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 2cp6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGATP PISNLTKTAS ESISNLSEAG SIKKGERELK IGDRVLVGGT DATA SEQUENCE KAGVVRFLGE TDFAKGEWCG VELDEPLGKN DGAVAGTRYF QCQPKYGLFA DATA SEQUENCE PVHKVTKIGF PSTTPAKAKA NAVRRVMATT SASLKRSPSA SSLSSMSSVA DATA SEQUENCE SSVSSRPSRT GLLTETSGPS SG 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 -0.651 115.049 115.700 0.000 0.000 2.571 2 S HA 0.117 4.588 4.470 0.000 0.000 0.205 2 S C -0.447 174.153 174.600 0.000 0.000 0.865 2 S CA 0.556 58.756 58.200 0.000 0.000 1.315 2 S CB -0.302 62.898 63.200 0.000 0.000 0.952 2 S HN -0.495 7.816 8.310 0.000 0.000 0.363 3 S N 3.200 118.900 115.700 0.000 0.000 2.582 3 S HA 0.220 4.690 4.470 0.000 0.000 0.249 3 S C -0.152 174.448 174.600 0.000 0.000 1.072 3 S CA 0.091 58.291 58.200 0.000 0.000 1.115 3 S CB 0.015 63.215 63.200 0.000 0.000 0.790 3 S HN -0.068 8.242 8.310 0.000 0.000 0.459 4 G N 0.011 108.811 108.800 0.000 0.000 4.100 4 G HA2 0.251 4.211 3.960 0.000 0.000 0.294 4 G HA3 0.251 4.211 3.960 0.000 0.000 0.294 4 G C -0.534 174.366 174.900 0.000 0.000 1.040 4 G CA -0.348 44.752 45.100 0.000 0.000 0.829 4 G HN -0.279 7.915 8.290 0.000 0.096 0.505 5 S N 0.361 116.061 115.700 0.000 0.000 4.141 5 S HA -0.479 3.991 4.470 0.000 0.000 0.443 5 S C -0.371 174.229 174.600 0.000 0.000 1.849 5 S CA 2.533 60.733 58.200 0.000 0.000 4.221 5 S CB -0.451 62.749 63.200 0.000 0.000 0.370 5 S HN 0.326 8.636 8.310 0.000 0.000 0.455 6 S N 1.663 117.363 115.700 0.000 0.000 2.721 6 S HA 0.160 4.630 4.470 0.000 0.000 0.264 6 S C -1.084 173.516 174.600 0.000 0.000 1.161 6 S CA 1.063 59.263 58.200 0.000 0.000 1.113 6 S CB 1.046 64.247 63.200 0.000 0.000 1.079 6 S HN -0.092 8.192 8.310 0.000 0.026 0.479 7 G N 3.857 112.657 108.800 0.000 0.000 4.566 7 G HA2 0.143 4.103 3.960 0.000 0.000 0.276 7 G HA3 0.143 4.103 3.960 0.000 0.000 0.276 7 G C -1.085 173.815 174.900 0.000 0.000 1.248 7 G CA 0.558 45.658 45.100 0.000 0.000 0.858 7 G HN -0.078 8.212 8.290 0.000 0.000 0.549 8 A N 0.744 123.564 122.820 0.000 0.000 2.640 8 A HA 0.338 4.658 4.320 0.000 0.000 0.282 8 A C -0.924 176.661 177.584 0.000 0.000 1.357 8 A CA 0.205 52.242 52.037 0.000 0.000 0.946 8 A CB -0.056 18.944 19.000 0.000 0.000 1.065 8 A HN -0.247 7.903 8.150 0.000 0.000 0.541 9 T N -1.397 113.157 114.554 0.000 0.000 2.930 9 T HA 0.245 4.595 4.350 0.000 0.000 0.313 9 T C -2.089 172.611 174.700 0.000 0.000 1.019 9 T CA -3.009 59.091 62.100 0.000 0.000 1.004 9 T CB 0.838 69.706 68.868 0.000 0.000 0.987 9 T HN -0.570 7.571 8.240 0.000 0.099 0.456 10 P HA 0.298 4.718 4.420 0.000 0.000 0.271 10 P C -1.683 175.617 177.300 0.000 0.000 1.218 10 P CA -1.329 61.772 63.100 0.000 0.000 0.780 10 P CB -0.457 31.244 31.700 0.000 0.000 0.901 11 P HA 0.023 4.444 4.420 0.000 0.000 0.256 11 P C -0.759 176.541 177.300 0.000 0.000 1.688 11 P CA -0.210 62.890 63.100 0.000 0.000 1.162 11 P CB -1.609 30.091 31.700 0.000 0.000 1.870 12 I N 0.514 121.084 120.570 0.000 0.000 9.095 12 I HA -0.333 3.838 4.170 0.000 0.000 0.126 12 I C -1.543 174.574 176.117 0.000 0.000 1.859 12 I CA 0.926 62.227 61.300 0.000 0.000 2.052 12 I CB -0.331 37.669 38.000 0.000 0.000 3.938 12 I HN -0.351 7.836 8.210 0.000 0.023 0.174 13 S N 4.101 119.801 115.700 0.000 0.000 2.556 13 S HA 0.325 4.795 4.470 0.001 0.000 0.280 13 S C -1.499 173.102 174.600 0.001 0.000 1.141 13 S CA -0.485 57.715 58.200 0.001 0.000 0.883 13 S CB 2.661 65.862 63.200 0.001 0.000 1.103 13 S HN -0.128 8.182 8.310 0.000 0.000 0.453 14 N N 0.732 119.433 118.700 0.001 0.000 2.403 14 N HA -0.021 4.720 4.740 0.001 0.000 0.321 14 N C -1.739 173.771 175.510 0.001 0.000 0.721 14 N CA 0.360 53.411 53.050 0.001 0.000 0.574 14 N CB 0.605 39.092 38.487 0.001 0.000 2.381 14 N HN 0.216 8.597 8.380 0.001 0.000 1.152 15 L N 3.020 124.243 121.223 0.001 0.000 2.305 15 L HA 0.216 4.557 4.340 0.001 0.000 0.281 15 L C -0.486 176.384 176.870 0.001 0.000 1.085 15 L CA 0.355 55.195 54.840 0.001 0.000 0.813 15 L CB 0.062 42.121 42.059 0.001 0.000 1.157 15 L HN -0.310 7.920 8.230 0.001 0.000 0.436 16 T N 3.339 117.893 114.554 0.001 0.000 2.812 16 T HA 0.325 4.676 4.350 0.001 0.000 0.294 16 T C -1.484 173.216 174.700 0.001 0.000 1.159 16 T CA -0.658 61.442 62.100 0.001 0.000 1.008 16 T CB 1.975 70.843 68.868 0.001 0.000 1.289 16 T HN -0.165 8.075 8.240 0.001 0.000 0.514 17 K N -0.268 120.133 120.400 0.001 0.000 2.597 17 K HA 0.424 4.745 4.320 0.001 0.000 0.282 17 K C -1.876 174.725 176.600 0.001 0.000 0.975 17 K CA -0.588 55.699 56.287 0.001 0.000 0.867 17 K CB 2.939 35.439 32.500 0.001 0.000 1.465 17 K HN 0.793 9.044 8.250 0.001 0.000 0.417 18 T N 1.296 115.850 114.554 0.001 0.000 2.841 18 T HA 0.261 4.612 4.350 0.001 0.000 0.296 18 T C -1.276 173.425 174.700 0.001 0.000 1.166 18 T CA -0.618 61.483 62.100 0.001 0.000 1.007 18 T CB 1.282 70.150 68.868 0.001 0.000 1.253 18 T HN -0.112 8.128 8.240 0.001 0.000 0.511 19 A N 1.302 124.122 122.820 0.001 0.000 2.459 19 A HA -0.189 4.132 4.320 0.001 0.000 0.685 19 A C -1.083 176.502 177.584 0.001 0.000 0.157 19 A CA 0.527 52.565 52.037 0.001 0.000 0.058 19 A CB -0.154 18.847 19.000 0.002 0.000 3.969 19 A HN 0.338 8.488 8.150 0.001 0.000 0.548 20 S N 0.826 116.527 115.700 0.001 0.000 2.731 20 S HA 0.063 4.534 4.470 0.001 0.000 0.244 20 S C -0.389 174.212 174.600 0.001 0.000 1.084 20 S CA 0.403 58.603 58.200 0.001 0.000 0.877 20 S CB 1.034 64.235 63.200 0.001 0.000 0.798 20 S HN 0.275 8.585 8.310 0.001 0.000 0.496 21 E N -0.112 120.089 120.200 0.001 0.000 2.459 21 E HA 0.188 4.539 4.350 0.002 0.000 0.275 21 E C -1.485 175.116 176.600 0.002 0.000 0.987 21 E CA -0.704 55.697 56.400 0.002 0.000 0.828 21 E CB 2.013 31.714 29.700 0.002 0.000 1.428 21 E HN -0.423 7.938 8.360 0.002 0.000 0.457 22 S N -1.022 114.679 115.700 0.002 0.000 3.795 22 S HA -0.140 4.331 4.470 0.002 0.000 0.682 22 S C -0.622 173.979 174.600 0.002 0.000 1.792 22 S CA 0.522 58.724 58.200 0.002 0.000 1.892 22 S CB 0.047 63.248 63.200 0.002 0.000 0.343 22 S HN -0.110 8.201 8.310 0.002 0.000 1.341 23 I N 0.805 121.377 120.570 0.002 0.000 3.526 23 I HA 0.039 4.211 4.170 0.002 0.000 0.294 23 I C -0.235 175.884 176.117 0.002 0.000 1.229 23 I CA 1.202 62.503 61.300 0.002 0.000 1.408 23 I CB 0.087 38.088 38.000 0.003 0.000 1.127 23 I HN 0.094 8.306 8.210 0.003 0.000 0.439 24 S N 3.235 118.936 115.700 0.002 0.000 2.552 24 S HA -0.119 4.353 4.470 0.002 0.000 0.289 24 S C -0.889 173.712 174.600 0.002 0.000 1.304 24 S CA 1.276 59.477 58.200 0.002 0.000 1.063 24 S CB 0.395 63.597 63.200 0.003 0.000 0.848 24 S HN -0.419 7.892 8.310 0.003 0.000 0.499 25 N N 2.658 121.359 118.700 0.002 0.000 3.357 25 N HA 0.090 4.832 4.740 0.002 0.000 0.206 25 N C -1.582 173.930 175.510 0.002 0.000 1.458 25 N CA 0.690 53.741 53.050 0.002 0.000 0.776 25 N CB 0.253 38.741 38.487 0.002 0.000 1.626 25 N HN 0.175 8.556 8.380 0.002 0.000 0.644 26 L N 1.788 123.013 121.223 0.002 0.000 1.381 26 L HA 0.186 4.527 4.340 0.002 0.000 0.129 26 L C -1.550 175.321 176.870 0.002 0.000 1.359 26 L CA 1.740 56.581 54.840 0.002 0.000 1.203 26 L CB 0.366 42.427 42.059 0.002 0.000 2.498 26 L HN 0.422 8.654 8.230 0.002 0.000 0.478 27 S N 0.183 115.884 115.700 0.002 0.000 2.277 27 S HA 0.037 4.508 4.470 0.002 0.000 0.230 27 S C -1.529 173.073 174.600 0.002 0.000 0.893 27 S CA 0.289 58.490 58.200 0.002 0.000 1.044 27 S CB 1.091 64.293 63.200 0.002 0.000 1.252 27 S HN -0.544 7.767 8.310 0.002 0.000 0.393 28 E N 5.281 125.483 120.200 0.002 0.000 1.833 28 E HA -0.120 4.231 4.350 0.003 0.000 0.258 28 E C -0.655 175.947 176.600 0.003 0.000 1.257 28 E CA 0.781 57.182 56.400 0.002 0.000 1.003 28 E CB -1.139 28.562 29.700 0.002 0.000 1.068 28 E HN 0.492 8.853 8.360 0.002 0.000 0.422 29 A N 4.082 126.903 122.820 0.003 0.000 1.519 29 A HA 0.325 4.647 4.320 0.003 0.000 0.210 29 A C -0.568 177.018 177.584 0.003 0.000 1.889 29 A CA 0.511 52.550 52.037 0.003 0.000 1.478 29 A CB 1.422 20.423 19.000 0.003 0.000 1.432 29 A HN 0.218 8.356 8.150 0.003 0.013 0.340 30 G N -1.595 107.207 108.800 0.002 0.000 3.046 30 G HA2 0.282 4.243 3.960 0.001 0.000 0.137 30 G HA3 0.282 4.243 3.960 0.001 0.000 0.137 30 G C -1.531 173.369 174.900 0.000 0.000 1.207 30 G CA 0.703 45.804 45.100 0.001 0.000 1.218 30 G HN -0.483 7.809 8.290 0.002 0.000 0.625 31 S N -0.065 115.635 115.700 -0.001 0.000 4.141 31 S HA -0.365 4.104 4.470 -0.001 0.000 0.443 31 S C -0.817 173.782 174.600 -0.002 0.000 1.849 31 S CA 2.563 60.762 58.200 -0.001 0.000 4.221 31 S CB -0.142 63.059 63.200 0.001 0.000 0.370 31 S HN 0.027 8.337 8.310 -0.001 0.000 0.455 32 I N -1.284 119.286 120.570 -0.000 0.000 2.448 32 I HA 0.264 4.433 4.170 -0.002 0.000 0.281 32 I C -1.290 174.827 176.117 0.001 0.000 1.027 32 I CA -0.536 60.764 61.300 -0.000 0.000 1.111 32 I CB 0.591 38.591 38.000 0.001 0.000 1.236 32 I HN -0.106 8.081 8.210 0.000 0.024 0.452 33 K N 7.217 127.617 120.400 -0.000 0.000 2.240 33 K HA 0.050 4.372 4.320 0.003 0.000 0.202 33 K C 0.144 176.746 176.600 0.003 0.000 1.053 33 K CA 0.118 56.406 56.287 0.002 0.000 0.973 33 K CB 1.164 33.665 32.500 0.002 0.000 0.924 33 K HN 0.320 8.569 8.250 -0.002 0.000 0.477 34 K N -1.892 118.510 120.400 0.002 0.000 7.036 34 K HA -0.145 4.177 4.320 0.003 0.000 0.759 34 K C -0.505 176.099 176.600 0.006 0.000 2.417 34 K CA 0.518 56.807 56.287 0.004 0.000 1.750 34 K CB -0.553 31.950 32.500 0.005 0.000 1.984 34 K HN -0.027 8.223 8.250 -0.000 0.000 0.300 35 G N 3.178 111.982 108.800 0.007 0.000 3.008 35 G HA2 0.180 4.146 3.960 0.010 0.000 0.181 35 G HA3 0.180 4.146 3.960 0.010 0.000 0.181 35 G C -0.764 174.142 174.900 0.011 0.000 1.309 35 G CA 0.002 45.107 45.100 0.009 0.000 1.009 35 G HN 0.052 8.345 8.290 0.006 0.000 0.584 36 E N -1.538 118.669 120.200 0.012 0.000 2.564 36 E HA 0.029 4.387 4.350 0.013 0.000 0.203 36 E C 0.719 177.328 176.600 0.015 0.000 0.867 36 E CA 0.267 56.675 56.400 0.013 0.000 1.250 36 E CB 1.177 30.884 29.700 0.012 0.000 1.215 36 E HN 0.294 8.662 8.360 0.014 0.000 0.566 37 R N 0.043 120.553 120.500 0.017 0.000 2.700 37 R HA 0.274 4.624 4.340 0.016 0.000 0.377 37 R C -1.049 175.259 176.300 0.014 0.000 1.130 37 R CA -0.110 56.001 56.100 0.018 0.000 1.055 37 R CB 0.249 30.564 30.300 0.024 0.000 1.387 37 R HN -0.312 7.969 8.270 0.018 0.000 0.580 38 E N 0.960 121.166 120.200 0.010 0.000 2.249 38 E HA 0.035 4.389 4.350 0.006 0.000 0.280 38 E C -0.569 176.026 176.600 -0.009 0.000 1.016 38 E CA -0.695 55.707 56.400 0.003 0.000 0.830 38 E CB 1.454 31.156 29.700 0.004 0.000 1.081 38 E HN -0.272 8.023 8.360 0.011 0.072 0.395 39 L N 1.850 123.060 121.223 -0.022 0.000 2.416 39 L HA 0.172 4.486 4.340 -0.042 0.000 0.262 39 L C -0.258 176.577 176.870 -0.057 0.000 1.093 39 L CA -0.642 54.171 54.840 -0.045 0.000 0.801 39 L CB 0.912 42.937 42.059 -0.058 0.000 1.191 39 L HN 0.117 8.336 8.230 -0.018 0.000 0.459 40 K N 0.622 120.969 120.400 -0.087 0.000 2.211 40 K HA 0.112 4.390 4.320 -0.070 0.000 0.237 40 K C -1.088 175.442 176.600 -0.116 0.000 1.002 40 K CA -1.162 55.071 56.287 -0.091 0.000 0.885 40 K CB 2.568 35.015 32.500 -0.088 0.000 1.136 40 K HN 0.096 8.279 8.250 -0.111 0.000 0.448 41 I N -0.430 120.082 120.570 -0.097 0.000 2.692 41 I HA -0.345 3.891 4.170 -0.095 -0.123 0.284 41 I C 1.414 177.458 176.117 -0.122 0.000 1.159 41 I CA -0.340 60.903 61.300 -0.094 0.000 1.423 41 I CB -0.786 37.177 38.000 -0.062 0.000 1.380 41 I HN -0.042 8.120 8.210 -0.079 0.000 0.580 42 G N 7.458 116.181 108.800 -0.129 0.000 2.353 42 G HA2 -0.469 3.413 3.960 -0.131 0.000 0.294 42 G HA3 -0.469 3.421 3.960 -0.117 0.000 0.294 42 G C -1.831 172.934 174.900 -0.225 0.000 1.077 42 G CA 0.363 45.377 45.100 -0.143 0.000 1.098 42 G HN 0.859 8.959 8.290 -0.119 0.119 0.511 43 D N -1.257 118.994 120.400 -0.249 0.000 2.863 43 D HA 0.105 4.454 4.640 -0.486 0.000 0.245 43 D C -0.761 175.398 176.300 -0.235 0.000 1.211 43 D CA -1.486 52.295 54.000 -0.365 0.000 0.888 43 D CB 2.548 43.086 40.800 -0.437 0.000 1.483 43 D HN -0.300 8.037 8.370 -0.199 -0.086 0.533 44 R N 4.050 124.436 120.500 -0.191 0.000 2.489 44 R HA 0.471 5.001 4.340 -0.098 -0.249 0.287 44 R C -0.099 176.156 176.300 -0.076 0.000 1.053 44 R CA 0.564 56.605 56.100 -0.098 0.000 1.036 44 R CB -0.136 30.142 30.300 -0.037 0.000 0.966 44 R HN 0.426 8.561 8.270 -0.226 0.000 0.432 45 V N -2.713 117.162 119.914 -0.065 0.000 3.114 45 V HA 0.375 4.508 4.120 -0.033 -0.033 0.308 45 V C -2.714 173.357 176.094 -0.038 0.000 1.168 45 V CA -1.599 60.671 62.300 -0.049 0.000 1.015 45 V CB 4.005 35.788 31.823 -0.065 0.000 1.050 45 V HN 0.222 8.370 8.190 -0.070 0.000 0.433 46 L N 2.486 123.692 121.223 -0.029 0.000 2.346 46 L HA 0.842 5.354 4.340 -0.024 -0.186 0.276 46 L C -1.861 174.992 176.870 -0.030 0.000 1.006 46 L CA -1.991 52.835 54.840 -0.023 0.000 0.817 46 L CB 4.137 46.188 42.059 -0.012 0.000 1.272 46 L HN 0.801 8.900 8.230 -0.025 0.116 0.421 47 V N -0.015 119.882 119.914 -0.028 0.000 2.380 47 V HA 0.548 4.643 4.120 -0.042 0.000 0.286 47 V C -0.407 175.674 176.094 -0.021 0.000 1.015 47 V CA -2.028 60.252 62.300 -0.034 0.000 0.834 47 V CB 0.835 32.632 31.823 -0.043 0.000 1.009 47 V HN 0.312 8.489 8.190 -0.023 0.000 0.428 48 G N 7.521 116.309 108.800 -0.019 0.000 2.299 48 G HA2 -0.311 3.643 3.960 -0.010 0.000 0.237 48 G HA3 -0.311 3.645 3.960 -0.008 0.000 0.237 48 G C -0.222 174.674 174.900 -0.006 0.000 1.027 48 G CA 0.242 45.336 45.100 -0.010 0.000 0.619 48 G HN 0.641 8.917 8.290 -0.023 0.000 0.513 49 G N -1.612 107.184 108.800 -0.006 0.000 2.145 49 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.176 49 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.176 49 G C -0.743 174.156 174.900 -0.001 0.000 1.013 49 G CA 0.085 45.183 45.100 -0.003 0.000 0.689 49 G HN 0.224 8.409 8.290 -0.009 0.099 0.506 50 T N -2.137 112.416 114.554 -0.001 0.000 3.680 50 T HA -0.034 4.317 4.350 0.002 0.000 0.299 50 T C -0.542 174.160 174.700 0.003 0.000 0.922 50 T CA 0.825 62.926 62.100 0.002 0.000 1.100 50 T CB 1.666 70.536 68.868 0.004 0.000 1.149 50 T HN -0.435 7.803 8.240 -0.004 0.000 0.507 51 K N 4.392 124.792 120.400 0.001 0.000 2.316 51 K HA 0.118 4.443 4.320 0.008 0.000 0.289 51 K C -2.269 174.326 176.600 -0.008 0.000 1.070 51 K CA -0.231 56.057 56.287 0.002 0.000 0.928 51 K CB 0.594 33.097 32.500 0.004 0.000 1.039 51 K HN -0.368 7.881 8.250 -0.001 0.000 0.480 52 A N 5.637 128.452 122.820 -0.009 0.000 2.332 52 A HA 1.004 5.533 4.320 -0.027 -0.225 0.300 52 A C -1.358 176.205 177.584 -0.034 0.000 1.153 52 A CA -1.442 50.582 52.037 -0.021 0.000 0.764 52 A CB 3.197 22.188 19.000 -0.016 0.000 1.174 52 A HN 0.393 8.542 8.150 -0.002 0.000 0.467 53 G N 1.711 110.479 108.800 -0.054 0.000 3.222 53 G HA2 0.912 4.827 3.960 -0.075 0.000 0.263 53 G HA3 0.912 4.918 3.960 -0.090 -0.100 0.263 53 G C -3.028 171.810 174.900 -0.104 0.000 1.312 53 G CA -1.105 43.947 45.100 -0.081 0.000 0.934 53 G HN -0.151 8.106 8.290 -0.055 0.000 0.577 54 V N -1.932 117.898 119.914 -0.140 0.000 2.789 54 V HA 0.390 4.628 4.120 -0.140 -0.203 0.311 54 V C -0.475 175.509 176.094 -0.184 0.000 1.073 54 V CA -1.714 60.495 62.300 -0.152 0.000 0.921 54 V CB 4.417 36.155 31.823 -0.143 0.000 1.009 54 V HN -0.457 7.636 8.190 -0.161 0.000 0.426 55 V N 6.367 126.183 119.914 -0.163 0.000 2.409 55 V HA -0.230 3.800 4.120 -0.151 0.000 0.270 55 V C 0.110 176.115 176.094 -0.148 0.000 1.019 55 V CA 1.995 64.206 62.300 -0.147 0.000 1.066 55 V CB -1.066 30.685 31.823 -0.120 0.000 1.021 55 V HN -0.079 8.079 8.190 -0.160 -0.064 0.476 56 R N 8.231 128.611 120.500 -0.200 0.000 2.087 56 R HA 0.141 4.414 4.340 -0.113 0.000 0.213 56 R C 0.346 176.690 176.300 0.074 0.000 1.137 56 R CA 1.028 57.030 56.100 -0.163 0.000 1.022 56 R CB 1.192 31.205 30.300 -0.478 0.000 0.920 56 R HN 0.108 8.216 8.270 -0.271 0.000 0.451 57 F N -1.002 118.946 119.950 -0.003 0.000 2.575 57 F HA 0.099 4.742 4.527 0.194 0.000 0.330 57 F C -2.162 173.771 175.800 0.221 0.000 1.056 57 F CA -0.957 57.182 58.000 0.232 0.000 0.964 57 F CB 3.824 43.169 39.000 0.575 0.000 1.258 57 F HN -0.283 8.064 8.300 0.078 0.000 0.484 58 L N 3.799 124.548 121.223 -0.792 0.000 2.661 58 L HA 0.385 4.707 4.340 -0.030 0.000 0.263 58 L C -2.161 174.355 176.870 -0.589 0.000 0.956 58 L CA -0.167 54.432 54.840 -0.402 0.000 0.918 58 L CB 2.353 44.284 42.059 -0.215 0.000 1.280 58 L HN 0.112 7.154 8.230 -1.979 0.000 0.416 59 G N 4.511 113.246 108.800 -0.108 0.000 2.474 59 G HA2 0.047 3.993 3.960 -0.023 0.000 0.234 59 G HA3 0.047 4.072 3.960 0.108 0.000 0.234 59 G C -3.161 171.867 174.900 0.213 0.000 1.204 59 G CA 0.613 45.746 45.100 0.055 0.000 0.939 59 G HN -0.294 8.091 8.290 0.158 0.000 0.491 60 E N 1.258 121.577 120.200 0.200 0.000 2.156 60 E HA 0.228 4.641 4.350 0.107 0.000 0.279 60 E C 0.373 177.000 176.600 0.045 0.000 0.965 60 E CA -0.754 55.710 56.400 0.105 0.000 0.789 60 E CB 1.369 31.098 29.700 0.048 0.000 1.098 60 E HN 0.029 8.514 8.360 0.208 0.000 0.397 61 T N 4.848 119.307 114.554 -0.159 0.000 2.698 61 T HA 0.024 4.185 4.350 -0.316 0.000 0.295 61 T C -0.154 174.286 174.700 -0.433 0.000 1.007 61 T CA -0.680 61.126 62.100 -0.491 0.000 0.980 61 T CB 0.563 68.674 68.868 -1.261 0.000 1.036 61 T HN 0.196 8.350 8.240 -0.143 0.000 0.526 62 D N -0.035 120.065 120.400 -0.501 0.000 2.514 62 D HA 0.094 4.608 4.640 -0.210 0.000 0.249 62 D C 1.141 177.270 176.300 -0.284 0.000 1.036 62 D CA 1.036 54.877 54.000 -0.266 0.000 0.911 62 D CB 1.045 41.793 40.800 -0.087 0.000 1.145 62 D HN 0.479 8.448 8.370 -0.669 0.000 0.495 63 F N -2.784 116.991 119.950 -0.292 0.000 2.293 63 F HA -0.011 4.407 4.527 -0.182 0.000 0.297 63 F C -0.246 175.374 175.800 -0.300 0.000 1.089 63 F CA 0.456 58.293 58.000 -0.271 0.000 1.377 63 F CB -0.299 38.523 39.000 -0.297 0.000 1.051 63 F HN -0.229 7.691 8.300 -0.634 0.000 0.511 64 A N 0.163 122.312 122.820 -1.119 0.000 2.257 64 A HA 0.074 4.223 4.320 -0.285 0.000 0.290 64 A C -0.919 176.473 177.584 -0.321 0.000 1.201 64 A CA -0.460 51.145 52.037 -0.720 0.000 0.863 64 A CB 1.425 19.540 19.000 -1.474 0.000 1.256 64 A HN -0.575 6.375 8.150 -2.001 0.000 0.506 65 K N -0.981 119.379 120.400 -0.067 0.000 2.469 65 K HA 0.104 4.390 4.320 -0.056 0.000 0.204 65 K C -0.456 176.186 176.600 0.070 0.000 1.047 65 K CA -0.361 55.926 56.287 -0.000 0.000 1.072 65 K CB 0.321 32.847 32.500 0.044 0.000 0.863 65 K HN 0.094 8.394 8.250 0.084 0.000 0.530 66 G N -0.689 108.201 108.800 0.149 0.000 3.058 66 G HA2 0.175 4.216 3.960 0.135 0.000 0.282 66 G HA3 0.175 4.313 3.960 0.296 0.000 0.282 66 G C -2.788 172.283 174.900 0.286 0.000 1.248 66 G CA -0.513 44.721 45.100 0.224 0.000 0.822 66 G HN -0.643 7.658 8.290 0.116 0.059 0.579 67 E N 0.648 121.034 120.200 0.309 0.000 2.081 67 E HA 0.288 4.790 4.350 0.253 0.000 0.281 67 E C -0.885 175.966 176.600 0.419 0.000 0.986 67 E CA -1.057 55.519 56.400 0.294 0.000 0.796 67 E CB 1.207 31.008 29.700 0.167 0.000 1.085 67 E HN 0.225 8.739 8.360 0.257 0.000 0.398 68 W N 3.809 125.150 121.300 0.067 0.000 2.576 68 W HA 0.172 4.879 4.660 0.079 0.000 0.360 68 W C -1.412 175.238 176.519 0.218 0.000 1.109 68 W CA -1.845 55.574 57.345 0.122 0.000 1.237 68 W CB 2.897 32.435 29.460 0.131 0.000 1.369 68 W HN -0.168 8.308 8.180 0.493 0.000 0.609 69 C N 0.250 119.797 119.300 0.412 0.000 2.271 69 C HA 0.323 4.976 4.460 0.322 0.000 0.323 69 C C -0.059 175.131 174.990 0.332 0.000 1.245 69 C CA -1.979 57.220 59.018 0.303 0.000 1.548 69 C CB 1.599 29.395 27.740 0.093 0.000 2.214 69 C HN 0.783 9.094 8.230 0.318 0.109 0.477 70 G N 7.774 116.820 108.800 0.410 0.000 2.494 70 G HA2 0.015 3.597 3.960 -0.830 0.000 0.297 70 G HA3 0.015 3.939 3.960 -0.060 0.000 0.297 70 G C -1.671 173.018 174.900 -0.351 0.000 0.971 70 G CA -0.025 44.943 45.100 -0.220 0.000 1.378 70 G HN 0.043 8.702 8.290 0.615 0.000 0.456 71 V N 5.911 125.625 119.914 -0.333 0.000 2.398 71 V HA 0.328 4.413 4.120 -0.341 -0.170 0.286 71 V C -0.947 174.933 176.094 -0.357 0.000 1.026 71 V CA -1.282 60.832 62.300 -0.309 0.000 0.868 71 V CB 1.535 33.263 31.823 -0.158 0.000 0.982 71 V HN -0.178 7.859 8.190 -0.255 0.000 0.443 72 E N 8.069 128.011 120.200 -0.431 0.000 2.194 72 E HA 0.071 4.408 4.350 -0.210 -0.113 0.284 72 E C -0.887 175.638 176.600 -0.125 0.000 1.035 72 E CA -1.374 54.850 56.400 -0.292 0.000 0.836 72 E CB 1.324 30.810 29.700 -0.356 0.000 1.070 72 E HN -0.200 7.884 8.360 -0.460 0.000 0.401 73 L N 6.889 128.110 121.223 -0.004 0.000 2.360 73 L HA -0.041 4.292 4.340 -0.011 0.000 0.276 73 L C 0.109 177.009 176.870 0.050 0.000 1.121 73 L CA -0.155 54.711 54.840 0.043 0.000 0.845 73 L CB -0.232 41.889 42.059 0.102 0.000 1.143 73 L HN 0.648 8.807 8.230 0.050 0.101 0.452 74 D N 0.433 120.815 120.400 -0.030 0.000 2.178 74 D HA -0.201 4.287 4.640 -0.253 0.000 0.202 74 D C 0.203 176.493 176.300 -0.017 0.000 0.974 74 D CA 1.611 55.543 54.000 -0.113 0.000 0.841 74 D CB 0.404 41.154 40.800 -0.083 0.000 0.953 74 D HN 0.015 8.369 8.370 -0.028 0.000 0.478 75 E N -1.664 118.618 120.200 0.137 0.000 2.250 75 E HA 0.328 4.829 4.350 0.250 0.000 0.265 75 E C -1.959 174.851 176.600 0.350 0.000 1.033 75 E CA -3.150 53.388 56.400 0.230 0.000 0.888 75 E CB 1.367 31.131 29.700 0.106 0.000 1.151 75 E HN -0.391 8.007 8.360 0.099 0.021 0.412 76 P HA 0.087 4.504 4.420 -0.390 -0.231 0.252 76 P C -1.335 175.937 177.300 -0.047 0.000 1.694 76 P CA 0.600 63.653 63.100 -0.078 0.000 1.163 76 P CB -0.591 31.053 31.700 -0.092 0.000 1.934 77 L N 0.934 122.150 121.223 -0.012 0.000 3.483 77 L HA 0.375 4.702 4.340 -0.022 0.000 0.327 77 L C -0.636 176.235 176.870 0.002 0.000 1.318 77 L CA -0.704 54.135 54.840 -0.002 0.000 0.979 77 L CB 0.640 42.714 42.059 0.025 0.000 1.404 77 L HN 0.112 8.333 8.230 0.032 0.028 0.615 78 G N -0.368 108.417 108.800 -0.025 0.000 2.782 78 G HA2 0.388 4.365 3.960 0.030 0.000 0.201 78 G HA3 0.388 4.433 3.960 0.024 -0.071 0.201 78 G C -1.118 173.767 174.900 -0.024 0.000 1.374 78 G CA -0.683 44.418 45.100 0.002 0.000 1.039 78 G HN -0.730 7.507 8.290 -0.087 0.000 0.576 79 K N -1.702 118.690 120.400 -0.013 0.000 3.080 79 K HA 0.204 4.495 4.320 -0.048 0.000 0.200 79 K C -0.367 176.214 176.600 -0.032 0.000 1.741 79 K CA 0.195 56.463 56.287 -0.033 0.000 1.386 79 K CB 3.104 35.583 32.500 -0.036 0.000 2.059 79 K HN -0.271 7.988 8.250 0.016 0.000 0.612 80 N N 0.053 118.749 118.700 -0.008 0.000 2.443 80 N HA 0.166 4.887 4.740 -0.031 0.000 0.293 80 N C -1.543 173.968 175.510 0.003 0.000 1.159 80 N CA -0.861 52.179 53.050 -0.017 0.000 0.904 80 N CB 2.387 40.858 38.487 -0.028 0.000 1.214 80 N HN -0.644 7.747 8.380 0.019 0.000 0.513 81 D N -3.495 116.894 120.400 -0.018 0.000 2.561 81 D HA 0.024 4.713 4.640 0.080 0.000 0.232 81 D C 0.386 176.633 176.300 -0.089 0.000 1.198 81 D CA -1.178 52.827 54.000 0.009 0.000 0.826 81 D CB -0.714 40.098 40.800 0.020 0.000 0.992 81 D HN 0.271 8.622 8.370 -0.032 0.000 0.490 82 G N -2.013 106.619 108.800 -0.280 0.000 2.284 82 G HA2 -0.367 2.670 3.960 -1.538 0.000 0.216 82 G HA3 -0.367 3.468 3.960 -0.562 -0.212 0.216 82 G C -1.658 173.075 174.900 -0.278 0.000 1.009 82 G CA 0.178 44.877 45.100 -0.670 0.000 0.625 82 G HN -0.399 7.876 8.290 -0.195 -0.102 0.501 83 A N 0.833 123.584 122.820 -0.115 0.000 2.331 83 A HA 0.508 5.038 4.320 0.047 -0.182 0.283 83 A C -0.313 177.265 177.584 -0.009 0.000 1.142 83 A CA -0.824 51.203 52.037 -0.017 0.000 0.812 83 A CB 1.661 20.646 19.000 -0.025 0.000 1.074 83 A HN -0.622 7.380 8.150 -0.112 0.081 0.497 84 V N 2.089 122.038 119.914 0.058 0.000 2.445 84 V HA 0.111 4.208 4.120 -0.038 0.000 0.283 84 V C -0.153 175.962 176.094 0.035 0.000 1.014 84 V CA -0.370 61.939 62.300 0.014 0.000 0.852 84 V CB 0.829 32.620 31.823 -0.053 0.000 1.021 84 V HN 0.920 9.071 8.190 0.139 0.122 0.435 85 A N 8.111 130.929 122.820 -0.004 0.000 2.832 85 A HA -0.315 3.995 4.320 -0.017 0.000 0.280 85 A C 0.159 177.740 177.584 -0.005 0.000 1.464 85 A CA 0.829 52.862 52.037 -0.006 0.000 0.804 85 A CB -1.349 17.651 19.000 -0.000 0.000 1.020 85 A HN 0.855 8.991 8.150 -0.022 0.000 0.563 86 G N -5.087 103.710 108.800 -0.005 0.000 2.279 86 G HA2 -0.269 3.679 3.960 -0.018 0.000 0.223 86 G HA3 -0.269 3.678 3.960 -0.020 0.000 0.223 86 G C -0.123 174.763 174.900 -0.024 0.000 1.015 86 G CA -0.223 44.867 45.100 -0.016 0.000 0.621 86 G HN 0.049 8.312 8.290 -0.002 0.026 0.506 87 T N 5.752 120.301 114.554 -0.008 0.000 2.814 87 T HA -0.075 4.202 4.350 -0.123 0.000 0.297 87 T C -1.047 173.626 174.700 -0.045 0.000 0.956 87 T CA 1.113 63.172 62.100 -0.068 0.000 1.123 87 T CB 0.490 69.312 68.868 -0.076 0.000 0.902 87 T HN -0.239 7.841 8.240 0.020 0.172 0.528 88 R N 5.882 126.270 120.500 -0.186 0.000 2.486 88 R HA 0.059 4.398 4.340 -0.002 0.000 0.286 88 R C -1.045 175.026 176.300 -0.382 0.000 0.999 88 R CA 0.209 56.225 56.100 -0.141 0.000 0.993 88 R CB 1.791 32.024 30.300 -0.113 0.000 1.084 88 R HN 0.454 8.592 8.270 -0.218 0.000 0.487 89 Y N 2.779 122.872 120.300 -0.346 0.000 3.183 89 Y HA 0.045 4.194 4.550 -0.668 0.000 0.200 89 Y C -0.789 175.002 175.900 -0.182 0.000 0.912 89 Y CA 0.607 58.413 58.100 -0.491 0.000 1.642 89 Y CB 2.284 40.463 38.460 -0.469 0.000 1.447 89 Y HN -0.138 8.131 8.280 -0.018 0.000 0.421 90 F N -3.852 116.194 119.950 0.159 0.000 2.547 90 F HA 0.299 4.895 4.527 0.114 0.000 0.316 90 F C -1.254 174.598 175.800 0.087 0.000 1.121 90 F CA -1.947 56.125 58.000 0.120 0.000 0.911 90 F CB 1.867 40.945 39.000 0.130 0.000 1.179 90 F HN -0.685 7.169 8.300 -0.744 0.000 0.443 91 Q N 5.236 125.174 119.800 0.230 0.000 2.323 91 Q HA 0.008 4.399 4.340 0.084 0.000 0.257 91 Q C -0.820 175.305 176.000 0.208 0.000 1.022 91 Q CA 0.297 56.190 55.803 0.149 0.000 0.919 91 Q CB -0.841 27.956 28.738 0.098 0.000 1.220 91 Q HN 0.341 8.752 8.270 0.234 0.000 0.427 92 C N 5.412 124.841 119.300 0.215 0.000 3.340 92 C HA 0.232 4.785 4.460 0.155 0.000 0.333 92 C C -1.657 173.447 174.990 0.190 0.000 1.464 92 C CA -1.845 57.304 59.018 0.218 0.000 1.337 92 C CB 3.451 31.389 27.740 0.330 0.000 1.740 92 C HN 0.233 8.560 8.230 0.161 0.000 0.450 93 Q N 1.184 121.119 119.800 0.227 0.000 2.340 93 Q HA 0.143 4.593 4.340 0.183 0.000 0.249 93 Q C -2.103 174.093 176.000 0.327 0.000 0.957 93 Q CA -1.193 54.783 55.803 0.289 0.000 0.882 93 Q CB 0.338 29.301 28.738 0.374 0.000 1.235 93 Q HN 0.275 8.657 8.270 0.187 0.000 0.439 94 P HA -0.156 4.278 4.420 0.023 0.000 0.268 94 P C -0.654 176.527 177.300 -0.198 0.000 1.208 94 P CA 0.487 63.590 63.100 0.005 0.000 0.777 94 P CB 0.301 31.988 31.700 -0.023 0.000 0.875 95 K N -3.994 116.284 120.400 -0.204 0.000 3.244 95 K HA -0.347 3.857 4.320 -0.194 0.000 0.270 95 K C -1.070 175.179 176.600 -0.584 0.000 1.016 95 K CA 1.531 57.605 56.287 -0.354 0.000 0.754 95 K CB -2.070 30.175 32.500 -0.425 0.000 1.326 95 K HN 0.590 8.780 8.250 -0.099 0.000 0.465 96 Y N -4.686 115.638 120.300 0.040 0.000 2.840 96 Y HA 0.220 4.781 4.550 0.018 0.000 0.252 96 Y C 0.632 176.570 175.900 0.063 0.000 1.150 96 Y CA 0.267 58.391 58.100 0.039 0.000 1.193 96 Y CB 2.719 41.204 38.460 0.042 0.000 1.386 96 Y HN -0.635 7.673 8.280 0.046 0.000 0.483 97 G N -0.462 108.527 108.800 0.315 0.000 2.335 97 G HA2 -0.024 4.157 3.960 0.368 0.000 0.268 97 G HA3 -0.024 4.323 3.960 0.560 -0.051 0.268 97 G C -2.816 172.204 174.900 0.200 0.000 1.228 97 G CA 0.976 46.317 45.100 0.402 0.000 0.968 97 G HN -0.296 8.179 8.290 0.308 0.000 0.459 98 L N 3.911 125.181 121.223 0.078 0.000 2.388 98 L HA 0.493 4.903 4.340 0.115 0.000 0.264 98 L C -2.289 174.544 176.870 -0.060 0.000 0.998 98 L CA -0.768 54.102 54.840 0.049 0.000 0.817 98 L CB 4.408 46.499 42.059 0.054 0.000 1.338 98 L HN -0.378 7.852 8.230 0.000 0.000 0.414 99 F N 2.406 122.516 119.950 0.266 0.000 2.493 99 F HA 0.261 5.014 4.527 0.377 0.000 0.329 99 F C -0.615 175.553 175.800 0.612 0.000 1.126 99 F CA -1.200 57.061 58.000 0.436 0.000 0.937 99 F CB 3.247 42.545 39.000 0.497 0.000 1.146 99 F HN 0.010 8.541 8.300 0.384 0.000 0.442 100 A N 5.537 128.722 122.820 0.609 0.000 2.515 100 A HA 0.563 4.878 4.320 -0.008 0.000 0.298 100 A C -3.552 173.786 177.584 -0.410 0.000 1.059 100 A CA -2.651 49.426 52.037 0.066 0.000 0.698 100 A CB 2.210 21.179 19.000 -0.051 0.000 1.289 100 A HN 0.222 8.682 8.150 0.516 0.000 0.404 101 P HA 0.017 3.627 4.420 -1.350 0.000 0.268 101 P C 0.759 177.604 177.300 -0.757 0.000 1.204 101 P CA -0.515 61.771 63.100 -1.356 0.000 0.768 101 P CB 0.078 30.749 31.700 -1.714 0.000 0.842 102 V N 0.758 120.423 119.914 -0.415 0.000 2.282 102 V HA -0.415 3.612 4.120 -0.155 0.000 0.249 102 V C 1.732 177.696 176.094 -0.216 0.000 1.057 102 V CA 4.508 66.688 62.300 -0.200 0.000 1.032 102 V CB -0.784 31.014 31.823 -0.042 0.000 0.645 102 V HN -0.455 7.551 8.190 -0.306 0.000 0.447 103 H N -4.008 114.992 119.070 -0.116 0.000 2.457 103 H HA -0.186 4.332 4.556 -0.062 0.000 0.297 103 H C 1.347 176.616 175.328 -0.099 0.000 1.092 103 H CA 2.326 58.320 56.048 -0.090 0.000 1.309 103 H CB -1.191 28.523 29.762 -0.080 0.000 1.382 103 H HN 0.353 8.504 8.280 -0.214 0.000 0.535 104 K N -2.493 117.583 120.400 -0.540 0.000 2.314 104 K HA 0.020 4.257 4.320 -0.138 0.000 0.198 104 K C -0.183 176.295 176.600 -0.204 0.000 1.045 104 K CA 0.502 56.599 56.287 -0.317 0.000 0.988 104 K CB 0.882 33.113 32.500 -0.447 0.000 0.783 104 K HN -0.526 6.955 8.250 -1.017 0.159 0.484 105 V N 0.223 120.010 119.914 -0.212 0.000 2.508 105 V HA -0.131 3.920 4.120 -0.114 0.000 0.281 105 V C 0.112 176.160 176.094 -0.077 0.000 1.041 105 V CA 0.437 62.660 62.300 -0.127 0.000 1.016 105 V CB -0.167 31.585 31.823 -0.118 0.000 0.984 105 V HN -0.598 7.257 8.190 -0.284 0.165 0.478 106 T N 8.338 122.860 114.554 -0.054 0.000 2.895 106 T HA 0.282 4.617 4.350 -0.025 0.000 0.283 106 T C -0.951 173.736 174.700 -0.021 0.000 1.014 106 T CA -1.171 60.911 62.100 -0.030 0.000 1.037 106 T CB 1.842 70.697 68.868 -0.021 0.000 1.006 106 T HN 0.254 8.460 8.240 -0.056 0.000 0.468 107 K N 4.863 125.261 120.400 -0.004 0.000 2.118 107 K HA 0.057 4.374 4.320 -0.005 0.000 0.267 107 K C -0.052 176.564 176.600 0.027 0.000 0.991 107 K CA -0.522 55.772 56.287 0.012 0.000 0.916 107 K CB 1.206 33.727 32.500 0.035 0.000 1.041 107 K HN 0.413 8.664 8.250 0.000 0.000 0.455 108 I N -1.586 119.008 120.570 0.041 0.000 3.883 108 I HA 0.427 4.616 4.170 0.032 0.000 0.305 108 I C 0.067 176.231 176.117 0.079 0.000 1.247 108 I CA -0.322 61.005 61.300 0.045 0.000 1.350 108 I CB 1.507 39.525 38.000 0.030 0.000 1.194 108 I HN 0.262 8.497 8.210 0.041 0.000 0.441 109 G N 0.871 109.763 108.800 0.155 0.000 2.406 109 G HA2 -0.239 3.900 3.960 0.298 0.000 0.680 109 G HA3 -0.239 3.785 3.960 0.106 0.000 0.680 109 G C -2.284 172.829 174.900 0.355 0.000 1.338 109 G CA -0.622 44.612 45.100 0.224 0.000 0.941 109 G HN -0.503 7.882 8.290 0.158 0.000 0.633 110 F N -3.179 116.762 119.950 -0.015 0.000 2.672 110 F HA 0.428 4.945 4.527 -0.016 0.000 0.311 110 F C -2.356 173.436 175.800 -0.013 0.000 1.113 110 F CA -3.135 54.855 58.000 -0.016 0.000 0.996 110 F CB 0.290 39.279 39.000 -0.018 0.000 1.286 110 F HN -0.339 7.921 8.300 -0.066 0.000 0.441 111 P HA 0.270 4.588 4.420 -0.169 0.000 0.282 111 P C -1.509 175.733 177.300 -0.096 0.000 1.274 111 P CA 0.194 63.232 63.100 -0.103 0.000 0.770 111 P CB 0.641 32.327 31.700 -0.023 0.000 0.867 112 S N 1.603 117.190 115.700 -0.188 0.000 6.368 112 S HA -0.081 4.366 4.470 -0.039 0.000 0.099 112 S C -0.458 174.066 174.600 -0.126 0.000 1.212 112 S CA 0.868 59.003 58.200 -0.107 0.000 1.376 112 S CB 0.510 63.697 63.200 -0.021 0.000 1.894 112 S HN 0.409 8.572 8.310 -0.244 0.000 0.547 113 T N 5.489 119.916 114.554 -0.210 0.000 3.414 113 T HA 0.100 4.399 4.350 -0.086 0.000 0.304 113 T C 0.617 175.233 174.700 -0.139 0.000 1.241 113 T CA -0.446 61.568 62.100 -0.143 0.000 1.076 113 T CB -0.715 68.071 68.868 -0.137 0.000 1.134 113 T HN 0.196 8.214 8.240 -0.371 0.000 0.759 114 T N 9.145 123.641 114.554 -0.097 0.000 2.866 114 T HA 0.171 4.463 4.350 -0.096 0.000 0.250 114 T C -0.495 174.170 174.700 -0.058 0.000 1.033 114 T CA 1.356 63.408 62.100 -0.080 0.000 1.145 114 T CB -1.098 67.733 68.868 -0.063 0.000 0.866 114 T HN -0.319 7.873 8.240 -0.080 0.000 0.434 115 P HA -0.143 4.259 4.420 -0.029 0.000 0.215 115 P C -0.736 176.544 177.300 -0.032 0.000 1.157 115 P CA 1.000 64.080 63.100 -0.033 0.000 0.874 115 P CB -0.150 31.535 31.700 -0.026 0.000 0.790 116 A N -2.997 119.801 122.820 -0.036 0.000 2.993 116 A HA -0.072 4.234 4.320 -0.024 0.000 0.281 116 A C 0.167 177.729 177.584 -0.037 0.000 1.847 116 A CA 0.557 52.575 52.037 -0.032 0.000 1.470 116 A CB -1.261 17.721 19.000 -0.031 0.000 1.028 116 A HN 0.130 8.255 8.150 -0.041 0.000 0.604 117 K N 3.763 124.144 120.400 -0.031 0.000 2.365 117 K HA 0.033 4.331 4.320 -0.037 0.000 0.195 117 K C 0.258 176.844 176.600 -0.022 0.000 1.079 117 K CA -0.274 55.995 56.287 -0.031 0.000 0.979 117 K CB 1.370 33.852 32.500 -0.030 0.000 0.929 117 K HN 0.391 8.597 8.250 -0.026 0.028 0.523 118 A N -0.330 122.480 122.820 -0.018 0.000 2.815 118 A HA -0.327 3.986 4.320 -0.011 0.000 0.292 118 A C -1.198 176.379 177.584 -0.012 0.000 1.457 118 A CA 1.053 53.082 52.037 -0.013 0.000 0.735 118 A CB -1.488 17.505 19.000 -0.011 0.000 1.056 118 A HN 0.234 8.373 8.150 -0.018 0.000 0.474 119 K N -1.505 118.888 120.400 -0.012 0.000 2.739 119 K HA 0.046 4.361 4.320 -0.009 0.000 0.288 119 K C -1.298 175.295 176.600 -0.011 0.000 1.142 119 K CA -0.042 56.238 56.287 -0.011 0.000 1.060 119 K CB 1.712 34.204 32.500 -0.012 0.000 1.338 119 K HN -0.013 8.229 8.250 -0.013 0.000 0.514 120 A N 3.620 126.434 122.820 -0.009 0.000 2.409 120 A HA 0.051 4.366 4.320 -0.009 0.000 0.262 120 A C -0.892 176.687 177.584 -0.008 0.000 1.113 120 A CA 0.145 52.177 52.037 -0.008 0.000 0.790 120 A CB 0.634 19.630 19.000 -0.007 0.000 1.046 120 A HN 0.197 8.342 8.150 -0.008 0.000 0.496 121 N N 1.793 120.488 118.700 -0.008 0.000 2.804 121 N HA -0.041 4.695 4.740 -0.007 0.000 0.250 121 N C -0.343 175.163 175.510 -0.007 0.000 1.024 121 N CA 0.983 54.028 53.050 -0.007 0.000 0.995 121 N CB 0.893 39.374 38.487 -0.008 0.000 1.690 121 N HN 0.663 9.038 8.380 -0.008 0.000 0.515 122 A N -1.337 121.479 122.820 -0.007 0.000 1.544 122 A HA 0.057 4.373 4.320 -0.006 0.000 0.206 122 A C -0.955 176.625 177.584 -0.007 0.000 1.895 122 A CA 0.017 52.050 52.037 -0.006 0.000 1.585 122 A CB 0.218 19.214 19.000 -0.006 0.000 1.485 122 A HN 0.116 8.261 8.150 -0.008 0.000 0.342 123 V N -1.446 118.463 119.914 -0.007 0.000 3.134 123 V HA 0.452 4.568 4.120 -0.007 0.000 0.313 123 V C -0.895 175.194 176.094 -0.009 0.000 1.069 123 V CA -1.627 60.668 62.300 -0.008 0.000 1.048 123 V CB 0.276 32.094 31.823 -0.008 0.000 1.119 123 V HN -0.455 7.730 8.190 -0.008 0.000 0.461 124 R N 1.567 122.062 120.500 -0.009 0.000 2.316 124 R HA 0.026 4.360 4.340 -0.010 0.000 0.314 124 R C -0.357 175.936 176.300 -0.012 0.000 1.069 124 R CA 0.168 56.262 56.100 -0.010 0.000 0.959 124 R CB 0.027 30.321 30.300 -0.009 0.000 0.987 124 R HN 0.292 8.557 8.270 -0.008 0.000 0.446 125 R N 0.815 121.307 120.500 -0.014 0.000 1.709 125 R HA -0.336 3.992 4.340 -0.019 0.000 0.388 125 R C -1.722 174.568 176.300 -0.017 0.000 1.255 125 R CA 0.174 56.264 56.100 -0.017 0.000 1.080 125 R CB -1.144 29.145 30.300 -0.018 0.000 3.200 125 R HN 0.305 8.567 8.270 -0.013 0.000 0.488 126 V N 1.802 121.705 119.914 -0.018 0.000 2.686 126 V HA 0.017 4.128 4.120 -0.015 0.000 0.295 126 V C -0.561 175.521 176.094 -0.020 0.000 1.057 126 V CA -0.105 62.185 62.300 -0.017 0.000 1.012 126 V CB 1.096 32.910 31.823 -0.016 0.000 1.006 126 V HN -0.049 8.129 8.190 -0.019 0.000 0.477 127 M N 8.771 128.360 119.600 -0.017 0.000 2.800 127 M HA 0.058 4.526 4.480 -0.021 0.000 0.245 127 M C -1.907 174.384 176.300 -0.015 0.000 1.158 127 M CA 0.291 55.580 55.300 -0.019 0.000 0.810 127 M CB 0.470 33.057 32.600 -0.021 0.000 3.019 127 M HN 0.066 8.347 8.290 -0.015 0.000 0.381 128 A N 5.428 128.240 122.820 -0.014 0.000 2.745 128 A HA 0.491 4.804 4.320 -0.011 0.000 0.301 128 A C -0.056 177.521 177.584 -0.011 0.000 1.188 128 A CA 0.319 52.349 52.037 -0.012 0.000 0.746 128 A CB 0.549 19.543 19.000 -0.010 0.000 1.207 128 A HN 0.093 8.234 8.150 -0.015 0.000 0.432 129 T N 0.773 115.320 114.554 -0.011 0.000 2.849 129 T HA 0.088 4.431 4.350 -0.011 0.000 0.276 129 T C 0.075 174.770 174.700 -0.009 0.000 0.971 129 T CA -1.177 60.917 62.100 -0.010 0.000 0.949 129 T CB 0.492 69.354 68.868 -0.011 0.000 1.093 129 T HN -0.449 7.784 8.240 -0.012 0.000 0.545 130 T N 2.701 117.250 114.554 -0.008 0.000 2.737 130 T HA -0.017 4.329 4.350 -0.006 0.000 0.296 130 T C -0.121 174.576 174.700 -0.006 0.000 0.922 130 T CA 0.274 62.370 62.100 -0.006 0.000 1.079 130 T CB 0.460 69.325 68.868 -0.006 0.000 0.892 130 T HN -0.081 8.154 8.240 -0.008 0.000 0.514 131 S N 7.507 123.204 115.700 -0.005 0.000 2.671 131 S HA -0.221 4.246 4.470 -0.005 0.000 0.331 131 S C -0.500 174.097 174.600 -0.004 0.000 1.182 131 S CA 0.593 58.790 58.200 -0.005 0.000 1.276 131 S CB -0.505 62.692 63.200 -0.005 0.000 1.360 131 S HN 0.507 8.813 8.310 -0.005 0.000 0.563 132 A N 4.817 127.634 122.820 -0.004 0.000 2.312 132 A HA 0.377 4.695 4.320 -0.003 0.000 0.310 132 A C -0.944 176.638 177.584 -0.003 0.000 1.139 132 A CA -0.670 51.365 52.037 -0.004 0.000 0.886 132 A CB 0.671 19.669 19.000 -0.004 0.000 1.350 132 A HN -0.313 7.834 8.150 -0.005 0.000 0.479 133 S N -1.902 113.796 115.700 -0.003 0.000 2.527 133 S HA 0.051 4.519 4.470 -0.002 0.000 0.227 133 S C -0.083 174.516 174.600 -0.002 0.000 1.059 133 S CA 0.661 58.860 58.200 -0.002 0.000 0.919 133 S CB 0.254 63.453 63.200 -0.002 0.000 0.805 133 S HN 0.035 8.343 8.310 -0.003 0.000 0.500 134 L N 2.323 123.545 121.223 -0.002 0.000 2.262 134 L HA 0.100 4.439 4.340 -0.001 0.000 0.288 134 L C -0.444 176.424 176.870 -0.002 0.000 1.035 134 L CA 0.073 54.911 54.840 -0.002 0.000 0.820 134 L CB 1.074 43.133 42.059 -0.001 0.000 1.204 134 L HN -0.210 8.018 8.230 -0.002 0.000 0.424 135 K N 4.580 124.979 120.400 -0.002 0.000 2.161 135 K HA -0.064 4.254 4.320 -0.003 0.000 0.205 135 K C 1.201 177.800 176.600 -0.001 0.000 1.035 135 K CA 1.310 57.596 56.287 -0.002 0.000 0.970 135 K CB 0.524 33.023 32.500 -0.002 0.000 0.866 135 K HN 0.475 8.724 8.250 -0.002 0.000 0.461 136 R N -3.741 116.759 120.500 -0.001 0.000 3.359 136 R HA 0.091 4.431 4.340 -0.000 0.000 0.098 136 R C -0.906 175.394 176.300 0.000 0.000 0.779 136 R CA -0.014 56.086 56.100 -0.000 0.000 1.967 136 R CB 1.544 31.844 30.300 0.000 0.000 1.617 136 R HN 0.041 8.310 8.270 -0.001 0.000 0.469 137 S N -1.850 113.850 115.700 0.000 0.000 2.542 137 S HA 0.368 4.838 4.470 0.001 0.000 0.276 137 S C -2.111 172.490 174.600 0.001 0.000 1.148 137 S CA -1.827 56.374 58.200 0.001 0.000 0.886 137 S CB 1.145 64.346 63.200 0.001 0.000 1.109 137 S HN -0.491 7.820 8.310 0.000 0.000 0.458 138 P HA -0.059 4.361 4.420 0.000 0.000 0.217 138 P C -0.111 177.190 177.300 0.001 0.000 1.148 138 P CA 1.176 64.276 63.100 0.000 0.000 0.828 138 P CB 0.326 32.026 31.700 0.001 0.000 0.783 139 S N -2.268 113.433 115.700 0.001 0.000 2.356 139 S HA -0.227 4.244 4.470 0.001 0.000 0.223 139 S C -0.023 174.578 174.600 0.001 0.000 1.032 139 S CA 1.458 59.659 58.200 0.001 0.000 1.005 139 S CB 0.154 63.355 63.200 0.002 0.000 0.867 139 S HN 0.090 8.375 8.310 0.001 0.025 0.449 140 A N 0.513 123.333 122.820 0.001 0.000 2.488 140 A HA -0.002 4.319 4.320 0.001 0.000 0.249 140 A C -1.540 176.045 177.584 0.001 0.000 1.083 140 A CA 0.769 52.807 52.037 0.001 0.000 0.768 140 A CB 0.319 19.320 19.000 0.002 0.000 1.017 140 A HN -0.668 7.483 8.150 0.001 0.000 0.496 141 S N 0.932 116.632 115.700 0.001 0.000 2.671 141 S HA 0.150 4.620 4.470 -0.000 0.000 0.277 141 S C -1.029 173.571 174.600 0.000 0.000 1.165 141 S CA -0.732 57.468 58.200 -0.000 0.000 0.822 141 S CB 1.459 64.659 63.200 -0.000 0.000 1.150 141 S HN -0.331 7.980 8.310 0.001 0.000 0.479 142 S N 0.722 116.421 115.700 -0.001 0.000 2.694 142 S HA 0.268 4.738 4.470 0.001 0.000 0.278 142 S C -0.918 173.682 174.600 -0.000 0.000 1.152 142 S CA -0.580 57.619 58.200 -0.001 0.000 1.010 142 S CB 0.395 63.594 63.200 -0.002 0.000 1.104 142 S HN 0.054 8.363 8.310 -0.001 0.000 0.547 143 L N 1.598 122.821 121.223 -0.000 0.000 2.422 143 L HA 0.137 4.477 4.340 -0.000 0.000 0.256 143 L C -0.151 176.718 176.870 -0.001 0.000 1.202 143 L CA 0.222 55.062 54.840 -0.000 0.000 1.119 143 L CB -1.326 40.733 42.059 0.001 0.000 1.383 143 L HN 0.454 8.684 8.230 -0.000 0.000 0.411 144 S N 3.202 118.902 115.700 -0.001 0.000 2.620 144 S HA 0.030 4.498 4.470 -0.002 0.000 0.234 144 S C 0.117 174.716 174.600 -0.001 0.000 1.064 144 S CA 0.018 58.217 58.200 -0.002 0.000 0.920 144 S CB 0.733 63.932 63.200 -0.002 0.000 0.826 144 S HN 0.313 8.588 8.310 -0.001 0.034 0.557 145 S N -0.960 114.739 115.700 -0.001 0.000 2.558 145 S HA 0.113 4.582 4.470 -0.001 0.000 0.277 145 S C -1.656 172.943 174.600 -0.001 0.000 1.143 145 S CA 0.887 59.086 58.200 -0.001 0.000 0.865 145 S CB 0.974 64.174 63.200 -0.001 0.000 1.102 145 S HN -0.399 7.910 8.310 -0.001 0.000 0.454 146 M N 2.641 122.240 119.600 -0.001 0.000 2.843 146 M HA 0.339 4.818 4.480 -0.001 0.000 0.273 146 M C -1.260 175.040 176.300 -0.001 0.000 1.286 146 M CA -0.869 54.431 55.300 -0.001 0.000 0.807 146 M CB 1.486 34.085 32.600 -0.002 0.000 1.684 146 M HN 0.129 8.418 8.290 -0.001 0.000 0.458 147 S N 1.570 117.270 115.700 -0.001 0.000 2.400 147 S HA 0.248 4.718 4.470 -0.000 0.000 0.295 147 S C -0.422 174.177 174.600 -0.000 0.000 1.113 147 S CA -0.143 58.057 58.200 -0.000 0.000 1.064 147 S CB 0.101 63.301 63.200 0.000 0.000 0.990 147 S HN 0.104 8.414 8.310 -0.001 0.000 0.502 148 S N 5.193 120.893 115.700 -0.001 0.000 2.707 148 S HA 0.156 4.625 4.470 -0.001 0.000 0.276 148 S C -0.948 173.652 174.600 -0.000 0.000 1.179 148 S CA -0.542 57.658 58.200 -0.001 0.000 0.992 148 S CB 0.586 63.786 63.200 -0.001 0.000 1.030 148 S HN 0.081 8.391 8.310 -0.000 0.000 0.554 149 V N -0.618 119.296 119.914 -0.000 0.000 2.567 149 V HA 0.253 4.374 4.120 0.001 0.000 0.289 149 V C -0.707 175.387 176.094 0.001 0.000 1.049 149 V CA -0.577 61.724 62.300 0.001 0.000 0.969 149 V CB 0.625 32.449 31.823 0.001 0.000 0.995 149 V HN -0.125 8.065 8.190 -0.001 0.000 0.471 150 A N 6.801 129.622 122.820 0.001 0.000 2.488 150 A HA 0.417 4.737 4.320 0.001 0.000 0.298 150 A C -0.901 176.684 177.584 0.002 0.000 1.044 150 A CA -0.000 52.038 52.037 0.001 0.000 0.693 150 A CB 1.131 20.132 19.000 0.001 0.000 1.272 150 A HN 0.085 8.236 8.150 0.001 0.000 0.402 151 S N 1.819 117.520 115.700 0.002 0.000 2.636 151 S HA 0.036 4.507 4.470 0.002 0.000 0.266 151 S C -1.257 173.344 174.600 0.002 0.000 1.147 151 S CA -0.421 57.780 58.200 0.002 0.000 0.815 151 S CB 0.987 64.189 63.200 0.002 0.000 1.119 151 S HN -0.061 8.250 8.310 0.002 0.000 0.470 152 S N 0.701 116.402 115.700 0.002 0.000 2.565 152 S HA 0.204 4.675 4.470 0.002 0.000 0.274 152 S C -0.582 174.020 174.600 0.002 0.000 1.309 152 S CA -0.109 58.092 58.200 0.002 0.000 1.043 152 S CB 0.463 63.664 63.200 0.002 0.000 0.939 152 S HN -0.016 8.296 8.310 0.002 0.000 0.504 153 V N 3.984 123.899 119.914 0.002 0.000 2.447 153 V HA 0.113 4.235 4.120 0.002 0.000 0.292 153 V C -0.239 175.856 176.094 0.002 0.000 1.021 153 V CA 0.403 62.705 62.300 0.002 0.000 0.850 153 V CB 1.652 33.476 31.823 0.002 0.000 1.005 153 V HN 0.289 8.480 8.190 0.002 0.000 0.426 154 S N 6.486 122.188 115.700 0.002 0.000 2.502 154 S HA -0.034 4.437 4.470 0.002 0.000 0.228 154 S C -0.148 174.453 174.600 0.002 0.000 1.061 154 S CA 0.110 58.311 58.200 0.002 0.000 0.935 154 S CB 0.596 63.797 63.200 0.002 0.000 0.809 154 S HN 0.526 8.838 8.310 0.002 0.000 0.510 155 S N 0.825 116.527 115.700 0.002 0.000 3.551 155 S HA -0.140 4.332 4.470 0.003 0.000 0.547 155 S C -0.845 173.756 174.600 0.003 0.000 0.699 155 S CA 1.099 59.301 58.200 0.003 0.000 1.399 155 S CB -0.417 62.784 63.200 0.003 0.000 0.922 155 S HN 0.124 8.436 8.310 0.003 0.000 0.818 156 R N 2.573 123.074 120.500 0.003 0.000 3.154 156 R HA 0.184 4.525 4.340 0.002 0.000 0.260 156 R C -2.356 173.946 176.300 0.003 0.000 1.515 156 R CA -0.971 55.131 56.100 0.002 0.000 0.997 156 R CB 1.825 32.126 30.300 0.002 0.000 1.437 156 R HN -0.069 8.203 8.270 0.003 0.000 0.398 157 P HA 0.250 4.672 4.420 0.003 0.000 0.267 157 P C -0.776 176.525 177.300 0.002 0.000 1.328 157 P CA -0.289 62.813 63.100 0.003 0.000 0.990 157 P CB -0.004 31.697 31.700 0.003 0.000 1.168 158 S N 3.693 119.395 115.700 0.002 0.000 2.475 158 S HA 0.049 4.520 4.470 0.002 0.000 0.224 158 S C 0.608 175.209 174.600 0.002 0.000 1.042 158 S CA 1.887 60.089 58.200 0.002 0.000 0.935 158 S CB 0.704 63.905 63.200 0.002 0.000 0.801 158 S HN 0.222 8.534 8.310 0.002 0.000 0.509 159 R N -0.043 120.459 120.500 0.002 0.000 2.191 159 R HA 0.157 4.498 4.340 0.002 0.000 0.196 159 R C -0.375 175.927 176.300 0.002 0.000 0.991 159 R CA 0.005 56.107 56.100 0.002 0.000 1.075 159 R CB 0.697 30.998 30.300 0.002 0.000 1.040 159 R HN 0.068 8.339 8.270 0.002 0.000 0.526 160 T N -1.841 112.714 114.554 0.003 0.000 2.802 160 T HA -0.027 4.325 4.350 0.003 0.000 0.305 160 T C 0.445 175.147 174.700 0.003 0.000 1.053 160 T CA 0.393 62.494 62.100 0.003 0.000 1.058 160 T CB 0.810 69.680 68.868 0.003 0.000 0.988 160 T HN -0.721 7.520 8.240 0.003 0.000 0.539 161 G N 0.016 108.818 108.800 0.003 0.000 5.515 161 G HA2 -0.067 3.895 3.960 0.003 0.000 0.198 161 G HA3 -0.067 3.895 3.960 0.003 0.000 0.198 161 G C -1.115 173.787 174.900 0.003 0.000 0.858 161 G CA -0.071 45.031 45.100 0.003 0.000 0.634 161 G HN 0.067 8.359 8.290 0.003 0.000 0.290 162 L N 2.339 123.564 121.223 0.004 0.000 2.512 162 L HA 0.300 4.642 4.340 0.003 0.000 0.247 162 L C -0.485 176.387 176.870 0.004 0.000 1.204 162 L CA -0.973 53.869 54.840 0.004 0.000 1.153 162 L CB -0.920 41.142 42.059 0.004 0.000 1.415 162 L HN -0.073 8.159 8.230 0.004 0.000 0.406 163 L N 1.435 122.660 121.223 0.004 0.000 1.988 163 L HA -0.093 4.250 4.340 0.004 0.000 0.207 163 L C 0.811 177.684 176.870 0.004 0.000 1.071 163 L CA 1.118 55.960 54.840 0.004 0.000 0.744 163 L CB -0.595 41.466 42.059 0.003 0.000 0.893 163 L HN -0.257 7.928 8.230 0.003 0.047 0.433 164 T N -1.851 112.705 114.554 0.004 0.000 2.841 164 T HA -0.002 4.351 4.350 0.004 0.000 0.283 164 T C -0.526 174.176 174.700 0.004 0.000 1.000 164 T CA -0.370 61.733 62.100 0.004 0.000 0.977 164 T CB 1.015 69.885 68.868 0.003 0.000 0.979 164 T HN -0.291 7.951 8.240 0.003 0.000 0.446 165 E N 5.490 125.693 120.200 0.004 0.000 2.248 165 E HA 0.188 4.540 4.350 0.004 0.000 0.272 165 E C -0.172 176.430 176.600 0.004 0.000 1.008 165 E CA -0.357 56.046 56.400 0.004 0.000 0.856 165 E CB 1.624 31.327 29.700 0.005 0.000 1.120 165 E HN 0.151 8.514 8.360 0.005 0.000 0.397 166 T N -1.767 112.788 114.554 0.003 0.000 3.176 166 T HA 0.049 4.401 4.350 0.002 0.000 0.259 166 T C 0.840 175.541 174.700 0.002 0.000 0.978 166 T CA 0.456 62.557 62.100 0.002 0.000 1.050 166 T CB 0.566 69.435 68.868 0.002 0.000 1.136 166 T HN -0.018 8.224 8.240 0.003 0.000 0.465 167 S N 2.722 118.423 115.700 0.002 0.000 2.315 167 S HA -0.010 4.460 4.470 0.001 0.000 0.211 167 S C 0.889 175.490 174.600 0.003 0.000 1.029 167 S CA 0.886 59.087 58.200 0.002 0.000 0.956 167 S CB 1.400 64.600 63.200 0.002 0.000 0.918 167 S HN -0.065 8.333 8.310 0.002 -0.086 0.470 168 G N 3.614 112.416 108.800 0.004 0.000 2.798 168 G HA2 -0.149 3.815 3.960 0.006 0.000 0.658 168 G HA3 -0.149 3.814 3.960 0.005 0.000 0.658 168 G C -2.397 172.506 174.900 0.005 0.000 1.148 168 G CA -0.969 44.134 45.100 0.005 0.000 1.200 168 G HN -0.476 7.944 8.290 0.003 -0.128 0.519 169 P HA 0.225 4.647 4.420 0.004 0.000 0.272 169 P C -1.268 176.036 177.300 0.006 0.000 1.223 169 P CA -0.445 62.658 63.100 0.005 0.000 0.784 169 P CB 0.846 32.550 31.700 0.005 0.000 0.923 170 S N 0.977 116.680 115.700 0.005 0.000 3.472 170 S HA 0.008 4.483 4.470 0.009 0.000 0.247 170 S C 0.379 174.983 174.600 0.006 0.000 1.084 170 S CA 0.572 58.776 58.200 0.006 0.000 0.795 170 S CB 0.666 63.868 63.200 0.004 0.000 0.892 170 S HN 0.209 8.521 8.310 0.004 0.000 0.513 171 S N 2.085 117.787 115.700 0.003 0.000 2.461 171 S HA 0.163 4.636 4.470 0.004 0.000 0.322 171 S C 0.154 174.756 174.600 0.003 0.000 1.063 171 S CA 0.079 58.281 58.200 0.003 0.000 1.120 171 S CB -0.118 63.083 63.200 0.000 0.000 0.968 171 S HN -0.131 8.180 8.310 0.002 0.000 0.467 172 G N 0.000 108.803 108.800 0.004 0.000 5.446 172 G HA2 0.000 nan 3.960 nan 0.000 0.244 172 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 172 G CA 0.000 45.102 45.100 0.004 0.000 0.502 172 G HN 0.000 8.293 8.290 0.005 0.000 0.925