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 2jcq_1_A DATA FIRST_RESID 25 DATA SEQUENCE QIDLNVTcRY AGVFHVEKNG RYSISRTEAA DLcQAFNSTL PTMDQMKLAL DATA SEQUENCE SKGFETcRYG FIEGNVVIPR IHPNAIcAAN HTGVYILVTS NTSHYDTYcF DATA SEQUENCE NASAPPEEDc TSVTDLPNSF DGPVTITIVN RDGTRYSKKG EYRTHQEDID 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 25 Q HA 0.000 4.353 4.340 0.021 0.000 0.214 25 Q C 0.000 176.022 176.000 0.036 0.000 1.003 25 Q CA 0.000 55.816 55.803 0.023 0.000 1.022 25 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 26 I N 4.824 125.425 120.570 0.052 0.000 2.466 26 I HA 0.240 4.588 4.170 0.075 -0.133 0.289 26 I C -2.194 173.968 176.117 0.075 0.000 1.026 26 I CA -0.562 60.787 61.300 0.080 0.000 1.078 26 I CB 3.694 41.777 38.000 0.138 0.000 1.249 26 I HN 0.467 8.706 8.210 0.050 0.000 0.429 27 D N 6.857 127.299 120.400 0.070 0.000 2.217 27 D HA 0.654 5.509 4.640 0.065 -0.177 0.243 27 D C -1.127 175.216 176.300 0.071 0.000 1.054 27 D CA -1.157 52.882 54.000 0.065 0.000 0.838 27 D CB 2.527 43.358 40.800 0.053 0.000 1.162 27 D HN 0.156 8.875 8.370 0.069 -0.307 0.472 28 L N 3.200 124.471 121.223 0.080 0.000 2.318 28 L HA 0.408 4.952 4.340 0.073 -0.160 0.277 28 L C -1.306 175.624 176.870 0.100 0.000 1.008 28 L CA -1.327 53.569 54.840 0.094 0.000 0.846 28 L CB 1.277 43.416 42.059 0.134 0.000 1.220 28 L HN 0.577 8.857 8.230 0.084 0.000 0.423 29 N N 4.923 123.663 118.700 0.067 0.000 2.444 29 N HA 0.555 5.558 4.740 0.085 -0.211 0.271 29 N C -0.729 174.826 175.510 0.075 0.000 1.069 29 N CA 0.700 53.795 53.050 0.074 0.000 0.965 29 N CB 1.790 40.319 38.487 0.070 0.000 1.092 29 N HN 0.245 8.653 8.380 0.046 0.000 0.476 30 V N 0.235 120.210 119.914 0.101 0.000 2.769 30 V HA 1.101 5.518 4.120 0.139 -0.213 0.312 30 V C -0.119 176.068 176.094 0.155 0.000 1.061 30 V CA -2.961 59.410 62.300 0.118 0.000 0.931 30 V CB 3.506 35.349 31.823 0.033 0.000 1.010 30 V HN 0.089 8.337 8.190 0.098 0.000 0.433 31 T N -1.076 113.634 114.554 0.259 0.000 2.862 31 T HA 0.221 4.712 4.350 0.234 0.000 0.276 31 T C 0.579 175.364 174.700 0.141 0.000 0.974 31 T CA -1.915 60.351 62.100 0.277 0.000 0.966 31 T CB 1.513 70.678 68.868 0.495 0.000 1.072 31 T HN -0.105 8.340 8.240 0.341 0.000 0.538 32 c N 1.045 119.723 118.600 0.131 0.000 2.692 32 c HA -0.139 4.455 4.570 -0.123 -0.098 0.409 32 c C 0.661 174.694 174.090 -0.095 0.000 1.284 32 c CA 1.779 58.081 56.329 -0.046 0.000 1.909 32 c CB -0.410 42.035 42.510 -0.109 0.000 2.713 32 c HN 0.507 8.847 8.230 0.183 0.000 0.649 33 R N -0.322 120.002 120.500 -0.292 0.000 2.404 33 R HA 0.424 4.908 4.340 -0.116 -0.213 0.291 33 R C -0.859 175.151 176.300 -0.483 0.000 1.025 33 R CA -1.701 54.244 56.100 -0.260 0.000 0.991 33 R CB 1.450 31.612 30.300 -0.231 0.000 1.053 33 R HN 0.023 8.099 8.270 -0.323 0.000 0.479 34 Y N 1.565 121.748 120.300 -0.195 0.000 2.332 34 Y HA 0.226 4.902 4.550 -0.059 -0.161 0.326 34 Y C -0.183 175.685 175.900 -0.052 0.000 0.978 34 Y CA -1.285 56.743 58.100 -0.120 0.000 1.205 34 Y CB 1.677 40.047 38.460 -0.149 0.000 1.131 34 Y HN 0.240 8.477 8.280 -0.071 0.000 0.462 35 A N 5.126 128.002 122.820 0.093 0.000 2.704 35 A HA -0.377 4.135 4.320 0.100 -0.132 0.299 35 A C -0.299 177.421 177.584 0.227 0.000 1.507 35 A CA 1.054 53.167 52.037 0.128 0.000 0.776 35 A CB -1.883 17.194 19.000 0.128 0.000 1.027 35 A HN 0.584 8.763 8.150 0.048 0.000 0.475 36 G N -5.920 102.960 108.800 0.134 0.000 2.225 36 G HA2 -0.382 3.756 3.960 0.157 0.000 0.254 36 G HA3 -0.382 3.573 3.960 -0.008 0.000 0.254 36 G C -0.521 174.539 174.900 0.267 0.000 0.988 36 G CA 0.138 45.317 45.100 0.132 0.000 0.625 36 G HN 0.382 8.690 8.290 0.041 0.007 0.527 37 V N 3.467 123.529 119.914 0.247 0.000 2.509 37 V HA 0.834 5.346 4.120 0.291 -0.218 0.284 37 V C -1.030 175.078 176.094 0.024 0.000 1.047 37 V CA 0.258 62.663 62.300 0.173 0.000 0.952 37 V CB 0.602 32.464 31.823 0.064 0.000 0.988 37 V HN -0.646 7.484 8.190 0.173 0.164 0.469 38 F N 2.288 122.200 119.950 -0.064 0.000 2.643 38 F HA 0.720 5.164 4.527 -0.137 0.000 0.314 38 F C -2.642 173.352 175.800 0.322 0.000 1.096 38 F CA -2.508 55.488 58.000 -0.005 0.000 0.953 38 F CB 3.765 42.710 39.000 -0.091 0.000 1.345 38 F HN 0.606 8.918 8.300 0.021 0.000 0.468 39 H N 0.966 120.287 119.070 0.418 0.000 2.472 39 H HA 0.600 5.237 4.556 -0.102 -0.142 0.338 39 H C -1.636 173.722 175.328 0.050 0.000 1.133 39 H CA -1.666 54.466 56.048 0.140 0.000 1.216 39 H CB 3.451 33.370 29.762 0.261 0.000 1.497 39 H HN 0.251 8.957 8.280 0.710 0.000 0.500 40 V N 5.702 125.222 119.914 -0.657 0.000 2.531 40 V HA 0.636 4.808 4.120 -0.276 -0.217 0.301 40 V C -2.246 173.491 176.094 -0.594 0.000 1.034 40 V CA -1.483 60.550 62.300 -0.444 0.000 0.865 40 V CB 2.944 34.654 31.823 -0.189 0.000 0.995 40 V HN 0.646 8.385 8.190 -0.752 0.000 0.424 41 E N 6.912 126.897 120.200 -0.358 0.000 2.187 41 E HA 0.372 4.626 4.350 -0.160 0.000 0.268 41 E C -2.162 174.417 176.600 -0.035 0.000 0.896 41 E CA -1.829 54.471 56.400 -0.167 0.000 0.766 41 E CB 3.835 33.501 29.700 -0.055 0.000 1.142 41 E HN 0.225 8.443 8.360 -0.236 0.000 0.408 42 K N 7.372 127.781 120.400 0.014 0.000 2.240 42 K HA 0.464 5.001 4.320 0.058 -0.181 0.271 42 K C -0.094 176.541 176.600 0.058 0.000 1.018 42 K CA -0.645 55.677 56.287 0.058 0.000 0.874 42 K CB 1.163 33.722 32.500 0.099 0.000 1.098 42 K HN 0.505 8.769 8.250 0.023 0.000 0.458 43 N N 6.565 125.298 118.700 0.055 0.000 2.725 43 N HA -0.289 4.478 4.740 0.045 0.000 0.249 43 N C -0.087 175.443 175.510 0.033 0.000 1.103 43 N CA 1.303 54.382 53.050 0.048 0.000 0.707 43 N CB -1.172 37.349 38.487 0.058 0.000 1.043 43 N HN 0.777 9.190 8.380 0.057 0.000 0.553 44 G N -5.264 103.548 108.800 0.020 0.000 2.168 44 G HA2 -0.521 3.443 3.960 0.006 0.000 0.257 44 G HA3 -0.521 3.543 3.960 -0.003 -0.106 0.257 44 G C -1.097 173.788 174.900 -0.024 0.000 0.997 44 G CA 0.531 45.631 45.100 0.001 0.000 0.708 44 G HN 0.355 8.629 8.290 0.022 0.029 0.520 45 R N -2.455 118.033 120.500 -0.020 0.000 2.710 45 R HA 0.190 4.475 4.340 -0.093 0.000 0.270 45 R C -1.903 174.402 176.300 0.009 0.000 1.021 45 R CA -1.701 54.381 56.100 -0.030 0.000 0.889 45 R CB 3.481 33.801 30.300 0.033 0.000 1.243 45 R HN -0.781 7.463 8.270 0.001 0.027 0.464 46 Y N 0.715 121.063 120.300 0.080 0.000 2.754 46 Y HA -0.161 4.604 4.550 0.104 -0.153 0.349 46 Y C 0.794 176.751 175.900 0.094 0.000 1.179 46 Y CA 1.239 59.389 58.100 0.085 0.000 1.538 46 Y CB 0.072 38.566 38.460 0.057 0.000 1.200 46 Y HN 0.190 8.477 8.280 0.011 0.000 0.522 47 S N 2.859 118.723 115.700 0.273 0.000 2.976 47 S HA 0.196 4.879 4.470 0.355 0.000 0.252 47 S C -0.666 174.054 174.600 0.199 0.000 0.940 47 S CA -0.303 58.057 58.200 0.267 0.000 1.283 47 S CB 2.059 65.371 63.200 0.185 0.000 1.194 47 S HN 0.075 8.544 8.310 0.265 0.000 0.662 48 I N 4.558 125.208 120.570 0.134 0.000 2.378 48 I HA 0.308 4.482 4.170 0.007 0.000 0.291 48 I C -0.764 175.301 176.117 -0.087 0.000 0.992 48 I CA -0.887 60.449 61.300 0.060 0.000 1.154 48 I CB 2.470 40.594 38.000 0.206 0.000 1.315 48 I HN -0.315 8.017 8.210 0.202 0.000 0.448 49 S N 6.377 121.834 115.700 -0.405 0.000 2.645 49 S HA 0.318 4.573 4.470 -0.360 0.000 0.266 49 S C 0.979 175.351 174.600 -0.380 0.000 1.258 49 S CA -1.288 56.677 58.200 -0.393 0.000 0.990 49 S CB 2.111 65.090 63.200 -0.369 0.000 0.967 49 S HN 0.390 8.477 8.310 -0.370 0.000 0.556 50 R N 1.094 121.264 120.500 -0.550 0.000 2.096 50 R HA -0.295 2.929 4.340 -1.859 0.000 0.235 50 R C 1.756 177.753 176.300 -0.504 0.000 1.127 50 R CA 3.373 58.896 56.100 -0.961 0.000 0.968 50 R CB -0.585 29.368 30.300 -0.579 0.000 0.861 50 R HN 0.853 8.942 8.270 -0.303 0.000 0.440 51 T N -3.913 110.435 114.554 -0.344 0.000 2.812 51 T HA -0.293 3.907 4.350 -0.250 0.000 0.264 51 T C 1.519 176.150 174.700 -0.116 0.000 1.042 51 T CA 3.871 65.796 62.100 -0.292 0.000 1.140 51 T CB -0.857 67.651 68.868 -0.601 0.000 0.870 51 T HN -0.144 7.904 8.240 -0.320 0.000 0.445 52 E N 2.534 122.678 120.200 -0.094 0.000 2.110 52 E HA -0.404 4.026 4.350 0.133 0.000 0.193 52 E C 1.491 178.136 176.600 0.075 0.000 0.988 52 E CA 2.844 59.277 56.400 0.054 0.000 0.804 52 E CB -0.101 29.638 29.700 0.065 0.000 0.745 52 E HN -0.536 7.734 8.360 -0.150 0.000 0.458 53 A N -0.394 122.391 122.820 -0.059 0.000 1.877 53 A HA -0.416 3.935 4.320 0.052 0.000 0.216 53 A C 1.605 179.192 177.584 0.006 0.000 1.186 53 A CA 3.436 55.458 52.037 -0.026 0.000 0.620 53 A CB -0.753 18.155 19.000 -0.152 0.000 0.822 53 A HN -0.070 7.973 8.150 -0.179 0.000 0.443 54 A N -2.011 120.789 122.820 -0.032 0.000 1.883 54 A HA -0.433 3.907 4.320 0.034 0.000 0.217 54 A C 1.797 179.438 177.584 0.095 0.000 1.186 54 A CA 3.209 55.263 52.037 0.029 0.000 0.624 54 A CB -0.754 18.255 19.000 0.014 0.000 0.822 54 A HN -0.520 7.568 8.150 -0.103 0.000 0.444 55 D N -0.909 119.577 120.400 0.143 0.000 2.144 55 D HA -0.239 4.525 4.640 0.206 0.000 0.199 55 D C 2.275 178.697 176.300 0.204 0.000 0.984 55 D CA 3.121 57.255 54.000 0.224 0.000 0.834 55 D CB -0.348 40.639 40.800 0.310 0.000 0.955 55 D HN -0.545 7.905 8.370 0.134 0.000 0.465 56 L N 0.107 121.410 121.223 0.134 0.000 2.027 56 L HA -0.256 3.842 4.340 -0.403 0.000 0.206 56 L C 1.462 178.361 176.870 0.048 0.000 1.074 56 L CA 3.077 57.851 54.840 -0.110 0.000 0.745 56 L CB -0.270 41.719 42.059 -0.116 0.000 0.898 56 L HN -0.073 8.250 8.230 0.154 0.000 0.433 57 c N -2.074 116.597 118.600 0.117 0.000 2.413 57 c HA -0.472 4.254 4.570 0.260 0.000 0.276 57 c C 2.234 176.428 174.090 0.174 0.000 1.236 57 c CA 4.128 60.559 56.329 0.170 0.000 1.735 57 c CB -0.797 41.770 42.510 0.094 0.000 2.031 57 c HN -0.109 8.175 8.230 0.089 0.000 0.474 58 Q N 1.148 121.022 119.800 0.123 0.000 2.135 58 Q HA -0.285 4.234 4.340 0.111 -0.113 0.204 58 Q C 2.160 178.212 176.000 0.087 0.000 0.981 58 Q CA 2.620 58.490 55.803 0.112 0.000 0.856 58 Q CB -0.753 28.057 28.738 0.121 0.000 0.902 58 Q HN -0.267 8.072 8.270 0.116 0.000 0.425 59 A N -2.171 120.664 122.820 0.024 0.000 2.015 59 A HA -0.106 4.261 4.320 -0.037 -0.069 0.219 59 A C 0.588 178.061 177.584 -0.184 0.000 1.163 59 A CA 2.243 54.214 52.037 -0.109 0.000 0.646 59 A CB -0.499 18.345 19.000 -0.260 0.000 0.806 59 A HN -0.359 7.804 8.150 0.021 0.000 0.448 60 F N -2.442 117.514 119.950 0.011 0.000 2.693 60 F HA -0.027 4.507 4.527 0.012 0.000 0.303 60 F C -0.255 175.567 175.800 0.036 0.000 1.143 60 F CA -0.242 57.784 58.000 0.043 0.000 1.389 60 F CB -0.155 38.951 39.000 0.176 0.000 1.060 60 F HN -0.682 7.563 8.300 0.135 0.136 0.535 61 N N -1.615 117.175 118.700 0.150 0.000 2.714 61 N HA -0.459 4.491 4.740 0.080 -0.162 0.252 61 N C -1.384 174.182 175.510 0.093 0.000 1.014 61 N CA 2.111 55.217 53.050 0.094 0.000 0.735 61 N CB -2.071 36.446 38.487 0.050 0.000 0.924 61 N HN 0.062 8.270 8.380 0.107 0.237 0.540 62 S N -4.018 111.763 115.700 0.134 0.000 2.697 62 S HA 0.602 5.187 4.470 0.036 -0.094 0.289 62 S C -1.665 173.007 174.600 0.119 0.000 1.149 62 S CA -0.692 57.573 58.200 0.108 0.000 0.850 62 S CB 4.198 67.507 63.200 0.180 0.000 1.151 62 S HN -0.189 8.218 8.310 0.162 0.000 0.491 63 T N -1.890 112.752 114.554 0.145 0.000 2.901 63 T HA 0.388 4.814 4.350 0.127 0.000 0.293 63 T C -1.247 173.549 174.700 0.161 0.000 1.084 63 T CA -2.195 60.001 62.100 0.159 0.000 1.008 63 T CB 2.556 71.541 68.868 0.196 0.000 1.170 63 T HN 0.116 8.454 8.240 0.164 0.000 0.509 64 L N 2.013 123.311 121.223 0.125 0.000 2.499 64 L HA 0.191 4.608 4.340 0.129 0.000 0.273 64 L C -1.271 175.680 176.870 0.135 0.000 1.195 64 L CA -0.673 54.242 54.840 0.126 0.000 0.882 64 L CB -0.431 41.690 42.059 0.103 0.000 1.133 64 L HN 0.510 8.804 8.230 0.107 0.000 0.483 65 P HA 0.332 4.937 4.420 0.043 -0.159 0.269 65 P C -0.163 177.138 177.300 0.002 0.000 1.215 65 P CA -0.698 62.440 63.100 0.064 0.000 0.780 65 P CB 0.883 32.625 31.700 0.070 0.000 0.898 66 T N -0.762 113.744 114.554 -0.080 0.000 2.828 66 T HA 0.129 4.459 4.350 -0.034 0.000 0.290 66 T C 1.369 176.025 174.700 -0.073 0.000 1.019 66 T CA -1.569 60.489 62.100 -0.069 0.000 1.031 66 T CB 1.598 70.409 68.868 -0.094 0.000 1.001 66 T HN 0.107 8.562 8.240 -0.154 -0.308 0.531 67 M N 1.029 120.595 119.600 -0.057 0.000 2.082 67 M HA -0.423 4.021 4.480 -0.061 0.000 0.258 67 M C 1.321 177.578 176.300 -0.071 0.000 1.069 67 M CA 3.844 59.107 55.300 -0.061 0.000 1.102 67 M CB -0.474 32.095 32.600 -0.052 0.000 1.336 67 M HN 0.825 9.087 8.290 -0.046 0.000 0.404 68 D N -3.407 116.946 120.400 -0.078 0.000 2.144 68 D HA -0.260 4.341 4.640 -0.064 0.000 0.200 68 D C 2.874 179.111 176.300 -0.105 0.000 0.978 68 D CA 3.712 57.664 54.000 -0.080 0.000 0.833 68 D CB -0.788 39.967 40.800 -0.075 0.000 0.961 68 D HN 0.212 8.536 8.370 -0.076 0.000 0.470 69 Q N -0.587 119.115 119.800 -0.164 0.000 2.084 69 Q HA -0.312 3.892 4.340 -0.226 0.000 0.202 69 Q C 2.452 178.384 176.000 -0.113 0.000 0.978 69 Q CA 2.940 58.605 55.803 -0.229 0.000 0.844 69 Q CB 0.054 28.504 28.738 -0.480 0.000 0.898 69 Q HN -0.464 7.701 8.270 -0.176 0.000 0.426 70 M N 0.624 120.175 119.600 -0.081 0.000 2.229 70 M HA -0.298 4.189 4.480 0.011 0.000 0.264 70 M C 1.201 177.490 176.300 -0.018 0.000 1.063 70 M CA 1.875 57.155 55.300 -0.033 0.000 1.114 70 M CB -0.424 32.130 32.600 -0.077 0.000 1.387 70 M HN -0.135 8.099 8.290 -0.093 0.000 0.420 71 K N -0.809 119.567 120.400 -0.040 0.000 2.057 71 K HA -0.365 3.936 4.320 -0.032 0.000 0.206 71 K C 2.420 179.014 176.600 -0.011 0.000 1.050 71 K CA 3.755 60.023 56.287 -0.030 0.000 0.935 71 K CB -0.249 32.228 32.500 -0.038 0.000 0.715 71 K HN -0.094 8.123 8.250 -0.054 0.000 0.439 72 L N -0.851 120.365 121.223 -0.012 0.000 2.056 72 L HA -0.240 4.105 4.340 0.009 0.000 0.207 72 L C 1.321 178.219 176.870 0.048 0.000 1.078 72 L CA 2.575 57.421 54.840 0.010 0.000 0.749 72 L CB -0.247 41.811 42.059 -0.002 0.000 0.901 72 L HN -0.503 7.709 8.230 -0.029 0.000 0.433 73 A N -1.080 121.780 122.820 0.066 0.000 1.883 73 A HA -0.407 4.004 4.320 0.153 0.000 0.217 73 A C 2.083 179.747 177.584 0.134 0.000 1.186 73 A CA 3.041 55.155 52.037 0.128 0.000 0.624 73 A CB -0.582 18.490 19.000 0.120 0.000 0.822 73 A HN -0.435 7.742 8.150 0.045 0.000 0.444 74 L N -1.019 120.263 121.223 0.097 0.000 1.997 74 L HA -0.309 4.225 4.340 0.002 -0.193 0.216 74 L C 2.129 178.995 176.870 -0.007 0.000 1.074 74 L CA 2.824 57.673 54.840 0.015 0.000 0.763 74 L CB -0.207 41.835 42.059 -0.029 0.000 0.890 74 L HN -0.032 8.251 8.230 0.088 0.000 0.434 75 S N -1.598 114.109 115.700 0.011 0.000 2.442 75 S HA -0.266 4.199 4.470 -0.009 0.000 0.236 75 S C 1.151 175.774 174.600 0.038 0.000 1.007 75 S CA 2.794 61.001 58.200 0.011 0.000 0.965 75 S CB -0.163 63.044 63.200 0.012 0.000 0.773 75 S HN -0.297 8.023 8.310 0.018 0.000 0.504 76 K N -0.772 119.677 120.400 0.083 0.000 2.404 76 K HA 0.119 4.515 4.320 0.127 0.000 0.194 76 K C 0.480 177.201 176.600 0.202 0.000 1.023 76 K CA -0.980 55.401 56.287 0.158 0.000 1.094 76 K CB 0.116 32.760 32.500 0.241 0.000 0.841 76 K HN -0.684 7.457 8.250 0.091 0.165 0.523 77 G N -1.987 106.831 108.800 0.031 0.000 2.183 77 G HA2 -0.248 3.760 3.960 0.079 0.000 0.168 77 G HA3 -0.248 3.687 3.960 -0.042 0.000 0.168 77 G C -1.017 173.612 174.900 -0.452 0.000 1.008 77 G CA -0.334 44.724 45.100 -0.070 0.000 0.677 77 G HN -0.164 7.855 8.290 -0.008 0.267 0.498 78 F N 4.308 123.766 119.950 -0.820 0.000 2.445 78 F HA 0.086 3.749 4.527 -1.440 0.000 0.359 78 F C -2.160 173.397 175.800 -0.405 0.000 1.101 78 F CA -0.976 56.459 58.000 -0.943 0.000 1.177 78 F CB 0.606 39.252 39.000 -0.590 0.000 1.110 78 F HN -0.782 7.360 8.300 -0.263 0.000 0.522 79 E N 5.662 125.545 120.200 -0.528 0.000 2.390 79 E HA 0.584 4.670 4.350 -0.659 -0.132 0.277 79 E C -1.688 174.604 176.600 -0.513 0.000 0.939 79 E CA -1.659 54.426 56.400 -0.525 0.000 0.769 79 E CB 3.844 33.390 29.700 -0.257 0.000 1.251 79 E HN -0.176 7.948 8.360 -0.393 0.000 0.450 80 T N -2.065 112.207 114.554 -0.470 0.000 2.838 80 T HA 0.398 4.581 4.350 -0.278 0.000 0.292 80 T C -2.102 172.443 174.700 -0.258 0.000 1.113 80 T CA -1.816 60.073 62.100 -0.350 0.000 1.008 80 T CB 2.862 71.467 68.868 -0.438 0.000 1.259 80 T HN 0.139 8.103 8.240 -0.460 0.000 0.520 81 c N 1.864 120.332 118.600 -0.220 0.000 2.534 81 c HA 0.286 4.735 4.570 -0.202 0.000 0.285 81 c C -1.392 172.594 174.090 -0.174 0.000 1.505 81 c CA -1.729 54.490 56.329 -0.184 0.000 1.715 81 c CB -2.022 40.415 42.510 -0.122 0.000 2.935 81 c HN 0.362 8.459 8.230 -0.221 0.000 0.540 82 R N 0.490 120.873 120.500 -0.195 0.000 2.564 82 R HA 0.348 4.747 4.340 0.098 0.000 0.284 82 R C -1.307 175.006 176.300 0.022 0.000 1.031 82 R CA -2.614 53.471 56.100 -0.024 0.000 0.904 82 R CB 2.010 32.287 30.300 -0.038 0.000 1.199 82 R HN -0.574 7.509 8.270 -0.223 0.054 0.443 83 Y N -0.221 120.284 120.300 0.342 0.000 2.511 83 Y HA -0.131 4.642 4.550 0.102 -0.162 0.332 83 Y C 0.268 176.270 175.900 0.170 0.000 1.177 83 Y CA 0.768 58.955 58.100 0.145 0.000 1.422 83 Y CB 0.779 39.178 38.460 -0.103 0.000 1.271 83 Y HN -0.256 8.225 8.280 0.336 0.000 0.550 84 G N -0.694 108.256 108.800 0.251 0.000 2.718 84 G HA2 0.499 4.431 3.960 -0.047 0.000 0.295 84 G HA3 0.499 4.549 3.960 -0.025 -0.106 0.295 84 G C -2.404 172.566 174.900 0.117 0.000 1.421 84 G CA -0.463 44.687 45.100 0.083 0.000 0.902 84 G HN 0.066 8.550 8.290 0.323 0.000 0.501 85 F N 1.115 121.181 119.950 0.193 0.000 2.529 85 F HA 0.145 4.883 4.527 0.107 -0.146 0.365 85 F C 0.508 176.454 175.800 0.243 0.000 1.102 85 F CA 2.177 60.274 58.000 0.161 0.000 1.271 85 F CB 0.705 39.771 39.000 0.109 0.000 1.120 85 F HN -0.417 7.885 8.300 0.003 0.000 0.579 86 I N -4.411 116.369 120.570 0.351 0.000 3.436 86 I HA 0.388 4.710 4.170 0.254 0.000 0.300 86 I C -1.333 174.886 176.117 0.171 0.000 1.131 86 I CA -2.926 58.512 61.300 0.231 0.000 1.001 86 I CB 2.711 40.785 38.000 0.124 0.000 1.305 86 I HN 0.369 8.752 8.210 0.288 0.000 0.494 87 E N 1.011 121.272 120.200 0.102 0.000 2.292 87 E HA -0.194 4.198 4.350 0.070 0.000 0.265 87 E C 0.545 177.177 176.600 0.054 0.000 1.093 87 E CA 0.338 56.778 56.400 0.068 0.000 0.922 87 E CB -0.577 29.148 29.700 0.042 0.000 1.001 87 E HN -0.102 8.310 8.360 0.087 0.000 0.444 88 G N 5.680 114.516 108.800 0.060 0.000 2.258 88 G HA2 -0.341 3.633 3.960 0.023 0.000 0.233 88 G HA3 -0.341 3.642 3.960 0.037 0.000 0.233 88 G C -1.165 173.763 174.900 0.046 0.000 1.006 88 G CA 0.074 45.199 45.100 0.041 0.000 0.620 88 G HN 0.180 8.512 8.290 0.071 0.000 0.511 89 N N -0.923 117.815 118.700 0.063 0.000 2.853 89 N HA 0.154 4.899 4.740 0.009 0.000 0.258 89 N C -2.639 172.889 175.510 0.029 0.000 1.444 89 N CA -0.580 52.481 53.050 0.019 0.000 0.837 89 N CB 3.604 42.067 38.487 -0.039 0.000 1.489 89 N HN -0.937 7.440 8.380 0.086 0.055 0.529 90 V N 0.236 120.089 119.914 -0.102 0.000 2.495 90 V HA 0.440 4.631 4.120 -0.163 -0.168 0.298 90 V C -1.051 174.978 176.094 -0.108 0.000 1.031 90 V CA -0.985 61.179 62.300 -0.226 0.000 0.871 90 V CB 1.130 32.552 31.823 -0.670 0.000 0.988 90 V HN 0.480 8.588 8.190 -0.137 0.000 0.432 91 V N 2.297 122.226 119.914 0.024 0.000 3.181 91 V HA 1.115 5.414 4.120 0.025 -0.165 0.308 91 V C -2.217 173.937 176.094 0.099 0.000 1.214 91 V CA -3.238 59.082 62.300 0.033 0.000 1.053 91 V CB 4.597 36.376 31.823 -0.073 0.000 1.069 91 V HN 0.547 8.789 8.190 0.088 0.000 0.441 92 I N -0.903 119.678 120.570 0.018 0.000 2.500 92 I HA 0.579 4.708 4.170 -0.070 0.000 0.286 92 I C -2.361 173.665 176.117 -0.152 0.000 1.063 92 I CA -3.248 57.997 61.300 -0.092 0.000 1.062 92 I CB 3.516 41.390 38.000 -0.210 0.000 1.223 92 I HN 0.286 8.529 8.210 0.055 0.000 0.435 93 P HA 0.273 4.686 4.420 -0.207 -0.117 0.282 93 P C -1.425 175.716 177.300 -0.265 0.000 1.262 93 P CA -0.740 62.182 63.100 -0.298 0.000 0.773 93 P CB 0.410 31.831 31.700 -0.464 0.000 0.879 94 R N 2.754 123.152 120.500 -0.169 0.000 2.513 94 R HA 0.426 4.666 4.340 -0.168 0.000 0.301 94 R C -0.471 175.737 176.300 -0.152 0.000 0.968 94 R CA -2.230 53.783 56.100 -0.145 0.000 0.872 94 R CB 2.926 33.175 30.300 -0.086 0.000 1.177 94 R HN 0.199 8.391 8.270 -0.130 0.000 0.444 95 I N 2.957 123.405 120.570 -0.204 0.000 2.685 95 I HA -0.050 3.961 4.170 -0.266 0.000 0.251 95 I C -0.378 175.493 176.117 -0.410 0.000 1.102 95 I CA 1.740 62.837 61.300 -0.339 0.000 1.442 95 I CB 1.287 39.009 38.000 -0.463 0.000 1.194 95 I HN 0.314 8.745 8.210 -0.185 -0.331 0.448 96 H N -1.237 117.795 119.070 -0.063 0.000 2.458 96 H HA 0.446 4.975 4.556 -0.044 0.000 0.330 96 H C -2.151 173.142 175.328 -0.058 0.000 1.111 96 H CA -2.773 53.243 56.048 -0.053 0.000 1.245 96 H CB 0.515 30.248 29.762 -0.048 0.000 1.456 96 H HN -0.506 8.005 8.280 -0.123 -0.305 0.488 97 P HA -0.015 4.392 4.420 -0.021 0.000 0.271 97 P C -1.125 176.176 177.300 0.001 0.000 1.226 97 P CA -0.088 63.011 63.100 -0.002 0.000 0.765 97 P CB 0.104 31.790 31.700 -0.023 0.000 0.835 98 N N 3.807 122.493 118.700 -0.022 0.000 2.310 98 N HA 0.064 4.790 4.740 -0.023 0.000 0.292 98 N C 0.264 175.750 175.510 -0.041 0.000 1.049 98 N CA -0.808 52.225 53.050 -0.028 0.000 0.849 98 N CB 2.781 41.250 38.487 -0.030 0.000 1.532 98 N HN -0.049 8.311 8.380 -0.035 0.000 0.479 99 A N 3.805 126.605 122.820 -0.033 0.000 2.070 99 A HA -0.113 4.186 4.320 -0.036 0.000 0.220 99 A C 0.739 178.306 177.584 -0.028 0.000 1.159 99 A CA 2.363 54.381 52.037 -0.031 0.000 0.656 99 A CB 0.101 19.088 19.000 -0.022 0.000 0.800 99 A HN 0.711 8.843 8.150 -0.029 0.000 0.453 100 I N -11.480 109.073 120.570 -0.028 0.000 3.941 100 I HA 0.291 4.456 4.170 -0.007 0.000 0.335 100 I C -1.223 174.871 176.117 -0.039 0.000 1.402 100 I CA -0.890 60.399 61.300 -0.018 0.000 1.112 100 I CB -0.393 37.604 38.000 -0.005 0.000 1.043 100 I HN -0.596 7.872 8.210 -0.030 -0.276 0.395 101 c N 2.773 121.329 118.600 -0.074 0.000 2.437 101 c HA 0.283 4.766 4.570 -0.144 0.000 0.307 101 c C 0.041 174.021 174.090 -0.185 0.000 1.093 101 c CA -0.932 55.319 56.329 -0.129 0.000 1.463 101 c CB -1.302 41.136 42.510 -0.119 0.000 1.926 101 c HN -0.498 7.634 8.230 -0.069 0.056 0.420 102 A N 3.826 126.492 122.820 -0.256 0.000 2.832 102 A HA -0.411 3.584 4.320 -0.540 0.000 0.280 102 A C -0.329 177.058 177.584 -0.329 0.000 1.464 102 A CA 0.628 52.381 52.037 -0.475 0.000 0.804 102 A CB -1.067 17.574 19.000 -0.598 0.000 1.020 102 A HN 0.776 8.787 8.150 -0.231 0.000 0.563 103 A N -2.333 120.404 122.820 -0.139 0.000 2.640 103 A HA -0.404 4.091 4.320 -0.031 -0.193 0.300 103 A C -0.355 177.221 177.584 -0.014 0.000 1.499 103 A CA 0.784 52.800 52.037 -0.035 0.000 0.759 103 A CB -1.680 17.328 19.000 0.012 0.000 1.048 103 A HN 0.366 8.421 8.150 -0.113 0.028 0.450 104 N N -6.069 112.597 118.700 -0.056 0.000 2.948 104 N HA -0.425 4.464 4.740 -0.063 -0.187 0.239 104 N C -1.003 174.443 175.510 -0.107 0.000 0.954 104 N CA 1.518 54.520 53.050 -0.079 0.000 0.941 104 N CB -0.302 38.130 38.487 -0.091 0.000 1.101 104 N HN -0.017 8.315 8.380 -0.067 0.008 0.579 105 H N -1.474 117.508 119.070 -0.148 0.000 2.607 105 H HA 0.072 4.599 4.556 -0.048 0.000 0.367 105 H C -0.243 175.044 175.328 -0.069 0.000 1.181 105 H CA 1.091 57.084 56.048 -0.091 0.000 1.402 105 H CB 1.221 30.925 29.762 -0.097 0.000 1.474 105 H HN -0.319 7.842 8.280 0.064 0.157 0.596 106 T N -3.476 111.126 114.554 0.080 0.000 2.942 106 T HA 0.002 4.433 4.350 -0.007 -0.085 0.289 106 T C -0.473 174.256 174.700 0.048 0.000 1.044 106 T CA -1.075 61.036 62.100 0.018 0.000 1.023 106 T CB 2.517 71.364 68.868 -0.035 0.000 1.123 106 T HN -0.073 8.217 8.240 0.083 0.000 0.512 107 G N 0.550 109.346 108.800 -0.008 0.000 2.610 107 G HA2 -0.306 3.663 3.960 0.015 0.000 0.304 107 G HA3 -0.306 3.635 3.960 -0.033 0.000 0.304 107 G C -2.088 172.804 174.900 -0.014 0.000 1.309 107 G CA -0.628 44.467 45.100 -0.008 0.000 0.906 107 G HN 0.137 8.400 8.290 -0.045 0.000 0.521 108 V N 1.572 121.467 119.914 -0.031 0.000 2.352 108 V HA -0.130 3.944 4.120 -0.077 0.000 0.253 108 V C -0.765 175.311 176.094 -0.030 0.000 1.083 108 V CA 0.253 62.519 62.300 -0.057 0.000 0.993 108 V CB -1.035 30.737 31.823 -0.085 0.000 1.111 108 V HN 0.021 8.191 8.190 -0.034 0.000 0.490 109 Y N 9.521 129.758 120.300 -0.106 0.000 2.359 109 Y HA 0.009 4.492 4.550 -0.112 0.000 0.334 109 Y C -1.398 174.450 175.900 -0.087 0.000 1.058 109 Y CA -0.122 57.913 58.100 -0.108 0.000 1.244 109 Y CB 1.471 39.858 38.460 -0.121 0.000 1.187 109 Y HN 0.225 8.565 8.280 0.101 0.000 0.510 110 I N 7.860 127.920 120.570 -0.850 0.000 2.336 110 I HA 0.046 4.132 4.170 -0.345 -0.123 0.292 110 I C -0.919 174.748 176.117 -0.751 0.000 0.991 110 I CA -1.383 59.570 61.300 -0.579 0.000 1.227 110 I CB 1.327 39.103 38.000 -0.373 0.000 1.366 110 I HN 0.079 7.694 8.210 -0.993 0.000 0.466 111 L N 8.326 129.350 121.223 -0.331 0.000 2.462 111 L HA -0.002 4.286 4.340 -0.088 0.000 0.272 111 L C -0.565 176.165 176.870 -0.232 0.000 1.166 111 L CA 0.710 55.421 54.840 -0.215 0.000 0.880 111 L CB 0.483 42.361 42.059 -0.301 0.000 1.142 111 L HN 0.041 8.143 8.230 -0.213 0.000 0.473 112 V N 5.068 124.879 119.914 -0.172 0.000 2.490 112 V HA 0.092 4.129 4.120 -0.138 0.000 0.238 112 V C 0.286 176.328 176.094 -0.086 0.000 1.056 112 V CA 1.040 63.264 62.300 -0.126 0.000 1.075 112 V CB 0.807 32.571 31.823 -0.099 0.000 0.746 112 V HN 0.090 8.207 8.190 -0.122 0.000 0.479 113 T N 1.143 115.657 114.554 -0.067 0.000 2.809 113 T HA 0.306 4.630 4.350 -0.043 0.000 0.284 113 T C -1.184 173.481 174.700 -0.060 0.000 0.992 113 T CA -0.133 61.938 62.100 -0.047 0.000 0.957 113 T CB 0.565 69.418 68.868 -0.024 0.000 0.942 113 T HN -0.266 7.939 8.240 -0.059 0.000 0.439 114 S N 4.686 120.360 115.700 -0.044 0.000 2.541 114 S HA 0.278 4.721 4.470 -0.045 0.000 0.271 114 S C -0.179 174.416 174.600 -0.007 0.000 1.133 114 S CA -0.056 58.124 58.200 -0.033 0.000 0.876 114 S CB 1.665 64.857 63.200 -0.014 0.000 1.105 114 S HN -0.016 8.275 8.310 -0.032 0.000 0.470 115 N N 3.379 122.069 118.700 -0.017 0.000 2.331 115 N HA 0.052 4.788 4.740 -0.007 0.000 0.180 115 N C -0.404 175.099 175.510 -0.012 0.000 1.019 115 N CA 0.976 54.018 53.050 -0.014 0.000 0.881 115 N CB 0.202 38.675 38.487 -0.024 0.000 0.972 115 N HN 0.515 8.879 8.380 -0.027 0.000 0.435 116 T N -2.030 112.508 114.554 -0.027 0.000 2.949 116 T HA 0.353 4.668 4.350 -0.059 0.000 0.287 116 T C -0.668 173.997 174.700 -0.059 0.000 1.034 116 T CA -1.283 60.771 62.100 -0.077 0.000 1.018 116 T CB 2.709 71.477 68.868 -0.166 0.000 1.135 116 T HN -0.634 7.551 8.240 -0.024 0.041 0.532 117 S N -2.360 113.305 115.700 -0.058 0.000 2.603 117 S HA 0.115 4.731 4.470 0.242 0.000 0.232 117 S C -0.653 174.062 174.600 0.192 0.000 1.016 117 S CA 0.188 58.478 58.200 0.150 0.000 0.976 117 S CB 1.103 64.445 63.200 0.237 0.000 0.921 117 S HN 0.019 8.279 8.310 -0.084 0.000 0.516 118 H N 1.194 119.997 119.070 -0.446 0.000 2.481 118 H HA 0.602 5.373 4.556 0.048 -0.186 0.333 118 H C -1.584 173.346 175.328 -0.664 0.000 1.066 118 H CA -1.023 54.865 56.048 -0.268 0.000 1.209 118 H CB 1.967 31.675 29.762 -0.090 0.000 1.445 118 H HN -0.688 7.384 8.280 -0.348 0.000 0.488 119 Y N 1.145 121.505 120.300 0.100 0.000 2.965 119 Y HA 0.210 4.788 4.550 0.046 0.000 0.310 119 Y C -1.488 174.546 175.900 0.224 0.000 1.480 119 Y CA -1.088 57.006 58.100 -0.011 0.000 1.094 119 Y CB 2.897 41.070 38.460 -0.479 0.000 1.377 119 Y HN 0.504 8.918 8.280 0.224 0.000 0.514 120 D N -1.638 119.036 120.400 0.456 0.000 2.478 120 D HA 0.195 4.945 4.640 0.183 0.000 0.274 120 D C -0.704 175.670 176.300 0.124 0.000 1.234 120 D CA 0.027 54.156 54.000 0.214 0.000 1.069 120 D CB 1.413 42.317 40.800 0.173 0.000 1.113 120 D HN -0.180 8.543 8.370 0.588 0.000 0.571 121 T N -1.389 113.134 114.554 -0.052 0.000 2.906 121 T HA 0.337 4.859 4.350 0.137 -0.090 0.295 121 T C -1.817 172.676 174.700 -0.345 0.000 1.075 121 T CA -1.668 60.428 62.100 -0.007 0.000 1.005 121 T CB 1.848 70.800 68.868 0.141 0.000 1.136 121 T HN -0.160 7.969 8.240 -0.185 0.000 0.498 122 Y N 3.166 123.533 120.300 0.113 0.000 2.496 122 Y HA 0.703 5.406 4.550 -0.020 -0.165 0.331 122 Y C -0.352 175.469 175.900 -0.132 0.000 1.140 122 Y CA -1.366 56.747 58.100 0.021 0.000 1.166 122 Y CB 3.284 41.834 38.460 0.150 0.000 1.249 122 Y HN -0.013 8.395 8.280 0.213 0.000 0.479 123 c N -3.041 115.402 118.600 -0.262 0.000 3.090 123 c HA 0.451 5.106 4.570 -0.102 -0.146 0.305 123 c C -2.123 171.866 174.090 -0.167 0.000 1.292 123 c CA -2.074 54.034 56.329 -0.367 0.000 1.482 123 c CB 4.639 46.647 42.510 -0.837 0.000 1.897 123 c HN 0.524 8.536 8.230 -0.363 0.000 0.469 124 F N 2.578 122.492 119.950 -0.061 0.000 2.499 124 F HA 0.556 5.329 4.527 0.091 -0.191 0.333 124 F C -2.653 173.226 175.800 0.132 0.000 1.138 124 F CA -1.986 56.051 58.000 0.063 0.000 0.945 124 F CB 3.514 42.542 39.000 0.046 0.000 1.181 124 F HN 0.567 8.955 8.300 0.146 0.000 0.435 125 N N 7.651 125.993 118.700 -0.596 0.000 2.511 125 N HA 0.374 4.853 4.740 -0.436 0.000 0.249 125 N C -0.113 174.853 175.510 -0.906 0.000 0.971 125 N CA -2.092 50.624 53.050 -0.556 0.000 0.938 125 N CB 1.638 40.019 38.487 -0.178 0.000 1.131 125 N HN 0.141 8.310 8.380 -0.351 0.000 0.505 126 A N 6.762 129.032 122.820 -0.917 0.000 2.121 126 A HA -0.051 3.965 4.320 -0.507 0.000 0.218 126 A C 0.620 178.091 177.584 -0.189 0.000 1.154 126 A CA 2.095 53.844 52.037 -0.480 0.000 0.679 126 A CB -0.412 18.530 19.000 -0.097 0.000 0.795 126 A HN 0.758 8.465 8.150 -0.737 0.000 0.458 127 S N -2.509 113.081 115.700 -0.183 0.000 2.575 127 S HA -0.047 4.380 4.470 -0.072 0.000 0.215 127 S C -0.224 174.311 174.600 -0.108 0.000 0.966 127 S CA 0.031 58.167 58.200 -0.105 0.000 0.911 127 S CB 0.511 63.659 63.200 -0.086 0.000 0.780 127 S HN -0.410 8.018 8.310 -0.219 -0.249 0.514 128 A N 3.608 126.342 122.820 -0.142 0.000 2.386 128 A HA 0.090 4.330 4.320 -0.134 0.000 0.246 128 A C -2.113 175.424 177.584 -0.079 0.000 1.089 128 A CA -1.001 50.960 52.037 -0.127 0.000 0.790 128 A CB -0.814 18.097 19.000 -0.149 0.000 1.042 128 A HN -0.755 7.239 8.150 -0.188 0.044 0.497 129 P HA 0.165 4.560 4.420 -0.042 0.000 0.271 129 P C -1.055 176.228 177.300 -0.029 0.000 1.233 129 P CA -1.158 61.910 63.100 -0.054 0.000 0.789 129 P CB -0.577 31.081 31.700 -0.071 0.000 0.951 130 P HA -0.100 4.343 4.420 0.040 0.000 0.225 130 P C -0.380 176.934 177.300 0.022 0.000 1.156 130 P CA 1.718 64.830 63.100 0.020 0.000 0.787 130 P CB 0.502 32.215 31.700 0.021 0.000 0.802 131 E N -1.735 118.462 120.200 -0.005 0.000 3.491 131 E HA 0.115 4.490 4.350 0.041 0.000 0.337 131 E C -0.384 176.175 176.600 -0.069 0.000 0.545 131 E CA -1.274 55.127 56.400 0.003 0.000 2.130 131 E CB 0.324 30.030 29.700 0.010 0.000 2.087 131 E HN -0.236 8.111 8.360 -0.022 0.000 0.434 132 E N 1.382 121.512 120.200 -0.117 0.000 2.229 132 E HA 0.049 4.188 4.350 -0.649 -0.178 0.283 132 E C -0.741 175.686 176.600 -0.289 0.000 1.030 132 E CA -0.236 55.948 56.400 -0.361 0.000 0.836 132 E CB 0.758 30.302 29.700 -0.260 0.000 1.068 132 E HN 0.114 8.441 8.360 -0.056 0.000 0.401 133 D N 7.437 127.619 120.400 -0.364 0.000 2.462 133 D HA 0.280 4.810 4.640 -0.184 0.000 0.245 133 D C -0.849 175.304 176.300 -0.245 0.000 1.122 133 D CA -0.907 52.948 54.000 -0.243 0.000 0.864 133 D CB 1.337 42.011 40.800 -0.210 0.000 1.098 133 D HN 0.530 8.604 8.370 -0.492 0.000 0.541 134 c N 4.744 123.243 118.600 -0.168 0.000 2.688 134 c HA 0.290 4.786 4.570 -0.123 0.000 0.297 134 c C 0.040 174.083 174.090 -0.078 0.000 1.308 134 c CA -1.565 54.697 56.329 -0.112 0.000 1.726 134 c CB 0.325 42.798 42.510 -0.062 0.000 1.982 134 c HN 0.605 8.750 8.230 -0.141 0.000 0.604 135 T N 1.864 116.362 114.554 -0.093 0.000 2.860 135 T HA 0.033 4.357 4.350 -0.044 0.000 0.299 135 T C -0.160 174.495 174.700 -0.075 0.000 1.045 135 T CA -0.114 61.944 62.100 -0.070 0.000 1.071 135 T CB 1.069 69.892 68.868 -0.075 0.000 0.985 135 T HN -0.516 7.880 8.240 -0.113 -0.224 0.537 136 S N 2.932 118.613 115.700 -0.031 0.000 2.572 136 S HA -0.139 4.461 4.470 -0.012 -0.138 0.279 136 S C -0.249 174.293 174.600 -0.096 0.000 1.341 136 S CA 0.639 58.833 58.200 -0.010 0.000 1.043 136 S CB 0.715 63.983 63.200 0.113 0.000 0.887 136 S HN 0.176 8.481 8.310 -0.007 0.000 0.516 137 V N 5.576 125.420 119.914 -0.117 0.000 2.461 137 V HA -0.021 3.956 4.120 -0.238 0.000 0.275 137 V C -0.124 175.800 176.094 -0.283 0.000 1.047 137 V CA -0.232 61.951 62.300 -0.195 0.000 0.955 137 V CB 0.518 32.230 31.823 -0.185 0.000 0.988 137 V HN 0.159 8.635 8.190 -0.075 -0.331 0.471 138 T N -0.728 113.496 114.554 -0.551 0.000 3.043 138 T HA 0.031 3.032 4.350 -2.248 0.000 0.272 138 T C -2.175 172.140 174.700 -0.642 0.000 0.990 138 T CA -1.417 59.883 62.100 -1.334 0.000 0.897 138 T CB 0.976 69.004 68.868 -1.399 0.000 1.111 138 T HN -0.200 7.788 8.240 -0.420 0.000 0.529 139 D N -1.678 118.563 120.400 -0.265 0.000 2.736 139 D HA 0.105 4.676 4.640 -0.115 0.000 0.223 139 D C -1.967 174.301 176.300 -0.052 0.000 1.231 139 D CA -0.743 53.180 54.000 -0.129 0.000 0.818 139 D CB 3.447 44.173 40.800 -0.123 0.000 1.587 139 D HN -0.694 7.560 8.370 -0.194 0.000 0.463 140 L N 1.150 122.301 121.223 -0.120 0.000 2.506 140 L HA 0.634 4.765 4.340 -0.348 0.000 0.247 140 L C -1.793 174.986 176.870 -0.153 0.000 1.141 140 L CA -3.654 51.029 54.840 -0.263 0.000 0.973 140 L CB 1.397 43.233 42.059 -0.372 0.000 1.319 140 L HN 0.355 8.520 8.230 -0.107 0.000 0.455 141 P HA -0.048 4.348 4.420 -0.040 0.000 0.230 141 P C -0.775 176.511 177.300 -0.022 0.000 1.158 141 P CA 1.394 64.471 63.100 -0.038 0.000 0.769 141 P CB 0.163 31.854 31.700 -0.015 0.000 0.807 142 N N -2.452 116.229 118.700 -0.032 0.000 2.197 142 N HA 0.119 4.880 4.740 0.034 0.000 0.228 142 N C 0.035 175.567 175.510 0.036 0.000 1.212 142 N CA -0.763 52.297 53.050 0.018 0.000 0.883 142 N CB 1.773 40.283 38.487 0.039 0.000 1.107 142 N HN -0.235 8.054 8.380 -0.068 0.050 0.519 143 S N 1.495 117.164 115.700 -0.052 0.000 2.576 143 S HA -0.121 4.257 4.470 -0.153 0.000 0.272 143 S C -0.517 174.077 174.600 -0.010 0.000 1.352 143 S CA 1.206 59.337 58.200 -0.115 0.000 1.021 143 S CB 0.846 63.939 63.200 -0.179 0.000 0.887 143 S HN -0.719 7.538 8.310 -0.090 0.000 0.542 144 F N -2.996 116.961 119.950 0.012 0.000 2.613 144 F HA 0.398 4.923 4.527 -0.002 0.000 0.342 144 F C -1.118 174.681 175.800 -0.002 0.000 1.066 144 F CA -2.629 55.371 58.000 0.001 0.000 1.002 144 F CB 1.109 40.107 39.000 -0.003 0.000 1.319 144 F HN 0.206 8.075 8.300 -0.719 0.000 0.495 145 D N -1.395 119.169 120.400 0.274 0.000 2.472 145 D HA -0.160 4.527 4.640 0.078 0.000 0.237 145 D C -0.184 176.204 176.300 0.147 0.000 1.141 145 D CA 1.623 55.710 54.000 0.145 0.000 0.875 145 D CB 0.433 41.305 40.800 0.120 0.000 1.192 145 D HN 0.066 8.620 8.370 0.306 0.000 0.450 146 G N 1.673 110.502 108.800 0.047 0.000 2.322 146 G HA2 -0.004 3.953 3.960 -0.005 0.000 0.295 146 G HA3 -0.004 3.987 3.960 0.053 0.000 0.295 146 G C -2.561 172.335 174.900 -0.006 0.000 1.369 146 G CA -0.273 44.841 45.100 0.023 0.000 0.821 146 G HN -0.410 7.897 8.290 0.027 0.000 0.536 147 P HA 0.192 4.610 4.420 -0.004 0.000 0.267 147 P C -1.005 176.285 177.300 -0.018 0.000 1.289 147 P CA -0.023 63.071 63.100 -0.010 0.000 0.866 147 P CB 0.782 32.479 31.700 -0.005 0.000 1.309 148 V N 2.654 122.548 119.914 -0.034 0.000 2.546 148 V HA 0.034 4.143 4.120 -0.019 0.000 0.284 148 V C -0.545 175.540 176.094 -0.014 0.000 1.050 148 V CA -0.232 62.051 62.300 -0.028 0.000 0.981 148 V CB 0.281 32.075 31.823 -0.049 0.000 0.990 148 V HN -0.384 7.777 8.190 -0.049 0.000 0.474 149 T N 9.778 124.331 114.554 -0.001 0.000 2.727 149 T HA 0.032 4.518 4.350 0.004 -0.134 0.295 149 T C -0.577 174.134 174.700 0.019 0.000 0.915 149 T CA 1.400 63.504 62.100 0.007 0.000 1.066 149 T CB -0.554 68.320 68.868 0.010 0.000 0.891 149 T HN 0.486 8.726 8.240 0.001 0.000 0.516 150 I N 9.559 130.141 120.570 0.019 0.000 2.321 150 I HA 0.427 4.818 4.170 0.052 -0.190 0.291 150 I C -1.033 175.104 176.117 0.034 0.000 0.998 150 I CA -0.908 60.412 61.300 0.034 0.000 1.227 150 I CB 1.494 39.509 38.000 0.024 0.000 1.368 150 I HN 0.729 8.945 8.210 0.010 0.000 0.466 151 T N 10.083 124.666 114.554 0.048 0.000 2.786 151 T HA 0.606 5.329 4.350 0.066 -0.334 0.283 151 T C -0.865 173.885 174.700 0.083 0.000 0.992 151 T CA -0.932 61.205 62.100 0.061 0.000 0.954 151 T CB 1.308 70.206 68.868 0.050 0.000 0.934 151 T HN 0.616 8.887 8.240 0.052 0.000 0.440 152 I N 8.181 128.820 120.570 0.116 0.000 2.352 152 I HA 0.335 4.768 4.170 0.153 -0.171 0.290 152 I C -1.094 175.109 176.117 0.143 0.000 1.036 152 I CA -2.385 59.006 61.300 0.152 0.000 1.336 152 I CB -0.727 37.387 38.000 0.191 0.000 1.407 152 I HN 0.797 9.083 8.210 0.127 0.000 0.497 153 V N 8.676 128.660 119.914 0.117 0.000 2.378 153 V HA 0.263 4.566 4.120 0.091 -0.128 0.288 153 V C -1.117 175.032 176.094 0.091 0.000 1.016 153 V CA -1.335 61.021 62.300 0.093 0.000 0.840 153 V CB 0.895 32.760 31.823 0.070 0.000 0.994 153 V HN 0.699 8.959 8.190 0.117 0.000 0.431 154 N N 6.417 125.171 118.700 0.089 0.000 2.463 154 N HA 0.355 5.137 4.740 0.071 0.000 0.270 154 N C 1.346 176.895 175.510 0.066 0.000 1.205 154 N CA -0.341 52.754 53.050 0.074 0.000 0.974 154 N CB 1.645 40.176 38.487 0.075 0.000 1.197 154 N HN 0.146 8.583 8.380 0.094 0.000 0.504 155 R N 1.576 122.116 120.500 0.067 0.000 2.152 155 R HA -0.269 4.111 4.340 0.066 0.000 0.232 155 R C -0.133 176.196 176.300 0.048 0.000 1.117 155 R CA 2.744 58.882 56.100 0.064 0.000 0.981 155 R CB -0.110 30.236 30.300 0.077 0.000 0.870 155 R HN 0.639 8.950 8.270 0.068 0.000 0.451 156 D N -5.555 114.870 120.400 0.043 0.000 2.363 156 D HA -0.066 4.592 4.640 0.029 0.000 0.226 156 D C 0.274 176.590 176.300 0.026 0.000 1.020 156 D CA -0.320 53.699 54.000 0.032 0.000 0.892 156 D CB -0.941 39.876 40.800 0.028 0.000 0.900 156 D HN -0.647 7.737 8.370 0.045 0.013 0.531 157 G N -0.381 108.438 108.800 0.031 0.000 2.217 157 G HA2 -0.448 3.521 3.960 0.015 0.000 0.246 157 G HA3 -0.448 3.528 3.960 0.026 0.000 0.246 157 G C 0.071 174.980 174.900 0.015 0.000 0.990 157 G CA 0.110 45.223 45.100 0.022 0.000 0.627 157 G HN -0.136 7.995 8.290 0.040 0.183 0.522 158 T N 4.867 119.434 114.554 0.022 0.000 2.871 158 T HA -0.247 4.079 4.350 -0.040 0.000 0.296 158 T C -1.142 173.576 174.700 0.029 0.000 0.998 158 T CA 2.813 64.918 62.100 0.007 0.000 1.162 158 T CB 0.357 69.261 68.868 0.060 0.000 0.947 158 T HN -0.419 8.068 8.240 0.031 -0.228 0.536 159 R N 3.858 124.319 120.500 -0.064 0.000 2.740 159 R HA 0.871 5.716 4.340 0.086 -0.453 0.282 159 R C -0.644 175.579 176.300 -0.129 0.000 0.969 159 R CA -1.663 54.430 56.100 -0.012 0.000 0.918 159 R CB 4.087 34.372 30.300 -0.025 0.000 1.175 159 R HN 0.199 8.380 8.270 -0.148 0.000 0.464 160 Y N 1.042 121.350 120.300 0.013 0.000 2.361 160 Y HA 0.239 4.792 4.550 0.004 0.000 0.328 160 Y C -2.279 173.625 175.900 0.006 0.000 1.044 160 Y CA -0.271 57.834 58.100 0.008 0.000 1.085 160 Y CB 4.337 42.802 38.460 0.008 0.000 1.194 160 Y HN 0.302 8.726 8.280 0.240 0.000 0.438 161 S N 4.854 120.627 115.700 0.122 0.000 2.532 161 S HA 0.964 5.687 4.470 0.067 -0.213 0.301 161 S C -1.197 173.437 174.600 0.056 0.000 1.083 161 S CA -1.459 56.782 58.200 0.068 0.000 1.025 161 S CB 2.053 65.274 63.200 0.034 0.000 1.056 161 S HN 0.187 8.557 8.310 0.101 0.000 0.494 162 K N 1.378 121.796 120.400 0.030 0.000 2.536 162 K HA 0.387 4.718 4.320 0.018 0.000 0.269 162 K C -2.545 174.055 176.600 -0.001 0.000 0.965 162 K CA -1.572 54.722 56.287 0.013 0.000 0.860 162 K CB 3.878 36.379 32.500 0.002 0.000 1.423 162 K HN 0.459 8.724 8.250 0.024 0.000 0.438 163 K N 3.537 123.934 120.400 -0.004 0.000 2.227 163 K HA 0.477 4.992 4.320 -0.012 -0.202 0.280 163 K C -0.488 176.096 176.600 -0.028 0.000 1.041 163 K CA -0.572 55.708 56.287 -0.012 0.000 0.905 163 K CB 0.619 33.116 32.500 -0.004 0.000 1.068 163 K HN 0.318 8.567 8.250 -0.001 0.000 0.470 164 G N 5.967 114.736 108.800 -0.051 0.000 2.435 164 G HA2 0.219 4.134 3.960 -0.117 0.000 0.296 164 G HA3 0.219 4.258 3.960 -0.071 -0.122 0.296 164 G C -2.605 172.190 174.900 -0.176 0.000 1.240 164 G CA 0.376 45.417 45.100 -0.099 0.000 0.872 164 G HN 0.614 8.875 8.290 -0.048 0.000 0.480 165 E N -2.750 117.218 120.200 -0.388 0.000 2.390 165 E HA 0.485 4.587 4.350 -0.414 0.000 0.280 165 E C -2.070 173.887 176.600 -1.072 0.000 0.992 165 E CA -2.216 53.827 56.400 -0.595 0.000 0.790 165 E CB 3.698 33.140 29.700 -0.431 0.000 1.248 165 E HN -0.304 7.767 8.360 -0.481 0.000 0.447 166 Y N -1.928 117.938 120.300 -0.723 0.000 2.476 166 Y HA 0.380 4.374 4.550 -0.927 0.000 0.261 166 Y C -1.312 174.550 175.900 -0.062 0.000 1.077 166 Y CA -1.462 56.300 58.100 -0.565 0.000 1.240 166 Y CB 2.157 40.441 38.460 -0.293 0.000 1.317 166 Y HN 0.191 7.914 8.280 -0.929 0.000 0.540 167 R N 2.006 122.244 120.500 -0.436 0.000 2.298 167 R HA 0.027 4.372 4.340 0.009 0.000 0.310 167 R C 0.850 177.242 176.300 0.154 0.000 1.068 167 R CA 0.361 56.388 56.100 -0.120 0.000 0.957 167 R CB 0.550 30.688 30.300 -0.271 0.000 1.003 167 R HN -0.499 7.696 8.270 -0.691 -0.340 0.454 168 T N 0.036 114.686 114.554 0.160 0.000 3.040 168 T HA 0.025 4.399 4.350 0.041 0.000 0.250 168 T C 0.334 174.930 174.700 -0.174 0.000 1.058 168 T CA 0.067 62.169 62.100 0.003 0.000 0.988 168 T CB 1.487 70.298 68.868 -0.095 0.000 0.993 168 T HN 0.418 9.095 8.240 0.188 -0.324 0.519 169 H N 3.358 122.442 119.070 0.024 0.000 2.504 169 H HA 0.316 4.876 4.556 0.005 0.000 0.322 169 H C 0.073 175.404 175.328 0.004 0.000 1.055 169 H CA -0.392 55.661 56.048 0.009 0.000 1.231 169 H CB 1.121 30.887 29.762 0.007 0.000 1.417 169 H HN -0.283 8.116 8.280 0.198 0.000 0.472 170 Q N 6.924 126.775 119.800 0.085 0.000 2.152 170 Q HA -0.376 3.986 4.340 0.038 0.000 0.206 170 Q C 1.059 177.096 176.000 0.062 0.000 0.985 170 Q CA 3.379 59.214 55.803 0.053 0.000 0.863 170 Q CB -0.125 28.631 28.738 0.031 0.000 0.904 170 Q HN 0.758 9.063 8.270 0.058 0.000 0.422 171 E N -1.949 118.301 120.200 0.083 0.000 2.265 171 E HA -0.254 4.128 4.350 0.053 0.000 0.196 171 E C 0.344 176.984 176.600 0.066 0.000 0.996 171 E CA 2.141 58.580 56.400 0.066 0.000 0.832 171 E CB -1.276 28.460 29.700 0.060 0.000 0.756 171 E HN 0.096 8.507 8.360 0.106 0.013 0.491 172 D N -1.771 118.672 120.400 0.073 0.000 2.347 172 D HA 0.043 4.723 4.640 0.066 0.000 0.213 172 D C 0.234 176.554 176.300 0.033 0.000 0.985 172 D CA 1.476 55.510 54.000 0.056 0.000 0.879 172 D CB 0.855 41.684 40.800 0.048 0.000 0.919 172 D HN -0.434 7.971 8.370 0.097 0.023 0.526 173 I N -2.534 118.050 120.570 0.025 0.000 2.900 173 I HA -0.175 3.986 4.170 -0.015 0.000 0.251 173 I C -0.637 175.488 176.117 0.014 0.000 1.102 173 I CA 1.253 62.554 61.300 0.001 0.000 1.457 173 I CB 1.490 39.483 38.000 -0.010 0.000 1.285 173 I HN -0.415 7.653 8.210 0.036 0.164 0.459 174 D N 0.000 120.412 120.400 0.020 0.000 6.856 174 D HA 0.000 3.605 4.640 -1.725 0.000 0.175 174 D CA 0.000 nan 54.000 nan 0.000 0.868 174 D CB 0.000 nan 40.800 nan 0.000 0.688 174 D HN 0.000 nan 8.370 nan 0.000 0.683