.109 58.094 58.200 0.006 0.000 0.855 3 S CB 1.847 65.051 63.200 0.005 0.000 1.053 3 S HN 0.512 8.826 8.310 0.007 0.000 0.455 4 G N 2.740 111.544 108.800 0.007 0.000 2.634 4 G HA2 0.777 4.743 3.960 0.011 0.000 0.309 4 G HA3 0.777 4.743 3.960 0.011 0.000 0.309 4 G C -2.057 172.846 174.900 0.006 0.000 1.299 4 G CA -0.385 44.720 45.100 0.009 0.000 0.798 4 G HN 0.413 8.707 8.290 0.006 0.000 0.490 5 S N -1.389 114.314 115.700 0.005 0.000 2.615 5 S HA 0.721 5.191 4.470 -0.000 0.000 0.269 5 S C -1.577 173.022 174.600 -0.001 0.000 1.161 5 S CA -0.222 57.978 58.200 0.000 0.000 0.817 5 S CB 2.354 65.552 63.200 -0.004 0.000 1.131 5 S HN 0.400 8.715 8.310 0.008 0.000 0.467 6 S N -0.277 115.420 115.700 -0.005 0.000 2.625 6 S HA 0.358 4.824 4.470 -0.007 0.000 0.271 6 S C -0.532 174.061 174.600 -0.011 0.000 1.161 6 S CA -0.159 58.037 58.200 -0.006 0.000 0.820 6 S CB 1.104 64.302 63.200 -0.002 0.000 1.137 6 S HN 0.328 8.634 8.310 -0.006 0.000 0.470 7 G N 1.624 110.416 108.800 -0.013 0.000 2.601 7 G HA2 -0.143 3.809 3.960 -0.012 0.000 0.224 7 G HA3 -0.143 3.808 3.960 -0.014 0.000 0.224 7 G C -1.191 173.696 174.900 -0.023 0.000 1.171 7 G CA -0.541 44.550 45.100 -0.015 0.000 1.009 7 G HN 0.051 8.334 8.290 -0.011 0.000 0.589 8 L N -0.016 121.193 121.223 -0.024 0.000 0.762 8 L HA -0.235 4.088 4.340 -0.029 0.000 0.363 8 L C -1.193 175.658 176.870 -0.030 0.000 1.004 8 L CA -0.119 54.702 54.840 -0.032 0.000 1.223 8 L CB 0.810 42.841 42.059 -0.046 0.000 0.295 8 L HN 0.242 8.460 8.230 -0.020 0.000 0.182 9 K N 4.388 124.771 120.400 -0.028 0.000 2.626 9 K HA 0.186 4.491 4.320 -0.025 0.000 0.223 9 K C -0.015 176.570 176.600 -0.025 0.000 0.992 9 K CA -0.068 56.205 56.287 -0.024 0.000 1.024 9 K CB -0.022 32.468 32.500 -0.017 0.000 1.225 9 K HN 0.232 8.466 8.250 -0.027 0.000 0.498 10 G N 4.438 113.219 108.800 -0.031 0.000 2.906 10 G HA2 -0.128 3.817 3.960 -0.024 0.000 0.196 10 G HA3 -0.128 3.817 3.960 -0.025 0.000 0.196 10 G C -1.123 173.752 174.900 -0.042 0.000 2.215 10 G CA -0.389 44.693 45.100 -0.030 0.000 1.518 10 G HN 0.327 8.596 8.290 -0.035 0.000 0.495 11 E N 1.155 121.326 120.200 -0.049 0.000 4.675 11 E HA -0.087 4.225 4.350 -0.064 0.000 0.163 11 E C -1.989 174.580 176.600 -0.052 0.000 1.720 11 E CA -0.478 55.882 56.400 -0.066 0.000 1.052 11 E CB 0.430 30.066 29.700 -0.106 0.000 1.047 11 E HN 0.364 8.698 8.360 -0.043 0.000 0.344 12 P HA 0.161 4.567 4.420 -0.023 0.000 0.232 12 P C -1.531 175.754 177.300 -0.025 0.000 1.738 12 P CA -0.148 62.936 63.100 -0.026 0.000 0.948 12 P CB -1.074 30.614 31.700 -0.020 0.000 1.943 13 D N -1.159 119.221 120.400 -0.033 0.000 2.842 13 D HA -0.038 4.598 4.640 -0.007 0.000 0.248 13 D C -0.445 175.837 176.300 -0.029 0.000 1.140 13 D CA -0.114 53.873 54.000 -0.023 0.000 0.728 13 D CB 1.793 42.578 40.800 -0.025 0.000 1.595 13 D HN -0.205 8.062 8.370 -0.042 0.078 0.450 14 C N 1.757 121.067 119.300 0.016 0.000 2.455 14 C HA -0.211 4.273 4.460 0.040 0.000 0.281 14 C C -0.734 174.314 174.990 0.096 0.000 1.237 14 C CA 1.848 60.903 59.018 0.061 0.000 1.726 14 C CB 0.631 28.426 27.740 0.092 0.000 2.068 14 C HN 0.290 8.537 8.230 0.027 0.000 0.466 15 Y N -2.780 117.521 120.300 0.001 0.000 2.393 15 Y HA -0.027 4.523 4.550 0.001 0.000 0.320 15 Y C -1.904 173.996 175.900 0.001 0.000 1.241 15 Y CA 0.260 58.361 58.100 0.001 0.000 1.122 15 Y CB 1.765 40.225 38.460 0.001 0.000 1.322 15 Y HN -0.396 7.968 8.280 0.140 0.000 0.441 16 A N 4.360 127.302 122.820 0.202 0.000 2.385 16 A HA 0.329 4.727 4.320 0.129 0.000 0.290 16 A C -1.555 176.112 177.584 0.138 0.000 1.094 16 A CA -0.140 51.976 52.037 0.131 0.000 0.729 16 A CB 1.055 20.089 19.000 0.056 0.000 1.194 16 A HN 0.097 8.319 8.150 0.119 0.000 0.442 17 L N 1.787 123.083 121.223 0.121 0.000 2.666 17 L HA 0.272 4.668 4.340 0.094 0.000 0.184 17 L C 0.516 177.416 176.870 0.051 0.000 1.092 17 L CA 0.235 55.130 54.840 0.092 0.000 0.857 17 L CB 0.680 42.796 42.059 0.095 0.000 1.281 17 L HN 0.343 8.634 8.230 0.102 0.000 0.489 18 S N 0.798 116.521 115.700 0.039 0.000 2.571 18 S HA 0.237 4.722 4.470 0.024 0.000 0.284 18 S C -1.289 173.324 174.600 0.021 0.000 1.128 18 S CA -0.560 57.654 58.200 0.024 0.000 0.970 18 S CB 1.363 64.572 63.200 0.016 0.000 1.039 18 S HN -0.411 7.924 8.310 0.041 0.000 0.485 19 L N 3.870 125.103 121.223 0.018 0.000 2.490 19 L HA -0.005 4.346 4.340 0.019 0.000 0.274 19 L C 0.693 177.570 176.870 0.012 0.000 1.201 19 L CA 0.490 55.339 54.840 0.015 0.000 0.869 19 L CB 0.398 42.465 42.059 0.013 0.000 1.123 19 L HN 0.232 8.471 8.230 0.017 0.000 0.484 20 E N 3.307 123.514 120.200 0.012 0.000 2.374 20 E HA 0.013 4.367 4.350 0.007 0.000 0.260 20 E C -1.097 175.508 176.600 0.007 0.000 1.101 20 E CA 0.484 56.889 56.400 0.008 0.000 0.907 20 E CB 0.335 30.040 29.700 0.009 0.000 1.014 20 E HN 0.300 8.669 8.360 0.014 0.000 0.427 21 S N 0.675 116.378 115.700 0.005 0.000 2.558 21 S HA 0.037 4.510 4.470 0.006 0.000 0.277 21 S C -0.568 174.035 174.600 0.004 0.000 1.143 21 S CA -1.171 57.032 58.200 0.005 0.000 0.865 21 S CB 1.824 65.026 63.200 0.004 0.000 1.102 21 S HN -0.295 8.017 8.310 0.004 0.000 0.454 22 S N 2.245 117.948 115.700 0.005 0.000 2.550 22 S HA -0.108 4.366 4.470 0.007 0.000 0.285 22 S C -0.297 174.304 174.600 0.002 0.000 1.326 22 S CA 0.646 58.849 58.200 0.005 0.000 1.037 22 S CB 0.184 63.388 63.200 0.007 0.000 0.838 22 S HN 0.193 8.507 8.310 0.006 0.000 0.519 23 E N 1.284 121.485 120.200 0.001 0.000 2.232 23 E HA 0.297 4.646 4.350 -0.003 0.000 0.264 23 E C -1.569 175.029 176.600 -0.005 0.000 0.973 23 E CA -0.996 55.403 56.400 -0.002 0.000 0.849 23 E CB 2.164 31.863 29.700 -0.002 0.000 1.198 23 E HN 0.047 8.410 8.360 0.004 0.000 0.407 24 Q N 1.848 121.643 119.800 -0.008 0.000 2.359 24 Q HA 0.599 5.106 4.340 -0.013 -0.175 0.274 24 Q C -1.701 174.291 176.000 -0.013 0.000 1.074 24 Q CA -1.392 54.404 55.803 -0.013 0.000 0.810 24 Q CB 2.788 31.516 28.738 -0.016 0.000 1.342 24 Q HN 0.233 8.498 8.270 -0.008 0.000 0.427 25 L N 5.509 126.723 121.223 -0.015 0.000 2.333 25 L HA 0.544 4.876 4.340 -0.015 0.000 0.269 25 L C -1.286 175.573 176.870 -0.019 0.000 1.010 25 L CA -1.058 53.773 54.840 -0.016 0.000 0.818 25 L CB 3.952 46.004 42.059 -0.013 0.000 1.306 25 L HN 0.012 8.232 8.230 -0.017 0.000 0.430 26 T N 4.382 118.924 114.554 -0.019 0.000 2.864 26 T HA 0.341 4.841 4.350 -0.023 -0.164 0.310 26 T C -1.192 173.495 174.700 -0.022 0.000 1.040 26 T CA -0.863 61.224 62.100 -0.021 0.000 0.977 26 T CB 0.681 69.538 68.868 -0.019 0.000 0.976 26 T HN 0.002 8.231 8.240 -0.018 0.000 0.459 27 L N 6.575 127.784 121.223 -0.023 0.000 2.317 27 L HA 0.291 4.615 4.340 -0.027 0.000 0.281 27 L C -1.580 175.275 176.870 -0.025 0.000 1.024 27 L CA -1.352 53.473 54.840 -0.025 0.000 0.810 27 L CB 1.130 43.173 42.059 -0.026 0.000 1.240 27 L HN -0.066 8.150 8.230 -0.023 0.000 0.427 28 E N 2.055 122.239 120.200 -0.026 0.000 2.145 28 E HA 0.334 4.821 4.350 -0.021 -0.149 0.270 28 E C -1.135 175.450 176.600 -0.026 0.000 0.906 28 E CA -1.547 54.839 56.400 -0.024 0.000 0.761 28 E CB 1.841 31.527 29.700 -0.022 0.000 1.116 28 E HN 0.314 8.656 8.360 -0.030 0.000 0.408 29 I N 5.637 126.195 120.570 -0.021 0.000 2.418 29 I HA 0.395 4.550 4.170 -0.025 0.000 0.287 29 I C -2.987 173.123 176.117 -0.013 0.000 1.008 29 I CA -3.047 58.242 61.300 -0.019 0.000 1.104 29 I CB 3.241 41.233 38.000 -0.014 0.000 1.264 29 I HN 0.650 8.849 8.210 -0.017 0.000 0.438 30 P HA 0.165 4.709 4.420 -0.008 -0.128 0.276 30 P C -1.099 176.200 177.300 -0.002 0.000 1.230 30 P CA -0.738 62.357 63.100 -0.008 0.000 0.776 30 P CB 0.504 32.198 31.700 -0.009 0.000 0.888 31 L N 1.112 122.334 121.223 -0.001 0.000 3.100 31 L HA 0.263 4.626 4.340 0.005 -0.020 0.259 31 L C -0.091 176.781 176.870 0.003 0.000 1.316 31 L CA -0.886 53.955 54.840 0.002 0.000 0.992 31 L CB -1.188 40.872 42.059 0.002 0.000 1.390 31 L HN 0.936 9.016 8.230 -0.003 0.149 0.550 32 N N 1.754 120.456 118.700 0.003 0.000 2.176 32 N HA -0.201 4.541 4.740 0.002 0.000 0.187 32 N C 1.742 177.255 175.510 0.005 0.000 1.043 32 N CA 3.443 56.495 53.050 0.003 0.000 0.851 32 N CB -0.012 38.477 38.487 0.002 0.000 1.018 32 N HN -0.041 8.286 8.380 0.002 0.054 0.436 33 D N -2.371 118.033 120.400 0.007 0.000 2.277 33 D HA 0.004 4.649 4.640 0.008 0.000 0.209 33 D C 1.559 177.866 176.300 0.011 0.000 0.970 33 D CA 1.948 55.953 54.000 0.009 0.000 0.874 33 D CB 0.300 41.107 40.800 0.011 0.000 0.982 33 D HN 0.146 8.520 8.370 0.008 0.000 0.504 34 S N -0.214 115.493 115.700 0.013 0.000 2.377 34 S HA -0.135 4.345 4.470 0.017 0.000 0.223 34 S C 2.049 176.656 174.600 0.012 0.000 1.030 34 S CA 2.222 60.431 58.200 0.015 0.000 0.970 34 S CB -0.440 62.771 63.200 0.018 0.000 0.830 34 S HN 0.125 8.443 8.310 0.012 0.000 0.473 35 G N 0.490 109.296 108.800 0.009 0.000 2.597 35 G HA2 -0.401 3.563 3.960 0.007 0.000 0.222 35 G HA3 -0.401 3.727 3.960 0.005 -0.165 0.222 35 G C 1.421 176.325 174.900 0.007 0.000 1.135 35 G CA 2.144 47.248 45.100 0.007 0.000 0.759 35 G HN 0.553 8.715 8.290 0.008 0.133 0.595 36 S N 1.552 117.256 115.700 0.007 0.000 2.393 36 S HA -0.462 4.012 4.470 0.006 0.000 0.235 36 S C 1.284 175.889 174.600 0.008 0.000 1.061 36 S CA 3.228 61.432 58.200 0.007 0.000 1.129 36 S CB -0.189 63.015 63.200 0.007 0.000 1.011 36 S HN -0.285 8.029 8.310 0.007 -0.000 0.436 37 A N -1.296 121.529 122.820 0.009 0.000 1.887 37 A HA 0.172 4.498 4.320 0.009 0.000 0.212 37 A C 0.298 177.889 177.584 0.011 0.000 1.198 37 A CA 0.414 52.458 52.037 0.010 0.000 0.628 37 A CB 1.054 20.061 19.000 0.011 0.000 0.847 37 A HN -0.261 7.896 8.150 0.010 0.000 0.449 38 G N -3.517 105.291 108.800 0.012 0.000 2.369 38 G HA2 -0.054 3.913 3.960 0.011 0.000 0.293 38 G HA3 -0.054 3.914 3.960 0.013 0.000 0.293 38 G C -1.467 173.442 174.900 0.016 0.000 1.301 38 G CA -0.535 44.573 45.100 0.013 0.000 0.913 38 G HN -0.258 7.924 8.290 0.013 0.116 0.540 39 L N 1.698 122.930 121.223 0.015 0.000 1.976 39 L HA -0.393 3.957 4.340 0.016 0.000 0.223 39 L C 0.872 177.758 176.870 0.026 0.000 1.081 39 L CA 2.954 57.805 54.840 0.018 0.000 0.784 39 L CB 0.114 42.184 42.059 0.017 0.000 0.896 39 L HN 0.401 8.639 8.230 0.014 0.000 0.438 40 G N -7.681 101.136 108.800 0.028 0.000 2.159 40 G HA2 -0.270 3.708 3.960 0.030 0.000 0.170 40 G HA3 -0.270 3.713 3.960 0.038 0.000 0.170 40 G C -1.683 173.243 174.900 0.043 0.000 1.007 40 G CA -0.670 44.450 45.100 0.034 0.000 0.672 40 G HN 0.180 8.485 8.290 0.026 0.000 0.507 41 V N -6.039 113.899 119.914 0.040 0.000 2.960 41 V HA 0.447 4.599 4.120 0.054 0.000 0.315 41 V C -2.076 174.042 176.094 0.040 0.000 1.087 41 V CA -2.894 59.434 62.300 0.047 0.000 0.982 41 V CB 2.320 34.174 31.823 0.050 0.000 1.039 41 V HN -0.757 7.453 8.190 0.034 0.000 0.437 42 S N 1.874 117.600 115.700 0.044 0.000 2.501 42 S HA 0.334 4.826 4.470 0.037 0.000 0.301 42 S C -1.307 173.322 174.600 0.048 0.000 1.096 42 S CA -0.937 57.288 58.200 0.041 0.000 1.063 42 S CB 1.530 64.752 63.200 0.037 0.000 1.042 42 S HN -0.254 8.086 8.310 0.049 0.000 0.494 43 L N 0.943 122.196 121.223 0.049 0.000 2.301 43 L HA 0.342 4.829 4.340 0.074 -0.103 0.264 43 L C -0.970 175.943 176.870 0.071 0.000 1.016 43 L CA -1.619 53.260 54.840 0.065 0.000 0.821 43 L CB 2.711 44.804 42.059 0.057 0.000 1.346 43 L HN 0.313 8.570 8.230 0.044 0.000 0.429 44 K N -0.356 120.103 120.400 0.098 0.000 2.427 44 K HA 0.356 4.718 4.320 0.070 0.000 0.252 44 K C -1.643 175.036 176.600 0.132 0.000 0.931 44 K CA -1.941 54.399 56.287 0.088 0.000 0.793 44 K CB 3.044 35.579 32.500 0.058 0.000 1.211 44 K HN 0.854 9.183 8.250 0.132 0.000 0.426 45 G N 1.085 109.946 108.800 0.103 0.000 2.356 45 G HA2 0.134 4.214 3.960 0.200 0.000 0.298 45 G HA3 0.134 4.156 3.960 0.103 0.000 0.298 45 G C -1.235 173.708 174.900 0.072 0.000 1.145 45 G CA -1.044 44.131 45.100 0.125 0.000 0.850 45 G HN 0.169 8.504 8.290 0.076 0.000 0.487 46 N N 3.400 122.147 118.700 0.077 0.000 2.342 46 N HA 0.198 4.906 4.740 -0.053 0.000 0.293 46 N C -1.570 173.948 175.510 0.013 0.000 1.026 46 N CA -0.669 52.354 53.050 -0.044 0.000 0.857 46 N CB 3.502 41.810 38.487 -0.298 0.000 1.256 46 N HN -0.359 8.139 8.380 0.197 0.000 0.484 47 K N 3.662 124.060 120.400 -0.003 0.000 2.203 47 K HA 0.237 4.578 4.320 0.035 0.000 0.251 47 K C -1.210 175.388 176.600 -0.003 0.000 0.944 47 K CA -1.375 54.921 56.287 0.015 0.000 0.829 47 K CB 2.557 35.072 32.500 0.024 0.000 1.125 47 K HN 0.306 8.544 8.250 -0.021 0.000 0.430 48 S N 2.818 118.524 115.700 0.009 0.000 2.478 48 S HA 0.250 4.714 4.470 -0.009 0.000 0.312 48 S C -0.381 174.223 174.600 0.007 0.000 1.094 48 S CA -1.157 57.044 58.200 0.002 0.000 1.081 48 S CB 1.686 64.890 63.200 0.008 0.000 1.007 48 S HN -0.009 8.314 8.310 0.022 0.000 0.475 49 R N 6.667 127.168 120.500 0.002 0.000 2.173 49 R HA -0.205 4.139 4.340 0.007 0.000 0.208 49 R C 0.657 176.960 176.300 0.005 0.000 1.035 49 R CA 2.124 58.226 56.100 0.004 0.000 1.004 49 R CB 0.365 30.666 30.300 0.001 0.000 0.917 49 R HN 0.553 8.821 8.270 -0.003 0.000 0.462 50 E N -1.850 118.351 120.200 0.003 0.000 2.204 50 E HA -0.246 4.106 4.350 0.003 0.000 0.195 50 E C 0.297 176.902 176.600 0.007 0.000 0.990 50 E CA 2.254 58.657 56.400 0.004 0.000 0.821 50 E CB -0.741 28.961 29.700 0.002 0.000 0.750 50 E HN 0.295 8.656 8.360 0.001 0.000 0.477 51 T N -7.122 107.438 114.554 0.010 0.000 3.038 51 T HA -0.006 4.351 4.350 0.012 0.000 0.244 51 T C 1.026 175.734 174.700 0.014 0.000 1.016 51 T CA -0.813 61.295 62.100 0.013 0.000 1.098 51 T CB 1.492 70.370 68.868 0.017 0.000 0.954 51 T HN -0.791 7.437 8.240 0.010 0.018 0.469 52 G N 3.183 111.992 108.800 0.015 0.000 2.137 52 G HA2 -0.306 3.701 3.960 0.016 0.000 0.237 52 G HA3 -0.306 3.664 3.960 0.015 0.000 0.237 52 G C -0.648 174.266 174.900 0.023 0.000 1.002 52 G CA 0.604 45.714 45.100 0.017 0.000 0.702 52 G HN 0.047 8.230 8.290 0.014 0.116 0.515 53 T N 0.905 115.474 114.554 0.026 0.000 2.678 53 T HA 0.262 4.631 4.350 0.032 0.000 0.260 53 T C -1.921 172.803 174.700 0.039 0.000 0.932 53 T CA -2.015 60.103 62.100 0.031 0.000 1.043 53 T CB 1.935 70.820 68.868 0.027 0.000 1.413 53 T HN -0.517 7.713 8.240 0.024 0.024 0.568 54 D N 0.829 121.255 120.400 0.042 0.000 2.460 54 D HA 0.271 4.948 4.640 0.061 0.000 0.232 54 D C 0.507 176.857 176.300 0.083 0.000 1.079 54 D CA -1.063 52.971 54.000 0.057 0.000 0.864 54 D CB -0.300 40.524 40.800 0.040 0.000 1.048 54 D HN 0.095 8.485 8.370 0.034 0.000 0.523 55 L N 0.301 121.595 121.223 0.118 0.000 2.103 55 L HA -0.393 4.030 4.340 0.139 0.000 0.215 55 L C 0.697 177.717 176.870 0.250 0.000 1.080 55 L CA 2.091 57.047 54.840 0.195 0.000 0.764 55 L CB 0.023 42.205 42.059 0.205 0.000 0.890 55 L HN 0.672 8.957 8.230 0.093 0.000 0.435 56 G N -6.909 102.053 108.800 0.271 0.000 2.260 56 G HA2 -0.110 3.865 3.960 0.026 0.000 0.250 56 G HA3 -0.110 3.822 3.960 -0.047 0.000 0.250 56 G C -2.612 172.389 174.900 0.169 0.000 1.340 56 G CA -0.818 44.344 45.100 0.104 0.000 1.056 56 G HN -0.882 7.563 8.290 0.265 0.005 0.471 57 I N 0.461 120.951 120.570 -0.133 0.000 2.530 57 I HA 0.423 4.744 4.170 0.252 0.000 0.297 57 I C -1.983 173.948 176.117 -0.311 0.000 1.011 57 I CA -2.272 59.020 61.300 -0.015 0.000 1.107 57 I CB 2.265 40.241 38.000 -0.040 0.000 1.285 57 I HN 0.256 8.274 8.210 -0.320 0.000 0.436 58 F N 2.625 122.576 119.950 0.002 0.000 2.591 58 F HA 0.435 5.151 4.527 0.004 -0.186 0.309 58 F C -0.541 175.265 175.800 0.009 0.000 1.098 58 F CA -1.955 56.047 58.000 0.005 0.000 0.937 58 F CB 4.117 43.120 39.000 0.005 0.000 1.250 58 F HN 0.137 8.686 8.300 0.414 0.000 0.447 59 I N 1.946 122.609 120.570 0.155 0.000 2.932 59 I HA -0.355 3.863 4.170 0.081 0.000 0.295 59 I C 0.305 176.489 176.117 0.111 0.000 1.227 59 I CA 2.419 63.781 61.300 0.103 0.000 1.429 59 I CB 0.060 38.104 38.000 0.074 0.000 1.339 59 I HN 0.170 8.505 8.210 0.121 -0.052 0.589 60 K N 6.649 127.098 120.400 0.082 0.000 2.190 60 K HA 0.132 4.492 4.320 0.067 0.000 0.202 60 K C -0.231 176.403 176.600 0.056 0.000 1.045 60 K CA 0.192 56.518 56.287 0.065 0.000 0.976 60 K CB 1.753 34.286 32.500 0.054 0.000 0.849 60 K HN 0.582 8.875 8.250 0.072 0.000 0.468 61 S N -3.033 112.704 115.700 0.061 0.000 2.669 61 S HA 0.076 4.588 4.470 0.069 0.000 0.304 61 S C -2.391 172.258 174.600 0.082 0.000 1.021 61 S CA 0.098 58.336 58.200 0.065 0.000 0.854 61 S CB 2.306 65.533 63.200 0.046 0.000 1.048 61 S HN -0.606 7.741 8.310 0.062 0.000 0.452 62 I N 2.112 122.752 120.570 0.117 0.000 2.428 62 I HA 0.125 4.366 4.170 0.117 0.000 0.289 62 I C -0.231 176.004 176.117 0.196 0.000 1.019 62 I CA 0.120 61.514 61.300 0.156 0.000 1.351 62 I CB 0.653 38.766 38.000 0.187 0.000 1.412 62 I HN 0.399 8.684 8.210 0.125 0.000 0.513 63 I N 8.077 128.744 120.570 0.162 0.000 2.287 63 I HA 0.024 4.265 4.170 0.120 0.000 0.290 63 I C -0.848 175.372 176.117 0.173 0.000 1.069 63 I CA -1.075 60.306 61.300 0.135 0.000 1.237 63 I CB -0.672 37.371 38.000 0.072 0.000 1.418 63 I HN 0.412 8.701 8.210 0.131 0.000 0.481 64 H N 9.110 128.155 119.070 -0.041 0.000 2.572 64 H HA -0.236 4.254 4.556 -0.110 0.000 0.390 64 H C 1.133 176.247 175.328 -0.357 0.000 1.911 64 H CA 2.045 57.920 56.048 -0.287 0.000 1.451 64 H CB 0.410 29.905 29.762 -0.444 0.000 1.568 64 H HN -0.037 8.429 8.280 0.310 0.000 0.566 65 G N -4.391 104.031 108.800 -0.630 0.000 2.337 65 G HA2 -0.299 3.443 3.960 -0.365 0.000 0.290 65 G HA3 -0.299 3.532 3.960 -0.217 0.000 0.290 65 G C -1.031 173.815 174.900 -0.091 0.000 1.003 65 G CA 0.777 45.687 45.100 -0.318 0.000 0.825 65 G HN 0.245 7.659 8.290 -1.460 0.000 0.509 66 G N -2.802 105.998 108.800 0.001 0.000 3.262 66 G HA2 0.379 4.365 3.960 0.043 0.000 0.229 66 G HA3 0.379 4.381 3.960 0.071 0.000 0.229 66 G C -1.749 173.234 174.900 0.138 0.000 1.280 66 G CA -0.691 44.453 45.100 0.073 0.000 0.951 66 G HN -0.669 7.596 8.290 0.014 0.033 0.589 67 A N -0.135 122.743 122.820 0.096 0.000 1.871 67 A HA 0.232 4.598 4.320 0.076 0.000 0.211 67 A C 1.874 179.496 177.584 0.063 0.000 1.207 67 A CA 1.616 53.696 52.037 0.072 0.000 0.620 67 A CB 0.356 19.380 19.000 0.041 0.000 0.860 67 A HN 0.481 8.675 8.150 0.074 0.000 0.450 68 A N -0.773 122.086 122.820 0.066 0.000 1.978 68 A HA -0.278 4.050 4.320 0.014 0.000 0.220 68 A C 1.488 179.100 177.584 0.046 0.000 1.170 68 A CA 2.514 54.578 52.037 0.045 0.000 0.636 68 A CB -0.939 18.094 19.000 0.055 0.000 0.810 68 A HN 0.130 8.322 8.150 0.069 0.000 0.448 69 F N -0.809 119.092 119.950 -0.083 0.000 2.106 69 F HA -0.493 3.888 4.527 -0.245 0.000 0.299 69 F C 0.994 176.672 175.800 -0.204 0.000 1.082 69 F CA 1.925 59.801 58.000 -0.207 0.000 1.244 69 F CB -0.567 38.302 39.000 -0.220 0.000 0.997 69 F HN 0.008 8.428 8.300 0.224 0.014 0.486 70 K N -2.722 117.442 120.400 -0.395 0.000 2.020 70 K HA -0.451 3.410 4.320 -0.765 0.000 0.212 70 K C 2.887 179.288 176.600 -0.331 0.000 1.050 70 K CA 3.049 59.056 56.287 -0.467 0.000 0.929 70 K CB -0.399 31.964 32.500 -0.228 0.000 0.714 70 K HN -0.629 7.542 8.250 -0.126 0.004 0.443 71 D N -1.651 118.641 120.400 -0.179 0.000 2.348 71 D HA 0.056 4.624 4.640 -0.120 0.000 0.211 71 D C 1.958 178.210 176.300 -0.081 0.000 0.998 71 D CA 1.429 55.363 54.000 -0.110 0.000 0.873 71 D CB 0.141 40.906 40.800 -0.058 0.000 0.925 71 D HN -0.029 8.178 8.370 -0.127 0.087 0.524 72 G N -0.243 108.506 108.800 -0.085 0.000 2.581 72 G HA2 -0.386 3.614 3.960 0.068 0.000 0.223 72 G HA3 -0.386 3.654 3.960 0.056 -0.047 0.223 72 G C -0.020 174.902 174.900 0.037 0.000 1.094 72 G CA 1.911 47.023 45.100 0.020 0.000 0.736 72 G HN 0.520 8.517 8.290 -0.131 0.214 0.588 73 R N -1.641 118.828 120.500 -0.051 0.000 2.228 73 R HA -0.394 3.955 4.340 0.016 0.000 0.259 73 R C 0.860 177.175 176.300 0.025 0.000 1.183 73 R CA 1.788 57.879 56.100 -0.016 0.000 1.002 73 R CB -0.924 29.339 30.300 -0.062 0.000 0.879 73 R HN -0.703 7.435 8.270 -0.146 0.045 0.467 74 L N -1.317 119.918 121.223 0.021 0.000 2.416 74 L HA -0.136 4.218 4.340 0.023 0.000 0.212 74 L C -0.602 176.302 176.870 0.056 0.000 1.200 74 L CA 0.046 54.904 54.840 0.031 0.000 0.841 74 L CB 0.483 42.554 42.059 0.021 0.000 1.299 74 L HN -0.263 7.840 8.230 0.006 0.130 0.538 75 R N -1.599 118.933 120.500 0.053 0.000 2.686 75 R HA 0.231 4.613 4.340 0.071 0.000 0.283 75 R C -0.986 175.353 176.300 0.065 0.000 0.978 75 R CA -2.205 53.931 56.100 0.060 0.000 0.897 75 R CB 2.094 32.424 30.300 0.050 0.000 1.192 75 R HN -0.150 8.147 8.270 0.045 0.000 0.457 76 M N 0.157 119.798 119.600 0.068 0.000 2.164 76 M HA -0.250 4.279 4.480 0.082 0.000 0.270 76 M C 0.023 176.380 176.300 0.095 0.000 1.154 76 M CA 1.128 56.475 55.300 0.078 0.000 1.106 76 M CB 0.241 32.880 32.600 0.064 0.000 1.341 76 M HN 0.081 8.409 8.290 0.065 0.000 0.416 77 N N -3.045 115.736 118.700 0.136 0.000 2.850 77 N HA -0.284 4.599 4.740 0.239 0.000 0.249 77 N C -1.903 173.788 175.510 0.301 0.000 1.060 77 N CA 1.867 55.038 53.050 0.201 0.000 0.825 77 N CB -0.158 38.384 38.487 0.092 0.000 1.132 77 N HN 0.871 9.192 8.380 0.141 0.144 0.564 78 D N -1.008 119.510 120.400 0.195 0.000 2.422 78 D HA 0.032 4.741 4.640 0.116 0.000 0.227 78 D C -0.415 175.876 176.300 -0.015 0.000 1.190 78 D CA -0.326 53.735 54.000 0.103 0.000 0.905 78 D CB -0.127 40.700 40.800 0.045 0.000 1.034 78 D HN -0.031 8.438 8.370 0.153 -0.007 0.507 79 Q N 4.523 124.256 119.800 -0.111 0.000 2.283 79 Q HA -0.180 3.485 4.340 -1.499 -0.224 0.301 79 Q C -0.546 175.213 176.000 -0.401 0.000 1.063 79 Q CA 0.970 56.333 55.803 -0.733 0.000 0.952 79 Q CB 0.623 28.958 28.738 -0.673 0.000 1.166 79 Q HN -0.106 8.231 8.270 0.112 0.000 0.381 80 L N 6.097 127.061 121.223 -0.432 0.000 2.315 80 L HA 0.150 4.538 4.340 -0.169 -0.150 0.278 80 L C 0.054 176.801 176.870 -0.205 0.000 1.088 80 L CA -0.650 54.051 54.840 -0.232 0.000 0.899 80 L CB -0.767 41.192 42.059 -0.168 0.000 1.277 80 L HN 0.472 8.339 8.230 -0.604 0.000 0.431 81 I N -3.952 116.524 120.570 -0.157 0.000 3.334 81 I HA -0.061 4.031 4.170 -0.130 0.000 0.282 81 I C -0.855 175.212 176.117 -0.084 0.000 1.313 81 I CA 0.545 61.776 61.300 -0.115 0.000 1.396 81 I CB -0.079 37.870 38.000 -0.085 0.000 1.054 81 I HN -0.091 8.035 8.210 -0.139 0.000 0.495 82 A N -3.666 119.104 122.820 -0.083 0.000 2.361 82 A HA 0.425 4.816 4.320 -0.060 -0.107 0.297 82 A C -2.629 174.922 177.584 -0.056 0.000 1.036 82 A CA -0.132 51.869 52.037 -0.061 0.000 0.589 82 A CB 2.641 21.613 19.000 -0.047 0.000 1.418 82 A HN -0.857 7.160 8.150 -0.095 0.076 0.539 83 V N -1.101 118.788 119.914 -0.042 0.000 2.812 83 V HA 0.216 4.514 4.120 -0.035 -0.199 0.280 83 V C -1.012 175.067 176.094 -0.026 0.000 1.324 83 V CA -0.660 61.619 62.300 -0.035 0.000 0.933 83 V CB 2.131 33.932 31.823 -0.036 0.000 1.091 83 V HN 0.384 8.532 8.190 -0.038 0.019 0.455 84 N N 7.697 126.383 118.700 -0.023 0.000 2.782 84 N HA -0.267 4.462 4.740 -0.017 0.000 0.251 84 N C -0.233 175.266 175.510 -0.018 0.000 1.101 84 N CA 1.612 54.651 53.050 -0.018 0.000 0.764 84 N CB -0.259 38.219 38.487 -0.016 0.000 1.122 84 N HN 0.902 9.158 8.380 -0.024 0.109 0.561 85 G N -5.681 103.106 108.800 -0.021 0.000 2.194 85 G HA2 -0.371 3.576 3.960 -0.021 0.000 0.236 85 G HA3 -0.371 3.579 3.960 -0.017 0.000 0.236 85 G C -1.332 173.555 174.900 -0.022 0.000 0.987 85 G CA -0.173 44.915 45.100 -0.020 0.000 0.635 85 G HN 0.336 8.577 8.290 -0.024 0.034 0.520 86 E N 1.351 121.537 120.200 -0.023 0.000 2.227 86 E HA 0.150 4.487 4.350 -0.022 0.000 0.282 86 E C -0.522 176.059 176.600 -0.032 0.000 1.015 86 E CA -1.392 54.993 56.400 -0.025 0.000 0.823 86 E CB 1.085 30.771 29.700 -0.022 0.000 1.081 86 E HN -0.319 7.828 8.360 -0.024 0.199 0.396 87 T N 5.976 120.510 114.554 -0.032 0.000 2.860 87 T HA -0.091 4.374 4.350 -0.045 -0.142 0.299 87 T C -0.128 174.544 174.700 -0.048 0.000 1.045 87 T CA 1.241 63.317 62.100 -0.040 0.000 1.071 87 T CB 0.577 69.425 68.868 -0.034 0.000 0.985 87 T HN 0.369 8.593 8.240 -0.027 0.000 0.537 88 L N 2.282 123.468 121.223 -0.062 0.000 2.713 88 L HA 0.209 4.510 4.340 -0.065 0.000 0.223 88 L C 1.885 178.710 176.870 -0.075 0.000 1.040 88 L CA 1.002 55.799 54.840 -0.073 0.000 0.894 88 L CB 1.165 43.170 42.059 -0.090 0.000 1.361 88 L HN 0.006 8.196 8.230 -0.066 0.000 0.490 89 L N -1.891 119.286 121.223 -0.076 0.000 2.051 89 L HA -0.345 3.956 4.340 -0.065 0.000 0.214 89 L C 1.690 178.533 176.870 -0.044 0.000 1.076 89 L CA 2.514 57.317 54.840 -0.061 0.000 0.758 89 L CB -0.904 41.123 42.059 -0.054 0.000 0.890 89 L HN 0.081 8.262 8.230 -0.082 0.000 0.433 90 G N -5.164 103.611 108.800 -0.041 0.000 2.448 90 G HA2 -0.238 3.708 3.960 -0.024 0.000 0.219 90 G HA3 -0.238 3.705 3.960 -0.029 0.000 0.219 90 G C -0.168 174.708 174.900 -0.040 0.000 1.127 90 G CA 0.390 45.471 45.100 -0.033 0.000 0.766 90 G HN 0.076 8.338 8.290 -0.044 0.002 0.552 91 K N -1.357 119.008 120.400 -0.059 0.000 2.526 91 K HA 0.233 4.509 4.320 -0.072 0.000 0.256 91 K C -1.560 174.966 176.600 -0.123 0.000 1.035 91 K CA -1.339 54.896 56.287 -0.086 0.000 1.011 91 K CB 2.046 34.493 32.500 -0.088 0.000 1.343 91 K HN -0.227 7.802 8.250 -0.061 0.184 0.510 92 S N -2.855 112.705 115.700 -0.233 0.000 2.718 92 S HA 0.106 4.476 4.470 -0.166 0.000 0.292 92 S C 1.104 175.512 174.600 -0.321 0.000 1.125 92 S CA -0.940 57.066 58.200 -0.323 0.000 1.013 92 S CB 2.826 65.668 63.200 -0.596 0.000 1.192 92 S HN 0.119 8.259 8.310 -0.282 0.000 0.535 93 N N 2.228 120.784 118.700 -0.240 0.000 2.058 93 N HA -0.393 4.327 4.740 -0.034 0.000 0.191 93 N C 1.494 176.958 175.510 -0.076 0.000 1.037 93 N CA 4.578 57.586 53.050 -0.070 0.000 0.848 93 N CB -0.345 38.181 38.487 0.065 0.000 1.021 93 N HN 0.736 9.008 8.380 -0.180 0.000 0.422 94 H N -1.045 118.038 119.070 0.021 0.000 2.269 94 H HA -0.209 4.357 4.556 0.017 0.000 0.299 94 H C 1.524 176.858 175.328 0.012 0.000 1.058 94 H CA 2.970 59.027 56.048 0.016 0.000 1.246 94 H CB -1.202 28.569 29.762 0.014 0.000 1.376 94 H HN -0.011 8.107 8.280 -0.271 0.000 0.503 95 E N 0.390 120.484 120.200 -0.176 0.000 2.082 95 E HA -0.471 4.051 4.350 0.036 -0.151 0.215 95 E C 2.069 178.629 176.600 -0.067 0.000 1.048 95 E CA 2.888 59.243 56.400 -0.075 0.000 0.869 95 E CB -0.510 29.113 29.700 -0.127 0.000 0.773 95 E HN 0.323 8.261 8.360 -0.704 0.000 0.466 96 A N -0.489 122.262 122.820 -0.115 0.000 1.873 96 A HA -0.432 3.849 4.320 -0.065 0.000 0.219 96 A C 2.623 180.184 177.584 -0.038 0.000 1.269 96 A CA 3.072 55.064 52.037 -0.074 0.000 0.671 96 A CB -0.686 18.262 19.000 -0.087 0.000 0.842 96 A HN 0.030 7.964 8.150 -0.190 0.102 0.460 97 M N -1.911 117.675 119.600 -0.024 0.000 2.255 97 M HA -0.380 4.098 4.480 -0.002 0.000 0.259 97 M C 2.200 178.507 176.300 0.011 0.000 1.071 97 M CA 2.058 57.360 55.300 0.003 0.000 1.074 97 M CB -1.186 31.430 32.600 0.026 0.000 1.384 97 M HN -0.241 8.030 8.290 -0.032 0.000 0.415 98 E N -1.456 118.752 120.200 0.014 0.000 2.208 98 E HA -0.256 4.110 4.350 0.027 0.000 0.193 98 E C 2.475 179.080 176.600 0.009 0.000 0.988 98 E CA 2.869 59.282 56.400 0.022 0.000 0.828 98 E CB -0.234 29.489 29.700 0.039 0.000 0.763 98 E HN 0.430 8.534 8.360 0.008 0.261 0.478 99 T N 3.087 117.639 114.554 -0.004 0.000 2.812 99 T HA -0.261 4.086 4.350 -0.004 0.000 0.264 99 T C 1.250 175.946 174.700 -0.008 0.000 1.042 99 T CA 4.989 67.084 62.100 -0.008 0.000 1.140 99 T CB 0.304 69.161 68.868 -0.019 0.000 0.870 99 T HN 0.185 8.256 8.240 -0.012 0.162 0.445 100 L N 1.873 123.091 121.223 -0.009 0.000 1.941 100 L HA -0.488 3.844 4.340 -0.012 0.000 0.224 100 L C 0.690 177.559 176.870 -0.001 0.000 1.081 100 L CA 4.317 59.153 54.840 -0.008 0.000 0.784 100 L CB -0.295 41.760 42.059 -0.006 0.000 0.894 100 L HN -0.206 8.017 8.230 -0.012 0.000 0.436 101 R N -3.586 116.917 120.500 0.004 0.000 2.174 101 R HA -0.446 3.898 4.340 0.007 0.000 0.253 101 R C 2.372 178.675 176.300 0.005 0.000 1.165 101 R CA 2.781 58.885 56.100 0.007 0.000 0.984 101 R CB -1.071 29.235 30.300 0.011 0.000 0.873 101 R HN -0.508 7.765 8.270 0.006 0.000 0.456 102 R N -0.533 119.969 120.500 0.003 0.000 2.075 102 R HA -0.269 4.073 4.340 0.004 0.000 0.230 102 R C 2.601 178.901 176.300 -0.001 0.000 1.140 102 R CA 3.126 59.227 56.100 0.002 0.000 0.928 102 R CB -0.140 30.160 30.300 0.001 0.000 0.834 102 R HN -0.608 7.535 8.270 0.003 0.128 0.429 103 S N 0.669 116.367 115.700 -0.004 0.000 2.419 103 S HA -0.334 4.133 4.470 -0.005 0.000 0.235 103 S C 2.594 177.192 174.600 -0.004 0.000 1.019 103 S CA 3.975 62.172 58.200 -0.005 0.000 0.982 103 S CB -0.227 62.967 63.200 -0.009 0.000 0.789 103 S HN 0.376 8.578 8.310 -0.005 0.105 0.490 104 M N 1.336 120.934 119.600 -0.002 0.000 2.175 104 M HA -0.396 4.083 4.480 -0.002 0.000 0.264 104 M C 1.243 177.543 176.300 0.001 0.000 1.063 104 M CA 4.651 59.951 55.300 -0.000 0.000 1.119 104 M CB -0.058 32.544 32.600 0.002 0.000 1.377 104 M HN 0.770 8.842 8.290 -0.002 0.217 0.415 105 S N -2.975 112.726 115.700 0.002 0.000 2.492 105 S HA -0.077 4.395 4.470 0.002 0.000 0.218 105 S C 1.107 175.707 174.600 0.001 0.000 1.016 105 S CA 1.637 59.839 58.200 0.002 0.000 0.916 105 S CB 0.268 63.470 63.200 0.003 0.000 0.791 105 S HN -0.384 7.806 8.310 0.002 0.121 0.513 106 M N 2.293 121.893 119.600 -0.000 0.000 2.171 106 M HA -0.090 4.390 4.480 -0.000 0.000 0.260 106 M C 1.290 177.589 176.300 -0.002 0.000 1.087 106 M CA 3.712 59.011 55.300 -0.001 0.000 1.154 106 M CB 0.679 33.278 32.600 -0.002 0.000 1.331 106 M HN 0.442 8.520 8.290 -0.001 0.211 0.431 107 E N -1.598 118.600 120.200 -0.003 0.000 2.072 107 E HA -0.200 4.148 4.350 -0.005 0.000 0.190 107 E C 2.924 179.522 176.600 -0.004 0.000 0.982 107 E CA 3.111 59.508 56.400 -0.005 0.000 0.803 107 E CB -0.031 29.665 29.700 -0.006 0.000 0.755 107 E HN 0.495 8.716 8.360 -0.004 0.136 0.453 108 G N -2.576 106.223 108.800 -0.003 0.000 2.625 108 G HA2 -0.214 3.780 3.960 -0.003 0.000 0.214 108 G HA3 -0.214 3.896 3.960 -0.001 -0.149 0.214 108 G C 0.610 175.509 174.900 -0.001 0.000 1.132 108 G CA 1.238 46.337 45.100 -0.002 0.000 0.782 108 G HN -0.133 8.156 8.290 -0.002 0.000 0.538 109 N N 1.254 119.954 118.700 -0.001 0.000 2.244 109 N HA -0.085 4.655 4.740 0.000 0.000 0.189 109 N C 1.534 177.043 175.510 -0.001 0.000 1.047 109 N CA 2.181 55.231 53.050 -0.001 0.000 0.870 109 N CB 0.640 39.127 38.487 -0.000 0.000 1.041 109 N HN -0.709 7.468 8.380 -0.001 0.202 0.448 110 I N -2.954 117.615 120.570 -0.002 0.000 2.406 110 I HA -0.090 4.078 4.170 -0.002 0.000 0.249 110 I C 1.233 177.348 176.117 -0.003 0.000 1.122 110 I CA 1.632 62.930 61.300 -0.002 0.000 1.431 110 I CB -0.239 37.760 38.000 -0.003 0.000 1.087 110 I HN -0.539 7.670 8.210 -0.002 0.000 0.424 111 R N 0.336 120.834 120.500 -0.004 0.000 2.033 111 R HA 0.125 4.462 4.340 -0.005 0.000 0.219 111 R C 0.762 177.060 176.300 -0.004 0.000 1.223 111 R CA 0.255 56.352 56.100 -0.005 0.000 0.971 111 R CB 1.421 31.717 30.300 -0.006 0.000 0.855 111 R HN 0.385 8.548 8.270 -0.004 0.105 0.452 112 G N -3.834 104.963 108.800 -0.004 0.000 2.175 112 G HA2 -0.308 3.810 3.960 -0.002 0.000 0.182 112 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.182 112 G C -1.628 173.269 174.900 -0.004 0.000 1.003 112 G CA -0.283 44.815 45.100 -0.003 0.000 0.666 112 G HN 0.303 8.489 8.290 -0.004 0.102 0.506 113 M N -1.710 117.886 119.600 -0.006 0.000 2.664 113 M HA 0.582 5.250 4.480 -0.007 -0.192 0.279 113 M C -2.257 174.038 176.300 -0.008 0.000 1.275 113 M CA -0.404 54.892 55.300 -0.008 0.000 0.829 113 M CB 5.332 37.926 32.600 -0.010 0.000 1.727 113 M HN -0.912 7.374 8.290 -0.006 0.000 0.459 114 I N -1.688 118.876 120.570 -0.010 0.000 2.619 114 I HA 0.380 4.543 4.170 -0.011 0.000 0.292 114 I C -2.899 173.209 176.117 -0.015 0.000 1.100 114 I CA -1.860 59.433 61.300 -0.011 0.000 1.043 114 I CB 4.402 42.397 38.000 -0.009 0.000 1.239 114 I HN 0.527 8.626 8.210 -0.011 0.105 0.420 115 Q N 8.070 127.860 119.800 -0.017 0.000 2.245 115 Q HA 0.825 5.369 4.340 -0.020 -0.216 0.256 115 Q C -1.500 174.486 176.000 -0.023 0.000 0.942 115 Q CA -1.774 54.017 55.803 -0.020 0.000 0.896 115 Q CB 2.705 31.431 28.738 -0.020 0.000 1.272 115 Q HN 0.255 8.515 8.270 -0.016 0.000 0.442 116 L N 6.172 127.380 121.223 -0.025 0.000 2.343 116 L HA 0.263 4.582 4.340 -0.035 0.000 0.278 116 L C -1.581 175.269 176.870 -0.034 0.000 0.996 116 L CA -0.886 53.935 54.840 -0.031 0.000 0.831 116 L CB 2.186 44.229 42.059 -0.026 0.000 1.232 116 L HN 0.323 8.539 8.230 -0.024 0.000 0.413 117 V N 5.580 125.469 119.914 -0.042 0.000 2.333 117 V HA 0.612 4.927 4.120 -0.035 -0.216 0.274 117 V C -0.521 175.539 176.094 -0.056 0.000 1.028 117 V CA -0.547 61.727 62.300 -0.043 0.000 0.851 117 V CB 0.815 32.613 31.823 -0.041 0.000 1.000 117 V HN -0.343 7.819 8.190 -0.048 0.000 0.456 118 I N 2.488 123.030 120.570 -0.046 0.000 2.863 118 I HA 1.093 5.453 4.170 -0.080 -0.238 0.311 118 I C -1.882 174.213 176.117 -0.037 0.000 1.026 118 I CA -3.268 58.002 61.300 -0.051 0.000 1.077 118 I CB 4.286 42.266 38.000 -0.033 0.000 1.262 118 I HN -0.214 7.975 8.210 -0.034 0.000 0.461 119 L N 1.909 123.112 121.223 -0.033 0.000 2.406 119 L HA 0.658 5.189 4.340 -0.012 -0.198 0.272 119 L C -1.505 175.371 176.870 0.010 0.000 0.980 119 L CA -1.071 53.761 54.840 -0.014 0.000 0.831 119 L CB 2.295 44.342 42.059 -0.020 0.000 1.253 119 L HN 0.021 8.226 8.230 -0.043 0.000 0.406 120 R N 6.062 126.569 120.500 0.012 0.000 2.500 120 R HA 0.290 4.651 4.340 0.035 0.000 0.299 120 R C -0.819 175.492 176.300 0.017 0.000 1.038 120 R CA -1.507 54.607 56.100 0.023 0.000 0.903 120 R CB 2.642 32.955 30.300 0.022 0.000 1.177 120 R HN 0.454 8.727 8.270 0.005 0.000 0.455 121 R N 4.524 125.037 120.500 0.021 0.000 2.919 121 R HA -0.212 4.136 4.340 0.013 0.000 0.271 121 R C 0.391 176.699 176.300 0.012 0.000 0.995 121 R CA 0.917 57.026 56.100 0.016 0.000 1.158 121 R CB 0.138 30.449 30.300 0.018 0.000 1.071 121 R HN 0.334 8.621 8.270 0.029 0.000 0.476 122 S N -0.836 114.870 115.700 0.009 0.000 2.365 122 S HA -0.255 4.438 4.470 0.004 -0.220 0.221 122 S C 0.891 175.495 174.600 0.006 0.000 1.037 122 S CA 2.352 60.556 58.200 0.006 0.000 1.060 122 S CB 0.441 63.643 63.200 0.004 0.000 0.974 122 S HN 0.249 8.564 8.310 0.009 0.000 0.427 123 G N -1.590 107.215 108.800 0.008 0.000 2.719 123 G HA2 0.144 4.109 3.960 0.008 0.000 0.298 123 G HA3 0.144 4.108 3.960 0.006 0.000 0.298 123 G C -2.622 172.283 174.900 0.010 0.000 1.411 123 G CA -0.859 44.245 45.100 0.008 0.000 0.991 123 G HN -0.352 7.943 8.290 0.008 0.000 0.509 124 P HA 0.093 4.520 4.420 0.012 0.000 0.232 124 P C -1.219 176.086 177.300 0.008 0.000 1.738 124 P CA -0.985 62.122 63.100 0.011 0.000 0.948 124 P CB -1.309 30.397 31.700 0.011 0.000 1.943 125 S N -0.520 115.184 115.700 0.007 0.000 3.242 125 S HA -0.298 4.176 4.470 0.006 0.000 0.357 125 S C -1.117 173.486 174.600 0.005 0.000 0.897 125 S CA 1.064 59.268 58.200 0.006 0.000 1.349 125 S CB -0.299 62.905 63.200 0.006 0.000 0.981 125 S HN 0.132 8.366 8.310 0.008 0.081 0.558 126 S N 1.432 117.134 115.700 0.005 0.000 2.502 126 S HA 0.251 4.723 4.470 0.004 0.000 0.304 126 S C 0.050 174.652 174.600 0.003 0.000 1.097 126 S CA -0.376 57.826 58.200 0.004 0.000 1.045 126 S CB 0.878 64.080 63.200 0.004 0.000 1.019 126 S HN -0.066 8.247 8.310 0.005 0.000 0.481 127 G N 0.000 108.802 108.800 0.003 0.000 5.446 127 G HA2 0.000 nan 3.960 nan 0.000 0.244 127 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 127 G CA 0.000 45.102 45.100 0.003 0.000 0.502 127 G HN 0.000 8.292 8.290 0.003 0.000 0.925