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 2bo5_1_A DATA FIRST_RESID 1 DATA SEQUENCE FAKLVRPPVQ IYGIEGRYAT ALYSAASKQN KLEQVEKELL RVGQILKEPK DATA SEQUENCE MAASLLNPYV KRSVKVKSLS DMTAKEKFSP LTSNLINLLA ENGRLTNTPA DATA SEQUENCE VISAFSTMMS VHRGEVPCTV 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 F HA 0.000 4.528 4.527 0.002 0.000 0.279 1 F C 0.000 175.801 175.800 0.002 0.000 0.967 1 F CA 0.000 58.001 58.000 0.002 0.000 1.383 1 F CB 0.000 39.001 39.000 0.002 0.000 1.145 2 A N 0.266 123.259 122.820 0.289 0.000 2.872 2 A HA -0.254 4.129 4.320 0.105 0.000 0.273 2 A C -0.547 177.096 177.584 0.097 0.000 1.442 2 A CA 0.742 52.860 52.037 0.135 0.000 0.801 2 A CB -1.130 17.927 19.000 0.096 0.000 1.031 2 A HN 0.069 8.453 8.150 0.390 0.000 0.582 3 K N -1.301 119.161 120.400 0.103 0.000 1.963 3 K HA -0.197 4.150 4.320 0.045 0.000 0.216 3 K C 0.513 177.140 176.600 0.046 0.000 1.045 3 K CA 1.019 57.341 56.287 0.058 0.000 0.954 3 K CB 0.074 32.602 32.500 0.046 0.000 0.732 3 K HN -0.098 8.221 8.250 0.149 0.020 0.442 4 L N -3.842 117.409 121.223 0.047 0.000 0.588 4 L HA -0.177 4.184 4.340 0.036 0.000 0.356 4 L C -0.011 176.874 176.870 0.026 0.000 0.998 4 L CA 0.049 54.910 54.840 0.035 0.000 1.223 4 L CB -0.229 41.850 42.059 0.033 0.000 0.010 4 L HN -0.613 7.652 8.230 0.058 0.000 0.092 5 V N -2.490 117.437 119.914 0.022 0.000 3.307 5 V HA 0.140 4.269 4.120 0.015 0.000 0.244 5 V C -0.472 175.631 176.094 0.015 0.000 1.196 5 V CA 0.764 63.074 62.300 0.017 0.000 1.132 5 V CB 0.426 32.257 31.823 0.015 0.000 0.875 5 V HN -0.100 8.104 8.190 0.023 0.000 0.468 6 R N -0.295 120.216 120.500 0.018 0.000 2.855 6 R HA -0.111 4.241 4.340 0.020 0.000 0.288 6 R C -1.934 174.375 176.300 0.016 0.000 0.942 6 R CA -0.228 55.883 56.100 0.018 0.000 0.705 6 R CB -2.473 27.837 30.300 0.017 0.000 1.791 6 R HN 0.026 8.308 8.270 0.019 0.000 0.478 7 P HA 0.096 4.521 4.420 0.008 0.000 0.267 7 P C -1.814 175.493 177.300 0.011 0.000 1.201 7 P CA -0.870 62.238 63.100 0.013 0.000 0.775 7 P CB 0.070 31.781 31.700 0.019 0.000 0.854 8 P HA 0.051 4.467 4.420 -0.008 0.000 0.274 8 P C -2.223 175.061 177.300 -0.026 0.000 1.231 8 P CA 0.117 63.207 63.100 -0.017 0.000 0.790 8 P CB 0.560 32.240 31.700 -0.034 0.000 0.951 9 V N -1.838 118.057 119.914 -0.031 0.000 2.852 9 V HA 0.274 4.297 4.120 -0.161 0.000 0.300 9 V C -1.504 174.552 176.094 -0.063 0.000 1.205 9 V CA -1.133 61.145 62.300 -0.037 0.000 0.940 9 V CB 3.202 35.108 31.823 0.139 0.000 1.047 9 V HN -0.325 7.852 8.190 -0.022 0.000 0.429 10 Q N 0.602 120.232 119.800 -0.284 0.000 2.015 10 Q HA 0.040 4.416 4.340 0.059 0.000 0.167 10 Q C -2.436 173.411 176.000 -0.255 0.000 0.695 10 Q CA 0.227 55.950 55.803 -0.133 0.000 0.805 10 Q CB 0.998 29.683 28.738 -0.088 0.000 1.201 10 Q HN 0.199 8.018 8.270 -0.751 0.000 0.370 11 I N -2.101 118.060 120.570 -0.681 0.000 2.647 11 I HA 0.193 4.308 4.170 -0.093 0.000 0.295 11 I C -1.973 173.662 176.117 -0.804 0.000 1.078 11 I CA -0.727 60.292 61.300 -0.468 0.000 1.048 11 I CB 2.035 39.935 38.000 -0.168 0.000 1.239 11 I HN -0.561 7.212 8.210 -0.728 0.000 0.421 12 Y N 4.343 124.651 120.300 0.013 0.000 3.341 12 Y HA 0.316 4.871 4.550 0.009 0.000 0.179 12 Y C 0.014 175.923 175.900 0.015 0.000 0.929 12 Y CA -0.120 57.986 58.100 0.010 0.000 1.758 12 Y CB 0.499 38.960 38.460 0.002 0.000 1.446 12 Y HN -0.019 8.464 8.280 0.338 0.000 0.337 13 G N -0.701 108.258 108.800 0.264 0.000 4.399 13 G HA2 -0.173 3.858 3.960 0.118 0.000 0.158 13 G HA3 -0.173 3.863 3.960 0.126 0.000 0.158 13 G C 0.052 175.023 174.900 0.118 0.000 1.911 13 G CA 0.119 45.307 45.100 0.145 0.000 0.926 13 G HN -0.276 8.227 8.290 0.357 0.000 0.292 14 I N 1.892 122.513 120.570 0.085 0.000 2.163 14 I HA -0.225 4.006 4.170 0.102 0.000 0.243 14 I C 0.949 177.101 176.117 0.059 0.000 1.085 14 I CA 2.283 63.624 61.300 0.068 0.000 1.347 14 I CB -0.104 37.907 38.000 0.018 0.000 1.044 14 I HN -0.033 8.228 8.210 0.086 0.000 0.408 15 E N -1.194 118.967 120.200 -0.064 0.000 2.107 15 E HA -0.145 4.010 4.350 -0.325 0.000 0.191 15 E C 2.003 178.633 176.600 0.050 0.000 0.982 15 E CA 2.804 59.110 56.400 -0.157 0.000 0.809 15 E CB -0.456 29.044 29.700 -0.333 0.000 0.756 15 E HN 0.323 8.630 8.360 -0.088 0.000 0.459 16 G N -1.623 107.259 108.800 0.136 0.000 2.448 16 G HA2 -0.165 3.898 3.960 0.170 0.000 0.218 16 G HA3 -0.165 3.901 3.960 0.176 0.000 0.218 16 G C 0.696 175.694 174.900 0.164 0.000 1.135 16 G CA 0.897 46.097 45.100 0.168 0.000 0.784 16 G HN -0.011 8.287 8.290 0.147 0.080 0.543 17 R N 0.821 121.420 120.500 0.165 0.000 2.189 17 R HA -0.174 4.222 4.340 0.094 0.000 0.218 17 R C 1.679 178.086 176.300 0.177 0.000 1.074 17 R CA 2.233 58.417 56.100 0.139 0.000 0.991 17 R CB -0.203 30.166 30.300 0.115 0.000 0.883 17 R HN 0.200 8.341 8.270 0.159 0.224 0.457 18 Y N -0.585 119.738 120.300 0.038 0.000 2.128 18 Y HA -0.391 4.173 4.550 0.022 0.000 0.284 18 Y C 0.948 176.896 175.900 0.080 0.000 1.154 18 Y CA 2.991 61.115 58.100 0.040 0.000 1.149 18 Y CB -0.827 37.652 38.460 0.032 0.000 0.976 18 Y HN -0.753 7.632 8.280 0.410 0.141 0.505 19 A N -4.670 118.328 122.820 0.297 0.000 1.898 19 A HA -0.314 4.224 4.320 0.364 0.000 0.216 19 A C 1.500 179.234 177.584 0.250 0.000 1.181 19 A CA 2.522 54.764 52.037 0.342 0.000 0.620 19 A CB -0.112 19.177 19.000 0.482 0.000 0.819 19 A HN -0.013 8.322 8.150 0.309 0.000 0.442 20 T N -0.433 114.205 114.554 0.140 0.000 2.995 20 T HA -0.303 4.092 4.350 0.074 0.000 0.269 20 T C 1.592 176.200 174.700 -0.152 0.000 1.091 20 T CA 3.662 65.762 62.100 0.001 0.000 1.128 20 T CB -0.518 68.353 68.868 0.005 0.000 0.891 20 T HN -0.476 7.788 8.240 0.147 0.064 0.492 21 A N -0.051 122.733 122.820 -0.061 0.000 2.275 21 A HA 0.112 4.349 4.320 -0.139 0.000 0.212 21 A C -0.351 177.175 177.584 -0.097 0.000 1.201 21 A CA 1.211 53.185 52.037 -0.106 0.000 0.843 21 A CB -0.432 18.503 19.000 -0.108 0.000 0.873 21 A HN 0.444 8.364 8.150 0.013 0.237 0.492 22 L N -2.136 119.070 121.223 -0.028 0.000 2.600 22 L HA 0.205 4.531 4.340 -0.024 0.000 0.213 22 L C 0.660 177.583 176.870 0.088 0.000 1.045 22 L CA 1.503 56.358 54.840 0.025 0.000 0.863 22 L CB 1.559 43.663 42.059 0.075 0.000 1.189 22 L HN -0.595 7.446 8.230 0.020 0.201 0.484 23 Y N -0.176 120.162 120.300 0.062 0.000 2.516 23 Y HA -0.159 4.482 4.550 0.151 0.000 0.291 23 Y C 0.904 176.795 175.900 -0.015 0.000 1.131 23 Y CA 1.107 59.251 58.100 0.074 0.000 1.281 23 Y CB -0.724 37.736 38.460 0.001 0.000 1.013 23 Y HN 0.896 9.186 8.280 0.218 0.121 0.554 24 S N 1.555 116.863 115.700 -0.652 0.000 2.380 24 S HA -0.494 3.404 4.470 -0.953 0.000 0.229 24 S C 1.805 176.240 174.600 -0.274 0.000 1.043 24 S CA 3.859 61.696 58.200 -0.605 0.000 1.038 24 S CB -0.765 62.218 63.200 -0.362 0.000 0.872 24 S HN -0.395 7.691 8.310 -0.438 -0.039 0.456 25 A N -0.624 122.114 122.820 -0.135 0.000 1.929 25 A HA -0.089 4.200 4.320 -0.051 0.000 0.216 25 A C 1.625 179.222 177.584 0.021 0.000 1.176 25 A CA 2.363 54.374 52.037 -0.044 0.000 0.628 25 A CB -0.777 18.210 19.000 -0.022 0.000 0.816 25 A HN -0.606 7.463 8.150 -0.129 0.004 0.444 26 A N -1.226 121.642 122.820 0.080 0.000 1.902 26 A HA -0.336 4.070 4.320 0.143 0.000 0.217 26 A C 2.048 179.766 177.584 0.223 0.000 1.181 26 A CA 2.763 54.912 52.037 0.187 0.000 0.623 26 A CB -1.084 18.111 19.000 0.324 0.000 0.818 26 A HN -0.551 7.515 8.150 0.058 0.119 0.443 27 S N -1.682 114.165 115.700 0.245 0.000 2.359 27 S HA -0.345 4.399 4.470 0.456 0.000 0.224 27 S C 2.104 176.813 174.600 0.181 0.000 1.035 27 S CA 3.669 62.056 58.200 0.312 0.000 1.018 27 S CB -0.186 63.166 63.200 0.255 0.000 0.876 27 S HN 0.526 8.797 8.310 0.128 0.116 0.448 28 K N -1.158 119.291 120.400 0.082 0.000 2.160 28 K HA -0.236 4.111 4.320 0.046 0.000 0.206 28 K C 1.547 178.186 176.600 0.065 0.000 1.047 28 K CA 2.318 58.636 56.287 0.052 0.000 0.930 28 K CB -0.024 32.487 32.500 0.018 0.000 0.720 28 K HN -0.677 7.597 8.250 0.040 0.000 0.450 29 Q N -3.129 116.722 119.800 0.086 0.000 2.226 29 Q HA -0.102 4.275 4.340 0.061 0.000 0.199 29 Q C 0.471 176.532 176.000 0.102 0.000 0.945 29 Q CA 0.836 56.687 55.803 0.081 0.000 0.861 29 Q CB 1.620 30.404 28.738 0.076 0.000 0.953 29 Q HN -0.545 7.635 8.270 0.100 0.149 0.490 30 N N -4.520 114.271 118.700 0.151 0.000 3.362 30 N HA -0.248 4.643 4.740 0.253 0.000 0.243 30 N C -1.084 174.521 175.510 0.158 0.000 1.124 30 N CA 0.840 53.997 53.050 0.178 0.000 0.832 30 N CB -1.274 37.290 38.487 0.129 0.000 1.142 30 N HN 0.576 8.872 8.380 0.172 0.187 0.543 31 K N -1.252 119.247 120.400 0.165 0.000 2.458 31 K HA -0.012 4.371 4.320 0.105 0.000 0.194 31 K C 0.621 177.310 176.600 0.148 0.000 1.024 31 K CA -0.651 55.718 56.287 0.137 0.000 1.108 31 K CB -0.338 32.240 32.500 0.130 0.000 0.846 31 K HN -0.059 8.199 8.250 0.185 0.103 0.518 32 L N -1.325 120.006 121.223 0.180 0.000 2.151 32 L HA -0.382 4.141 4.340 0.305 0.000 0.215 32 L C 2.021 178.917 176.870 0.043 0.000 1.084 32 L CA 3.463 58.391 54.840 0.147 0.000 0.764 32 L CB -0.975 41.065 42.059 -0.032 0.000 0.891 32 L HN 0.111 8.380 8.230 0.206 0.085 0.435 33 E N -2.651 117.573 120.200 0.040 0.000 2.107 33 E HA -0.262 4.073 4.350 -0.025 0.000 0.191 33 E C 2.689 179.275 176.600 -0.023 0.000 0.982 33 E CA 2.826 59.226 56.400 0.000 0.000 0.809 33 E CB -0.191 29.523 29.700 0.024 0.000 0.756 33 E HN -0.159 8.213 8.360 0.076 0.034 0.459 34 Q N -2.819 116.987 119.800 0.010 0.000 2.432 34 Q HA -0.089 4.391 4.340 0.003 -0.138 0.205 34 Q C 1.539 177.541 176.000 0.003 0.000 0.945 34 Q CA 2.022 57.834 55.803 0.016 0.000 0.924 34 Q CB 0.651 29.417 28.738 0.046 0.000 1.016 34 Q HN 0.221 8.393 8.270 0.041 0.123 0.503 35 V N -4.743 115.140 119.914 -0.052 0.000 3.570 35 V HA 0.210 4.295 4.120 -0.059 0.000 0.257 35 V C 1.390 177.095 176.094 -0.649 0.000 1.272 35 V CA 0.598 62.806 62.300 -0.153 0.000 1.079 35 V CB 0.784 32.670 31.823 0.104 0.000 0.829 35 V HN 0.008 8.006 8.190 -0.033 0.172 0.454 36 E N 0.790 120.565 120.200 -0.707 0.000 2.140 36 E HA -0.179 3.257 4.350 -1.522 0.000 0.191 36 E C 1.530 177.904 176.600 -0.376 0.000 0.973 36 E CA 2.796 58.669 56.400 -0.879 0.000 0.829 36 E CB 0.024 29.427 29.700 -0.496 0.000 0.781 36 E HN 0.329 8.359 8.360 -0.371 0.108 0.466 37 K N -1.693 118.581 120.400 -0.211 0.000 2.155 37 K HA -0.177 4.078 4.320 -0.108 0.000 0.203 37 K C 2.622 179.175 176.600 -0.079 0.000 1.052 37 K CA 2.582 58.800 56.287 -0.115 0.000 0.948 37 K CB -0.279 32.175 32.500 -0.076 0.000 0.728 37 K HN -0.544 7.589 8.250 -0.195 0.000 0.448 38 E N -0.741 119.436 120.200 -0.039 0.000 2.028 38 E HA -0.198 4.159 4.350 0.011 0.000 0.191 38 E C 2.666 179.434 176.600 0.279 0.000 0.988 38 E CA 2.474 58.961 56.400 0.145 0.000 0.799 38 E CB -0.754 29.150 29.700 0.340 0.000 0.755 38 E HN -0.189 8.123 8.360 -0.080 0.000 0.447 39 L N -0.369 120.877 121.223 0.038 0.000 2.137 39 L HA -0.434 3.934 4.340 0.047 0.000 0.213 39 L C 1.581 178.472 176.870 0.034 0.000 1.085 39 L CA 2.766 57.599 54.840 -0.011 0.000 0.760 39 L CB -0.272 41.654 42.059 -0.222 0.000 0.893 39 L HN -0.586 7.463 8.230 -0.124 0.107 0.434 40 L N -2.393 118.824 121.223 -0.011 0.000 2.191 40 L HA -0.406 3.930 4.340 -0.006 0.000 0.212 40 L C 1.822 178.709 176.870 0.027 0.000 1.103 40 L CA 2.648 57.484 54.840 -0.007 0.000 0.769 40 L CB -0.247 41.789 42.059 -0.038 0.000 0.908 40 L HN -0.730 7.338 8.230 -0.057 0.128 0.438 41 R N -0.955 119.578 120.500 0.056 0.000 2.073 41 R HA -0.288 4.035 4.340 -0.029 0.000 0.234 41 R C 2.253 178.643 176.300 0.150 0.000 1.134 41 R CA 2.762 58.881 56.100 0.032 0.000 0.952 41 R CB -0.744 29.436 30.300 -0.199 0.000 0.850 41 R HN 0.330 8.483 8.270 0.080 0.164 0.433 42 V N -2.191 117.898 119.914 0.292 0.000 2.546 42 V HA -0.382 3.882 4.120 0.240 0.000 0.254 42 V C 1.996 178.147 176.094 0.096 0.000 1.076 42 V CA 3.764 66.184 62.300 0.200 0.000 1.087 42 V CB -1.089 30.800 31.823 0.110 0.000 0.674 42 V HN -0.645 7.777 8.190 0.387 0.000 0.470 43 G N -2.791 106.051 108.800 0.070 0.000 2.394 43 G HA2 -0.288 3.692 3.960 0.034 0.000 0.215 43 G HA3 -0.288 3.696 3.960 0.039 0.000 0.215 43 G C 1.136 176.055 174.900 0.032 0.000 1.165 43 G CA 1.911 47.036 45.100 0.042 0.000 0.784 43 G HN -0.690 7.506 8.290 0.077 0.140 0.535 44 Q N 1.764 121.581 119.800 0.027 0.000 2.167 44 Q HA -0.202 4.144 4.340 0.010 0.000 0.202 44 Q C 2.338 178.350 176.000 0.019 0.000 0.970 44 Q CA 2.392 58.203 55.803 0.014 0.000 0.855 44 Q CB -0.375 28.361 28.738 -0.002 0.000 0.911 44 Q HN -0.733 7.477 8.270 0.031 0.078 0.438 45 I N -2.079 118.513 120.570 0.037 0.000 2.394 45 I HA -0.353 3.833 4.170 0.027 0.000 0.251 45 I C 0.810 176.947 176.117 0.032 0.000 1.136 45 I CA 3.293 64.618 61.300 0.041 0.000 1.425 45 I CB -0.062 37.985 38.000 0.078 0.000 1.079 45 I HN -0.124 8.097 8.210 0.052 0.021 0.425 46 L N -3.612 117.630 121.223 0.032 0.000 2.179 46 L HA -0.192 4.161 4.340 0.021 0.000 0.208 46 L C 0.986 177.865 176.870 0.016 0.000 1.096 46 L CA 1.616 56.470 54.840 0.022 0.000 0.779 46 L CB 0.017 42.089 42.059 0.022 0.000 0.922 46 L HN -0.682 7.451 8.230 0.037 0.119 0.443 47 K N -2.239 118.170 120.400 0.015 0.000 2.288 47 K HA -0.168 4.157 4.320 0.009 0.000 0.201 47 K C 0.166 176.770 176.600 0.006 0.000 1.048 47 K CA 0.633 56.925 56.287 0.010 0.000 0.956 47 K CB 0.358 32.863 32.500 0.008 0.000 0.746 47 K HN -0.864 7.277 8.250 0.017 0.119 0.461 48 E N 0.794 120.998 120.200 0.007 0.000 2.220 48 E HA 0.099 4.450 4.350 0.000 0.000 0.272 48 E C -1.505 175.096 176.600 0.002 0.000 1.099 48 E CA -1.782 54.620 56.400 0.003 0.000 0.907 48 E CB -0.013 29.689 29.700 0.004 0.000 1.022 48 E HN -0.726 7.486 8.360 0.011 0.154 0.428 49 P HA -0.311 4.107 4.420 -0.003 0.000 0.216 49 P C 0.981 178.277 177.300 -0.007 0.000 1.153 49 P CA 2.714 65.812 63.100 -0.004 0.000 0.858 49 P CB 0.333 32.030 31.700 -0.005 0.000 0.789 50 K N -4.470 115.925 120.400 -0.008 0.000 2.148 50 K HA -0.188 4.122 4.320 -0.016 0.000 0.204 50 K C 1.666 178.261 176.600 -0.008 0.000 1.050 50 K CA 2.546 58.826 56.287 -0.011 0.000 0.942 50 K CB -0.406 32.088 32.500 -0.010 0.000 0.724 50 K HN 0.149 8.386 8.250 -0.006 0.009 0.446 51 M N -0.974 118.626 119.600 -0.001 0.000 2.200 51 M HA -0.158 4.326 4.480 0.007 0.000 0.265 51 M C 1.237 177.541 176.300 0.006 0.000 1.066 51 M CA 0.906 56.210 55.300 0.006 0.000 1.127 51 M CB -0.661 31.948 32.600 0.015 0.000 1.379 51 M HN -0.606 7.549 8.290 -0.000 0.135 0.420 52 A N -1.157 121.665 122.820 0.003 0.000 2.024 52 A HA -0.311 4.013 4.320 0.007 0.000 0.220 52 A C 0.882 178.465 177.584 -0.003 0.000 1.164 52 A CA 2.901 54.940 52.037 0.003 0.000 0.643 52 A CB -0.707 18.294 19.000 0.001 0.000 0.806 52 A HN -0.143 7.919 8.150 0.001 0.089 0.451 53 A N -6.400 116.412 122.820 -0.013 0.000 2.251 53 A HA 0.074 4.376 4.320 -0.030 0.000 0.209 53 A C 0.353 177.920 177.584 -0.028 0.000 1.187 53 A CA 0.954 52.972 52.037 -0.030 0.000 0.823 53 A CB -0.488 18.483 19.000 -0.048 0.000 0.846 53 A HN -0.589 7.419 8.150 -0.013 0.135 0.486 54 S N -2.359 113.337 115.700 -0.007 0.000 2.818 54 S HA 0.174 4.644 4.470 -0.000 0.000 0.251 54 S C 1.715 176.326 174.600 0.018 0.000 1.083 54 S CA 1.028 59.230 58.200 0.004 0.000 0.871 54 S CB 2.029 65.231 63.200 0.004 0.000 0.831 54 S HN -0.294 7.800 8.310 -0.002 0.215 0.470 55 L N 1.909 123.143 121.223 0.018 0.000 2.478 55 L HA -0.104 4.251 4.340 0.025 0.000 0.223 55 L C -1.013 175.870 176.870 0.022 0.000 1.140 55 L CA 1.832 56.685 54.840 0.022 0.000 0.842 55 L CB 0.600 42.672 42.059 0.022 0.000 0.953 55 L HN 0.500 8.624 8.230 0.014 0.114 0.452 56 L N -3.760 117.477 121.223 0.024 0.000 3.431 56 L HA 0.209 4.567 4.340 0.030 0.000 0.316 56 L C -1.512 175.390 176.870 0.053 0.000 1.305 56 L CA -0.868 53.991 54.840 0.031 0.000 0.995 56 L CB 0.382 42.454 42.059 0.022 0.000 1.411 56 L HN -0.607 7.575 8.230 0.021 0.060 0.610 57 N N 1.684 120.422 118.700 0.063 0.000 2.420 57 N HA 0.303 5.124 4.740 0.135 0.000 0.249 57 N C -1.060 174.560 175.510 0.183 0.000 1.033 57 N CA -2.677 50.443 53.050 0.118 0.000 0.944 57 N CB -0.374 38.147 38.487 0.056 0.000 1.113 57 N HN -0.605 7.804 8.380 0.047 0.000 0.502 58 P HA 0.079 4.541 4.420 0.071 0.000 0.247 58 P C -0.883 176.466 177.300 0.082 0.000 1.225 58 P CA 0.524 63.694 63.100 0.116 0.000 0.768 58 P CB -0.229 31.494 31.700 0.039 0.000 1.020 59 Y N -3.483 116.817 120.300 0.001 0.000 2.397 59 Y HA -0.096 4.455 4.550 0.001 0.000 0.292 59 Y C 0.948 176.850 175.900 0.002 0.000 1.115 59 Y CA 0.993 59.094 58.100 0.002 0.000 1.208 59 Y CB -0.649 37.812 38.460 0.002 0.000 1.046 59 Y HN -0.296 8.202 8.280 0.559 0.117 0.552 60 V N -1.175 118.838 119.914 0.164 0.000 2.245 60 V HA -0.337 3.836 4.120 0.088 0.000 0.233 60 V C 0.468 176.594 176.094 0.054 0.000 1.028 60 V CA 2.373 64.727 62.300 0.090 0.000 0.991 60 V CB 0.159 32.022 31.823 0.068 0.000 0.640 60 V HN -0.744 7.558 8.190 0.187 0.000 0.461 61 K N -6.061 114.363 120.400 0.040 0.000 3.910 61 K HA 0.055 4.383 4.320 0.013 0.000 0.469 61 K C -0.676 175.935 176.600 0.018 0.000 1.006 61 K CA -0.438 55.862 56.287 0.021 0.000 0.819 61 K CB 0.292 32.803 32.500 0.018 0.000 1.548 61 K HN -0.190 8.087 8.250 0.046 0.000 0.603 62 R N -0.641 119.866 120.500 0.011 0.000 2.206 62 R HA 0.026 4.373 4.340 0.012 0.000 0.198 62 R C -0.137 176.169 176.300 0.011 0.000 0.986 62 R CA 1.674 57.780 56.100 0.010 0.000 1.029 62 R CB 0.474 30.777 30.300 0.005 0.000 0.966 62 R HN 0.281 8.556 8.270 0.009 0.000 0.487 63 S N -3.501 112.205 115.700 0.011 0.000 2.666 63 S HA 0.225 4.701 4.470 0.010 0.000 0.239 63 S C 0.586 175.194 174.600 0.013 0.000 1.031 63 S CA 0.859 59.065 58.200 0.010 0.000 1.015 63 S CB 0.744 63.949 63.200 0.008 0.000 0.981 63 S HN -0.123 8.194 8.310 0.010 0.000 0.547 64 V N 3.991 123.914 119.914 0.016 0.000 2.341 64 V HA -0.109 4.021 4.120 0.017 0.000 0.240 64 V C 1.978 178.085 176.094 0.022 0.000 1.035 64 V CA 2.387 64.699 62.300 0.019 0.000 1.033 64 V CB -0.212 31.624 31.823 0.022 0.000 0.678 64 V HN -0.332 7.868 8.190 0.017 0.000 0.464 65 K N 0.503 120.919 120.400 0.026 0.000 2.218 65 K HA -0.194 4.144 4.320 0.029 0.000 0.205 65 K C 1.989 178.604 176.600 0.024 0.000 1.046 65 K CA 2.784 59.087 56.287 0.028 0.000 0.933 65 K CB -0.576 31.943 32.500 0.031 0.000 0.728 65 K HN 0.024 8.290 8.250 0.026 0.000 0.454 66 V N -2.063 117.863 119.914 0.020 0.000 2.626 66 V HA -0.298 3.831 4.120 0.016 0.000 0.252 66 V C 1.101 177.206 176.094 0.020 0.000 1.067 66 V CA 2.644 64.954 62.300 0.017 0.000 1.081 66 V CB -0.440 31.390 31.823 0.012 0.000 0.686 66 V HN -0.054 8.112 8.190 0.019 0.035 0.468 67 K N -1.553 118.860 120.400 0.020 0.000 2.031 67 K HA -0.212 4.120 4.320 0.021 0.000 0.205 67 K C 2.835 179.451 176.600 0.026 0.000 1.049 67 K CA 2.555 58.855 56.287 0.021 0.000 0.939 67 K CB -0.618 31.893 32.500 0.018 0.000 0.717 67 K HN -0.014 8.099 8.250 0.019 0.149 0.438 68 S N 0.265 115.981 115.700 0.026 0.000 2.419 68 S HA -0.238 4.385 4.470 0.026 -0.137 0.235 68 S C 2.356 176.979 174.600 0.039 0.000 1.019 68 S CA 2.932 61.150 58.200 0.029 0.000 0.982 68 S CB -0.520 62.696 63.200 0.027 0.000 0.789 68 S HN -0.713 7.612 8.310 0.025 0.000 0.490 69 L N 1.994 123.242 121.223 0.042 0.000 2.046 69 L HA -0.330 4.051 4.340 0.068 0.000 0.208 69 L C 1.809 178.727 176.870 0.079 0.000 1.077 69 L CA 3.048 57.924 54.840 0.059 0.000 0.747 69 L CB -0.683 41.401 42.059 0.041 0.000 0.896 69 L HN -0.381 7.731 8.230 0.034 0.138 0.432 70 S N -1.145 114.591 115.700 0.060 0.000 2.407 70 S HA -0.420 4.099 4.470 0.082 0.000 0.235 70 S C 1.615 176.255 174.600 0.067 0.000 1.036 70 S CA 3.446 61.685 58.200 0.065 0.000 1.013 70 S CB -0.817 62.408 63.200 0.043 0.000 0.820 70 S HN -0.420 7.829 8.310 0.045 0.088 0.476 71 D N 0.202 120.634 120.400 0.052 0.000 2.219 71 D HA -0.159 4.499 4.640 0.031 0.000 0.205 71 D C 1.058 177.383 176.300 0.042 0.000 0.970 71 D CA 2.579 56.602 54.000 0.038 0.000 0.851 71 D CB -0.011 40.806 40.800 0.027 0.000 0.943 71 D HN -0.588 7.673 8.370 0.048 0.138 0.488 72 M N -2.548 117.097 119.600 0.075 0.000 2.371 72 M HA 0.164 4.658 4.480 0.023 0.000 0.246 72 M C -0.402 176.000 176.300 0.170 0.000 1.103 72 M CA 1.019 56.370 55.300 0.085 0.000 1.010 72 M CB 0.975 33.643 32.600 0.114 0.000 1.457 72 M HN -0.074 8.097 8.290 0.088 0.172 0.486 73 T N -0.004 114.679 114.554 0.216 0.000 2.990 73 T HA 0.143 4.934 4.350 0.734 0.000 0.249 73 T C 0.563 175.359 174.700 0.161 0.000 1.039 73 T CA 1.329 63.647 62.100 0.363 0.000 1.036 73 T CB 0.783 69.823 68.868 0.286 0.000 0.994 73 T HN -0.485 7.613 8.240 0.143 0.228 0.489 74 A N -0.980 121.885 122.820 0.075 0.000 2.390 74 A HA 0.203 4.547 4.320 0.041 0.000 0.232 74 A C -0.716 176.865 177.584 -0.005 0.000 1.233 74 A CA 0.460 52.518 52.037 0.035 0.000 0.907 74 A CB 0.498 19.519 19.000 0.035 0.000 0.967 74 A HN -0.045 8.149 8.150 0.073 0.000 0.512 75 K N -3.166 117.216 120.400 -0.031 0.000 2.644 75 K HA 0.091 4.383 4.320 -0.047 0.000 0.198 75 K C -0.772 175.765 176.600 -0.105 0.000 1.113 75 K CA 0.618 56.874 56.287 -0.052 0.000 1.073 75 K CB 0.122 32.604 32.500 -0.030 0.000 0.811 75 K HN -0.429 7.749 8.250 -0.025 0.057 0.508 76 E N -2.175 117.912 120.200 -0.188 0.000 2.564 76 E HA -0.015 4.204 4.350 -0.219 0.000 0.203 76 E C -0.216 176.157 176.600 -0.378 0.000 0.867 76 E CA 0.668 56.881 56.400 -0.312 0.000 1.250 76 E CB 0.957 30.372 29.700 -0.474 0.000 1.215 76 E HN -0.002 8.250 8.360 -0.179 0.000 0.566 77 K N -5.012 115.128 120.400 -0.434 0.000 1.386 77 K HA -0.066 4.150 4.320 -0.174 0.000 0.084 77 K C -0.240 176.267 176.600 -0.155 0.000 2.391 77 K CA 0.557 56.663 56.287 -0.302 0.000 1.047 77 K CB 1.087 33.383 32.500 -0.340 0.000 2.660 77 K HN -0.147 7.847 8.250 -0.426 0.000 0.355 78 F N -1.314 118.625 119.950 -0.019 0.000 2.460 78 F HA -0.105 4.411 4.527 -0.018 0.000 0.292 78 F C 1.273 177.070 175.800 -0.005 0.000 1.280 78 F CA -0.136 57.857 58.000 -0.013 0.000 1.306 78 F CB -0.105 38.890 39.000 -0.008 0.000 1.316 78 F HN -0.025 7.651 8.300 -1.040 0.000 0.523 79 S N -4.789 111.054 115.700 0.238 0.000 1.202 79 S HA -0.099 4.440 4.470 0.116 0.000 0.254 79 S C -1.648 173.004 174.600 0.086 0.000 0.572 79 S CA 1.257 59.531 58.200 0.123 0.000 0.938 79 S CB -1.791 61.458 63.200 0.082 0.000 0.819 79 S HN 0.243 8.784 8.310 0.269 -0.069 0.485 80 P HA 0.112 4.565 4.420 0.054 0.000 0.201 80 P C -0.385 176.954 177.300 0.065 0.000 1.153 80 P CA 1.021 64.161 63.100 0.066 0.000 0.894 80 P CB 0.126 31.864 31.700 0.064 0.000 0.736 81 L N -2.360 118.910 121.223 0.078 0.000 2.611 81 L HA 0.276 4.660 4.340 0.072 0.000 0.229 81 L C -0.124 176.780 176.870 0.057 0.000 1.137 81 L CA 0.444 55.333 54.840 0.082 0.000 0.901 81 L CB -0.518 41.612 42.059 0.119 0.000 1.098 81 L HN 0.405 8.687 8.230 0.087 0.000 0.456 82 T N -6.902 107.678 114.554 0.043 0.000 3.058 82 T HA 0.043 4.322 4.350 -0.119 0.000 0.278 82 T C -0.484 174.151 174.700 -0.109 0.000 0.974 82 T CA -0.566 61.492 62.100 -0.069 0.000 0.893 82 T CB 0.557 69.433 68.868 0.014 0.000 1.138 82 T HN -0.312 7.879 8.240 0.077 0.095 0.529 83 S N -0.050 115.648 115.700 -0.002 0.000 2.677 83 S HA 0.062 4.526 4.470 -0.009 0.000 0.246 83 S C -0.566 174.024 174.600 -0.017 0.000 1.005 83 S CA -0.302 57.901 58.200 0.004 0.000 1.062 83 S CB -0.601 62.626 63.200 0.044 0.000 0.778 83 S HN -0.436 7.785 8.310 0.030 0.106 0.461 84 N N 0.339 119.013 118.700 -0.043 0.000 2.271 84 N HA 0.004 4.728 4.740 -0.027 0.000 0.267 84 N C 0.012 175.491 175.510 -0.051 0.000 0.987 84 N CA 1.094 54.124 53.050 -0.034 0.000 0.824 84 N CB -0.042 38.434 38.487 -0.018 0.000 1.775 84 N HN -0.268 7.945 8.380 -0.070 0.126 0.728 85 L N 1.001 122.184 121.223 -0.067 0.000 2.275 85 L HA -0.144 4.180 4.340 -0.026 0.000 0.215 85 L C 1.468 178.268 176.870 -0.116 0.000 1.119 85 L CA 2.386 57.188 54.840 -0.064 0.000 0.790 85 L CB 0.144 42.173 42.059 -0.050 0.000 0.919 85 L HN -0.119 8.072 8.230 -0.066 0.000 0.443 86 I N -0.041 120.414 120.570 -0.191 0.000 2.202 86 I HA -0.527 3.471 4.170 -0.287 0.000 0.242 86 I C 1.264 177.326 176.117 -0.092 0.000 1.091 86 I CA 3.902 65.070 61.300 -0.219 0.000 1.368 86 I CB -0.400 37.449 38.000 -0.251 0.000 1.058 86 I HN -0.564 7.579 8.210 -0.184 -0.043 0.410 87 N N -2.069 116.598 118.700 -0.056 0.000 2.188 87 N HA -0.283 4.448 4.740 -0.016 0.000 0.184 87 N C 1.784 177.291 175.510 -0.006 0.000 1.018 87 N CA 2.520 55.557 53.050 -0.022 0.000 0.858 87 N CB -0.523 37.956 38.487 -0.014 0.000 0.989 87 N HN -0.631 7.711 8.380 -0.062 0.000 0.426 88 L N -1.521 119.700 121.223 -0.003 0.000 2.093 88 L HA -0.211 4.149 4.340 0.034 0.000 0.208 88 L C 2.274 179.194 176.870 0.084 0.000 1.085 88 L CA 2.302 57.164 54.840 0.037 0.000 0.755 88 L CB 0.331 42.402 42.059 0.020 0.000 0.904 88 L HN -0.390 7.813 8.230 -0.022 0.014 0.435 89 L N -1.819 119.431 121.223 0.045 0.000 2.201 89 L HA -0.261 4.122 4.340 0.071 0.000 0.212 89 L C 0.024 176.902 176.870 0.012 0.000 1.105 89 L CA 2.332 57.192 54.840 0.033 0.000 0.775 89 L CB 0.249 42.298 42.059 -0.016 0.000 0.913 89 L HN -0.036 8.007 8.230 0.004 0.190 0.440 90 A N -7.274 115.551 122.820 0.007 0.000 2.574 90 A HA 0.109 4.433 4.320 0.007 0.000 0.283 90 A C -0.941 176.651 177.584 0.014 0.000 1.270 90 A CA -0.711 51.330 52.037 0.008 0.000 0.945 90 A CB -0.495 18.507 19.000 0.005 0.000 1.127 90 A HN -0.663 7.351 8.150 0.001 0.137 0.522 91 E N 0.123 120.337 120.200 0.023 0.000 2.075 91 E HA -0.131 4.229 4.350 0.017 0.000 0.190 91 E C 0.269 176.883 176.600 0.023 0.000 0.969 91 E CA 2.318 58.732 56.400 0.024 0.000 0.815 91 E CB 0.772 30.490 29.700 0.031 0.000 0.776 91 E HN -0.578 7.627 8.360 0.034 0.176 0.457 92 N N -3.518 115.198 118.700 0.028 0.000 2.414 92 N HA 0.137 4.886 4.740 0.015 0.000 0.177 92 N C 0.113 175.625 175.510 0.004 0.000 1.062 92 N CA 0.671 53.731 53.050 0.018 0.000 0.890 92 N CB 2.031 40.534 38.487 0.026 0.000 1.070 92 N HN -0.362 8.041 8.380 0.038 0.000 0.454 93 G N -0.686 108.115 108.800 0.001 0.000 2.337 93 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.134 93 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.134 93 G C -1.200 173.684 174.900 -0.026 0.000 1.052 93 G CA -0.197 44.898 45.100 -0.007 0.000 0.737 93 G HN -0.109 8.186 8.290 0.007 0.000 0.485 94 R N -0.606 119.871 120.500 -0.039 0.000 2.721 94 R HA 0.080 4.369 4.340 -0.085 0.000 0.296 94 R C -1.164 175.100 176.300 -0.060 0.000 1.174 94 R CA -0.145 55.908 56.100 -0.078 0.000 1.129 94 R CB 0.333 30.547 30.300 -0.143 0.000 1.316 94 R HN -0.612 7.644 8.270 -0.023 0.000 0.571 95 L N -1.503 119.701 121.223 -0.031 0.000 2.928 95 L HA 0.140 4.469 4.340 -0.020 0.000 0.236 95 L C -0.599 176.263 176.870 -0.013 0.000 1.290 95 L CA 0.228 55.058 54.840 -0.017 0.000 1.099 95 L CB -0.178 41.880 42.059 -0.002 0.000 1.437 95 L HN -0.249 7.865 8.230 -0.024 0.101 0.493 96 T N -4.821 109.717 114.554 -0.026 0.000 3.058 96 T HA -0.018 4.328 4.350 -0.007 0.000 0.247 96 T C 0.176 174.865 174.700 -0.019 0.000 0.987 96 T CA 0.450 62.539 62.100 -0.018 0.000 1.062 96 T CB 0.955 69.811 68.868 -0.021 0.000 1.048 96 T HN -0.441 7.671 8.240 -0.042 0.103 0.468 97 N N 2.162 120.837 118.700 -0.042 0.000 2.351 97 N HA 0.116 4.852 4.740 -0.008 0.000 0.254 97 N C 0.444 175.925 175.510 -0.049 0.000 1.241 97 N CA -0.256 52.769 53.050 -0.041 0.000 0.883 97 N CB 0.797 39.238 38.487 -0.076 0.000 1.202 97 N HN -0.401 7.943 8.380 -0.061 0.000 0.512 98 T N 3.312 117.843 114.554 -0.038 0.000 2.867 98 T HA 0.008 4.320 4.350 -0.063 0.000 0.268 98 T C 0.084 174.792 174.700 0.014 0.000 1.057 98 T CA 3.395 65.478 62.100 -0.029 0.000 1.136 98 T CB -0.691 68.165 68.868 -0.020 0.000 0.874 98 T HN 0.151 8.303 8.240 -0.030 0.070 0.466 99 P HA -0.233 4.212 4.420 0.043 0.000 0.220 99 P C 0.312 177.655 177.300 0.073 0.000 1.144 99 P CA 2.568 65.696 63.100 0.046 0.000 0.800 99 P CB -0.712 31.012 31.700 0.040 0.000 0.772 100 A N -4.028 118.850 122.820 0.097 0.000 2.016 100 A HA -0.142 4.276 4.320 0.164 0.000 0.217 100 A C 1.657 179.351 177.584 0.183 0.000 1.162 100 A CA 2.563 54.712 52.037 0.186 0.000 0.662 100 A CB -0.491 18.718 19.000 0.349 0.000 0.812 100 A HN -0.665 7.482 8.150 0.070 0.045 0.450 101 V N -0.719 119.262 119.914 0.113 0.000 2.548 101 V HA -0.369 3.840 4.120 0.148 0.000 0.249 101 V C 1.852 178.044 176.094 0.164 0.000 1.055 101 V CA 3.526 65.901 62.300 0.124 0.000 1.065 101 V CB -0.361 31.507 31.823 0.075 0.000 0.681 101 V HN -0.089 7.991 8.190 0.067 0.149 0.462 102 I N -1.028 119.617 120.570 0.124 0.000 2.315 102 I HA -0.557 3.699 4.170 0.143 0.000 0.248 102 I C 1.827 178.025 176.117 0.135 0.000 1.117 102 I CA 4.129 65.497 61.300 0.114 0.000 1.404 102 I CB -0.428 37.599 38.000 0.046 0.000 1.071 102 I HN -0.707 7.560 8.210 0.095 0.000 0.419 103 S N -0.384 115.383 115.700 0.111 0.000 2.359 103 S HA -0.355 4.159 4.470 0.074 0.000 0.224 103 S C 2.103 176.769 174.600 0.109 0.000 1.035 103 S CA 3.582 61.837 58.200 0.092 0.000 1.018 103 S CB -0.124 63.118 63.200 0.070 0.000 0.876 103 S HN -0.659 7.715 8.310 0.106 0.000 0.448 104 A N 1.441 124.340 122.820 0.131 0.000 1.978 104 A HA -0.237 4.131 4.320 0.080 0.000 0.220 104 A C 1.534 179.185 177.584 0.111 0.000 1.170 104 A CA 2.788 54.895 52.037 0.115 0.000 0.636 104 A CB -1.003 18.079 19.000 0.136 0.000 0.810 104 A HN -0.517 7.722 8.150 0.147 0.000 0.448 105 F N -1.822 118.132 119.950 0.006 0.000 2.216 105 F HA -0.368 4.119 4.527 -0.066 0.000 0.300 105 F C 1.625 177.343 175.800 -0.137 0.000 1.085 105 F CA 2.955 60.909 58.000 -0.075 0.000 1.326 105 F CB 0.149 39.099 39.000 -0.083 0.000 1.027 105 F HN -0.761 7.579 8.300 0.290 0.134 0.497 106 S N -2.712 113.100 115.700 0.186 0.000 2.423 106 S HA -0.256 4.453 4.470 0.110 -0.173 0.231 106 S C 0.814 175.431 174.600 0.029 0.000 1.014 106 S CA 2.948 61.204 58.200 0.093 0.000 0.965 106 S CB -0.288 62.951 63.200 0.065 0.000 0.785 106 S HN -0.362 7.935 8.310 0.186 0.125 0.495 107 T N 1.409 115.975 114.554 0.021 0.000 3.044 107 T HA -0.013 4.346 4.350 0.015 0.000 0.255 107 T C 1.692 176.386 174.700 -0.009 0.000 1.073 107 T CA 2.615 64.721 62.100 0.011 0.000 1.125 107 T CB 0.449 69.329 68.868 0.020 0.000 0.908 107 T HN -0.631 7.492 8.240 0.040 0.141 0.480 108 M N 0.444 120.010 119.600 -0.056 0.000 2.388 108 M HA -0.029 4.464 4.480 0.021 0.000 0.265 108 M C 1.633 177.828 176.300 -0.175 0.000 1.088 108 M CA 0.603 55.870 55.300 -0.055 0.000 1.134 108 M CB -0.794 31.792 32.600 -0.023 0.000 1.384 108 M HN 0.306 8.469 8.290 -0.064 0.089 0.447 109 M N -1.992 117.368 119.600 -0.401 0.000 2.562 109 M HA -0.089 3.782 4.480 -1.015 0.000 0.257 109 M C 0.897 177.067 176.300 -0.217 0.000 1.099 109 M CA 2.417 57.361 55.300 -0.595 0.000 1.099 109 M CB -1.292 31.075 32.600 -0.388 0.000 1.427 109 M HN 0.272 8.258 8.290 -0.291 0.129 0.489 110 S N -0.561 115.138 115.700 -0.002 0.000 2.503 110 S HA -0.106 4.478 4.470 0.190 0.000 0.215 110 S C 0.788 175.492 174.600 0.173 0.000 1.003 110 S CA 1.855 60.129 58.200 0.123 0.000 0.910 110 S CB -0.384 62.854 63.200 0.064 0.000 0.790 110 S HN -0.542 7.583 8.310 -0.036 0.163 0.514 111 V N 0.382 120.385 119.914 0.149 0.000 3.306 111 V HA -0.231 3.947 4.120 0.097 0.000 0.264 111 V C 0.932 177.140 176.094 0.191 0.000 1.149 111 V CA 2.050 64.430 62.300 0.133 0.000 1.143 111 V CB -0.597 31.281 31.823 0.092 0.000 0.767 111 V HN -0.805 7.334 8.190 0.101 0.113 0.476 112 H N -0.040 119.078 119.070 0.080 0.000 2.470 112 H HA -0.133 4.470 4.556 0.079 0.000 0.289 112 H C 0.912 176.277 175.328 0.063 0.000 1.033 112 H CA 1.920 58.027 56.048 0.099 0.000 1.331 112 H CB -0.343 29.540 29.762 0.201 0.000 1.414 112 H HN -0.515 8.006 8.280 0.476 0.045 0.545 113 R N -0.359 120.020 120.500 -0.201 0.000 2.092 113 R HA -0.142 3.860 4.340 -0.563 0.000 0.231 113 R C 1.296 177.527 176.300 -0.115 0.000 1.119 113 R CA 2.105 58.024 56.100 -0.302 0.000 0.970 113 R CB -0.032 30.217 30.300 -0.085 0.000 0.864 113 R HN -0.528 7.906 8.270 0.315 0.025 0.440 114 G N -3.986 104.798 108.800 -0.028 0.000 2.494 114 G HA2 -0.007 3.957 3.960 0.007 0.000 0.216 114 G HA3 -0.007 3.940 3.960 -0.020 0.000 0.216 114 G C 0.180 175.073 174.900 -0.013 0.000 1.140 114 G CA 0.128 45.221 45.100 -0.012 0.000 0.801 114 G HN -0.320 7.980 8.290 0.018 0.000 0.536 115 E N 1.094 121.291 120.200 -0.005 0.000 2.515 115 E HA 0.037 4.386 4.350 -0.001 0.000 0.315 115 E C -1.538 175.050 176.600 -0.019 0.000 1.523 115 E CA -0.277 56.123 56.400 -0.001 0.000 1.704 115 E CB -1.185 28.527 29.700 0.021 0.000 1.395 115 E HN -0.563 7.712 8.360 0.006 0.090 0.490 116 V N 1.581 121.477 119.914 -0.031 0.000 2.891 116 V HA 0.327 4.432 4.120 -0.026 0.000 0.304 116 V C -2.786 173.292 176.094 -0.026 0.000 1.171 116 V CA -3.797 58.482 62.300 -0.035 0.000 0.943 116 V CB 3.336 35.122 31.823 -0.061 0.000 1.037 116 V HN -0.427 7.665 8.190 -0.028 0.082 0.427 117 P HA 0.079 4.492 4.420 -0.012 0.000 0.250 117 P C -0.750 176.541 177.300 -0.015 0.000 1.198 117 P CA 0.230 63.321 63.100 -0.014 0.000 1.118 117 P CB -1.772 29.921 31.700 -0.011 0.000 1.208 118 C N 3.757 123.048 119.300 -0.015 0.000 2.262 118 C HA 0.221 4.672 4.460 -0.016 0.000 0.413 118 C C 0.037 175.021 174.990 -0.009 0.000 1.019 118 C CA -0.613 58.396 59.018 -0.014 0.000 1.320 118 C CB -0.906 26.825 27.740 -0.015 0.000 1.657 118 C HN 0.224 8.446 8.230 -0.014 0.000 0.510 119 T N 4.070 118.619 114.554 -0.008 0.000 3.018 119 T HA 0.037 4.384 4.350 -0.005 0.000 0.246 119 T C 0.128 174.825 174.700 -0.005 0.000 1.026 119 T CA 0.560 62.657 62.100 -0.006 0.000 1.081 119 T CB 0.585 69.450 68.868 -0.005 0.000 0.970 119 T HN 0.168 8.371 8.240 -0.009 0.032 0.475 120 V N 0.000 119.911 119.914 -0.005 0.000 2.409 120 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 120 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 120 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 120 V HN 0.000 8.186 8.190 -0.007 0.000 0.556