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 1wfu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMEP HKVVPLSKPH PPVVGKVTHH SIELYWDLEQ KEKRQGPQEQ DATA SEQUENCE WLRFSIEEED PKMHSYGVIY TGYATRHVVE GLEPRTLYKF RLKVTSPSGE DATA SEQUENCE YEYSPVVSVA TTRESGPSSG 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 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 2 S N 2.906 118.604 115.700 -0.004 0.000 2.514 2 S HA 0.186 4.654 4.470 -0.004 0.000 0.179 2 S C -1.001 173.596 174.600 -0.005 0.000 1.409 2 S CA 0.215 58.412 58.200 -0.004 0.000 1.138 2 S CB 0.183 63.380 63.200 -0.004 0.000 1.217 2 S HN 0.040 8.347 8.310 -0.004 0.000 0.493 3 S N 1.875 117.572 115.700 -0.005 0.000 2.532 3 S HA 0.259 4.724 4.470 -0.007 0.000 0.299 3 S C -0.870 173.725 174.600 -0.009 0.000 1.105 3 S CA 0.247 58.443 58.200 -0.007 0.000 1.018 3 S CB 1.519 64.716 63.200 -0.006 0.000 1.021 3 S HN -0.090 8.217 8.310 -0.004 0.000 0.483 4 G N 3.439 112.233 108.800 -0.010 0.000 3.247 4 G HA2 -0.083 3.868 3.960 -0.016 0.000 0.243 4 G HA3 -0.083 3.870 3.960 -0.012 0.000 0.243 4 G C -1.334 173.558 174.900 -0.013 0.000 3.838 4 G CA 0.139 45.232 45.100 -0.013 0.000 0.438 4 G HN 0.052 8.336 8.290 -0.009 0.000 0.304 5 S N 2.230 117.922 115.700 -0.014 0.000 2.547 5 S HA 0.352 4.814 4.470 -0.014 0.000 0.281 5 S C -0.818 173.772 174.600 -0.017 0.000 1.118 5 S CA -0.515 57.676 58.200 -0.014 0.000 0.947 5 S CB 1.647 64.840 63.200 -0.011 0.000 1.053 5 S HN -0.197 8.104 8.310 -0.015 0.000 0.482 6 S N 3.940 119.629 115.700 -0.018 0.000 2.603 6 S HA 0.206 4.664 4.470 -0.020 0.000 0.274 6 S C -0.084 174.503 174.600 -0.021 0.000 1.168 6 S CA 0.098 58.285 58.200 -0.021 0.000 0.963 6 S CB 1.368 64.552 63.200 -0.027 0.000 1.078 6 S HN 0.110 8.410 8.310 -0.017 0.000 0.477 7 G N 3.002 111.790 108.800 -0.020 0.000 4.294 7 G HA2 0.187 4.136 3.960 -0.019 0.000 0.301 7 G HA3 0.187 4.138 3.960 -0.015 0.000 0.301 7 G C -1.715 173.171 174.900 -0.024 0.000 1.321 7 G CA 0.000 45.089 45.100 -0.019 0.000 1.190 7 G HN 0.334 8.612 8.290 -0.019 0.000 0.600 8 M N 0.592 120.172 119.600 -0.034 0.000 2.326 8 M HA 0.335 4.789 4.480 -0.043 0.000 0.292 8 M C -1.755 174.508 176.300 -0.062 0.000 1.081 8 M CA 0.119 55.391 55.300 -0.047 0.000 0.919 8 M CB 2.102 34.672 32.600 -0.050 0.000 1.634 8 M HN -0.520 7.682 8.290 -0.034 0.068 0.451 9 E N 5.684 125.839 120.200 -0.075 0.000 2.266 9 E HA 0.448 4.750 4.350 -0.079 0.000 0.268 9 E C -2.362 174.150 176.600 -0.146 0.000 0.879 9 E CA -3.002 53.348 56.400 -0.084 0.000 0.762 9 E CB 0.328 29.998 29.700 -0.051 0.000 1.199 9 E HN 0.133 8.450 8.360 -0.072 0.000 0.422 10 P HA 0.035 4.209 4.420 -0.411 0.000 0.271 10 P C -0.816 176.399 177.300 -0.142 0.000 1.226 10 P CA -0.238 62.725 63.100 -0.229 0.000 0.765 10 P CB 0.625 32.248 31.700 -0.129 0.000 0.835 11 H N 0.452 119.516 119.070 -0.010 0.000 2.722 11 H HA 0.044 4.596 4.556 -0.007 0.000 0.328 11 H C -0.163 175.161 175.328 -0.007 0.000 1.067 11 H CA -0.764 55.280 56.048 -0.007 0.000 1.447 11 H CB 0.346 30.106 29.762 -0.004 0.000 1.469 11 H HN 0.121 7.775 8.280 -1.044 0.000 0.544 12 K N 1.272 121.755 120.400 0.139 0.000 3.415 12 K HA -0.340 4.011 4.320 0.052 0.000 0.271 12 K C -2.057 174.590 176.600 0.077 0.000 0.876 12 K CA 0.630 56.964 56.287 0.078 0.000 0.670 12 K CB -1.941 30.590 32.500 0.051 0.000 1.510 12 K HN 0.457 8.776 8.250 0.115 0.000 0.455 13 V N -3.344 116.607 119.914 0.061 0.000 3.023 13 V HA 0.053 4.193 4.120 0.033 0.000 0.294 13 V C -1.855 174.241 176.094 0.004 0.000 1.324 13 V CA -0.458 61.866 62.300 0.039 0.000 0.979 13 V CB 3.154 35.015 31.823 0.063 0.000 1.093 13 V HN -0.600 7.620 8.190 0.050 -0.000 0.434 14 V N 6.493 126.405 119.914 -0.004 0.000 2.483 14 V HA 0.449 4.553 4.120 -0.026 0.000 0.297 14 V C -1.970 174.107 176.094 -0.029 0.000 1.027 14 V CA -4.107 58.182 62.300 -0.018 0.000 0.855 14 V CB 2.162 33.979 31.823 -0.009 0.000 0.995 14 V HN 0.337 8.528 8.190 0.002 0.000 0.424 15 P HA 0.142 4.516 4.420 -0.077 0.000 0.273 15 P C -1.649 175.623 177.300 -0.047 0.000 1.250 15 P CA -0.369 62.689 63.100 -0.070 0.000 0.793 15 P CB 0.630 32.267 31.700 -0.104 0.000 1.011 16 L N -3.383 117.811 121.223 -0.049 0.000 2.439 16 L HA 0.231 4.562 4.340 -0.014 0.000 0.261 16 L C -0.041 176.820 176.870 -0.015 0.000 1.153 16 L CA -0.497 54.328 54.840 -0.024 0.000 0.808 16 L CB 0.663 42.711 42.059 -0.020 0.000 1.126 16 L HN -0.263 7.924 8.230 -0.071 0.000 0.460 17 S N 0.935 116.639 115.700 0.006 0.000 2.580 17 S HA -0.122 4.358 4.470 0.017 0.000 0.266 17 S C -0.271 174.347 174.600 0.030 0.000 1.354 17 S CA 0.327 58.542 58.200 0.024 0.000 1.008 17 S CB 0.759 63.988 63.200 0.049 0.000 0.898 17 S HN 0.028 8.343 8.310 0.009 0.000 0.555 18 K N 2.152 122.582 120.400 0.049 0.000 2.298 18 K HA 0.104 4.448 4.320 0.040 0.000 0.280 18 K C -1.587 175.067 176.600 0.089 0.000 1.032 18 K CA -1.794 54.529 56.287 0.059 0.000 0.958 18 K CB 0.088 32.626 32.500 0.063 0.000 0.978 18 K HN 0.224 8.504 8.250 0.051 0.000 0.472 19 P HA 0.052 4.354 4.420 -0.196 0.000 0.272 19 P C -1.213 176.124 177.300 0.061 0.000 1.223 19 P CA -0.488 62.573 63.100 -0.065 0.000 0.784 19 P CB 0.875 32.501 31.700 -0.122 0.000 0.923 20 H N 0.747 119.798 119.070 -0.031 0.000 2.505 20 H HA 0.201 4.749 4.556 -0.012 0.000 0.355 20 H C -1.954 173.351 175.328 -0.039 0.000 1.179 20 H CA -2.628 53.407 56.048 -0.022 0.000 1.343 20 H CB 0.382 30.140 29.762 -0.007 0.000 1.501 20 H HN 0.095 8.020 8.280 -0.593 0.000 0.569 21 P HA 0.016 4.449 4.420 0.022 0.000 0.271 21 P C -1.806 175.520 177.300 0.043 0.000 1.216 21 P CA -1.591 61.539 63.100 0.050 0.000 0.776 21 P CB -0.434 31.296 31.700 0.051 0.000 0.881 22 P HA -0.065 4.416 4.420 0.102 0.000 0.271 22 P C -1.024 176.226 177.300 -0.083 0.000 1.216 22 P CA -0.645 62.492 63.100 0.063 0.000 0.776 22 P CB 0.513 32.341 31.700 0.213 0.000 0.881 23 V N 3.280 122.983 119.914 -0.352 0.000 2.785 23 V HA 0.072 4.045 4.120 -0.246 0.000 0.300 23 V C -0.343 175.390 176.094 -0.603 0.000 1.062 23 V CA -0.600 61.379 62.300 -0.536 0.000 1.029 23 V CB 1.380 32.730 31.823 -0.789 0.000 1.024 23 V HN -0.084 7.852 8.190 -0.423 0.000 0.477 24 V N 4.122 123.878 119.914 -0.265 0.000 2.294 24 V HA 0.220 4.456 4.120 -0.104 -0.178 0.272 24 V C 0.588 176.721 176.094 0.066 0.000 1.027 24 V CA 0.014 62.264 62.300 -0.085 0.000 0.823 24 V CB 0.354 32.179 31.823 0.004 0.000 1.030 24 V HN 0.028 8.118 8.190 -0.166 0.000 0.457 25 G N 7.938 116.881 108.800 0.238 0.000 2.658 25 G HA2 0.022 4.171 3.960 0.315 0.000 0.217 25 G HA3 0.022 4.333 3.960 0.364 -0.133 0.217 25 G C -1.293 173.672 174.900 0.108 0.000 1.319 25 G CA 0.402 45.682 45.100 0.299 0.000 0.885 25 G HN 0.200 8.619 8.290 0.216 0.000 0.553 26 K N 2.300 122.735 120.400 0.059 0.000 2.234 26 K HA 0.119 4.446 4.320 0.011 0.000 0.282 26 K C -1.304 175.283 176.600 -0.020 0.000 1.039 26 K CA -0.083 56.207 56.287 0.005 0.000 0.928 26 K CB 0.836 33.323 32.500 -0.022 0.000 1.039 26 K HN -0.289 8.256 8.250 0.073 -0.251 0.470 27 V N 6.086 125.986 119.914 -0.023 0.000 2.349 27 V HA 0.196 4.283 4.120 -0.055 0.000 0.284 27 V C -0.634 175.415 176.094 -0.075 0.000 1.014 27 V CA -1.442 60.835 62.300 -0.038 0.000 0.826 27 V CB 0.265 32.091 31.823 0.004 0.000 1.009 27 V HN 0.299 8.483 8.190 -0.009 0.000 0.431 28 T N 1.895 116.337 114.554 -0.187 0.000 2.888 28 T HA 0.541 4.794 4.350 -0.162 0.000 0.284 28 T C 1.078 175.597 174.700 -0.302 0.000 1.017 28 T CA -2.292 59.600 62.100 -0.345 0.000 1.022 28 T CB 2.677 71.021 68.868 -0.874 0.000 1.013 28 T HN -0.007 8.110 8.240 -0.205 0.000 0.465 29 H N 1.210 120.186 119.070 -0.156 0.000 2.563 29 H HA -0.166 4.463 4.556 -0.005 -0.076 0.272 29 H C -1.674 173.678 175.328 0.040 0.000 1.005 29 H CA 1.842 57.887 56.048 -0.005 0.000 1.171 29 H CB -0.474 29.337 29.762 0.082 0.000 1.351 29 H HN 0.365 8.689 8.280 0.073 0.000 0.602 30 H N -10.564 108.246 119.070 -0.432 0.000 3.360 30 H HA 0.490 5.063 4.556 -0.218 -0.148 0.262 30 H C -1.306 173.899 175.328 -0.205 0.000 1.149 30 H CA -1.427 54.420 56.048 -0.336 0.000 1.181 30 H CB 0.997 30.492 29.762 -0.446 0.000 1.564 30 H HN -0.219 7.320 8.280 -1.054 0.109 0.565 31 S N -1.743 113.692 115.700 -0.442 0.000 2.636 31 S HA 0.419 4.863 4.470 -0.256 -0.128 0.268 31 S C -2.296 172.132 174.600 -0.287 0.000 1.159 31 S CA -0.538 57.474 58.200 -0.313 0.000 0.815 31 S CB 2.288 65.338 63.200 -0.249 0.000 1.130 31 S HN -0.684 7.124 8.310 -0.616 0.132 0.471 32 I N 0.568 120.992 120.570 -0.243 0.000 2.548 32 I HA 0.195 4.281 4.170 -0.139 0.000 0.287 32 I C -2.496 173.506 176.117 -0.192 0.000 1.103 32 I CA -0.367 60.831 61.300 -0.169 0.000 1.049 32 I CB 4.178 42.134 38.000 -0.073 0.000 1.232 32 I HN -0.073 7.974 8.210 -0.271 0.000 0.429 33 E N 7.561 127.685 120.200 -0.127 0.000 2.331 33 E HA 0.176 4.422 4.350 -0.172 0.000 0.272 33 E C -1.890 174.671 176.600 -0.065 0.000 1.036 33 E CA -0.526 55.810 56.400 -0.107 0.000 0.864 33 E CB 2.134 31.808 29.700 -0.044 0.000 1.035 33 E HN 0.393 8.695 8.360 -0.096 0.000 0.408 34 L N 2.764 123.940 121.223 -0.079 0.000 2.445 34 L HA 0.860 5.340 4.340 -0.099 -0.200 0.262 34 L C -1.866 174.960 176.870 -0.074 0.000 0.974 34 L CA -1.526 53.282 54.840 -0.054 0.000 0.822 34 L CB 4.747 46.831 42.059 0.040 0.000 1.339 34 L HN 0.546 8.700 8.230 -0.128 0.000 0.409 35 Y N -3.176 117.055 120.300 -0.116 0.000 2.330 35 Y HA 0.650 4.971 4.550 -0.657 -0.164 0.324 35 Y C -1.932 173.880 175.900 -0.146 0.000 1.093 35 Y CA -1.731 56.181 58.100 -0.314 0.000 1.103 35 Y CB 1.784 40.099 38.460 -0.243 0.000 1.183 35 Y HN 0.631 8.620 8.280 -0.485 0.000 0.433 36 W N 1.088 122.344 121.300 -0.073 0.000 2.410 36 W HA 0.416 4.989 4.660 -0.145 0.000 0.400 36 W C -1.258 175.167 176.519 -0.155 0.000 0.777 36 W CA -2.300 54.943 57.345 -0.169 0.000 2.632 36 W CB -0.239 29.035 29.460 -0.309 0.000 1.504 36 W HN 0.862 8.271 8.180 -1.115 0.102 0.757 37 D N 0.144 120.511 120.400 -0.055 0.000 2.400 37 D HA -0.025 4.715 4.640 -0.106 -0.163 0.243 37 D C -0.648 175.667 176.300 0.024 0.000 1.184 37 D CA 0.346 54.309 54.000 -0.062 0.000 0.853 37 D CB -0.337 40.407 40.800 -0.093 0.000 0.944 37 D HN 0.163 8.490 8.370 0.048 0.072 0.501 38 L N -5.592 115.676 121.223 0.074 0.000 2.808 38 L HA 0.172 4.560 4.340 0.080 0.000 0.246 38 L C 0.140 177.071 176.870 0.102 0.000 1.153 38 L CA -0.833 54.069 54.840 0.103 0.000 0.956 38 L CB -1.857 40.294 42.059 0.154 0.000 1.270 38 L HN -0.107 8.041 8.230 0.088 0.134 0.528 39 E N -0.753 119.452 120.200 0.009 0.000 2.279 39 E HA 0.105 4.416 4.350 -0.065 0.000 0.199 39 E C 0.914 177.507 176.600 -0.011 0.000 0.893 39 E CA 1.485 57.829 56.400 -0.094 0.000 0.978 39 E CB 0.546 30.064 29.700 -0.303 0.000 0.964 39 E HN -0.687 7.607 8.360 0.002 0.067 0.486 40 Q N -1.071 118.749 119.800 0.034 0.000 2.259 40 Q HA -0.098 4.261 4.340 0.032 0.000 0.228 40 Q C 0.061 176.043 176.000 -0.031 0.000 0.909 40 Q CA -0.692 55.136 55.803 0.042 0.000 0.948 40 Q CB -1.477 27.352 28.738 0.152 0.000 1.041 40 Q HN 0.185 8.471 8.270 0.026 0.000 0.445 41 K N -0.777 119.616 120.400 -0.012 0.000 2.001 41 K HA -0.340 3.960 4.320 -0.032 0.000 0.214 41 K C 0.645 177.221 176.600 -0.039 0.000 1.050 41 K CA 1.923 58.198 56.287 -0.021 0.000 0.934 41 K CB -0.240 32.264 32.500 0.008 0.000 0.718 41 K HN -0.248 7.876 8.250 0.009 0.131 0.443 42 E N -0.628 119.555 120.200 -0.027 0.000 2.892 42 E HA -0.273 4.067 4.350 -0.017 0.000 0.273 42 E C -0.129 176.435 176.600 -0.061 0.000 0.921 42 E CA 0.590 56.972 56.400 -0.031 0.000 0.968 42 E CB 0.347 30.034 29.700 -0.021 0.000 0.941 42 E HN -0.022 8.332 8.360 -0.010 0.000 0.492 43 K N 2.393 122.769 120.400 -0.040 0.000 2.544 43 K HA -0.256 4.036 4.320 -0.047 0.000 0.274 43 K C 1.199 177.757 176.600 -0.071 0.000 0.962 43 K CA 1.395 57.658 56.287 -0.040 0.000 0.946 43 K CB 0.108 32.606 32.500 -0.003 0.000 0.905 43 K HN 0.139 8.376 8.250 -0.022 0.000 0.521 44 R N -0.872 119.594 120.500 -0.058 0.000 3.907 44 R HA -0.123 4.057 4.340 -0.268 0.000 0.241 44 R C -0.450 175.931 176.300 0.135 0.000 1.784 44 R CA -0.331 55.739 56.100 -0.049 0.000 1.509 44 R CB -1.337 29.025 30.300 0.104 0.000 1.275 44 R HN 0.474 8.733 8.270 -0.019 0.000 0.642 45 Q N 1.759 121.600 119.800 0.069 0.000 2.687 45 Q HA -0.348 4.043 4.340 0.085 0.000 0.341 45 Q C 0.282 176.370 176.000 0.147 0.000 1.074 45 Q CA 1.596 57.453 55.803 0.090 0.000 1.115 45 Q CB -0.675 28.095 28.738 0.053 0.000 0.996 45 Q HN -0.347 7.813 8.270 0.016 0.120 0.397 46 G N 3.947 112.834 108.800 0.145 0.000 2.710 46 G HA2 -0.177 3.843 3.960 0.099 0.000 0.668 46 G HA3 -0.177 3.869 3.960 0.143 0.000 0.668 46 G C -2.869 172.143 174.900 0.187 0.000 1.320 46 G CA -0.804 44.383 45.100 0.144 0.000 0.860 46 G HN -0.088 8.274 8.290 0.120 0.000 0.538 47 P HA 0.135 4.559 4.420 0.006 0.000 0.273 47 P C -0.046 177.181 177.300 -0.122 0.000 1.250 47 P CA -1.246 61.858 63.100 0.007 0.000 0.793 47 P CB 0.779 32.458 31.700 -0.035 0.000 1.011 48 Q N 1.043 120.560 119.800 -0.471 0.000 2.234 48 Q HA -0.348 2.332 4.340 -2.766 0.000 0.206 48 Q C 1.671 177.226 176.000 -0.740 0.000 0.980 48 Q CA 3.455 58.480 55.803 -1.295 0.000 0.869 48 Q CB -0.647 27.437 28.738 -1.090 0.000 0.912 48 Q HN 0.581 8.644 8.270 -0.344 0.000 0.436 49 E N -2.708 117.309 120.200 -0.305 0.000 2.265 49 E HA -0.240 4.039 4.350 -0.119 0.000 0.196 49 E C 0.746 177.381 176.600 0.059 0.000 0.996 49 E CA 1.772 58.109 56.400 -0.105 0.000 0.832 49 E CB -0.626 29.026 29.700 -0.079 0.000 0.756 49 E HN 0.130 8.298 8.360 -0.269 0.030 0.491 50 Q N -2.759 117.112 119.800 0.119 0.000 2.225 50 Q HA 0.043 4.479 4.340 0.161 0.000 0.222 50 Q C -0.184 176.082 176.000 0.443 0.000 0.887 50 Q CA -0.720 55.224 55.803 0.235 0.000 0.958 50 Q CB -0.565 28.295 28.738 0.202 0.000 1.058 50 Q HN -0.260 7.857 8.270 0.042 0.178 0.459 51 W N -1.711 119.645 121.300 0.094 0.000 2.497 51 W HA 0.079 4.726 4.660 -0.022 0.000 0.359 51 W C -0.819 175.569 176.519 -0.218 0.000 1.131 51 W CA -0.931 56.424 57.345 0.017 0.000 1.280 51 W CB 0.999 30.561 29.460 0.170 0.000 1.319 51 W HN -0.713 7.624 8.180 0.453 0.115 0.626 52 L N -1.151 119.894 121.223 -0.297 0.000 2.399 52 L HA 0.113 4.208 4.340 -0.407 0.000 0.265 52 L C -0.050 176.012 176.870 -1.347 0.000 1.089 52 L CA -0.652 53.806 54.840 -0.636 0.000 0.802 52 L CB 1.426 43.159 42.059 -0.543 0.000 1.180 52 L HN 0.078 8.154 8.230 -0.256 0.000 0.454 53 R N -0.448 119.420 120.500 -1.053 0.000 2.428 53 R HA 0.142 3.631 4.340 -1.419 0.000 0.294 53 R C -1.528 174.350 176.300 -0.703 0.000 1.000 53 R CA -0.551 54.987 56.100 -0.936 0.000 0.960 53 R CB 1.942 32.051 30.300 -0.318 0.000 1.076 53 R HN -0.368 7.514 8.270 -0.648 0.000 0.475 54 F N 5.338 125.225 119.950 -0.105 0.000 2.445 54 F HA 0.836 5.454 4.527 -0.226 -0.227 0.348 54 F C -0.756 175.008 175.800 -0.060 0.000 1.125 54 F CA -2.795 55.147 58.000 -0.098 0.000 0.983 54 F CB 1.782 40.834 39.000 0.087 0.000 1.198 54 F HN 0.847 9.070 8.300 -0.129 0.000 0.436 55 S N 4.283 119.982 115.700 -0.001 0.000 2.478 55 S HA 0.480 5.087 4.470 0.036 -0.115 0.312 55 S C -1.351 173.187 174.600 -0.104 0.000 1.094 55 S CA -0.624 57.554 58.200 -0.036 0.000 1.081 55 S CB 2.083 65.238 63.200 -0.076 0.000 1.007 55 S HN 0.572 8.842 8.310 -0.066 0.000 0.475 56 I N 5.452 125.992 120.570 -0.051 0.000 2.412 56 I HA 0.712 5.022 4.170 -0.111 -0.206 0.296 56 I C -0.298 175.864 176.117 0.075 0.000 0.987 56 I CA -2.421 58.842 61.300 -0.062 0.000 1.180 56 I CB 0.993 38.914 38.000 -0.132 0.000 1.340 56 I HN 0.531 8.659 8.210 0.038 0.105 0.455 57 E N 4.594 124.900 120.200 0.175 0.000 2.393 57 E HA 0.564 5.291 4.350 0.235 -0.237 0.265 57 E C -1.787 175.079 176.600 0.444 0.000 0.941 57 E CA -2.057 54.511 56.400 0.280 0.000 0.801 57 E CB 4.747 34.618 29.700 0.285 0.000 1.313 57 E HN 0.114 8.577 8.360 0.171 0.000 0.435 58 E N -1.892 118.562 120.200 0.423 0.000 2.308 58 E HA 0.577 5.352 4.350 0.397 -0.187 0.275 58 E C -1.559 175.077 176.600 0.060 0.000 0.890 58 E CA -2.040 54.580 56.400 0.367 0.000 0.754 58 E CB 4.159 34.155 29.700 0.494 0.000 1.207 58 E HN 0.173 8.711 8.360 0.348 0.031 0.426 59 E N 3.332 123.366 120.200 -0.277 0.000 2.313 59 E HA 0.075 4.130 4.350 -0.826 -0.201 0.272 59 E C -0.732 175.690 176.600 -0.296 0.000 1.038 59 E CA -0.509 55.493 56.400 -0.663 0.000 0.863 59 E CB 1.581 30.677 29.700 -1.006 0.000 1.060 59 E HN -0.169 8.073 8.360 -0.196 0.000 0.402 60 D N 4.761 125.013 120.400 -0.247 0.000 2.256 60 D HA 0.424 5.002 4.640 -0.103 0.000 0.240 60 D C -0.904 175.332 176.300 -0.107 0.000 1.062 60 D CA -2.631 51.291 54.000 -0.131 0.000 0.832 60 D CB 1.338 42.084 40.800 -0.090 0.000 1.135 60 D HN 0.227 8.308 8.370 -0.308 0.104 0.484 61 P HA -0.074 4.304 4.420 -0.070 0.000 0.226 61 P C -0.583 176.719 177.300 0.003 0.000 1.153 61 P CA 1.611 64.672 63.100 -0.065 0.000 0.777 61 P CB 0.388 32.028 31.700 -0.100 0.000 0.794 62 K N -4.133 116.276 120.400 0.016 0.000 2.287 62 K HA -0.067 4.299 4.320 0.077 0.000 0.199 62 K C -0.071 176.606 176.600 0.129 0.000 1.061 62 K CA 0.559 56.885 56.287 0.064 0.000 0.976 62 K CB -0.443 32.072 32.500 0.024 0.000 0.898 62 K HN 0.008 8.201 8.250 -0.016 0.048 0.492 63 M N -2.346 117.241 119.600 -0.021 0.000 2.428 63 M HA 0.024 4.300 4.480 -0.340 0.000 0.239 63 M C -1.009 174.888 176.300 -0.672 0.000 1.121 63 M CA -0.287 54.837 55.300 -0.293 0.000 1.019 63 M CB 0.082 32.563 32.600 -0.199 0.000 1.485 63 M HN -0.576 7.692 8.290 -0.037 0.000 0.484 64 H N -7.137 111.891 119.070 -0.069 0.000 2.635 64 H HA -0.359 4.232 4.556 -0.125 -0.110 0.314 64 H C -1.018 174.263 175.328 -0.079 0.000 1.071 64 H CA 0.482 56.479 56.048 -0.085 0.000 1.144 64 H CB -3.046 26.688 29.762 -0.047 0.000 1.405 64 H HN -0.380 7.829 8.280 0.087 0.123 0.398 65 S N -3.594 111.989 115.700 -0.195 0.000 2.634 65 S HA 0.222 4.693 4.470 0.002 0.000 0.296 65 S C -1.694 172.821 174.600 -0.141 0.000 1.104 65 S CA -1.552 56.583 58.200 -0.108 0.000 0.920 65 S CB 2.281 65.415 63.200 -0.109 0.000 1.111 65 S HN -0.694 7.452 8.310 -0.211 0.037 0.493 66 Y N -0.024 120.275 120.300 -0.001 0.000 2.403 66 Y HA 0.598 5.295 4.550 0.047 -0.119 0.323 66 Y C 0.422 176.348 175.900 0.043 0.000 1.226 66 Y CA -0.745 57.376 58.100 0.034 0.000 1.235 66 Y CB 2.617 41.101 38.460 0.041 0.000 1.248 66 Y HN 0.089 8.548 8.280 0.298 0.000 0.489 67 G N 0.605 109.546 108.800 0.235 0.000 2.711 67 G HA2 0.240 4.283 3.960 0.138 0.000 0.288 67 G HA3 0.240 4.275 3.960 0.125 0.000 0.288 67 G C -1.876 173.129 174.900 0.174 0.000 1.451 67 G CA -0.201 44.996 45.100 0.162 0.000 1.186 67 G HN 0.070 8.521 8.290 0.286 0.010 0.560 68 V N 6.485 126.478 119.914 0.132 0.000 2.442 68 V HA -0.266 4.100 4.120 0.127 -0.169 0.272 68 V C 0.700 176.857 176.094 0.104 0.000 0.989 68 V CA 1.593 63.957 62.300 0.107 0.000 1.123 68 V CB -0.665 31.191 31.823 0.054 0.000 1.008 68 V HN 0.526 8.783 8.190 0.112 0.000 0.469 69 I N 5.387 126.043 120.570 0.142 0.000 2.617 69 I HA -0.037 4.224 4.170 0.153 0.000 0.256 69 I C -0.132 176.077 176.117 0.152 0.000 1.167 69 I CA 1.134 62.532 61.300 0.165 0.000 1.469 69 I CB 0.736 38.876 38.000 0.234 0.000 1.098 69 I HN 0.100 8.410 8.210 0.166 0.000 0.436 70 Y N -0.029 120.208 120.300 -0.104 0.000 2.534 70 Y HA 0.341 4.847 4.550 -0.072 0.000 0.345 70 Y C -2.261 173.590 175.900 -0.081 0.000 1.031 70 Y CA -1.149 56.846 58.100 -0.174 0.000 1.022 70 Y CB 3.753 41.838 38.460 -0.624 0.000 1.292 70 Y HN -0.344 7.984 8.280 0.081 0.000 0.459 71 T N 6.917 121.048 114.554 -0.705 0.000 3.335 71 T HA 0.248 4.513 4.350 -0.142 0.000 0.321 71 T C -1.865 172.565 174.700 -0.450 0.000 0.960 71 T CA -0.833 61.044 62.100 -0.371 0.000 1.034 71 T CB 0.301 69.056 68.868 -0.188 0.000 1.040 71 T HN 0.029 7.500 8.240 -1.282 0.000 0.454 72 G N 6.006 114.759 108.800 -0.079 0.000 2.435 72 G HA2 0.172 4.213 3.960 0.134 0.000 0.296 72 G HA3 0.172 4.190 3.960 0.097 0.000 0.296 72 G C -2.718 172.508 174.900 0.543 0.000 1.240 72 G CA 0.901 46.104 45.100 0.172 0.000 0.872 72 G HN 0.127 8.480 8.290 0.104 0.000 0.480 73 Y N 0.114 120.573 120.300 0.265 0.000 2.444 73 Y HA 0.378 5.050 4.550 0.202 0.000 0.249 73 Y C 0.642 176.853 175.900 0.518 0.000 1.134 73 Y CA -2.077 56.212 58.100 0.313 0.000 1.261 73 Y CB 0.680 39.297 38.460 0.261 0.000 1.143 73 Y HN 0.363 8.965 8.280 0.537 0.000 0.523 74 A N 0.288 123.495 122.820 0.645 0.000 2.492 74 A HA -0.014 4.517 4.320 0.352 0.000 0.236 74 A C -0.010 177.788 177.584 0.357 0.000 1.078 74 A CA 0.565 52.862 52.037 0.433 0.000 0.773 74 A CB 0.798 19.992 19.000 0.323 0.000 1.023 74 A HN -0.219 8.275 8.150 0.652 0.047 0.504 75 T N -6.465 108.014 114.554 -0.125 0.000 3.022 75 T HA -0.057 3.732 4.350 -0.934 0.000 0.250 75 T C -0.613 173.084 174.700 -1.671 0.000 1.060 75 T CA 1.079 62.670 62.100 -0.849 0.000 1.013 75 T CB 0.585 69.176 68.868 -0.461 0.000 0.982 75 T HN 0.128 8.318 8.240 -0.083 0.000 0.508 76 R N 1.204 121.141 120.500 -0.939 0.000 2.787 76 R HA 0.520 4.446 4.340 -0.907 -0.130 0.271 76 R C -2.050 173.877 176.300 -0.621 0.000 0.993 76 R CA -0.757 54.884 56.100 -0.765 0.000 0.993 76 R CB 2.597 32.686 30.300 -0.351 0.000 1.155 76 R HN -0.666 7.288 8.270 -0.527 0.000 0.486 77 H N 1.712 120.471 119.070 -0.519 0.000 3.121 77 H HA 0.135 4.410 4.556 -0.468 0.000 0.337 77 H C -2.530 172.651 175.328 -0.245 0.000 1.198 77 H CA -0.081 55.732 56.048 -0.392 0.000 1.274 77 H CB 4.105 33.718 29.762 -0.249 0.000 1.954 77 H HN 0.686 8.678 8.280 -0.317 0.097 0.531 78 V N 5.900 125.318 119.914 -0.826 0.000 2.380 78 V HA 0.430 4.463 4.120 -0.527 -0.228 0.286 78 V C -1.214 174.432 176.094 -0.747 0.000 1.015 78 V CA -1.088 60.835 62.300 -0.629 0.000 0.834 78 V CB 2.893 34.525 31.823 -0.318 0.000 1.009 78 V HN 0.283 8.003 8.190 -0.784 0.000 0.428 79 V N 9.603 129.092 119.914 -0.709 0.000 2.420 79 V HA -0.249 3.619 4.120 -0.420 0.000 0.274 79 V C -0.639 175.289 176.094 -0.276 0.000 1.003 79 V CA 1.115 63.133 62.300 -0.471 0.000 1.092 79 V CB -0.192 31.352 31.823 -0.464 0.000 1.002 79 V HN 0.262 8.049 8.190 -0.671 0.000 0.473 80 E N 9.483 129.583 120.200 -0.168 0.000 2.349 80 E HA -0.068 4.217 4.350 -0.108 0.000 0.265 80 E C 0.515 177.080 176.600 -0.058 0.000 1.064 80 E CA -0.188 56.157 56.400 -0.093 0.000 0.886 80 E CB 0.999 30.676 29.700 -0.038 0.000 1.036 80 E HN -0.001 8.276 8.360 -0.139 0.000 0.413 81 G N 1.731 110.510 108.800 -0.035 0.000 2.636 81 G HA2 -0.430 3.538 3.960 0.014 0.000 0.261 81 G HA3 -0.430 3.541 3.960 0.018 0.000 0.261 81 G C -1.657 173.228 174.900 -0.025 0.000 1.018 81 G CA 0.232 45.330 45.100 -0.003 0.000 1.308 81 G HN 0.380 8.655 8.290 -0.026 0.000 0.514 82 L N 0.098 121.297 121.223 -0.040 0.000 2.322 82 L HA 0.329 4.672 4.340 0.004 0.000 0.252 82 L C -0.464 176.461 176.870 0.091 0.000 1.055 82 L CA -1.918 52.889 54.840 -0.055 0.000 0.849 82 L CB 3.910 45.788 42.059 -0.301 0.000 1.446 82 L HN -0.606 7.613 8.230 -0.019 0.000 0.416 83 E N -0.030 120.298 120.200 0.213 0.000 2.244 83 E HA 0.529 4.985 4.350 0.176 0.000 0.266 83 E C -2.553 174.176 176.600 0.215 0.000 0.914 83 E CA -3.355 53.169 56.400 0.207 0.000 0.794 83 E CB 1.582 31.400 29.700 0.197 0.000 1.210 83 E HN -0.321 8.250 8.360 0.352 0.000 0.414 84 P HA 0.037 4.749 4.420 0.229 -0.155 0.271 84 P C -0.437 176.943 177.300 0.133 0.000 1.216 84 P CA 0.020 63.238 63.100 0.196 0.000 0.771 84 P CB 0.713 32.518 31.700 0.174 0.000 0.864 85 R N -2.650 117.921 120.500 0.118 0.000 3.531 85 R HA -0.409 3.976 4.340 0.076 0.000 0.280 85 R C -1.239 175.109 176.300 0.081 0.000 1.130 85 R CA 1.230 57.380 56.100 0.082 0.000 0.757 85 R CB -2.669 27.663 30.300 0.053 0.000 1.218 85 R HN 0.118 8.467 8.270 0.131 0.000 0.454 86 T N 0.261 114.895 114.554 0.134 0.000 2.841 86 T HA 0.188 4.544 4.350 0.011 0.000 0.283 86 T C -1.692 173.081 174.700 0.121 0.000 1.000 86 T CA -0.544 61.617 62.100 0.101 0.000 0.977 86 T CB 2.608 71.584 68.868 0.180 0.000 0.979 86 T HN -0.692 7.645 8.240 0.179 0.010 0.446 87 L N 5.679 126.855 121.223 -0.079 0.000 2.375 87 L HA 0.302 4.874 4.340 0.081 -0.184 0.271 87 L C -1.221 175.460 176.870 -0.316 0.000 1.107 87 L CA -0.445 54.352 54.840 -0.072 0.000 0.806 87 L CB 1.738 43.738 42.059 -0.099 0.000 1.146 87 L HN 0.307 8.452 8.230 -0.142 0.000 0.447 88 Y N 2.511 122.705 120.300 -0.177 0.000 2.433 88 Y HA 0.151 4.504 4.550 -0.328 0.000 0.337 88 Y C -1.123 174.310 175.900 -0.779 0.000 1.026 88 Y CA -0.849 57.001 58.100 -0.417 0.000 1.037 88 Y CB 4.117 42.403 38.460 -0.290 0.000 1.245 88 Y HN 0.727 8.938 8.280 0.064 0.108 0.443 89 K N 2.330 122.325 120.400 -0.676 0.000 2.159 89 K HA 0.369 4.622 4.320 -0.423 -0.187 0.266 89 K C -1.421 174.777 176.600 -0.671 0.000 0.975 89 K CA -0.639 55.325 56.287 -0.538 0.000 0.865 89 K CB 2.169 34.540 32.500 -0.214 0.000 1.087 89 K HN 0.381 8.321 8.250 -0.518 0.000 0.446 90 F N 0.936 120.986 119.950 0.166 0.000 2.569 90 F HA 0.739 5.612 4.527 0.210 -0.220 0.312 90 F C -0.904 174.978 175.800 0.137 0.000 1.109 90 F CA -2.148 55.954 58.000 0.171 0.000 0.919 90 F CB 4.275 43.366 39.000 0.152 0.000 1.211 90 F HN -0.193 8.071 8.300 -0.059 0.000 0.446 91 R N 1.282 121.973 120.500 0.318 0.000 2.494 91 R HA 0.403 4.826 4.340 0.138 0.000 0.305 91 R C -2.015 174.310 176.300 0.043 0.000 0.959 91 R CA -1.515 54.686 56.100 0.168 0.000 0.864 91 R CB 2.376 32.766 30.300 0.148 0.000 1.159 91 R HN 0.478 8.976 8.270 0.380 0.000 0.446 92 L N 4.595 125.773 121.223 -0.076 0.000 2.265 92 L HA 0.326 4.438 4.340 -0.379 0.000 0.288 92 L C -1.977 174.729 176.870 -0.273 0.000 1.058 92 L CA -0.820 53.841 54.840 -0.298 0.000 0.809 92 L CB 2.019 43.802 42.059 -0.461 0.000 1.179 92 L HN 0.776 8.987 8.230 -0.031 0.000 0.429 93 K N 6.834 127.031 120.400 -0.338 0.000 2.207 93 K HA 0.463 4.563 4.320 -0.563 -0.118 0.255 93 K C -1.959 174.491 176.600 -0.252 0.000 0.941 93 K CA -1.920 54.082 56.287 -0.475 0.000 0.825 93 K CB 3.552 35.628 32.500 -0.707 0.000 1.119 93 K HN 0.704 8.759 8.250 -0.324 0.000 0.430 94 V N 0.819 120.608 119.914 -0.208 0.000 2.925 94 V HA 1.203 5.556 4.120 -0.060 -0.269 0.311 94 V C -1.818 174.229 176.094 -0.078 0.000 1.104 94 V CA -2.843 59.415 62.300 -0.070 0.000 0.954 94 V CB 3.774 35.635 31.823 0.064 0.000 1.022 94 V HN 0.043 8.057 8.190 -0.293 0.000 0.427 95 T N 6.963 121.450 114.554 -0.113 0.000 2.949 95 T HA 0.390 4.932 4.350 0.080 -0.145 0.300 95 T C -0.469 174.191 174.700 -0.067 0.000 0.988 95 T CA -0.565 61.519 62.100 -0.027 0.000 0.993 95 T CB 2.022 70.871 68.868 -0.031 0.000 0.984 95 T HN -0.144 7.966 8.240 -0.217 0.000 0.442 96 S N 7.493 123.182 115.700 -0.018 0.000 2.569 96 S HA -0.055 4.383 4.470 -0.053 0.000 0.274 96 S C 0.083 174.676 174.600 -0.012 0.000 1.353 96 S CA -0.202 57.983 58.200 -0.025 0.000 1.023 96 S CB 0.301 63.498 63.200 -0.004 0.000 0.876 96 S HN 0.382 8.608 8.310 0.016 0.094 0.540 97 P HA 0.002 4.440 4.420 0.030 0.000 0.239 97 P C -0.754 176.565 177.300 0.031 0.000 1.184 97 P CA 1.132 64.248 63.100 0.025 0.000 0.760 97 P CB 0.218 31.945 31.700 0.045 0.000 0.884 98 S N -2.826 112.890 115.700 0.027 0.000 2.527 98 S HA 0.075 4.563 4.470 0.030 0.000 0.227 98 S C 0.388 175.012 174.600 0.040 0.000 1.059 98 S CA 0.483 58.701 58.200 0.030 0.000 0.919 98 S CB 1.256 64.470 63.200 0.024 0.000 0.805 98 S HN 0.016 8.226 8.310 0.021 0.113 0.500 99 G N -0.090 108.741 108.800 0.052 0.000 3.505 99 G HA2 -0.164 3.850 3.960 0.090 0.000 0.210 99 G HA3 -0.164 3.844 3.960 0.080 0.000 0.210 99 G C -1.382 173.603 174.900 0.141 0.000 1.047 99 G CA -0.276 44.877 45.100 0.088 0.000 0.884 99 G HN -0.783 7.533 8.290 0.044 0.000 0.434 100 E N -0.393 119.845 120.200 0.064 0.000 2.436 100 E HA -0.072 4.226 4.350 -0.086 0.000 0.262 100 E C -1.433 175.214 176.600 0.077 0.000 1.063 100 E CA 1.059 57.455 56.400 -0.006 0.000 0.944 100 E CB 0.552 30.223 29.700 -0.049 0.000 0.950 100 E HN -0.040 8.342 8.360 0.038 0.000 0.444 101 Y N -4.285 116.002 120.300 -0.023 0.000 2.558 101 Y HA 0.699 5.321 4.550 -0.081 -0.120 0.333 101 Y C -1.790 174.093 175.900 -0.028 0.000 1.125 101 Y CA -1.720 56.346 58.100 -0.055 0.000 1.039 101 Y CB 3.352 41.768 38.460 -0.073 0.000 1.331 101 Y HN -0.010 7.979 8.280 -0.484 0.000 0.456 102 E N -0.564 119.675 120.200 0.065 0.000 2.440 102 E HA 0.405 4.833 4.350 0.129 0.000 0.263 102 E C -2.279 174.314 176.600 -0.011 0.000 0.938 102 E CA -2.760 53.681 56.400 0.070 0.000 0.831 102 E CB 5.049 34.762 29.700 0.022 0.000 1.456 102 E HN 0.509 8.889 8.360 0.034 0.000 0.427 103 Y N -2.721 117.592 120.300 0.021 0.000 2.524 103 Y HA 0.393 5.046 4.550 -0.013 -0.111 0.347 103 Y C -0.497 175.389 175.900 -0.023 0.000 1.005 103 Y CA -1.075 57.020 58.100 -0.008 0.000 1.025 103 Y CB 4.161 42.607 38.460 -0.023 0.000 1.275 103 Y HN 0.072 8.480 8.280 0.213 0.000 0.460 104 S N 2.494 118.248 115.700 0.089 0.000 2.646 104 S HA 0.420 5.060 4.470 0.055 -0.137 0.276 104 S C -1.618 173.024 174.600 0.071 0.000 1.222 104 S CA -2.073 56.156 58.200 0.048 0.000 1.014 104 S CB 1.733 64.918 63.200 -0.025 0.000 0.991 104 S HN 0.693 8.941 8.310 0.054 0.095 0.533 105 P HA 0.013 4.460 4.420 0.045 0.000 0.271 105 P C -0.952 176.384 177.300 0.060 0.000 1.233 105 P CA -0.350 62.780 63.100 0.051 0.000 0.764 105 P CB 0.188 31.913 31.700 0.042 0.000 0.825 106 V N 1.661 121.617 119.914 0.069 0.000 2.832 106 V HA -0.340 3.997 4.120 0.127 -0.141 0.299 106 V C 0.468 176.605 176.094 0.072 0.000 1.201 106 V CA 1.764 64.121 62.300 0.095 0.000 1.325 106 V CB 0.046 31.938 31.823 0.114 0.000 0.871 106 V HN 0.241 8.465 8.190 0.057 0.000 0.509 107 V N 3.976 123.939 119.914 0.083 0.000 2.325 107 V HA 0.382 4.532 4.120 0.050 0.000 0.280 107 V C -1.285 174.825 176.094 0.028 0.000 1.016 107 V CA -1.882 60.460 62.300 0.070 0.000 0.818 107 V CB 0.374 32.263 31.823 0.109 0.000 1.019 107 V HN -0.010 8.248 8.190 0.113 0.000 0.434 108 S N 7.030 122.726 115.700 -0.006 0.000 2.489 108 S HA 0.427 5.048 4.470 -0.129 -0.228 0.277 108 S C 0.188 174.789 174.600 0.002 0.000 1.230 108 S CA -0.788 57.382 58.200 -0.050 0.000 1.053 108 S CB 0.713 63.882 63.200 -0.052 0.000 0.955 108 S HN 0.235 8.549 8.310 0.007 0.000 0.488 109 V N -1.404 118.524 119.914 0.023 0.000 2.760 109 V HA 0.406 4.562 4.120 0.060 0.000 0.309 109 V C -1.671 174.493 176.094 0.117 0.000 1.077 109 V CA -1.610 60.741 62.300 0.084 0.000 0.910 109 V CB 3.936 35.843 31.823 0.141 0.000 1.008 109 V HN 0.500 8.567 8.190 -0.026 0.107 0.424 110 A N 4.925 127.801 122.820 0.094 0.000 2.276 110 A HA 0.681 5.313 4.320 0.158 -0.218 0.316 110 A C 0.266 177.916 177.584 0.111 0.000 1.229 110 A CA -1.400 50.703 52.037 0.110 0.000 0.851 110 A CB 1.378 20.416 19.000 0.064 0.000 1.165 110 A HN 0.171 8.363 8.150 0.070 0.000 0.513 111 T N 2.364 117.003 114.554 0.142 0.000 2.652 111 T HA -0.057 4.329 4.350 0.060 0.000 0.319 111 T C 0.447 175.200 174.700 0.089 0.000 1.029 111 T CA -0.268 61.888 62.100 0.094 0.000 0.990 111 T CB 1.183 70.105 68.868 0.089 0.000 1.098 111 T HN 0.181 8.546 8.240 0.209 0.000 0.520 112 T N -2.395 112.212 114.554 0.089 0.000 2.881 112 T HA 0.212 4.604 4.350 0.070 0.000 0.278 112 T C -0.377 174.398 174.700 0.125 0.000 0.982 112 T CA -1.503 60.653 62.100 0.094 0.000 0.989 112 T CB 2.031 70.951 68.868 0.087 0.000 1.058 112 T HN 0.178 8.461 8.240 0.072 0.000 0.529 113 R N 0.514 121.052 120.500 0.062 0.000 2.582 113 R HA -0.006 4.356 4.340 0.036 0.000 0.271 113 R C 0.118 176.343 176.300 -0.126 0.000 1.078 113 R CA -0.413 55.691 56.100 0.008 0.000 1.127 113 R CB 0.382 30.676 30.300 -0.010 0.000 1.038 113 R HN 0.100 8.398 8.270 0.046 0.000 0.500 114 E N 2.916 122.955 120.200 -0.268 0.000 2.498 114 E HA -0.222 2.998 4.350 -1.884 0.000 0.252 114 E C -0.744 175.605 176.600 -0.418 0.000 1.025 114 E CA 1.303 57.276 56.400 -0.712 0.000 0.938 114 E CB 0.049 29.529 29.700 -0.365 0.000 0.947 114 E HN 0.370 8.654 8.360 -0.126 0.000 0.478 115 S N 2.666 118.109 115.700 -0.428 0.000 2.527 115 S HA 0.074 4.479 4.470 -0.108 0.000 0.225 115 S C -0.764 173.787 174.600 -0.082 0.000 1.046 115 S CA 0.412 58.528 58.200 -0.139 0.000 0.929 115 S CB 0.769 63.952 63.200 -0.028 0.000 0.851 115 S HN 0.426 8.293 8.310 -0.738 0.000 0.565 116 G N -0.126 108.655 108.800 -0.031 0.000 2.349 116 G HA2 0.185 4.140 3.960 -0.008 0.000 0.294 116 G HA3 0.185 4.150 3.960 0.008 0.000 0.294 116 G C -3.209 171.727 174.900 0.060 0.000 1.380 116 G CA -0.453 44.654 45.100 0.010 0.000 0.811 116 G HN -0.330 7.965 8.290 0.009 0.000 0.519 117 P HA 0.239 4.663 4.420 0.006 0.000 0.274 117 P C -0.969 176.335 177.300 0.008 0.000 1.260 117 P CA -0.681 62.427 63.100 0.013 0.000 0.793 117 P CB 0.985 32.686 31.700 0.002 0.000 1.048 118 S N -2.327 113.362 115.700 -0.017 0.000 2.452 118 S HA -0.025 4.448 4.470 0.005 0.000 0.225 118 S C 0.543 175.139 174.600 -0.007 0.000 1.057 118 S CA 0.593 58.785 58.200 -0.013 0.000 0.949 118 S CB 0.209 63.387 63.200 -0.036 0.000 0.836 118 S HN 0.090 8.379 8.310 -0.035 0.000 0.518 119 S N 2.757 118.449 115.700 -0.013 0.000 2.510 119 S HA 0.075 4.541 4.470 -0.006 0.000 0.279 119 S C -0.390 174.208 174.600 -0.004 0.000 1.284 119 S CA 0.219 58.414 58.200 -0.008 0.000 1.059 119 S CB 0.166 63.359 63.200 -0.011 0.000 0.901 119 S HN -0.238 8.060 8.310 -0.020 0.000 0.491 120 G N 0.000 108.799 108.800 -0.001 0.000 5.446 120 G HA2 0.000 nan 3.960 nan 0.000 0.244 120 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 120 G CA 0.000 45.100 45.100 0.000 0.000 0.502 120 G HN 0.000 8.289 8.290 -0.001 0.000 0.925