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 1ueq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLFT RDASQLKGTF LSTTLKKSNM GFGFTIIGGD EPDEFLQVKS DATA SEQUENCE VIPDGPAAQD GKMETGDVIV YINEVCVLGH THADVVKLFQ SVPIGQSVNL DATA SEQUENCE VLCRGYPLPF DPEDPANSGP SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 2 S N 0.447 116.141 115.700 -0.010 0.000 2.589 2 S HA 0.557 5.020 4.470 -0.012 0.000 0.265 2 S C -0.322 174.272 174.600 -0.009 0.000 1.342 2 S CA 0.369 58.563 58.200 -0.010 0.000 1.005 2 S CB 1.689 64.883 63.200 -0.010 0.000 0.909 2 S HN 0.609 8.913 8.310 -0.009 0.000 0.555 3 S N -0.836 114.859 115.700 -0.009 0.000 2.625 3 S HA 0.419 4.886 4.470 -0.005 0.000 0.271 3 S C -0.786 173.812 174.600 -0.004 0.000 1.161 3 S CA -1.110 57.086 58.200 -0.006 0.000 0.820 3 S CB 0.561 63.757 63.200 -0.007 0.000 1.137 3 S HN 0.604 8.908 8.310 -0.010 0.000 0.470 4 G N 0.603 109.403 108.800 -0.001 0.000 2.611 4 G HA2 0.416 4.377 3.960 0.001 0.000 0.273 4 G HA3 0.416 4.379 3.960 0.005 0.000 0.273 4 G C -1.961 172.942 174.900 0.006 0.000 1.305 4 G CA -0.206 44.896 45.100 0.003 0.000 1.010 4 G HN 0.504 8.794 8.290 0.000 0.000 0.509 5 S N -1.423 114.283 115.700 0.010 0.000 2.537 5 S HA 0.566 5.049 4.470 0.021 0.000 0.270 5 S C -0.914 173.699 174.600 0.022 0.000 1.142 5 S CA -0.630 57.581 58.200 0.018 0.000 0.870 5 S CB 2.847 66.056 63.200 0.016 0.000 1.112 5 S HN 0.577 8.893 8.310 0.010 0.000 0.466 6 S N 0.756 116.475 115.700 0.032 0.000 2.654 6 S HA 0.704 5.196 4.470 0.036 0.000 0.267 6 S C -1.456 173.175 174.600 0.052 0.000 1.151 6 S CA -1.109 57.113 58.200 0.037 0.000 0.873 6 S CB 1.056 64.275 63.200 0.031 0.000 1.181 6 S HN 0.915 9.248 8.310 0.037 0.000 0.489 7 G N -0.069 108.767 108.800 0.060 0.000 2.353 7 G HA2 -0.113 3.890 3.960 0.072 0.000 0.424 7 G HA3 -0.113 3.900 3.960 0.089 0.000 0.424 7 G C -2.547 172.412 174.900 0.098 0.000 1.320 7 G CA -0.634 44.514 45.100 0.079 0.000 0.995 7 G HN 0.000 8.322 8.290 0.053 0.000 0.580 8 L N 0.665 121.969 121.223 0.134 0.000 2.534 8 L HA 0.339 4.774 4.340 0.158 0.000 0.259 8 L C -0.813 176.240 176.870 0.306 0.000 1.108 8 L CA 0.606 55.549 54.840 0.173 0.000 0.905 8 L CB 0.779 42.915 42.059 0.128 0.000 1.138 8 L HN 0.065 8.378 8.230 0.138 0.000 0.475 9 F N 1.636 121.664 119.950 0.130 0.000 1.824 9 F HA -0.466 4.254 4.527 0.322 0.000 0.230 9 F C -0.826 175.106 175.800 0.221 0.000 0.130 9 F CA 0.574 58.710 58.000 0.226 0.000 0.676 9 F CB 0.288 39.396 39.000 0.179 0.000 2.973 9 F HN -0.107 8.375 8.300 0.303 0.000 0.479 10 T N 1.073 115.170 114.554 -0.762 0.000 4.252 10 T HA 0.094 4.319 4.350 -0.209 0.000 0.227 10 T C -0.787 173.785 174.700 -0.213 0.000 0.805 10 T CA 0.337 62.096 62.100 -0.569 0.000 1.994 10 T CB 1.175 69.516 68.868 -0.879 0.000 2.236 10 T HN -0.056 6.748 8.240 -2.393 0.000 0.337 11 R N -2.980 117.406 120.500 -0.189 0.000 3.116 11 R HA -0.128 4.458 4.340 0.410 0.000 0.028 11 R C -0.739 175.560 176.300 -0.002 0.000 0.825 11 R CA 1.374 57.562 56.100 0.147 0.000 3.174 11 R CB -0.412 30.013 30.300 0.208 0.000 0.794 11 R HN -0.327 7.692 8.270 -0.418 0.000 0.552 12 D N 1.016 121.409 120.400 -0.012 0.000 2.325 12 D HA 0.043 4.696 4.640 0.022 0.000 0.234 12 D C 0.501 176.784 176.300 -0.028 0.000 1.122 12 D CA -0.698 53.301 54.000 -0.002 0.000 0.850 12 D CB 0.196 41.004 40.800 0.014 0.000 0.921 12 D HN -0.005 8.500 8.370 0.005 -0.132 0.513 13 A N -1.729 121.026 122.820 -0.108 0.000 4.485 13 A HA -0.500 3.719 4.320 -0.168 0.000 0.263 13 A C 0.605 178.191 177.584 0.004 0.000 0.792 13 A CA 2.127 54.126 52.037 -0.063 0.000 1.084 13 A CB -1.879 17.149 19.000 0.047 0.000 1.053 13 A HN 0.588 8.513 8.150 -0.168 0.124 0.750 14 S N -2.443 113.219 115.700 -0.064 0.000 2.423 14 S HA -0.265 4.083 4.470 -0.203 0.000 0.231 14 S C 0.439 175.023 174.600 -0.025 0.000 1.014 14 S CA 2.279 60.422 58.200 -0.095 0.000 0.965 14 S CB 0.057 63.208 63.200 -0.083 0.000 0.785 14 S HN -0.176 7.952 8.310 -0.059 0.147 0.495 15 Q N -1.547 118.245 119.800 -0.014 0.000 2.444 15 Q HA -0.069 4.279 4.340 0.014 0.000 0.206 15 Q C -0.251 175.775 176.000 0.043 0.000 0.948 15 Q CA -0.050 55.758 55.803 0.008 0.000 0.946 15 Q CB -0.065 28.671 28.738 -0.003 0.000 1.027 15 Q HN -0.017 8.191 8.270 -0.040 0.038 0.513 16 L N -0.081 121.193 121.223 0.085 0.000 2.476 16 L HA -0.137 4.299 4.340 0.160 0.000 0.264 16 L C 0.002 176.964 176.870 0.154 0.000 1.224 16 L CA 0.119 55.058 54.840 0.164 0.000 0.821 16 L CB 0.351 42.550 42.059 0.234 0.000 1.101 16 L HN -0.522 7.598 8.230 0.100 0.170 0.488 17 K N 1.689 122.132 120.400 0.071 0.000 2.450 17 K HA 0.267 4.620 4.320 0.055 0.000 0.257 17 K C -0.345 176.218 176.600 -0.061 0.000 0.953 17 K CA -0.989 55.299 56.287 0.003 0.000 0.844 17 K CB 0.515 32.979 32.500 -0.059 0.000 1.103 17 K HN 0.128 8.394 8.250 0.026 0.000 0.429 18 G N 2.654 111.466 108.800 0.020 0.000 2.327 18 G HA2 0.094 4.033 3.960 -0.049 0.000 0.291 18 G HA3 0.094 4.078 3.960 -0.061 -0.060 0.291 18 G C -1.452 173.498 174.900 0.083 0.000 1.290 18 G CA 0.381 45.474 45.100 -0.011 0.000 0.857 18 G HN -0.188 8.151 8.290 0.081 0.000 0.520 19 T N 1.439 116.019 114.554 0.043 0.000 2.847 19 T HA 0.238 4.693 4.350 0.175 0.000 0.279 19 T C -1.316 173.451 174.700 0.110 0.000 0.984 19 T CA -0.640 61.525 62.100 0.109 0.000 0.988 19 T CB 1.001 69.897 68.868 0.047 0.000 1.040 19 T HN 0.027 8.255 8.240 -0.020 0.000 0.528 20 F N 1.588 121.543 119.950 0.007 0.000 2.540 20 F HA 0.756 5.474 4.527 0.021 -0.179 0.317 20 F C -0.980 174.823 175.800 0.005 0.000 1.104 20 F CA -1.062 56.947 58.000 0.014 0.000 0.913 20 F CB 3.427 42.440 39.000 0.021 0.000 1.170 20 F HN 0.083 8.566 8.300 0.304 0.000 0.450 21 L N -0.193 121.095 121.223 0.108 0.000 2.568 21 L HA 0.582 4.967 4.340 0.074 0.000 0.257 21 L C -2.169 174.722 176.870 0.035 0.000 1.024 21 L CA -1.043 53.831 54.840 0.056 0.000 0.854 21 L CB 3.785 45.851 42.059 0.011 0.000 1.460 21 L HN 0.448 8.695 8.230 0.027 0.000 0.409 22 S N -1.622 114.089 115.700 0.018 0.000 2.618 22 S HA 0.939 5.549 4.470 -0.003 -0.141 0.277 22 S C -0.965 173.630 174.600 -0.009 0.000 1.138 22 S CA -0.680 57.524 58.200 0.006 0.000 0.844 22 S CB 3.348 66.560 63.200 0.019 0.000 1.127 22 S HN 0.029 8.349 8.310 0.017 0.000 0.474 23 T N 0.813 115.358 114.554 -0.015 0.000 2.868 23 T HA 0.268 4.620 4.350 0.003 0.000 0.306 23 T C -2.313 172.395 174.700 0.013 0.000 1.224 23 T CA -1.263 60.833 62.100 -0.006 0.000 1.012 23 T CB 1.463 70.315 68.868 -0.026 0.000 1.221 23 T HN 0.185 8.416 8.240 -0.016 0.000 0.499 24 T N 6.577 121.152 114.554 0.036 0.000 2.788 24 T HA 0.558 5.165 4.350 0.065 -0.219 0.296 24 T C -0.315 174.447 174.700 0.104 0.000 1.009 24 T CA -0.215 61.925 62.100 0.065 0.000 0.949 24 T CB 0.725 69.629 68.868 0.059 0.000 0.946 24 T HN 0.219 8.481 8.240 0.036 0.000 0.453 25 L N 7.534 128.855 121.223 0.163 0.000 2.289 25 L HA 0.268 4.727 4.340 0.199 0.000 0.285 25 L C -1.148 175.913 176.870 0.319 0.000 1.049 25 L CA -0.896 54.101 54.840 0.260 0.000 0.804 25 L CB 1.064 43.372 42.059 0.415 0.000 1.195 25 L HN -0.134 8.184 8.230 0.147 0.000 0.428 26 K N 3.134 123.671 120.400 0.228 0.000 2.234 26 K HA -0.008 4.579 4.320 0.210 -0.141 0.282 26 K C -0.308 176.380 176.600 0.145 0.000 1.039 26 K CA -0.457 55.939 56.287 0.181 0.000 0.928 26 K CB 1.118 33.679 32.500 0.102 0.000 1.039 26 K HN 0.386 8.745 8.250 0.182 0.000 0.470 27 K N 7.774 128.194 120.400 0.033 0.000 2.166 27 K HA -0.104 3.970 4.320 -0.409 0.000 0.273 27 K C -1.137 175.371 176.600 -0.153 0.000 1.095 27 K CA 0.400 56.524 56.287 -0.272 0.000 0.985 27 K CB -0.200 32.002 32.500 -0.496 0.000 1.172 27 K HN 0.898 9.088 8.250 0.081 0.109 0.401 28 S N 6.391 122.032 115.700 -0.099 0.000 2.422 28 S HA 0.119 4.560 4.470 -0.047 0.000 0.298 28 S C -0.270 174.282 174.600 -0.080 0.000 1.118 28 S CA 0.810 58.975 58.200 -0.058 0.000 1.083 28 S CB 0.910 64.102 63.200 -0.014 0.000 0.971 28 S HN 0.064 8.320 8.310 -0.090 0.000 0.478 29 N N 6.538 125.193 118.700 -0.075 0.000 1.955 29 N HA -0.434 4.265 4.740 -0.069 0.000 0.125 29 N C 0.727 176.168 175.510 -0.115 0.000 0.824 29 N CA 2.055 55.059 53.050 -0.076 0.000 0.855 29 N CB -0.207 38.249 38.487 -0.051 0.000 0.810 29 N HN 0.439 8.781 8.380 -0.063 0.000 0.714 30 M N -2.397 117.143 119.600 -0.099 0.000 2.926 30 M HA -0.454 3.971 4.480 -0.091 0.000 0.284 30 M C -0.199 175.998 176.300 -0.171 0.000 0.479 30 M CA 2.351 57.585 55.300 -0.110 0.000 0.797 30 M CB -0.149 32.400 32.600 -0.086 0.000 1.765 30 M HN 0.372 8.617 8.290 -0.074 0.000 0.495 31 G N -5.892 102.767 108.800 -0.234 0.000 2.325 31 G HA2 -0.025 3.613 3.960 -0.537 0.000 0.297 31 G HA3 -0.025 3.780 3.960 -0.257 0.000 0.297 31 G C -2.316 172.381 174.900 -0.338 0.000 1.448 31 G CA -0.786 44.100 45.100 -0.356 0.000 0.838 31 G HN -0.799 7.350 8.290 -0.202 0.020 0.579 32 F N -2.160 117.669 119.950 -0.203 0.000 2.496 32 F HA -0.002 4.502 4.527 -0.038 0.000 0.344 32 F C 1.346 177.036 175.800 -0.182 0.000 1.155 32 F CA 0.202 58.086 58.000 -0.193 0.000 1.302 32 F CB 0.515 39.292 39.000 -0.371 0.000 1.159 32 F HN -0.061 7.955 8.300 -0.473 0.000 0.595 33 G N 1.943 110.878 108.800 0.225 0.000 3.452 33 G HA2 -0.075 3.932 3.960 0.078 0.000 0.258 33 G HA3 -0.075 3.991 3.960 0.177 0.000 0.258 33 G C -1.550 173.522 174.900 0.286 0.000 1.305 33 G CA -0.346 44.860 45.100 0.177 0.000 1.514 33 G HN 0.612 9.109 8.290 0.345 0.000 0.593 34 F N -2.811 117.153 119.950 0.023 0.000 2.713 34 F HA 0.688 5.352 4.527 -0.017 -0.147 0.311 34 F C -2.450 173.307 175.800 -0.072 0.000 1.141 34 F CA -2.561 55.422 58.000 -0.028 0.000 0.939 34 F CB 2.431 41.404 39.000 -0.045 0.000 1.325 34 F HN -0.324 7.775 8.300 -0.184 0.091 0.453 35 T N -3.719 110.860 114.554 0.041 0.000 2.906 35 T HA 0.328 4.498 4.350 -0.301 0.000 0.295 35 T C -1.892 172.862 174.700 0.090 0.000 1.075 35 T CA -2.214 59.843 62.100 -0.073 0.000 1.005 35 T CB 2.752 71.595 68.868 -0.040 0.000 1.136 35 T HN 0.780 9.147 8.240 0.211 0.000 0.498 36 I N 0.757 121.386 120.570 0.098 0.000 2.910 36 I HA 0.646 5.115 4.170 0.156 -0.205 0.310 36 I C -1.256 174.919 176.117 0.095 0.000 1.043 36 I CA -2.064 59.351 61.300 0.192 0.000 1.053 36 I CB 4.113 42.331 38.000 0.363 0.000 1.242 36 I HN 0.358 8.601 8.210 0.055 0.000 0.452 37 I N 1.706 122.167 120.570 -0.181 0.000 2.730 37 I HA 0.551 4.412 4.170 -0.515 0.000 0.298 37 I C -2.340 173.374 176.117 -0.672 0.000 1.089 37 I CA -2.235 58.804 61.300 -0.435 0.000 1.041 37 I CB 4.017 41.920 38.000 -0.162 0.000 1.235 37 I HN 0.801 8.940 8.210 -0.117 0.000 0.423 38 G N 3.489 111.825 108.800 -0.774 0.000 2.659 38 G HA2 0.258 4.097 3.960 -0.202 0.000 0.296 38 G HA3 0.258 4.064 3.960 -0.257 0.000 0.296 38 G C -0.594 174.226 174.900 -0.133 0.000 1.369 38 G CA -0.626 44.278 45.100 -0.326 0.000 0.937 38 G HN -0.171 7.738 8.290 -0.635 0.000 0.485 39 G N -0.974 107.790 108.800 -0.060 0.000 2.527 39 G HA2 -0.289 3.635 3.960 -0.059 0.000 0.219 39 G HA3 -0.289 3.751 3.960 -0.036 -0.101 0.219 39 G C 0.203 175.095 174.900 -0.013 0.000 1.117 39 G CA 1.066 46.142 45.100 -0.041 0.000 0.759 39 G HN 0.657 8.917 8.290 -0.051 0.000 0.556 40 D N -4.482 115.928 120.400 0.017 0.000 2.265 40 D HA -0.251 4.428 4.640 0.064 0.000 0.223 40 D C -0.667 175.654 176.300 0.034 0.000 1.223 40 D CA 1.760 55.782 54.000 0.036 0.000 1.655 40 D CB -1.360 39.450 40.800 0.017 0.000 1.402 40 D HN 0.229 8.534 8.370 0.028 0.081 0.631 41 E N -0.444 119.769 120.200 0.021 0.000 2.392 41 E HA 0.152 4.509 4.350 0.011 0.000 0.259 41 E C -0.017 176.602 176.600 0.032 0.000 1.108 41 E CA -0.746 55.664 56.400 0.017 0.000 0.916 41 E CB -0.037 29.667 29.700 0.006 0.000 0.989 41 E HN -0.492 7.753 8.360 0.012 0.122 0.432 42 P HA 0.119 4.561 4.420 0.036 0.000 0.249 42 P C -1.941 175.376 177.300 0.028 0.000 1.544 42 P CA -0.655 62.457 63.100 0.020 0.000 0.932 42 P CB -0.313 31.381 31.700 -0.010 0.000 1.524 43 D N -1.480 118.956 120.400 0.060 0.000 2.926 43 D HA 0.074 4.984 4.640 0.220 -0.137 0.234 43 D C -1.831 174.578 176.300 0.182 0.000 1.434 43 D CA 0.906 54.974 54.000 0.114 0.000 0.951 43 D CB 0.899 41.631 40.800 -0.114 0.000 1.500 43 D HN -0.509 7.793 8.370 0.068 0.109 0.558 44 E N 0.057 120.376 120.200 0.199 0.000 2.331 44 E HA 0.220 4.547 4.350 -0.038 0.000 0.275 44 E C -0.928 175.800 176.600 0.214 0.000 0.895 44 E CA -1.775 54.676 56.400 0.085 0.000 0.753 44 E CB 3.510 33.210 29.700 0.001 0.000 1.216 44 E HN -0.002 8.497 8.360 0.232 0.000 0.434 45 F N 0.947 120.881 119.950 -0.028 0.000 2.467 45 F HA 0.271 4.979 4.527 -0.080 -0.229 0.362 45 F C 1.278 177.006 175.800 -0.119 0.000 1.090 45 F CA -2.608 55.322 58.000 -0.116 0.000 1.202 45 F CB 0.065 38.901 39.000 -0.273 0.000 1.113 45 F HN 0.287 8.388 8.300 -0.331 0.000 0.541 46 L N 4.166 125.448 121.223 0.098 0.000 2.395 46 L HA 0.150 4.586 4.340 -0.036 -0.117 0.269 46 L C -0.192 176.673 176.870 -0.008 0.000 1.133 46 L CA 0.201 55.055 54.840 0.023 0.000 0.812 46 L CB 0.666 42.779 42.059 0.090 0.000 1.125 46 L HN 0.399 8.696 8.230 0.113 0.000 0.452 47 Q N -0.666 119.115 119.800 -0.031 0.000 2.421 47 Q HA 0.715 5.214 4.340 -0.030 -0.177 0.280 47 Q C -0.623 175.388 176.000 0.018 0.000 1.085 47 Q CA -1.946 53.843 55.803 -0.023 0.000 0.807 47 Q CB 4.877 33.592 28.738 -0.039 0.000 1.405 47 Q HN 0.827 9.053 8.270 -0.074 0.000 0.419 48 V N 3.802 123.732 119.914 0.027 0.000 2.425 48 V HA -0.319 4.004 4.120 0.156 -0.109 0.276 48 V C 0.068 176.192 176.094 0.050 0.000 1.017 48 V CA 2.264 64.605 62.300 0.068 0.000 1.062 48 V CB -0.623 31.197 31.823 -0.006 0.000 0.997 48 V HN 0.805 8.887 8.190 -0.007 0.104 0.476 49 K N 10.237 130.674 120.400 0.061 0.000 2.062 49 K HA -0.195 4.132 4.320 0.012 0.000 0.205 49 K C -0.569 176.056 176.600 0.041 0.000 1.051 49 K CA 1.743 58.050 56.287 0.033 0.000 0.941 49 K CB 0.612 33.130 32.500 0.030 0.000 0.719 49 K HN 0.636 8.834 8.250 0.099 0.111 0.440 50 S N -6.596 109.145 115.700 0.067 0.000 2.570 50 S HA 0.233 4.732 4.470 0.048 0.000 0.270 50 S C -1.989 172.676 174.600 0.109 0.000 1.149 50 S CA -0.939 57.300 58.200 0.065 0.000 0.837 50 S CB 3.249 66.477 63.200 0.047 0.000 1.124 50 S HN -0.651 7.718 8.310 0.099 0.000 0.465 51 V N 2.030 121.996 119.914 0.087 0.000 2.567 51 V HA 0.016 4.255 4.120 0.199 0.000 0.289 51 V C -0.108 176.041 176.094 0.091 0.000 1.049 51 V CA -0.645 61.723 62.300 0.114 0.000 0.969 51 V CB 1.139 32.999 31.823 0.062 0.000 0.995 51 V HN -0.046 8.179 8.190 0.058 0.000 0.471 52 I N 7.215 127.848 120.570 0.106 0.000 2.452 52 I HA 0.154 4.353 4.170 0.048 0.000 0.287 52 I C -0.872 175.279 176.117 0.057 0.000 1.079 52 I CA -3.415 57.925 61.300 0.066 0.000 1.387 52 I CB -0.450 37.586 38.000 0.059 0.000 1.404 52 I HN 0.619 8.811 8.210 0.154 0.111 0.522 53 P HA -0.014 4.426 4.420 0.033 0.000 0.269 53 P C -0.853 176.466 177.300 0.031 0.000 1.209 53 P CA 0.452 63.571 63.100 0.032 0.000 0.776 53 P CB 0.579 32.293 31.700 0.023 0.000 0.876 54 D N -0.463 119.955 120.400 0.030 0.000 2.978 54 D HA -0.265 4.390 4.640 0.025 0.000 0.205 54 D C -0.324 175.997 176.300 0.034 0.000 1.093 54 D CA 1.148 55.164 54.000 0.027 0.000 1.006 54 D CB -0.121 40.691 40.800 0.020 0.000 1.116 54 D HN 0.334 8.721 8.370 0.029 0.000 0.419 55 G N -1.991 106.838 108.800 0.047 0.000 2.537 55 G HA2 0.238 4.228 3.960 0.049 0.000 0.273 55 G HA3 0.238 4.244 3.960 0.076 0.000 0.273 55 G C -1.098 173.850 174.900 0.080 0.000 1.189 55 G CA -1.492 43.646 45.100 0.063 0.000 0.881 55 G HN -0.674 7.541 8.290 0.050 0.105 0.535 56 P HA -0.222 4.245 4.420 0.078 0.000 0.220 56 P C 0.920 178.294 177.300 0.123 0.000 1.148 56 P CA 1.910 65.073 63.100 0.105 0.000 0.803 56 P CB 0.033 31.806 31.700 0.122 0.000 0.782 57 A N -2.183 120.738 122.820 0.168 0.000 1.902 57 A HA -0.299 4.091 4.320 0.118 0.000 0.217 57 A C 1.598 179.221 177.584 0.065 0.000 1.181 57 A CA 2.764 54.885 52.037 0.140 0.000 0.623 57 A CB -1.014 18.131 19.000 0.243 0.000 0.818 57 A HN 0.183 8.414 8.150 0.195 0.036 0.443 58 A N -1.638 121.224 122.820 0.069 0.000 1.898 58 A HA -0.246 4.090 4.320 0.027 0.000 0.216 58 A C 2.804 180.409 177.584 0.035 0.000 1.181 58 A CA 2.330 54.392 52.037 0.042 0.000 0.620 58 A CB -0.425 18.601 19.000 0.044 0.000 0.819 58 A HN -0.512 7.693 8.150 0.092 0.000 0.442 59 Q N -1.835 117.991 119.800 0.044 0.000 2.369 59 Q HA -0.249 4.108 4.340 0.029 0.000 0.206 59 Q C 1.268 177.288 176.000 0.033 0.000 0.963 59 Q CA 2.289 58.114 55.803 0.036 0.000 0.894 59 Q CB 0.037 28.798 28.738 0.040 0.000 0.965 59 Q HN -0.059 8.186 8.270 0.056 0.059 0.475 60 D N -2.802 117.620 120.400 0.037 0.000 2.349 60 D HA -0.009 4.648 4.640 0.028 0.000 0.224 60 D C 0.342 176.650 176.300 0.013 0.000 1.029 60 D CA -0.488 53.529 54.000 0.028 0.000 0.879 60 D CB 0.141 40.962 40.800 0.034 0.000 0.906 60 D HN -0.490 7.777 8.370 0.046 0.130 0.528 61 G N -1.251 107.555 108.800 0.010 0.000 2.328 61 G HA2 -0.377 3.661 3.960 0.004 0.000 0.256 61 G HA3 -0.377 3.584 3.960 0.002 0.000 0.256 61 G C 0.302 175.195 174.900 -0.012 0.000 1.014 61 G CA 1.321 46.422 45.100 0.002 0.000 0.620 61 G HN -0.201 7.900 8.290 0.017 0.198 0.530 62 K N -1.182 119.204 120.400 -0.022 0.000 2.166 62 K HA -0.114 4.187 4.320 -0.032 0.000 0.201 62 K C -0.242 176.314 176.600 -0.074 0.000 1.052 62 K CA 1.132 57.394 56.287 -0.041 0.000 0.969 62 K CB 0.378 32.855 32.500 -0.038 0.000 0.761 62 K HN -0.805 7.298 8.250 -0.013 0.139 0.459 63 M N 0.894 120.433 119.600 -0.101 0.000 2.246 63 M HA -0.168 4.181 4.480 -0.218 0.000 0.350 63 M C -1.368 174.873 176.300 -0.097 0.000 1.406 63 M CA 0.719 55.919 55.300 -0.167 0.000 1.089 63 M CB 0.540 32.999 32.600 -0.236 0.000 1.782 63 M HN -0.895 7.352 8.290 -0.072 0.000 0.457 64 E N 5.291 125.434 120.200 -0.095 0.000 2.378 64 E HA 0.376 4.707 4.350 -0.032 0.000 0.265 64 E C -0.937 175.637 176.600 -0.043 0.000 0.932 64 E CA -1.715 54.655 56.400 -0.050 0.000 0.795 64 E CB 3.859 33.537 29.700 -0.036 0.000 1.296 64 E HN 0.107 8.647 8.360 -0.127 -0.257 0.438 65 T N 1.204 115.750 114.554 -0.013 0.000 2.882 65 T HA -0.160 4.192 4.350 0.002 0.000 0.287 65 T C 0.442 175.146 174.700 0.006 0.000 0.992 65 T CA 1.192 63.294 62.100 0.002 0.000 1.076 65 T CB 0.373 69.251 68.868 0.016 0.000 0.961 65 T HN 0.161 8.397 8.240 -0.006 0.000 0.490 66 G N 6.823 115.629 108.800 0.010 0.000 2.241 66 G HA2 -0.399 3.574 3.960 0.021 0.000 0.244 66 G HA3 -0.399 3.583 3.960 0.037 0.000 0.244 66 G C -0.414 174.496 174.900 0.016 0.000 0.998 66 G CA -0.162 44.951 45.100 0.023 0.000 0.621 66 G HN 0.674 8.970 8.290 0.010 0.000 0.519 67 D N 2.055 122.448 120.400 -0.012 0.000 2.488 67 D HA -0.180 4.454 4.640 -0.011 0.000 0.238 67 D C -0.414 175.849 176.300 -0.061 0.000 1.138 67 D CA 1.659 55.636 54.000 -0.037 0.000 0.873 67 D CB 0.408 41.158 40.800 -0.084 0.000 1.183 67 D HN -0.709 7.554 8.370 -0.021 0.095 0.458 68 V N 4.066 123.922 119.914 -0.097 0.000 2.406 68 V HA 0.157 4.369 4.120 -0.128 -0.169 0.272 68 V C -0.015 175.988 176.094 -0.151 0.000 1.043 68 V CA -0.029 62.174 62.300 -0.163 0.000 0.915 68 V CB 0.787 32.412 31.823 -0.330 0.000 0.988 68 V HN -0.412 7.730 8.190 -0.081 0.000 0.466 69 I N 8.444 128.963 120.570 -0.085 0.000 2.505 69 I HA -0.251 3.893 4.170 -0.042 0.000 0.287 69 I C 0.161 176.202 176.117 -0.128 0.000 1.104 69 I CA 1.256 62.529 61.300 -0.046 0.000 1.387 69 I CB -1.186 36.856 38.000 0.071 0.000 1.404 69 I HN 0.385 8.452 8.210 -0.054 0.111 0.528 70 V N 7.567 127.398 119.914 -0.140 0.000 2.490 70 V HA -0.040 3.860 4.120 -0.366 0.000 0.238 70 V C -0.340 175.536 176.094 -0.364 0.000 1.056 70 V CA 2.442 64.574 62.300 -0.279 0.000 1.075 70 V CB 0.982 32.727 31.823 -0.130 0.000 0.746 70 V HN 0.495 8.643 8.190 -0.070 0.000 0.479 71 Y N -5.450 114.832 120.300 -0.029 0.000 2.545 71 Y HA 0.644 5.289 4.550 -0.068 -0.136 0.348 71 Y C -1.440 174.423 175.900 -0.062 0.000 1.002 71 Y CA -1.624 56.449 58.100 -0.046 0.000 1.039 71 Y CB 4.119 42.564 38.460 -0.025 0.000 1.271 71 Y HN -0.685 7.693 8.280 0.162 0.000 0.467 72 I N -0.448 120.163 120.570 0.067 0.000 2.499 72 I HA 0.303 4.563 4.170 -0.033 -0.110 0.288 72 I C -0.274 175.822 176.117 -0.034 0.000 1.048 72 I CA -0.745 60.523 61.300 -0.053 0.000 1.062 72 I CB 2.446 40.302 38.000 -0.240 0.000 1.238 72 I HN 0.407 8.671 8.210 0.090 0.000 0.426 73 N N 7.155 125.838 118.700 -0.029 0.000 3.662 73 N HA -0.379 4.517 4.740 -0.003 -0.158 0.214 73 N C -0.417 175.085 175.510 -0.013 0.000 0.173 73 N CA 3.366 56.408 53.050 -0.013 0.000 3.089 73 N CB -0.298 38.181 38.487 -0.013 0.000 1.212 73 N HN 0.882 9.139 8.380 -0.026 0.107 0.333 74 E N -0.256 119.937 120.200 -0.011 0.000 3.957 74 E HA 0.126 4.446 4.350 -0.051 0.000 0.172 74 E C -1.667 174.938 176.600 0.008 0.000 1.032 74 E CA -0.418 55.968 56.400 -0.024 0.000 1.491 74 E CB 1.550 31.230 29.700 -0.034 0.000 1.151 74 E HN -0.144 8.173 8.360 -0.008 0.038 0.410 75 V N 1.686 121.628 119.914 0.046 0.000 2.588 75 V HA 0.297 4.440 4.120 0.038 0.000 0.304 75 V C -1.046 175.119 176.094 0.118 0.000 1.042 75 V CA -2.164 60.161 62.300 0.042 0.000 0.877 75 V CB 3.027 34.838 31.823 -0.020 0.000 0.996 75 V HN 0.350 8.451 8.190 0.047 0.117 0.425 76 C N 6.134 125.498 119.300 0.108 0.000 2.619 76 C HA -0.027 4.366 4.460 -0.111 0.000 0.389 76 C C 0.803 175.619 174.990 -0.291 0.000 1.314 76 C CA -0.816 58.173 59.018 -0.049 0.000 1.678 76 C CB -0.919 26.818 27.740 -0.005 0.000 2.398 76 C HN 0.617 8.895 8.230 0.079 0.000 0.582 77 V N 2.384 122.124 119.914 -0.291 0.000 3.346 77 V HA 0.386 4.217 4.120 -0.482 0.000 0.309 77 V C 0.393 176.428 176.094 -0.098 0.000 1.457 77 V CA -0.829 61.321 62.300 -0.249 0.000 1.069 77 V CB 0.968 32.718 31.823 -0.121 0.000 0.944 77 V HN 0.053 8.059 8.190 -0.307 0.000 0.449 78 L N 0.976 122.096 121.223 -0.171 0.000 2.353 78 L HA 0.107 4.508 4.340 -0.118 -0.131 0.220 78 L C 0.006 176.941 176.870 0.108 0.000 1.133 78 L CA 2.221 56.977 54.840 -0.140 0.000 0.798 78 L CB -0.664 41.166 42.059 -0.382 0.000 0.922 78 L HN -0.779 7.274 8.230 -0.296 0.000 0.445 79 G N -5.923 103.030 108.800 0.255 0.000 3.228 79 G HA2 0.011 4.271 3.960 0.500 0.000 0.245 79 G HA3 0.011 4.424 3.960 0.503 -0.151 0.245 79 G C -0.529 174.552 174.900 0.302 0.000 1.051 79 G CA -1.042 44.306 45.100 0.412 0.000 0.809 79 G HN -0.119 8.223 8.290 0.156 0.042 0.531 80 H N 1.354 120.489 119.070 0.109 0.000 2.745 80 H HA -0.059 4.533 4.556 0.060 0.000 0.373 80 H C -0.637 174.748 175.328 0.096 0.000 1.226 80 H CA -0.512 55.582 56.048 0.077 0.000 1.435 80 H CB 1.442 31.235 29.762 0.052 0.000 1.461 80 H HN 0.013 8.318 8.280 0.264 0.133 0.616 81 T N -4.195 110.409 114.554 0.083 0.000 2.919 81 T HA -0.102 4.311 4.350 0.106 0.000 0.302 81 T C 1.314 176.116 174.700 0.169 0.000 1.031 81 T CA 0.739 62.889 62.100 0.084 0.000 1.127 81 T CB 1.568 70.433 68.868 -0.004 0.000 0.952 81 T HN -0.063 8.120 8.240 -0.096 0.000 0.540 82 H N 7.245 126.358 119.070 0.072 0.000 2.489 82 H HA -0.413 4.216 4.556 0.123 0.000 0.293 82 H C 1.278 176.650 175.328 0.074 0.000 1.066 82 H CA 3.257 59.358 56.048 0.089 0.000 1.305 82 H CB 0.183 29.991 29.762 0.076 0.000 1.386 82 H HN 0.703 9.132 8.280 0.248 0.000 0.551 83 A N -1.025 121.825 122.820 0.051 0.000 1.865 83 A HA -0.381 3.908 4.320 -0.051 0.000 0.217 83 A C 1.743 179.317 177.584 -0.017 0.000 1.191 83 A CA 3.073 55.100 52.037 -0.016 0.000 0.623 83 A CB -0.889 18.106 19.000 -0.009 0.000 0.826 83 A HN 0.084 8.272 8.150 0.093 0.018 0.444 84 D N -0.970 119.425 120.400 -0.008 0.000 2.097 84 D HA -0.218 4.411 4.640 -0.017 0.000 0.197 84 D C 2.215 178.546 176.300 0.051 0.000 0.984 84 D CA 3.103 57.100 54.000 -0.005 0.000 0.826 84 D CB 0.276 41.018 40.800 -0.098 0.000 0.973 84 D HN -0.656 7.632 8.370 -0.009 0.076 0.460 85 V N 0.674 120.650 119.914 0.102 0.000 2.343 85 V HA -0.500 3.626 4.120 0.010 0.000 0.247 85 V C 2.030 178.212 176.094 0.147 0.000 1.051 85 V CA 4.134 66.498 62.300 0.107 0.000 1.036 85 V CB 0.200 32.162 31.823 0.232 0.000 0.654 85 V HN 0.091 8.360 8.190 0.132 0.000 0.451 86 V N -1.470 118.494 119.914 0.084 0.000 2.407 86 V HA -0.510 3.794 4.120 0.306 0.000 0.248 86 V C 1.282 177.438 176.094 0.104 0.000 1.055 86 V CA 5.013 67.363 62.300 0.085 0.000 1.049 86 V CB -0.337 31.375 31.823 -0.186 0.000 0.662 86 V HN 0.125 8.191 8.190 -0.024 0.110 0.455 87 K N 0.007 120.433 120.400 0.044 0.000 2.097 87 K HA -0.205 4.141 4.320 0.043 0.000 0.206 87 K C 1.968 178.599 176.600 0.053 0.000 1.049 87 K CA 2.561 58.873 56.287 0.040 0.000 0.933 87 K CB -0.940 31.569 32.500 0.015 0.000 0.717 87 K HN -0.814 7.326 8.250 0.022 0.124 0.442 88 L N 0.013 121.247 121.223 0.019 0.000 2.027 88 L HA -0.263 4.069 4.340 -0.013 0.000 0.206 88 L C 2.900 179.760 176.870 -0.016 0.000 1.074 88 L CA 3.056 57.865 54.840 -0.051 0.000 0.745 88 L CB -0.212 41.744 42.059 -0.172 0.000 0.898 88 L HN 0.148 8.282 8.230 0.017 0.106 0.433 89 F N -1.099 118.911 119.950 0.100 0.000 2.134 89 F HA -0.367 4.315 4.527 0.259 0.000 0.299 89 F C 2.722 178.630 175.800 0.180 0.000 1.097 89 F CA 4.095 62.207 58.000 0.187 0.000 1.264 89 F CB -0.795 38.288 39.000 0.139 0.000 1.001 89 F HN 0.022 8.387 8.300 0.107 0.000 0.479 90 Q N -2.746 117.209 119.800 0.259 0.000 2.224 90 Q HA -0.302 4.105 4.340 0.111 0.000 0.203 90 Q C 1.330 177.388 176.000 0.097 0.000 0.970 90 Q CA 2.460 58.342 55.803 0.131 0.000 0.865 90 Q CB 0.104 28.886 28.738 0.073 0.000 0.922 90 Q HN -0.168 8.246 8.270 0.240 0.000 0.445 91 S N -2.429 113.331 115.700 0.099 0.000 2.474 91 S HA -0.184 4.316 4.470 0.049 0.000 0.235 91 S C 0.032 174.680 174.600 0.080 0.000 0.997 91 S CA 2.089 60.331 58.200 0.069 0.000 0.949 91 S CB 0.281 63.512 63.200 0.051 0.000 0.766 91 S HN -0.154 8.118 8.310 0.105 0.101 0.517 92 V N 5.111 125.103 119.914 0.130 0.000 2.427 92 V HA 0.315 4.503 4.120 0.112 0.000 0.268 92 V C -1.959 174.165 176.094 0.049 0.000 1.046 92 V CA -2.165 60.217 62.300 0.136 0.000 0.970 92 V CB -0.316 31.693 31.823 0.310 0.000 1.001 92 V HN -0.798 7.453 8.190 0.181 0.048 0.476 93 P HA 0.153 4.555 4.420 -0.029 0.000 0.277 93 P C -0.497 176.772 177.300 -0.051 0.000 1.271 93 P CA -1.228 61.861 63.100 -0.017 0.000 0.795 93 P CB 0.835 32.532 31.700 -0.004 0.000 1.101 94 I N -2.102 118.426 120.570 -0.070 0.000 2.710 94 I HA -0.662 3.531 4.170 -0.137 -0.106 0.286 94 I C 1.614 177.703 176.117 -0.047 0.000 1.181 94 I CA 2.102 63.350 61.300 -0.086 0.000 1.430 94 I CB -0.365 37.589 38.000 -0.078 0.000 1.367 94 I HN 0.015 8.191 8.210 -0.057 0.000 0.577 95 G N 5.592 114.366 108.800 -0.044 0.000 2.176 95 G HA2 -0.416 3.539 3.960 -0.009 0.000 0.253 95 G HA3 -0.416 3.539 3.960 -0.008 0.000 0.253 95 G C -0.860 174.049 174.900 0.014 0.000 0.979 95 G CA -0.043 45.051 45.100 -0.011 0.000 0.641 95 G HN 0.978 9.118 8.290 -0.070 0.108 0.530 96 Q N -0.836 118.978 119.800 0.023 0.000 2.194 96 Q HA 0.383 4.757 4.340 0.057 0.000 0.245 96 Q C -1.713 174.359 176.000 0.120 0.000 0.993 96 Q CA -1.919 53.922 55.803 0.064 0.000 0.930 96 Q CB 2.363 31.142 28.738 0.068 0.000 1.238 96 Q HN -0.617 7.598 8.270 -0.002 0.054 0.486 97 S N -1.310 114.480 115.700 0.150 0.000 2.599 97 S HA 0.901 5.714 4.470 0.329 -0.146 0.287 97 S C -0.795 173.926 174.600 0.203 0.000 1.105 97 S CA -1.530 56.800 58.200 0.216 0.000 0.899 97 S CB 3.003 66.295 63.200 0.152 0.000 1.100 97 S HN 0.075 8.455 8.310 0.117 0.000 0.482 98 V N -5.364 114.680 119.914 0.217 0.000 3.040 98 V HA 0.427 4.778 4.120 0.094 -0.175 0.312 98 V C -1.486 174.649 176.094 0.068 0.000 1.115 98 V CA -3.030 59.340 62.300 0.118 0.000 0.998 98 V CB 2.470 34.354 31.823 0.101 0.000 1.042 98 V HN -0.212 8.142 8.190 0.274 0.000 0.433 99 N N 0.615 119.336 118.700 0.034 0.000 2.483 99 N HA 0.416 5.321 4.740 0.025 -0.150 0.269 99 N C -1.243 174.273 175.510 0.009 0.000 1.209 99 N CA -0.185 52.876 53.050 0.019 0.000 0.969 99 N CB 2.238 40.727 38.487 0.004 0.000 1.173 99 N HN -0.248 8.382 8.380 0.026 -0.235 0.475 100 L N -0.516 120.713 121.223 0.010 0.000 2.472 100 L HA 0.401 4.907 4.340 0.034 -0.145 0.260 100 L C -1.794 175.093 176.870 0.029 0.000 0.963 100 L CA -0.649 54.202 54.840 0.018 0.000 0.829 100 L CB 4.427 46.482 42.059 -0.007 0.000 1.348 100 L HN -0.202 8.032 8.230 0.007 0.000 0.408 101 V N 1.573 121.535 119.914 0.080 0.000 2.407 101 V HA 0.551 4.894 4.120 0.079 -0.176 0.291 101 V C -1.227 174.896 176.094 0.050 0.000 1.018 101 V CA -0.718 61.655 62.300 0.121 0.000 0.842 101 V CB 1.148 33.152 31.823 0.302 0.000 0.996 101 V HN 0.219 8.473 8.190 0.106 0.000 0.426 102 L N 4.529 125.722 121.223 -0.049 0.000 2.331 102 L HA 1.042 5.467 4.340 -0.155 -0.178 0.268 102 L C -1.123 175.536 176.870 -0.353 0.000 1.015 102 L CA -2.568 52.177 54.840 -0.159 0.000 0.807 102 L CB 3.486 45.459 42.059 -0.143 0.000 1.293 102 L HN 0.854 9.065 8.230 -0.032 0.000 0.451 103 C N -0.625 118.413 119.300 -0.436 0.000 2.507 103 C HA 0.663 4.781 4.460 -0.866 -0.177 0.319 103 C C -2.062 172.801 174.990 -0.211 0.000 1.208 103 C CA -2.402 56.248 59.018 -0.615 0.000 1.619 103 C CB 3.083 30.358 27.740 -0.776 0.000 2.230 103 C HN 0.244 8.300 8.230 -0.289 0.000 0.492 104 R N 5.367 125.771 120.500 -0.161 0.000 2.561 104 R HA 0.358 4.680 4.340 -0.030 0.000 0.297 104 R C -0.606 175.658 176.300 -0.059 0.000 0.969 104 R CA -0.929 55.132 56.100 -0.066 0.000 0.879 104 R CB 2.466 32.728 30.300 -0.064 0.000 1.178 104 R HN 0.437 8.568 8.270 -0.232 0.000 0.445 105 G N 5.431 114.203 108.800 -0.047 0.000 2.480 105 G HA2 -0.294 3.620 3.960 -0.077 0.000 0.193 105 G HA3 -0.294 3.572 3.960 -0.156 0.000 0.193 105 G C -0.540 174.268 174.900 -0.152 0.000 1.004 105 G CA -0.422 44.613 45.100 -0.108 0.000 0.696 105 G HN 0.510 8.796 8.290 -0.007 0.000 0.478 106 Y N 3.237 123.518 120.300 -0.032 0.000 2.425 106 Y HA 0.053 4.606 4.550 0.005 0.000 0.331 106 Y C -0.943 174.952 175.900 -0.007 0.000 1.157 106 Y CA -2.583 55.512 58.100 -0.010 0.000 1.372 106 Y CB -0.076 38.380 38.460 -0.006 0.000 1.253 106 Y HN -0.378 7.898 8.280 0.097 0.061 0.536 107 P HA 0.069 4.533 4.420 0.073 0.000 0.279 107 P C -1.244 176.125 177.300 0.115 0.000 1.282 107 P CA -0.790 62.374 63.100 0.108 0.000 0.788 107 P CB 0.930 32.681 31.700 0.084 0.000 1.139 108 L N -1.195 120.074 121.223 0.077 0.000 2.492 108 L HA -0.002 4.367 4.340 0.048 0.000 0.280 108 L C -0.820 176.096 176.870 0.077 0.000 1.240 108 L CA -0.528 54.349 54.840 0.062 0.000 0.831 108 L CB -0.658 41.430 42.059 0.048 0.000 1.100 108 L HN -0.015 8.255 8.230 0.067 0.000 0.505 109 P HA -0.012 4.463 4.420 0.092 0.000 0.271 109 P C -1.737 175.620 177.300 0.096 0.000 1.216 109 P CA -0.454 62.682 63.100 0.060 0.000 0.776 109 P CB 0.475 32.172 31.700 -0.005 0.000 0.881 110 F N 1.460 121.410 119.950 0.000 0.000 2.578 110 F HA -0.104 4.423 4.527 0.000 0.000 0.376 110 F C -1.046 174.749 175.800 -0.008 0.000 1.085 110 F CA 0.372 58.370 58.000 -0.002 0.000 1.260 110 F CB 0.647 39.646 39.000 -0.002 0.000 1.095 110 F HN -0.046 8.414 8.300 0.267 0.000 0.573 111 D N 8.376 128.368 120.400 -0.680 0.000 2.347 111 D HA 0.259 4.621 4.640 -0.464 0.000 0.235 111 D C -1.702 173.930 176.300 -1.113 0.000 1.149 111 D CA -2.549 51.062 54.000 -0.648 0.000 0.850 111 D CB 1.740 42.350 40.800 -0.317 0.000 1.061 111 D HN 0.111 8.195 8.370 -0.477 0.000 0.487 112 P HA 0.030 3.911 4.420 -0.899 0.000 0.225 112 P C 0.135 177.275 177.300 -0.267 0.000 1.156 112 P CA 0.665 63.382 63.100 -0.638 0.000 0.787 112 P CB 0.466 32.029 31.700 -0.229 0.000 0.802 113 E N -0.141 119.925 120.200 -0.224 0.000 2.006 113 E HA -0.196 4.106 4.350 -0.080 0.000 0.192 113 E C -0.660 175.883 176.600 -0.096 0.000 0.993 113 E CA 1.726 58.055 56.400 -0.119 0.000 0.808 113 E CB 0.213 29.853 29.700 -0.101 0.000 0.764 113 E HN 0.099 8.281 8.360 -0.261 0.021 0.449 114 D N -3.448 116.882 120.400 -0.117 0.000 2.452 114 D HA 0.135 4.749 4.640 -0.044 0.000 0.226 114 D C -1.956 174.293 176.300 -0.085 0.000 1.366 114 D CA -1.237 52.721 54.000 -0.071 0.000 0.986 114 D CB 1.021 41.797 40.800 -0.039 0.000 1.420 114 D HN -0.420 7.855 8.370 -0.159 0.000 0.583 115 P HA 0.155 4.534 4.420 -0.069 0.000 0.245 115 P C -1.036 176.276 177.300 0.020 0.000 1.203 115 P CA -0.001 63.084 63.100 -0.025 0.000 0.792 115 P CB 1.072 32.818 31.700 0.078 0.000 0.997 116 A N -1.585 121.247 122.820 0.020 0.000 0.602 116 A HA -0.072 4.257 4.320 0.014 0.000 0.182 116 A C -2.253 175.348 177.584 0.028 0.000 0.687 116 A CA 0.182 52.234 52.037 0.024 0.000 0.539 116 A CB -0.991 18.029 19.000 0.033 0.000 0.497 116 A HN -0.022 8.384 8.150 0.011 -0.250 0.360 117 N N 1.188 119.899 118.700 0.018 0.000 2.701 117 N HA 0.521 5.274 4.740 0.023 0.000 0.290 117 N C -1.527 173.991 175.510 0.012 0.000 1.338 117 N CA -0.354 52.706 53.050 0.018 0.000 0.799 117 N CB 2.407 40.904 38.487 0.016 0.000 1.491 117 N HN 0.516 8.922 8.380 0.011 -0.019 0.540 118 S N -1.563 114.144 115.700 0.011 0.000 2.587 118 S HA 0.257 4.731 4.470 0.007 0.000 0.269 118 S C -0.571 174.033 174.600 0.008 0.000 1.154 118 S CA -0.675 57.530 58.200 0.008 0.000 0.824 118 S CB 1.556 64.760 63.200 0.008 0.000 1.118 118 S HN -0.012 8.306 8.310 0.013 0.000 0.462 119 G N 0.971 109.774 108.800 0.006 0.000 2.531 119 G HA2 0.342 4.305 3.960 0.006 0.000 0.253 119 G HA3 0.342 4.304 3.960 0.005 0.000 0.253 119 G C -1.208 173.695 174.900 0.005 0.000 1.439 119 G CA -0.762 44.341 45.100 0.006 0.000 1.056 119 G HN 0.016 8.309 8.290 0.005 0.000 0.555 120 P HA 0.023 4.446 4.420 0.005 0.000 0.220 120 P C -1.303 175.999 177.300 0.004 0.000 1.806 120 P CA -0.494 62.609 63.100 0.004 0.000 0.976 120 P CB -1.550 30.152 31.700 0.004 0.000 1.952 121 S N 2.713 118.416 115.700 0.004 0.000 2.537 121 S HA -0.096 4.376 4.470 0.003 0.000 0.286 121 S C 0.175 174.778 174.600 0.004 0.000 1.299 121 S CA 0.900 59.102 58.200 0.004 0.000 1.067 121 S CB 0.855 64.058 63.200 0.004 0.000 0.864 121 S HN -0.095 8.138 8.310 0.005 0.080 0.494 122 S N 4.877 120.579 115.700 0.003 0.000 2.600 122 S HA 0.191 4.663 4.470 0.003 0.000 0.265 122 S C 0.049 174.651 174.600 0.003 0.000 1.325 122 S CA -0.139 58.063 58.200 0.003 0.000 1.002 122 S CB 0.655 63.857 63.200 0.003 0.000 0.921 122 S HN 0.285 8.597 8.310 0.003 0.000 0.554 123 G N 0.000 108.802 108.800 0.003 0.000 5.446 123 G HA2 0.000 nan 3.960 nan 0.000 0.244 123 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 123 G CA 0.000 45.102 45.100 0.003 0.000 0.502 123 G HN 0.000 8.292 8.290 0.003 0.000 0.925