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 2cod_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKVK SGWLDKLSPQ GKRMFQKRWV KFDGLSISYY NNEKEMYSKG DATA SEQUENCE IIPLSAISTV RVQGDNKFEV VTTQRTFVFR VEKEEERNDW ISILLNALKS DATA SEQUENCE QSLTSQSQAS GPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -0.225 115.474 115.700 -0.000 0.000 3.749 2 S HA -0.203 4.267 4.470 0.001 0.000 0.348 2 S C -0.313 174.286 174.600 -0.002 0.000 1.045 2 S CA -0.535 57.665 58.200 -0.000 0.000 1.051 2 S CB 0.309 63.508 63.200 -0.000 0.000 0.898 2 S HN 0.256 8.566 8.310 0.000 0.000 0.472 3 S N 0.201 115.900 115.700 -0.002 0.000 2.608 3 S HA 0.111 4.578 4.470 -0.005 0.000 0.261 3 S C 0.275 174.873 174.600 -0.004 0.000 1.314 3 S CA 0.489 58.686 58.200 -0.004 0.000 0.992 3 S CB 0.667 63.864 63.200 -0.005 0.000 0.935 3 S HN -0.162 8.147 8.310 -0.001 0.000 0.564 4 G N 1.340 110.137 108.800 -0.006 0.000 2.802 4 G HA2 0.014 3.971 3.960 -0.006 0.000 0.273 4 G HA3 0.014 3.970 3.960 -0.006 0.000 0.273 4 G C -1.467 173.426 174.900 -0.011 0.000 3.313 4 G CA 0.159 45.255 45.100 -0.007 0.000 0.606 4 G HN 0.178 8.463 8.290 -0.008 0.000 0.377 5 S N 2.512 118.204 115.700 -0.015 0.000 2.722 5 S HA 0.329 4.789 4.470 -0.018 0.000 0.292 5 S C 0.275 174.860 174.600 -0.024 0.000 1.135 5 S CA -0.885 57.304 58.200 -0.019 0.000 1.003 5 S CB 1.720 64.907 63.200 -0.022 0.000 1.067 5 S HN -0.262 8.040 8.310 -0.014 0.000 0.546 6 S N -0.352 115.331 115.700 -0.028 0.000 2.572 6 S HA -0.042 4.409 4.470 -0.032 0.000 0.279 6 S C 0.172 174.745 174.600 -0.044 0.000 1.341 6 S CA 0.572 58.752 58.200 -0.034 0.000 1.043 6 S CB 0.903 64.082 63.200 -0.034 0.000 0.887 6 S HN -0.177 8.118 8.310 -0.026 0.000 0.516 7 G N 2.097 110.866 108.800 -0.052 0.000 2.610 7 G HA2 -0.185 3.724 3.960 -0.085 0.000 0.136 7 G HA3 -0.185 3.727 3.960 -0.079 0.000 0.136 7 G C -0.601 174.266 174.900 -0.056 0.000 1.070 7 G CA -0.449 44.608 45.100 -0.071 0.000 0.812 7 G HN 0.221 8.482 8.290 -0.048 0.000 0.495 8 K N -2.016 118.362 120.400 -0.037 0.000 2.387 8 K HA 0.162 4.517 4.320 0.058 0.000 0.198 8 K C -1.721 174.901 176.600 0.036 0.000 1.022 8 K CA -0.360 55.935 56.287 0.014 0.000 1.128 8 K CB 0.520 33.011 32.500 -0.016 0.000 0.853 8 K HN -0.037 8.183 8.250 -0.051 0.000 0.523 9 V N -5.209 114.687 119.914 -0.031 0.000 3.130 9 V HA 0.646 4.889 4.120 0.121 -0.050 0.310 9 V C -1.830 174.161 176.094 -0.171 0.000 1.158 9 V CA -3.613 58.663 62.300 -0.040 0.000 1.029 9 V CB 2.489 34.242 31.823 -0.116 0.000 1.057 9 V HN -0.768 7.304 8.190 -0.071 0.076 0.436 10 K N 1.090 121.341 120.400 -0.248 0.000 2.589 10 K HA 0.348 4.418 4.320 -0.417 0.000 0.265 10 K C -2.484 173.901 176.600 -0.358 0.000 0.935 10 K CA 0.407 56.347 56.287 -0.579 0.000 0.850 10 K CB 2.613 34.246 32.500 -1.445 0.000 1.372 10 K HN -0.130 8.082 8.250 -0.063 0.000 0.420 11 S N 1.646 117.207 115.700 -0.232 0.000 2.572 11 S HA 0.702 5.261 4.470 -0.056 -0.123 0.274 11 S C -1.395 173.016 174.600 -0.314 0.000 1.150 11 S CA -0.969 57.102 58.200 -0.215 0.000 0.944 11 S CB 2.310 65.353 63.200 -0.262 0.000 1.071 11 S HN 0.133 8.285 8.310 -0.263 0.000 0.479 12 G N 1.438 109.985 108.800 -0.422 0.000 2.466 12 G HA2 0.031 3.677 3.960 -0.522 0.000 0.291 12 G HA3 0.031 3.965 3.960 -0.043 0.000 0.291 12 G C -2.896 171.831 174.900 -0.288 0.000 1.460 12 G CA 0.433 45.327 45.100 -0.343 0.000 0.791 12 G HN -0.404 7.617 8.290 -0.447 0.000 0.505 13 W N 0.559 121.846 121.300 -0.022 0.000 2.397 13 W HA -0.217 4.492 4.660 0.081 0.000 0.327 13 W C -0.837 175.704 176.519 0.036 0.000 1.421 13 W CA 0.992 58.370 57.345 0.056 0.000 1.288 13 W CB 0.335 29.862 29.460 0.112 0.000 1.312 13 W HN 0.133 8.338 8.180 0.042 0.000 0.559 14 L N 2.993 124.401 121.223 0.308 0.000 2.381 14 L HA 0.538 5.098 4.340 0.154 -0.129 0.268 14 L C -1.269 175.742 176.870 0.235 0.000 0.997 14 L CA -1.812 53.135 54.840 0.177 0.000 0.818 14 L CB 4.164 46.220 42.059 -0.005 0.000 1.310 14 L HN -0.112 8.349 8.230 0.385 0.000 0.416 15 D N 3.074 123.581 120.400 0.178 0.000 2.347 15 D HA 0.272 5.195 4.640 0.230 -0.145 0.235 15 D C -0.862 175.574 176.300 0.227 0.000 1.149 15 D CA -0.089 54.038 54.000 0.212 0.000 0.850 15 D CB 0.774 41.663 40.800 0.147 0.000 1.061 15 D HN -0.022 8.423 8.370 0.125 0.000 0.487 16 K N 5.388 125.882 120.400 0.158 0.000 2.118 16 K HA 0.368 4.690 4.320 -0.234 -0.143 0.267 16 K C -1.447 175.074 176.600 -0.132 0.000 0.991 16 K CA -1.695 54.556 56.287 -0.061 0.000 0.916 16 K CB 2.407 34.878 32.500 -0.049 0.000 1.041 16 K HN 0.769 9.133 8.250 0.191 0.000 0.455 17 L N 5.585 126.618 121.223 -0.316 0.000 2.328 17 L HA 0.238 4.144 4.340 -0.722 0.000 0.280 17 L C -0.576 176.111 176.870 -0.305 0.000 1.111 17 L CA -0.910 53.641 54.840 -0.482 0.000 0.909 17 L CB -0.135 41.625 42.059 -0.498 0.000 1.277 17 L HN 0.243 8.245 8.230 -0.380 0.000 0.433 18 S N 7.390 122.947 115.700 -0.238 0.000 2.329 18 S HA 0.008 4.410 4.470 -0.113 0.000 0.215 18 S C -0.686 173.834 174.600 -0.133 0.000 1.031 18 S CA 1.297 59.413 58.200 -0.139 0.000 0.985 18 S CB -0.788 62.360 63.200 -0.086 0.000 0.917 18 S HN 0.000 8.157 8.310 -0.255 0.000 0.441 19 P HA 0.072 4.438 4.420 -0.089 0.000 0.272 19 P C -1.111 176.103 177.300 -0.143 0.000 1.240 19 P CA -0.233 62.790 63.100 -0.129 0.000 0.791 19 P CB 0.529 32.152 31.700 -0.129 0.000 0.978 20 Q N 0.234 119.975 119.800 -0.099 0.000 2.824 20 Q HA 0.135 4.410 4.340 -0.108 0.000 0.371 20 Q C -0.567 175.387 176.000 -0.076 0.000 1.071 20 Q CA 0.282 56.032 55.803 -0.088 0.000 1.064 20 Q CB -1.010 27.693 28.738 -0.059 0.000 1.332 20 Q HN 0.286 8.509 8.270 -0.078 0.000 0.445 21 G N -0.827 107.917 108.800 -0.093 0.000 5.103 21 G HA2 0.108 4.038 3.960 -0.050 0.000 0.233 21 G HA3 0.108 4.036 3.960 -0.053 0.000 0.233 21 G C -1.080 173.783 174.900 -0.063 0.000 0.910 21 G CA 0.499 45.561 45.100 -0.064 0.000 0.763 21 G HN -0.311 7.846 8.290 -0.131 0.054 0.290 22 K N -2.115 118.223 120.400 -0.102 0.000 2.938 22 K HA -0.508 3.706 4.320 -0.177 0.000 0.250 22 K C 0.059 176.652 176.600 -0.013 0.000 0.939 22 K CA 0.750 56.997 56.287 -0.066 0.000 0.694 22 K CB -1.228 31.288 32.500 0.027 0.000 1.267 22 K HN 0.113 8.276 8.250 -0.145 0.000 0.483 23 R N -0.726 119.742 120.500 -0.053 0.000 2.200 23 R HA -0.101 4.244 4.340 0.007 0.000 0.208 23 R C -0.239 176.067 176.300 0.010 0.000 1.033 23 R CA 1.489 57.580 56.100 -0.015 0.000 1.000 23 R CB 0.531 30.813 30.300 -0.029 0.000 0.906 23 R HN -0.032 8.149 8.270 -0.097 0.031 0.462 24 M N -6.463 113.123 119.600 -0.023 0.000 3.472 24 M HA 0.165 4.739 4.480 0.157 0.000 0.293 24 M C -2.453 173.828 176.300 -0.032 0.000 1.316 24 M CA -0.569 54.763 55.300 0.052 0.000 0.857 24 M CB 1.974 34.584 32.600 0.018 0.000 1.708 24 M HN -0.639 7.544 8.290 -0.124 0.033 0.505 25 F N -2.353 117.583 119.950 -0.023 0.000 2.591 25 F HA 0.290 4.795 4.527 -0.036 0.000 0.309 25 F C -1.031 174.763 175.800 -0.011 0.000 1.098 25 F CA -0.081 57.903 58.000 -0.026 0.000 0.937 25 F CB 3.454 42.436 39.000 -0.030 0.000 1.250 25 F HN -0.161 8.268 8.300 0.215 0.000 0.447 26 Q N 3.442 123.322 119.800 0.134 0.000 2.322 26 Q HA 0.360 4.760 4.340 0.101 0.000 0.265 26 Q C -1.866 174.233 176.000 0.165 0.000 0.985 26 Q CA -1.571 54.299 55.803 0.112 0.000 0.849 26 Q CB 3.147 31.923 28.738 0.063 0.000 1.274 26 Q HN 0.363 8.674 8.270 0.068 0.000 0.449 27 K N 6.373 126.865 120.400 0.155 0.000 2.249 27 K HA 0.194 4.886 4.320 0.245 -0.225 0.280 27 K C -0.423 176.381 176.600 0.341 0.000 1.033 27 K CA 0.397 56.812 56.287 0.214 0.000 0.946 27 K CB 0.957 33.504 32.500 0.079 0.000 1.005 27 K HN 0.494 8.809 8.250 0.107 0.000 0.469 28 R N 3.384 124.172 120.500 0.480 0.000 2.668 28 R HA 0.288 4.993 4.340 0.608 0.000 0.272 28 R C -1.752 174.891 176.300 0.571 0.000 1.019 28 R CA -1.087 55.345 56.100 0.553 0.000 0.894 28 R CB 4.395 34.969 30.300 0.457 0.000 1.228 28 R HN 0.739 9.279 8.270 0.450 0.000 0.460 29 W N 2.982 124.451 121.300 0.281 0.000 2.253 29 W HA -0.081 4.433 4.660 -0.244 0.000 0.322 29 W C -2.766 173.830 176.519 0.129 0.000 1.342 29 W CA 1.078 58.406 57.345 -0.028 0.000 1.218 29 W CB 1.018 30.376 29.460 -0.170 0.000 1.205 29 W HN 0.059 8.628 8.180 0.648 0.000 0.551 30 V N 6.712 126.312 119.914 -0.523 0.000 2.914 30 V HA 0.215 4.456 4.120 0.013 -0.113 0.314 30 V C -1.726 174.132 176.094 -0.395 0.000 1.084 30 V CA -1.864 60.267 62.300 -0.282 0.000 0.963 30 V CB 3.808 35.451 31.823 -0.300 0.000 1.025 30 V HN -0.386 7.274 8.190 -0.883 0.000 0.432 31 K N 2.190 122.599 120.400 0.016 0.000 2.557 31 K HA 0.414 4.973 4.320 0.101 -0.179 0.257 31 K C -2.755 174.023 176.600 0.295 0.000 0.933 31 K CA -0.719 55.658 56.287 0.150 0.000 0.820 31 K CB 4.149 36.812 32.500 0.271 0.000 1.330 31 K HN -0.060 8.239 8.250 0.083 0.000 0.432 32 F N 5.793 125.797 119.950 0.091 0.000 2.482 32 F HA 0.556 5.138 4.527 0.092 0.000 0.331 32 F C -0.875 174.937 175.800 0.020 0.000 1.115 32 F CA -2.750 55.291 58.000 0.069 0.000 0.955 32 F CB 3.685 42.727 39.000 0.070 0.000 1.136 32 F HN 0.507 8.959 8.300 0.252 0.000 0.452 33 D N 6.406 126.459 120.400 -0.579 0.000 2.431 33 D HA 0.047 4.486 4.640 -0.334 0.000 0.235 33 D C 0.672 176.481 176.300 -0.817 0.000 0.980 33 D CA 0.725 54.421 54.000 -0.506 0.000 0.912 33 D CB 2.075 42.739 40.800 -0.228 0.000 1.056 33 D HN 0.170 8.254 8.370 -0.477 0.000 0.494 34 G N -2.155 105.885 108.800 -1.266 0.000 3.246 34 G HA2 -0.195 3.092 3.960 -1.121 0.000 0.218 34 G HA3 -0.195 3.486 3.960 -0.464 0.000 0.218 34 G C -0.896 173.856 174.900 -0.247 0.000 0.978 34 G CA 0.075 44.675 45.100 -0.832 0.000 0.825 34 G HN -0.166 7.330 8.290 -1.323 0.000 0.546 35 L N -0.297 120.835 121.223 -0.152 0.000 2.445 35 L HA 0.153 4.538 4.340 0.074 0.000 0.207 35 L C -1.024 175.950 176.870 0.175 0.000 1.053 35 L CA 0.796 55.663 54.840 0.045 0.000 0.841 35 L CB 1.752 43.818 42.059 0.011 0.000 1.074 35 L HN -0.502 8.006 8.230 -0.263 -0.436 0.479 36 S N -3.955 111.863 115.700 0.197 0.000 2.671 36 S HA 0.429 5.132 4.470 0.300 -0.053 0.277 36 S C -2.091 172.729 174.600 0.367 0.000 1.165 36 S CA -0.644 57.716 58.200 0.267 0.000 0.822 36 S CB 3.708 67.005 63.200 0.162 0.000 1.150 36 S HN -0.504 8.139 8.310 0.083 -0.283 0.479 37 I N 1.157 121.902 120.570 0.292 0.000 2.328 37 I HA 0.216 4.743 4.170 0.401 -0.117 0.287 37 I C -0.980 175.244 176.117 0.180 0.000 1.012 37 I CA -0.632 60.823 61.300 0.260 0.000 1.195 37 I CB 1.418 39.471 38.000 0.089 0.000 1.350 37 I HN 0.695 8.928 8.210 0.231 0.116 0.464 38 S N 8.465 124.251 115.700 0.144 0.000 2.420 38 S HA 0.343 4.776 4.470 -0.062 0.000 0.313 38 S C -1.407 173.131 174.600 -0.102 0.000 1.079 38 S CA -0.347 57.835 58.200 -0.030 0.000 1.104 38 S CB 0.677 63.873 63.200 -0.007 0.000 0.969 38 S HN 0.106 8.532 8.310 0.194 0.000 0.471 39 Y N 5.786 125.841 120.300 -0.408 0.000 2.326 39 Y HA 0.654 5.286 4.550 -0.086 -0.133 0.329 39 Y C -2.810 172.914 175.900 -0.293 0.000 0.973 39 Y CA -2.628 55.324 58.100 -0.248 0.000 1.162 39 Y CB 0.935 39.334 38.460 -0.103 0.000 1.147 39 Y HN -0.281 7.955 8.280 -0.074 0.000 0.456 40 Y N 2.700 123.053 120.300 0.088 0.000 2.568 40 Y HA 0.185 4.602 4.550 -0.222 0.000 0.327 40 Y C -0.772 175.180 175.900 0.086 0.000 1.163 40 Y CA -2.343 55.739 58.100 -0.029 0.000 1.219 40 Y CB 2.252 40.722 38.460 0.017 0.000 1.308 40 Y HN -0.381 8.168 8.280 0.450 0.000 0.503 41 N N -0.441 118.385 118.700 0.210 0.000 2.518 41 N HA -0.192 4.693 4.740 0.242 0.000 0.266 41 N C 1.179 176.859 175.510 0.283 0.000 1.196 41 N CA 0.297 53.476 53.050 0.215 0.000 0.947 41 N CB 1.184 39.748 38.487 0.129 0.000 1.098 41 N HN 0.179 8.659 8.380 0.167 0.000 0.450 42 N N 3.727 122.648 118.700 0.369 0.000 2.060 42 N HA -0.320 4.822 4.740 0.671 0.000 0.195 42 N C 0.137 175.805 175.510 0.263 0.000 1.028 42 N CA 2.505 55.832 53.050 0.461 0.000 0.861 42 N CB 0.049 38.768 38.487 0.386 0.000 1.029 42 N HN 0.240 8.835 8.380 0.358 0.000 0.428 43 E N 0.919 121.219 120.200 0.167 0.000 2.349 43 E HA -0.054 4.352 4.350 0.094 0.000 0.265 43 E C -0.986 175.656 176.600 0.070 0.000 1.064 43 E CA -0.466 55.994 56.400 0.099 0.000 0.886 43 E CB 1.212 30.955 29.700 0.073 0.000 1.036 43 E HN -0.689 7.951 8.360 0.165 -0.182 0.413 44 K N 2.388 122.808 120.400 0.034 0.000 2.416 44 K HA -0.104 4.209 4.320 -0.013 0.000 0.283 44 K C -0.208 176.404 176.600 0.019 0.000 1.037 44 K CA 1.046 57.336 56.287 0.005 0.000 0.995 44 K CB 0.171 32.663 32.500 -0.014 0.000 0.938 44 K HN 0.148 8.418 8.250 0.033 0.000 0.475 45 E N 5.427 125.639 120.200 0.019 0.000 2.392 45 E HA 0.244 4.618 4.350 0.040 0.000 0.269 45 E C -1.527 175.096 176.600 0.039 0.000 0.924 45 E CA -0.924 55.499 56.400 0.038 0.000 0.784 45 E CB 2.170 31.902 29.700 0.052 0.000 1.292 45 E HN 0.188 8.550 8.360 0.004 0.000 0.447 46 M N 0.720 120.365 119.600 0.076 0.000 2.518 46 M HA 0.241 4.744 4.480 0.038 0.000 0.300 46 M C -0.920 175.512 176.300 0.220 0.000 1.175 46 M CA -0.320 55.045 55.300 0.109 0.000 0.890 46 M CB 1.612 34.305 32.600 0.155 0.000 1.710 46 M HN 0.108 8.449 8.290 0.085 0.000 0.453 47 Y N -1.003 119.302 120.300 0.009 0.000 3.477 47 Y HA -0.242 4.317 4.550 0.014 0.000 0.216 47 Y C -0.910 174.998 175.900 0.014 0.000 1.296 47 Y CA 0.430 58.537 58.100 0.012 0.000 1.535 47 Y CB -1.584 36.881 38.460 0.008 0.000 1.482 47 Y HN 0.236 8.467 8.280 -0.082 0.000 0.597 48 S N -0.359 115.399 115.700 0.096 0.000 2.566 48 S HA 0.108 4.624 4.470 0.077 0.000 0.298 48 S C -0.849 173.775 174.600 0.040 0.000 1.083 48 S CA -0.274 57.967 58.200 0.068 0.000 0.978 48 S CB 1.264 64.499 63.200 0.057 0.000 1.073 48 S HN -0.228 8.115 8.310 0.054 0.000 0.491 49 K N 3.154 123.563 120.400 0.014 0.000 2.426 49 K HA 0.219 4.540 4.320 0.001 0.000 0.251 49 K C -1.228 175.325 176.600 -0.079 0.000 0.941 49 K CA 0.329 56.610 56.287 -0.009 0.000 0.808 49 K CB 1.186 33.697 32.500 0.018 0.000 1.265 49 K HN 0.269 8.528 8.250 0.014 0.000 0.432 50 G N 3.409 112.127 108.800 -0.137 0.000 3.967 50 G HA2 0.158 4.066 3.960 -0.087 0.000 0.275 50 G HA3 0.158 3.790 3.960 -0.547 0.000 0.275 50 G C -3.107 171.707 174.900 -0.143 0.000 3.717 50 G CA 0.404 45.359 45.100 -0.242 0.000 0.565 50 G HN 0.336 8.564 8.290 -0.103 0.000 0.255 51 I N 2.734 123.337 120.570 0.056 0.000 2.569 51 I HA 0.858 5.322 4.170 0.164 -0.196 0.290 51 I C -1.795 174.433 176.117 0.185 0.000 1.088 51 I CA -2.396 58.977 61.300 0.121 0.000 1.047 51 I CB 3.269 41.306 38.000 0.062 0.000 1.237 51 I HN -0.114 8.136 8.210 0.066 0.000 0.421 52 I N 8.464 129.164 120.570 0.217 0.000 2.312 52 I HA 0.452 4.772 4.170 0.249 0.000 0.290 52 I C -1.781 174.448 176.117 0.186 0.000 1.008 52 I CA -3.365 58.074 61.300 0.231 0.000 1.226 52 I CB 1.149 39.315 38.000 0.277 0.000 1.371 52 I HN 0.465 8.807 8.210 0.219 0.000 0.468 53 P HA 0.186 4.689 4.420 0.138 0.000 0.271 53 P C 0.729 178.109 177.300 0.133 0.000 1.220 53 P CA -0.847 62.334 63.100 0.135 0.000 0.768 53 P CB 0.406 32.170 31.700 0.106 0.000 0.848 54 L N 4.331 125.644 121.223 0.149 0.000 2.129 54 L HA -0.316 4.105 4.340 0.134 0.000 0.212 54 L C 0.490 177.417 176.870 0.095 0.000 1.087 54 L CA 2.485 57.409 54.840 0.141 0.000 0.757 54 L CB -0.060 42.109 42.059 0.183 0.000 0.896 54 L HN 0.037 8.364 8.230 0.162 0.000 0.434 55 S N -3.010 112.740 115.700 0.083 0.000 2.368 55 S HA -0.263 4.359 4.470 0.055 -0.120 0.225 55 S C 0.768 175.398 174.600 0.050 0.000 1.030 55 S CA 2.833 61.069 58.200 0.060 0.000 0.999 55 S CB 0.182 63.414 63.200 0.054 0.000 0.844 55 S HN 0.103 8.440 8.310 0.091 0.027 0.459 56 A N 0.167 123.022 122.820 0.059 0.000 1.908 56 A HA -0.208 4.129 4.320 0.028 0.000 0.218 56 A C 0.996 178.595 177.584 0.025 0.000 1.181 56 A CA 1.710 53.772 52.037 0.042 0.000 0.627 56 A CB 0.129 19.167 19.000 0.063 0.000 0.818 56 A HN -0.678 7.420 8.150 0.075 0.097 0.445 57 I N -1.509 119.088 120.570 0.044 0.000 2.948 57 I HA -0.333 4.064 4.170 0.023 -0.213 0.284 57 I C 0.013 176.142 176.117 0.019 0.000 1.181 57 I CA 1.494 62.814 61.300 0.033 0.000 1.372 57 I CB -1.657 36.370 38.000 0.045 0.000 1.443 57 I HN -0.704 7.546 8.210 0.066 0.000 0.554 58 S N 7.208 122.908 115.700 0.001 0.000 2.371 58 S HA -0.045 4.427 4.470 0.004 0.000 0.221 58 S C 0.021 174.624 174.600 0.004 0.000 1.036 58 S CA 1.839 60.038 58.200 -0.002 0.000 0.965 58 S CB 1.426 64.616 63.200 -0.016 0.000 0.845 58 S HN 0.247 8.549 8.310 -0.014 0.000 0.475 59 T N -1.006 113.551 114.554 0.005 0.000 2.840 59 T HA 0.219 4.578 4.350 0.016 0.000 0.317 59 T C -2.335 172.382 174.700 0.029 0.000 1.401 59 T CA -0.915 61.193 62.100 0.013 0.000 1.028 59 T CB 1.879 70.751 68.868 0.007 0.000 1.317 59 T HN -0.775 7.464 8.240 -0.001 0.000 0.495 60 V N 2.899 122.837 119.914 0.039 0.000 2.735 60 V HA 0.622 4.930 4.120 0.092 -0.132 0.310 60 V C -0.954 175.180 176.094 0.068 0.000 1.061 60 V CA -1.637 60.706 62.300 0.072 0.000 0.913 60 V CB 2.773 34.641 31.823 0.074 0.000 1.005 60 V HN 0.244 8.452 8.190 0.029 0.000 0.428 61 R N 4.052 124.613 120.500 0.101 0.000 2.781 61 R HA 0.374 4.752 4.340 0.064 0.000 0.269 61 R C -2.412 173.970 176.300 0.137 0.000 1.025 61 R CA -1.884 54.268 56.100 0.086 0.000 0.914 61 R CB 2.244 32.578 30.300 0.056 0.000 1.236 61 R HN 0.093 8.447 8.270 0.140 0.000 0.465 62 V N -2.588 117.390 119.914 0.106 0.000 2.743 62 V HA 0.291 4.542 4.120 0.218 0.000 0.301 62 V C -0.799 175.358 176.094 0.104 0.000 1.057 62 V CA -2.032 60.348 62.300 0.133 0.000 1.006 62 V CB 0.759 32.633 31.823 0.085 0.000 1.024 62 V HN 0.165 8.398 8.190 0.072 0.000 0.473 63 Q N 4.283 124.151 119.800 0.114 0.000 2.379 63 Q HA 0.236 4.605 4.340 0.049 0.000 0.278 63 Q C -0.499 175.533 176.000 0.053 0.000 1.068 63 Q CA -1.065 54.776 55.803 0.064 0.000 0.816 63 Q CB 3.904 32.667 28.738 0.041 0.000 1.387 63 Q HN 0.349 8.601 8.270 0.164 0.116 0.413 64 G N 3.118 111.937 108.800 0.032 0.000 2.568 64 G HA2 -0.420 3.549 3.960 0.016 0.000 0.334 64 G HA3 -0.420 3.546 3.960 0.010 0.000 0.334 64 G C -1.396 173.519 174.900 0.025 0.000 1.348 64 G CA 0.413 45.525 45.100 0.020 0.000 0.949 64 G HN 0.264 8.571 8.290 0.028 0.000 0.532 65 D N 3.273 123.680 120.400 0.012 0.000 2.233 65 D HA 0.001 4.657 4.640 0.026 0.000 0.240 65 D C -0.138 176.178 176.300 0.025 0.000 1.074 65 D CA 0.195 54.205 54.000 0.016 0.000 0.838 65 D CB 0.435 41.236 40.800 0.003 0.000 1.124 65 D HN 0.130 8.498 8.370 -0.003 0.000 0.475 66 N N -1.143 117.588 118.700 0.051 0.000 2.721 66 N HA -0.461 4.330 4.740 0.087 0.000 0.249 66 N C -1.464 174.126 175.510 0.133 0.000 1.072 66 N CA 1.559 54.656 53.050 0.079 0.000 0.710 66 N CB -1.100 37.417 38.487 0.051 0.000 0.993 66 N HN 0.356 8.765 8.380 0.048 0.000 0.547 67 K N -4.435 116.064 120.400 0.164 0.000 2.466 67 K HA 0.629 5.115 4.320 0.276 0.000 0.260 67 K C -1.708 175.109 176.600 0.363 0.000 1.011 67 K CA -1.145 55.266 56.287 0.207 0.000 0.871 67 K CB 5.071 37.585 32.500 0.022 0.000 1.404 67 K HN -0.928 7.382 8.250 0.130 0.019 0.450 68 F N -2.680 117.283 119.950 0.022 0.000 2.693 68 F HA 0.340 5.024 4.527 0.022 -0.143 0.309 68 F C -3.092 172.730 175.800 0.036 0.000 1.129 68 F CA -1.648 56.370 58.000 0.030 0.000 0.948 68 F CB 2.742 41.764 39.000 0.037 0.000 1.315 68 F HN 0.244 8.397 8.300 -0.245 0.000 0.447 69 E N 0.650 120.906 120.200 0.092 0.000 2.165 69 E HA 0.451 4.835 4.350 -0.134 -0.114 0.266 69 E C -1.478 175.167 176.600 0.075 0.000 0.889 69 E CA -1.842 54.551 56.400 -0.012 0.000 0.756 69 E CB 3.541 33.230 29.700 -0.017 0.000 1.131 69 E HN 0.206 8.685 8.360 0.197 0.000 0.411 70 V N 7.279 127.233 119.914 0.066 0.000 2.318 70 V HA 0.130 4.330 4.120 0.134 0.000 0.271 70 V C -1.077 175.013 176.094 -0.006 0.000 1.030 70 V CA -0.442 61.932 62.300 0.122 0.000 0.844 70 V CB 0.618 32.609 31.823 0.280 0.000 1.015 70 V HN 1.047 9.133 8.190 -0.014 0.096 0.460 71 V N 9.264 129.158 119.914 -0.033 0.000 2.555 71 V HA -0.023 3.992 4.120 -0.176 0.000 0.286 71 V C -1.269 174.750 176.094 -0.125 0.000 1.044 71 V CA 1.338 63.574 62.300 -0.108 0.000 1.026 71 V CB 0.276 32.058 31.823 -0.068 0.000 0.981 71 V HN 0.020 8.214 8.190 0.007 0.000 0.480 72 T N 1.538 115.948 114.554 -0.240 0.000 2.886 72 T HA 0.412 4.876 4.350 -0.096 -0.172 0.292 72 T C -0.072 174.527 174.700 -0.169 0.000 1.012 72 T CA -2.796 59.183 62.100 -0.201 0.000 0.982 72 T CB 2.801 71.485 68.868 -0.306 0.000 1.018 72 T HN -0.258 7.785 8.240 -0.329 0.000 0.451 73 T N 2.256 116.760 114.554 -0.083 0.000 2.792 73 T HA -0.445 3.871 4.350 -0.057 0.000 0.268 73 T C 0.789 175.447 174.700 -0.070 0.000 1.059 73 T CA 3.110 65.175 62.100 -0.058 0.000 1.136 73 T CB 0.057 68.913 68.868 -0.020 0.000 0.846 73 T HN 0.285 8.386 8.240 -0.051 0.109 0.489 74 Q N -1.422 118.324 119.800 -0.090 0.000 1.940 74 Q HA 0.036 4.354 4.340 -0.036 0.000 0.200 74 Q C 0.383 176.294 176.000 -0.149 0.000 0.977 74 Q CA 1.183 56.943 55.803 -0.073 0.000 0.841 74 Q CB 0.836 29.577 28.738 0.004 0.000 0.901 74 Q HN -0.145 8.022 8.270 -0.100 0.043 0.446 75 R N -2.484 117.814 120.500 -0.338 0.000 2.510 75 R HA 0.158 4.339 4.340 -0.266 0.000 0.287 75 R C -1.471 174.288 176.300 -0.902 0.000 1.084 75 R CA -1.014 54.839 56.100 -0.413 0.000 0.934 75 R CB 2.483 32.688 30.300 -0.158 0.000 1.201 75 R HN -0.548 7.444 8.270 -0.464 0.000 0.431 76 T N 5.110 119.344 114.554 -0.534 0.000 2.923 76 T HA -0.294 3.935 4.350 -0.514 -0.188 0.304 76 T C -0.673 173.727 174.700 -0.499 0.000 1.044 76 T CA 2.271 64.079 62.100 -0.487 0.000 1.141 76 T CB 0.359 69.090 68.868 -0.229 0.000 1.023 76 T HN 0.131 8.171 8.240 -0.333 0.000 0.533 77 F N 5.625 125.463 119.950 -0.188 0.000 2.561 77 F HA 0.278 4.584 4.527 -0.369 0.000 0.321 77 F C -1.360 174.143 175.800 -0.495 0.000 1.065 77 F CA -2.123 55.646 58.000 -0.385 0.000 0.934 77 F CB 3.358 42.073 39.000 -0.476 0.000 1.215 77 F HN 0.883 8.889 8.300 -0.307 0.110 0.471 78 V N 0.690 120.329 119.914 -0.458 0.000 2.407 78 V HA 0.236 4.227 4.120 -0.428 -0.127 0.291 78 V C -1.682 173.948 176.094 -0.772 0.000 1.018 78 V CA -0.225 61.783 62.300 -0.487 0.000 0.842 78 V CB 1.653 33.340 31.823 -0.226 0.000 0.996 78 V HN 0.346 8.261 8.190 -0.459 0.000 0.426 79 F N 7.160 126.660 119.950 -0.749 0.000 2.469 79 F HA 0.453 4.708 4.527 -0.453 0.000 0.332 79 F C -1.280 173.980 175.800 -0.899 0.000 1.103 79 F CA -1.671 55.819 58.000 -0.850 0.000 0.979 79 F CB 3.657 42.066 39.000 -0.985 0.000 1.137 79 F HN -0.140 7.586 8.300 -0.958 0.000 0.463 80 R N 2.740 123.146 120.500 -0.157 0.000 2.637 80 R HA 0.381 4.721 4.340 0.001 0.000 0.291 80 R C -1.689 174.672 176.300 0.102 0.000 0.963 80 R CA -1.868 54.211 56.100 -0.035 0.000 0.901 80 R CB 3.418 33.631 30.300 -0.145 0.000 1.160 80 R HN -0.170 8.080 8.270 -0.033 0.000 0.457 81 V N -2.040 117.982 119.914 0.180 0.000 3.267 81 V HA 0.433 4.650 4.120 0.161 0.000 0.317 81 V C -0.674 175.487 176.094 0.112 0.000 1.131 81 V CA -2.683 59.720 62.300 0.172 0.000 1.031 81 V CB 2.369 34.326 31.823 0.223 0.000 1.159 81 V HN -0.005 8.306 8.190 0.203 0.000 0.454 82 E N -1.035 119.238 120.200 0.121 0.000 2.447 82 E HA 0.031 4.417 4.350 0.060 0.000 0.204 82 E C -0.221 176.424 176.600 0.075 0.000 0.977 82 E CA -0.220 56.233 56.400 0.087 0.000 0.950 82 E CB 1.327 31.089 29.700 0.103 0.000 0.975 82 E HN 0.319 8.771 8.360 0.152 0.000 0.496 83 K N -1.019 119.434 120.400 0.089 0.000 2.385 83 K HA 0.281 4.632 4.320 0.052 0.000 0.248 83 K C 0.283 176.921 176.600 0.063 0.000 0.955 83 K CA -1.298 55.029 56.287 0.066 0.000 0.816 83 K CB 2.524 35.061 32.500 0.061 0.000 1.250 83 K HN -0.599 7.720 8.250 0.115 0.000 0.434 84 E N 5.029 125.255 120.200 0.042 0.000 2.028 84 E HA -0.442 3.932 4.350 0.040 0.000 0.191 84 E C 1.285 177.898 176.600 0.023 0.000 0.988 84 E CA 3.502 59.921 56.400 0.033 0.000 0.799 84 E CB -0.640 29.073 29.700 0.021 0.000 0.755 84 E HN 0.712 9.093 8.360 0.035 0.000 0.447 85 E N -0.328 119.881 120.200 0.014 0.000 2.130 85 E HA -0.344 3.998 4.350 -0.012 0.000 0.196 85 E C 2.403 178.998 176.600 -0.008 0.000 0.998 85 E CA 2.983 59.381 56.400 -0.004 0.000 0.806 85 E CB -1.017 28.678 29.700 -0.009 0.000 0.738 85 E HN 0.437 8.807 8.360 0.017 0.000 0.459 86 E N 0.105 120.323 120.200 0.030 0.000 2.028 86 E HA -0.293 4.052 4.350 -0.009 0.000 0.191 86 E C 2.140 178.810 176.600 0.117 0.000 0.988 86 E CA 2.989 59.435 56.400 0.078 0.000 0.799 86 E CB -0.493 29.314 29.700 0.178 0.000 0.755 86 E HN 0.020 8.386 8.360 0.044 0.020 0.447 87 R N -0.799 119.745 120.500 0.074 0.000 2.112 87 R HA -0.392 3.868 4.340 -0.134 0.000 0.242 87 R C 2.039 178.254 176.300 -0.141 0.000 1.137 87 R CA 3.221 59.293 56.100 -0.047 0.000 0.944 87 R CB -0.383 29.930 30.300 0.020 0.000 0.857 87 R HN -0.530 7.790 8.270 0.082 0.000 0.435 88 N N -1.792 116.865 118.700 -0.070 0.000 2.142 88 N HA -0.267 4.418 4.740 -0.092 0.000 0.186 88 N C 2.092 177.546 175.510 -0.093 0.000 1.023 88 N CA 3.160 56.163 53.050 -0.078 0.000 0.852 88 N CB -0.610 37.850 38.487 -0.046 0.000 0.998 88 N HN -0.471 7.889 8.380 -0.033 0.000 0.424 89 D N 2.027 122.371 120.400 -0.094 0.000 2.088 89 D HA -0.260 4.303 4.640 -0.128 0.000 0.191 89 D C 1.864 178.056 176.300 -0.180 0.000 0.992 89 D CA 3.698 57.609 54.000 -0.148 0.000 0.831 89 D CB -0.350 40.330 40.800 -0.200 0.000 0.973 89 D HN -0.166 8.093 8.370 -0.070 0.069 0.447 90 W N -0.922 120.222 121.300 -0.261 0.000 2.289 90 W HA -0.491 4.012 4.660 -0.261 0.000 0.331 90 W C 2.413 178.726 176.519 -0.344 0.000 1.283 90 W CA 3.969 61.112 57.345 -0.336 0.000 1.252 90 W CB -0.138 29.022 29.460 -0.500 0.000 1.153 90 W HN 0.138 8.286 8.180 -0.054 0.000 0.467 91 I N -3.157 117.328 120.570 -0.142 0.000 2.091 91 I HA -0.786 3.316 4.170 -0.113 0.000 0.240 91 I C 2.066 178.134 176.117 -0.081 0.000 1.046 91 I CA 4.398 65.619 61.300 -0.132 0.000 1.306 91 I CB -0.531 37.385 38.000 -0.140 0.000 1.018 91 I HN -0.746 7.321 8.210 -0.238 0.000 0.404 92 S N -0.065 115.586 115.700 -0.081 0.000 2.359 92 S HA -0.395 4.047 4.470 -0.046 0.000 0.223 92 S C 2.397 176.961 174.600 -0.059 0.000 1.039 92 S CA 4.007 62.170 58.200 -0.062 0.000 1.042 92 S CB -0.251 62.910 63.200 -0.065 0.000 0.915 92 S HN -0.442 7.812 8.310 -0.093 0.000 0.439 93 I N 1.354 121.872 120.570 -0.088 0.000 2.145 93 I HA -0.523 3.636 4.170 -0.017 0.000 0.244 93 I C 2.468 178.548 176.117 -0.061 0.000 1.075 93 I CA 4.161 65.421 61.300 -0.065 0.000 1.332 93 I CB -0.242 37.677 38.000 -0.135 0.000 1.033 93 I HN 0.123 8.262 8.210 -0.118 0.000 0.410 94 L N -1.629 119.506 121.223 -0.147 0.000 2.005 94 L HA -0.493 3.683 4.340 -0.274 0.000 0.207 94 L C 2.401 179.247 176.870 -0.041 0.000 1.072 94 L CA 3.090 57.833 54.840 -0.162 0.000 0.744 94 L CB -0.605 41.367 42.059 -0.144 0.000 0.895 94 L HN -0.358 7.710 8.230 -0.134 0.081 0.433 95 L N -2.094 119.113 121.223 -0.028 0.000 2.081 95 L HA -0.553 3.789 4.340 0.002 0.000 0.212 95 L C 2.496 179.372 176.870 0.010 0.000 1.080 95 L CA 3.150 57.987 54.840 -0.005 0.000 0.754 95 L CB -0.733 41.321 42.059 -0.010 0.000 0.893 95 L HN 0.309 8.514 8.230 -0.042 0.000 0.433 96 N N -0.909 117.799 118.700 0.013 0.000 2.188 96 N HA -0.258 4.493 4.740 0.019 0.000 0.184 96 N C 1.880 177.424 175.510 0.056 0.000 1.018 96 N CA 3.042 56.109 53.050 0.028 0.000 0.858 96 N CB -0.099 38.404 38.487 0.025 0.000 0.989 96 N HN 0.333 8.698 8.380 -0.000 0.015 0.426 97 A N -1.234 121.643 122.820 0.094 0.000 2.167 97 A HA -0.030 4.361 4.320 0.119 0.000 0.214 97 A C 2.221 179.866 177.584 0.101 0.000 1.151 97 A CA 2.112 54.234 52.037 0.141 0.000 0.735 97 A CB -0.535 18.654 19.000 0.316 0.000 0.802 97 A HN -0.458 7.650 8.150 0.086 0.093 0.467 98 L N -1.856 119.406 121.223 0.065 0.000 2.162 98 L HA -0.265 4.111 4.340 0.059 0.000 0.205 98 L C 1.547 178.439 176.870 0.038 0.000 1.086 98 L CA 2.296 57.165 54.840 0.049 0.000 0.778 98 L CB 0.061 42.139 42.059 0.032 0.000 0.928 98 L HN -0.074 8.009 8.230 0.052 0.178 0.446 99 K N -0.898 119.521 120.400 0.031 0.000 2.148 99 K HA -0.268 4.202 4.320 0.020 -0.138 0.204 99 K C 1.872 178.487 176.600 0.025 0.000 1.050 99 K CA 2.911 59.212 56.287 0.023 0.000 0.942 99 K CB -0.573 31.937 32.500 0.018 0.000 0.724 99 K HN -0.285 7.985 8.250 0.032 0.000 0.446 100 S N -1.262 114.457 115.700 0.032 0.000 2.368 100 S HA -0.295 4.188 4.470 0.022 0.000 0.224 100 S C 1.657 176.274 174.600 0.029 0.000 1.029 100 S CA 2.620 60.837 58.200 0.029 0.000 0.988 100 S CB -0.025 63.195 63.200 0.034 0.000 0.838 100 S HN -0.527 7.787 8.310 0.039 0.019 0.462 101 Q N -1.685 118.137 119.800 0.037 0.000 2.245 101 Q HA -0.036 4.323 4.340 0.031 0.000 0.201 101 Q C 0.778 176.794 176.000 0.028 0.000 0.955 101 Q CA 1.280 57.103 55.803 0.035 0.000 0.870 101 Q CB 0.424 29.190 28.738 0.046 0.000 0.945 101 Q HN -0.704 7.593 8.270 0.045 0.000 0.461 102 S N 0.405 116.120 115.700 0.026 0.000 2.718 102 S HA 0.214 4.695 4.470 0.019 0.000 0.294 102 S C -1.830 172.780 174.600 0.017 0.000 1.157 102 S CA -1.101 57.111 58.200 0.020 0.000 1.121 102 S CB 0.402 63.614 63.200 0.020 0.000 1.015 102 S HN -0.461 7.741 8.310 0.028 0.125 0.479 103 L N 6.704 127.935 121.223 0.014 0.000 2.464 103 L HA -0.016 4.331 4.340 0.012 0.000 0.264 103 L C 0.899 177.775 176.870 0.010 0.000 1.199 103 L CA 0.585 55.431 54.840 0.011 0.000 0.818 103 L CB 0.559 42.623 42.059 0.010 0.000 1.102 103 L HN 0.269 8.507 8.230 0.014 0.000 0.473 104 T N -2.341 112.218 114.554 0.008 0.000 3.852 104 T HA -0.413 3.941 4.350 0.006 0.000 0.361 104 T C -0.705 173.999 174.700 0.007 0.000 0.759 104 T CA 1.081 63.185 62.100 0.007 0.000 1.899 104 T CB -1.051 67.820 68.868 0.006 0.000 1.822 104 T HN 0.141 8.385 8.240 0.008 0.000 0.778 105 S N -0.565 115.140 115.700 0.008 0.000 2.713 105 S HA 0.095 4.570 4.470 0.008 0.000 0.277 105 S C -0.573 174.031 174.600 0.007 0.000 1.168 105 S CA -0.708 57.498 58.200 0.009 0.000 0.994 105 S CB 1.457 64.664 63.200 0.012 0.000 1.054 105 S HN -0.357 7.951 8.310 0.009 0.007 0.555 106 Q N 2.418 122.223 119.800 0.007 0.000 2.242 106 Q HA -0.053 4.290 4.340 0.005 0.000 0.284 106 Q C -0.898 175.105 176.000 0.005 0.000 1.130 106 Q CA 1.119 56.926 55.803 0.006 0.000 0.940 106 Q CB -0.118 28.623 28.738 0.006 0.000 1.146 106 Q HN 0.279 8.554 8.270 0.008 0.000 0.388 107 S N 4.306 120.008 115.700 0.004 0.000 2.545 107 S HA 0.068 4.540 4.470 0.003 0.000 0.275 107 S C -0.272 174.329 174.600 0.002 0.000 1.299 107 S CA 0.278 58.480 58.200 0.003 0.000 1.048 107 S CB 0.944 64.145 63.200 0.002 0.000 0.938 107 S HN 0.212 8.524 8.310 0.004 0.000 0.496 108 Q N 5.428 125.229 119.800 0.001 0.000 2.274 108 Q HA -0.070 4.271 4.340 0.002 0.000 0.198 108 Q C -1.641 174.358 176.000 -0.002 0.000 0.955 108 Q CA 0.923 56.726 55.803 0.000 0.000 0.859 108 Q CB 0.382 29.119 28.738 -0.002 0.000 0.956 108 Q HN 0.558 8.829 8.270 0.001 0.000 0.516 109 A N -0.940 121.878 122.820 -0.003 0.000 2.530 109 A HA 0.095 4.413 4.320 -0.003 0.000 0.297 109 A C -1.448 176.133 177.584 -0.005 0.000 1.059 109 A CA -0.451 51.584 52.037 -0.004 0.000 0.782 109 A CB 0.924 19.920 19.000 -0.006 0.000 1.301 109 A HN -0.286 7.862 8.150 -0.004 0.000 0.394 110 S N 1.958 117.655 115.700 -0.004 0.000 2.541 110 S HA 0.163 4.630 4.470 -0.005 0.000 0.283 110 S C -0.478 174.119 174.600 -0.006 0.000 1.196 110 S CA 0.457 58.654 58.200 -0.005 0.000 1.062 110 S CB 0.812 64.010 63.200 -0.003 0.000 1.009 110 S HN 0.211 8.519 8.310 -0.003 0.000 0.502 111 G N 2.594 111.390 108.800 -0.007 0.000 4.138 111 G HA2 0.292 4.248 3.960 -0.007 0.000 0.335 111 G HA3 0.292 4.246 3.960 -0.009 0.000 0.335 111 G C -2.394 172.502 174.900 -0.007 0.000 1.517 111 G CA -0.685 44.410 45.100 -0.007 0.000 0.960 111 G HN 0.279 8.565 8.290 -0.007 0.000 0.493 112 P HA 0.120 4.537 4.420 -0.006 0.000 0.266 112 P C -1.008 176.289 177.300 -0.006 0.000 1.419 112 P CA -0.484 62.613 63.100 -0.005 0.000 1.112 112 P CB -0.331 31.367 31.700 -0.004 0.000 1.438 113 S N 3.796 119.492 115.700 -0.007 0.000 2.603 113 S HA 0.195 4.662 4.470 -0.006 0.000 0.274 113 S C -1.048 173.547 174.600 -0.007 0.000 1.168 113 S CA 0.162 58.358 58.200 -0.007 0.000 0.963 113 S CB 1.388 64.584 63.200 -0.007 0.000 1.078 113 S HN -0.171 8.135 8.310 -0.007 0.000 0.477 114 S N 6.437 122.133 115.700 -0.007 0.000 2.530 114 S HA 0.224 4.689 4.470 -0.008 0.000 0.322 114 S C 0.608 175.203 174.600 -0.007 0.000 1.085 114 S CA -0.314 57.882 58.200 -0.007 0.000 1.096 114 S CB 0.164 63.360 63.200 -0.006 0.000 0.988 114 S HN 0.101 8.407 8.310 -0.006 0.000 0.466 115 G N 0.000 108.795 108.800 -0.008 0.000 5.446 115 G HA2 0.000 nan 3.960 nan 0.000 0.244 115 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 115 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 115 G HN 0.000 8.285 8.290 -0.009 0.000 0.925