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 2jmx_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 0.001 0.000 0.967 1 F CA 0.000 58.001 58.000 0.001 0.000 1.383 1 F CB 0.000 39.001 39.000 0.001 0.000 1.145 2 A N 1.936 124.847 122.820 0.152 0.000 1.728 2 A HA 0.414 4.840 4.320 0.177 0.000 0.202 2 A C -0.248 177.372 177.584 0.061 0.000 1.758 2 A CA 0.255 52.368 52.037 0.127 0.000 1.146 2 A CB 0.987 20.036 19.000 0.081 0.000 1.056 2 A HN 0.107 8.275 8.150 0.029 0.000 0.539 3 K N -1.236 119.172 120.400 0.013 0.000 2.316 3 K HA 0.426 4.749 4.320 0.006 0.000 0.234 3 K C -1.363 175.211 176.600 -0.043 0.000 1.054 3 K CA -0.562 55.722 56.287 -0.006 0.000 0.879 3 K CB 1.708 34.208 32.500 -0.000 0.000 1.252 3 K HN -0.162 8.092 8.250 0.006 0.000 0.471 4 L N 0.848 122.048 121.223 -0.037 0.000 2.455 4 L HA 0.361 4.658 4.340 -0.071 0.000 0.264 4 L C -1.105 175.745 176.870 -0.033 0.000 0.968 4 L CA -0.168 54.640 54.840 -0.053 0.000 0.827 4 L CB 1.563 43.586 42.059 -0.060 0.000 1.317 4 L HN 0.072 8.289 8.230 -0.022 0.000 0.407 5 V N 2.269 122.164 119.914 -0.033 0.000 2.769 5 V HA 0.284 4.394 4.120 -0.016 0.000 0.312 5 V C -0.798 175.285 176.094 -0.018 0.000 1.058 5 V CA -0.378 61.910 62.300 -0.020 0.000 0.952 5 V CB 1.370 33.182 31.823 -0.018 0.000 1.019 5 V HN 0.155 8.319 8.190 -0.042 0.000 0.445 6 R N 4.342 124.836 120.500 -0.010 0.000 2.721 6 R HA 0.321 4.656 4.340 -0.008 0.000 0.272 6 R C -2.323 173.978 176.300 0.001 0.000 1.721 6 R CA -1.834 54.262 56.100 -0.006 0.000 1.325 6 R CB 0.700 30.996 30.300 -0.006 0.000 1.271 6 R HN 0.270 8.535 8.270 -0.008 0.000 0.556 7 P HA 0.254 4.678 4.420 0.006 0.000 0.274 7 P C -2.084 175.227 177.300 0.019 0.000 1.231 7 P CA -0.821 62.285 63.100 0.010 0.000 0.790 7 P CB -0.036 31.672 31.700 0.013 0.000 0.951 8 P HA 0.144 4.581 4.420 0.027 0.000 0.286 8 P C -1.658 175.674 177.300 0.053 0.000 1.293 8 P CA -0.447 62.669 63.100 0.026 0.000 0.770 8 P CB 0.851 32.558 31.700 0.012 0.000 1.206 9 V N -5.694 114.266 119.914 0.077 0.000 2.655 9 V HA 0.396 4.630 4.120 0.191 0.000 0.301 9 V C -1.798 174.398 176.094 0.170 0.000 1.082 9 V CA -0.209 62.201 62.300 0.183 0.000 0.899 9 V CB 2.250 34.203 31.823 0.218 0.000 1.014 9 V HN -0.235 7.990 8.190 0.060 0.000 0.429 10 Q N 4.463 124.201 119.800 -0.102 0.000 2.518 10 Q HA 0.115 4.474 4.340 0.032 0.000 0.254 10 Q C -1.207 174.268 176.000 -0.875 0.000 0.962 10 Q CA 0.159 55.801 55.803 -0.269 0.000 0.982 10 Q CB 2.581 31.255 28.738 -0.107 0.000 1.516 10 Q HN -0.164 7.923 8.270 -0.305 0.000 0.426 11 I N 1.437 121.532 120.570 -0.791 0.000 8.813 11 I HA -0.416 3.636 4.170 -0.197 0.000 0.126 11 I C -1.831 173.653 176.117 -1.056 0.000 1.855 11 I CA 1.244 62.188 61.300 -0.593 0.000 2.050 11 I CB -0.543 37.275 38.000 -0.304 0.000 3.888 11 I HN 0.369 8.422 8.210 -0.261 0.000 0.173 12 Y N 3.267 123.565 120.300 -0.004 0.000 3.147 12 Y HA 0.079 4.625 4.550 -0.007 0.000 0.219 12 Y C 0.538 176.435 175.900 -0.006 0.000 1.021 12 Y CA 0.321 58.416 58.100 -0.009 0.000 1.440 12 Y CB 1.297 39.744 38.460 -0.021 0.000 1.472 12 Y HN -0.091 8.260 8.280 0.117 0.000 0.408 13 G N -0.884 108.027 108.800 0.185 0.000 2.556 13 G HA2 -0.168 3.839 3.960 0.077 0.000 0.114 13 G HA3 -0.168 3.845 3.960 0.087 0.000 0.114 13 G C -0.649 174.305 174.900 0.090 0.000 0.956 13 G CA 0.231 45.391 45.100 0.100 0.000 1.263 13 G HN -0.433 8.008 8.290 0.251 0.000 0.486 14 I N 1.900 122.507 120.570 0.062 0.000 2.248 14 I HA -0.264 3.981 4.170 0.126 0.000 0.248 14 I C 1.026 177.123 176.117 -0.034 0.000 1.107 14 I CA 1.879 63.211 61.300 0.053 0.000 1.373 14 I CB 0.059 38.061 38.000 0.002 0.000 1.055 14 I HN 0.002 8.245 8.210 0.054 0.000 0.418 15 E N -2.288 117.857 120.200 -0.092 0.000 2.107 15 E HA -0.219 3.836 4.350 -0.491 0.000 0.191 15 E C 2.459 179.094 176.600 0.058 0.000 0.982 15 E CA 3.123 59.426 56.400 -0.161 0.000 0.809 15 E CB -0.564 29.090 29.700 -0.076 0.000 0.756 15 E HN 0.409 8.738 8.360 -0.026 0.015 0.459 16 G N -0.714 108.160 108.800 0.122 0.000 2.402 16 G HA2 -0.250 3.795 3.960 0.142 0.000 0.216 16 G HA3 -0.250 3.772 3.960 0.105 0.000 0.216 16 G C 1.437 176.428 174.900 0.152 0.000 1.162 16 G CA 1.527 46.706 45.100 0.132 0.000 0.777 16 G HN -0.748 7.530 8.290 0.128 0.088 0.539 17 R N 1.138 121.735 120.500 0.161 0.000 2.159 17 R HA -0.156 4.238 4.340 0.091 0.000 0.237 17 R C 2.380 178.823 176.300 0.238 0.000 1.131 17 R CA 2.280 58.477 56.100 0.161 0.000 0.982 17 R CB -0.468 29.927 30.300 0.158 0.000 0.868 17 R HN 0.435 8.684 8.270 0.144 0.108 0.453 18 Y N -1.415 118.915 120.300 0.049 0.000 2.145 18 Y HA -0.333 4.239 4.550 0.036 0.000 0.286 18 Y C 1.641 177.597 175.900 0.093 0.000 1.145 18 Y CA 3.181 61.315 58.100 0.056 0.000 1.148 18 Y CB -0.940 37.556 38.460 0.059 0.000 0.981 18 Y HN -0.778 7.660 8.280 0.488 0.135 0.507 19 A N -2.692 120.315 122.820 0.310 0.000 1.930 19 A HA -0.325 4.244 4.320 0.415 0.000 0.215 19 A C 1.499 179.215 177.584 0.219 0.000 1.176 19 A CA 2.922 55.166 52.037 0.345 0.000 0.632 19 A CB -0.454 18.802 19.000 0.428 0.000 0.819 19 A HN -0.411 7.927 8.150 0.313 0.000 0.445 20 T N -1.233 113.390 114.554 0.115 0.000 2.951 20 T HA -0.287 3.964 4.350 -0.164 0.000 0.268 20 T C 1.887 176.471 174.700 -0.193 0.000 1.073 20 T CA 3.721 65.774 62.100 -0.077 0.000 1.134 20 T CB -0.226 68.620 68.868 -0.037 0.000 0.884 20 T HN -0.026 8.293 8.240 0.131 0.000 0.479 21 A N 1.141 123.921 122.820 -0.067 0.000 2.119 21 A HA -0.085 4.158 4.320 -0.129 0.000 0.216 21 A C 0.831 178.361 177.584 -0.090 0.000 1.152 21 A CA 2.045 54.024 52.037 -0.097 0.000 0.708 21 A CB -0.527 18.427 19.000 -0.076 0.000 0.805 21 A HN 0.482 8.509 8.150 0.015 0.132 0.460 22 L N -2.331 118.877 121.223 -0.025 0.000 2.286 22 L HA -0.071 4.258 4.340 -0.020 0.000 0.203 22 L C 1.010 177.921 176.870 0.068 0.000 1.068 22 L CA 2.256 57.110 54.840 0.022 0.000 0.811 22 L CB 0.727 42.833 42.059 0.078 0.000 0.989 22 L HN -0.906 7.200 8.230 0.026 0.140 0.467 23 Y N -0.704 119.618 120.300 0.035 0.000 2.516 23 Y HA -0.180 4.433 4.550 0.105 0.000 0.291 23 Y C 0.597 176.462 175.900 -0.059 0.000 1.131 23 Y CA 0.923 59.035 58.100 0.019 0.000 1.281 23 Y CB -0.863 37.527 38.460 -0.118 0.000 1.013 23 Y HN 0.585 8.880 8.280 0.209 0.110 0.554 24 S N 2.101 117.384 115.700 -0.695 0.000 2.374 24 S HA -0.520 3.423 4.470 -0.879 0.000 0.227 24 S C 1.865 176.306 174.600 -0.265 0.000 1.037 24 S CA 3.102 60.943 58.200 -0.598 0.000 1.024 24 S CB -0.828 62.151 63.200 -0.367 0.000 0.861 24 S HN -0.083 7.810 8.310 -0.494 0.120 0.456 25 A N 0.532 123.267 122.820 -0.141 0.000 1.897 25 A HA -0.110 4.181 4.320 -0.048 0.000 0.215 25 A C 1.574 179.166 177.584 0.013 0.000 1.181 25 A CA 2.289 54.298 52.037 -0.047 0.000 0.620 25 A CB -0.662 18.323 19.000 -0.026 0.000 0.821 25 A HN -0.647 7.414 8.150 -0.138 0.006 0.443 26 A N -1.159 121.700 122.820 0.065 0.000 1.940 26 A HA -0.362 4.033 4.320 0.125 0.000 0.219 26 A C 2.358 180.058 177.584 0.192 0.000 1.176 26 A CA 2.884 55.018 52.037 0.161 0.000 0.631 26 A CB -1.143 18.030 19.000 0.288 0.000 0.814 26 A HN -0.487 7.619 8.150 0.049 0.074 0.446 27 S N -1.341 114.481 115.700 0.204 0.000 2.374 27 S HA -0.298 4.426 4.470 0.423 0.000 0.227 27 S C 2.438 177.154 174.600 0.195 0.000 1.037 27 S CA 3.669 62.045 58.200 0.293 0.000 1.024 27 S CB -0.377 62.953 63.200 0.217 0.000 0.861 27 S HN 0.633 8.880 8.310 0.094 0.119 0.456 28 K N 0.946 121.403 120.400 0.095 0.000 2.103 28 K HA -0.132 4.227 4.320 0.066 0.000 0.204 28 K C 1.693 178.336 176.600 0.071 0.000 1.052 28 K CA 2.232 58.558 56.287 0.065 0.000 0.945 28 K CB 0.208 32.724 32.500 0.026 0.000 0.722 28 K HN -0.610 7.573 8.250 0.054 0.099 0.443 29 Q N -4.073 115.774 119.800 0.077 0.000 2.365 29 Q HA 0.007 4.381 4.340 0.057 0.000 0.203 29 Q C -0.509 175.545 176.000 0.091 0.000 0.929 29 Q CA -0.340 55.506 55.803 0.071 0.000 0.948 29 Q CB 0.313 29.088 28.738 0.062 0.000 1.043 29 Q HN -0.497 7.735 8.270 0.081 0.087 0.505 30 N N -2.451 116.325 118.700 0.127 0.000 2.758 30 N HA -0.326 4.532 4.740 0.195 0.000 0.248 30 N C -0.988 174.599 175.510 0.127 0.000 1.076 30 N CA 1.056 54.192 53.050 0.143 0.000 0.696 30 N CB -0.878 37.670 38.487 0.103 0.000 0.979 30 N HN -0.001 8.283 8.380 0.145 0.183 0.550 31 K N -3.106 117.379 120.400 0.142 0.000 2.372 31 K HA 0.185 4.561 4.320 0.095 0.000 0.200 31 K C 0.281 176.964 176.600 0.139 0.000 1.022 31 K CA -1.420 54.941 56.287 0.124 0.000 1.125 31 K CB 0.007 32.583 32.500 0.125 0.000 0.855 31 K HN -0.002 8.216 8.250 0.166 0.132 0.524 32 L N -0.665 120.642 121.223 0.140 0.000 2.089 32 L HA -0.417 4.075 4.340 0.253 0.000 0.213 32 L C 1.917 178.810 176.870 0.039 0.000 1.079 32 L CA 3.925 58.822 54.840 0.096 0.000 0.758 32 L CB -0.794 41.181 42.059 -0.139 0.000 0.891 32 L HN 0.071 8.335 8.230 0.149 0.055 0.433 33 E N -2.579 117.639 120.200 0.030 0.000 2.076 33 E HA -0.292 4.034 4.350 -0.039 0.000 0.190 33 E C 2.225 178.810 176.600 -0.025 0.000 0.979 33 E CA 3.365 59.760 56.400 -0.009 0.000 0.807 33 E CB -0.277 29.434 29.700 0.019 0.000 0.761 33 E HN 0.378 8.758 8.360 0.061 0.017 0.454 34 Q N -1.666 118.143 119.800 0.014 0.000 2.226 34 Q HA -0.270 4.209 4.340 0.022 -0.127 0.204 34 Q C 2.120 178.117 176.000 -0.005 0.000 0.975 34 Q CA 2.990 58.806 55.803 0.022 0.000 0.866 34 Q CB 0.167 28.936 28.738 0.051 0.000 0.915 34 Q HN 0.193 8.408 8.270 0.041 0.079 0.440 35 V N -2.771 117.118 119.914 -0.042 0.000 2.795 35 V HA -0.031 4.038 4.120 -0.085 0.000 0.243 35 V C 2.125 177.878 176.094 -0.569 0.000 1.069 35 V CA 2.188 64.400 62.300 -0.147 0.000 1.089 35 V CB 0.314 32.207 31.823 0.116 0.000 0.756 35 V HN 0.461 8.437 8.190 0.001 0.214 0.471 36 E N 0.734 120.471 120.200 -0.772 0.000 2.152 36 E HA -0.288 3.121 4.350 -1.569 0.000 0.192 36 E C 1.932 178.290 176.600 -0.403 0.000 0.983 36 E CA 3.111 58.936 56.400 -0.959 0.000 0.818 36 E CB -0.177 29.168 29.700 -0.593 0.000 0.758 36 E HN 0.350 8.319 8.360 -0.447 0.122 0.467 37 K N -1.588 118.679 120.400 -0.222 0.000 2.137 37 K HA -0.131 4.128 4.320 -0.101 0.000 0.202 37 K C 2.416 178.991 176.600 -0.040 0.000 1.052 37 K CA 2.373 58.599 56.287 -0.103 0.000 0.961 37 K CB 0.100 32.565 32.500 -0.058 0.000 0.741 37 K HN -0.375 7.754 8.250 -0.202 0.000 0.452 38 E N -0.176 120.028 120.200 0.006 0.000 2.107 38 E HA -0.225 4.255 4.350 0.217 0.000 0.191 38 E C 2.405 179.136 176.600 0.218 0.000 0.982 38 E CA 2.744 59.280 56.400 0.226 0.000 0.809 38 E CB -0.372 29.552 29.700 0.373 0.000 0.756 38 E HN -0.560 7.774 8.360 -0.044 0.000 0.459 39 L N -0.668 120.539 121.223 -0.026 0.000 2.079 39 L HA -0.309 4.003 4.340 -0.047 0.000 0.210 39 L C 1.696 178.559 176.870 -0.012 0.000 1.081 39 L CA 3.214 58.014 54.840 -0.065 0.000 0.752 39 L CB -0.255 41.681 42.059 -0.205 0.000 0.896 39 L HN -0.402 7.746 8.230 -0.138 0.000 0.433 40 L N -2.888 118.309 121.223 -0.042 0.000 2.127 40 L HA -0.461 3.867 4.340 -0.020 0.000 0.211 40 L C 2.009 178.895 176.870 0.026 0.000 1.089 40 L CA 2.880 57.709 54.840 -0.017 0.000 0.757 40 L CB -0.725 41.311 42.059 -0.038 0.000 0.899 40 L HN -0.746 7.420 8.230 -0.093 0.009 0.434 41 R N -2.463 118.076 120.500 0.065 0.000 2.105 41 R HA -0.309 4.045 4.340 0.025 0.000 0.239 41 R C 2.364 178.724 176.300 0.100 0.000 1.135 41 R CA 2.818 58.960 56.100 0.070 0.000 0.967 41 R CB -0.756 29.587 30.300 0.071 0.000 0.861 41 R HN -0.429 7.774 8.270 0.084 0.118 0.442 42 V N -1.424 118.578 119.914 0.146 0.000 2.407 42 V HA -0.333 3.867 4.120 0.134 0.000 0.248 42 V C 2.008 178.139 176.094 0.061 0.000 1.055 42 V CA 4.080 66.447 62.300 0.113 0.000 1.049 42 V CB -1.135 30.740 31.823 0.086 0.000 0.662 42 V HN -0.356 7.841 8.190 0.172 0.097 0.455 43 G N -1.648 107.178 108.800 0.044 0.000 2.402 43 G HA2 -0.328 3.649 3.960 0.029 0.000 0.216 43 G HA3 -0.328 3.646 3.960 0.024 0.000 0.216 43 G C 1.196 176.111 174.900 0.025 0.000 1.162 43 G CA 1.897 47.015 45.100 0.029 0.000 0.777 43 G HN -0.717 7.507 8.290 0.044 0.092 0.539 44 Q N 2.333 122.147 119.800 0.023 0.000 2.119 44 Q HA -0.297 4.050 4.340 0.011 0.000 0.201 44 Q C 2.498 178.508 176.000 0.017 0.000 0.972 44 Q CA 3.050 58.861 55.803 0.014 0.000 0.847 44 Q CB -0.040 28.702 28.738 0.007 0.000 0.903 44 Q HN -0.389 7.897 8.270 0.026 0.000 0.433 45 I N -0.833 119.753 120.570 0.026 0.000 2.208 45 I HA -0.447 3.734 4.170 0.017 0.000 0.245 45 I C 1.289 177.421 176.117 0.025 0.000 1.097 45 I CA 3.834 65.150 61.300 0.027 0.000 1.363 45 I CB -0.011 38.016 38.000 0.046 0.000 1.051 45 I HN 0.201 8.327 8.210 0.036 0.105 0.413 46 L N -2.946 118.294 121.223 0.028 0.000 2.209 46 L HA -0.117 4.237 4.340 0.023 0.000 0.207 46 L C 1.019 177.899 176.870 0.017 0.000 1.094 46 L CA 2.075 56.929 54.840 0.023 0.000 0.790 46 L CB 0.459 42.532 42.059 0.023 0.000 0.932 46 L HN -0.470 7.780 8.230 0.032 0.000 0.447 47 K N -2.554 117.856 120.400 0.016 0.000 2.217 47 K HA -0.230 4.097 4.320 0.011 0.000 0.202 47 K C 0.669 177.275 176.600 0.009 0.000 1.051 47 K CA 1.684 57.978 56.287 0.012 0.000 0.952 47 K CB 0.067 32.574 32.500 0.011 0.000 0.736 47 K HN -0.078 7.993 8.250 0.018 0.190 0.453 48 E N -0.941 119.265 120.200 0.009 0.000 2.502 48 E HA -0.051 4.302 4.350 0.004 0.000 0.261 48 E C -0.281 176.323 176.600 0.007 0.000 0.974 48 E CA -0.392 56.012 56.400 0.006 0.000 0.936 48 E CB -0.065 29.638 29.700 0.005 0.000 0.926 48 E HN -0.227 8.019 8.360 0.011 0.121 0.459 49 P HA -0.069 4.355 4.420 0.007 0.000 0.220 49 P C 1.140 178.443 177.300 0.005 0.000 1.152 49 P CA 2.215 65.318 63.100 0.005 0.000 0.812 49 P CB 0.416 32.118 31.700 0.004 0.000 0.792 50 K N -2.045 118.357 120.400 0.003 0.000 2.116 50 K HA -0.137 4.184 4.320 0.002 0.000 0.203 50 K C 1.420 178.023 176.600 0.005 0.000 1.052 50 K CA 2.463 58.752 56.287 0.002 0.000 0.952 50 K CB -0.178 32.321 32.500 -0.001 0.000 0.729 50 K HN -0.189 8.062 8.250 0.002 0.000 0.446 51 M N -1.474 118.130 119.600 0.007 0.000 2.388 51 M HA -0.082 4.405 4.480 0.011 0.000 0.265 51 M C 1.115 177.424 176.300 0.016 0.000 1.088 51 M CA 0.810 56.116 55.300 0.011 0.000 1.134 51 M CB -0.166 32.441 32.600 0.011 0.000 1.384 51 M HN -0.336 7.957 8.290 0.005 0.000 0.447 52 A N -0.292 122.536 122.820 0.014 0.000 1.940 52 A HA -0.324 4.067 4.320 0.018 -0.061 0.219 52 A C 1.371 178.967 177.584 0.020 0.000 1.176 52 A CA 3.179 55.226 52.037 0.016 0.000 0.631 52 A CB -0.993 18.015 19.000 0.013 0.000 0.814 52 A HN 0.501 8.546 8.150 0.011 0.112 0.446 53 A N -3.120 119.711 122.820 0.019 0.000 1.930 53 A HA -0.362 3.975 4.320 0.028 0.000 0.217 53 A C 1.850 179.454 177.584 0.034 0.000 1.175 53 A CA 2.690 54.743 52.037 0.026 0.000 0.627 53 A CB -0.729 18.282 19.000 0.020 0.000 0.815 53 A HN -0.257 7.894 8.150 0.015 0.008 0.443 54 S N -1.060 114.657 115.700 0.028 0.000 2.383 54 S HA -0.300 4.195 4.470 0.040 0.000 0.227 54 S C 1.528 176.153 174.600 0.042 0.000 1.026 54 S CA 3.930 62.151 58.200 0.034 0.000 0.981 54 S CB -0.069 63.145 63.200 0.023 0.000 0.818 54 S HN -0.534 7.707 8.310 0.021 0.081 0.472 55 L N -1.373 119.871 121.223 0.035 0.000 2.156 55 L HA -0.210 4.152 4.340 0.037 0.000 0.208 55 L C 1.050 177.940 176.870 0.033 0.000 1.095 55 L CA 2.599 57.459 54.840 0.034 0.000 0.770 55 L CB 0.502 42.578 42.059 0.029 0.000 0.914 55 L HN -0.505 7.743 8.230 0.030 0.000 0.439 56 L N -3.654 117.589 121.223 0.033 0.000 2.529 56 L HA -0.111 4.242 4.340 0.022 0.000 0.223 56 L C -0.088 176.808 176.870 0.044 0.000 1.113 56 L CA 0.105 54.962 54.840 0.029 0.000 0.861 56 L CB 0.432 42.505 42.059 0.023 0.000 1.012 56 L HN -0.508 7.741 8.230 0.032 0.000 0.461 57 N N 0.650 119.392 118.700 0.070 0.000 2.345 57 N HA -0.078 4.739 4.740 0.128 0.000 0.243 57 N C -0.787 174.783 175.510 0.100 0.000 1.246 57 N CA -0.036 53.090 53.050 0.128 0.000 0.863 57 N CB 0.534 39.129 38.487 0.179 0.000 1.096 57 N HN -0.374 7.862 8.380 0.064 0.183 0.446 58 P HA 0.039 4.414 4.420 -0.074 0.000 0.249 58 P C -0.994 176.163 177.300 -0.239 0.000 1.229 58 P CA 0.911 63.937 63.100 -0.123 0.000 0.788 58 P CB 0.314 31.875 31.700 -0.232 0.000 1.072 59 Y N -3.513 116.789 120.300 0.003 0.000 2.436 59 Y HA -0.092 4.460 4.550 0.003 0.000 0.288 59 Y C 1.270 177.172 175.900 0.005 0.000 1.112 59 Y CA 1.300 59.403 58.100 0.004 0.000 1.220 59 Y CB -0.413 38.049 38.460 0.004 0.000 1.073 59 Y HN -0.312 8.119 8.280 0.366 0.068 0.552 60 V N -2.804 117.202 119.914 0.154 0.000 2.546 60 V HA -0.544 3.629 4.120 0.089 0.000 0.254 60 V C -0.336 175.789 176.094 0.051 0.000 1.076 60 V CA 2.371 64.723 62.300 0.087 0.000 1.087 60 V CB -0.083 31.780 31.823 0.068 0.000 0.674 60 V HN -0.280 8.016 8.190 0.177 0.000 0.470 61 K N -5.224 115.192 120.400 0.026 0.000 1.550 61 K HA -0.401 3.911 4.320 -0.013 0.000 0.655 61 K C -1.246 175.360 176.600 0.011 0.000 1.846 61 K CA 1.757 58.047 56.287 0.005 0.000 1.076 61 K CB -0.000 32.506 32.500 0.010 0.000 1.876 61 K HN -0.068 8.168 8.250 0.019 0.025 0.594 62 R N -0.941 119.563 120.500 0.007 0.000 2.098 62 R HA 0.031 4.379 4.340 0.013 0.000 0.203 62 R C 1.079 177.387 176.300 0.013 0.000 1.166 62 R CA 2.264 58.370 56.100 0.010 0.000 1.090 62 R CB 0.696 30.999 30.300 0.005 0.000 0.992 62 R HN 0.307 8.578 8.270 0.002 0.000 0.477 63 S N 0.451 116.157 115.700 0.010 0.000 2.370 63 S HA -0.205 4.271 4.470 0.011 0.000 0.226 63 S C 1.747 176.357 174.600 0.016 0.000 1.033 63 S CA 3.013 61.220 58.200 0.012 0.000 1.011 63 S CB -0.382 62.824 63.200 0.009 0.000 0.852 63 S HN 0.109 8.423 8.310 0.007 0.000 0.457 64 V N 1.498 121.424 119.914 0.019 0.000 2.358 64 V HA -0.327 3.807 4.120 0.023 0.000 0.246 64 V C 1.598 177.708 176.094 0.027 0.000 1.047 64 V CA 3.418 65.733 62.300 0.025 0.000 1.035 64 V CB -0.789 31.052 31.823 0.031 0.000 0.658 64 V HN -0.220 7.980 8.190 0.018 0.000 0.452 65 K N 0.407 120.824 120.400 0.027 0.000 2.103 65 K HA -0.319 4.021 4.320 0.034 0.000 0.207 65 K C 2.515 179.132 176.600 0.028 0.000 1.048 65 K CA 3.421 59.726 56.287 0.030 0.000 0.930 65 K CB -0.396 32.120 32.500 0.028 0.000 0.716 65 K HN -0.520 7.670 8.250 0.025 0.075 0.444 66 V N -1.578 118.350 119.914 0.023 0.000 2.332 66 V HA -0.476 3.657 4.120 0.021 0.000 0.248 66 V C 1.554 177.661 176.094 0.023 0.000 1.055 66 V CA 5.159 67.471 62.300 0.020 0.000 1.038 66 V CB -0.654 31.178 31.823 0.015 0.000 0.651 66 V HN -0.195 7.902 8.190 0.021 0.106 0.450 67 K N -0.262 120.152 120.400 0.023 0.000 2.062 67 K HA -0.281 4.052 4.320 0.022 0.000 0.205 67 K C 2.504 179.122 176.600 0.029 0.000 1.051 67 K CA 3.239 59.540 56.287 0.023 0.000 0.941 67 K CB -0.307 32.206 32.500 0.021 0.000 0.719 67 K HN -0.665 7.598 8.250 0.022 0.000 0.440 68 S N 0.730 116.449 115.700 0.031 0.000 2.382 68 S HA -0.293 4.196 4.470 0.032 0.000 0.228 68 S C 2.335 176.961 174.600 0.044 0.000 1.027 68 S CA 3.882 62.103 58.200 0.035 0.000 0.991 68 S CB -0.167 63.054 63.200 0.035 0.000 0.823 68 S HN -0.334 7.994 8.310 0.029 0.000 0.469 69 L N 1.953 123.204 121.223 0.045 0.000 1.994 69 L HA -0.275 4.109 4.340 0.074 0.000 0.208 69 L C 1.163 178.074 176.870 0.069 0.000 1.071 69 L CA 3.176 58.051 54.840 0.059 0.000 0.745 69 L CB -0.137 41.947 42.059 0.042 0.000 0.892 69 L HN 0.303 8.546 8.230 0.038 0.011 0.431 70 S N -1.362 114.368 115.700 0.050 0.000 2.382 70 S HA -0.423 4.084 4.470 0.062 0.000 0.228 70 S C 2.047 176.681 174.600 0.057 0.000 1.027 70 S CA 3.577 61.808 58.200 0.052 0.000 0.991 70 S CB -0.437 62.783 63.200 0.034 0.000 0.823 70 S HN -0.474 7.859 8.310 0.038 0.000 0.469 71 D N 0.014 120.441 120.400 0.046 0.000 2.310 71 D HA -0.179 4.482 4.640 0.034 0.000 0.212 71 D C 1.688 178.014 176.300 0.042 0.000 0.965 71 D CA 2.660 56.683 54.000 0.038 0.000 0.879 71 D CB 0.230 41.047 40.800 0.029 0.000 0.921 71 D HN 0.239 8.525 8.370 0.041 0.109 0.510 72 M N -0.023 119.613 119.600 0.060 0.000 2.299 72 M HA -0.111 4.388 4.480 0.031 0.000 0.264 72 M C 1.502 177.849 176.300 0.078 0.000 1.095 72 M CA 3.284 58.618 55.300 0.058 0.000 1.165 72 M CB 0.846 33.491 32.600 0.075 0.000 1.349 72 M HN -0.529 7.630 8.290 0.069 0.173 0.446 73 T N 2.922 117.575 114.554 0.163 0.000 2.759 73 T HA -0.522 4.038 4.350 0.351 0.000 0.269 73 T C 1.504 176.279 174.700 0.125 0.000 1.042 73 T CA 5.307 67.573 62.100 0.277 0.000 1.140 73 T CB -0.159 68.915 68.868 0.344 0.000 0.864 73 T HN 0.125 8.461 8.240 0.159 0.000 0.455 74 A N -0.286 122.583 122.820 0.080 0.000 1.940 74 A HA -0.228 4.123 4.320 0.051 0.000 0.219 74 A C 1.136 178.727 177.584 0.012 0.000 1.176 74 A CA 2.820 54.883 52.037 0.044 0.000 0.631 74 A CB -0.525 18.495 19.000 0.034 0.000 0.814 74 A HN -0.373 7.816 8.150 0.082 0.011 0.446 75 K N -2.614 117.785 120.400 -0.003 0.000 2.211 75 K HA -0.080 4.225 4.320 -0.025 0.000 0.201 75 K C 1.909 178.463 176.600 -0.076 0.000 1.052 75 K CA 1.398 57.667 56.287 -0.030 0.000 0.973 75 K CB 0.257 32.743 32.500 -0.025 0.000 0.766 75 K HN -0.615 7.539 8.250 0.010 0.102 0.466 76 E N -1.813 118.315 120.200 -0.120 0.000 2.338 76 E HA -0.157 4.048 4.350 -0.242 0.000 0.197 76 E C -0.323 176.101 176.600 -0.293 0.000 1.007 76 E CA 0.847 57.079 56.400 -0.281 0.000 0.849 76 E CB 0.244 29.637 29.700 -0.512 0.000 0.774 76 E HN -0.138 7.996 8.360 -0.075 0.182 0.506 77 K N -3.407 116.905 120.400 -0.146 0.000 3.150 77 K HA -0.354 3.957 4.320 -0.015 0.000 0.267 77 K C -0.776 175.781 176.600 -0.071 0.000 1.028 77 K CA 0.608 56.850 56.287 -0.076 0.000 0.753 77 K CB -2.228 30.225 32.500 -0.079 0.000 1.288 77 K HN -0.506 7.650 8.250 -0.083 0.045 0.473 78 F N -1.385 118.562 119.950 -0.006 0.000 2.460 78 F HA -0.159 4.360 4.527 -0.014 0.000 0.292 78 F C 0.818 176.615 175.800 -0.006 0.000 1.280 78 F CA 1.720 59.715 58.000 -0.009 0.000 1.306 78 F CB 0.495 39.492 39.000 -0.006 0.000 1.316 78 F HN -0.922 7.424 8.300 0.077 0.000 0.523 79 S N -1.435 114.451 115.700 0.311 0.000 2.768 79 S HA 0.376 4.913 4.470 0.112 0.000 0.300 79 S C -0.879 173.781 174.600 0.101 0.000 1.122 79 S CA -1.900 56.388 58.200 0.146 0.000 0.995 79 S CB 1.041 64.312 63.200 0.119 0.000 1.195 79 S HN -0.051 8.519 8.310 0.435 0.000 0.547 80 P HA -0.029 4.418 4.420 0.045 0.000 0.230 80 P C -1.092 176.229 177.300 0.035 0.000 1.158 80 P CA 1.377 64.505 63.100 0.047 0.000 0.769 80 P CB 0.045 31.771 31.700 0.043 0.000 0.807 81 L N -4.066 117.180 121.223 0.039 0.000 2.965 81 L HA 0.330 4.685 4.340 0.026 0.000 0.254 81 L C -0.265 176.590 176.870 -0.025 0.000 1.220 81 L CA -0.316 54.542 54.840 0.031 0.000 1.023 81 L CB -1.170 40.936 42.059 0.078 0.000 1.355 81 L HN -0.035 8.181 8.230 0.052 0.046 0.545 82 T N -1.517 112.988 114.554 -0.081 0.000 3.399 82 T HA 0.170 4.352 4.350 -0.280 0.000 0.305 82 T C -0.320 174.140 174.700 -0.401 0.000 0.983 82 T CA 0.415 62.335 62.100 -0.301 0.000 0.967 82 T CB 1.247 69.905 68.868 -0.351 0.000 1.186 82 T HN -0.579 7.579 8.240 -0.029 0.064 0.504 83 S N 0.327 115.927 115.700 -0.168 0.000 2.661 83 S HA 0.311 4.679 4.470 -0.170 0.000 0.245 83 S C -0.633 173.920 174.600 -0.078 0.000 1.117 83 S CA 0.200 58.334 58.200 -0.110 0.000 1.091 83 S CB 0.611 63.809 63.200 -0.005 0.000 0.887 83 S HN -0.277 7.975 8.310 -0.097 0.000 0.491 84 N N -0.594 118.047 118.700 -0.099 0.000 2.591 84 N HA 0.028 4.735 4.740 -0.054 0.000 0.275 84 N C 0.123 175.586 175.510 -0.079 0.000 0.863 84 N CA 0.930 53.939 53.050 -0.069 0.000 1.019 84 N CB 0.102 38.557 38.487 -0.053 0.000 1.674 84 N HN -0.429 7.798 8.380 -0.141 0.068 1.001 85 L N 1.658 122.831 121.223 -0.085 0.000 2.187 85 L HA -0.185 4.111 4.340 -0.073 0.000 0.213 85 L C 1.454 178.283 176.870 -0.067 0.000 1.100 85 L CA 2.293 57.093 54.840 -0.066 0.000 0.765 85 L CB -0.135 41.905 42.059 -0.032 0.000 0.904 85 L HN -0.194 7.986 8.230 -0.083 0.000 0.437 86 I N -2.559 117.929 120.570 -0.137 0.000 2.264 86 I HA -0.673 3.424 4.170 -0.122 0.000 0.248 86 I C 0.778 176.864 176.117 -0.051 0.000 1.111 86 I CA 3.372 64.591 61.300 -0.136 0.000 1.382 86 I CB -0.144 37.707 38.000 -0.249 0.000 1.060 86 I HN 0.021 8.169 8.210 -0.181 -0.047 0.418 87 N N -0.613 118.061 118.700 -0.043 0.000 2.058 87 N HA -0.312 4.426 4.740 -0.005 0.000 0.191 87 N C 2.658 178.172 175.510 0.007 0.000 1.037 87 N CA 3.394 56.435 53.050 -0.014 0.000 0.848 87 N CB -0.155 38.320 38.487 -0.020 0.000 1.021 87 N HN -0.508 7.728 8.380 -0.063 0.106 0.422 88 L N 0.297 121.522 121.223 0.004 0.000 2.043 88 L HA -0.365 4.001 4.340 0.044 0.000 0.212 88 L C 2.742 179.684 176.870 0.120 0.000 1.075 88 L CA 3.287 58.159 54.840 0.053 0.000 0.752 88 L CB -0.021 42.037 42.059 -0.001 0.000 0.891 88 L HN -0.676 7.539 8.230 -0.024 0.000 0.432 89 L N -2.897 118.384 121.223 0.096 0.000 2.046 89 L HA -0.295 4.112 4.340 0.111 0.000 0.208 89 L C 0.215 177.117 176.870 0.052 0.000 1.077 89 L CA 2.784 57.674 54.840 0.084 0.000 0.747 89 L CB 0.065 42.156 42.059 0.052 0.000 0.896 89 L HN -0.382 7.876 8.230 0.062 0.009 0.432 90 A N -6.888 115.955 122.820 0.038 0.000 2.708 90 A HA 0.130 4.467 4.320 0.029 0.000 0.293 90 A C -0.658 176.943 177.584 0.029 0.000 1.303 90 A CA -0.387 51.668 52.037 0.031 0.000 0.949 90 A CB -1.294 17.723 19.000 0.028 0.000 1.121 90 A HN -0.590 7.492 8.150 0.032 0.087 0.542 91 E N -1.036 119.186 120.200 0.037 0.000 2.206 91 E HA -0.105 4.258 4.350 0.022 0.000 0.195 91 E C -0.248 176.370 176.600 0.030 0.000 0.935 91 E CA 1.945 58.363 56.400 0.030 0.000 0.875 91 E CB 1.795 31.514 29.700 0.032 0.000 0.841 91 E HN -0.445 7.766 8.360 0.051 0.180 0.477 92 N N -1.411 117.313 118.700 0.041 0.000 2.401 92 N HA 0.146 4.899 4.740 0.022 0.000 0.264 92 N C -0.820 174.700 175.510 0.017 0.000 1.238 92 N CA -0.650 52.418 53.050 0.030 0.000 0.889 92 N CB 0.368 38.882 38.487 0.044 0.000 1.196 92 N HN -0.814 7.599 8.380 0.056 0.000 0.511 93 G N -0.777 108.033 108.800 0.015 0.000 2.289 93 G HA2 -0.376 3.588 3.960 0.007 0.000 0.280 93 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.280 93 G C -0.291 174.608 174.900 -0.002 0.000 1.089 93 G CA 0.504 45.606 45.100 0.005 0.000 0.939 93 G HN 0.041 8.283 8.290 0.020 0.060 0.499 94 R N -1.669 118.836 120.500 0.008 0.000 2.702 94 R HA 0.109 4.430 4.340 -0.031 0.000 0.314 94 R C -1.138 175.160 176.300 -0.004 0.000 1.152 94 R CA -0.914 55.182 56.100 -0.008 0.000 1.097 94 R CB 0.251 30.559 30.300 0.014 0.000 1.343 94 R HN -0.390 7.893 8.270 0.021 0.000 0.575 95 L N -1.667 119.556 121.223 0.000 0.000 2.848 95 L HA 0.106 4.452 4.340 0.010 0.000 0.240 95 L C -0.217 176.651 176.870 -0.003 0.000 1.232 95 L CA -0.062 54.782 54.840 0.006 0.000 1.031 95 L CB -0.217 41.851 42.059 0.016 0.000 1.338 95 L HN -0.456 7.701 8.230 0.000 0.074 0.509 96 T N -3.847 110.696 114.554 -0.017 0.000 3.087 96 T HA 0.006 4.348 4.350 -0.013 0.000 0.237 96 T C 0.498 175.179 174.700 -0.031 0.000 0.990 96 T CA 0.420 62.506 62.100 -0.022 0.000 1.160 96 T CB 1.147 69.997 68.868 -0.031 0.000 0.923 96 T HN -0.356 7.789 8.240 -0.025 0.081 0.442 97 N N 0.844 119.513 118.700 -0.051 0.000 2.451 97 N HA 0.239 4.951 4.740 -0.047 0.000 0.264 97 N C -0.218 175.265 175.510 -0.046 0.000 1.167 97 N CA 0.165 53.177 53.050 -0.063 0.000 0.898 97 N CB 0.256 38.670 38.487 -0.122 0.000 1.176 97 N HN 0.072 8.417 8.380 -0.060 0.000 0.507 98 T N 1.767 116.309 114.554 -0.020 0.000 2.867 98 T HA -0.026 4.318 4.350 -0.009 0.000 0.268 98 T C -0.394 174.318 174.700 0.020 0.000 1.057 98 T CA 4.074 66.174 62.100 0.000 0.000 1.136 98 T CB -0.132 68.744 68.868 0.013 0.000 0.874 98 T HN 0.109 8.260 8.240 -0.015 0.080 0.466 99 P HA -0.139 4.302 4.420 0.034 0.000 0.217 99 P C 1.067 178.400 177.300 0.055 0.000 1.151 99 P CA 2.389 65.510 63.100 0.034 0.000 0.828 99 P CB -0.613 31.104 31.700 0.028 0.000 0.788 100 A N -1.384 121.473 122.820 0.061 0.000 1.940 100 A HA -0.269 4.136 4.320 0.141 0.000 0.219 100 A C 1.977 179.646 177.584 0.142 0.000 1.176 100 A CA 2.787 54.901 52.037 0.128 0.000 0.631 100 A CB -0.985 18.095 19.000 0.133 0.000 0.814 100 A HN 0.202 8.372 8.150 0.034 0.000 0.446 101 V N -1.325 118.644 119.914 0.092 0.000 2.407 101 V HA -0.493 3.705 4.120 0.129 0.000 0.248 101 V C 1.941 178.123 176.094 0.147 0.000 1.055 101 V CA 3.655 66.022 62.300 0.110 0.000 1.049 101 V CB -0.127 31.735 31.823 0.065 0.000 0.662 101 V HN -0.665 7.546 8.190 0.050 0.009 0.455 102 I N -1.435 119.202 120.570 0.112 0.000 2.315 102 I HA -0.530 3.722 4.170 0.136 0.000 0.248 102 I C 1.566 177.756 176.117 0.122 0.000 1.117 102 I CA 3.491 64.853 61.300 0.103 0.000 1.404 102 I CB -0.321 37.699 38.000 0.034 0.000 1.071 102 I HN -0.998 7.175 8.210 0.084 0.087 0.419 103 S N 0.451 116.210 115.700 0.098 0.000 2.370 103 S HA -0.432 4.078 4.470 0.066 0.000 0.226 103 S C 1.885 176.543 174.600 0.097 0.000 1.033 103 S CA 3.469 61.718 58.200 0.082 0.000 1.011 103 S CB -0.156 63.084 63.200 0.067 0.000 0.852 103 S HN -0.422 7.943 8.310 0.092 0.000 0.457 104 A N 0.562 123.447 122.820 0.110 0.000 1.978 104 A HA -0.275 4.067 4.320 0.037 0.000 0.220 104 A C 1.284 178.931 177.584 0.105 0.000 1.170 104 A CA 2.855 54.944 52.037 0.085 0.000 0.636 104 A CB -0.721 18.341 19.000 0.102 0.000 0.810 104 A HN -0.430 7.795 8.150 0.126 0.000 0.448 105 F N -1.090 118.860 119.950 -0.001 0.000 2.126 105 F HA -0.420 4.081 4.527 -0.044 0.000 0.299 105 F C 1.473 177.183 175.800 -0.150 0.000 1.096 105 F CA 3.260 61.216 58.000 -0.073 0.000 1.255 105 F CB -0.103 38.851 39.000 -0.077 0.000 0.997 105 F HN -0.651 7.701 8.300 0.290 0.122 0.479 106 S N -1.375 114.467 115.700 0.237 0.000 2.368 106 S HA -0.331 4.226 4.470 0.145 0.000 0.225 106 S C 2.259 176.876 174.600 0.028 0.000 1.030 106 S CA 4.044 62.313 58.200 0.115 0.000 0.999 106 S CB -0.349 62.895 63.200 0.073 0.000 0.844 106 S HN -0.443 8.005 8.310 0.229 0.000 0.459 107 T N 3.249 117.815 114.554 0.019 0.000 2.857 107 T HA -0.202 4.152 4.350 0.006 0.000 0.266 107 T C 1.531 176.223 174.700 -0.013 0.000 1.048 107 T CA 3.639 65.740 62.100 0.001 0.000 1.139 107 T CB -0.238 68.628 68.868 -0.004 0.000 0.874 107 T HN -0.655 7.531 8.240 0.039 0.078 0.455 108 M N 0.908 120.480 119.600 -0.047 0.000 2.175 108 M HA -0.158 4.339 4.480 0.028 0.000 0.264 108 M C 2.535 178.795 176.300 -0.067 0.000 1.063 108 M CA 1.867 57.152 55.300 -0.026 0.000 1.119 108 M CB -0.811 31.788 32.600 -0.002 0.000 1.377 108 M HN 0.334 8.519 8.290 -0.053 0.073 0.415 109 M N 1.449 120.861 119.600 -0.314 0.000 2.108 109 M HA -0.362 3.739 4.480 -0.632 0.000 0.261 109 M C 2.055 178.421 176.300 0.110 0.000 1.066 109 M CA 3.271 58.361 55.300 -0.351 0.000 1.107 109 M CB -0.997 31.394 32.600 -0.348 0.000 1.356 109 M HN 0.650 8.628 8.290 -0.342 0.107 0.406 110 S N -0.493 115.249 115.700 0.071 0.000 2.400 110 S HA -0.267 4.278 4.470 0.125 0.000 0.232 110 S C 2.053 176.723 174.600 0.117 0.000 1.025 110 S CA 3.963 62.224 58.200 0.103 0.000 0.993 110 S CB -0.417 62.813 63.200 0.050 0.000 0.808 110 S HN -0.435 7.881 8.310 0.010 0.000 0.478 111 V N -1.660 118.323 119.914 0.115 0.000 3.041 111 V HA -0.272 3.886 4.120 0.063 0.000 0.260 111 V C 1.292 177.474 176.094 0.145 0.000 1.105 111 V CA 2.776 65.136 62.300 0.100 0.000 1.125 111 V CB -0.667 31.204 31.823 0.080 0.000 0.730 111 V HN -0.508 7.619 8.190 0.096 0.120 0.479 112 H N -0.365 118.750 119.070 0.075 0.000 2.525 112 H HA 0.015 4.615 4.556 0.073 0.000 0.275 112 H C 0.513 175.877 175.328 0.060 0.000 0.984 112 H CA 2.456 58.561 56.048 0.094 0.000 1.264 112 H CB 0.233 30.122 29.762 0.212 0.000 1.432 112 H HN -0.059 8.290 8.280 0.403 0.173 0.549 113 R N -0.704 119.612 120.500 -0.308 0.000 2.175 113 R HA -0.010 4.018 4.340 -0.521 0.000 0.202 113 R C 1.820 178.045 176.300 -0.124 0.000 1.018 113 R CA 1.326 57.220 56.100 -0.343 0.000 1.029 113 R CB 0.917 31.119 30.300 -0.162 0.000 0.959 113 R HN -0.728 7.592 8.270 0.083 0.000 0.480 114 G N -0.681 108.092 108.800 -0.045 0.000 2.442 114 G HA2 -0.237 3.711 3.960 -0.021 0.000 0.219 114 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.219 114 G C 0.312 175.193 174.900 -0.031 0.000 1.141 114 G CA 1.558 46.645 45.100 -0.023 0.000 0.763 114 G HN -0.375 7.909 8.290 -0.010 0.000 0.554 115 E N -0.629 119.548 120.200 -0.038 0.000 2.411 115 E HA 0.153 4.488 4.350 -0.025 0.000 0.228 115 E C -1.406 175.165 176.600 -0.049 0.000 1.169 115 E CA -0.388 55.993 56.400 -0.032 0.000 1.421 115 E CB 0.063 29.752 29.700 -0.017 0.000 1.333 115 E HN -0.099 8.223 8.360 -0.041 0.014 0.434 116 V N 1.611 121.484 119.914 -0.069 0.000 2.595 116 V HA 0.243 4.331 4.120 -0.052 0.000 0.269 116 V C -2.620 173.439 176.094 -0.059 0.000 0.982 116 V CA -2.566 59.690 62.300 -0.074 0.000 0.873 116 V CB 2.678 34.421 31.823 -0.132 0.000 1.051 116 V HN -0.543 7.530 8.190 -0.070 0.076 0.466 117 P HA 0.150 4.554 4.420 -0.027 0.000 0.276 117 P C -0.992 176.295 177.300 -0.023 0.000 1.264 117 P CA -0.055 63.029 63.100 -0.027 0.000 0.769 117 P CB -0.334 31.355 31.700 -0.018 0.000 0.840 118 C N 3.903 123.190 119.300 -0.021 0.000 3.246 118 C HA 0.233 4.687 4.460 -0.010 0.000 0.204 118 C C -1.493 173.493 174.990 -0.007 0.000 1.879 118 C CA -1.330 57.680 59.018 -0.013 0.000 1.318 118 C CB 1.139 28.870 27.740 -0.016 0.000 2.288 118 C HN 0.146 8.363 8.230 -0.023 0.000 0.530 119 T N 2.758 117.308 114.554 -0.006 0.000 2.952 119 T HA 0.312 4.662 4.350 -0.000 0.000 0.305 119 T C -0.771 173.928 174.700 -0.002 0.000 1.064 119 T CA 0.250 62.349 62.100 -0.002 0.000 1.008 119 T CB 1.183 70.049 68.868 -0.003 0.000 1.078 119 T HN -0.412 7.824 8.240 -0.007 0.000 0.459 120 V N 0.000 119.914 119.914 0.000 0.000 2.409 120 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 120 V CA 0.000 62.300 62.300 0.000 0.000 1.235 120 V CB 0.000 31.823 31.823 0.001 0.000 1.184 120 V HN 0.000 8.191 8.190 0.001 0.000 0.556