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 1wh1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDIH QEMDREELEL EEVDLYRMNS QDKLGLTVCY RTDDEDDIGI DATA SEQUENCE YISEIDPNSI AAKDGRIREG DRIIQINGIE VQNREEAVAL LTSEENKNFS DATA SEQUENCE LLIARPELQL DEGWMDDDSG 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 3.953 3.960 -0.012 0.000 0.244 1 G C 0.000 174.894 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 2 S N 1.258 116.952 115.700 -0.011 0.000 2.746 2 S HA 0.126 4.591 4.470 -0.009 0.000 0.273 2 S C -0.805 173.787 174.600 -0.012 0.000 1.172 2 S CA -0.002 58.192 58.200 -0.010 0.000 1.116 2 S CB 0.953 64.149 63.200 -0.007 0.000 1.057 2 S HN 0.008 8.311 8.310 -0.012 0.000 0.483 3 S N 4.925 120.617 115.700 -0.014 0.000 2.416 3 S HA 0.109 4.568 4.470 -0.019 0.000 0.302 3 S C -0.572 174.020 174.600 -0.013 0.000 1.120 3 S CA -0.121 58.069 58.200 -0.016 0.000 1.067 3 S CB -0.246 62.943 63.200 -0.019 0.000 1.057 3 S HN 0.440 8.742 8.310 -0.013 0.000 0.518 4 G N 5.949 114.741 108.800 -0.013 0.000 2.509 4 G HA2 -0.065 3.889 3.960 -0.010 0.000 0.216 4 G HA3 -0.065 3.890 3.960 -0.008 0.000 0.216 4 G C -1.629 173.266 174.900 -0.008 0.000 3.092 4 G CA 0.249 45.343 45.100 -0.010 0.000 0.700 4 G HN -0.089 8.193 8.290 -0.014 0.000 0.451 5 S N 3.153 118.847 115.700 -0.009 0.000 2.774 5 S HA 0.291 4.757 4.470 -0.006 0.000 0.297 5 S C -0.414 174.181 174.600 -0.007 0.000 1.143 5 S CA 0.077 58.272 58.200 -0.008 0.000 1.090 5 S CB 0.894 64.088 63.200 -0.010 0.000 1.019 5 S HN 0.031 8.335 8.310 -0.011 0.000 0.482 6 S N 3.457 119.155 115.700 -0.004 0.000 2.312 6 S HA 0.171 4.638 4.470 -0.005 0.000 0.173 6 S C -0.515 174.084 174.600 -0.002 0.000 1.488 6 S CA 0.579 58.777 58.200 -0.004 0.000 1.239 6 S CB 0.552 63.750 63.200 -0.003 0.000 1.215 6 S HN 0.220 8.528 8.310 -0.003 0.000 0.438 7 G N 2.342 111.141 108.800 -0.002 0.000 3.438 7 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.684 7 G HA3 -0.257 3.705 3.960 0.002 0.000 0.684 7 G C -1.921 172.981 174.900 0.002 0.000 1.192 7 G CA -0.759 44.342 45.100 0.000 0.000 1.013 7 G HN -0.143 8.144 8.290 -0.004 0.000 0.530 8 D N 3.118 123.518 120.400 0.001 0.000 2.453 8 D HA 0.278 4.923 4.640 0.008 0.000 0.238 8 D C 0.207 176.517 176.300 0.016 0.000 1.088 8 D CA -0.803 53.200 54.000 0.004 0.000 0.854 8 D CB 0.971 41.766 40.800 -0.009 0.000 1.076 8 D HN 0.035 8.403 8.370 -0.003 0.000 0.533 9 I N 1.219 121.810 120.570 0.035 0.000 2.366 9 I HA 0.039 4.246 4.170 0.063 0.000 0.302 9 I C -0.597 175.601 176.117 0.134 0.000 1.194 9 I CA -0.158 61.181 61.300 0.066 0.000 1.667 9 I CB -1.024 37.005 38.000 0.049 0.000 1.501 9 I HN 0.283 8.511 8.210 0.030 0.000 0.776 10 H N 4.337 123.407 119.070 -0.001 0.000 4.119 10 H HA -0.279 4.276 4.556 -0.001 0.000 0.268 10 H C -1.989 173.338 175.328 -0.002 0.000 0.633 10 H CA 1.220 57.267 56.048 -0.001 0.000 0.755 10 H CB 0.009 29.770 29.762 -0.001 0.000 1.211 10 H HN -0.169 8.114 8.280 0.055 0.030 0.305 11 Q N 4.855 124.672 119.800 0.029 0.000 4.091 11 Q HA 0.130 4.534 4.340 0.106 0.000 0.152 11 Q C -2.677 173.325 176.000 0.003 0.000 0.856 11 Q CA 0.274 56.106 55.803 0.048 0.000 0.802 11 Q CB 1.281 30.031 28.738 0.020 0.000 1.506 11 Q HN 0.055 8.216 8.270 -0.182 0.000 0.468 12 E N 0.621 120.848 120.200 0.045 0.000 2.422 12 E HA 0.219 4.571 4.350 0.003 0.000 0.289 12 E C -1.530 175.102 176.600 0.054 0.000 0.985 12 E CA 0.261 56.669 56.400 0.013 0.000 0.812 12 E CB 2.630 32.302 29.700 -0.046 0.000 1.226 12 E HN 0.086 8.531 8.360 0.142 0.000 0.419 13 M N 5.320 124.935 119.600 0.026 0.000 1.998 13 M HA 0.231 4.739 4.480 0.047 0.000 0.289 13 M C -1.677 174.630 176.300 0.011 0.000 0.886 13 M CA -0.209 55.107 55.300 0.026 0.000 0.853 13 M CB 0.871 33.479 32.600 0.013 0.000 1.462 13 M HN 0.475 8.769 8.290 0.006 0.000 0.375 14 D N 1.461 121.873 120.400 0.021 0.000 2.614 14 D HA 0.168 4.813 4.640 0.007 0.000 0.264 14 D C -1.094 175.220 176.300 0.023 0.000 1.092 14 D CA -1.307 52.702 54.000 0.015 0.000 1.071 14 D CB 2.791 43.598 40.800 0.010 0.000 1.443 14 D HN -0.020 8.372 8.370 0.036 0.000 0.528 15 R N -0.187 120.326 120.500 0.022 0.000 2.679 15 R HA -0.012 4.342 4.340 0.022 0.000 0.268 15 R C 0.476 176.790 176.300 0.024 0.000 1.044 15 R CA 0.209 56.323 56.100 0.023 0.000 1.105 15 R CB 0.441 30.756 30.300 0.024 0.000 0.989 15 R HN 0.206 8.490 8.270 0.022 0.000 0.447 16 E N 3.855 124.069 120.200 0.023 0.000 2.773 16 E HA -0.103 4.264 4.350 0.029 0.000 0.302 16 E C -0.770 175.842 176.600 0.020 0.000 1.574 16 E CA 0.908 57.322 56.400 0.023 0.000 1.775 16 E CB -1.956 27.756 29.700 0.020 0.000 1.413 16 E HN 0.563 8.935 8.360 0.020 0.000 0.471 17 E N -3.523 116.689 120.200 0.020 0.000 1.337 17 E HA -0.073 4.287 4.350 0.017 0.000 0.210 17 E C -0.979 175.631 176.600 0.017 0.000 1.024 17 E CA 0.457 56.867 56.400 0.017 0.000 1.046 17 E CB 0.474 30.183 29.700 0.016 0.000 4.653 17 E HN 0.382 8.665 8.360 0.021 0.089 0.704 18 L N 0.782 122.016 121.223 0.018 0.000 2.476 18 L HA -0.037 4.314 4.340 0.018 0.000 0.255 18 L C -0.252 176.626 176.870 0.014 0.000 1.218 18 L CA 0.273 55.124 54.840 0.018 0.000 0.819 18 L CB 0.622 42.694 42.059 0.023 0.000 1.119 18 L HN -0.775 7.372 8.230 0.020 0.095 0.485 19 E N -2.532 117.675 120.200 0.012 0.000 2.369 19 E HA 0.254 4.606 4.350 0.004 0.000 0.270 19 E C -1.819 174.783 176.600 0.004 0.000 0.909 19 E CA -1.643 54.760 56.400 0.006 0.000 0.775 19 E CB 3.948 33.652 29.700 0.006 0.000 1.270 19 E HN -0.233 8.136 8.360 0.015 0.000 0.445 20 L N -0.208 121.013 121.223 -0.003 0.000 2.298 20 L HA 0.916 5.475 4.340 -0.001 -0.219 0.268 20 L C -0.244 176.625 176.870 -0.002 0.000 1.010 20 L CA -1.432 53.406 54.840 -0.004 0.000 0.812 20 L CB 3.661 45.712 42.059 -0.013 0.000 1.331 20 L HN 0.310 8.536 8.230 -0.007 0.000 0.450 21 E N -0.678 119.522 120.200 -0.000 0.000 2.378 21 E HA 0.188 4.538 4.350 0.001 0.000 0.282 21 E C -1.887 174.717 176.600 0.007 0.000 0.910 21 E CA -0.835 55.567 56.400 0.004 0.000 0.816 21 E CB 3.152 32.857 29.700 0.008 0.000 1.359 21 E HN 0.276 8.635 8.360 -0.001 0.000 0.397 22 E N 6.829 127.032 120.200 0.006 0.000 2.166 22 E HA -0.055 4.303 4.350 0.012 0.000 0.279 22 E C -0.966 175.646 176.600 0.021 0.000 1.095 22 E CA 0.233 56.640 56.400 0.012 0.000 0.888 22 E CB 0.473 30.177 29.700 0.007 0.000 1.041 22 E HN 0.272 8.633 8.360 0.002 0.000 0.414 23 V N 8.694 128.626 119.914 0.030 0.000 2.357 23 V HA 0.170 4.312 4.120 0.037 0.000 0.284 23 V C -1.438 174.693 176.094 0.061 0.000 1.018 23 V CA -1.782 60.542 62.300 0.041 0.000 0.841 23 V CB 1.394 33.239 31.823 0.037 0.000 0.991 23 V HN 0.381 8.589 8.190 0.030 0.000 0.437 24 D N 7.378 127.819 120.400 0.069 0.000 2.225 24 D HA 0.188 4.984 4.640 0.093 -0.100 0.249 24 D C -1.170 175.210 176.300 0.134 0.000 1.052 24 D CA 0.236 54.294 54.000 0.096 0.000 0.909 24 D CB 1.258 42.115 40.800 0.094 0.000 1.186 24 D HN 0.091 8.497 8.370 0.060 0.000 0.431 25 L N -1.742 119.587 121.223 0.177 0.000 2.230 25 L HA 0.201 4.661 4.340 0.200 0.000 0.255 25 L C -1.576 175.473 176.870 0.298 0.000 1.039 25 L CA -0.929 54.045 54.840 0.224 0.000 0.846 25 L CB 3.045 45.230 42.059 0.211 0.000 1.419 25 L HN -0.738 7.508 8.230 0.166 0.083 0.435 26 Y N -2.824 117.546 120.300 0.117 0.000 2.513 26 Y HA 0.200 4.799 4.550 0.081 0.000 0.340 26 Y C -0.648 175.325 175.900 0.121 0.000 1.055 26 Y CA -0.131 58.026 58.100 0.095 0.000 1.020 26 Y CB 3.603 42.093 38.460 0.050 0.000 1.301 26 Y HN 0.046 8.509 8.280 0.306 0.000 0.453 27 R N 5.917 126.490 120.500 0.122 0.000 2.724 27 R HA 0.268 4.711 4.340 0.173 0.000 0.284 27 R C -0.367 176.003 176.300 0.116 0.000 1.481 27 R CA -1.145 55.044 56.100 0.147 0.000 1.652 27 R CB 0.237 30.649 30.300 0.188 0.000 1.175 27 R HN 0.431 8.619 8.270 -0.137 0.000 0.613 28 M N -1.052 118.662 119.600 0.190 0.000 2.331 28 M HA -0.286 4.307 4.480 0.188 0.000 0.260 28 M C -0.789 175.565 176.300 0.091 0.000 1.072 28 M CA 2.311 57.708 55.300 0.162 0.000 1.065 28 M CB 0.083 32.774 32.600 0.152 0.000 1.392 28 M HN 0.147 8.584 8.290 0.244 0.000 0.427 29 N N -3.995 114.753 118.700 0.080 0.000 2.503 29 N HA 0.139 4.909 4.740 0.049 0.000 0.287 29 N C -0.053 175.491 175.510 0.057 0.000 1.096 29 N CA -0.223 52.861 53.050 0.057 0.000 0.936 29 N CB 2.211 40.726 38.487 0.047 0.000 1.570 29 N HN -0.723 7.667 8.380 0.094 0.045 0.504 30 S N 3.986 119.717 115.700 0.051 0.000 2.423 30 S HA -0.470 4.047 4.470 0.078 0.000 0.238 30 S C 1.036 175.660 174.600 0.041 0.000 1.028 30 S CA 2.969 61.202 58.200 0.055 0.000 1.000 30 S CB 0.247 63.473 63.200 0.044 0.000 0.797 30 S HN 0.522 8.857 8.310 0.042 0.000 0.487 31 Q N -2.394 117.427 119.800 0.034 0.000 2.368 31 Q HA -0.192 4.160 4.340 0.019 0.000 0.210 31 Q C -0.014 176.000 176.000 0.022 0.000 0.982 31 Q CA 1.291 57.109 55.803 0.024 0.000 0.884 31 Q CB 0.008 28.759 28.738 0.022 0.000 0.933 31 Q HN -0.244 8.012 8.270 0.034 0.034 0.460 32 D N 0.440 120.859 120.400 0.033 0.000 2.304 32 D HA 0.037 4.690 4.640 0.021 0.000 0.250 32 D C -1.294 175.010 176.300 0.007 0.000 1.107 32 D CA 0.604 54.620 54.000 0.028 0.000 0.885 32 D CB 0.537 41.368 40.800 0.052 0.000 1.192 32 D HN 0.187 8.390 8.370 0.045 0.194 0.436 33 K N 0.398 120.790 120.400 -0.014 0.000 2.203 33 K HA 0.271 4.548 4.320 -0.071 0.000 0.251 33 K C 0.719 177.276 176.600 -0.071 0.000 0.944 33 K CA -1.219 55.038 56.287 -0.050 0.000 0.829 33 K CB 1.978 34.454 32.500 -0.040 0.000 1.125 33 K HN -0.044 8.202 8.250 -0.006 0.000 0.430 34 L N 2.106 123.246 121.223 -0.138 0.000 2.081 34 L HA -0.317 3.947 4.340 -0.127 0.000 0.212 34 L C 1.498 178.324 176.870 -0.074 0.000 1.080 34 L CA 2.351 57.105 54.840 -0.144 0.000 0.754 34 L CB -0.547 41.369 42.059 -0.239 0.000 0.893 34 L HN 0.742 8.859 8.230 -0.189 0.000 0.433 35 G N -5.276 103.486 108.800 -0.063 0.000 2.221 35 G HA2 -0.308 3.633 3.960 -0.031 0.000 0.265 35 G HA3 -0.308 3.636 3.960 -0.025 0.000 0.265 35 G C -1.718 173.164 174.900 -0.029 0.000 1.041 35 G CA 0.956 46.034 45.100 -0.036 0.000 0.807 35 G HN 0.081 8.323 8.290 -0.074 0.003 0.502 36 L N -5.470 115.729 121.223 -0.040 0.000 2.406 36 L HA 0.827 5.310 4.340 -0.012 -0.151 0.270 36 L C -1.456 175.401 176.870 -0.020 0.000 0.982 36 L CA -1.723 53.102 54.840 -0.025 0.000 0.843 36 L CB 1.674 43.716 42.059 -0.028 0.000 1.225 36 L HN -0.630 7.555 8.230 -0.059 0.009 0.412 37 T N 3.677 118.229 114.554 -0.003 0.000 2.913 37 T HA 0.184 4.532 4.350 -0.003 0.000 0.287 37 T C -1.088 173.628 174.700 0.026 0.000 1.008 37 T CA 0.176 62.280 62.100 0.006 0.000 1.067 37 T CB 1.823 70.697 68.868 0.010 0.000 0.996 37 T HN 0.378 8.508 8.240 0.001 0.111 0.513 38 V N 3.558 123.495 119.914 0.038 0.000 3.046 38 V HA 0.798 5.177 4.120 0.081 -0.210 0.316 38 V C -1.736 174.419 176.094 0.102 0.000 1.104 38 V CA -2.638 59.706 62.300 0.073 0.000 1.006 38 V CB 3.461 35.323 31.823 0.066 0.000 1.058 38 V HN 0.075 8.282 8.190 0.029 0.000 0.440 39 C N 2.886 122.285 119.300 0.164 0.000 3.311 39 C HA 0.278 4.838 4.460 0.168 0.000 0.325 39 C C -2.263 172.930 174.990 0.339 0.000 1.352 39 C CA -1.496 57.641 59.018 0.198 0.000 1.308 39 C CB 3.011 30.831 27.740 0.133 0.000 1.619 39 C HN 0.504 8.847 8.230 0.189 0.000 0.469 40 Y N 0.854 121.210 120.300 0.094 0.000 2.458 40 Y HA 0.264 4.919 4.550 0.175 0.000 0.322 40 Y C 0.473 176.438 175.900 0.108 0.000 1.259 40 Y CA 0.693 58.865 58.100 0.120 0.000 1.302 40 Y CB 1.596 40.098 38.460 0.069 0.000 1.314 40 Y HN 0.256 8.741 8.280 0.342 0.000 0.509 41 R N -1.225 119.337 120.500 0.103 0.000 3.062 41 R HA 0.106 4.470 4.340 0.040 0.000 0.161 41 R C -0.270 176.045 176.300 0.025 0.000 0.778 41 R CA -0.259 55.858 56.100 0.028 0.000 1.168 41 R CB 1.934 32.175 30.300 -0.098 0.000 1.618 41 R HN 0.464 8.683 8.270 -0.086 0.000 0.566 42 T N -0.336 114.207 114.554 -0.017 0.000 14.015 42 T HA -0.346 3.981 4.350 -0.038 0.000 0.419 42 T C 0.248 174.952 174.700 0.008 0.000 1.441 42 T CA 2.174 64.276 62.100 0.003 0.000 2.337 42 T CB -0.991 67.927 68.868 0.083 0.000 2.767 42 T HN 0.145 8.324 8.240 -0.103 0.000 0.341 43 D N -0.028 120.384 120.400 0.020 0.000 2.955 43 D HA -0.120 4.529 4.640 0.014 0.000 0.226 43 D C -1.439 174.865 176.300 0.007 0.000 1.178 43 D CA 1.431 55.436 54.000 0.009 0.000 0.808 43 D CB 0.007 40.803 40.800 -0.006 0.000 1.099 43 D HN 0.214 8.606 8.370 0.036 0.000 0.421 44 D N -2.936 117.471 120.400 0.011 0.000 2.931 44 D HA 0.077 4.722 4.640 0.009 0.000 0.215 44 D C -0.643 175.665 176.300 0.012 0.000 1.297 44 D CA -0.723 53.283 54.000 0.009 0.000 0.892 44 D CB 1.348 42.153 40.800 0.008 0.000 1.642 44 D HN -0.665 7.679 8.370 0.016 0.035 0.560 45 E N 3.032 123.239 120.200 0.013 0.000 2.442 45 E HA -0.086 4.275 4.350 0.019 0.000 0.195 45 E C 0.368 176.975 176.600 0.012 0.000 1.030 45 E CA 0.629 57.038 56.400 0.015 0.000 0.869 45 E CB 0.213 29.922 29.700 0.014 0.000 0.857 45 E HN 0.385 8.751 8.360 0.011 0.000 0.505 46 D N 0.017 120.422 120.400 0.009 0.000 2.103 46 D HA -0.068 4.577 4.640 0.007 0.000 0.199 46 D C -0.776 175.526 176.300 0.003 0.000 0.978 46 D CA 2.671 56.675 54.000 0.006 0.000 0.829 46 D CB 0.926 41.730 40.800 0.006 0.000 0.981 46 D HN -0.257 8.440 8.370 0.008 -0.322 0.464 47 D N -6.333 114.067 120.400 -0.001 0.000 2.625 47 D HA 0.005 4.639 4.640 -0.010 0.000 0.203 47 D C -0.803 175.479 176.300 -0.030 0.000 1.230 47 D CA -0.129 53.863 54.000 -0.014 0.000 0.784 47 D CB 1.473 42.263 40.800 -0.016 0.000 1.936 47 D HN -0.415 7.956 8.370 0.002 0.000 0.522 48 I N 3.250 123.779 120.570 -0.068 0.000 2.528 48 I HA -0.117 4.008 4.170 -0.076 0.000 0.129 48 I C -0.400 175.643 176.117 -0.124 0.000 1.009 48 I CA 1.488 62.705 61.300 -0.138 0.000 1.319 48 I CB 0.722 38.523 38.000 -0.331 0.000 1.133 48 I HN -0.071 8.104 8.210 -0.059 0.000 0.441 49 G N -4.030 104.595 108.800 -0.293 0.000 2.621 49 G HA2 -0.137 3.601 3.960 -0.369 0.000 0.355 49 G HA3 -0.137 3.622 3.960 -0.336 0.000 0.355 49 G C -1.556 172.963 174.900 -0.635 0.000 1.509 49 G CA -1.038 43.822 45.100 -0.400 0.000 1.000 49 G HN -0.425 7.565 8.290 -0.500 0.000 0.646 50 I N 3.771 123.994 120.570 -0.578 0.000 2.441 50 I HA 0.176 4.254 4.170 -0.153 0.000 0.287 50 I C -1.053 174.729 176.117 -0.557 0.000 1.049 50 I CA -0.069 61.023 61.300 -0.345 0.000 1.381 50 I CB 0.569 38.505 38.000 -0.107 0.000 1.409 50 I HN 0.390 8.331 8.210 -0.449 0.000 0.523 51 Y N 4.615 124.913 120.300 -0.004 0.000 2.605 51 Y HA 0.550 5.288 4.550 -0.005 -0.191 0.343 51 Y C -0.400 175.509 175.900 0.016 0.000 1.036 51 Y CA -2.360 55.740 58.100 -0.000 0.000 1.065 51 Y CB 4.486 42.941 38.460 -0.010 0.000 1.288 51 Y HN 0.168 8.577 8.280 0.215 0.000 0.481 52 I N 1.625 122.297 120.570 0.170 0.000 2.396 52 I HA 0.155 4.530 4.170 0.078 -0.158 0.289 52 I C 0.727 176.899 176.117 0.092 0.000 1.056 52 I CA -0.002 61.356 61.300 0.098 0.000 1.365 52 I CB -1.226 36.812 38.000 0.063 0.000 1.407 52 I HN 0.241 8.536 8.210 0.186 0.026 0.509 53 S N 9.377 125.121 115.700 0.073 0.000 2.387 53 S HA -0.039 4.465 4.470 0.057 0.000 0.221 53 S C -0.211 174.410 174.600 0.034 0.000 1.041 53 S CA 1.691 59.924 58.200 0.055 0.000 0.959 53 S CB 1.237 64.469 63.200 0.054 0.000 0.843 53 S HN 0.449 8.675 8.310 0.068 0.125 0.488 54 E N -0.784 119.433 120.200 0.028 0.000 2.367 54 E HA 0.268 4.629 4.350 0.018 0.000 0.273 54 E C -2.827 173.781 176.600 0.013 0.000 0.903 54 E CA -1.127 55.283 56.400 0.018 0.000 0.764 54 E CB 4.102 33.809 29.700 0.012 0.000 1.252 54 E HN -0.695 7.683 8.360 0.030 0.000 0.446 55 I N 2.941 123.517 120.570 0.010 0.000 2.529 55 I HA 0.317 4.637 4.170 0.002 -0.149 0.284 55 I C -1.383 174.736 176.117 0.004 0.000 1.088 55 I CA -1.948 59.356 61.300 0.006 0.000 1.062 55 I CB 1.791 39.797 38.000 0.010 0.000 1.218 55 I HN 0.265 8.481 8.210 0.010 0.000 0.442 56 D N 9.954 130.354 120.400 -0.000 0.000 2.424 56 D HA 0.204 4.845 4.640 0.001 0.000 0.244 56 D C -0.732 175.569 176.300 0.002 0.000 1.134 56 D CA -1.249 52.751 54.000 0.000 0.000 0.881 56 D CB 1.328 42.126 40.800 -0.003 0.000 1.191 56 D HN 0.589 8.849 8.370 -0.004 0.108 0.445 57 P HA -0.073 4.350 4.420 0.006 0.000 0.225 57 P C -1.163 176.140 177.300 0.005 0.000 1.156 57 P CA 1.081 64.184 63.100 0.005 0.000 0.787 57 P CB 0.584 32.287 31.700 0.005 0.000 0.802 58 N N -0.348 118.355 118.700 0.004 0.000 2.976 58 N HA 0.142 4.886 4.740 0.006 0.000 0.255 58 N C -1.743 173.769 175.510 0.004 0.000 1.312 58 N CA -0.505 52.548 53.050 0.005 0.000 0.897 58 N CB 0.492 38.981 38.487 0.004 0.000 1.184 58 N HN -0.179 8.173 8.380 0.003 0.029 0.497 59 S N -1.712 113.991 115.700 0.005 0.000 2.607 59 S HA 0.248 4.719 4.470 0.003 0.000 0.273 59 S C -0.222 174.384 174.600 0.010 0.000 1.148 59 S CA -1.363 56.838 58.200 0.002 0.000 0.833 59 S CB 3.080 66.275 63.200 -0.008 0.000 1.130 59 S HN -0.673 7.641 8.310 0.007 0.000 0.470 60 I N 2.053 122.631 120.570 0.012 0.000 2.121 60 I HA -0.565 3.633 4.170 0.047 0.000 0.243 60 I C 1.601 177.738 176.117 0.033 0.000 1.047 60 I CA 5.308 66.628 61.300 0.033 0.000 1.308 60 I CB -0.647 37.376 38.000 0.039 0.000 1.015 60 I HN -0.075 8.137 8.210 0.004 0.000 0.410 61 A N -0.486 122.343 122.820 0.014 0.000 1.835 61 A HA -0.431 3.980 4.320 0.032 -0.072 0.215 61 A C 1.011 178.606 177.584 0.018 0.000 1.199 61 A CA 2.454 54.501 52.037 0.017 0.000 0.615 61 A CB -0.785 18.215 19.000 0.001 0.000 0.838 61 A HN -0.761 7.399 8.150 -0.004 -0.013 0.444 62 A N -2.336 120.491 122.820 0.011 0.000 1.915 62 A HA -0.312 4.014 4.320 0.011 0.000 0.220 62 A C 1.898 179.490 177.584 0.014 0.000 1.198 62 A CA 2.651 54.694 52.037 0.011 0.000 0.647 62 A CB -0.237 18.767 19.000 0.007 0.000 0.825 62 A HN -0.578 7.575 8.150 0.005 0.000 0.456 63 K N -3.774 116.636 120.400 0.017 0.000 2.009 63 K HA -0.275 4.053 4.320 0.013 0.000 0.210 63 K C 1.308 177.920 176.600 0.019 0.000 1.049 63 K CA 2.456 58.753 56.287 0.017 0.000 0.929 63 K CB 0.195 32.708 32.500 0.022 0.000 0.714 63 K HN 0.076 8.217 8.250 0.017 0.119 0.440 64 D N -4.325 116.092 120.400 0.028 0.000 3.206 64 D HA 0.100 4.753 4.640 0.022 0.000 0.267 64 D C -0.114 176.205 176.300 0.032 0.000 1.506 64 D CA 0.413 54.432 54.000 0.031 0.000 1.173 64 D CB 2.405 43.234 40.800 0.048 0.000 1.141 64 D HN -0.050 8.168 8.370 0.034 0.172 0.350 65 G N 0.061 108.886 108.800 0.041 0.000 2.417 65 G HA2 -0.335 3.650 3.960 0.042 0.000 0.285 65 G HA3 -0.335 3.646 3.960 0.035 0.000 0.285 65 G C -0.004 174.911 174.900 0.025 0.000 0.715 65 G CA 0.816 45.938 45.100 0.036 0.000 1.206 65 G HN -0.365 7.956 8.290 0.052 0.000 0.292 66 R N 2.621 123.135 120.500 0.024 0.000 2.249 66 R HA -0.417 3.953 4.340 0.017 -0.021 0.230 66 R C 0.221 176.532 176.300 0.018 0.000 1.121 66 R CA 1.293 57.405 56.100 0.019 0.000 0.997 66 R CB -0.443 29.867 30.300 0.017 0.000 0.867 66 R HN 0.179 8.465 8.270 0.026 0.000 0.465 67 I N -3.444 117.138 120.570 0.020 0.000 3.160 67 I HA -0.404 3.961 4.170 0.021 -0.182 0.311 67 I C -0.227 175.901 176.117 0.018 0.000 1.218 67 I CA 1.718 63.030 61.300 0.019 0.000 1.440 67 I CB 0.116 38.126 38.000 0.016 0.000 1.310 67 I HN -0.450 7.715 8.210 0.022 0.058 0.575 68 R N 3.236 123.749 120.500 0.022 0.000 2.929 68 R HA 0.337 4.688 4.340 0.018 0.000 0.259 68 R C -1.971 174.346 176.300 0.028 0.000 1.141 68 R CA -1.501 54.612 56.100 0.022 0.000 0.991 68 R CB 4.476 34.788 30.300 0.021 0.000 1.287 68 R HN -0.513 7.975 8.270 0.026 -0.203 0.450 69 E N -0.208 120.008 120.200 0.026 0.000 2.257 69 E HA -0.265 4.107 4.350 0.037 0.000 0.278 69 E C 0.325 176.947 176.600 0.037 0.000 1.049 69 E CA 1.200 57.618 56.400 0.031 0.000 0.876 69 E CB -0.355 29.358 29.700 0.022 0.000 1.035 69 E HN 0.170 8.543 8.360 0.021 0.000 0.419 70 G N 5.513 114.348 108.800 0.057 0.000 2.173 70 G HA2 -0.398 3.601 3.960 0.065 0.000 0.174 70 G HA3 -0.398 3.584 3.960 0.036 0.000 0.174 70 G C -1.304 173.661 174.900 0.108 0.000 1.025 70 G CA -0.391 44.748 45.100 0.065 0.000 0.706 70 G HN 0.275 8.607 8.290 0.071 0.000 0.499 71 D N 0.288 120.759 120.400 0.119 0.000 2.233 71 D HA 0.218 4.919 4.640 0.101 0.000 0.240 71 D C -1.085 175.291 176.300 0.126 0.000 1.074 71 D CA -0.943 53.119 54.000 0.105 0.000 0.838 71 D CB 2.075 42.908 40.800 0.054 0.000 1.124 71 D HN -0.569 7.864 8.370 0.105 0.000 0.475 72 R N 5.274 125.840 120.500 0.110 0.000 2.210 72 R HA 0.094 4.411 4.340 -0.269 -0.138 0.338 72 R C -0.345 175.865 176.300 -0.150 0.000 1.062 72 R CA -0.118 55.919 56.100 -0.106 0.000 0.902 72 R CB 0.390 30.649 30.300 -0.067 0.000 1.050 72 R HN 0.410 8.751 8.270 0.118 0.000 0.461 73 I N 7.971 128.424 120.570 -0.195 0.000 2.496 73 I HA -0.016 4.398 4.170 -0.071 -0.286 0.285 73 I C -0.446 175.588 176.117 -0.139 0.000 1.080 73 I CA 0.946 62.174 61.300 -0.121 0.000 1.404 73 I CB 0.504 38.454 38.000 -0.084 0.000 1.403 73 I HN 0.433 8.490 8.210 -0.256 0.000 0.539 74 I N 4.019 124.540 120.570 -0.082 0.000 3.136 74 I HA -0.050 4.063 4.170 -0.095 0.000 0.262 74 I C -0.536 175.555 176.117 -0.043 0.000 1.132 74 I CA -0.893 60.365 61.300 -0.069 0.000 1.450 74 I CB 1.187 39.157 38.000 -0.049 0.000 1.315 74 I HN -0.439 7.738 8.210 -0.055 0.000 0.460 75 Q N -3.947 115.838 119.800 -0.026 0.000 2.456 75 Q HA 0.678 5.132 4.340 -0.010 -0.120 0.284 75 Q C -1.910 174.094 176.000 0.007 0.000 1.061 75 Q CA -1.496 54.302 55.803 -0.009 0.000 0.799 75 Q CB 5.100 33.834 28.738 -0.007 0.000 1.445 75 Q HN -0.679 7.577 8.270 -0.023 0.000 0.411 76 I N -0.127 120.456 120.570 0.021 0.000 2.437 76 I HA 0.090 4.293 4.170 0.055 0.000 0.279 76 I C -0.330 175.816 176.117 0.049 0.000 1.028 76 I CA -0.428 60.902 61.300 0.050 0.000 1.142 76 I CB 0.728 38.767 38.000 0.066 0.000 1.266 76 I HN 0.140 8.310 8.210 0.018 0.051 0.461 77 N N 7.142 125.870 118.700 0.046 0.000 2.936 77 N HA -0.306 4.505 4.740 0.016 -0.061 0.236 77 N C -0.437 175.074 175.510 0.001 0.000 0.930 77 N CA 1.706 54.766 53.050 0.016 0.000 0.966 77 N CB -0.145 38.339 38.487 -0.004 0.000 1.090 77 N HN 1.414 9.700 8.380 0.052 0.125 0.592 78 G N -4.563 104.240 108.800 0.006 0.000 2.148 78 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.157 78 G HA3 -0.359 3.597 3.960 -0.006 0.000 0.157 78 G C -1.547 173.353 174.900 -0.000 0.000 1.012 78 G CA -0.244 44.855 45.100 -0.002 0.000 0.677 78 G HN 0.157 8.452 8.290 0.013 0.003 0.506 79 I N -0.014 120.560 120.570 0.005 0.000 2.525 79 I HA 0.042 4.214 4.170 0.004 0.000 0.301 79 I C -0.963 175.157 176.117 0.005 0.000 0.992 79 I CA -0.929 60.374 61.300 0.006 0.000 1.162 79 I CB 2.186 40.193 38.000 0.011 0.000 1.332 79 I HN -0.951 7.213 8.210 0.011 0.053 0.458 80 E N 6.363 126.566 120.200 0.004 0.000 2.001 80 E HA 0.050 4.397 4.350 -0.005 0.000 0.279 80 E C -0.703 175.900 176.600 0.004 0.000 1.045 80 E CA -1.238 55.162 56.400 0.001 0.000 0.833 80 E CB 0.139 29.840 29.700 0.002 0.000 1.077 80 E HN 0.203 8.566 8.360 0.005 0.000 0.397 81 V N 2.838 122.753 119.914 0.001 0.000 3.051 81 V HA -0.039 4.092 4.120 0.018 0.000 0.306 81 V C -0.530 175.571 176.094 0.012 0.000 1.083 81 V CA -0.567 61.739 62.300 0.010 0.000 1.104 81 V CB 0.805 32.634 31.823 0.009 0.000 1.027 81 V HN -0.028 8.159 8.190 -0.007 0.000 0.483 82 Q N 0.492 120.313 119.800 0.034 0.000 1.983 82 Q HA 0.159 4.518 4.340 0.031 0.000 0.204 82 Q C -1.445 174.614 176.000 0.099 0.000 0.789 82 Q CA -0.255 55.576 55.803 0.047 0.000 1.007 82 Q CB 1.211 29.970 28.738 0.035 0.000 1.229 82 Q HN 0.362 8.656 8.270 0.041 0.000 0.431 83 N N -0.771 118.002 118.700 0.121 0.000 2.636 83 N HA 0.214 5.122 4.740 0.280 0.000 0.261 83 N C -0.497 175.118 175.510 0.174 0.000 1.195 83 N CA -0.119 53.030 53.050 0.165 0.000 0.902 83 N CB 2.471 40.997 38.487 0.065 0.000 1.627 83 N HN -0.566 7.870 8.380 0.092 0.000 0.491 84 R N 2.073 122.687 120.500 0.191 0.000 2.070 84 R HA -0.394 4.103 4.340 0.261 0.000 0.232 84 R C 1.004 177.325 176.300 0.034 0.000 1.138 84 R CA 3.692 59.876 56.100 0.139 0.000 0.936 84 R CB -0.019 30.239 30.300 -0.071 0.000 0.839 84 R HN 0.656 8.955 8.270 0.049 0.000 0.429 85 E N -2.168 118.016 120.200 -0.027 0.000 2.086 85 E HA -0.376 3.960 4.350 -0.023 0.000 0.205 85 E C 2.310 178.912 176.600 0.004 0.000 1.027 85 E CA 3.735 60.123 56.400 -0.020 0.000 0.830 85 E CB -0.739 28.941 29.700 -0.034 0.000 0.751 85 E HN 0.340 8.653 8.360 -0.079 0.000 0.456 86 E N -0.864 119.346 120.200 0.015 0.000 2.070 86 E HA -0.355 4.006 4.350 0.019 0.000 0.197 86 E C 2.093 178.710 176.600 0.028 0.000 1.004 86 E CA 3.002 59.416 56.400 0.024 0.000 0.805 86 E CB -0.905 28.813 29.700 0.029 0.000 0.744 86 E HN 0.312 8.681 8.360 0.016 0.000 0.451 87 A N -1.996 120.846 122.820 0.036 0.000 1.986 87 A HA -0.209 4.127 4.320 0.027 0.000 0.220 87 A C 2.565 180.157 177.584 0.013 0.000 1.171 87 A CA 3.041 55.095 52.037 0.029 0.000 0.640 87 A CB -0.677 18.349 19.000 0.042 0.000 0.811 87 A HN -0.089 8.009 8.150 0.050 0.082 0.451 88 V N -1.675 118.243 119.914 0.008 0.000 2.492 88 V HA -0.358 3.743 4.120 -0.030 0.000 0.241 88 V C 1.644 177.732 176.094 -0.009 0.000 1.041 88 V CA 3.172 65.465 62.300 -0.013 0.000 1.057 88 V CB 0.229 32.044 31.823 -0.013 0.000 0.711 88 V HN -0.280 7.770 8.190 0.014 0.148 0.468 89 A N 1.068 123.892 122.820 0.006 0.000 1.884 89 A HA -0.254 4.072 4.320 0.010 0.000 0.219 89 A C 3.377 180.986 177.584 0.041 0.000 1.197 89 A CA 3.094 55.141 52.037 0.016 0.000 0.637 89 A CB -0.488 18.521 19.000 0.016 0.000 0.827 89 A HN 0.651 8.621 8.150 0.006 0.184 0.450 90 L N -2.059 119.195 121.223 0.052 0.000 2.013 90 L HA -0.342 4.059 4.340 0.101 0.000 0.212 90 L C 2.062 179.037 176.870 0.175 0.000 1.073 90 L CA 2.936 57.836 54.840 0.101 0.000 0.753 90 L CB 0.133 42.244 42.059 0.087 0.000 0.890 90 L HN 0.547 8.681 8.230 0.039 0.119 0.432 91 L N -7.843 113.408 121.223 0.046 0.000 2.456 91 L HA -0.151 4.036 4.340 -0.254 0.000 0.224 91 L C 0.059 176.819 176.870 -0.184 0.000 1.148 91 L CA 1.170 55.904 54.840 -0.175 0.000 0.825 91 L CB -0.713 41.202 42.059 -0.240 0.000 0.937 91 L HN -0.544 7.606 8.230 0.011 0.087 0.450 92 T N -6.403 108.151 114.554 0.000 0.000 3.256 92 T HA 0.033 4.383 4.350 -0.000 0.000 0.249 92 T C -0.570 174.189 174.700 0.099 0.000 0.975 92 T CA -1.267 60.848 62.100 0.025 0.000 1.011 92 T CB 0.355 69.220 68.868 -0.005 0.000 1.127 92 T HN -0.293 7.813 8.240 0.031 0.152 0.543 93 S N 1.242 117.067 115.700 0.208 0.000 2.457 93 S HA 0.045 4.571 4.470 0.093 0.000 0.289 93 S C 0.155 174.836 174.600 0.135 0.000 1.163 93 S CA -0.559 57.732 58.200 0.152 0.000 1.078 93 S CB 1.142 64.424 63.200 0.136 0.000 0.987 93 S HN -0.635 7.833 8.310 0.366 0.061 0.482 94 E N 7.892 128.132 120.200 0.067 0.000 2.422 94 E HA 0.010 4.399 4.350 0.065 0.000 0.267 94 E C -0.945 175.658 176.600 0.004 0.000 1.466 94 E CA 0.803 57.229 56.400 0.042 0.000 1.767 94 E CB -1.307 28.411 29.700 0.029 0.000 1.471 94 E HN 0.707 9.098 8.360 0.050 0.000 0.446 95 E N -2.314 117.871 120.200 -0.024 0.000 2.926 95 E HA 0.028 4.343 4.350 -0.059 0.000 0.232 95 E C -1.104 175.403 176.600 -0.155 0.000 1.095 95 E CA 0.320 56.678 56.400 -0.069 0.000 1.755 95 E CB 2.050 31.718 29.700 -0.052 0.000 2.411 95 E HN -0.414 7.842 8.360 -0.013 0.096 1.046 96 N N 0.714 119.277 118.700 -0.228 0.000 2.420 96 N HA -0.069 4.458 4.740 -0.355 0.000 0.262 96 N C -0.336 174.727 175.510 -0.745 0.000 1.144 96 N CA 0.501 53.267 53.050 -0.474 0.000 0.952 96 N CB -0.389 37.749 38.487 -0.582 0.000 1.081 96 N HN 0.006 8.297 8.380 -0.149 0.000 0.480 97 K N 2.036 122.096 120.400 -0.568 0.000 2.108 97 K HA -0.138 3.945 4.320 -0.394 0.000 0.204 97 K C -0.828 175.397 176.600 -0.624 0.000 1.036 97 K CA 1.473 57.451 56.287 -0.514 0.000 0.965 97 K CB 1.209 33.472 32.500 -0.396 0.000 0.804 97 K HN 0.186 8.174 8.250 -0.437 0.000 0.454 98 N N -1.930 116.436 118.700 -0.557 0.000 2.415 98 N HA 0.003 4.756 4.740 -0.326 -0.209 0.250 98 N C -0.913 174.412 175.510 -0.309 0.000 1.127 98 N CA -0.620 52.209 53.050 -0.368 0.000 0.945 98 N CB -0.784 37.561 38.487 -0.237 0.000 1.196 98 N HN -0.377 7.715 8.380 -0.480 0.000 0.499 99 F N 4.017 123.933 119.950 -0.056 0.000 2.405 99 F HA -0.019 4.488 4.527 -0.033 0.000 0.358 99 F C -0.282 175.514 175.800 -0.006 0.000 1.151 99 F CA -0.255 57.729 58.000 -0.027 0.000 1.161 99 F CB 0.319 39.308 39.000 -0.018 0.000 1.245 99 F HN -0.386 8.008 8.300 0.156 0.000 0.545 100 S N 5.140 120.912 115.700 0.120 0.000 2.695 100 S HA 0.303 5.070 4.470 0.093 -0.242 0.275 100 S C -0.896 173.751 174.600 0.078 0.000 1.203 100 S CA -0.724 57.525 58.200 0.082 0.000 1.061 100 S CB 0.133 63.355 63.200 0.037 0.000 1.152 100 S HN 0.157 8.504 8.310 0.062 0.000 0.495 101 L N 4.111 125.384 121.223 0.084 0.000 2.421 101 L HA 0.458 4.956 4.340 0.055 -0.125 0.263 101 L C -0.965 175.923 176.870 0.029 0.000 1.122 101 L CA -1.256 53.617 54.840 0.055 0.000 0.804 101 L CB 0.615 42.702 42.059 0.046 0.000 1.150 101 L HN -0.075 8.212 8.230 0.095 0.000 0.457 102 L N -0.819 120.411 121.223 0.012 0.000 2.330 102 L HA 0.492 4.980 4.340 0.006 -0.145 0.271 102 L C -1.093 175.772 176.870 -0.008 0.000 1.013 102 L CA -1.419 53.421 54.840 0.001 0.000 0.816 102 L CB 3.223 45.277 42.059 -0.008 0.000 1.287 102 L HN 0.234 8.469 8.230 0.008 0.000 0.435 103 I N -6.212 114.355 120.570 -0.005 0.000 2.913 103 I HA 0.850 5.261 4.170 -0.018 -0.251 0.302 103 I C -2.060 174.058 176.117 0.001 0.000 1.246 103 I CA -1.962 59.335 61.300 -0.004 0.000 1.010 103 I CB 4.679 42.684 38.000 0.009 0.000 1.259 103 I HN -0.488 7.721 8.210 -0.002 0.000 0.434 104 A N 2.114 124.938 122.820 0.007 0.000 2.279 104 A HA 0.563 5.054 4.320 0.008 -0.166 0.306 104 A C -1.303 176.298 177.584 0.027 0.000 1.300 104 A CA -1.104 50.943 52.037 0.016 0.000 0.925 104 A CB 0.665 19.678 19.000 0.022 0.000 1.152 104 A HN 0.071 8.226 8.150 0.008 0.000 0.544 105 R N 4.559 125.071 120.500 0.020 0.000 2.494 105 R HA 0.592 4.948 4.340 0.027 0.000 0.305 105 R C -2.351 173.961 176.300 0.019 0.000 0.959 105 R CA -3.389 52.724 56.100 0.021 0.000 0.864 105 R CB 3.150 33.460 30.300 0.017 0.000 1.159 105 R HN 0.796 8.959 8.270 0.014 0.116 0.446 106 P HA 0.180 4.610 4.420 0.018 0.000 0.277 106 P C -1.167 176.142 177.300 0.015 0.000 1.240 106 P CA -0.640 62.471 63.100 0.018 0.000 0.798 106 P CB 0.961 32.672 31.700 0.019 0.000 0.979 107 E N 1.118 121.326 120.200 0.013 0.000 2.202 107 E HA 0.061 4.418 4.350 0.011 0.000 0.272 107 E C 0.819 177.426 176.600 0.012 0.000 0.951 107 E CA -0.934 55.473 56.400 0.011 0.000 0.813 107 E CB 1.475 31.181 29.700 0.010 0.000 1.151 107 E HN -0.128 8.240 8.360 0.014 0.000 0.398 108 L N 1.092 122.321 121.223 0.011 0.000 3.519 108 L HA -0.481 3.865 4.340 0.011 0.000 0.056 108 L C -0.427 176.452 176.870 0.014 0.000 4.396 108 L CA 1.658 56.505 54.840 0.012 0.000 0.548 108 L CB -0.746 41.320 42.059 0.012 0.000 3.530 108 L HN 0.484 8.720 8.230 0.010 0.000 0.816 109 Q N -2.952 116.857 119.800 0.015 0.000 3.245 109 Q HA -0.345 4.005 4.340 0.016 0.000 0.024 109 Q C -0.851 175.160 176.000 0.019 0.000 1.716 109 Q CA 0.323 56.136 55.803 0.016 0.000 0.236 109 Q CB 0.556 29.304 28.738 0.017 0.000 0.624 109 Q HN 0.048 8.291 8.270 0.014 0.036 0.322 110 L N 1.775 123.010 121.223 0.019 0.000 2.489 110 L HA -0.168 4.184 4.340 0.021 0.000 0.285 110 L C -0.163 176.725 176.870 0.029 0.000 1.259 110 L CA 0.908 55.761 54.840 0.022 0.000 0.828 110 L CB 0.530 42.600 42.059 0.019 0.000 1.094 110 L HN 0.017 8.258 8.230 0.017 0.000 0.524 111 D N -0.173 120.248 120.400 0.035 0.000 2.428 111 D HA 0.043 4.711 4.640 0.047 0.000 0.221 111 D C -0.684 175.654 176.300 0.063 0.000 1.123 111 D CA 0.055 54.085 54.000 0.050 0.000 0.869 111 D CB -0.052 40.781 40.800 0.055 0.000 1.032 111 D HN 0.170 8.559 8.370 0.032 0.000 0.506 112 E N 3.125 123.366 120.200 0.068 0.000 3.191 112 E HA 0.162 4.569 4.350 0.095 0.000 0.303 112 E C -0.687 175.970 176.600 0.095 0.000 1.197 112 E CA -0.021 56.426 56.400 0.078 0.000 0.901 112 E CB 0.438 30.166 29.700 0.048 0.000 1.446 112 E HN 0.374 8.770 8.360 0.060 0.000 0.385 113 G N 0.630 109.515 108.800 0.142 0.000 2.694 113 G HA2 -0.004 4.015 3.960 0.098 0.000 0.212 113 G HA3 -0.004 4.013 3.960 0.094 0.000 0.212 113 G C -0.984 174.065 174.900 0.248 0.000 2.030 113 G CA -0.203 44.978 45.100 0.135 0.000 0.731 113 G HN 0.316 8.716 8.290 0.184 0.000 0.795 114 W N -0.679 120.622 121.300 0.001 0.000 5.299 114 W HA -0.373 4.288 4.660 0.001 0.000 0.428 114 W C -1.533 174.987 176.519 0.001 0.000 1.705 114 W CA 0.156 57.501 57.345 0.001 0.000 0.910 114 W CB -0.889 28.571 29.460 0.001 0.000 2.924 114 W HN -0.047 8.194 8.180 0.103 0.000 1.236 115 M N 2.456 122.103 119.600 0.077 0.000 2.122 115 M HA 0.182 4.729 4.480 0.111 0.000 0.269 115 M C -1.699 174.597 176.300 -0.007 0.000 0.954 115 M CA -0.295 55.042 55.300 0.062 0.000 0.998 115 M CB 1.988 34.621 32.600 0.055 0.000 1.755 115 M HN -0.499 7.778 8.290 -0.022 0.000 0.459 116 D N 7.319 127.717 120.400 -0.004 0.000 2.380 116 D HA -0.111 4.485 4.640 -0.073 0.000 0.270 116 D C -0.826 175.464 176.300 -0.017 0.000 1.363 116 D CA 1.353 55.334 54.000 -0.032 0.000 1.057 116 D CB -0.307 40.485 40.800 -0.013 0.000 1.096 116 D HN 0.146 8.539 8.370 0.037 0.000 0.524 117 D N 1.562 121.945 120.400 -0.028 0.000 2.721 117 D HA -0.094 4.537 4.640 -0.016 0.000 0.221 117 D C -1.835 174.451 176.300 -0.023 0.000 1.208 117 D CA -0.009 53.981 54.000 -0.017 0.000 0.755 117 D CB 2.542 43.339 40.800 -0.005 0.000 1.732 117 D HN -0.512 7.831 8.370 -0.045 0.000 0.490 118 D N 2.634 123.023 120.400 -0.019 0.000 2.389 118 D HA -0.021 4.603 4.640 -0.027 0.000 0.278 118 D C -0.806 175.485 176.300 -0.015 0.000 1.398 118 D CA 1.181 55.169 54.000 -0.020 0.000 1.090 118 D CB -0.316 40.475 40.800 -0.016 0.000 1.108 118 D HN -0.057 8.304 8.370 -0.016 0.000 0.532 119 S N 3.015 118.704 115.700 -0.019 0.000 2.583 119 S HA 0.069 4.533 4.470 -0.010 0.000 0.294 119 S C -1.882 172.709 174.600 -0.016 0.000 1.121 119 S CA 0.543 58.736 58.200 -0.012 0.000 0.910 119 S CB 1.047 64.244 63.200 -0.005 0.000 1.102 119 S HN -0.317 7.977 8.310 -0.027 0.000 0.451 120 G N 3.949 112.743 108.800 -0.011 0.000 3.112 120 G HA2 0.010 3.966 3.960 -0.007 0.000 0.234 120 G HA3 0.010 3.958 3.960 -0.019 0.000 0.234 120 G C -2.854 172.041 174.900 -0.009 0.000 3.847 120 G CA -0.146 44.947 45.100 -0.012 0.000 0.449 120 G HN -0.139 8.147 8.290 -0.008 0.000 0.332 121 P HA 0.234 4.651 4.420 -0.004 0.000 0.280 121 P C -1.122 176.177 177.300 -0.001 0.000 1.244 121 P CA -0.464 62.635 63.100 -0.002 0.000 0.784 121 P CB 0.893 32.594 31.700 0.002 0.000 0.913 122 S N 1.425 117.124 115.700 -0.002 0.000 2.634 122 S HA 0.144 4.614 4.470 0.000 0.000 0.296 122 S C -0.089 174.511 174.600 -0.000 0.000 1.104 122 S CA -0.753 57.446 58.200 -0.001 0.000 0.920 122 S CB 1.965 65.162 63.200 -0.004 0.000 1.111 122 S HN -0.258 8.050 8.310 -0.003 0.000 0.493 123 S N 0.754 116.455 115.700 0.001 0.000 2.669 123 S HA 0.147 4.618 4.470 0.001 0.000 0.270 123 S C 0.141 174.741 174.600 0.000 0.000 1.225 123 S CA 0.214 58.415 58.200 0.001 0.000 0.991 123 S CB 0.546 63.747 63.200 0.003 0.000 0.987 123 S HN 0.170 8.480 8.310 0.001 0.000 0.552 124 G N 0.000 108.800 108.800 0.000 0.000 5.446 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 124 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 124 G HN 0.000 8.290 8.290 0.000 0.000 0.925