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 2jvi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMNEKILIVD DQYGIRILLN EVFNKEGYQT FQAANGLQAL DIVTKERPDL DATA SEQUENCE VLLDMKIPGM DGIEILKRMK VIDENIRVII MTAYGELDMI QESKELGALT DATA SEQUENCE AFAKPFDIDE 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 4.475 4.480 -0.009 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 M N 1.469 121.059 119.600 -0.016 0.000 2.249 2 M HA -0.013 4.460 4.480 -0.012 0.000 0.340 2 M C -0.229 176.049 176.300 -0.037 0.000 1.166 2 M CA 0.201 55.489 55.300 -0.020 0.000 1.115 2 M CB 0.885 33.476 32.600 -0.015 0.000 1.606 2 M HN 0.122 8.403 8.290 -0.014 0.000 0.448 3 N N -0.313 118.369 118.700 -0.030 0.000 2.515 3 N HA -0.091 4.628 4.740 -0.035 0.000 0.185 3 N C -0.442 175.021 175.510 -0.078 0.000 1.109 3 N CA 0.032 53.061 53.050 -0.034 0.000 0.903 3 N CB -0.116 38.368 38.487 -0.005 0.000 0.969 3 N HN 0.290 8.660 8.380 -0.016 0.000 0.450 4 E N -4.690 115.439 120.200 -0.118 0.000 6.822 4 E HA -0.400 3.790 4.350 -0.266 0.000 0.220 4 E C -2.665 173.883 176.600 -0.087 0.000 1.203 4 E CA 0.924 57.140 56.400 -0.308 0.000 1.484 4 E CB -0.938 28.399 29.700 -0.606 0.000 0.945 4 E HN 0.007 8.259 8.360 -0.073 0.065 0.289 5 K N 4.296 124.815 120.400 0.198 0.000 2.426 5 K HA 0.363 5.101 4.320 0.353 -0.206 0.251 5 K C -2.749 174.089 176.600 0.398 0.000 0.941 5 K CA -0.733 55.748 56.287 0.323 0.000 0.808 5 K CB 3.758 36.352 32.500 0.156 0.000 1.265 5 K HN -0.245 8.240 8.250 0.208 -0.110 0.432 6 I N 2.115 122.873 120.570 0.313 0.000 2.969 6 I HA 0.818 5.213 4.170 0.039 -0.202 0.307 6 I C -2.026 174.186 176.117 0.158 0.000 1.149 6 I CA -2.039 59.333 61.300 0.119 0.000 1.008 6 I CB 5.264 43.223 38.000 -0.068 0.000 1.232 6 I HN 0.791 9.074 8.210 0.351 0.138 0.435 7 L N 4.474 125.748 121.223 0.086 0.000 2.406 7 L HA 0.655 5.308 4.340 0.182 -0.204 0.272 7 L C -2.180 174.737 176.870 0.078 0.000 0.980 7 L CA -1.364 53.541 54.840 0.109 0.000 0.831 7 L CB 4.181 46.280 42.059 0.067 0.000 1.253 7 L HN 0.719 8.958 8.230 0.016 0.000 0.406 8 I N 6.038 126.668 120.570 0.100 0.000 2.337 8 I HA 0.193 4.504 4.170 0.063 -0.104 0.285 8 I C -0.792 175.361 176.117 0.060 0.000 1.041 8 I CA -1.064 60.282 61.300 0.077 0.000 1.199 8 I CB 0.222 38.273 38.000 0.084 0.000 1.370 8 I HN 0.969 9.135 8.210 0.129 0.122 0.470 9 V N 10.018 129.958 119.914 0.042 0.000 2.223 9 V HA 0.374 4.703 4.120 0.046 -0.182 0.249 9 V C -1.198 174.914 176.094 0.030 0.000 1.233 9 V CA -0.070 62.252 62.300 0.037 0.000 1.131 9 V CB -0.793 31.045 31.823 0.026 0.000 1.298 9 V HN 0.910 9.005 8.190 0.034 0.116 0.498 10 D N 5.681 126.102 120.400 0.036 0.000 2.780 10 D HA 0.346 4.996 4.640 0.018 0.000 0.242 10 D C -1.884 174.446 176.300 0.050 0.000 1.135 10 D CA -1.296 52.719 54.000 0.026 0.000 0.859 10 D CB 4.306 45.107 40.800 0.002 0.000 1.530 10 D HN 0.022 8.421 8.370 0.047 0.000 0.493 11 D N 4.622 125.047 120.400 0.042 0.000 2.271 11 D HA -0.014 4.690 4.640 0.107 0.000 0.206 11 D C 0.395 176.734 176.300 0.065 0.000 0.967 11 D CA 1.526 55.570 54.000 0.074 0.000 0.867 11 D CB 0.765 41.597 40.800 0.053 0.000 0.960 11 D HN 0.583 8.967 8.370 0.023 0.000 0.509 12 Q N 1.823 121.608 119.800 -0.025 0.000 3.004 12 Q HA 0.006 4.186 4.340 -0.266 0.000 0.256 12 Q C 1.000 176.896 176.000 -0.173 0.000 1.387 12 Q CA -1.654 54.053 55.803 -0.160 0.000 0.962 12 Q CB -2.394 26.265 28.738 -0.131 0.000 1.676 12 Q HN 0.005 8.603 8.270 -0.017 -0.337 0.568 13 Y N -0.196 120.098 120.300 -0.011 0.000 2.425 13 Y HA -0.386 4.152 4.550 -0.020 0.000 0.285 13 Y C 1.193 177.079 175.900 -0.025 0.000 1.170 13 Y CA 1.679 59.768 58.100 -0.018 0.000 1.304 13 Y CB -1.052 37.400 38.460 -0.014 0.000 0.972 13 Y HN -0.085 8.137 8.280 -0.003 0.057 0.558 14 G N 1.536 110.149 108.800 -0.311 0.000 2.552 14 G HA2 -0.446 3.482 3.960 -0.052 0.000 0.216 14 G HA3 -0.446 3.388 3.960 -0.209 0.000 0.216 14 G C 0.723 175.577 174.900 -0.077 0.000 1.240 14 G CA 1.706 46.715 45.100 -0.152 0.000 0.796 14 G HN 0.006 7.823 8.290 -0.733 0.032 0.568 15 I N 2.662 123.174 120.570 -0.096 0.000 2.399 15 I HA -0.482 3.640 4.170 -0.081 0.000 0.254 15 I C 1.873 177.930 176.117 -0.100 0.000 1.146 15 I CA 3.271 64.513 61.300 -0.097 0.000 1.412 15 I CB -0.412 37.516 38.000 -0.119 0.000 1.076 15 I HN -0.725 7.409 8.210 -0.127 0.000 0.432 16 R N -0.475 119.995 120.500 -0.050 0.000 2.062 16 R HA -0.290 4.030 4.340 -0.033 0.000 0.226 16 R C 2.423 178.707 176.300 -0.028 0.000 1.125 16 R CA 3.664 59.754 56.100 -0.017 0.000 0.966 16 R CB 0.414 30.741 30.300 0.046 0.000 0.861 16 R HN -0.385 7.752 8.270 -0.040 0.109 0.433 17 I N -2.870 117.695 120.570 -0.008 0.000 2.617 17 I HA -0.160 3.984 4.170 -0.043 0.000 0.256 17 I C 1.314 177.383 176.117 -0.080 0.000 1.167 17 I CA 2.842 64.124 61.300 -0.030 0.000 1.469 17 I CB -0.151 37.854 38.000 0.009 0.000 1.098 17 I HN 0.195 8.312 8.210 0.027 0.109 0.436 18 L N 2.198 123.370 121.223 -0.086 0.000 1.944 18 L HA -0.371 3.911 4.340 -0.098 0.000 0.218 18 L C 1.251 177.973 176.870 -0.247 0.000 1.075 18 L CA 3.626 58.393 54.840 -0.122 0.000 0.767 18 L CB -0.543 41.466 42.059 -0.083 0.000 0.890 18 L HN 0.161 8.341 8.230 -0.060 0.013 0.434 19 L N -3.149 117.888 121.223 -0.310 0.000 2.079 19 L HA -0.571 3.208 4.340 -0.935 0.000 0.210 19 L C 2.035 178.547 176.870 -0.596 0.000 1.081 19 L CA 3.234 57.709 54.840 -0.608 0.000 0.752 19 L CB -1.079 40.813 42.059 -0.277 0.000 0.896 19 L HN 0.147 8.137 8.230 -0.224 0.106 0.433 20 N N -0.742 117.823 118.700 -0.225 0.000 2.000 20 N HA -0.382 4.357 4.740 -0.001 0.000 0.198 20 N C 2.916 178.349 175.510 -0.128 0.000 1.057 20 N CA 3.428 56.417 53.050 -0.102 0.000 0.858 20 N CB -0.043 38.401 38.487 -0.071 0.000 1.057 20 N HN 0.119 8.207 8.380 -0.166 0.193 0.423 21 E N 0.554 120.671 120.200 -0.139 0.000 2.118 21 E HA -0.328 3.982 4.350 -0.067 0.000 0.195 21 E C 2.331 178.850 176.600 -0.135 0.000 0.992 21 E CA 3.067 59.403 56.400 -0.106 0.000 0.804 21 E CB -0.283 29.364 29.700 -0.087 0.000 0.741 21 E HN -0.032 8.144 8.360 -0.132 0.105 0.458 22 V N 0.227 119.974 119.914 -0.279 0.000 2.233 22 V HA -0.518 3.500 4.120 -0.169 0.000 0.247 22 V C 2.123 178.106 176.094 -0.185 0.000 1.050 22 V CA 4.242 66.352 62.300 -0.317 0.000 1.010 22 V CB -0.020 31.472 31.823 -0.552 0.000 0.637 22 V HN -0.256 7.717 8.190 -0.340 0.014 0.444 23 F N -4.059 115.900 119.950 0.014 0.000 2.206 23 F HA -0.141 4.457 4.527 0.118 0.000 0.298 23 F C 2.363 178.270 175.800 0.178 0.000 1.090 23 F CA 0.855 58.903 58.000 0.081 0.000 1.323 23 F CB -1.188 37.762 39.000 -0.083 0.000 1.028 23 F HN -0.230 7.536 8.300 -0.890 0.000 0.492 24 N N 1.247 120.089 118.700 0.236 0.000 2.061 24 N HA -0.303 4.965 4.740 0.254 -0.375 0.193 24 N C 2.817 178.408 175.510 0.135 0.000 1.030 24 N CA 3.354 56.512 53.050 0.179 0.000 0.856 24 N CB 0.001 38.524 38.487 0.060 0.000 1.023 24 N HN 0.026 8.453 8.380 0.108 0.018 0.424 25 K N -0.716 119.735 120.400 0.085 0.000 2.063 25 K HA -0.228 4.115 4.320 0.037 0.000 0.208 25 K C 1.961 178.604 176.600 0.072 0.000 1.048 25 K CA 2.400 58.720 56.287 0.054 0.000 0.928 25 K CB -0.244 32.270 32.500 0.023 0.000 0.713 25 K HN -0.025 8.256 8.250 0.057 0.004 0.442 26 E N -4.808 115.468 120.200 0.125 0.000 2.209 26 E HA -0.253 4.132 4.350 0.058 0.000 0.196 26 E C 0.655 177.291 176.600 0.060 0.000 0.993 26 E CA 1.852 58.317 56.400 0.108 0.000 0.819 26 E CB 0.390 30.212 29.700 0.202 0.000 0.745 26 E HN -0.570 7.801 8.360 0.172 0.093 0.477 27 G N -4.810 104.040 108.800 0.083 0.000 2.672 27 G HA2 -0.237 3.741 3.960 0.030 0.000 0.197 27 G HA3 -0.237 3.771 3.960 -0.039 -0.071 0.197 27 G C -0.869 174.052 174.900 0.035 0.000 0.995 27 G CA -0.581 44.532 45.100 0.020 0.000 0.754 27 G HN -0.290 7.910 8.290 0.143 0.176 0.505 28 Y N 2.453 122.817 120.300 0.106 0.000 2.496 28 Y HA -0.228 4.484 4.550 0.101 -0.101 0.334 28 Y C -0.016 175.966 175.900 0.136 0.000 1.080 28 Y CA 0.755 58.931 58.100 0.126 0.000 1.355 28 Y CB 0.106 38.672 38.460 0.177 0.000 1.193 28 Y HN -0.118 8.347 8.280 0.309 0.000 0.523 29 Q N 7.858 127.847 119.800 0.315 0.000 2.641 29 Q HA 0.030 4.526 4.340 0.261 0.000 0.225 29 Q C -0.353 175.898 176.000 0.417 0.000 1.309 29 Q CA -0.540 55.456 55.803 0.322 0.000 0.935 29 Q CB -1.051 27.864 28.738 0.295 0.000 1.557 29 Q HN 1.052 9.353 8.270 0.255 0.121 0.563 30 T N 0.223 114.967 114.554 0.316 0.000 2.806 30 T HA 0.269 4.994 4.350 0.322 -0.182 0.290 30 T C -0.768 174.050 174.700 0.196 0.000 0.966 30 T CA -1.315 60.953 62.100 0.281 0.000 1.060 30 T CB 0.986 69.991 68.868 0.227 0.000 0.927 30 T HN -0.151 8.211 8.240 0.234 0.019 0.485 31 F N 5.580 125.575 119.950 0.073 0.000 2.507 31 F HA 0.229 4.784 4.527 0.048 0.000 0.328 31 F C -0.755 175.071 175.800 0.043 0.000 1.136 31 F CA -1.173 56.857 58.000 0.050 0.000 0.930 31 F CB 3.672 42.697 39.000 0.041 0.000 1.166 31 F HN 0.543 8.957 8.300 0.382 0.116 0.436 32 Q N 4.097 123.960 119.800 0.106 0.000 2.295 32 Q HA 0.182 4.710 4.340 0.085 -0.137 0.259 32 Q C -1.515 174.544 176.000 0.097 0.000 0.976 32 Q CA -0.677 55.173 55.803 0.079 0.000 0.923 32 Q CB -0.156 28.596 28.738 0.023 0.000 1.185 32 Q HN 0.473 8.737 8.270 -0.010 0.000 0.410 33 A N 4.882 127.755 122.820 0.089 0.000 2.343 33 A HA 0.400 4.764 4.320 0.073 0.000 0.316 33 A C -1.629 175.992 177.584 0.062 0.000 1.104 33 A CA -1.388 50.694 52.037 0.074 0.000 0.768 33 A CB 2.714 21.756 19.000 0.070 0.000 1.213 33 A HN 0.997 9.069 8.150 0.085 0.129 0.456 34 A N 0.799 123.653 122.820 0.058 0.000 2.238 34 A HA 0.129 4.644 4.320 0.069 -0.154 0.210 34 A C -1.632 175.980 177.584 0.047 0.000 1.179 34 A CA 0.729 52.804 52.037 0.062 0.000 0.827 34 A CB 0.404 19.449 19.000 0.075 0.000 0.856 34 A HN 0.468 8.650 8.150 0.053 0.000 0.488 35 N N -6.575 112.149 118.700 0.039 0.000 2.732 35 N HA 0.010 4.767 4.740 0.028 0.000 0.259 35 N C -0.010 175.515 175.510 0.025 0.000 1.402 35 N CA -1.115 51.953 53.050 0.029 0.000 0.829 35 N CB 1.630 40.132 38.487 0.025 0.000 1.495 35 N HN -0.888 7.464 8.380 0.041 0.053 0.511 36 G N -1.627 107.184 108.800 0.018 0.000 2.471 36 G HA2 -0.226 3.742 3.960 0.014 0.000 0.219 36 G HA3 -0.226 3.740 3.960 0.010 0.000 0.219 36 G C 1.200 176.108 174.900 0.012 0.000 1.125 36 G CA 1.422 46.530 45.100 0.014 0.000 0.775 36 G HN 0.441 8.741 8.290 0.017 0.000 0.548 37 L N 0.674 121.905 121.223 0.013 0.000 2.131 37 L HA -0.019 4.325 4.340 0.008 0.000 0.206 37 L C 2.145 179.024 176.870 0.015 0.000 1.087 37 L CA 2.047 56.894 54.840 0.011 0.000 0.767 37 L CB -0.962 41.104 42.059 0.011 0.000 0.917 37 L HN -0.123 8.082 8.230 0.015 0.033 0.441 38 Q N -0.180 119.633 119.800 0.022 0.000 2.084 38 Q HA -0.303 4.054 4.340 0.029 0.000 0.202 38 Q C 2.427 178.447 176.000 0.033 0.000 0.978 38 Q CA 3.220 59.041 55.803 0.031 0.000 0.844 38 Q CB -0.498 28.264 28.738 0.040 0.000 0.898 38 Q HN 0.252 8.449 8.270 0.022 0.086 0.426 39 A N 0.454 123.292 122.820 0.029 0.000 1.902 39 A HA -0.327 4.016 4.320 0.039 0.000 0.217 39 A C 1.674 179.265 177.584 0.011 0.000 1.181 39 A CA 3.364 55.417 52.037 0.026 0.000 0.623 39 A CB -0.781 18.232 19.000 0.021 0.000 0.818 39 A HN 0.558 8.536 8.150 0.027 0.188 0.443 40 L N -1.785 119.442 121.223 0.006 0.000 2.042 40 L HA -0.363 3.974 4.340 -0.005 0.000 0.210 40 L C 1.894 178.759 176.870 -0.008 0.000 1.076 40 L CA 3.464 58.303 54.840 -0.002 0.000 0.749 40 L CB -1.240 40.819 42.059 -0.001 0.000 0.893 40 L HN 0.195 8.240 8.230 0.009 0.190 0.432 41 D N -0.666 119.733 120.400 -0.002 0.000 2.117 41 D HA -0.279 4.352 4.640 -0.014 0.000 0.197 41 D C 2.547 178.831 176.300 -0.027 0.000 0.987 41 D CA 3.580 57.575 54.000 -0.009 0.000 0.829 41 D CB 0.327 41.130 40.800 0.006 0.000 0.961 41 D HN 0.023 8.213 8.370 0.005 0.183 0.460 42 I N -1.090 119.472 120.570 -0.013 0.000 2.179 42 I HA -0.440 3.680 4.170 -0.084 0.000 0.242 42 I C 1.996 178.062 176.117 -0.085 0.000 1.088 42 I CA 2.379 63.654 61.300 -0.042 0.000 1.357 42 I CB -1.355 36.666 38.000 0.035 0.000 1.051 42 I HN 0.226 8.243 8.210 0.010 0.199 0.409 43 V N 0.589 120.476 119.914 -0.044 0.000 2.332 43 V HA -0.475 3.616 4.120 -0.048 0.000 0.248 43 V C 2.509 178.568 176.094 -0.059 0.000 1.055 43 V CA 4.928 67.201 62.300 -0.045 0.000 1.038 43 V CB -0.627 31.181 31.823 -0.025 0.000 0.651 43 V HN 0.471 8.648 8.190 -0.022 0.000 0.450 44 T N -2.092 112.430 114.554 -0.053 0.000 2.995 44 T HA -0.257 4.067 4.350 -0.044 0.000 0.269 44 T C 0.863 175.518 174.700 -0.074 0.000 1.091 44 T CA 3.805 65.874 62.100 -0.051 0.000 1.128 44 T CB 0.025 68.872 68.868 -0.035 0.000 0.891 44 T HN -0.322 7.886 8.240 -0.043 0.007 0.492 45 K N -0.344 119.989 120.400 -0.112 0.000 2.128 45 K HA -0.052 4.200 4.320 -0.113 0.000 0.202 45 K C 1.280 177.745 176.600 -0.225 0.000 1.050 45 K CA 1.931 58.122 56.287 -0.160 0.000 0.966 45 K CB 0.300 32.686 32.500 -0.189 0.000 0.759 45 K HN -0.227 7.787 8.250 -0.112 0.168 0.454 46 E N -3.244 116.789 120.200 -0.278 0.000 2.332 46 E HA 0.157 4.350 4.350 -0.261 0.000 0.202 46 E C -0.740 175.780 176.600 -0.133 0.000 0.877 46 E CA -0.395 55.837 56.400 -0.280 0.000 0.979 46 E CB 2.648 32.068 29.700 -0.468 0.000 0.969 46 E HN 0.103 8.200 8.360 -0.255 0.110 0.495 47 R N -4.272 116.167 120.500 -0.100 0.000 3.184 47 R HA -0.237 4.175 4.340 -0.042 -0.098 0.257 47 R C -2.898 173.390 176.300 -0.020 0.000 0.999 47 R CA -0.406 55.665 56.100 -0.048 0.000 0.670 47 R CB -3.361 26.916 30.300 -0.037 0.000 1.197 47 R HN -0.411 7.692 8.270 -0.119 0.096 0.419 48 P HA -0.052 4.412 4.420 0.075 0.000 0.269 48 P C -1.132 176.192 177.300 0.040 0.000 1.215 48 P CA -0.180 62.946 63.100 0.043 0.000 0.780 48 P CB 0.610 32.342 31.700 0.053 0.000 0.898 49 D N -0.807 119.639 120.400 0.076 0.000 2.277 49 D HA 0.112 4.771 4.640 0.032 0.000 0.209 49 D C -0.152 176.163 176.300 0.024 0.000 0.970 49 D CA 2.867 56.902 54.000 0.059 0.000 0.874 49 D CB 1.749 42.605 40.800 0.093 0.000 0.982 49 D HN 0.017 8.358 8.370 0.130 0.107 0.504 50 L N -1.048 120.183 121.223 0.014 0.000 2.316 50 L HA 0.243 4.641 4.340 -0.095 -0.115 0.280 50 L C -2.049 174.760 176.870 -0.102 0.000 1.006 50 L CA -0.198 54.585 54.840 -0.094 0.000 0.836 50 L CB 1.545 43.474 42.059 -0.217 0.000 1.221 50 L HN -0.445 7.826 8.230 0.068 0.000 0.418 51 V N 4.939 124.806 119.914 -0.079 0.000 2.334 51 V HA 0.461 4.765 4.120 -0.029 -0.202 0.281 51 V C -0.529 175.535 176.094 -0.049 0.000 1.016 51 V CA -1.255 61.018 62.300 -0.045 0.000 0.832 51 V CB 1.359 33.170 31.823 -0.021 0.000 0.999 51 V HN 1.013 9.033 8.190 -0.082 0.120 0.439 52 L N 9.368 130.570 121.223 -0.034 0.000 2.401 52 L HA 0.098 4.561 4.340 -0.021 -0.136 0.283 52 L C -1.127 175.747 176.870 0.006 0.000 1.151 52 L CA -0.455 54.379 54.840 -0.010 0.000 0.942 52 L CB -1.019 41.052 42.059 0.021 0.000 1.283 52 L HN 1.161 9.279 8.230 -0.023 0.098 0.442 53 L N 5.296 126.517 121.223 -0.003 0.000 2.385 53 L HA 0.028 4.372 4.340 0.006 0.000 0.285 53 L C -1.044 175.830 176.870 0.006 0.000 1.125 53 L CA -1.121 53.720 54.840 0.001 0.000 0.890 53 L CB -0.926 41.128 42.059 -0.008 0.000 1.251 53 L HN -0.148 7.999 8.230 -0.014 0.074 0.445 54 D N 6.814 127.220 120.400 0.010 0.000 2.348 54 D HA -0.085 4.633 4.640 0.012 -0.071 0.259 54 D C -0.174 176.132 176.300 0.010 0.000 1.296 54 D CA 0.302 54.307 54.000 0.009 0.000 0.931 54 D CB 0.986 41.788 40.800 0.004 0.000 1.067 54 D HN 0.659 8.922 8.370 0.012 0.115 0.503 55 M N 4.883 124.489 119.600 0.010 0.000 2.618 55 M HA -0.068 4.417 4.480 0.007 0.000 0.240 55 M C 0.877 177.184 176.300 0.013 0.000 1.123 55 M CA 1.787 57.092 55.300 0.009 0.000 1.060 55 M CB -0.137 32.466 32.600 0.004 0.000 1.535 55 M HN -0.138 8.232 8.290 0.012 -0.073 0.507 56 K N -1.379 119.031 120.400 0.016 0.000 1.969 56 K HA -0.191 4.143 4.320 0.022 0.000 0.216 56 K C 1.160 177.769 176.600 0.015 0.000 1.048 56 K CA 2.607 58.905 56.287 0.018 0.000 0.948 56 K CB 0.139 32.650 32.500 0.018 0.000 0.726 56 K HN 0.092 8.516 8.250 0.015 -0.164 0.442 57 I N -10.721 109.858 120.570 0.014 0.000 5.242 57 I HA 0.350 4.529 4.170 0.014 0.000 0.360 57 I C -1.920 174.207 176.117 0.018 0.000 1.201 57 I CA 0.060 61.368 61.300 0.015 0.000 1.527 57 I CB -1.300 36.708 38.000 0.014 0.000 1.769 57 I HN -0.655 7.705 8.210 0.013 -0.142 0.603 58 P HA -0.244 4.197 4.420 0.035 0.000 0.222 58 P C -0.208 177.107 177.300 0.026 0.000 1.157 58 P CA 2.504 65.620 63.100 0.027 0.000 0.905 58 P CB 0.110 31.826 31.700 0.026 0.000 0.792 59 G N -4.120 104.692 108.800 0.020 0.000 4.212 59 G HA2 0.063 4.034 3.960 0.017 0.000 0.199 59 G HA3 0.063 4.034 3.960 0.018 0.000 0.199 59 G C -1.489 173.418 174.900 0.013 0.000 0.986 59 G CA -0.294 44.816 45.100 0.017 0.000 0.985 59 G HN -0.066 8.231 8.290 0.017 0.004 0.378 60 M N 0.769 120.376 119.600 0.011 0.000 2.618 60 M HA 0.319 4.803 4.480 0.007 0.000 0.281 60 M C -2.068 174.236 176.300 0.006 0.000 1.267 60 M CA -1.159 54.145 55.300 0.007 0.000 0.845 60 M CB 3.552 36.156 32.600 0.006 0.000 1.732 60 M HN -0.417 7.880 8.290 0.012 0.000 0.461 61 D N 0.758 121.160 120.400 0.003 0.000 2.455 61 D HA -0.038 4.603 4.640 0.002 0.000 0.241 61 D C 1.431 177.729 176.300 -0.002 0.000 1.138 61 D CA 1.328 55.328 54.000 0.000 0.000 0.877 61 D CB 1.203 42.002 40.800 -0.003 0.000 1.187 61 D HN 0.112 8.484 8.370 0.002 0.000 0.451 62 G N 1.673 110.470 108.800 -0.004 0.000 2.586 62 G HA2 -0.161 3.796 3.960 -0.004 0.000 0.215 62 G HA3 -0.161 3.793 3.960 -0.009 0.000 0.215 62 G C 0.753 175.645 174.900 -0.014 0.000 1.128 62 G CA 1.509 46.604 45.100 -0.007 0.000 0.774 62 G HN 0.723 9.012 8.290 -0.003 0.000 0.543 63 I N 1.183 121.745 120.570 -0.014 0.000 2.193 63 I HA -0.456 3.701 4.170 -0.022 0.000 0.240 63 I C 1.125 177.233 176.117 -0.014 0.000 1.084 63 I CA 3.617 64.906 61.300 -0.017 0.000 1.365 63 I CB -0.385 37.606 38.000 -0.016 0.000 1.064 63 I HN -0.575 7.559 8.210 -0.011 0.070 0.410 64 E N -0.947 119.248 120.200 -0.009 0.000 2.153 64 E HA -0.271 4.074 4.350 -0.009 0.000 0.194 64 E C 2.653 179.249 176.600 -0.007 0.000 0.988 64 E CA 2.531 58.926 56.400 -0.007 0.000 0.811 64 E CB -0.687 29.010 29.700 -0.005 0.000 0.746 64 E HN -0.572 7.783 8.360 -0.008 0.000 0.466 65 I N -2.037 118.530 120.570 -0.006 0.000 2.353 65 I HA -0.307 3.861 4.170 -0.003 0.000 0.248 65 I C 1.944 178.056 176.117 -0.009 0.000 1.119 65 I CA 3.808 65.105 61.300 -0.005 0.000 1.417 65 I CB -0.142 37.857 38.000 -0.001 0.000 1.078 65 I HN -0.290 7.905 8.210 -0.006 0.011 0.421 66 L N -2.242 118.972 121.223 -0.014 0.000 2.093 66 L HA -0.168 4.161 4.340 -0.019 0.000 0.208 66 L C 1.427 178.286 176.870 -0.018 0.000 1.085 66 L CA 3.234 58.062 54.840 -0.020 0.000 0.755 66 L CB -0.870 41.172 42.059 -0.028 0.000 0.904 66 L HN -0.081 7.935 8.230 -0.014 0.206 0.435 67 K N -2.641 117.750 120.400 -0.016 0.000 2.167 67 K HA -0.218 4.092 4.320 -0.016 0.000 0.203 67 K C 2.293 178.886 176.600 -0.012 0.000 1.052 67 K CA 2.738 59.016 56.287 -0.014 0.000 0.956 67 K CB -0.188 32.304 32.500 -0.013 0.000 0.735 67 K HN 0.184 8.412 8.250 -0.015 0.013 0.451 68 R N -0.808 119.686 120.500 -0.010 0.000 2.115 68 R HA -0.233 4.102 4.340 -0.008 0.000 0.230 68 R C 2.518 178.812 176.300 -0.010 0.000 1.111 68 R CA 2.703 58.797 56.100 -0.009 0.000 0.976 68 R CB -0.402 29.894 30.300 -0.006 0.000 0.870 68 R HN -0.247 8.018 8.270 -0.010 0.000 0.445 69 M N -4.144 115.449 119.600 -0.011 0.000 2.558 69 M HA 0.154 4.627 4.480 -0.012 0.000 0.255 69 M C 1.243 177.534 176.300 -0.014 0.000 1.113 69 M CA 2.334 57.626 55.300 -0.012 0.000 1.097 69 M CB -0.285 32.308 32.600 -0.012 0.000 1.426 69 M HN -0.011 8.193 8.290 -0.011 0.079 0.488 70 K N 0.596 120.987 120.400 -0.014 0.000 2.228 70 K HA -0.129 4.311 4.320 -0.015 -0.129 0.202 70 K C 1.656 178.249 176.600 -0.012 0.000 1.051 70 K CA 2.526 58.805 56.287 -0.015 0.000 0.960 70 K CB -0.680 31.810 32.500 -0.016 0.000 0.743 70 K HN -0.037 7.957 8.250 -0.014 0.247 0.458 71 V N -1.724 118.184 119.914 -0.011 0.000 2.591 71 V HA -0.288 3.826 4.120 -0.009 0.000 0.249 71 V C 1.480 177.568 176.094 -0.010 0.000 1.053 71 V CA 2.375 64.669 62.300 -0.010 0.000 1.068 71 V CB 0.371 32.189 31.823 -0.009 0.000 0.689 71 V HN -0.412 7.636 8.190 -0.011 0.136 0.462 72 I N -6.832 113.731 120.570 -0.011 0.000 2.716 72 I HA -0.042 4.121 4.170 -0.011 0.000 0.259 72 I C -0.114 175.995 176.117 -0.012 0.000 1.172 72 I CA 1.243 62.536 61.300 -0.012 0.000 1.478 72 I CB 0.633 38.625 38.000 -0.014 0.000 1.104 72 I HN -0.684 7.520 8.210 -0.011 0.000 0.439 73 D N -0.606 119.787 120.400 -0.012 0.000 2.445 73 D HA 0.148 4.781 4.640 -0.010 0.000 0.236 73 D C -0.188 176.106 176.300 -0.011 0.000 1.315 73 D CA 0.281 54.275 54.000 -0.011 0.000 0.924 73 D CB 1.833 42.626 40.800 -0.012 0.000 1.447 73 D HN -0.397 7.764 8.370 -0.012 0.202 0.532 74 E N 1.790 121.984 120.200 -0.010 0.000 2.516 74 E HA -0.236 4.105 4.350 -0.014 0.000 0.199 74 E C 0.077 176.671 176.600 -0.009 0.000 1.069 74 E CA 1.588 57.981 56.400 -0.011 0.000 0.876 74 E CB -0.006 29.689 29.700 -0.010 0.000 0.843 74 E HN 0.192 8.547 8.360 -0.009 0.000 0.530 75 N N -2.762 115.934 118.700 -0.007 0.000 2.331 75 N HA -0.155 4.584 4.740 -0.000 0.000 0.180 75 N C 0.047 175.555 175.510 -0.003 0.000 1.019 75 N CA 1.139 54.188 53.050 -0.002 0.000 0.881 75 N CB 0.325 38.812 38.487 -0.000 0.000 0.972 75 N HN -0.247 8.023 8.380 -0.007 0.105 0.435 76 I N -1.258 119.306 120.570 -0.009 0.000 3.004 76 I HA -0.149 4.126 4.170 -0.006 -0.108 0.287 76 I C -1.411 174.689 176.117 -0.027 0.000 1.144 76 I CA 0.465 61.757 61.300 -0.013 0.000 1.353 76 I CB 1.265 39.256 38.000 -0.015 0.000 1.417 76 I HN -0.306 7.716 8.210 -0.010 0.182 0.602 77 R N 1.939 122.413 120.500 -0.042 0.000 2.869 77 R HA 0.705 5.095 4.340 -0.065 -0.089 0.263 77 R C -1.968 174.281 176.300 -0.085 0.000 1.066 77 R CA -2.145 53.911 56.100 -0.073 0.000 0.960 77 R CB 3.953 34.190 30.300 -0.105 0.000 1.221 77 R HN 0.740 8.888 8.270 -0.036 0.100 0.474 78 V N -6.775 113.074 119.914 -0.108 0.000 2.925 78 V HA 0.763 5.006 4.120 -0.085 -0.174 0.311 78 V C -1.651 174.372 176.094 -0.119 0.000 1.104 78 V CA -2.479 59.765 62.300 -0.094 0.000 0.954 78 V CB 3.712 35.497 31.823 -0.064 0.000 1.022 78 V HN 0.010 8.124 8.190 -0.126 0.000 0.427 79 I N 2.416 122.933 120.570 -0.089 0.000 2.692 79 I HA 0.465 4.724 4.170 -0.100 -0.149 0.285 79 I C -0.043 176.072 176.117 -0.003 0.000 1.191 79 I CA -1.249 60.018 61.300 -0.055 0.000 1.128 79 I CB 0.036 38.029 38.000 -0.012 0.000 1.585 79 I HN 0.860 8.879 8.210 -0.073 0.147 0.558 80 I N 1.361 121.912 120.570 -0.031 0.000 2.692 80 I HA 0.199 4.550 4.170 -0.002 -0.182 0.284 80 I C -1.426 174.701 176.117 0.017 0.000 1.159 80 I CA -1.249 60.045 61.300 -0.011 0.000 1.423 80 I CB 0.039 38.023 38.000 -0.026 0.000 1.380 80 I HN -0.323 7.849 8.210 -0.063 0.000 0.580 81 M N 6.109 125.727 119.600 0.030 0.000 2.300 81 M HA 0.842 5.592 4.480 0.090 -0.216 0.348 81 M C -0.243 176.082 176.300 0.042 0.000 1.151 81 M CA -0.837 54.495 55.300 0.053 0.000 1.046 81 M CB 1.561 34.181 32.600 0.035 0.000 1.647 81 M HN 0.720 8.900 8.290 0.018 0.121 0.451 82 T N 1.450 116.042 114.554 0.063 0.000 2.901 82 T HA 0.488 4.863 4.350 0.042 0.000 0.293 82 T C -0.253 174.506 174.700 0.098 0.000 1.084 82 T CA -2.433 59.702 62.100 0.058 0.000 1.008 82 T CB 2.576 71.462 68.868 0.029 0.000 1.170 82 T HN 0.657 8.953 8.240 0.093 0.000 0.509 83 A N 6.337 129.211 122.820 0.091 0.000 2.900 83 A HA -0.044 4.354 4.320 0.130 0.000 0.246 83 A C -1.082 176.628 177.584 0.210 0.000 1.725 83 A CA -0.147 51.965 52.037 0.125 0.000 1.400 83 A CB -1.829 17.223 19.000 0.087 0.000 0.973 83 A HN 0.469 9.001 8.150 0.064 -0.344 0.635 84 Y N -2.760 117.568 120.300 0.045 0.000 4.134 84 Y HA -0.464 4.120 4.550 0.057 0.000 0.234 84 Y C -0.747 175.166 175.900 0.023 0.000 1.200 84 Y CA 0.688 58.814 58.100 0.044 0.000 1.958 84 Y CB -2.230 36.257 38.460 0.045 0.000 1.605 84 Y HN -0.143 8.152 8.280 0.224 0.120 0.690 85 G N -1.791 106.978 108.800 -0.052 0.000 2.898 85 G HA2 -0.278 3.631 3.960 -0.085 0.000 0.267 85 G HA3 -0.278 3.549 3.960 -0.221 0.000 0.267 85 G C -0.029 174.828 174.900 -0.071 0.000 1.061 85 G CA 0.010 45.039 45.100 -0.119 0.000 1.230 85 G HN -0.479 7.793 8.290 0.027 0.035 0.569 86 E N 1.807 121.992 120.200 -0.024 0.000 2.463 86 E HA -0.175 4.176 4.350 0.002 0.000 0.191 86 E C -0.101 176.488 176.600 -0.019 0.000 1.083 86 E CA 0.106 56.502 56.400 -0.007 0.000 0.872 86 E CB 0.111 29.817 29.700 0.009 0.000 0.966 86 E HN -0.455 7.897 8.360 -0.014 0.000 0.491 87 L N -3.681 117.519 121.223 -0.037 0.000 5.820 87 L HA -0.445 3.867 4.340 -0.047 0.000 0.267 87 L C 0.797 177.651 176.870 -0.026 0.000 1.167 87 L CA 0.538 55.356 54.840 -0.037 0.000 1.356 87 L CB -0.216 41.823 42.059 -0.033 0.000 2.143 87 L HN -0.563 7.513 8.230 -0.052 0.123 0.883 88 D N -3.366 117.019 120.400 -0.024 0.000 4.471 88 D HA -0.493 4.136 4.640 -0.019 0.000 0.191 88 D C 1.379 177.667 176.300 -0.021 0.000 0.625 88 D CA 3.012 57.000 54.000 -0.019 0.000 1.190 88 D CB -0.934 39.858 40.800 -0.013 0.000 0.677 88 D HN 0.224 8.578 8.370 -0.026 0.000 0.467 89 M N 0.355 119.944 119.600 -0.018 0.000 2.144 89 M HA -0.494 3.976 4.480 -0.018 0.000 0.260 89 M C 2.098 178.383 176.300 -0.026 0.000 1.067 89 M CA 3.691 58.980 55.300 -0.018 0.000 1.095 89 M CB -0.085 32.507 32.600 -0.013 0.000 1.365 89 M HN -0.134 8.148 8.290 -0.014 0.000 0.406 90 I N -2.007 118.545 120.570 -0.030 0.000 2.163 90 I HA -0.407 3.738 4.170 -0.041 0.000 0.243 90 I C 1.857 177.946 176.117 -0.048 0.000 1.085 90 I CA 3.176 64.450 61.300 -0.042 0.000 1.347 90 I CB -1.605 36.365 38.000 -0.050 0.000 1.044 90 I HN -0.086 7.992 8.210 -0.026 0.116 0.408 91 Q N -1.639 118.135 119.800 -0.043 0.000 1.993 91 Q HA -0.395 3.916 4.340 -0.048 0.000 0.202 91 Q C 2.318 178.296 176.000 -0.038 0.000 0.984 91 Q CA 3.361 59.139 55.803 -0.042 0.000 0.837 91 Q CB -0.420 28.297 28.738 -0.034 0.000 0.902 91 Q HN -0.605 7.552 8.270 -0.038 0.090 0.423 92 E N -0.500 119.681 120.200 -0.031 0.000 2.160 92 E HA -0.400 3.934 4.350 -0.027 0.000 0.195 92 E C 2.344 178.925 176.600 -0.033 0.000 0.991 92 E CA 2.800 59.184 56.400 -0.028 0.000 0.810 92 E CB -0.202 29.484 29.700 -0.022 0.000 0.742 92 E HN -0.264 8.079 8.360 -0.029 0.000 0.466 93 S N 0.589 116.266 115.700 -0.037 0.000 2.398 93 S HA -0.393 4.055 4.470 -0.037 0.000 0.220 93 S C 2.085 176.653 174.600 -0.053 0.000 1.038 93 S CA 3.794 61.968 58.200 -0.043 0.000 1.080 93 S CB -0.299 62.873 63.200 -0.046 0.000 1.039 93 S HN 0.040 8.118 8.310 -0.036 0.210 0.419 94 K N -0.331 120.030 120.400 -0.065 0.000 2.113 94 K HA -0.281 4.122 4.320 -0.091 -0.138 0.208 94 K C 3.049 179.614 176.600 -0.058 0.000 1.047 94 K CA 2.225 58.467 56.287 -0.076 0.000 0.928 94 K CB -0.545 31.905 32.500 -0.084 0.000 0.716 94 K HN -0.748 7.463 8.250 -0.066 0.000 0.446 95 E N 0.740 120.912 120.200 -0.046 0.000 2.118 95 E HA -0.259 4.071 4.350 -0.032 0.000 0.195 95 E C 1.692 178.273 176.600 -0.032 0.000 0.992 95 E CA 2.219 58.598 56.400 -0.035 0.000 0.804 95 E CB -0.513 29.169 29.700 -0.030 0.000 0.741 95 E HN -0.290 8.026 8.360 -0.047 0.017 0.458 96 L N -5.091 116.112 121.223 -0.034 0.000 2.446 96 L HA -0.145 4.180 4.340 -0.025 0.000 0.219 96 L C -0.254 176.595 176.870 -0.034 0.000 1.116 96 L CA 0.150 54.972 54.840 -0.030 0.000 0.844 96 L CB 0.628 42.670 42.059 -0.028 0.000 0.970 96 L HN -0.293 7.777 8.230 -0.038 0.136 0.457 97 G N -6.613 102.160 108.800 -0.046 0.000 3.288 97 G HA2 -0.151 3.779 3.960 -0.049 0.000 0.219 97 G HA3 -0.151 3.781 3.960 -0.046 0.000 0.219 97 G C -1.636 173.215 174.900 -0.081 0.000 0.944 97 G CA -0.372 44.696 45.100 -0.054 0.000 0.854 97 G HN -0.820 7.278 8.290 -0.050 0.162 0.632 98 A N 1.103 123.871 122.820 -0.087 0.000 2.409 98 A HA 0.348 4.762 4.320 -0.127 -0.170 0.262 98 A C 0.568 178.053 177.584 -0.166 0.000 1.113 98 A CA -0.635 51.330 52.037 -0.119 0.000 0.790 98 A CB 0.802 19.743 19.000 -0.098 0.000 1.046 98 A HN -0.505 7.602 8.150 -0.072 0.000 0.496 99 L N 3.171 124.240 121.223 -0.257 0.000 2.044 99 L HA -0.138 4.010 4.340 -0.320 0.000 0.205 99 L C 0.763 177.454 176.870 -0.297 0.000 1.075 99 L CA 2.056 56.661 54.840 -0.391 0.000 0.747 99 L CB 0.118 41.687 42.059 -0.817 0.000 0.903 99 L HN 0.885 8.865 8.230 -0.256 0.096 0.435 100 T N -6.137 108.240 114.554 -0.296 0.000 2.900 100 T HA 0.132 4.294 4.350 -0.313 0.000 0.303 100 T C -2.001 172.517 174.700 -0.304 0.000 1.142 100 T CA -1.976 59.908 62.100 -0.360 0.000 1.007 100 T CB 2.855 71.363 68.868 -0.600 0.000 1.156 100 T HN -0.770 7.307 8.240 -0.270 0.000 0.490 101 A N 2.445 125.067 122.820 -0.329 0.000 2.644 101 A HA 0.569 5.146 4.320 -0.113 -0.325 0.343 101 A C -1.323 176.154 177.584 -0.178 0.000 1.324 101 A CA -1.402 50.522 52.037 -0.188 0.000 0.846 101 A CB 0.673 19.596 19.000 -0.128 0.000 1.128 101 A HN 0.083 8.010 8.150 -0.373 0.000 0.484 102 F N 2.811 122.766 119.950 0.008 0.000 2.418 102 F HA -0.089 4.488 4.527 0.084 0.000 0.341 102 F C -0.865 174.976 175.800 0.067 0.000 1.120 102 F CA 1.090 59.119 58.000 0.048 0.000 1.232 102 F CB 1.403 40.416 39.000 0.022 0.000 1.175 102 F HN -0.623 7.712 8.300 0.058 0.000 0.569 103 A N 1.822 124.870 122.820 0.381 0.000 2.578 103 A HA 0.945 5.616 4.320 0.226 -0.215 0.255 103 A C -0.660 177.123 177.584 0.331 0.000 1.251 103 A CA -1.982 50.240 52.037 0.308 0.000 0.882 103 A CB 2.863 22.099 19.000 0.393 0.000 1.416 103 A HN 0.205 8.656 8.150 0.501 0.000 0.462 104 K N -0.859 119.702 120.400 0.268 0.000 2.020 104 K HA -0.156 4.346 4.320 0.303 0.000 0.212 104 K C -1.323 175.456 176.600 0.299 0.000 1.050 104 K CA 2.499 58.941 56.287 0.258 0.000 0.929 104 K CB -1.676 30.897 32.500 0.121 0.000 0.714 104 K HN 0.196 8.587 8.250 0.235 0.000 0.443 105 P HA 0.026 4.430 4.420 -0.027 0.000 0.273 105 P C -1.692 175.753 177.300 0.242 0.000 1.428 105 P CA -0.417 62.742 63.100 0.097 0.000 0.995 105 P CB -1.336 30.376 31.700 0.020 0.000 1.286 106 F N -0.639 119.348 119.950 0.062 0.000 2.529 106 F HA 0.445 5.230 4.527 0.117 -0.188 0.320 106 F C -0.979 174.824 175.800 0.004 0.000 1.118 106 F CA -3.312 54.716 58.000 0.046 0.000 0.915 106 F CB 2.043 41.028 39.000 -0.025 0.000 1.161 106 F HN -0.631 7.508 8.300 -0.268 0.000 0.445 107 D N 4.782 125.227 120.400 0.074 0.000 2.378 107 D HA -0.153 4.434 4.640 -0.088 0.000 0.227 107 D C 1.271 177.583 176.300 0.021 0.000 1.012 107 D CA 1.225 55.224 54.000 -0.002 0.000 0.905 107 D CB 0.281 41.121 40.800 0.066 0.000 0.895 107 D HN 0.526 9.350 8.370 0.178 -0.347 0.532 108 I N -1.918 118.766 120.570 0.189 0.000 4.352 108 I HA -0.664 3.742 4.170 0.394 0.000 0.074 108 I C 0.170 176.354 176.117 0.111 0.000 0.580 108 I CA 2.808 64.249 61.300 0.234 0.000 1.060 108 I CB -0.662 37.425 38.000 0.146 0.000 0.947 108 I HN -0.197 8.110 8.210 0.366 0.123 0.174 109 D N -1.127 119.333 120.400 0.100 0.000 2.178 109 D HA -0.222 4.492 4.640 0.124 0.000 0.202 109 D C 0.929 177.325 176.300 0.160 0.000 0.974 109 D CA 3.995 58.075 54.000 0.133 0.000 0.841 109 D CB -0.236 40.657 40.800 0.156 0.000 0.953 109 D HN -0.003 8.318 8.370 0.079 0.097 0.478 110 E N -2.973 117.315 120.200 0.147 0.000 2.204 110 E HA -0.265 4.220 4.350 0.226 0.000 0.194 110 E C 2.005 178.690 176.600 0.142 0.000 0.989 110 E CA 2.593 59.107 56.400 0.189 0.000 0.824 110 E CB -0.512 29.332 29.700 0.241 0.000 0.756 110 E HN 0.561 8.986 8.360 0.127 0.011 0.477 111 I N 0.071 120.594 120.570 -0.077 0.000 2.400 111 I HA -0.304 3.578 4.170 -0.480 0.000 0.248 111 I C 1.799 178.000 176.117 0.139 0.000 1.109 111 I CA 2.880 64.011 61.300 -0.282 0.000 1.425 111 I CB 0.005 37.704 38.000 -0.502 0.000 1.094 111 I HN -0.565 7.477 8.210 -0.032 0.148 0.425 112 R N -0.430 120.257 120.500 0.312 0.000 2.092 112 R HA -0.267 4.407 4.340 0.557 0.000 0.231 112 R C 1.589 178.006 176.300 0.195 0.000 1.119 112 R CA 2.742 59.079 56.100 0.394 0.000 0.970 112 R CB -1.162 29.333 30.300 0.325 0.000 0.864 112 R HN -0.130 8.272 8.270 0.220 0.000 0.440 113 D N -0.529 119.957 120.400 0.143 0.000 2.117 113 D HA -0.249 4.388 4.640 -0.006 0.000 0.197 113 D C 1.408 177.773 176.300 0.109 0.000 0.987 113 D CA 3.598 57.639 54.000 0.068 0.000 0.829 113 D CB 0.063 40.910 40.800 0.078 0.000 0.961 113 D HN 0.357 8.694 8.370 0.158 0.127 0.460 114 A N -0.830 122.107 122.820 0.196 0.000 1.877 114 A HA -0.233 4.230 4.320 0.239 0.000 0.216 114 A C 2.127 179.896 177.584 0.309 0.000 1.186 114 A CA 3.195 55.411 52.037 0.298 0.000 0.620 114 A CB -0.649 18.645 19.000 0.491 0.000 0.822 114 A HN -0.351 7.745 8.150 0.212 0.181 0.443 115 V N -4.147 115.845 119.914 0.129 0.000 2.343 115 V HA -0.589 3.571 4.120 0.067 0.000 0.247 115 V C 1.596 177.863 176.094 0.288 0.000 1.051 115 V CA 3.580 65.900 62.300 0.033 0.000 1.036 115 V CB -0.727 30.760 31.823 -0.560 0.000 0.654 115 V HN -0.253 7.972 8.190 0.059 0.000 0.451 116 K N 2.305 122.861 120.400 0.260 0.000 1.991 116 K HA -0.273 4.321 4.320 0.244 -0.128 0.212 116 K C 1.782 178.458 176.600 0.126 0.000 1.049 116 K CA 2.757 59.166 56.287 0.203 0.000 0.932 116 K CB 0.105 32.671 32.500 0.111 0.000 0.717 116 K HN -0.324 8.048 8.250 0.203 0.000 0.441 117 K N -4.666 115.770 120.400 0.061 0.000 2.442 117 K HA -0.142 4.160 4.320 -0.031 0.000 0.198 117 K C 1.891 178.420 176.600 -0.119 0.000 1.042 117 K CA 2.230 58.487 56.287 -0.050 0.000 0.958 117 K CB -0.166 32.262 32.500 -0.119 0.000 0.766 117 K HN -0.182 8.110 8.250 0.069 0.000 0.474 118 Y N -2.697 117.637 120.300 0.057 0.000 2.343 118 Y HA -0.041 4.529 4.550 0.032 0.000 0.294 118 Y C -0.659 175.278 175.900 0.061 0.000 1.122 118 Y CA 2.497 60.626 58.100 0.048 0.000 1.173 118 Y CB 1.856 40.337 38.460 0.036 0.000 1.077 118 Y HN -0.521 7.751 8.280 0.235 0.150 0.542 119 L N -1.334 120.041 121.223 0.253 0.000 2.573 119 L HA 0.430 4.835 4.340 0.108 0.000 0.260 119 L C -2.917 174.005 176.870 0.088 0.000 0.997 119 L CA -2.847 52.090 54.840 0.161 0.000 0.890 119 L CB 2.947 45.119 42.059 0.189 0.000 1.179 119 L HN -0.060 8.243 8.230 0.302 0.108 0.439 120 P HA 0.348 4.799 4.420 0.044 -0.006 0.301 120 P C -1.945 175.349 177.300 -0.010 0.000 1.348 120 P CA -0.967 62.153 63.100 0.034 0.000 0.826 120 P CB 0.583 32.325 31.700 0.069 0.000 0.945 121 L N 3.470 124.658 121.223 -0.057 0.000 2.546 121 L HA 0.271 4.590 4.340 -0.036 0.000 0.182 121 L C -0.085 176.814 176.870 0.049 0.000 1.167 121 L CA 0.484 55.294 54.840 -0.050 0.000 0.845 121 L CB 2.135 44.101 42.059 -0.155 0.000 1.134 121 L HN 0.191 8.565 8.230 -0.097 -0.202 0.500 122 K N -6.086 114.335 120.400 0.035 0.000 2.757 122 K HA 0.163 4.607 4.320 0.206 0.000 0.201 122 K C -0.792 175.759 176.600 -0.082 0.000 1.495 122 K CA -0.450 55.874 56.287 0.061 0.000 1.090 122 K CB 3.075 35.590 32.500 0.025 0.000 1.796 122 K HN -0.325 7.910 8.250 -0.025 0.000 0.523 123 S N -1.637 114.033 115.700 -0.051 0.000 3.795 123 S HA -0.423 4.135 4.470 0.031 -0.069 0.682 123 S C -0.389 174.143 174.600 -0.114 0.000 1.792 123 S CA 1.315 59.484 58.200 -0.051 0.000 1.892 123 S CB -0.169 63.005 63.200 -0.043 0.000 0.343 123 S HN -0.027 8.177 8.310 -0.017 0.095 1.341 124 N N 0.633 119.295 118.700 -0.063 0.000 2.349 124 N HA -0.455 4.270 4.740 -0.026 0.000 0.190 124 N C -0.956 174.551 175.510 -0.004 0.000 0.638 124 N CA 2.675 55.695 53.050 -0.049 0.000 1.509 124 N CB -1.259 37.167 38.487 -0.102 0.000 1.496 124 N HN 0.617 9.398 8.380 -0.014 -0.409 0.396 125 L N -0.490 120.730 121.223 -0.005 0.000 1.728 125 L HA 0.124 4.452 4.340 -0.019 0.000 0.193 125 L C -1.727 175.112 176.870 -0.050 0.000 1.247 125 L CA 1.585 56.421 54.840 -0.007 0.000 1.304 125 L CB 1.165 43.241 42.059 0.028 0.000 2.616 125 L HN 0.156 8.375 8.230 -0.019 0.000 0.504 126 E N -0.089 120.106 120.200 -0.008 0.000 2.518 126 E HA 0.260 4.414 4.350 -0.327 0.000 0.240 126 E C -1.284 175.307 176.600 -0.015 0.000 0.996 126 E CA -0.994 55.317 56.400 -0.148 0.000 0.768 126 E CB 0.291 29.911 29.700 -0.132 0.000 1.329 126 E HN 0.064 8.492 8.360 0.112 0.000 0.408 127 H N -0.657 118.463 119.070 0.084 0.000 1.452 127 H HA -0.368 4.284 4.556 0.159 0.000 0.090 127 H C -1.137 174.270 175.328 0.131 0.000 1.904 127 H CA 0.827 56.962 56.048 0.145 0.000 1.901 127 H CB -0.561 29.293 29.762 0.152 0.000 2.257 127 H HN 0.429 8.524 8.280 -0.309 0.000 0.961 128 H N 1.683 120.938 119.070 0.308 0.000 2.690 128 H HA 0.167 4.798 4.556 0.125 0.000 0.280 128 H C -0.431 175.025 175.328 0.213 0.000 1.138 128 H CA -0.175 55.980 56.048 0.178 0.000 1.241 128 H CB -0.402 29.412 29.762 0.086 0.000 1.394 128 H HN 0.092 8.721 8.280 0.582 0.000 0.489 129 H N 4.000 123.179 119.070 0.181 0.000 2.896 129 H HA 0.213 4.877 4.556 0.181 0.000 0.318 129 H C -0.713 174.731 175.328 0.193 0.000 1.409 129 H CA -1.764 54.398 56.048 0.191 0.000 1.328 129 H CB 0.571 30.456 29.762 0.206 0.000 1.940 129 H HN 0.114 8.411 8.280 0.029 0.000 0.665 130 H N -1.103 118.083 119.070 0.194 0.000 2.326 130 H HA -0.161 4.432 4.556 0.062 0.000 0.301 130 H C 0.316 175.665 175.328 0.035 0.000 1.081 130 H CA 1.412 57.517 56.048 0.094 0.000 1.334 130 H CB 0.440 30.266 29.762 0.107 0.000 1.385 130 H HN 0.294 8.880 8.280 0.509 0.000 0.504 131 H N -2.118 117.099 119.070 0.245 0.000 2.790 131 H HA 0.016 4.677 4.556 0.175 0.000 0.358 131 H C 0.026 175.297 175.328 -0.096 0.000 1.103 131 H CA 0.346 56.487 56.048 0.155 0.000 1.426 131 H CB 0.628 30.573 29.762 0.304 0.000 1.424 131 H HN -0.003 8.683 8.280 0.677 0.000 0.599 132 H N 0.000 119.060 119.070 -0.017 0.000 2.539 132 H HA 0.000 4.450 4.556 -0.176 0.000 0.296 132 H CA 0.000 56.007 56.048 -0.069 0.000 1.023 132 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 132 H HN 0.000 8.433 8.280 0.255 0.000 0.496