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 2d8m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEPR RPRAGPEELG KILQGVVVVL SGFQNPFRSE LRDKALELGA DATA SEQUENCE KYRPDWTRDS THLICAFANT PKYSQVLGLG GRIVRKEWVL DCHRMRRRLP DATA SEQUENCE SQRYLMAGPG SSSEEDEASH SGGSGPSSG 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 0.382 116.079 115.700 -0.004 0.000 2.572 2 S HA 0.247 4.716 4.470 -0.002 0.000 0.274 2 S C -0.347 174.252 174.600 -0.003 0.000 1.150 2 S CA -0.097 58.101 58.200 -0.003 0.000 0.944 2 S CB 2.026 65.225 63.200 -0.002 0.000 1.071 2 S HN -0.020 8.287 8.310 -0.005 0.000 0.479 3 S N 4.322 120.020 115.700 -0.003 0.000 2.586 3 S HA 0.133 4.601 4.470 -0.004 0.000 0.274 3 S C 0.282 174.881 174.600 -0.003 0.000 1.281 3 S CA -0.276 57.922 58.200 -0.003 0.000 1.035 3 S CB 0.716 63.915 63.200 -0.003 0.000 0.962 3 S HN -0.050 8.259 8.310 -0.002 0.000 0.512 4 G N 1.182 109.980 108.800 -0.003 0.000 2.428 4 G HA2 0.122 4.081 3.960 -0.002 0.000 0.320 4 G HA3 0.122 4.080 3.960 -0.003 0.000 0.320 4 G C -0.927 173.971 174.900 -0.003 0.000 1.098 4 G CA -0.294 44.804 45.100 -0.003 0.000 0.984 4 G HN 0.254 8.542 8.290 -0.004 0.000 0.444 5 S N 2.037 117.736 115.700 -0.003 0.000 2.750 5 S HA 0.209 4.677 4.470 -0.003 0.000 0.276 5 S C -1.025 173.574 174.600 -0.003 0.000 1.165 5 S CA 0.583 58.781 58.200 -0.003 0.000 1.047 5 S CB 0.854 64.052 63.200 -0.003 0.000 1.056 5 S HN 0.251 8.559 8.310 -0.002 0.000 0.481 6 S N 4.069 119.768 115.700 -0.003 0.000 2.537 6 S HA 0.393 4.861 4.470 -0.003 0.000 0.271 6 S C -1.512 173.085 174.600 -0.004 0.000 1.148 6 S CA 0.515 58.714 58.200 -0.003 0.000 0.868 6 S CB 0.436 63.634 63.200 -0.003 0.000 1.115 6 S HN 0.101 8.409 8.310 -0.003 0.000 0.461 7 G N 3.050 111.847 108.800 -0.004 0.000 1.980 7 G HA2 0.353 4.311 3.960 -0.004 0.000 0.298 7 G HA3 0.353 4.311 3.960 -0.004 0.000 0.298 7 G C -2.460 172.438 174.900 -0.004 0.000 1.505 7 G CA -0.070 45.028 45.100 -0.004 0.000 1.158 7 G HN 0.381 8.669 8.290 -0.004 0.000 0.557 8 E N 2.171 122.369 120.200 -0.004 0.000 2.400 8 E HA 0.094 4.442 4.350 -0.004 0.000 0.285 8 E C -2.510 174.087 176.600 -0.005 0.000 1.005 8 E CA -1.598 54.799 56.400 -0.005 0.000 0.816 8 E CB 2.029 31.726 29.700 -0.004 0.000 1.220 8 E HN -0.013 8.344 8.360 -0.005 0.000 0.426 9 P HA 0.098 4.515 4.420 -0.006 0.000 0.271 9 P C -0.502 176.794 177.300 -0.006 0.000 1.233 9 P CA -0.059 63.038 63.100 -0.006 0.000 0.764 9 P CB 0.290 31.987 31.700 -0.005 0.000 0.825 10 R N 2.675 123.170 120.500 -0.007 0.000 2.674 10 R HA 0.171 4.506 4.340 -0.007 0.000 0.266 10 R C 0.192 176.487 176.300 -0.009 0.000 1.016 10 R CA -1.179 54.917 56.100 -0.008 0.000 1.062 10 R CB 1.143 31.438 30.300 -0.009 0.000 1.142 10 R HN 0.158 8.423 8.270 -0.007 0.000 0.517 11 R N 1.283 121.777 120.500 -0.009 0.000 2.811 11 R HA -0.012 4.323 4.340 -0.009 0.000 0.265 11 R C -0.354 175.939 176.300 -0.011 0.000 1.026 11 R CA -0.349 55.745 56.100 -0.010 0.000 1.142 11 R CB -0.601 29.693 30.300 -0.010 0.000 1.027 11 R HN 0.227 8.491 8.270 -0.009 0.000 0.465 12 P HA -0.103 4.310 4.420 -0.012 0.000 0.219 12 P C -0.347 176.944 177.300 -0.015 0.000 1.150 12 P CA 0.792 63.885 63.100 -0.012 0.000 0.814 12 P CB 0.402 32.096 31.700 -0.011 0.000 0.787 13 R N -0.987 119.503 120.500 -0.016 0.000 2.862 13 R HA -0.191 4.136 4.340 -0.021 0.000 0.267 13 R C 0.418 176.703 176.300 -0.025 0.000 0.995 13 R CA 0.033 56.120 56.100 -0.020 0.000 1.140 13 R CB -0.025 30.263 30.300 -0.021 0.000 1.031 13 R HN -0.217 8.025 8.270 -0.014 0.020 0.459 14 A N 1.329 124.130 122.820 -0.032 0.000 2.785 14 A HA -0.020 4.280 4.320 -0.033 0.000 0.294 14 A C -0.001 177.557 177.584 -0.043 0.000 1.597 14 A CA -0.199 51.815 52.037 -0.039 0.000 1.283 14 A CB -0.803 18.169 19.000 -0.048 0.000 1.088 14 A HN 0.288 8.418 8.150 -0.033 0.000 0.568 15 G N 2.242 111.022 108.800 -0.033 0.000 2.447 15 G HA2 0.066 4.009 3.960 -0.028 0.000 0.269 15 G HA3 0.066 4.013 3.960 -0.022 0.000 0.269 15 G C -0.898 173.981 174.900 -0.035 0.000 1.455 15 G CA -0.935 44.147 45.100 -0.029 0.000 1.061 15 G HN -0.508 7.765 8.290 -0.028 0.000 0.545 16 P HA -0.114 4.290 4.420 -0.026 0.000 0.239 16 P C 0.415 177.700 177.300 -0.026 0.000 1.184 16 P CA 0.898 63.985 63.100 -0.021 0.000 0.760 16 P CB -0.286 31.410 31.700 -0.008 0.000 0.884 17 E N -0.774 119.410 120.200 -0.026 0.000 2.047 17 E HA -0.312 4.027 4.350 -0.019 0.000 0.191 17 E C 1.578 178.161 176.600 -0.030 0.000 0.987 17 E CA 2.903 59.289 56.400 -0.023 0.000 0.799 17 E CB -1.391 28.297 29.700 -0.020 0.000 0.752 17 E HN 0.241 8.480 8.360 -0.026 0.105 0.449 18 E N -1.109 119.068 120.200 -0.039 0.000 2.072 18 E HA -0.202 4.126 4.350 -0.036 0.000 0.191 18 E C 2.716 179.282 176.600 -0.057 0.000 0.985 18 E CA 2.099 58.472 56.400 -0.046 0.000 0.801 18 E CB -0.250 29.418 29.700 -0.053 0.000 0.750 18 E HN -0.654 7.681 8.360 -0.041 0.000 0.452 19 L N -0.640 120.541 121.223 -0.071 0.000 2.056 19 L HA -0.190 4.089 4.340 -0.102 0.000 0.207 19 L C 2.265 179.099 176.870 -0.060 0.000 1.078 19 L CA 3.115 57.904 54.840 -0.084 0.000 0.749 19 L CB -0.241 41.759 42.059 -0.098 0.000 0.901 19 L HN -0.496 7.692 8.230 -0.069 0.000 0.433 20 G N -3.530 105.246 108.800 -0.041 0.000 2.501 20 G HA2 -0.298 3.834 3.960 -0.029 0.000 0.220 20 G HA3 -0.298 3.649 3.960 -0.021 0.000 0.220 20 G C 0.926 175.811 174.900 -0.024 0.000 1.114 20 G CA 1.823 46.906 45.100 -0.028 0.000 0.757 20 G HN 0.188 8.347 8.290 -0.038 0.108 0.559 21 K N -0.567 119.816 120.400 -0.028 0.000 2.404 21 K HA 0.056 4.369 4.320 -0.010 0.000 0.194 21 K C 0.067 176.653 176.600 -0.023 0.000 1.023 21 K CA -0.308 55.967 56.287 -0.019 0.000 1.094 21 K CB -0.330 32.159 32.500 -0.018 0.000 0.841 21 K HN -0.635 7.419 8.250 -0.035 0.175 0.523 22 I N -1.049 119.496 120.570 -0.041 0.000 2.270 22 I HA -0.242 3.906 4.170 -0.037 0.000 0.239 22 I C 1.060 177.154 176.117 -0.038 0.000 1.080 22 I CA 2.991 64.259 61.300 -0.053 0.000 1.383 22 I CB 1.010 38.950 38.000 -0.100 0.000 1.097 22 I HN 0.099 8.074 8.210 -0.050 0.205 0.420 23 L N -2.142 119.050 121.223 -0.051 0.000 2.984 23 L HA 0.092 4.442 4.340 0.017 0.000 0.246 23 L C -0.946 175.932 176.870 0.013 0.000 1.268 23 L CA -1.224 53.605 54.840 -0.019 0.000 1.054 23 L CB -0.291 41.727 42.059 -0.070 0.000 1.393 23 L HN -0.155 7.933 8.230 -0.066 0.102 0.532 24 Q N 0.627 120.434 119.800 0.011 0.000 2.257 24 Q HA -0.334 4.015 4.340 0.015 0.000 0.273 24 Q C 1.251 177.271 176.000 0.033 0.000 1.153 24 Q CA 1.716 57.530 55.803 0.018 0.000 0.922 24 Q CB -0.609 28.138 28.738 0.014 0.000 1.242 24 Q HN -0.423 7.761 8.270 0.003 0.088 0.409 25 G N 5.625 114.447 108.800 0.036 0.000 2.135 25 G HA2 -0.400 3.578 3.960 0.030 0.000 0.183 25 G HA3 -0.400 3.580 3.960 0.034 0.000 0.183 25 G C -1.689 173.244 174.900 0.056 0.000 1.004 25 G CA -0.243 44.880 45.100 0.037 0.000 0.677 25 G HN 0.547 8.856 8.290 0.032 0.000 0.512 26 V N -1.310 118.649 119.914 0.075 0.000 2.919 26 V HA 0.253 4.463 4.120 0.150 0.000 0.316 26 V C -1.745 174.415 176.094 0.110 0.000 1.077 26 V CA -2.125 60.252 62.300 0.128 0.000 0.977 26 V CB 3.416 35.341 31.823 0.169 0.000 1.039 26 V HN -0.549 7.676 8.190 0.059 0.000 0.441 27 V N 3.794 123.793 119.914 0.142 0.000 2.447 27 V HA 0.333 4.710 4.120 0.079 -0.211 0.292 27 V C -1.390 174.801 176.094 0.161 0.000 1.021 27 V CA -0.911 61.444 62.300 0.092 0.000 0.850 27 V CB 1.529 33.345 31.823 -0.012 0.000 1.005 27 V HN -0.155 8.162 8.190 0.211 0.000 0.426 28 V N 4.243 124.264 119.914 0.179 0.000 2.532 28 V HA 0.771 5.257 4.120 0.307 -0.182 0.295 28 V C -1.520 174.714 176.094 0.235 0.000 1.041 28 V CA -3.514 58.933 62.300 0.245 0.000 0.926 28 V CB 1.476 33.438 31.823 0.231 0.000 0.992 28 V HN 0.773 8.962 8.190 0.147 0.089 0.457 29 V N 4.523 124.610 119.914 0.289 0.000 2.448 29 V HA 0.253 4.517 4.120 0.240 0.000 0.295 29 V C -0.762 175.535 176.094 0.337 0.000 1.025 29 V CA -1.340 61.135 62.300 0.292 0.000 0.859 29 V CB 2.349 34.381 31.823 0.347 0.000 0.988 29 V HN -0.361 8.029 8.190 0.332 0.000 0.431 30 L N 8.049 129.500 121.223 0.379 0.000 2.319 30 L HA 0.133 4.782 4.340 0.514 0.000 0.280 30 L C -0.457 176.661 176.870 0.413 0.000 1.099 30 L CA 0.308 55.422 54.840 0.456 0.000 0.828 30 L CB 0.332 42.632 42.059 0.402 0.000 1.150 30 L HN 0.094 8.571 8.230 0.412 0.000 0.442 31 S N 3.817 119.742 115.700 0.374 0.000 2.677 31 S HA 0.242 4.765 4.470 0.089 0.000 0.283 31 S C -0.770 173.584 174.600 -0.409 0.000 1.159 31 S CA -0.424 57.794 58.200 0.030 0.000 1.001 31 S CB 2.910 66.110 63.200 -0.000 0.000 1.032 31 S HN -0.211 8.463 8.310 0.608 0.000 0.487 32 G N 4.896 113.520 108.800 -0.295 0.000 2.289 32 G HA2 -0.372 3.503 3.960 -0.141 0.000 0.280 32 G HA3 -0.372 3.145 3.960 -0.738 0.000 0.280 32 G C -1.395 173.178 174.900 -0.544 0.000 1.089 32 G CA 0.230 45.068 45.100 -0.437 0.000 0.939 32 G HN 0.232 8.473 8.290 -0.082 0.000 0.499 33 F N -1.724 118.280 119.950 0.091 0.000 2.551 33 F HA 0.188 4.867 4.527 0.253 0.000 0.316 33 F C -1.272 174.619 175.800 0.152 0.000 1.089 33 F CA -1.419 56.675 58.000 0.157 0.000 0.915 33 F CB 3.008 42.054 39.000 0.076 0.000 1.186 33 F HN -0.802 7.564 8.300 0.109 0.000 0.456 34 Q N 3.068 123.111 119.800 0.405 0.000 2.323 34 Q HA 0.170 4.634 4.340 0.207 0.000 0.271 34 Q C -0.744 175.404 176.000 0.246 0.000 1.048 34 Q CA -1.905 54.052 55.803 0.257 0.000 0.792 34 Q CB 2.994 31.850 28.738 0.195 0.000 1.280 34 Q HN 0.169 8.765 8.270 0.543 0.000 0.441 35 N N 7.053 125.846 118.700 0.155 0.000 2.307 35 N HA 0.011 4.969 4.740 0.111 -0.151 0.230 35 N C -1.105 174.481 175.510 0.127 0.000 1.297 35 N CA -0.004 53.115 53.050 0.115 0.000 0.884 35 N CB -1.131 37.392 38.487 0.060 0.000 1.115 35 N HN 0.496 8.954 8.380 0.130 0.000 0.436 36 P HA 0.056 4.502 4.420 0.043 0.000 0.226 36 P C 0.346 177.707 177.300 0.102 0.000 1.153 36 P CA 1.016 64.163 63.100 0.079 0.000 0.777 36 P CB 0.294 32.031 31.700 0.061 0.000 0.794 37 F N 0.481 120.436 119.950 0.009 0.000 2.065 37 F HA -0.370 4.140 4.527 -0.028 0.000 0.298 37 F C 1.123 176.891 175.800 -0.052 0.000 1.112 37 F CA 2.222 60.222 58.000 0.001 0.000 1.212 37 F CB -0.245 38.801 39.000 0.077 0.000 0.975 37 F HN -0.286 8.149 8.300 0.310 0.051 0.476 38 R N -1.783 118.726 120.500 0.014 0.000 2.103 38 R HA -0.507 3.678 4.340 -0.258 0.000 0.242 38 R C 2.058 178.193 176.300 -0.274 0.000 1.142 38 R CA 4.249 60.274 56.100 -0.125 0.000 0.960 38 R CB -0.473 29.873 30.300 0.077 0.000 0.858 38 R HN -0.388 7.944 8.270 0.221 0.071 0.439 39 S N -0.565 115.028 115.700 -0.178 0.000 2.345 39 S HA -0.340 3.989 4.470 -0.235 0.000 0.220 39 S C 1.605 176.040 174.600 -0.275 0.000 1.031 39 S CA 3.921 61.999 58.200 -0.203 0.000 0.996 39 S CB -0.464 62.669 63.200 -0.111 0.000 0.882 39 S HN -0.664 7.506 8.310 -0.085 0.089 0.445 40 E N 2.254 122.301 120.200 -0.255 0.000 2.070 40 E HA -0.381 3.828 4.350 -0.234 0.000 0.197 40 E C 2.107 178.448 176.600 -0.431 0.000 1.004 40 E CA 3.019 59.248 56.400 -0.284 0.000 0.805 40 E CB 0.102 29.685 29.700 -0.194 0.000 0.744 40 E HN -0.250 7.997 8.360 -0.188 0.000 0.451 41 L N -0.720 120.126 121.223 -0.628 0.000 1.989 41 L HA -0.380 3.575 4.340 -0.643 0.000 0.211 41 L C 1.548 178.081 176.870 -0.562 0.000 1.071 41 L CA 3.151 57.557 54.840 -0.723 0.000 0.749 41 L CB -0.441 40.943 42.059 -1.124 0.000 0.890 41 L HN 0.296 8.099 8.230 -0.711 0.000 0.431 42 R N -1.293 118.873 120.500 -0.556 0.000 2.103 42 R HA -0.533 3.481 4.340 -0.542 0.000 0.234 42 R C 1.898 177.956 176.300 -0.403 0.000 1.132 42 R CA 3.696 59.468 56.100 -0.547 0.000 0.925 42 R CB -0.575 29.298 30.300 -0.711 0.000 0.842 42 R HN -0.459 7.467 8.270 -0.573 0.000 0.430 43 D N -1.744 118.444 120.400 -0.353 0.000 2.177 43 D HA -0.356 4.153 4.640 -0.218 0.000 0.189 43 D C 2.231 178.352 176.300 -0.298 0.000 1.002 43 D CA 3.614 57.450 54.000 -0.274 0.000 0.845 43 D CB -0.015 40.637 40.800 -0.246 0.000 0.960 43 D HN -0.347 7.806 8.370 -0.361 0.000 0.447 44 K N -1.613 118.523 120.400 -0.439 0.000 2.059 44 K HA -0.348 3.634 4.320 -0.865 -0.181 0.212 44 K C 2.457 178.888 176.600 -0.282 0.000 1.050 44 K CA 3.049 58.985 56.287 -0.585 0.000 0.927 44 K CB -0.185 31.913 32.500 -0.671 0.000 0.714 44 K HN -0.531 7.447 8.250 -0.453 0.000 0.447 45 A N -2.206 120.452 122.820 -0.269 0.000 1.940 45 A HA -0.228 3.974 4.320 -0.197 0.000 0.219 45 A C 1.942 179.459 177.584 -0.112 0.000 1.176 45 A CA 2.972 54.899 52.037 -0.184 0.000 0.631 45 A CB -0.793 18.110 19.000 -0.161 0.000 0.814 45 A HN -0.262 7.619 8.150 -0.328 0.073 0.446 46 L N -2.030 119.126 121.223 -0.112 0.000 2.056 46 L HA -0.255 4.236 4.340 -0.026 -0.167 0.207 46 L C 3.463 180.310 176.870 -0.038 0.000 1.078 46 L CA 2.260 57.066 54.840 -0.057 0.000 0.749 46 L CB -0.342 41.678 42.059 -0.064 0.000 0.901 46 L HN -0.248 7.763 8.230 -0.166 0.120 0.433 47 E N 0.202 120.384 120.200 -0.029 0.000 2.049 47 E HA -0.368 3.989 4.350 0.010 0.000 0.198 47 E C 2.494 179.092 176.600 -0.004 0.000 1.007 47 E CA 3.372 59.786 56.400 0.024 0.000 0.809 47 E CB -0.369 29.431 29.700 0.167 0.000 0.749 47 E HN -0.329 7.919 8.360 -0.063 0.074 0.450 48 L N -5.581 115.629 121.223 -0.022 0.000 2.351 48 L HA -0.337 4.034 4.340 -0.081 -0.080 0.220 48 L C 1.237 178.071 176.870 -0.059 0.000 1.127 48 L CA 1.782 56.576 54.840 -0.077 0.000 0.786 48 L CB 0.012 41.976 42.059 -0.159 0.000 0.914 48 L HN -0.553 7.671 8.230 -0.010 0.000 0.443 49 G N -5.583 103.195 108.800 -0.037 0.000 2.131 49 G HA2 -0.414 3.590 3.960 -0.011 0.000 0.201 49 G HA3 -0.414 3.723 3.960 -0.017 -0.188 0.201 49 G C -1.683 173.215 174.900 -0.004 0.000 1.000 49 G CA -0.313 44.777 45.100 -0.017 0.000 0.680 49 G HN -0.188 7.880 8.290 -0.036 0.200 0.514 50 A N -0.957 121.858 122.820 -0.008 0.000 2.295 50 A HA 0.503 4.997 4.320 0.037 -0.151 0.318 50 A C -1.102 176.510 177.584 0.046 0.000 1.134 50 A CA -1.517 50.535 52.037 0.024 0.000 0.827 50 A CB 1.929 20.944 19.000 0.024 0.000 1.136 50 A HN -0.580 7.552 8.150 -0.029 0.000 0.493 51 K N 1.503 121.938 120.400 0.059 0.000 2.234 51 K HA 0.186 4.543 4.320 0.062 0.000 0.282 51 K C -1.495 175.168 176.600 0.105 0.000 1.039 51 K CA -0.554 55.769 56.287 0.059 0.000 0.928 51 K CB 1.407 33.918 32.500 0.018 0.000 1.039 51 K HN 0.378 8.550 8.250 0.059 0.114 0.470 52 Y N 6.606 126.900 120.300 -0.011 0.000 2.369 52 Y HA 0.696 5.498 4.550 0.009 -0.246 0.337 52 Y C -0.666 175.235 175.900 0.000 0.000 0.961 52 Y CA -2.082 56.015 58.100 -0.006 0.000 1.186 52 Y CB 1.058 39.502 38.460 -0.027 0.000 1.139 52 Y HN 0.267 8.651 8.280 0.174 0.000 0.494 53 R N 7.379 127.621 120.500 -0.429 0.000 2.532 53 R HA 0.515 4.549 4.340 -0.509 0.000 0.295 53 R C -1.448 174.530 176.300 -0.536 0.000 0.968 53 R CA -3.997 51.823 56.100 -0.467 0.000 0.916 53 R CB 0.624 30.796 30.300 -0.212 0.000 1.124 53 R HN -0.200 7.986 8.270 -0.141 0.000 0.463 54 P HA -0.068 4.234 4.420 -0.196 0.000 0.234 54 P C -1.368 175.907 177.300 -0.041 0.000 1.167 54 P CA 0.588 63.561 63.100 -0.212 0.000 0.763 54 P CB 0.258 31.875 31.700 -0.138 0.000 0.835 55 D N -3.805 116.577 120.400 -0.030 0.000 2.653 55 D HA 0.001 4.712 4.640 0.117 0.000 0.258 55 D C -2.345 174.025 176.300 0.116 0.000 1.252 55 D CA -1.321 52.722 54.000 0.072 0.000 0.777 55 D CB 1.210 42.046 40.800 0.060 0.000 1.339 55 D HN -0.832 7.410 8.370 -0.096 0.071 0.422 56 W N 2.234 123.526 121.300 -0.014 0.000 2.417 56 W HA -0.260 4.395 4.660 -0.009 0.000 0.332 56 W C -1.116 175.389 176.519 -0.023 0.000 1.413 56 W CA 0.276 57.612 57.345 -0.015 0.000 1.299 56 W CB 0.089 29.540 29.460 -0.014 0.000 1.304 56 W HN 0.106 8.489 8.180 0.338 0.000 0.565 57 T N 4.903 119.109 114.554 -0.581 0.000 2.950 57 T HA 0.385 4.575 4.350 -0.267 0.000 0.288 57 T C 0.732 175.050 174.700 -0.636 0.000 1.035 57 T CA -1.686 60.141 62.100 -0.455 0.000 1.028 57 T CB 2.661 71.348 68.868 -0.301 0.000 1.109 57 T HN 0.494 8.263 8.240 -0.785 0.000 0.514 58 R N 1.120 121.415 120.500 -0.342 0.000 2.237 58 R HA -0.228 3.954 4.340 -0.264 0.000 0.219 58 R C -0.378 175.757 176.300 -0.275 0.000 1.080 58 R CA 2.616 58.559 56.100 -0.262 0.000 0.995 58 R CB -0.037 30.184 30.300 -0.131 0.000 0.875 58 R HN 0.435 8.565 8.270 -0.233 0.000 0.462 59 D N -4.009 116.214 120.400 -0.296 0.000 2.349 59 D HA 0.154 4.682 4.640 -0.186 0.000 0.214 59 D C -1.057 175.062 176.300 -0.300 0.000 1.063 59 D CA 0.089 53.949 54.000 -0.233 0.000 0.847 59 D CB 0.111 40.816 40.800 -0.158 0.000 0.933 59 D HN -0.075 8.050 8.370 -0.310 0.059 0.513 60 S N 0.160 115.532 115.700 -0.546 0.000 2.516 60 S HA -0.107 4.143 4.470 -0.367 0.000 0.282 60 S C 0.315 174.648 174.600 -0.445 0.000 1.286 60 S CA 1.212 59.016 58.200 -0.660 0.000 1.066 60 S CB 0.212 62.501 63.200 -1.519 0.000 0.884 60 S HN -0.451 7.253 8.310 -0.678 0.199 0.491 61 T N 2.601 117.066 114.554 -0.148 0.000 3.042 61 T HA 0.100 4.355 4.350 -0.158 0.000 0.245 61 T C -0.204 174.346 174.700 -0.251 0.000 1.029 61 T CA 0.441 62.465 62.100 -0.126 0.000 1.120 61 T CB 1.298 70.170 68.868 0.007 0.000 0.917 61 T HN -0.135 8.071 8.240 -0.055 0.000 0.467 62 H N 0.481 119.643 119.070 0.153 0.000 2.768 62 H HA 0.737 5.573 4.556 0.159 -0.184 0.371 62 H C -1.763 173.764 175.328 0.331 0.000 1.151 62 H CA -0.570 55.584 56.048 0.176 0.000 1.165 62 H CB 4.096 33.870 29.762 0.020 0.000 1.722 62 H HN -0.526 7.925 8.280 0.284 0.000 0.543 63 L N 1.220 122.673 121.223 0.384 0.000 2.333 63 L HA 0.374 4.984 4.340 0.450 0.000 0.280 63 L C -2.359 174.668 176.870 0.262 0.000 1.004 63 L CA -0.880 54.164 54.840 0.339 0.000 0.820 63 L CB 3.500 45.627 42.059 0.113 0.000 1.247 63 L HN 0.317 8.706 8.230 0.265 0.000 0.416 64 I N 6.155 126.908 120.570 0.306 0.000 2.291 64 I HA 0.213 4.570 4.170 0.310 0.000 0.292 64 I C -1.359 174.960 176.117 0.336 0.000 1.064 64 I CA -1.877 59.627 61.300 0.340 0.000 1.269 64 I CB -1.681 36.529 38.000 0.350 0.000 1.418 64 I HN 0.283 8.691 8.210 0.331 0.000 0.485 65 C N 7.236 126.655 119.300 0.199 0.000 2.366 65 C HA 0.333 4.697 4.460 -0.160 0.000 0.345 65 C C -0.742 174.177 174.990 -0.117 0.000 1.209 65 C CA -2.327 56.672 59.018 -0.033 0.000 2.050 65 C CB 3.595 31.330 27.740 -0.007 0.000 2.359 65 C HN -0.222 8.134 8.230 0.210 0.000 0.527 66 A N 5.562 127.996 122.820 -0.643 0.000 2.044 66 A HA 0.135 4.425 4.320 -0.050 0.000 0.213 66 A C -1.396 176.018 177.584 -0.283 0.000 1.169 66 A CA 1.049 52.744 52.037 -0.571 0.000 0.724 66 A CB 1.149 19.492 19.000 -1.095 0.000 0.840 66 A HN 0.284 7.867 8.150 -0.945 0.000 0.463 67 F N -6.929 112.976 119.950 -0.075 0.000 2.708 67 F HA 0.143 4.646 4.527 -0.041 0.000 0.309 67 F C -2.674 173.052 175.800 -0.123 0.000 1.120 67 F CA -2.517 55.440 58.000 -0.072 0.000 0.978 67 F CB 0.306 39.260 39.000 -0.077 0.000 1.283 67 F HN -0.858 6.906 8.300 -0.893 0.000 0.439 68 A N -0.034 122.795 122.820 0.016 0.000 2.281 68 A HA -0.190 3.847 4.320 -0.472 0.000 0.271 68 A C 0.513 178.001 177.584 -0.162 0.000 1.196 68 A CA 0.488 52.363 52.037 -0.271 0.000 0.807 68 A CB 0.297 19.086 19.000 -0.351 0.000 1.138 68 A HN 0.219 8.401 8.150 0.054 0.000 0.506 69 N N -3.743 114.761 118.700 -0.326 0.000 2.747 69 N HA -0.241 4.415 4.740 -0.139 0.000 0.249 69 N C -1.655 173.849 175.510 -0.009 0.000 1.107 69 N CA 1.118 54.091 53.050 -0.128 0.000 0.707 69 N CB -1.776 36.671 38.487 -0.066 0.000 1.054 69 N HN 0.469 8.458 8.380 -0.652 0.000 0.555 70 T N -5.591 108.963 114.554 0.000 0.000 2.940 70 T HA 0.511 4.917 4.350 0.092 0.000 0.288 70 T C -0.718 174.040 174.700 0.097 0.000 1.033 70 T CA -3.438 58.706 62.100 0.073 0.000 1.033 70 T CB 1.029 69.915 68.868 0.030 0.000 1.079 70 T HN -0.573 7.586 8.240 -0.106 0.017 0.496 71 P HA -0.107 4.342 4.420 0.048 0.000 0.217 71 P C 0.899 178.211 177.300 0.020 0.000 1.151 71 P CA 2.021 65.148 63.100 0.044 0.000 0.828 71 P CB 0.084 31.803 31.700 0.032 0.000 0.788 72 K N -3.569 116.835 120.400 0.007 0.000 2.432 72 K HA -0.116 4.160 4.320 -0.073 0.000 0.196 72 K C 1.783 178.331 176.600 -0.086 0.000 1.038 72 K CA 1.561 57.819 56.287 -0.048 0.000 0.986 72 K CB -0.959 31.522 32.500 -0.032 0.000 0.782 72 K HN 0.134 8.393 8.250 0.015 0.000 0.485 73 Y N 1.202 121.423 120.300 -0.131 0.000 2.153 73 Y HA -0.331 4.120 4.550 -0.165 0.000 0.289 73 Y C 1.431 177.242 175.900 -0.148 0.000 1.119 73 Y CA 3.415 61.432 58.100 -0.137 0.000 1.116 73 Y CB 0.239 38.648 38.460 -0.086 0.000 1.004 73 Y HN -0.878 7.299 8.280 0.135 0.183 0.501 74 S N -1.707 113.945 115.700 -0.080 0.000 2.382 74 S HA -0.411 3.827 4.470 -0.387 0.000 0.228 74 S C 2.152 176.608 174.600 -0.240 0.000 1.027 74 S CA 3.170 61.258 58.200 -0.185 0.000 0.991 74 S CB -0.453 62.762 63.200 0.025 0.000 0.823 74 S HN -0.625 7.811 8.310 0.210 0.000 0.469 75 Q N 1.368 121.047 119.800 -0.202 0.000 1.985 75 Q HA -0.266 3.980 4.340 -0.156 0.000 0.207 75 Q C 2.252 178.033 176.000 -0.365 0.000 0.996 75 Q CA 3.412 59.082 55.803 -0.222 0.000 0.851 75 Q CB -0.135 28.493 28.738 -0.184 0.000 0.921 75 Q HN -0.698 7.473 8.270 -0.141 0.014 0.418 76 V N -1.195 118.375 119.914 -0.573 0.000 3.078 76 V HA -0.345 3.212 4.120 -0.939 0.000 0.265 76 V C 1.551 177.314 176.094 -0.551 0.000 1.122 76 V CA 3.042 64.833 62.300 -0.848 0.000 1.141 76 V CB -0.671 30.374 31.823 -1.298 0.000 0.735 76 V HN -0.727 7.148 8.190 -0.524 0.000 0.498 77 L N 1.279 122.207 121.223 -0.491 0.000 2.023 77 L HA -0.204 3.887 4.340 -0.415 0.000 0.205 77 L C 2.088 178.804 176.870 -0.257 0.000 1.073 77 L CA 2.716 57.302 54.840 -0.424 0.000 0.745 77 L CB -0.225 41.499 42.059 -0.557 0.000 0.900 77 L HN -0.512 7.234 8.230 -0.503 0.182 0.435 78 G N -2.388 106.285 108.800 -0.211 0.000 2.422 78 G HA2 -0.283 3.612 3.960 -0.109 0.000 0.218 78 G HA3 -0.283 3.613 3.960 -0.108 0.000 0.218 78 G C 0.993 175.834 174.900 -0.098 0.000 1.140 78 G CA 1.556 46.579 45.100 -0.128 0.000 0.775 78 G HN -0.291 7.857 8.290 -0.237 0.000 0.545 79 L N -0.176 120.978 121.223 -0.114 0.000 2.017 79 L HA -0.247 4.086 4.340 -0.011 0.000 0.208 79 L C 1.139 177.999 176.870 -0.017 0.000 1.073 79 L CA 1.628 56.445 54.840 -0.038 0.000 0.745 79 L CB 0.510 42.573 42.059 0.006 0.000 0.894 79 L HN -0.534 7.572 8.230 -0.178 0.017 0.432 80 G N -5.817 102.949 108.800 -0.057 0.000 2.173 80 G HA2 -0.183 3.738 3.960 -0.066 0.000 0.142 80 G HA3 -0.183 3.770 3.960 -0.013 0.000 0.142 80 G C -0.048 174.844 174.900 -0.014 0.000 1.019 80 G CA -0.530 44.548 45.100 -0.038 0.000 0.699 80 G HN -0.645 7.571 8.290 -0.124 0.000 0.495 81 G N -0.530 108.265 108.800 -0.009 0.000 2.539 81 G HA2 -0.024 4.033 3.960 0.161 0.000 0.258 81 G HA3 -0.024 4.052 3.960 0.192 0.000 0.258 81 G C -1.088 173.776 174.900 -0.060 0.000 1.202 81 G CA -0.796 44.356 45.100 0.087 0.000 0.851 81 G HN -0.471 7.765 8.290 -0.090 0.000 0.556 82 R N 1.252 121.714 120.500 -0.063 0.000 2.309 82 R HA 0.013 4.290 4.340 -0.104 0.000 0.331 82 R C -0.975 175.294 176.300 -0.052 0.000 1.116 82 R CA -0.316 55.711 56.100 -0.120 0.000 0.970 82 R CB 0.112 30.237 30.300 -0.292 0.000 1.024 82 R HN -0.267 7.979 8.270 -0.041 0.000 0.472 83 I N 6.275 126.801 120.570 -0.074 0.000 2.322 83 I HA -0.015 4.146 4.170 -0.016 0.000 0.292 83 I C -1.026 175.113 176.117 0.035 0.000 1.060 83 I CA 0.078 61.355 61.300 -0.038 0.000 1.309 83 I CB -0.306 37.624 38.000 -0.116 0.000 1.415 83 I HN -0.055 8.094 8.210 -0.101 0.000 0.492 84 V N 1.432 121.391 119.914 0.075 0.000 3.155 84 V HA 0.934 5.241 4.120 0.101 -0.127 0.313 84 V C -1.237 174.960 176.094 0.171 0.000 1.162 84 V CA -3.895 58.462 62.300 0.094 0.000 1.048 84 V CB 3.760 35.566 31.823 -0.028 0.000 1.092 84 V HN 0.200 8.448 8.190 0.097 0.000 0.447 85 R N -1.452 119.182 120.500 0.223 0.000 2.549 85 R HA 0.276 4.752 4.340 0.226 0.000 0.259 85 R C 1.829 178.307 176.300 0.295 0.000 1.095 85 R CA -0.637 55.617 56.100 0.257 0.000 1.148 85 R CB 1.549 32.015 30.300 0.277 0.000 1.181 85 R HN -0.471 7.946 8.270 0.246 0.000 0.571 86 K N 1.385 121.970 120.400 0.308 0.000 2.155 86 K HA -0.242 4.228 4.320 0.249 0.000 0.203 86 K C 1.568 178.283 176.600 0.191 0.000 1.052 86 K CA 3.494 59.944 56.287 0.272 0.000 0.948 86 K CB -0.587 32.123 32.500 0.350 0.000 0.728 86 K HN 0.379 8.817 8.250 0.314 0.000 0.448 87 E N -0.005 120.332 120.200 0.229 0.000 2.253 87 E HA -0.383 4.065 4.350 0.163 0.000 0.202 87 E C 1.815 178.403 176.600 -0.020 0.000 1.014 87 E CA 2.608 59.120 56.400 0.186 0.000 0.823 87 E CB -0.877 29.038 29.700 0.359 0.000 0.736 87 E HN 0.229 8.738 8.360 0.277 0.017 0.478 88 W N 0.538 121.637 121.300 -0.336 0.000 2.355 88 W HA -0.295 3.703 4.660 -1.104 0.000 0.309 88 W C 1.369 177.710 176.519 -0.297 0.000 1.206 88 W CA 4.497 61.489 57.345 -0.589 0.000 1.284 88 W CB -0.136 29.067 29.460 -0.428 0.000 1.145 88 W HN -0.681 7.555 8.180 0.171 0.047 0.502 89 V N -0.856 118.909 119.914 -0.248 0.000 2.323 89 V HA -0.646 3.065 4.120 -0.681 0.000 0.244 89 V C 1.684 177.624 176.094 -0.257 0.000 1.041 89 V CA 4.382 66.450 62.300 -0.387 0.000 1.025 89 V CB -0.135 31.543 31.823 -0.241 0.000 0.656 89 V HN -0.160 7.949 8.190 0.015 0.090 0.451 90 L N -0.177 120.964 121.223 -0.137 0.000 2.013 90 L HA -0.487 3.808 4.340 -0.076 0.000 0.212 90 L C 2.356 179.194 176.870 -0.052 0.000 1.073 90 L CA 3.654 58.457 54.840 -0.062 0.000 0.753 90 L CB -0.819 41.255 42.059 0.024 0.000 0.890 90 L HN -0.235 7.942 8.230 -0.089 0.000 0.432 91 D N -1.124 119.227 120.400 -0.082 0.000 2.144 91 D HA -0.170 4.463 4.640 -0.011 0.000 0.200 91 D C 2.447 178.670 176.300 -0.128 0.000 0.978 91 D CA 3.952 57.913 54.000 -0.065 0.000 0.833 91 D CB -0.471 40.311 40.800 -0.030 0.000 0.961 91 D HN -0.022 8.289 8.370 -0.100 0.000 0.470 92 C N 0.075 119.217 119.300 -0.263 0.000 2.432 92 C HA -0.235 4.204 4.460 -0.262 -0.136 0.277 92 C C 1.608 176.486 174.990 -0.187 0.000 1.249 92 C CA 4.465 63.297 59.018 -0.309 0.000 1.725 92 C CB -0.491 26.897 27.740 -0.587 0.000 2.028 92 C HN -0.360 7.583 8.230 -0.348 0.078 0.477 93 H N 0.517 119.447 119.070 -0.235 0.000 2.299 93 H HA -0.271 4.183 4.556 -0.169 0.000 0.302 93 H C 2.747 178.005 175.328 -0.117 0.000 1.078 93 H CA 4.040 59.985 56.048 -0.171 0.000 1.323 93 H CB 0.492 30.151 29.762 -0.171 0.000 1.381 93 H HN 0.342 8.576 8.280 -0.077 0.000 0.498 94 R N -0.093 120.417 120.500 0.017 0.000 2.119 94 R HA -0.304 4.050 4.340 0.022 0.000 0.246 94 R C 2.259 178.520 176.300 -0.066 0.000 1.146 94 R CA 2.372 58.469 56.100 -0.006 0.000 0.962 94 R CB -0.332 29.979 30.300 0.019 0.000 0.863 94 R HN 0.064 8.367 8.270 0.054 0.000 0.442 95 M N -5.011 114.543 119.600 -0.077 0.000 2.428 95 M HA 0.062 4.507 4.480 -0.059 0.000 0.239 95 M C -0.942 175.293 176.300 -0.110 0.000 1.121 95 M CA -0.251 55.005 55.300 -0.073 0.000 1.019 95 M CB 0.711 33.285 32.600 -0.043 0.000 1.485 95 M HN -0.215 7.912 8.290 -0.078 0.117 0.484 96 R N -4.544 115.855 120.500 -0.169 0.000 3.387 96 R HA -0.394 3.855 4.340 -0.238 -0.052 0.254 96 R C -1.204 175.017 176.300 -0.132 0.000 1.006 96 R CA 1.024 57.008 56.100 -0.194 0.000 0.677 96 R CB -3.218 26.958 30.300 -0.207 0.000 1.063 96 R HN -0.326 7.556 8.270 -0.186 0.277 0.453 97 R N -4.100 116.329 120.500 -0.119 0.000 2.799 97 R HA 0.321 4.617 4.340 -0.073 0.000 0.270 97 R C -2.128 174.118 176.300 -0.089 0.000 1.010 97 R CA -2.658 53.394 56.100 -0.081 0.000 0.916 97 R CB 3.323 33.596 30.300 -0.047 0.000 1.228 97 R HN -0.407 7.774 8.270 -0.136 0.007 0.469 98 R N 2.261 122.735 120.500 -0.044 0.000 2.248 98 R HA -0.102 4.202 4.340 -0.061 0.000 0.328 98 R C -0.895 175.436 176.300 0.053 0.000 1.067 98 R CA 0.250 56.344 56.100 -0.010 0.000 0.924 98 R CB -0.338 29.977 30.300 0.025 0.000 1.013 98 R HN 0.211 8.465 8.270 -0.028 0.000 0.454 99 L N 7.288 128.568 121.223 0.094 0.000 2.331 99 L HA 0.573 5.015 4.340 0.171 0.000 0.275 99 L C -1.450 175.653 176.870 0.388 0.000 1.022 99 L CA -3.766 51.200 54.840 0.210 0.000 0.812 99 L CB 1.521 43.677 42.059 0.162 0.000 1.257 99 L HN 0.118 8.359 8.230 0.018 0.000 0.435 100 P HA 0.118 4.658 4.420 0.199 0.000 0.269 100 P C -0.397 177.072 177.300 0.282 0.000 1.252 100 P CA -0.024 63.230 63.100 0.256 0.000 0.780 100 P CB -0.116 31.697 31.700 0.188 0.000 0.829 101 S N 4.907 120.616 115.700 0.015 0.000 2.447 101 S HA -0.461 3.762 4.470 -0.412 0.000 0.233 101 S C 1.920 176.513 174.600 -0.012 0.000 1.006 101 S CA 2.767 60.770 58.200 -0.328 0.000 0.957 101 S CB -0.366 62.303 63.200 -0.886 0.000 0.773 101 S HN 0.470 8.786 8.310 0.009 0.000 0.507 102 Q N 0.377 120.198 119.800 0.034 0.000 2.112 102 Q HA -0.381 3.966 4.340 0.011 0.000 0.206 102 Q C 1.756 177.780 176.000 0.040 0.000 0.987 102 Q CA 2.698 58.521 55.803 0.034 0.000 0.858 102 Q CB -1.024 27.734 28.738 0.033 0.000 0.905 102 Q HN 0.503 8.758 8.270 0.040 0.039 0.420 103 R N -2.041 118.496 120.500 0.061 0.000 2.189 103 R HA -0.172 4.116 4.340 -0.088 0.000 0.223 103 R C 0.938 177.097 176.300 -0.236 0.000 1.092 103 R CA 1.784 57.822 56.100 -0.102 0.000 0.989 103 R CB 0.285 30.474 30.300 -0.184 0.000 0.876 103 R HN -0.689 7.653 8.270 0.137 0.010 0.457 104 Y N -4.339 115.969 120.300 0.014 0.000 2.658 104 Y HA 0.121 4.705 4.550 0.058 0.000 0.276 104 Y C -1.510 174.391 175.900 0.001 0.000 1.167 104 Y CA -1.388 56.731 58.100 0.032 0.000 1.230 104 Y CB -0.649 37.856 38.460 0.076 0.000 1.144 104 Y HN -0.404 7.890 8.280 0.326 0.182 0.529 105 L N -0.367 120.909 121.223 0.087 0.000 2.477 105 L HA -0.207 4.160 4.340 0.044 0.000 0.272 105 L C -0.171 176.740 176.870 0.069 0.000 1.157 105 L CA 0.915 55.787 54.840 0.053 0.000 0.889 105 L CB -0.079 41.992 42.059 0.021 0.000 1.158 105 L HN -0.750 7.341 8.230 0.052 0.170 0.473 106 M N 4.647 124.301 119.600 0.090 0.000 2.299 106 M HA -0.054 4.494 4.480 0.114 0.000 0.264 106 M C -0.046 176.341 176.300 0.146 0.000 1.095 106 M CA 2.447 57.827 55.300 0.133 0.000 1.165 106 M CB 1.210 33.928 32.600 0.196 0.000 1.349 106 M HN 0.743 9.080 8.290 0.079 0.000 0.446 107 A N -2.915 119.962 122.820 0.094 0.000 2.389 107 A HA 0.345 4.721 4.320 0.094 0.000 0.293 107 A C -1.413 176.166 177.584 -0.009 0.000 1.186 107 A CA -0.830 51.234 52.037 0.046 0.000 0.828 107 A CB 1.992 20.948 19.000 -0.073 0.000 1.369 107 A HN -0.808 7.376 8.150 0.057 0.000 0.446 108 G N -1.609 107.176 108.800 -0.025 0.000 2.722 108 G HA2 -0.129 3.808 3.960 -0.038 0.000 0.686 108 G HA3 -0.129 3.808 3.960 -0.039 0.000 0.686 108 G C -0.794 174.099 174.900 -0.012 0.000 1.282 108 G CA -0.873 44.209 45.100 -0.030 0.000 0.817 108 G HN 0.073 8.349 8.290 -0.024 0.000 0.605 109 P HA -0.016 4.403 4.420 -0.002 0.000 0.223 109 P C -0.307 176.990 177.300 -0.006 0.000 1.151 109 P CA 0.366 63.462 63.100 -0.007 0.000 0.787 109 P CB 0.689 32.384 31.700 -0.008 0.000 0.788 110 G N -0.638 108.157 108.800 -0.009 0.000 2.333 110 G HA2 -0.070 3.887 3.960 -0.005 0.000 0.330 110 G HA3 -0.070 3.888 3.960 -0.004 0.000 0.330 110 G C -1.990 172.905 174.900 -0.009 0.000 1.465 110 G CA -0.720 44.376 45.100 -0.007 0.000 0.996 110 G HN -0.075 8.164 8.290 -0.014 0.042 0.655 111 S N 0.741 116.437 115.700 -0.005 0.000 2.737 111 S HA -0.159 4.304 4.470 -0.012 0.000 0.315 111 S C 0.730 175.327 174.600 -0.005 0.000 1.236 111 S CA 0.126 58.323 58.200 -0.005 0.000 1.093 111 S CB 0.626 63.829 63.200 0.004 0.000 0.832 111 S HN 0.012 8.321 8.310 -0.002 0.000 0.507 112 S N 5.216 120.910 115.700 -0.010 0.000 2.994 112 S HA -0.004 4.463 4.470 -0.006 0.000 0.247 112 S C -0.860 173.737 174.600 -0.005 0.000 1.323 112 S CA -0.783 57.413 58.200 -0.008 0.000 1.246 112 S CB -1.642 61.551 63.200 -0.012 0.000 0.994 112 S HN 0.199 8.500 8.310 -0.015 0.000 0.484 113 S N -0.334 115.366 115.700 -0.000 0.000 3.549 113 S HA -0.346 4.128 4.470 0.007 0.000 0.366 113 S C -1.145 173.456 174.600 0.001 0.000 1.012 113 S CA 0.875 59.077 58.200 0.003 0.000 1.141 113 S CB -0.177 63.025 63.200 0.003 0.000 0.910 113 S HN -0.269 7.942 8.310 0.001 0.099 0.471 114 E N 0.329 120.528 120.200 -0.001 0.000 2.079 114 E HA 0.063 4.410 4.350 -0.005 0.000 0.252 114 E C -0.552 176.049 176.600 0.002 0.000 0.992 114 E CA -0.420 55.977 56.400 -0.005 0.000 0.829 114 E CB -0.909 28.782 29.700 -0.015 0.000 1.158 114 E HN -0.134 8.220 8.360 -0.001 0.005 0.435 115 E N 2.562 122.766 120.200 0.006 0.000 2.222 115 E HA 0.190 4.553 4.350 0.021 0.000 0.267 115 E C -0.982 175.623 176.600 0.008 0.000 0.963 115 E CA -0.504 55.905 56.400 0.014 0.000 0.837 115 E CB 1.337 31.048 29.700 0.018 0.000 1.183 115 E HN -0.107 8.255 8.360 0.004 0.000 0.403 116 D N -0.323 120.084 120.400 0.012 0.000 2.181 116 D HA 0.083 4.718 4.640 -0.008 0.000 0.248 116 D C -0.038 176.265 176.300 0.005 0.000 1.020 116 D CA 0.179 54.179 54.000 0.001 0.000 0.891 116 D CB 1.183 41.982 40.800 -0.002 0.000 1.187 116 D HN 0.090 8.473 8.370 0.022 0.000 0.443 117 E N 1.898 122.099 120.200 0.000 0.000 2.206 117 E HA 0.047 4.404 4.350 0.012 0.000 0.195 117 E C -0.653 175.954 176.600 0.012 0.000 0.935 117 E CA 0.195 56.600 56.400 0.008 0.000 0.875 117 E CB 0.921 30.626 29.700 0.008 0.000 0.841 117 E HN 0.530 8.885 8.360 -0.008 0.000 0.477 118 A N 0.006 122.829 122.820 0.005 0.000 2.446 118 A HA 0.285 4.624 4.320 0.031 0.000 0.282 118 A C -1.418 176.151 177.584 -0.025 0.000 1.102 118 A CA -0.188 51.861 52.037 0.022 0.000 0.737 118 A CB 1.032 20.064 19.000 0.054 0.000 1.212 118 A HN -0.330 7.866 8.150 -0.009 -0.051 0.434 119 S N 1.834 117.521 115.700 -0.023 0.000 2.648 119 S HA 0.232 4.496 4.470 -0.342 0.000 0.305 119 S C -0.580 174.029 174.600 0.016 0.000 1.094 119 S CA -0.541 57.580 58.200 -0.131 0.000 0.983 119 S CB 1.900 65.055 63.200 -0.076 0.000 1.101 119 S HN -0.120 8.201 8.310 0.018 0.000 0.514 120 H N 2.154 121.225 119.070 0.002 0.000 2.567 120 H HA 0.340 4.896 4.556 0.000 0.000 0.345 120 H C -0.068 175.260 175.328 0.001 0.000 1.169 120 H CA -0.552 55.495 56.048 -0.001 0.000 1.227 120 H CB 1.840 31.598 29.762 -0.006 0.000 1.607 120 H HN 0.087 8.162 8.280 -0.342 0.000 0.534 121 S N -0.870 114.910 115.700 0.133 0.000 2.720 121 S HA 0.289 4.794 4.470 0.059 0.000 0.287 121 S C -0.986 173.642 174.600 0.047 0.000 1.168 121 S CA -0.421 57.819 58.200 0.067 0.000 0.832 121 S CB 1.959 65.188 63.200 0.047 0.000 1.166 121 S HN 0.200 8.593 8.310 0.138 0.000 0.493 122 G N 0.874 109.691 108.800 0.029 0.000 2.341 122 G HA2 -0.068 3.900 3.960 0.014 0.000 0.299 122 G HA3 -0.068 3.902 3.960 0.017 0.000 0.299 122 G C -1.196 173.711 174.900 0.012 0.000 1.274 122 G CA 0.488 45.598 45.100 0.017 0.000 0.853 122 G HN 0.052 8.358 8.290 0.027 0.000 0.493 123 G N -0.382 108.423 108.800 0.008 0.000 2.531 123 G HA2 -0.153 3.809 3.960 0.005 0.000 0.283 123 G HA3 -0.153 3.812 3.960 0.008 0.000 0.283 123 G C 0.030 174.932 174.900 0.005 0.000 1.068 123 G CA -0.307 44.797 45.100 0.006 0.000 1.273 123 G HN -0.142 8.151 8.290 0.006 0.000 0.532 124 S N 1.575 117.277 115.700 0.002 0.000 2.930 124 S HA -0.014 4.456 4.470 0.001 0.000 0.257 124 S C -0.411 174.189 174.600 -0.000 0.000 1.208 124 S CA 0.422 58.623 58.200 0.001 0.000 1.233 124 S CB -0.621 62.578 63.200 -0.001 0.000 0.900 124 S HN 0.265 8.576 8.310 0.002 0.000 0.472 125 G N 0.082 108.882 108.800 0.001 0.000 3.430 125 G HA2 0.227 4.186 3.960 -0.002 0.000 0.298 125 G HA3 0.227 4.187 3.960 0.000 0.000 0.298 125 G C -2.455 172.446 174.900 0.000 0.000 2.115 125 G CA -0.323 44.777 45.100 -0.000 0.000 0.686 125 G HN -0.616 7.557 8.290 0.002 0.118 0.404 126 P HA 0.042 4.461 4.420 -0.001 0.000 0.239 126 P C -0.976 176.320 177.300 -0.007 0.000 1.184 126 P CA 0.050 63.148 63.100 -0.004 0.000 0.760 126 P CB 0.632 32.328 31.700 -0.007 0.000 0.884 127 S N 0.328 116.025 115.700 -0.005 0.000 3.363 127 S HA 0.010 4.474 4.470 -0.011 0.000 0.267 127 S C -0.304 174.294 174.600 -0.003 0.000 1.288 127 S CA -1.113 57.083 58.200 -0.007 0.000 0.948 127 S CB -0.303 62.893 63.200 -0.006 0.000 1.397 127 S HN -0.310 7.885 8.310 -0.003 0.113 0.493 128 S N 6.394 122.092 115.700 -0.003 0.000 2.858 128 S HA -0.176 4.300 4.470 0.009 0.000 0.328 128 S C 0.939 175.540 174.600 0.002 0.000 1.149 128 S CA 0.990 59.192 58.200 0.004 0.000 1.421 128 S CB -0.292 62.912 63.200 0.007 0.000 1.461 128 S HN 0.036 8.341 8.310 -0.009 0.000 0.587 129 G N 0.000 108.802 108.800 0.003 0.000 5.446 129 G HA2 0.000 nan 3.960 nan 0.000 0.244 129 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 129 G CA 0.000 45.101 45.100 0.002 0.000 0.502 129 G HN 0.000 8.283 8.290 0.004 0.009 0.925