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 1v9v_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPKA TAQMEGRLQE FLTAYAPGAR LALADGVLGF IHHQIVELAR DATA SEQUENCE DCLAKSGENL VTSRYFLEMQ EKLERLLQDA HERSDSEEVS FIVQLVRKLL DATA SEQUENCE IIISRPARSG PSSG 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 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 2 S N 1.235 116.941 115.700 0.010 0.000 2.611 2 S HA 0.090 4.564 4.470 0.007 0.000 0.252 2 S C 0.347 174.950 174.600 0.005 0.000 1.369 2 S CA 0.644 58.848 58.200 0.007 0.000 0.975 2 S CB 0.770 63.974 63.200 0.007 0.000 0.937 2 S HN -0.215 8.101 8.310 0.011 0.000 0.584 3 S N 1.375 117.077 115.700 0.003 0.000 2.489 3 S HA 0.003 4.475 4.470 0.002 0.000 0.237 3 S C -0.101 174.500 174.600 0.001 0.000 1.220 3 S CA -0.046 58.155 58.200 0.002 0.000 1.231 3 S CB -0.267 62.934 63.200 0.000 0.000 0.900 3 S HN 0.164 8.475 8.310 0.002 0.000 0.492 4 G N 1.554 110.355 108.800 0.002 0.000 2.438 4 G HA2 -0.182 3.779 3.960 0.002 0.000 0.272 4 G HA3 -0.182 3.779 3.960 0.001 0.000 0.272 4 G C -0.684 174.217 174.900 0.000 0.000 0.991 4 G CA 0.078 45.179 45.100 0.001 0.000 1.348 4 G HN -0.147 8.066 8.290 0.003 0.079 0.483 5 S N 0.593 116.294 115.700 0.001 0.000 2.758 5 S HA 0.252 4.721 4.470 -0.002 0.000 0.292 5 S C 0.223 174.822 174.600 -0.000 0.000 1.131 5 S CA -0.807 57.393 58.200 -0.001 0.000 0.997 5 S CB 1.891 65.091 63.200 -0.001 0.000 1.111 5 S HN -0.393 7.918 8.310 0.002 0.000 0.552 6 S N 2.186 117.886 115.700 -0.001 0.000 2.596 6 S HA 0.137 4.607 4.470 -0.000 0.000 0.248 6 S C -1.172 173.428 174.600 -0.000 0.000 1.162 6 S CA -0.173 58.026 58.200 -0.001 0.000 1.185 6 S CB -0.645 62.554 63.200 -0.002 0.000 0.833 6 S HN 0.137 8.445 8.310 -0.002 0.000 0.472 7 G N 0.991 109.792 108.800 0.001 0.000 2.750 7 G HA2 -0.197 3.765 3.960 0.003 0.000 0.686 7 G HA3 -0.197 3.764 3.960 0.002 0.000 0.686 7 G C -2.896 172.005 174.900 0.002 0.000 1.395 7 G CA -1.014 44.087 45.100 0.002 0.000 0.918 7 G HN -0.829 7.364 8.290 0.001 0.097 0.594 8 P HA 0.026 4.447 4.420 0.002 0.000 0.271 8 P C -0.687 176.615 177.300 0.003 0.000 1.216 8 P CA -0.650 62.452 63.100 0.004 0.000 0.771 8 P CB 0.789 32.494 31.700 0.008 0.000 0.864 9 K N 3.246 123.647 120.400 0.002 0.000 2.274 9 K HA 0.083 4.404 4.320 0.002 0.000 0.219 9 K C 0.482 177.084 176.600 0.003 0.000 1.058 9 K CA -0.031 56.257 56.287 0.001 0.000 0.920 9 K CB 0.605 33.105 32.500 -0.001 0.000 1.124 9 K HN 0.621 8.871 8.250 0.000 0.000 0.464 10 A N -0.512 122.310 122.820 0.003 0.000 2.309 10 A HA 0.289 4.614 4.320 0.008 0.000 0.298 10 A C -0.967 176.625 177.584 0.014 0.000 1.165 10 A CA -0.312 51.729 52.037 0.007 0.000 0.821 10 A CB 0.240 19.242 19.000 0.003 0.000 1.102 10 A HN 0.029 8.179 8.150 0.000 0.000 0.500 11 T N -0.104 114.462 114.554 0.020 0.000 4.331 11 T HA -0.532 3.835 4.350 0.028 0.000 0.323 11 T C -0.029 174.685 174.700 0.023 0.000 0.836 11 T CA 1.301 63.419 62.100 0.030 0.000 1.985 11 T CB -1.273 67.626 68.868 0.052 0.000 1.919 11 T HN 0.376 8.627 8.240 0.017 0.000 0.905 12 A N 0.022 122.852 122.820 0.015 0.000 1.841 12 A HA -0.330 4.166 4.320 0.015 -0.167 0.214 12 A C 1.180 178.771 177.584 0.012 0.000 1.195 12 A CA 2.602 54.647 52.037 0.013 0.000 0.611 12 A CB -0.209 18.797 19.000 0.009 0.000 0.835 12 A HN -0.055 8.072 8.150 0.013 0.031 0.443 13 Q N -1.135 118.670 119.800 0.008 0.000 2.142 13 Q HA -0.441 3.902 4.340 0.005 0.000 0.213 13 Q C 1.950 177.953 176.000 0.004 0.000 1.004 13 Q CA 3.138 58.944 55.803 0.005 0.000 0.883 13 Q CB -0.933 27.807 28.738 0.002 0.000 0.939 13 Q HN 0.189 8.464 8.270 0.008 0.000 0.413 14 M N -1.543 118.059 119.600 0.003 0.000 2.086 14 M HA -0.333 4.138 4.480 -0.015 0.000 0.261 14 M C 1.643 177.947 176.300 0.006 0.000 1.067 14 M CA 3.979 59.276 55.300 -0.004 0.000 1.116 14 M CB -0.614 31.982 32.600 -0.007 0.000 1.348 14 M HN -0.048 8.242 8.290 0.007 0.003 0.407 15 E N -1.512 118.700 120.200 0.019 0.000 2.048 15 E HA -0.486 3.886 4.350 0.036 0.000 0.202 15 E C 2.377 178.994 176.600 0.028 0.000 1.021 15 E CA 2.817 59.234 56.400 0.028 0.000 0.825 15 E CB -0.538 29.178 29.700 0.027 0.000 0.756 15 E HN -0.609 7.693 8.360 0.021 0.070 0.454 16 G N -2.794 106.019 108.800 0.021 0.000 2.596 16 G HA2 -0.374 3.835 3.960 0.022 0.000 0.223 16 G HA3 -0.374 3.594 3.960 0.015 0.000 0.223 16 G C 1.139 176.055 174.900 0.026 0.000 1.120 16 G CA 2.073 47.185 45.100 0.020 0.000 0.752 16 G HN -0.250 8.050 8.290 0.017 0.000 0.596 17 R N 1.506 122.020 120.500 0.023 0.000 2.075 17 R HA -0.355 4.001 4.340 0.028 0.000 0.230 17 R C 2.314 178.654 176.300 0.067 0.000 1.140 17 R CA 3.068 59.186 56.100 0.029 0.000 0.928 17 R CB -0.338 29.965 30.300 0.005 0.000 0.834 17 R HN -0.424 7.722 8.270 0.015 0.132 0.429 18 L N -1.275 119.985 121.223 0.061 0.000 2.151 18 L HA -0.467 3.950 4.340 0.129 0.000 0.215 18 L C 2.218 179.198 176.870 0.184 0.000 1.084 18 L CA 2.964 57.876 54.840 0.120 0.000 0.764 18 L CB -0.547 41.559 42.059 0.078 0.000 0.891 18 L HN -0.598 7.650 8.230 0.031 0.000 0.435 19 Q N -2.694 117.169 119.800 0.104 0.000 2.050 19 Q HA -0.397 3.992 4.340 0.080 0.000 0.202 19 Q C 2.653 178.687 176.000 0.057 0.000 0.980 19 Q CA 3.247 59.095 55.803 0.074 0.000 0.840 19 Q CB -0.395 28.368 28.738 0.042 0.000 0.898 19 Q HN -0.263 7.926 8.270 0.075 0.126 0.424 20 E N 0.398 120.628 120.200 0.050 0.000 2.204 20 E HA -0.280 4.055 4.350 -0.024 0.000 0.194 20 E C 2.049 178.638 176.600 -0.019 0.000 0.989 20 E CA 2.354 58.756 56.400 0.003 0.000 0.824 20 E CB -0.344 29.356 29.700 -0.000 0.000 0.756 20 E HN -0.341 7.969 8.360 0.057 0.084 0.477 21 F N 0.494 120.401 119.950 -0.072 0.000 2.095 21 F HA -0.391 4.041 4.527 -0.158 0.000 0.298 21 F C 1.198 176.965 175.800 -0.055 0.000 1.104 21 F CA 3.308 61.263 58.000 -0.075 0.000 1.232 21 F CB 0.082 39.088 39.000 0.010 0.000 0.987 21 F HN -0.314 8.002 8.300 0.228 0.121 0.475 22 L N -2.502 118.547 121.223 -0.290 0.000 2.072 22 L HA -0.215 3.909 4.340 -0.612 -0.151 0.205 22 L C 2.375 179.125 176.870 -0.200 0.000 1.079 22 L CA 2.411 57.050 54.840 -0.335 0.000 0.752 22 L CB -0.278 41.732 42.059 -0.082 0.000 0.906 22 L HN -0.755 7.506 8.230 0.052 0.000 0.436 23 T N -0.597 113.882 114.554 -0.126 0.000 2.869 23 T HA -0.385 3.931 4.350 -0.057 0.000 0.270 23 T C 0.782 175.406 174.700 -0.127 0.000 1.082 23 T CA 3.606 65.652 62.100 -0.090 0.000 1.123 23 T CB -0.246 68.586 68.868 -0.059 0.000 0.856 23 T HN -0.218 7.970 8.240 -0.088 0.000 0.499 24 A N -0.511 122.153 122.820 -0.259 0.000 2.085 24 A HA 0.103 4.311 4.320 -0.186 0.000 0.208 24 A C -0.303 177.112 177.584 -0.282 0.000 1.191 24 A CA 0.762 52.584 52.037 -0.357 0.000 0.799 24 A CB 1.549 20.178 19.000 -0.618 0.000 0.877 24 A HN -0.617 7.183 8.150 -0.323 0.156 0.473 25 Y N -1.418 118.793 120.300 -0.148 0.000 2.686 25 Y HA 0.072 4.679 4.550 0.095 0.000 0.331 25 Y C -2.457 173.469 175.900 0.043 0.000 0.996 25 Y CA -2.894 55.156 58.100 -0.083 0.000 1.293 25 Y CB -0.209 38.025 38.460 -0.377 0.000 1.092 25 Y HN -0.568 7.361 8.280 -0.408 0.107 0.524 26 A N 2.977 125.990 122.820 0.322 0.000 2.343 26 A HA 0.446 4.800 4.320 0.056 0.000 0.308 26 A C -3.224 174.501 177.584 0.235 0.000 1.092 26 A CA -3.592 48.545 52.037 0.168 0.000 0.751 26 A CB 1.902 20.944 19.000 0.069 0.000 1.203 26 A HN 0.164 8.522 8.150 0.347 0.000 0.452 27 P HA -0.028 4.548 4.420 0.260 0.000 0.271 27 P C 0.986 178.327 177.300 0.068 0.000 1.233 27 P CA 0.193 63.300 63.100 0.011 0.000 0.764 27 P CB -0.060 31.522 31.700 -0.197 0.000 0.825 28 G N 7.836 116.696 108.800 0.100 0.000 3.078 28 G HA2 -0.502 3.490 3.960 0.054 0.000 0.227 28 G HA3 -0.502 3.478 3.960 0.034 0.000 0.227 28 G C -0.055 174.878 174.900 0.056 0.000 1.306 28 G CA 1.056 46.191 45.100 0.058 0.000 0.841 28 G HN 0.825 9.207 8.290 0.154 0.000 0.530 29 A N 2.402 125.256 122.820 0.056 0.000 2.032 29 A HA -0.237 4.104 4.320 0.034 0.000 0.221 29 A C 0.457 178.072 177.584 0.052 0.000 1.165 29 A CA 1.984 54.048 52.037 0.046 0.000 0.645 29 A CB 0.029 19.052 19.000 0.040 0.000 0.807 29 A HN 0.072 8.155 8.150 0.057 0.101 0.453 30 R N -4.188 116.359 120.500 0.078 0.000 3.901 30 R HA 0.051 4.419 4.340 0.048 0.000 0.145 30 R C 0.042 176.382 176.300 0.065 0.000 1.166 30 R CA 0.217 56.361 56.100 0.072 0.000 1.031 30 R CB 1.797 32.155 30.300 0.096 0.000 1.380 30 R HN -0.525 7.764 8.270 0.104 0.043 0.464 31 L N -6.160 115.122 121.223 0.099 0.000 2.235 31 L HA 0.530 4.883 4.340 0.023 0.000 0.260 31 L C -2.448 174.482 176.870 0.100 0.000 1.025 31 L CA -1.232 53.639 54.840 0.053 0.000 0.836 31 L CB 2.793 44.832 42.059 -0.032 0.000 1.395 31 L HN -0.495 7.833 8.230 0.163 0.000 0.443 32 A N -2.172 120.679 122.820 0.053 0.000 2.605 32 A HA 0.434 4.856 4.320 0.171 0.000 0.294 32 A C -1.278 176.333 177.584 0.044 0.000 1.062 32 A CA 0.048 52.138 52.037 0.088 0.000 0.682 32 A CB 1.874 20.912 19.000 0.064 0.000 1.278 32 A HN 0.003 8.150 8.150 -0.004 0.000 0.410 33 L N 1.615 122.886 121.223 0.080 0.000 2.318 33 L HA 0.267 4.615 4.340 0.014 0.000 0.277 33 L C 0.576 177.478 176.870 0.052 0.000 1.008 33 L CA -0.923 53.948 54.840 0.052 0.000 0.846 33 L CB 0.960 43.068 42.059 0.083 0.000 1.220 33 L HN 0.358 8.666 8.230 0.130 0.000 0.423 34 A N 3.336 126.172 122.820 0.028 0.000 2.023 34 A HA -0.344 3.990 4.320 0.022 0.000 0.223 34 A C -0.059 177.545 177.584 0.033 0.000 1.180 34 A CA 1.930 53.981 52.037 0.024 0.000 0.659 34 A CB -0.280 18.727 19.000 0.012 0.000 0.817 34 A HN 0.399 8.558 8.150 0.015 0.000 0.466 35 D N -1.323 119.102 120.400 0.042 0.000 2.502 35 D HA -0.104 4.558 4.640 0.037 0.000 0.249 35 D C 1.400 177.739 176.300 0.066 0.000 1.188 35 D CA 0.437 54.467 54.000 0.051 0.000 0.890 35 D CB 0.630 41.466 40.800 0.060 0.000 1.140 35 D HN -0.407 7.954 8.370 0.040 0.034 0.505 36 G N 6.109 114.939 108.800 0.050 0.000 2.505 36 G HA2 -0.255 3.742 3.960 0.062 0.000 0.214 36 G HA3 -0.255 3.720 3.960 0.026 0.000 0.214 36 G C 1.269 176.222 174.900 0.088 0.000 1.237 36 G CA 1.440 46.573 45.100 0.054 0.000 0.802 36 G HN 0.257 8.568 8.290 0.035 0.000 0.549 37 V N 3.849 123.798 119.914 0.058 0.000 2.214 37 V HA -0.371 3.779 4.120 0.050 0.000 0.247 37 V C 2.392 178.587 176.094 0.169 0.000 1.051 37 V CA 3.380 65.728 62.300 0.081 0.000 1.003 37 V CB -0.171 31.676 31.823 0.040 0.000 0.635 37 V HN -0.319 7.890 8.190 0.031 0.000 0.447 38 L N -0.991 120.310 121.223 0.131 0.000 2.054 38 L HA -0.347 4.078 4.340 0.142 0.000 0.220 38 L C 2.294 179.272 176.870 0.180 0.000 1.081 38 L CA 3.324 58.250 54.840 0.143 0.000 0.780 38 L CB -1.482 40.645 42.059 0.114 0.000 0.893 38 L HN 0.026 8.546 8.230 0.097 -0.231 0.438 39 G N -2.618 106.295 108.800 0.189 0.000 2.422 39 G HA2 -0.343 3.765 3.960 0.246 0.000 0.218 39 G HA3 -0.343 3.736 3.960 0.199 0.000 0.218 39 G C 0.655 175.711 174.900 0.261 0.000 1.146 39 G CA 1.766 47.000 45.100 0.224 0.000 0.769 39 G HN -0.440 7.942 8.290 0.159 0.004 0.547 40 F N 2.801 122.810 119.950 0.098 0.000 2.271 40 F HA -0.348 4.248 4.527 0.114 0.000 0.302 40 F C 1.263 177.130 175.800 0.112 0.000 1.063 40 F CA 1.976 60.036 58.000 0.100 0.000 1.362 40 F CB 0.108 39.148 39.000 0.067 0.000 1.060 40 F HN 0.089 8.477 8.300 0.363 0.130 0.521 41 I N -2.055 118.596 120.570 0.135 0.000 2.339 41 I HA -0.504 3.640 4.170 -0.044 0.000 0.245 41 I C 1.198 177.355 176.117 0.067 0.000 1.096 41 I CA 3.739 65.066 61.300 0.046 0.000 1.408 41 I CB -0.486 37.561 38.000 0.078 0.000 1.092 41 I HN -0.487 7.677 8.210 0.216 0.177 0.423 42 H N 1.176 120.256 119.070 0.018 0.000 2.352 42 H HA -0.495 4.035 4.556 -0.044 0.000 0.299 42 H C 1.900 177.258 175.328 0.050 0.000 1.097 42 H CA 3.566 59.621 56.048 0.011 0.000 1.311 42 H CB 0.198 29.990 29.762 0.050 0.000 1.377 42 H HN -0.554 7.799 8.280 0.239 0.071 0.504 43 H N -1.286 117.698 119.070 -0.143 0.000 2.357 43 H HA -0.198 4.169 4.556 -0.316 0.000 0.301 43 H C 2.515 177.723 175.328 -0.200 0.000 1.082 43 H CA 3.260 59.175 56.048 -0.222 0.000 1.342 43 H CB 0.208 29.883 29.762 -0.145 0.000 1.389 43 H HN -0.160 8.206 8.280 0.157 0.008 0.511 44 Q N -0.826 118.823 119.800 -0.253 0.000 1.967 44 Q HA -0.357 3.761 4.340 -0.370 0.000 0.202 44 Q C 2.532 178.429 176.000 -0.173 0.000 0.985 44 Q CA 3.231 58.849 55.803 -0.310 0.000 0.839 44 Q CB 0.147 28.656 28.738 -0.381 0.000 0.906 44 Q HN -0.728 7.420 8.270 -0.203 0.000 0.423 45 I N -0.235 120.288 120.570 -0.078 0.000 2.053 45 I HA -0.685 3.476 4.170 -0.015 0.000 0.236 45 I C 1.768 177.943 176.117 0.098 0.000 1.038 45 I CA 4.347 65.660 61.300 0.022 0.000 1.304 45 I CB -0.516 37.545 38.000 0.102 0.000 1.023 45 I HN 0.241 8.405 8.210 -0.076 0.000 0.395 46 V N -2.248 117.740 119.914 0.124 0.000 2.311 46 V HA -0.562 3.757 4.120 0.331 0.000 0.256 46 V C 2.321 178.442 176.094 0.044 0.000 1.077 46 V CA 4.280 66.648 62.300 0.113 0.000 1.067 46 V CB -1.107 30.651 31.823 -0.107 0.000 0.659 46 V HN -0.465 7.784 8.190 0.098 0.000 0.451 47 E N -1.596 118.550 120.200 -0.090 0.000 2.072 47 E HA -0.267 4.030 4.350 -0.089 0.000 0.190 47 E C 2.701 179.284 176.600 -0.028 0.000 0.982 47 E CA 2.498 58.834 56.400 -0.108 0.000 0.803 47 E CB -0.202 29.360 29.700 -0.229 0.000 0.755 47 E HN -0.683 7.476 8.360 -0.159 0.106 0.453 48 L N -0.561 120.647 121.223 -0.024 0.000 2.079 48 L HA -0.459 3.875 4.340 -0.009 0.000 0.210 48 L C 2.080 178.978 176.870 0.047 0.000 1.081 48 L CA 3.067 57.903 54.840 -0.005 0.000 0.752 48 L CB -0.361 41.673 42.059 -0.041 0.000 0.896 48 L HN 0.077 8.187 8.230 -0.049 0.091 0.433 49 A N -1.553 121.320 122.820 0.089 0.000 1.865 49 A HA -0.419 3.927 4.320 0.042 0.000 0.217 49 A C 1.718 179.378 177.584 0.127 0.000 1.191 49 A CA 3.049 55.156 52.037 0.117 0.000 0.623 49 A CB -0.730 18.454 19.000 0.307 0.000 0.826 49 A HN 0.237 8.449 8.150 0.119 0.010 0.444 50 R N -1.983 118.588 120.500 0.118 0.000 2.134 50 R HA -0.506 3.890 4.340 0.093 0.000 0.248 50 R C 2.254 178.604 176.300 0.083 0.000 1.143 50 R CA 3.558 59.709 56.100 0.086 0.000 0.957 50 R CB -0.474 29.855 30.300 0.049 0.000 0.867 50 R HN -0.698 7.643 8.270 0.120 0.000 0.441 51 D N -1.094 119.360 120.400 0.091 0.000 2.116 51 D HA -0.238 4.449 4.640 0.079 0.000 0.193 51 D C 2.049 178.441 176.300 0.153 0.000 0.998 51 D CA 3.479 57.549 54.000 0.118 0.000 0.836 51 D CB -0.484 40.411 40.800 0.157 0.000 0.951 51 D HN -0.544 7.872 8.370 0.079 0.001 0.449 52 C N -0.019 119.413 119.300 0.221 0.000 2.376 52 C HA -0.461 4.223 4.460 0.373 0.000 0.275 52 C C 1.419 176.487 174.990 0.130 0.000 1.200 52 C CA 3.992 63.168 59.018 0.263 0.000 1.756 52 C CB -0.635 27.265 27.740 0.267 0.000 2.050 52 C HN -0.702 7.575 8.230 0.201 0.074 0.460 53 L N -1.123 120.161 121.223 0.100 0.000 1.971 53 L HA -0.565 3.814 4.340 0.065 0.000 0.215 53 L C 2.059 178.951 176.870 0.035 0.000 1.072 53 L CA 3.638 58.517 54.840 0.065 0.000 0.758 53 L CB -0.655 41.442 42.059 0.063 0.000 0.889 53 L HN -0.516 7.780 8.230 0.110 0.000 0.433 54 A N -3.226 119.611 122.820 0.028 0.000 1.986 54 A HA -0.390 3.932 4.320 0.003 0.000 0.220 54 A C 2.240 179.807 177.584 -0.029 0.000 1.171 54 A CA 2.934 54.973 52.037 0.003 0.000 0.640 54 A CB -0.677 18.326 19.000 0.005 0.000 0.811 54 A HN -0.408 7.768 8.150 0.043 0.000 0.451 55 K N -1.444 118.925 120.400 -0.052 0.000 1.975 55 K HA -0.267 3.960 4.320 -0.156 0.000 0.210 55 K C 2.853 179.393 176.600 -0.100 0.000 1.041 55 K CA 2.444 58.644 56.287 -0.145 0.000 0.942 55 K CB -0.298 32.005 32.500 -0.329 0.000 0.729 55 K HN -0.165 7.947 8.250 -0.016 0.128 0.439 56 S N 0.207 115.883 115.700 -0.040 0.000 2.380 56 S HA -0.302 4.164 4.470 -0.007 0.000 0.229 56 S C 2.804 177.399 174.600 -0.008 0.000 1.043 56 S CA 3.473 61.674 58.200 0.003 0.000 1.038 56 S CB -0.435 62.802 63.200 0.061 0.000 0.872 56 S HN 0.398 8.703 8.310 -0.009 0.000 0.456 57 G N 0.023 108.819 108.800 -0.007 0.000 2.475 57 G HA2 -0.272 3.864 3.960 -0.000 0.000 0.220 57 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.220 57 G C 0.143 175.031 174.900 -0.019 0.000 1.125 57 G CA 2.040 47.135 45.100 -0.008 0.000 0.755 57 G HN 0.087 8.364 8.290 -0.003 0.011 0.565 58 E N -2.690 117.488 120.200 -0.036 0.000 2.538 58 E HA 0.151 4.483 4.350 -0.031 0.000 0.207 58 E C -0.752 175.815 176.600 -0.055 0.000 1.002 58 E CA -2.128 54.247 56.400 -0.042 0.000 0.952 58 E CB -0.435 29.237 29.700 -0.047 0.000 1.031 58 E HN -0.280 7.914 8.360 -0.045 0.139 0.476 59 N N -1.081 117.584 118.700 -0.058 0.000 2.758 59 N HA -0.298 4.408 4.740 -0.057 0.000 0.248 59 N C -0.465 174.975 175.510 -0.117 0.000 1.076 59 N CA 1.184 54.193 53.050 -0.068 0.000 0.696 59 N CB -1.238 37.222 38.487 -0.046 0.000 0.979 59 N HN -0.106 8.023 8.380 -0.047 0.222 0.550 60 L N -5.278 115.841 121.223 -0.172 0.000 2.416 60 L HA -0.013 4.210 4.340 -0.195 0.000 0.216 60 L C -0.321 176.294 176.870 -0.425 0.000 1.098 60 L CA 0.784 55.472 54.840 -0.253 0.000 0.840 60 L CB 0.522 42.428 42.059 -0.254 0.000 0.981 60 L HN -0.277 7.719 8.230 -0.159 0.139 0.462 61 V N -5.729 113.910 119.914 -0.457 0.000 2.508 61 V HA -0.048 3.391 4.120 -1.134 0.000 0.281 61 V C -0.808 174.987 176.094 -0.498 0.000 1.041 61 V CA 0.109 62.011 62.300 -0.664 0.000 1.016 61 V CB 0.354 31.958 31.823 -0.365 0.000 0.984 61 V HN -0.704 7.304 8.190 -0.303 0.000 0.478 62 T N 1.148 115.381 114.554 -0.535 0.000 2.864 62 T HA 0.166 4.368 4.350 -0.248 0.000 0.289 62 T C 0.344 174.832 174.700 -0.353 0.000 1.082 62 T CA -2.322 59.580 62.100 -0.329 0.000 1.009 62 T CB 2.823 71.587 68.868 -0.174 0.000 1.234 62 T HN -0.548 7.376 8.240 -0.526 0.000 0.526 63 S N 1.091 116.718 115.700 -0.123 0.000 2.380 63 S HA -0.428 4.102 4.470 0.100 0.000 0.229 63 S C 1.840 176.432 174.600 -0.015 0.000 1.050 63 S CA 3.970 62.167 58.200 -0.005 0.000 1.100 63 S CB -0.072 63.142 63.200 0.024 0.000 0.984 63 S HN 0.415 8.677 8.310 -0.080 0.000 0.434 64 R N -0.847 119.636 120.500 -0.029 0.000 2.094 64 R HA -0.328 4.014 4.340 0.003 0.000 0.239 64 R C 1.658 177.947 176.300 -0.018 0.000 1.137 64 R CA 2.941 59.035 56.100 -0.011 0.000 0.943 64 R CB -0.790 29.505 30.300 -0.008 0.000 0.850 64 R HN 0.140 8.388 8.270 -0.036 0.000 0.433 65 Y N -0.112 120.060 120.300 -0.214 0.000 2.029 65 Y HA -0.536 3.927 4.550 -0.147 0.000 0.269 65 Y C 2.119 177.947 175.900 -0.121 0.000 1.201 65 Y CA 3.478 61.431 58.100 -0.245 0.000 1.115 65 Y CB -0.313 37.873 38.460 -0.456 0.000 0.945 65 Y HN -0.839 7.436 8.280 -0.009 0.000 0.497 66 F N -3.513 116.452 119.950 0.026 0.000 2.031 66 F HA -0.411 4.015 4.527 -0.169 0.000 0.295 66 F C 2.065 177.806 175.800 -0.098 0.000 1.133 66 F CA 2.831 60.788 58.000 -0.071 0.000 1.188 66 F CB -1.199 37.808 39.000 0.012 0.000 0.974 66 F HN -0.540 7.508 8.300 -0.420 0.000 0.473 67 L N -1.436 119.878 121.223 0.150 0.000 2.054 67 L HA -0.520 3.857 4.340 0.062 0.000 0.220 67 L C 2.503 179.374 176.870 0.001 0.000 1.081 67 L CA 4.251 59.126 54.840 0.058 0.000 0.780 67 L CB -0.673 41.410 42.059 0.041 0.000 0.893 67 L HN -0.116 8.230 8.230 0.193 0.000 0.438 68 E N -2.893 117.286 120.200 -0.035 0.000 2.076 68 E HA -0.256 4.067 4.350 -0.046 0.000 0.190 68 E C 2.487 179.023 176.600 -0.106 0.000 0.979 68 E CA 1.985 58.345 56.400 -0.068 0.000 0.807 68 E CB -0.248 29.405 29.700 -0.078 0.000 0.761 68 E HN 0.113 8.451 8.360 -0.035 0.001 0.454 69 M N 0.654 120.153 119.600 -0.169 0.000 2.267 69 M HA -0.436 3.913 4.480 -0.219 0.000 0.263 69 M C 2.201 178.435 176.300 -0.110 0.000 1.063 69 M CA 3.499 58.679 55.300 -0.201 0.000 1.090 69 M CB -0.049 32.369 32.600 -0.302 0.000 1.392 69 M HN 0.149 8.140 8.290 -0.188 0.186 0.422 70 Q N -1.586 118.174 119.800 -0.066 0.000 2.049 70 Q HA -0.329 3.968 4.340 -0.072 0.000 0.198 70 Q C 2.559 178.524 176.000 -0.057 0.000 0.971 70 Q CA 3.475 59.243 55.803 -0.058 0.000 0.833 70 Q CB 0.013 28.730 28.738 -0.035 0.000 0.896 70 Q HN 0.587 8.699 8.270 -0.045 0.131 0.434 71 E N -0.930 119.240 120.200 -0.049 0.000 2.274 71 E HA -0.204 4.121 4.350 -0.042 0.000 0.194 71 E C 2.589 179.160 176.600 -0.047 0.000 0.996 71 E CA 2.477 58.851 56.400 -0.043 0.000 0.840 71 E CB -0.315 29.365 29.700 -0.033 0.000 0.772 71 E HN -0.614 7.719 8.360 -0.046 0.000 0.491 72 K N -1.286 119.078 120.400 -0.060 0.000 2.103 72 K HA -0.192 4.101 4.320 -0.044 0.000 0.204 72 K C 2.611 179.176 176.600 -0.060 0.000 1.052 72 K CA 3.093 59.344 56.287 -0.060 0.000 0.945 72 K CB 0.112 32.564 32.500 -0.080 0.000 0.722 72 K HN -0.031 8.053 8.250 -0.070 0.123 0.443 73 L N -4.100 117.081 121.223 -0.070 0.000 2.221 73 L HA 0.033 4.335 4.340 -0.064 0.000 0.202 73 L C 1.546 178.378 176.870 -0.063 0.000 1.074 73 L CA 2.786 57.586 54.840 -0.068 0.000 0.795 73 L CB -0.594 41.418 42.059 -0.078 0.000 0.960 73 L HN -0.631 7.553 8.230 -0.076 0.000 0.458 74 E N -0.008 120.152 120.200 -0.066 0.000 2.033 74 E HA -0.461 3.841 4.350 -0.080 0.000 0.199 74 E C 2.633 179.186 176.600 -0.077 0.000 1.011 74 E CA 3.136 59.492 56.400 -0.072 0.000 0.815 74 E CB -0.302 29.360 29.700 -0.063 0.000 0.755 74 E HN 0.357 8.567 8.360 -0.066 0.111 0.451 75 R N -0.856 119.609 120.500 -0.057 0.000 2.112 75 R HA -0.302 4.005 4.340 -0.055 0.000 0.242 75 R C 2.332 178.607 176.300 -0.041 0.000 1.137 75 R CA 2.637 58.710 56.100 -0.046 0.000 0.944 75 R CB -0.620 29.666 30.300 -0.024 0.000 0.857 75 R HN -0.670 7.570 8.270 -0.050 0.000 0.435 76 L N -1.952 119.257 121.223 -0.024 0.000 2.064 76 L HA -0.409 3.961 4.340 0.050 0.000 0.216 76 L C 2.030 178.892 176.870 -0.014 0.000 1.077 76 L CA 2.646 57.490 54.840 0.007 0.000 0.766 76 L CB -0.690 41.366 42.059 -0.006 0.000 0.890 76 L HN -0.399 7.814 8.230 -0.029 0.000 0.435 77 L N -1.922 119.256 121.223 -0.076 0.000 2.171 77 L HA -0.517 3.776 4.340 -0.078 0.000 0.216 77 L C 1.005 177.769 176.870 -0.177 0.000 1.084 77 L CA 2.975 57.722 54.840 -0.155 0.000 0.771 77 L CB -0.465 41.418 42.059 -0.294 0.000 0.890 77 L HN -0.192 7.879 8.230 -0.079 0.112 0.437 78 Q N -1.204 118.519 119.800 -0.128 0.000 2.096 78 Q HA -0.502 3.785 4.340 -0.088 0.000 0.208 78 Q C 1.995 178.020 176.000 0.041 0.000 0.993 78 Q CA 2.967 58.739 55.803 -0.052 0.000 0.862 78 Q CB -1.293 27.434 28.738 -0.018 0.000 0.915 78 Q HN 0.316 8.370 8.270 -0.108 0.152 0.416 79 D N -0.244 120.194 120.400 0.063 0.000 2.191 79 D HA -0.392 4.300 4.640 0.086 0.000 0.195 79 D C 2.064 178.433 176.300 0.115 0.000 1.003 79 D CA 3.206 57.267 54.000 0.101 0.000 0.867 79 D CB -0.528 40.366 40.800 0.157 0.000 0.926 79 D HN 0.325 8.636 8.370 0.055 0.091 0.450 80 A N -1.293 121.610 122.820 0.139 0.000 1.850 80 A HA -0.039 4.364 4.320 0.139 0.000 0.212 80 A C 1.228 178.948 177.584 0.227 0.000 1.208 80 A CA 2.160 54.309 52.037 0.186 0.000 0.609 80 A CB -0.187 18.953 19.000 0.233 0.000 0.860 80 A HN -0.392 7.695 8.150 0.112 0.131 0.448 81 H N -2.994 116.091 119.070 0.025 0.000 2.561 81 H HA -0.175 4.391 4.556 0.017 0.000 0.278 81 H C 1.569 176.908 175.328 0.018 0.000 1.014 81 H CA 1.395 57.454 56.048 0.019 0.000 1.211 81 H CB 0.123 29.894 29.762 0.014 0.000 1.365 81 H HN -0.368 8.175 8.280 0.439 0.000 0.594 82 E N -1.055 119.232 120.200 0.145 0.000 2.024 82 E HA -0.110 4.286 4.350 0.077 0.000 0.190 82 E C 1.039 177.674 176.600 0.059 0.000 0.974 82 E CA 2.315 58.765 56.400 0.083 0.000 0.810 82 E CB 0.533 30.271 29.700 0.064 0.000 0.775 82 E HN 0.452 8.714 8.360 0.153 0.189 0.453 83 R N -2.888 117.647 120.500 0.058 0.000 1.970 83 R HA 0.198 4.556 4.340 0.031 0.000 0.200 83 R C 1.020 177.343 176.300 0.038 0.000 1.457 83 R CA -0.358 55.766 56.100 0.040 0.000 1.139 83 R CB -0.176 30.145 30.300 0.036 0.000 0.977 83 R HN -0.659 7.653 8.270 0.071 0.000 0.477 84 S N 1.925 117.654 115.700 0.047 0.000 2.525 84 S HA -0.302 4.186 4.470 0.031 0.000 0.282 84 S C -0.888 173.723 174.600 0.019 0.000 1.324 84 S CA 2.197 60.421 58.200 0.039 0.000 1.025 84 S CB 0.541 63.776 63.200 0.059 0.000 0.820 84 S HN -0.035 8.310 8.310 0.059 0.000 0.514 85 D N 0.139 120.542 120.400 0.004 0.000 2.277 85 D HA 0.249 4.873 4.640 -0.026 0.000 0.250 85 D C 1.667 177.944 176.300 -0.038 0.000 1.032 85 D CA -0.637 53.352 54.000 -0.019 0.000 0.947 85 D CB 2.414 43.205 40.800 -0.015 0.000 1.159 85 D HN 0.209 8.584 8.370 0.009 0.000 0.460 86 S N 2.491 118.149 115.700 -0.070 0.000 2.409 86 S HA -0.494 3.887 4.470 -0.149 0.000 0.237 86 S C 1.693 176.268 174.600 -0.042 0.000 1.060 86 S CA 4.286 62.432 58.200 -0.090 0.000 1.052 86 S CB -0.477 62.673 63.200 -0.083 0.000 0.871 86 S HN 0.463 8.731 8.310 -0.070 0.000 0.465 87 E N 0.881 121.067 120.200 -0.024 0.000 2.017 87 E HA -0.290 4.057 4.350 -0.006 0.000 0.193 87 E C 2.519 179.125 176.600 0.009 0.000 0.997 87 E CA 3.204 59.599 56.400 -0.008 0.000 0.804 87 E CB -0.358 29.335 29.700 -0.012 0.000 0.757 87 E HN 0.314 8.631 8.360 -0.027 0.027 0.448 88 E N -1.466 118.742 120.200 0.013 0.000 2.107 88 E HA -0.157 4.214 4.350 0.035 0.000 0.191 88 E C 2.700 179.347 176.600 0.077 0.000 0.982 88 E CA 2.413 58.837 56.400 0.041 0.000 0.809 88 E CB -0.379 29.344 29.700 0.037 0.000 0.756 88 E HN -0.373 7.923 8.360 0.004 0.067 0.459 89 V N 0.005 119.946 119.914 0.045 0.000 2.427 89 V HA -0.382 3.793 4.120 0.092 0.000 0.248 89 V C 1.805 177.929 176.094 0.050 0.000 1.051 89 V CA 3.343 65.675 62.300 0.054 0.000 1.048 89 V CB -0.802 31.013 31.823 -0.014 0.000 0.666 89 V HN 0.438 8.525 8.190 0.014 0.111 0.456 90 S N 0.391 116.110 115.700 0.033 0.000 2.381 90 S HA -0.400 4.082 4.470 0.019 0.000 0.230 90 S C 1.466 176.105 174.600 0.065 0.000 1.052 90 S CA 3.799 62.023 58.200 0.040 0.000 1.068 90 S CB -0.119 63.104 63.200 0.039 0.000 0.918 90 S HN 0.345 8.550 8.310 0.014 0.113 0.448 91 F N 1.080 120.976 119.950 -0.090 0.000 2.069 91 F HA -0.301 4.122 4.527 -0.173 0.000 0.298 91 F C 1.207 176.864 175.800 -0.237 0.000 1.113 91 F CA 2.967 60.863 58.000 -0.173 0.000 1.214 91 F CB -0.027 38.864 39.000 -0.182 0.000 0.978 91 F HN -0.936 7.479 8.300 0.200 0.005 0.474 92 I N -1.827 118.596 120.570 -0.245 0.000 2.099 92 I HA -0.527 3.312 4.170 -0.552 0.000 0.239 92 I C 2.302 178.297 176.117 -0.204 0.000 1.066 92 I CA 1.674 62.793 61.300 -0.301 0.000 1.324 92 I CB -1.436 36.525 38.000 -0.066 0.000 1.037 92 I HN -0.856 7.358 8.210 0.006 0.000 0.401 93 V N 0.493 120.372 119.914 -0.059 0.000 2.252 93 V HA -0.671 3.464 4.120 0.025 0.000 0.255 93 V C 2.005 178.065 176.094 -0.057 0.000 1.071 93 V CA 4.866 67.164 62.300 -0.004 0.000 1.050 93 V CB -0.763 31.095 31.823 0.058 0.000 0.654 93 V HN 0.636 8.823 8.190 -0.004 0.000 0.448 94 Q N -2.396 117.344 119.800 -0.100 0.000 2.133 94 Q HA -0.381 3.958 4.340 -0.002 0.000 0.208 94 Q C 2.937 178.912 176.000 -0.042 0.000 0.991 94 Q CA 2.699 58.462 55.803 -0.067 0.000 0.867 94 Q CB -0.974 27.712 28.738 -0.087 0.000 0.911 94 Q HN -0.600 7.606 8.270 -0.114 -0.004 0.417 95 L N -0.808 120.317 121.223 -0.163 0.000 1.961 95 L HA -0.288 4.283 4.340 0.386 0.000 0.209 95 L C 1.902 178.779 176.870 0.012 0.000 1.075 95 L CA 3.462 58.342 54.840 0.066 0.000 0.749 95 L CB -0.443 41.600 42.059 -0.027 0.000 0.890 95 L HN 0.178 8.082 8.230 -0.351 0.116 0.433 96 V N -1.084 118.809 119.914 -0.035 0.000 2.311 96 V HA -0.643 3.441 4.120 -0.060 0.000 0.256 96 V C 1.421 177.468 176.094 -0.078 0.000 1.077 96 V CA 3.674 65.940 62.300 -0.057 0.000 1.067 96 V CB 0.067 31.858 31.823 -0.053 0.000 0.659 96 V HN -0.583 7.572 8.190 -0.058 0.000 0.451 97 R N -1.837 118.629 120.500 -0.057 0.000 2.052 97 R HA -0.260 4.043 4.340 -0.062 0.000 0.226 97 R C 1.852 178.105 176.300 -0.079 0.000 1.145 97 R CA 3.200 59.267 56.100 -0.055 0.000 0.952 97 R CB -0.120 30.166 30.300 -0.024 0.000 0.847 97 R HN 0.035 8.265 8.270 -0.043 0.014 0.431 98 K N 0.049 120.421 120.400 -0.048 0.000 2.052 98 K HA -0.432 3.866 4.320 -0.037 0.000 0.215 98 K C 2.546 179.017 176.600 -0.215 0.000 1.053 98 K CA 3.354 59.605 56.287 -0.060 0.000 0.934 98 K CB -0.318 32.236 32.500 0.090 0.000 0.717 98 K HN -0.035 8.097 8.250 -0.007 0.114 0.450 99 L N -1.586 119.412 121.223 -0.375 0.000 2.051 99 L HA -0.343 3.578 4.340 -0.697 0.000 0.214 99 L C 1.323 178.012 176.870 -0.301 0.000 1.076 99 L CA 3.230 57.771 54.840 -0.499 0.000 0.758 99 L CB -0.217 41.556 42.059 -0.477 0.000 0.890 99 L HN 0.176 8.213 8.230 -0.321 0.000 0.433 100 L N -4.077 117.016 121.223 -0.216 0.000 2.217 100 L HA -0.296 3.919 4.340 -0.208 0.000 0.211 100 L C 2.362 179.119 176.870 -0.188 0.000 1.107 100 L CA 2.665 57.393 54.840 -0.186 0.000 0.783 100 L CB -0.376 41.606 42.059 -0.129 0.000 0.919 100 L HN -0.274 7.727 8.230 -0.190 0.115 0.442 101 I N -2.973 117.502 120.570 -0.159 0.000 2.761 101 I HA -0.385 3.714 4.170 -0.118 0.000 0.261 101 I C 0.711 176.740 176.117 -0.148 0.000 1.198 101 I CA 2.695 63.919 61.300 -0.128 0.000 1.482 101 I CB -0.070 37.881 38.000 -0.081 0.000 1.100 101 I HN -0.245 7.704 8.210 -0.156 0.167 0.445 102 I N -3.123 117.336 120.570 -0.186 0.000 2.364 102 I HA -0.272 3.822 4.170 -0.127 0.000 0.241 102 I C 1.296 177.271 176.117 -0.236 0.000 1.082 102 I CA 1.982 63.178 61.300 -0.173 0.000 1.401 102 I CB 0.968 38.866 38.000 -0.170 0.000 1.126 102 I HN -0.579 7.355 8.210 -0.214 0.148 0.429 103 I N -6.851 113.525 120.570 -0.324 0.000 2.335 103 I HA -0.303 3.629 4.170 -0.397 0.000 0.251 103 I C 0.279 175.826 176.117 -0.950 0.000 1.129 103 I CA 1.616 62.564 61.300 -0.587 0.000 1.402 103 I CB 0.394 38.054 38.000 -0.567 0.000 1.069 103 I HN -0.578 7.456 8.210 -0.294 0.000 0.424 104 S N -0.054 115.295 115.700 -0.585 0.000 2.998 104 S HA -0.270 3.914 4.470 -0.476 0.000 0.348 104 S C -0.164 174.241 174.600 -0.324 0.000 1.210 104 S CA 0.812 58.755 58.200 -0.427 0.000 1.118 104 S CB 0.550 63.616 63.200 -0.223 0.000 0.832 104 S HN -0.577 7.456 8.310 -0.424 0.023 0.516 105 R N 4.860 125.213 120.500 -0.244 0.000 2.162 105 R HA -0.264 4.097 4.340 0.035 0.000 0.245 105 R C -0.856 175.425 176.300 -0.031 0.000 1.129 105 R CA 3.072 59.161 56.100 -0.019 0.000 0.940 105 R CB -1.523 28.845 30.300 0.113 0.000 0.875 105 R HN 0.333 8.443 8.270 -0.267 0.000 0.437 106 P HA -0.011 4.402 4.420 -0.012 0.000 0.259 106 P C -1.831 175.442 177.300 -0.044 0.000 1.635 106 P CA -0.280 62.803 63.100 -0.028 0.000 1.199 106 P CB -1.523 30.163 31.700 -0.022 0.000 1.850 107 A N 3.376 126.172 122.820 -0.039 0.000 2.499 107 A HA 0.274 4.569 4.320 -0.042 0.000 0.280 107 A C -1.439 176.131 177.584 -0.024 0.000 1.135 107 A CA -0.229 51.782 52.037 -0.042 0.000 0.744 107 A CB 1.857 20.819 19.000 -0.064 0.000 1.213 107 A HN -0.234 7.880 8.150 -0.027 0.019 0.434 108 R N 2.141 122.630 120.500 -0.018 0.000 2.741 108 R HA 0.230 4.564 4.340 -0.010 0.000 0.274 108 R C -1.863 174.432 176.300 -0.009 0.000 1.029 108 R CA -0.362 55.731 56.100 -0.011 0.000 0.880 108 R CB 3.146 33.442 30.300 -0.006 0.000 1.264 108 R HN 0.150 8.408 8.270 -0.020 0.000 0.465 109 S N -1.258 114.438 115.700 -0.006 0.000 2.588 109 S HA 0.484 4.950 4.470 -0.005 0.000 0.275 109 S C -0.660 173.938 174.600 -0.003 0.000 1.130 109 S CA -0.606 57.591 58.200 -0.004 0.000 0.855 109 S CB 2.794 65.992 63.200 -0.004 0.000 1.116 109 S HN -0.015 8.292 8.310 -0.004 0.000 0.472 110 G N 1.592 110.391 108.800 -0.002 0.000 1.838 110 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.067 110 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.067 110 G C -1.351 173.549 174.900 -0.001 0.000 1.666 110 G CA 0.198 45.297 45.100 -0.001 0.000 1.135 110 G HN 0.238 8.526 8.290 -0.002 0.000 0.333 111 P HA 0.099 4.519 4.420 -0.000 0.000 0.215 111 P C -0.604 176.695 177.300 -0.001 0.000 1.157 111 P CA 0.594 63.694 63.100 -0.001 0.000 0.859 111 P CB 0.436 32.136 31.700 -0.001 0.000 0.786 112 S N -3.396 112.303 115.700 -0.002 0.000 2.611 112 S HA 0.068 4.537 4.470 -0.002 0.000 0.270 112 S C -2.060 172.538 174.600 -0.004 0.000 1.131 112 S CA -0.677 57.521 58.200 -0.002 0.000 0.826 112 S CB 1.197 64.396 63.200 -0.002 0.000 1.095 112 S HN -0.574 7.735 8.310 -0.002 0.000 0.461 113 S N 0.965 116.662 115.700 -0.005 0.000 2.498 113 S HA 0.282 4.747 4.470 -0.008 0.000 0.324 113 S C -0.440 174.156 174.600 -0.007 0.000 1.071 113 S CA -0.118 58.078 58.200 -0.007 0.000 1.113 113 S CB -0.239 62.956 63.200 -0.008 0.000 0.976 113 S HN 0.234 8.541 8.310 -0.004 0.000 0.462 114 G N 0.000 108.795 108.800 -0.008 0.000 5.446 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 114 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 114 G HN 0.000 8.285 8.290 -0.008 0.000 0.925