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 2dks_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTAQ LTIEAVPSNA AEGKEVLLLV HNLPQDPRGY NWYKGETVDA DATA SEQUENCE NRRIIGYVIS NQQITPGPAY SNRETIYPNA SLLMRNVTRN DTGSYTLQVI DATA SEQUENCE KLNLMSEEVT GQFSVHPETP KPSISGPSSG 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 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.103 115.797 115.700 -0.011 0.000 2.572 2 S HA 0.104 4.570 4.470 -0.006 0.000 0.262 2 S C 0.100 174.686 174.600 -0.024 0.000 1.375 2 S CA 0.141 58.333 58.200 -0.013 0.000 0.996 2 S CB 1.683 64.875 63.200 -0.014 0.000 0.892 2 S HN 0.315 8.619 8.310 -0.011 0.000 0.562 3 S N 0.468 116.156 115.700 -0.021 0.000 3.472 3 S HA 0.122 4.561 4.470 -0.052 0.000 0.247 3 S C -1.246 173.339 174.600 -0.025 0.000 1.084 3 S CA 0.457 58.639 58.200 -0.029 0.000 0.795 3 S CB 0.837 64.029 63.200 -0.013 0.000 0.892 3 S HN 0.392 8.695 8.310 -0.013 0.000 0.513 4 G N 1.994 110.786 108.800 -0.013 0.000 2.177 4 G HA2 -0.114 3.840 3.960 -0.010 0.000 0.202 4 G HA3 -0.114 3.839 3.960 -0.012 0.000 0.202 4 G C -0.810 174.088 174.900 -0.003 0.000 1.581 4 G CA 0.241 45.335 45.100 -0.010 0.000 0.983 4 G HN -0.457 7.828 8.290 -0.008 0.000 0.689 5 S N 1.106 116.805 115.700 -0.002 0.000 2.371 5 S HA -0.229 4.243 4.470 0.002 0.000 0.221 5 S C 1.223 175.824 174.600 0.001 0.000 1.036 5 S CA 0.290 58.490 58.200 0.001 0.000 0.965 5 S CB 0.200 63.400 63.200 0.001 0.000 0.845 5 S HN -0.050 8.258 8.310 -0.003 0.000 0.475 6 S N 2.591 118.291 115.700 0.000 0.000 2.429 6 S HA -0.029 4.442 4.470 0.002 0.000 0.292 6 S C -0.569 174.032 174.600 0.001 0.000 1.183 6 S CA 0.176 58.377 58.200 0.001 0.000 1.088 6 S CB -0.298 62.902 63.200 -0.000 0.000 1.018 6 S HN -0.384 7.926 8.310 -0.001 0.000 0.511 7 G N 4.567 113.369 108.800 0.003 0.000 2.885 7 G HA2 -0.188 3.775 3.960 0.005 0.000 0.685 7 G HA3 -0.188 3.774 3.960 0.004 0.000 0.685 7 G C -1.571 173.332 174.900 0.006 0.000 1.216 7 G CA -0.895 44.208 45.100 0.004 0.000 0.790 7 G HN -0.388 7.904 8.290 0.003 0.000 0.631 8 T N -0.331 114.228 114.554 0.008 0.000 2.680 8 T HA -0.094 4.262 4.350 0.010 0.000 0.314 8 T C -0.495 174.212 174.700 0.013 0.000 1.045 8 T CA -0.013 62.093 62.100 0.010 0.000 1.025 8 T CB 0.795 69.669 68.868 0.010 0.000 1.000 8 T HN -0.115 8.130 8.240 0.007 0.000 0.535 9 A N 0.837 123.667 122.820 0.016 0.000 2.423 9 A HA 0.343 4.677 4.320 0.023 0.000 0.304 9 A C -1.831 175.769 177.584 0.026 0.000 1.104 9 A CA -0.761 51.290 52.037 0.023 0.000 0.757 9 A CB 1.701 20.716 19.000 0.025 0.000 1.313 9 A HN 0.159 8.319 8.150 0.015 0.000 0.423 10 Q N -1.231 118.589 119.800 0.034 0.000 2.378 10 Q HA 0.099 4.455 4.340 0.027 0.000 0.262 10 Q C -2.274 173.751 176.000 0.042 0.000 0.978 10 Q CA -1.148 54.674 55.803 0.032 0.000 0.918 10 Q CB 1.720 30.473 28.738 0.026 0.000 1.415 10 Q HN -0.185 8.110 8.270 0.041 0.000 0.409 11 L N 5.284 126.527 121.223 0.033 0.000 2.640 11 L HA -0.064 4.564 4.340 0.042 -0.263 0.280 11 L C -1.022 175.862 176.870 0.023 0.000 1.229 11 L CA 0.887 55.743 54.840 0.027 0.000 0.919 11 L CB 0.368 42.431 42.059 0.007 0.000 1.168 11 L HN 0.419 8.665 8.230 0.026 0.000 0.496 12 T N 4.528 119.100 114.554 0.030 0.000 2.838 12 T HA 0.330 4.694 4.350 0.024 0.000 0.292 12 T C -2.055 172.619 174.700 -0.043 0.000 1.113 12 T CA -2.487 59.632 62.100 0.032 0.000 1.008 12 T CB 3.198 72.129 68.868 0.105 0.000 1.259 12 T HN -0.166 8.098 8.240 0.038 0.000 0.520 13 I N 1.212 121.776 120.570 -0.010 0.000 2.571 13 I HA 0.440 4.670 4.170 -0.181 -0.169 0.289 13 I C -1.970 174.163 176.117 0.026 0.000 1.115 13 I CA -0.991 60.288 61.300 -0.036 0.000 1.045 13 I CB 3.955 42.000 38.000 0.074 0.000 1.238 13 I HN 0.254 8.489 8.210 0.040 0.000 0.424 14 E N 7.511 127.702 120.200 -0.014 0.000 2.165 14 E HA 0.258 4.663 4.350 0.092 0.000 0.266 14 E C -1.741 174.875 176.600 0.027 0.000 0.889 14 E CA -1.967 54.477 56.400 0.073 0.000 0.756 14 E CB 3.325 33.142 29.700 0.194 0.000 1.131 14 E HN -0.024 8.240 8.360 -0.160 0.000 0.411 15 A N 6.289 129.135 122.820 0.042 0.000 2.425 15 A HA -0.057 4.213 4.320 -0.084 0.000 0.249 15 A C -1.111 176.441 177.584 -0.052 0.000 1.084 15 A CA -0.002 52.023 52.037 -0.020 0.000 0.781 15 A CB 0.694 19.731 19.000 0.063 0.000 1.019 15 A HN 0.490 8.689 8.150 0.080 0.000 0.490 16 V N 1.921 121.753 119.914 -0.137 0.000 2.509 16 V HA 0.230 4.309 4.120 -0.068 0.000 0.289 16 V C -2.080 173.912 176.094 -0.170 0.000 1.026 16 V CA -3.190 59.040 62.300 -0.116 0.000 0.872 16 V CB 2.624 34.388 31.823 -0.098 0.000 1.017 16 V HN 0.005 7.972 8.190 -0.216 0.093 0.436 17 P HA 0.225 4.620 4.420 -0.041 0.000 0.282 17 P C -1.654 175.626 177.300 -0.033 0.000 1.286 17 P CA -0.570 62.494 63.100 -0.059 0.000 0.777 17 P CB 0.993 32.678 31.700 -0.026 0.000 1.184 18 S N -3.051 112.669 115.700 0.032 0.000 2.478 18 S HA -0.098 4.423 4.470 0.086 0.000 0.222 18 S C -1.085 173.610 174.600 0.158 0.000 1.008 18 S CA 1.720 59.971 58.200 0.085 0.000 0.928 18 S CB 0.164 63.408 63.200 0.074 0.000 0.781 18 S HN 0.169 8.499 8.310 0.033 0.000 0.518 19 N N -3.480 115.318 118.700 0.163 0.000 2.599 19 N HA 0.520 5.686 4.740 0.319 -0.235 0.283 19 N C -1.746 173.923 175.510 0.265 0.000 1.160 19 N CA -0.778 52.434 53.050 0.270 0.000 0.869 19 N CB 2.134 40.781 38.487 0.267 0.000 1.448 19 N HN -0.666 7.751 8.380 0.115 0.032 0.535 20 A N 2.771 125.678 122.820 0.146 0.000 2.263 20 A HA 0.466 4.780 4.320 -0.010 0.000 0.318 20 A C -2.360 175.035 177.584 -0.314 0.000 1.111 20 A CA -2.053 49.964 52.037 -0.034 0.000 0.901 20 A CB 2.402 21.376 19.000 -0.043 0.000 1.280 20 A HN 0.077 8.372 8.150 0.240 0.000 0.503 21 A N -3.178 119.465 122.820 -0.294 0.000 2.337 21 A HA 0.790 5.006 4.320 -0.527 -0.212 0.331 21 A C -0.481 177.019 177.584 -0.140 0.000 1.137 21 A CA -2.212 49.620 52.037 -0.342 0.000 0.807 21 A CB 2.245 21.078 19.000 -0.278 0.000 1.250 21 A HN 0.159 8.206 8.150 -0.171 0.000 0.468 22 E N 2.091 122.229 120.200 -0.103 0.000 2.765 22 E HA -0.562 3.893 4.350 -0.021 -0.118 0.256 22 E C 0.892 177.469 176.600 -0.038 0.000 0.935 22 E CA 2.352 58.726 56.400 -0.044 0.000 0.954 22 E CB -0.154 29.528 29.700 -0.030 0.000 0.908 22 E HN 0.195 8.478 8.360 -0.127 0.000 0.500 23 G N 4.129 112.914 108.800 -0.025 0.000 2.213 23 G HA2 -0.394 3.552 3.960 -0.023 0.000 0.236 23 G HA3 -0.394 3.549 3.960 -0.029 0.000 0.236 23 G C 0.015 174.892 174.900 -0.037 0.000 0.991 23 G CA 0.155 45.239 45.100 -0.028 0.000 0.629 23 G HN 0.484 8.766 8.290 -0.012 0.000 0.517 24 K N 0.534 120.907 120.400 -0.045 0.000 2.362 24 K HA 0.245 4.531 4.320 -0.057 0.000 0.245 24 K C -1.446 175.108 176.600 -0.076 0.000 1.040 24 K CA -1.688 54.563 56.287 -0.060 0.000 0.961 24 K CB 1.040 33.497 32.500 -0.071 0.000 1.252 24 K HN 0.072 8.116 8.250 -0.044 0.179 0.503 25 E N -2.121 118.014 120.200 -0.109 0.000 2.238 25 E HA 0.833 5.290 4.350 -0.157 -0.202 0.267 25 E C -0.481 175.965 176.600 -0.256 0.000 0.887 25 E CA -1.656 54.648 56.400 -0.160 0.000 0.769 25 E CB 2.322 31.944 29.700 -0.130 0.000 1.187 25 E HN 0.094 8.394 8.360 -0.101 0.000 0.416 26 V N 2.409 122.076 119.914 -0.413 0.000 2.525 26 V HA 0.155 4.000 4.120 -0.459 0.000 0.299 26 V C -2.042 173.714 176.094 -0.564 0.000 1.034 26 V CA -0.997 60.928 62.300 -0.624 0.000 0.863 26 V CB 2.941 33.936 31.823 -1.381 0.000 0.999 26 V HN 1.046 8.888 8.190 -0.387 0.115 0.423 27 L N 8.899 129.868 121.223 -0.425 0.000 2.264 27 L HA 0.417 4.618 4.340 -0.438 -0.123 0.287 27 L C -1.577 175.077 176.870 -0.360 0.000 1.039 27 L CA -1.300 53.300 54.840 -0.400 0.000 0.829 27 L CB 1.204 43.053 42.059 -0.350 0.000 1.211 27 L HN 0.787 8.697 8.230 -0.359 0.105 0.427 28 L N 7.048 128.045 121.223 -0.378 0.000 2.334 28 L HA 0.059 4.300 4.340 -0.164 0.000 0.286 28 L C -0.520 176.258 176.870 -0.153 0.000 1.108 28 L CA -0.565 54.144 54.840 -0.218 0.000 0.875 28 L CB -1.344 40.609 42.059 -0.176 0.000 1.246 28 L HN 0.245 8.196 8.230 -0.465 0.000 0.439 29 L N 4.819 125.948 121.223 -0.157 0.000 2.475 29 L HA 0.248 4.466 4.340 -0.202 0.000 0.253 29 L C -0.226 176.477 176.870 -0.279 0.000 1.198 29 L CA 0.210 54.933 54.840 -0.194 0.000 0.814 29 L CB 1.471 43.448 42.059 -0.136 0.000 1.134 29 L HN -0.055 8.092 8.230 -0.138 0.000 0.478 30 V N -3.407 116.266 119.914 -0.403 0.000 3.078 30 V HA 0.587 4.573 4.120 -0.513 -0.175 0.311 30 V C -1.255 174.486 176.094 -0.588 0.000 1.138 30 V CA -1.849 60.169 62.300 -0.469 0.000 1.007 30 V CB 3.837 35.551 31.823 -0.182 0.000 1.045 30 V HN -0.066 7.946 8.190 -0.298 0.000 0.432 31 H N 1.435 120.511 119.070 0.011 0.000 2.977 31 H HA 0.250 4.812 4.556 0.011 0.000 0.350 31 H C -0.590 174.747 175.328 0.014 0.000 1.238 31 H CA -1.473 54.582 56.048 0.011 0.000 1.124 31 H CB 3.207 32.975 29.762 0.011 0.000 1.866 31 H HN 0.349 8.483 8.280 -0.245 0.000 0.550 32 N N -2.351 116.441 118.700 0.154 0.000 2.714 32 N HA -0.460 4.324 4.740 0.075 0.000 0.250 32 N C -0.997 174.552 175.510 0.065 0.000 1.117 32 N CA 0.994 54.096 53.050 0.088 0.000 0.719 32 N CB -1.165 37.368 38.487 0.077 0.000 1.081 32 N HN 0.523 9.007 8.380 0.172 0.000 0.557 33 L N -3.207 118.056 121.223 0.067 0.000 2.489 33 L HA -0.100 4.270 4.340 0.051 0.000 0.285 33 L C -1.291 175.619 176.870 0.067 0.000 1.259 33 L CA -0.200 54.678 54.840 0.064 0.000 0.828 33 L CB -0.063 42.042 42.059 0.076 0.000 1.094 33 L HN -0.266 7.978 8.230 0.080 0.034 0.524 34 P HA 0.103 4.551 4.420 0.046 0.000 0.275 34 P C -1.091 176.246 177.300 0.062 0.000 1.270 34 P CA -0.649 62.487 63.100 0.060 0.000 0.791 34 P CB 0.629 32.365 31.700 0.060 0.000 1.089 35 Q N -1.839 117.988 119.800 0.045 0.000 2.020 35 Q HA -0.202 4.164 4.340 0.044 0.000 0.198 35 Q C -0.222 175.803 176.000 0.043 0.000 0.974 35 Q CA 1.770 57.597 55.803 0.040 0.000 0.829 35 Q CB 0.029 28.783 28.738 0.027 0.000 0.894 35 Q HN 0.084 8.375 8.270 0.036 0.000 0.433 36 D N -0.802 119.617 120.400 0.032 0.000 2.375 36 D HA 0.449 5.109 4.640 0.033 0.000 0.259 36 D C -2.549 173.751 176.300 0.001 0.000 1.235 36 D CA -2.107 51.905 54.000 0.019 0.000 0.924 36 D CB 1.201 42.002 40.800 0.003 0.000 1.143 36 D HN -0.208 8.178 8.370 0.026 0.000 0.529 37 P HA 0.199 4.748 4.420 -0.010 -0.135 0.266 37 P C -0.263 176.922 177.300 -0.191 0.000 1.419 37 P CA -0.045 63.032 63.100 -0.039 0.000 1.112 37 P CB 0.300 32.062 31.700 0.104 0.000 1.438 38 R N 3.811 124.222 120.500 -0.148 0.000 2.174 38 R HA -0.398 3.845 4.340 -0.161 0.000 0.253 38 R C -0.326 175.791 176.300 -0.305 0.000 1.165 38 R CA 2.700 58.692 56.100 -0.181 0.000 0.984 38 R CB 0.550 30.777 30.300 -0.121 0.000 0.873 38 R HN 0.476 8.627 8.270 -0.092 0.065 0.456 39 G N -7.787 100.793 108.800 -0.367 0.000 2.473 39 G HA2 0.267 3.800 3.960 -0.739 0.000 0.298 39 G HA3 0.267 4.031 3.960 -0.360 -0.020 0.298 39 G C -2.757 171.942 174.900 -0.335 0.000 1.575 39 G CA -0.211 44.599 45.100 -0.484 0.000 0.846 39 G HN -0.800 7.298 8.290 -0.281 0.023 0.585 40 Y N 0.412 120.754 120.300 0.070 0.000 2.320 40 Y HA 0.482 5.147 4.550 0.003 -0.113 0.324 40 Y C -0.965 174.965 175.900 0.050 0.000 1.190 40 Y CA -2.858 55.286 58.100 0.073 0.000 1.215 40 Y CB 1.915 40.487 38.460 0.188 0.000 1.221 40 Y HN -0.077 7.980 8.280 -0.372 0.000 0.486 41 N N -0.475 118.288 118.700 0.104 0.000 2.549 41 N HA 0.321 5.194 4.740 0.003 -0.132 0.290 41 N C -2.138 173.238 175.510 -0.223 0.000 1.122 41 N CA 0.206 53.234 53.050 -0.037 0.000 0.885 41 N CB 3.614 42.111 38.487 0.016 0.000 1.455 41 N HN 0.241 8.646 8.380 0.042 0.000 0.521 42 W N 3.311 124.468 121.300 -0.239 0.000 2.448 42 W HA 0.393 5.231 4.660 0.079 -0.131 0.339 42 W C -0.236 176.024 176.519 -0.431 0.000 1.124 42 W CA -0.693 56.575 57.345 -0.128 0.000 1.262 42 W CB 2.286 31.762 29.460 0.027 0.000 1.251 42 W HN 0.777 9.043 8.180 0.143 0.000 0.597 43 Y N -2.100 118.436 120.300 0.393 0.000 2.609 43 Y HA 0.214 4.988 4.550 0.228 -0.087 0.342 43 Y C -1.583 174.449 175.900 0.220 0.000 1.058 43 Y CA -1.161 57.084 58.100 0.243 0.000 1.055 43 Y CB 4.862 43.395 38.460 0.121 0.000 1.292 43 Y HN 1.011 9.663 8.280 0.620 0.000 0.476 44 K N 2.240 122.781 120.400 0.235 0.000 2.299 44 K HA 0.105 4.242 4.320 -0.305 0.000 0.268 44 K C -0.332 176.215 176.600 -0.087 0.000 1.075 44 K CA -0.450 55.800 56.287 -0.061 0.000 0.936 44 K CB 0.669 33.141 32.500 -0.047 0.000 1.228 44 K HN 0.062 8.364 8.250 0.274 0.112 0.454 45 G N 6.309 115.013 108.800 -0.160 0.000 2.297 45 G HA2 -0.133 3.760 3.960 -0.137 0.000 0.209 45 G HA3 -0.133 3.790 3.960 -0.063 0.000 0.209 45 G C -1.606 173.279 174.900 -0.025 0.000 1.267 45 G CA -0.288 44.755 45.100 -0.094 0.000 1.127 45 G HN 0.541 8.585 8.290 -0.258 0.091 0.498 46 E N 1.776 121.962 120.200 -0.024 0.000 2.736 46 E HA 0.393 4.745 4.350 0.002 0.000 0.208 46 E C -1.512 175.063 176.600 -0.042 0.000 0.996 46 E CA -0.877 55.513 56.400 -0.017 0.000 1.104 46 E CB 1.006 30.697 29.700 -0.015 0.000 1.111 46 E HN 0.236 8.577 8.360 -0.033 0.000 0.455 47 T N -5.088 109.430 114.554 -0.060 0.000 2.933 47 T HA 0.186 4.464 4.350 -0.121 0.000 0.305 47 T C -0.810 173.737 174.700 -0.254 0.000 1.092 47 T CA -1.020 61.010 62.100 -0.118 0.000 1.008 47 T CB 2.084 70.903 68.868 -0.081 0.000 1.102 47 T HN -0.576 7.572 8.240 -0.034 0.073 0.469 48 V N 3.906 123.578 119.914 -0.404 0.000 2.836 48 V HA 0.035 3.146 4.120 -1.682 0.000 0.368 48 V C -1.259 174.471 176.094 -0.606 0.000 1.452 48 V CA -0.033 61.718 62.300 -0.916 0.000 1.586 48 V CB -0.547 30.848 31.823 -0.714 0.000 1.436 48 V HN 0.308 8.329 8.190 -0.281 0.000 0.541 49 D N 2.127 122.353 120.400 -0.291 0.000 2.163 49 D HA 0.201 4.806 4.640 -0.058 0.000 0.248 49 D C 0.156 176.543 176.300 0.144 0.000 1.035 49 D CA -0.557 53.414 54.000 -0.049 0.000 0.872 49 D CB 2.777 43.564 40.800 -0.021 0.000 1.183 49 D HN -0.752 7.393 8.370 -0.242 0.080 0.445 50 A N 4.344 127.256 122.820 0.155 0.000 1.940 50 A HA -0.301 4.187 4.320 0.281 0.000 0.219 50 A C 1.046 178.717 177.584 0.144 0.000 1.176 50 A CA 3.183 55.332 52.037 0.187 0.000 0.631 50 A CB -0.170 18.901 19.000 0.119 0.000 0.814 50 A HN 0.610 8.817 8.150 0.095 0.000 0.446 51 N N -5.197 113.563 118.700 0.100 0.000 2.513 51 N HA -0.238 4.545 4.740 0.072 0.000 0.187 51 N C 0.244 175.810 175.510 0.093 0.000 1.056 51 N CA 1.778 54.875 53.050 0.078 0.000 0.907 51 N CB -0.842 37.675 38.487 0.050 0.000 0.954 51 N HN 0.293 8.708 8.380 0.081 0.014 0.445 52 R N -6.077 114.506 120.500 0.138 0.000 2.531 52 R HA 0.161 4.568 4.340 0.111 0.000 0.316 52 R C -0.741 175.702 176.300 0.239 0.000 0.955 52 R CA -1.550 54.642 56.100 0.153 0.000 1.120 52 R CB 1.090 31.462 30.300 0.121 0.000 1.361 52 R HN -0.388 7.776 8.270 0.168 0.207 0.534 53 R N 2.318 122.989 120.500 0.285 0.000 2.538 53 R HA -0.247 4.180 4.340 0.144 0.000 0.282 53 R C -0.225 176.121 176.300 0.077 0.000 1.009 53 R CA 1.615 57.812 56.100 0.161 0.000 1.063 53 R CB -0.101 30.252 30.300 0.090 0.000 0.945 53 R HN -0.376 7.887 8.270 0.263 0.165 0.414 54 I N 4.830 125.427 120.570 0.044 0.000 2.512 54 I HA -0.098 4.192 4.170 0.200 0.000 0.247 54 I C -0.169 175.975 176.117 0.044 0.000 1.094 54 I CA 2.100 63.489 61.300 0.149 0.000 1.427 54 I CB 1.213 39.370 38.000 0.262 0.000 1.149 54 I HN 0.101 8.167 8.210 -0.061 0.107 0.438 55 I N -4.439 116.107 120.570 -0.039 0.000 2.771 55 I HA 0.126 4.149 4.170 -0.244 0.000 0.291 55 I C -2.862 173.232 176.117 -0.038 0.000 1.527 55 I CA -0.604 60.608 61.300 -0.147 0.000 1.024 55 I CB 4.201 42.056 38.000 -0.243 0.000 1.388 55 I HN -0.772 7.427 8.210 -0.020 0.000 0.447 56 G N 4.941 113.714 108.800 -0.044 0.000 2.566 56 G HA2 0.732 4.876 3.960 0.094 0.000 0.311 56 G HA3 0.732 4.818 3.960 -0.017 -0.136 0.311 56 G C -3.468 171.502 174.900 0.118 0.000 1.322 56 G CA -1.384 43.738 45.100 0.036 0.000 0.969 56 G HN -0.121 8.002 8.290 -0.099 0.107 0.490 57 Y N 5.075 125.397 120.300 0.037 0.000 2.425 57 Y HA 0.929 5.662 4.550 -0.012 -0.190 0.344 57 Y C -2.482 173.384 175.900 -0.056 0.000 0.969 57 Y CA -2.491 55.619 58.100 0.016 0.000 1.052 57 Y CB 4.120 42.639 38.460 0.098 0.000 1.215 57 Y HN 0.916 9.240 8.280 0.253 0.108 0.451 58 V N 6.310 125.728 119.914 -0.826 0.000 2.334 58 V HA 0.192 3.935 4.120 -0.627 0.000 0.281 58 V C -0.356 175.114 176.094 -1.040 0.000 1.016 58 V CA -1.030 60.820 62.300 -0.752 0.000 0.832 58 V CB 0.873 32.479 31.823 -0.362 0.000 0.999 58 V HN 0.945 8.650 8.190 -0.627 0.109 0.439 59 I N 8.545 128.581 120.570 -0.890 0.000 2.315 59 I HA -0.399 3.475 4.170 -0.493 0.000 0.248 59 I C 1.018 176.979 176.117 -0.260 0.000 1.117 59 I CA 3.037 64.039 61.300 -0.496 0.000 1.404 59 I CB 0.214 38.063 38.000 -0.252 0.000 1.071 59 I HN 0.199 7.946 8.210 -0.772 0.000 0.419 60 S N -0.352 115.204 115.700 -0.240 0.000 2.380 60 S HA -0.339 4.066 4.470 -0.108 0.000 0.229 60 S C 1.160 175.691 174.600 -0.114 0.000 1.050 60 S CA 3.029 61.143 58.200 -0.144 0.000 1.100 60 S CB 0.255 63.375 63.200 -0.133 0.000 0.984 60 S HN -0.420 7.717 8.310 -0.289 0.000 0.434 61 N N -3.662 114.955 118.700 -0.138 0.000 2.205 61 N HA -0.001 4.703 4.740 -0.059 0.000 0.201 61 N C -0.918 174.548 175.510 -0.074 0.000 1.128 61 N CA -0.512 52.486 53.050 -0.087 0.000 0.867 61 N CB -0.342 38.101 38.487 -0.074 0.000 0.996 61 N HN -0.258 8.008 8.380 -0.189 0.000 0.503 62 Q N -3.638 116.082 119.800 -0.134 0.000 2.451 62 Q HA -0.506 3.838 4.340 -0.122 -0.078 0.305 62 Q C -1.811 174.238 176.000 0.082 0.000 1.345 62 Q CA 1.270 57.075 55.803 0.003 0.000 0.854 62 Q CB -2.875 25.940 28.738 0.129 0.000 1.162 62 Q HN 0.034 7.904 8.270 -0.229 0.263 0.440 63 Q N -2.126 117.637 119.800 -0.061 0.000 2.257 63 Q HA 0.230 4.610 4.340 0.068 0.000 0.262 63 Q C -2.184 173.874 176.000 0.098 0.000 0.997 63 Q CA -1.501 54.314 55.803 0.021 0.000 0.873 63 Q CB 3.461 32.178 28.738 -0.035 0.000 1.312 63 Q HN -0.483 7.771 8.270 -0.244 -0.130 0.450 64 I N 2.667 123.301 120.570 0.107 0.000 2.436 64 I HA 0.646 5.082 4.170 0.157 -0.172 0.289 64 I C -0.142 175.978 176.117 0.006 0.000 1.010 64 I CA -1.256 60.105 61.300 0.101 0.000 1.098 64 I CB 3.138 41.190 38.000 0.088 0.000 1.266 64 I HN 0.364 8.617 8.210 0.071 0.000 0.434 65 T N 8.743 123.280 114.554 -0.028 0.000 3.009 65 T HA 0.423 4.742 4.350 -0.052 0.000 0.346 65 T C -2.166 172.458 174.700 -0.127 0.000 1.092 65 T CA -2.410 59.654 62.100 -0.059 0.000 1.080 65 T CB 0.787 69.635 68.868 -0.032 0.000 1.037 65 T HN 0.895 9.023 8.240 -0.009 0.107 0.487 66 P HA -0.024 4.076 4.420 -0.533 0.000 0.271 66 P C -0.524 176.701 177.300 -0.126 0.000 1.216 66 P CA -0.799 62.065 63.100 -0.393 0.000 0.771 66 P CB 0.572 31.889 31.700 -0.639 0.000 0.864 67 G N 1.604 110.362 108.800 -0.069 0.000 2.508 67 G HA2 0.205 4.179 3.960 0.024 0.000 0.278 67 G HA3 0.205 4.366 3.960 0.035 -0.180 0.278 67 G C -0.150 174.813 174.900 0.105 0.000 1.389 67 G CA -1.698 43.420 45.100 0.031 0.000 1.050 67 G HN -0.319 7.773 8.290 -0.125 0.123 0.522 68 P HA -0.168 4.313 4.420 0.101 0.000 0.219 68 P C -0.705 176.669 177.300 0.125 0.000 1.150 68 P CA 0.795 63.957 63.100 0.105 0.000 0.814 68 P CB 0.463 32.212 31.700 0.082 0.000 0.787 69 A N -2.096 120.808 122.820 0.141 0.000 2.346 69 A HA -0.016 4.372 4.320 0.113 0.000 0.242 69 A C -1.213 176.499 177.584 0.214 0.000 1.323 69 A CA -0.108 52.017 52.037 0.148 0.000 0.940 69 A CB -0.589 18.494 19.000 0.140 0.000 0.943 69 A HN -0.642 7.568 8.150 0.136 0.021 0.501 70 Y N -0.748 119.584 120.300 0.053 0.000 2.323 70 Y HA -0.071 4.511 4.550 0.053 0.000 0.331 70 Y C -0.453 175.468 175.900 0.035 0.000 1.092 70 Y CA -0.651 57.476 58.100 0.045 0.000 1.150 70 Y CB 1.751 40.233 38.460 0.036 0.000 1.200 70 Y HN -0.840 7.467 8.280 0.261 0.129 0.472 71 S N 4.518 119.945 115.700 -0.455 0.000 2.701 71 S HA 0.074 4.402 4.470 -0.237 0.000 0.242 71 S C -0.820 173.443 174.600 -0.562 0.000 1.025 71 S CA -1.124 56.857 58.200 -0.366 0.000 1.016 71 S CB 1.644 64.743 63.200 -0.168 0.000 0.977 71 S HN 0.305 8.285 8.310 -0.549 0.000 0.546 72 N N -2.758 115.187 118.700 -1.258 0.000 2.776 72 N HA -0.283 3.788 4.740 -1.115 0.000 0.250 72 N C -0.676 174.608 175.510 -0.377 0.000 1.112 72 N CA 1.912 54.462 53.050 -0.832 0.000 0.733 72 N CB -1.954 36.323 38.487 -0.350 0.000 1.097 72 N HN 0.341 7.210 8.380 -2.422 0.057 0.558 73 R N -4.129 116.166 120.500 -0.341 0.000 2.373 73 R HA -0.034 4.234 4.340 -0.120 0.000 0.221 73 R C -1.192 175.059 176.300 -0.081 0.000 0.893 73 R CA 0.269 56.279 56.100 -0.151 0.000 1.049 73 R CB 1.531 31.760 30.300 -0.117 0.000 1.119 73 R HN -0.381 7.564 8.270 -0.487 0.033 0.535 74 E N -1.495 118.687 120.200 -0.029 0.000 2.227 74 E HA 0.805 5.355 4.350 -0.056 -0.233 0.268 74 E C -0.353 176.301 176.600 0.089 0.000 0.990 74 E CA -1.064 55.351 56.400 0.024 0.000 0.856 74 E CB 2.153 31.886 29.700 0.055 0.000 1.159 74 E HN -0.516 7.794 8.360 -0.083 0.000 0.401 75 T N 2.862 117.419 114.554 0.004 0.000 3.071 75 T HA 0.271 4.639 4.350 0.030 0.000 0.311 75 T C -1.218 173.487 174.700 0.009 0.000 1.042 75 T CA -0.357 61.748 62.100 0.009 0.000 1.028 75 T CB 2.595 71.458 68.868 -0.008 0.000 1.068 75 T HN 0.026 8.226 8.240 -0.066 0.000 0.451 76 I N 4.700 125.261 120.570 -0.016 0.000 3.079 76 I HA 0.473 4.831 4.170 0.064 -0.149 0.295 76 I C -0.315 175.833 176.117 0.051 0.000 1.094 76 I CA -0.256 61.082 61.300 0.063 0.000 1.295 76 I CB 0.766 38.847 38.000 0.135 0.000 1.443 76 I HN 0.284 8.472 8.210 -0.037 0.000 0.607 77 Y N 0.899 121.158 120.300 -0.067 0.000 2.605 77 Y HA 0.350 4.840 4.550 -0.099 0.000 0.343 77 Y C -1.395 174.487 175.900 -0.031 0.000 1.036 77 Y CA -2.121 55.929 58.100 -0.084 0.000 1.065 77 Y CB 2.209 40.612 38.460 -0.094 0.000 1.288 77 Y HN -0.155 8.272 8.280 0.245 0.000 0.481 78 P HA -0.038 4.653 4.420 0.452 0.000 0.239 78 P C -0.972 176.460 177.300 0.220 0.000 1.184 78 P CA 1.307 64.560 63.100 0.255 0.000 0.760 78 P CB -0.022 31.767 31.700 0.150 0.000 0.884 79 N N -2.628 116.095 118.700 0.037 0.000 2.200 79 N HA -0.081 4.679 4.740 0.034 0.000 0.224 79 N C -0.830 174.484 175.510 -0.327 0.000 1.179 79 N CA -0.856 52.160 53.050 -0.055 0.000 0.877 79 N CB 0.113 38.606 38.487 0.011 0.000 1.072 79 N HN -0.494 7.826 8.380 0.083 0.111 0.519 80 A N -3.743 118.540 122.820 -0.894 0.000 2.969 80 A HA -0.327 2.972 4.320 -1.703 0.000 0.252 80 A C -1.979 175.578 177.584 -0.045 0.000 1.377 80 A CA 1.312 52.764 52.037 -0.975 0.000 0.859 80 A CB -2.044 16.559 19.000 -0.663 0.000 1.077 80 A HN -0.371 7.124 8.150 -0.981 0.066 0.671 81 S N -2.466 113.263 115.700 0.048 0.000 2.638 81 S HA 0.242 5.008 4.470 0.360 -0.079 0.298 81 S C -1.841 172.751 174.600 -0.012 0.000 1.111 81 S CA -0.856 57.407 58.200 0.104 0.000 1.027 81 S CB 2.659 65.739 63.200 -0.201 0.000 1.064 81 S HN -0.934 7.321 8.310 -0.043 0.029 0.525 82 L N 1.890 122.838 121.223 -0.458 0.000 2.409 82 L HA 0.630 4.980 4.340 -0.337 -0.212 0.272 82 L C -2.454 174.095 176.870 -0.535 0.000 0.980 82 L CA -0.726 53.695 54.840 -0.697 0.000 0.826 82 L CB 4.330 45.382 42.059 -1.679 0.000 1.268 82 L HN -0.263 7.688 8.230 -0.464 0.000 0.407 83 L N 7.198 128.253 121.223 -0.281 0.000 2.257 83 L HA 0.493 4.755 4.340 -0.358 -0.137 0.290 83 L C -2.274 174.454 176.870 -0.237 0.000 1.044 83 L CA -1.073 53.618 54.840 -0.248 0.000 0.810 83 L CB 2.057 44.091 42.059 -0.041 0.000 1.193 83 L HN 0.963 9.022 8.230 -0.103 0.109 0.425 84 M N 8.481 127.893 119.600 -0.313 0.000 2.061 84 M HA 0.294 4.670 4.480 -0.174 0.000 0.346 84 M C -1.522 174.675 176.300 -0.172 0.000 1.112 84 M CA -0.570 54.590 55.300 -0.235 0.000 1.021 84 M CB 1.317 33.761 32.600 -0.260 0.000 1.530 84 M HN 0.990 8.928 8.290 -0.406 0.108 0.437 85 R N 4.870 125.305 120.500 -0.108 0.000 2.573 85 R HA 0.217 4.498 4.340 -0.097 0.000 0.272 85 R C -0.621 175.647 176.300 -0.054 0.000 1.009 85 R CA -0.424 55.627 56.100 -0.082 0.000 1.059 85 R CB 1.600 31.860 30.300 -0.067 0.000 1.112 85 R HN -0.183 8.030 8.270 -0.095 0.000 0.517 86 N N -0.823 117.849 118.700 -0.046 0.000 2.698 86 N HA -0.343 4.439 4.740 -0.030 -0.059 0.258 86 N C -0.127 175.379 175.510 -0.006 0.000 0.978 86 N CA 1.219 54.252 53.050 -0.029 0.000 0.777 86 N CB -1.572 36.897 38.487 -0.031 0.000 0.907 86 N HN 0.537 8.885 8.380 -0.054 0.000 0.543 87 V N -5.655 114.267 119.914 0.014 0.000 3.625 87 V HA 0.091 4.434 4.120 0.097 -0.165 0.302 87 V C 0.225 176.352 176.094 0.055 0.000 1.112 87 V CA 0.433 62.782 62.300 0.082 0.000 1.173 87 V CB 0.586 32.526 31.823 0.195 0.000 1.096 87 V HN -0.007 8.180 8.190 -0.008 -0.003 0.486 88 T N -6.287 108.306 114.554 0.066 0.000 2.868 88 T HA 0.469 4.829 4.350 0.016 0.000 0.306 88 T C 0.315 175.025 174.700 0.016 0.000 1.224 88 T CA -1.988 60.130 62.100 0.029 0.000 1.012 88 T CB 3.144 72.025 68.868 0.021 0.000 1.221 88 T HN -0.667 7.768 8.240 0.099 -0.135 0.499 89 R N 0.132 120.635 120.500 0.004 0.000 2.170 89 R HA -0.376 3.960 4.340 -0.006 0.000 0.242 89 R C 0.205 176.497 176.300 -0.013 0.000 1.145 89 R CA 2.499 58.597 56.100 -0.004 0.000 0.984 89 R CB -0.591 29.711 30.300 0.003 0.000 0.869 89 R HN 0.023 8.464 8.270 0.003 -0.169 0.455 90 N N -2.493 116.204 118.700 -0.004 0.000 2.171 90 N HA -0.157 4.575 4.740 -0.013 0.000 0.184 90 N C 0.278 175.783 175.510 -0.010 0.000 1.021 90 N CA 1.983 55.029 53.050 -0.006 0.000 0.854 90 N CB -0.295 38.194 38.487 0.003 0.000 0.994 90 N HN -0.104 8.240 8.380 0.003 0.038 0.426 91 D N -2.632 117.778 120.400 0.016 0.000 2.172 91 D HA -0.264 4.452 4.640 0.127 0.000 0.196 91 D C 0.259 176.542 176.300 -0.028 0.000 0.999 91 D CA 2.184 56.224 54.000 0.066 0.000 0.856 91 D CB 0.050 40.916 40.800 0.111 0.000 0.934 91 D HN -0.691 7.603 8.370 0.024 0.090 0.453 92 T N -0.819 113.652 114.554 -0.140 0.000 2.891 92 T HA -0.391 3.742 4.350 -0.361 0.000 0.296 92 T C 0.027 174.658 174.700 -0.115 0.000 1.025 92 T CA 2.897 64.882 62.100 -0.193 0.000 1.149 92 T CB -0.214 68.579 68.868 -0.124 0.000 1.007 92 T HN -0.829 7.331 8.240 -0.107 0.016 0.528 93 G N 7.453 116.188 108.800 -0.107 0.000 2.070 93 G HA2 -0.030 3.892 3.960 -0.064 0.000 0.076 93 G HA3 -0.030 3.855 3.960 -0.125 0.000 0.076 93 G C -2.566 172.299 174.900 -0.058 0.000 0.735 93 G CA 0.240 45.286 45.100 -0.090 0.000 1.158 93 G HN -0.195 8.020 8.290 -0.125 0.000 0.393 94 S N 0.516 116.136 115.700 -0.132 0.000 2.536 94 S HA 0.349 4.871 4.470 0.086 0.000 0.271 94 S C -2.087 172.417 174.600 -0.160 0.000 1.134 94 S CA -0.549 57.627 58.200 -0.040 0.000 0.897 94 S CB 3.060 66.244 63.200 -0.027 0.000 1.094 94 S HN -0.154 7.994 8.310 -0.271 0.000 0.473 95 Y N 1.514 121.915 120.300 0.169 0.000 2.488 95 Y HA 0.220 5.084 4.550 0.272 -0.151 0.330 95 Y C -0.445 175.647 175.900 0.320 0.000 1.013 95 Y CA -1.012 57.263 58.100 0.292 0.000 1.304 95 Y CB 2.288 40.974 38.460 0.377 0.000 1.098 95 Y HN 0.556 9.037 8.280 0.334 0.000 0.498 96 T N 6.211 120.966 114.554 0.337 0.000 2.884 96 T HA 0.022 4.572 4.350 0.134 -0.120 0.298 96 T C -2.179 172.628 174.700 0.178 0.000 0.998 96 T CA 1.263 63.487 62.100 0.207 0.000 1.124 96 T CB 0.783 69.718 68.868 0.112 0.000 0.931 96 T HN 0.167 8.573 8.240 0.276 0.000 0.531 97 L N 6.306 127.439 121.223 -0.150 0.000 2.406 97 L HA 0.662 4.835 4.340 -0.526 -0.149 0.270 97 L C -2.418 174.275 176.870 -0.296 0.000 0.982 97 L CA -1.392 53.090 54.840 -0.597 0.000 0.843 97 L CB 2.311 43.390 42.059 -1.634 0.000 1.225 97 L HN 0.330 8.386 8.230 -0.115 0.105 0.412 98 Q N 6.944 126.695 119.800 -0.083 0.000 2.245 98 Q HA 0.303 4.746 4.340 -0.044 -0.130 0.256 98 Q C -2.258 173.744 176.000 0.003 0.000 0.942 98 Q CA -1.448 54.355 55.803 -0.001 0.000 0.896 98 Q CB 3.318 32.122 28.738 0.110 0.000 1.272 98 Q HN 0.739 9.035 8.270 0.044 0.000 0.442 99 V N 5.605 125.530 119.914 0.018 0.000 2.407 99 V HA 0.226 4.423 4.120 0.129 0.000 0.291 99 V C -0.797 175.319 176.094 0.037 0.000 1.018 99 V CA -1.204 61.143 62.300 0.077 0.000 0.842 99 V CB 1.029 32.922 31.823 0.117 0.000 0.996 99 V HN -0.238 7.952 8.190 -0.000 0.000 0.426 100 I N 9.373 129.948 120.570 0.009 0.000 2.428 100 I HA 0.305 4.658 4.170 -0.006 -0.187 0.289 100 I C -0.662 175.435 176.117 -0.034 0.000 1.019 100 I CA -0.941 60.349 61.300 -0.018 0.000 1.351 100 I CB 0.751 38.729 38.000 -0.036 0.000 1.412 100 I HN 0.525 8.737 8.210 0.003 0.000 0.513 101 K N 4.442 124.828 120.400 -0.023 0.000 2.221 101 K HA 0.643 5.199 4.320 -0.029 -0.254 0.243 101 K C 1.038 177.618 176.600 -0.032 0.000 0.968 101 K CA -2.214 54.059 56.287 -0.023 0.000 0.846 101 K CB 2.396 34.893 32.500 -0.006 0.000 1.141 101 K HN 0.577 8.696 8.250 -0.017 0.121 0.434 102 L N -0.654 120.549 121.223 -0.033 0.000 2.450 102 L HA -0.317 3.997 4.340 -0.043 0.000 0.225 102 L C 0.618 177.474 176.870 -0.024 0.000 1.145 102 L CA 2.228 57.048 54.840 -0.033 0.000 0.801 102 L CB -1.164 40.877 42.059 -0.029 0.000 0.924 102 L HN -0.032 8.180 8.230 -0.030 0.000 0.447 103 N N -3.294 115.395 118.700 -0.017 0.000 2.421 103 N HA -0.097 4.635 4.740 -0.013 0.000 0.201 103 N C 0.737 176.238 175.510 -0.014 0.000 1.198 103 N CA -0.122 52.920 53.050 -0.013 0.000 0.838 103 N CB 0.065 38.548 38.487 -0.008 0.000 1.011 103 N HN -0.388 7.904 8.380 -0.016 0.079 0.463 104 L N -4.650 116.562 121.223 -0.019 0.000 4.040 104 L HA -0.397 3.930 4.340 -0.022 0.000 0.410 104 L C -0.713 176.148 176.870 -0.015 0.000 1.187 104 L CA 1.383 56.212 54.840 -0.018 0.000 0.956 104 L CB -2.863 39.187 42.059 -0.016 0.000 2.022 104 L HN -0.262 7.826 8.230 -0.023 0.127 0.897 105 M N -2.583 117.009 119.600 -0.013 0.000 2.821 105 M HA 0.290 4.764 4.480 -0.010 0.000 0.304 105 M C -1.511 174.784 176.300 -0.008 0.000 1.233 105 M CA -0.977 54.317 55.300 -0.010 0.000 0.851 105 M CB 3.761 36.356 32.600 -0.007 0.000 1.723 105 M HN -0.861 7.383 8.290 -0.015 0.037 0.493 106 S N -1.886 113.811 115.700 -0.006 0.000 2.547 106 S HA 0.544 5.249 4.470 0.002 -0.235 0.270 106 S C -1.531 173.065 174.600 -0.005 0.000 1.150 106 S CA -1.706 56.492 58.200 -0.002 0.000 0.850 106 S CB 3.286 66.486 63.200 0.000 0.000 1.118 106 S HN -0.210 8.095 8.310 -0.007 0.000 0.461 107 E N 0.530 120.727 120.200 -0.004 0.000 2.396 107 E HA 0.358 4.701 4.350 -0.012 0.000 0.251 107 E C -1.378 175.207 176.600 -0.025 0.000 0.949 107 E CA -1.714 54.679 56.400 -0.012 0.000 0.834 107 E CB 2.139 31.836 29.700 -0.006 0.000 1.309 107 E HN 0.050 8.412 8.360 0.003 0.000 0.405 108 E N -0.998 119.184 120.200 -0.031 0.000 2.308 108 E HA 0.150 4.468 4.350 -0.053 0.000 0.275 108 E C -1.382 175.194 176.600 -0.040 0.000 0.890 108 E CA -0.398 55.976 56.400 -0.043 0.000 0.754 108 E CB 2.594 32.267 29.700 -0.044 0.000 1.207 108 E HN 0.263 8.609 8.360 -0.024 0.000 0.426 109 V N 3.448 123.330 119.914 -0.053 0.000 2.671 109 V HA 0.394 4.506 4.120 -0.014 0.000 0.292 109 V C -2.088 173.996 176.094 -0.017 0.000 1.115 109 V CA -1.057 61.221 62.300 -0.037 0.000 0.918 109 V CB 2.843 34.633 31.823 -0.055 0.000 1.036 109 V HN 0.132 8.281 8.190 -0.068 0.000 0.445 110 T N 9.486 124.058 114.554 0.029 0.000 2.776 110 T HA 0.071 4.591 4.350 0.105 -0.108 0.292 110 T C -0.765 174.016 174.700 0.134 0.000 0.921 110 T CA 0.264 62.415 62.100 0.085 0.000 1.038 110 T CB -0.343 68.568 68.868 0.071 0.000 0.910 110 T HN 0.328 8.582 8.240 0.023 0.000 0.536 111 G N 6.631 115.563 108.800 0.220 0.000 2.671 111 G HA2 0.226 4.309 3.960 0.205 0.000 0.318 111 G HA3 0.226 4.355 3.960 0.283 0.000 0.318 111 G C -1.997 173.151 174.900 0.413 0.000 1.250 111 G CA -0.398 44.870 45.100 0.279 0.000 1.028 111 G HN 0.033 8.471 8.290 0.247 0.000 0.501 112 Q N 3.224 123.232 119.800 0.347 0.000 3.022 112 Q HA 0.249 4.904 4.340 0.525 0.000 0.313 112 Q C -2.325 173.909 176.000 0.391 0.000 1.018 112 Q CA -2.113 53.947 55.803 0.428 0.000 0.799 112 Q CB 1.907 30.881 28.738 0.394 0.000 1.498 112 Q HN -0.219 8.207 8.270 0.260 0.000 0.494 113 F N -6.179 113.846 119.950 0.126 0.000 2.824 113 F HA 0.416 4.985 4.527 0.071 0.000 0.330 113 F C -1.805 174.051 175.800 0.093 0.000 1.175 113 F CA -1.758 56.286 58.000 0.073 0.000 0.974 113 F CB 2.054 41.060 39.000 0.011 0.000 1.430 113 F HN -0.164 8.123 8.300 -0.022 0.000 0.507 114 S N -0.831 114.961 115.700 0.154 0.000 2.500 114 S HA 0.319 4.727 4.470 -0.103 0.000 0.301 114 S C -1.805 172.898 174.600 0.172 0.000 1.092 114 S CA -0.426 57.806 58.200 0.053 0.000 1.030 114 S CB 2.227 65.489 63.200 0.103 0.000 1.031 114 S HN -0.248 8.288 8.310 0.377 0.000 0.483 115 V N 4.180 124.132 119.914 0.065 0.000 2.409 115 V HA 0.681 5.073 4.120 0.105 -0.209 0.291 115 V C -0.209 175.931 176.094 0.076 0.000 1.020 115 V CA -1.422 60.924 62.300 0.077 0.000 0.848 115 V CB 1.239 33.087 31.823 0.041 0.000 0.990 115 V HN -0.103 8.072 8.190 -0.024 0.000 0.430 116 H N 6.252 125.351 119.070 0.048 0.000 2.492 116 H HA 0.527 5.096 4.556 0.021 0.000 0.345 116 H C -2.040 173.304 175.328 0.027 0.000 1.136 116 H CA -3.446 52.620 56.048 0.030 0.000 1.202 116 H CB 0.899 30.678 29.762 0.028 0.000 1.524 116 H HN 0.549 8.587 8.280 -0.403 0.000 0.506 117 P HA -0.063 4.348 4.420 -0.015 0.000 0.264 117 P C -0.414 176.922 177.300 0.059 0.000 1.537 117 P CA 0.011 63.128 63.100 0.028 0.000 1.189 117 P CB -0.715 31.007 31.700 0.037 0.000 1.687 118 E N 6.341 126.554 120.200 0.022 0.000 2.110 118 E HA 0.063 4.487 4.350 0.125 0.000 0.300 118 E C -1.171 175.447 176.600 0.030 0.000 1.278 118 E CA -0.953 55.486 56.400 0.066 0.000 1.365 118 E CB -1.265 28.465 29.700 0.050 0.000 1.283 118 E HN -0.047 8.272 8.360 -0.068 0.000 0.490 119 T N 0.765 115.337 114.554 0.030 0.000 2.900 119 T HA 0.391 4.749 4.350 0.014 0.000 0.295 119 T C -1.851 172.861 174.700 0.020 0.000 1.044 119 T CA -3.003 59.108 62.100 0.017 0.000 0.995 119 T CB 0.736 69.609 68.868 0.009 0.000 1.072 119 T HN -0.520 7.682 8.240 0.040 0.062 0.473 120 P HA 0.249 4.678 4.420 0.015 0.000 0.272 120 P C -1.780 175.526 177.300 0.011 0.000 1.240 120 P CA -0.462 62.645 63.100 0.013 0.000 0.791 120 P CB 0.948 32.654 31.700 0.010 0.000 0.978 121 K N 1.234 121.640 120.400 0.010 0.000 2.562 121 K HA 0.272 4.597 4.320 0.008 0.000 0.206 121 K C -1.956 174.647 176.600 0.007 0.000 1.033 121 K CA -2.038 54.254 56.287 0.009 0.000 1.029 121 K CB 0.289 32.795 32.500 0.010 0.000 1.393 121 K HN 0.273 8.529 8.250 0.010 0.000 0.539 122 P HA 0.100 4.522 4.420 0.004 0.000 0.264 122 P C -1.025 176.278 177.300 0.004 0.000 1.537 122 P CA -0.273 62.829 63.100 0.004 0.000 1.189 122 P CB -0.607 31.095 31.700 0.003 0.000 1.687 123 S N 2.599 118.301 115.700 0.004 0.000 2.498 123 S HA 0.204 4.676 4.470 0.003 0.000 0.317 123 S C 0.395 174.996 174.600 0.003 0.000 1.090 123 S CA -1.433 56.769 58.200 0.003 0.000 1.089 123 S CB 1.813 65.015 63.200 0.004 0.000 0.997 123 S HN -0.234 8.078 8.310 0.004 0.000 0.470 124 I N 6.638 127.210 120.570 0.002 0.000 2.286 124 I HA -0.130 4.042 4.170 0.002 0.000 0.245 124 I C 1.006 177.124 176.117 0.002 0.000 1.104 124 I CA 1.425 62.726 61.300 0.002 0.000 1.397 124 I CB 0.542 38.543 38.000 0.002 0.000 1.072 124 I HN 0.532 8.743 8.210 0.002 0.000 0.417 125 S N -0.757 114.944 115.700 0.002 0.000 2.345 125 S HA -0.118 4.353 4.470 0.002 0.000 0.220 125 S C 0.574 175.175 174.600 0.002 0.000 1.031 125 S CA 0.849 59.050 58.200 0.002 0.000 0.996 125 S CB 0.519 63.720 63.200 0.002 0.000 0.882 125 S HN 0.259 8.570 8.310 0.002 0.000 0.445 126 G N 0.284 109.086 108.800 0.002 0.000 1.819 126 G HA2 -0.202 3.759 3.960 0.003 0.000 0.217 126 G HA3 -0.202 3.759 3.960 0.002 0.000 0.217 126 G C -2.807 172.095 174.900 0.003 0.000 1.982 126 G CA -0.514 44.588 45.100 0.003 0.000 1.468 126 G HN -0.623 7.669 8.290 0.003 0.000 0.474 127 P HA 0.183 4.605 4.420 0.003 0.000 0.270 127 P C -1.390 175.912 177.300 0.003 0.000 1.242 127 P CA 0.282 63.384 63.100 0.003 0.000 0.768 127 P CB 0.108 31.809 31.700 0.002 0.000 0.820 128 S N 2.423 118.125 115.700 0.003 0.000 2.709 128 S HA 0.175 4.647 4.470 0.003 0.000 0.302 128 S C 0.235 174.837 174.600 0.003 0.000 1.127 128 S CA -1.247 56.955 58.200 0.003 0.000 0.905 128 S CB 1.604 64.806 63.200 0.004 0.000 1.151 128 S HN -0.041 8.271 8.310 0.004 0.000 0.510 129 S N 0.728 116.430 115.700 0.003 0.000 2.336 129 S HA 0.060 4.532 4.470 0.003 0.000 0.216 129 S C 0.093 174.696 174.600 0.004 0.000 1.032 129 S CA 0.489 58.691 58.200 0.003 0.000 0.973 129 S CB 0.355 63.557 63.200 0.003 0.000 0.888 129 S HN 0.264 8.576 8.310 0.003 0.000 0.455 130 G N 0.000 108.803 108.800 0.005 0.000 5.446 130 G HA2 0.000 nan 3.960 nan 0.000 0.244 130 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 130 G CA 0.000 45.103 45.100 0.006 0.000 0.502 130 G HN 0.000 8.292 8.290 0.004 0.000 0.925