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 2cry_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTLT VNGPPIISST QTQHALHGEK GQIKCFIRST PPPDRIAWSW DATA SEQUENCE KENVLESGTS GRYTVETIST EEGVISTLTI SNIVRADFQT IYNCTAWNSF DATA SEQUENCE GSDTEIIRLK EQGSEMSGPS SG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 1.113 116.814 115.700 0.002 0.000 2.457 2 S HA 0.146 4.617 4.470 0.002 0.000 0.289 2 S C -0.230 174.371 174.600 0.002 0.000 1.163 2 S CA -0.020 58.181 58.200 0.002 0.000 1.078 2 S CB 1.335 64.537 63.200 0.002 0.000 0.987 2 S HN -0.047 8.264 8.310 0.002 0.000 0.482 3 S N 5.066 120.767 115.700 0.002 0.000 2.642 3 S HA 0.049 4.520 4.470 0.001 0.000 0.309 3 S C 0.252 174.853 174.600 0.001 0.000 1.125 3 S CA -0.338 57.863 58.200 0.001 0.000 1.055 3 S CB -0.091 63.110 63.200 0.001 0.000 1.157 3 S HN 0.480 8.791 8.310 0.002 0.000 0.513 4 G N 6.546 115.347 108.800 0.001 0.000 2.898 4 G HA2 -0.168 3.792 3.960 0.001 0.000 0.267 4 G HA3 -0.168 3.792 3.960 0.001 0.000 0.267 4 G C -0.246 174.655 174.900 0.001 0.000 1.061 4 G CA -0.279 44.821 45.100 0.001 0.000 1.230 4 G HN -0.074 8.217 8.290 0.001 0.000 0.569 5 S N 1.794 117.495 115.700 0.001 0.000 3.355 5 S HA -0.112 4.359 4.470 0.002 0.000 0.293 5 S C -0.110 174.491 174.600 0.002 0.000 1.197 5 S CA -0.423 57.778 58.200 0.002 0.000 1.117 5 S CB -0.036 63.165 63.200 0.002 0.000 1.587 5 S HN 0.184 8.495 8.310 0.001 0.000 0.536 6 S N 5.361 121.062 115.700 0.002 0.000 2.474 6 S HA 0.108 4.579 4.470 0.001 0.000 0.276 6 S C -0.566 174.035 174.600 0.002 0.000 1.227 6 S CA 0.148 58.349 58.200 0.002 0.000 1.050 6 S CB 0.194 63.395 63.200 0.002 0.000 0.939 6 S HN -0.148 8.141 8.310 0.002 0.022 0.490 7 G N 5.105 113.906 108.800 0.002 0.000 2.698 7 G HA2 0.128 4.090 3.960 0.003 0.000 0.293 7 G HA3 0.128 4.089 3.960 0.003 0.000 0.293 7 G C -1.877 173.025 174.900 0.002 0.000 1.437 7 G CA 0.046 45.147 45.100 0.003 0.000 0.852 7 G HN 0.018 8.309 8.290 0.001 0.000 0.499 8 T N 1.138 115.694 114.554 0.003 0.000 2.898 8 T HA -0.012 4.339 4.350 0.001 0.000 0.301 8 T C -0.635 174.065 174.700 0.000 0.000 1.049 8 T CA -0.245 61.856 62.100 0.002 0.000 1.095 8 T CB 0.545 69.415 68.868 0.003 0.000 0.976 8 T HN -0.218 8.024 8.240 0.004 0.000 0.539 9 L N 2.925 124.147 121.223 -0.002 0.000 2.272 9 L HA 0.357 4.694 4.340 -0.005 0.000 0.289 9 L C -0.389 176.477 176.870 -0.007 0.000 1.032 9 L CA -0.050 54.787 54.840 -0.005 0.000 0.810 9 L CB 0.658 42.714 42.059 -0.006 0.000 1.205 9 L HN 0.213 8.442 8.230 -0.002 0.000 0.422 10 T N 3.834 118.382 114.554 -0.010 0.000 2.733 10 T HA 0.219 4.558 4.350 -0.019 0.000 0.312 10 T C -2.085 172.599 174.700 -0.026 0.000 1.590 10 T CA -0.301 61.790 62.100 -0.016 0.000 1.005 10 T CB 1.089 69.952 68.868 -0.008 0.000 1.528 10 T HN 0.027 8.261 8.240 -0.010 0.000 0.496 11 V N -0.032 119.857 119.914 -0.043 0.000 3.049 11 V HA 0.626 4.711 4.120 -0.058 0.000 0.309 11 V C -2.628 173.393 176.094 -0.120 0.000 1.148 11 V CA -1.300 60.958 62.300 -0.070 0.000 0.990 11 V CB 3.398 35.178 31.823 -0.072 0.000 1.039 11 V HN 0.488 8.653 8.190 -0.042 0.000 0.430 12 N N 1.073 119.660 118.700 -0.187 0.000 2.610 12 N HA 0.854 5.611 4.740 -0.426 -0.272 0.264 12 N C -1.699 173.433 175.510 -0.630 0.000 1.348 12 N CA -0.903 51.900 53.050 -0.411 0.000 0.819 12 N CB 2.961 41.289 38.487 -0.265 0.000 1.521 12 N HN 0.182 8.473 8.380 -0.149 0.000 0.497 13 G N -2.175 105.799 108.800 -1.376 0.000 2.302 13 G HA2 -0.125 3.307 3.960 -0.880 0.000 0.264 13 G HA3 -0.125 3.573 3.960 -0.436 0.000 0.264 13 G C -3.388 171.135 174.900 -0.628 0.000 1.335 13 G CA -0.113 44.409 45.100 -0.962 0.000 0.982 13 G HN -0.175 6.906 8.290 -2.014 0.000 0.473 14 P HA 0.289 4.774 4.420 0.108 0.000 0.272 14 P C -2.109 175.149 177.300 -0.070 0.000 1.240 14 P CA -1.355 61.740 63.100 -0.008 0.000 0.791 14 P CB -0.523 31.186 31.700 0.016 0.000 0.978 15 P HA 0.021 4.408 4.420 -0.055 0.000 0.270 15 P C -1.197 176.059 177.300 -0.072 0.000 1.242 15 P CA -0.312 62.755 63.100 -0.057 0.000 0.768 15 P CB 0.324 31.991 31.700 -0.055 0.000 0.820 16 I N 4.356 124.888 120.570 -0.063 0.000 2.312 16 I HA -0.019 4.116 4.170 -0.058 0.000 0.291 16 I C -1.026 175.071 176.117 -0.033 0.000 1.031 16 I CA -0.469 60.800 61.300 -0.051 0.000 1.293 16 I CB 1.188 39.161 38.000 -0.044 0.000 1.403 16 I HN -0.037 8.135 8.210 -0.063 0.000 0.484 17 I N 7.365 127.911 120.570 -0.040 0.000 2.347 17 I HA 0.141 4.440 4.170 0.010 -0.123 0.283 17 I C -0.204 175.917 176.117 0.005 0.000 1.058 17 I CA -0.785 60.503 61.300 -0.020 0.000 1.202 17 I CB -0.890 37.067 38.000 -0.071 0.000 1.386 17 I HN 0.403 8.579 8.210 -0.057 0.000 0.475 18 S N 8.525 124.256 115.700 0.051 0.000 2.363 18 S HA -0.267 4.221 4.470 0.029 0.000 0.218 18 S C -0.027 174.592 174.600 0.032 0.000 1.035 18 S CA 2.894 61.126 58.200 0.054 0.000 1.043 18 S CB 0.684 63.951 63.200 0.112 0.000 0.986 18 S HN 0.128 8.484 8.310 0.077 0.000 0.423 19 S N -4.922 110.804 115.700 0.044 0.000 2.669 19 S HA 0.191 4.669 4.470 0.012 0.000 0.266 19 S C -2.252 172.344 174.600 -0.006 0.000 1.149 19 S CA -0.081 58.121 58.200 0.003 0.000 0.842 19 S CB 1.937 65.117 63.200 -0.034 0.000 1.160 19 S HN -0.537 7.836 8.310 0.105 0.000 0.487 20 T N -0.790 113.756 114.554 -0.013 0.000 2.855 20 T HA 0.625 5.133 4.350 0.015 -0.148 0.281 20 T C 0.364 174.999 174.700 -0.108 0.000 1.007 20 T CA -1.680 60.419 62.100 -0.002 0.000 1.009 20 T CB 2.318 71.261 68.868 0.125 0.000 0.983 20 T HN 0.320 8.558 8.240 -0.002 0.000 0.455 21 Q N 5.724 125.424 119.800 -0.168 0.000 2.642 21 Q HA 0.057 4.273 4.340 -0.207 0.000 0.319 21 Q C -0.099 175.861 176.000 -0.067 0.000 1.030 21 Q CA -1.481 54.214 55.803 -0.180 0.000 0.943 21 Q CB -0.896 27.702 28.738 -0.233 0.000 1.323 21 Q HN 0.561 8.653 8.270 -0.126 0.102 0.419 22 T N -0.847 113.692 114.554 -0.026 0.000 2.576 22 T HA -0.292 4.056 4.350 -0.003 0.000 0.351 22 T C -0.397 174.305 174.700 0.004 0.000 1.066 22 T CA 0.537 62.640 62.100 0.006 0.000 1.046 22 T CB 0.846 69.745 68.868 0.052 0.000 0.999 22 T HN -0.414 7.708 8.240 -0.021 0.106 0.544 23 Q N -1.323 118.486 119.800 0.015 0.000 2.737 23 Q HA 0.072 4.454 4.340 0.071 0.000 0.307 23 Q C -1.548 174.471 176.000 0.031 0.000 0.905 23 Q CA -1.162 54.650 55.803 0.015 0.000 0.753 23 Q CB 1.673 30.363 28.738 -0.080 0.000 1.463 23 Q HN 0.167 8.453 8.270 0.027 0.000 0.455 24 H N -1.940 117.133 119.070 0.005 0.000 3.092 24 H HA 0.208 4.749 4.556 -0.026 0.000 0.263 24 H C -0.975 174.370 175.328 0.029 0.000 1.611 24 H CA -1.754 54.289 56.048 -0.007 0.000 1.457 24 H CB -2.212 27.532 29.762 -0.029 0.000 1.731 24 H HN 0.143 8.479 8.280 0.094 0.000 0.532 25 A N 4.116 126.954 122.820 0.030 0.000 2.483 25 A HA -0.171 4.118 4.320 -0.051 0.000 0.238 25 A C -2.136 175.534 177.584 0.143 0.000 1.070 25 A CA 0.219 52.296 52.037 0.067 0.000 0.770 25 A CB 0.733 19.840 19.000 0.179 0.000 1.008 25 A HN 0.074 8.255 8.150 0.098 0.028 0.497 26 L N 0.617 121.904 121.223 0.107 0.000 2.322 26 L HA 0.217 4.668 4.340 0.186 0.000 0.281 26 L C -0.388 176.592 176.870 0.184 0.000 1.014 26 L CA -1.520 53.410 54.840 0.151 0.000 0.815 26 L CB 1.577 43.695 42.059 0.099 0.000 1.247 26 L HN -0.101 8.157 8.230 0.047 0.000 0.421 27 H N 6.084 125.235 119.070 0.136 0.000 3.299 27 H HA -0.419 4.189 4.556 0.086 0.000 0.225 27 H C 0.653 176.000 175.328 0.033 0.000 0.834 27 H CA 1.987 58.089 56.048 0.090 0.000 1.370 27 H CB -1.015 28.803 29.762 0.093 0.000 1.526 27 H HN 0.602 9.085 8.280 0.338 0.000 0.504 28 G N 6.568 115.452 108.800 0.140 0.000 3.033 28 G HA2 -0.318 3.701 3.960 0.098 0.000 0.196 28 G HA3 -0.318 3.728 3.960 0.143 0.000 0.196 28 G C -0.707 174.204 174.900 0.018 0.000 1.078 28 G CA -0.070 45.095 45.100 0.108 0.000 0.805 28 G HN 0.023 8.303 8.290 -0.017 0.000 0.472 29 E N 1.672 121.883 120.200 0.017 0.000 2.397 29 E HA 0.128 4.468 4.350 -0.017 0.000 0.254 29 E C -0.653 175.918 176.600 -0.049 0.000 1.231 29 E CA -0.207 56.184 56.400 -0.015 0.000 0.954 29 E CB 0.956 30.649 29.700 -0.011 0.000 1.024 29 E HN 0.174 8.462 8.360 0.049 0.101 0.481 30 K N -0.323 120.040 120.400 -0.061 0.000 2.276 30 K HA 0.197 4.724 4.320 -0.104 -0.270 0.285 30 K C 0.886 177.433 176.600 -0.088 0.000 1.062 30 K CA -0.372 55.864 56.287 -0.086 0.000 0.918 30 K CB 0.456 32.906 32.500 -0.083 0.000 1.055 30 K HN 0.143 8.362 8.250 -0.052 0.000 0.477 31 G N 4.731 113.469 108.800 -0.103 0.000 2.865 31 G HA2 -0.064 3.859 3.960 -0.062 0.000 0.292 31 G HA3 -0.064 3.848 3.960 -0.080 0.000 0.292 31 G C -0.967 173.847 174.900 -0.142 0.000 0.800 31 G CA -0.520 44.524 45.100 -0.092 0.000 1.838 31 G HN 0.180 8.396 8.290 -0.123 0.000 0.535 32 Q N 4.698 124.422 119.800 -0.127 0.000 2.304 32 Q HA 0.025 4.484 4.340 -0.196 -0.236 0.260 32 Q C -0.255 175.654 176.000 -0.152 0.000 0.965 32 Q CA -0.070 55.642 55.803 -0.150 0.000 0.898 32 Q CB 1.383 30.058 28.738 -0.105 0.000 1.196 32 Q HN -0.569 7.640 8.270 -0.102 0.000 0.402 33 I N 7.153 127.588 120.570 -0.225 0.000 2.621 33 I HA 0.179 4.298 4.170 -0.084 0.000 0.276 33 I C -1.112 174.956 176.117 -0.081 0.000 1.118 33 I CA -1.282 59.916 61.300 -0.169 0.000 1.159 33 I CB 0.401 38.233 38.000 -0.280 0.000 1.357 33 I HN 0.269 8.194 8.210 -0.304 0.102 0.513 34 K N 7.050 127.450 120.400 0.000 0.000 2.416 34 K HA -0.162 4.213 4.320 0.092 0.000 0.283 34 K C -1.226 175.497 176.600 0.205 0.000 1.037 34 K CA 0.717 57.067 56.287 0.105 0.000 0.995 34 K CB 0.341 32.921 32.500 0.134 0.000 0.938 34 K HN 0.219 8.458 8.250 -0.017 0.000 0.475 35 C N 6.083 125.574 119.300 0.318 0.000 2.329 35 C HA 0.214 4.958 4.460 0.272 -0.121 0.329 35 C C -1.642 173.610 174.990 0.436 0.000 1.275 35 C CA -1.826 57.402 59.018 0.351 0.000 1.726 35 C CB 1.579 29.562 27.740 0.405 0.000 2.291 35 C HN 0.208 8.515 8.230 0.302 0.104 0.514 36 F N 8.213 128.202 119.950 0.064 0.000 2.462 36 F HA 0.104 4.655 4.527 0.039 0.000 0.354 36 F C -1.332 174.478 175.800 0.018 0.000 1.192 36 F CA -1.906 56.116 58.000 0.036 0.000 1.173 36 F CB -1.075 37.940 39.000 0.025 0.000 1.402 36 F HN 0.836 9.251 8.300 0.371 0.107 0.595 37 I N 3.349 123.988 120.570 0.116 0.000 2.269 37 I HA 0.124 4.459 4.170 0.045 -0.137 0.293 37 I C -0.249 175.864 176.117 -0.006 0.000 1.106 37 I CA -0.485 60.842 61.300 0.044 0.000 1.248 37 I CB -0.509 37.510 38.000 0.032 0.000 1.444 37 I HN 0.044 8.313 8.210 0.099 0.000 0.497 38 R N 6.485 126.982 120.500 -0.005 0.000 4.464 38 R HA 0.011 4.319 4.340 -0.053 0.000 0.229 38 R C -0.945 175.328 176.300 -0.045 0.000 1.916 38 R CA -0.833 55.248 56.100 -0.032 0.000 1.601 38 R CB -1.621 28.669 30.300 -0.018 0.000 1.315 38 R HN -0.066 8.215 8.270 0.019 0.000 0.725 39 S N -0.353 115.322 115.700 -0.041 0.000 2.565 39 S HA -0.091 4.336 4.470 -0.071 0.000 0.274 39 S C -1.166 173.401 174.600 -0.054 0.000 1.309 39 S CA -0.075 58.095 58.200 -0.050 0.000 1.043 39 S CB 1.259 64.443 63.200 -0.026 0.000 0.939 39 S HN -0.398 7.786 8.310 -0.031 0.108 0.504 40 T N 5.199 119.701 114.554 -0.088 0.000 3.829 40 T HA 0.244 4.572 4.350 -0.037 0.000 0.332 40 T C -2.471 172.146 174.700 -0.139 0.000 0.845 40 T CA -1.850 60.202 62.100 -0.080 0.000 1.010 40 T CB 1.326 70.148 68.868 -0.076 0.000 1.051 40 T HN -0.084 8.079 8.240 -0.128 0.000 0.465 41 P HA 0.199 4.633 4.420 0.023 0.000 0.273 41 P C -2.561 174.766 177.300 0.044 0.000 1.250 41 P CA -1.662 61.466 63.100 0.046 0.000 0.793 41 P CB -0.741 31.039 31.700 0.133 0.000 1.011 42 P HA 0.069 4.505 4.420 0.028 0.000 0.272 42 P C -1.552 175.797 177.300 0.081 0.000 1.240 42 P CA -1.714 61.414 63.100 0.047 0.000 0.791 42 P CB -1.060 30.665 31.700 0.041 0.000 0.978 43 P HA -0.024 4.689 4.420 0.135 -0.212 0.272 43 P C -1.254 176.120 177.300 0.123 0.000 1.223 43 P CA -0.507 62.660 63.100 0.112 0.000 0.784 43 P CB 0.591 32.346 31.700 0.092 0.000 0.923 44 D N -0.406 120.081 120.400 0.146 0.000 2.271 44 D HA 0.018 4.715 4.640 0.096 0.000 0.206 44 D C -0.523 175.858 176.300 0.134 0.000 0.967 44 D CA 1.921 55.992 54.000 0.119 0.000 0.867 44 D CB 1.094 41.952 40.800 0.096 0.000 0.960 44 D HN 0.357 8.734 8.370 0.174 0.097 0.509 45 R N -1.481 119.146 120.500 0.212 0.000 2.725 45 R HA 0.300 4.747 4.340 0.178 0.000 0.277 45 R C -2.802 173.735 176.300 0.395 0.000 0.987 45 R CA -0.710 55.542 56.100 0.252 0.000 0.901 45 R CB 3.308 33.712 30.300 0.174 0.000 1.207 45 R HN -0.575 7.854 8.270 0.264 0.000 0.463 46 I N 1.532 122.307 120.570 0.342 0.000 2.752 46 I HA 0.387 4.874 4.170 0.269 -0.156 0.295 46 I C -2.184 174.125 176.117 0.321 0.000 1.219 46 I CA -0.919 60.556 61.300 0.290 0.000 1.030 46 I CB 4.800 42.907 38.000 0.179 0.000 1.259 46 I HN 0.397 8.769 8.210 0.270 0.000 0.423 47 A N 3.314 126.291 122.820 0.262 0.000 2.449 47 A HA 0.501 5.117 4.320 0.302 -0.114 0.302 47 A C -2.611 175.031 177.584 0.097 0.000 1.048 47 A CA -1.025 51.168 52.037 0.259 0.000 0.708 47 A CB 3.618 22.823 19.000 0.343 0.000 1.274 47 A HN 0.367 8.571 8.150 0.088 0.000 0.410 48 W N 2.610 123.975 121.300 0.108 0.000 2.298 48 W HA 0.488 5.370 4.660 0.134 -0.141 0.327 48 W C -0.777 175.785 176.519 0.071 0.000 0.988 48 W CA -1.210 56.230 57.345 0.159 0.000 1.448 48 W CB 1.298 30.902 29.460 0.241 0.000 1.243 48 W HN 0.591 8.919 8.180 0.440 0.116 0.388 49 S N 2.061 117.810 115.700 0.082 0.000 2.482 49 S HA 0.759 4.819 4.470 -0.916 -0.140 0.303 49 S C -0.645 173.962 174.600 0.010 0.000 1.091 49 S CA -2.078 55.948 58.200 -0.291 0.000 1.057 49 S CB 2.781 65.828 63.200 -0.256 0.000 1.031 49 S HN 0.156 8.485 8.310 0.031 0.000 0.485 50 W N 2.902 124.239 121.300 0.061 0.000 3.434 50 W HA 0.233 4.975 4.660 0.028 -0.065 0.238 50 W C -0.298 176.202 176.519 -0.031 0.000 0.910 50 W CA 1.256 58.604 57.345 0.005 0.000 2.222 50 W CB -0.164 29.241 29.460 -0.092 0.000 1.131 50 W HN -0.139 7.166 8.180 -1.459 0.000 0.636 51 K N -0.513 119.862 120.400 -0.042 0.000 2.290 51 K HA -0.041 4.288 4.320 0.014 0.000 0.225 51 K C 0.479 176.993 176.600 -0.142 0.000 1.060 51 K CA 0.816 57.094 56.287 -0.016 0.000 0.903 51 K CB 0.277 32.848 32.500 0.118 0.000 1.158 51 K HN -0.309 7.720 8.250 -0.368 0.000 0.460 52 E N -2.211 117.866 120.200 -0.205 0.000 2.606 52 E HA 0.058 4.313 4.350 -0.159 0.000 0.224 52 E C -0.715 175.715 176.600 -0.283 0.000 0.930 52 E CA -0.193 56.099 56.400 -0.180 0.000 1.125 52 E CB 1.177 30.834 29.700 -0.071 0.000 1.123 52 E HN -0.006 8.238 8.360 -0.193 0.000 0.522 53 N N 0.323 118.695 118.700 -0.547 0.000 2.493 53 N HA 0.108 4.675 4.740 -0.288 0.000 0.275 53 N C -1.940 173.050 175.510 -0.866 0.000 1.186 53 N CA 0.188 52.874 53.050 -0.607 0.000 0.978 53 N CB 1.450 39.681 38.487 -0.427 0.000 1.184 53 N HN -0.380 7.569 8.380 -0.717 0.000 0.487 54 V N -0.301 119.320 119.914 -0.489 0.000 2.559 54 V HA 0.071 4.074 4.120 -0.455 -0.156 0.289 54 V C -1.340 174.710 176.094 -0.073 0.000 1.036 54 V CA -0.242 61.870 62.300 -0.314 0.000 0.887 54 V CB 1.902 33.634 31.823 -0.151 0.000 1.022 54 V HN 0.135 8.156 8.190 -0.281 0.000 0.442 55 L N 7.971 129.230 121.223 0.061 0.000 2.277 55 L HA 0.410 4.843 4.340 0.156 0.000 0.284 55 L C 0.010 177.022 176.870 0.237 0.000 1.028 55 L CA -1.169 53.795 54.840 0.206 0.000 0.835 55 L CB 0.996 43.257 42.059 0.337 0.000 1.215 55 L HN 0.343 8.495 8.230 0.039 0.101 0.425 56 E N 6.215 126.519 120.200 0.174 0.000 2.051 56 E HA 0.023 4.646 4.350 0.233 -0.133 0.189 56 E C -0.516 176.192 176.600 0.180 0.000 0.979 56 E CA 2.068 58.578 56.400 0.184 0.000 0.803 56 E CB 0.944 30.717 29.700 0.122 0.000 0.761 56 E HN 0.445 8.884 8.360 0.132 0.000 0.451 57 S N -4.687 111.094 115.700 0.136 0.000 2.595 57 S HA -0.020 4.519 4.470 0.114 0.000 0.270 57 S C -1.075 173.576 174.600 0.086 0.000 1.145 57 S CA -0.020 58.245 58.200 0.108 0.000 0.825 57 S CB 1.272 64.527 63.200 0.092 0.000 1.107 57 S HN -0.674 7.710 8.310 0.124 0.000 0.461 58 G N 2.564 111.403 108.800 0.065 0.000 2.508 58 G HA2 -0.213 3.770 3.960 0.039 0.000 0.220 58 G HA3 -0.213 3.780 3.960 0.055 0.000 0.220 58 G C -2.528 172.406 174.900 0.055 0.000 1.287 58 G CA -0.352 44.780 45.100 0.053 0.000 0.916 58 G HN 0.096 8.421 8.290 0.058 0.000 0.574 59 T N 2.145 116.732 114.554 0.054 0.000 2.841 59 T HA 0.741 5.380 4.350 0.066 -0.250 0.285 59 T C -1.089 173.656 174.700 0.074 0.000 0.991 59 T CA -0.749 61.383 62.100 0.054 0.000 0.966 59 T CB 2.241 71.121 68.868 0.020 0.000 0.962 59 T HN -0.000 8.269 8.240 0.049 0.000 0.438 60 S N 4.468 120.238 115.700 0.116 0.000 2.556 60 S HA 0.104 4.626 4.470 0.088 0.000 0.280 60 S C -0.457 174.269 174.600 0.209 0.000 1.141 60 S CA 0.527 58.810 58.200 0.138 0.000 0.883 60 S CB 1.241 64.534 63.200 0.154 0.000 1.103 60 S HN 0.329 8.724 8.310 0.142 0.000 0.453 61 G N 4.950 113.834 108.800 0.140 0.000 2.305 61 G HA2 -0.292 3.711 3.960 0.071 0.000 0.287 61 G HA3 -0.292 3.874 3.960 0.343 0.000 0.287 61 G C -0.800 173.978 174.900 -0.204 0.000 1.036 61 G CA 0.783 45.961 45.100 0.131 0.000 0.887 61 G HN 0.518 8.864 8.290 0.094 0.000 0.505 62 R N -8.009 112.349 120.500 -0.236 0.000 3.776 62 R HA -0.399 3.788 4.340 -0.255 0.000 0.312 62 R C -2.056 173.859 176.300 -0.641 0.000 1.181 62 R CA 1.092 56.936 56.100 -0.428 0.000 0.836 62 R CB -1.884 28.107 30.300 -0.516 0.000 1.324 62 R HN 0.312 8.508 8.270 -0.099 0.015 0.501 63 Y N -3.020 117.248 120.300 -0.054 0.000 2.361 63 Y HA 0.738 5.372 4.550 -0.161 -0.180 0.337 63 Y C -0.689 175.171 175.900 -0.067 0.000 0.965 63 Y CA -2.193 55.851 58.100 -0.092 0.000 1.091 63 Y CB 3.113 41.542 38.460 -0.051 0.000 1.182 63 Y HN -0.603 7.528 8.280 -0.017 0.139 0.450 64 T N 6.496 121.064 114.554 0.023 0.000 2.842 64 T HA 0.500 5.080 4.350 0.021 -0.217 0.308 64 T C -0.677 173.977 174.700 -0.075 0.000 1.041 64 T CA -0.453 61.637 62.100 -0.017 0.000 0.964 64 T CB 0.742 69.584 68.868 -0.044 0.000 0.972 64 T HN 1.073 9.192 8.240 -0.020 0.108 0.460 65 V N 7.691 127.579 119.914 -0.043 0.000 2.567 65 V HA 0.184 4.280 4.120 -0.231 -0.115 0.289 65 V C -0.821 175.255 176.094 -0.030 0.000 1.049 65 V CA 0.299 62.547 62.300 -0.087 0.000 0.969 65 V CB 1.022 32.852 31.823 0.013 0.000 0.995 65 V HN 0.113 8.313 8.190 0.016 0.000 0.471 66 E N 5.968 126.146 120.200 -0.037 0.000 2.313 66 E HA 0.340 4.706 4.350 0.027 0.000 0.280 66 E C -1.737 174.888 176.600 0.043 0.000 0.898 66 E CA -1.068 55.336 56.400 0.007 0.000 0.803 66 E CB 4.223 33.915 29.700 -0.015 0.000 1.286 66 E HN 0.233 8.539 8.360 -0.089 0.000 0.401 67 T N 5.184 119.782 114.554 0.073 0.000 2.882 67 T HA 0.206 4.744 4.350 0.116 -0.118 0.287 67 T C -0.936 173.800 174.700 0.059 0.000 0.992 67 T CA -0.605 61.550 62.100 0.092 0.000 1.076 67 T CB 0.804 69.739 68.868 0.111 0.000 0.961 67 T HN 0.226 8.507 8.240 0.069 0.000 0.490 68 I N 2.532 123.134 120.570 0.054 0.000 3.108 68 I HA 0.410 4.595 4.170 0.026 0.000 0.312 68 I C -0.774 175.354 176.117 0.018 0.000 1.095 68 I CA -2.482 58.835 61.300 0.029 0.000 1.000 68 I CB 3.849 41.860 38.000 0.018 0.000 1.229 68 I HN 0.385 8.528 8.210 0.069 0.108 0.454 69 S N 1.204 116.907 115.700 0.004 0.000 2.596 69 S HA 0.416 4.998 4.470 -0.004 -0.115 0.318 69 S C -0.816 173.770 174.600 -0.024 0.000 1.097 69 S CA -1.496 56.701 58.200 -0.005 0.000 1.080 69 S CB 1.079 64.282 63.200 0.005 0.000 0.991 69 S HN -0.036 8.276 8.310 0.004 0.000 0.471 70 T N -0.038 114.489 114.554 -0.045 0.000 2.912 70 T HA 0.333 4.652 4.350 -0.051 0.000 0.288 70 T C 1.318 175.983 174.700 -0.058 0.000 1.030 70 T CA -2.086 59.976 62.100 -0.065 0.000 1.020 70 T CB 3.346 72.145 68.868 -0.116 0.000 1.056 70 T HN 0.168 8.266 8.240 -0.046 0.114 0.480 71 E N 3.370 123.538 120.200 -0.052 0.000 2.136 71 E HA -0.485 3.847 4.350 -0.031 0.000 0.202 71 E C 0.711 177.281 176.600 -0.050 0.000 1.019 71 E CA 2.824 59.199 56.400 -0.042 0.000 0.819 71 E CB -0.995 28.682 29.700 -0.037 0.000 0.739 71 E HN 0.488 8.818 8.360 -0.051 0.000 0.458 72 E N -1.046 119.111 120.200 -0.072 0.000 2.150 72 E HA -0.225 4.090 4.350 -0.059 0.000 0.193 72 E C 0.036 176.593 176.600 -0.071 0.000 0.985 72 E CA 1.182 57.535 56.400 -0.077 0.000 0.814 72 E CB 0.297 29.930 29.700 -0.112 0.000 0.752 72 E HN 0.279 8.579 8.360 -0.087 0.008 0.466 73 G N -4.538 104.218 108.800 -0.073 0.000 2.445 73 G HA2 0.055 4.053 3.960 -0.039 0.000 0.104 73 G HA3 0.055 4.136 3.960 -0.055 -0.154 0.104 73 G C -2.323 172.551 174.900 -0.044 0.000 0.958 73 G CA 0.152 45.220 45.100 -0.053 0.000 1.324 73 G HN -0.280 7.818 8.290 -0.084 0.141 0.549 74 V N -3.123 116.765 119.914 -0.043 0.000 3.206 74 V HA 0.635 4.830 4.120 -0.022 -0.089 0.305 74 V C -2.352 173.733 176.094 -0.016 0.000 1.257 74 V CA -1.821 60.468 62.300 -0.018 0.000 1.057 74 V CB 4.141 35.974 31.823 0.018 0.000 1.075 74 V HN 0.759 8.918 8.190 -0.051 0.000 0.443 75 I N -0.867 119.717 120.570 0.024 0.000 2.571 75 I HA 0.421 4.852 4.170 0.108 -0.196 0.286 75 I C -1.291 174.904 176.117 0.129 0.000 1.134 75 I CA -0.516 60.828 61.300 0.074 0.000 1.052 75 I CB 3.567 41.583 38.000 0.027 0.000 1.237 75 I HN 0.200 8.321 8.210 0.031 0.107 0.435 76 S N 7.927 123.758 115.700 0.218 0.000 2.410 76 S HA 0.319 5.048 4.470 0.202 -0.138 0.304 76 S C -0.233 174.501 174.600 0.223 0.000 1.095 76 S CA -0.937 57.437 58.200 0.289 0.000 1.089 76 S CB 0.680 64.202 63.200 0.536 0.000 0.968 76 S HN 0.312 8.767 8.310 0.243 0.000 0.480 77 T N 9.925 124.503 114.554 0.041 0.000 2.795 77 T HA 0.200 4.655 4.350 -0.090 -0.159 0.282 77 T C -2.021 172.497 174.700 -0.302 0.000 0.980 77 T CA 0.132 62.173 62.100 -0.099 0.000 1.012 77 T CB 1.711 70.551 68.868 -0.047 0.000 0.936 77 T HN 0.869 9.137 8.240 0.047 0.000 0.457 78 L N 8.330 129.241 121.223 -0.520 0.000 2.319 78 L HA 0.662 4.911 4.340 -0.480 -0.197 0.281 78 L C -1.289 175.344 176.870 -0.396 0.000 1.005 78 L CA -1.781 52.685 54.840 -0.622 0.000 0.828 78 L CB 2.360 43.701 42.059 -1.197 0.000 1.227 78 L HN 0.484 8.418 8.230 -0.493 0.000 0.415 79 T N 9.150 123.555 114.554 -0.248 0.000 2.928 79 T HA 0.296 4.533 4.350 -0.188 0.000 0.284 79 T C -1.502 173.105 174.700 -0.155 0.000 1.008 79 T CA -0.527 61.466 62.100 -0.179 0.000 1.057 79 T CB 1.928 70.720 68.868 -0.126 0.000 1.018 79 T HN 0.809 8.821 8.240 -0.217 0.097 0.493 80 I N 5.198 125.669 120.570 -0.165 0.000 2.495 80 I HA 0.402 4.631 4.170 -0.262 -0.216 0.277 80 I C 0.379 176.371 176.117 -0.208 0.000 1.045 80 I CA -2.024 59.145 61.300 -0.218 0.000 1.135 80 I CB 1.527 39.397 38.000 -0.216 0.000 1.241 80 I HN 0.257 8.374 8.210 -0.155 0.000 0.469 81 S N 8.380 123.958 115.700 -0.203 0.000 2.435 81 S HA -0.378 4.021 4.470 -0.118 0.000 0.250 81 S C -0.415 174.094 174.600 -0.151 0.000 1.065 81 S CA 2.999 61.107 58.200 -0.155 0.000 1.243 81 S CB 0.246 63.358 63.200 -0.147 0.000 1.158 81 S HN 0.644 8.824 8.310 -0.216 0.000 0.430 82 N N -0.248 118.336 118.700 -0.193 0.000 2.776 82 N HA 0.021 4.682 4.740 -0.132 0.000 0.245 82 N C -1.270 174.094 175.510 -0.244 0.000 1.121 82 N CA -0.613 52.334 53.050 -0.172 0.000 0.852 82 N CB 0.466 38.874 38.487 -0.130 0.000 1.142 82 N HN -0.231 8.004 8.380 -0.241 0.000 0.514 83 I N 3.170 123.592 120.570 -0.246 0.000 2.696 83 I HA -0.009 3.967 4.170 -0.323 0.000 0.284 83 I C -2.276 173.581 176.117 -0.434 0.000 1.129 83 I CA 0.499 61.614 61.300 -0.309 0.000 1.410 83 I CB 1.163 39.016 38.000 -0.245 0.000 1.399 83 I HN -0.536 7.558 8.210 -0.192 0.000 0.579 84 V N -0.704 118.913 119.914 -0.495 0.000 3.141 84 V HA 0.368 3.970 4.120 -0.862 0.000 0.312 84 V C -0.212 175.517 176.094 -0.608 0.000 1.157 84 V CA -3.394 58.559 62.300 -0.578 0.000 1.041 84 V CB 2.602 34.209 31.823 -0.359 0.000 1.071 84 V HN -0.098 7.827 8.190 -0.442 0.000 0.441 85 R N 1.679 121.974 120.500 -0.341 0.000 2.140 85 R HA -0.482 3.870 4.340 0.021 0.000 0.250 85 R C 2.400 178.542 176.300 -0.264 0.000 1.150 85 R CA 4.473 60.498 56.100 -0.125 0.000 0.966 85 R CB -0.435 29.955 30.300 0.149 0.000 0.869 85 R HN 0.665 8.794 8.270 -0.236 0.000 0.445 86 A N -2.307 120.382 122.820 -0.219 0.000 1.917 86 A HA -0.280 3.993 4.320 -0.077 0.000 0.219 86 A C 1.375 178.802 177.584 -0.261 0.000 1.182 86 A CA 2.853 54.792 52.037 -0.163 0.000 0.633 86 A CB -1.189 17.743 19.000 -0.113 0.000 0.819 86 A HN 0.159 8.180 8.150 -0.190 0.014 0.448 87 D N -1.750 118.388 120.400 -0.437 0.000 2.157 87 D HA -0.350 4.117 4.640 -0.289 0.000 0.191 87 D C 1.472 177.572 176.300 -0.333 0.000 1.004 87 D CA 2.679 56.431 54.000 -0.413 0.000 0.854 87 D CB -0.659 39.849 40.800 -0.485 0.000 0.936 87 D HN 0.133 8.093 8.370 -0.491 0.116 0.446 88 F N -3.169 116.763 119.950 -0.031 0.000 2.134 88 F HA -0.067 4.647 4.527 0.003 -0.185 0.299 88 F C 1.670 177.438 175.800 -0.053 0.000 1.097 88 F CA 1.109 59.097 58.000 -0.020 0.000 1.264 88 F CB -0.655 38.348 39.000 0.005 0.000 1.001 88 F HN -0.801 6.791 8.300 -1.178 0.001 0.479 89 Q N -3.959 115.893 119.800 0.088 0.000 2.291 89 Q HA -0.153 4.227 4.340 0.066 0.000 0.205 89 Q C 1.209 177.187 176.000 -0.036 0.000 0.970 89 Q CA 1.283 57.108 55.803 0.035 0.000 0.876 89 Q CB 0.408 29.163 28.738 0.028 0.000 0.935 89 Q HN -0.684 7.539 8.270 0.055 0.079 0.455 90 T N 1.787 116.258 114.554 -0.139 0.000 2.771 90 T HA -0.050 4.242 4.350 -0.097 0.000 0.291 90 T C -1.220 173.268 174.700 -0.354 0.000 0.954 90 T CA 0.885 62.851 62.100 -0.224 0.000 1.045 90 T CB 0.595 69.259 68.868 -0.341 0.000 0.917 90 T HN -0.067 7.922 8.240 -0.170 0.149 0.484 91 I N 6.314 126.780 120.570 -0.174 0.000 2.371 91 I HA -0.160 3.939 4.170 -0.117 0.000 0.290 91 I C -1.067 175.015 176.117 -0.057 0.000 1.028 91 I CA -0.366 60.870 61.300 -0.107 0.000 1.345 91 I CB 0.550 38.555 38.000 0.008 0.000 1.407 91 I HN 0.329 8.498 8.210 -0.069 0.000 0.501 92 Y N 7.295 127.711 120.300 0.194 0.000 2.320 92 Y HA 0.075 4.888 4.550 0.437 0.000 0.324 92 Y C -0.873 175.145 175.900 0.197 0.000 1.190 92 Y CA -0.752 57.527 58.100 0.299 0.000 1.215 92 Y CB 1.707 40.372 38.460 0.342 0.000 1.221 92 Y HN 0.866 9.210 8.280 0.108 0.000 0.486 93 N N 0.103 119.002 118.700 0.332 0.000 2.455 93 N HA 0.531 5.469 4.740 -0.056 -0.232 0.285 93 N C -2.142 173.176 175.510 -0.320 0.000 1.080 93 N CA -0.020 53.022 53.050 -0.012 0.000 0.932 93 N CB 4.298 42.781 38.487 -0.008 0.000 1.610 93 N HN -0.269 8.439 8.380 0.547 0.000 0.493 94 C N 5.611 124.511 119.300 -0.667 0.000 2.273 94 C HA 0.482 4.390 4.460 -1.163 -0.146 0.328 94 C C -1.177 173.446 174.990 -0.611 0.000 1.275 94 C CA -2.519 55.882 59.018 -1.029 0.000 1.704 94 C CB 1.396 28.248 27.740 -1.480 0.000 2.326 94 C HN 0.245 8.167 8.230 -0.513 0.000 0.517 95 T N 11.857 126.072 114.554 -0.565 0.000 2.874 95 T HA 0.596 4.780 4.350 -0.619 -0.205 0.321 95 T C -1.105 173.040 174.700 -0.924 0.000 1.075 95 T CA -0.472 61.208 62.100 -0.700 0.000 0.966 95 T CB 0.347 68.800 68.868 -0.692 0.000 1.001 95 T HN 0.576 8.505 8.240 -0.519 0.000 0.476 96 A N 6.985 129.366 122.820 -0.732 0.000 2.269 96 A HA 0.598 4.888 4.320 -0.252 -0.121 0.319 96 A C -2.146 175.073 177.584 -0.609 0.000 1.110 96 A CA -1.644 50.115 52.037 -0.464 0.000 0.847 96 A CB 3.017 21.894 19.000 -0.205 0.000 1.161 96 A HN 0.067 7.856 8.150 -0.601 0.000 0.497 97 W N -3.770 117.530 121.300 0.000 0.000 3.022 97 W HA 0.459 5.240 4.660 0.013 -0.114 0.335 97 W C -1.573 174.967 176.519 0.035 0.000 1.133 97 W CA -1.136 56.217 57.345 0.013 0.000 1.219 97 W CB 4.341 33.805 29.460 0.006 0.000 1.409 97 W HN 0.753 9.070 8.180 0.228 0.000 0.507 98 N N 0.160 119.019 118.700 0.265 0.000 2.494 98 N HA 0.310 5.166 4.740 0.193 0.000 0.270 98 N C -0.231 175.390 175.510 0.185 0.000 1.285 98 N CA -1.019 52.159 53.050 0.213 0.000 0.812 98 N CB 3.522 42.140 38.487 0.218 0.000 1.557 98 N HN 0.373 8.917 8.380 0.273 0.000 0.487 99 S N 2.466 118.236 115.700 0.116 0.000 2.440 99 S HA -0.246 4.221 4.470 -0.005 0.000 0.240 99 S C 0.662 175.206 174.600 -0.093 0.000 1.014 99 S CA 2.706 60.892 58.200 -0.024 0.000 0.980 99 S CB 0.174 63.296 63.200 -0.130 0.000 0.775 99 S HN 0.455 8.842 8.310 0.129 0.000 0.499 100 F N -1.838 118.136 119.950 0.039 0.000 2.179 100 F HA -0.101 4.440 4.527 0.024 0.000 0.292 100 F C 0.298 176.117 175.800 0.033 0.000 1.089 100 F CA 1.185 59.202 58.000 0.028 0.000 1.295 100 F CB 0.816 39.827 39.000 0.018 0.000 1.041 100 F HN -0.263 8.185 8.300 0.342 0.056 0.487 101 G N -4.945 103.997 108.800 0.236 0.000 2.565 101 G HA2 -0.002 4.042 3.960 0.140 0.000 0.142 101 G HA3 -0.002 4.033 3.960 0.125 0.000 0.142 101 G C -2.716 172.257 174.900 0.121 0.000 1.181 101 G CA 0.142 45.333 45.100 0.151 0.000 1.066 101 G HN -0.968 7.410 8.290 0.266 0.071 0.530 102 S N -0.684 115.031 115.700 0.026 0.000 2.643 102 S HA 0.451 4.908 4.470 -0.165 -0.086 0.270 102 S C -2.152 172.346 174.600 -0.170 0.000 1.166 102 S CA -0.917 57.204 58.200 -0.133 0.000 0.815 102 S CB 2.829 65.908 63.200 -0.200 0.000 1.139 102 S HN 0.043 8.368 8.310 0.025 0.000 0.472 103 D N -1.496 118.729 120.400 -0.293 0.000 2.694 103 D HA 0.241 4.777 4.640 -0.173 0.000 0.260 103 D C -2.348 173.771 176.300 -0.302 0.000 1.250 103 D CA 0.303 54.166 54.000 -0.228 0.000 0.763 103 D CB 4.710 45.415 40.800 -0.159 0.000 1.311 103 D HN -0.053 8.040 8.370 -0.461 0.000 0.420 104 T N 0.136 114.555 114.554 -0.224 0.000 2.956 104 T HA 0.736 5.156 4.350 -0.306 -0.253 0.312 104 T C -1.278 173.323 174.700 -0.166 0.000 1.151 104 T CA -0.760 61.199 62.100 -0.236 0.000 1.024 104 T CB 2.775 71.515 68.868 -0.213 0.000 1.140 104 T HN 0.033 8.173 8.240 -0.167 0.000 0.473 105 E N 5.175 125.269 120.200 -0.177 0.000 2.234 105 E HA 0.360 4.660 4.350 -0.082 0.000 0.266 105 E C -1.899 174.652 176.600 -0.083 0.000 0.877 105 E CA -2.291 54.042 56.400 -0.112 0.000 0.758 105 E CB 2.959 32.600 29.700 -0.098 0.000 1.170 105 E HN 0.001 8.215 8.360 -0.243 0.000 0.415 106 I N 4.638 125.190 120.570 -0.031 0.000 2.428 106 I HA 0.057 4.545 4.170 0.021 -0.305 0.289 106 I C -0.191 175.960 176.117 0.057 0.000 1.019 106 I CA 0.198 61.507 61.300 0.015 0.000 1.351 106 I CB 0.805 38.813 38.000 0.014 0.000 1.412 106 I HN 0.333 8.524 8.210 -0.030 0.000 0.513 107 I N 6.931 127.576 120.570 0.125 0.000 2.569 107 I HA 0.259 4.503 4.170 0.123 0.000 0.290 107 I C -1.974 174.268 176.117 0.207 0.000 1.088 107 I CA -0.913 60.493 61.300 0.177 0.000 1.047 107 I CB 3.910 42.065 38.000 0.258 0.000 1.237 107 I HN 1.079 9.286 8.210 0.147 0.091 0.421 108 R N 6.057 126.651 120.500 0.158 0.000 2.352 108 R HA 0.262 4.680 4.340 0.129 0.000 0.304 108 R C -1.323 175.082 176.300 0.176 0.000 1.104 108 R CA -1.532 54.652 56.100 0.140 0.000 0.991 108 R CB 1.019 31.369 30.300 0.083 0.000 1.140 108 R HN 0.307 8.654 8.270 0.128 0.000 0.540 109 L N 6.671 128.056 121.223 0.270 0.000 2.774 109 L HA -0.094 4.384 4.340 0.230 0.000 0.279 109 L C -0.866 176.173 176.870 0.283 0.000 1.137 109 L CA 0.115 55.137 54.840 0.304 0.000 1.021 109 L CB -0.040 42.281 42.059 0.435 0.000 1.366 109 L HN 0.481 8.906 8.230 0.325 0.000 0.471 110 K N 5.314 125.788 120.400 0.122 0.000 2.234 110 K HA -0.107 4.214 4.320 0.002 0.000 0.251 110 K C -0.485 175.966 176.600 -0.249 0.000 1.011 110 K CA 0.591 56.870 56.287 -0.013 0.000 0.889 110 K CB 0.655 33.143 32.500 -0.021 0.000 1.011 110 K HN -0.586 7.729 8.250 0.109 0.000 0.505 111 E N -0.479 119.444 120.200 -0.462 0.000 2.242 111 E HA -0.033 3.484 4.350 -1.387 0.000 0.275 111 E C -0.366 176.022 176.600 -0.354 0.000 1.002 111 E CA -0.760 55.147 56.400 -0.821 0.000 0.841 111 E CB 1.249 30.456 29.700 -0.823 0.000 1.109 111 E HN 0.146 8.331 8.360 -0.291 0.000 0.394 112 Q N 6.738 126.379 119.800 -0.266 0.000 2.549 112 Q HA -0.244 4.098 4.340 0.003 0.000 0.347 112 Q C 0.126 176.066 176.000 -0.101 0.000 1.081 112 Q CA 1.668 57.423 55.803 -0.080 0.000 1.093 112 Q CB 0.089 28.822 28.738 -0.009 0.000 1.067 112 Q HN 0.748 8.800 8.270 -0.364 0.000 0.398 113 G N 4.967 113.711 108.800 -0.094 0.000 2.565 113 G HA2 -0.169 3.737 3.960 -0.091 0.000 0.156 113 G HA3 -0.169 3.743 3.960 -0.080 0.000 0.156 113 G C -0.332 174.521 174.900 -0.078 0.000 1.074 113 G CA -0.328 44.719 45.100 -0.088 0.000 0.804 113 G HN 0.456 8.688 8.290 -0.096 0.000 0.496 114 S N 0.778 116.429 115.700 -0.082 0.000 2.317 114 S HA -0.118 4.322 4.470 -0.050 0.000 0.212 114 S C 0.773 175.340 174.600 -0.054 0.000 1.030 114 S CA 1.641 59.805 58.200 -0.060 0.000 0.970 114 S CB 0.290 63.459 63.200 -0.052 0.000 0.928 114 S HN 0.140 8.386 8.310 -0.107 0.000 0.451 115 E N -1.414 118.748 120.200 -0.063 0.000 2.320 115 E HA -0.065 4.260 4.350 -0.041 0.000 0.234 115 E C -1.132 175.437 176.600 -0.051 0.000 1.290 115 E CA -0.265 56.105 56.400 -0.051 0.000 1.545 115 E CB -1.340 28.330 29.700 -0.050 0.000 1.379 115 E HN 0.091 8.402 8.360 -0.081 0.000 0.437 116 M N 1.976 121.545 119.600 -0.052 0.000 1.999 116 M HA 0.147 4.601 4.480 -0.043 0.000 0.299 116 M C -0.246 176.032 176.300 -0.037 0.000 0.900 116 M CA -0.152 55.120 55.300 -0.047 0.000 0.904 116 M CB 0.611 33.178 32.600 -0.056 0.000 1.477 116 M HN -0.510 7.646 8.290 -0.054 0.101 0.403 117 S N 7.036 122.718 115.700 -0.030 0.000 2.815 117 S HA 0.148 4.603 4.470 -0.025 0.000 0.254 117 S C -0.098 174.489 174.600 -0.021 0.000 1.197 117 S CA -0.202 57.983 58.200 -0.024 0.000 1.216 117 S CB -0.635 62.553 63.200 -0.020 0.000 0.871 117 S HN 0.562 8.854 8.310 -0.029 0.000 0.473 118 G N 1.493 110.279 108.800 -0.024 0.000 2.583 118 G HA2 0.060 4.009 3.960 -0.018 0.000 0.275 118 G HA3 0.060 4.007 3.960 -0.021 0.000 0.275 118 G C -2.213 172.677 174.900 -0.016 0.000 1.342 118 G CA -1.117 43.971 45.100 -0.020 0.000 1.030 118 G HN -0.820 7.346 8.290 -0.028 0.107 0.520 119 P HA -0.033 4.381 4.420 -0.010 0.000 0.269 119 P C -1.197 176.097 177.300 -0.011 0.000 1.252 119 P CA 0.090 63.184 63.100 -0.011 0.000 0.780 119 P CB -0.105 31.590 31.700 -0.009 0.000 0.829 120 S N 2.479 118.173 115.700 -0.010 0.000 2.593 120 S HA 0.115 4.580 4.470 -0.009 0.000 0.297 120 S C -0.033 174.564 174.600 -0.005 0.000 1.112 120 S CA -0.640 57.554 58.200 -0.009 0.000 1.043 120 S CB 1.316 64.510 63.200 -0.011 0.000 1.054 120 S HN 0.108 8.412 8.310 -0.010 0.000 0.516 121 S N 2.156 117.854 115.700 -0.003 0.000 2.560 121 S HA 0.071 4.541 4.470 -0.000 0.000 0.284 121 S C 0.207 174.807 174.600 0.000 0.000 1.327 121 S CA 0.572 58.772 58.200 -0.000 0.000 1.055 121 S CB 0.552 63.754 63.200 0.003 0.000 0.868 121 S HN 0.334 8.642 8.310 -0.003 0.000 0.506 122 G N 0.000 108.800 108.800 0.001 0.000 5.446 122 G HA2 0.000 nan 3.960 nan 0.000 0.244 122 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 122 G CA 0.000 45.100 45.100 0.001 0.000 0.502 122 G HN 0.000 8.290 8.290 0.001 0.000 0.925