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 2ar5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDGRIKEVSV FTYHKKYNPD KHYIYVVRIL REGQIEPSFV FRTFDEFQEL DATA SEQUENCE HNKLSIIFPL WKLPGFPNRM VLGRTHIKDV AAKRKIELNS YLQSLMNAST DATA SEQUENCE DVAECDLVCT FFHGSHH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 D N 0.591 120.965 120.400 -0.043 0.000 2.358 2 D HA 0.498 5.140 4.640 0.003 0.000 0.287 2 D C 0.938 177.219 176.300 -0.032 0.000 1.181 2 D CA -0.165 53.814 54.000 -0.036 0.000 1.103 2 D CB -0.126 40.650 40.800 -0.041 0.000 1.168 2 D HN 0.214 nan 8.370 nan 0.000 0.552 3 G N -0.278 108.506 108.800 -0.028 0.000 2.744 3 G HA2 -0.118 3.843 3.960 0.003 0.000 0.257 3 G HA3 -0.118 3.843 3.960 0.003 0.000 0.257 3 G C 0.916 175.796 174.900 -0.033 0.000 1.244 3 G CA -0.137 44.949 45.100 -0.023 0.000 0.916 3 G HN 0.316 nan 8.290 nan 0.000 0.564 4 R N -0.961 119.524 120.500 -0.025 0.000 2.153 4 R HA -0.161 4.181 4.340 0.003 0.000 0.252 4 R C 0.676 176.941 176.300 -0.058 0.000 1.158 4 R CA 0.836 56.918 56.100 -0.031 0.000 0.975 4 R CB -0.433 29.860 30.300 -0.011 0.000 0.871 4 R HN 0.370 nan 8.270 nan 0.000 0.450 5 I N 1.501 122.021 120.570 -0.084 0.000 2.598 5 I HA -0.073 4.099 4.170 0.003 0.000 0.284 5 I C 1.422 177.464 176.117 -0.125 0.000 1.140 5 I CA 0.742 61.954 61.300 -0.147 0.000 1.420 5 I CB 1.257 39.112 38.000 -0.242 0.000 1.387 5 I HN 0.041 nan 8.210 nan 0.000 0.553 6 K N 4.711 125.037 120.400 -0.124 0.000 2.335 6 K HA 0.258 4.580 4.320 0.003 0.000 0.195 6 K C -0.258 176.283 176.600 -0.100 0.000 1.058 6 K CA 0.525 56.755 56.287 -0.095 0.000 0.988 6 K CB 0.560 33.015 32.500 -0.075 0.000 0.880 6 K HN 0.672 nan 8.250 nan 0.000 0.513 7 E N 0.356 120.477 120.200 -0.133 0.000 2.321 7 E HA 0.282 4.634 4.350 0.003 0.000 0.278 7 E C -2.020 174.476 176.600 -0.172 0.000 0.902 7 E CA -0.743 55.588 56.400 -0.115 0.000 0.758 7 E CB 2.806 32.456 29.700 -0.083 0.000 1.213 7 E HN -0.062 nan 8.360 nan 0.000 0.426 8 V N 1.480 121.311 119.914 -0.138 0.000 3.007 8 V HA 0.876 4.998 4.120 0.003 0.000 0.311 8 V C -1.598 174.504 176.094 0.013 0.000 1.120 8 V CA -0.237 61.987 62.300 -0.128 0.000 0.980 8 V CB 2.146 33.840 31.823 -0.215 0.000 1.033 8 V HN 0.888 nan 8.190 nan 0.000 0.429 9 S N 3.143 118.894 115.700 0.085 0.000 2.567 9 S HA 0.575 5.047 4.470 0.003 0.000 0.270 9 S C -1.336 173.421 174.600 0.262 0.000 1.152 9 S CA -0.689 57.610 58.200 0.166 0.000 0.835 9 S CB 1.338 64.630 63.200 0.154 0.000 1.115 9 S HN 0.967 nan 8.310 nan 0.000 0.459 10 V N 3.571 123.657 119.914 0.285 0.000 2.372 10 V HA 0.276 4.398 4.120 0.003 0.000 0.261 10 V C 0.768 177.076 176.094 0.356 0.000 1.055 10 V CA -0.195 62.317 62.300 0.353 0.000 0.930 10 V CB -0.230 31.773 31.823 0.299 0.000 1.031 10 V HN 0.887 nan 8.190 nan 0.000 0.479 11 F N 4.385 124.477 119.950 0.236 0.000 2.187 11 F HA 0.135 4.664 4.527 0.003 0.000 0.295 11 F C 1.178 177.083 175.800 0.174 0.000 1.091 11 F CA 1.863 59.986 58.000 0.205 0.000 1.308 11 F CB 0.443 39.609 39.000 0.277 0.000 1.030 11 F HN 0.571 nan 8.300 nan 0.000 0.487 12 T N -2.365 112.317 114.554 0.213 0.000 2.661 12 T HA 0.423 4.775 4.350 0.003 0.000 0.305 12 T C -2.206 172.657 174.700 0.272 0.000 1.535 12 T CA -0.003 62.134 62.100 0.061 0.000 1.000 12 T CB 0.483 69.247 68.868 -0.173 0.000 1.811 12 T HN 0.197 nan 8.240 nan 0.000 0.471 13 Y N 0.247 120.635 120.300 0.146 0.000 2.656 13 Y HA 0.857 5.408 4.550 0.003 0.000 0.334 13 Y C -0.983 175.038 175.900 0.202 0.000 1.179 13 Y CA -1.148 56.996 58.100 0.074 0.000 1.050 13 Y CB 0.981 39.292 38.460 -0.247 0.000 1.308 13 Y HN 0.956 nan 8.280 nan 0.000 0.456 14 H N 0.424 119.622 119.070 0.213 0.000 3.037 14 H HA 0.829 5.387 4.556 0.003 0.000 0.355 14 H C -1.335 174.010 175.328 0.029 0.000 1.263 14 H CA -1.083 55.065 56.048 0.167 0.000 1.129 14 H CB 2.401 32.194 29.762 0.052 0.000 1.861 14 H HN 0.914 nan 8.280 nan 0.000 0.546 15 K N -0.709 119.524 120.400 -0.279 0.000 7.718 15 K HA 0.235 4.556 4.320 0.003 0.000 0.939 15 K C -1.228 174.690 176.600 -1.138 0.000 0.881 15 K CA 0.227 56.143 56.287 -0.617 0.000 1.002 15 K CB -0.958 31.107 32.500 -0.725 0.000 1.930 15 K HN 1.537 nan 8.250 nan 0.000 0.951 16 K N -0.260 119.618 120.400 -0.870 0.000 6.451 16 K HA -0.103 4.219 4.320 0.003 0.000 0.695 16 K C -1.779 174.350 176.600 -0.785 0.000 1.739 16 K CA 1.793 57.620 56.287 -0.766 0.000 1.661 16 K CB -2.437 29.486 32.500 -0.962 0.000 1.886 16 K HN 0.491 nan 8.250 nan 0.000 0.334 17 Y N 0.108 120.350 120.300 -0.096 0.000 2.615 17 Y HA 0.657 5.209 4.550 0.003 0.000 0.341 17 Y C 0.985 176.878 175.900 -0.012 0.000 1.089 17 Y CA -1.555 56.528 58.100 -0.028 0.000 1.049 17 Y CB 2.007 40.459 38.460 -0.013 0.000 1.296 17 Y HN 0.739 nan 8.280 nan 0.000 0.470 18 N N 1.858 120.688 118.700 0.217 0.000 2.652 18 N HA -0.151 4.591 4.740 0.003 0.000 0.281 18 N C -2.670 172.890 175.510 0.082 0.000 1.084 18 N CA 0.229 53.349 53.050 0.117 0.000 0.775 18 N CB -0.666 37.867 38.487 0.077 0.000 0.923 18 N HN 0.380 nan 8.380 nan 0.000 0.558 19 P HA -0.160 nan 4.420 nan 0.000 0.251 19 P C 0.686 178.008 177.300 0.038 0.000 1.105 19 P CA 1.193 64.326 63.100 0.055 0.000 0.775 19 P CB 0.311 32.052 31.700 0.068 0.000 0.689 20 D N 1.211 121.624 120.400 0.022 0.000 1.478 20 D HA -0.059 4.583 4.640 0.003 0.000 0.685 20 D C 0.355 176.670 176.300 0.024 0.000 0.911 20 D CA 0.417 54.431 54.000 0.023 0.000 1.182 20 D CB -0.258 40.556 40.800 0.023 0.000 2.087 20 D HN -0.006 nan 8.370 nan 0.000 0.404 21 K N -0.106 120.296 120.400 0.003 0.000 2.863 21 K HA 0.328 4.649 4.320 0.003 0.000 0.304 21 K C 0.325 176.954 176.600 0.047 0.000 1.015 21 K CA -0.038 56.278 56.287 0.048 0.000 1.093 21 K CB -0.039 32.456 32.500 -0.008 0.000 1.345 21 K HN 0.617 nan 8.250 nan 0.000 0.500 22 H N -1.713 117.237 119.070 -0.200 0.000 2.980 22 H HA 0.331 4.889 4.556 0.003 0.000 0.367 22 H C -1.157 173.971 175.328 -0.333 0.000 1.206 22 H CA -0.732 55.227 56.048 -0.148 0.000 1.126 22 H CB 0.010 29.769 29.762 -0.004 0.000 1.838 22 H HN 0.325 nan 8.280 nan 0.000 0.552 23 Y N 0.634 120.819 120.300 -0.192 0.000 2.335 23 Y HA 0.372 4.923 4.550 0.002 0.000 0.323 23 Y C 0.607 176.316 175.900 -0.318 0.000 1.224 23 Y CA -0.581 57.306 58.100 -0.356 0.000 1.241 23 Y CB 1.299 39.542 38.460 -0.360 0.000 1.235 23 Y HN 0.463 nan 8.280 nan 0.000 0.492 24 I N 3.106 123.491 120.570 -0.307 0.000 2.509 24 I HA 0.304 4.476 4.170 0.003 0.000 0.293 24 I C -1.623 174.446 176.117 -0.079 0.000 1.020 24 I CA -1.283 59.978 61.300 -0.065 0.000 1.088 24 I CB 1.241 39.243 38.000 0.004 0.000 1.267 24 I HN 0.532 nan 8.210 nan 0.000 0.430 25 Y N 5.677 126.236 120.300 0.432 0.000 2.330 25 Y HA 0.415 4.967 4.550 0.003 0.000 0.336 25 Y C 0.284 176.433 175.900 0.415 0.000 1.036 25 Y CA -0.651 57.721 58.100 0.452 0.000 1.125 25 Y CB 1.652 40.374 38.460 0.438 0.000 1.194 25 Y HN 0.175 nan 8.280 nan 0.000 0.469 26 V N 4.928 125.119 119.914 0.461 0.000 2.383 26 V HA 0.331 4.453 4.120 0.003 0.000 0.275 26 V C -0.296 175.995 176.094 0.329 0.000 1.036 26 V CA -0.823 61.620 62.300 0.238 0.000 0.889 26 V CB 0.934 32.937 31.823 0.300 0.000 0.985 26 V HN 0.505 nan 8.190 nan 0.000 0.459 27 V N 5.860 125.876 119.914 0.170 0.000 2.398 27 V HA 0.487 4.609 4.120 0.003 0.000 0.286 27 V C 0.235 176.337 176.094 0.013 0.000 1.026 27 V CA -0.720 61.711 62.300 0.218 0.000 0.868 27 V CB 1.591 33.577 31.823 0.273 0.000 0.982 27 V HN 0.886 nan 8.190 nan 0.000 0.443 28 R N 5.231 125.708 120.500 -0.039 0.000 2.346 28 R HA 0.611 4.953 4.340 0.003 0.000 0.311 28 R C -1.355 174.726 176.300 -0.366 0.000 0.983 28 R CA -0.552 55.270 56.100 -0.463 0.000 0.880 28 R CB 0.884 31.003 30.300 -0.302 0.000 1.100 28 R HN 0.569 nan 8.270 nan 0.000 0.453 29 I N 5.841 126.105 120.570 -0.510 0.000 2.466 29 I HA 0.305 4.477 4.170 0.003 0.000 0.289 29 I C -0.899 175.007 176.117 -0.352 0.000 1.026 29 I CA -0.999 60.064 61.300 -0.395 0.000 1.078 29 I CB 1.445 39.220 38.000 -0.376 0.000 1.249 29 I HN 0.561 nan 8.210 nan 0.000 0.429 30 L N 7.465 128.530 121.223 -0.263 0.000 2.313 30 L HA 0.561 4.903 4.340 0.003 0.000 0.283 30 L C -0.327 176.447 176.870 -0.158 0.000 1.013 30 L CA -0.129 54.596 54.840 -0.192 0.000 0.816 30 L CB 1.120 43.093 42.059 -0.144 0.000 1.236 30 L HN 0.536 nan 8.230 nan 0.000 0.419 31 R N 2.992 123.417 120.500 -0.125 0.000 2.778 31 R HA 0.330 4.672 4.340 0.003 0.000 0.277 31 R C 0.546 176.807 176.300 -0.066 0.000 0.977 31 R CA -0.685 55.359 56.100 -0.093 0.000 0.950 31 R CB 1.637 31.894 30.300 -0.072 0.000 1.165 31 R HN 0.682 nan 8.270 nan 0.000 0.474 32 E N 0.850 121.019 120.200 -0.052 0.000 2.171 32 E HA -0.185 4.167 4.350 0.003 0.000 0.197 32 E C 1.561 178.143 176.600 -0.030 0.000 0.997 32 E CA 1.705 58.083 56.400 -0.037 0.000 0.810 32 E CB 0.002 29.684 29.700 -0.029 0.000 0.738 32 E HN 0.846 nan 8.360 nan 0.000 0.467 33 G N -0.325 108.459 108.800 -0.027 0.000 2.813 33 G HA2 -0.103 3.859 3.960 0.003 0.000 0.209 33 G HA3 -0.103 3.859 3.960 0.003 0.000 0.209 33 G C 0.500 175.386 174.900 -0.024 0.000 1.150 33 G CA -0.192 44.895 45.100 -0.021 0.000 0.785 33 G HN 0.110 nan 8.290 nan 0.000 0.535 34 Q N -0.606 119.174 119.800 -0.033 0.000 2.297 34 Q HA 0.489 4.830 4.340 0.003 0.000 0.268 34 Q C 0.829 176.809 176.000 -0.033 0.000 1.045 34 Q CA -0.865 54.918 55.803 -0.034 0.000 0.861 34 Q CB 1.384 30.095 28.738 -0.045 0.000 1.344 34 Q HN -0.044 nan 8.270 nan 0.000 0.452 35 I N 0.497 121.052 120.570 -0.025 0.000 2.429 35 I HA 0.058 4.230 4.170 0.003 0.000 0.247 35 I C 0.371 176.474 176.117 -0.024 0.000 1.099 35 I CA 0.958 62.246 61.300 -0.020 0.000 1.422 35 I CB -0.470 37.525 38.000 -0.010 0.000 1.112 35 I HN 0.575 nan 8.210 nan 0.000 0.430 36 E N 2.265 122.452 120.200 -0.022 0.000 2.242 36 E HA 0.334 4.686 4.350 0.003 0.000 0.275 36 E C -2.148 174.412 176.600 -0.066 0.000 1.002 36 E CA -2.438 53.952 56.400 -0.017 0.000 0.841 36 E CB 0.600 30.309 29.700 0.014 0.000 1.109 36 E HN 0.061 nan 8.360 nan 0.000 0.394 37 P HA 0.088 nan 4.420 nan 0.000 0.272 37 P C -0.400 176.697 177.300 -0.338 0.000 1.240 37 P CA -0.228 62.697 63.100 -0.291 0.000 0.791 37 P CB 0.747 32.178 31.700 -0.449 0.000 0.978 38 S N 0.027 115.454 115.700 -0.455 0.000 2.638 38 S HA 0.672 5.143 4.470 0.003 0.000 0.298 38 S C -0.597 173.523 174.600 -0.799 0.000 1.111 38 S CA -0.241 57.727 58.200 -0.386 0.000 1.027 38 S CB 0.303 63.388 63.200 -0.192 0.000 1.064 38 S HN 0.265 nan 8.310 nan 0.000 0.525 39 F N 1.111 120.955 119.950 -0.176 0.000 2.529 39 F HA 0.600 5.129 4.527 0.004 0.000 0.320 39 F C 0.108 175.708 175.800 -0.334 0.000 1.118 39 F CA -0.896 56.927 58.000 -0.294 0.000 0.915 39 F CB 1.574 40.363 39.000 -0.351 0.000 1.161 39 F HN 0.375 nan 8.300 nan 0.000 0.445 40 V N -0.537 119.195 119.914 -0.303 0.000 3.046 40 V HA 0.702 4.824 4.120 0.003 0.000 0.316 40 V C -1.358 174.382 176.094 -0.590 0.000 1.104 40 V CA -1.195 60.886 62.300 -0.364 0.000 1.006 40 V CB 2.306 33.984 31.823 -0.241 0.000 1.058 40 V HN 0.506 nan 8.190 nan 0.000 0.440 41 F N 2.135 122.049 119.950 -0.061 0.000 2.460 41 F HA 0.853 5.382 4.527 0.003 0.000 0.341 41 F C 0.365 176.259 175.800 0.156 0.000 1.130 41 F CA -0.561 57.506 58.000 0.111 0.000 0.962 41 F CB 1.884 40.969 39.000 0.141 0.000 1.171 41 F HN 0.346 nan 8.300 nan 0.000 0.436 42 R N 1.177 121.903 120.500 0.376 0.000 2.564 42 R HA 0.398 4.739 4.340 0.003 0.000 0.284 42 R C -0.370 176.317 176.300 0.645 0.000 1.031 42 R CA -0.714 55.596 56.100 0.351 0.000 0.904 42 R CB 1.890 32.205 30.300 0.025 0.000 1.199 42 R HN 0.741 nan 8.270 nan 0.000 0.443 43 T N -1.394 113.500 114.554 0.567 0.000 2.788 43 T HA 0.132 4.484 4.350 0.003 0.000 0.287 43 T C 1.285 176.457 174.700 0.786 0.000 1.007 43 T CA -0.488 62.014 62.100 0.670 0.000 1.005 43 T CB 0.513 69.690 68.868 0.515 0.000 1.012 43 T HN 0.442 nan 8.240 nan 0.000 0.530 44 F N 1.039 121.337 119.950 0.581 0.000 2.126 44 F HA -0.082 4.447 4.527 0.004 0.000 0.299 44 F C 1.843 177.874 175.800 0.385 0.000 1.096 44 F CA 1.825 60.048 58.000 0.373 0.000 1.255 44 F CB -0.554 38.577 39.000 0.218 0.000 0.997 44 F HN 0.567 nan 8.300 nan 0.000 0.479 45 D N 0.234 120.837 120.400 0.338 0.000 2.178 45 D HA -0.147 4.495 4.640 0.003 0.000 0.202 45 D C 2.143 178.489 176.300 0.076 0.000 0.974 45 D CA 1.306 55.395 54.000 0.149 0.000 0.841 45 D CB -0.298 40.616 40.800 0.190 0.000 0.953 45 D HN 0.498 nan 8.370 nan 0.000 0.478 46 E N -0.605 119.715 120.200 0.200 0.000 2.106 46 E HA -0.121 4.230 4.350 0.003 0.000 0.192 46 E C 1.887 178.579 176.600 0.153 0.000 0.984 46 E CA 0.490 57.004 56.400 0.190 0.000 0.806 46 E CB -0.103 29.754 29.700 0.262 0.000 0.750 46 E HN 0.264 nan 8.360 nan 0.000 0.458 47 F N 1.007 120.994 119.950 0.061 0.000 2.134 47 F HA -0.214 4.315 4.527 0.003 0.000 0.299 47 F C 2.686 178.187 175.800 -0.498 0.000 1.097 47 F CA 1.423 59.334 58.000 -0.148 0.000 1.264 47 F CB -0.277 38.684 39.000 -0.066 0.000 1.001 47 F HN 0.003 nan 8.300 nan 0.000 0.479 48 Q N 0.814 120.328 119.800 -0.477 0.000 2.119 48 Q HA -0.220 4.121 4.340 0.003 0.000 0.201 48 Q C 2.072 177.765 176.000 -0.512 0.000 0.972 48 Q CA 1.944 57.197 55.803 -0.917 0.000 0.847 48 Q CB -0.437 27.940 28.738 -0.603 0.000 0.903 48 Q HN 0.540 nan 8.270 nan 0.000 0.433 49 E N -0.600 119.440 120.200 -0.267 0.000 2.051 49 E HA -0.218 4.133 4.350 0.003 0.000 0.192 49 E C 1.880 178.373 176.600 -0.178 0.000 0.991 49 E CA 1.235 57.538 56.400 -0.163 0.000 0.799 49 E CB -0.258 29.400 29.700 -0.070 0.000 0.748 49 E HN 0.419 nan 8.360 nan 0.000 0.449 50 L N 1.470 122.566 121.223 -0.211 0.000 2.012 50 L HA -0.243 4.098 4.340 0.003 0.000 0.210 50 L C 2.499 179.243 176.870 -0.210 0.000 1.073 50 L CA 2.304 56.997 54.840 -0.245 0.000 0.748 50 L CB -0.882 40.862 42.059 -0.524 0.000 0.891 50 L HN 0.333 nan 8.230 nan 0.000 0.431 51 H N -0.637 118.204 119.070 -0.382 0.000 2.353 51 H HA -0.147 4.411 4.556 0.003 0.000 0.300 51 H C 1.856 177.049 175.328 -0.225 0.000 1.090 51 H CA 1.828 57.690 56.048 -0.311 0.000 1.327 51 H CB 0.193 29.522 29.762 -0.720 0.000 1.383 51 H HN 0.429 nan 8.280 nan 0.000 0.508 52 N N 0.933 119.475 118.700 -0.263 0.000 2.166 52 N HA -0.114 4.627 4.740 0.003 0.000 0.186 52 N C 1.958 177.364 175.510 -0.173 0.000 1.019 52 N CA 1.002 53.935 53.050 -0.194 0.000 0.856 52 N CB -0.176 38.225 38.487 -0.143 0.000 0.993 52 N HN 0.468 nan 8.380 nan 0.000 0.426 53 K N 0.558 120.865 120.400 -0.155 0.000 2.025 53 K HA 0.035 4.357 4.320 0.003 0.000 0.207 53 K C 2.090 178.624 176.600 -0.111 0.000 1.049 53 K CA 0.645 56.863 56.287 -0.116 0.000 0.933 53 K CB -0.221 32.227 32.500 -0.087 0.000 0.714 53 K HN 0.112 nan 8.250 nan 0.000 0.438 54 L N 1.136 122.295 121.223 -0.108 0.000 2.127 54 L HA -0.194 4.148 4.340 0.003 0.000 0.211 54 L C 2.286 179.143 176.870 -0.021 0.000 1.089 54 L CA 1.006 55.849 54.840 0.005 0.000 0.757 54 L CB -0.395 41.652 42.059 -0.021 0.000 0.899 54 L HN 0.127 nan 8.230 nan 0.000 0.434 55 S N -0.137 115.454 115.700 -0.182 0.000 2.399 55 S HA -0.100 4.372 4.470 0.003 0.000 0.231 55 S C 1.945 176.481 174.600 -0.106 0.000 1.022 55 S CA 0.808 58.910 58.200 -0.163 0.000 0.983 55 S CB -0.131 62.943 63.200 -0.211 0.000 0.803 55 S HN 0.242 nan 8.310 nan 0.000 0.480 56 I N 2.134 122.634 120.570 -0.117 0.000 2.208 56 I HA -0.157 4.015 4.170 0.003 0.000 0.245 56 I C 2.179 178.201 176.117 -0.158 0.000 1.097 56 I CA 1.490 62.720 61.300 -0.116 0.000 1.363 56 I CB -1.159 36.776 38.000 -0.107 0.000 1.051 56 I HN 0.419 nan 8.210 nan 0.000 0.413 57 I N -4.287 116.137 120.570 -0.243 0.000 3.462 57 I HA 0.133 4.304 4.170 0.003 0.000 0.290 57 I C 0.348 176.108 176.117 -0.595 0.000 1.236 57 I CA 0.240 61.277 61.300 -0.438 0.000 1.418 57 I CB -0.065 37.580 38.000 -0.591 0.000 1.102 57 I HN -0.232 nan 8.210 nan 0.000 0.441 58 F N 2.848 122.716 119.950 -0.137 0.000 2.508 58 F HA 0.608 5.135 4.527 0.002 0.000 0.325 58 F C -2.313 173.382 175.800 -0.174 0.000 1.090 58 F CA -2.704 55.189 58.000 -0.179 0.000 0.945 58 F CB 1.262 40.126 39.000 -0.226 0.000 1.156 58 F HN -0.248 nan 8.300 nan 0.000 0.463 59 P HA 0.109 nan 4.420 nan 0.000 0.271 59 P C 0.591 177.831 177.300 -0.099 0.000 1.218 59 P CA -0.080 63.004 63.100 -0.026 0.000 0.780 59 P CB 1.030 32.749 31.700 0.032 0.000 0.901 60 L N 1.342 122.576 121.223 0.018 0.000 2.362 60 L HA -0.089 4.252 4.340 0.003 0.000 0.219 60 L C 2.412 179.322 176.870 0.066 0.000 1.134 60 L CA 0.894 55.759 54.840 0.042 0.000 0.807 60 L CB -0.803 41.322 42.059 0.110 0.000 0.927 60 L HN 0.609 nan 8.230 nan 0.000 0.447 61 W N 0.935 122.268 121.300 0.055 0.000 2.392 61 W HA -0.149 4.512 4.660 0.002 0.000 0.279 61 W C 1.447 177.977 176.519 0.019 0.000 1.225 61 W CA 0.504 57.871 57.345 0.038 0.000 1.233 61 W CB -0.626 28.852 29.460 0.031 0.000 1.122 61 W HN 0.112 nan 8.180 nan 0.000 0.561 62 K N 0.696 120.626 120.400 -0.783 0.000 2.418 62 K HA 0.130 4.452 4.320 0.003 0.000 0.195 62 K C 0.837 177.198 176.600 -0.398 0.000 1.035 62 K CA 0.356 56.162 56.287 -0.801 0.000 1.003 62 K CB 0.079 31.976 32.500 -1.005 0.000 0.793 62 K HN 0.151 nan 8.250 nan 0.000 0.494 63 L N 1.368 122.470 121.223 -0.203 0.000 2.334 63 L HA 0.371 4.713 4.340 0.003 0.000 0.270 63 L C -2.309 174.586 176.870 0.042 0.000 1.018 63 L CA -2.600 52.188 54.840 -0.086 0.000 0.811 63 L CB 0.869 42.939 42.059 0.019 0.000 1.271 63 L HN -0.192 nan 8.230 nan 0.000 0.443 64 P HA 0.075 nan 4.420 nan 0.000 0.269 64 P C -0.135 177.334 177.300 0.281 0.000 1.215 64 P CA -0.312 62.857 63.100 0.115 0.000 0.780 64 P CB 0.371 32.045 31.700 -0.044 0.000 0.898 65 G N 1.270 110.184 108.800 0.190 0.000 2.353 65 G HA2 0.180 4.142 3.960 0.003 0.000 0.239 65 G HA3 0.180 4.142 3.960 0.003 0.000 0.239 65 G C -1.011 173.969 174.900 0.134 0.000 1.295 65 G CA -0.128 45.061 45.100 0.149 0.000 0.884 65 G HN 0.401 nan 8.290 nan 0.000 0.537 66 F N 4.673 124.480 119.950 -0.237 0.000 2.436 66 F HA 0.526 5.055 4.527 0.003 0.000 0.340 66 F C -1.573 174.067 175.800 -0.267 0.000 1.113 66 F CA -2.796 54.908 58.000 -0.494 0.000 1.022 66 F CB 2.229 40.544 39.000 -1.143 0.000 1.128 66 F HN 0.302 nan 8.300 nan 0.000 0.466 67 P HA 0.034 nan 4.420 nan 0.000 0.237 67 P C -0.936 176.197 177.300 -0.278 0.000 1.788 67 P CA -0.029 62.774 63.100 -0.496 0.000 1.061 67 P CB -0.093 31.306 31.700 -0.500 0.000 1.967 68 N N 2.510 121.202 118.700 -0.015 0.000 2.514 68 N HA 0.232 4.974 4.740 0.003 0.000 0.277 68 N C 0.277 175.885 175.510 0.164 0.000 1.126 68 N CA 0.204 53.414 53.050 0.267 0.000 0.978 68 N CB 1.051 39.687 38.487 0.249 0.000 1.106 68 N HN 0.286 nan 8.380 nan 0.000 0.461 69 R N 1.401 122.048 120.500 0.244 0.000 4.091 69 R HA 0.372 4.714 4.340 0.003 0.000 0.252 69 R C -1.473 174.884 176.300 0.096 0.000 0.962 69 R CA -0.529 55.602 56.100 0.053 0.000 0.763 69 R CB 0.197 30.429 30.300 -0.114 0.000 1.819 69 R HN 0.464 nan 8.270 nan 0.000 0.382 70 M N -0.242 119.331 119.600 -0.046 0.000 4.011 70 M HA -0.037 4.445 4.480 0.003 0.000 0.158 70 M C -1.183 175.149 176.300 0.054 0.000 1.524 70 M CA 0.712 56.007 55.300 -0.009 0.000 1.086 70 M CB -1.085 31.630 32.600 0.191 0.000 1.345 70 M HN 0.523 nan 8.290 nan 0.000 0.237 71 V N 2.855 122.782 119.914 0.022 0.000 2.300 71 V HA 0.614 4.735 4.120 0.003 0.000 0.233 71 V C 1.697 177.816 176.094 0.042 0.000 1.052 71 V CA 3.483 65.803 62.300 0.033 0.000 1.026 71 V CB -0.763 31.071 31.823 0.020 0.000 0.661 71 V HN 2.261 nan 8.190 nan 0.000 0.470 72 L N -2.960 118.285 121.223 0.037 0.000 1.270 72 L HA 0.558 4.900 4.340 0.003 0.000 0.127 72 L C 1.007 177.898 176.870 0.036 0.000 1.395 72 L CA 0.967 55.831 54.840 0.039 0.000 1.244 72 L CB -0.810 41.268 42.059 0.031 0.000 2.440 72 L HN 2.203 nan 8.230 nan 0.000 0.465 73 G N -2.197 106.621 108.800 0.029 0.000 2.473 73 G HA2 0.761 4.722 3.960 0.003 0.000 0.298 73 G HA3 0.761 4.722 3.960 0.003 0.000 0.298 73 G C 0.134 175.048 174.900 0.024 0.000 1.575 73 G CA 1.282 46.399 45.100 0.029 0.000 0.846 73 G HN 2.935 nan 8.290 nan 0.000 0.585 74 R N -1.941 118.575 120.500 0.027 0.000 1.430 74 R HA 0.523 4.865 4.340 0.003 0.000 0.404 74 R C 0.687 177.002 176.300 0.024 0.000 1.314 74 R CA 2.640 58.755 56.100 0.026 0.000 1.171 74 R CB -2.242 28.070 30.300 0.020 0.000 3.410 74 R HN 3.283 nan 8.270 nan 0.000 0.488 75 T N -0.988 113.587 114.554 0.034 0.000 2.646 75 T HA 0.632 4.984 4.350 0.003 0.000 0.297 75 T C 0.434 175.188 174.700 0.089 0.000 1.363 75 T CA 0.313 62.437 62.100 0.041 0.000 1.056 75 T CB 0.459 69.343 68.868 0.026 0.000 1.779 75 T HN 1.677 nan 8.240 nan 0.000 0.459 76 H N 1.160 120.209 119.070 -0.035 0.000 2.820 76 H HA 0.477 5.035 4.556 0.003 0.000 0.291 76 H C 0.834 176.149 175.328 -0.022 0.000 1.412 76 H CA 0.038 56.067 56.048 -0.031 0.000 1.176 76 H CB -1.132 28.602 29.762 -0.047 0.000 1.467 76 H HN 0.583 nan 8.280 nan 0.000 0.517 77 I N -0.276 120.337 120.570 0.072 0.000 4.908 77 I HA -0.506 3.666 4.170 0.003 0.000 0.038 77 I C 0.264 176.354 176.117 -0.044 0.000 0.635 77 I CA 1.467 62.774 61.300 0.011 0.000 0.204 77 I CB -0.663 37.340 38.000 0.004 0.000 0.319 77 I HN 0.422 nan 8.210 nan 0.000 0.150 78 K N 0.854 121.195 120.400 -0.097 0.000 3.054 78 K HA 0.235 4.557 4.320 0.003 0.000 0.203 78 K C -0.412 176.045 176.600 -0.238 0.000 1.126 78 K CA -0.150 56.051 56.287 -0.142 0.000 1.023 78 K CB 0.684 33.188 32.500 0.006 0.000 0.722 78 K HN 0.390 nan 8.250 nan 0.000 0.441 79 D N 1.073 121.276 120.400 -0.328 0.000 2.378 79 D HA -0.067 4.575 4.640 0.003 0.000 0.222 79 D C 1.689 177.802 176.300 -0.312 0.000 0.980 79 D CA 0.572 54.352 54.000 -0.366 0.000 0.907 79 D CB 0.405 40.819 40.800 -0.644 0.000 0.899 79 D HN -0.060 nan 8.370 nan 0.000 0.527 80 V N 1.405 121.143 119.914 -0.292 0.000 2.358 80 V HA -0.245 3.876 4.120 0.003 0.000 0.246 80 V C 2.604 178.485 176.094 -0.356 0.000 1.047 80 V CA 1.761 63.907 62.300 -0.257 0.000 1.035 80 V CB -0.591 31.113 31.823 -0.198 0.000 0.658 80 V HN 0.182 nan 8.190 nan 0.000 0.452 81 A N 0.040 122.539 122.820 -0.534 0.000 1.883 81 A HA -0.184 4.138 4.320 0.003 0.000 0.217 81 A C 2.421 179.546 177.584 -0.766 0.000 1.186 81 A CA 2.318 53.858 52.037 -0.829 0.000 0.624 81 A CB -0.845 17.128 19.000 -1.711 0.000 0.822 81 A HN 0.584 nan 8.150 nan 0.000 0.444 82 A N -0.412 122.097 122.820 -0.518 0.000 1.902 82 A HA -0.155 4.167 4.320 0.003 0.000 0.217 82 A C 2.124 179.616 177.584 -0.153 0.000 1.181 82 A CA 2.067 53.970 52.037 -0.223 0.000 0.623 82 A CB -0.442 18.522 19.000 -0.059 0.000 0.818 82 A HN 0.573 nan 8.150 nan 0.000 0.443 83 K N -0.435 119.856 120.400 -0.181 0.000 2.057 83 K HA -0.113 4.208 4.320 0.003 0.000 0.207 83 K C 2.235 178.725 176.600 -0.183 0.000 1.049 83 K CA 1.403 57.603 56.287 -0.144 0.000 0.931 83 K CB -0.165 32.253 32.500 -0.137 0.000 0.714 83 K HN 0.406 nan 8.250 nan 0.000 0.440 84 R N 0.446 120.791 120.500 -0.258 0.000 2.115 84 R HA -0.104 4.238 4.340 0.003 0.000 0.230 84 R C 2.301 178.393 176.300 -0.347 0.000 1.111 84 R CA 1.316 57.210 56.100 -0.343 0.000 0.976 84 R CB -0.117 29.928 30.300 -0.425 0.000 0.870 84 R HN 0.205 nan 8.270 nan 0.000 0.445 85 K N 1.296 121.600 120.400 -0.160 0.000 2.044 85 K HA -0.189 4.132 4.320 0.003 0.000 0.210 85 K C 1.886 178.472 176.600 -0.023 0.000 1.049 85 K CA 1.626 57.931 56.287 0.030 0.000 0.927 85 K CB -0.113 32.550 32.500 0.273 0.000 0.713 85 K HN 0.103 nan 8.250 nan 0.000 0.443 86 I N 0.896 121.443 120.570 -0.039 0.000 2.202 86 I HA -0.230 3.942 4.170 0.003 0.000 0.242 86 I C 2.197 178.270 176.117 -0.072 0.000 1.091 86 I CA 1.430 62.711 61.300 -0.033 0.000 1.368 86 I CB -0.239 37.742 38.000 -0.031 0.000 1.058 86 I HN 0.265 nan 8.210 nan 0.000 0.410 87 E N 0.719 120.838 120.200 -0.135 0.000 2.107 87 E HA -0.138 4.214 4.350 0.003 0.000 0.191 87 E C 2.330 178.815 176.600 -0.192 0.000 0.982 87 E CA 0.978 57.280 56.400 -0.163 0.000 0.809 87 E CB -0.021 29.546 29.700 -0.222 0.000 0.756 87 E HN 0.467 nan 8.360 nan 0.000 0.459 88 L N 1.219 122.270 121.223 -0.287 0.000 2.109 88 L HA -0.134 4.207 4.340 0.003 0.000 0.207 88 L C 2.492 179.325 176.870 -0.062 0.000 1.086 88 L CA 0.653 55.281 54.840 -0.353 0.000 0.760 88 L CB -0.501 41.051 42.059 -0.846 0.000 0.910 88 L HN 0.229 nan 8.230 nan 0.000 0.437 89 N N 0.021 118.708 118.700 -0.022 0.000 2.104 89 N HA -0.185 4.556 4.740 0.003 0.000 0.190 89 N C 1.813 177.367 175.510 0.074 0.000 1.024 89 N CA 1.760 54.858 53.050 0.079 0.000 0.853 89 N CB 0.173 38.707 38.487 0.078 0.000 1.008 89 N HN 0.219 nan 8.380 nan 0.000 0.424 90 S N -0.311 115.410 115.700 0.035 0.000 2.402 90 S HA -0.119 4.352 4.470 0.003 0.000 0.229 90 S C 1.605 176.238 174.600 0.054 0.000 1.021 90 S CA 0.535 58.753 58.200 0.030 0.000 0.974 90 S CB -0.447 62.756 63.200 0.004 0.000 0.800 90 S HN 0.476 nan 8.310 nan 0.000 0.484 91 Y N 2.521 122.793 120.300 -0.046 0.000 2.145 91 Y HA -0.085 4.466 4.550 0.003 0.000 0.286 91 Y C 1.866 177.810 175.900 0.073 0.000 1.145 91 Y CA 1.280 59.374 58.100 -0.011 0.000 1.148 91 Y CB -0.492 37.929 38.460 -0.065 0.000 0.981 91 Y HN 0.132 nan 8.280 nan 0.000 0.507 92 L N -0.203 121.108 121.223 0.147 0.000 2.083 92 L HA -0.266 4.075 4.340 0.003 0.000 0.209 92 L C 2.508 179.395 176.870 0.029 0.000 1.083 92 L CA 1.244 56.167 54.840 0.138 0.000 0.752 92 L CB -0.711 41.559 42.059 0.352 0.000 0.899 92 L HN 0.277 nan 8.230 nan 0.000 0.433 93 Q N -0.242 119.570 119.800 0.019 0.000 2.050 93 Q HA -0.148 4.194 4.340 0.003 0.000 0.202 93 Q C 2.437 178.405 176.000 -0.054 0.000 0.980 93 Q CA 1.700 57.497 55.803 -0.009 0.000 0.840 93 Q CB -0.644 28.096 28.738 0.003 0.000 0.898 93 Q HN 0.400 nan 8.270 nan 0.000 0.424 94 S N 1.135 116.784 115.700 -0.086 0.000 2.356 94 S HA -0.082 4.389 4.470 0.003 0.000 0.223 94 S C 1.946 176.441 174.600 -0.175 0.000 1.032 94 S CA 0.725 58.855 58.200 -0.117 0.000 1.005 94 S CB -0.339 62.793 63.200 -0.114 0.000 0.867 94 S HN 0.281 nan 8.310 nan 0.000 0.449 95 L N 0.863 121.917 121.223 -0.282 0.000 2.012 95 L HA -0.103 4.239 4.340 0.003 0.000 0.210 95 L C 1.915 178.703 176.870 -0.138 0.000 1.073 95 L CA 1.227 55.903 54.840 -0.272 0.000 0.748 95 L CB -0.299 41.558 42.059 -0.337 0.000 0.891 95 L HN 0.363 nan 8.230 nan 0.000 0.431 96 M N -1.433 118.122 119.600 -0.076 0.000 2.619 96 M HA -0.065 4.417 4.480 0.003 0.000 0.251 96 M C 1.048 177.312 176.300 -0.061 0.000 1.106 96 M CA 1.112 56.382 55.300 -0.050 0.000 1.086 96 M CB -1.341 31.235 32.600 -0.040 0.000 1.465 96 M HN 0.273 nan 8.290 nan 0.000 0.506 97 N N 0.123 118.781 118.700 -0.069 0.000 2.214 97 N HA 0.310 5.052 4.740 0.003 0.000 0.214 97 N C 0.364 175.834 175.510 -0.066 0.000 1.132 97 N CA -0.340 52.676 53.050 -0.057 0.000 0.856 97 N CB 0.687 39.148 38.487 -0.043 0.000 1.020 97 N HN 0.192 nan 8.380 nan 0.000 0.509 98 A N 0.780 123.542 122.820 -0.097 0.000 2.292 98 A HA 0.356 4.678 4.320 0.003 0.000 0.265 98 A C 0.708 178.227 177.584 -0.108 0.000 1.133 98 A CA -0.505 51.459 52.037 -0.123 0.000 0.807 98 A CB 0.016 18.898 19.000 -0.197 0.000 1.102 98 A HN 0.323 nan 8.150 nan 0.000 0.502 99 S N -0.906 114.717 115.700 -0.129 0.000 2.558 99 S HA 0.052 4.524 4.470 0.003 0.000 0.287 99 S C 0.991 175.523 174.600 -0.113 0.000 1.321 99 S CA 0.386 58.525 58.200 -0.102 0.000 1.048 99 S CB 0.256 63.386 63.200 -0.117 0.000 0.844 99 S HN 0.655 nan 8.310 nan 0.000 0.512 100 T N 1.869 116.386 114.554 -0.063 0.000 2.759 100 T HA -0.150 4.201 4.350 0.003 0.000 0.269 100 T C 1.633 176.305 174.700 -0.047 0.000 1.042 100 T CA 1.739 63.811 62.100 -0.047 0.000 1.140 100 T CB -0.705 68.151 68.868 -0.019 0.000 0.864 100 T HN 0.933 nan 8.240 nan 0.000 0.455 101 D N 0.998 121.371 120.400 -0.044 0.000 2.182 101 D HA -0.081 4.561 4.640 0.003 0.000 0.201 101 D C 1.965 178.230 176.300 -0.058 0.000 0.986 101 D CA 0.828 54.832 54.000 0.006 0.000 0.847 101 D CB -0.634 40.214 40.800 0.081 0.000 0.942 101 D HN 0.332 nan 8.370 nan 0.000 0.467 102 V N 1.186 120.919 119.914 -0.302 0.000 2.374 102 V HA 0.021 4.142 4.120 0.003 0.000 0.241 102 V C 2.867 178.839 176.094 -0.202 0.000 1.034 102 V CA 1.366 63.372 62.300 -0.490 0.000 1.037 102 V CB -0.729 30.666 31.823 -0.713 0.000 0.682 102 V HN 0.351 nan 8.190 nan 0.000 0.463 103 A N -0.248 122.482 122.820 -0.150 0.000 2.019 103 A HA -0.179 4.143 4.320 0.003 0.000 0.219 103 A C 1.835 179.410 177.584 -0.015 0.000 1.164 103 A CA 1.624 53.619 52.037 -0.071 0.000 0.644 103 A CB -0.310 18.650 19.000 -0.066 0.000 0.805 103 A HN 0.662 nan 8.150 nan 0.000 0.449 104 E N -0.619 119.573 120.200 -0.013 0.000 2.499 104 E HA 0.144 4.496 4.350 0.003 0.000 0.199 104 E C 0.293 176.913 176.600 0.033 0.000 1.016 104 E CA -0.270 56.138 56.400 0.013 0.000 0.933 104 E CB -0.014 29.690 29.700 0.007 0.000 1.050 104 E HN 0.757 nan 8.360 nan 0.000 0.462 105 C N -0.712 118.618 119.300 0.050 0.000 2.580 105 C HA 0.211 4.673 4.460 0.003 0.000 0.371 105 C C 1.829 176.854 174.990 0.058 0.000 1.308 105 C CA -0.412 58.657 59.018 0.084 0.000 2.428 105 C CB 1.226 29.078 27.740 0.187 0.000 2.529 105 C HN 0.382 nan 8.230 nan 0.000 0.657 106 D N 0.188 120.618 120.400 0.050 0.000 2.144 106 D HA -0.152 4.490 4.640 0.003 0.000 0.199 106 D C 1.745 178.063 176.300 0.030 0.000 0.984 106 D CA 1.591 55.612 54.000 0.035 0.000 0.834 106 D CB -0.166 40.650 40.800 0.028 0.000 0.955 106 D HN 0.717 nan 8.370 nan 0.000 0.465 107 L N -0.374 120.869 121.223 0.033 0.000 2.017 107 L HA -0.143 4.199 4.340 0.003 0.000 0.208 107 L C 2.581 179.454 176.870 0.004 0.000 1.073 107 L CA 0.675 55.527 54.840 0.019 0.000 0.745 107 L CB -0.395 41.672 42.059 0.013 0.000 0.894 107 L HN 0.076 nan 8.230 nan 0.000 0.432 108 V N -0.985 118.930 119.914 0.000 0.000 2.270 108 V HA -0.306 3.815 4.120 0.003 0.000 0.245 108 V C 2.630 178.743 176.094 0.032 0.000 1.043 108 V CA 1.825 64.109 62.300 -0.026 0.000 1.014 108 V CB -0.490 31.350 31.823 0.028 0.000 0.645 108 V HN 0.558 nan 8.190 nan 0.000 0.447 109 C N -0.128 119.191 119.300 0.032 0.000 2.398 109 C HA -0.219 4.243 4.460 0.003 0.000 0.276 109 C C 2.980 177.847 174.990 -0.206 0.000 1.222 109 C CA 1.847 60.812 59.018 -0.087 0.000 1.746 109 C CB -1.482 26.195 27.740 -0.106 0.000 2.039 109 C HN 0.633 nan 8.230 nan 0.000 0.470 110 T N 0.692 115.214 114.554 -0.054 0.000 2.746 110 T HA -0.188 4.164 4.350 0.003 0.000 0.267 110 T C 1.486 176.202 174.700 0.027 0.000 1.039 110 T CA 1.683 63.801 62.100 0.030 0.000 1.142 110 T CB -0.483 68.437 68.868 0.086 0.000 0.866 110 T HN 0.546 nan 8.240 nan 0.000 0.444 111 F N 1.039 120.873 119.950 -0.194 0.000 2.161 111 F HA -0.053 4.475 4.527 0.002 0.000 0.300 111 F C 1.431 176.987 175.800 -0.407 0.000 1.089 111 F CA 1.171 58.977 58.000 -0.323 0.000 1.282 111 F CB -0.489 38.164 39.000 -0.577 0.000 1.010 111 F HN 0.181 nan 8.300 nan 0.000 0.485 112 F N -1.422 118.445 119.950 -0.140 0.000 2.797 112 F HA 0.095 4.623 4.527 0.002 0.000 0.302 112 F C 0.725 176.423 175.800 -0.170 0.000 1.130 112 F CA 0.012 57.881 58.000 -0.218 0.000 1.387 112 F CB -0.374 38.557 39.000 -0.115 0.000 1.107 112 F HN -0.131 nan 8.300 nan 0.000 0.577 113 H N -0.122 118.903 119.070 -0.075 0.000 2.489 113 H HA 0.501 5.058 4.556 0.002 0.000 0.322 113 H C 0.391 175.584 175.328 -0.225 0.000 1.091 113 H CA -0.293 55.701 56.048 -0.090 0.000 1.291 113 H CB 1.160 30.914 29.762 -0.013 0.000 1.436 113 H HN 0.190 nan 8.280 nan 0.000 0.480 114 G N 1.782 110.557 108.800 -0.042 0.000 3.322 114 G HA2 -0.240 3.721 3.960 0.003 0.000 0.686 114 G HA3 -0.240 3.721 3.960 0.003 0.000 0.686 114 G C 0.649 175.466 174.900 -0.139 0.000 1.015 114 G CA -0.163 44.891 45.100 -0.077 0.000 0.826 114 G HN 0.620 nan 8.290 nan 0.000 0.538 115 S N 1.652 117.323 115.700 -0.047 0.000 2.372 115 S HA -0.182 4.290 4.470 0.003 0.000 0.227 115 S C 1.568 176.037 174.600 -0.219 0.000 1.044 115 S CA 1.938 60.088 58.200 -0.083 0.000 1.050 115 S CB -0.143 63.025 63.200 -0.053 0.000 0.901 115 S HN 0.831 nan 8.310 nan 0.000 0.447 116 H N -2.071 117.104 119.070 0.175 0.000 2.602 116 H HA 0.426 4.984 4.556 0.003 0.000 0.222 116 H C 0.574 176.115 175.328 0.355 0.000 0.886 116 H CA 0.264 56.452 56.048 0.233 0.000 1.008 116 H CB 0.819 30.674 29.762 0.154 0.000 1.380 116 H HN 0.338 nan 8.280 nan 0.000 0.417 117 H N 0.000 119.170 119.070 0.166 0.000 2.539 117 H HA 0.000 4.557 4.556 0.002 0.000 0.296 117 H CA 0.000 56.097 56.048 0.081 0.000 1.023 117 H CB 0.000 29.792 29.762 0.051 0.000 1.292 117 H HN 0.000 nan 8.280 nan 0.000 0.496