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 2csj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMEE VIWEQYTVTL QKDSKRGFGI AVSGGRDNPH FENGETSIVI DATA SEQUENCE SDVLPGGPAD GLLQENDRVV MVNGTPMEDV LHSFAVQQLR KSGKIAAIVV DATA SEQUENCE KRPRKVQVAP LSGPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 1.991 117.691 115.700 -0.001 0.000 2.672 2 S HA 0.297 4.767 4.470 0.000 0.000 0.291 2 S C 0.380 174.981 174.600 0.001 0.000 1.145 2 S CA -0.201 57.999 58.200 0.000 0.000 1.013 2 S CB 3.025 66.225 63.200 -0.000 0.000 1.017 2 S HN 0.094 8.404 8.310 -0.001 0.000 0.487 3 S N 3.833 119.535 115.700 0.002 0.000 2.359 3 S HA -0.100 4.372 4.470 0.002 0.000 0.222 3 S C 0.593 175.195 174.600 0.003 0.000 1.038 3 S CA 1.062 59.264 58.200 0.003 0.000 1.051 3 S CB 0.621 63.823 63.200 0.004 0.000 0.944 3 S HN 0.390 8.701 8.310 0.002 0.000 0.433 4 G N -1.590 107.212 108.800 0.003 0.000 2.327 4 G HA2 -0.054 3.908 3.960 0.003 0.000 0.291 4 G HA3 -0.054 3.908 3.960 0.003 0.000 0.291 4 G C -1.890 173.013 174.900 0.004 0.000 1.290 4 G CA -0.513 44.589 45.100 0.003 0.000 0.857 4 G HN -0.585 7.707 8.290 0.004 0.000 0.520 5 S N 0.894 116.597 115.700 0.004 0.000 2.973 5 S HA -0.102 4.371 4.470 0.005 0.000 0.357 5 S C -0.372 174.232 174.600 0.007 0.000 1.159 5 S CA 1.146 59.349 58.200 0.005 0.000 1.423 5 S CB -0.126 63.077 63.200 0.005 0.000 1.115 5 S HN 0.191 8.503 8.310 0.004 0.000 0.563 6 S N 3.063 118.768 115.700 0.008 0.000 2.599 6 S HA 0.382 4.857 4.470 0.010 0.000 0.294 6 S C -1.293 173.315 174.600 0.013 0.000 1.094 6 S CA -0.436 57.770 58.200 0.010 0.000 0.931 6 S CB 1.095 64.301 63.200 0.010 0.000 1.093 6 S HN 0.020 8.335 8.310 0.007 0.000 0.488 7 G N 4.051 112.860 108.800 0.015 0.000 2.733 7 G HA2 -0.035 3.939 3.960 0.023 0.000 0.223 7 G HA3 -0.035 3.937 3.960 0.019 0.000 0.223 7 G C -1.886 173.025 174.900 0.019 0.000 3.546 7 G CA 0.305 45.416 45.100 0.019 0.000 0.654 7 G HN 0.101 8.399 8.290 0.014 0.000 0.432 8 M N 0.879 120.491 119.600 0.020 0.000 2.727 8 M HA 0.254 4.744 4.480 0.016 0.000 0.300 8 M C -0.869 175.444 176.300 0.021 0.000 1.246 8 M CA -0.482 54.829 55.300 0.018 0.000 0.835 8 M CB 3.276 35.885 32.600 0.014 0.000 1.755 8 M HN -0.278 8.025 8.290 0.022 0.000 0.473 9 E N -1.779 118.431 120.200 0.016 0.000 2.202 9 E HA -0.407 3.948 4.350 0.010 0.000 0.214 9 E C -1.376 175.237 176.600 0.023 0.000 1.303 9 E CA 0.305 56.714 56.400 0.015 0.000 0.714 9 E CB -1.222 28.486 29.700 0.014 0.000 1.130 9 E HN 0.144 8.512 8.360 0.013 0.000 0.356 10 E N -0.832 119.384 120.200 0.027 0.000 2.605 10 E HA -0.111 4.274 4.350 0.059 0.000 0.255 10 E C -1.446 175.172 176.600 0.030 0.000 1.369 10 E CA -0.350 56.077 56.400 0.044 0.000 1.017 10 E CB 1.175 30.905 29.700 0.050 0.000 1.086 10 E HN -0.007 8.367 8.360 0.023 -0.000 0.605 11 V N -0.569 119.377 119.914 0.053 0.000 2.733 11 V HA 0.268 4.352 4.120 -0.060 0.000 0.306 11 V C -1.696 174.401 176.094 0.004 0.000 1.084 11 V CA -1.625 60.658 62.300 -0.028 0.000 0.905 11 V CB 2.624 34.375 31.823 -0.120 0.000 1.010 11 V HN 0.110 8.363 8.190 0.106 0.000 0.424 12 I N 8.364 128.901 120.570 -0.056 0.000 2.294 12 I HA 0.078 4.311 4.170 0.104 0.000 0.295 12 I C -0.897 175.207 176.117 -0.021 0.000 1.098 12 I CA -0.220 61.089 61.300 0.015 0.000 1.277 12 I CB -0.423 37.582 38.000 0.008 0.000 1.434 12 I HN -0.142 7.918 8.210 -0.090 0.096 0.498 13 W N 9.135 130.453 121.300 0.029 0.000 2.481 13 W HA 0.061 4.981 4.660 0.062 -0.223 0.320 13 W C -0.177 176.369 176.519 0.046 0.000 1.209 13 W CA -0.259 57.113 57.345 0.044 0.000 1.400 13 W CB -0.270 29.209 29.460 0.031 0.000 1.361 13 W HN 0.375 8.807 8.180 0.419 0.000 0.456 14 E N 4.080 124.419 120.200 0.233 0.000 2.216 14 E HA 0.282 4.674 4.350 0.069 0.000 0.279 14 E C -0.634 176.079 176.600 0.188 0.000 0.997 14 E CA -1.278 55.201 56.400 0.132 0.000 0.817 14 E CB 1.850 31.580 29.700 0.050 0.000 1.096 14 E HN 0.337 8.811 8.360 0.189 0.000 0.393 15 Q N 1.405 121.204 119.800 -0.002 0.000 2.227 15 Q HA 0.719 5.415 4.340 0.252 -0.205 0.245 15 Q C -0.237 175.656 176.000 -0.178 0.000 0.926 15 Q CA -0.565 55.273 55.803 0.058 0.000 0.895 15 Q CB 2.409 31.163 28.738 0.027 0.000 1.230 15 Q HN 0.394 8.621 8.270 -0.071 0.000 0.450 16 Y N 2.285 122.606 120.300 0.034 0.000 2.322 16 Y HA 0.209 4.768 4.550 0.015 0.000 0.324 16 Y C -1.292 174.611 175.900 0.006 0.000 1.027 16 Y CA -0.967 57.143 58.100 0.018 0.000 1.179 16 Y CB 2.343 40.813 38.460 0.018 0.000 1.136 16 Y HN 1.058 9.423 8.280 0.305 0.098 0.449 17 T N 7.212 121.819 114.554 0.087 0.000 2.891 17 T HA 0.477 5.077 4.350 0.046 -0.223 0.315 17 T C -0.417 174.309 174.700 0.043 0.000 1.054 17 T CA -0.345 61.783 62.100 0.047 0.000 0.958 17 T CB 0.025 68.899 68.868 0.010 0.000 1.008 17 T HN 0.228 8.489 8.240 0.034 0.000 0.521 18 V N 4.665 124.602 119.914 0.038 0.000 2.715 18 V HA 0.537 4.673 4.120 0.028 0.000 0.310 18 V C -1.346 174.739 176.094 -0.015 0.000 1.054 18 V CA -2.591 59.723 62.300 0.023 0.000 0.928 18 V CB 2.678 34.522 31.823 0.035 0.000 1.007 18 V HN -0.275 7.937 8.190 0.036 0.000 0.437 19 T N 1.733 116.280 114.554 -0.011 0.000 2.771 19 T HA 0.649 5.153 4.350 -0.067 -0.194 0.281 19 T C -0.078 174.617 174.700 -0.009 0.000 0.982 19 T CA -1.239 60.845 62.100 -0.028 0.000 0.978 19 T CB 1.242 70.105 68.868 -0.008 0.000 0.930 19 T HN -0.204 8.039 8.240 0.005 0.000 0.447 20 L N 4.860 126.063 121.223 -0.033 0.000 2.334 20 L HA 0.401 4.789 4.340 0.080 0.000 0.272 20 L C -1.064 175.947 176.870 0.235 0.000 1.020 20 L CA -1.118 53.768 54.840 0.077 0.000 0.812 20 L CB 2.359 44.454 42.059 0.061 0.000 1.264 20 L HN -0.155 8.000 8.230 -0.126 0.000 0.439 21 Q N -0.392 119.553 119.800 0.243 0.000 2.307 21 Q HA 0.211 4.825 4.340 0.242 -0.130 0.262 21 Q C -0.444 175.643 176.000 0.146 0.000 0.961 21 Q CA -1.358 54.568 55.803 0.205 0.000 0.882 21 Q CB 1.719 30.515 28.738 0.096 0.000 1.264 21 Q HN 0.217 8.598 8.270 0.184 0.000 0.446 22 K N 6.580 126.982 120.400 0.003 0.000 2.250 22 K HA -0.306 3.655 4.320 -0.583 0.009 0.277 22 K C -0.850 175.656 176.600 -0.157 0.000 1.091 22 K CA 0.663 56.756 56.287 -0.323 0.000 1.046 22 K CB -0.145 32.105 32.500 -0.417 0.000 0.982 22 K HN 0.317 8.521 8.250 0.102 0.108 0.429 23 D N 5.368 125.697 120.400 -0.118 0.000 2.273 23 D HA -0.159 4.457 4.640 -0.041 0.000 0.247 23 D C 1.744 177.996 176.300 -0.080 0.000 1.313 23 D CA 0.996 54.956 54.000 -0.066 0.000 0.974 23 D CB 1.054 41.831 40.800 -0.038 0.000 1.157 23 D HN 0.134 8.282 8.370 -0.125 0.146 0.533 24 S N 0.935 116.604 115.700 -0.052 0.000 2.456 24 S HA -0.299 4.143 4.470 -0.046 0.000 0.232 24 S C 0.900 175.462 174.600 -0.063 0.000 1.046 24 S CA 3.470 61.641 58.200 -0.048 0.000 1.175 24 S CB 0.171 63.352 63.200 -0.032 0.000 1.129 24 S HN 0.386 8.674 8.310 -0.038 0.000 0.420 25 K N -2.975 117.391 120.400 -0.057 0.000 2.312 25 K HA 0.025 4.303 4.320 -0.069 0.000 0.206 25 K C 1.762 178.318 176.600 -0.073 0.000 1.121 25 K CA 0.447 56.697 56.287 -0.060 0.000 0.923 25 K CB 0.619 33.096 32.500 -0.039 0.000 1.162 25 K HN 0.294 8.517 8.250 -0.046 0.000 0.478 26 R N -0.849 119.618 120.500 -0.055 0.000 2.211 26 R HA -0.194 4.125 4.340 -0.035 0.000 0.240 26 R C 1.310 177.557 176.300 -0.088 0.000 1.144 26 R CA 0.772 56.844 56.100 -0.047 0.000 0.992 26 R CB -0.562 29.725 30.300 -0.020 0.000 0.869 26 R HN 0.210 8.455 8.270 -0.043 0.000 0.462 27 G N -1.175 107.534 108.800 -0.151 0.000 2.646 27 G HA2 -0.393 3.474 3.960 -0.324 0.000 0.324 27 G HA3 -0.393 3.288 3.960 -0.465 0.000 0.324 27 G C 1.173 175.931 174.900 -0.237 0.000 1.195 27 G CA 1.696 46.603 45.100 -0.322 0.000 0.976 27 G HN 0.148 8.305 8.290 -0.122 0.060 0.546 28 F N 4.543 124.489 119.950 -0.007 0.000 2.811 28 F HA -0.031 4.493 4.527 -0.005 0.000 0.301 28 F C 1.183 176.980 175.800 -0.006 0.000 1.151 28 F CA -2.084 55.912 58.000 -0.007 0.000 1.412 28 F CB -0.482 38.512 39.000 -0.010 0.000 1.113 28 F HN -0.133 7.896 8.300 -0.452 0.000 0.579 29 G N 0.867 109.731 108.800 0.106 0.000 2.396 29 G HA2 -0.378 3.642 3.960 0.040 0.000 0.288 29 G HA3 -0.378 3.615 3.960 0.056 0.000 0.288 29 G C -1.676 173.272 174.900 0.080 0.000 0.926 29 G CA 1.126 46.267 45.100 0.068 0.000 1.211 29 G HN 0.244 8.324 8.290 0.035 0.232 0.496 30 I N -7.438 113.188 120.570 0.094 0.000 3.006 30 I HA 0.886 5.268 4.170 0.050 -0.182 0.306 30 I C -2.312 173.841 176.117 0.061 0.000 1.250 30 I CA -2.546 58.797 61.300 0.072 0.000 0.996 30 I CB 3.983 42.030 38.000 0.077 0.000 1.261 30 I HN -0.783 7.490 8.210 0.106 0.000 0.442 31 A N 3.029 125.874 122.820 0.041 0.000 2.486 31 A HA 0.532 4.880 4.320 0.046 0.000 0.300 31 A C -2.201 175.398 177.584 0.024 0.000 1.048 31 A CA -1.119 50.942 52.037 0.041 0.000 0.696 31 A CB 3.030 22.059 19.000 0.047 0.000 1.278 31 A HN 0.047 8.217 8.150 0.033 0.000 0.405 32 V N -2.313 117.604 119.914 0.005 0.000 2.581 32 V HA 0.780 5.073 4.120 0.001 -0.172 0.303 32 V C -1.079 175.061 176.094 0.077 0.000 1.041 32 V CA -2.955 59.329 62.300 -0.027 0.000 0.907 32 V CB 2.229 33.953 31.823 -0.165 0.000 0.994 32 V HN 0.065 8.259 8.190 0.006 0.000 0.442 33 S N 4.570 120.334 115.700 0.107 0.000 2.541 33 S HA 0.266 4.932 4.470 0.326 0.000 0.280 33 S C -0.977 173.739 174.600 0.194 0.000 1.112 33 S CA -0.587 57.724 58.200 0.185 0.000 0.925 33 S CB 2.085 65.320 63.200 0.059 0.000 1.067 33 S HN -0.002 8.349 8.310 0.068 0.000 0.479 34 G N 3.155 112.106 108.800 0.253 0.000 2.341 34 G HA2 -0.161 4.158 3.960 0.242 0.000 0.196 34 G HA3 -0.161 3.924 3.960 0.208 0.000 0.196 34 G C -2.316 172.711 174.900 0.211 0.000 1.231 34 G CA -0.192 45.044 45.100 0.226 0.000 1.155 34 G HN 0.347 8.808 8.290 0.285 0.000 0.529 35 G N -1.988 106.907 108.800 0.159 0.000 2.345 35 G HA2 -0.032 4.007 3.960 0.131 0.000 0.310 35 G HA3 -0.032 4.015 3.960 0.145 0.000 0.310 35 G C -0.168 174.780 174.900 0.081 0.000 1.476 35 G CA -0.268 44.911 45.100 0.131 0.000 0.978 35 G HN -0.260 8.117 8.290 0.146 0.000 0.656 36 R N -1.436 119.096 120.500 0.053 0.000 2.316 36 R HA -0.102 4.247 4.340 0.015 0.000 0.202 36 R C -0.641 175.671 176.300 0.020 0.000 1.029 36 R CA 2.264 58.376 56.100 0.020 0.000 1.018 36 R CB -0.048 30.247 30.300 -0.008 0.000 0.888 36 R HN -0.014 8.291 8.270 0.059 0.000 0.471 37 D N -3.745 116.676 120.400 0.035 0.000 2.489 37 D HA -0.012 4.638 4.640 0.017 0.000 0.231 37 D C -1.104 175.217 176.300 0.035 0.000 1.114 37 D CA 0.300 54.316 54.000 0.027 0.000 0.842 37 D CB 0.495 41.308 40.800 0.022 0.000 1.133 37 D HN -0.296 8.032 8.370 0.052 0.073 0.506 38 N N -1.089 117.644 118.700 0.056 0.000 2.723 38 N HA 0.369 5.134 4.740 0.043 0.000 0.290 38 N C -2.341 173.231 175.510 0.104 0.000 1.882 38 N CA -1.830 51.258 53.050 0.062 0.000 0.851 38 N CB 1.003 39.523 38.487 0.054 0.000 1.234 38 N HN -0.078 8.235 8.380 0.069 0.108 0.491 39 P HA 0.070 4.596 4.420 0.177 0.000 0.259 39 P C -0.254 177.175 177.300 0.214 0.000 1.635 39 P CA 0.184 63.377 63.100 0.156 0.000 1.199 39 P CB -1.556 30.211 31.700 0.112 0.000 1.850 40 H N 4.830 123.973 119.070 0.121 0.000 2.394 40 H HA -0.421 4.176 4.556 0.068 0.000 0.297 40 H C -0.318 175.083 175.328 0.121 0.000 1.113 40 H CA 2.554 58.658 56.048 0.094 0.000 1.277 40 H CB 0.041 29.843 29.762 0.067 0.000 1.370 40 H HN -0.301 8.133 8.280 0.296 0.024 0.506 41 F N -0.545 119.563 119.950 0.264 0.000 2.264 41 F HA -0.269 4.367 4.527 0.182 0.000 0.397 41 F C 0.262 176.148 175.800 0.143 0.000 0.979 41 F CA 0.375 58.481 58.000 0.177 0.000 0.973 41 F CB 0.027 39.087 39.000 0.100 0.000 0.825 41 F HN -0.176 8.393 8.300 0.474 0.016 0.508 42 E N 5.469 125.777 120.200 0.180 0.000 2.172 42 E HA -0.584 3.824 4.350 0.097 0.000 0.213 42 E C 0.927 177.658 176.600 0.217 0.000 1.051 42 E CA 2.779 59.261 56.400 0.138 0.000 0.860 42 E CB 0.039 29.770 29.700 0.052 0.000 0.755 42 E HN 0.424 8.818 8.360 0.057 0.000 0.462 43 N N -2.471 116.472 118.700 0.404 0.000 2.062 43 N HA -0.124 4.741 4.740 0.209 0.000 0.191 43 N C -1.020 174.624 175.510 0.224 0.000 1.042 43 N CA 3.040 56.294 53.050 0.340 0.000 0.845 43 N CB 0.443 39.198 38.487 0.447 0.000 1.024 43 N HN -0.134 8.560 8.380 0.533 0.005 0.424 44 G N -2.508 106.445 108.800 0.255 0.000 2.314 44 G HA2 -0.200 3.883 3.960 0.139 0.000 0.286 44 G HA3 -0.200 3.795 3.960 0.058 0.000 0.286 44 G C -1.956 172.893 174.900 -0.085 0.000 1.270 44 G CA -0.436 44.716 45.100 0.088 0.000 1.277 44 G HN -0.454 8.152 8.290 0.527 0.000 0.635 45 E N 2.262 122.374 120.200 -0.146 0.000 2.279 45 E HA 0.180 4.390 4.350 -0.233 0.000 0.252 45 E C 0.195 176.739 176.600 -0.092 0.000 0.894 45 E CA -1.445 54.790 56.400 -0.276 0.000 0.785 45 E CB 1.425 30.694 29.700 -0.718 0.000 1.237 45 E HN -0.288 8.098 8.360 0.043 0.000 0.418 46 T N 4.979 119.495 114.554 -0.064 0.000 3.792 46 T HA 0.007 4.501 4.350 0.021 -0.132 0.233 46 T C -0.374 174.311 174.700 -0.025 0.000 0.860 46 T CA -0.051 62.038 62.100 -0.018 0.000 0.915 46 T CB -1.271 67.583 68.868 -0.023 0.000 1.216 46 T HN 0.501 8.690 8.240 -0.085 0.000 0.664 47 S N 1.289 116.975 115.700 -0.024 0.000 2.659 47 S HA 0.245 4.706 4.470 -0.015 0.000 0.312 47 S C -0.300 174.321 174.600 0.035 0.000 1.114 47 S CA -0.970 57.219 58.200 -0.018 0.000 1.063 47 S CB 2.382 65.540 63.200 -0.071 0.000 0.996 47 S HN -0.188 7.996 8.310 -0.023 0.112 0.478 48 I N 6.871 127.467 120.570 0.043 0.000 2.821 48 I HA -0.240 3.972 4.170 0.071 0.000 0.294 48 I C -0.834 175.318 176.117 0.057 0.000 1.210 48 I CA 0.272 61.603 61.300 0.052 0.000 1.430 48 I CB -1.696 36.322 38.000 0.030 0.000 1.356 48 I HN 0.074 8.304 8.210 0.033 0.000 0.563 49 V N 2.551 122.511 119.914 0.077 0.000 2.789 49 V HA 0.453 4.617 4.120 0.074 0.000 0.311 49 V C -0.970 175.156 176.094 0.054 0.000 1.073 49 V CA -2.251 60.100 62.300 0.084 0.000 0.921 49 V CB 3.356 35.268 31.823 0.148 0.000 1.009 49 V HN -0.347 7.893 8.190 0.084 0.000 0.426 50 I N 4.441 125.035 120.570 0.040 0.000 2.406 50 I HA 0.202 4.592 4.170 0.017 -0.210 0.293 50 I C 0.316 176.443 176.117 0.016 0.000 1.101 50 I CA -0.531 60.782 61.300 0.022 0.000 1.334 50 I CB -2.023 35.986 38.000 0.014 0.000 1.421 50 I HN 0.620 9.162 8.210 0.046 -0.305 0.513 51 S N 7.601 123.306 115.700 0.009 0.000 2.634 51 S HA 0.049 4.506 4.470 -0.021 0.000 0.221 51 S C -1.090 173.503 174.600 -0.011 0.000 0.952 51 S CA 0.217 58.408 58.200 -0.015 0.000 0.930 51 S CB 0.010 63.187 63.200 -0.039 0.000 0.780 51 S HN 0.133 8.452 8.310 0.016 0.000 0.498 52 D N -0.631 119.770 120.400 0.002 0.000 2.878 52 D HA 0.111 4.749 4.640 -0.002 0.000 0.211 52 D C -2.758 173.549 176.300 0.011 0.000 1.271 52 D CA 0.398 54.401 54.000 0.005 0.000 0.845 52 D CB 3.356 44.163 40.800 0.012 0.000 1.679 52 D HN -0.842 7.433 8.370 0.008 0.100 0.536 53 V N 4.623 124.541 119.914 0.008 0.000 2.385 53 V HA 0.174 4.417 4.120 0.020 -0.111 0.277 53 V C -1.079 175.022 176.094 0.012 0.000 1.012 53 V CA -1.026 61.281 62.300 0.011 0.000 0.832 53 V CB 1.442 33.266 31.823 0.001 0.000 1.028 53 V HN 0.269 8.460 8.190 0.002 0.000 0.436 54 L N 7.711 128.946 121.223 0.020 0.000 2.877 54 L HA -0.132 4.215 4.340 0.012 0.000 0.287 54 L C -0.197 176.680 176.870 0.011 0.000 1.112 54 L CA 0.145 54.995 54.840 0.017 0.000 0.986 54 L CB 0.267 42.340 42.059 0.024 0.000 1.384 54 L HN 0.210 8.356 8.230 0.028 0.100 0.460 55 P HA 0.004 4.425 4.420 0.001 0.000 0.234 55 P C -0.379 176.923 177.300 0.004 0.000 1.167 55 P CA 1.172 64.273 63.100 0.002 0.000 0.763 55 P CB 0.398 32.097 31.700 -0.001 0.000 0.835 56 G N -3.777 105.027 108.800 0.006 0.000 3.979 56 G HA2 0.051 4.014 3.960 0.005 0.000 0.287 56 G HA3 0.051 4.013 3.960 0.004 0.000 0.287 56 G C -1.427 173.478 174.900 0.008 0.000 1.011 56 G CA -0.333 44.770 45.100 0.005 0.000 0.818 56 G HN -0.071 8.146 8.290 0.007 0.077 0.470 57 G N 0.731 109.540 108.800 0.014 0.000 3.119 57 G HA2 0.429 4.398 3.960 0.014 0.000 0.206 57 G HA3 0.429 4.402 3.960 0.023 0.000 0.206 57 G C -2.077 172.839 174.900 0.028 0.000 1.313 57 G CA -1.586 43.526 45.100 0.019 0.000 1.010 57 G HN -0.733 7.464 8.290 0.014 0.102 0.578 58 P HA -0.115 4.331 4.420 0.044 0.000 0.219 58 P C 0.933 178.265 177.300 0.054 0.000 1.150 58 P CA 1.458 64.591 63.100 0.056 0.000 0.814 58 P CB 0.441 32.195 31.700 0.090 0.000 0.787 59 A N -1.043 121.813 122.820 0.059 0.000 1.902 59 A HA -0.244 4.101 4.320 0.041 0.000 0.217 59 A C 0.453 178.050 177.584 0.021 0.000 1.181 59 A CA 1.590 53.653 52.037 0.043 0.000 0.623 59 A CB -0.687 18.342 19.000 0.048 0.000 0.818 59 A HN -0.074 8.116 8.150 0.067 0.000 0.443 60 D N -1.124 119.287 120.400 0.018 0.000 2.661 60 D HA -0.377 4.264 4.640 0.002 0.000 0.283 60 D C 0.248 176.551 176.300 0.004 0.000 1.470 60 D CA 1.676 55.680 54.000 0.007 0.000 1.126 60 D CB -1.239 39.566 40.800 0.008 0.000 1.145 60 D HN -0.689 7.695 8.370 0.024 0.000 0.572 61 G N 4.644 113.442 108.800 -0.004 0.000 2.799 61 G HA2 -0.324 3.628 3.960 -0.013 0.000 0.200 61 G HA3 -0.324 3.637 3.960 0.002 0.000 0.200 61 G C -0.292 174.603 174.900 -0.007 0.000 1.206 61 G CA -0.060 45.037 45.100 -0.006 0.000 0.827 61 G HN -0.280 8.005 8.290 -0.009 0.000 0.511 62 L N 1.368 122.593 121.223 0.003 0.000 2.005 62 L HA -0.096 4.253 4.340 0.016 0.000 0.207 62 L C -0.094 176.771 176.870 -0.009 0.000 1.072 62 L CA 2.191 57.036 54.840 0.007 0.000 0.744 62 L CB 0.656 42.724 42.059 0.014 0.000 0.895 62 L HN -0.364 7.871 8.230 0.009 0.000 0.433 63 L N -7.424 113.789 121.223 -0.015 0.000 2.279 63 L HA 0.209 4.522 4.340 -0.045 0.000 0.262 63 L C -1.756 175.091 176.870 -0.039 0.000 1.019 63 L CA -1.594 53.229 54.840 -0.030 0.000 0.823 63 L CB 2.995 45.045 42.059 -0.016 0.000 1.358 63 L HN -0.763 7.464 8.230 -0.006 0.000 0.432 64 Q N -2.759 117.013 119.800 -0.047 0.000 2.605 64 Q HA 0.146 4.466 4.340 -0.034 0.000 0.296 64 Q C -1.843 174.143 176.000 -0.022 0.000 1.056 64 Q CA -1.801 53.975 55.803 -0.043 0.000 0.778 64 Q CB 3.781 32.474 28.738 -0.074 0.000 1.497 64 Q HN 0.004 8.246 8.270 -0.047 0.000 0.443 65 E N 0.572 120.761 120.200 -0.018 0.000 2.373 65 E HA -0.151 4.412 4.350 0.001 -0.213 0.267 65 E C -0.083 176.523 176.600 0.011 0.000 1.032 65 E CA 0.463 56.859 56.400 -0.005 0.000 0.889 65 E CB 0.355 30.047 29.700 -0.013 0.000 0.984 65 E HN 0.296 8.641 8.360 -0.024 0.000 0.425 66 N N -0.138 118.583 118.700 0.036 0.000 2.815 66 N HA -0.351 4.457 4.740 0.113 0.000 0.249 66 N C -1.257 174.315 175.510 0.103 0.000 1.114 66 N CA 1.101 54.203 53.050 0.087 0.000 0.717 66 N CB -0.960 37.579 38.487 0.087 0.000 1.074 66 N HN 0.716 8.995 8.380 0.030 0.119 0.555 67 D N -1.188 119.254 120.400 0.071 0.000 2.517 67 D HA 0.009 4.702 4.640 0.088 0.000 0.220 67 D C 0.136 176.497 176.300 0.101 0.000 1.158 67 D CA -1.808 52.237 54.000 0.075 0.000 0.992 67 D CB -1.019 39.799 40.800 0.030 0.000 1.058 67 D HN -0.404 7.977 8.370 0.051 0.019 0.516 68 R N 2.229 122.821 120.500 0.152 0.000 3.588 68 R HA -0.305 4.090 4.340 0.092 0.000 0.321 68 R C 0.079 176.422 176.300 0.073 0.000 0.664 68 R CA 0.395 56.562 56.100 0.113 0.000 1.038 68 R CB -2.056 28.315 30.300 0.118 0.000 0.907 68 R HN -0.376 8.018 8.270 0.206 0.000 0.358 69 V N 5.358 125.301 119.914 0.048 0.000 2.529 69 V HA -0.365 3.777 4.120 0.036 0.000 0.292 69 V C -0.987 175.118 176.094 0.018 0.000 1.028 69 V CA 2.225 64.543 62.300 0.030 0.000 1.074 69 V CB -0.264 31.569 31.823 0.017 0.000 0.958 69 V HN 0.124 8.344 8.190 0.049 0.000 0.481 70 V N 5.443 125.368 119.914 0.018 0.000 2.854 70 V HA 0.225 4.342 4.120 -0.006 0.000 0.236 70 V C -0.699 175.403 176.094 0.014 0.000 1.157 70 V CA 0.916 63.219 62.300 0.006 0.000 1.187 70 V CB 1.487 33.312 31.823 0.003 0.000 0.949 70 V HN 0.287 8.492 8.190 0.026 0.000 0.488 71 M N -1.147 118.461 119.600 0.012 0.000 2.550 71 M HA 0.813 5.530 4.480 0.026 -0.221 0.292 71 M C -2.422 173.873 176.300 -0.009 0.000 1.221 71 M CA -0.882 54.424 55.300 0.011 0.000 0.873 71 M CB 4.782 37.386 32.600 0.007 0.000 1.727 71 M HN -0.623 7.674 8.290 0.012 0.000 0.459 72 V N 3.023 122.925 119.914 -0.019 0.000 2.559 72 V HA 0.465 4.726 4.120 -0.069 -0.182 0.289 72 V C -0.794 175.262 176.094 -0.063 0.000 1.036 72 V CA -1.541 60.724 62.300 -0.058 0.000 0.887 72 V CB 0.478 32.252 31.823 -0.081 0.000 1.022 72 V HN 0.426 8.580 8.190 -0.003 0.035 0.442 73 N N 5.185 123.847 118.700 -0.062 0.000 2.741 73 N HA -0.273 4.439 4.740 -0.047 0.000 0.250 73 N C -0.181 175.312 175.510 -0.029 0.000 1.115 73 N CA 1.581 54.601 53.050 -0.050 0.000 0.724 73 N CB -0.198 38.252 38.487 -0.061 0.000 1.090 73 N HN 0.944 9.191 8.380 -0.066 0.093 0.558 74 G N -7.127 101.662 108.800 -0.018 0.000 2.140 74 G HA2 -0.416 3.545 3.960 0.001 0.000 0.211 74 G HA3 -0.416 3.543 3.960 -0.002 0.000 0.211 74 G C -1.356 173.553 174.900 0.016 0.000 1.013 74 G CA 0.312 45.411 45.100 -0.001 0.000 0.705 74 G HN 0.297 8.538 8.290 -0.021 0.036 0.508 75 T N 0.813 115.379 114.554 0.020 0.000 2.879 75 T HA 0.371 4.778 4.350 0.095 0.000 0.290 75 T C -2.338 172.424 174.700 0.103 0.000 0.993 75 T CA -2.179 59.964 62.100 0.072 0.000 0.975 75 T CB 1.799 70.686 68.868 0.031 0.000 0.981 75 T HN -0.384 7.841 8.240 0.003 0.017 0.439 76 P HA 0.219 4.847 4.420 0.059 -0.172 0.270 76 P C -0.796 176.599 177.300 0.159 0.000 1.242 76 P CA 0.073 63.232 63.100 0.098 0.000 0.768 76 P CB 0.477 32.208 31.700 0.052 0.000 0.820 77 M N 2.263 121.929 119.600 0.110 0.000 2.493 77 M HA 0.209 4.833 4.480 0.240 0.000 0.244 77 M C -0.692 175.643 176.300 0.057 0.000 1.182 77 M CA -1.148 54.228 55.300 0.127 0.000 0.981 77 M CB -0.544 32.105 32.600 0.082 0.000 1.551 77 M HN 0.487 8.700 8.290 0.067 0.117 0.476 78 E N -2.033 118.178 120.200 0.017 0.000 2.194 78 E HA -0.063 4.274 4.350 -0.022 0.000 0.284 78 E C -0.262 176.313 176.600 -0.042 0.000 1.035 78 E CA -0.260 56.127 56.400 -0.022 0.000 0.836 78 E CB 0.066 29.742 29.700 -0.041 0.000 1.070 78 E HN -0.393 7.888 8.360 0.024 0.093 0.401 79 D N 3.653 124.029 120.400 -0.040 0.000 2.746 79 D HA -0.374 4.245 4.640 -0.036 0.000 0.236 79 D C -1.772 174.483 176.300 -0.075 0.000 1.129 79 D CA 1.633 55.602 54.000 -0.051 0.000 0.691 79 D CB -0.695 40.067 40.800 -0.063 0.000 1.077 79 D HN 0.051 8.402 8.370 -0.031 0.000 0.432 80 V N -7.930 111.957 119.914 -0.046 0.000 3.019 80 V HA 0.334 4.336 4.120 -0.197 0.000 0.317 80 V C -1.486 174.627 176.094 0.031 0.000 1.094 80 V CA -2.490 59.760 62.300 -0.083 0.000 1.000 80 V CB 2.489 34.288 31.823 -0.040 0.000 1.060 80 V HN -0.897 7.291 8.190 -0.004 0.000 0.443 81 L N 0.408 121.665 121.223 0.056 0.000 2.426 81 L HA -0.002 4.405 4.340 0.112 0.000 0.271 81 L C 1.360 178.366 176.870 0.227 0.000 1.169 81 L CA -0.283 54.640 54.840 0.138 0.000 0.836 81 L CB 0.492 42.628 42.059 0.129 0.000 1.112 81 L HN -0.007 8.206 8.230 -0.029 0.000 0.465 82 H N 3.764 122.897 119.070 0.104 0.000 2.357 82 H HA -0.482 4.135 4.556 0.102 0.000 0.296 82 H C 1.402 176.794 175.328 0.106 0.000 1.108 82 H CA 4.611 60.719 56.048 0.100 0.000 1.273 82 H CB 0.213 30.022 29.762 0.079 0.000 1.367 82 H HN 0.566 9.008 8.280 0.269 0.000 0.498 83 S N -2.077 113.846 115.700 0.371 0.000 2.382 83 S HA -0.270 4.395 4.470 0.325 0.000 0.228 83 S C 1.797 176.497 174.600 0.167 0.000 1.027 83 S CA 3.526 61.889 58.200 0.272 0.000 0.991 83 S CB -0.814 62.511 63.200 0.208 0.000 0.823 83 S HN 0.291 8.796 8.310 0.342 0.010 0.469 84 F N 4.232 124.213 119.950 0.052 0.000 2.171 84 F HA -0.313 4.230 4.527 0.026 0.000 0.300 84 F C 0.415 176.213 175.800 -0.004 0.000 1.090 84 F CA 3.042 61.056 58.000 0.023 0.000 1.293 84 F CB -0.049 38.963 39.000 0.020 0.000 1.013 84 F HN -0.267 8.112 8.300 0.340 0.125 0.486 85 A N -0.469 122.400 122.820 0.082 0.000 1.858 85 A HA -0.201 4.102 4.320 -0.027 0.000 0.216 85 A C 2.028 179.536 177.584 -0.127 0.000 1.190 85 A CA 2.665 54.679 52.037 -0.039 0.000 0.617 85 A CB -0.609 18.369 19.000 -0.036 0.000 0.827 85 A HN -0.311 7.845 8.150 0.172 0.096 0.443 86 V N -0.927 118.911 119.914 -0.127 0.000 2.358 86 V HA -0.470 3.610 4.120 -0.067 0.000 0.246 86 V C 1.376 177.434 176.094 -0.060 0.000 1.047 86 V CA 2.743 64.995 62.300 -0.080 0.000 1.035 86 V CB -0.087 31.707 31.823 -0.048 0.000 0.658 86 V HN -0.569 7.536 8.190 -0.141 0.000 0.452 87 Q N -0.682 119.064 119.800 -0.091 0.000 2.065 87 Q HA -0.518 3.793 4.340 -0.049 0.000 0.213 87 Q C 2.171 178.098 176.000 -0.121 0.000 1.012 87 Q CA 3.680 59.417 55.803 -0.110 0.000 0.876 87 Q CB -0.472 28.154 28.738 -0.187 0.000 0.954 87 Q HN 0.125 8.347 8.270 -0.081 0.000 0.413 88 Q N -2.447 117.228 119.800 -0.208 0.000 2.173 88 Q HA -0.339 3.910 4.340 -0.151 0.000 0.208 88 Q C 2.518 178.493 176.000 -0.041 0.000 0.989 88 Q CA 2.906 58.615 55.803 -0.157 0.000 0.872 88 Q CB -0.460 28.155 28.738 -0.205 0.000 0.909 88 Q HN -0.550 7.531 8.270 -0.316 0.000 0.420 89 L N -1.879 119.346 121.223 0.003 0.000 1.994 89 L HA -0.316 4.141 4.340 0.195 0.000 0.208 89 L C 2.025 179.043 176.870 0.248 0.000 1.071 89 L CA 2.585 57.538 54.840 0.188 0.000 0.745 89 L CB -0.641 41.541 42.059 0.204 0.000 0.892 89 L HN -0.117 7.967 8.230 -0.044 0.119 0.431 90 R N -4.236 116.323 120.500 0.098 0.000 2.148 90 R HA -0.253 4.109 4.340 0.036 0.000 0.227 90 R C 2.132 178.454 176.300 0.037 0.000 1.103 90 R CA 2.402 58.531 56.100 0.048 0.000 0.983 90 R CB -0.200 30.110 30.300 0.018 0.000 0.874 90 R HN -0.238 8.066 8.270 0.055 0.000 0.451 91 K N -1.659 118.759 120.400 0.029 0.000 2.103 91 K HA -0.140 4.184 4.320 0.007 0.000 0.204 91 K C 0.643 177.267 176.600 0.041 0.000 1.052 91 K CA 1.575 57.870 56.287 0.013 0.000 0.945 91 K CB 0.014 32.501 32.500 -0.022 0.000 0.722 91 K HN -0.069 8.064 8.250 0.019 0.129 0.443 92 S N 0.339 116.092 115.700 0.087 0.000 2.555 92 S HA -0.169 4.344 4.470 0.072 0.000 0.293 92 S C 1.631 176.315 174.600 0.140 0.000 1.248 92 S CA 0.765 59.041 58.200 0.128 0.000 1.096 92 S CB 0.475 63.795 63.200 0.200 0.000 0.881 92 S HN -0.430 7.939 8.310 0.097 0.000 0.498 93 G N 4.734 113.583 108.800 0.082 0.000 2.863 93 G HA2 -0.324 3.653 3.960 0.028 0.000 0.217 93 G HA3 -0.324 3.662 3.960 0.044 0.000 0.217 93 G C -1.012 173.920 174.900 0.054 0.000 1.315 93 G CA 2.232 47.363 45.100 0.052 0.000 0.796 93 G HN 0.440 8.768 8.290 0.064 0.000 0.669 94 K N -2.781 117.673 120.400 0.090 0.000 2.550 94 K HA 0.090 4.403 4.320 -0.011 0.000 0.205 94 K C -1.367 175.380 176.600 0.245 0.000 1.429 94 K CA 0.075 56.410 56.287 0.080 0.000 0.997 94 K CB 1.785 34.304 32.500 0.032 0.000 1.328 94 K HN -0.029 8.279 8.250 0.096 0.000 0.546 95 I N -1.038 119.658 120.570 0.210 0.000 2.378 95 I HA 0.752 5.313 4.170 0.276 -0.225 0.291 95 I C -0.562 175.617 176.117 0.103 0.000 0.992 95 I CA -2.650 58.763 61.300 0.189 0.000 1.154 95 I CB 0.339 38.392 38.000 0.089 0.000 1.315 95 I HN -0.544 7.751 8.210 0.141 0.000 0.448 96 A N 6.462 129.244 122.820 -0.063 0.000 2.413 96 A HA 0.401 4.770 4.320 -0.113 -0.117 0.307 96 A C -2.614 174.835 177.584 -0.224 0.000 1.087 96 A CA -1.750 50.141 52.037 -0.242 0.000 0.750 96 A CB 4.296 22.919 19.000 -0.628 0.000 1.296 96 A HN -0.011 8.095 8.150 -0.072 0.000 0.423 97 A N 1.410 124.134 122.820 -0.160 0.000 2.291 97 A HA 0.680 4.935 4.320 -0.108 0.000 0.311 97 A C -1.884 175.634 177.584 -0.110 0.000 1.224 97 A CA -1.695 50.276 52.037 -0.111 0.000 0.821 97 A CB 1.600 20.564 19.000 -0.060 0.000 1.172 97 A HN 0.726 9.194 8.150 -0.141 -0.403 0.494 98 I N 4.033 124.541 120.570 -0.104 0.000 2.441 98 I HA 0.470 4.743 4.170 -0.073 -0.147 0.295 98 I C -1.143 174.962 176.117 -0.020 0.000 0.994 98 I CA -1.255 60.000 61.300 -0.075 0.000 1.144 98 I CB 3.257 41.198 38.000 -0.098 0.000 1.314 98 I HN -0.288 7.860 8.210 -0.103 0.000 0.445 99 V N 7.448 127.362 119.914 -0.000 0.000 2.284 99 V HA 0.290 4.604 4.120 0.050 -0.164 0.274 99 V C -1.026 175.103 176.094 0.058 0.000 1.023 99 V CA -0.692 61.628 62.300 0.033 0.000 0.808 99 V CB 0.414 32.249 31.823 0.021 0.000 1.035 99 V HN 0.645 8.829 8.190 -0.010 0.000 0.445 100 V N 3.604 123.578 119.914 0.100 0.000 2.850 100 V HA 0.857 5.187 4.120 0.095 -0.152 0.315 100 V C -1.798 174.426 176.094 0.216 0.000 1.064 100 V CA -3.285 59.090 62.300 0.125 0.000 0.979 100 V CB 3.666 35.548 31.823 0.099 0.000 1.039 100 V HN -0.142 8.118 8.190 0.116 0.000 0.452 101 K N -0.648 119.900 120.400 0.245 0.000 2.324 101 K HA 0.857 5.631 4.320 0.403 -0.212 0.253 101 K C -1.005 175.882 176.600 0.479 0.000 0.932 101 K CA -1.832 54.683 56.287 0.380 0.000 0.799 101 K CB 3.307 36.018 32.500 0.352 0.000 1.154 101 K HN -0.127 8.244 8.250 0.203 0.000 0.425 102 R N 0.612 121.348 120.500 0.394 0.000 2.599 102 R HA 0.531 4.939 4.340 0.113 0.000 0.295 102 R C -2.493 173.635 176.300 -0.287 0.000 0.963 102 R CA -3.408 52.746 56.100 0.091 0.000 0.883 102 R CB 2.871 33.151 30.300 -0.033 0.000 1.171 102 R HN 0.810 9.243 8.270 0.448 0.107 0.450 103 P HA -0.053 3.136 4.420 -2.052 0.000 0.269 103 P C -1.108 175.840 177.300 -0.587 0.000 1.252 103 P CA -0.179 62.087 63.100 -1.391 0.000 0.780 103 P CB 0.100 30.960 31.700 -1.400 0.000 0.829 104 R N 5.186 125.435 120.500 -0.419 0.000 3.256 104 R HA 0.134 4.371 4.340 -0.171 0.000 0.263 104 R C -0.758 175.447 176.300 -0.159 0.000 1.388 104 R CA -2.422 53.561 56.100 -0.195 0.000 1.580 104 R CB -0.135 30.116 30.300 -0.082 0.000 1.255 104 R HN 0.330 8.179 8.270 -0.485 0.130 0.640 105 K N 2.308 122.608 120.400 -0.166 0.000 2.600 105 K HA -0.382 3.875 4.320 -0.104 0.000 0.280 105 K C -0.154 176.410 176.600 -0.060 0.000 0.971 105 K CA 1.682 57.907 56.287 -0.103 0.000 1.053 105 K CB 0.142 32.593 32.500 -0.082 0.000 0.856 105 K HN -0.053 8.076 8.250 -0.201 0.000 0.495 106 V N 5.517 125.409 119.914 -0.037 0.000 2.400 106 V HA -0.325 3.784 4.120 -0.019 0.000 0.263 106 V C -0.412 175.671 176.094 -0.017 0.000 1.026 106 V CA 1.544 63.832 62.300 -0.020 0.000 1.077 106 V CB -1.364 30.455 31.823 -0.006 0.000 1.054 106 V HN -0.318 7.852 8.190 -0.033 0.000 0.477 107 Q N 7.045 126.834 119.800 -0.018 0.000 2.572 107 Q HA 0.507 4.840 4.340 -0.013 0.000 0.284 107 Q C -1.391 174.603 176.000 -0.010 0.000 1.091 107 Q CA -1.073 54.721 55.803 -0.015 0.000 0.840 107 Q CB 3.227 31.954 28.738 -0.019 0.000 1.433 107 Q HN -0.083 8.175 8.270 -0.020 0.000 0.471 108 V N -3.326 116.583 119.914 -0.008 0.000 2.777 108 V HA 0.473 4.590 4.120 -0.005 0.000 0.306 108 V C -1.663 174.428 176.094 -0.005 0.000 1.112 108 V CA -0.244 62.053 62.300 -0.006 0.000 0.917 108 V CB 1.383 33.203 31.823 -0.004 0.000 1.018 108 V HN 0.149 8.334 8.190 -0.009 0.000 0.426 109 A N 6.647 129.464 122.820 -0.004 0.000 2.365 109 A HA 0.516 4.833 4.320 -0.004 0.000 0.318 109 A C -1.421 176.162 177.584 -0.003 0.000 1.091 109 A CA -1.286 50.749 52.037 -0.004 0.000 0.763 109 A CB -0.046 18.951 19.000 -0.004 0.000 1.248 109 A HN 0.094 8.242 8.150 -0.004 0.000 0.442 110 P HA 0.055 4.474 4.420 -0.002 0.000 0.288 110 P C -1.124 176.175 177.300 -0.001 0.000 1.291 110 P CA -0.811 62.288 63.100 -0.002 0.000 0.766 110 P CB 0.715 32.414 31.700 -0.002 0.000 1.242 111 L N -0.383 120.839 121.223 -0.001 0.000 2.260 111 L HA 0.138 4.477 4.340 -0.001 0.000 0.289 111 L C 0.189 177.059 176.870 -0.001 0.000 1.057 111 L CA 0.202 55.041 54.840 -0.001 0.000 0.811 111 L CB -0.124 41.935 42.059 -0.001 0.000 1.184 111 L HN 0.143 8.373 8.230 -0.001 0.000 0.429 112 S N 3.994 119.693 115.700 -0.001 0.000 2.715 112 S HA 0.225 4.695 4.470 -0.001 0.000 0.307 112 S C 0.094 174.694 174.600 -0.000 0.000 1.119 112 S CA -0.535 57.664 58.200 -0.001 0.000 0.937 112 S CB 1.241 64.440 63.200 -0.001 0.000 1.150 112 S HN 0.167 8.477 8.310 -0.000 0.000 0.521 113 G N -0.710 108.090 108.800 -0.000 0.000 2.677 113 G HA2 0.531 4.492 3.960 0.000 0.000 0.283 113 G HA3 0.531 4.491 3.960 0.000 0.000 0.283 113 G C -2.772 172.128 174.900 -0.000 0.000 1.221 113 G CA -0.821 44.279 45.100 0.000 0.000 0.851 113 G HN 0.568 8.858 8.290 -0.000 0.000 0.504 114 P HA 0.266 4.686 4.420 0.000 0.000 0.274 114 P C -1.084 176.216 177.300 -0.000 0.000 1.260 114 P CA -0.364 62.736 63.100 0.000 0.000 0.793 114 P CB 0.829 32.529 31.700 0.000 0.000 1.048 115 S N -1.287 114.413 115.700 -0.000 0.000 2.632 115 S HA 0.204 4.674 4.470 -0.000 0.000 0.289 115 S C -0.694 173.906 174.600 -0.000 0.000 1.115 115 S CA -0.662 57.538 58.200 -0.000 0.000 0.889 115 S CB 1.079 64.278 63.200 -0.001 0.000 1.116 115 S HN -0.177 8.133 8.310 -0.000 0.000 0.486 116 S N 0.490 116.190 115.700 -0.000 0.000 2.671 116 S HA 0.753 5.223 4.470 -0.000 0.000 0.272 116 S C 0.169 174.769 174.600 -0.000 0.000 1.174 116 S CA -0.582 57.618 58.200 -0.000 0.000 1.004 116 S CB 0.139 63.338 63.200 -0.000 0.000 1.077 116 S HN 0.539 8.849 8.310 -0.001 0.000 0.553 117 G N 0.000 108.800 108.800 -0.000 0.000 5.446 117 G HA2 0.000 nan 3.960 nan 0.000 0.244 117 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 117 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 117 G HN 0.000 8.290 8.290 -0.000 0.000 0.925