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 2i50_1_A DATA FIRST_RESID 5 DATA SEQUENCE PVCRHIRKGL EQGNLKKALV NVEWNICQDC KTDNKVKDKA EEETEEKPSV DATA SEQUENCE WLCLKCGHQG CGRNSQEQHA LKHYLTPRSE PHCLVLSLDN WSVWCYVCDN DATA SEQUENCE EVQYCSSNQL GQVVDYVRKQ AS 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 5 P HA 0.000 4.409 4.420 -0.019 0.000 0.216 5 P C 0.000 177.287 177.300 -0.022 0.000 1.155 5 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 5 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 6 V N -0.301 119.597 119.914 -0.028 0.000 3.221 6 V HA 0.127 4.236 4.120 -0.017 0.000 0.299 6 V C -2.417 173.653 176.094 -0.040 0.000 1.594 6 V CA -0.192 62.096 62.300 -0.021 0.000 1.036 6 V CB 1.997 33.817 31.823 -0.005 0.000 1.107 6 V HN -0.655 7.513 8.190 -0.036 0.000 0.476 7 C N 1.889 121.172 119.300 -0.028 0.000 2.463 7 C HA 0.337 4.739 4.460 -0.097 0.000 0.380 7 C C 0.169 175.111 174.990 -0.081 0.000 1.264 7 C CA -0.181 58.806 59.018 -0.052 0.000 2.161 7 C CB -0.413 27.337 27.740 0.015 0.000 2.515 7 C HN 0.670 8.900 8.230 -0.001 0.000 0.565 8 R N 3.113 123.490 120.500 -0.205 0.000 2.509 8 R HA 0.298 4.588 4.340 -0.083 0.000 0.300 8 R C -0.180 176.025 176.300 -0.158 0.000 0.985 8 R CA -0.052 55.944 56.100 -0.173 0.000 1.092 8 R CB -0.236 29.956 30.300 -0.181 0.000 1.237 8 R HN 0.564 8.620 8.270 -0.357 0.000 0.546 9 H N 0.117 119.195 119.070 0.014 0.000 2.519 9 H HA 0.042 4.615 4.556 0.029 0.000 0.289 9 H C 0.692 176.037 175.328 0.028 0.000 1.040 9 H CA -0.007 56.056 56.048 0.025 0.000 1.165 9 H CB -0.279 29.500 29.762 0.029 0.000 1.462 9 H HN -0.617 7.548 8.280 -0.076 0.069 0.555 10 I N -0.350 120.282 120.570 0.103 0.000 2.099 10 I HA -0.513 3.709 4.170 0.088 0.000 0.239 10 I C 1.744 177.902 176.117 0.068 0.000 1.066 10 I CA 3.211 64.556 61.300 0.076 0.000 1.324 10 I CB -0.659 37.368 38.000 0.046 0.000 1.037 10 I HN -0.123 8.001 8.210 0.055 0.119 0.401 11 R N -2.578 117.956 120.500 0.056 0.000 2.148 11 R HA -0.278 4.222 4.340 0.032 -0.141 0.227 11 R C 2.588 178.918 176.300 0.049 0.000 1.103 11 R CA 3.241 59.367 56.100 0.042 0.000 0.983 11 R CB -0.270 30.050 30.300 0.033 0.000 0.874 11 R HN 0.196 8.497 8.270 0.051 0.000 0.451 12 K N -2.217 118.231 120.400 0.080 0.000 2.211 12 K HA -0.146 4.216 4.320 0.069 0.000 0.203 12 K C 1.343 177.982 176.600 0.066 0.000 1.050 12 K CA 2.579 58.919 56.287 0.089 0.000 0.945 12 K CB -0.375 32.213 32.500 0.146 0.000 0.732 12 K HN 0.013 8.207 8.250 0.100 0.115 0.451 13 G N -5.057 103.788 108.800 0.075 0.000 3.228 13 G HA2 0.267 4.256 3.960 0.048 0.000 0.245 13 G HA3 0.267 4.288 3.960 0.102 0.000 0.245 13 G C -1.242 173.685 174.900 0.046 0.000 1.051 13 G CA -0.401 44.740 45.100 0.067 0.000 0.809 13 G HN -0.412 7.783 8.290 0.092 0.151 0.531 14 L N -0.114 121.129 121.223 0.034 0.000 2.406 14 L HA 0.508 5.058 4.340 0.047 -0.181 0.272 14 L C -2.440 174.439 176.870 0.016 0.000 0.980 14 L CA -0.710 54.151 54.840 0.036 0.000 0.831 14 L CB 2.693 44.779 42.059 0.045 0.000 1.253 14 L HN -0.466 7.666 8.230 0.037 0.121 0.406 15 E N 5.030 125.238 120.200 0.013 0.000 2.437 15 E HA 0.383 4.738 4.350 0.007 0.000 0.238 15 E C -0.198 176.417 176.600 0.024 0.000 0.969 15 E CA -1.812 54.593 56.400 0.009 0.000 0.759 15 E CB 1.727 31.422 29.700 -0.007 0.000 1.283 15 E HN -0.189 8.186 8.360 0.025 0.000 0.416 16 Q N 6.059 125.864 119.800 0.008 0.000 2.152 16 Q HA -0.422 3.925 4.340 0.010 0.000 0.206 16 Q C 1.961 177.952 176.000 -0.015 0.000 0.985 16 Q CA 3.405 59.199 55.803 -0.016 0.000 0.863 16 Q CB 0.087 28.784 28.738 -0.069 0.000 0.904 16 Q HN 0.548 8.819 8.270 0.002 0.000 0.422 17 G N -2.060 106.737 108.800 -0.006 0.000 2.459 17 G HA2 -0.337 3.615 3.960 -0.014 0.000 0.217 17 G HA3 -0.337 3.627 3.960 0.005 0.000 0.217 17 G C 0.414 175.332 174.900 0.029 0.000 1.183 17 G CA 1.647 46.749 45.100 0.002 0.000 0.776 17 G HN -0.355 8.113 8.290 -0.004 -0.180 0.552 18 N N 0.639 119.365 118.700 0.043 0.000 2.457 18 N HA -0.149 4.625 4.740 0.057 0.000 0.180 18 N C 2.184 177.746 175.510 0.088 0.000 1.050 18 N CA 1.853 54.941 53.050 0.062 0.000 0.906 18 N CB 0.027 38.555 38.487 0.067 0.000 0.968 18 N HN -0.100 8.665 8.380 0.037 -0.363 0.445 19 L N 0.678 121.965 121.223 0.106 0.000 2.017 19 L HA -0.336 4.106 4.340 0.169 0.000 0.208 19 L C 1.836 178.842 176.870 0.226 0.000 1.073 19 L CA 3.681 58.628 54.840 0.179 0.000 0.745 19 L CB -0.648 41.549 42.059 0.229 0.000 0.894 19 L HN -0.377 7.759 8.230 0.081 0.142 0.432 20 K N -1.791 118.721 120.400 0.187 0.000 2.063 20 K HA -0.223 4.344 4.320 0.411 0.000 0.208 20 K C 2.852 179.548 176.600 0.161 0.000 1.048 20 K CA 2.573 58.991 56.287 0.217 0.000 0.928 20 K CB -0.642 31.907 32.500 0.083 0.000 0.713 20 K HN -0.421 7.892 8.250 0.105 0.000 0.442 21 K N -3.280 117.182 120.400 0.103 0.000 2.217 21 K HA -0.168 4.192 4.320 0.068 0.000 0.202 21 K C 1.627 178.262 176.600 0.059 0.000 1.051 21 K CA 2.254 58.584 56.287 0.071 0.000 0.952 21 K CB -0.188 32.345 32.500 0.054 0.000 0.736 21 K HN -0.601 7.590 8.250 0.095 0.115 0.453 22 A N -1.215 121.645 122.820 0.067 0.000 1.898 22 A HA -0.035 4.287 4.320 0.004 0.000 0.214 22 A C 1.184 178.754 177.584 -0.023 0.000 1.183 22 A CA 2.347 54.397 52.037 0.022 0.000 0.622 22 A CB -0.128 18.893 19.000 0.035 0.000 0.824 22 A HN -0.677 7.385 8.150 0.096 0.145 0.444 23 L N -4.331 116.922 121.223 0.050 0.000 2.554 23 L HA -0.116 4.130 4.340 -0.157 0.000 0.226 23 L C 1.814 178.727 176.870 0.072 0.000 1.137 23 L CA 0.565 55.431 54.840 0.044 0.000 0.863 23 L CB -0.564 41.641 42.059 0.242 0.000 0.985 23 L HN -0.411 7.893 8.230 0.124 0.000 0.451 24 V N 0.790 120.745 119.914 0.069 0.000 2.219 24 V HA -0.436 3.744 4.120 0.099 0.000 0.248 24 V C 1.149 177.264 176.094 0.035 0.000 1.053 24 V CA 3.475 65.815 62.300 0.067 0.000 1.009 24 V CB 0.122 31.978 31.823 0.055 0.000 0.636 24 V HN -0.725 7.443 8.190 0.071 0.065 0.445 25 N N -3.195 115.499 118.700 -0.010 0.000 2.351 25 N HA 0.064 4.802 4.740 -0.004 0.000 0.254 25 N C -0.999 174.455 175.510 -0.093 0.000 1.241 25 N CA -0.262 52.771 53.050 -0.028 0.000 0.883 25 N CB 0.249 38.726 38.487 -0.017 0.000 1.202 25 N HN -0.120 8.248 8.380 -0.020 0.000 0.512 26 V N 0.654 120.464 119.914 -0.173 0.000 3.237 26 V HA -0.218 3.739 4.120 -0.271 0.000 0.305 26 V C -1.175 174.688 176.094 -0.385 0.000 1.096 26 V CA 0.080 62.174 62.300 -0.344 0.000 1.130 26 V CB 0.982 32.453 31.823 -0.588 0.000 1.048 26 V HN -0.636 7.284 8.190 -0.139 0.187 0.484 27 E N 3.431 123.387 120.200 -0.407 0.000 2.216 27 E HA 0.037 4.291 4.350 -0.158 0.000 0.279 27 E C -1.609 174.750 176.600 -0.401 0.000 0.997 27 E CA -1.253 54.979 56.400 -0.279 0.000 0.817 27 E CB 0.646 30.247 29.700 -0.165 0.000 1.096 27 E HN 0.098 8.212 8.360 -0.410 0.000 0.393 28 W N 3.195 124.476 121.300 -0.032 0.000 2.478 28 W HA 0.001 4.632 4.660 -0.048 0.000 0.318 28 W C -0.359 176.129 176.519 -0.052 0.000 1.062 28 W CA -0.440 56.882 57.345 -0.038 0.000 1.210 28 W CB 1.414 30.864 29.460 -0.017 0.000 1.325 28 W HN -0.035 8.209 8.180 0.107 0.000 0.496 29 N N 0.982 119.873 118.700 0.318 0.000 2.776 29 N HA -0.467 4.366 4.740 0.080 -0.044 0.250 29 N C -1.906 173.628 175.510 0.040 0.000 1.112 29 N CA 1.429 54.546 53.050 0.111 0.000 0.733 29 N CB -0.808 37.712 38.487 0.056 0.000 1.097 29 N HN 0.402 9.251 8.380 0.522 -0.156 0.558 30 I N -1.118 119.459 120.570 0.012 0.000 2.466 30 I HA 0.047 4.209 4.170 -0.013 0.000 0.279 30 I C -1.169 174.901 176.117 -0.078 0.000 1.033 30 I CA -1.775 59.506 61.300 -0.031 0.000 1.123 30 I CB 1.127 39.100 38.000 -0.044 0.000 1.237 30 I HN -0.466 7.888 8.210 0.014 -0.136 0.460 31 C N 8.687 127.957 119.300 -0.049 0.000 2.665 31 C HA -0.108 4.294 4.460 -0.141 -0.026 0.397 31 C C 1.340 176.247 174.990 -0.139 0.000 1.395 31 C CA 0.498 59.466 59.018 -0.083 0.000 1.462 31 C CB -1.738 26.020 27.740 0.030 0.000 2.323 31 C HN 0.904 9.126 8.230 -0.013 0.000 0.617 32 Q N 9.126 128.779 119.800 -0.245 0.000 2.226 32 Q HA -0.410 3.831 4.340 -0.164 0.000 0.204 32 Q C 1.413 177.279 176.000 -0.223 0.000 0.975 32 Q CA 2.886 58.550 55.803 -0.233 0.000 0.866 32 Q CB -0.420 28.153 28.738 -0.274 0.000 0.915 32 Q HN 0.210 8.297 8.270 -0.305 0.000 0.440 33 D N -0.375 119.837 120.400 -0.313 0.000 2.312 33 D HA -0.031 4.489 4.640 -0.200 0.000 0.211 33 D C 1.386 177.449 176.300 -0.394 0.000 0.964 33 D CA 2.545 56.348 54.000 -0.328 0.000 0.877 33 D CB 0.173 40.768 40.800 -0.341 0.000 0.924 33 D HN -0.483 7.611 8.370 -0.413 0.028 0.515 34 C N -1.760 117.452 119.300 -0.148 0.000 2.457 34 C HA -0.252 4.361 4.460 0.256 0.000 0.278 34 C C 1.747 176.741 174.990 0.007 0.000 1.309 34 C CA 2.664 61.720 59.018 0.063 0.000 1.735 34 C CB -1.035 26.773 27.740 0.113 0.000 1.992 34 C HN -0.162 7.845 8.230 -0.102 0.162 0.493 35 K N -1.249 119.126 120.400 -0.041 0.000 2.186 35 K HA -0.105 4.206 4.320 -0.015 0.000 0.202 35 K C 1.615 178.192 176.600 -0.038 0.000 1.052 35 K CA 1.887 58.153 56.287 -0.035 0.000 0.965 35 K CB -0.334 32.135 32.500 -0.052 0.000 0.746 35 K HN -0.541 7.522 8.250 -0.074 0.142 0.457 36 T N -6.854 107.664 114.554 -0.060 0.000 3.194 36 T HA -0.066 4.262 4.350 -0.037 0.000 0.251 36 T C -0.177 174.502 174.700 -0.034 0.000 1.132 36 T CA -0.001 62.071 62.100 -0.047 0.000 1.028 36 T CB 0.082 68.919 68.868 -0.051 0.000 0.976 36 T HN -0.264 7.923 8.240 -0.089 0.000 0.535 37 D N 2.294 122.679 120.400 -0.025 0.000 2.619 37 D HA 0.051 4.689 4.640 -0.002 0.000 0.224 37 D C -0.331 175.976 176.300 0.011 0.000 1.133 37 D CA -1.241 52.761 54.000 0.003 0.000 1.017 37 D CB -0.840 39.987 40.800 0.045 0.000 1.077 37 D HN -0.710 7.436 8.370 -0.027 0.208 0.503 38 N N 2.323 121.025 118.700 0.003 0.000 2.519 38 N HA -0.277 4.465 4.740 0.002 0.000 0.186 38 N C 0.622 176.137 175.510 0.008 0.000 1.062 38 N CA 1.437 54.489 53.050 0.003 0.000 0.910 38 N CB -0.027 38.459 38.487 -0.001 0.000 0.958 38 N HN -0.263 8.054 8.380 -0.003 0.061 0.445 39 K N -2.412 117.996 120.400 0.014 0.000 2.044 39 K HA -0.262 4.065 4.320 0.011 0.000 0.210 39 K C 0.530 177.138 176.600 0.014 0.000 1.049 39 K CA 1.846 58.142 56.287 0.015 0.000 0.927 39 K CB 0.193 32.707 32.500 0.023 0.000 0.713 39 K HN -0.047 8.138 8.250 0.016 0.074 0.443 40 V N -5.141 114.784 119.914 0.019 0.000 2.834 40 V HA 0.275 4.403 4.120 0.013 0.000 0.313 40 V C 0.261 176.363 176.094 0.013 0.000 1.060 40 V CA -2.336 59.974 62.300 0.016 0.000 0.989 40 V CB 2.488 34.324 31.823 0.022 0.000 1.041 40 V HN -0.733 7.471 8.190 0.024 0.000 0.459 41 K N 1.386 121.792 120.400 0.010 0.000 2.116 41 K HA -0.231 4.093 4.320 0.006 0.000 0.203 41 K C 1.106 177.711 176.600 0.008 0.000 1.052 41 K CA 2.394 58.685 56.287 0.007 0.000 0.952 41 K CB -0.665 31.838 32.500 0.005 0.000 0.729 41 K HN 0.313 8.568 8.250 0.009 0.000 0.446 42 D N 0.146 120.552 120.400 0.010 0.000 2.121 42 D HA -0.167 4.478 4.640 0.007 0.000 0.209 42 D C 0.640 176.948 176.300 0.013 0.000 0.981 42 D CA 1.968 55.974 54.000 0.010 0.000 0.875 42 D CB -0.052 40.754 40.800 0.010 0.000 1.016 42 D HN -0.253 8.124 8.370 0.011 0.000 0.452 43 K N -5.983 114.430 120.400 0.021 0.000 3.407 43 K HA -0.298 4.050 4.320 0.046 0.000 0.312 43 K C -2.418 174.197 176.600 0.025 0.000 1.302 43 K CA 0.937 57.242 56.287 0.030 0.000 0.931 43 K CB -0.734 31.779 32.500 0.022 0.000 1.257 43 K HN 0.234 8.497 8.250 0.023 0.000 0.454 44 A N -5.460 117.371 122.820 0.018 0.000 2.045 44 A HA 0.085 4.542 4.320 0.014 -0.128 0.298 44 A C -2.088 175.502 177.584 0.009 0.000 1.052 44 A CA 0.043 52.088 52.037 0.013 0.000 0.961 44 A CB 0.995 20.000 19.000 0.009 0.000 1.350 44 A HN -0.474 7.592 8.150 0.016 0.094 0.352 45 E N 6.322 126.526 120.200 0.007 0.000 1.893 45 E HA 0.008 4.361 4.350 0.005 0.000 0.269 45 E C 0.325 176.927 176.600 0.003 0.000 1.129 45 E CA -1.126 55.277 56.400 0.005 0.000 0.904 45 E CB -0.355 29.347 29.700 0.003 0.000 1.077 45 E HN 0.506 9.390 8.360 0.008 -0.520 0.407 46 E N 5.529 125.731 120.200 0.003 0.000 2.187 46 E HA -0.458 3.894 4.350 0.002 0.000 0.199 46 E C 0.661 177.262 176.600 0.001 0.000 1.004 46 E CA 3.205 59.606 56.400 0.002 0.000 0.813 46 E CB 0.040 29.742 29.700 0.002 0.000 0.736 46 E HN -0.154 8.208 8.360 0.004 0.000 0.468 47 E N -3.674 116.527 120.200 0.001 0.000 2.160 47 E HA -0.220 4.130 4.350 0.000 0.000 0.195 47 E C 1.006 177.606 176.600 -0.000 0.000 0.991 47 E CA 1.966 58.366 56.400 0.000 0.000 0.810 47 E CB -0.620 29.080 29.700 0.000 0.000 0.742 47 E HN 0.259 8.595 8.360 0.001 0.024 0.466 48 T N -0.834 113.720 114.554 -0.000 0.000 3.023 48 T HA 0.016 4.365 4.350 -0.001 0.000 0.249 48 T C -1.407 173.292 174.700 -0.001 0.000 1.050 48 T CA 0.785 62.885 62.100 -0.001 0.000 1.088 48 T CB 1.179 70.046 68.868 -0.002 0.000 0.946 48 T HN -0.411 7.689 8.240 0.000 0.140 0.480 49 E N 1.276 121.476 120.200 0.000 0.000 2.513 49 E HA -0.433 3.918 4.350 0.002 0.000 0.156 49 E C -1.464 175.136 176.600 -0.000 0.000 1.740 49 E CA 0.575 56.976 56.400 0.001 0.000 0.646 49 E CB -1.712 27.988 29.700 0.000 0.000 1.080 49 E HN -0.241 7.933 8.360 0.001 0.186 0.345 50 E N 0.934 121.135 120.200 0.001 0.000 2.266 50 E HA -0.004 4.345 4.350 -0.002 0.000 0.277 50 E C -0.498 176.102 176.600 0.000 0.000 1.018 50 E CA -0.707 55.693 56.400 0.000 0.000 0.840 50 E CB 1.419 31.119 29.700 0.001 0.000 1.082 50 E HN -0.077 8.284 8.360 0.002 0.000 0.395 51 K N 4.370 124.769 120.400 -0.003 0.000 2.687 51 K HA 0.371 4.689 4.320 -0.003 0.000 0.197 51 K C -1.999 174.596 176.600 -0.008 0.000 1.049 51 K CA -2.777 53.506 56.287 -0.006 0.000 1.030 51 K CB -0.689 31.804 32.500 -0.011 0.000 1.261 51 K HN 0.115 8.363 8.250 -0.004 0.000 0.565 52 P HA 0.200 4.626 4.420 0.010 0.000 0.277 52 P C -1.222 176.078 177.300 -0.000 0.000 1.271 52 P CA -0.747 62.359 63.100 0.011 0.000 0.795 52 P CB 0.814 32.531 31.700 0.028 0.000 1.101 53 S N -2.482 113.232 115.700 0.023 0.000 2.564 53 S HA -0.079 4.611 4.470 -0.123 -0.294 0.278 53 S C -0.829 173.770 174.600 -0.003 0.000 1.333 53 S CA 0.058 58.241 58.200 -0.029 0.000 1.048 53 S CB 0.699 63.947 63.200 0.080 0.000 0.900 53 S HN 0.067 8.412 8.310 0.058 0.000 0.505 54 V N 2.617 122.418 119.914 -0.187 0.000 2.407 54 V HA 0.493 4.851 4.120 0.087 -0.186 0.291 54 V C -1.567 174.402 176.094 -0.208 0.000 1.018 54 V CA -0.886 61.362 62.300 -0.086 0.000 0.842 54 V CB 2.133 33.914 31.823 -0.069 0.000 0.996 54 V HN 0.679 9.009 8.190 -0.359 -0.356 0.426 55 W N 6.991 128.292 121.300 0.001 0.000 2.429 55 W HA 0.703 5.603 4.660 -0.002 -0.241 0.314 55 W C -1.611 174.953 176.519 0.076 0.000 1.062 55 W CA -1.700 55.666 57.345 0.034 0.000 1.211 55 W CB 2.067 31.570 29.460 0.071 0.000 1.305 55 W HN 1.178 9.465 8.180 0.347 0.101 0.476 56 L N 4.703 126.094 121.223 0.281 0.000 2.282 56 L HA 0.550 5.131 4.340 0.181 -0.133 0.288 56 L C -1.470 175.576 176.870 0.293 0.000 1.033 56 L CA -1.400 53.587 54.840 0.245 0.000 0.807 56 L CB 2.906 45.134 42.059 0.282 0.000 1.209 56 L HN 1.063 9.329 8.230 0.233 0.105 0.423 57 C N 8.336 127.808 119.300 0.286 0.000 2.662 57 C HA 0.078 4.985 4.460 0.371 -0.225 0.402 57 C C 1.258 176.397 174.990 0.249 0.000 1.397 57 C CA -0.270 58.941 59.018 0.323 0.000 1.575 57 C CB -2.002 25.963 27.740 0.376 0.000 2.406 57 C HN 0.998 9.266 8.230 0.239 0.106 0.609 58 L N 8.242 129.600 121.223 0.225 0.000 2.551 58 L HA -0.271 4.184 4.340 0.192 0.000 0.228 58 L C 1.621 178.563 176.870 0.119 0.000 1.153 58 L CA 2.276 57.220 54.840 0.174 0.000 0.851 58 L CB -0.442 41.708 42.059 0.152 0.000 0.959 58 L HN 1.100 9.345 8.230 0.242 0.130 0.451 59 K N 0.136 120.591 120.400 0.091 0.000 2.128 59 K HA -0.143 4.254 4.320 -0.039 -0.100 0.202 59 K C -0.352 176.228 176.600 -0.034 0.000 1.050 59 K CA 2.625 58.881 56.287 -0.052 0.000 0.966 59 K CB 0.384 32.719 32.500 -0.274 0.000 0.759 59 K HN -0.343 7.904 8.250 0.153 0.096 0.454 60 C N -7.050 112.309 119.300 0.100 0.000 3.882 60 C HA 0.541 5.273 4.460 0.116 -0.202 0.340 60 C C 0.660 175.749 174.990 0.164 0.000 1.563 60 C CA -1.710 57.407 59.018 0.165 0.000 1.870 60 C CB -0.085 27.849 27.740 0.323 0.000 2.795 60 C HN -0.468 7.864 8.230 0.170 0.000 0.692 61 G N 2.311 111.208 108.800 0.162 0.000 2.143 61 G HA2 -0.424 3.644 3.960 0.120 0.000 0.249 61 G HA3 -0.424 3.577 3.960 0.069 0.000 0.249 61 G C -1.546 173.373 174.900 0.031 0.000 0.981 61 G CA 0.269 45.428 45.100 0.097 0.000 0.665 61 G HN 0.481 8.778 8.290 0.183 0.102 0.528 62 H N 2.126 121.185 119.070 -0.018 0.000 2.899 62 H HA -0.025 4.446 4.556 -0.141 0.000 0.303 62 H C -1.787 173.469 175.328 -0.120 0.000 1.042 62 H CA 0.313 56.276 56.048 -0.142 0.000 1.479 62 H CB 0.895 30.433 29.762 -0.373 0.000 1.493 62 H HN -0.627 7.734 8.280 0.234 0.059 0.534 63 Q N 7.372 126.843 119.800 -0.549 0.000 2.307 63 Q HA 0.389 4.799 4.340 -0.100 -0.130 0.262 63 Q C -1.722 174.046 176.000 -0.385 0.000 0.961 63 Q CA -1.031 54.582 55.803 -0.318 0.000 0.882 63 Q CB 3.159 31.737 28.738 -0.266 0.000 1.264 63 Q HN 0.424 8.288 8.270 -0.676 0.000 0.446 64 G N 2.321 111.083 108.800 -0.063 0.000 2.605 64 G HA2 0.665 4.627 3.960 0.004 0.000 0.296 64 G HA3 0.665 4.745 3.960 0.199 0.000 0.296 64 G C -2.922 172.094 174.900 0.193 0.000 1.304 64 G CA -1.561 43.588 45.100 0.081 0.000 0.941 64 G HN 0.665 8.992 8.290 0.061 0.000 0.475 65 C N -0.370 119.062 119.300 0.220 0.000 2.388 65 C HA 0.968 5.743 4.460 0.204 -0.192 0.362 65 C C 1.078 176.214 174.990 0.244 0.000 1.266 65 C CA -3.474 55.669 59.018 0.208 0.000 2.028 65 C CB 1.051 28.876 27.740 0.141 0.000 2.440 65 C HN -0.031 8.358 8.230 0.264 0.000 0.547 66 G N 0.956 109.964 108.800 0.346 0.000 2.714 66 G HA2 0.169 4.179 3.960 0.083 0.000 0.197 66 G HA3 0.169 4.400 3.960 0.451 0.000 0.197 66 G C -0.860 174.096 174.900 0.093 0.000 1.449 66 G CA -0.637 44.610 45.100 0.246 0.000 1.065 66 G HN 0.729 9.118 8.290 0.373 0.124 0.575 67 R N 0.021 120.539 120.500 0.030 0.000 2.170 67 R HA -0.258 4.052 4.340 -0.051 0.000 0.242 67 R C 0.784 177.091 176.300 0.013 0.000 1.145 67 R CA 2.277 58.365 56.100 -0.019 0.000 0.984 67 R CB -0.401 29.863 30.300 -0.061 0.000 0.869 67 R HN 0.384 8.660 8.270 0.010 0.000 0.455 68 N N -2.566 116.165 118.700 0.052 0.000 2.362 68 N HA 0.094 4.842 4.740 0.014 0.000 0.204 68 N C -0.857 174.662 175.510 0.016 0.000 1.166 68 N CA 0.319 53.386 53.050 0.029 0.000 0.831 68 N CB 0.083 38.590 38.487 0.034 0.000 1.008 68 N HN -0.505 7.892 8.380 0.105 0.046 0.472 69 S N -1.152 114.553 115.700 0.008 0.000 2.677 69 S HA 0.207 4.670 4.470 -0.012 0.000 0.304 69 S C -1.207 173.367 174.600 -0.043 0.000 1.108 69 S CA -1.459 56.731 58.200 -0.015 0.000 0.944 69 S CB 2.188 65.379 63.200 -0.015 0.000 1.127 69 S HN -0.623 7.588 8.310 0.013 0.107 0.511 70 Q N 0.791 120.554 119.800 -0.062 0.000 2.123 70 Q HA -0.185 4.124 4.340 -0.052 0.000 0.199 70 Q C 0.541 176.473 176.000 -0.113 0.000 0.966 70 Q CA 2.832 58.593 55.803 -0.071 0.000 0.845 70 Q CB 0.217 28.917 28.738 -0.062 0.000 0.907 70 Q HN 0.357 8.592 8.270 -0.057 0.000 0.439 71 E N -3.252 116.827 120.200 -0.203 0.000 2.140 71 E HA -0.040 4.171 4.350 -0.231 0.000 0.191 71 E C -0.226 176.235 176.600 -0.231 0.000 0.973 71 E CA 0.205 56.406 56.400 -0.333 0.000 0.829 71 E CB 0.396 29.575 29.700 -0.870 0.000 0.781 71 E HN 0.015 8.254 8.360 -0.202 0.000 0.466 72 Q N -1.968 117.743 119.800 -0.148 0.000 2.452 72 Q HA -0.406 4.264 4.340 0.011 -0.323 0.318 72 Q C 0.074 176.103 176.000 0.049 0.000 1.386 72 Q CA 0.779 56.564 55.803 -0.031 0.000 0.872 72 Q CB -1.841 26.874 28.738 -0.037 0.000 1.151 72 Q HN -0.163 8.021 8.270 -0.144 0.000 0.417 73 H N -0.392 118.724 119.070 0.077 0.000 2.460 73 H HA -0.358 4.252 4.556 0.091 0.000 0.297 73 H C 0.970 176.400 175.328 0.170 0.000 1.103 73 H CA 3.084 59.200 56.048 0.112 0.000 1.292 73 H CB -0.002 29.831 29.762 0.118 0.000 1.376 73 H HN -0.444 7.872 8.280 0.060 0.000 0.531 74 A N -1.186 121.812 122.820 0.297 0.000 1.933 74 A HA -0.299 4.249 4.320 0.379 0.000 0.218 74 A C 1.544 179.245 177.584 0.196 0.000 1.175 74 A CA 3.092 55.311 52.037 0.305 0.000 0.628 74 A CB -0.427 18.748 19.000 0.291 0.000 0.814 74 A HN -0.043 8.234 8.150 0.262 0.031 0.444 75 L N -2.534 118.737 121.223 0.080 0.000 2.131 75 L HA -0.300 3.869 4.340 -0.286 0.000 0.206 75 L C 2.057 178.914 176.870 -0.021 0.000 1.087 75 L CA 3.019 57.822 54.840 -0.062 0.000 0.767 75 L CB -0.257 41.775 42.059 -0.044 0.000 0.917 75 L HN -0.235 7.931 8.230 0.095 0.122 0.441 76 K N -0.614 119.817 120.400 0.053 0.000 2.113 76 K HA -0.459 3.859 4.320 -0.004 0.000 0.208 76 K C 2.554 179.169 176.600 0.026 0.000 1.047 76 K CA 3.778 60.093 56.287 0.047 0.000 0.928 76 K CB -0.441 32.131 32.500 0.120 0.000 0.716 76 K HN -0.393 7.907 8.250 0.083 0.000 0.446 77 H N 0.749 119.798 119.070 -0.035 0.000 2.395 77 H HA -0.204 4.247 4.556 -0.176 0.000 0.299 77 H C 1.585 176.843 175.328 -0.115 0.000 1.070 77 H CA 3.290 59.269 56.048 -0.114 0.000 1.356 77 H CB 0.289 29.981 29.762 -0.117 0.000 1.401 77 H HN -0.112 8.180 8.280 0.219 0.119 0.524 78 Y N -0.520 119.640 120.300 -0.234 0.000 2.263 78 Y HA -0.227 4.142 4.550 -0.302 0.000 0.292 78 Y C 0.910 176.636 175.900 -0.290 0.000 1.130 78 Y CA 2.523 60.392 58.100 -0.385 0.000 1.179 78 Y CB 0.143 38.070 38.460 -0.889 0.000 0.998 78 Y HN -0.642 7.546 8.280 0.005 0.096 0.532 79 L N -4.230 116.781 121.223 -0.354 0.000 2.552 79 L HA -0.122 3.903 4.340 -0.524 0.000 0.227 79 L C 0.712 177.401 176.870 -0.303 0.000 1.146 79 L CA 0.779 55.407 54.840 -0.354 0.000 0.858 79 L CB -0.096 41.864 42.059 -0.165 0.000 0.969 79 L HN -0.088 7.847 8.230 -0.179 0.187 0.451 80 T N 2.146 116.520 114.554 -0.301 0.000 2.817 80 T HA 0.043 4.273 4.350 -0.199 0.000 0.295 80 T C -1.941 172.578 174.700 -0.301 0.000 0.958 80 T CA -1.054 60.884 62.100 -0.271 0.000 1.157 80 T CB 0.372 69.054 68.868 -0.309 0.000 0.898 80 T HN -0.626 7.222 8.240 -0.311 0.204 0.536 81 P HA 0.069 4.353 4.420 -0.226 0.000 0.276 81 P C -1.419 175.765 177.300 -0.193 0.000 1.253 81 P CA -0.038 62.941 63.100 -0.201 0.000 0.766 81 P CB 0.217 31.830 31.700 -0.146 0.000 0.845 82 R N 3.342 123.724 120.500 -0.197 0.000 2.692 82 R HA 0.234 4.485 4.340 -0.149 0.000 0.269 82 R C -0.435 175.796 176.300 -0.115 0.000 1.030 82 R CA -1.089 54.903 56.100 -0.180 0.000 0.882 82 R CB 0.953 31.079 30.300 -0.289 0.000 1.250 82 R HN -0.248 7.903 8.270 -0.199 0.000 0.465 83 S N 0.058 115.715 115.700 -0.072 0.000 2.355 83 S HA -0.147 4.306 4.470 -0.028 0.000 0.222 83 S C 0.088 174.699 174.600 0.018 0.000 1.031 83 S CA 1.669 59.855 58.200 -0.023 0.000 0.993 83 S CB 0.010 63.206 63.200 -0.007 0.000 0.859 83 S HN 0.347 8.610 8.310 -0.079 0.000 0.453 84 E N 0.417 120.657 120.200 0.067 0.000 2.313 84 E HA 0.279 4.699 4.350 0.117 0.000 0.272 84 E C -1.268 175.456 176.600 0.207 0.000 1.038 84 E CA -2.091 54.412 56.400 0.171 0.000 0.863 84 E CB 0.170 30.049 29.700 0.299 0.000 1.060 84 E HN -0.235 8.152 8.360 0.045 0.000 0.402 85 P HA -0.087 4.383 4.420 0.083 0.000 0.217 85 P C -0.643 176.853 177.300 0.327 0.000 1.154 85 P CA 0.785 63.997 63.100 0.186 0.000 0.841 85 P CB 0.850 32.648 31.700 0.163 0.000 0.788 86 H N -4.506 114.641 119.070 0.129 0.000 2.770 86 H HA -0.337 4.338 4.556 0.199 0.000 0.309 86 H C -1.332 174.198 175.328 0.336 0.000 1.206 86 H CA 0.422 56.586 56.048 0.192 0.000 1.147 86 H CB -2.408 27.405 29.762 0.085 0.000 1.422 86 H HN -0.375 8.058 8.280 0.255 0.000 0.420 87 C N -7.405 112.132 119.300 0.395 0.000 2.693 87 C HA 0.133 5.018 4.460 0.709 0.000 0.286 87 C C -1.309 173.856 174.990 0.293 0.000 1.277 87 C CA -2.226 57.065 59.018 0.454 0.000 1.705 87 C CB -0.088 27.797 27.740 0.241 0.000 1.879 87 C HN 0.048 8.441 8.230 0.271 0.000 0.607 88 L N 1.570 122.951 121.223 0.263 0.000 2.349 88 L HA 1.052 5.690 4.340 0.071 -0.255 0.278 88 L C -1.129 175.887 176.870 0.244 0.000 0.996 88 L CA -1.363 53.577 54.840 0.167 0.000 0.825 88 L CB 2.426 44.563 42.059 0.131 0.000 1.243 88 L HN -0.470 7.853 8.230 0.311 0.094 0.412 89 V N 0.580 120.631 119.914 0.229 0.000 2.789 89 V HA 0.983 5.475 4.120 0.349 -0.162 0.311 89 V C -2.239 174.138 176.094 0.471 0.000 1.073 89 V CA -2.487 60.032 62.300 0.366 0.000 0.921 89 V CB 3.707 35.790 31.823 0.434 0.000 1.009 89 V HN 0.742 9.007 8.190 0.125 0.000 0.426 90 L N 0.425 121.892 121.223 0.407 0.000 2.334 90 L HA 1.008 5.747 4.340 0.411 -0.152 0.273 90 L C -0.764 176.114 176.870 0.014 0.000 1.013 90 L CA -2.307 52.711 54.840 0.297 0.000 0.816 90 L CB 3.263 45.445 42.059 0.205 0.000 1.278 90 L HN 0.852 9.185 8.230 0.339 0.101 0.431 91 S N 0.399 115.830 115.700 -0.449 0.000 2.513 91 S HA 0.302 3.988 4.470 -1.526 -0.132 0.276 91 S C 0.538 174.549 174.600 -0.981 0.000 1.254 91 S CA -1.636 55.853 58.200 -1.185 0.000 1.053 91 S CB 1.164 63.429 63.200 -1.559 0.000 0.958 91 S HN 0.850 8.919 8.310 -0.218 0.110 0.491 92 L N 2.552 123.206 121.223 -0.948 0.000 2.645 92 L HA -0.079 3.150 4.340 -1.852 0.000 0.234 92 L C -0.240 176.090 176.870 -0.900 0.000 1.165 92 L CA 1.153 55.331 54.840 -1.102 0.000 0.944 92 L CB -0.575 41.126 42.059 -0.598 0.000 1.149 92 L HN 0.810 8.441 8.230 -0.823 0.105 0.446 93 D N -2.300 117.623 120.400 -0.795 0.000 3.105 93 D HA -0.043 4.372 4.640 -0.375 0.000 0.291 93 D C -0.117 175.968 176.300 -0.358 0.000 1.218 93 D CA 1.772 55.482 54.000 -0.483 0.000 1.029 93 D CB 0.995 41.554 40.800 -0.401 0.000 1.207 93 D HN -0.160 7.526 8.370 -0.902 0.142 0.437 94 N N -2.732 115.768 118.700 -0.333 0.000 2.205 94 N HA 0.030 4.769 4.740 -0.002 0.000 0.201 94 N C -0.088 175.472 175.510 0.083 0.000 1.128 94 N CA -0.530 52.472 53.050 -0.080 0.000 0.867 94 N CB 1.702 40.164 38.487 -0.041 0.000 0.996 94 N HN -0.662 7.438 8.380 -0.466 0.000 0.503 95 W N -3.826 117.406 121.300 -0.114 0.000 5.158 95 W HA -0.437 4.415 4.660 -0.086 -0.243 0.393 95 W C -1.323 175.235 176.519 0.066 0.000 1.508 95 W CA 0.714 58.033 57.345 -0.044 0.000 0.901 95 W CB -3.495 25.955 29.460 -0.017 0.000 2.676 95 W HN -0.354 7.430 8.180 -0.551 0.066 1.392 96 S N -2.941 112.854 115.700 0.158 0.000 2.730 96 S HA 0.287 4.949 4.470 0.319 0.000 0.284 96 S C -1.252 173.579 174.600 0.385 0.000 1.153 96 S CA -0.507 57.863 58.200 0.283 0.000 0.995 96 S CB 2.483 65.855 63.200 0.287 0.000 1.058 96 S HN 0.131 8.402 8.310 -0.065 0.000 0.552 97 V N -0.569 119.620 119.914 0.457 0.000 2.628 97 V HA 0.508 5.063 4.120 0.468 -0.155 0.306 97 V C -1.301 175.050 176.094 0.428 0.000 1.045 97 V CA -1.426 61.140 62.300 0.443 0.000 0.905 97 V CB 2.812 34.864 31.823 0.382 0.000 0.997 97 V HN 0.034 8.466 8.190 0.403 0.000 0.436 98 W N 7.342 128.726 121.300 0.140 0.000 2.656 98 W HA 0.444 5.187 4.660 -0.093 -0.139 0.327 98 W C -2.835 173.502 176.519 -0.304 0.000 1.041 98 W CA -1.677 55.569 57.345 -0.164 0.000 1.229 98 W CB 3.566 32.691 29.460 -0.559 0.000 1.397 98 W HN 1.159 9.491 8.180 0.424 0.102 0.479 99 C N 8.636 127.480 119.300 -0.761 0.000 2.291 99 C HA 0.798 5.344 4.460 -0.304 -0.268 0.322 99 C C 0.783 175.435 174.990 -0.564 0.000 1.205 99 C CA -2.650 56.087 59.018 -0.468 0.000 1.495 99 C CB 0.067 27.668 27.740 -0.233 0.000 2.127 99 C HN 0.669 8.147 8.230 -1.253 0.000 0.452 100 Y N 6.845 126.953 120.300 -0.322 0.000 2.352 100 Y HA -0.166 4.333 4.550 -0.085 0.000 0.292 100 Y C 1.093 176.745 175.900 -0.414 0.000 1.136 100 Y CA 2.836 60.675 58.100 -0.435 0.000 1.227 100 Y CB 0.001 37.738 38.460 -1.204 0.000 0.991 100 Y HN 0.681 8.771 8.280 -0.317 0.000 0.545 101 V N -3.380 116.409 119.914 -0.209 0.000 3.235 101 V HA -0.142 3.970 4.120 -0.013 0.000 0.259 101 V C 0.090 176.129 176.094 -0.092 0.000 1.133 101 V CA 0.794 63.009 62.300 -0.142 0.000 1.128 101 V CB 0.274 31.922 31.823 -0.292 0.000 0.757 101 V HN -0.286 7.727 8.190 -0.226 0.042 0.469 102 C N -1.354 117.879 119.300 -0.113 0.000 2.504 102 C HA 0.009 4.502 4.460 0.055 0.000 0.279 102 C C -0.068 174.839 174.990 -0.137 0.000 1.358 102 C CA 0.766 59.749 59.018 -0.058 0.000 1.747 102 C CB -0.257 27.428 27.740 -0.092 0.000 2.037 102 C HN -0.505 7.465 8.230 -0.196 0.143 0.503 103 D N 0.212 120.478 120.400 -0.224 0.000 2.718 103 D HA -0.350 4.277 4.640 -0.086 -0.039 0.242 103 D C -2.009 174.100 176.300 -0.319 0.000 1.123 103 D CA 1.112 55.026 54.000 -0.144 0.000 0.690 103 D CB -1.333 39.492 40.800 0.042 0.000 1.059 103 D HN 0.208 8.197 8.370 -0.273 0.217 0.429 104 N N -4.330 113.826 118.700 -0.908 0.000 3.308 104 N HA 0.058 4.302 4.740 -0.826 0.000 0.276 104 N C -2.918 171.594 175.510 -1.663 0.000 1.533 104 N CA -0.706 51.731 53.050 -1.022 0.000 0.878 104 N CB 1.875 40.112 38.487 -0.416 0.000 1.566 104 N HN -0.629 7.058 8.380 -1.156 0.000 0.546 105 E N -0.738 118.942 120.200 -0.867 0.000 2.227 105 E HA 0.295 4.580 4.350 -0.348 -0.144 0.282 105 E C -0.596 175.895 176.600 -0.181 0.000 1.015 105 E CA -0.722 55.473 56.400 -0.341 0.000 0.823 105 E CB 1.161 30.918 29.700 0.094 0.000 1.081 105 E HN 0.206 8.271 8.360 -0.491 0.000 0.396 106 V N 6.707 126.576 119.914 -0.076 0.000 2.617 106 V HA 0.125 4.208 4.120 -0.062 0.000 0.298 106 V C -1.227 174.895 176.094 0.047 0.000 1.048 106 V CA -0.804 61.493 62.300 -0.005 0.000 0.964 106 V CB 1.627 33.480 31.823 0.051 0.000 1.004 106 V HN 0.928 8.987 8.190 -0.001 0.131 0.466 107 Q N 3.089 122.879 119.800 -0.017 0.000 2.387 107 Q HA 0.126 4.194 4.340 -0.454 0.000 0.273 107 Q C -1.751 174.214 176.000 -0.058 0.000 1.089 107 Q CA -0.935 54.751 55.803 -0.194 0.000 0.824 107 Q CB 2.574 31.216 28.738 -0.160 0.000 1.367 107 Q HN 0.039 8.309 8.270 -0.000 0.000 0.443 108 Y N -3.989 116.324 120.300 0.023 0.000 2.655 108 Y HA 0.498 5.057 4.550 0.014 0.000 0.336 108 Y C -1.754 174.155 175.900 0.015 0.000 1.154 108 Y CA -1.559 56.554 58.100 0.021 0.000 1.055 108 Y CB 1.865 40.346 38.460 0.035 0.000 1.295 108 Y HN 0.140 7.930 8.280 -0.816 0.000 0.465 109 C N -1.513 117.919 119.300 0.220 0.000 3.235 109 C HA 0.473 4.994 4.460 0.102 0.000 0.351 109 C C 0.921 175.992 174.990 0.135 0.000 1.520 109 C CA -3.050 56.044 59.018 0.127 0.000 1.474 109 C CB 3.806 31.580 27.740 0.057 0.000 2.019 109 C HN 0.060 8.434 8.230 0.240 0.000 0.446 110 S N 0.000 115.748 115.700 0.080 0.000 2.423 110 S HA -0.182 4.328 4.470 0.067 0.000 0.231 110 S C 0.244 174.869 174.600 0.041 0.000 1.014 110 S CA 2.604 60.838 58.200 0.057 0.000 0.965 110 S CB -0.192 63.029 63.200 0.034 0.000 0.785 110 S HN 0.316 8.662 8.310 0.059 0.000 0.495 111 S N -2.582 113.142 115.700 0.039 0.000 2.535 111 S HA 0.042 4.524 4.470 0.020 0.000 0.214 111 S C -0.411 174.208 174.600 0.031 0.000 0.980 111 S CA -0.028 58.188 58.200 0.027 0.000 0.907 111 S CB 0.808 64.019 63.200 0.019 0.000 0.790 111 S HN -0.446 7.864 8.310 0.043 0.026 0.510 112 N N 2.139 120.869 118.700 0.051 0.000 2.455 112 N HA 0.023 4.787 4.740 0.040 0.000 0.280 112 N C 0.254 175.789 175.510 0.041 0.000 1.055 112 N CA -0.305 52.778 53.050 0.055 0.000 0.961 112 N CB 1.783 40.327 38.487 0.094 0.000 1.121 112 N HN -0.813 7.431 8.380 0.066 0.176 0.476 113 Q N 6.570 126.385 119.800 0.024 0.000 2.181 113 Q HA -0.350 3.990 4.340 0.000 0.000 0.205 113 Q C 1.645 177.638 176.000 -0.012 0.000 0.980 113 Q CA 3.456 59.263 55.803 0.006 0.000 0.862 113 Q CB 0.039 28.781 28.738 0.007 0.000 0.905 113 Q HN 0.684 8.970 8.270 0.025 0.000 0.429 114 L N -1.265 119.951 121.223 -0.011 0.000 2.056 114 L HA -0.204 4.093 4.340 -0.071 0.000 0.207 114 L C 1.161 177.853 176.870 -0.297 0.000 1.078 114 L CA 2.900 57.688 54.840 -0.087 0.000 0.749 114 L CB -0.457 41.598 42.059 -0.008 0.000 0.901 114 L HN -0.265 8.217 8.230 0.025 -0.237 0.433 115 G N -2.424 106.266 108.800 -0.182 0.000 2.402 115 G HA2 -0.343 3.143 3.960 -0.789 0.000 0.216 115 G HA3 -0.343 3.907 3.960 0.144 -0.204 0.216 115 G C 1.219 176.052 174.900 -0.112 0.000 1.162 115 G CA 1.914 46.897 45.100 -0.196 0.000 0.777 115 G HN -0.412 7.913 8.290 0.001 -0.035 0.539 116 Q N 1.727 121.505 119.800 -0.036 0.000 2.096 116 Q HA -0.398 3.946 4.340 0.007 0.000 0.204 116 Q C 2.740 178.752 176.000 0.020 0.000 0.982 116 Q CA 3.311 59.110 55.803 -0.005 0.000 0.850 116 Q CB -0.084 28.652 28.738 -0.003 0.000 0.901 116 Q HN -0.302 7.959 8.270 -0.014 0.000 0.422 117 V N -0.020 119.898 119.914 0.008 0.000 2.407 117 V HA -0.432 3.808 4.120 0.200 0.000 0.245 117 V C 1.658 177.811 176.094 0.099 0.000 1.041 117 V CA 3.951 66.318 62.300 0.113 0.000 1.040 117 V CB 0.085 31.970 31.823 0.104 0.000 0.671 117 V HN -0.062 7.985 8.190 -0.042 0.117 0.455 118 V N 0.986 120.858 119.914 -0.070 0.000 2.380 118 V HA -0.604 3.536 4.120 0.033 0.000 0.251 118 V C 1.734 177.769 176.094 -0.099 0.000 1.063 118 V CA 5.078 67.323 62.300 -0.091 0.000 1.055 118 V CB -0.490 31.131 31.823 -0.336 0.000 0.657 118 V HN 0.279 8.360 8.190 -0.181 0.000 0.455 119 D N -0.551 119.794 120.400 -0.092 0.000 2.117 119 D HA -0.321 4.206 4.640 -0.187 0.000 0.197 119 D C 1.846 178.101 176.300 -0.076 0.000 0.987 119 D CA 3.323 57.262 54.000 -0.102 0.000 0.829 119 D CB 0.149 40.924 40.800 -0.042 0.000 0.961 119 D HN -0.112 8.108 8.370 -0.082 0.101 0.460 120 Y N 0.311 120.560 120.300 -0.086 0.000 2.145 120 Y HA -0.349 4.167 4.550 -0.058 0.000 0.286 120 Y C 1.722 177.599 175.900 -0.039 0.000 1.145 120 Y CA 3.379 61.450 58.100 -0.049 0.000 1.148 120 Y CB 0.131 38.584 38.460 -0.012 0.000 0.981 120 Y HN -0.432 7.829 8.280 0.141 0.103 0.507 121 V N -0.551 119.171 119.914 -0.320 0.000 2.626 121 V HA -0.515 3.257 4.120 -0.579 0.000 0.252 121 V C 1.640 177.530 176.094 -0.340 0.000 1.067 121 V CA 4.056 66.157 62.300 -0.332 0.000 1.081 121 V CB -0.635 31.215 31.823 0.045 0.000 0.686 121 V HN 0.592 8.657 8.190 -0.021 0.112 0.468 122 R N 0.073 120.359 120.500 -0.356 0.000 2.115 122 R HA -0.301 3.667 4.340 -0.619 0.000 0.230 122 R C 2.160 178.173 176.300 -0.478 0.000 1.111 122 R CA 3.674 59.386 56.100 -0.648 0.000 0.976 122 R CB -0.258 29.423 30.300 -1.031 0.000 0.870 122 R HN 0.202 8.104 8.270 -0.280 0.200 0.445 123 K N -0.786 119.399 120.400 -0.359 0.000 2.211 123 K HA -0.176 4.005 4.320 -0.232 0.000 0.203 123 K C 1.989 178.431 176.600 -0.264 0.000 1.050 123 K CA 1.919 58.051 56.287 -0.258 0.000 0.945 123 K CB -0.923 31.483 32.500 -0.157 0.000 0.732 123 K HN -0.209 7.752 8.250 -0.322 0.096 0.451 124 Q N -2.093 117.486 119.800 -0.369 0.000 2.049 124 Q HA -0.114 4.138 4.340 -0.148 0.000 0.198 124 Q C 1.916 177.695 176.000 -0.368 0.000 0.971 124 Q CA 1.870 57.518 55.803 -0.258 0.000 0.833 124 Q CB -0.383 28.279 28.738 -0.127 0.000 0.896 124 Q HN -0.404 7.414 8.270 -0.450 0.182 0.434 125 A N -1.576 120.737 122.820 -0.845 0.000 1.970 125 A HA -0.007 3.445 4.320 -1.446 0.000 0.216 125 A C 0.792 178.137 177.584 -0.399 0.000 1.170 125 A CA 0.511 51.875 52.037 -1.122 0.000 0.645 125 A CB 0.490 18.616 19.000 -1.458 0.000 0.816 125 A HN -0.171 7.506 8.150 -0.788 0.000 0.447 126 S N 0.000 115.526 115.700 -0.289 0.000 2.498 126 S HA 0.000 4.394 4.470 -0.127 0.000 0.327 126 S CA 0.000 58.099 58.200 -0.169 0.000 1.107 126 S CB 0.000 63.086 63.200 -0.189 0.000 0.593 126 S HN 0.000 7.988 8.310 -0.355 0.109 0.517