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 1uil_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLES EEVDLNAGLH GNWTLENAKA RLNQYFQKEK IQGEYKYTQV DATA SEQUENCE GPDHNRSFIA EMTIYIKQLG RRIFAREHGS NKKLAAQSCA LSLVRQLYHL DATA SEQUENCE GVIEAYSSGP SSG 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N -0.175 115.527 115.700 0.004 0.000 1.552 2 S HA -0.270 4.203 4.470 0.004 0.000 0.237 2 S C -0.501 174.102 174.600 0.005 0.000 0.756 2 S CA 1.253 59.456 58.200 0.004 0.000 1.349 2 S CB 0.087 63.290 63.200 0.004 0.000 1.675 2 S HN 0.209 8.521 8.310 0.004 0.000 0.517 3 S N -1.036 114.667 115.700 0.005 0.000 3.657 3 S HA -0.240 4.234 4.470 0.006 0.000 0.793 3 S C -0.734 173.869 174.600 0.006 0.000 1.375 3 S CA 1.233 59.437 58.200 0.006 0.000 1.212 3 S CB 0.427 63.631 63.200 0.006 0.000 0.468 3 S HN 0.046 8.284 8.310 0.005 0.075 0.550 4 G N 0.763 109.567 108.800 0.007 0.000 2.559 4 G HA2 0.569 4.533 3.960 0.007 0.000 0.291 4 G HA3 0.569 4.533 3.960 0.006 0.000 0.291 4 G C -2.241 172.663 174.900 0.008 0.000 1.424 4 G CA 0.050 45.154 45.100 0.007 0.000 0.786 4 G HN 0.239 8.533 8.290 0.007 0.000 0.485 5 S N -1.050 114.655 115.700 0.007 0.000 2.587 5 S HA 0.644 5.119 4.470 0.008 0.000 0.269 5 S C -1.605 172.999 174.600 0.007 0.000 1.154 5 S CA -0.293 57.912 58.200 0.008 0.000 0.824 5 S CB 1.817 65.023 63.200 0.010 0.000 1.118 5 S HN 0.545 8.859 8.310 0.007 0.000 0.462 6 S N 0.242 115.946 115.700 0.008 0.000 2.596 6 S HA 0.600 5.074 4.470 0.006 0.000 0.270 6 S C -1.508 173.096 174.600 0.007 0.000 1.155 6 S CA -0.375 57.829 58.200 0.006 0.000 0.827 6 S CB 2.302 65.505 63.200 0.005 0.000 1.130 6 S HN 0.456 8.771 8.310 0.008 0.000 0.467 7 G N -0.014 108.789 108.800 0.005 0.000 2.756 7 G HA2 -0.183 3.779 3.960 0.002 0.000 0.272 7 G HA3 -0.183 3.781 3.960 0.005 0.000 0.272 7 G C -1.988 172.915 174.900 0.005 0.000 1.128 7 G CA -0.127 44.976 45.100 0.004 0.000 1.145 7 G HN -0.053 8.240 8.290 0.004 0.000 0.545 8 L N -2.546 118.679 121.223 0.004 0.000 2.325 8 L HA 0.393 4.736 4.340 0.006 0.000 0.281 8 L C -0.767 176.104 176.870 0.000 0.000 1.004 8 L CA -0.761 54.082 54.840 0.004 0.000 0.823 8 L CB 1.096 43.158 42.059 0.006 0.000 1.236 8 L HN -0.418 7.814 8.230 0.003 0.000 0.415 9 E N 4.374 124.573 120.200 -0.002 0.000 2.167 9 E HA 0.162 4.508 4.350 -0.007 0.000 0.247 9 E C -0.328 176.268 176.600 -0.007 0.000 0.961 9 E CA -0.405 55.990 56.400 -0.007 0.000 0.797 9 E CB 0.026 29.719 29.700 -0.012 0.000 1.182 9 E HN 0.420 8.781 8.360 0.000 0.000 0.437 10 S N 1.022 116.720 115.700 -0.005 0.000 2.743 10 S HA 0.107 4.575 4.470 -0.003 0.000 0.230 10 S C -0.105 174.490 174.600 -0.008 0.000 0.950 10 S CA 0.864 59.062 58.200 -0.004 0.000 0.976 10 S CB 0.379 63.579 63.200 -0.001 0.000 0.779 10 S HN 0.272 8.580 8.310 -0.004 0.000 0.487 11 E N 1.038 121.230 120.200 -0.012 0.000 3.582 11 E HA 0.148 4.490 4.350 -0.014 0.000 0.217 11 E C -1.342 175.244 176.600 -0.023 0.000 1.092 11 E CA 0.036 56.426 56.400 -0.016 0.000 1.365 11 E CB 0.319 30.010 29.700 -0.015 0.000 1.278 11 E HN -0.419 7.827 8.360 -0.014 0.106 0.439 12 E N 0.526 120.711 120.200 -0.025 0.000 2.460 12 E HA 0.180 4.506 4.350 -0.040 0.000 0.249 12 E C -1.704 174.875 176.600 -0.035 0.000 0.962 12 E CA -0.106 56.272 56.400 -0.037 0.000 0.787 12 E CB -0.076 29.596 29.700 -0.046 0.000 1.341 12 E HN -0.065 8.237 8.360 -0.019 0.046 0.407 13 V N 4.411 124.304 119.914 -0.034 0.000 2.823 13 V HA 0.237 4.341 4.120 -0.027 0.000 0.312 13 V C -1.159 174.912 176.094 -0.038 0.000 1.072 13 V CA -0.808 61.475 62.300 -0.029 0.000 0.937 13 V CB 2.602 34.415 31.823 -0.018 0.000 1.013 13 V HN -0.060 8.109 8.190 -0.035 0.000 0.430 14 D N 3.445 123.824 120.400 -0.035 0.000 2.553 14 D HA 0.141 4.750 4.640 -0.052 0.000 0.249 14 D C -1.585 174.698 176.300 -0.027 0.000 1.062 14 D CA -1.004 52.970 54.000 -0.044 0.000 1.085 14 D CB 1.369 42.133 40.800 -0.059 0.000 1.350 14 D HN -0.044 8.311 8.370 -0.025 0.000 0.575 15 L N -1.503 119.700 121.223 -0.034 0.000 3.087 15 L HA 0.092 4.430 4.340 -0.003 0.000 0.169 15 L C 0.603 177.474 176.870 0.002 0.000 1.276 15 L CA 0.838 55.669 54.840 -0.015 0.000 0.865 15 L CB 0.463 42.509 42.059 -0.021 0.000 1.368 15 L HN 0.107 8.304 8.230 -0.055 0.000 0.548 16 N N -1.057 117.627 118.700 -0.027 0.000 2.387 16 N HA -0.048 4.753 4.740 0.101 0.000 0.176 16 N C 1.486 176.981 175.510 -0.026 0.000 1.022 16 N CA 1.348 54.407 53.050 0.015 0.000 0.883 16 N CB -0.297 38.162 38.487 -0.046 0.000 1.019 16 N HN -0.086 8.254 8.380 -0.066 0.000 0.435 17 A N 1.343 124.060 122.820 -0.170 0.000 2.032 17 A HA -0.207 3.957 4.320 -0.261 0.000 0.221 17 A C 2.187 179.756 177.584 -0.026 0.000 1.165 17 A CA 2.673 54.613 52.037 -0.161 0.000 0.645 17 A CB -1.016 17.885 19.000 -0.165 0.000 0.807 17 A HN 0.413 8.459 8.150 -0.173 0.000 0.453 18 G N -4.083 104.723 108.800 0.009 0.000 2.484 18 G HA2 -0.102 3.938 3.960 0.026 0.000 0.218 18 G HA3 -0.102 4.006 3.960 0.042 -0.123 0.218 18 G C 0.712 175.688 174.900 0.127 0.000 1.130 18 G CA 1.167 46.296 45.100 0.049 0.000 0.784 18 G HN 0.167 8.424 8.290 -0.004 0.030 0.543 19 L N -1.874 119.450 121.223 0.168 0.000 2.221 19 L HA 0.038 4.508 4.340 0.215 0.000 0.202 19 L C 1.297 178.304 176.870 0.229 0.000 1.074 19 L CA 1.419 56.386 54.840 0.212 0.000 0.795 19 L CB 0.375 42.545 42.059 0.186 0.000 0.960 19 L HN -0.246 7.897 8.230 0.167 0.187 0.458 20 H N -1.353 117.739 119.070 0.036 0.000 2.251 20 H HA -0.296 4.270 4.556 0.016 0.000 0.294 20 H C 1.015 176.318 175.328 -0.041 0.000 1.078 20 H CA 2.503 58.552 56.048 0.002 0.000 1.246 20 H CB 0.809 30.561 29.762 -0.016 0.000 1.358 20 H HN 0.281 8.749 8.280 0.496 0.109 0.488 21 G N -2.508 106.338 108.800 0.075 0.000 3.383 21 G HA2 -0.275 3.616 3.960 -0.115 0.000 0.685 21 G HA3 -0.275 3.605 3.960 -0.132 0.000 0.685 21 G C -1.053 173.770 174.900 -0.128 0.000 1.104 21 G CA -0.310 44.740 45.100 -0.083 0.000 0.957 21 G HN -0.383 7.965 8.290 0.096 0.000 0.461 22 N N 5.854 124.398 118.700 -0.261 0.000 3.124 22 N HA -0.024 4.672 4.740 -0.075 0.000 0.284 22 N C -1.127 174.249 175.510 -0.222 0.000 1.209 22 N CA 0.040 52.977 53.050 -0.187 0.000 1.149 22 N CB -0.011 38.352 38.487 -0.206 0.000 1.434 22 N HN 0.206 8.389 8.380 -0.329 0.000 0.529 23 W N 1.895 123.218 121.300 0.039 0.000 2.363 23 W HA 0.081 4.740 4.660 -0.003 0.000 0.314 23 W C -1.085 175.425 176.519 -0.015 0.000 0.994 23 W CA -1.587 55.749 57.345 -0.016 0.000 1.449 23 W CB 1.014 30.412 29.460 -0.104 0.000 1.248 23 W HN -0.449 7.751 8.180 0.100 0.040 0.409 24 T N -0.352 114.362 114.554 0.267 0.000 2.882 24 T HA 0.268 4.694 4.350 0.127 0.000 0.287 24 T C 1.202 175.981 174.700 0.132 0.000 0.992 24 T CA -1.956 60.238 62.100 0.158 0.000 1.076 24 T CB 2.644 71.586 68.868 0.123 0.000 0.961 24 T HN -0.051 8.610 8.240 0.292 -0.246 0.490 25 L N 3.628 124.901 121.223 0.084 0.000 2.151 25 L HA -0.498 3.868 4.340 0.044 0.000 0.219 25 L C 2.033 178.935 176.870 0.054 0.000 1.083 25 L CA 4.607 59.480 54.840 0.056 0.000 0.782 25 L CB -0.381 41.703 42.059 0.043 0.000 0.891 25 L HN 0.606 8.880 8.230 0.074 0.000 0.439 26 E N -2.041 118.199 120.200 0.066 0.000 2.015 26 E HA -0.348 4.111 4.350 0.040 -0.085 0.191 26 E C 2.433 179.076 176.600 0.072 0.000 0.991 26 E CA 3.399 59.835 56.400 0.060 0.000 0.802 26 E CB -0.218 29.520 29.700 0.063 0.000 0.759 26 E HN 0.089 8.396 8.360 0.073 0.097 0.447 27 N N -0.187 118.584 118.700 0.119 0.000 2.007 27 N HA -0.421 4.367 4.740 0.080 0.000 0.197 27 N C 2.170 177.739 175.510 0.098 0.000 1.050 27 N CA 3.637 56.769 53.050 0.137 0.000 0.856 27 N CB -0.325 38.305 38.487 0.237 0.000 1.050 27 N HN -0.345 8.067 8.380 0.140 0.052 0.423 28 A N -0.004 122.877 122.820 0.102 0.000 1.909 28 A HA -0.454 3.603 4.320 -0.437 0.000 0.221 28 A C 1.757 179.267 177.584 -0.122 0.000 1.223 28 A CA 3.160 55.108 52.037 -0.148 0.000 0.658 28 A CB -0.867 18.064 19.000 -0.115 0.000 0.831 28 A HN 0.090 8.364 8.150 0.208 0.000 0.462 29 K N -0.616 119.770 120.400 -0.023 0.000 1.980 29 K HA -0.403 3.948 4.320 0.053 0.000 0.223 29 K C 2.098 178.702 176.600 0.006 0.000 1.052 29 K CA 2.931 59.227 56.287 0.015 0.000 0.974 29 K CB -0.376 32.134 32.500 0.017 0.000 0.734 29 K HN -0.565 7.701 8.250 0.006 -0.013 0.447 30 A N -1.689 121.137 122.820 0.010 0.000 1.870 30 A HA -0.407 3.932 4.320 0.033 0.000 0.219 30 A C 2.229 179.797 177.584 -0.026 0.000 1.224 30 A CA 3.086 55.131 52.037 0.013 0.000 0.650 30 A CB -0.949 18.066 19.000 0.026 0.000 0.836 30 A HN -0.268 7.893 8.150 0.019 0.000 0.454 31 R N -0.841 119.618 120.500 -0.069 0.000 2.159 31 R HA -0.385 3.917 4.340 -0.064 0.000 0.249 31 R C 2.098 178.276 176.300 -0.203 0.000 1.136 31 R CA 2.386 58.402 56.100 -0.140 0.000 0.951 31 R CB -0.779 29.325 30.300 -0.327 0.000 0.876 31 R HN 0.225 8.360 8.270 -0.047 0.106 0.440 32 L N -1.509 119.559 121.223 -0.259 0.000 1.978 32 L HA -0.399 3.602 4.340 -0.565 0.000 0.218 32 L C 1.585 178.195 176.870 -0.434 0.000 1.075 32 L CA 3.864 58.466 54.840 -0.396 0.000 0.767 32 L CB -0.423 41.511 42.059 -0.209 0.000 0.890 32 L HN 0.519 8.445 8.230 -0.224 0.170 0.434 33 N N -2.459 116.206 118.700 -0.058 0.000 2.149 33 N HA -0.368 4.607 4.740 0.392 0.000 0.188 33 N C 2.544 178.087 175.510 0.056 0.000 1.019 33 N CA 2.824 55.954 53.050 0.134 0.000 0.857 33 N CB -0.419 38.159 38.487 0.153 0.000 0.997 33 N HN -0.407 7.920 8.380 0.009 0.058 0.426 34 Q N 0.547 120.340 119.800 -0.012 0.000 2.084 34 Q HA -0.355 4.006 4.340 0.035 0.000 0.202 34 Q C 2.024 178.021 176.000 -0.005 0.000 0.978 34 Q CA 3.391 59.199 55.803 0.008 0.000 0.844 34 Q CB 0.197 28.943 28.738 0.013 0.000 0.898 34 Q HN 0.556 8.577 8.270 -0.038 0.226 0.426 35 Y N 1.652 121.808 120.300 -0.242 0.000 2.274 35 Y HA -0.395 4.075 4.550 -0.134 0.000 0.290 35 Y C 1.840 177.673 175.900 -0.113 0.000 1.145 35 Y CA 3.556 61.503 58.100 -0.254 0.000 1.203 35 Y CB -0.028 38.140 38.460 -0.486 0.000 0.984 35 Y HN 0.527 8.562 8.280 -0.090 0.191 0.533 36 F N -3.943 115.966 119.950 -0.068 0.000 2.512 36 F HA -0.125 4.208 4.527 -0.322 0.000 0.296 36 F C 1.802 177.534 175.800 -0.114 0.000 1.110 36 F CA 1.233 59.146 58.000 -0.146 0.000 1.446 36 F CB -0.931 38.064 39.000 -0.007 0.000 1.092 36 F HN -0.287 7.779 8.300 -0.201 0.114 0.554 37 Q N -0.870 118.986 119.800 0.092 0.000 2.089 37 Q HA -0.252 4.125 4.340 0.062 0.000 0.195 37 Q C 2.191 178.193 176.000 0.003 0.000 0.963 37 Q CA 2.567 58.401 55.803 0.051 0.000 0.834 37 Q CB 0.251 29.022 28.738 0.056 0.000 0.906 37 Q HN -0.673 7.473 8.270 0.070 0.166 0.452 38 K N -0.381 120.006 120.400 -0.023 0.000 1.985 38 K HA -0.235 4.080 4.320 -0.008 0.000 0.210 38 K C 2.055 178.616 176.600 -0.064 0.000 1.047 38 K CA 2.604 58.872 56.287 -0.031 0.000 0.932 38 K CB -0.069 32.421 32.500 -0.016 0.000 0.716 38 K HN 0.232 8.360 8.250 -0.025 0.106 0.439 39 E N -1.722 118.390 120.200 -0.147 0.000 2.347 39 E HA -0.184 4.101 4.350 -0.108 0.000 0.196 39 E C -0.478 176.065 176.600 -0.094 0.000 1.008 39 E CA 1.174 57.476 56.400 -0.163 0.000 0.852 39 E CB 0.306 29.797 29.700 -0.349 0.000 0.783 39 E HN -0.637 7.585 8.360 -0.229 0.000 0.505 40 K N -8.252 112.111 120.400 -0.062 0.000 3.423 40 K HA -0.388 3.963 4.320 -0.006 -0.035 0.306 40 K C -0.845 175.736 176.600 -0.031 0.000 1.331 40 K CA 0.774 57.045 56.287 -0.027 0.000 0.905 40 K CB -3.291 29.194 32.500 -0.025 0.000 1.332 40 K HN 0.177 8.163 8.250 -0.059 0.229 0.473 41 I N -0.972 119.578 120.570 -0.034 0.000 3.138 41 I HA -0.111 4.023 4.170 -0.059 0.000 0.288 41 I C -0.439 175.610 176.117 -0.112 0.000 1.148 41 I CA 0.113 61.386 61.300 -0.046 0.000 1.315 41 I CB 0.859 38.860 38.000 0.002 0.000 1.426 41 I HN -0.355 7.785 8.210 -0.054 0.037 0.615 42 Q N 1.430 121.090 119.800 -0.232 0.000 2.321 42 Q HA 0.275 4.441 4.340 -0.292 0.000 0.270 42 Q C -1.164 174.518 176.000 -0.530 0.000 1.032 42 Q CA -1.023 54.593 55.803 -0.312 0.000 0.784 42 Q CB 1.867 30.505 28.738 -0.167 0.000 1.264 42 Q HN 0.221 8.373 8.270 -0.198 0.000 0.448 43 G N 3.597 111.957 108.800 -0.733 0.000 2.760 43 G HA2 0.286 3.962 3.960 -0.475 0.000 0.296 43 G HA3 0.286 3.541 3.960 -1.176 0.000 0.296 43 G C -1.856 172.785 174.900 -0.431 0.000 1.427 43 G CA 0.422 45.079 45.100 -0.739 0.000 1.109 43 G HN 0.155 8.071 8.290 -0.623 0.000 0.553 44 E N 1.216 121.250 120.200 -0.276 0.000 2.447 44 E HA 0.279 4.670 4.350 0.068 0.000 0.251 44 E C -2.842 173.608 176.600 -0.251 0.000 0.910 44 E CA -1.547 54.801 56.400 -0.087 0.000 0.841 44 E CB 2.276 31.980 29.700 0.007 0.000 1.403 44 E HN -0.058 8.139 8.360 -0.272 0.000 0.400 45 Y N -3.484 116.711 120.300 -0.175 0.000 2.429 45 Y HA 0.170 4.631 4.550 -0.315 -0.100 0.342 45 Y C -0.022 175.593 175.900 -0.475 0.000 1.004 45 Y CA -0.902 56.966 58.100 -0.388 0.000 1.075 45 Y CB 2.394 40.498 38.460 -0.593 0.000 1.214 45 Y HN 0.023 8.490 8.280 0.311 0.000 0.455 46 K N 2.615 122.828 120.400 -0.311 0.000 2.347 46 K HA 0.364 4.638 4.320 -0.077 0.000 0.262 46 K C -1.418 175.075 176.600 -0.178 0.000 1.052 46 K CA -1.141 55.043 56.287 -0.173 0.000 0.946 46 K CB 0.672 33.128 32.500 -0.074 0.000 1.220 46 K HN 1.137 9.075 8.250 -0.304 0.130 0.450 47 Y N 5.898 126.277 120.300 0.131 0.000 2.383 47 Y HA 0.202 4.943 4.550 0.188 -0.078 0.344 47 Y C 0.223 176.263 175.900 0.234 0.000 0.986 47 Y CA -0.435 57.779 58.100 0.192 0.000 1.175 47 Y CB 0.411 38.966 38.460 0.158 0.000 1.152 47 Y HN 0.362 8.758 8.280 0.194 0.000 0.511 48 T N 6.954 121.701 114.554 0.322 0.000 2.788 48 T HA 0.150 4.619 4.350 0.199 0.000 0.296 48 T C -1.597 173.164 174.700 0.102 0.000 1.009 48 T CA -0.918 61.300 62.100 0.197 0.000 0.949 48 T CB 0.912 69.855 68.868 0.124 0.000 0.946 48 T HN 0.870 9.186 8.240 0.289 0.096 0.453 49 Q N 9.356 129.142 119.800 -0.025 0.000 2.296 49 Q HA 0.160 4.321 4.340 -0.646 -0.209 0.262 49 Q C -0.891 174.977 176.000 -0.220 0.000 0.981 49 Q CA 0.326 55.883 55.803 -0.409 0.000 0.905 49 Q CB 0.553 28.915 28.738 -0.628 0.000 1.186 49 Q HN 0.564 8.878 8.270 0.074 0.000 0.399 50 V N 1.124 120.903 119.914 -0.224 0.000 3.158 50 V HA 0.620 4.677 4.120 -0.105 0.000 0.311 50 V C -1.122 174.878 176.094 -0.156 0.000 1.181 50 V CA -1.732 60.490 62.300 -0.131 0.000 1.054 50 V CB 3.343 35.130 31.823 -0.061 0.000 1.085 50 V HN 0.739 8.647 8.190 -0.288 0.109 0.446 51 G N -1.853 106.879 108.800 -0.114 0.000 2.877 51 G HA2 -0.278 3.625 3.960 -0.095 0.000 0.279 51 G HA3 -0.278 3.591 3.960 -0.151 0.000 0.279 51 G C -2.299 172.512 174.900 -0.148 0.000 1.431 51 G CA -0.606 44.418 45.100 -0.128 0.000 0.883 51 G HN 0.144 8.385 8.290 -0.082 0.000 0.547 52 P HA 0.231 4.598 4.420 -0.088 0.000 0.276 52 P C -0.845 176.327 177.300 -0.213 0.000 1.252 52 P CA -1.312 61.695 63.100 -0.155 0.000 0.802 52 P CB 0.705 32.354 31.700 -0.085 0.000 1.035 53 D N -0.745 119.594 120.400 -0.101 0.000 2.092 53 D HA -0.391 4.192 4.640 -0.096 0.000 0.193 53 D C 1.571 177.824 176.300 -0.079 0.000 0.994 53 D CA 3.575 57.532 54.000 -0.071 0.000 0.828 53 D CB -0.512 40.288 40.800 -0.000 0.000 0.963 53 D HN 0.251 8.599 8.370 -0.037 0.000 0.450 54 H N -3.147 115.914 119.070 -0.014 0.000 2.400 54 H HA -0.298 4.256 4.556 -0.003 0.000 0.295 54 H C -0.201 175.121 175.328 -0.010 0.000 1.118 54 H CA 2.269 58.312 56.048 -0.009 0.000 1.256 54 H CB -0.093 29.664 29.762 -0.008 0.000 1.365 54 H HN 0.029 8.388 8.280 0.131 0.000 0.502 55 N N -0.675 117.585 118.700 -0.733 0.000 2.685 55 N HA 0.056 4.665 4.740 -0.218 0.000 0.252 55 N C -2.281 173.017 175.510 -0.353 0.000 1.261 55 N CA 0.158 52.921 53.050 -0.478 0.000 0.768 55 N CB 1.414 39.585 38.487 -0.526 0.000 1.304 55 N HN -0.795 6.908 8.380 -0.922 0.123 0.536 56 R N 1.812 122.176 120.500 -0.226 0.000 2.902 56 R HA 0.751 5.030 4.340 -0.226 -0.075 0.258 56 R C -1.477 174.715 176.300 -0.181 0.000 1.071 56 R CA -1.973 53.991 56.100 -0.227 0.000 1.024 56 R CB 2.792 32.926 30.300 -0.277 0.000 1.184 56 R HN -0.604 7.566 8.270 -0.167 0.000 0.492 57 S N -1.782 113.787 115.700 -0.218 0.000 2.548 57 S HA 0.415 4.879 4.470 -0.011 0.000 0.276 57 S C -1.588 172.920 174.600 -0.155 0.000 1.129 57 S CA -0.836 57.305 58.200 -0.097 0.000 0.931 57 S CB 3.653 66.845 63.200 -0.014 0.000 1.068 57 S HN 0.127 8.280 8.310 -0.262 0.000 0.480 58 F N 4.279 124.278 119.950 0.082 0.000 2.334 58 F HA 0.182 4.841 4.527 0.117 -0.062 0.365 58 F C -0.011 175.903 175.800 0.191 0.000 1.124 58 F CA -0.009 58.071 58.000 0.134 0.000 1.166 58 F CB 0.225 39.299 39.000 0.124 0.000 1.355 58 F HN 0.435 8.960 8.300 0.375 0.000 0.532 59 I N 5.383 126.114 120.570 0.269 0.000 2.574 59 I HA -0.201 4.229 4.170 0.216 -0.130 0.291 59 I C -0.315 175.912 176.117 0.183 0.000 1.131 59 I CA 0.640 62.065 61.300 0.209 0.000 1.352 59 I CB 0.114 38.206 38.000 0.153 0.000 1.431 59 I HN 1.140 9.350 8.210 0.180 0.107 0.543 60 A N 9.493 132.404 122.820 0.153 0.000 2.343 60 A HA 0.301 4.595 4.320 -0.189 -0.087 0.305 60 A C -1.297 176.230 177.584 -0.096 0.000 1.308 60 A CA -1.324 50.692 52.037 -0.035 0.000 0.949 60 A CB 0.411 19.428 19.000 0.028 0.000 1.148 60 A HN 0.386 8.644 8.150 0.181 0.000 0.545 61 E N 4.079 124.174 120.200 -0.175 0.000 2.199 61 E HA 0.745 4.968 4.350 -0.317 -0.063 0.269 61 E C -1.764 174.601 176.600 -0.392 0.000 0.899 61 E CA -2.018 54.208 56.400 -0.291 0.000 0.772 61 E CB 3.354 32.926 29.700 -0.212 0.000 1.155 61 E HN 0.961 9.074 8.360 -0.185 0.135 0.408 62 M N 4.274 123.541 119.600 -0.555 0.000 2.433 62 M HA 0.431 4.644 4.480 -0.444 0.000 0.290 62 M C -2.562 173.427 176.300 -0.518 0.000 1.173 62 M CA 0.250 55.233 55.300 -0.528 0.000 0.905 62 M CB 4.223 36.427 32.600 -0.660 0.000 1.692 62 M HN -0.079 7.705 8.290 -0.670 0.104 0.462 63 T N 6.593 120.962 114.554 -0.308 0.000 2.886 63 T HA 0.697 5.115 4.350 -0.140 -0.152 0.292 63 T C -1.027 173.649 174.700 -0.040 0.000 1.012 63 T CA -0.653 61.372 62.100 -0.125 0.000 0.982 63 T CB 1.650 70.553 68.868 0.058 0.000 1.018 63 T HN 0.226 8.306 8.240 -0.268 0.000 0.451 64 I N -1.466 119.125 120.570 0.036 0.000 2.865 64 I HA 0.494 4.724 4.170 0.101 0.000 0.302 64 I C -2.898 173.320 176.117 0.168 0.000 1.140 64 I CA -2.108 59.262 61.300 0.117 0.000 1.021 64 I CB 3.565 41.684 38.000 0.199 0.000 1.233 64 I HN 0.610 8.842 8.210 0.036 0.000 0.427 65 Y N 3.669 124.011 120.300 0.070 0.000 2.393 65 Y HA 0.136 4.712 4.550 0.045 0.000 0.341 65 Y C -1.983 173.968 175.900 0.086 0.000 0.988 65 Y CA -1.231 56.904 58.100 0.058 0.000 1.078 65 Y CB 1.976 40.459 38.460 0.038 0.000 1.203 65 Y HN 0.061 8.531 8.280 0.317 0.000 0.453 66 I N 7.422 127.725 120.570 -0.445 0.000 2.355 66 I HA 0.318 4.516 4.170 0.046 0.000 0.288 66 I C 0.115 175.963 176.117 -0.447 0.000 0.999 66 I CA -3.127 58.028 61.300 -0.243 0.000 1.163 66 I CB 0.064 37.965 38.000 -0.166 0.000 1.316 66 I HN 1.102 8.775 8.210 -0.702 0.115 0.454 67 K N 7.715 128.110 120.400 -0.008 0.000 2.116 67 K HA -0.213 4.216 4.320 0.181 0.000 0.203 67 K C 0.819 177.431 176.600 0.020 0.000 1.052 67 K CA 2.396 58.766 56.287 0.139 0.000 0.952 67 K CB -0.483 32.187 32.500 0.284 0.000 0.729 67 K HN 0.514 8.856 8.250 0.152 0.000 0.446 68 Q N -2.773 117.035 119.800 0.013 0.000 2.439 68 Q HA -0.187 4.161 4.340 0.013 0.000 0.211 68 Q C 0.347 176.320 176.000 -0.045 0.000 0.978 68 Q CA 2.116 57.918 55.803 -0.001 0.000 0.897 68 Q CB -0.999 27.748 28.738 0.016 0.000 0.956 68 Q HN 0.028 8.321 8.270 0.039 0.000 0.483 69 L N -3.549 117.614 121.223 -0.100 0.000 2.577 69 L HA 0.290 4.572 4.340 -0.096 0.000 0.225 69 L C 0.877 177.665 176.870 -0.137 0.000 1.053 69 L CA -0.016 54.747 54.840 -0.128 0.000 0.866 69 L CB 1.253 43.213 42.059 -0.166 0.000 1.132 69 L HN -0.669 7.300 8.230 -0.135 0.180 0.486 70 G N -1.603 107.078 108.800 -0.198 0.000 2.157 70 G HA2 -0.356 3.578 3.960 -0.044 0.000 0.239 70 G HA3 -0.356 3.571 3.960 -0.056 0.000 0.239 70 G C -0.906 173.856 174.900 -0.229 0.000 0.982 70 G CA 0.135 45.153 45.100 -0.138 0.000 0.650 70 G HN 0.141 8.072 8.290 -0.268 0.197 0.527 71 R N -2.781 117.469 120.500 -0.417 0.000 2.987 71 R HA 0.500 4.723 4.340 -0.194 0.000 0.248 71 R C -2.651 173.349 176.300 -0.500 0.000 1.264 71 R CA -1.959 53.944 56.100 -0.328 0.000 1.026 71 R CB 2.296 32.499 30.300 -0.162 0.000 1.286 71 R HN -0.370 7.586 8.270 -0.447 0.045 0.483 72 R N -1.948 118.441 120.500 -0.186 0.000 2.771 72 R HA 0.354 4.627 4.340 -0.162 -0.030 0.274 72 R C -1.219 175.085 176.300 0.007 0.000 0.987 72 R CA -1.001 55.059 56.100 -0.067 0.000 0.908 72 R CB 3.178 33.575 30.300 0.161 0.000 1.213 72 R HN 0.132 8.356 8.270 -0.077 0.000 0.468 73 I N -4.027 116.559 120.570 0.027 0.000 2.509 73 I HA 0.414 4.630 4.170 0.077 0.000 0.293 73 I C -2.500 173.683 176.117 0.110 0.000 1.020 73 I CA -1.107 60.226 61.300 0.056 0.000 1.088 73 I CB 2.814 40.815 38.000 0.002 0.000 1.267 73 I HN 0.685 8.907 8.210 0.020 0.000 0.430 74 F N 7.436 127.373 119.950 -0.021 0.000 2.556 74 F HA 0.692 5.308 4.527 -0.035 -0.110 0.327 74 F C -1.847 173.931 175.800 -0.038 0.000 1.059 74 F CA -2.099 55.884 58.000 -0.029 0.000 0.953 74 F CB 4.111 43.099 39.000 -0.019 0.000 1.227 74 F HN 0.112 8.572 8.300 0.267 0.000 0.478 75 A N 3.948 126.230 122.820 -0.897 0.000 2.556 75 A HA 0.318 4.577 4.320 -0.103 0.000 0.294 75 A C -2.712 174.370 177.584 -0.836 0.000 1.091 75 A CA -0.811 50.909 52.037 -0.529 0.000 0.704 75 A CB 3.429 22.248 19.000 -0.302 0.000 1.300 75 A HN 0.730 7.838 8.150 -1.586 0.091 0.406 76 R N 0.302 120.659 120.500 -0.238 0.000 3.090 76 R HA 0.065 4.409 4.340 -0.207 -0.128 0.279 76 R C -2.234 174.012 176.300 -0.090 0.000 1.462 76 R CA 0.226 56.263 56.100 -0.106 0.000 1.044 76 R CB 0.974 31.404 30.300 0.217 0.000 1.365 76 R HN 0.542 8.752 8.270 -0.100 0.000 0.399 77 E N 4.302 124.424 120.200 -0.130 0.000 2.518 77 E HA 0.289 4.378 4.350 -0.436 0.000 0.248 77 E C -1.780 174.722 176.600 -0.163 0.000 1.028 77 E CA -2.038 54.211 56.400 -0.250 0.000 0.922 77 E CB 3.566 33.179 29.700 -0.145 0.000 1.299 77 E HN -0.083 8.217 8.360 -0.100 0.000 0.457 78 H N -4.799 114.313 119.070 0.070 0.000 2.597 78 H HA 0.346 4.963 4.556 0.102 0.000 0.225 78 H C -0.234 175.143 175.328 0.081 0.000 1.422 78 H CA -1.986 54.109 56.048 0.079 0.000 1.335 78 H CB -0.499 29.297 29.762 0.056 0.000 1.783 78 H HN 0.213 8.291 8.280 -0.336 0.000 0.513 79 G N 0.046 108.982 108.800 0.227 0.000 2.590 79 G HA2 -0.118 3.945 3.960 0.173 0.000 0.276 79 G HA3 -0.118 4.049 3.960 0.147 -0.120 0.276 79 G C -0.936 174.065 174.900 0.169 0.000 1.337 79 G CA -0.773 44.434 45.100 0.179 0.000 1.030 79 G HN -0.120 8.279 8.290 0.182 0.000 0.534 80 S N -0.957 114.817 115.700 0.124 0.000 2.315 80 S HA -0.127 4.408 4.470 0.108 0.000 0.211 80 S C 0.296 174.978 174.600 0.136 0.000 1.029 80 S CA 2.337 60.603 58.200 0.109 0.000 0.956 80 S CB 0.460 63.702 63.200 0.069 0.000 0.918 80 S HN 0.229 8.601 8.310 0.102 0.000 0.470 81 N N -0.689 118.058 118.700 0.078 0.000 2.477 81 N HA 0.220 4.990 4.740 0.050 0.000 0.284 81 N C 0.696 176.183 175.510 -0.039 0.000 1.182 81 N CA -0.855 52.202 53.050 0.013 0.000 0.949 81 N CB 1.523 39.987 38.487 -0.038 0.000 1.204 81 N HN -0.204 8.210 8.380 0.057 0.000 0.526 82 K N 1.439 121.688 120.400 -0.252 0.000 2.144 82 K HA -0.466 3.650 4.320 -0.339 0.000 0.209 82 K C 1.963 178.495 176.600 -0.113 0.000 1.047 82 K CA 4.432 60.464 56.287 -0.425 0.000 0.927 82 K CB -0.095 31.836 32.500 -0.947 0.000 0.716 82 K HN 0.494 8.522 8.250 -0.369 0.000 0.454 83 K N -0.720 119.605 120.400 -0.125 0.000 1.973 83 K HA -0.268 3.990 4.320 -0.104 0.000 0.212 83 K C 1.704 178.290 176.600 -0.024 0.000 1.047 83 K CA 3.438 59.678 56.287 -0.078 0.000 0.937 83 K CB -0.657 31.800 32.500 -0.072 0.000 0.721 83 K HN -0.002 8.152 8.250 -0.154 0.004 0.440 84 L N -1.944 119.282 121.223 0.005 0.000 1.941 84 L HA -0.388 3.967 4.340 0.024 0.000 0.224 84 L C 2.073 178.981 176.870 0.063 0.000 1.081 84 L CA 3.120 57.981 54.840 0.035 0.000 0.784 84 L CB -1.755 40.334 42.059 0.050 0.000 0.894 84 L HN -0.126 8.101 8.230 -0.005 0.000 0.436 85 A N -1.540 121.347 122.820 0.113 0.000 1.909 85 A HA -0.589 3.866 4.320 0.128 -0.058 0.221 85 A C 1.636 179.291 177.584 0.118 0.000 1.223 85 A CA 3.197 55.326 52.037 0.153 0.000 0.658 85 A CB -1.108 18.053 19.000 0.268 0.000 0.831 85 A HN -0.116 8.107 8.150 0.120 0.000 0.462 86 A N -2.244 120.643 122.820 0.111 0.000 1.849 86 A HA -0.469 3.818 4.320 -0.055 0.000 0.217 86 A C 2.143 179.714 177.584 -0.022 0.000 1.202 86 A CA 3.032 55.000 52.037 -0.115 0.000 0.629 86 A CB -1.151 17.615 19.000 -0.390 0.000 0.834 86 A HN -0.028 8.132 8.150 0.182 0.100 0.447 87 Q N -1.103 118.678 119.800 -0.032 0.000 1.991 87 Q HA -0.506 3.838 4.340 0.006 0.000 0.213 87 Q C 2.758 178.784 176.000 0.044 0.000 1.022 87 Q CA 3.460 59.269 55.803 0.011 0.000 0.877 87 Q CB -0.146 28.598 28.738 0.010 0.000 0.970 87 Q HN 0.632 8.762 8.270 -0.046 0.113 0.414 88 S N -0.329 115.395 115.700 0.040 0.000 2.368 88 S HA -0.385 4.098 4.470 0.020 0.000 0.226 88 S C 2.039 176.653 174.600 0.022 0.000 1.044 88 S CA 3.831 62.048 58.200 0.027 0.000 1.062 88 S CB -0.708 62.506 63.200 0.024 0.000 0.931 88 S HN -0.209 8.125 8.310 0.041 0.000 0.440 89 C N 1.901 121.235 119.300 0.056 0.000 2.388 89 C HA -0.561 3.875 4.460 -0.040 0.000 0.277 89 C C 1.576 176.593 174.990 0.044 0.000 1.210 89 C CA 4.634 63.679 59.018 0.045 0.000 1.743 89 C CB -0.603 27.220 27.740 0.139 0.000 2.047 89 C HN 0.125 8.335 8.230 0.078 0.066 0.458 90 A N 0.233 123.163 122.820 0.183 0.000 1.852 90 A HA -0.373 3.979 4.320 0.055 0.000 0.217 90 A C 1.812 179.367 177.584 -0.048 0.000 1.215 90 A CA 3.165 55.260 52.037 0.097 0.000 0.641 90 A CB -0.849 18.252 19.000 0.168 0.000 0.838 90 A HN 0.417 8.655 8.150 0.324 0.107 0.450 91 L N -1.641 119.558 121.223 -0.039 0.000 2.151 91 L HA -0.448 3.809 4.340 -0.139 0.000 0.215 91 L C 1.940 178.755 176.870 -0.091 0.000 1.084 91 L CA 2.970 57.763 54.840 -0.079 0.000 0.764 91 L CB -0.728 41.316 42.059 -0.024 0.000 0.891 91 L HN 0.023 8.254 8.230 0.002 0.000 0.435 92 S N -0.878 114.782 115.700 -0.065 0.000 2.348 92 S HA -0.311 4.129 4.470 -0.050 0.000 0.221 92 S C 2.215 176.763 174.600 -0.086 0.000 1.033 92 S CA 3.782 61.943 58.200 -0.066 0.000 1.010 92 S CB -0.266 62.893 63.200 -0.068 0.000 0.891 92 S HN 0.092 8.143 8.310 -0.042 0.233 0.442 93 L N 0.220 121.372 121.223 -0.118 0.000 2.093 93 L HA -0.192 4.084 4.340 -0.106 0.000 0.208 93 L C 2.117 178.868 176.870 -0.198 0.000 1.085 93 L CA 2.171 56.925 54.840 -0.143 0.000 0.755 93 L CB -1.390 40.577 42.059 -0.155 0.000 0.904 93 L HN -0.052 8.032 8.230 -0.116 0.076 0.435 94 V N 0.212 119.972 119.914 -0.258 0.000 2.220 94 V HA -0.698 3.140 4.120 -0.471 0.000 0.246 94 V C 1.828 177.755 176.094 -0.278 0.000 1.049 94 V CA 5.197 67.260 62.300 -0.396 0.000 1.003 94 V CB -0.504 31.002 31.823 -0.529 0.000 0.634 94 V HN 0.717 8.591 8.190 -0.226 0.180 0.444 95 R N -1.473 118.919 120.500 -0.181 0.000 2.113 95 R HA -0.495 3.795 4.340 -0.084 0.000 0.244 95 R C 2.662 179.013 176.300 0.085 0.000 1.142 95 R CA 3.940 60.009 56.100 -0.051 0.000 0.953 95 R CB -0.387 29.892 30.300 -0.033 0.000 0.860 95 R HN 0.372 8.420 8.270 -0.175 0.117 0.438 96 Q N -0.966 118.852 119.800 0.031 0.000 2.020 96 Q HA -0.382 4.085 4.340 0.211 0.000 0.202 96 Q C 2.330 178.356 176.000 0.043 0.000 0.982 96 Q CA 3.438 59.297 55.803 0.094 0.000 0.838 96 Q CB 0.053 28.814 28.738 0.039 0.000 0.899 96 Q HN -0.555 7.702 8.270 -0.031 -0.005 0.423 97 L N -0.391 120.784 121.223 -0.079 0.000 1.997 97 L HA -0.492 3.744 4.340 -0.173 0.000 0.216 97 L C 1.863 178.689 176.870 -0.074 0.000 1.074 97 L CA 3.525 58.272 54.840 -0.155 0.000 0.763 97 L CB -0.379 41.495 42.059 -0.308 0.000 0.890 97 L HN 0.592 8.566 8.230 -0.129 0.178 0.434 98 Y N -2.750 117.467 120.300 -0.138 0.000 2.333 98 Y HA -0.364 4.167 4.550 -0.032 0.000 0.290 98 Y C 1.521 177.441 175.900 0.033 0.000 1.144 98 Y CA 2.334 60.412 58.100 -0.035 0.000 1.228 98 Y CB -0.065 38.397 38.460 0.003 0.000 0.985 98 Y HN 0.396 8.717 8.280 0.067 0.000 0.542 99 H N -0.024 119.053 119.070 0.013 0.000 2.284 99 H HA -0.213 4.258 4.556 -0.142 0.000 0.304 99 H C 1.271 176.522 175.328 -0.128 0.000 1.069 99 H CA 2.685 58.698 56.048 -0.059 0.000 1.327 99 H CB 0.218 30.006 29.762 0.045 0.000 1.387 99 H HN -0.497 7.776 8.280 0.269 0.168 0.498 100 L N -2.231 118.696 121.223 -0.493 0.000 2.012 100 L HA -0.230 3.681 4.340 -0.715 0.000 0.210 100 L C 1.149 177.834 176.870 -0.309 0.000 1.073 100 L CA 2.087 56.631 54.840 -0.494 0.000 0.748 100 L CB 0.623 42.490 42.059 -0.320 0.000 0.891 100 L HN 0.386 8.356 8.230 -0.258 0.105 0.431 101 G N -4.312 104.345 108.800 -0.238 0.000 2.678 101 G HA2 -0.216 3.621 3.960 -0.206 0.000 0.175 101 G HA3 -0.216 3.641 3.960 -0.172 0.000 0.175 101 G C -1.097 173.728 174.900 -0.126 0.000 1.078 101 G CA -0.198 44.792 45.100 -0.184 0.000 0.864 101 G HN 0.078 8.129 8.290 -0.215 0.110 0.521 102 V N -0.516 119.324 119.914 -0.122 0.000 2.948 102 V HA 0.040 4.120 4.120 -0.066 0.000 0.234 102 V C -0.248 175.809 176.094 -0.061 0.000 1.205 102 V CA 0.353 62.592 62.300 -0.102 0.000 1.234 102 V CB 1.920 33.638 31.823 -0.175 0.000 1.020 102 V HN -0.060 7.949 8.190 -0.133 0.101 0.491 103 I N -6.716 113.814 120.570 -0.067 0.000 3.514 103 I HA 0.272 4.464 4.170 0.036 0.000 0.300 103 I C -1.064 175.160 176.117 0.178 0.000 1.194 103 I CA -1.789 59.526 61.300 0.025 0.000 0.968 103 I CB 1.563 39.498 38.000 -0.108 0.000 1.418 103 I HN -0.658 7.494 8.210 -0.096 0.000 0.614 104 E N -2.554 117.857 120.200 0.353 0.000 2.356 104 E HA 0.284 4.858 4.350 0.373 0.000 0.275 104 E C -1.132 175.820 176.600 0.587 0.000 0.904 104 E CA -2.019 54.621 56.400 0.399 0.000 0.757 104 E CB 1.908 31.748 29.700 0.232 0.000 1.232 104 E HN -0.152 8.461 8.360 0.423 0.000 0.442 105 A N 2.083 125.193 122.820 0.484 0.000 2.632 105 A HA -0.232 4.195 4.320 0.178 0.000 0.229 105 A C -1.099 176.444 177.584 -0.068 0.000 1.047 105 A CA 1.581 53.737 52.037 0.199 0.000 0.754 105 A CB 0.268 19.358 19.000 0.149 0.000 0.969 105 A HN 0.354 8.782 8.150 0.463 0.000 0.509 106 Y N 2.124 121.928 120.300 -0.827 0.000 2.326 106 Y HA -0.056 4.146 4.550 -0.580 0.000 0.324 106 Y C 0.401 176.053 175.900 -0.413 0.000 1.291 106 Y CA -0.916 56.688 58.100 -0.825 0.000 1.348 106 Y CB 2.018 39.606 38.460 -1.453 0.000 1.294 106 Y HN 0.053 7.785 8.280 -0.913 0.000 0.525 107 S N 2.678 117.994 115.700 -0.640 0.000 2.711 107 S HA 0.122 4.361 4.470 -0.385 0.000 0.247 107 S C -1.061 173.080 174.600 -0.765 0.000 1.079 107 S CA -0.988 56.894 58.200 -0.529 0.000 1.050 107 S CB -0.100 62.937 63.200 -0.271 0.000 0.885 107 S HN 0.265 8.096 8.310 -0.799 0.000 0.498 108 S N 2.580 117.509 115.700 -1.284 0.000 3.205 108 S HA -0.282 3.574 4.470 -1.024 0.000 0.381 108 S C 0.280 174.629 174.600 -0.420 0.000 1.122 108 S CA 1.531 59.179 58.200 -0.920 0.000 1.485 108 S CB -0.494 62.349 63.200 -0.594 0.000 1.058 108 S HN 0.137 7.398 8.310 -1.652 0.059 0.570 109 G N 5.511 114.120 108.800 -0.317 0.000 2.781 109 G HA2 -0.192 3.680 3.960 -0.146 0.000 0.683 109 G HA3 -0.192 3.673 3.960 -0.159 0.000 0.683 109 G C -2.964 171.831 174.900 -0.174 0.000 1.390 109 G CA -0.784 44.203 45.100 -0.189 0.000 0.850 109 G HN -0.842 7.247 8.290 -0.334 0.000 0.557 110 P HA -0.115 4.375 4.420 -0.106 -0.133 0.231 110 P C -0.891 176.348 177.300 -0.101 0.000 1.756 110 P CA -0.716 62.324 63.100 -0.101 0.000 0.990 110 P CB -1.453 30.203 31.700 -0.073 0.000 1.973 111 S N 0.092 115.715 115.700 -0.127 0.000 3.722 111 S HA -0.338 4.046 4.470 -0.143 0.000 0.687 111 S C -0.798 173.738 174.600 -0.107 0.000 1.930 111 S CA 1.554 59.682 58.200 -0.121 0.000 2.028 111 S CB 0.084 63.225 63.200 -0.098 0.000 0.336 111 S HN 0.180 8.338 8.310 -0.157 0.058 1.368 112 S N 1.434 117.070 115.700 -0.106 0.000 2.539 112 S HA 0.096 4.518 4.470 -0.079 0.000 0.235 112 S C -0.774 173.776 174.600 -0.084 0.000 1.326 112 S CA -0.034 58.111 58.200 -0.090 0.000 1.183 112 S CB 0.153 63.298 63.200 -0.091 0.000 1.073 112 S HN 0.170 8.409 8.310 -0.118 0.000 0.480 113 G N 0.000 108.759 108.800 -0.068 0.000 5.446 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.920 3.960 -0.066 0.000 0.244 113 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 113 G HN 0.000 8.252 8.290 -0.063 0.000 0.925