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 1v87_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEPE QVIRKYTEEL KVAPEEDCII CMEKLAVASG YSDMTDSKAL DATA SEQUENCE GPMVVGRLTK CSHAFHLLCL LAMYCNGNKD GSLQCPSCKT IYGEKTGTQP DATA SEQUENCE WGKMEVFRSG PSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.008 115.710 115.700 0.002 0.000 2.537 2 S HA 0.823 5.294 4.470 0.001 0.000 0.271 2 S C -1.250 173.351 174.600 0.003 0.000 1.148 2 S CA -0.378 57.823 58.200 0.002 0.000 0.868 2 S CB 2.050 65.252 63.200 0.002 0.000 1.115 2 S HN 0.441 8.752 8.310 0.002 0.000 0.461 3 S N 1.542 117.244 115.700 0.003 0.000 2.638 3 S HA 0.225 4.698 4.470 0.006 0.000 0.274 3 S C -1.483 173.119 174.600 0.004 0.000 1.157 3 S CA 0.368 58.570 58.200 0.004 0.000 0.826 3 S CB 0.836 64.038 63.200 0.003 0.000 1.139 3 S HN 0.111 8.422 8.310 0.001 0.000 0.474 4 G N 2.768 111.572 108.800 0.007 0.000 2.354 4 G HA2 -0.160 3.808 3.960 0.012 0.000 0.278 4 G HA3 -0.160 3.804 3.960 0.006 0.000 0.278 4 G C 0.500 175.405 174.900 0.009 0.000 0.953 4 G CA 0.257 45.362 45.100 0.009 0.000 1.346 4 G HN 0.166 8.461 8.290 0.008 0.000 0.467 5 S N -0.205 115.503 115.700 0.013 0.000 2.393 5 S HA -0.341 4.135 4.470 0.011 0.000 0.235 5 S C 1.016 175.624 174.600 0.015 0.000 1.061 5 S CA 2.354 60.563 58.200 0.014 0.000 1.129 5 S CB 0.225 63.436 63.200 0.019 0.000 1.011 5 S HN 0.124 8.443 8.310 0.014 0.000 0.436 6 S N 0.423 116.135 115.700 0.021 0.000 2.356 6 S HA 0.041 4.523 4.470 0.021 0.000 0.219 6 S C 1.067 175.671 174.600 0.005 0.000 1.036 6 S CA 0.893 59.106 58.200 0.022 0.000 0.965 6 S CB 0.853 64.079 63.200 0.044 0.000 0.864 6 S HN 0.105 8.430 8.310 0.025 0.000 0.471 7 G N 1.140 109.943 108.800 0.006 0.000 2.731 7 G HA2 -0.157 3.799 3.960 -0.005 0.000 0.218 7 G HA3 -0.157 3.791 3.960 -0.020 0.000 0.218 7 G C -1.494 173.402 174.900 -0.007 0.000 1.349 7 G CA -0.478 44.618 45.100 -0.007 0.000 1.225 7 G HN -0.220 8.080 8.290 0.016 0.000 0.526 8 E N 1.069 121.251 120.200 -0.030 0.000 2.367 8 E HA 0.513 4.858 4.350 -0.008 0.000 0.273 8 E C -1.902 174.644 176.600 -0.090 0.000 0.903 8 E CA -2.856 53.522 56.400 -0.037 0.000 0.764 8 E CB 2.151 31.828 29.700 -0.039 0.000 1.252 8 E HN -0.042 8.290 8.360 -0.046 0.000 0.446 9 P HA -0.039 4.112 4.420 -0.448 0.000 0.221 9 P C 0.557 177.673 177.300 -0.307 0.000 1.150 9 P CA 1.981 64.889 63.100 -0.319 0.000 0.800 9 P CB 0.462 32.005 31.700 -0.262 0.000 0.787 10 E N -2.543 117.554 120.200 -0.172 0.000 2.118 10 E HA -0.384 3.880 4.350 -0.143 0.000 0.195 10 E C 2.247 178.756 176.600 -0.152 0.000 0.992 10 E CA 3.911 60.228 56.400 -0.138 0.000 0.804 10 E CB -1.230 28.421 29.700 -0.081 0.000 0.741 10 E HN 0.582 8.842 8.360 -0.121 0.027 0.458 11 Q N -0.963 118.745 119.800 -0.153 0.000 2.049 11 Q HA -0.225 4.034 4.340 -0.134 0.000 0.198 11 Q C 2.398 178.257 176.000 -0.236 0.000 0.971 11 Q CA 2.813 58.521 55.803 -0.159 0.000 0.833 11 Q CB 0.135 28.796 28.738 -0.128 0.000 0.896 11 Q HN -0.657 7.517 8.270 -0.140 0.012 0.434 12 V N 0.427 120.170 119.914 -0.286 0.000 2.317 12 V HA -0.578 3.246 4.120 -0.494 0.000 0.251 12 V C 1.842 177.674 176.094 -0.436 0.000 1.065 12 V CA 3.947 66.001 62.300 -0.409 0.000 1.049 12 V CB -0.484 31.132 31.823 -0.345 0.000 0.651 12 V HN -0.840 7.200 8.190 -0.251 0.000 0.450 13 I N -1.733 118.656 120.570 -0.301 0.000 2.091 13 I HA -0.499 3.582 4.170 -0.148 0.000 0.239 13 I C 2.300 178.318 176.117 -0.164 0.000 1.061 13 I CA 2.760 63.941 61.300 -0.197 0.000 1.317 13 I CB -1.613 36.288 38.000 -0.164 0.000 1.031 13 I HN -0.521 7.497 8.210 -0.311 0.006 0.401 14 R N -1.428 118.979 120.500 -0.156 0.000 2.091 14 R HA -0.283 4.194 4.340 -0.072 -0.180 0.238 14 R C 2.301 178.518 176.300 -0.138 0.000 1.136 14 R CA 2.025 58.058 56.100 -0.112 0.000 0.959 14 R CB -0.507 29.737 30.300 -0.094 0.000 0.856 14 R HN -0.761 7.412 8.270 -0.162 0.000 0.437 15 K N -2.663 117.586 120.400 -0.253 0.000 2.173 15 K HA -0.322 3.887 4.320 -0.185 0.000 0.207 15 K C 1.305 177.769 176.600 -0.226 0.000 1.046 15 K CA 2.835 58.933 56.287 -0.315 0.000 0.929 15 K CB 0.038 32.212 32.500 -0.544 0.000 0.720 15 K HN 0.020 8.100 8.250 -0.284 0.000 0.453 16 Y N -7.410 112.855 120.300 -0.059 0.000 2.503 16 Y HA 0.061 4.658 4.550 0.078 0.000 0.277 16 Y C -0.262 175.594 175.900 -0.073 0.000 1.102 16 Y CA -0.570 57.494 58.100 -0.060 0.000 1.261 16 Y CB 1.561 39.843 38.460 -0.297 0.000 1.096 16 Y HN -0.737 7.225 8.280 -0.311 0.131 0.546 17 T N -3.318 111.257 114.554 0.036 0.000 2.779 17 T HA 0.253 4.751 4.350 0.059 -0.112 0.280 17 T C -1.383 173.329 174.700 0.019 0.000 0.987 17 T CA -1.468 60.648 62.100 0.027 0.000 0.966 17 T CB 1.886 70.755 68.868 0.001 0.000 0.933 17 T HN 0.042 8.066 8.240 -0.018 0.206 0.442 18 E N 5.395 125.617 120.200 0.037 0.000 2.115 18 E HA 0.296 4.651 4.350 0.009 0.000 0.282 18 E C -0.906 175.703 176.600 0.016 0.000 0.987 18 E CA -1.996 54.417 56.400 0.022 0.000 0.797 18 E CB 2.374 32.093 29.700 0.031 0.000 1.086 18 E HN 0.523 8.822 8.360 0.057 0.096 0.397 19 E N 7.407 127.610 120.200 0.005 0.000 2.452 19 E HA -0.277 4.199 4.350 0.003 -0.124 0.261 19 E C -0.800 175.802 176.600 0.003 0.000 0.987 19 E CA 0.892 57.294 56.400 0.002 0.000 0.926 19 E CB 0.475 30.174 29.700 -0.002 0.000 0.934 19 E HN 0.386 8.745 8.360 -0.001 0.000 0.452 20 L N 5.217 126.440 121.223 -0.000 0.000 2.322 20 L HA 0.252 4.593 4.340 0.002 0.000 0.279 20 L C 0.871 177.739 176.870 -0.004 0.000 1.036 20 L CA -1.278 53.561 54.840 -0.002 0.000 0.807 20 L CB 0.943 42.998 42.059 -0.007 0.000 1.226 20 L HN -0.002 8.226 8.230 -0.004 0.000 0.433 21 K N 1.740 122.138 120.400 -0.002 0.000 2.144 21 K HA -0.284 4.035 4.320 -0.001 0.000 0.209 21 K C 0.143 176.741 176.600 -0.004 0.000 1.047 21 K CA 2.205 58.490 56.287 -0.002 0.000 0.927 21 K CB -0.113 32.386 32.500 -0.002 0.000 0.716 21 K HN 0.248 8.497 8.250 -0.001 0.000 0.454 22 V N -1.600 118.310 119.914 -0.008 0.000 2.817 22 V HA 0.047 4.162 4.120 -0.007 0.000 0.303 22 V C -1.912 174.170 176.094 -0.020 0.000 1.151 22 V CA -1.391 60.903 62.300 -0.010 0.000 0.929 22 V CB 2.403 34.221 31.823 -0.008 0.000 1.030 22 V HN -0.734 7.427 8.190 -0.008 0.023 0.427 23 A N 8.334 131.138 122.820 -0.026 0.000 2.591 23 A HA -0.059 4.223 4.320 -0.064 0.000 0.244 23 A C -1.378 176.177 177.584 -0.049 0.000 1.031 23 A CA -0.337 51.670 52.037 -0.050 0.000 0.767 23 A CB -0.864 18.102 19.000 -0.055 0.000 0.942 23 A HN 0.104 8.243 8.150 -0.018 0.000 0.514 24 P HA -0.015 4.382 4.420 -0.039 0.000 0.296 24 P C -0.992 176.271 177.300 -0.062 0.000 1.295 24 P CA -0.930 62.138 63.100 -0.054 0.000 0.754 24 P CB 0.849 32.514 31.700 -0.058 0.000 1.311 25 E N -2.876 117.289 120.200 -0.058 0.000 2.349 25 E HA 0.113 4.432 4.350 -0.052 0.000 0.201 25 E C -0.454 176.099 176.600 -0.079 0.000 1.087 25 E CA -0.682 55.684 56.400 -0.057 0.000 1.128 25 E CB -0.509 29.167 29.700 -0.041 0.000 1.188 25 E HN 0.049 8.378 8.360 -0.052 0.000 0.445 26 E N 0.118 120.250 120.200 -0.113 0.000 2.280 26 E HA 0.162 4.427 4.350 -0.142 0.000 0.261 26 E C -1.735 174.764 176.600 -0.168 0.000 1.088 26 E CA -0.743 55.561 56.400 -0.160 0.000 0.915 26 E CB 1.887 31.455 29.700 -0.219 0.000 1.141 26 E HN -0.285 7.906 8.360 -0.115 0.100 0.433 27 D N 0.727 121.011 120.400 -0.193 0.000 2.492 27 D HA 0.114 4.692 4.640 -0.103 0.000 0.248 27 D C -1.326 174.848 176.300 -0.211 0.000 1.101 27 D CA -0.622 53.291 54.000 -0.144 0.000 0.840 27 D CB 1.595 42.345 40.800 -0.083 0.000 1.209 27 D HN 0.024 8.261 8.370 -0.221 0.000 0.524 28 C N 4.830 124.051 119.300 -0.132 0.000 2.624 28 C HA 0.072 4.266 4.460 -0.444 0.000 0.397 28 C C 1.345 176.378 174.990 0.073 0.000 1.331 28 C CA 0.003 58.970 59.018 -0.085 0.000 1.716 28 C CB -0.830 27.070 27.740 0.267 0.000 2.452 28 C HN 0.051 8.259 8.230 -0.036 0.000 0.586 29 I N 5.291 125.943 120.570 0.138 0.000 2.617 29 I HA 0.045 4.283 4.170 0.115 0.000 0.256 29 I C 0.369 176.632 176.117 0.243 0.000 1.167 29 I CA 2.130 63.544 61.300 0.190 0.000 1.469 29 I CB 0.018 38.148 38.000 0.216 0.000 1.098 29 I HN 0.427 8.699 8.210 0.103 0.000 0.436 30 I N -0.416 120.371 120.570 0.361 0.000 2.208 30 I HA -0.492 3.830 4.170 0.253 0.000 0.245 30 I C 0.843 177.144 176.117 0.307 0.000 1.097 30 I CA 3.527 65.017 61.300 0.316 0.000 1.363 30 I CB -0.046 38.148 38.000 0.323 0.000 1.051 30 I HN -0.273 8.228 8.210 0.528 0.026 0.413 31 C N -6.300 113.158 119.300 0.263 0.000 3.183 31 C HA 0.355 4.891 4.460 0.127 0.000 0.285 31 C C -0.020 175.020 174.990 0.083 0.000 1.313 31 C CA -2.184 56.927 59.018 0.155 0.000 1.711 31 C CB 0.964 28.775 27.740 0.118 0.000 2.135 31 C HN -0.621 7.776 8.230 0.278 0.000 0.651 32 M N -0.721 118.942 119.600 0.104 0.000 2.302 32 M HA -0.365 4.241 4.480 0.065 -0.086 0.200 32 M C -1.507 174.821 176.300 0.046 0.000 0.366 32 M CA 0.800 56.138 55.300 0.064 0.000 0.440 32 M CB -3.324 29.302 32.600 0.044 0.000 1.475 32 M HN -0.219 7.985 8.290 0.146 0.174 0.905 33 E N -1.968 118.273 120.200 0.068 0.000 2.312 33 E HA 0.211 4.582 4.350 0.035 0.000 0.267 33 E C -1.622 175.040 176.600 0.103 0.000 0.894 33 E CA -1.764 54.671 56.400 0.059 0.000 0.773 33 E CB 3.526 33.239 29.700 0.022 0.000 1.241 33 E HN -0.671 7.743 8.360 0.104 0.008 0.432 34 K N 2.125 122.567 120.400 0.070 0.000 2.379 34 K HA -0.129 4.208 4.320 0.030 0.000 0.284 34 K C 1.757 178.430 176.600 0.121 0.000 1.044 34 K CA 0.360 56.682 56.287 0.059 0.000 0.974 34 K CB -0.345 32.170 32.500 0.027 0.000 0.962 34 K HN 0.528 8.805 8.250 0.046 0.000 0.474 35 L N 5.454 126.712 121.223 0.058 0.000 2.103 35 L HA -0.415 3.926 4.340 0.003 0.000 0.215 35 L C 2.152 179.077 176.870 0.091 0.000 1.080 35 L CA 3.450 58.283 54.840 -0.012 0.000 0.764 35 L CB -0.655 41.271 42.059 -0.221 0.000 0.890 35 L HN 0.174 8.395 8.230 -0.015 0.000 0.435 36 A N -4.171 118.675 122.820 0.044 0.000 1.917 36 A HA -0.244 4.090 4.320 0.024 0.000 0.219 36 A C 0.420 178.043 177.584 0.066 0.000 1.182 36 A CA 1.756 53.816 52.037 0.039 0.000 0.633 36 A CB -0.172 18.839 19.000 0.018 0.000 0.819 36 A HN 0.078 8.219 8.150 0.019 0.021 0.448 37 V N -5.079 114.886 119.914 0.085 0.000 3.170 37 V HA 0.078 4.225 4.120 0.046 0.000 0.309 37 V C -0.525 175.621 176.094 0.087 0.000 1.071 37 V CA -1.527 60.812 62.300 0.066 0.000 1.063 37 V CB 1.204 33.049 31.823 0.037 0.000 1.123 37 V HN -0.301 7.821 8.190 0.091 0.122 0.464 38 A N 0.543 123.382 122.820 0.031 0.000 2.387 38 A HA -0.099 4.247 4.320 0.042 0.000 0.251 38 A C -0.674 176.833 177.584 -0.127 0.000 1.113 38 A CA 0.230 52.266 52.037 -0.001 0.000 0.794 38 A CB 0.246 19.243 19.000 -0.006 0.000 1.069 38 A HN 0.049 8.210 8.150 0.020 0.000 0.506 39 S N -0.700 114.888 115.700 -0.188 0.000 2.584 39 S HA -0.140 3.867 4.470 -0.773 0.000 0.273 39 S C 1.418 175.934 174.600 -0.140 0.000 1.311 39 S CA -0.006 57.983 58.200 -0.353 0.000 1.034 39 S CB 1.530 64.610 63.200 -0.200 0.000 0.939 39 S HN -0.319 7.944 8.310 -0.078 0.000 0.513 40 G N 3.856 112.592 108.800 -0.107 0.000 2.403 40 G HA2 -0.123 3.846 3.960 -0.095 0.000 0.216 40 G HA3 -0.123 3.771 3.960 -0.110 0.000 0.216 40 G C 1.737 176.581 174.900 -0.093 0.000 1.154 40 G CA 1.939 46.985 45.100 -0.090 0.000 0.784 40 G HN 0.890 9.095 8.290 -0.143 0.000 0.538 41 Y N 0.676 120.944 120.300 -0.054 0.000 2.571 41 Y HA -0.247 4.294 4.550 -0.015 0.000 0.294 41 Y C 1.461 177.348 175.900 -0.022 0.000 1.141 41 Y CA 1.721 59.807 58.100 -0.023 0.000 1.308 41 Y CB -0.414 38.043 38.460 -0.005 0.000 1.002 41 Y HN -0.779 7.703 8.280 0.337 0.000 0.551 42 S N -0.407 115.350 115.700 0.095 0.000 2.409 42 S HA -0.485 4.022 4.470 0.062 0.000 0.237 42 S C 0.949 175.572 174.600 0.037 0.000 1.060 42 S CA 3.161 61.391 58.200 0.050 0.000 1.052 42 S CB -0.542 62.666 63.200 0.013 0.000 0.871 42 S HN 0.242 8.423 8.310 0.074 0.172 0.465 43 D N 1.079 121.489 120.400 0.016 0.000 2.091 43 D HA -0.146 4.497 4.640 0.006 0.000 0.199 43 D C 1.874 178.186 176.300 0.021 0.000 0.980 43 D CA 2.387 56.389 54.000 0.004 0.000 0.831 43 D CB 0.068 40.854 40.800 -0.024 0.000 0.987 43 D HN -0.785 7.559 8.370 0.000 0.026 0.460 44 M N -0.962 118.658 119.600 0.034 0.000 2.067 44 M HA -0.181 4.321 4.480 0.037 0.000 0.260 44 M C 0.538 176.888 176.300 0.084 0.000 1.069 44 M CA 2.264 57.602 55.300 0.063 0.000 1.117 44 M CB 0.724 33.385 32.600 0.102 0.000 1.334 44 M HN -0.592 7.645 8.290 0.017 0.063 0.407 45 T N -2.039 112.584 114.554 0.116 0.000 2.907 45 T HA -0.026 4.370 4.350 0.077 0.000 0.298 45 T C -0.977 173.757 174.700 0.056 0.000 1.017 45 T CA 0.270 62.423 62.100 0.087 0.000 1.118 45 T CB 0.917 69.840 68.868 0.091 0.000 0.948 45 T HN -0.233 7.995 8.240 0.159 0.108 0.531 46 D N 1.446 121.871 120.400 0.042 0.000 2.908 46 D HA 0.122 4.780 4.640 0.029 0.000 0.361 46 D C -0.616 175.698 176.300 0.023 0.000 1.416 46 D CA -1.152 52.866 54.000 0.030 0.000 0.796 46 D CB 0.510 41.325 40.800 0.025 0.000 1.185 46 D HN 0.102 8.497 8.370 0.042 0.000 0.451 47 S N -0.531 115.183 115.700 0.023 0.000 2.579 47 S HA -0.068 4.410 4.470 0.014 0.000 0.275 47 S C 0.955 175.562 174.600 0.011 0.000 1.345 47 S CA 0.398 58.607 58.200 0.015 0.000 1.031 47 S CB 1.181 64.387 63.200 0.010 0.000 0.892 47 S HN -0.421 7.906 8.310 0.029 0.000 0.529 48 K N 3.597 124.001 120.400 0.006 0.000 2.141 48 K HA 0.017 4.342 4.320 0.007 0.000 0.202 48 K C 1.056 177.657 176.600 0.001 0.000 1.045 48 K CA 0.837 57.127 56.287 0.005 0.000 0.971 48 K CB 0.161 32.663 32.500 0.003 0.000 0.795 48 K HN 0.332 8.585 8.250 0.005 0.000 0.459 49 A N -1.481 121.336 122.820 -0.004 0.000 1.865 49 A HA -0.159 4.156 4.320 -0.009 0.000 0.217 49 A C 0.892 178.471 177.584 -0.008 0.000 1.191 49 A CA 1.246 53.277 52.037 -0.010 0.000 0.623 49 A CB -0.084 18.905 19.000 -0.019 0.000 0.826 49 A HN -0.069 8.078 8.150 -0.005 0.000 0.444 50 L N -2.891 118.328 121.223 -0.007 0.000 2.479 50 L HA -0.070 4.268 4.340 -0.003 0.000 0.249 50 L C -1.044 175.834 176.870 0.013 0.000 1.178 50 L CA -0.558 54.281 54.840 -0.001 0.000 0.811 50 L CB 1.139 43.195 42.059 -0.005 0.000 1.187 50 L HN -0.749 7.476 8.230 -0.008 0.000 0.480 51 G N -4.532 104.283 108.800 0.025 0.000 2.690 51 G HA2 0.404 4.381 3.960 0.029 0.000 0.293 51 G HA3 0.404 4.383 3.960 0.031 0.000 0.293 51 G C -2.440 172.493 174.900 0.055 0.000 1.399 51 G CA -1.482 43.639 45.100 0.034 0.000 0.890 51 G HN -0.171 8.135 8.290 0.027 0.000 0.485 52 P HA -0.023 4.433 4.420 0.060 0.000 0.217 52 P C -0.114 177.249 177.300 0.105 0.000 1.151 52 P CA 1.792 64.927 63.100 0.058 0.000 0.828 52 P CB 0.767 32.483 31.700 0.027 0.000 0.788 53 M N -3.859 115.792 119.600 0.085 0.000 2.200 53 M HA -0.084 4.470 4.480 0.123 0.000 0.265 53 M C 0.382 176.744 176.300 0.104 0.000 1.066 53 M CA 1.016 56.374 55.300 0.097 0.000 1.127 53 M CB -0.150 32.483 32.600 0.055 0.000 1.379 53 M HN -0.493 7.832 8.290 0.059 0.000 0.420 54 V N 0.304 120.265 119.914 0.078 0.000 2.752 54 V HA -0.240 3.902 4.120 0.036 0.000 0.306 54 V C -1.022 175.109 176.094 0.062 0.000 1.099 54 V CA 0.629 62.963 62.300 0.056 0.000 1.240 54 V CB -0.300 31.547 31.823 0.041 0.000 0.887 54 V HN -0.443 7.788 8.190 0.068 0.000 0.499 55 V N 4.336 124.258 119.914 0.015 0.000 2.888 55 V HA 0.125 4.226 4.120 -0.030 0.000 0.309 55 V C -1.599 174.482 176.094 -0.022 0.000 1.114 55 V CA -1.068 61.212 62.300 -0.034 0.000 0.940 55 V CB 3.437 35.196 31.823 -0.107 0.000 1.021 55 V HN 0.239 8.435 8.190 0.010 0.000 0.426 56 G N 2.614 111.406 108.800 -0.013 0.000 2.690 56 G HA2 0.759 4.832 3.960 0.001 0.000 0.291 56 G HA3 0.759 4.729 3.960 0.016 0.000 0.291 56 G C -3.070 171.850 174.900 0.033 0.000 1.403 56 G CA -0.417 44.688 45.100 0.008 0.000 0.864 56 G HN -0.298 7.983 8.290 -0.015 0.000 0.480 57 R N -0.535 119.993 120.500 0.047 0.000 2.514 57 R HA 0.433 4.975 4.340 0.113 -0.134 0.301 57 R C 0.127 176.491 176.300 0.107 0.000 0.962 57 R CA -1.627 54.525 56.100 0.086 0.000 0.882 57 R CB 3.386 33.727 30.300 0.069 0.000 1.143 57 R HN 0.304 8.596 8.270 0.036 0.000 0.452 58 L N 2.417 123.732 121.223 0.153 0.000 2.435 58 L HA -0.002 4.572 4.340 0.121 -0.161 0.258 58 L C 1.948 178.925 176.870 0.179 0.000 1.257 58 L CA 1.384 56.324 54.840 0.168 0.000 0.823 58 L CB 0.429 42.624 42.059 0.227 0.000 1.111 58 L HN -0.137 8.214 8.230 0.201 0.000 0.543 59 T N -6.515 108.191 114.554 0.253 0.000 3.010 59 T HA 0.183 4.603 4.350 0.117 0.000 0.257 59 T C 0.348 175.111 174.700 0.105 0.000 1.020 59 T CA 0.736 62.937 62.100 0.168 0.000 0.938 59 T CB 0.523 69.493 68.868 0.170 0.000 1.049 59 T HN 0.170 8.656 8.240 0.410 0.000 0.522 60 K N 1.763 122.231 120.400 0.113 0.000 2.167 60 K HA 0.103 4.349 4.320 -0.124 0.000 0.214 60 K C 1.300 177.847 176.600 -0.088 0.000 1.024 60 K CA 1.330 57.552 56.287 -0.108 0.000 0.951 60 K CB 0.622 32.833 32.500 -0.482 0.000 0.907 60 K HN -0.105 8.330 8.250 0.309 0.000 0.459 61 C N -2.677 116.558 119.300 -0.109 0.000 2.618 61 C HA 0.139 4.494 4.460 -0.175 0.000 0.264 61 C C -0.295 174.632 174.990 -0.105 0.000 1.334 61 C CA -1.085 57.785 59.018 -0.247 0.000 1.731 61 C CB -0.297 27.049 27.740 -0.656 0.000 1.852 61 C HN -0.240 7.971 8.230 -0.031 0.000 0.566 62 S N -0.532 115.195 115.700 0.046 0.000 3.706 62 S HA -0.465 4.301 4.470 0.139 -0.213 0.363 62 S C -1.468 173.310 174.600 0.297 0.000 0.999 62 S CA 1.614 59.902 58.200 0.146 0.000 1.143 62 S CB -1.722 61.546 63.200 0.113 0.000 0.902 62 S HN 0.101 8.389 8.310 0.061 0.059 0.476 63 H N -0.281 118.885 119.070 0.160 0.000 2.519 63 H HA 0.090 4.697 4.556 0.084 0.000 0.316 63 H C -0.989 174.450 175.328 0.185 0.000 1.065 63 H CA -1.296 54.860 56.048 0.180 0.000 1.264 63 H CB 1.881 31.851 29.762 0.346 0.000 1.413 63 H HN -0.557 7.895 8.280 0.286 0.000 0.465 64 A N 5.616 128.474 122.820 0.063 0.000 2.477 64 A HA 0.053 4.584 4.320 0.042 -0.185 0.246 64 A C -1.632 175.791 177.584 -0.268 0.000 1.078 64 A CA 0.234 52.232 52.037 -0.064 0.000 0.770 64 A CB 0.876 19.780 19.000 -0.160 0.000 1.011 64 A HN 0.668 8.810 8.150 -0.013 0.000 0.494 65 F N 2.022 121.938 119.950 -0.058 0.000 2.622 65 F HA 0.119 4.607 4.527 -0.066 0.000 0.318 65 F C -1.615 174.143 175.800 -0.070 0.000 1.135 65 F CA -0.238 57.732 58.000 -0.051 0.000 1.015 65 F CB 4.696 43.705 39.000 0.014 0.000 1.275 65 F HN -0.009 8.336 8.300 0.076 0.000 0.457 66 H N 3.851 123.030 119.070 0.182 0.000 3.286 66 H HA -0.133 4.466 4.556 0.072 0.000 0.245 66 H C 1.734 177.113 175.328 0.087 0.000 0.932 66 H CA 1.370 57.483 56.048 0.107 0.000 1.407 66 H CB -1.220 28.603 29.762 0.102 0.000 1.540 66 H HN 0.369 8.741 8.280 0.154 0.000 0.516 67 L N 4.492 125.793 121.223 0.130 0.000 2.171 67 L HA -0.434 3.933 4.340 0.046 0.000 0.216 67 L C 1.294 178.192 176.870 0.048 0.000 1.084 67 L CA 3.043 57.921 54.840 0.064 0.000 0.771 67 L CB -0.853 41.225 42.059 0.031 0.000 0.890 67 L HN 0.221 8.507 8.230 0.093 0.000 0.437 68 L N -2.111 119.163 121.223 0.084 0.000 2.023 68 L HA -0.219 4.129 4.340 0.014 0.000 0.205 68 L C 1.252 178.119 176.870 -0.005 0.000 1.073 68 L CA 3.437 58.303 54.840 0.043 0.000 0.745 68 L CB -0.436 41.662 42.059 0.066 0.000 0.900 68 L HN -0.301 7.978 8.230 0.139 0.035 0.435 69 C N -0.562 118.759 119.300 0.036 0.000 2.401 69 C HA -0.408 3.855 4.460 -0.328 0.000 0.276 69 C C 2.395 177.276 174.990 -0.181 0.000 1.233 69 C CA 4.173 63.125 59.018 -0.109 0.000 1.753 69 C CB -2.108 25.701 27.740 0.114 0.000 2.029 69 C HN -0.240 8.010 8.230 0.153 0.072 0.478 70 L N -1.377 119.811 121.223 -0.058 0.000 2.046 70 L HA -0.377 3.888 4.340 -0.124 0.000 0.208 70 L C 2.463 179.289 176.870 -0.073 0.000 1.077 70 L CA 3.384 58.172 54.840 -0.088 0.000 0.747 70 L CB -0.794 41.222 42.059 -0.073 0.000 0.896 70 L HN -0.232 8.004 8.230 0.024 0.009 0.432 71 L N -0.998 120.182 121.223 -0.072 0.000 2.083 71 L HA -0.346 3.960 4.340 -0.056 0.000 0.209 71 L C 1.152 178.017 176.870 -0.009 0.000 1.083 71 L CA 3.013 57.826 54.840 -0.046 0.000 0.752 71 L CB -0.551 41.473 42.059 -0.057 0.000 0.899 71 L HN -0.810 7.295 8.230 -0.065 0.087 0.433 72 A N -0.523 122.223 122.820 -0.123 0.000 1.902 72 A HA -0.350 3.937 4.320 -0.056 0.000 0.217 72 A C 2.107 179.601 177.584 -0.151 0.000 1.181 72 A CA 3.205 55.135 52.037 -0.179 0.000 0.623 72 A CB -0.780 17.928 19.000 -0.487 0.000 0.818 72 A HN 0.038 8.006 8.150 -0.168 0.081 0.443 73 M N -0.864 118.617 119.600 -0.199 0.000 2.132 73 M HA -0.344 4.076 4.480 -0.100 0.000 0.263 73 M C 1.432 177.727 176.300 -0.009 0.000 1.065 73 M CA 2.462 57.698 55.300 -0.107 0.000 1.122 73 M CB -0.488 32.039 32.600 -0.121 0.000 1.365 73 M HN -0.474 7.659 8.290 -0.262 0.000 0.411 74 Y N 0.104 120.348 120.300 -0.092 0.000 2.163 74 Y HA -0.274 4.316 4.550 -0.041 -0.065 0.288 74 Y C 2.731 178.613 175.900 -0.030 0.000 1.136 74 Y CA 3.352 61.422 58.100 -0.051 0.000 1.147 74 Y CB -0.113 38.321 38.460 -0.043 0.000 0.987 74 Y HN -0.134 8.219 8.280 0.121 0.000 0.509 75 C N -1.511 117.930 119.300 0.234 0.000 2.440 75 C HA -0.466 4.059 4.460 0.108 0.000 0.278 75 C C 1.597 176.584 174.990 -0.006 0.000 1.295 75 C CA 3.235 62.328 59.018 0.125 0.000 1.738 75 C CB 0.351 28.183 27.740 0.154 0.000 1.987 75 C HN 0.368 8.657 8.230 0.279 0.109 0.492 76 N N -1.161 117.538 118.700 -0.003 0.000 2.111 76 N HA -0.321 4.429 4.740 0.017 0.000 0.197 76 N C 0.628 176.117 175.510 -0.036 0.000 1.011 76 N CA 2.537 55.584 53.050 -0.006 0.000 0.880 76 N CB 0.156 38.644 38.487 0.001 0.000 1.031 76 N HN 0.047 8.329 8.380 0.011 0.105 0.444 77 G N -4.871 103.875 108.800 -0.088 0.000 3.851 77 G HA2 -0.112 3.799 3.960 -0.081 0.000 0.194 77 G HA3 -0.112 3.805 3.960 -0.071 0.000 0.194 77 G C -1.154 173.640 174.900 -0.178 0.000 1.402 77 G CA 0.212 45.252 45.100 -0.101 0.000 0.901 77 G HN -0.682 7.524 8.290 -0.118 0.012 0.685 78 N N 4.387 122.957 118.700 -0.217 0.000 2.543 78 N HA -0.202 4.429 4.740 -0.183 0.000 0.289 78 N C -1.670 173.415 175.510 -0.709 0.000 1.223 78 N CA 0.686 53.566 53.050 -0.284 0.000 1.080 78 N CB -0.811 37.575 38.487 -0.167 0.000 1.450 78 N HN -0.078 8.203 8.380 -0.165 0.000 0.501 79 K N 2.081 122.119 120.400 -0.602 0.000 2.682 79 K HA 0.247 3.373 4.320 -1.990 0.000 0.189 79 K C -1.679 174.789 176.600 -0.221 0.000 1.062 79 K CA -0.577 55.227 56.287 -0.804 0.000 0.997 79 K CB 0.373 32.617 32.500 -0.426 0.000 1.405 79 K HN -0.040 7.986 8.250 -0.330 0.027 0.588 80 D N 1.216 121.561 120.400 -0.093 0.000 2.891 80 D HA 0.186 4.863 4.640 0.060 0.000 0.312 80 D C 0.177 176.574 176.300 0.160 0.000 1.354 80 D CA -0.536 53.502 54.000 0.062 0.000 0.838 80 D CB 0.296 41.136 40.800 0.066 0.000 1.117 80 D HN 0.237 8.510 8.370 -0.162 0.000 0.473 81 G N 0.826 109.791 108.800 0.275 0.000 2.356 81 G HA2 -0.408 3.720 3.960 0.280 0.000 0.296 81 G HA3 -0.408 3.660 3.960 0.181 0.000 0.296 81 G C -1.273 173.805 174.900 0.298 0.000 1.022 81 G CA 1.198 46.458 45.100 0.267 0.000 0.961 81 G HN -0.324 8.114 8.290 0.344 0.058 0.510 82 S N -2.755 113.186 115.700 0.401 0.000 2.688 82 S HA 0.223 4.925 4.470 0.387 0.000 0.275 82 S C -2.052 172.756 174.600 0.346 0.000 1.175 82 S CA -1.097 57.295 58.200 0.321 0.000 0.818 82 S CB 2.545 65.832 63.200 0.145 0.000 1.157 82 S HN -0.397 8.264 8.310 0.586 0.000 0.482 83 L N 0.019 121.307 121.223 0.108 0.000 2.565 83 L HA 0.262 4.688 4.340 0.143 0.000 0.261 83 L C -2.713 174.111 176.870 -0.076 0.000 0.932 83 L CA 0.317 55.172 54.840 0.025 0.000 0.878 83 L CB 2.628 44.682 42.059 -0.009 0.000 1.333 83 L HN 0.018 8.229 8.230 -0.032 0.000 0.409 84 Q N 4.535 124.311 119.800 -0.040 0.000 2.353 84 Q HA 0.243 4.858 4.340 0.100 -0.215 0.268 84 Q C -1.834 174.117 176.000 -0.082 0.000 1.045 84 Q CA -1.992 53.809 55.803 -0.004 0.000 0.811 84 Q CB 3.188 31.929 28.738 0.004 0.000 1.305 84 Q HN 0.115 8.372 8.270 -0.022 0.000 0.447 85 C N 7.355 126.636 119.300 -0.032 0.000 2.555 85 C HA 0.320 4.580 4.460 -0.333 0.000 0.385 85 C C -0.585 174.332 174.990 -0.122 0.000 1.296 85 C CA -3.380 55.551 59.018 -0.145 0.000 1.757 85 C CB 0.562 28.296 27.740 -0.010 0.000 2.445 85 C HN 0.302 8.592 8.230 0.101 0.000 0.571 86 P HA -0.019 4.372 4.420 -0.047 0.000 0.244 86 P C -1.238 176.079 177.300 0.028 0.000 1.211 86 P CA 0.565 63.609 63.100 -0.093 0.000 0.760 86 P CB -0.158 31.469 31.700 -0.122 0.000 0.961 87 S N -2.652 113.101 115.700 0.089 0.000 2.738 87 S HA 0.090 4.685 4.470 0.209 0.000 0.216 87 S C 0.573 175.286 174.600 0.188 0.000 0.968 87 S CA 0.978 59.321 58.200 0.238 0.000 0.879 87 S CB 1.116 64.614 63.200 0.495 0.000 0.837 87 S HN -0.550 7.640 8.310 0.014 0.129 0.622 88 C N -1.670 117.749 119.300 0.198 0.000 2.696 88 C HA 0.343 4.879 4.460 0.125 0.000 0.264 88 C C 0.368 175.386 174.990 0.046 0.000 1.288 88 C CA -1.371 57.717 59.018 0.116 0.000 1.717 88 C CB 0.454 28.232 27.740 0.064 0.000 1.893 88 C HN -0.275 8.099 8.230 0.240 0.000 0.577 89 K N -0.956 119.467 120.400 0.039 0.000 3.162 89 K HA -0.395 4.084 4.320 0.009 -0.154 0.268 89 K C -1.533 175.063 176.600 -0.006 0.000 1.062 89 K CA 0.729 57.025 56.287 0.014 0.000 0.769 89 K CB -3.184 29.325 32.500 0.016 0.000 1.274 89 K HN 0.137 8.360 8.250 0.053 0.059 0.478 90 T N -0.733 113.821 114.554 -0.000 0.000 2.749 90 T HA 0.123 4.414 4.350 -0.098 0.000 0.287 90 T C -0.578 174.121 174.700 -0.003 0.000 0.970 90 T CA 0.328 62.391 62.100 -0.061 0.000 0.980 90 T CB 1.512 70.293 68.868 -0.146 0.000 0.924 90 T HN -0.339 7.918 8.240 0.030 0.000 0.456 91 I N 6.071 126.587 120.570 -0.090 0.000 2.519 91 I HA -0.122 4.224 4.170 0.079 -0.129 0.287 91 I C -0.290 175.719 176.117 -0.180 0.000 1.047 91 I CA 0.590 61.863 61.300 -0.045 0.000 1.381 91 I CB 0.770 38.709 38.000 -0.101 0.000 1.417 91 I HN 0.642 8.774 8.210 -0.129 0.000 0.540 92 Y N 3.953 124.015 120.300 -0.397 0.000 2.535 92 Y HA 0.265 4.562 4.550 -0.420 0.000 0.264 92 Y C 0.419 176.013 175.900 -0.510 0.000 1.087 92 Y CA 0.243 57.968 58.100 -0.625 0.000 1.285 92 Y CB 1.528 39.185 38.460 -1.339 0.000 1.200 92 Y HN 0.156 8.471 8.280 0.059 0.000 0.514 93 G N -2.278 106.417 108.800 -0.175 0.000 2.680 93 G HA2 -0.201 3.809 3.960 0.082 0.000 0.224 93 G HA3 -0.201 3.804 3.960 0.075 0.000 0.224 93 G C 0.077 174.952 174.900 -0.042 0.000 1.454 93 G CA -0.434 44.664 45.100 -0.003 0.000 0.900 93 G HN -0.531 7.673 8.290 -0.144 0.000 0.570 94 E N 0.997 121.154 120.200 -0.072 0.000 2.094 94 E HA -0.406 3.862 4.350 -0.135 0.000 0.232 94 E C -0.342 176.149 176.600 -0.180 0.000 1.055 94 E CA 2.271 58.574 56.400 -0.160 0.000 0.923 94 E CB -0.066 29.472 29.700 -0.270 0.000 0.815 94 E HN 0.100 8.434 8.360 -0.043 0.000 0.502 95 K N -3.002 117.280 120.400 -0.197 0.000 2.615 95 K HA 0.125 4.355 4.320 -0.150 0.000 0.249 95 K C -1.288 175.206 176.600 -0.176 0.000 0.977 95 K CA -0.570 55.609 56.287 -0.181 0.000 0.833 95 K CB 0.745 33.119 32.500 -0.211 0.000 1.208 95 K HN -0.257 7.874 8.250 -0.199 0.000 0.443 96 T N 8.831 123.282 114.554 -0.171 0.000 2.961 96 T HA 0.182 4.622 4.350 -0.279 -0.258 0.270 96 T C 0.602 175.191 174.700 -0.184 0.000 0.926 96 T CA 0.699 62.668 62.100 -0.217 0.000 1.112 96 T CB -1.051 67.689 68.868 -0.213 0.000 0.926 96 T HN 0.332 8.486 8.240 -0.143 0.000 0.612 97 G N 7.671 116.362 108.800 -0.182 0.000 2.061 97 G HA2 -0.129 3.744 3.960 -0.145 0.000 0.059 97 G HA3 -0.129 3.759 3.960 -0.121 0.000 0.059 97 G C -1.239 173.593 174.900 -0.114 0.000 1.013 97 G CA -0.205 44.811 45.100 -0.140 0.000 1.185 97 G HN -0.439 7.731 8.290 -0.200 0.000 0.410 98 T N 1.639 116.136 114.554 -0.094 0.000 2.779 98 T HA -0.341 3.973 4.350 -0.059 0.000 0.348 98 T C -0.032 174.619 174.700 -0.081 0.000 1.090 98 T CA 0.886 62.941 62.100 -0.075 0.000 1.111 98 T CB 0.254 69.082 68.868 -0.067 0.000 1.026 98 T HN 0.033 8.218 8.240 -0.092 0.000 0.547 99 Q N 0.412 120.181 119.800 -0.051 0.000 2.492 99 Q HA 0.101 4.415 4.340 -0.043 0.000 0.238 99 Q C -1.054 174.911 176.000 -0.057 0.000 1.045 99 Q CA -0.879 54.902 55.803 -0.036 0.000 0.934 99 Q CB 0.254 28.994 28.738 0.004 0.000 1.276 99 Q HN 0.197 8.445 8.270 -0.036 0.000 0.521 100 P HA -0.062 4.155 4.420 -0.338 0.000 0.270 100 P C -1.119 176.260 177.300 0.133 0.000 1.242 100 P CA 0.392 63.431 63.100 -0.101 0.000 0.768 100 P CB -0.106 31.610 31.700 0.027 0.000 0.820 101 W N 1.492 122.792 121.300 -0.001 0.000 5.770 101 W HA -0.455 4.206 4.660 0.002 0.000 0.389 101 W C 0.552 177.073 176.519 0.003 0.000 1.469 101 W CA 0.549 57.896 57.345 0.003 0.000 0.975 101 W CB -2.228 27.238 29.460 0.009 0.000 2.622 101 W HN 0.445 8.341 8.180 -0.473 0.000 1.500 102 G N -0.343 108.532 108.800 0.125 0.000 3.377 102 G HA2 -0.519 3.469 3.960 0.046 0.000 0.304 102 G HA3 -0.519 3.498 3.960 0.096 0.000 0.304 102 G C -1.291 173.662 174.900 0.087 0.000 1.366 102 G CA 0.802 45.954 45.100 0.087 0.000 1.020 102 G HN -0.413 7.897 8.290 0.047 0.008 0.621 103 K N 5.486 125.947 120.400 0.101 0.000 2.473 103 K HA 0.254 4.617 4.320 0.072 0.000 0.246 103 K C -0.284 176.379 176.600 0.104 0.000 1.011 103 K CA -2.020 54.317 56.287 0.084 0.000 0.984 103 K CB 0.010 32.546 32.500 0.059 0.000 1.250 103 K HN -0.209 8.108 8.250 0.112 0.000 0.454 104 M N 3.077 122.749 119.600 0.120 0.000 2.216 104 M HA -0.227 4.357 4.480 0.173 0.000 0.328 104 M C -0.144 176.208 176.300 0.086 0.000 1.062 104 M CA 1.567 56.943 55.300 0.127 0.000 1.012 104 M CB 0.326 32.993 32.600 0.112 0.000 1.622 104 M HN 0.075 8.431 8.290 0.111 0.000 0.448 105 E N 3.054 123.306 120.200 0.086 0.000 2.121 105 E HA 0.240 4.642 4.350 0.086 0.000 0.255 105 E C -0.845 175.831 176.600 0.127 0.000 0.906 105 E CA -0.855 55.607 56.400 0.104 0.000 0.745 105 E CB 0.276 30.040 29.700 0.107 0.000 1.155 105 E HN 0.268 8.680 8.360 0.086 0.000 0.424 106 V N 3.207 123.151 119.914 0.051 0.000 2.368 106 V HA 0.165 4.147 4.120 -0.230 0.000 0.266 106 V C -0.483 175.599 176.094 -0.019 0.000 1.045 106 V CA -0.334 61.917 62.300 -0.080 0.000 0.899 106 V CB -0.279 31.492 31.823 -0.087 0.000 1.006 106 V HN 0.059 8.278 8.190 0.049 0.000 0.470 107 F N 5.924 125.868 119.950 -0.010 0.000 2.419 107 F HA 0.284 4.806 4.527 -0.008 0.000 0.283 107 F C 0.633 176.429 175.800 -0.007 0.000 1.044 107 F CA 1.079 59.072 58.000 -0.011 0.000 1.376 107 F CB -0.039 38.950 39.000 -0.018 0.000 1.131 107 F HN 0.337 8.073 8.300 -0.940 0.000 0.585 108 R N -0.418 119.800 120.500 -0.469 0.000 2.276 108 R HA 0.005 4.319 4.340 -0.043 0.000 0.195 108 R C 0.125 176.268 176.300 -0.262 0.000 0.908 108 R CA 0.405 56.379 56.100 -0.210 0.000 1.083 108 R CB -0.246 30.018 30.300 -0.060 0.000 1.182 108 R HN -0.177 7.164 8.270 -1.547 0.000 0.608 109 S N 0.974 116.411 115.700 -0.439 0.000 2.434 109 S HA 0.077 4.445 4.470 -0.170 0.000 0.318 109 S C -0.878 173.599 174.600 -0.205 0.000 1.062 109 S CA -0.384 57.657 58.200 -0.266 0.000 1.116 109 S CB -0.388 62.655 63.200 -0.262 0.000 0.977 109 S HN -0.392 7.440 8.310 -0.797 0.000 0.480 110 G N 4.849 113.578 108.800 -0.118 0.000 2.866 110 G HA2 0.255 4.168 3.960 -0.078 0.000 0.291 110 G HA3 0.255 4.178 3.960 -0.062 0.000 0.291 110 G C -2.393 172.485 174.900 -0.037 0.000 1.476 110 G CA -1.230 43.826 45.100 -0.073 0.000 1.048 110 G HN -0.302 7.929 8.290 -0.098 0.000 0.542 111 P HA 0.092 4.512 4.420 0.001 0.000 0.271 111 P C -0.940 176.365 177.300 0.008 0.000 1.220 111 P CA -0.435 62.663 63.100 -0.003 0.000 0.768 111 P CB 1.420 33.120 31.700 -0.000 0.000 0.848 112 S N 2.736 118.445 115.700 0.016 0.000 2.328 112 S HA 0.155 4.637 4.470 0.020 0.000 0.204 112 S C -0.751 173.869 174.600 0.033 0.000 1.475 112 S CA -0.711 57.502 58.200 0.021 0.000 1.148 112 S CB -0.314 62.895 63.200 0.016 0.000 1.077 112 S HN 0.185 8.506 8.310 0.018 0.000 0.479 113 S N 5.220 120.944 115.700 0.041 0.000 2.647 113 S HA 0.249 4.752 4.470 0.054 0.000 0.300 113 S C -0.562 174.073 174.600 0.058 0.000 1.129 113 S CA -0.069 58.164 58.200 0.056 0.000 1.029 113 S CB 2.146 65.391 63.200 0.075 0.000 1.007 113 S HN 0.092 8.424 8.310 0.037 0.000 0.484 114 G N 0.000 108.833 108.800 0.054 0.000 5.446 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.985 3.960 0.041 0.000 0.244 114 G CA 0.000 45.131 45.100 0.051 0.000 0.502 114 G HN 0.000 8.320 8.290 0.051 0.000 0.925