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 2jvk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMNEKILIVD DQYGIRILLN EVFNKEGYQT FQAANGLQAL DIVTKERPDL DATA SEQUENCE VLLDMKIPGM DGIEIAKRMK VIDENIRVII MTAYGELDMI QESKELGALT DATA SEQUENCE HFAKPFDIDE IRDAVKKYLP LKSNLEHHHH HH 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 M HA 0.000 4.471 4.480 -0.015 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 M N 0.514 120.107 119.600 -0.011 0.000 2.204 2 M HA 0.164 4.637 4.480 -0.011 0.000 0.293 2 M C -1.105 175.191 176.300 -0.007 0.000 0.994 2 M CA 0.229 55.523 55.300 -0.009 0.000 0.925 2 M CB 1.612 34.208 32.600 -0.007 0.000 1.577 2 M HN -0.074 8.211 8.290 -0.009 0.000 0.439 3 N N 3.576 122.274 118.700 -0.003 0.000 2.663 3 N HA -0.236 4.512 4.740 0.013 0.000 0.263 3 N C -0.862 174.652 175.510 0.007 0.000 1.109 3 N CA 0.364 53.418 53.050 0.006 0.000 0.701 3 N CB 0.062 38.552 38.487 0.005 0.000 0.879 3 N HN 0.350 8.727 8.380 -0.005 0.000 0.550 4 E N -2.801 117.398 120.200 -0.001 0.000 1.858 4 E HA -0.136 4.351 4.350 0.004 -0.134 0.267 4 E C -1.163 175.463 176.600 0.043 0.000 1.215 4 E CA -1.131 55.270 56.400 0.001 0.000 0.952 4 E CB -1.338 28.334 29.700 -0.046 0.000 1.058 4 E HN 0.033 8.386 8.360 -0.012 0.000 0.407 5 K N 3.778 124.206 120.400 0.047 0.000 2.156 5 K HA 0.516 5.085 4.320 0.115 -0.179 0.250 5 K C -1.870 174.754 176.600 0.040 0.000 0.955 5 K CA -1.722 54.610 56.287 0.077 0.000 0.855 5 K CB 3.310 35.853 32.500 0.073 0.000 1.101 5 K HN -0.324 8.021 8.250 0.025 -0.079 0.434 6 I N 2.548 123.141 120.570 0.039 0.000 2.439 6 I HA 0.670 5.014 4.170 -0.091 -0.228 0.285 6 I C -1.416 174.722 176.117 0.035 0.000 1.021 6 I CA -1.539 59.721 61.300 -0.065 0.000 1.091 6 I CB 2.780 40.572 38.000 -0.345 0.000 1.242 6 I HN 0.786 8.944 8.210 0.101 0.113 0.439 7 L N 7.205 128.441 121.223 0.022 0.000 2.312 7 L HA 0.235 4.772 4.340 0.147 -0.109 0.281 7 L C -1.547 175.351 176.870 0.047 0.000 1.070 7 L CA -0.578 54.303 54.840 0.068 0.000 0.805 7 L CB 1.978 44.056 42.059 0.032 0.000 1.174 7 L HN 0.503 8.720 8.230 -0.021 0.000 0.434 8 I N 3.578 124.187 120.570 0.065 0.000 2.476 8 I HA 0.222 4.498 4.170 0.012 -0.099 0.281 8 I C -1.364 174.763 176.117 0.016 0.000 1.040 8 I CA -0.870 60.447 61.300 0.028 0.000 1.094 8 I CB 2.183 40.195 38.000 0.020 0.000 1.219 8 I HN 0.400 8.562 8.210 0.099 0.107 0.450 9 V N 8.975 128.894 119.914 0.009 0.000 2.389 9 V HA 0.159 4.476 4.120 0.029 -0.179 0.264 9 V C -1.325 174.777 176.094 0.013 0.000 1.049 9 V CA 0.141 62.451 62.300 0.018 0.000 0.932 9 V CB 0.401 32.236 31.823 0.019 0.000 1.011 9 V HN 0.415 8.605 8.190 0.001 0.000 0.475 10 D N 6.175 126.589 120.400 0.022 0.000 2.837 10 D HA 0.313 4.975 4.640 0.036 0.000 0.220 10 D C -1.916 174.418 176.300 0.056 0.000 1.236 10 D CA -0.447 53.572 54.000 0.031 0.000 0.838 10 D CB 3.917 44.725 40.800 0.013 0.000 1.647 10 D HN 0.567 8.854 8.370 0.027 0.099 0.486 11 D N 3.161 123.600 120.400 0.066 0.000 2.338 11 D HA 0.076 4.771 4.640 0.091 0.000 0.208 11 D C 1.097 177.462 176.300 0.107 0.000 0.997 11 D CA 1.595 55.644 54.000 0.082 0.000 0.880 11 D CB 0.744 41.580 40.800 0.060 0.000 0.980 11 D HN 0.350 8.755 8.370 0.059 0.000 0.509 12 Q N -2.544 117.314 119.800 0.098 0.000 2.364 12 Q HA -0.259 4.136 4.340 0.092 0.000 0.207 12 Q C 0.092 176.209 176.000 0.195 0.000 0.970 12 Q CA 1.010 56.879 55.803 0.109 0.000 0.888 12 Q CB 0.667 29.453 28.738 0.080 0.000 0.951 12 Q HN -0.320 8.367 8.270 0.079 -0.370 0.469 13 Y N -4.446 115.861 120.300 0.011 0.000 3.717 13 Y HA -0.436 4.117 4.550 0.005 0.000 0.389 13 Y C 0.206 176.106 175.900 -0.001 0.000 1.263 13 Y CA 2.331 60.434 58.100 0.005 0.000 2.057 13 Y CB -1.509 36.953 38.460 0.002 0.000 0.874 13 Y HN -0.314 8.168 8.280 0.139 -0.119 0.450 14 G N -2.125 106.731 108.800 0.094 0.000 2.411 14 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.213 14 G HA3 -0.222 3.773 3.960 0.058 0.000 0.213 14 G C 0.490 175.377 174.900 -0.021 0.000 1.166 14 G CA 1.457 46.572 45.100 0.024 0.000 0.802 14 G HN -0.693 7.550 8.290 0.145 0.134 0.533 15 I N 2.382 122.959 120.570 0.012 0.000 2.226 15 I HA -0.443 3.772 4.170 0.075 0.000 0.245 15 I C 1.645 177.734 176.117 -0.048 0.000 1.100 15 I CA 1.938 63.257 61.300 0.032 0.000 1.374 15 I CB -1.081 36.963 38.000 0.074 0.000 1.057 15 I HN -0.536 7.812 8.210 0.036 -0.117 0.413 16 R N -1.345 119.105 120.500 -0.084 0.000 2.083 16 R HA -0.328 3.949 4.340 -0.105 0.000 0.237 16 R C 2.503 178.702 176.300 -0.169 0.000 1.137 16 R CA 3.282 59.307 56.100 -0.126 0.000 0.951 16 R CB -0.665 29.553 30.300 -0.137 0.000 0.851 16 R HN -0.419 8.100 8.270 -0.063 -0.287 0.434 17 I N -0.182 120.260 120.570 -0.213 0.000 2.286 17 I HA -0.325 3.716 4.170 -0.214 0.000 0.248 17 I C 1.862 177.889 176.117 -0.150 0.000 1.115 17 I CA 1.407 62.586 61.300 -0.202 0.000 1.392 17 I CB -1.288 36.586 38.000 -0.211 0.000 1.065 17 I HN -0.729 7.269 8.210 -0.235 0.071 0.418 18 L N -1.049 120.103 121.223 -0.119 0.000 2.012 18 L HA -0.428 3.855 4.340 -0.095 0.000 0.210 18 L C 2.638 179.373 176.870 -0.226 0.000 1.073 18 L CA 3.619 58.396 54.840 -0.106 0.000 0.748 18 L CB -0.777 41.282 42.059 0.000 0.000 0.891 18 L HN 0.211 8.181 8.230 -0.097 0.202 0.431 19 L N -3.701 117.329 121.223 -0.321 0.000 2.179 19 L HA -0.331 3.428 4.340 -0.967 0.000 0.208 19 L C 2.189 178.799 176.870 -0.433 0.000 1.096 19 L CA 2.630 57.069 54.840 -0.669 0.000 0.779 19 L CB -0.868 40.810 42.059 -0.635 0.000 0.922 19 L HN -0.222 7.867 8.230 -0.235 0.000 0.443 20 N N 0.474 119.067 118.700 -0.178 0.000 2.043 20 N HA -0.332 4.435 4.740 0.045 0.000 0.193 20 N C 2.680 178.151 175.510 -0.065 0.000 1.037 20 N CA 4.186 57.196 53.050 -0.067 0.000 0.851 20 N CB 0.209 38.628 38.487 -0.115 0.000 1.027 20 N HN 0.370 8.461 8.380 -0.182 0.180 0.422 21 E N -0.449 119.684 120.200 -0.110 0.000 2.152 21 E HA -0.190 4.133 4.350 -0.045 0.000 0.192 21 E C 2.237 178.792 176.600 -0.075 0.000 0.983 21 E CA 2.775 59.129 56.400 -0.076 0.000 0.818 21 E CB -0.325 29.330 29.700 -0.076 0.000 0.758 21 E HN 0.470 8.631 8.360 -0.140 0.115 0.467 22 V N 0.463 120.274 119.914 -0.172 0.000 2.649 22 V HA -0.331 3.735 4.120 -0.089 0.000 0.248 22 V C 1.816 177.827 176.094 -0.139 0.000 1.054 22 V CA 3.375 65.563 62.300 -0.186 0.000 1.073 22 V CB 0.261 31.910 31.823 -0.289 0.000 0.699 22 V HN -0.664 7.299 8.190 -0.246 0.080 0.463 23 F N -0.262 119.597 119.950 -0.152 0.000 2.113 23 F HA -0.365 3.890 4.527 -0.453 0.000 0.297 23 F C 2.326 178.147 175.800 0.035 0.000 1.103 23 F CA 2.861 60.699 58.000 -0.269 0.000 1.248 23 F CB -0.995 37.785 39.000 -0.367 0.000 0.999 23 F HN 0.496 8.433 8.300 -0.409 0.118 0.475 24 N N -1.412 117.427 118.700 0.232 0.000 2.223 24 N HA -0.298 4.772 4.740 0.265 -0.172 0.185 24 N C 2.414 178.019 175.510 0.159 0.000 1.016 24 N CA 2.333 55.501 53.050 0.196 0.000 0.863 24 N CB 0.091 38.637 38.487 0.098 0.000 0.983 24 N HN -0.204 8.270 8.380 0.156 0.000 0.429 25 K N -0.439 120.027 120.400 0.109 0.000 2.103 25 K HA -0.233 4.122 4.320 0.059 0.000 0.207 25 K C 1.205 177.877 176.600 0.120 0.000 1.048 25 K CA 2.564 58.898 56.287 0.078 0.000 0.930 25 K CB -0.479 32.041 32.500 0.032 0.000 0.716 25 K HN -0.119 7.950 8.250 0.077 0.227 0.444 26 E N -2.801 117.522 120.200 0.205 0.000 2.285 26 E HA -0.005 4.447 4.350 0.170 0.000 0.194 26 E C 0.192 176.921 176.600 0.215 0.000 0.997 26 E CA 0.419 56.972 56.400 0.254 0.000 0.845 26 E CB 0.939 30.890 29.700 0.417 0.000 0.782 26 E HN -0.473 7.898 8.360 0.234 0.130 0.491 27 G N -4.434 104.502 108.800 0.227 0.000 2.148 27 G HA2 -0.273 3.759 3.960 0.084 0.000 0.120 27 G HA3 -0.273 3.706 3.960 0.032 0.000 0.120 27 G C -0.727 174.215 174.900 0.070 0.000 1.034 27 G CA -0.315 44.844 45.100 0.099 0.000 0.710 27 G HN -0.284 7.980 8.290 0.280 0.193 0.495 28 Y N -0.569 119.771 120.300 0.066 0.000 2.436 28 Y HA 0.062 4.631 4.550 0.032 0.000 0.336 28 Y C -0.696 175.236 175.900 0.053 0.000 1.318 28 Y CA -0.487 57.645 58.100 0.055 0.000 1.493 28 Y CB 2.200 40.703 38.460 0.070 0.000 1.547 28 Y HN -0.503 7.870 8.280 0.463 0.184 0.549 29 Q N -1.112 118.837 119.800 0.248 0.000 2.356 29 Q HA 0.398 4.826 4.340 0.147 0.000 0.270 29 Q C -1.702 174.411 176.000 0.188 0.000 1.058 29 Q CA -1.338 54.570 55.803 0.174 0.000 0.802 29 Q CB 3.243 32.064 28.738 0.137 0.000 1.303 29 Q HN 0.238 8.678 8.270 0.283 0.000 0.444 30 T N 1.222 115.871 114.554 0.158 0.000 2.887 30 T HA 0.984 5.633 4.350 0.176 -0.194 0.292 30 T C -1.287 173.504 174.700 0.152 0.000 1.087 30 T CA -2.125 60.071 62.100 0.159 0.000 1.009 30 T CB 2.722 71.677 68.868 0.145 0.000 1.203 30 T HN -0.094 8.210 8.240 0.106 0.000 0.518 31 F N -0.943 119.018 119.950 0.019 0.000 2.754 31 F HA 0.387 4.912 4.527 -0.004 0.000 0.320 31 F C -2.525 173.267 175.800 -0.013 0.000 1.156 31 F CA -0.971 57.029 58.000 0.000 0.000 0.950 31 F CB 4.585 43.586 39.000 0.002 0.000 1.388 31 F HN 0.551 8.983 8.300 0.219 0.000 0.485 32 Q N -2.014 117.912 119.800 0.210 0.000 2.462 32 Q HA 0.931 5.463 4.340 0.068 -0.151 0.285 32 Q C -2.402 173.670 176.000 0.119 0.000 1.035 32 Q CA -1.824 54.030 55.803 0.086 0.000 0.799 32 Q CB 4.736 33.447 28.738 -0.045 0.000 1.452 32 Q HN 0.163 8.659 8.270 0.377 0.000 0.404 33 A N -1.564 121.300 122.820 0.073 0.000 2.488 33 A HA 0.317 4.690 4.320 0.089 0.000 0.298 33 A C -2.063 175.558 177.584 0.062 0.000 1.044 33 A CA -0.095 51.986 52.037 0.073 0.000 0.693 33 A CB 3.091 22.126 19.000 0.058 0.000 1.272 33 A HN 0.653 8.831 8.150 0.046 0.000 0.402 34 A N -0.095 122.767 122.820 0.070 0.000 2.532 34 A HA 0.430 4.980 4.320 0.072 -0.187 0.273 34 A C -0.674 176.941 177.584 0.052 0.000 1.342 34 A CA 0.449 52.528 52.037 0.070 0.000 0.929 34 A CB -0.558 18.493 19.000 0.085 0.000 1.051 34 A HN 0.284 8.478 8.150 0.074 0.000 0.521 35 N N -5.766 112.960 118.700 0.043 0.000 2.323 35 N HA -0.114 4.646 4.740 0.034 0.000 0.318 35 N C -0.749 174.778 175.510 0.028 0.000 0.772 35 N CA 0.372 53.442 53.050 0.033 0.000 0.619 35 N CB 1.447 39.952 38.487 0.030 0.000 2.293 35 N HN -0.577 7.740 8.380 0.043 0.089 1.086 36 G N -2.374 106.442 108.800 0.027 0.000 3.330 36 G HA2 -0.219 3.753 3.960 0.019 0.000 0.197 36 G HA3 -0.219 3.752 3.960 0.017 0.000 0.197 36 G C 0.398 175.307 174.900 0.015 0.000 1.284 36 G CA -0.083 45.029 45.100 0.019 0.000 0.921 36 G HN -0.213 8.096 8.290 0.031 0.000 0.466 37 L N 1.067 122.299 121.223 0.015 0.000 2.349 37 L HA -0.354 3.990 4.340 0.006 0.000 0.220 37 L C 1.099 177.976 176.870 0.011 0.000 1.130 37 L CA 3.055 57.901 54.840 0.010 0.000 0.791 37 L CB -0.554 41.512 42.059 0.012 0.000 0.918 37 L HN 0.179 8.419 8.230 0.017 0.000 0.444 38 Q N -0.199 119.612 119.800 0.019 0.000 2.061 38 Q HA -0.119 4.232 4.340 0.020 0.000 0.195 38 Q C 2.185 178.193 176.000 0.014 0.000 0.967 38 Q CA 2.649 58.467 55.803 0.025 0.000 0.829 38 Q CB -0.897 27.868 28.738 0.046 0.000 0.900 38 Q HN 0.301 8.572 8.270 0.023 0.013 0.450 39 A N 0.336 123.167 122.820 0.019 0.000 1.978 39 A HA -0.231 4.091 4.320 0.003 0.000 0.220 39 A C 2.204 179.777 177.584 -0.018 0.000 1.170 39 A CA 3.014 55.054 52.037 0.005 0.000 0.636 39 A CB -1.070 17.939 19.000 0.015 0.000 0.810 39 A HN 0.091 8.258 8.150 0.028 0.000 0.448 40 L N -1.589 119.628 121.223 -0.010 0.000 1.971 40 L HA -0.482 3.848 4.340 -0.017 0.000 0.215 40 L C 1.371 178.226 176.870 -0.026 0.000 1.072 40 L CA 3.397 58.227 54.840 -0.015 0.000 0.758 40 L CB -0.236 41.819 42.059 -0.007 0.000 0.889 40 L HN 0.411 8.514 8.230 -0.000 0.127 0.433 41 D N -1.080 119.306 120.400 -0.024 0.000 2.123 41 D HA -0.314 4.309 4.640 -0.029 0.000 0.196 41 D C 2.385 178.647 176.300 -0.062 0.000 0.992 41 D CA 3.505 57.485 54.000 -0.033 0.000 0.833 41 D CB 0.072 40.858 40.800 -0.023 0.000 0.954 41 D HN -0.520 7.778 8.370 -0.014 0.064 0.455 42 I N -0.954 119.565 120.570 -0.084 0.000 2.676 42 I HA -0.364 3.695 4.170 -0.185 0.000 0.259 42 I C 2.103 178.139 176.117 -0.135 0.000 1.194 42 I CA 3.168 64.374 61.300 -0.157 0.000 1.473 42 I CB -0.120 37.747 38.000 -0.222 0.000 1.096 42 I HN -0.141 7.944 8.210 -0.060 0.088 0.443 43 V N 1.490 121.355 119.914 -0.083 0.000 2.346 43 V HA -0.361 3.715 4.120 -0.074 0.000 0.244 43 V C 2.537 178.597 176.094 -0.057 0.000 1.037 43 V CA 4.426 66.687 62.300 -0.064 0.000 1.029 43 V CB -0.769 31.029 31.823 -0.042 0.000 0.663 43 V HN 0.375 8.299 8.190 -0.065 0.227 0.454 44 T N -0.597 113.928 114.554 -0.048 0.000 2.962 44 T HA -0.192 4.138 4.350 -0.034 0.000 0.270 44 T C 1.199 175.871 174.700 -0.046 0.000 1.088 44 T CA 3.292 65.369 62.100 -0.039 0.000 1.127 44 T CB -0.360 68.490 68.868 -0.030 0.000 0.883 44 T HN -0.263 7.949 8.240 -0.046 0.000 0.493 45 K N -0.180 120.181 120.400 -0.065 0.000 2.141 45 K HA 0.036 4.324 4.320 -0.053 0.000 0.202 45 K C 1.338 177.886 176.600 -0.087 0.000 1.045 45 K CA 1.532 57.777 56.287 -0.071 0.000 0.971 45 K CB 0.969 33.420 32.500 -0.081 0.000 0.795 45 K HN -0.218 7.861 8.250 -0.074 0.127 0.459 46 E N -3.134 116.994 120.200 -0.120 0.000 2.251 46 E HA 0.017 4.302 4.350 -0.108 0.000 0.194 46 E C -0.895 175.654 176.600 -0.085 0.000 0.964 46 E CA -0.119 56.204 56.400 -0.128 0.000 0.868 46 E CB 1.241 30.806 29.700 -0.226 0.000 0.828 46 E HN -0.201 7.943 8.360 -0.132 0.137 0.481 47 R N -0.634 119.820 120.500 -0.076 0.000 2.877 47 R HA -0.240 4.132 4.340 -0.049 -0.062 0.275 47 R C -2.524 173.749 176.300 -0.045 0.000 0.924 47 R CA -0.151 55.918 56.100 -0.051 0.000 0.715 47 R CB -1.980 28.298 30.300 -0.036 0.000 1.761 47 R HN -0.335 7.774 8.270 -0.086 0.110 0.498 48 P HA -0.080 4.328 4.420 -0.019 0.000 0.278 48 P C -1.435 175.855 177.300 -0.016 0.000 1.270 48 P CA -0.075 63.009 63.100 -0.027 0.000 0.800 48 P CB 0.451 32.136 31.700 -0.024 0.000 1.142 49 D N -2.017 118.379 120.400 -0.006 0.000 2.389 49 D HA 0.169 4.806 4.640 -0.004 0.000 0.206 49 D C -0.529 175.766 176.300 -0.009 0.000 1.055 49 D CA 0.247 54.245 54.000 -0.002 0.000 0.856 49 D CB 3.147 43.952 40.800 0.007 0.000 0.957 49 D HN 0.094 8.413 8.370 0.002 0.052 0.509 50 L N -3.248 117.958 121.223 -0.028 0.000 2.556 50 L HA 0.397 4.972 4.340 -0.042 -0.261 0.257 50 L C -2.962 173.864 176.870 -0.073 0.000 0.955 50 L CA -0.544 54.262 54.840 -0.057 0.000 0.850 50 L CB 3.930 45.937 42.059 -0.086 0.000 1.398 50 L HN -0.075 8.105 8.230 -0.025 0.034 0.412 51 V N 2.194 122.067 119.914 -0.069 0.000 2.876 51 V HA 0.402 4.699 4.120 -0.044 -0.203 0.312 51 V C -2.314 173.749 176.094 -0.053 0.000 1.085 51 V CA -1.590 60.680 62.300 -0.050 0.000 0.945 51 V CB 4.225 36.030 31.823 -0.030 0.000 1.017 51 V HN 0.584 8.628 8.190 -0.068 0.106 0.428 52 L N 4.417 125.618 121.223 -0.036 0.000 2.386 52 L HA 0.699 5.151 4.340 -0.026 -0.127 0.271 52 L C -1.445 175.418 176.870 -0.012 0.000 0.993 52 L CA -0.849 53.973 54.840 -0.030 0.000 0.819 52 L CB 3.943 45.973 42.059 -0.049 0.000 1.294 52 L HN 1.046 9.138 8.230 -0.024 0.124 0.414 53 L N 1.896 123.119 121.223 0.001 0.000 2.388 53 L HA 0.336 4.682 4.340 0.010 0.000 0.267 53 L C -1.901 174.983 176.870 0.024 0.000 0.995 53 L CA -1.190 53.657 54.840 0.012 0.000 0.864 53 L CB 1.476 43.544 42.059 0.015 0.000 1.216 53 L HN 0.962 9.077 8.230 0.007 0.120 0.430 54 D N 5.640 126.053 120.400 0.021 0.000 2.348 54 D HA 0.047 4.915 4.640 0.056 -0.194 0.259 54 D C 0.996 177.324 176.300 0.046 0.000 1.296 54 D CA 0.109 54.134 54.000 0.041 0.000 0.931 54 D CB 0.664 41.488 40.800 0.040 0.000 1.067 54 D HN -0.099 8.278 8.370 0.011 0.000 0.503 55 M N 4.799 124.430 119.600 0.052 0.000 2.659 55 M HA 0.048 4.549 4.480 0.035 0.000 0.243 55 M C -0.147 176.181 176.300 0.048 0.000 1.111 55 M CA 0.173 55.498 55.300 0.042 0.000 1.070 55 M CB -0.554 32.066 32.600 0.034 0.000 1.525 55 M HN 0.273 8.600 8.290 0.062 0.000 0.517 56 K N -1.234 119.203 120.400 0.062 0.000 2.404 56 K HA 0.026 4.381 4.320 0.059 0.000 0.194 56 K C -0.139 176.496 176.600 0.059 0.000 1.023 56 K CA -1.936 54.391 56.287 0.067 0.000 1.094 56 K CB 0.078 32.634 32.500 0.093 0.000 0.841 56 K HN -0.419 7.924 8.250 0.069 -0.052 0.523 57 I N 3.229 123.831 120.570 0.053 0.000 2.880 57 I HA -0.155 4.097 4.170 0.053 -0.050 0.296 57 I C -2.104 174.039 176.117 0.043 0.000 1.220 57 I CA -0.962 60.367 61.300 0.048 0.000 1.435 57 I CB 0.401 38.426 38.000 0.042 0.000 1.339 57 I HN -0.436 7.602 8.210 0.051 0.203 0.583 58 P HA -0.119 4.321 4.420 0.034 0.000 0.248 58 P C -0.801 176.518 177.300 0.032 0.000 1.254 58 P CA 0.467 63.589 63.100 0.036 0.000 1.252 58 P CB -1.733 29.990 31.700 0.038 0.000 1.465 59 G N 2.716 111.533 108.800 0.028 0.000 3.190 59 G HA2 -0.336 3.637 3.960 0.021 0.000 0.686 59 G HA3 -0.336 3.638 3.960 0.024 0.000 0.686 59 G C -1.768 173.146 174.900 0.025 0.000 1.033 59 G CA -0.813 44.301 45.100 0.024 0.000 0.797 59 G HN -0.414 7.893 8.290 0.029 0.000 0.567 60 M N 0.278 119.891 119.600 0.021 0.000 7.319 60 M HA -0.388 4.102 4.480 0.016 0.000 0.157 60 M C -1.524 174.789 176.300 0.021 0.000 0.480 60 M CA 0.830 56.142 55.300 0.019 0.000 1.311 60 M CB 0.004 32.616 32.600 0.019 0.000 0.421 60 M HN 0.114 8.415 8.290 0.019 0.000 0.200 61 D N -3.029 117.382 120.400 0.019 0.000 2.596 61 D HA 0.196 4.850 4.640 0.024 0.000 0.234 61 D C -0.229 176.081 176.300 0.017 0.000 1.181 61 D CA -1.144 52.868 54.000 0.019 0.000 0.856 61 D CB 2.753 43.562 40.800 0.016 0.000 1.498 61 D HN -0.099 8.280 8.370 0.016 0.000 0.446 62 G N -1.150 107.660 108.800 0.017 0.000 3.440 62 G HA2 0.136 4.103 3.960 0.012 0.000 0.263 62 G HA3 0.136 4.104 3.960 0.013 0.000 0.263 62 G C -0.074 174.832 174.900 0.009 0.000 1.236 62 G CA -0.434 44.674 45.100 0.013 0.000 0.927 62 G HN 0.360 8.662 8.290 0.020 0.000 0.530 63 I N 3.399 123.974 120.570 0.008 0.000 2.193 63 I HA -0.358 3.815 4.170 0.005 0.000 0.240 63 I C 1.282 177.400 176.117 0.002 0.000 1.084 63 I CA 0.946 62.249 61.300 0.005 0.000 1.365 63 I CB -0.364 37.638 38.000 0.003 0.000 1.064 63 I HN -0.377 7.972 8.210 0.010 -0.132 0.410 64 E N -0.692 119.510 120.200 0.003 0.000 2.409 64 E HA -0.317 4.033 4.350 -0.000 0.000 0.198 64 E C 2.633 179.233 176.600 0.001 0.000 1.024 64 E CA 2.961 59.362 56.400 0.001 0.000 0.861 64 E CB -0.612 29.089 29.700 0.002 0.000 0.788 64 E HN -0.483 7.879 8.360 0.004 0.000 0.521 65 I N -0.071 120.500 120.570 0.002 0.000 2.193 65 I HA -0.334 3.836 4.170 -0.000 0.000 0.240 65 I C 1.672 177.787 176.117 -0.002 0.000 1.084 65 I CA 2.326 63.626 61.300 0.001 0.000 1.365 65 I CB -0.862 37.140 38.000 0.004 0.000 1.064 65 I HN -0.449 7.673 8.210 0.004 0.089 0.410 66 A N -0.781 122.038 122.820 -0.002 0.000 1.972 66 A HA -0.321 3.995 4.320 -0.006 0.000 0.219 66 A C 1.746 179.328 177.584 -0.004 0.000 1.169 66 A CA 3.075 55.110 52.037 -0.004 0.000 0.635 66 A CB -0.977 18.022 19.000 -0.003 0.000 0.810 66 A HN 0.518 8.561 8.150 0.001 0.107 0.446 67 K N -1.052 119.346 120.400 -0.003 0.000 2.044 67 K HA -0.337 3.981 4.320 -0.003 0.000 0.210 67 K C 2.329 178.926 176.600 -0.004 0.000 1.049 67 K CA 2.888 59.173 56.287 -0.003 0.000 0.927 67 K CB -0.341 32.158 32.500 -0.002 0.000 0.713 67 K HN 0.082 8.259 8.250 -0.002 0.072 0.443 68 R N -2.201 118.296 120.500 -0.004 0.000 2.153 68 R HA -0.174 4.163 4.340 -0.005 0.000 0.218 68 R C 2.988 179.283 176.300 -0.008 0.000 1.072 68 R CA 2.592 58.689 56.100 -0.005 0.000 0.990 68 R CB -0.080 30.217 30.300 -0.005 0.000 0.889 68 R HN -0.326 7.852 8.270 -0.003 0.090 0.452 69 M N -1.079 118.516 119.600 -0.008 0.000 2.349 69 M HA -0.253 4.219 4.480 -0.013 0.000 0.266 69 M C 1.133 177.427 176.300 -0.010 0.000 1.076 69 M CA 3.970 59.264 55.300 -0.011 0.000 1.126 69 M CB 0.164 32.757 32.600 -0.012 0.000 1.392 69 M HN 0.375 8.438 8.290 -0.007 0.222 0.440 70 K N -0.697 119.699 120.400 -0.007 0.000 2.361 70 K HA -0.069 4.276 4.320 -0.006 -0.028 0.196 70 K C 2.370 178.967 176.600 -0.005 0.000 1.039 70 K CA 2.617 58.900 56.287 -0.006 0.000 1.001 70 K CB -0.755 31.742 32.500 -0.004 0.000 0.795 70 K HN 0.380 8.423 8.250 -0.007 0.204 0.495 71 V N 0.819 120.730 119.914 -0.006 0.000 2.667 71 V HA -0.350 3.767 4.120 -0.004 0.000 0.252 71 V C 1.276 177.366 176.094 -0.007 0.000 1.065 71 V CA 3.293 65.590 62.300 -0.005 0.000 1.083 71 V CB 0.154 31.974 31.823 -0.005 0.000 0.692 71 V HN -0.267 7.806 8.190 -0.006 0.114 0.468 72 I N -3.198 117.367 120.570 -0.009 0.000 3.035 72 I HA -0.147 4.017 4.170 -0.010 0.000 0.271 72 I C 0.232 176.343 176.117 -0.011 0.000 1.190 72 I CA 0.924 62.218 61.300 -0.011 0.000 1.472 72 I CB 0.797 38.789 38.000 -0.014 0.000 1.116 72 I HN -0.393 7.643 8.210 -0.009 0.169 0.443 73 D N -3.253 117.141 120.400 -0.009 0.000 2.292 73 D HA 0.042 4.678 4.640 -0.008 0.000 0.322 73 D C -0.119 176.179 176.300 -0.005 0.000 1.087 73 D CA 0.028 54.023 54.000 -0.008 0.000 0.857 73 D CB 2.356 43.150 40.800 -0.010 0.000 1.445 73 D HN -0.227 7.953 8.370 -0.009 0.185 0.528 74 E N -3.479 116.718 120.200 -0.004 0.000 4.562 74 E HA -0.415 4.045 4.350 -0.002 -0.112 0.293 74 E C -2.370 174.229 176.600 -0.001 0.000 0.724 74 E CA 1.988 58.386 56.400 -0.002 0.000 1.636 74 E CB -0.485 29.215 29.700 -0.000 0.000 1.797 74 E HN -0.293 7.949 8.360 -0.006 0.115 0.420 75 N N -6.066 112.634 118.700 -0.001 0.000 3.409 75 N HA 0.077 4.888 4.740 -0.003 -0.073 0.169 75 N C -1.607 173.902 175.510 -0.002 0.000 1.443 75 N CA 0.101 53.151 53.050 -0.000 0.000 0.933 75 N CB 0.540 39.031 38.487 0.007 0.000 1.669 75 N HN -0.592 7.821 8.380 -0.003 -0.034 0.640 76 I N 1.166 121.731 120.570 -0.008 0.000 3.699 76 I HA -0.076 4.174 4.170 -0.007 -0.084 0.306 76 I C -0.275 175.833 176.117 -0.015 0.000 1.320 76 I CA -0.407 60.887 61.300 -0.011 0.000 1.220 76 I CB -1.876 36.114 38.000 -0.016 0.000 1.075 76 I HN 0.286 8.490 8.210 -0.009 0.000 0.437 77 R N -3.249 117.244 120.500 -0.012 0.000 3.261 77 R HA -0.395 3.935 4.340 -0.016 0.000 0.257 77 R C -1.592 174.679 176.300 -0.047 0.000 1.014 77 R CA 0.232 56.319 56.100 -0.021 0.000 0.681 77 R CB -3.597 26.698 30.300 -0.008 0.000 1.155 77 R HN -0.246 7.860 8.270 -0.006 0.161 0.424 78 V N -0.954 118.935 119.914 -0.042 0.000 2.732 78 V HA 0.270 4.569 4.120 -0.043 -0.204 0.297 78 V C -0.790 175.271 176.094 -0.056 0.000 1.060 78 V CA 0.185 62.460 62.300 -0.041 0.000 1.038 78 V CB 1.219 33.029 31.823 -0.022 0.000 1.003 78 V HN -0.547 7.624 8.190 -0.031 0.000 0.481 79 I N 4.902 125.449 120.570 -0.039 0.000 2.468 79 I HA 0.709 5.150 4.170 -0.021 -0.284 0.284 79 I C -0.826 175.314 176.117 0.038 0.000 1.038 79 I CA -1.674 59.620 61.300 -0.010 0.000 1.083 79 I CB 2.597 40.600 38.000 0.004 0.000 1.223 79 I HN 0.871 8.948 8.210 -0.036 0.112 0.443 80 I N 7.727 128.339 120.570 0.071 0.000 2.342 80 I HA 0.532 4.903 4.170 0.055 -0.167 0.291 80 I C -1.341 174.863 176.117 0.145 0.000 1.010 80 I CA -2.070 59.279 61.300 0.082 0.000 1.308 80 I CB 1.998 40.034 38.000 0.059 0.000 1.400 80 I HN -0.051 8.204 8.210 0.076 0.000 0.488 81 M N 10.745 130.420 119.600 0.125 0.000 2.216 81 M HA 0.187 4.884 4.480 0.269 -0.056 0.356 81 M C -0.744 175.651 176.300 0.159 0.000 1.205 81 M CA 0.426 55.833 55.300 0.178 0.000 1.122 81 M CB 0.793 33.463 32.600 0.117 0.000 1.571 81 M HN 0.663 8.865 8.290 0.079 0.135 0.464 82 T N -2.093 112.578 114.554 0.196 0.000 2.773 82 T HA 0.491 4.905 4.350 0.108 0.000 0.278 82 T C -0.765 174.039 174.700 0.173 0.000 1.011 82 T CA -2.589 59.595 62.100 0.140 0.000 1.014 82 T CB 3.013 71.929 68.868 0.081 0.000 1.293 82 T HN 0.329 8.617 8.240 0.263 0.110 0.554 83 A N 0.624 123.526 122.820 0.136 0.000 2.478 83 A HA -0.050 4.370 4.320 0.167 0.000 0.239 83 A C 0.396 178.127 177.584 0.245 0.000 1.480 83 A CA -0.169 51.964 52.037 0.159 0.000 1.308 83 A CB -1.479 17.586 19.000 0.108 0.000 0.899 83 A HN 0.690 9.037 8.150 0.097 -0.139 0.600 84 Y N -1.570 118.797 120.300 0.112 0.000 3.062 84 Y HA -0.539 4.103 4.550 0.153 0.000 0.481 84 Y C -0.649 175.298 175.900 0.079 0.000 1.129 84 Y CA 2.649 60.816 58.100 0.112 0.000 2.748 84 Y CB -1.212 37.301 38.460 0.089 0.000 0.834 84 Y HN 0.425 8.742 8.280 0.286 0.135 0.534 85 G N -3.902 104.953 108.800 0.092 0.000 4.299 85 G HA2 0.088 3.970 3.960 -0.131 0.000 0.290 85 G HA3 0.088 4.087 3.960 0.065 0.000 0.290 85 G C -1.316 173.587 174.900 0.004 0.000 1.019 85 G CA 0.301 45.398 45.100 -0.006 0.000 0.790 85 G HN -0.075 8.170 8.290 0.186 0.157 0.452 86 E N 1.187 121.395 120.200 0.013 0.000 2.034 86 E HA -0.091 4.265 4.350 0.010 0.000 0.192 86 E C 0.003 176.581 176.600 -0.036 0.000 0.963 86 E CA 0.203 56.606 56.400 0.005 0.000 0.831 86 E CB 0.392 30.110 29.700 0.030 0.000 0.801 86 E HN -0.428 7.952 8.360 0.033 0.000 0.463 87 L N -3.960 117.231 121.223 -0.053 0.000 3.839 87 L HA -0.316 3.964 4.340 -0.101 0.000 0.416 87 L C 0.771 177.599 176.870 -0.070 0.000 1.195 87 L CA 0.796 55.575 54.840 -0.102 0.000 0.946 87 L CB -1.082 40.860 42.059 -0.194 0.000 1.891 87 L HN 0.255 8.471 8.230 -0.024 0.000 0.963 88 D N -0.658 119.720 120.400 -0.036 0.000 2.117 88 D HA -0.216 4.406 4.640 -0.029 0.000 0.197 88 D C 0.544 176.828 176.300 -0.026 0.000 0.987 88 D CA 2.638 56.622 54.000 -0.026 0.000 0.829 88 D CB 0.325 41.119 40.800 -0.010 0.000 0.961 88 D HN 0.491 8.829 8.370 -0.023 0.018 0.460 89 M N -2.168 117.418 119.600 -0.023 0.000 2.404 89 M HA 0.145 4.614 4.480 -0.018 0.000 0.271 89 M C 0.203 176.486 176.300 -0.028 0.000 1.128 89 M CA -1.115 54.174 55.300 -0.019 0.000 0.982 89 M CB 0.632 33.228 32.600 -0.007 0.000 1.445 89 M HN -0.176 8.102 8.290 -0.020 0.000 0.495 90 I N 1.898 122.438 120.570 -0.049 0.000 2.286 90 I HA -0.286 3.854 4.170 -0.049 0.000 0.248 90 I C 2.422 178.504 176.117 -0.060 0.000 1.115 90 I CA 2.622 63.879 61.300 -0.071 0.000 1.392 90 I CB -0.323 37.586 38.000 -0.150 0.000 1.065 90 I HN -0.594 7.372 8.210 -0.056 0.210 0.418 91 Q N -1.273 118.494 119.800 -0.055 0.000 2.020 91 Q HA -0.369 3.942 4.340 -0.049 0.000 0.202 91 Q C 1.782 177.767 176.000 -0.026 0.000 0.982 91 Q CA 4.020 59.797 55.803 -0.042 0.000 0.838 91 Q CB -0.617 28.099 28.738 -0.038 0.000 0.899 91 Q HN 0.415 8.630 8.270 -0.055 0.022 0.423 92 E N -1.099 119.088 120.200 -0.021 0.000 2.051 92 E HA -0.330 4.013 4.350 -0.011 0.000 0.192 92 E C 2.339 178.933 176.600 -0.010 0.000 0.991 92 E CA 2.355 58.748 56.400 -0.013 0.000 0.799 92 E CB -0.652 29.042 29.700 -0.010 0.000 0.748 92 E HN 0.108 8.455 8.360 -0.023 0.000 0.449 93 S N -0.428 115.266 115.700 -0.011 0.000 2.383 93 S HA -0.306 4.162 4.470 -0.003 0.000 0.229 93 S C 1.646 176.244 174.600 -0.003 0.000 1.030 93 S CA 2.913 61.110 58.200 -0.005 0.000 1.002 93 S CB -0.279 62.921 63.200 -0.001 0.000 0.829 93 S HN -0.352 7.949 8.310 -0.014 0.000 0.467 94 K N -0.677 119.720 120.400 -0.006 0.000 2.167 94 K HA -0.115 4.208 4.320 0.005 0.000 0.203 94 K C 1.606 178.205 176.600 -0.001 0.000 1.052 94 K CA 1.957 58.244 56.287 -0.000 0.000 0.956 94 K CB 0.025 32.526 32.500 0.002 0.000 0.735 94 K HN -0.106 8.021 8.250 -0.015 0.114 0.451 95 E N -2.615 117.582 120.200 -0.004 0.000 2.481 95 E HA -0.076 4.275 4.350 0.001 0.000 0.195 95 E C 0.588 177.187 176.600 -0.002 0.000 1.047 95 E CA 0.763 57.162 56.400 -0.002 0.000 0.867 95 E CB 0.050 29.748 29.700 -0.004 0.000 0.858 95 E HN -0.447 7.908 8.360 -0.008 0.000 0.513 96 L N 0.618 121.839 121.223 -0.003 0.000 2.783 96 L HA 0.103 4.441 4.340 -0.003 0.000 0.235 96 L C -0.330 176.537 176.870 -0.004 0.000 1.260 96 L CA -1.264 53.574 54.840 -0.003 0.000 1.184 96 L CB -2.114 39.943 42.059 -0.004 0.000 1.472 96 L HN -0.631 7.393 8.230 -0.004 0.204 0.426 97 G N -1.350 107.449 108.800 -0.003 0.000 2.234 97 G HA2 -0.358 3.803 3.960 -0.002 0.000 0.260 97 G HA3 -0.358 3.598 3.960 -0.006 0.000 0.260 97 G C -0.702 174.192 174.900 -0.009 0.000 0.987 97 G CA 0.494 45.591 45.100 -0.004 0.000 0.625 97 G HN -0.643 7.581 8.290 -0.001 0.066 0.532 98 A N 0.866 123.679 122.820 -0.011 0.000 2.450 98 A HA -0.004 4.410 4.320 -0.029 -0.112 0.255 98 A C -0.063 177.503 177.584 -0.031 0.000 1.096 98 A CA -0.703 51.321 52.037 -0.022 0.000 0.778 98 A CB 0.459 19.452 19.000 -0.013 0.000 1.031 98 A HN -0.659 7.374 8.150 -0.007 0.113 0.494 99 L N -0.110 121.075 121.223 -0.064 0.000 2.313 99 L HA 0.013 4.343 4.340 -0.016 0.000 0.214 99 L C 0.123 176.893 176.870 -0.167 0.000 1.119 99 L CA 1.132 55.924 54.840 -0.081 0.000 0.809 99 L CB 0.497 42.513 42.059 -0.072 0.000 0.933 99 L HN 0.405 8.600 8.230 -0.075 -0.010 0.449 100 T N -3.368 111.073 114.554 -0.190 0.000 2.669 100 T HA 0.120 4.438 4.350 -0.053 0.000 0.302 100 T C -2.266 172.401 174.700 -0.055 0.000 1.659 100 T CA -0.956 61.044 62.100 -0.167 0.000 0.979 100 T CB 0.763 69.386 68.868 -0.408 0.000 1.895 100 T HN -0.304 7.822 8.240 -0.152 0.023 0.466 101 H N -1.911 117.085 119.070 -0.123 0.000 2.797 101 H HA 0.283 4.998 4.556 -0.011 -0.166 0.362 101 H C -2.476 172.827 175.328 -0.040 0.000 1.183 101 H CA -2.073 53.944 56.048 -0.053 0.000 1.197 101 H CB 3.065 32.793 29.762 -0.056 0.000 1.835 101 H HN -0.116 8.044 8.280 -0.201 0.000 0.567 102 F N -2.176 117.749 119.950 -0.041 0.000 3.012 102 F HA 0.285 4.698 4.527 -0.191 0.000 0.346 102 F C -2.468 173.419 175.800 0.146 0.000 1.239 102 F CA -1.362 56.609 58.000 -0.049 0.000 1.028 102 F CB 4.076 43.039 39.000 -0.060 0.000 1.497 102 F HN 0.714 9.051 8.300 0.293 0.138 0.521 103 A N -2.803 120.394 122.820 0.627 0.000 2.435 103 A HA 0.509 5.308 4.320 0.370 -0.257 0.304 103 A C -0.440 177.467 177.584 0.537 0.000 1.064 103 A CA -1.691 50.642 52.037 0.493 0.000 0.727 103 A CB 3.158 22.472 19.000 0.524 0.000 1.284 103 A HN -0.161 8.660 8.150 1.118 0.000 0.415 104 K N 2.971 123.607 120.400 0.394 0.000 2.097 104 K HA -0.015 4.622 4.320 0.528 0.000 0.205 104 K C -1.287 175.513 176.600 0.333 0.000 1.050 104 K CA 2.571 59.100 56.287 0.404 0.000 0.938 104 K CB -1.686 30.949 32.500 0.226 0.000 0.718 104 K HN 0.915 9.221 8.250 0.305 0.127 0.442 105 P HA -0.055 4.323 4.420 -0.070 0.000 0.259 105 P C -1.524 175.814 177.300 0.063 0.000 1.307 105 P CA -0.621 62.514 63.100 0.058 0.000 0.768 105 P CB -0.848 30.890 31.700 0.065 0.000 1.199 106 F N -2.304 117.756 119.950 0.183 0.000 2.587 106 F HA -0.161 4.608 4.527 0.403 0.000 0.327 106 F C -0.340 175.530 175.800 0.117 0.000 1.232 106 F CA -0.404 57.749 58.000 0.254 0.000 1.353 106 F CB 0.176 39.273 39.000 0.162 0.000 1.156 106 F HN -0.685 7.735 8.300 0.587 0.232 0.599 107 D N 0.752 121.314 120.400 0.271 0.000 2.163 107 D HA 0.238 4.793 4.640 -0.142 0.000 0.248 107 D C 0.464 176.910 176.300 0.244 0.000 1.035 107 D CA -0.600 53.452 54.000 0.087 0.000 0.872 107 D CB 2.554 43.426 40.800 0.119 0.000 1.183 107 D HN -0.302 8.663 8.370 0.555 -0.262 0.445 108 I N 2.523 123.140 120.570 0.078 0.000 2.099 108 I HA -0.434 3.889 4.170 0.255 0.000 0.239 108 I C 1.620 177.765 176.117 0.047 0.000 1.066 108 I CA 3.621 64.983 61.300 0.104 0.000 1.324 108 I CB -0.115 37.884 38.000 -0.002 0.000 1.037 108 I HN 0.460 8.634 8.210 -0.059 0.000 0.401 109 D N -1.446 118.983 120.400 0.048 0.000 2.178 109 D HA -0.302 4.362 4.640 0.040 0.000 0.201 109 D C 1.921 178.289 176.300 0.113 0.000 0.980 109 D CA 3.743 57.778 54.000 0.059 0.000 0.842 109 D CB -0.128 40.701 40.800 0.049 0.000 0.948 109 D HN 0.278 8.669 8.370 0.036 0.000 0.472 110 E N -0.754 119.547 120.200 0.169 0.000 2.208 110 E HA -0.203 4.283 4.350 0.226 0.000 0.193 110 E C 2.035 178.859 176.600 0.373 0.000 0.988 110 E CA 2.605 59.171 56.400 0.277 0.000 0.828 110 E CB -0.200 29.707 29.700 0.344 0.000 0.763 110 E HN 0.190 8.527 8.360 0.159 0.119 0.478 111 I N 0.560 121.226 120.570 0.160 0.000 2.233 111 I HA -0.303 3.650 4.170 -0.362 0.000 0.243 111 I C 1.646 177.845 176.117 0.136 0.000 1.093 111 I CA 2.117 63.321 61.300 -0.160 0.000 1.380 111 I CB -0.450 37.205 38.000 -0.575 0.000 1.067 111 I HN -0.194 7.938 8.210 0.135 0.159 0.413 112 R N -1.422 119.139 120.500 0.102 0.000 2.092 112 R HA -0.344 4.246 4.340 0.417 0.000 0.231 112 R C 1.873 178.294 176.300 0.201 0.000 1.119 112 R CA 3.629 59.849 56.100 0.201 0.000 0.970 112 R CB -0.808 29.543 30.300 0.086 0.000 0.864 112 R HN -0.169 8.094 8.270 -0.012 0.000 0.440 113 D N -0.406 120.108 120.400 0.191 0.000 2.097 113 D HA -0.289 4.460 4.640 0.181 0.000 0.197 113 D C 1.594 178.031 176.300 0.229 0.000 0.984 113 D CA 3.321 57.437 54.000 0.193 0.000 0.826 113 D CB 0.178 41.077 40.800 0.165 0.000 0.973 113 D HN -0.252 8.219 8.370 0.169 0.000 0.460 114 A N -1.369 121.632 122.820 0.302 0.000 1.902 114 A HA -0.205 4.304 4.320 0.316 0.000 0.217 114 A C 2.306 180.121 177.584 0.385 0.000 1.181 114 A CA 3.093 55.355 52.037 0.375 0.000 0.623 114 A CB -0.459 18.869 19.000 0.547 0.000 0.818 114 A HN 0.034 8.265 8.150 0.331 0.117 0.443 115 V N -5.169 114.905 119.914 0.266 0.000 2.548 115 V HA -0.482 3.751 4.120 0.190 0.000 0.249 115 V C 1.522 177.748 176.094 0.220 0.000 1.055 115 V CA 3.275 65.663 62.300 0.146 0.000 1.065 115 V CB -0.309 31.390 31.823 -0.207 0.000 0.681 115 V HN -0.408 7.937 8.190 0.258 0.000 0.462 116 K N -2.402 118.152 120.400 0.258 0.000 2.148 116 K HA -0.185 4.494 4.320 0.354 -0.147 0.204 116 K C 1.204 177.906 176.600 0.171 0.000 1.050 116 K CA 2.427 58.883 56.287 0.282 0.000 0.942 116 K CB -0.347 32.322 32.500 0.280 0.000 0.724 116 K HN -0.390 8.001 8.250 0.236 0.000 0.446 117 K N -3.757 116.731 120.400 0.146 0.000 2.366 117 K HA -0.131 4.185 4.320 -0.008 0.000 0.198 117 K C 0.747 177.277 176.600 -0.118 0.000 1.044 117 K CA 1.787 58.076 56.287 0.004 0.000 0.973 117 K CB 0.139 32.620 32.500 -0.033 0.000 0.767 117 K HN -0.542 7.716 8.250 0.197 0.110 0.475 118 Y N -2.837 117.489 120.300 0.044 0.000 2.439 118 Y HA -0.014 4.543 4.550 0.011 0.000 0.281 118 Y C 0.041 175.959 175.900 0.030 0.000 1.145 118 Y CA 1.195 59.310 58.100 0.025 0.000 1.252 118 Y CB 1.750 40.222 38.460 0.021 0.000 1.271 118 Y HN -0.987 7.300 8.280 0.297 0.171 0.516 119 L N 0.978 122.336 121.223 0.225 0.000 2.287 119 L HA 0.611 5.016 4.340 0.108 0.000 0.280 119 L C -3.131 173.819 176.870 0.133 0.000 1.055 119 L CA -2.849 52.073 54.840 0.137 0.000 0.863 119 L CB 0.563 42.682 42.059 0.100 0.000 1.245 119 L HN 0.128 8.428 8.230 0.265 0.089 0.432 120 P HA 0.306 4.767 4.420 0.068 0.000 0.287 120 P C -1.303 175.982 177.300 -0.025 0.000 1.279 120 P CA -1.037 62.090 63.100 0.045 0.000 0.867 120 P CB 1.439 33.171 31.700 0.053 0.000 1.127 121 L N -3.423 117.749 121.223 -0.085 0.000 2.598 121 L HA 0.329 4.619 4.340 -0.082 0.000 0.284 121 L C -0.420 176.372 176.870 -0.129 0.000 1.073 121 L CA 1.529 56.288 54.840 -0.135 0.000 1.361 121 L CB 0.484 42.395 42.059 -0.246 0.000 2.544 121 L HN 0.340 8.528 8.230 -0.069 0.000 0.561 122 K N -2.804 117.506 120.400 -0.149 0.000 2.706 122 K HA 0.008 4.296 4.320 -0.053 0.000 0.179 122 K C 0.052 176.632 176.600 -0.033 0.000 1.768 122 K CA 0.013 56.246 56.287 -0.089 0.000 1.281 122 K CB 0.783 33.215 32.500 -0.113 0.000 1.819 122 K HN -0.228 7.909 8.250 -0.188 0.000 0.602 123 S N 1.886 117.570 115.700 -0.026 0.000 2.503 123 S HA -0.050 4.468 4.470 0.081 0.000 0.317 123 S C -0.726 173.923 174.600 0.081 0.000 1.162 123 S CA 0.661 58.909 58.200 0.080 0.000 1.124 123 S CB -0.546 62.783 63.200 0.214 0.000 1.207 123 S HN -0.218 8.017 8.310 -0.125 0.000 0.538 124 N N 5.090 123.831 118.700 0.069 0.000 2.525 124 N HA -0.064 4.721 4.740 0.076 0.000 0.271 124 N C -1.144 174.416 175.510 0.083 0.000 1.194 124 N CA 0.622 53.715 53.050 0.073 0.000 0.964 124 N CB 0.760 39.284 38.487 0.061 0.000 1.126 124 N HN -0.220 8.197 8.380 0.061 0.000 0.452 125 L N -2.735 118.538 121.223 0.082 0.000 2.365 125 L HA 0.416 4.811 4.340 0.091 0.000 0.273 125 L C -0.671 176.227 176.870 0.046 0.000 1.000 125 L CA -1.230 53.655 54.840 0.074 0.000 0.819 125 L CB 1.839 43.931 42.059 0.056 0.000 1.284 125 L HN -0.035 8.250 8.230 0.092 0.000 0.418 126 E N 4.823 125.031 120.200 0.013 0.000 1.993 126 E HA 0.069 4.385 4.350 -0.057 0.000 0.271 126 E C -1.653 174.871 176.600 -0.127 0.000 1.008 126 E CA -0.300 56.005 56.400 -0.159 0.000 0.814 126 E CB -0.873 28.514 29.700 -0.522 0.000 1.098 126 E HN 0.259 8.674 8.360 0.092 0.000 0.407 127 H N 3.412 122.351 119.070 -0.219 0.000 3.124 127 H HA 0.226 4.745 4.556 -0.062 0.000 0.250 127 H C -0.416 174.771 175.328 -0.236 0.000 1.184 127 H CA 0.011 55.940 56.048 -0.200 0.000 1.013 127 H CB 1.288 30.911 29.762 -0.231 0.000 1.891 127 H HN 0.267 8.477 8.280 -0.117 0.000 0.687 128 H N -1.847 117.297 119.070 0.124 0.000 3.017 128 H HA 0.136 4.720 4.556 0.047 0.000 0.255 128 H C 0.838 176.182 175.328 0.027 0.000 0.990 128 H CA 0.737 56.834 56.048 0.081 0.000 1.205 128 H CB 2.157 31.974 29.762 0.092 0.000 1.460 128 H HN 0.011 8.554 8.280 0.102 -0.201 0.478 129 H N -1.736 117.376 119.070 0.070 0.000 2.439 129 H HA 0.063 4.654 4.556 0.059 0.000 0.299 129 H C -0.434 174.955 175.328 0.102 0.000 1.033 129 H CA 1.286 57.366 56.048 0.055 0.000 1.348 129 H CB 2.243 32.021 29.762 0.027 0.000 1.449 129 H HN -0.053 8.862 8.280 0.356 -0.422 0.544 130 H N -1.680 117.416 119.070 0.044 0.000 2.847 130 H HA -0.286 4.256 4.556 -0.063 -0.024 0.336 130 H C -1.921 173.485 175.328 0.130 0.000 1.221 130 H CA 1.033 57.082 56.048 0.001 0.000 1.162 130 H CB -1.941 27.800 29.762 -0.035 0.000 1.566 130 H HN -0.152 8.584 8.280 0.094 -0.399 0.430 131 H N -0.314 118.687 119.070 -0.114 0.000 2.526 131 H HA 0.140 4.667 4.556 -0.048 0.000 0.181 131 H C -0.722 174.618 175.328 0.021 0.000 0.885 131 H CA 0.752 56.775 56.048 -0.041 0.000 0.889 131 H CB 1.974 31.746 29.762 0.017 0.000 1.050 131 H HN 0.743 9.431 8.280 -0.119 -0.479 0.465 132 H N 0.000 119.032 119.070 -0.064 0.000 2.539 132 H HA 0.000 4.522 4.556 -0.057 0.000 0.296 132 H CA 0.000 55.985 56.048 -0.104 0.000 1.023 132 H CB 0.000 29.680 29.762 -0.137 0.000 1.292 132 H HN 0.000 8.470 8.280 -0.223 -0.323 0.496