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 2e7c_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTLA QPVTIREIAE PPKIRLPRHL RQTYIRKVGE QLNLVVPFQG DATA SEQUENCE KPRPQVVWTK GGAPLDTSRV HVRTSDFDTV FFVRQAARSD SGEYELSVQI DATA SEQUENCE ENMKDTATIR IRVVEKAG 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.820 116.520 115.700 -0.000 0.000 2.750 2 S HA 0.353 4.823 4.470 -0.000 0.000 0.276 2 S C -0.722 173.878 174.600 -0.000 0.000 1.165 2 S CA 0.136 58.336 58.200 -0.000 0.000 1.047 2 S CB 0.370 63.569 63.200 -0.000 0.000 1.056 2 S HN -0.011 8.299 8.310 -0.000 0.000 0.481 3 S N 5.484 121.184 115.700 -0.000 0.000 2.722 3 S HA 0.247 4.717 4.470 -0.000 0.000 0.292 3 S C -0.098 174.502 174.600 -0.000 0.000 1.135 3 S CA -0.687 57.513 58.200 -0.000 0.000 1.003 3 S CB 1.181 64.380 63.200 -0.000 0.000 1.067 3 S HN 0.191 8.500 8.310 -0.000 0.000 0.546 4 G N 0.138 108.938 108.800 -0.000 0.000 2.513 4 G HA2 0.239 4.198 3.960 -0.001 0.000 0.317 4 G HA3 0.239 4.198 3.960 -0.001 0.000 0.317 4 G C -1.588 173.312 174.900 -0.001 0.000 1.277 4 G CA -0.174 44.925 45.100 -0.001 0.000 0.955 4 G HN 0.201 8.491 8.290 -0.000 0.000 0.484 5 S N 0.782 116.482 115.700 -0.001 0.000 2.580 5 S HA 0.109 4.578 4.470 -0.001 0.000 0.281 5 S C -1.207 173.393 174.600 -0.001 0.000 1.129 5 S CA -0.342 57.858 58.200 -0.001 0.000 0.862 5 S CB 1.341 64.541 63.200 -0.001 0.000 1.090 5 S HN 0.070 8.379 8.310 -0.001 0.000 0.451 6 S N 0.471 116.171 115.700 -0.001 0.000 2.664 6 S HA 0.863 5.332 4.470 -0.001 0.000 0.304 6 S C -0.999 173.600 174.600 -0.001 0.000 1.099 6 S CA -0.730 57.469 58.200 -0.001 0.000 1.003 6 S CB 1.850 65.049 63.200 -0.001 0.000 1.092 6 S HN 0.748 9.058 8.310 -0.001 0.000 0.525 7 G N 1.170 109.970 108.800 -0.001 0.000 2.358 7 G HA2 0.161 4.120 3.960 -0.001 0.000 0.303 7 G HA3 0.161 4.120 3.960 -0.001 0.000 0.303 7 G C -2.309 172.590 174.900 -0.001 0.000 1.537 7 G CA -0.552 44.547 45.100 -0.001 0.000 0.928 7 G HN 0.483 8.773 8.290 -0.001 0.000 0.656 8 T N -0.164 114.390 114.554 -0.001 0.000 2.843 8 T HA 0.272 4.621 4.350 -0.001 0.000 0.302 8 T C -1.250 173.449 174.700 -0.001 0.000 1.232 8 T CA -0.647 61.452 62.100 -0.001 0.000 1.009 8 T CB 1.212 70.079 68.868 -0.001 0.000 1.254 8 T HN -0.212 8.027 8.240 -0.001 0.000 0.504 9 L N 3.019 124.241 121.223 -0.001 0.000 2.287 9 L HA 0.376 4.715 4.340 -0.001 0.000 0.287 9 L C -1.360 175.509 176.870 -0.001 0.000 1.022 9 L CA -0.175 54.664 54.840 -0.001 0.000 0.814 9 L CB 0.747 42.806 42.059 -0.001 0.000 1.217 9 L HN 0.263 8.492 8.230 -0.001 0.000 0.420 10 A N 4.080 126.899 122.820 -0.002 0.000 2.534 10 A HA 0.079 4.398 4.320 -0.002 0.000 0.300 10 A C -2.019 175.564 177.584 -0.002 0.000 1.054 10 A CA -0.764 51.272 52.037 -0.002 0.000 0.858 10 A CB 1.286 20.285 19.000 -0.002 0.000 1.333 10 A HN 0.146 8.295 8.150 -0.001 0.000 0.391 11 Q N 3.100 122.899 119.800 -0.002 0.000 2.326 11 Q HA 0.013 4.352 4.340 -0.002 0.000 0.314 11 Q C -1.596 174.403 176.000 -0.002 0.000 1.091 11 Q CA -0.376 55.425 55.803 -0.002 0.000 0.974 11 Q CB -0.119 28.617 28.738 -0.002 0.000 1.220 11 Q HN -0.089 8.180 8.270 -0.002 0.000 0.398 12 P HA 0.049 4.468 4.420 -0.002 0.000 0.273 12 P C -1.633 175.666 177.300 -0.002 0.000 1.250 12 P CA -0.582 62.517 63.100 -0.002 0.000 0.793 12 P CB 0.861 32.560 31.700 -0.002 0.000 1.011 13 V N 1.174 121.086 119.914 -0.002 0.000 2.378 13 V HA 0.117 4.235 4.120 -0.003 0.000 0.288 13 V C -0.430 175.662 176.094 -0.003 0.000 1.016 13 V CA -0.399 61.900 62.300 -0.003 0.000 0.840 13 V CB 1.226 33.047 31.823 -0.003 0.000 0.994 13 V HN -0.002 8.187 8.190 -0.002 0.000 0.431 14 T N 8.083 122.636 114.554 -0.003 0.000 2.733 14 T HA 0.250 4.598 4.350 -0.002 0.000 0.294 14 T C -1.375 173.324 174.700 -0.003 0.000 0.956 14 T CA 0.369 62.467 62.100 -0.003 0.000 0.987 14 T CB 0.040 68.906 68.868 -0.002 0.000 0.920 14 T HN 0.212 8.451 8.240 -0.003 0.000 0.470 15 I N 5.163 125.732 120.570 -0.003 0.000 2.722 15 I HA 0.121 4.288 4.170 -0.004 0.000 0.292 15 I C -0.546 175.569 176.117 -0.004 0.000 1.267 15 I CA -0.731 60.567 61.300 -0.004 0.000 1.036 15 I CB 3.162 41.159 38.000 -0.004 0.000 1.281 15 I HN 0.075 8.283 8.210 -0.003 0.000 0.423 16 R N 4.452 124.950 120.500 -0.004 0.000 2.697 16 R HA -0.126 4.212 4.340 -0.003 0.000 0.265 16 R C -1.088 175.210 176.300 -0.004 0.000 1.009 16 R CA 0.530 56.628 56.100 -0.003 0.000 1.099 16 R CB 0.313 30.611 30.300 -0.004 0.000 0.965 16 R HN 0.133 8.401 8.270 -0.004 0.000 0.428 17 E N 1.490 121.688 120.200 -0.003 0.000 2.221 17 E HA 0.105 4.453 4.350 -0.003 0.000 0.268 17 E C -0.447 176.152 176.600 -0.002 0.000 0.933 17 E CA -0.948 55.450 56.400 -0.002 0.000 0.809 17 E CB 1.716 31.415 29.700 -0.001 0.000 1.190 17 E HN 0.053 8.412 8.360 -0.002 0.000 0.406 18 I N 3.386 123.955 120.570 -0.002 0.000 2.638 18 I HA -0.035 4.135 4.170 -0.001 0.000 0.286 18 I C 0.203 176.322 176.117 0.002 0.000 1.088 18 I CA 0.024 61.324 61.300 -0.001 0.000 1.397 18 I CB 0.878 38.877 38.000 -0.002 0.000 1.414 18 I HN 0.301 8.509 8.210 -0.003 0.000 0.566 19 A N 6.766 129.589 122.820 0.004 0.000 1.878 19 A HA 0.030 4.354 4.320 0.006 0.000 0.213 19 A C -0.719 176.871 177.584 0.010 0.000 1.192 19 A CA 0.982 53.023 52.037 0.007 0.000 0.619 19 A CB 0.857 19.862 19.000 0.008 0.000 0.837 19 A HN 0.730 8.882 8.150 0.004 0.000 0.446 20 E N -1.451 118.756 120.200 0.012 0.000 2.304 20 E HA 0.445 4.803 4.350 0.013 0.000 0.277 20 E C -2.864 173.746 176.600 0.016 0.000 0.898 20 E CA -3.659 52.751 56.400 0.016 0.000 0.764 20 E CB 2.349 32.063 29.700 0.023 0.000 1.216 20 E HN -0.763 7.604 8.360 0.012 0.000 0.419 21 P HA 0.258 4.680 4.420 0.004 0.000 0.272 21 P C -2.209 175.101 177.300 0.018 0.000 1.223 21 P CA -1.471 61.635 63.100 0.009 0.000 0.784 21 P CB -0.651 31.052 31.700 0.005 0.000 0.923 22 P HA 0.165 4.809 4.420 0.041 -0.199 0.271 22 P C -0.943 176.368 177.300 0.019 0.000 1.216 22 P CA -0.725 62.384 63.100 0.016 0.000 0.771 22 P CB 0.985 32.674 31.700 -0.018 0.000 0.864 23 K N 2.526 122.953 120.400 0.046 0.000 2.615 23 K HA 0.356 4.843 4.320 0.017 -0.157 0.249 23 K C -1.057 175.582 176.600 0.064 0.000 0.977 23 K CA -0.751 55.560 56.287 0.039 0.000 0.833 23 K CB 3.472 35.994 32.500 0.036 0.000 1.208 23 K HN 0.062 8.361 8.250 0.081 0.000 0.443 24 I N 8.091 128.681 120.570 0.034 0.000 2.256 24 I HA 0.106 4.335 4.170 0.098 0.000 0.294 24 I C -0.782 175.354 176.117 0.032 0.000 1.127 24 I CA -0.270 61.055 61.300 0.041 0.000 1.247 24 I CB -0.220 37.771 38.000 -0.015 0.000 1.460 24 I HN 0.517 8.733 8.210 0.009 0.000 0.511 25 R N 7.027 127.556 120.500 0.048 0.000 2.357 25 R HA -0.074 4.272 4.340 0.011 0.000 0.330 25 R C -1.429 174.878 176.300 0.012 0.000 1.102 25 R CA -1.118 54.996 56.100 0.023 0.000 0.974 25 R CB -1.305 29.009 30.300 0.023 0.000 1.002 25 R HN -0.237 8.079 8.270 0.076 0.000 0.463 26 L N 6.214 127.429 121.223 -0.013 0.000 2.265 26 L HA 0.207 4.529 4.340 -0.030 0.000 0.288 26 L C -1.637 175.173 176.870 -0.101 0.000 1.058 26 L CA -2.539 52.275 54.840 -0.044 0.000 0.809 26 L CB 0.696 42.731 42.059 -0.039 0.000 1.179 26 L HN -0.293 7.929 8.230 -0.013 0.000 0.429 27 P HA 0.141 4.445 4.420 -0.193 0.000 0.273 27 P C -0.326 176.759 177.300 -0.357 0.000 1.250 27 P CA -0.961 61.921 63.100 -0.363 0.000 0.793 27 P CB 1.007 32.193 31.700 -0.856 0.000 1.011 28 R N -0.587 119.768 120.500 -0.242 0.000 2.189 28 R HA -0.208 4.085 4.340 -0.078 0.000 0.218 28 R C 1.049 177.314 176.300 -0.059 0.000 1.074 28 R CA 2.277 58.316 56.100 -0.101 0.000 0.991 28 R CB -0.056 30.236 30.300 -0.014 0.000 0.883 28 R HN 0.522 8.681 8.270 -0.185 0.000 0.457 29 H N -6.032 113.078 119.070 0.066 0.000 2.555 29 H HA -0.014 4.609 4.556 0.110 0.000 0.269 29 H C -0.273 175.125 175.328 0.117 0.000 0.988 29 H CA 0.684 56.795 56.048 0.106 0.000 1.178 29 H CB -0.990 28.846 29.762 0.125 0.000 1.373 29 H HN 0.081 8.031 8.280 -0.493 0.034 0.588 30 L N -3.499 117.659 121.223 -0.108 0.000 2.638 30 L HA 0.167 4.554 4.340 0.079 0.000 0.232 30 L C -0.290 176.581 176.870 0.002 0.000 1.099 30 L CA -1.005 53.823 54.840 -0.019 0.000 0.883 30 L CB 0.809 42.806 42.059 -0.104 0.000 1.136 30 L HN -0.880 6.943 8.230 -0.367 0.186 0.492 31 R N -2.281 118.211 120.500 -0.014 0.000 2.541 31 R HA -0.088 4.254 4.340 0.004 0.000 0.245 31 R C -0.942 175.381 176.300 0.038 0.000 1.154 31 R CA 0.686 56.789 56.100 0.005 0.000 1.179 31 R CB -0.550 29.743 30.300 -0.012 0.000 1.189 31 R HN -0.801 7.321 8.270 -0.048 0.120 0.526 32 Q N -3.978 115.866 119.800 0.072 0.000 2.438 32 Q HA 0.176 4.554 4.340 0.063 0.000 0.272 32 Q C -1.953 174.120 176.000 0.122 0.000 0.994 32 Q CA -1.702 54.152 55.803 0.084 0.000 0.887 32 Q CB 1.528 30.315 28.738 0.081 0.000 1.432 32 Q HN -0.657 7.533 8.270 0.088 0.133 0.392 33 T N 1.877 116.489 114.554 0.097 0.000 2.542 33 T HA -0.362 4.057 4.350 0.116 0.000 0.246 33 T C -0.735 174.054 174.700 0.150 0.000 1.052 33 T CA 1.309 63.474 62.100 0.108 0.000 1.251 33 T CB -0.190 68.718 68.868 0.067 0.000 1.031 33 T HN 0.208 8.492 8.240 0.073 0.000 0.498 34 Y N 10.191 130.511 120.300 0.033 0.000 2.730 34 Y HA -0.170 4.406 4.550 0.043 0.000 0.357 34 Y C -1.289 174.621 175.900 0.018 0.000 1.167 34 Y CA 0.278 58.396 58.100 0.031 0.000 1.579 34 Y CB -0.393 38.083 38.460 0.027 0.000 1.262 34 Y HN -0.175 8.268 8.280 0.273 0.000 0.510 35 I N 8.254 128.705 120.570 -0.200 0.000 2.352 35 I HA 0.066 4.294 4.170 -0.097 -0.117 0.290 35 I C 0.131 176.060 176.117 -0.313 0.000 1.036 35 I CA -1.013 60.178 61.300 -0.183 0.000 1.336 35 I CB -1.264 36.669 38.000 -0.112 0.000 1.407 35 I HN -0.062 8.039 8.210 -0.181 0.000 0.497 36 R N 7.592 127.968 120.500 -0.205 0.000 2.817 36 R HA 0.417 4.623 4.340 -0.222 0.000 0.268 36 R C -1.703 174.540 176.300 -0.095 0.000 1.027 36 R CA -2.575 53.412 56.100 -0.188 0.000 0.928 36 R CB 4.911 35.104 30.300 -0.178 0.000 1.228 36 R HN 0.305 8.502 8.270 -0.122 0.000 0.469 37 K N -0.299 120.053 120.400 -0.080 0.000 2.139 37 K HA 0.789 5.309 4.320 -0.045 -0.227 0.243 37 K C -0.031 176.544 176.600 -0.042 0.000 0.983 37 K CA -1.313 54.943 56.287 -0.052 0.000 0.890 37 K CB 1.844 34.315 32.500 -0.048 0.000 1.090 37 K HN 0.045 8.240 8.250 -0.092 0.000 0.445 38 V N -0.936 118.960 119.914 -0.030 0.000 2.775 38 V HA -0.042 4.322 4.120 -0.025 -0.260 0.299 38 V C 1.932 178.007 176.094 -0.031 0.000 1.062 38 V CA 0.696 62.981 62.300 -0.026 0.000 1.063 38 V CB 0.434 32.247 31.823 -0.016 0.000 0.994 38 V HN -0.315 7.858 8.190 -0.027 0.000 0.483 39 G N 5.648 114.426 108.800 -0.037 0.000 2.458 39 G HA2 -0.443 3.493 3.960 -0.040 0.000 0.237 39 G HA3 -0.443 3.499 3.960 -0.030 0.000 0.237 39 G C -0.020 174.847 174.900 -0.055 0.000 1.113 39 G CA 0.550 45.626 45.100 -0.040 0.000 0.655 39 G HN 0.215 8.483 8.290 -0.036 0.000 0.513 40 E N 2.119 122.286 120.200 -0.055 0.000 2.458 40 E HA -0.195 4.128 4.350 -0.045 0.000 0.264 40 E C -0.655 175.882 176.600 -0.104 0.000 1.097 40 E CA 0.429 56.793 56.400 -0.061 0.000 0.973 40 E CB 0.446 30.113 29.700 -0.055 0.000 0.963 40 E HN -0.478 7.738 8.360 -0.048 0.116 0.451 41 Q N -0.769 118.972 119.800 -0.099 0.000 2.267 41 Q HA 0.286 4.584 4.340 -0.373 -0.183 0.255 41 Q C -0.003 175.879 176.000 -0.196 0.000 0.923 41 Q CA -0.310 55.369 55.803 -0.207 0.000 0.925 41 Q CB 1.023 29.759 28.738 -0.004 0.000 1.195 41 Q HN 0.211 8.451 8.270 -0.049 0.000 0.417 42 L N 4.309 125.304 121.223 -0.381 0.000 2.375 42 L HA 0.124 4.443 4.340 -0.034 0.000 0.271 42 L C -0.931 175.831 176.870 -0.180 0.000 1.107 42 L CA -0.328 54.378 54.840 -0.223 0.000 0.806 42 L CB 1.206 43.100 42.059 -0.275 0.000 1.146 42 L HN -0.173 7.668 8.230 -0.649 0.000 0.447 43 N N 1.558 120.255 118.700 -0.006 0.000 2.571 43 N HA 0.362 5.292 4.740 0.021 -0.176 0.286 43 N C -1.473 174.059 175.510 0.037 0.000 1.138 43 N CA -0.098 52.974 53.050 0.037 0.000 0.859 43 N CB 1.717 40.251 38.487 0.077 0.000 1.414 43 N HN 0.082 8.518 8.380 0.093 0.000 0.529 44 L N 6.412 127.682 121.223 0.079 0.000 2.349 44 L HA 0.378 4.725 4.340 0.012 0.000 0.278 44 L C -1.977 175.005 176.870 0.186 0.000 0.996 44 L CA -0.691 54.209 54.840 0.099 0.000 0.825 44 L CB 3.152 45.286 42.059 0.125 0.000 1.243 44 L HN 0.926 9.211 8.230 0.091 0.000 0.412 45 V N 5.896 125.919 119.914 0.182 0.000 2.284 45 V HA 0.268 4.683 4.120 0.241 -0.151 0.274 45 V C -1.038 175.201 176.094 0.241 0.000 1.023 45 V CA -1.713 60.713 62.300 0.210 0.000 0.808 45 V CB 0.378 32.287 31.823 0.142 0.000 1.035 45 V HN 0.520 8.805 8.190 0.158 0.000 0.445 46 V N 7.395 127.489 119.914 0.300 0.000 2.304 46 V HA 0.336 4.570 4.120 0.191 0.000 0.269 46 V C -1.883 174.357 176.094 0.244 0.000 1.036 46 V CA -2.948 59.507 62.300 0.257 0.000 0.840 46 V CB 0.810 32.803 31.823 0.284 0.000 1.036 46 V HN -0.308 8.111 8.190 0.383 0.000 0.466 47 P HA 0.090 4.446 4.420 -0.106 0.000 0.271 47 P C -1.730 175.607 177.300 0.061 0.000 1.216 47 P CA -0.481 62.623 63.100 0.007 0.000 0.776 47 P CB 0.305 31.997 31.700 -0.013 0.000 0.881 48 F N -0.331 119.651 119.950 0.054 0.000 2.551 48 F HA 0.832 5.523 4.527 0.005 -0.161 0.316 48 F C -1.456 174.359 175.800 0.026 0.000 1.089 48 F CA -2.190 55.821 58.000 0.019 0.000 0.915 48 F CB 2.938 41.934 39.000 -0.006 0.000 1.186 48 F HN -0.498 7.322 8.300 -0.800 0.000 0.456 49 Q N 0.774 120.687 119.800 0.188 0.000 2.248 49 Q HA 0.306 4.689 4.340 0.072 0.000 0.263 49 Q C -0.647 175.444 176.000 0.152 0.000 1.007 49 Q CA -1.700 54.173 55.803 0.117 0.000 0.877 49 Q CB 3.848 32.620 28.738 0.058 0.000 1.315 49 Q HN 0.534 8.917 8.270 0.188 0.000 0.454 50 G N -1.371 107.494 108.800 0.107 0.000 2.359 50 G HA2 -0.037 4.163 3.960 0.055 0.000 0.314 50 G HA3 -0.037 3.978 3.960 0.092 0.000 0.314 50 G C -2.685 172.256 174.900 0.069 0.000 1.364 50 G CA 0.197 45.346 45.100 0.082 0.000 0.978 50 G HN -0.209 8.222 8.290 0.083 -0.091 0.615 51 K N -1.357 119.068 120.400 0.042 0.000 2.575 51 K HA 0.426 4.767 4.320 0.035 0.000 0.279 51 K C -1.495 175.114 176.600 0.015 0.000 0.969 51 K CA -2.377 53.928 56.287 0.029 0.000 0.868 51 K CB 2.804 35.318 32.500 0.023 0.000 1.457 51 K HN -0.062 8.126 8.250 0.033 0.082 0.426 52 P HA -0.085 4.342 4.420 0.011 0.000 0.215 52 P C -0.514 176.794 177.300 0.013 0.000 1.157 52 P CA 1.670 64.775 63.100 0.009 0.000 0.859 52 P CB 0.727 32.428 31.700 0.001 0.000 0.786 53 R N -0.721 119.785 120.500 0.010 0.000 2.487 53 R HA 0.443 4.806 4.340 0.039 0.000 0.288 53 R C -2.548 173.758 176.300 0.010 0.000 1.394 53 R CA -3.108 53.002 56.100 0.018 0.000 1.155 53 R CB 0.967 31.266 30.300 -0.002 0.000 1.156 53 R HN -0.281 7.991 8.270 0.003 0.000 0.553 54 P HA -0.006 4.492 4.420 -0.049 -0.107 0.271 54 P C -0.794 176.406 177.300 -0.168 0.000 1.233 54 P CA -0.466 62.612 63.100 -0.036 0.000 0.764 54 P CB 0.725 32.449 31.700 0.040 0.000 0.825 55 Q N 2.831 122.524 119.800 -0.178 0.000 2.394 55 Q HA 0.050 4.280 4.340 -0.183 0.000 0.248 55 Q C -0.240 175.536 176.000 -0.373 0.000 0.992 55 Q CA -0.205 55.469 55.803 -0.215 0.000 0.888 55 Q CB 1.822 30.478 28.738 -0.137 0.000 1.257 55 Q HN 0.225 8.417 8.270 -0.130 0.000 0.462 56 V N 4.627 124.326 119.914 -0.359 0.000 2.376 56 V HA 0.041 3.828 4.120 -0.554 0.000 0.287 56 V C -1.094 174.839 176.094 -0.267 0.000 1.015 56 V CA -0.840 61.197 62.300 -0.439 0.000 0.834 56 V CB 0.867 32.417 31.823 -0.455 0.000 1.001 56 V HN 0.176 8.224 8.190 -0.237 0.000 0.428 57 V N 7.172 126.885 119.914 -0.334 0.000 2.483 57 V HA 0.253 4.320 4.120 -0.090 0.000 0.295 57 V C -1.356 174.537 176.094 -0.335 0.000 1.035 57 V CA -1.936 60.233 62.300 -0.218 0.000 0.896 57 V CB 1.865 33.588 31.823 -0.167 0.000 0.986 57 V HN 0.721 8.668 8.190 -0.405 0.000 0.447 58 W N 5.840 127.107 121.300 -0.055 0.000 2.600 58 W HA 0.294 4.919 4.660 -0.058 0.000 0.325 58 W C -1.157 175.306 176.519 -0.094 0.000 1.034 58 W CA -1.169 56.141 57.345 -0.059 0.000 1.226 58 W CB 3.181 32.626 29.460 -0.026 0.000 1.379 58 W HN 0.469 8.739 8.180 0.149 0.000 0.466 59 T N -0.545 114.092 114.554 0.138 0.000 2.916 59 T HA 0.554 5.019 4.350 -0.011 -0.122 0.305 59 T C -1.944 172.691 174.700 -0.108 0.000 1.119 59 T CA -1.044 61.053 62.100 -0.004 0.000 1.008 59 T CB 3.328 72.176 68.868 -0.033 0.000 1.129 59 T HN 0.633 8.971 8.240 0.164 0.000 0.480 60 K N 3.958 124.237 120.400 -0.201 0.000 2.499 60 K HA 0.479 4.725 4.320 -0.377 -0.152 0.215 60 K C 0.957 177.464 176.600 -0.155 0.000 1.041 60 K CA -1.833 54.263 56.287 -0.318 0.000 1.031 60 K CB 0.319 32.524 32.500 -0.492 0.000 1.479 60 K HN 0.544 8.704 8.250 -0.150 0.000 0.518 61 G N 5.020 113.766 108.800 -0.091 0.000 2.268 61 G HA2 -0.305 3.765 3.960 -0.030 0.000 0.240 61 G HA3 -0.305 3.627 3.960 -0.048 0.000 0.240 61 G C -1.035 173.840 174.900 -0.042 0.000 1.010 61 G CA 0.785 45.856 45.100 -0.049 0.000 0.618 61 G HN 0.182 8.423 8.290 -0.082 0.000 0.516 62 G N -1.148 107.622 108.800 -0.051 0.000 3.655 62 G HA2 -0.135 3.802 3.960 -0.038 0.000 0.219 62 G HA3 -0.135 3.806 3.960 -0.033 0.000 0.219 62 G C -1.062 173.815 174.900 -0.039 0.000 0.933 62 G CA -0.002 45.075 45.100 -0.039 0.000 0.856 62 G HN 0.112 8.261 8.290 -0.067 0.100 0.523 63 A N 2.710 125.502 122.820 -0.047 0.000 2.325 63 A HA 0.600 4.903 4.320 -0.030 0.000 0.333 63 A C -2.770 174.788 177.584 -0.042 0.000 1.155 63 A CA -2.843 49.171 52.037 -0.039 0.000 0.814 63 A CB 0.383 19.361 19.000 -0.036 0.000 1.206 63 A HN -0.450 7.666 8.150 -0.058 0.000 0.482 64 P HA 0.225 4.860 4.420 0.012 -0.207 0.271 64 P C -0.347 176.947 177.300 -0.010 0.000 1.218 64 P CA -0.838 62.261 63.100 -0.002 0.000 0.780 64 P CB 0.743 32.449 31.700 0.011 0.000 0.901 65 L N 2.051 123.276 121.223 0.003 0.000 2.543 65 L HA -0.184 4.130 4.340 -0.044 0.000 0.285 65 L C 1.083 177.961 176.870 0.013 0.000 1.236 65 L CA 0.511 55.348 54.840 -0.005 0.000 0.871 65 L CB -0.388 41.684 42.059 0.021 0.000 1.121 65 L HN -0.264 7.990 8.230 0.039 0.000 0.501 66 D N -0.030 120.378 120.400 0.012 0.000 2.271 66 D HA -0.271 4.375 4.640 0.010 0.000 0.207 66 D C 0.052 176.367 176.300 0.024 0.000 0.983 66 D CA 1.736 55.746 54.000 0.017 0.000 0.878 66 D CB -0.194 40.618 40.800 0.021 0.000 0.920 66 D HN 0.103 8.477 8.370 0.007 0.000 0.479 67 T N -7.115 107.459 114.554 0.034 0.000 3.897 67 T HA -0.270 4.102 4.350 0.037 0.000 0.353 67 T C -0.559 174.155 174.700 0.024 0.000 0.758 67 T CA 1.122 63.240 62.100 0.030 0.000 1.883 67 T CB -1.060 67.822 68.868 0.024 0.000 1.849 67 T HN -0.168 8.043 8.240 0.042 0.054 0.791 68 S N -1.179 114.540 115.700 0.032 0.000 2.741 68 S HA 0.019 4.503 4.470 0.024 0.000 0.245 68 S C 0.597 175.223 174.600 0.043 0.000 1.083 68 S CA 0.291 58.510 58.200 0.030 0.000 0.873 68 S CB 1.234 64.449 63.200 0.026 0.000 0.814 68 S HN -0.192 8.122 8.310 0.040 0.020 0.476 69 R N 0.256 120.788 120.500 0.054 0.000 2.394 69 R HA 0.119 4.500 4.340 0.068 0.000 0.220 69 R C -1.150 175.205 176.300 0.092 0.000 0.887 69 R CA 0.441 56.580 56.100 0.066 0.000 1.034 69 R CB 0.395 30.725 30.300 0.051 0.000 1.179 69 R HN -0.210 8.092 8.270 0.053 0.000 0.561 70 V N 0.280 120.252 119.914 0.097 0.000 2.607 70 V HA 0.095 4.283 4.120 0.113 0.000 0.289 70 V C -0.868 175.318 176.094 0.153 0.000 1.053 70 V CA -0.603 61.775 62.300 0.130 0.000 0.996 70 V CB 0.483 32.411 31.823 0.175 0.000 0.995 70 V HN -0.705 7.534 8.190 0.082 0.000 0.476 71 H N 8.690 127.833 119.070 0.122 0.000 2.690 71 H HA 0.193 4.798 4.556 0.083 0.000 0.280 71 H C -1.357 174.026 175.328 0.092 0.000 1.138 71 H CA -0.959 55.158 56.048 0.115 0.000 1.241 71 H CB 0.251 30.091 29.762 0.131 0.000 1.394 71 H HN -0.012 8.442 8.280 0.290 0.000 0.489 72 V N 7.942 127.873 119.914 0.028 0.000 2.333 72 V HA 0.156 4.475 4.120 0.134 -0.118 0.274 72 V C -0.429 175.707 176.094 0.069 0.000 1.028 72 V CA -1.128 61.219 62.300 0.078 0.000 0.851 72 V CB -0.309 31.539 31.823 0.042 0.000 1.000 72 V HN 0.225 8.365 8.190 -0.083 0.000 0.456 73 R N 9.532 130.126 120.500 0.157 0.000 2.280 73 R HA 0.288 4.691 4.340 0.106 0.000 0.326 73 R C -1.075 175.343 176.300 0.196 0.000 1.080 73 R CA -1.610 54.584 56.100 0.157 0.000 1.002 73 R CB -0.188 30.221 30.300 0.183 0.000 1.136 73 R HN 0.001 8.384 8.270 0.189 0.000 0.509 74 T N 7.860 122.535 114.554 0.201 0.000 2.771 74 T HA 0.030 4.584 4.350 0.340 0.000 0.291 74 T C -1.157 173.682 174.700 0.231 0.000 0.954 74 T CA 0.746 63.007 62.100 0.268 0.000 1.045 74 T CB 0.693 69.718 68.868 0.261 0.000 0.917 74 T HN 0.208 8.542 8.240 0.156 0.000 0.484 75 S N 6.222 122.088 115.700 0.277 0.000 2.482 75 S HA 0.189 4.754 4.470 0.157 0.000 0.303 75 S C -0.343 174.359 174.600 0.170 0.000 1.091 75 S CA -1.971 56.360 58.200 0.217 0.000 1.057 75 S CB 1.821 65.197 63.200 0.293 0.000 1.031 75 S HN 0.380 8.794 8.310 0.339 0.099 0.485 76 D N 6.144 126.517 120.400 -0.044 0.000 2.248 76 D HA -0.279 4.396 4.640 0.059 0.000 0.191 76 D C 0.956 177.118 176.300 -0.231 0.000 1.013 76 D CA 3.206 57.105 54.000 -0.168 0.000 0.883 76 D CB 0.225 40.745 40.800 -0.466 0.000 0.915 76 D HN 0.585 8.913 8.370 -0.070 0.000 0.448 77 F N -3.545 116.377 119.950 -0.047 0.000 2.039 77 F HA -0.320 4.089 4.527 -0.197 0.000 0.294 77 F C -0.351 175.091 175.800 -0.597 0.000 1.130 77 F CA 2.280 60.151 58.000 -0.215 0.000 1.189 77 F CB -0.094 38.833 39.000 -0.121 0.000 0.983 77 F HN -0.490 7.474 8.300 -0.534 0.016 0.471 78 D N -8.104 112.181 120.400 -0.191 0.000 2.596 78 D HA 0.048 3.866 4.640 -1.370 0.000 0.262 78 D C -1.756 174.679 176.300 0.225 0.000 1.210 78 D CA -1.409 52.370 54.000 -0.369 0.000 0.873 78 D CB 2.290 43.007 40.800 -0.140 0.000 1.408 78 D HN -0.687 7.770 8.370 0.146 0.000 0.441 79 T N -0.656 114.207 114.554 0.516 0.000 2.934 79 T HA 0.170 4.815 4.350 0.492 0.000 0.283 79 T C -1.508 173.444 174.700 0.420 0.000 1.005 79 T CA -1.179 61.259 62.100 0.564 0.000 1.041 79 T CB 0.991 70.303 68.868 0.740 0.000 1.042 79 T HN -0.204 8.346 8.240 0.517 0.000 0.505 80 V N 2.759 122.888 119.914 0.359 0.000 2.686 80 V HA 0.510 4.963 4.120 0.276 -0.168 0.306 80 V C -2.230 174.002 176.094 0.230 0.000 1.065 80 V CA -1.515 60.944 62.300 0.264 0.000 0.894 80 V CB 3.264 35.195 31.823 0.181 0.000 1.004 80 V HN -0.163 8.243 8.190 0.361 0.000 0.424 81 F N 8.272 128.223 119.950 0.000 0.000 2.482 81 F HA 0.390 4.838 4.527 -0.132 0.000 0.331 81 F C -3.030 172.793 175.800 0.038 0.000 1.115 81 F CA -1.959 55.963 58.000 -0.129 0.000 0.955 81 F CB 3.621 42.354 39.000 -0.445 0.000 1.136 81 F HN 0.826 9.170 8.300 0.252 0.107 0.452 82 F N 7.408 126.794 119.950 -0.940 0.000 2.645 82 F HA 0.755 4.919 4.527 -0.801 -0.118 0.310 82 F C -3.068 172.266 175.800 -0.777 0.000 1.102 82 F CA -1.917 55.618 58.000 -0.775 0.000 0.952 82 F CB 4.730 43.535 39.000 -0.325 0.000 1.326 82 F HN -0.293 7.714 8.300 -0.487 0.000 0.456 83 V N 1.681 120.501 119.914 -1.824 0.000 2.777 83 V HA 0.278 3.977 4.120 -0.701 0.000 0.306 83 V C -0.398 174.898 176.094 -1.330 0.000 1.112 83 V CA -1.978 59.614 62.300 -1.180 0.000 0.917 83 V CB 3.526 34.995 31.823 -0.591 0.000 1.018 83 V HN -0.176 6.750 8.190 -2.107 0.000 0.426 84 R N 7.653 127.790 120.500 -0.605 0.000 2.097 84 R HA -0.361 3.928 4.340 -0.086 0.000 0.236 84 R C -1.434 174.730 176.300 -0.228 0.000 1.135 84 R CA 3.179 59.140 56.100 -0.232 0.000 0.934 84 R CB 0.415 30.712 30.300 -0.005 0.000 0.846 84 R HN 0.692 8.776 8.270 -0.309 0.000 0.431 85 Q N -5.361 114.331 119.800 -0.181 0.000 2.274 85 Q HA 0.244 4.843 4.340 -0.130 -0.337 0.268 85 Q C -1.601 174.334 176.000 -0.107 0.000 1.015 85 Q CA -2.113 53.618 55.803 -0.121 0.000 0.775 85 Q CB 2.645 31.348 28.738 -0.059 0.000 1.256 85 Q HN -0.811 7.361 8.270 -0.164 0.000 0.442 86 A N 4.083 126.843 122.820 -0.099 0.000 2.671 86 A HA 0.123 4.418 4.320 -0.040 0.000 0.306 86 A C -1.561 176.013 177.584 -0.016 0.000 1.473 86 A CA -1.164 50.842 52.037 -0.051 0.000 1.155 86 A CB -0.226 18.746 19.000 -0.046 0.000 1.123 86 A HN 0.361 8.447 8.150 -0.108 0.000 0.545 87 A N 3.782 126.603 122.820 0.002 0.000 2.388 87 A HA 0.131 4.452 4.320 0.002 0.000 0.257 87 A C 0.871 178.470 177.584 0.025 0.000 1.095 87 A CA -0.709 51.334 52.037 0.011 0.000 0.791 87 A CB 0.910 19.919 19.000 0.016 0.000 1.029 87 A HN -0.377 7.882 8.150 0.005 -0.107 0.489 88 R N 0.835 121.347 120.500 0.019 0.000 2.185 88 R HA -0.470 3.884 4.340 0.024 0.000 0.247 88 R C 1.404 177.726 176.300 0.037 0.000 1.159 88 R CA 3.676 59.791 56.100 0.024 0.000 0.988 88 R CB -0.146 30.164 30.300 0.016 0.000 0.871 88 R HN 0.626 8.903 8.270 0.011 0.000 0.458 89 S N -2.276 113.447 115.700 0.038 0.000 2.348 89 S HA -0.252 4.242 4.470 0.040 0.000 0.221 89 S C 2.274 176.916 174.600 0.070 0.000 1.033 89 S CA 3.914 62.141 58.200 0.045 0.000 1.010 89 S CB -0.592 62.630 63.200 0.037 0.000 0.891 89 S HN -0.186 8.103 8.310 0.031 0.040 0.442 90 D N -0.180 120.273 120.400 0.089 0.000 2.218 90 D HA -0.334 4.404 4.640 0.164 0.000 0.194 90 D C 0.154 176.562 176.300 0.179 0.000 1.007 90 D CA 2.616 56.708 54.000 0.153 0.000 0.879 90 D CB -0.293 40.607 40.800 0.166 0.000 0.918 90 D HN -0.344 8.069 8.370 0.073 0.000 0.449 91 S N -0.730 115.043 115.700 0.122 0.000 3.106 91 S HA -0.413 4.251 4.470 0.123 -0.120 0.363 91 S C 0.386 175.063 174.600 0.129 0.000 1.191 91 S CA 1.628 59.896 58.200 0.114 0.000 1.191 91 S CB -0.946 62.298 63.200 0.073 0.000 0.884 91 S HN -0.735 7.609 8.310 0.093 0.022 0.526 92 G N 3.499 112.405 108.800 0.177 0.000 2.696 92 G HA2 0.018 4.042 3.960 0.108 0.000 0.151 92 G HA3 0.018 4.068 3.960 0.150 0.000 0.151 92 G C -3.261 171.759 174.900 0.200 0.000 1.197 92 G CA 0.630 45.826 45.100 0.160 0.000 1.053 92 G HN -0.497 7.914 8.290 0.201 0.000 0.546 93 E N 1.385 121.702 120.200 0.195 0.000 2.241 93 E HA 0.795 5.493 4.350 0.237 -0.205 0.263 93 E C -1.868 174.873 176.600 0.236 0.000 0.882 93 E CA -1.477 55.047 56.400 0.206 0.000 0.769 93 E CB 2.694 32.454 29.700 0.100 0.000 1.185 93 E HN -0.094 8.340 8.360 0.123 0.000 0.415 94 Y N 5.546 125.860 120.300 0.024 0.000 2.353 94 Y HA 0.302 5.010 4.550 0.050 -0.128 0.340 94 Y C -0.667 175.279 175.900 0.076 0.000 0.972 94 Y CA -1.453 56.684 58.100 0.061 0.000 1.157 94 Y CB 0.856 39.348 38.460 0.053 0.000 1.157 94 Y HN 0.874 9.313 8.280 0.439 0.104 0.495 95 E N 4.233 124.501 120.200 0.114 0.000 2.134 95 E HA 0.489 5.042 4.350 0.005 -0.200 0.278 95 E C -1.999 174.526 176.600 -0.125 0.000 0.959 95 E CA -1.846 54.555 56.400 0.001 0.000 0.783 95 E CB 2.697 32.378 29.700 -0.031 0.000 1.095 95 E HN 0.831 9.222 8.360 0.051 0.000 0.399 96 L N 8.041 129.099 121.223 -0.275 0.000 2.305 96 L HA 0.611 4.670 4.340 -0.762 -0.176 0.284 96 L C -1.763 174.877 176.870 -0.385 0.000 1.013 96 L CA -1.409 53.073 54.840 -0.597 0.000 0.819 96 L CB 2.147 43.674 42.059 -0.887 0.000 1.227 96 L HN 0.292 8.305 8.230 -0.181 0.108 0.417 97 S N 5.547 121.025 115.700 -0.369 0.000 2.500 97 S HA 0.421 4.884 4.470 -0.212 -0.119 0.301 97 S C -1.662 172.771 174.600 -0.278 0.000 1.092 97 S CA -1.206 56.843 58.200 -0.252 0.000 1.030 97 S CB 2.870 65.965 63.200 -0.176 0.000 1.031 97 S HN -0.060 7.991 8.310 -0.432 0.000 0.483 98 V N 5.495 125.273 119.914 -0.226 0.000 2.370 98 V HA 0.286 4.400 4.120 -0.317 -0.185 0.279 98 V C -1.211 174.784 176.094 -0.164 0.000 1.029 98 V CA -1.287 60.870 62.300 -0.237 0.000 0.870 98 V CB 1.597 33.297 31.823 -0.206 0.000 0.984 98 V HN 0.321 8.284 8.190 -0.180 0.119 0.451 99 Q N 8.283 127.985 119.800 -0.163 0.000 2.243 99 Q HA 0.200 4.483 4.340 -0.095 0.000 0.252 99 Q C -1.530 174.416 176.000 -0.090 0.000 0.909 99 Q CA -0.074 55.663 55.803 -0.111 0.000 0.922 99 Q CB 2.008 30.686 28.738 -0.100 0.000 1.215 99 Q HN -0.105 7.944 8.270 -0.203 0.099 0.427 100 I N 3.521 124.054 120.570 -0.063 0.000 3.074 100 I HA 0.231 4.373 4.170 -0.045 0.000 0.310 100 I C -0.002 176.095 176.117 -0.034 0.000 1.153 100 I CA -2.803 58.471 61.300 -0.045 0.000 0.993 100 I CB 3.228 41.208 38.000 -0.034 0.000 1.237 100 I HN 0.353 8.527 8.210 -0.059 0.000 0.443 101 E N 3.075 123.260 120.200 -0.026 0.000 2.110 101 E HA -0.387 3.950 4.350 -0.022 0.000 0.225 101 E C -0.048 176.539 176.600 -0.021 0.000 1.063 101 E CA 3.006 59.393 56.400 -0.021 0.000 0.906 101 E CB 0.005 29.697 29.700 -0.015 0.000 0.795 101 E HN 0.411 8.758 8.360 -0.023 0.000 0.479 102 N N -4.082 114.606 118.700 -0.019 0.000 2.241 102 N HA 0.045 4.773 4.740 -0.020 0.000 0.238 102 N C -1.601 173.897 175.510 -0.020 0.000 1.244 102 N CA 0.331 53.370 53.050 -0.018 0.000 0.880 102 N CB 0.541 39.019 38.487 -0.014 0.000 1.179 102 N HN -0.079 8.290 8.380 -0.017 0.000 0.513 103 M N -1.572 118.014 119.600 -0.024 0.000 2.658 103 M HA 0.105 4.571 4.480 -0.024 0.000 0.295 103 M C -2.352 173.926 176.300 -0.037 0.000 1.248 103 M CA -0.095 55.189 55.300 -0.026 0.000 0.843 103 M CB 4.259 36.847 32.600 -0.020 0.000 1.749 103 M HN -0.613 7.472 8.290 -0.026 0.190 0.464 104 K N 0.774 121.150 120.400 -0.040 0.000 2.551 104 K HA 0.719 5.215 4.320 -0.065 -0.215 0.269 104 K C -2.378 174.189 176.600 -0.055 0.000 0.949 104 K CA -1.181 55.073 56.287 -0.055 0.000 0.849 104 K CB 3.499 35.966 32.500 -0.055 0.000 1.411 104 K HN -0.122 8.107 8.250 -0.034 0.000 0.432 105 D N 1.666 122.022 120.400 -0.073 0.000 2.581 105 D HA 0.434 5.041 4.640 -0.055 0.000 0.232 105 D C -1.546 174.699 176.300 -0.092 0.000 1.143 105 D CA -0.972 52.986 54.000 -0.070 0.000 0.881 105 D CB 4.723 45.486 40.800 -0.062 0.000 1.500 105 D HN 0.293 8.508 8.370 -0.091 0.100 0.458 106 T N -3.666 110.839 114.554 -0.081 0.000 2.883 106 T HA 0.303 4.690 4.350 -0.124 -0.110 0.296 106 T C -1.818 172.831 174.700 -0.084 0.000 1.117 106 T CA -1.972 60.072 62.100 -0.093 0.000 1.006 106 T CB 3.402 72.228 68.868 -0.071 0.000 1.191 106 T HN 0.025 8.227 8.240 -0.063 0.000 0.508 107 A N -0.724 122.040 122.820 -0.094 0.000 2.605 107 A HA 0.237 4.528 4.320 -0.048 0.000 0.294 107 A C -2.252 175.302 177.584 -0.050 0.000 1.062 107 A CA 0.178 52.173 52.037 -0.070 0.000 0.682 107 A CB 2.586 21.535 19.000 -0.085 0.000 1.278 107 A HN 0.268 8.352 8.150 -0.110 0.000 0.410 108 T N 1.483 116.028 114.554 -0.015 0.000 2.885 108 T HA 0.333 4.911 4.350 0.026 -0.213 0.285 108 T C -1.052 173.675 174.700 0.045 0.000 1.019 108 T CA -0.739 61.373 62.100 0.019 0.000 1.010 108 T CB 1.729 70.609 68.868 0.019 0.000 1.022 108 T HN 0.069 8.300 8.240 -0.014 0.000 0.466 109 I N 2.562 123.186 120.570 0.091 0.000 2.571 109 I HA 0.107 4.312 4.170 0.059 0.000 0.289 109 I C -2.110 174.071 176.117 0.106 0.000 1.115 109 I CA -0.605 60.750 61.300 0.092 0.000 1.045 109 I CB 3.876 41.945 38.000 0.114 0.000 1.238 109 I HN 0.090 8.522 8.210 0.113 -0.154 0.424 110 R N 6.462 127.011 120.500 0.083 0.000 2.265 110 R HA 0.364 4.771 4.340 0.111 0.000 0.319 110 R C -0.930 175.436 176.300 0.109 0.000 1.006 110 R CA -0.329 55.829 56.100 0.098 0.000 0.880 110 R CB 1.263 31.615 30.300 0.087 0.000 1.077 110 R HN 0.759 9.071 8.270 0.069 0.000 0.454 111 I N 3.863 124.500 120.570 0.112 0.000 2.466 111 I HA 0.213 4.502 4.170 0.197 0.000 0.289 111 I C -2.058 174.129 176.117 0.116 0.000 1.026 111 I CA -0.794 60.579 61.300 0.120 0.000 1.078 111 I CB 2.758 40.763 38.000 0.009 0.000 1.249 111 I HN 0.333 8.618 8.210 0.126 0.000 0.429 112 R N 6.765 127.330 120.500 0.108 0.000 2.534 112 R HA 0.418 4.797 4.340 0.066 0.000 0.301 112 R C -2.491 173.830 176.300 0.034 0.000 0.961 112 R CA -1.507 54.630 56.100 0.062 0.000 0.871 112 R CB 3.462 33.788 30.300 0.044 0.000 1.170 112 R HN 0.725 8.980 8.270 0.141 0.100 0.446 113 V N 5.531 125.463 119.914 0.029 0.000 2.448 113 V HA 0.405 4.672 4.120 -0.007 -0.151 0.295 113 V C -0.711 175.383 176.094 0.000 0.000 1.025 113 V CA -1.299 61.008 62.300 0.010 0.000 0.859 113 V CB 2.191 34.027 31.823 0.022 0.000 0.988 113 V HN 0.290 8.504 8.190 0.039 0.000 0.431 114 V N 3.105 123.010 119.914 -0.015 0.000 2.555 114 V HA 0.542 4.658 4.120 -0.006 0.000 0.302 114 V C -1.233 174.852 176.094 -0.016 0.000 1.038 114 V CA -2.664 59.628 62.300 -0.014 0.000 0.887 114 V CB 3.105 34.915 31.823 -0.021 0.000 0.991 114 V HN 0.907 8.973 8.190 -0.027 0.108 0.434 115 E N 6.255 126.449 120.200 -0.010 0.000 2.344 115 E HA -0.019 4.324 4.350 -0.012 0.000 0.270 115 E C -0.156 176.436 176.600 -0.014 0.000 1.021 115 E CA -0.524 55.870 56.400 -0.011 0.000 0.887 115 E CB -0.024 29.672 29.700 -0.006 0.000 0.997 115 E HN 0.158 8.514 8.360 -0.007 0.000 0.429 116 K N 1.504 121.894 120.400 -0.016 0.000 2.518 116 K HA -0.234 4.074 4.320 -0.020 0.000 0.276 116 K C -0.478 176.114 176.600 -0.013 0.000 0.974 116 K CA 0.401 56.678 56.287 -0.017 0.000 0.986 116 K CB 0.181 32.671 32.500 -0.017 0.000 0.901 116 K HN 0.074 8.315 8.250 -0.016 0.000 0.497 117 A N 2.430 125.242 122.820 -0.013 0.000 2.293 117 A HA 0.246 4.560 4.320 -0.009 0.000 0.302 117 A C -0.074 177.505 177.584 -0.009 0.000 1.119 117 A CA -0.206 51.825 52.037 -0.010 0.000 0.823 117 A CB 0.942 19.936 19.000 -0.011 0.000 1.097 117 A HN 0.090 8.231 8.150 -0.015 0.000 0.491 118 G N 0.000 108.796 108.800 -0.007 0.000 5.446 118 G HA2 0.000 nan 3.960 nan 0.000 0.244 118 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 118 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 118 G HN 0.000 8.286 8.290 -0.007 0.000 0.925