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 2dmb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGD ASKCLATGPG IASTVKTGEE VGFVVDAKTA GKGKVTCTVL DATA SEQUENCE TPDGTEAEAD VIENEDGTYD IFYTAAKPGT YVIYVRFGGV DIPNSPFTVM DATA SEQUENCE ATDGEVTAVE EAPVNACPSG PSSG 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 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.897 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N -0.600 115.096 115.700 -0.006 0.000 2.543 2 S HA 0.742 5.210 4.470 -0.004 0.000 0.274 2 S C -1.074 173.523 174.600 -0.005 0.000 1.149 2 S CA -0.470 57.727 58.200 -0.005 0.000 0.866 2 S CB 1.931 65.128 63.200 -0.005 0.000 1.111 2 S HN 0.570 8.876 8.310 -0.007 0.000 0.457 3 S N -0.307 115.391 115.700 -0.004 0.000 2.656 3 S HA 0.238 4.704 4.470 -0.006 0.000 0.273 3 S C -1.055 173.544 174.600 -0.003 0.000 1.168 3 S CA -0.391 57.807 58.200 -0.004 0.000 0.817 3 S CB 1.466 64.664 63.200 -0.003 0.000 1.146 3 S HN 0.221 8.528 8.310 -0.004 0.000 0.475 4 G N 0.908 109.706 108.800 -0.003 0.000 4.335 4 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.188 4 G HA3 -0.101 3.857 3.960 -0.002 0.000 0.188 4 G C -1.305 173.594 174.900 -0.001 0.000 1.061 4 G CA 0.218 45.317 45.100 -0.002 0.000 1.014 4 G HN 0.006 8.294 8.290 -0.003 0.000 0.340 5 S N 3.454 119.153 115.700 -0.003 0.000 2.481 5 S HA 0.012 4.481 4.470 -0.001 0.000 0.282 5 S C 0.334 174.933 174.600 -0.001 0.000 1.243 5 S CA -0.344 57.855 58.200 -0.002 0.000 1.078 5 S CB 0.361 63.558 63.200 -0.004 0.000 0.916 5 S HN -0.175 8.133 8.310 -0.004 0.000 0.495 6 S N 6.596 122.298 115.700 0.002 0.000 2.560 6 S HA -0.071 4.402 4.470 0.005 0.000 0.276 6 S C 0.814 175.417 174.600 0.005 0.000 1.350 6 S CA 0.576 58.779 58.200 0.005 0.000 1.024 6 S CB 0.609 63.813 63.200 0.007 0.000 0.864 6 S HN 0.177 8.489 8.310 0.002 0.000 0.536 7 G N 1.869 110.675 108.800 0.009 0.000 2.684 7 G HA2 -0.068 3.893 3.960 0.001 0.000 0.255 7 G HA3 -0.068 3.902 3.960 0.018 0.000 0.255 7 G C -0.611 174.299 174.900 0.017 0.000 1.219 7 G CA -0.173 44.934 45.100 0.011 0.000 0.901 7 G HN 0.336 8.632 8.290 0.011 0.000 0.548 8 T N 0.125 114.690 114.554 0.019 0.000 3.177 8 T HA 0.036 4.406 4.350 0.033 0.000 0.262 8 T C 0.191 174.932 174.700 0.069 0.000 0.959 8 T CA 0.972 63.091 62.100 0.030 0.000 0.996 8 T CB 1.623 70.498 68.868 0.011 0.000 1.185 8 T HN 0.058 8.304 8.240 0.010 0.000 0.486 9 G N 2.847 111.690 108.800 0.072 0.000 2.368 9 G HA2 0.088 4.380 3.960 0.292 0.000 0.320 9 G HA3 0.088 4.130 3.960 0.137 0.000 0.320 9 G C -1.635 173.464 174.900 0.331 0.000 1.158 9 G CA -0.793 44.446 45.100 0.232 0.000 0.912 9 G HN -0.412 7.885 8.290 0.012 0.000 0.456 10 D N 4.030 124.640 120.400 0.350 0.000 2.225 10 D HA 0.138 4.891 4.640 0.189 0.000 0.248 10 D C -0.926 175.513 176.300 0.231 0.000 1.096 10 D CA -0.257 53.875 54.000 0.220 0.000 0.863 10 D CB 1.848 42.704 40.800 0.093 0.000 1.156 10 D HN -0.091 8.465 8.370 0.311 0.000 0.450 11 A N 3.895 126.855 122.820 0.232 0.000 1.943 11 A HA -0.100 4.304 4.320 0.141 0.000 0.213 11 A C 1.440 179.034 177.584 0.017 0.000 1.181 11 A CA 2.533 54.672 52.037 0.170 0.000 0.653 11 A CB -0.297 18.834 19.000 0.219 0.000 0.833 11 A HN 0.411 8.677 8.150 0.194 0.000 0.451 12 S N -1.991 113.728 115.700 0.031 0.000 2.400 12 S HA -0.259 4.219 4.470 0.013 0.000 0.232 12 S C 0.740 175.324 174.600 -0.027 0.000 1.025 12 S CA 2.532 60.736 58.200 0.007 0.000 0.993 12 S CB -0.838 62.370 63.200 0.013 0.000 0.808 12 S HN 0.062 8.407 8.310 0.058 0.000 0.478 13 K N -1.291 119.078 120.400 -0.050 0.000 2.155 13 K HA -0.081 4.210 4.320 -0.049 0.000 0.203 13 K C 0.587 177.112 176.600 -0.125 0.000 1.052 13 K CA 0.271 56.513 56.287 -0.076 0.000 0.948 13 K CB -0.125 32.330 32.500 -0.075 0.000 0.728 13 K HN -0.189 8.013 8.250 -0.036 0.026 0.448 14 C N -1.126 118.049 119.300 -0.207 0.000 2.703 14 C HA -0.277 4.030 4.460 -0.254 0.000 0.411 14 C C -0.154 174.774 174.990 -0.103 0.000 1.290 14 C CA 1.314 60.187 59.018 -0.241 0.000 2.054 14 C CB 1.003 28.503 27.740 -0.399 0.000 2.732 14 C HN -0.387 7.576 8.230 -0.224 0.133 0.650 15 L N 5.234 126.414 121.223 -0.071 0.000 2.386 15 L HA 0.341 4.683 4.340 0.003 0.000 0.271 15 L C -1.987 174.892 176.870 0.016 0.000 0.993 15 L CA -1.426 53.406 54.840 -0.013 0.000 0.819 15 L CB 3.191 45.243 42.059 -0.011 0.000 1.294 15 L HN 0.813 8.987 8.230 -0.093 0.000 0.414 16 A N 3.321 126.177 122.820 0.060 0.000 2.267 16 A HA 0.435 4.777 4.320 0.037 0.000 0.315 16 A C -1.052 176.574 177.584 0.070 0.000 1.297 16 A CA -0.941 51.132 52.037 0.060 0.000 0.865 16 A CB 1.325 20.369 19.000 0.073 0.000 1.165 16 A HN 0.364 8.563 8.150 0.081 0.000 0.513 17 T N 1.423 116.015 114.554 0.063 0.000 2.893 17 T HA 0.354 4.739 4.350 0.059 0.000 0.291 17 T C -1.111 173.644 174.700 0.093 0.000 1.028 17 T CA -1.844 60.294 62.100 0.064 0.000 0.995 17 T CB 2.271 71.168 68.868 0.047 0.000 1.051 17 T HN 0.143 8.426 8.240 0.073 0.000 0.470 18 G N 0.283 109.133 108.800 0.083 0.000 2.329 18 G HA2 -0.023 3.981 3.960 0.074 0.000 0.308 18 G HA3 -0.023 4.057 3.960 0.200 0.000 0.308 18 G C -2.347 172.606 174.900 0.088 0.000 1.587 18 G CA -0.083 45.083 45.100 0.109 0.000 0.978 18 G HN -0.057 8.270 8.290 0.062 0.000 0.685 19 P HA -0.045 4.395 4.420 0.033 0.000 0.221 19 P C 1.324 178.653 177.300 0.048 0.000 1.150 19 P CA 1.296 64.419 63.100 0.039 0.000 0.800 19 P CB 0.334 32.041 31.700 0.013 0.000 0.787 20 G N -1.619 107.242 108.800 0.102 0.000 2.534 20 G HA2 -0.149 3.792 3.960 -0.032 0.000 0.217 20 G HA3 -0.149 3.966 3.960 0.260 0.000 0.217 20 G C -0.321 174.705 174.900 0.210 0.000 1.128 20 G CA 0.948 46.132 45.100 0.140 0.000 0.784 20 G HN 0.467 8.810 8.290 0.140 0.031 0.542 21 I N -6.105 114.498 120.570 0.056 0.000 3.941 21 I HA 0.287 4.445 4.170 -0.019 0.000 0.335 21 I C -1.384 174.782 176.117 0.082 0.000 1.402 21 I CA -2.078 59.200 61.300 -0.037 0.000 1.112 21 I CB -0.163 37.662 38.000 -0.293 0.000 1.043 21 I HN -0.913 7.196 8.210 0.083 0.151 0.395 22 A N 1.529 124.388 122.820 0.066 0.000 2.386 22 A HA 0.003 4.349 4.320 0.042 0.000 0.248 22 A C 0.920 178.529 177.584 0.042 0.000 1.082 22 A CA -0.414 51.651 52.037 0.047 0.000 0.789 22 A CB 0.816 19.836 19.000 0.032 0.000 1.025 22 A HN -0.724 7.282 8.150 0.067 0.185 0.490 23 S N -1.273 114.438 115.700 0.019 0.000 2.441 23 S HA -0.258 4.213 4.470 0.002 0.000 0.242 23 S C -0.130 174.481 174.600 0.018 0.000 1.018 23 S CA 2.693 60.898 58.200 0.007 0.000 0.988 23 S CB 0.348 63.543 63.200 -0.009 0.000 0.778 23 S HN 0.278 8.595 8.310 0.011 0.000 0.498 24 T N -6.846 107.721 114.554 0.022 0.000 2.956 24 T HA 0.452 4.952 4.350 0.026 -0.134 0.312 24 T C -1.784 172.928 174.700 0.019 0.000 1.151 24 T CA -1.865 60.247 62.100 0.021 0.000 1.024 24 T CB 3.690 72.565 68.868 0.012 0.000 1.140 24 T HN -0.898 7.291 8.240 0.021 0.064 0.473 25 V N -2.701 117.221 119.914 0.013 0.000 3.156 25 V HA 0.534 4.651 4.120 -0.005 0.000 0.311 25 V C -2.083 173.999 176.094 -0.020 0.000 1.208 25 V CA -3.203 59.094 62.300 -0.004 0.000 1.063 25 V CB 2.926 34.750 31.823 0.002 0.000 1.098 25 V HN 0.980 9.068 8.190 0.014 0.111 0.452 26 K N -0.125 120.254 120.400 -0.035 0.000 2.207 26 K HA 0.674 5.150 4.320 -0.022 -0.169 0.255 26 K C 0.217 176.790 176.600 -0.047 0.000 0.941 26 K CA -1.729 54.539 56.287 -0.032 0.000 0.825 26 K CB 2.375 34.860 32.500 -0.025 0.000 1.119 26 K HN 0.004 8.227 8.250 -0.045 0.000 0.430 27 T N -2.079 112.455 114.554 -0.033 0.000 2.882 27 T HA -0.010 4.307 4.350 -0.054 0.000 0.287 27 T C 1.533 176.223 174.700 -0.016 0.000 1.014 27 T CA 0.051 62.133 62.100 -0.030 0.000 1.049 27 T CB 1.037 69.902 68.868 -0.005 0.000 1.001 27 T HN -0.102 8.126 8.240 -0.020 0.000 0.525 28 G N 4.126 112.922 108.800 -0.006 0.000 2.550 28 G HA2 -0.477 3.490 3.960 0.011 0.000 0.233 28 G HA3 -0.477 3.484 3.960 0.001 0.000 0.233 28 G C -0.543 174.350 174.900 -0.011 0.000 1.170 28 G CA 0.635 45.735 45.100 -0.000 0.000 0.693 28 G HN 0.449 8.738 8.290 -0.002 0.000 0.512 29 E N 1.794 121.979 120.200 -0.026 0.000 2.373 29 E HA -0.036 4.298 4.350 -0.027 0.000 0.263 29 E C -1.478 175.086 176.600 -0.059 0.000 1.073 29 E CA -0.307 56.071 56.400 -0.036 0.000 0.894 29 E CB 0.915 30.593 29.700 -0.038 0.000 1.008 29 E HN -0.375 7.851 8.360 -0.028 0.118 0.420 30 E N 2.983 123.149 120.200 -0.056 0.000 2.081 30 E HA 0.127 4.540 4.350 -0.105 -0.126 0.276 30 E C 0.206 176.749 176.600 -0.094 0.000 0.950 30 E CA -0.850 55.505 56.400 -0.074 0.000 0.776 30 E CB 0.786 30.466 29.700 -0.033 0.000 1.094 30 E HN 0.203 8.539 8.360 -0.040 0.000 0.402 31 V N 1.834 121.608 119.914 -0.234 0.000 3.036 31 V HA 0.376 4.426 4.120 -0.117 0.000 0.308 31 V C -0.871 175.131 176.094 -0.154 0.000 1.070 31 V CA -1.284 60.879 62.300 -0.228 0.000 1.056 31 V CB 1.223 32.813 31.823 -0.389 0.000 1.084 31 V HN 0.190 8.154 8.190 -0.378 0.000 0.471 32 G N -0.431 108.286 108.800 -0.139 0.000 2.575 32 G HA2 0.478 4.159 3.960 -0.785 0.000 0.279 32 G HA3 0.478 4.321 3.960 -0.195 0.000 0.279 32 G C -2.154 172.507 174.900 -0.398 0.000 1.460 32 G CA 0.217 45.067 45.100 -0.417 0.000 1.214 32 G HN 0.019 8.256 8.290 -0.090 0.000 0.582 33 F N 2.801 122.504 119.950 -0.413 0.000 2.497 33 F HA 0.460 4.876 4.527 -0.185 0.000 0.331 33 F C -3.130 172.506 175.800 -0.272 0.000 1.060 33 F CA -2.815 55.036 58.000 -0.249 0.000 0.989 33 F CB 2.563 41.479 39.000 -0.140 0.000 1.245 33 F HN 0.099 7.701 8.300 -1.164 0.000 0.486 34 V N -1.661 118.328 119.914 0.125 0.000 2.925 34 V HA 0.926 5.270 4.120 -0.005 -0.227 0.311 34 V C -1.999 174.191 176.094 0.161 0.000 1.104 34 V CA -3.115 59.226 62.300 0.069 0.000 0.954 34 V CB 4.323 36.147 31.823 0.001 0.000 1.022 34 V HN 0.723 9.030 8.190 0.195 0.000 0.427 35 V N 7.290 127.300 119.914 0.160 0.000 2.333 35 V HA 0.207 4.495 4.120 0.087 -0.116 0.274 35 V C -2.025 174.119 176.094 0.083 0.000 1.028 35 V CA -0.633 61.735 62.300 0.114 0.000 0.851 35 V CB 1.063 32.947 31.823 0.102 0.000 1.000 35 V HN 0.212 8.507 8.190 0.175 0.000 0.456 36 D N 7.746 128.168 120.400 0.038 0.000 2.249 36 D HA 0.195 4.858 4.640 0.039 0.000 0.246 36 D C -2.027 174.253 176.300 -0.034 0.000 1.114 36 D CA -0.457 53.554 54.000 0.018 0.000 0.854 36 D CB 2.892 43.700 40.800 0.014 0.000 1.132 36 D HN 0.313 8.703 8.370 0.033 0.000 0.461 37 A N 5.989 128.786 122.820 -0.037 0.000 2.330 37 A HA 0.493 4.716 4.320 -0.162 0.000 0.313 37 A C -0.758 176.791 177.584 -0.058 0.000 1.124 37 A CA -1.132 50.840 52.037 -0.109 0.000 0.774 37 A CB 2.343 21.243 19.000 -0.167 0.000 1.198 37 A HN 0.280 8.433 8.150 0.006 0.000 0.465 38 K N 4.192 124.550 120.400 -0.069 0.000 2.218 38 K HA 0.110 4.420 4.320 -0.016 0.000 0.214 38 K C 0.692 177.276 176.600 -0.026 0.000 1.033 38 K CA 0.959 57.226 56.287 -0.033 0.000 0.949 38 K CB 0.504 32.987 32.500 -0.028 0.000 0.993 38 K HN 0.381 8.571 8.250 -0.100 0.000 0.464 39 T N -2.345 112.186 114.554 -0.038 0.000 3.023 39 T HA 0.069 4.421 4.350 0.003 0.000 0.253 39 T C 0.358 175.047 174.700 -0.019 0.000 1.038 39 T CA -0.713 61.378 62.100 -0.015 0.000 0.962 39 T CB 0.367 69.230 68.868 -0.007 0.000 1.018 39 T HN -0.031 8.176 8.240 -0.054 0.000 0.521 40 A N 1.110 123.868 122.820 -0.102 0.000 1.954 40 A HA -0.291 4.036 4.320 -0.122 -0.080 0.222 40 A C 0.267 177.908 177.584 0.095 0.000 1.199 40 A CA 2.080 54.007 52.037 -0.185 0.000 0.657 40 A CB -0.026 18.539 19.000 -0.726 0.000 0.823 40 A HN 0.027 8.097 8.150 -0.134 0.000 0.463 41 G N -5.003 103.877 108.800 0.134 0.000 2.501 41 G HA2 -0.259 3.788 3.960 0.144 0.000 0.213 41 G HA3 -0.259 3.852 3.960 0.252 0.000 0.213 41 G C -1.526 173.590 174.900 0.360 0.000 1.158 41 G CA -0.331 44.910 45.100 0.235 0.000 1.079 41 G HN -0.230 8.068 8.290 0.041 0.016 0.586 42 K N 4.236 124.814 120.400 0.296 0.000 2.207 42 K HA 0.309 4.790 4.320 0.269 0.000 0.255 42 K C -1.042 175.526 176.600 -0.053 0.000 0.941 42 K CA -1.432 54.970 56.287 0.192 0.000 0.825 42 K CB 1.612 34.165 32.500 0.089 0.000 1.119 42 K HN 0.100 8.479 8.250 0.215 0.000 0.430 43 G N 1.452 110.178 108.800 -0.123 0.000 2.340 43 G HA2 -0.080 3.671 3.960 -0.350 0.000 0.298 43 G HA3 -0.080 3.130 3.960 -1.251 0.000 0.298 43 G C -2.688 172.059 174.900 -0.255 0.000 1.498 43 G CA -0.081 44.717 45.100 -0.503 0.000 0.847 43 G HN -0.310 8.043 8.290 0.105 0.000 0.594 44 K N -0.255 119.993 120.400 -0.253 0.000 2.156 44 K HA 0.171 4.452 4.320 -0.064 0.000 0.271 44 K C -0.496 175.934 176.600 -0.283 0.000 0.995 44 K CA -0.857 55.336 56.287 -0.156 0.000 0.890 44 K CB 1.624 34.102 32.500 -0.037 0.000 1.073 44 K HN -0.018 8.054 8.250 -0.297 0.000 0.454 45 V N 5.691 125.266 119.914 -0.566 0.000 2.328 45 V HA 0.640 4.921 4.120 -0.193 -0.277 0.278 45 V C 0.047 176.055 176.094 -0.143 0.000 1.021 45 V CA -1.248 60.806 62.300 -0.410 0.000 0.838 45 V CB 0.871 32.292 31.823 -0.670 0.000 0.999 45 V HN 0.368 7.959 8.190 -0.999 0.000 0.447 46 T N 4.851 119.383 114.554 -0.036 0.000 2.859 46 T HA 0.289 4.679 4.350 0.067 0.000 0.281 46 T C -1.308 173.429 174.700 0.063 0.000 1.005 46 T CA -1.645 60.476 62.100 0.035 0.000 1.025 46 T CB 2.531 71.416 68.868 0.028 0.000 0.977 46 T HN -0.146 8.069 8.240 -0.043 0.000 0.458 47 C N 4.371 123.731 119.300 0.099 0.000 2.561 47 C HA 0.859 5.564 4.460 0.092 -0.189 0.319 47 C C -0.751 174.306 174.990 0.111 0.000 1.198 47 C CA -2.295 56.796 59.018 0.121 0.000 1.665 47 C CB 2.837 30.704 27.740 0.213 0.000 2.258 47 C HN 0.417 8.709 8.230 0.103 0.000 0.493 48 T N 8.777 123.397 114.554 0.109 0.000 3.066 48 T HA 0.248 4.657 4.350 0.097 0.000 0.318 48 T C -1.708 173.032 174.700 0.066 0.000 0.979 48 T CA -0.063 62.109 62.100 0.121 0.000 1.025 48 T CB 1.948 70.935 68.868 0.199 0.000 1.002 48 T HN 0.052 8.345 8.240 0.089 0.000 0.453 49 V N 9.102 129.018 119.914 0.003 0.000 2.389 49 V HA -0.039 3.986 4.120 -0.158 0.000 0.264 49 V C -1.943 174.140 176.094 -0.018 0.000 1.049 49 V CA 0.383 62.629 62.300 -0.091 0.000 0.932 49 V CB 0.010 31.706 31.823 -0.212 0.000 1.011 49 V HN 0.749 8.957 8.190 0.029 0.000 0.475 50 L N 9.002 130.199 121.223 -0.043 0.000 2.289 50 L HA 0.464 4.791 4.340 -0.023 0.000 0.285 50 L C -0.365 176.356 176.870 -0.248 0.000 1.049 50 L CA -2.227 52.577 54.840 -0.061 0.000 0.804 50 L CB 2.322 44.383 42.059 0.004 0.000 1.195 50 L HN 0.861 8.924 8.230 -0.089 0.113 0.428 51 T N 3.792 118.159 114.554 -0.311 0.000 2.922 51 T HA 0.517 4.019 4.350 -1.413 0.000 0.285 51 T C -0.256 174.167 174.700 -0.461 0.000 1.005 51 T CA -2.829 58.884 62.100 -0.645 0.000 1.061 51 T CB 0.251 68.906 68.868 -0.356 0.000 1.007 51 T HN 0.665 8.804 8.240 -0.169 0.000 0.502 52 P HA 0.009 4.313 4.420 -0.193 0.000 0.239 52 P C -0.855 176.360 177.300 -0.142 0.000 1.184 52 P CA 1.585 64.535 63.100 -0.250 0.000 0.760 52 P CB -0.068 31.522 31.700 -0.183 0.000 0.884 53 D N -2.423 117.890 120.400 -0.145 0.000 2.327 53 D HA -0.031 4.577 4.640 -0.054 0.000 0.205 53 D C 0.731 176.996 176.300 -0.057 0.000 0.989 53 D CA 0.007 53.962 54.000 -0.075 0.000 0.873 53 D CB 0.641 41.408 40.800 -0.055 0.000 0.955 53 D HN -0.241 7.898 8.370 -0.211 0.105 0.515 54 G N -1.367 107.391 108.800 -0.071 0.000 2.145 54 G HA2 -0.252 3.684 3.960 -0.040 0.000 0.145 54 G HA3 -0.252 3.690 3.960 -0.030 0.000 0.145 54 G C -0.518 174.363 174.900 -0.032 0.000 1.017 54 G CA -0.043 45.032 45.100 -0.042 0.000 0.682 54 G HN -0.501 7.725 8.290 -0.107 0.000 0.504 55 T N -2.779 111.749 114.554 -0.043 0.000 2.906 55 T HA 0.329 4.673 4.350 -0.011 0.000 0.295 55 T C -2.236 172.452 174.700 -0.021 0.000 1.075 55 T CA -2.471 59.616 62.100 -0.022 0.000 1.005 55 T CB 2.321 71.181 68.868 -0.013 0.000 1.136 55 T HN -0.407 7.790 8.240 -0.072 0.000 0.498 56 E N 2.344 122.546 120.200 0.004 0.000 2.283 56 E HA 0.295 4.655 4.350 0.016 0.000 0.271 56 E C -0.687 175.931 176.600 0.030 0.000 1.031 56 E CA -0.227 56.184 56.400 0.020 0.000 0.868 56 E CB 1.181 30.901 29.700 0.032 0.000 1.094 56 E HN 0.337 8.701 8.360 0.007 0.000 0.401 57 A N 3.155 126.001 122.820 0.044 0.000 2.309 57 A HA 0.260 4.621 4.320 0.068 0.000 0.317 57 A C -1.241 176.388 177.584 0.074 0.000 1.134 57 A CA -0.802 51.277 52.037 0.069 0.000 0.866 57 A CB 1.541 20.602 19.000 0.102 0.000 1.329 57 A HN 0.393 8.567 8.150 0.040 0.000 0.477 58 E N -0.267 119.987 120.200 0.090 0.000 2.227 58 E HA 0.013 4.410 4.350 0.078 0.000 0.282 58 E C -1.313 175.361 176.600 0.123 0.000 1.015 58 E CA -0.501 55.954 56.400 0.091 0.000 0.823 58 E CB 0.613 30.360 29.700 0.080 0.000 1.081 58 E HN 0.230 8.650 8.360 0.099 0.000 0.396 59 A N 5.718 128.608 122.820 0.118 0.000 2.363 59 A HA 0.234 4.802 4.320 0.195 -0.132 0.296 59 A C -1.311 176.351 177.584 0.130 0.000 1.237 59 A CA -1.091 51.036 52.037 0.150 0.000 0.773 59 A CB 1.650 20.740 19.000 0.150 0.000 1.153 59 A HN 0.238 8.447 8.150 0.098 0.000 0.473 60 D N 4.910 125.396 120.400 0.143 0.000 2.389 60 D HA 0.021 4.721 4.640 0.101 0.000 0.247 60 D C -1.336 175.048 176.300 0.140 0.000 1.128 60 D CA 0.644 54.723 54.000 0.131 0.000 0.884 60 D CB 1.599 42.474 40.800 0.125 0.000 1.194 60 D HN 0.034 8.506 8.370 0.169 0.000 0.441 61 V N 1.067 121.054 119.914 0.122 0.000 2.483 61 V HA 0.351 4.681 4.120 0.121 -0.138 0.297 61 V C -0.772 175.382 176.094 0.099 0.000 1.027 61 V CA -0.933 61.448 62.300 0.135 0.000 0.855 61 V CB 2.148 34.081 31.823 0.184 0.000 0.995 61 V HN 0.030 8.282 8.190 0.103 0.000 0.424 62 I N 7.969 128.579 120.570 0.067 0.000 2.439 62 I HA 0.311 4.457 4.170 -0.040 0.000 0.285 62 I C -1.534 174.455 176.117 -0.213 0.000 1.021 62 I CA -1.204 60.078 61.300 -0.028 0.000 1.091 62 I CB 2.773 40.793 38.000 0.034 0.000 1.242 62 I HN 0.638 8.902 8.210 0.089 0.000 0.439 63 E N 7.858 127.809 120.200 -0.415 0.000 2.374 63 E HA 0.129 3.791 4.350 -1.347 -0.120 0.260 63 E C -1.153 175.230 176.600 -0.363 0.000 1.101 63 E CA -0.382 55.543 56.400 -0.793 0.000 0.907 63 E CB 1.092 30.311 29.700 -0.802 0.000 1.014 63 E HN 0.313 8.505 8.360 -0.280 0.000 0.427 64 N N 0.294 118.815 118.700 -0.299 0.000 2.262 64 N HA 0.217 4.895 4.740 -0.104 0.000 0.295 64 N C 0.199 175.670 175.510 -0.066 0.000 1.161 64 N CA -0.468 52.509 53.050 -0.121 0.000 0.767 64 N CB 3.296 41.745 38.487 -0.063 0.000 1.499 64 N HN 0.084 8.223 8.380 -0.401 0.000 0.476 65 E N 1.240 121.420 120.200 -0.033 0.000 2.333 65 E HA -0.189 4.157 4.350 -0.006 0.000 0.198 65 E C -0.024 176.583 176.600 0.012 0.000 1.007 65 E CA 2.188 58.584 56.400 -0.007 0.000 0.845 65 E CB -0.057 29.640 29.700 -0.005 0.000 0.766 65 E HN 0.439 8.778 8.360 -0.034 0.000 0.507 66 D N -2.584 117.824 120.400 0.013 0.000 2.325 66 D HA 0.068 4.724 4.640 0.027 0.000 0.234 66 D C 0.018 176.350 176.300 0.053 0.000 1.122 66 D CA -0.150 53.867 54.000 0.028 0.000 0.850 66 D CB -0.066 40.748 40.800 0.022 0.000 0.921 66 D HN 0.001 8.309 8.370 0.000 0.062 0.513 67 G N -0.579 108.265 108.800 0.073 0.000 2.198 67 G HA2 -0.367 3.708 3.960 0.191 0.000 0.260 67 G HA3 -0.367 3.672 3.960 0.131 0.000 0.260 67 G C -1.221 173.800 174.900 0.202 0.000 1.025 67 G CA 0.670 45.858 45.100 0.147 0.000 0.769 67 G HN -0.298 7.835 8.290 0.049 0.186 0.507 68 T N -4.422 110.224 114.554 0.152 0.000 2.885 68 T HA 0.346 5.052 4.350 0.258 -0.201 0.285 68 T C -1.908 172.907 174.700 0.193 0.000 1.019 68 T CA -2.367 59.850 62.100 0.194 0.000 1.010 68 T CB 2.874 71.795 68.868 0.089 0.000 1.022 68 T HN -1.069 7.188 8.240 0.068 0.025 0.466 69 Y N 0.766 121.086 120.300 0.034 0.000 2.331 69 Y HA 0.341 5.097 4.550 0.029 -0.188 0.334 69 Y C -0.696 175.178 175.900 -0.043 0.000 0.960 69 Y CA -1.447 56.667 58.100 0.024 0.000 1.130 69 Y CB 2.584 41.077 38.460 0.055 0.000 1.164 69 Y HN -0.249 8.257 8.280 0.376 0.000 0.458 70 D N 4.429 124.832 120.400 0.006 0.000 2.280 70 D HA 0.391 4.990 4.640 -0.297 -0.137 0.243 70 D C -0.785 175.326 176.300 -0.314 0.000 1.129 70 D CA 0.775 54.669 54.000 -0.177 0.000 0.848 70 D CB 1.550 42.361 40.800 0.018 0.000 1.107 70 D HN 0.756 9.021 8.370 -0.009 0.100 0.471 71 I N 1.741 121.761 120.570 -0.916 0.000 2.689 71 I HA 0.904 5.147 4.170 -0.250 -0.223 0.299 71 I C -1.659 173.621 176.117 -1.394 0.000 1.059 71 I CA -1.302 59.467 61.300 -0.884 0.000 1.055 71 I CB 3.921 41.402 38.000 -0.865 0.000 1.243 71 I HN 0.694 8.226 8.210 -1.129 0.000 0.425 72 F N 1.185 120.943 119.950 -0.320 0.000 2.613 72 F HA 0.599 5.044 4.527 -0.322 -0.112 0.310 72 F C -1.752 174.055 175.800 0.013 0.000 1.085 72 F CA -1.902 55.970 58.000 -0.214 0.000 0.945 72 F CB 3.741 42.641 39.000 -0.166 0.000 1.298 72 F HN -0.239 8.148 8.300 0.144 0.000 0.455 73 Y N -4.352 116.029 120.300 0.136 0.000 2.641 73 Y HA 0.386 4.999 4.550 0.105 0.000 0.333 73 Y C -2.713 173.232 175.900 0.075 0.000 1.174 73 Y CA -0.820 57.345 58.100 0.108 0.000 1.057 73 Y CB 1.585 40.119 38.460 0.123 0.000 1.322 73 Y HN 0.112 8.279 8.280 -0.189 0.000 0.457 74 T N 2.374 117.082 114.554 0.257 0.000 2.950 74 T HA 0.401 4.878 4.350 -0.014 -0.136 0.288 74 T C -0.422 174.400 174.700 0.205 0.000 1.035 74 T CA -1.390 60.785 62.100 0.125 0.000 1.028 74 T CB 1.948 70.863 68.868 0.078 0.000 1.109 74 T HN 0.355 8.787 8.240 0.320 0.000 0.514 75 A N 3.296 126.154 122.820 0.063 0.000 2.399 75 A HA 0.426 4.752 4.320 0.010 0.000 0.327 75 A C -0.915 176.702 177.584 0.054 0.000 1.367 75 A CA -1.536 50.490 52.037 -0.018 0.000 0.842 75 A CB -0.157 18.713 19.000 -0.217 0.000 1.142 75 A HN 0.557 8.716 8.150 0.015 0.000 0.495 76 A N 4.929 127.831 122.820 0.135 0.000 1.865 76 A HA -0.174 4.195 4.320 0.082 0.000 0.217 76 A C 0.042 177.696 177.584 0.116 0.000 1.191 76 A CA 2.402 54.509 52.037 0.117 0.000 0.623 76 A CB 0.243 19.319 19.000 0.126 0.000 0.826 76 A HN 0.752 9.018 8.150 0.193 0.000 0.444 77 K N -2.976 117.535 120.400 0.186 0.000 2.385 77 K HA 0.501 4.888 4.320 0.111 0.000 0.248 77 K C -2.638 174.104 176.600 0.237 0.000 0.955 77 K CA -2.961 53.426 56.287 0.167 0.000 0.816 77 K CB 1.395 33.978 32.500 0.139 0.000 1.250 77 K HN -0.725 7.696 8.250 0.285 0.000 0.434 78 P HA -0.104 4.475 4.420 0.135 -0.077 0.274 78 P C -0.782 176.661 177.300 0.238 0.000 1.260 78 P CA -0.410 62.789 63.100 0.164 0.000 0.793 78 P CB 0.698 32.452 31.700 0.089 0.000 1.048 79 G N -0.830 108.098 108.800 0.214 0.000 2.250 79 G HA2 -0.125 3.901 3.960 0.110 0.000 0.252 79 G HA3 -0.125 3.929 3.960 0.157 0.000 0.252 79 G C -2.225 172.805 174.900 0.217 0.000 1.325 79 G CA -0.306 44.900 45.100 0.177 0.000 1.091 79 G HN -0.298 8.093 8.290 0.168 0.000 0.476 80 T N 4.097 118.735 114.554 0.139 0.000 2.801 80 T HA 0.621 5.202 4.350 0.161 -0.135 0.306 80 T C -1.341 173.414 174.700 0.092 0.000 1.020 80 T CA -0.375 61.798 62.100 0.121 0.000 0.948 80 T CB 0.001 68.893 68.868 0.039 0.000 0.962 80 T HN -0.001 8.276 8.240 0.062 0.000 0.465 81 Y N 6.785 127.072 120.300 -0.021 0.000 2.323 81 Y HA 0.110 4.768 4.550 -0.054 -0.140 0.331 81 Y C -0.967 174.871 175.900 -0.105 0.000 1.092 81 Y CA -0.814 57.252 58.100 -0.057 0.000 1.150 81 Y CB 1.664 40.090 38.460 -0.057 0.000 1.200 81 Y HN 0.196 8.720 8.280 0.407 0.000 0.472 82 V N 3.236 123.106 119.914 -0.074 0.000 2.357 82 V HA 0.186 4.198 4.120 -0.180 0.000 0.284 82 V C -1.116 174.755 176.094 -0.371 0.000 1.018 82 V CA -1.253 60.904 62.300 -0.237 0.000 0.841 82 V CB 1.056 32.691 31.823 -0.312 0.000 0.991 82 V HN 0.128 8.249 8.190 -0.115 0.000 0.437 83 I N 8.124 128.490 120.570 -0.340 0.000 2.339 83 I HA 0.445 4.710 4.170 -0.264 -0.253 0.290 83 I C -0.893 175.003 176.117 -0.368 0.000 0.994 83 I CA -1.279 59.829 61.300 -0.319 0.000 1.191 83 I CB 1.617 39.447 38.000 -0.282 0.000 1.343 83 I HN -0.298 7.781 8.210 -0.219 0.000 0.458 84 Y N 7.034 127.314 120.300 -0.035 0.000 2.335 84 Y HA 0.451 5.025 4.550 0.041 0.000 0.339 84 Y C -0.494 175.374 175.900 -0.053 0.000 0.987 84 Y CA -1.495 56.600 58.100 -0.009 0.000 1.140 84 Y CB 1.279 39.742 38.460 0.005 0.000 1.173 84 Y HN 0.269 8.541 8.280 -0.013 0.000 0.486 85 V N 2.623 122.584 119.914 0.078 0.000 2.735 85 V HA 0.882 5.247 4.120 0.012 -0.239 0.310 85 V C -1.116 175.021 176.094 0.071 0.000 1.061 85 V CA -2.322 59.976 62.300 -0.002 0.000 0.913 85 V CB 3.738 35.438 31.823 -0.206 0.000 1.005 85 V HN 0.177 8.455 8.190 0.147 0.000 0.428 86 R N 2.846 123.379 120.500 0.055 0.000 2.626 86 R HA 0.588 5.128 4.340 0.104 -0.138 0.274 86 R C -2.869 173.481 176.300 0.083 0.000 1.031 86 R CA -1.564 54.580 56.100 0.072 0.000 0.898 86 R CB 4.309 34.633 30.300 0.040 0.000 1.222 86 R HN -0.147 8.141 8.270 0.030 0.000 0.455 87 F N 4.900 124.820 119.950 -0.050 0.000 2.449 87 F HA 0.356 4.927 4.527 -0.136 -0.126 0.342 87 F C 0.465 176.232 175.800 -0.054 0.000 1.127 87 F CA -1.395 56.557 58.000 -0.080 0.000 0.975 87 F CB 2.398 41.360 39.000 -0.063 0.000 1.146 87 F HN 0.600 8.923 8.300 0.201 0.098 0.444 88 G N 8.116 116.460 108.800 -0.760 0.000 2.258 88 G HA2 -0.388 3.324 3.960 -0.500 0.000 0.274 88 G HA3 -0.388 3.028 3.960 -0.906 0.000 0.274 88 G C -0.074 174.647 174.900 -0.297 0.000 1.021 88 G CA 0.590 45.304 45.100 -0.644 0.000 0.798 88 G HN 0.539 8.410 8.290 -0.606 0.055 0.507 89 G N -2.775 105.917 108.800 -0.180 0.000 2.142 89 G HA2 -0.341 3.578 3.960 -0.069 0.000 0.225 89 G HA3 -0.341 3.564 3.960 -0.092 0.000 0.225 89 G C -1.176 173.695 174.900 -0.048 0.000 1.015 89 G CA -0.242 44.803 45.100 -0.092 0.000 0.716 89 G HN 0.035 8.186 8.290 -0.176 0.034 0.508 90 V N -0.959 118.945 119.914 -0.017 0.000 2.525 90 V HA 0.084 4.218 4.120 0.023 0.000 0.299 90 V C -1.632 174.509 176.094 0.078 0.000 1.034 90 V CA -1.142 61.181 62.300 0.038 0.000 0.863 90 V CB 3.146 35.013 31.823 0.072 0.000 0.999 90 V HN -1.006 7.132 8.190 -0.028 0.035 0.423 91 D N 7.352 127.793 120.400 0.068 0.000 2.342 91 D HA 0.017 4.881 4.640 0.105 -0.161 0.260 91 D C 0.649 177.013 176.300 0.106 0.000 1.278 91 D CA -0.163 53.893 54.000 0.093 0.000 0.910 91 D CB 0.179 41.029 40.800 0.084 0.000 1.079 91 D HN 0.159 8.558 8.370 0.048 0.000 0.496 92 I N 1.142 121.791 120.570 0.131 0.000 3.094 92 I HA 0.062 4.293 4.170 0.102 0.000 0.291 92 I C 0.230 176.408 176.117 0.101 0.000 1.250 92 I CA -1.040 60.333 61.300 0.123 0.000 1.401 92 I CB -0.785 37.306 38.000 0.151 0.000 1.343 92 I HN -0.520 7.775 8.210 0.142 0.000 0.599 93 P HA -0.063 4.369 4.420 0.019 0.000 0.239 93 P C -1.040 176.241 177.300 -0.031 0.000 1.184 93 P CA 1.424 64.533 63.100 0.016 0.000 0.760 93 P CB -0.418 31.283 31.700 0.001 0.000 0.884 94 N N -4.067 114.624 118.700 -0.016 0.000 2.205 94 N HA 0.043 4.589 4.740 -0.322 0.000 0.201 94 N C -1.584 173.743 175.510 -0.304 0.000 1.128 94 N CA 0.451 53.344 53.050 -0.261 0.000 0.867 94 N CB 1.195 39.502 38.487 -0.300 0.000 0.996 94 N HN -0.115 8.204 8.380 0.086 0.113 0.503 95 S N 1.081 116.856 115.700 0.126 0.000 2.541 95 S HA 0.363 5.085 4.470 0.420 0.000 0.283 95 S C -1.977 172.699 174.600 0.126 0.000 1.196 95 S CA -2.342 56.016 58.200 0.263 0.000 1.062 95 S CB 1.038 64.434 63.200 0.328 0.000 1.009 95 S HN -0.665 7.563 8.310 0.138 0.165 0.502 96 P HA 0.054 4.564 4.420 0.149 0.000 0.275 96 P C -1.320 176.026 177.300 0.076 0.000 1.270 96 P CA -0.289 62.858 63.100 0.078 0.000 0.791 96 P CB 0.765 32.404 31.700 -0.103 0.000 1.089 97 F N -0.812 119.012 119.950 -0.210 0.000 2.325 97 F HA 0.222 4.674 4.527 -0.124 0.000 0.369 97 F C 0.245 175.960 175.800 -0.142 0.000 1.095 97 F CA -1.617 56.285 58.000 -0.164 0.000 1.082 97 F CB 0.812 39.696 39.000 -0.194 0.000 1.289 97 F HN -0.181 8.160 8.300 0.067 0.000 0.462 98 T N 8.067 122.596 114.554 -0.043 0.000 2.754 98 T HA -0.069 4.269 4.350 -0.019 0.000 0.282 98 T C -1.118 173.592 174.700 0.017 0.000 0.923 98 T CA 1.517 63.603 62.100 -0.023 0.000 1.164 98 T CB -0.946 67.894 68.868 -0.047 0.000 0.873 98 T HN 0.628 8.789 8.240 -0.132 0.000 0.537 99 V N 7.462 127.408 119.914 0.054 0.000 2.628 99 V HA 0.191 4.348 4.120 0.062 0.000 0.306 99 V C -2.194 173.956 176.094 0.093 0.000 1.045 99 V CA -1.318 61.029 62.300 0.078 0.000 0.905 99 V CB 2.735 34.623 31.823 0.108 0.000 0.997 99 V HN -0.044 8.178 8.190 0.052 0.000 0.436 100 M N 6.717 126.358 119.600 0.068 0.000 2.134 100 M HA 0.538 5.249 4.480 0.109 -0.166 0.310 100 M C -2.266 174.059 176.300 0.041 0.000 0.966 100 M CA -1.663 53.679 55.300 0.070 0.000 0.922 100 M CB 3.535 36.163 32.600 0.047 0.000 1.537 100 M HN 0.005 8.327 8.290 0.053 0.000 0.424 101 A N 8.018 130.860 122.820 0.037 0.000 2.260 101 A HA 0.635 5.122 4.320 -0.034 -0.187 0.312 101 A C -0.995 176.598 177.584 0.016 0.000 1.321 101 A CA -1.906 50.117 52.037 -0.023 0.000 0.928 101 A CB 1.107 20.014 19.000 -0.155 0.000 1.158 101 A HN 0.420 8.631 8.150 0.102 0.000 0.542 102 T N 0.855 115.414 114.554 0.008 0.000 2.925 102 T HA 0.297 4.662 4.350 0.026 0.000 0.285 102 T C 0.547 175.252 174.700 0.010 0.000 1.021 102 T CA -1.585 60.524 62.100 0.015 0.000 1.042 102 T CB 2.412 71.288 68.868 0.013 0.000 1.037 102 T HN 0.252 8.491 8.240 -0.002 0.000 0.481 103 D N 2.979 123.388 120.400 0.015 0.000 2.317 103 D HA 0.079 4.726 4.640 0.011 0.000 0.211 103 D C 1.006 177.310 176.300 0.007 0.000 0.966 103 D CA 1.468 55.475 54.000 0.012 0.000 0.876 103 D CB 0.331 41.141 40.800 0.017 0.000 0.927 103 D HN 0.371 8.753 8.370 0.019 0.000 0.519 104 G N -1.929 106.875 108.800 0.007 0.000 2.601 104 G HA2 -0.315 3.647 3.960 0.003 0.000 0.224 104 G HA3 -0.315 3.647 3.960 0.003 0.000 0.224 104 G C -1.147 173.756 174.900 0.005 0.000 1.171 104 G CA -0.384 44.718 45.100 0.004 0.000 1.009 104 G HN -0.178 8.073 8.290 0.009 0.045 0.589 105 E N 1.607 121.810 120.200 0.004 0.000 2.280 105 E HA 0.203 4.556 4.350 0.005 0.000 0.264 105 E C 0.344 176.948 176.600 0.005 0.000 1.064 105 E CA -1.173 55.230 56.400 0.004 0.000 0.900 105 E CB 0.972 30.674 29.700 0.003 0.000 1.123 105 E HN 0.131 8.493 8.360 0.003 0.000 0.418 106 V N -1.817 118.101 119.914 0.005 0.000 2.694 106 V HA -0.073 4.051 4.120 0.007 0.000 0.306 106 V C -1.015 175.082 176.094 0.005 0.000 1.054 106 V CA 1.452 63.756 62.300 0.006 0.000 1.161 106 V CB 0.241 32.068 31.823 0.006 0.000 0.916 106 V HN 0.079 8.272 8.190 0.005 0.000 0.490 107 T N 2.547 117.105 114.554 0.006 0.000 2.821 107 T HA 0.118 4.471 4.350 0.005 0.000 0.306 107 T C -1.403 173.301 174.700 0.006 0.000 1.313 107 T CA -1.282 60.822 62.100 0.006 0.000 1.012 107 T CB 1.682 70.553 68.868 0.006 0.000 1.298 107 T HN -0.253 7.991 8.240 0.007 0.000 0.502 108 A N 4.899 127.722 122.820 0.006 0.000 2.323 108 A HA 0.480 4.804 4.320 0.007 0.000 0.305 108 A C -0.627 176.961 177.584 0.006 0.000 1.275 108 A CA -0.639 51.401 52.037 0.006 0.000 0.804 108 A CB 0.439 19.442 19.000 0.005 0.000 1.152 108 A HN 0.309 8.462 8.150 0.005 0.000 0.487 109 V N 2.362 122.280 119.914 0.007 0.000 3.133 109 V HA 0.187 4.311 4.120 0.006 0.000 0.305 109 V C -0.644 175.454 176.094 0.006 0.000 1.084 109 V CA -0.500 61.804 62.300 0.007 0.000 1.089 109 V CB 0.892 32.720 31.823 0.009 0.000 1.073 109 V HN 0.209 8.403 8.190 0.008 0.000 0.477 110 E N 3.025 123.229 120.200 0.006 0.000 2.263 110 E HA 0.263 4.616 4.350 0.005 0.000 0.268 110 E C -0.962 175.641 176.600 0.006 0.000 0.884 110 E CA -0.655 55.748 56.400 0.005 0.000 0.766 110 E CB 1.127 30.829 29.700 0.004 0.000 1.196 110 E HN -0.020 8.344 8.360 0.006 0.000 0.416 111 E N 2.324 122.528 120.200 0.006 0.000 2.248 111 E HA 0.308 4.662 4.350 0.006 0.000 0.267 111 E C -1.398 175.205 176.600 0.005 0.000 0.877 111 E CA -0.150 56.253 56.400 0.006 0.000 0.759 111 E CB 1.750 31.454 29.700 0.007 0.000 1.182 111 E HN 0.326 8.690 8.360 0.006 0.000 0.418 112 A N 3.999 126.822 122.820 0.005 0.000 2.435 112 A HA 0.513 4.836 4.320 0.004 0.000 0.304 112 A C -2.251 175.335 177.584 0.004 0.000 1.064 112 A CA -1.151 50.889 52.037 0.004 0.000 0.727 112 A CB 0.447 19.449 19.000 0.004 0.000 1.284 112 A HN 0.150 8.303 8.150 0.005 0.000 0.415 113 P HA 0.121 4.544 4.420 0.004 0.000 0.271 113 P C -1.146 176.156 177.300 0.003 0.000 1.216 113 P CA -0.356 62.746 63.100 0.004 0.000 0.776 113 P CB 0.704 32.407 31.700 0.004 0.000 0.881 114 V N -1.883 118.033 119.914 0.003 0.000 2.349 114 V HA 0.252 4.373 4.120 0.003 0.000 0.284 114 V C -0.803 175.292 176.094 0.003 0.000 1.014 114 V CA -0.618 61.684 62.300 0.003 0.000 0.826 114 V CB 0.681 32.506 31.823 0.003 0.000 1.009 114 V HN -0.019 8.173 8.190 0.004 0.000 0.431 115 N N 6.567 125.268 118.700 0.003 0.000 2.416 115 N HA -0.034 4.707 4.740 0.003 0.000 0.246 115 N C -0.964 174.548 175.510 0.002 0.000 1.260 115 N CA 0.542 53.593 53.050 0.002 0.000 0.897 115 N CB 0.579 39.067 38.487 0.002 0.000 1.110 115 N HN 0.423 8.804 8.380 0.002 0.000 0.439 116 A N 1.087 123.908 122.820 0.002 0.000 2.540 116 A HA 0.449 4.770 4.320 0.002 0.000 0.297 116 A C -1.641 175.944 177.584 0.002 0.000 1.056 116 A CA -0.568 51.470 52.037 0.002 0.000 0.700 116 A CB 0.967 19.968 19.000 0.002 0.000 1.280 116 A HN 0.825 8.977 8.150 0.002 0.000 0.398 117 C N 2.295 121.596 119.300 0.002 0.000 2.634 117 C HA 0.903 5.364 4.460 0.002 0.000 0.313 117 C C -1.846 173.145 174.990 0.002 0.000 1.198 117 C CA -2.003 57.016 59.018 0.002 0.000 1.605 117 C CB 2.171 29.912 27.740 0.001 0.000 2.196 117 C HN 0.470 8.701 8.230 0.002 0.000 0.486 118 P HA 0.304 4.725 4.420 0.001 0.000 0.282 118 P C -1.768 175.533 177.300 0.001 0.000 1.286 118 P CA 0.003 63.104 63.100 0.001 0.000 0.777 118 P CB 0.923 32.624 31.700 0.001 0.000 1.184 119 S N -2.539 113.162 115.700 0.001 0.000 2.677 119 S HA 0.096 4.566 4.470 0.001 0.000 0.304 119 S C -0.950 173.651 174.600 0.001 0.000 1.108 119 S CA -0.507 57.694 58.200 0.001 0.000 0.944 119 S CB 1.377 64.577 63.200 0.001 0.000 1.127 119 S HN -0.136 8.174 8.310 0.001 0.000 0.511 120 G N -0.280 108.520 108.800 0.001 0.000 2.535 120 G HA2 -0.085 3.875 3.960 0.001 0.000 0.662 120 G HA3 -0.085 3.875 3.960 0.001 0.000 0.662 120 G C -2.796 172.104 174.900 0.001 0.000 1.417 120 G CA -0.739 44.362 45.100 0.001 0.000 0.866 120 G HN 0.084 8.374 8.290 0.001 0.000 0.647 121 P HA 0.406 4.826 4.420 0.001 0.000 0.273 121 P C -1.122 176.179 177.300 0.001 0.000 1.250 121 P CA -0.615 62.486 63.100 0.001 0.000 0.793 121 P CB 1.295 32.996 31.700 0.000 0.000 1.011 122 S N -0.740 114.960 115.700 0.001 0.000 2.510 122 S HA 0.020 4.490 4.470 0.001 0.000 0.230 122 S C -0.245 174.355 174.600 0.001 0.000 1.066 122 S CA 0.607 58.807 58.200 0.001 0.000 0.941 122 S CB 0.329 63.530 63.200 0.001 0.000 0.829 122 S HN -0.135 8.175 8.310 0.001 0.000 0.530 123 S N 0.821 116.521 115.700 0.000 0.000 3.549 123 S HA -0.130 4.341 4.470 0.000 0.000 0.366 123 S C -0.812 173.789 174.600 0.000 0.000 1.012 123 S CA 0.087 58.287 58.200 0.000 0.000 1.141 123 S CB -0.087 63.113 63.200 0.000 0.000 0.910 123 S HN -0.177 8.134 8.310 0.000 0.000 0.471 124 G N 0.000 108.800 108.800 0.000 0.000 5.446 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 124 G CA 0.000 45.100 45.100 0.000 0.000 0.502 124 G HN 0.000 8.284 8.290 0.000 0.006 0.925