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 2crw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMGD PSKQDILTIF KRLRSVPTNK VCFDCGAKNP SWASITYGVF DATA SEQUENCE LCIDCSGSHR SLGVHLSFIR STELDSNWSW FQLRCMQVGG NASASSFFHQ DATA SEQUENCE HGCSTNDTNA KYNSRAAQLY REKIKSLASQ ATRKHGTDLW LDSSGPSSG 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 3.947 3.960 -0.022 0.000 0.244 1 G C 0.000 174.882 174.900 -0.030 0.000 0.946 1 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 2 S N 1.799 117.476 115.700 -0.039 0.000 2.438 2 S HA 0.309 4.759 4.470 -0.034 0.000 0.316 2 S C 0.898 175.470 174.600 -0.046 0.000 1.084 2 S CA -1.159 57.016 58.200 -0.041 0.000 1.107 2 S CB 1.568 64.740 63.200 -0.047 0.000 0.981 2 S HN -0.266 8.018 8.310 -0.044 0.000 0.466 3 S N 5.516 121.194 115.700 -0.037 0.000 2.359 3 S HA -0.159 4.289 4.470 -0.037 0.000 0.223 3 S C 0.475 175.048 174.600 -0.046 0.000 1.039 3 S CA 0.676 58.854 58.200 -0.037 0.000 1.042 3 S CB 0.535 63.718 63.200 -0.027 0.000 0.915 3 S HN 0.592 8.883 8.310 -0.032 0.000 0.439 4 G N 0.310 109.084 108.800 -0.045 0.000 3.209 4 G HA2 -0.256 3.673 3.960 -0.053 0.000 0.686 4 G HA3 -0.256 3.667 3.960 -0.063 0.000 0.686 4 G C -1.331 173.548 174.900 -0.035 0.000 1.065 4 G CA -0.660 44.410 45.100 -0.050 0.000 0.812 4 G HN -0.119 8.148 8.290 -0.039 0.000 0.573 5 S N 1.028 116.710 115.700 -0.030 0.000 2.645 5 S HA 0.098 4.559 4.470 -0.016 0.000 0.266 5 S C 0.107 174.700 174.600 -0.012 0.000 1.258 5 S CA -0.193 57.995 58.200 -0.019 0.000 0.990 5 S CB 0.856 64.045 63.200 -0.017 0.000 0.967 5 S HN 0.171 8.460 8.310 -0.035 0.000 0.556 6 S N 2.774 118.473 115.700 -0.002 0.000 2.395 6 S HA 0.161 4.640 4.470 0.015 0.000 0.207 6 S C -1.155 173.455 174.600 0.016 0.000 1.454 6 S CA 0.742 58.949 58.200 0.012 0.000 1.211 6 S CB 0.643 63.853 63.200 0.015 0.000 1.093 6 S HN 0.137 8.445 8.310 -0.002 0.000 0.472 7 G N 3.847 112.656 108.800 0.015 0.000 4.828 7 G HA2 0.216 4.187 3.960 0.019 0.000 0.294 7 G HA3 0.216 4.180 3.960 0.006 0.000 0.294 7 G C -1.043 173.870 174.900 0.022 0.000 1.288 7 G CA 0.218 45.328 45.100 0.015 0.000 0.987 7 G HN 0.065 8.362 8.290 0.012 0.000 0.587 8 M N -1.167 118.460 119.600 0.045 0.000 2.603 8 M HA 0.351 4.860 4.480 0.048 0.000 0.275 8 M C -1.379 174.994 176.300 0.122 0.000 1.226 8 M CA -0.525 54.813 55.300 0.065 0.000 0.870 8 M CB 2.138 34.762 32.600 0.041 0.000 1.716 8 M HN -0.648 7.674 8.290 0.053 0.000 0.482 9 G N 1.309 110.206 108.800 0.161 0.000 2.377 9 G HA2 0.254 4.303 3.960 0.149 0.000 0.299 9 G HA3 0.254 4.319 3.960 0.174 0.000 0.299 9 G C -0.762 174.345 174.900 0.345 0.000 1.150 9 G CA -1.200 44.019 45.100 0.198 0.000 0.847 9 G HN 0.182 8.554 8.290 0.138 0.000 0.501 10 D N 0.887 121.425 120.400 0.230 0.000 2.368 10 D HA -0.016 4.753 4.640 0.215 0.000 0.240 10 D C -0.992 175.333 176.300 0.041 0.000 1.169 10 D CA -2.079 52.009 54.000 0.146 0.000 0.906 10 D CB -0.021 40.806 40.800 0.045 0.000 1.187 10 D HN 0.138 8.601 8.370 0.155 0.000 0.435 11 P HA 0.050 4.286 4.420 -0.306 0.000 0.271 11 P C -0.886 176.269 177.300 -0.242 0.000 1.220 11 P CA -0.001 62.739 63.100 -0.600 0.000 0.768 11 P CB 0.489 31.320 31.700 -1.447 0.000 0.848 12 S N 2.267 117.902 115.700 -0.107 0.000 2.634 12 S HA -0.062 4.389 4.470 -0.032 0.000 0.261 12 S C 1.352 175.912 174.600 -0.067 0.000 1.271 12 S CA -0.289 57.883 58.200 -0.048 0.000 0.985 12 S CB 1.748 64.949 63.200 0.001 0.000 0.968 12 S HN -0.090 8.187 8.310 -0.054 0.000 0.568 13 K N 2.014 122.394 120.400 -0.033 0.000 1.987 13 K HA -0.477 3.822 4.320 -0.035 0.000 0.216 13 K C 1.787 178.364 176.600 -0.038 0.000 1.051 13 K CA 4.288 60.556 56.287 -0.031 0.000 0.942 13 K CB -0.236 32.254 32.500 -0.016 0.000 0.722 13 K HN 0.369 8.609 8.250 -0.017 0.000 0.444 14 Q N -2.035 117.750 119.800 -0.025 0.000 1.978 14 Q HA -0.373 3.956 4.340 -0.018 0.000 0.211 14 Q C 1.712 177.693 176.000 -0.032 0.000 1.013 14 Q CA 4.000 59.791 55.803 -0.021 0.000 0.869 14 Q CB -0.816 27.916 28.738 -0.010 0.000 0.953 14 Q HN 0.409 8.669 8.270 -0.017 0.000 0.415 15 D N -1.303 119.075 120.400 -0.036 0.000 2.154 15 D HA -0.320 4.314 4.640 -0.009 0.000 0.190 15 D C 2.300 178.537 176.300 -0.105 0.000 1.003 15 D CA 3.339 57.312 54.000 -0.046 0.000 0.849 15 D CB -0.863 39.907 40.800 -0.050 0.000 0.942 15 D HN 0.062 8.418 8.370 -0.024 0.000 0.446 16 I N -1.022 119.455 120.570 -0.156 0.000 2.264 16 I HA -0.548 3.434 4.170 -0.314 0.000 0.248 16 I C 2.035 178.110 176.117 -0.069 0.000 1.111 16 I CA 3.646 64.828 61.300 -0.196 0.000 1.382 16 I CB -0.139 37.759 38.000 -0.170 0.000 1.060 16 I HN -0.334 7.787 8.210 -0.148 0.000 0.418 17 L N -1.743 119.480 121.223 0.000 0.000 2.201 17 L HA -0.422 4.014 4.340 0.159 0.000 0.212 17 L C 2.474 179.369 176.870 0.042 0.000 1.105 17 L CA 3.117 57.994 54.840 0.061 0.000 0.775 17 L CB -0.818 41.250 42.059 0.016 0.000 0.913 17 L HN 0.358 8.463 8.230 -0.029 0.108 0.440 18 T N 2.023 116.570 114.554 -0.011 0.000 2.904 18 T HA -0.314 4.030 4.350 -0.010 0.000 0.267 18 T C 2.206 176.898 174.700 -0.013 0.000 1.059 18 T CA 5.067 67.154 62.100 -0.021 0.000 1.137 18 T CB -0.195 68.643 68.868 -0.049 0.000 0.879 18 T HN -0.046 8.038 8.240 -0.030 0.138 0.467 19 I N 0.745 121.276 120.570 -0.064 0.000 2.761 19 I HA -0.296 4.020 4.170 0.058 -0.111 0.261 19 I C 1.707 177.729 176.117 -0.158 0.000 1.198 19 I CA 3.273 64.513 61.300 -0.100 0.000 1.482 19 I CB 0.018 37.874 38.000 -0.239 0.000 1.100 19 I HN -0.589 7.467 8.210 -0.103 0.092 0.445 20 F N -1.112 118.827 119.950 -0.018 0.000 2.530 20 F HA -0.167 4.413 4.527 0.088 0.000 0.292 20 F C 1.336 177.150 175.800 0.023 0.000 1.109 20 F CA 2.076 60.085 58.000 0.014 0.000 1.450 20 F CB -0.146 38.818 39.000 -0.060 0.000 1.114 20 F HN -0.597 7.564 8.300 -0.007 0.135 0.560 21 K N 0.293 120.793 120.400 0.166 0.000 2.211 21 K HA -0.333 4.031 4.320 0.073 0.000 0.203 21 K C 2.358 179.005 176.600 0.078 0.000 1.050 21 K CA 3.392 59.731 56.287 0.087 0.000 0.945 21 K CB -0.595 31.931 32.500 0.044 0.000 0.732 21 K HN 0.314 8.550 8.250 0.137 0.097 0.451 22 R N -1.006 119.551 120.500 0.095 0.000 2.080 22 R HA -0.134 4.251 4.340 0.075 0.000 0.222 22 R C 2.243 178.619 176.300 0.126 0.000 1.107 22 R CA 2.339 58.499 56.100 0.100 0.000 0.980 22 R CB -0.204 30.168 30.300 0.120 0.000 0.879 22 R HN -0.718 7.584 8.270 0.098 0.027 0.439 23 L N -1.503 119.826 121.223 0.178 0.000 2.072 23 L HA -0.228 4.239 4.340 0.211 0.000 0.205 23 L C 2.312 179.286 176.870 0.174 0.000 1.079 23 L CA 2.882 57.869 54.840 0.246 0.000 0.752 23 L CB -0.310 41.995 42.059 0.411 0.000 0.906 23 L HN -0.636 7.705 8.230 0.184 0.000 0.436 24 R N -2.069 118.490 120.500 0.099 0.000 2.091 24 R HA -0.419 3.732 4.340 -0.315 0.000 0.238 24 R C 1.641 177.910 176.300 -0.053 0.000 1.136 24 R CA 3.106 59.145 56.100 -0.101 0.000 0.959 24 R CB -0.329 29.913 30.300 -0.097 0.000 0.856 24 R HN 0.251 8.518 8.270 0.181 0.112 0.437 25 S N -2.275 113.428 115.700 0.006 0.000 2.393 25 S HA -0.326 4.141 4.470 -0.005 0.000 0.234 25 S C 0.003 174.610 174.600 0.012 0.000 1.064 25 S CA 2.338 60.544 58.200 0.010 0.000 1.088 25 S CB 0.126 63.345 63.200 0.031 0.000 0.939 25 S HN -0.641 7.689 8.310 0.034 0.000 0.448 26 V N 0.964 120.900 119.914 0.036 0.000 2.694 26 V HA -0.142 4.008 4.120 0.049 0.000 0.306 26 V C -0.725 175.383 176.094 0.024 0.000 1.054 26 V CA 0.212 62.541 62.300 0.049 0.000 1.161 26 V CB -0.516 31.362 31.823 0.092 0.000 0.916 26 V HN -0.846 7.374 8.190 0.056 0.004 0.490 27 P HA 0.037 4.455 4.420 -0.002 0.000 0.221 27 P C -0.069 177.250 177.300 0.031 0.000 1.150 27 P CA 2.242 65.352 63.100 0.017 0.000 0.800 27 P CB 0.193 31.906 31.700 0.022 0.000 0.787 28 T N -8.903 105.691 114.554 0.066 0.000 3.100 28 T HA -0.065 4.333 4.350 0.081 0.000 0.253 28 T C 0.235 175.024 174.700 0.149 0.000 1.118 28 T CA 0.725 62.887 62.100 0.102 0.000 1.058 28 T CB -0.667 68.278 68.868 0.128 0.000 0.953 28 T HN -0.209 8.047 8.240 0.072 0.027 0.515 29 N N -0.822 117.946 118.700 0.113 0.000 2.454 29 N HA 0.099 5.283 4.740 0.351 -0.234 0.177 29 N C 0.602 175.984 175.510 -0.214 0.000 1.049 29 N CA 0.882 54.015 53.050 0.139 0.000 0.887 29 N CB 1.403 40.016 38.487 0.210 0.000 1.095 29 N HN -0.710 7.530 8.380 0.071 0.182 0.446 30 K N -1.533 118.755 120.400 -0.188 0.000 2.569 30 K HA -0.110 3.933 4.320 -0.461 0.000 0.193 30 K C -1.258 175.261 176.600 -0.135 0.000 1.026 30 K CA 1.192 57.328 56.287 -0.253 0.000 1.093 30 K CB -0.504 31.903 32.500 -0.154 0.000 0.849 30 K HN -0.256 7.944 8.250 -0.083 0.000 0.509 31 V N -8.022 111.863 119.914 -0.048 0.000 2.524 31 V HA 0.493 4.752 4.120 -0.001 -0.139 0.297 31 V C -1.264 174.891 176.094 0.102 0.000 1.035 31 V CA -3.600 58.711 62.300 0.018 0.000 0.867 31 V CB 1.616 33.449 31.823 0.017 0.000 1.004 31 V HN -0.906 7.146 8.190 -0.021 0.126 0.426 32 C N 7.013 126.384 119.300 0.117 0.000 2.041 32 C HA -0.321 4.402 4.460 0.272 -0.101 0.416 32 C C 1.747 176.855 174.990 0.197 0.000 1.521 32 C CA 0.819 59.949 59.018 0.187 0.000 1.444 32 C CB -1.885 25.932 27.740 0.128 0.000 2.659 32 C HN 0.593 8.764 8.230 0.078 0.106 0.615 33 F N 8.884 128.903 119.950 0.115 0.000 2.271 33 F HA -0.342 4.228 4.527 0.072 0.000 0.302 33 F C -0.599 175.215 175.800 0.025 0.000 1.063 33 F CA 2.568 60.613 58.000 0.075 0.000 1.362 33 F CB 0.067 39.119 39.000 0.087 0.000 1.060 33 F HN 0.226 8.806 8.300 0.466 0.000 0.521 34 D N -1.434 119.076 120.400 0.183 0.000 2.121 34 D HA -0.147 4.464 4.640 -0.048 0.000 0.209 34 D C 0.771 177.016 176.300 -0.091 0.000 0.981 34 D CA 2.592 56.617 54.000 0.042 0.000 0.875 34 D CB 0.868 41.765 40.800 0.161 0.000 1.016 34 D HN -0.482 8.008 8.370 0.302 0.061 0.452 35 C N -4.781 114.504 119.300 -0.024 0.000 2.513 35 C HA 0.451 4.870 4.460 -0.069 0.000 0.292 35 C C 1.189 176.154 174.990 -0.043 0.000 1.359 35 C CA 0.243 59.236 59.018 -0.042 0.000 1.778 35 C CB 3.191 30.921 27.740 -0.016 0.000 2.180 35 C HN -0.416 7.831 8.230 0.028 0.000 0.509 36 G N 0.464 109.259 108.800 -0.008 0.000 2.198 36 G HA2 -0.258 3.781 3.960 0.010 0.000 0.156 36 G HA3 -0.258 3.688 3.960 -0.022 0.000 0.156 36 G C -0.989 173.917 174.900 0.010 0.000 1.012 36 G CA -0.426 44.672 45.100 -0.003 0.000 0.692 36 G HN -0.272 8.030 8.290 0.020 0.000 0.492 37 A N 1.180 124.012 122.820 0.021 0.000 2.561 37 A HA -0.186 4.140 4.320 0.010 0.000 0.251 37 A C -0.351 177.243 177.584 0.016 0.000 1.062 37 A CA 0.977 53.026 52.037 0.021 0.000 0.761 37 A CB 0.253 19.274 19.000 0.036 0.000 0.986 37 A HN -0.617 7.549 8.150 0.026 0.000 0.510 38 K N 3.370 123.769 120.400 -0.002 0.000 2.355 38 K HA -0.022 4.519 4.320 -0.031 -0.239 0.270 38 K C 0.274 176.856 176.600 -0.029 0.000 1.003 38 K CA 0.908 57.182 56.287 -0.022 0.000 0.957 38 K CB 0.399 32.885 32.500 -0.023 0.000 0.939 38 K HN 0.076 8.325 8.250 -0.001 0.000 0.482 39 N N -1.548 117.110 118.700 -0.068 0.000 2.738 39 N HA -0.214 4.444 4.740 -0.136 0.000 0.249 39 N C -2.155 173.327 175.510 -0.047 0.000 1.047 39 N CA 0.483 53.483 53.050 -0.084 0.000 0.707 39 N CB -1.626 36.827 38.487 -0.058 0.000 0.937 39 N HN 0.107 8.432 8.380 -0.091 0.000 0.545 40 P HA 0.025 4.524 4.420 0.132 0.000 0.259 40 P C -0.890 176.493 177.300 0.138 0.000 1.635 40 P CA -0.212 62.945 63.100 0.095 0.000 1.199 40 P CB -1.017 30.777 31.700 0.156 0.000 1.850 41 S N 2.165 117.905 115.700 0.067 0.000 2.389 41 S HA -0.332 4.071 4.470 -0.112 0.000 0.229 41 S C 0.607 175.223 174.600 0.027 0.000 1.048 41 S CA 2.858 61.029 58.200 -0.049 0.000 1.117 41 S CB 0.338 63.434 63.200 -0.173 0.000 1.020 41 S HN -0.271 8.050 8.310 0.061 0.026 0.430 42 W N -1.500 119.839 121.300 0.066 0.000 2.391 42 W HA -0.210 4.498 4.660 0.080 0.000 0.339 42 W C -1.285 175.313 176.519 0.132 0.000 1.252 42 W CA 0.798 58.191 57.345 0.079 0.000 1.304 42 W CB 0.338 29.820 29.460 0.037 0.000 1.179 42 W HN -0.701 7.644 8.180 0.274 0.000 0.567 43 A N 2.954 125.980 122.820 0.343 0.000 2.455 43 A HA 0.566 5.065 4.320 0.116 -0.109 0.300 43 A C -2.325 175.379 177.584 0.200 0.000 1.040 43 A CA -0.951 51.203 52.037 0.195 0.000 0.697 43 A CB 3.615 22.686 19.000 0.119 0.000 1.265 43 A HN 0.138 8.516 8.150 0.380 0.000 0.407 44 S N 2.593 118.330 115.700 0.061 0.000 2.423 44 S HA 0.769 5.493 4.470 0.126 -0.179 0.317 44 S C 1.154 175.828 174.600 0.123 0.000 1.065 44 S CA -3.073 55.170 58.200 0.072 0.000 1.111 44 S CB 0.727 63.881 63.200 -0.077 0.000 0.968 44 S HN 0.525 8.716 8.310 -0.026 0.103 0.474 45 I N 9.000 129.664 120.570 0.158 0.000 2.226 45 I HA -0.362 3.898 4.170 0.149 0.000 0.245 45 I C 2.461 178.625 176.117 0.078 0.000 1.100 45 I CA 3.388 64.756 61.300 0.113 0.000 1.374 45 I CB -0.052 37.948 38.000 -0.001 0.000 1.057 45 I HN 0.028 8.344 8.210 0.175 0.000 0.413 46 T N 3.027 117.640 114.554 0.099 0.000 2.592 46 T HA -0.480 3.854 4.350 -0.027 0.000 0.267 46 T C 1.188 175.859 174.700 -0.048 0.000 1.060 46 T CA 4.643 66.755 62.100 0.021 0.000 1.167 46 T CB -0.073 68.847 68.868 0.087 0.000 0.863 46 T HN -0.384 7.944 8.240 0.147 0.000 0.431 47 Y N -3.275 117.106 120.300 0.134 0.000 2.524 47 Y HA -0.026 4.754 4.550 0.384 0.000 0.266 47 Y C 0.001 175.991 175.900 0.150 0.000 1.180 47 Y CA -0.220 57.973 58.100 0.156 0.000 1.244 47 Y CB -0.238 38.217 38.460 -0.008 0.000 1.125 47 Y HN -0.886 7.619 8.280 0.375 0.000 0.524 48 G N 0.648 109.564 108.800 0.195 0.000 2.421 48 G HA2 -0.392 3.626 3.960 0.045 0.000 0.300 48 G HA3 -0.392 3.765 3.960 0.110 -0.131 0.300 48 G C -1.155 173.750 174.900 0.007 0.000 0.974 48 G CA 1.227 46.382 45.100 0.091 0.000 1.062 48 G HN -0.162 7.975 8.290 0.156 0.246 0.514 49 V N -7.594 112.279 119.914 -0.068 0.000 3.113 49 V HA 0.497 4.578 4.120 -0.065 0.000 0.316 49 V C -1.530 174.458 176.094 -0.177 0.000 1.125 49 V CA -3.351 58.875 62.300 -0.124 0.000 1.026 49 V CB 3.454 35.128 31.823 -0.248 0.000 1.080 49 V HN -0.491 7.687 8.190 -0.019 0.001 0.444 50 F N 0.039 120.065 119.950 0.127 0.000 2.420 50 F HA 0.309 4.924 4.527 0.147 0.000 0.342 50 F C -0.509 175.368 175.800 0.129 0.000 1.113 50 F CA 0.364 58.448 58.000 0.140 0.000 1.059 50 F CB 1.505 40.589 39.000 0.139 0.000 1.128 50 F HN -0.366 8.256 8.300 0.320 -0.131 0.475 51 L N 0.192 121.594 121.223 0.300 0.000 2.257 51 L HA 0.563 5.014 4.340 0.186 0.000 0.257 51 L C -0.995 176.020 176.870 0.241 0.000 1.033 51 L CA -2.118 52.836 54.840 0.190 0.000 0.835 51 L CB 4.780 46.847 42.059 0.013 0.000 1.398 51 L HN 0.339 8.662 8.230 0.342 0.112 0.429 52 C N -3.405 115.974 119.300 0.131 0.000 2.493 52 C HA 0.386 5.029 4.460 0.305 0.000 0.326 52 C C 1.506 176.458 174.990 -0.064 0.000 1.200 52 C CA -2.285 56.821 59.018 0.146 0.000 1.739 52 C CB 2.262 30.058 27.740 0.093 0.000 2.300 52 C HN 0.144 8.413 8.230 0.064 0.000 0.500 53 I N 2.219 122.793 120.570 0.007 0.000 2.285 53 I HA -0.494 2.819 4.170 -1.428 0.000 0.254 53 I C 0.235 176.142 176.117 -0.351 0.000 1.093 53 I CA 2.966 64.033 61.300 -0.388 0.000 1.368 53 I CB 0.237 38.325 38.000 0.148 0.000 1.054 53 I HN 0.675 9.127 8.210 0.403 0.000 0.435 54 D N -1.429 118.878 120.400 -0.156 0.000 2.077 54 D HA -0.216 4.352 4.640 -0.122 0.000 0.197 54 D C 1.501 177.712 176.300 -0.148 0.000 0.983 54 D CA 3.492 57.419 54.000 -0.122 0.000 0.841 54 D CB 0.096 40.864 40.800 -0.054 0.000 0.992 54 D HN -0.232 8.059 8.370 -0.072 0.035 0.450 55 C N -1.142 118.095 119.300 -0.105 0.000 2.442 55 C HA -0.261 4.173 4.460 -0.043 0.000 0.279 55 C C 2.329 177.239 174.990 -0.134 0.000 1.237 55 C CA 3.011 61.989 59.018 -0.066 0.000 1.722 55 C CB -1.280 26.465 27.740 0.008 0.000 2.056 55 C HN -0.547 7.640 8.230 -0.072 0.000 0.469 56 S N 0.460 116.010 115.700 -0.249 0.000 2.422 56 S HA -0.459 3.841 4.470 -0.285 0.000 0.241 56 S C 2.011 176.377 174.600 -0.390 0.000 1.076 56 S CA 3.570 61.540 58.200 -0.382 0.000 1.066 56 S CB -1.352 61.411 63.200 -0.729 0.000 0.890 56 S HN 0.339 8.429 8.310 -0.215 0.091 0.465 57 G N 0.880 109.434 108.800 -0.410 0.000 2.446 57 G HA2 -0.314 3.419 3.960 -0.379 0.000 0.217 57 G HA3 -0.314 3.482 3.960 -0.274 0.000 0.217 57 G C 1.403 176.193 174.900 -0.184 0.000 1.168 57 G CA 1.803 46.715 45.100 -0.314 0.000 0.771 57 G HN -0.613 7.396 8.290 -0.421 0.029 0.551 58 S N 2.594 118.219 115.700 -0.125 0.000 2.365 58 S HA -0.426 3.980 4.470 -0.106 0.000 0.225 58 S C 2.073 176.593 174.600 -0.133 0.000 1.039 58 S CA 4.346 62.485 58.200 -0.102 0.000 1.033 58 S CB -0.302 62.859 63.200 -0.065 0.000 0.887 58 S HN 0.046 8.193 8.310 -0.122 0.090 0.447 59 H N 0.720 119.643 119.070 -0.245 0.000 2.319 59 H HA -0.338 4.024 4.556 -0.324 0.000 0.297 59 H C 2.336 177.520 175.328 -0.240 0.000 1.097 59 H CA 4.044 59.921 56.048 -0.285 0.000 1.285 59 H CB 0.091 29.672 29.762 -0.302 0.000 1.368 59 H HN -0.801 7.532 8.280 0.088 0.000 0.495 60 R N -2.195 118.241 120.500 -0.107 0.000 2.117 60 R HA -0.407 3.828 4.340 -0.174 0.000 0.243 60 R C 2.288 178.499 176.300 -0.148 0.000 1.143 60 R CA 3.346 59.352 56.100 -0.156 0.000 0.968 60 R CB -0.418 29.774 30.300 -0.179 0.000 0.863 60 R HN -0.426 7.779 8.270 -0.109 0.000 0.444 61 S N -1.299 114.320 115.700 -0.134 0.000 2.356 61 S HA -0.250 4.165 4.470 -0.091 0.000 0.223 61 S C 2.124 176.656 174.600 -0.114 0.000 1.032 61 S CA 2.642 60.777 58.200 -0.109 0.000 1.005 61 S CB -0.048 63.095 63.200 -0.096 0.000 0.867 61 S HN -0.673 7.445 8.310 -0.136 0.110 0.449 62 L N -1.537 119.592 121.223 -0.157 0.000 2.021 62 L HA -0.280 3.996 4.340 -0.106 0.000 0.215 62 L C 0.886 177.613 176.870 -0.237 0.000 1.074 62 L CA 2.047 56.785 54.840 -0.170 0.000 0.760 62 L CB 0.638 42.557 42.059 -0.234 0.000 0.889 62 L HN -0.830 7.219 8.230 -0.178 0.075 0.433 63 G N -5.698 102.904 108.800 -0.329 0.000 2.760 63 G HA2 -0.149 3.674 3.960 -0.228 0.000 0.540 63 G HA3 -0.149 3.287 3.960 -0.873 0.000 0.540 63 G C 0.201 174.771 174.900 -0.551 0.000 1.476 63 G CA -0.776 44.022 45.100 -0.505 0.000 0.949 63 G HN -0.735 7.396 8.290 -0.263 0.001 0.633 64 V N -0.131 119.627 119.914 -0.260 0.000 2.418 64 V HA -0.494 3.472 4.120 -0.257 0.000 0.258 64 V C -0.550 175.571 176.094 0.046 0.000 1.088 64 V CA 2.383 64.596 62.300 -0.144 0.000 1.091 64 V CB -0.487 31.285 31.823 -0.086 0.000 0.669 64 V HN 0.503 8.584 8.190 -0.181 0.000 0.461 65 H N -4.157 114.974 119.070 0.101 0.000 2.357 65 H HA -0.198 4.436 4.556 0.129 0.000 0.301 65 H C 1.544 176.931 175.328 0.098 0.000 1.082 65 H CA 1.470 57.580 56.048 0.103 0.000 1.342 65 H CB -0.776 29.025 29.762 0.065 0.000 1.389 65 H HN -0.616 7.522 8.280 -0.174 0.037 0.511 66 L N -0.193 120.842 121.223 -0.312 0.000 2.044 66 L HA -0.176 4.231 4.340 0.112 0.000 0.205 66 L C -0.675 176.232 176.870 0.061 0.000 1.075 66 L CA 2.157 56.964 54.840 -0.055 0.000 0.747 66 L CB 0.856 42.821 42.059 -0.157 0.000 0.903 66 L HN 0.140 7.605 8.230 -1.105 0.102 0.435 67 S N -4.266 111.439 115.700 0.009 0.000 2.680 67 S HA 0.164 4.777 4.470 0.239 0.000 0.262 67 S C -1.407 173.263 174.600 0.116 0.000 1.138 67 S CA -0.628 57.670 58.200 0.164 0.000 1.072 67 S CB 1.065 64.427 63.200 0.271 0.000 1.097 67 S HN -0.429 7.801 8.310 -0.134 0.000 0.468 68 F N 8.126 128.090 119.950 0.023 0.000 2.456 68 F HA 0.031 4.548 4.527 -0.017 0.000 0.358 68 F C -2.192 173.611 175.800 0.004 0.000 1.095 68 F CA 0.624 58.618 58.000 -0.010 0.000 1.216 68 F CB 1.851 40.824 39.000 -0.045 0.000 1.125 68 F HN 0.859 9.337 8.300 0.297 0.000 0.549 69 I N 4.964 125.478 120.570 -0.093 0.000 2.441 69 I HA 0.486 4.907 4.170 0.178 -0.144 0.295 69 I C -0.795 175.436 176.117 0.189 0.000 0.994 69 I CA -2.155 59.210 61.300 0.108 0.000 1.144 69 I CB 1.272 39.338 38.000 0.111 0.000 1.314 69 I HN 0.038 7.904 8.210 -0.574 0.000 0.445 70 R N 4.583 125.254 120.500 0.286 0.000 2.522 70 R HA 0.273 4.720 4.340 0.178 0.000 0.283 70 R C -1.296 175.235 176.300 0.385 0.000 1.074 70 R CA -1.872 54.379 56.100 0.252 0.000 0.925 70 R CB 3.864 34.092 30.300 -0.121 0.000 1.205 70 R HN 0.643 9.111 8.270 0.330 0.000 0.436 71 S N 1.885 117.646 115.700 0.102 0.000 2.606 71 S HA -0.004 4.320 4.470 -0.244 0.000 0.257 71 S C 0.388 175.006 174.600 0.030 0.000 1.327 71 S CA 0.542 58.658 58.200 -0.141 0.000 0.984 71 S CB 1.293 64.224 63.200 -0.449 0.000 0.941 71 S HN 0.159 8.672 8.310 0.014 -0.196 0.576 72 T N -3.592 110.791 114.554 -0.285 0.000 2.987 72 T HA 0.227 4.243 4.350 -0.556 0.000 0.248 72 T C 0.688 175.190 174.700 -0.330 0.000 0.997 72 T CA 1.582 63.349 62.100 -0.554 0.000 1.013 72 T CB 1.248 69.424 68.868 -1.155 0.000 1.077 72 T HN 0.217 8.258 8.240 -0.331 0.000 0.483 73 E N 0.249 120.294 120.200 -0.258 0.000 2.122 73 E HA -0.017 4.237 4.350 -0.158 0.000 0.190 73 E C 0.398 176.927 176.600 -0.118 0.000 0.977 73 E CA 1.730 58.025 56.400 -0.174 0.000 0.820 73 E CB 0.280 29.881 29.700 -0.166 0.000 0.770 73 E HN -0.001 8.185 8.360 -0.289 0.000 0.462 74 L N -2.017 119.131 121.223 -0.124 0.000 2.296 74 L HA 0.052 4.358 4.340 -0.057 0.000 0.193 74 L C -0.052 176.818 176.870 -0.001 0.000 1.123 74 L CA 0.713 55.509 54.840 -0.073 0.000 0.805 74 L CB 0.366 42.359 42.059 -0.111 0.000 1.004 74 L HN -0.713 7.410 8.230 -0.178 0.000 0.478 75 D N -0.639 119.789 120.400 0.046 0.000 2.479 75 D HA -0.139 4.584 4.640 0.139 0.000 0.257 75 D C -0.218 176.266 176.300 0.307 0.000 1.230 75 D CA 1.552 55.674 54.000 0.204 0.000 0.912 75 D CB 0.351 41.356 40.800 0.342 0.000 1.130 75 D HN -0.138 8.220 8.370 -0.019 0.000 0.515 76 S N 1.437 117.278 115.700 0.235 0.000 2.554 76 S HA -0.029 4.549 4.470 0.180 0.000 0.227 76 S C 0.516 175.253 174.600 0.228 0.000 1.050 76 S CA 0.542 58.858 58.200 0.193 0.000 0.927 76 S CB 1.020 64.265 63.200 0.074 0.000 0.859 76 S HN 0.076 8.487 8.310 0.168 0.000 0.494 77 N N 1.712 120.530 118.700 0.196 0.000 3.115 77 N HA -0.018 4.771 4.740 0.082 0.000 0.305 77 N C -0.980 174.602 175.510 0.120 0.000 1.305 77 N CA 0.740 53.859 53.050 0.114 0.000 1.154 77 N CB -1.383 37.138 38.487 0.057 0.000 1.454 77 N HN 0.091 8.577 8.380 0.177 0.000 0.551 78 W N -1.101 120.164 121.300 -0.058 0.000 2.161 78 W HA -0.076 4.566 4.660 -0.030 0.000 0.344 78 W C 0.206 176.647 176.519 -0.130 0.000 1.262 78 W CA 0.644 57.948 57.345 -0.069 0.000 1.270 78 W CB 0.788 30.215 29.460 -0.056 0.000 1.126 78 W HN -0.217 8.093 8.180 0.398 0.109 0.598 79 S N 1.300 117.050 115.700 0.083 0.000 2.442 79 S HA 0.235 4.725 4.470 0.034 0.000 0.297 79 S C 0.670 175.370 174.600 0.166 0.000 1.131 79 S CA -1.744 56.499 58.200 0.073 0.000 1.092 79 S CB 0.755 63.988 63.200 0.054 0.000 0.998 79 S HN -0.229 8.297 8.310 0.024 -0.201 0.478 80 W N 6.909 128.305 121.300 0.159 0.000 2.269 80 W HA -0.531 4.208 4.660 0.132 0.000 0.336 80 W C 1.795 178.405 176.519 0.151 0.000 1.333 80 W CA 3.857 61.291 57.345 0.147 0.000 1.299 80 W CB -0.295 29.245 29.460 0.133 0.000 1.126 80 W HN 0.726 8.976 8.180 0.117 0.000 0.474 81 F N -1.666 118.444 119.950 0.267 0.000 2.087 81 F HA -0.335 4.260 4.527 0.114 0.000 0.299 81 F C 2.291 178.144 175.800 0.088 0.000 1.100 81 F CA 3.324 61.399 58.000 0.125 0.000 1.226 81 F CB -0.125 38.910 39.000 0.059 0.000 0.983 81 F HN 0.091 8.731 8.300 0.567 0.000 0.479 82 Q N -0.981 118.912 119.800 0.154 0.000 1.942 82 Q HA -0.409 3.905 4.340 -0.043 0.000 0.203 82 Q C 2.353 178.445 176.000 0.153 0.000 0.987 82 Q CA 2.847 58.692 55.803 0.069 0.000 0.844 82 Q CB -0.088 28.661 28.738 0.018 0.000 0.911 82 Q HN -0.289 8.052 8.270 0.261 0.085 0.423 83 L N -1.459 119.946 121.223 0.303 0.000 2.040 83 L HA -0.514 3.846 4.340 0.033 0.000 0.228 83 L C 2.692 179.521 176.870 -0.069 0.000 1.092 83 L CA 3.082 57.968 54.840 0.076 0.000 0.805 83 L CB -0.402 41.618 42.059 -0.064 0.000 0.905 83 L HN -0.160 8.289 8.230 0.365 0.000 0.443 84 R N -2.950 117.520 120.500 -0.051 0.000 2.096 84 R HA -0.328 3.929 4.340 -0.138 0.000 0.240 84 R C 2.040 178.228 176.300 -0.187 0.000 1.139 84 R CA 2.521 58.534 56.100 -0.145 0.000 0.952 84 R CB -1.541 28.646 30.300 -0.188 0.000 0.854 84 R HN -0.262 8.029 8.270 0.025 -0.006 0.436 85 C N -1.512 117.652 119.300 -0.227 0.000 2.391 85 C HA -0.346 3.947 4.460 -0.277 0.000 0.276 85 C C 2.232 177.164 174.990 -0.097 0.000 1.191 85 C CA 4.019 62.914 59.018 -0.206 0.000 1.808 85 C CB -0.827 26.806 27.740 -0.177 0.000 2.095 85 C HN 0.196 8.189 8.230 -0.264 0.078 0.478 86 M N -2.764 116.800 119.600 -0.061 0.000 2.156 86 M HA -0.267 4.193 4.480 -0.034 0.000 0.264 86 M C 2.217 178.498 176.300 -0.032 0.000 1.067 86 M CA 1.975 57.244 55.300 -0.052 0.000 1.131 86 M CB -1.432 31.107 32.600 -0.101 0.000 1.368 86 M HN -0.386 7.730 8.290 -0.056 0.140 0.416 87 Q N -2.611 117.150 119.800 -0.065 0.000 2.123 87 Q HA -0.176 4.183 4.340 0.033 0.000 0.199 87 Q C 1.755 177.722 176.000 -0.054 0.000 0.966 87 Q CA 1.984 57.766 55.803 -0.034 0.000 0.845 87 Q CB 0.431 29.129 28.738 -0.067 0.000 0.907 87 Q HN 0.059 8.167 8.270 -0.108 0.097 0.439 88 V N -6.347 113.499 119.914 -0.113 0.000 3.478 88 V HA 0.008 4.062 4.120 -0.111 0.000 0.323 88 V C -1.091 174.942 176.094 -0.101 0.000 1.241 88 V CA -0.613 61.610 62.300 -0.128 0.000 1.274 88 V CB -1.020 30.686 31.823 -0.194 0.000 1.115 88 V HN -0.069 7.927 8.190 -0.140 0.110 0.424 89 G N -0.152 108.636 108.800 -0.020 0.000 2.691 89 G HA2 0.323 4.276 3.960 -0.012 0.000 0.169 89 G HA3 0.323 4.345 3.960 0.102 0.000 0.169 89 G C -1.221 173.777 174.900 0.164 0.000 1.638 89 G CA -0.477 44.660 45.100 0.062 0.000 0.822 89 G HN -0.749 7.412 8.290 -0.000 0.129 0.768 90 G N 0.812 109.720 108.800 0.181 0.000 2.690 90 G HA2 -0.361 3.747 3.960 0.247 0.000 0.686 90 G HA3 -0.361 3.730 3.960 0.218 0.000 0.686 90 G C -0.481 174.569 174.900 0.250 0.000 1.277 90 G CA -0.597 44.638 45.100 0.225 0.000 0.799 90 G HN -0.607 7.769 8.290 0.142 0.000 0.613 91 N N 1.552 120.433 118.700 0.302 0.000 2.047 91 N HA -0.359 4.531 4.740 0.251 0.000 0.193 91 N C 2.015 177.771 175.510 0.411 0.000 1.055 91 N CA 3.610 56.881 53.050 0.369 0.000 0.847 91 N CB 0.035 38.792 38.487 0.450 0.000 1.038 91 N HN -0.169 8.585 8.380 0.337 -0.172 0.427 92 A N 0.401 123.423 122.820 0.336 0.000 1.915 92 A HA -0.429 4.069 4.320 0.298 0.000 0.220 92 A C 1.731 179.515 177.584 0.333 0.000 1.198 92 A CA 3.156 55.371 52.037 0.297 0.000 0.647 92 A CB -1.069 18.060 19.000 0.215 0.000 0.825 92 A HN -0.196 8.130 8.150 0.294 0.000 0.456 93 S N -0.885 115.006 115.700 0.318 0.000 2.393 93 S HA -0.438 4.226 4.470 0.323 0.000 0.234 93 S C 2.063 176.978 174.600 0.524 0.000 1.064 93 S CA 3.581 62.004 58.200 0.372 0.000 1.088 93 S CB -0.652 62.754 63.200 0.344 0.000 0.939 93 S HN 0.225 8.705 8.310 0.282 -0.000 0.448 94 A N -0.239 122.856 122.820 0.458 0.000 1.874 94 A HA -0.093 4.553 4.320 0.543 0.000 0.214 94 A C 1.890 179.862 177.584 0.647 0.000 1.189 94 A CA 2.858 55.139 52.037 0.406 0.000 0.615 94 A CB -0.744 18.095 19.000 -0.269 0.000 0.830 94 A HN -0.176 8.089 8.150 0.350 0.095 0.443 95 S N -1.507 114.582 115.700 0.648 0.000 2.409 95 S HA -0.482 4.272 4.470 0.474 0.000 0.237 95 S C 2.215 177.052 174.600 0.396 0.000 1.060 95 S CA 3.261 61.753 58.200 0.486 0.000 1.052 95 S CB -0.189 63.185 63.200 0.290 0.000 0.871 95 S HN -0.195 8.455 8.310 0.646 0.048 0.465 96 S N 0.991 116.938 115.700 0.411 0.000 2.384 96 S HA -0.035 4.639 4.470 0.340 0.000 0.217 96 S C 1.152 176.002 174.600 0.417 0.000 1.041 96 S CA 3.090 61.507 58.200 0.361 0.000 0.948 96 S CB 0.220 63.583 63.200 0.272 0.000 0.872 96 S HN -0.295 8.251 8.310 0.424 0.018 0.512 97 F N 4.171 124.304 119.950 0.304 0.000 2.079 97 F HA -0.528 4.107 4.527 0.179 0.000 0.296 97 F C 1.346 177.279 175.800 0.223 0.000 1.084 97 F CA 3.736 61.885 58.000 0.248 0.000 1.236 97 F CB -0.026 39.168 39.000 0.323 0.000 0.984 97 F HN -0.434 8.214 8.300 0.580 0.000 0.488 98 F N -3.515 116.762 119.950 0.545 0.000 2.010 98 F HA -0.629 4.174 4.527 0.459 0.000 0.296 98 F C 1.889 177.857 175.800 0.281 0.000 1.146 98 F CA 5.215 63.444 58.000 0.382 0.000 1.181 98 F CB -0.417 38.731 39.000 0.247 0.000 0.965 98 F HN 0.023 8.872 8.300 0.918 0.002 0.480 99 H N 0.053 119.333 119.070 0.349 0.000 2.292 99 H HA -0.569 4.096 4.556 0.182 0.000 0.292 99 H C 2.197 177.604 175.328 0.133 0.000 1.100 99 H CA 2.617 58.783 56.048 0.196 0.000 1.238 99 H CB 0.352 30.201 29.762 0.145 0.000 1.355 99 H HN -0.404 8.230 8.280 0.591 0.000 0.484 100 Q N -3.453 116.382 119.800 0.059 0.000 2.142 100 Q HA -0.359 3.863 4.340 -0.197 0.000 0.213 100 Q C 2.084 178.029 176.000 -0.090 0.000 1.004 100 Q CA 2.527 58.263 55.803 -0.111 0.000 0.883 100 Q CB -0.497 28.147 28.738 -0.156 0.000 0.939 100 Q HN -0.006 8.371 8.270 0.176 -0.002 0.413 101 H N -3.007 116.002 119.070 -0.101 0.000 2.333 101 H HA -0.111 4.382 4.556 -0.104 0.000 0.302 101 H C 0.319 175.648 175.328 0.001 0.000 1.075 101 H CA 0.429 56.436 56.048 -0.069 0.000 1.348 101 H CB 1.505 31.236 29.762 -0.052 0.000 1.393 101 H HN -0.450 7.795 8.280 0.103 0.097 0.509 102 G N -2.464 106.497 108.800 0.268 0.000 2.610 102 G HA2 -0.286 3.871 3.960 0.250 0.000 0.136 102 G HA3 -0.286 3.787 3.960 0.188 0.000 0.136 102 G C -0.181 174.840 174.900 0.201 0.000 1.070 102 G CA -0.186 45.050 45.100 0.226 0.000 0.812 102 G HN -0.239 8.162 8.290 0.289 0.063 0.495 103 C N -1.069 118.365 119.300 0.224 0.000 2.453 103 C HA -0.238 4.291 4.460 0.115 0.000 0.277 103 C C 1.118 176.175 174.990 0.112 0.000 1.262 103 C CA 0.502 59.621 59.018 0.168 0.000 1.718 103 C CB 1.272 29.173 27.740 0.269 0.000 2.031 103 C HN -0.537 7.870 8.230 0.295 0.000 0.480 104 S N -2.491 113.277 115.700 0.113 0.000 3.521 104 S HA -0.318 4.168 4.470 0.026 0.000 0.362 104 S C -1.490 173.120 174.600 0.017 0.000 1.044 104 S CA 0.466 58.699 58.200 0.054 0.000 1.091 104 S CB -0.951 62.289 63.200 0.067 0.000 0.908 104 S HN 0.191 8.599 8.310 0.162 0.000 0.473 105 T N 1.461 116.014 114.554 -0.001 0.000 2.916 105 T HA 0.146 4.483 4.350 -0.022 0.000 0.298 105 T C -0.960 173.694 174.700 -0.077 0.000 1.031 105 T CA -0.400 61.683 62.100 -0.027 0.000 0.993 105 T CB 3.186 72.048 68.868 -0.009 0.000 1.045 105 T HN -0.820 7.408 8.240 0.007 0.015 0.454 106 N N 3.063 121.719 118.700 -0.073 0.000 2.499 106 N HA -0.012 4.648 4.740 -0.134 0.000 0.182 106 N C -0.638 174.826 175.510 -0.076 0.000 1.034 106 N CA 0.750 53.744 53.050 -0.094 0.000 0.882 106 N CB 0.362 38.803 38.487 -0.077 0.000 1.125 106 N HN 0.241 8.590 8.380 -0.051 0.000 0.436 107 D N 1.029 121.401 120.400 -0.046 0.000 2.703 107 D HA -0.175 4.453 4.640 -0.020 0.000 0.225 107 D C 1.247 177.541 176.300 -0.010 0.000 1.119 107 D CA 1.744 55.729 54.000 -0.024 0.000 0.845 107 D CB 0.619 41.410 40.800 -0.014 0.000 1.182 107 D HN -0.074 8.271 8.370 -0.041 0.000 0.493 108 T N 3.721 118.289 114.554 0.024 0.000 2.896 108 T HA -0.230 4.248 4.350 0.214 0.000 0.263 108 T C 1.226 175.974 174.700 0.081 0.000 1.050 108 T CA 3.525 65.688 62.100 0.105 0.000 1.140 108 T CB 0.473 69.367 68.868 0.043 0.000 0.877 108 T HN 0.320 8.565 8.240 0.007 0.000 0.457 109 N N -0.351 118.356 118.700 0.012 0.000 2.515 109 N HA -0.080 4.649 4.740 -0.018 0.000 0.185 109 N C -0.635 174.894 175.510 0.032 0.000 1.109 109 N CA 1.127 54.178 53.050 0.002 0.000 0.903 109 N CB -0.007 38.472 38.487 -0.013 0.000 0.969 109 N HN 0.002 8.382 8.380 0.000 0.000 0.450 110 A N -1.193 121.647 122.820 0.034 0.000 2.016 110 A HA 0.116 4.462 4.320 0.043 0.000 0.202 110 A C 0.116 177.721 177.584 0.035 0.000 1.632 110 A CA 0.755 52.812 52.037 0.033 0.000 0.891 110 A CB 0.650 19.659 19.000 0.015 0.000 1.103 110 A HN -0.492 7.486 8.150 0.028 0.189 0.547 111 K N -1.650 118.738 120.400 -0.020 0.000 2.089 111 K HA -0.333 3.967 4.320 -0.032 0.000 0.210 111 K C 2.141 178.686 176.600 -0.092 0.000 1.048 111 K CA 2.976 59.200 56.287 -0.106 0.000 0.926 111 K CB 0.173 32.495 32.500 -0.296 0.000 0.714 111 K HN -0.125 7.996 8.250 -0.026 0.113 0.448 112 Y N -4.934 115.345 120.300 -0.036 0.000 2.420 112 Y HA -0.150 4.430 4.550 0.049 0.000 0.292 112 Y C 0.289 176.255 175.900 0.110 0.000 1.119 112 Y CA 2.560 60.650 58.100 -0.016 0.000 1.229 112 Y CB 0.246 38.570 38.460 -0.228 0.000 1.026 112 Y HN -0.863 7.453 8.280 0.080 0.011 0.554 113 N N -3.412 115.406 118.700 0.197 0.000 2.362 113 N HA -0.012 4.835 4.740 0.178 0.000 0.204 113 N C -0.808 174.776 175.510 0.123 0.000 1.166 113 N CA 0.765 53.905 53.050 0.151 0.000 0.831 113 N CB 0.471 39.017 38.487 0.099 0.000 1.008 113 N HN 0.119 8.443 8.380 0.152 0.148 0.472 114 S N 0.490 116.272 115.700 0.138 0.000 2.681 114 S HA 0.293 4.802 4.470 0.065 0.000 0.299 114 S C 0.248 174.894 174.600 0.077 0.000 1.113 114 S CA -0.867 57.387 58.200 0.091 0.000 1.013 114 S CB 3.324 66.574 63.200 0.083 0.000 1.076 114 S HN -0.733 7.573 8.310 0.180 0.112 0.534 115 R N 1.831 122.331 120.500 0.000 0.000 2.082 115 R HA -0.311 4.044 4.340 0.026 0.000 0.234 115 R C 1.903 178.163 176.300 -0.068 0.000 1.136 115 R CA 3.116 59.195 56.100 -0.035 0.000 0.935 115 R CB -1.036 29.207 30.300 -0.094 0.000 0.842 115 R HN 0.701 8.961 8.270 -0.016 0.000 0.430 116 A N -3.257 119.423 122.820 -0.232 0.000 1.915 116 A HA -0.295 3.944 4.320 -0.134 0.000 0.220 116 A C 2.019 179.498 177.584 -0.175 0.000 1.198 116 A CA 3.060 54.979 52.037 -0.196 0.000 0.647 116 A CB -0.985 17.920 19.000 -0.158 0.000 0.825 116 A HN 0.192 8.150 8.150 -0.321 0.000 0.456 117 A N -2.787 119.990 122.820 -0.072 0.000 1.851 117 A HA -0.428 3.664 4.320 -0.381 0.000 0.216 117 A C 2.275 180.013 177.584 0.256 0.000 1.195 117 A CA 2.929 55.061 52.037 0.157 0.000 0.622 117 A CB -0.975 18.366 19.000 0.568 0.000 0.831 117 A HN -0.700 7.508 8.150 0.096 -0.000 0.444 118 Q N -1.349 118.567 119.800 0.193 0.000 2.029 118 Q HA -0.458 3.940 4.340 0.096 0.000 0.209 118 Q C 2.787 178.814 176.000 0.045 0.000 0.999 118 Q CA 3.206 59.074 55.803 0.108 0.000 0.857 118 Q CB -0.097 28.698 28.738 0.094 0.000 0.926 118 Q HN -0.666 7.714 8.270 0.184 0.000 0.415 119 L N -3.011 118.266 121.223 0.090 0.000 2.085 119 L HA -0.435 3.967 4.340 0.103 0.000 0.218 119 L C 2.133 178.988 176.870 -0.025 0.000 1.080 119 L CA 2.994 57.915 54.840 0.135 0.000 0.776 119 L CB -0.787 41.486 42.059 0.357 0.000 0.891 119 L HN -0.162 8.130 8.230 0.104 0.000 0.437 120 Y N -1.270 118.801 120.300 -0.381 0.000 2.036 120 Y HA -0.558 3.300 4.550 -1.154 0.000 0.273 120 Y C 1.641 177.283 175.900 -0.429 0.000 1.135 120 Y CA 3.595 61.257 58.100 -0.730 0.000 1.106 120 Y CB -0.161 37.889 38.460 -0.684 0.000 0.976 120 Y HN -0.726 7.427 8.280 -0.050 0.098 0.483 121 R N -2.691 117.704 120.500 -0.176 0.000 2.179 121 R HA -0.559 3.810 4.340 -0.271 -0.192 0.238 121 R C 2.736 178.916 176.300 -0.200 0.000 1.119 121 R CA 3.350 59.282 56.100 -0.280 0.000 0.915 121 R CB -0.741 29.340 30.300 -0.364 0.000 0.870 121 R HN -0.642 7.529 8.270 -0.165 0.000 0.432 122 E N -1.487 118.631 120.200 -0.136 0.000 2.086 122 E HA -0.425 3.892 4.350 -0.055 0.000 0.205 122 E C 2.172 178.700 176.600 -0.119 0.000 1.027 122 E CA 2.884 59.233 56.400 -0.085 0.000 0.830 122 E CB -0.493 29.183 29.700 -0.039 0.000 0.751 122 E HN -0.592 7.699 8.360 -0.115 0.000 0.456 123 K N -0.659 119.627 120.400 -0.189 0.000 2.034 123 K HA -0.349 3.893 4.320 -0.130 0.000 0.214 123 K C 2.411 178.854 176.600 -0.261 0.000 1.051 123 K CA 3.237 59.389 56.287 -0.226 0.000 0.931 123 K CB -0.184 32.110 32.500 -0.344 0.000 0.715 123 K HN -0.644 7.424 8.250 -0.202 0.061 0.446 124 I N -1.747 118.603 120.570 -0.366 0.000 2.145 124 I HA -0.469 3.502 4.170 -0.331 0.000 0.244 124 I C 2.200 178.179 176.117 -0.231 0.000 1.075 124 I CA 3.357 64.472 61.300 -0.308 0.000 1.332 124 I CB -1.035 36.812 38.000 -0.255 0.000 1.033 124 I HN -0.079 7.849 8.210 -0.469 0.000 0.410 125 K N -0.795 119.523 120.400 -0.136 0.000 2.063 125 K HA -0.428 3.853 4.320 -0.065 0.000 0.208 125 K C 2.413 179.052 176.600 0.065 0.000 1.048 125 K CA 3.693 59.990 56.287 0.016 0.000 0.928 125 K CB -0.397 32.182 32.500 0.131 0.000 0.713 125 K HN -0.367 7.724 8.250 -0.131 0.080 0.442 126 S N -0.612 115.085 115.700 -0.005 0.000 2.363 126 S HA -0.242 4.263 4.470 0.058 0.000 0.218 126 S C 2.402 176.977 174.600 -0.040 0.000 1.035 126 S CA 2.731 60.932 58.200 0.002 0.000 1.043 126 S CB -0.741 62.442 63.200 -0.029 0.000 0.986 126 S HN -0.809 7.390 8.310 -0.047 0.084 0.423 127 L N 1.716 122.876 121.223 -0.105 0.000 1.997 127 L HA -0.473 3.805 4.340 -0.103 0.000 0.216 127 L C 2.539 179.305 176.870 -0.174 0.000 1.074 127 L CA 3.326 58.086 54.840 -0.133 0.000 0.763 127 L CB -0.662 41.301 42.059 -0.160 0.000 0.890 127 L HN -0.351 7.806 8.230 -0.121 0.000 0.434 128 A N -2.490 120.166 122.820 -0.274 0.000 2.023 128 A HA -0.500 3.593 4.320 -0.380 0.000 0.223 128 A C 1.675 179.106 177.584 -0.255 0.000 1.180 128 A CA 2.899 54.671 52.037 -0.442 0.000 0.659 128 A CB -0.928 17.482 19.000 -0.984 0.000 0.817 128 A HN 0.249 8.232 8.150 -0.278 0.000 0.466 129 S N -2.087 113.599 115.700 -0.023 0.000 2.355 129 S HA -0.426 4.217 4.470 0.288 0.000 0.222 129 S C 2.263 176.865 174.600 0.003 0.000 1.031 129 S CA 3.033 61.315 58.200 0.137 0.000 0.993 129 S CB -0.234 63.064 63.200 0.163 0.000 0.859 129 S HN 0.155 8.286 8.310 -0.028 0.163 0.453 130 Q N 2.014 121.780 119.800 -0.056 0.000 2.133 130 Q HA -0.385 3.919 4.340 -0.060 0.000 0.208 130 Q C 2.638 178.553 176.000 -0.142 0.000 0.991 130 Q CA 2.861 58.611 55.803 -0.089 0.000 0.867 130 Q CB -0.209 28.466 28.738 -0.105 0.000 0.911 130 Q HN 0.121 8.266 8.270 -0.059 0.089 0.417 131 A N -1.904 120.788 122.820 -0.214 0.000 1.903 131 A HA -0.075 3.981 4.320 -0.440 0.000 0.213 131 A C 1.910 179.394 177.584 -0.167 0.000 1.185 131 A CA 2.528 54.358 52.037 -0.345 0.000 0.628 131 A CB -0.499 18.189 19.000 -0.520 0.000 0.830 131 A HN -0.612 7.407 8.150 -0.202 0.009 0.446 132 T N 1.095 115.611 114.554 -0.064 0.000 2.614 132 T HA -0.423 3.974 4.350 0.080 0.000 0.263 132 T C 1.774 176.484 174.700 0.016 0.000 1.055 132 T CA 4.638 66.770 62.100 0.054 0.000 1.162 132 T CB -0.101 68.900 68.868 0.221 0.000 0.863 132 T HN -0.053 7.968 8.240 -0.087 0.168 0.414 133 R N -0.165 120.347 120.500 0.020 0.000 2.119 133 R HA -0.458 3.870 4.340 -0.020 0.000 0.246 133 R C 0.492 176.771 176.300 -0.035 0.000 1.146 133 R CA 2.697 58.788 56.100 -0.015 0.000 0.962 133 R CB -0.038 30.252 30.300 -0.016 0.000 0.863 133 R HN 0.155 8.347 8.270 0.046 0.105 0.442 134 K N -0.921 119.470 120.400 -0.015 0.000 2.441 134 K HA -0.299 4.010 4.320 -0.018 0.000 0.273 134 K C -0.953 175.725 176.600 0.131 0.000 1.090 134 K CA 1.352 57.671 56.287 0.053 0.000 1.158 134 K CB -0.170 32.402 32.500 0.119 0.000 0.847 134 K HN -0.579 7.647 8.250 -0.028 0.007 0.483 135 H N 0.187 119.252 119.070 -0.009 0.000 2.594 135 H HA -0.407 4.128 4.556 -0.035 0.000 0.316 135 H C -0.233 175.032 175.328 -0.104 0.000 1.107 135 H CA 0.678 56.706 56.048 -0.034 0.000 1.133 135 H CB -2.721 27.040 29.762 -0.000 0.000 1.459 135 H HN 0.637 8.720 8.280 -0.328 0.000 0.411 136 G N -1.740 107.022 108.800 -0.064 0.000 2.685 136 G HA2 -0.490 3.381 3.960 -0.148 0.000 0.357 136 G HA3 -0.490 3.373 3.960 -0.161 0.000 0.357 136 G C 0.161 174.838 174.900 -0.371 0.000 1.272 136 G CA 0.899 45.898 45.100 -0.169 0.000 0.972 136 G HN 0.201 8.377 8.290 -0.068 0.073 0.550 137 T N -1.503 112.723 114.554 -0.546 0.000 2.674 137 T HA -0.357 2.724 4.350 -2.114 0.000 0.265 137 T C 0.549 174.800 174.700 -0.749 0.000 1.039 137 T CA 1.881 63.314 62.100 -1.111 0.000 1.150 137 T CB -0.048 68.413 68.868 -0.678 0.000 0.864 137 T HN -0.157 7.862 8.240 -0.369 0.000 0.427 138 D N 1.795 122.026 120.400 -0.283 0.000 3.304 138 D HA -0.237 4.360 4.640 -0.071 0.000 0.241 138 D C -0.761 175.499 176.300 -0.066 0.000 1.310 138 D CA 1.200 55.136 54.000 -0.108 0.000 0.884 138 D CB -0.510 40.277 40.800 -0.021 0.000 1.167 138 D HN -0.543 7.695 8.370 -0.220 0.000 0.598 139 L N 3.782 125.002 121.223 -0.006 0.000 2.852 139 L HA -0.285 4.221 4.340 0.276 0.000 0.281 139 L C 1.442 178.285 176.870 -0.044 0.000 1.110 139 L CA 0.970 55.859 54.840 0.082 0.000 1.030 139 L CB -0.262 41.815 42.059 0.030 0.000 1.405 139 L HN 0.027 8.277 8.230 0.032 0.000 0.464 140 W N 3.753 125.028 121.300 -0.041 0.000 2.257 140 W HA -0.516 4.045 4.660 -0.165 0.000 0.325 140 W C 0.099 176.565 176.519 -0.089 0.000 1.296 140 W CA 2.275 59.578 57.345 -0.070 0.000 1.297 140 W CB -1.045 28.427 29.460 0.020 0.000 1.131 140 W HN -0.290 8.244 8.180 0.590 0.000 0.492 141 L N -1.521 118.758 121.223 -1.573 0.000 1.997 141 L HA -0.373 3.207 4.340 -1.266 0.000 0.227 141 L C 0.590 177.137 176.870 -0.538 0.000 1.087 141 L CA 1.991 56.085 54.840 -1.244 0.000 0.797 141 L CB -0.192 41.165 42.059 -1.170 0.000 0.902 141 L HN -0.574 6.362 8.230 -2.144 0.007 0.441 142 D N -7.549 112.612 120.400 -0.399 0.000 2.671 142 D HA 0.068 4.569 4.640 -0.230 0.000 0.273 142 D C -1.469 174.724 176.300 -0.178 0.000 1.264 142 D CA -0.890 52.965 54.000 -0.242 0.000 0.788 142 D CB 2.339 43.025 40.800 -0.190 0.000 1.324 142 D HN -0.601 7.513 8.370 -0.426 0.000 0.424 143 S N 0.427 116.048 115.700 -0.132 0.000 2.423 143 S HA 0.085 4.502 4.470 -0.087 0.000 0.302 143 S C 0.264 174.829 174.600 -0.059 0.000 1.143 143 S CA 0.561 58.709 58.200 -0.087 0.000 1.080 143 S CB 0.058 63.217 63.200 -0.069 0.000 1.081 143 S HN 0.254 8.487 8.310 -0.128 0.000 0.522 144 S N 7.519 123.196 115.700 -0.039 0.000 2.371 144 S HA -0.047 4.405 4.470 -0.031 0.000 0.224 144 S C 0.210 174.809 174.600 -0.002 0.000 1.029 144 S CA 1.299 59.490 58.200 -0.016 0.000 0.978 144 S CB 0.288 63.497 63.200 0.015 0.000 0.833 144 S HN 0.245 8.534 8.310 -0.035 0.000 0.466 145 G N 1.033 109.838 108.800 0.008 0.000 2.486 145 G HA2 -0.063 3.899 3.960 0.004 0.000 0.220 145 G HA3 -0.063 3.904 3.960 0.012 0.000 0.220 145 G C -2.843 172.073 174.900 0.027 0.000 1.313 145 G CA -0.869 44.238 45.100 0.012 0.000 1.187 145 G HN -0.339 7.956 8.290 0.009 0.000 0.599 146 P HA 0.238 4.684 4.420 0.045 0.000 0.271 146 P C -0.745 176.573 177.300 0.031 0.000 1.226 146 P CA -0.424 62.694 63.100 0.031 0.000 0.765 146 P CB 0.911 32.622 31.700 0.019 0.000 0.835 147 S N 2.800 118.524 115.700 0.041 0.000 2.505 147 S HA 0.035 4.523 4.470 0.030 0.000 0.276 147 S C 0.071 174.688 174.600 0.029 0.000 1.274 147 S CA -0.045 58.177 58.200 0.036 0.000 1.053 147 S CB 0.386 63.612 63.200 0.044 0.000 0.919 147 S HN 0.073 8.415 8.310 0.054 0.000 0.490 148 S N 4.420 120.134 115.700 0.023 0.000 2.887 148 S HA -0.131 4.349 4.470 0.017 0.000 0.337 148 S C 0.100 174.712 174.600 0.021 0.000 1.209 148 S CA 1.196 59.407 58.200 0.019 0.000 1.186 148 S CB 0.076 63.285 63.200 0.015 0.000 0.925 148 S HN 0.375 8.697 8.310 0.021 0.000 0.522 149 G N 0.000 108.812 108.800 0.020 0.000 5.446 149 G HA2 0.000 nan 3.960 nan 0.000 0.244 149 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 149 G CA 0.000 45.113 45.100 0.021 0.000 0.502 149 G HN 0.000 8.301 8.290 0.019 0.000 0.925