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 2ixq_1_B DATA FIRST_RESID 1 DATA SEQUENCE EEcQVRVGDL TVAKTRGQLT DAAPIGPVTV QALGcNARQV ALKADTDNFE DATA SEQUENCE QGKFFLISDN NRDKLYVNIR PMDNSAWTTD NGVFYKNDVG SWGGTIGIYV DATA SEQUENCE DGQQTNTPPG NYTLTLTGGY WAKDNKQGFT PSGTTGTTKL TVT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.593 176.600 -0.011 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 2 E N 0.914 121.112 120.200 -0.002 0.000 2.239 2 E HA 0.200 nan 4.350 nan 0.000 0.261 2 E C -1.585 175.026 176.600 0.019 0.000 1.016 2 E CA -0.946 55.457 56.400 0.004 0.000 0.882 2 E CB 2.441 32.148 29.700 0.013 0.000 1.190 2 E HN 0.014 8.371 8.360 -0.005 0.000 0.415 3 c N -0.016 118.606 118.600 0.036 0.000 2.321 3 c HA 0.256 5.010 4.570 0.068 -0.143 0.323 3 c C -0.664 173.489 174.090 0.105 0.000 1.191 3 c CA -0.928 55.445 56.329 0.073 0.000 1.455 3 c CB -0.625 41.933 42.510 0.081 0.000 2.083 3 c HN 0.301 8.552 8.230 0.035 0.000 0.442 4 Q N 9.000 128.858 119.800 0.098 0.000 2.523 4 Q HA 0.232 4.740 4.340 0.101 -0.107 0.251 4 Q C -1.219 174.847 176.000 0.111 0.000 1.033 4 Q CA -1.379 54.481 55.803 0.096 0.000 0.746 4 Q CB 2.295 31.076 28.738 0.070 0.000 1.189 4 Q HN 0.321 8.645 8.270 0.090 0.000 0.508 5 V N 7.301 127.294 119.914 0.132 0.000 2.415 5 V HA -0.074 4.279 4.120 0.167 -0.133 0.267 5 V C -0.888 175.276 176.094 0.118 0.000 1.042 5 V CA 0.225 62.616 62.300 0.152 0.000 1.000 5 V CB -1.136 30.800 31.823 0.189 0.000 1.015 5 V HN 0.080 8.352 8.190 0.137 0.000 0.478 6 R N 8.649 129.211 120.500 0.104 0.000 2.404 6 R HA 0.756 5.135 4.340 0.066 0.000 0.291 6 R C -1.660 174.684 176.300 0.072 0.000 1.025 6 R CA -1.731 54.413 56.100 0.074 0.000 0.991 6 R CB 2.373 32.706 30.300 0.055 0.000 1.053 6 R HN 0.857 9.089 8.270 0.112 0.106 0.479 7 V N 3.616 123.562 119.914 0.054 0.000 3.049 7 V HA 0.979 5.355 4.120 0.045 -0.229 0.309 7 V C -1.326 174.782 176.094 0.023 0.000 1.148 7 V CA -2.787 59.539 62.300 0.043 0.000 0.990 7 V CB 4.709 36.560 31.823 0.047 0.000 1.039 7 V HN -0.407 7.811 8.190 0.047 0.000 0.430 8 G N 4.244 113.052 108.800 0.013 0.000 2.638 8 G HA2 0.344 4.307 3.960 0.004 0.000 0.302 8 G HA3 0.344 4.308 3.960 0.007 0.000 0.302 8 G C -2.234 172.665 174.900 -0.001 0.000 1.365 8 G CA -0.882 44.222 45.100 0.005 0.000 0.987 8 G HN -0.364 7.934 8.290 0.013 0.000 0.495 9 D N 1.513 121.911 120.400 -0.003 0.000 2.443 9 D HA -0.134 4.642 4.640 -0.010 -0.142 0.239 9 D C -0.460 175.836 176.300 -0.007 0.000 1.136 9 D CA 0.962 54.958 54.000 -0.007 0.000 0.879 9 D CB 0.575 41.372 40.800 -0.005 0.000 1.195 9 D HN -0.137 8.232 8.370 -0.001 0.000 0.443 10 L N -0.213 121.005 121.223 -0.009 0.000 2.409 10 L HA 0.589 4.925 4.340 -0.007 0.000 0.255 10 L C -1.939 174.928 176.870 -0.006 0.000 1.027 10 L CA -1.044 53.791 54.840 -0.008 0.000 0.834 10 L CB 4.032 46.084 42.059 -0.011 0.000 1.426 10 L HN -0.242 7.981 8.230 -0.011 0.000 0.411 11 T N 2.033 116.584 114.554 -0.004 0.000 2.881 11 T HA 0.814 5.408 4.350 0.003 -0.242 0.291 11 T C -1.167 173.533 174.700 -0.001 0.000 0.990 11 T CA -0.435 61.666 62.100 0.000 0.000 0.976 11 T CB 1.438 70.307 68.868 0.002 0.000 0.970 11 T HN 0.046 8.282 8.240 -0.005 0.000 0.438 12 V N 5.435 125.350 119.914 0.002 0.000 2.975 12 V HA 0.382 4.500 4.120 -0.004 0.000 0.318 12 V C -2.056 174.040 176.094 0.004 0.000 1.077 12 V CA -2.842 59.458 62.300 -0.001 0.000 1.000 12 V CB 3.127 34.946 31.823 -0.007 0.000 1.066 12 V HN 0.386 8.579 8.190 0.005 0.000 0.452 13 A N 4.156 126.976 122.820 0.001 0.000 3.204 13 A HA 0.341 4.668 4.320 0.011 0.000 0.327 13 A C -1.208 176.377 177.584 0.001 0.000 0.998 13 A CA -0.605 51.435 52.037 0.004 0.000 0.891 13 A CB -0.228 18.774 19.000 0.002 0.000 1.061 13 A HN 0.237 8.385 8.150 -0.004 0.000 0.478 14 K N 0.204 120.604 120.400 -0.000 0.000 2.482 14 K HA 0.255 4.571 4.320 -0.006 0.000 0.251 14 K C -1.034 175.564 176.600 -0.003 0.000 0.936 14 K CA -1.158 55.124 56.287 -0.007 0.000 0.791 14 K CB 2.621 35.109 32.500 -0.020 0.000 1.213 14 K HN -0.402 7.849 8.250 0.003 0.000 0.428 15 T N 3.048 117.601 114.554 -0.001 0.000 2.882 15 T HA 0.070 4.431 4.350 0.017 0.000 0.287 15 T C 1.512 176.204 174.700 -0.014 0.000 1.014 15 T CA -0.534 61.568 62.100 0.004 0.000 1.049 15 T CB 1.231 70.106 68.868 0.011 0.000 1.001 15 T HN 0.131 8.369 8.240 -0.003 0.000 0.525 16 R N 5.942 126.431 120.500 -0.019 0.000 2.096 16 R HA -0.147 4.164 4.340 -0.048 0.000 0.235 16 R C 1.373 177.659 176.300 -0.023 0.000 1.127 16 R CA 2.706 58.784 56.100 -0.037 0.000 0.968 16 R CB -0.355 29.912 30.300 -0.054 0.000 0.861 16 R HN 0.564 8.831 8.270 -0.004 0.000 0.440 17 G N -2.583 106.211 108.800 -0.010 0.000 2.549 17 G HA2 -0.217 3.756 3.960 -0.003 0.000 0.222 17 G HA3 -0.217 3.767 3.960 -0.007 -0.028 0.222 17 G C -0.269 174.622 174.900 -0.014 0.000 1.100 17 G CA 1.072 46.167 45.100 -0.008 0.000 0.739 17 G HN -0.277 8.059 8.290 -0.003 -0.048 0.577 18 Q N 0.348 120.136 119.800 -0.019 0.000 2.159 18 Q HA -0.026 4.302 4.340 -0.021 0.000 0.194 18 Q C 0.217 176.198 176.000 -0.032 0.000 0.968 18 Q CA 0.800 56.588 55.803 -0.025 0.000 0.837 18 Q CB 0.763 29.485 28.738 -0.028 0.000 0.920 18 Q HN -0.875 7.292 8.270 -0.020 0.091 0.485 19 L N 0.787 121.986 121.223 -0.039 0.000 2.825 19 L HA -0.184 4.121 4.340 -0.058 0.000 0.278 19 L C 0.101 176.951 176.870 -0.033 0.000 1.125 19 L CA 0.892 55.704 54.840 -0.046 0.000 1.023 19 L CB -0.860 41.170 42.059 -0.049 0.000 1.377 19 L HN 0.047 8.254 8.230 -0.039 0.000 0.471 20 T N -1.726 112.808 114.554 -0.032 0.000 3.021 20 T HA 0.003 4.342 4.350 -0.018 0.000 0.245 20 T C -0.320 174.370 174.700 -0.017 0.000 1.028 20 T CA 0.466 62.553 62.100 -0.022 0.000 1.139 20 T CB 0.945 69.801 68.868 -0.020 0.000 0.884 20 T HN -0.451 7.765 8.240 -0.040 0.000 0.457 21 D N 0.265 120.651 120.400 -0.023 0.000 2.964 21 D HA 0.046 4.688 4.640 0.003 0.000 0.234 21 D C -0.676 175.614 176.300 -0.017 0.000 1.223 21 D CA -0.652 53.343 54.000 -0.009 0.000 0.889 21 D CB 2.382 43.180 40.800 -0.003 0.000 1.609 21 D HN -0.699 7.650 8.370 -0.035 0.000 0.523 22 A N 3.310 126.143 122.820 0.022 0.000 1.700 22 A HA -0.356 4.221 4.320 0.111 -0.191 0.334 22 A C -1.748 175.714 177.584 -0.203 0.000 0.978 22 A CA 1.059 53.137 52.037 0.069 0.000 1.490 22 A CB -1.022 18.127 19.000 0.249 0.000 0.700 22 A HN 0.363 8.536 8.150 0.038 0.000 0.210 23 A N 2.915 125.513 122.820 -0.370 0.000 2.393 23 A HA 0.312 4.229 4.320 -0.671 0.000 0.306 23 A C -2.608 174.577 177.584 -0.666 0.000 1.050 23 A CA -2.556 49.156 52.037 -0.543 0.000 0.724 23 A CB 2.211 21.058 19.000 -0.255 0.000 1.248 23 A HN -0.310 7.713 8.150 -0.212 0.000 0.424 24 P HA 0.220 4.618 4.420 -0.218 -0.109 0.276 24 P C -0.974 176.233 177.300 -0.155 0.000 1.264 24 P CA 0.048 62.934 63.100 -0.357 0.000 0.769 24 P CB -0.456 31.128 31.700 -0.193 0.000 0.840 25 I N -0.782 119.740 120.570 -0.080 0.000 3.007 25 I HA 0.340 4.476 4.170 -0.057 0.000 0.333 25 I C -1.492 174.608 176.117 -0.027 0.000 1.489 25 I CA -1.228 60.040 61.300 -0.054 0.000 0.906 25 I CB 0.799 38.765 38.000 -0.056 0.000 1.702 25 I HN 0.383 8.460 8.210 -0.047 0.104 0.548 26 G N 0.206 108.997 108.800 -0.016 0.000 3.021 26 G HA2 0.016 3.968 3.960 -0.015 0.000 0.243 26 G HA3 0.016 3.967 3.960 -0.015 0.000 0.243 26 G C -2.986 171.909 174.900 -0.010 0.000 3.652 26 G CA 0.155 45.247 45.100 -0.013 0.000 0.499 26 G HN -0.463 7.818 8.290 -0.014 0.000 0.342 27 P HA 0.081 4.628 4.420 -0.004 -0.129 0.274 27 P C -1.416 175.874 177.300 -0.017 0.000 1.470 27 P CA -1.142 61.951 63.100 -0.011 0.000 1.001 27 P CB -0.267 31.425 31.700 -0.013 0.000 1.332 28 V N 6.646 126.549 119.914 -0.018 0.000 2.470 28 V HA -0.091 4.019 4.120 -0.017 0.000 0.276 28 V C 0.371 176.462 176.094 -0.005 0.000 1.040 28 V CA -0.500 61.791 62.300 -0.015 0.000 1.008 28 V CB 0.089 31.899 31.823 -0.023 0.000 0.990 28 V HN 0.788 8.870 8.190 -0.022 0.095 0.477 29 T N 9.319 123.868 114.554 -0.008 0.000 2.750 29 T HA -0.000 4.329 4.350 -0.035 0.000 0.286 29 T C -1.697 173.012 174.700 0.015 0.000 0.911 29 T CA -0.055 62.036 62.100 -0.014 0.000 1.130 29 T CB -0.278 68.578 68.868 -0.020 0.000 0.873 29 T HN 0.456 8.689 8.240 -0.010 0.000 0.536 30 V N 8.914 128.847 119.914 0.032 0.000 2.487 30 V HA 0.556 4.914 4.120 0.103 -0.177 0.298 30 V C -1.358 174.788 176.094 0.087 0.000 1.028 30 V CA -2.160 60.209 62.300 0.115 0.000 0.860 30 V CB 2.049 34.029 31.823 0.262 0.000 0.991 30 V HN -0.128 8.057 8.190 -0.008 0.000 0.427 31 Q N 4.732 124.591 119.800 0.099 0.000 2.320 31 Q HA 0.428 4.790 4.340 0.037 0.000 0.268 31 Q C -1.776 174.309 176.000 0.141 0.000 1.023 31 Q CA -2.350 53.498 55.803 0.075 0.000 0.744 31 Q CB 1.913 30.663 28.738 0.019 0.000 1.246 31 Q HN 0.949 9.174 8.270 0.106 0.109 0.462 32 A N 5.540 128.485 122.820 0.208 0.000 2.316 32 A HA 0.180 4.613 4.320 0.189 0.000 0.284 32 A C -1.677 175.991 177.584 0.140 0.000 1.115 32 A CA -0.707 51.455 52.037 0.209 0.000 0.812 32 A CB 1.207 20.384 19.000 0.294 0.000 1.064 32 A HN -0.038 8.260 8.150 0.247 0.000 0.489 33 L N 2.078 123.368 121.223 0.111 0.000 2.409 33 L HA 0.292 4.676 4.340 0.074 0.000 0.272 33 L C 0.374 177.284 176.870 0.067 0.000 0.980 33 L CA -0.154 54.733 54.840 0.078 0.000 0.826 33 L CB 3.278 45.373 42.059 0.061 0.000 1.268 33 L HN 0.382 8.683 8.230 0.118 0.000 0.407 34 G N 3.530 112.362 108.800 0.054 0.000 2.205 34 G HA2 -0.399 3.667 3.960 0.032 0.000 0.261 34 G HA3 -0.399 3.578 3.960 0.029 0.000 0.261 34 G C -0.109 174.809 174.900 0.030 0.000 0.980 34 G CA 1.292 46.414 45.100 0.036 0.000 0.632 34 G HN 0.478 8.801 8.290 0.055 0.000 0.533 35 c N 1.410 120.040 118.600 0.050 0.000 3.025 35 c HA 0.014 4.583 4.570 -0.001 0.000 0.547 35 c C -0.128 173.980 174.090 0.030 0.000 1.058 35 c CA -1.477 54.873 56.329 0.035 0.000 1.164 35 c CB -2.990 39.565 42.510 0.075 0.000 1.405 35 c HN -0.043 8.138 8.230 0.073 0.093 0.610 36 N N 2.721 121.428 118.700 0.011 0.000 2.415 36 N HA -0.086 4.672 4.740 0.030 0.000 0.176 36 N C -0.060 175.443 175.510 -0.013 0.000 1.042 36 N CA 2.130 55.186 53.050 0.010 0.000 0.902 36 N CB 1.028 39.520 38.487 0.008 0.000 0.986 36 N HN -0.238 8.083 8.380 0.001 0.059 0.447 37 A N -2.281 120.516 122.820 -0.039 0.000 2.594 37 A HA 0.206 4.498 4.320 -0.047 0.000 0.292 37 A C -1.517 176.010 177.584 -0.096 0.000 1.026 37 A CA -0.608 51.394 52.037 -0.059 0.000 0.983 37 A CB 0.146 19.110 19.000 -0.060 0.000 1.233 37 A HN -0.164 7.926 8.150 -0.044 0.033 0.519 38 R N -1.431 119.012 120.500 -0.095 0.000 2.686 38 R HA 0.142 4.379 4.340 -0.173 0.000 0.286 38 R C -0.956 175.303 176.300 -0.069 0.000 0.969 38 R CA -1.313 54.707 56.100 -0.134 0.000 0.898 38 R CB 2.495 32.672 30.300 -0.205 0.000 1.183 38 R HN -0.573 7.660 8.270 -0.062 0.000 0.456 39 Q N 4.742 124.524 119.800 -0.030 0.000 2.423 39 Q HA 0.091 4.336 4.340 -0.158 0.000 0.235 39 Q C -1.062 174.949 176.000 0.018 0.000 1.100 39 Q CA -0.587 55.191 55.803 -0.041 0.000 0.908 39 Q CB -0.129 28.638 28.738 0.048 0.000 1.312 39 Q HN 0.498 8.755 8.270 -0.022 0.000 0.497 40 V N 5.408 125.266 119.914 -0.093 0.000 2.557 40 V HA -0.189 4.190 4.120 0.174 -0.155 0.301 40 V C -0.939 175.164 176.094 0.015 0.000 1.026 40 V CA 1.220 63.539 62.300 0.031 0.000 1.137 40 V CB -0.945 30.942 31.823 0.106 0.000 0.917 40 V HN 0.095 8.175 8.190 -0.183 0.000 0.484 41 A N 7.699 130.651 122.820 0.219 0.000 2.422 41 A HA 0.856 5.520 4.320 0.281 -0.176 0.302 41 A C -2.295 175.464 177.584 0.292 0.000 1.041 41 A CA -1.623 50.583 52.037 0.281 0.000 0.708 41 A CB 3.904 23.105 19.000 0.334 0.000 1.257 41 A HN 0.974 9.151 8.150 0.251 0.124 0.414 42 L N 1.849 123.267 121.223 0.325 0.000 2.346 42 L HA 0.747 5.356 4.340 0.151 -0.179 0.274 42 L C -1.245 175.706 176.870 0.135 0.000 1.007 42 L CA -0.810 54.154 54.840 0.206 0.000 0.818 42 L CB 3.872 46.051 42.059 0.201 0.000 1.284 42 L HN 0.319 8.803 8.230 0.422 0.000 0.424 43 K N 0.967 121.341 120.400 -0.044 0.000 2.565 43 K HA 0.308 4.637 4.320 0.016 0.000 0.251 43 K C -1.508 174.873 176.600 -0.366 0.000 0.956 43 K CA -0.750 55.438 56.287 -0.165 0.000 0.809 43 K CB 4.081 36.419 32.500 -0.271 0.000 1.267 43 K HN 0.285 8.497 8.250 -0.062 0.000 0.438 44 A N 4.649 127.114 122.820 -0.591 0.000 2.520 44 A HA -0.012 4.278 4.320 -0.400 -0.209 0.235 44 A C -0.045 177.389 177.584 -0.251 0.000 1.065 44 A CA 0.224 51.992 52.037 -0.448 0.000 0.764 44 A CB 0.554 19.252 19.000 -0.503 0.000 1.002 44 A HN 0.325 7.873 8.150 -1.003 0.000 0.502 45 D N 0.804 121.104 120.400 -0.166 0.000 2.362 45 D HA -0.104 4.480 4.640 -0.093 0.000 0.238 45 D C 1.611 177.926 176.300 0.025 0.000 1.212 45 D CA 1.020 54.973 54.000 -0.078 0.000 0.902 45 D CB 1.731 42.496 40.800 -0.059 0.000 1.180 45 D HN -0.116 8.145 8.370 -0.181 0.000 0.445 46 T N 1.075 115.680 114.554 0.085 0.000 2.869 46 T HA -0.327 4.210 4.350 0.311 0.000 0.270 46 T C 0.778 175.531 174.700 0.089 0.000 1.082 46 T CA 2.588 64.784 62.100 0.159 0.000 1.123 46 T CB -0.072 68.872 68.868 0.127 0.000 0.856 46 T HN 0.475 8.746 8.240 0.052 0.000 0.499 47 D N -1.433 118.983 120.400 0.027 0.000 2.234 47 D HA -0.071 4.608 4.640 0.065 0.000 0.205 47 D C 0.728 176.959 176.300 -0.116 0.000 0.962 47 D CA 1.981 55.988 54.000 0.011 0.000 0.855 47 D CB 0.130 40.934 40.800 0.007 0.000 0.951 47 D HN -0.593 7.896 8.370 0.013 -0.111 0.500 48 N N -2.280 116.242 118.700 -0.297 0.000 2.197 48 N HA 0.059 3.803 4.740 -1.660 0.000 0.201 48 N C -1.571 173.502 175.510 -0.729 0.000 1.148 48 N CA 0.396 52.918 53.050 -0.880 0.000 0.883 48 N CB 2.490 40.638 38.487 -0.565 0.000 1.012 48 N HN -0.509 7.646 8.380 -0.167 0.125 0.507 49 F N 2.720 122.482 119.950 -0.313 0.000 2.402 49 F HA 0.706 5.461 4.527 0.036 -0.207 0.355 49 F C -2.369 173.485 175.800 0.091 0.000 1.123 49 F CA -2.209 55.776 58.000 -0.024 0.000 1.021 49 F CB 2.239 41.269 39.000 0.051 0.000 1.160 49 F HN -0.248 7.987 8.300 -0.014 0.057 0.451 50 E N 8.598 128.705 120.200 -0.155 0.000 2.216 50 E HA 0.283 4.476 4.350 -0.262 0.000 0.260 50 E C -0.825 175.616 176.600 -0.264 0.000 0.880 50 E CA -0.930 55.371 56.400 -0.166 0.000 0.765 50 E CB 1.797 31.583 29.700 0.144 0.000 1.174 50 E HN -0.081 8.302 8.360 0.038 0.000 0.417 51 Q N 2.396 121.976 119.800 -0.366 0.000 2.468 51 Q HA -0.299 3.928 4.340 -0.188 0.000 0.256 51 Q C -0.388 175.492 176.000 -0.201 0.000 0.984 51 Q CA 0.833 56.506 55.803 -0.217 0.000 1.110 51 Q CB -1.300 27.388 28.738 -0.084 0.000 1.527 51 Q HN 0.633 8.655 8.270 -0.414 0.000 0.535 52 G N -3.266 105.366 108.800 -0.279 0.000 2.356 52 G HA2 -0.321 3.649 3.960 0.017 0.000 0.233 52 G HA3 -0.321 3.772 3.960 0.222 0.000 0.233 52 G C -1.968 172.916 174.900 -0.026 0.000 1.105 52 G CA -0.230 44.859 45.100 -0.020 0.000 0.861 52 G HN -0.255 7.627 8.290 -0.553 0.077 0.493 53 K N -2.089 118.313 120.400 0.002 0.000 2.535 53 K HA 0.214 4.627 4.320 -0.033 -0.113 0.251 53 K C -2.036 174.695 176.600 0.219 0.000 0.942 53 K CA -1.452 54.880 56.287 0.075 0.000 0.798 53 K CB 2.748 35.378 32.500 0.217 0.000 1.267 53 K HN -0.612 7.615 8.250 -0.037 0.000 0.434 54 F N 1.714 121.757 119.950 0.156 0.000 2.410 54 F HA 0.431 5.089 4.527 0.002 -0.129 0.349 54 F C -0.512 175.313 175.800 0.042 0.000 1.117 54 F CA -3.115 54.912 58.000 0.046 0.000 1.104 54 F CB 0.599 39.596 39.000 -0.004 0.000 1.122 54 F HN -0.229 8.131 8.300 0.101 0.000 0.483 55 F N 1.034 121.031 119.950 0.079 0.000 2.588 55 F HA 0.917 5.620 4.527 -0.043 -0.203 0.310 55 F C -2.046 173.747 175.800 -0.013 0.000 1.082 55 F CA -2.710 55.255 58.000 -0.058 0.000 0.929 55 F CB 3.704 42.542 39.000 -0.271 0.000 1.254 55 F HN 0.089 8.214 8.300 -0.290 0.000 0.455 56 L N -0.222 121.114 121.223 0.188 0.000 2.292 56 L HA 0.206 4.574 4.340 0.046 0.000 0.284 56 L C -1.137 175.965 176.870 0.387 0.000 1.065 56 L CA -1.376 53.555 54.840 0.152 0.000 0.806 56 L CB -0.258 41.832 42.059 0.052 0.000 1.175 56 L HN 0.187 8.528 8.230 0.184 0.000 0.431 57 I N 3.421 124.187 120.570 0.327 0.000 2.498 57 I HA 0.335 4.760 4.170 0.423 0.000 0.301 57 I C -0.951 175.295 176.117 0.216 0.000 0.984 57 I CA -2.593 58.908 61.300 0.335 0.000 1.204 57 I CB 3.622 41.759 38.000 0.228 0.000 1.362 57 I HN -0.243 8.072 8.210 0.176 0.000 0.471 58 S N 6.572 122.277 115.700 0.009 0.000 2.589 58 S HA 0.120 4.278 4.470 -0.766 -0.148 0.265 58 S C 1.564 176.070 174.600 -0.158 0.000 1.342 58 S CA 0.350 58.340 58.200 -0.349 0.000 1.005 58 S CB 0.262 63.249 63.200 -0.355 0.000 0.909 58 S HN 0.261 8.625 8.310 0.090 0.000 0.555 59 D N 1.825 122.119 120.400 -0.176 0.000 2.224 59 D HA -0.165 4.440 4.640 -0.057 0.000 0.205 59 D C 0.562 176.825 176.300 -0.062 0.000 0.965 59 D CA 2.748 56.695 54.000 -0.088 0.000 0.852 59 D CB 0.428 41.179 40.800 -0.082 0.000 0.947 59 D HN 0.181 8.393 8.370 -0.263 0.000 0.494 60 N N -2.641 116.014 118.700 -0.074 0.000 2.200 60 N HA 0.040 4.761 4.740 -0.031 0.000 0.224 60 N C -1.478 174.012 175.510 -0.033 0.000 1.179 60 N CA -0.919 52.104 53.050 -0.045 0.000 0.877 60 N CB 0.453 38.913 38.487 -0.045 0.000 1.072 60 N HN -0.174 8.102 8.380 -0.110 0.038 0.519 61 N N -1.001 117.679 118.700 -0.034 0.000 2.385 61 N HA -0.345 4.403 4.740 0.014 0.000 0.290 61 N C -1.549 173.955 175.510 -0.009 0.000 1.440 61 N CA 1.112 54.160 53.050 -0.004 0.000 0.633 61 N CB -0.607 37.889 38.487 0.015 0.000 0.927 61 N HN -0.474 7.670 8.380 -0.052 0.205 0.496 62 R N 4.129 124.625 120.500 -0.007 0.000 4.770 62 R HA 0.048 4.389 4.340 0.001 0.000 0.106 62 R C -1.501 174.817 176.300 0.030 0.000 0.672 62 R CA 0.103 56.203 56.100 -0.000 0.000 1.062 62 R CB 1.464 31.751 30.300 -0.022 0.000 1.509 62 R HN -0.015 8.254 8.270 -0.002 0.000 0.407 63 D N 0.462 120.905 120.400 0.071 0.000 2.423 63 D HA 0.259 4.935 4.640 0.060 0.000 0.235 63 D C -2.053 174.376 176.300 0.215 0.000 1.011 63 D CA -0.999 53.074 54.000 0.120 0.000 0.963 63 D CB 3.561 44.450 40.800 0.149 0.000 1.349 63 D HN -0.386 8.016 8.370 0.053 0.000 0.508 64 K N -2.938 117.529 120.400 0.112 0.000 2.426 64 K HA 0.650 5.350 4.320 0.276 -0.214 0.251 64 K C -1.804 174.819 176.600 0.040 0.000 0.941 64 K CA -2.202 54.140 56.287 0.092 0.000 0.808 64 K CB 3.063 35.417 32.500 -0.243 0.000 1.265 64 K HN -0.076 8.203 8.250 0.049 0.000 0.432 65 L N 1.533 122.786 121.223 0.051 0.000 2.376 65 L HA 0.431 4.812 4.340 0.069 0.000 0.275 65 L C -2.079 174.865 176.870 0.124 0.000 0.987 65 L CA -0.795 54.068 54.840 0.038 0.000 0.828 65 L CB 3.436 45.434 42.059 -0.102 0.000 1.249 65 L HN -0.190 8.111 8.230 0.119 0.000 0.409 66 Y N 5.946 126.299 120.300 0.088 0.000 2.436 66 Y HA 0.391 5.300 4.550 0.245 -0.211 0.336 66 Y C -0.067 175.891 175.900 0.097 0.000 1.049 66 Y CA -0.289 57.893 58.100 0.136 0.000 1.294 66 Y CB -0.357 38.155 38.460 0.087 0.000 1.179 66 Y HN 0.436 8.903 8.280 0.312 0.000 0.520 67 V N -0.536 119.483 119.914 0.175 0.000 2.962 67 V HA 0.366 4.554 4.120 0.113 0.000 0.313 67 V C -2.646 173.535 176.094 0.145 0.000 1.099 67 V CA -3.182 59.196 62.300 0.129 0.000 0.971 67 V CB 3.599 35.473 31.823 0.085 0.000 1.028 67 V HN 0.756 8.952 8.190 0.207 0.118 0.430 68 N N -1.105 117.650 118.700 0.092 0.000 2.319 68 N HA 0.183 4.981 4.740 0.098 0.000 0.305 68 N C -0.780 174.664 175.510 -0.110 0.000 1.103 68 N CA -1.491 51.566 53.050 0.012 0.000 0.815 68 N CB 2.645 41.095 38.487 -0.062 0.000 1.288 68 N HN -0.588 7.850 8.380 0.098 0.000 0.493 69 I N -4.514 115.864 120.570 -0.319 0.000 2.664 69 I HA 0.692 4.819 4.170 -0.304 -0.140 0.308 69 I C -0.701 174.880 176.117 -0.893 0.000 0.984 69 I CA -1.031 59.923 61.300 -0.576 0.000 1.213 69 I CB 1.659 39.254 38.000 -0.675 0.000 1.379 69 I HN 0.423 8.462 8.210 -0.285 0.000 0.501 70 R N 1.368 121.515 120.500 -0.588 0.000 2.668 70 R HA 0.426 4.723 4.340 -0.073 0.000 0.272 70 R C -2.691 173.504 176.300 -0.174 0.000 1.019 70 R CA -3.066 52.816 56.100 -0.364 0.000 0.894 70 R CB 3.380 33.223 30.300 -0.761 0.000 1.228 70 R HN -0.240 7.798 8.270 -0.386 0.000 0.460 71 P HA 0.194 4.538 4.420 -0.127 0.000 0.252 71 P C -0.386 176.924 177.300 0.016 0.000 1.265 71 P CA 0.271 63.283 63.100 -0.147 0.000 0.775 71 P CB 0.377 31.862 31.700 -0.358 0.000 1.128 72 M N -3.352 116.272 119.600 0.041 0.000 7.318 72 M HA -0.490 4.095 4.480 0.175 0.000 0.195 72 M C -1.240 175.113 176.300 0.089 0.000 0.480 72 M CA 2.814 58.174 55.300 0.100 0.000 1.311 72 M CB -1.047 31.596 32.600 0.071 0.000 0.422 72 M HN -0.091 8.079 8.290 0.009 0.126 0.290 73 D N -4.269 116.176 120.400 0.075 0.000 3.216 73 D HA 0.202 4.892 4.640 0.084 0.000 0.348 73 D C -0.272 176.083 176.300 0.093 0.000 1.407 73 D CA -0.414 53.632 54.000 0.077 0.000 0.744 73 D CB -0.008 40.826 40.800 0.056 0.000 1.264 73 D HN -0.190 8.201 8.370 0.067 0.019 0.543 74 N N -0.139 118.647 118.700 0.144 0.000 2.531 74 N HA 0.044 4.863 4.740 0.132 0.000 0.223 74 N C -0.296 175.396 175.510 0.304 0.000 1.023 74 N CA 0.775 53.956 53.050 0.218 0.000 1.124 74 N CB 1.845 40.530 38.487 0.330 0.000 1.427 74 N HN 0.018 8.485 8.380 0.145 0.000 0.558 75 S N -0.630 115.306 115.700 0.394 0.000 2.720 75 S HA 0.155 4.767 4.470 0.236 0.000 0.287 75 S C -1.665 173.124 174.600 0.315 0.000 1.168 75 S CA -0.488 57.920 58.200 0.345 0.000 0.832 75 S CB 2.833 66.296 63.200 0.438 0.000 1.166 75 S HN -0.545 8.028 8.310 0.438 0.000 0.493 76 A N 1.433 124.376 122.820 0.206 0.000 2.409 76 A HA 0.134 4.532 4.320 0.130 0.000 0.267 76 A C -1.559 176.095 177.584 0.116 0.000 1.127 76 A CA 0.140 52.255 52.037 0.129 0.000 0.795 76 A CB 0.393 19.416 19.000 0.038 0.000 1.061 76 A HN 0.220 8.466 8.150 0.160 0.000 0.502 77 W N 0.104 121.261 121.300 -0.238 0.000 2.882 77 W HA 0.338 4.736 4.660 -0.438 0.000 0.345 77 W C -0.589 175.650 176.519 -0.467 0.000 1.125 77 W CA -1.746 55.343 57.345 -0.427 0.000 1.167 77 W CB 3.242 32.364 29.460 -0.563 0.000 1.431 77 W HN -0.058 8.219 8.180 0.163 0.000 0.543 78 T N 5.412 119.663 114.554 -0.505 0.000 2.747 78 T HA 0.137 4.266 4.350 -0.367 0.000 0.301 78 T C -0.061 174.290 174.700 -0.581 0.000 0.952 78 T CA 0.142 61.876 62.100 -0.610 0.000 0.983 78 T CB -0.105 68.140 68.868 -1.038 0.000 0.930 78 T HN 0.477 8.304 8.240 -0.687 0.000 0.494 79 T N 6.569 120.971 114.554 -0.254 0.000 2.898 79 T HA -0.133 4.334 4.350 0.196 0.000 0.301 79 T C -1.030 173.621 174.700 -0.081 0.000 1.049 79 T CA 1.334 63.411 62.100 -0.038 0.000 1.095 79 T CB 0.934 69.799 68.868 -0.006 0.000 0.976 79 T HN 0.240 8.362 8.240 -0.197 0.000 0.539 80 D N 4.855 125.263 120.400 0.014 0.000 2.785 80 D HA 0.070 4.668 4.640 -0.071 0.000 0.239 80 D C -1.722 174.504 176.300 -0.123 0.000 1.142 80 D CA 0.278 54.240 54.000 -0.064 0.000 0.734 80 D CB 2.526 43.262 40.800 -0.107 0.000 1.820 80 D HN 0.224 8.672 8.370 0.129 0.000 0.461 81 N N 1.846 120.431 118.700 -0.191 0.000 2.412 81 N HA -0.041 4.498 4.740 -0.336 0.000 0.184 81 N C 0.284 175.363 175.510 -0.718 0.000 1.101 81 N CA 0.981 53.830 53.050 -0.336 0.000 0.881 81 N CB 0.634 39.033 38.487 -0.147 0.000 0.969 81 N HN 0.322 8.620 8.380 -0.136 0.000 0.459 82 G N -3.323 105.177 108.800 -0.499 0.000 2.833 82 G HA2 0.208 4.178 3.960 0.000 0.000 0.214 82 G HA3 0.208 3.901 3.960 -0.444 0.000 0.214 82 G C -1.138 173.611 174.900 -0.251 0.000 1.075 82 G CA 0.049 44.950 45.100 -0.330 0.000 0.799 82 G HN -0.012 8.359 8.290 -0.301 -0.262 0.541 83 V N -3.776 116.008 119.914 -0.218 0.000 2.655 83 V HA 0.227 4.351 4.120 0.007 0.000 0.301 83 V C -2.610 173.506 176.094 0.037 0.000 1.082 83 V CA -2.008 60.223 62.300 -0.115 0.000 0.899 83 V CB 1.365 32.924 31.823 -0.440 0.000 1.014 83 V HN -0.792 7.402 8.190 -0.245 -0.151 0.429 84 F N 8.336 128.295 119.950 0.016 0.000 2.449 84 F HA 0.458 4.918 4.527 -0.111 0.000 0.342 84 F C -2.074 173.832 175.800 0.176 0.000 1.127 84 F CA -2.181 55.853 58.000 0.058 0.000 0.975 84 F CB 3.574 42.676 39.000 0.171 0.000 1.146 84 F HN -0.446 8.027 8.300 0.287 0.000 0.444 85 Y N 1.260 121.307 120.300 -0.422 0.000 2.624 85 Y HA 0.896 5.390 4.550 -0.478 -0.231 0.334 85 Y C -2.819 172.501 175.900 -0.967 0.000 1.155 85 Y CA -2.812 54.952 58.100 -0.560 0.000 1.046 85 Y CB 3.187 41.393 38.460 -0.423 0.000 1.316 85 Y HN -0.050 7.678 8.280 -0.920 0.000 0.457 86 K N 0.300 119.900 120.400 -1.333 0.000 2.183 86 K HA 0.299 3.757 4.320 -1.436 0.000 0.274 86 K C -1.247 174.994 176.600 -0.599 0.000 1.009 86 K CA -1.589 53.812 56.287 -1.476 0.000 0.888 86 K CB 1.212 32.395 32.500 -2.194 0.000 1.078 86 K HN -0.300 7.277 8.250 -1.122 0.000 0.459 87 N N 2.755 121.197 118.700 -0.430 0.000 2.270 87 N HA -0.200 4.523 4.740 -0.029 0.000 0.181 87 N C -0.738 174.680 175.510 -0.153 0.000 1.016 87 N CA 2.175 55.124 53.050 -0.168 0.000 0.870 87 N CB 0.344 38.753 38.487 -0.130 0.000 0.979 87 N HN 0.381 8.450 8.380 -0.517 0.000 0.431 88 D N 1.402 121.678 120.400 -0.207 0.000 2.316 88 D HA 0.112 4.699 4.640 -0.088 0.000 0.245 88 D C -0.993 175.217 176.300 -0.149 0.000 1.171 88 D CA 0.423 54.342 54.000 -0.136 0.000 0.856 88 D CB 0.854 41.595 40.800 -0.099 0.000 1.090 88 D HN -0.255 7.915 8.370 -0.287 0.027 0.476 89 V N 1.016 120.873 119.914 -0.094 0.000 2.614 89 V HA -0.019 4.037 4.120 -0.107 0.000 0.291 89 V C 0.112 176.185 176.094 -0.035 0.000 1.049 89 V CA -1.170 61.084 62.300 -0.077 0.000 1.038 89 V CB 0.430 32.217 31.823 -0.060 0.000 0.980 89 V HN 0.128 8.275 8.190 -0.072 0.000 0.481 90 G N 5.138 113.933 108.800 -0.008 0.000 2.337 90 G HA2 -0.068 3.920 3.960 0.046 0.000 0.298 90 G HA3 -0.068 4.028 3.960 0.028 -0.119 0.298 90 G C -1.612 173.348 174.900 0.099 0.000 1.335 90 G CA 0.054 45.178 45.100 0.039 0.000 0.875 90 G HN -0.366 7.913 8.290 -0.018 0.000 0.579 91 S N 0.416 116.188 115.700 0.120 0.000 2.560 91 S HA -0.105 4.463 4.470 0.163 0.000 0.284 91 S C -0.478 174.303 174.600 0.302 0.000 1.327 91 S CA 2.180 60.480 58.200 0.166 0.000 1.055 91 S CB 0.513 63.778 63.200 0.109 0.000 0.868 91 S HN 0.207 8.572 8.310 0.092 0.000 0.506 92 W N 3.787 125.146 121.300 0.099 0.000 3.005 92 W HA 0.035 4.776 4.660 0.135 0.000 0.343 92 W C -1.671 174.932 176.519 0.139 0.000 1.243 92 W CA 0.591 58.026 57.345 0.150 0.000 1.186 92 W CB 3.084 32.694 29.460 0.251 0.000 1.453 92 W HN -0.031 8.339 8.180 0.317 0.000 0.575 93 G N 1.197 109.692 108.800 -0.507 0.000 3.411 93 G HA2 -0.088 3.741 3.960 -0.218 0.000 0.241 93 G HA3 -0.088 3.877 3.960 -0.266 -0.164 0.241 93 G C -2.375 172.054 174.900 -0.785 0.000 3.906 93 G CA 0.170 44.985 45.100 -0.476 0.000 0.435 93 G HN 0.126 7.759 8.290 -1.094 0.000 0.284 94 G N 1.645 109.682 108.800 -1.272 0.000 2.659 94 G HA2 0.275 3.906 3.960 -0.831 0.000 0.296 94 G HA3 0.275 3.951 3.960 -0.473 0.000 0.296 94 G C -0.762 173.873 174.900 -0.443 0.000 1.369 94 G CA -0.869 43.764 45.100 -0.777 0.000 0.937 94 G HN -0.709 6.382 8.290 -1.997 0.000 0.485 95 T N -0.573 113.853 114.554 -0.213 0.000 2.871 95 T HA -0.149 4.424 4.350 -0.052 -0.254 0.296 95 T C 0.766 175.460 174.700 -0.010 0.000 0.998 95 T CA 0.852 62.906 62.100 -0.076 0.000 1.162 95 T CB -0.044 68.789 68.868 -0.059 0.000 0.947 95 T HN 0.004 8.109 8.240 -0.225 0.000 0.536 96 I N 0.786 121.368 120.570 0.021 0.000 2.312 96 I HA 0.455 4.710 4.170 -0.007 -0.089 0.290 96 I C -0.301 175.800 176.117 -0.028 0.000 1.008 96 I CA -1.577 59.717 61.300 -0.010 0.000 1.226 96 I CB 0.757 38.723 38.000 -0.057 0.000 1.371 96 I HN 0.595 8.720 8.210 0.022 0.098 0.468 97 G N 6.240 115.045 108.800 0.009 0.000 2.651 97 G HA2 0.084 4.128 3.960 0.140 0.000 0.260 97 G HA3 0.084 4.141 3.960 0.030 -0.079 0.260 97 G C -1.954 172.988 174.900 0.069 0.000 1.216 97 G CA -1.233 43.905 45.100 0.064 0.000 0.913 97 G HN 0.147 8.449 8.290 0.020 0.000 0.535 98 I N -0.577 120.063 120.570 0.116 0.000 2.418 98 I HA 0.254 4.574 4.170 0.058 -0.116 0.287 98 I C -0.973 175.293 176.117 0.248 0.000 1.008 98 I CA -0.105 61.263 61.300 0.112 0.000 1.104 98 I CB 2.261 40.273 38.000 0.019 0.000 1.264 98 I HN -0.029 8.243 8.210 0.102 0.000 0.438 99 Y N 7.213 127.477 120.300 -0.061 0.000 2.645 99 Y HA 0.437 5.149 4.550 -0.037 -0.184 0.341 99 Y C -0.351 175.535 175.900 -0.024 0.000 1.234 99 Y CA -2.139 55.937 58.100 -0.040 0.000 1.352 99 Y CB 2.214 40.652 38.460 -0.038 0.000 1.556 99 Y HN 0.804 9.132 8.280 0.269 0.114 0.607 100 V N -1.797 118.203 119.914 0.144 0.000 2.876 100 V HA 0.036 4.202 4.120 0.076 0.000 0.312 100 V C -1.408 174.735 176.094 0.082 0.000 1.085 100 V CA -1.788 60.558 62.300 0.077 0.000 0.945 100 V CB 3.743 35.580 31.823 0.023 0.000 1.017 100 V HN -0.249 8.048 8.190 0.179 0.000 0.428 101 D N 7.739 128.183 120.400 0.073 0.000 2.518 101 D HA 0.126 4.797 4.640 0.052 0.000 0.230 101 D C 0.272 176.588 176.300 0.027 0.000 1.138 101 D CA -1.172 52.861 54.000 0.055 0.000 0.964 101 D CB -0.422 40.419 40.800 0.068 0.000 1.011 101 D HN 0.340 8.759 8.370 0.081 0.000 0.517 102 G N 5.970 114.782 108.800 0.020 0.000 2.221 102 G HA2 -0.432 3.524 3.960 -0.005 0.000 0.265 102 G HA3 -0.432 3.531 3.960 0.005 0.000 0.265 102 G C -0.998 173.902 174.900 -0.000 0.000 1.041 102 G CA 0.391 45.493 45.100 0.004 0.000 0.807 102 G HN -0.184 8.123 8.290 0.029 0.000 0.502 103 Q N -4.710 115.093 119.800 0.005 0.000 0.649 103 Q HA -0.442 3.897 4.340 -0.002 0.000 0.360 103 Q C -2.082 173.917 176.000 -0.001 0.000 1.072 103 Q CA 1.198 57.000 55.803 -0.001 0.000 0.348 103 Q CB -0.885 27.849 28.738 -0.007 0.000 5.452 103 Q HN -0.248 8.005 8.270 0.012 0.024 0.368 104 Q N -0.807 118.990 119.800 -0.004 0.000 1.820 104 Q HA 0.183 4.520 4.340 -0.005 0.000 0.179 104 Q C -0.094 175.905 176.000 -0.002 0.000 0.798 104 Q CA 0.207 56.008 55.803 -0.002 0.000 0.887 104 Q CB 0.989 29.731 28.738 0.006 0.000 1.240 104 Q HN 0.361 8.627 8.270 -0.007 0.000 0.394 105 T N -0.457 114.095 114.554 -0.003 0.000 12.493 105 T HA -0.507 3.842 4.350 -0.002 0.000 0.412 105 T C -0.222 174.481 174.700 0.004 0.000 1.492 105 T CA 2.220 64.320 62.100 -0.000 0.000 2.445 105 T CB -0.871 67.998 68.868 0.001 0.000 2.784 105 T HN 0.320 8.557 8.240 -0.005 0.000 0.755 106 N N 1.866 120.571 118.700 0.008 0.000 2.438 106 N HA -0.339 4.413 4.740 0.020 0.000 0.279 106 N C -2.094 173.434 175.510 0.030 0.000 1.343 106 N CA 0.470 53.531 53.050 0.018 0.000 0.632 106 N CB 0.017 38.511 38.487 0.010 0.000 0.902 106 N HN -0.141 8.119 8.380 0.007 0.124 0.518 107 T N 1.904 116.484 114.554 0.044 0.000 2.817 107 T HA 0.326 4.694 4.350 0.031 0.000 0.293 107 T C -1.786 172.948 174.700 0.058 0.000 0.964 107 T CA -2.371 59.755 62.100 0.044 0.000 1.085 107 T CB -0.054 68.840 68.868 0.043 0.000 0.921 107 T HN -0.163 8.107 8.240 0.050 0.000 0.502 108 P HA -0.065 4.380 4.420 0.042 0.000 0.227 108 P C -1.940 175.389 177.300 0.047 0.000 1.036 108 P CA -0.419 62.705 63.100 0.040 0.000 1.080 108 P CB -1.028 30.686 31.700 0.024 0.000 1.046 109 P HA 0.257 4.689 4.420 0.019 0.000 0.292 109 P C -1.512 175.808 177.300 0.033 0.000 1.304 109 P CA -1.437 61.704 63.100 0.068 0.000 0.848 109 P CB 2.762 34.604 31.700 0.237 0.000 1.260 110 G N -3.017 105.773 108.800 -0.017 0.000 2.906 110 G HA2 -0.060 3.879 3.960 -0.034 0.000 0.200 110 G HA3 -0.060 3.906 3.960 0.010 0.000 0.200 110 G C -1.489 173.405 174.900 -0.011 0.000 1.101 110 G CA 0.633 45.724 45.100 -0.015 0.000 0.760 110 G HN 0.124 8.371 8.290 -0.072 0.000 0.694 111 N N -0.797 117.857 118.700 -0.076 0.000 2.331 111 N HA 0.342 5.230 4.740 0.051 -0.117 0.280 111 N C -2.401 173.026 175.510 -0.139 0.000 1.155 111 N CA 0.000 53.028 53.050 -0.037 0.000 0.822 111 N CB 2.728 41.194 38.487 -0.035 0.000 1.619 111 N HN -0.604 7.681 8.380 -0.160 0.000 0.476 112 Y N -0.263 120.043 120.300 0.011 0.000 2.457 112 Y HA 0.402 5.111 4.550 0.022 -0.145 0.343 112 Y C -1.059 174.843 175.900 0.004 0.000 0.994 112 Y CA -0.954 57.156 58.100 0.016 0.000 1.031 112 Y CB 4.676 43.150 38.460 0.023 0.000 1.246 112 Y HN 0.085 8.458 8.280 0.156 0.000 0.449 113 T N 3.989 118.622 114.554 0.131 0.000 2.886 113 T HA 0.781 5.331 4.350 0.048 -0.171 0.292 113 T C -1.717 173.002 174.700 0.031 0.000 1.012 113 T CA -0.824 61.311 62.100 0.057 0.000 0.982 113 T CB 2.121 71.002 68.868 0.021 0.000 1.018 113 T HN 0.730 9.056 8.240 0.143 0.000 0.451 114 L N 2.283 123.497 121.223 -0.015 0.000 2.436 114 L HA 0.793 5.267 4.340 -0.087 -0.186 0.268 114 L C -2.015 174.796 176.870 -0.098 0.000 0.974 114 L CA -1.433 53.361 54.840 -0.077 0.000 0.826 114 L CB 3.959 45.955 42.059 -0.104 0.000 1.291 114 L HN 0.780 9.001 8.230 -0.014 0.000 0.406 115 T N 4.363 118.846 114.554 -0.118 0.000 2.744 115 T HA 0.416 4.882 4.350 -0.084 -0.166 0.291 115 T C -0.693 173.911 174.700 -0.160 0.000 0.957 115 T CA -0.021 62.014 62.100 -0.108 0.000 1.002 115 T CB 0.486 69.308 68.868 -0.077 0.000 0.919 115 T HN 0.287 8.612 8.240 -0.130 -0.163 0.468 116 L N 7.652 128.787 121.223 -0.146 0.000 2.298 116 L HA 0.557 4.736 4.340 -0.268 0.000 0.284 116 L C -0.786 176.022 176.870 -0.103 0.000 1.013 116 L CA -1.379 53.351 54.840 -0.183 0.000 0.824 116 L CB 1.453 43.401 42.059 -0.185 0.000 1.221 116 L HN 0.866 8.923 8.230 -0.107 0.108 0.418 117 T N 4.736 119.226 114.554 -0.107 0.000 2.882 117 T HA 0.171 4.511 4.350 -0.016 0.000 0.287 117 T C -0.415 174.293 174.700 0.014 0.000 1.014 117 T CA -0.349 61.729 62.100 -0.038 0.000 1.049 117 T CB 1.124 69.966 68.868 -0.044 0.000 1.001 117 T HN 0.492 8.521 8.240 -0.168 0.111 0.525 118 G N -1.288 107.549 108.800 0.062 0.000 2.498 118 G HA2 0.792 4.824 3.960 0.119 0.000 0.312 118 G HA3 0.792 4.949 3.960 0.133 -0.117 0.312 118 G C -2.160 172.821 174.900 0.135 0.000 1.230 118 G CA -1.613 43.556 45.100 0.114 0.000 0.968 118 G HN 0.187 8.511 8.290 0.057 0.000 0.481 119 G N -0.428 108.474 108.800 0.171 0.000 2.441 119 G HA2 0.174 4.476 3.960 0.106 0.000 0.222 119 G HA3 0.174 4.365 3.960 0.184 -0.121 0.222 119 G C -2.621 172.423 174.900 0.240 0.000 1.254 119 G CA 0.759 45.960 45.100 0.169 0.000 0.959 119 G HN -0.563 7.845 8.290 0.196 0.000 0.474 120 Y N -2.909 117.478 120.300 0.145 0.000 2.633 120 Y HA 1.037 5.889 4.550 0.136 -0.221 0.339 120 Y C -2.679 173.338 175.900 0.196 0.000 1.045 120 Y CA -2.985 55.193 58.100 0.130 0.000 1.098 120 Y CB 3.765 42.258 38.460 0.055 0.000 1.296 120 Y HN -0.151 8.034 8.280 -0.159 0.000 0.494 121 W N 0.731 122.111 121.300 0.133 0.000 2.936 121 W HA 0.838 5.654 4.660 -0.114 -0.225 0.338 121 W C -2.677 173.817 176.519 -0.042 0.000 1.121 121 W CA -1.962 55.335 57.345 -0.079 0.000 1.209 121 W CB 4.754 34.019 29.460 -0.325 0.000 1.420 121 W HN 0.228 8.695 8.180 0.478 0.000 0.516 122 A N 4.421 126.856 122.820 -0.642 0.000 2.386 122 A HA 0.450 4.666 4.320 -0.174 0.000 0.311 122 A C -1.145 176.038 177.584 -0.667 0.000 1.068 122 A CA -1.239 50.540 52.037 -0.430 0.000 0.743 122 A CB 3.520 22.391 19.000 -0.215 0.000 1.258 122 A HN 0.422 7.912 8.150 -1.100 0.000 0.429 123 K N -1.808 118.435 120.400 -0.262 0.000 1.789 123 K HA -0.308 3.991 4.320 -0.035 0.000 0.500 123 K C -2.243 174.409 176.600 0.087 0.000 1.852 123 K CA 1.433 57.645 56.287 -0.124 0.000 0.769 123 K CB -0.385 32.009 32.500 -0.178 0.000 1.303 123 K HN 0.455 8.621 8.250 -0.140 0.000 0.656 124 D N -2.303 118.191 120.400 0.156 0.000 2.803 124 D HA 0.085 5.215 4.640 0.816 0.000 0.218 124 D C -0.569 175.935 176.300 0.341 0.000 1.245 124 D CA -0.513 53.739 54.000 0.420 0.000 0.821 124 D CB 1.775 42.759 40.800 0.306 0.000 1.626 124 D HN -0.095 8.301 8.370 0.042 0.000 0.487 125 N N -0.325 118.677 118.700 0.503 0.000 2.765 125 N HA -0.454 4.508 4.740 0.371 0.000 0.248 125 N C -0.495 175.165 175.510 0.249 0.000 1.063 125 N CA 1.974 55.225 53.050 0.336 0.000 0.862 125 N CB -0.235 38.368 38.487 0.193 0.000 1.145 125 N HN 0.577 9.370 8.380 0.690 0.000 0.581 126 K N -2.332 118.168 120.400 0.167 0.000 2.373 126 K HA 0.030 4.385 4.320 0.059 0.000 0.202 126 K C -0.699 175.885 176.600 -0.027 0.000 1.025 126 K CA -0.458 55.842 56.287 0.020 0.000 1.115 126 K CB 0.033 32.485 32.500 -0.081 0.000 0.858 126 K HN -0.363 7.904 8.250 0.195 0.101 0.525 127 Q N -1.613 118.251 119.800 0.106 0.000 2.468 127 Q HA -0.244 4.446 4.340 0.583 0.000 0.289 127 Q C -0.661 175.233 176.000 -0.176 0.000 1.299 127 Q CA 0.139 56.059 55.803 0.195 0.000 0.838 127 Q CB -1.080 27.839 28.738 0.300 0.000 1.195 127 Q HN 0.060 8.474 8.270 0.376 0.082 0.456 128 G N -1.016 107.184 108.800 -1.001 0.000 3.213 128 G HA2 0.120 3.609 3.960 -1.025 0.000 0.263 128 G HA3 0.120 3.750 3.960 -0.550 0.000 0.263 128 G C -1.954 172.485 174.900 -0.769 0.000 0.829 128 G CA -0.689 43.873 45.100 -0.896 0.000 1.983 128 G HN 0.431 7.716 8.290 -1.664 0.007 0.616 129 F N 0.465 120.157 119.950 -0.430 0.000 2.457 129 F HA 1.077 5.676 4.527 -0.190 -0.186 0.330 129 F C -0.990 174.601 175.800 -0.349 0.000 1.069 129 F CA -3.865 54.006 58.000 -0.214 0.000 1.009 129 F CB 2.511 41.540 39.000 0.049 0.000 1.276 129 F HN -0.433 7.731 8.300 -0.134 0.056 0.492 130 T N 0.666 114.950 114.554 -0.450 0.000 3.237 130 T HA 0.293 4.299 4.350 -0.572 0.000 0.319 130 T C -2.910 171.656 174.700 -0.223 0.000 1.037 130 T CA -1.536 60.227 62.100 -0.561 0.000 1.048 130 T CB 0.951 69.232 68.868 -0.979 0.000 1.081 130 T HN -0.059 8.073 8.240 -0.180 0.000 0.455 131 P HA 0.257 4.897 4.420 0.089 -0.167 0.263 131 P C -0.863 176.461 177.300 0.040 0.000 1.276 131 P CA -0.444 62.678 63.100 0.037 0.000 0.986 131 P CB 0.065 31.793 31.700 0.047 0.000 1.105 132 S N 5.762 121.511 115.700 0.081 0.000 2.128 132 S HA 0.269 4.801 4.470 0.103 0.000 0.157 132 S C -0.882 173.794 174.600 0.126 0.000 1.650 132 S CA -0.432 57.844 58.200 0.127 0.000 1.269 132 S CB 0.559 63.900 63.200 0.235 0.000 1.227 132 S HN -0.085 8.277 8.310 0.088 0.000 0.405 133 G N 1.263 110.122 108.800 0.098 0.000 2.601 133 G HA2 0.252 4.354 3.960 0.110 0.000 0.080 133 G HA3 0.252 4.282 3.960 0.091 -0.016 0.080 133 G C -2.177 172.765 174.900 0.071 0.000 1.046 133 G CA 0.678 45.834 45.100 0.093 0.000 1.143 133 G HN -0.426 7.914 8.290 0.083 0.000 0.507 134 T N 1.136 115.731 114.554 0.067 0.000 2.900 134 T HA 0.305 4.681 4.350 0.043 0.000 0.303 134 T C -0.795 173.928 174.700 0.039 0.000 1.142 134 T CA -1.607 60.522 62.100 0.048 0.000 1.007 134 T CB 3.233 72.126 68.868 0.042 0.000 1.156 134 T HN -0.249 8.039 8.240 0.079 0.000 0.490 135 T N 4.411 118.979 114.554 0.024 0.000 2.743 135 T HA 0.158 4.663 4.350 0.003 -0.153 0.293 135 T C 0.001 174.700 174.700 -0.002 0.000 0.945 135 T CA 0.035 62.138 62.100 0.006 0.000 1.030 135 T CB 0.559 69.426 68.868 -0.001 0.000 0.912 135 T HN 0.096 8.350 8.240 0.024 0.000 0.483 136 G N 5.698 114.491 108.800 -0.012 0.000 2.437 136 G HA2 0.278 4.230 3.960 -0.013 0.000 0.319 136 G HA3 0.278 4.234 3.960 -0.006 0.000 0.319 136 G C -1.825 173.055 174.900 -0.032 0.000 1.158 136 G CA -1.364 43.727 45.100 -0.015 0.000 0.899 136 G HN 0.644 8.830 8.290 -0.018 0.093 0.502 137 T N 2.643 117.181 114.554 -0.027 0.000 2.864 137 T HA 0.433 4.896 4.350 -0.043 -0.139 0.310 137 T C -0.698 173.985 174.700 -0.028 0.000 1.040 137 T CA -1.175 60.907 62.100 -0.031 0.000 0.977 137 T CB 0.926 69.783 68.868 -0.019 0.000 0.976 137 T HN -0.030 8.199 8.240 -0.019 0.000 0.459 138 T N 8.761 123.293 114.554 -0.037 0.000 2.806 138 T HA 0.318 4.655 4.350 -0.022 0.000 0.290 138 T C -1.188 173.506 174.700 -0.011 0.000 0.966 138 T CA -0.389 61.694 62.100 -0.029 0.000 1.060 138 T CB 0.635 69.475 68.868 -0.046 0.000 0.927 138 T HN 0.801 9.009 8.240 -0.052 0.000 0.485 139 K N 6.070 126.470 120.400 0.001 0.000 2.292 139 K HA 0.688 5.182 4.320 0.032 -0.154 0.257 139 K C -2.220 174.398 176.600 0.029 0.000 0.940 139 K CA -1.010 55.289 56.287 0.020 0.000 0.811 139 K CB 3.519 36.028 32.500 0.015 0.000 1.120 139 K HN 0.645 8.893 8.250 -0.004 0.000 0.428 140 L N 5.893 127.152 121.223 0.060 0.000 2.313 140 L HA 0.425 4.785 4.340 0.033 0.000 0.283 140 L C -2.249 174.675 176.870 0.090 0.000 1.013 140 L CA -1.160 53.717 54.840 0.061 0.000 0.816 140 L CB 3.683 45.773 42.059 0.052 0.000 1.236 140 L HN 0.669 8.845 8.230 0.089 0.107 0.419 141 T N 8.824 123.415 114.554 0.062 0.000 2.799 141 T HA 0.249 4.642 4.350 0.072 0.000 0.286 141 T C -0.762 173.979 174.700 0.068 0.000 0.973 141 T CA -0.263 61.874 62.100 0.061 0.000 1.035 141 T CB 0.941 69.829 68.868 0.033 0.000 0.932 141 T HN -0.124 8.141 8.240 0.042 0.000 0.469 142 V N 6.406 126.371 119.914 0.085 0.000 2.409 142 V HA 0.342 4.497 4.120 0.057 0.000 0.290 142 V C -1.210 174.917 176.094 0.055 0.000 1.017 142 V CA -1.737 60.612 62.300 0.081 0.000 0.841 142 V CB 0.114 32.025 31.823 0.146 0.000 1.003 142 V HN -0.174 8.068 8.190 0.086 0.000 0.426 143 T N 0.000 114.575 114.554 0.035 0.000 3.816 143 T HA 0.000 4.360 4.350 0.017 0.000 0.228 143 T CA 0.000 62.114 62.100 0.024 0.000 1.349 143 T CB 0.000 68.883 68.868 0.025 0.000 0.612 143 T HN 0.000 8.258 8.240 0.030 0.000 0.658