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 2i39_1_C DATA FIRST_RESID -2 DATA SEQUENCE GSHMRTLLIR YILWRNDNDQ TYYNDDFKKL MLLDELVDDG DVCTLIKNMR DATA SEQUENCE MTLSDGPLLD RLNQPVNNIE DAKRMIAISA KVARDIGERS EIRWEESFTI DATA SEQUENCE LFRMIETYFD DLMIDLYGE 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -2 G C 0.000 174.863 174.900 -0.062 0.000 0.946 -2 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 -1 S N -0.288 115.344 115.700 -0.113 0.000 2.496 -1 S HA 0.082 4.552 4.470 0.001 0.000 0.224 -1 S C 1.526 176.089 174.600 -0.061 0.000 0.996 -1 S CA 0.947 59.122 58.200 -0.041 0.000 0.927 -1 S CB -0.597 62.588 63.200 -0.026 0.000 0.774 -1 S HN 0.570 nan 8.310 nan 0.000 0.524 0 H N -0.095 118.879 119.070 -0.160 0.000 2.546 0 H HA 0.158 4.715 4.556 0.001 0.000 0.277 0 H C 1.865 177.020 175.328 -0.289 0.000 1.004 0 H CA 0.850 56.786 56.048 -0.187 0.000 1.231 0 H CB -0.094 29.576 29.762 -0.153 0.000 1.382 0 H HN 0.319 nan 8.280 nan 0.000 0.580 1 M N 0.938 120.338 119.600 -0.333 0.000 2.149 1 M HA -0.163 4.318 4.480 0.001 0.000 0.261 1 M C 2.236 178.073 176.300 -0.772 0.000 1.064 1 M CA 1.405 56.336 55.300 -0.615 0.000 1.102 1 M CB -0.239 31.729 32.600 -1.052 0.000 1.369 1 M HN 0.061 nan 8.290 nan 0.000 0.408 2 R N -1.341 118.650 120.500 -0.849 0.000 2.070 2 R HA -0.143 4.198 4.340 0.001 0.000 0.233 2 R C 1.814 177.908 176.300 -0.343 0.000 1.137 2 R CA 2.178 57.821 56.100 -0.762 0.000 0.945 2 R CB -0.593 29.410 30.300 -0.496 0.000 0.845 2 R HN 0.366 nan 8.270 nan 0.000 0.430 3 T N 1.876 116.307 114.554 -0.206 0.000 2.777 3 T HA -0.107 4.244 4.350 0.001 0.000 0.266 3 T C 1.721 176.382 174.700 -0.064 0.000 1.040 3 T CA 1.019 63.058 62.100 -0.102 0.000 1.141 3 T CB -0.163 68.652 68.868 -0.089 0.000 0.868 3 T HN 0.189 nan 8.240 nan 0.000 0.444 4 L N 0.649 121.826 121.223 -0.078 0.000 2.012 4 L HA -0.092 4.249 4.340 0.001 0.000 0.210 4 L C 2.326 179.248 176.870 0.087 0.000 1.073 4 L CA 1.672 56.525 54.840 0.021 0.000 0.748 4 L CB -0.399 41.649 42.059 -0.018 0.000 0.891 4 L HN 0.327 nan 8.230 nan 0.000 0.431 5 L N -0.557 120.684 121.223 0.031 0.000 2.093 5 L HA -0.261 4.080 4.340 0.001 0.000 0.208 5 L C 2.502 179.386 176.870 0.023 0.000 1.085 5 L CA 1.146 56.071 54.840 0.142 0.000 0.755 5 L CB -0.344 41.878 42.059 0.271 0.000 0.904 5 L HN 0.279 nan 8.230 nan 0.000 0.435 6 I N -0.393 120.097 120.570 -0.133 0.000 2.142 6 I HA -0.303 3.867 4.170 0.001 0.000 0.240 6 I C 2.759 178.752 176.117 -0.207 0.000 1.078 6 I CA 1.367 62.352 61.300 -0.524 0.000 1.343 6 I CB -0.290 37.459 38.000 -0.418 0.000 1.046 6 I HN 0.190 nan 8.210 nan 0.000 0.405 7 R N -0.395 120.086 120.500 -0.031 0.000 2.081 7 R HA -0.232 4.109 4.340 0.001 0.000 0.235 7 R C 2.392 178.687 176.300 -0.009 0.000 1.131 7 R CA 1.775 57.930 56.100 0.091 0.000 0.960 7 R CB -0.590 29.865 30.300 0.258 0.000 0.856 7 R HN 0.337 nan 8.270 nan 0.000 0.436 8 Y N 1.396 121.516 120.300 -0.299 0.000 2.114 8 Y HA -0.188 4.363 4.550 0.001 0.000 0.284 8 Y C 1.910 177.615 175.900 -0.325 0.000 1.143 8 Y CA 1.370 59.040 58.100 -0.716 0.000 1.135 8 Y CB -0.404 37.804 38.460 -0.420 0.000 0.980 8 Y HN -0.078 nan 8.280 nan 0.000 0.499 9 I N -0.234 120.100 120.570 -0.393 0.000 2.226 9 I HA -0.343 3.828 4.170 0.001 0.000 0.245 9 I C 2.410 178.223 176.117 -0.507 0.000 1.100 9 I CA 1.352 62.375 61.300 -0.463 0.000 1.374 9 I CB -0.446 37.506 38.000 -0.079 0.000 1.057 9 I HN 0.263 nan 8.210 nan 0.000 0.413 10 L N -0.805 120.213 121.223 -0.341 0.000 2.083 10 L HA -0.228 4.113 4.340 0.001 0.000 0.209 10 L C 2.456 179.159 176.870 -0.278 0.000 1.083 10 L CA 1.445 56.059 54.840 -0.377 0.000 0.752 10 L CB -0.664 41.278 42.059 -0.195 0.000 0.899 10 L HN 0.478 nan 8.230 nan 0.000 0.433 11 W N 0.959 122.064 121.300 -0.325 0.000 2.402 11 W HA -0.121 4.539 4.660 0.001 0.000 0.286 11 W C 2.536 178.924 176.519 -0.218 0.000 1.221 11 W CA 0.798 58.038 57.345 -0.174 0.000 1.257 11 W CB -0.055 29.400 29.460 -0.008 0.000 1.120 11 W HN -0.118 nan 8.180 nan 0.000 0.551 12 R N 0.447 120.538 120.500 -0.682 0.000 2.148 12 R HA -0.154 4.187 4.340 0.001 0.000 0.227 12 R C 1.655 177.599 176.300 -0.594 0.000 1.103 12 R CA 1.580 57.179 56.100 -0.835 0.000 0.983 12 R CB -1.292 28.570 30.300 -0.729 0.000 0.874 12 R HN 0.365 nan 8.270 nan 0.000 0.451 13 N N 1.271 119.670 118.700 -0.502 0.000 2.207 13 N HA -0.138 4.603 4.740 0.001 0.000 0.182 13 N C 0.967 176.328 175.510 -0.250 0.000 1.020 13 N CA 1.588 54.432 53.050 -0.343 0.000 0.858 13 N CB 0.009 38.255 38.487 -0.402 0.000 0.991 13 N HN 0.189 nan 8.380 nan 0.000 0.427 14 D N -1.188 119.055 120.400 -0.263 0.000 2.369 14 D HA -0.008 4.633 4.640 0.001 0.000 0.211 14 D C -0.179 176.025 176.300 -0.160 0.000 1.077 14 D CA -0.124 53.782 54.000 -0.157 0.000 0.842 14 D CB -1.267 39.479 40.800 -0.090 0.000 0.947 14 D HN 0.401 nan 8.370 nan 0.000 0.509 15 N N 0.533 119.013 118.700 -0.366 0.000 2.710 15 N HA -0.212 4.528 4.740 0.001 0.000 0.249 15 N C -1.040 174.494 175.510 0.040 0.000 1.059 15 N CA 0.419 53.253 53.050 -0.361 0.000 0.720 15 N CB -0.781 37.561 38.487 -0.243 0.000 0.983 15 N HN 0.246 nan 8.380 nan 0.000 0.544 16 D N 0.933 121.474 120.400 0.235 0.000 2.339 16 D HA 0.065 4.706 4.640 0.001 0.000 0.241 16 D C 1.104 177.760 176.300 0.593 0.000 1.183 16 D CA -0.103 54.138 54.000 0.402 0.000 0.859 16 D CB 1.385 42.480 40.800 0.492 0.000 1.067 16 D HN 0.327 nan 8.370 nan 0.000 0.484 17 Q N 2.114 122.163 119.800 0.416 0.000 2.234 17 Q HA -0.153 4.188 4.340 0.001 0.000 0.206 17 Q C 1.748 177.900 176.000 0.253 0.000 0.980 17 Q CA 1.934 57.958 55.803 0.369 0.000 0.869 17 Q CB -0.192 28.668 28.738 0.202 0.000 0.912 17 Q HN 0.613 nan 8.270 nan 0.000 0.436 18 T N -2.938 111.711 114.554 0.157 0.000 3.051 18 T HA -0.109 4.242 4.350 0.001 0.000 0.269 18 T C 0.814 175.400 174.700 -0.190 0.000 1.127 18 T CA 0.915 62.985 62.100 -0.050 0.000 1.107 18 T CB -0.283 68.489 68.868 -0.160 0.000 0.898 18 T HN 0.345 nan 8.240 nan 0.000 0.517 19 Y N -0.216 120.196 120.300 0.187 0.000 2.481 19 Y HA 0.395 4.945 4.550 0.001 0.000 0.247 19 Y C 0.581 176.505 175.900 0.040 0.000 1.151 19 Y CA -2.117 56.083 58.100 0.166 0.000 1.238 19 Y CB 0.001 38.639 38.460 0.296 0.000 1.179 19 Y HN 0.322 nan 8.280 nan 0.000 0.524 20 Y N 2.082 122.314 120.300 -0.113 0.000 2.379 20 Y HA 0.276 4.826 4.550 0.001 0.000 0.337 20 Y C -0.115 175.413 175.900 -0.620 0.000 1.238 20 Y CA -0.487 57.239 58.100 -0.624 0.000 1.405 20 Y CB 0.488 38.709 38.460 -0.399 0.000 1.310 20 Y HN 0.053 nan 8.280 nan 0.000 0.569 21 N N 3.561 120.976 118.700 -2.141 0.000 2.287 21 N HA 0.069 4.810 4.740 0.001 0.000 0.289 21 N C -0.295 174.070 175.510 -1.909 0.000 1.066 21 N CA -0.339 51.587 53.050 -1.873 0.000 0.841 21 N CB 1.729 39.178 38.487 -1.729 0.000 1.599 21 N HN 0.925 nan 8.380 nan 0.000 0.476 22 D N 1.401 121.123 120.400 -1.131 0.000 2.228 22 D HA -0.149 4.492 4.640 0.001 0.000 0.203 22 D C 0.571 176.668 176.300 -0.339 0.000 0.988 22 D CA 1.442 55.111 54.000 -0.551 0.000 0.864 22 D CB 0.366 40.995 40.800 -0.284 0.000 0.928 22 D HN 0.476 nan 8.370 nan 0.000 0.469 23 D N -0.829 119.308 120.400 -0.438 0.000 2.264 23 D HA -0.124 4.517 4.640 0.001 0.000 0.208 23 D C 1.479 177.847 176.300 0.113 0.000 0.966 23 D CA 0.376 54.286 54.000 -0.149 0.000 0.864 23 D CB -0.206 40.429 40.800 -0.276 0.000 0.933 23 D HN 0.329 nan 8.370 nan 0.000 0.499 24 F N 1.401 121.265 119.950 -0.144 0.000 2.293 24 F HA -0.014 4.514 4.527 0.001 0.000 0.300 24 F C 2.129 177.946 175.800 0.028 0.000 1.086 24 F CA 0.281 58.242 58.000 -0.065 0.000 1.375 24 F CB -0.631 38.349 39.000 -0.033 0.000 1.045 24 F HN -0.053 nan 8.300 nan 0.000 0.516 25 K N 0.266 120.819 120.400 0.254 0.000 2.044 25 K HA -0.198 4.123 4.320 0.001 0.000 0.210 25 K C 2.088 178.749 176.600 0.102 0.000 1.049 25 K CA 1.306 57.718 56.287 0.208 0.000 0.927 25 K CB -0.139 32.463 32.500 0.169 0.000 0.713 25 K HN 0.042 nan 8.250 nan 0.000 0.443 26 K N 0.967 121.391 120.400 0.039 0.000 2.147 26 K HA -0.088 4.233 4.320 0.001 0.000 0.205 26 K C 2.130 178.641 176.600 -0.148 0.000 1.049 26 K CA 1.048 57.271 56.287 -0.107 0.000 0.936 26 K CB -0.302 31.991 32.500 -0.344 0.000 0.722 26 K HN 0.199 nan 8.250 nan 0.000 0.446 27 L N 0.091 121.209 121.223 -0.176 0.000 2.093 27 L HA -0.061 4.280 4.340 0.001 0.000 0.208 27 L C 2.482 179.267 176.870 -0.142 0.000 1.085 27 L CA 0.894 55.534 54.840 -0.334 0.000 0.755 27 L CB -0.354 41.136 42.059 -0.948 0.000 0.904 27 L HN 0.120 nan 8.230 nan 0.000 0.435 28 M N -0.607 119.014 119.600 0.034 0.000 2.279 28 M HA -0.200 4.281 4.480 0.001 0.000 0.264 28 M C 2.108 178.482 176.300 0.123 0.000 1.062 28 M CA 1.484 56.914 55.300 0.216 0.000 1.099 28 M CB -0.275 32.514 32.600 0.316 0.000 1.394 28 M HN 0.244 nan 8.290 nan 0.000 0.426 29 L N -0.057 121.201 121.223 0.058 0.000 2.265 29 L HA -0.177 4.164 4.340 0.001 0.000 0.215 29 L C 2.004 178.890 176.870 0.027 0.000 1.117 29 L CA 0.719 55.579 54.840 0.033 0.000 0.782 29 L CB -0.583 41.475 42.059 -0.002 0.000 0.914 29 L HN 0.380 nan 8.230 nan 0.000 0.441 30 L N -0.880 120.360 121.223 0.028 0.000 2.465 30 L HA -0.130 4.211 4.340 0.001 0.000 0.224 30 L C 1.784 178.687 176.870 0.055 0.000 1.145 30 L CA 0.252 55.111 54.840 0.032 0.000 0.834 30 L CB -0.549 41.529 42.059 0.032 0.000 0.944 30 L HN 0.201 nan 8.230 nan 0.000 0.451 31 D N 1.067 121.513 120.400 0.076 0.000 2.158 31 D HA -0.232 4.408 4.640 0.001 0.000 0.197 31 D C 1.971 178.299 176.300 0.048 0.000 0.995 31 D CA 1.519 55.563 54.000 0.073 0.000 0.846 31 D CB 0.026 40.876 40.800 0.084 0.000 0.941 31 D HN 0.579 nan 8.370 nan 0.000 0.456 32 E N 0.258 120.481 120.200 0.039 0.000 2.333 32 E HA -0.111 4.240 4.350 0.001 0.000 0.198 32 E C 1.817 178.430 176.600 0.022 0.000 1.007 32 E CA 0.563 56.979 56.400 0.027 0.000 0.845 32 E CB -0.430 29.283 29.700 0.022 0.000 0.766 32 E HN 0.289 nan 8.360 nan 0.000 0.507 33 L N 0.707 121.944 121.223 0.023 0.000 2.395 33 L HA 0.097 4.438 4.340 0.001 0.000 0.218 33 L C 0.244 177.125 176.870 0.018 0.000 1.130 33 L CA 0.010 54.860 54.840 0.017 0.000 0.826 33 L CB 0.332 42.400 42.059 0.015 0.000 0.941 33 L HN 0.052 nan 8.230 nan 0.000 0.451 34 V N -0.350 119.578 119.914 0.024 0.000 2.495 34 V HA 0.196 4.317 4.120 0.001 0.000 0.298 34 V C -0.539 175.567 176.094 0.019 0.000 1.031 34 V CA -0.927 61.386 62.300 0.022 0.000 0.871 34 V CB 2.136 33.977 31.823 0.029 0.000 0.988 34 V HN -0.045 nan 8.190 nan 0.000 0.432 35 D N 3.044 123.452 120.400 0.014 0.000 2.343 35 D HA 0.081 4.722 4.640 0.001 0.000 0.255 35 D C 0.908 177.214 176.300 0.010 0.000 1.187 35 D CA 0.017 54.023 54.000 0.011 0.000 0.875 35 D CB 1.328 42.133 40.800 0.008 0.000 1.136 35 D HN 0.499 nan 8.370 nan 0.000 0.469 36 D N 2.855 123.260 120.400 0.009 0.000 2.182 36 D HA -0.120 4.520 4.640 0.001 0.000 0.201 36 D C 1.919 178.221 176.300 0.003 0.000 0.986 36 D CA 1.152 55.155 54.000 0.006 0.000 0.847 36 D CB -0.138 40.665 40.800 0.005 0.000 0.942 36 D HN 0.675 nan 8.370 nan 0.000 0.467 37 G N 0.700 109.501 108.800 0.003 0.000 2.418 37 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 37 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 37 G C 1.311 176.212 174.900 0.001 0.000 1.158 37 G CA 0.875 45.976 45.100 0.001 0.000 0.771 37 G HN 0.190 nan 8.290 nan 0.000 0.545 38 D N -0.203 120.198 120.400 0.003 0.000 2.144 38 D HA -0.046 4.595 4.640 0.001 0.000 0.200 38 D C 2.683 178.984 176.300 0.002 0.000 0.978 38 D CA 0.466 54.467 54.000 0.003 0.000 0.833 38 D CB -0.068 40.735 40.800 0.005 0.000 0.961 38 D HN 0.199 nan 8.370 nan 0.000 0.470 39 V N 0.117 120.034 119.914 0.004 0.000 2.295 39 V HA -0.281 3.839 4.120 0.001 0.000 0.246 39 V C 2.588 178.681 176.094 -0.001 0.000 1.049 39 V CA 1.381 63.683 62.300 0.004 0.000 1.024 39 V CB -0.473 31.354 31.823 0.005 0.000 0.648 39 V HN 0.451 nan 8.190 nan 0.000 0.447 40 C N 0.050 119.348 119.300 -0.003 0.000 2.413 40 C HA -0.224 4.237 4.460 0.001 0.000 0.276 40 C C 3.060 178.045 174.990 -0.007 0.000 1.236 40 C CA 2.228 61.243 59.018 -0.006 0.000 1.735 40 C CB -1.209 26.528 27.740 -0.005 0.000 2.031 40 C HN 0.649 nan 8.230 nan 0.000 0.474 41 T N 1.014 115.564 114.554 -0.006 0.000 2.720 41 T HA -0.195 4.156 4.350 0.001 0.000 0.268 41 T C 1.568 176.261 174.700 -0.011 0.000 1.037 41 T CA 1.763 63.858 62.100 -0.008 0.000 1.144 41 T CB -0.448 68.417 68.868 -0.006 0.000 0.864 41 T HN 0.501 nan 8.240 nan 0.000 0.444 42 L N 1.095 122.312 121.223 -0.009 0.000 2.046 42 L HA -0.000 4.340 4.340 0.001 0.000 0.208 42 L C 2.072 178.931 176.870 -0.019 0.000 1.077 42 L CA 1.486 56.318 54.840 -0.013 0.000 0.747 42 L CB -0.766 41.288 42.059 -0.008 0.000 0.896 42 L HN 0.181 nan 8.230 nan 0.000 0.432 43 I N -0.493 120.068 120.570 -0.015 0.000 2.226 43 I HA -0.269 3.901 4.170 0.001 0.000 0.245 43 I C 2.457 178.561 176.117 -0.023 0.000 1.100 43 I CA 1.128 62.416 61.300 -0.019 0.000 1.374 43 I CB -1.085 36.907 38.000 -0.013 0.000 1.057 43 I HN 0.248 nan 8.210 nan 0.000 0.413 44 K N 1.335 121.724 120.400 -0.019 0.000 2.020 44 K HA -0.160 4.161 4.320 0.001 0.000 0.212 44 K C 1.840 178.426 176.600 -0.024 0.000 1.050 44 K CA 1.389 57.664 56.287 -0.019 0.000 0.929 44 K CB -0.330 32.160 32.500 -0.016 0.000 0.714 44 K HN 0.267 nan 8.250 nan 0.000 0.443 45 N N -0.084 118.601 118.700 -0.024 0.000 2.166 45 N HA -0.126 4.615 4.740 0.001 0.000 0.186 45 N C 1.744 177.232 175.510 -0.037 0.000 1.019 45 N CA 1.378 54.411 53.050 -0.028 0.000 0.856 45 N CB -0.120 38.351 38.487 -0.026 0.000 0.993 45 N HN 0.250 nan 8.380 nan 0.000 0.426 46 M N 0.425 120.000 119.600 -0.042 0.000 2.117 46 M HA -0.074 4.406 4.480 0.001 0.000 0.262 46 M C 1.959 178.226 176.300 -0.055 0.000 1.065 46 M CA 1.232 56.498 55.300 -0.058 0.000 1.114 46 M CB -0.052 32.508 32.600 -0.067 0.000 1.361 46 M HN 0.007 nan 8.290 nan 0.000 0.408 47 R N -0.097 120.377 120.500 -0.044 0.000 2.092 47 R HA -0.025 4.316 4.340 0.001 0.000 0.231 47 R C 1.996 178.275 176.300 -0.036 0.000 1.119 47 R CA 1.186 57.262 56.100 -0.039 0.000 0.970 47 R CB -0.472 29.810 30.300 -0.031 0.000 0.864 47 R HN 0.400 nan 8.270 nan 0.000 0.440 48 M N 0.292 119.873 119.600 -0.032 0.000 2.200 48 M HA -0.062 4.419 4.480 0.001 0.000 0.265 48 M C 2.031 178.311 176.300 -0.033 0.000 1.066 48 M CA 1.770 57.053 55.300 -0.029 0.000 1.127 48 M CB -1.245 31.340 32.600 -0.025 0.000 1.379 48 M HN 0.159 nan 8.290 nan 0.000 0.420 49 T N -2.925 111.606 114.554 -0.039 0.000 3.100 49 T HA 0.191 4.542 4.350 0.001 0.000 0.253 49 T C 1.124 175.795 174.700 -0.049 0.000 1.118 49 T CA -0.235 61.840 62.100 -0.042 0.000 1.058 49 T CB -0.146 68.694 68.868 -0.046 0.000 0.953 49 T HN 0.379 nan 8.240 nan 0.000 0.515 50 L N 1.780 122.973 121.223 -0.051 0.000 3.678 50 L HA -0.223 4.118 4.340 0.001 0.000 0.425 50 L C 0.198 177.023 176.870 -0.074 0.000 1.240 50 L CA 0.583 55.389 54.840 -0.058 0.000 0.876 50 L CB -1.953 40.077 42.059 -0.048 0.000 1.766 50 L HN 0.848 nan 8.230 nan 0.000 0.917 51 S N -2.863 112.785 115.700 -0.087 0.000 2.672 51 S HA 0.498 4.969 4.470 0.001 0.000 0.271 51 S C 0.206 174.725 174.600 -0.136 0.000 1.171 51 S CA -0.258 57.876 58.200 -0.111 0.000 0.817 51 S CB 1.578 64.721 63.200 -0.095 0.000 1.150 51 S HN 0.194 nan 8.310 nan 0.000 0.478 52 D N -0.028 120.268 120.400 -0.173 0.000 2.339 52 D HA 0.186 4.826 4.640 0.001 0.000 0.217 52 D C 1.684 177.896 176.300 -0.147 0.000 1.050 52 D CA 0.603 54.480 54.000 -0.205 0.000 0.856 52 D CB -0.878 39.737 40.800 -0.309 0.000 0.922 52 D HN 0.711 nan 8.370 nan 0.000 0.518 53 G N 1.988 110.720 108.800 -0.114 0.000 2.574 53 G HA2 -0.277 3.684 3.960 0.001 0.000 0.220 53 G HA3 -0.277 3.684 3.960 0.001 0.000 0.220 53 G C -0.537 174.321 174.900 -0.070 0.000 1.173 53 G CA 0.849 45.898 45.100 -0.084 0.000 0.772 53 G HN 0.365 nan 8.290 nan 0.000 0.585 54 P HA -0.009 nan 4.420 nan 0.000 0.220 54 P C 2.000 179.271 177.300 -0.047 0.000 1.148 54 P CA 0.407 63.477 63.100 -0.049 0.000 0.803 54 P CB -0.048 31.625 31.700 -0.045 0.000 0.782 55 L N -0.997 120.187 121.223 -0.066 0.000 2.044 55 L HA -0.103 4.238 4.340 0.001 0.000 0.205 55 L C 2.069 178.909 176.870 -0.050 0.000 1.075 55 L CA 1.476 56.282 54.840 -0.057 0.000 0.747 55 L CB -0.623 41.382 42.059 -0.091 0.000 0.903 55 L HN -0.051 nan 8.230 nan 0.000 0.435 56 L N -0.427 120.754 121.223 -0.070 0.000 2.083 56 L HA -0.244 4.097 4.340 0.001 0.000 0.209 56 L C 2.237 179.088 176.870 -0.033 0.000 1.083 56 L CA 1.149 55.955 54.840 -0.057 0.000 0.752 56 L CB -0.851 41.165 42.059 -0.071 0.000 0.899 56 L HN 0.293 nan 8.230 nan 0.000 0.433 57 D N 0.005 120.385 120.400 -0.033 0.000 2.149 57 D HA -0.205 4.436 4.640 0.001 0.000 0.198 57 D C 2.268 178.562 176.300 -0.011 0.000 0.990 57 D CA 1.133 55.120 54.000 -0.021 0.000 0.839 57 D CB -0.086 40.701 40.800 -0.022 0.000 0.948 57 D HN 0.133 nan 8.370 nan 0.000 0.460 58 R N 0.742 121.236 120.500 -0.011 0.000 2.090 58 R HA 0.056 4.397 4.340 0.001 0.000 0.228 58 R C 2.235 178.540 176.300 0.009 0.000 1.110 58 R CA 0.721 56.821 56.100 -0.000 0.000 0.973 58 R CB -0.670 29.631 30.300 0.001 0.000 0.869 58 R HN 0.155 nan 8.270 nan 0.000 0.440 59 L N 0.609 121.837 121.223 0.007 0.000 2.275 59 L HA -0.049 4.292 4.340 0.001 0.000 0.215 59 L C 1.564 178.447 176.870 0.021 0.000 1.119 59 L CA 0.772 55.623 54.840 0.020 0.000 0.790 59 L CB -0.423 41.644 42.059 0.013 0.000 0.919 59 L HN 0.258 nan 8.230 nan 0.000 0.443 60 N N -0.227 118.479 118.700 0.010 0.000 2.494 60 N HA -0.035 4.706 4.740 0.001 0.000 0.182 60 N C 0.530 176.050 175.510 0.017 0.000 1.076 60 N CA 0.289 53.347 53.050 0.013 0.000 0.908 60 N CB 0.188 38.677 38.487 0.003 0.000 0.967 60 N HN 0.474 nan 8.380 nan 0.000 0.449 61 Q N 1.348 121.157 119.800 0.016 0.000 2.474 61 Q HA 0.105 4.446 4.340 0.001 0.000 0.256 61 Q C -2.126 173.888 176.000 0.024 0.000 1.048 61 Q CA -1.039 54.774 55.803 0.016 0.000 0.922 61 Q CB -0.037 28.708 28.738 0.013 0.000 1.288 61 Q HN 0.201 nan 8.270 nan 0.000 0.484 62 P HA 0.076 nan 4.420 nan 0.000 0.275 62 P C -0.921 176.398 177.300 0.032 0.000 1.227 62 P CA -0.031 63.088 63.100 0.032 0.000 0.781 62 P CB 0.758 32.475 31.700 0.029 0.000 0.906 63 V N 4.412 124.357 119.914 0.051 0.000 2.350 63 V HA 0.201 4.322 4.120 0.001 0.000 0.285 63 V C 0.971 177.115 176.094 0.084 0.000 1.014 63 V CA -0.314 62.008 62.300 0.036 0.000 0.831 63 V CB 0.795 32.646 31.823 0.046 0.000 1.000 63 V HN 0.528 nan 8.190 nan 0.000 0.433 64 N N 3.638 122.364 118.700 0.044 0.000 2.250 64 N HA 0.095 4.836 4.740 0.001 0.000 0.190 64 N C 0.169 175.756 175.510 0.128 0.000 1.116 64 N CA 0.182 53.291 53.050 0.098 0.000 0.881 64 N CB 0.736 39.257 38.487 0.057 0.000 1.006 64 N HN 0.869 nan 8.380 nan 0.000 0.491 65 N N -1.200 117.476 118.700 -0.041 0.000 2.934 65 N HA 0.187 4.928 4.740 0.001 0.000 0.253 65 N C 0.407 175.618 175.510 -0.498 0.000 1.466 65 N CA -0.735 52.263 53.050 -0.087 0.000 0.858 65 N CB 0.782 39.260 38.487 -0.014 0.000 1.459 65 N HN -0.271 nan 8.380 nan 0.000 0.532 66 I N 0.157 120.533 120.570 -0.323 0.000 2.194 66 I HA -0.197 3.974 4.170 0.001 0.000 0.246 66 I C 1.565 177.540 176.117 -0.236 0.000 1.093 66 I CA 1.777 62.880 61.300 -0.328 0.000 1.355 66 I CB -0.295 37.694 38.000 -0.018 0.000 1.046 66 I HN 0.559 nan 8.210 nan 0.000 0.413 67 E N 0.340 120.455 120.200 -0.141 0.000 2.153 67 E HA -0.204 4.146 4.350 0.001 0.000 0.194 67 E C 1.877 178.418 176.600 -0.099 0.000 0.988 67 E CA 1.205 57.552 56.400 -0.088 0.000 0.811 67 E CB -0.480 29.191 29.700 -0.049 0.000 0.746 67 E HN 0.573 nan 8.360 nan 0.000 0.466 68 D N 0.628 120.943 120.400 -0.142 0.000 2.144 68 D HA -0.085 4.555 4.640 0.001 0.000 0.200 68 D C 1.830 178.062 176.300 -0.113 0.000 0.978 68 D CA 1.320 55.253 54.000 -0.111 0.000 0.833 68 D CB -0.095 40.637 40.800 -0.113 0.000 0.961 68 D HN 0.143 nan 8.370 nan 0.000 0.470 69 A N 1.196 123.886 122.820 -0.216 0.000 1.898 69 A HA -0.186 4.135 4.320 0.001 0.000 0.216 69 A C 2.066 179.642 177.584 -0.012 0.000 1.181 69 A CA 1.320 53.279 52.037 -0.129 0.000 0.620 69 A CB -0.316 18.534 19.000 -0.250 0.000 0.819 69 A HN 0.139 nan 8.150 nan 0.000 0.442 70 K N -0.723 119.657 120.400 -0.032 0.000 2.097 70 K HA -0.120 4.201 4.320 0.001 0.000 0.206 70 K C 2.306 178.925 176.600 0.032 0.000 1.049 70 K CA 1.424 57.719 56.287 0.013 0.000 0.933 70 K CB -0.171 32.324 32.500 -0.009 0.000 0.717 70 K HN 0.348 nan 8.250 nan 0.000 0.442 71 R N 0.245 120.752 120.500 0.011 0.000 2.120 71 R HA 0.003 4.344 4.340 0.001 0.000 0.234 71 R C 2.345 178.672 176.300 0.045 0.000 1.123 71 R CA 1.060 57.175 56.100 0.024 0.000 0.975 71 R CB 0.029 30.333 30.300 0.007 0.000 0.866 71 R HN 0.158 nan 8.270 nan 0.000 0.446 72 M N 0.027 119.656 119.600 0.050 0.000 2.132 72 M HA -0.157 4.324 4.480 0.001 0.000 0.263 72 M C 2.227 178.595 176.300 0.114 0.000 1.065 72 M CA 1.562 56.907 55.300 0.075 0.000 1.122 72 M CB -0.468 32.181 32.600 0.082 0.000 1.365 72 M HN 0.181 nan 8.290 nan 0.000 0.411 73 I N 0.045 120.698 120.570 0.138 0.000 2.179 73 I HA -0.245 3.926 4.170 0.001 0.000 0.242 73 I C 2.618 178.846 176.117 0.185 0.000 1.088 73 I CA 1.236 62.651 61.300 0.191 0.000 1.357 73 I CB -0.596 37.522 38.000 0.197 0.000 1.051 73 I HN 0.204 nan 8.210 nan 0.000 0.409 74 A N 0.608 123.512 122.820 0.140 0.000 1.933 74 A HA -0.212 4.109 4.320 0.001 0.000 0.218 74 A C 2.273 179.912 177.584 0.093 0.000 1.175 74 A CA 1.514 53.627 52.037 0.127 0.000 0.628 74 A CB -0.680 18.373 19.000 0.089 0.000 0.814 74 A HN 0.375 nan 8.150 nan 0.000 0.444 75 I N -0.109 120.507 120.570 0.077 0.000 2.252 75 I HA -0.156 4.015 4.170 0.001 0.000 0.245 75 I C 2.481 178.638 176.117 0.067 0.000 1.102 75 I CA 1.920 63.256 61.300 0.059 0.000 1.385 75 I CB -0.278 37.751 38.000 0.048 0.000 1.064 75 I HN 0.226 nan 8.210 nan 0.000 0.414 76 S N 0.831 116.586 115.700 0.092 0.000 2.368 76 S HA -0.177 4.294 4.470 0.001 0.000 0.225 76 S C 2.201 176.834 174.600 0.055 0.000 1.030 76 S CA 1.280 59.547 58.200 0.111 0.000 0.999 76 S CB -0.756 62.536 63.200 0.153 0.000 0.844 76 S HN 0.653 nan 8.310 nan 0.000 0.459 77 A N 1.818 124.655 122.820 0.027 0.000 1.858 77 A HA -0.131 4.190 4.320 0.001 0.000 0.216 77 A C 2.063 179.591 177.584 -0.092 0.000 1.190 77 A CA 1.530 53.505 52.037 -0.103 0.000 0.617 77 A CB -0.472 18.530 19.000 0.004 0.000 0.827 77 A HN 0.432 nan 8.150 nan 0.000 0.443 78 K N -0.514 119.878 120.400 -0.014 0.000 2.148 78 K HA -0.026 4.294 4.320 0.001 0.000 0.204 78 K C 1.832 178.425 176.600 -0.012 0.000 1.050 78 K CA 1.192 57.469 56.287 -0.018 0.000 0.942 78 K CB -0.245 32.260 32.500 0.009 0.000 0.724 78 K HN 0.318 nan 8.250 nan 0.000 0.446 79 V N 1.229 121.156 119.914 0.021 0.000 2.358 79 V HA -0.222 3.899 4.120 0.001 0.000 0.246 79 V C 2.318 178.464 176.094 0.088 0.000 1.047 79 V CA 1.918 64.249 62.300 0.052 0.000 1.035 79 V CB -0.536 31.334 31.823 0.078 0.000 0.658 79 V HN 0.327 nan 8.190 nan 0.000 0.452 80 A N 1.488 124.353 122.820 0.075 0.000 1.908 80 A HA -0.283 4.038 4.320 0.001 0.000 0.218 80 A C 2.310 179.851 177.584 -0.073 0.000 1.181 80 A CA 2.420 54.468 52.037 0.017 0.000 0.627 80 A CB -0.478 18.319 19.000 -0.340 0.000 0.818 80 A HN 0.725 nan 8.150 nan 0.000 0.445 81 R N -0.468 119.953 120.500 -0.131 0.000 2.062 81 R HA -0.052 4.288 4.340 0.001 0.000 0.229 81 R C 1.205 177.458 176.300 -0.079 0.000 1.128 81 R CA 1.729 57.738 56.100 -0.152 0.000 0.960 81 R CB -0.747 29.442 30.300 -0.185 0.000 0.855 81 R HN 0.271 nan 8.270 nan 0.000 0.432 82 D N 0.448 120.821 120.400 -0.044 0.000 2.219 82 D HA -0.090 4.550 4.640 0.001 0.000 0.205 82 D C 1.679 177.973 176.300 -0.010 0.000 0.970 82 D CA 0.769 54.754 54.000 -0.026 0.000 0.851 82 D CB -0.100 40.689 40.800 -0.017 0.000 0.943 82 D HN 0.237 nan 8.370 nan 0.000 0.488 83 I N 0.109 120.687 120.570 0.014 0.000 2.676 83 I HA 0.088 4.259 4.170 0.001 0.000 0.259 83 I C 0.784 176.913 176.117 0.020 0.000 1.194 83 I CA 0.776 62.089 61.300 0.022 0.000 1.473 83 I CB -0.227 37.805 38.000 0.053 0.000 1.096 83 I HN 0.093 nan 8.210 nan 0.000 0.443 84 G N 0.709 109.519 108.800 0.016 0.000 2.785 84 G HA2 -0.198 3.763 3.960 0.001 0.000 0.686 84 G HA3 -0.198 3.763 3.960 0.001 0.000 0.686 84 G C 0.503 175.424 174.900 0.034 0.000 1.155 84 G CA 0.003 45.107 45.100 0.006 0.000 0.760 84 G HN 0.546 nan 8.290 nan 0.000 0.624 85 E N 0.759 120.965 120.200 0.010 0.000 2.338 85 E HA -0.046 4.305 4.350 0.001 0.000 0.197 85 E C 2.040 178.668 176.600 0.046 0.000 1.007 85 E CA 0.827 57.243 56.400 0.027 0.000 0.849 85 E CB 0.064 29.758 29.700 -0.010 0.000 0.774 85 E HN 0.498 nan 8.360 nan 0.000 0.506 86 R N 1.056 121.573 120.500 0.028 0.000 2.189 86 R HA 0.090 4.431 4.340 0.001 0.000 0.218 86 R C 0.429 176.739 176.300 0.018 0.000 1.074 86 R CA 0.294 56.406 56.100 0.020 0.000 0.991 86 R CB -0.071 30.233 30.300 0.006 0.000 0.883 86 R HN 0.070 nan 8.270 nan 0.000 0.457 87 S N 1.931 117.645 115.700 0.023 0.000 2.575 87 S HA -0.043 4.427 4.470 0.001 0.000 0.295 87 S C 0.316 174.897 174.600 -0.032 0.000 1.267 87 S CA 0.355 58.547 58.200 -0.014 0.000 1.074 87 S CB 0.435 63.625 63.200 -0.017 0.000 0.829 87 S HN 0.204 nan 8.310 nan 0.000 0.497 88 E N 2.184 122.336 120.200 -0.079 0.000 2.368 88 E HA 0.168 4.519 4.350 0.001 0.000 0.283 88 E C -0.451 176.028 176.600 -0.202 0.000 1.476 88 E CA -0.067 56.275 56.400 -0.095 0.000 1.786 88 E CB -0.103 29.555 29.700 -0.070 0.000 1.518 88 E HN 0.547 nan 8.360 nan 0.000 0.456 89 I N 1.354 121.709 120.570 -0.358 0.000 2.441 89 I HA 0.105 4.276 4.170 0.001 0.000 0.287 89 I C 0.805 176.519 176.117 -0.672 0.000 1.049 89 I CA -0.336 60.564 61.300 -0.666 0.000 1.381 89 I CB 0.747 37.986 38.000 -1.268 0.000 1.409 89 I HN 0.027 nan 8.210 nan 0.000 0.523 90 R N 5.703 125.918 120.500 -0.475 0.000 2.893 90 R HA 0.053 4.394 4.340 0.001 0.000 0.243 90 R C 0.136 176.220 176.300 -0.360 0.000 1.481 90 R CA -0.075 55.849 56.100 -0.293 0.000 1.250 90 R CB -0.010 30.183 30.300 -0.178 0.000 1.213 90 R HN 0.696 nan 8.270 nan 0.000 0.609 91 W N 1.186 122.309 121.300 -0.294 0.000 2.321 91 W HA -0.234 4.427 4.660 0.001 0.000 0.285 91 W C 1.535 177.564 176.519 -0.817 0.000 1.213 91 W CA 0.932 57.897 57.345 -0.634 0.000 1.205 91 W CB 0.043 29.107 29.460 -0.660 0.000 1.134 91 W HN 0.493 nan 8.180 nan 0.000 0.549 92 E N 0.369 120.503 120.200 -0.109 0.000 2.153 92 E HA -0.205 4.146 4.350 0.001 0.000 0.194 92 E C 1.616 178.212 176.600 -0.006 0.000 0.988 92 E CA 1.719 58.168 56.400 0.082 0.000 0.811 92 E CB -0.674 29.111 29.700 0.143 0.000 0.746 92 E HN 0.407 nan 8.360 nan 0.000 0.466 93 E N 0.610 120.750 120.200 -0.100 0.000 2.072 93 E HA -0.094 4.257 4.350 0.001 0.000 0.191 93 E C 2.108 178.637 176.600 -0.118 0.000 0.985 93 E CA 1.152 57.499 56.400 -0.089 0.000 0.801 93 E CB -0.125 29.505 29.700 -0.118 0.000 0.750 93 E HN 0.110 nan 8.360 nan 0.000 0.452 94 S N 0.655 116.220 115.700 -0.225 0.000 2.368 94 S HA -0.106 4.364 4.470 0.001 0.000 0.225 94 S C 1.685 176.204 174.600 -0.135 0.000 1.030 94 S CA 0.919 59.001 58.200 -0.198 0.000 0.999 94 S CB -0.237 62.820 63.200 -0.238 0.000 0.844 94 S HN 0.160 nan 8.310 nan 0.000 0.459 95 F N 2.163 122.030 119.950 -0.139 0.000 2.134 95 F HA -0.090 4.438 4.527 0.001 0.000 0.299 95 F C 2.779 178.311 175.800 -0.446 0.000 1.097 95 F CA 0.786 58.501 58.000 -0.476 0.000 1.264 95 F CB -1.798 37.008 39.000 -0.323 0.000 1.001 95 F HN 0.134 nan 8.300 nan 0.000 0.479 96 T N 0.846 115.430 114.554 0.051 0.000 2.720 96 T HA -0.173 4.178 4.350 0.001 0.000 0.268 96 T C 2.240 176.982 174.700 0.069 0.000 1.037 96 T CA 1.587 63.747 62.100 0.101 0.000 1.144 96 T CB -0.445 68.475 68.868 0.088 0.000 0.864 96 T HN 0.168 nan 8.240 nan 0.000 0.444 97 I N 0.433 121.013 120.570 0.017 0.000 2.233 97 I HA -0.079 4.092 4.170 0.001 0.000 0.243 97 I C 2.445 178.588 176.117 0.044 0.000 1.093 97 I CA 0.848 62.163 61.300 0.026 0.000 1.380 97 I CB -0.408 37.592 38.000 0.000 0.000 1.067 97 I HN 0.194 nan 8.210 nan 0.000 0.413 98 L N 0.441 121.663 121.223 -0.001 0.000 1.990 98 L HA -0.285 4.056 4.340 0.001 0.000 0.213 98 L C 2.664 179.651 176.870 0.195 0.000 1.072 98 L CA 2.083 56.948 54.840 0.042 0.000 0.755 98 L CB -0.347 41.681 42.059 -0.051 0.000 0.889 98 L HN 0.134 nan 8.230 nan 0.000 0.432 99 F N -0.090 119.974 119.950 0.189 0.000 2.234 99 F HA -0.154 4.373 4.527 0.001 0.000 0.299 99 F C 2.753 178.559 175.800 0.011 0.000 1.087 99 F CA 1.054 59.132 58.000 0.129 0.000 1.340 99 F CB -1.073 38.048 39.000 0.202 0.000 1.031 99 F HN 0.140 nan 8.300 nan 0.000 0.500 100 R N -0.261 120.367 120.500 0.212 0.000 2.096 100 R HA -0.172 4.169 4.340 0.001 0.000 0.235 100 R C 1.956 178.304 176.300 0.079 0.000 1.127 100 R CA 1.380 57.546 56.100 0.109 0.000 0.968 100 R CB -0.029 30.323 30.300 0.087 0.000 0.861 100 R HN 0.105 nan 8.270 nan 0.000 0.440 101 M N 0.165 119.829 119.600 0.107 0.000 2.334 101 M HA 0.002 4.483 4.480 0.001 0.000 0.266 101 M C 2.048 178.439 176.300 0.151 0.000 1.082 101 M CA 1.131 56.497 55.300 0.109 0.000 1.141 101 M CB -0.084 32.576 32.600 0.100 0.000 1.380 101 M HN 0.326 nan 8.290 nan 0.000 0.440 102 I N -3.941 116.724 120.570 0.159 0.000 4.154 102 I HA 0.206 4.377 4.170 0.001 0.000 0.334 102 I C 1.649 177.716 176.117 -0.082 0.000 1.371 102 I CA 0.081 61.508 61.300 0.211 0.000 1.110 102 I CB -0.172 37.992 38.000 0.273 0.000 1.085 102 I HN 0.104 nan 8.210 nan 0.000 0.398 103 E N 2.486 122.448 120.200 -0.398 0.000 2.114 103 E HA -0.294 4.057 4.350 0.001 0.000 0.199 103 E C 2.007 178.157 176.600 -0.751 0.000 1.008 103 E CA 2.856 58.599 56.400 -1.094 0.000 0.810 103 E CB -0.077 29.279 29.700 -0.573 0.000 0.739 103 E HN 0.701 nan 8.360 nan 0.000 0.456 104 T N -2.227 112.104 114.554 -0.371 0.000 3.007 104 T HA -0.143 4.208 4.350 0.001 0.000 0.270 104 T C 1.228 175.717 174.700 -0.352 0.000 1.107 104 T CA 0.929 62.822 62.100 -0.344 0.000 1.118 104 T CB -0.381 68.259 68.868 -0.381 0.000 0.889 104 T HN 0.271 nan 8.240 nan 0.000 0.506 105 Y N -0.392 119.864 120.300 -0.075 0.000 2.466 105 Y HA 0.369 4.920 4.550 0.001 0.000 0.272 105 Y C 1.668 177.678 175.900 0.183 0.000 1.169 105 Y CA -1.291 56.838 58.100 0.048 0.000 1.285 105 Y CB -0.337 38.163 38.460 0.067 0.000 1.078 105 Y HN 0.058 nan 8.280 nan 0.000 0.523 106 F N 1.000 121.017 119.950 0.110 0.000 2.063 106 F HA -0.302 4.226 4.527 0.001 0.000 0.298 106 F C 1.953 177.782 175.800 0.048 0.000 1.109 106 F CA 1.324 59.360 58.000 0.060 0.000 1.212 106 F CB -1.047 37.949 39.000 -0.006 0.000 0.973 106 F HN 0.135 nan 8.300 nan 0.000 0.480 107 D N 0.098 120.633 120.400 0.224 0.000 2.104 107 D HA -0.160 4.481 4.640 0.001 0.000 0.194 107 D C 1.951 178.318 176.300 0.112 0.000 0.994 107 D CA 1.525 55.595 54.000 0.116 0.000 0.830 107 D CB -0.473 40.364 40.800 0.062 0.000 0.959 107 D HN 0.265 nan 8.370 nan 0.000 0.452 108 D N 0.090 120.572 120.400 0.135 0.000 2.144 108 D HA -0.072 4.569 4.640 0.001 0.000 0.200 108 D C 2.416 178.792 176.300 0.127 0.000 0.978 108 D CA 0.284 54.362 54.000 0.129 0.000 0.833 108 D CB -0.193 40.710 40.800 0.172 0.000 0.961 108 D HN 0.232 nan 8.370 nan 0.000 0.470 109 L N 0.188 121.514 121.223 0.171 0.000 2.017 109 L HA -0.179 4.162 4.340 0.001 0.000 0.208 109 L C 2.614 179.536 176.870 0.087 0.000 1.073 109 L CA 0.868 55.786 54.840 0.130 0.000 0.745 109 L CB -0.297 41.878 42.059 0.193 0.000 0.894 109 L HN 0.028 nan 8.230 nan 0.000 0.432 110 M N -0.063 119.609 119.600 0.121 0.000 2.065 110 M HA -0.250 4.231 4.480 0.001 0.000 0.259 110 M C 2.191 178.573 176.300 0.137 0.000 1.069 110 M CA 1.984 57.382 55.300 0.163 0.000 1.110 110 M CB -0.153 32.514 32.600 0.113 0.000 1.328 110 M HN 0.092 nan 8.290 nan 0.000 0.405 111 I N -0.294 120.328 120.570 0.086 0.000 2.179 111 I HA -0.323 3.848 4.170 0.001 0.000 0.242 111 I C 2.308 178.442 176.117 0.029 0.000 1.088 111 I CA 1.678 63.014 61.300 0.060 0.000 1.357 111 I CB -0.876 37.152 38.000 0.047 0.000 1.051 111 I HN 0.473 nan 8.210 nan 0.000 0.409 112 D N 1.069 121.478 120.400 0.016 0.000 2.144 112 D HA -0.167 4.474 4.640 0.001 0.000 0.199 112 D C 2.252 178.499 176.300 -0.089 0.000 0.984 112 D CA 1.418 55.406 54.000 -0.019 0.000 0.834 112 D CB 0.215 41.012 40.800 -0.005 0.000 0.955 112 D HN 0.307 nan 8.370 nan 0.000 0.465 113 L N -0.979 120.141 121.223 -0.172 0.000 2.145 113 L HA -0.075 4.266 4.340 0.001 0.000 0.201 113 L C 1.148 177.699 176.870 -0.531 0.000 1.075 113 L CA 0.535 55.112 54.840 -0.439 0.000 0.773 113 L CB -0.075 41.536 42.059 -0.746 0.000 0.936 113 L HN 0.004 nan 8.230 nan 0.000 0.451 114 Y N -0.184 120.108 120.300 -0.013 0.000 2.751 114 Y HA 0.395 4.946 4.550 0.001 0.000 0.289 114 Y C 0.902 176.794 175.900 -0.013 0.000 1.110 114 Y CA -0.807 57.283 58.100 -0.018 0.000 1.251 114 Y CB -0.022 38.423 38.460 -0.026 0.000 1.178 114 Y HN -0.088 nan 8.280 nan 0.000 0.540 115 G N 0.299 109.139 108.800 0.066 0.000 2.348 115 G HA2 0.511 4.472 3.960 0.001 0.000 0.312 115 G HA3 0.511 4.472 3.960 0.001 0.000 0.312 115 G C -0.019 174.900 174.900 0.031 0.000 1.126 115 G CA -0.081 45.048 45.100 0.049 0.000 0.865 115 G HN 0.353 nan 8.290 nan 0.000 0.474 116 E N 0.000 120.218 120.200 0.030 0.000 2.725 116 E HA 0.000 4.351 4.350 0.001 0.000 0.291 116 E CA 0.000 56.412 56.400 0.020 0.000 0.976 116 E CB 0.000 29.711 29.700 0.018 0.000 0.812 116 E HN 0.000 nan 8.360 nan 0.000 0.440