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 3ab0_1_E DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScSASGFTFS SYAMSWVRQT PEKRLEWVAS DATA SEQUENCE ISTGGDTHYQ DSVKGRFTTS RDNARNILTL QMSSLRSEDT AMYYcARNRG DATA SEQUENCE WYFDVWGAGT TVTVSSG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.640 176.600 0.067 0.000 1.382 1 E CA 0.000 56.427 56.400 0.045 0.000 0.976 1 E CB 0.000 29.726 29.700 0.043 0.000 0.812 2 V N 2.345 122.293 119.914 0.057 0.000 2.370 2 V HA 0.242 4.352 4.120 -0.016 0.000 0.257 2 V C 0.443 176.578 176.094 0.068 0.000 1.064 2 V CA 0.449 62.794 62.300 0.076 0.000 0.975 2 V CB 0.391 32.188 31.823 -0.044 0.000 1.067 2 V HN 0.040 nan 8.190 nan 0.000 0.485 3 K N 5.150 125.624 120.400 0.124 0.000 2.270 3 K HA 0.708 5.018 4.320 -0.016 0.000 0.255 3 K C -1.116 175.562 176.600 0.132 0.000 0.936 3 K CA -0.767 55.580 56.287 0.100 0.000 0.809 3 K CB 2.446 34.993 32.500 0.078 0.000 1.131 3 K HN 0.482 nan 8.250 nan 0.000 0.427 4 L N 3.162 124.443 121.223 0.098 0.000 2.342 4 L HA 0.409 4.739 4.340 -0.016 0.000 0.276 4 L C -0.741 176.177 176.870 0.081 0.000 0.997 4 L CA -1.122 53.770 54.840 0.088 0.000 0.838 4 L CB 1.665 43.750 42.059 0.043 0.000 1.224 4 L HN 0.204 nan 8.230 nan 0.000 0.416 5 V N 2.264 122.220 119.914 0.071 0.000 2.328 5 V HA 0.296 4.407 4.120 -0.016 0.000 0.278 5 V C 0.026 176.176 176.094 0.093 0.000 1.021 5 V CA -0.691 61.654 62.300 0.075 0.000 0.838 5 V CB 1.220 33.075 31.823 0.054 0.000 0.999 5 V HN 0.659 nan 8.190 nan 0.000 0.447 6 E N 2.925 123.198 120.200 0.122 0.000 2.319 6 E HA 0.727 5.067 4.350 -0.016 0.000 0.268 6 E C 0.152 176.819 176.600 0.111 0.000 1.050 6 E CA -0.081 56.424 56.400 0.176 0.000 0.878 6 E CB 1.561 31.401 29.700 0.232 0.000 1.066 6 E HN 0.915 nan 8.360 nan 0.000 0.406 7 S N -0.401 115.359 115.700 0.100 0.000 2.661 7 S HA 0.643 5.103 4.470 -0.016 0.000 0.268 7 S C 0.550 175.146 174.600 -0.007 0.000 1.162 7 S CA -0.423 57.798 58.200 0.035 0.000 0.817 7 S CB 1.135 64.351 63.200 0.026 0.000 1.141 7 S HN 1.043 nan 8.310 nan 0.000 0.477 8 G N -0.573 108.205 108.800 -0.037 0.000 2.176 8 G HA2 0.091 4.041 3.960 -0.016 0.000 0.253 8 G HA3 0.091 4.041 3.960 -0.016 0.000 0.253 8 G C 0.537 175.366 174.900 -0.119 0.000 0.979 8 G CA 0.167 45.222 45.100 -0.074 0.000 0.641 8 G HN 1.727 nan 8.290 nan 0.000 0.530 9 G N -0.430 108.300 108.800 -0.116 0.000 2.417 9 G HA2 0.789 4.739 3.960 -0.016 0.000 0.320 9 G HA3 0.789 4.739 3.960 -0.016 0.000 0.320 9 G C 0.359 175.202 174.900 -0.096 0.000 1.204 9 G CA 0.429 45.439 45.100 -0.151 0.000 0.923 9 G HN 1.191 nan 8.290 nan 0.000 0.466 10 G N 0.568 109.311 108.800 -0.096 0.000 3.310 10 G HA2 0.539 4.489 3.960 -0.016 0.000 0.174 10 G HA3 0.539 4.489 3.960 -0.016 0.000 0.174 10 G C -1.053 173.814 174.900 -0.054 0.000 1.097 10 G CA -0.635 44.428 45.100 -0.061 0.000 0.795 10 G HN 0.842 nan 8.290 nan 0.000 0.670 11 L N 0.774 121.972 121.223 -0.043 0.000 2.313 11 L HA 0.785 5.115 4.340 -0.016 0.000 0.283 11 L C -1.256 175.591 176.870 -0.038 0.000 1.013 11 L CA -0.728 54.093 54.840 -0.032 0.000 0.816 11 L CB 1.850 43.897 42.059 -0.019 0.000 1.236 11 L HN 0.212 nan 8.230 nan 0.000 0.419 12 V N 4.985 124.877 119.914 -0.037 0.000 2.612 12 V HA 0.332 4.442 4.120 -0.016 0.000 0.301 12 V C -0.536 175.545 176.094 -0.023 0.000 1.059 12 V CA -0.986 61.290 62.300 -0.039 0.000 0.886 12 V CB 1.918 33.705 31.823 -0.060 0.000 1.007 12 V HN 0.754 nan 8.190 nan 0.000 0.426 13 K N 4.816 125.205 120.400 -0.019 0.000 2.219 13 K HA 0.431 4.741 4.320 -0.016 0.000 0.258 13 K C -2.545 174.049 176.600 -0.009 0.000 1.008 13 K CA -1.404 54.877 56.287 -0.010 0.000 0.928 13 K CB 0.211 32.705 32.500 -0.010 0.000 0.983 13 K HN 0.349 nan 8.250 nan 0.000 0.484 14 P HA -0.071 nan 4.420 nan 0.000 0.266 14 P C 0.677 177.975 177.300 -0.003 0.000 1.195 14 P CA 0.838 63.939 63.100 0.002 0.000 0.768 14 P CB 0.616 32.319 31.700 0.005 0.000 0.838 15 G N 1.315 110.114 108.800 -0.001 0.000 2.308 15 G HA2 -0.163 3.788 3.960 -0.016 0.000 0.221 15 G HA3 -0.163 3.788 3.960 -0.016 0.000 0.221 15 G C 0.572 175.464 174.900 -0.014 0.000 1.032 15 G CA 0.001 45.097 45.100 -0.006 0.000 0.623 15 G HN 0.892 nan 8.290 nan 0.000 0.506 16 G N -0.051 108.737 108.800 -0.020 0.000 2.653 16 G HA2 0.563 4.513 3.960 -0.016 0.000 0.265 16 G HA3 0.563 4.513 3.960 -0.016 0.000 0.265 16 G C 0.015 174.885 174.900 -0.050 0.000 1.237 16 G CA 0.976 46.054 45.100 -0.035 0.000 0.946 16 G HN 1.155 nan 8.290 nan 0.000 0.522 17 S N -1.420 114.237 115.700 -0.072 0.000 2.599 17 S HA 0.705 5.165 4.470 -0.016 0.000 0.287 17 S C -1.266 173.247 174.600 -0.144 0.000 1.105 17 S CA -0.452 57.683 58.200 -0.108 0.000 0.899 17 S CB 1.945 65.089 63.200 -0.093 0.000 1.100 17 S HN 0.554 nan 8.310 nan 0.000 0.482 18 L N 1.521 122.616 121.223 -0.214 0.000 2.479 18 L HA 0.667 4.997 4.340 -0.016 0.000 0.255 18 L C -1.521 175.173 176.870 -0.293 0.000 1.026 18 L CA -0.402 54.291 54.840 -0.244 0.000 0.842 18 L CB 1.970 43.859 42.059 -0.284 0.000 1.444 18 L HN 0.677 nan 8.230 nan 0.000 0.409 19 K N 3.247 123.491 120.400 -0.260 0.000 2.545 19 K HA 0.539 4.849 4.320 -0.016 0.000 0.252 19 K C -1.857 174.589 176.600 -0.258 0.000 0.948 19 K CA -0.491 55.645 56.287 -0.251 0.000 0.827 19 K CB 1.120 33.526 32.500 -0.157 0.000 1.128 19 K HN 0.661 nan 8.250 nan 0.000 0.429 20 L N 2.079 123.090 121.223 -0.352 0.000 2.379 20 L HA 0.451 4.781 4.340 -0.016 0.000 0.269 20 L C -0.181 176.634 176.870 -0.092 0.000 1.084 20 L CA -0.724 53.915 54.840 -0.335 0.000 0.802 20 L CB 1.870 43.469 42.059 -0.766 0.000 1.175 20 L HN 0.623 nan 8.230 nan 0.000 0.448 21 S N 0.909 116.653 115.700 0.073 0.000 2.677 21 S HA 0.267 4.727 4.470 -0.016 0.000 0.283 21 S C -1.101 173.669 174.600 0.282 0.000 1.159 21 S CA -0.518 57.793 58.200 0.185 0.000 1.001 21 S CB 1.670 64.913 63.200 0.070 0.000 1.032 21 S HN 0.679 nan 8.310 nan 0.000 0.487 22 c N 3.595 122.391 118.600 0.326 0.000 2.303 22 c HA 0.750 5.310 4.570 -0.016 0.000 0.326 22 c C 0.195 174.320 174.090 0.058 0.000 1.285 22 c CA -0.245 56.187 56.329 0.172 0.000 1.675 22 c CB -0.031 42.462 42.510 -0.028 0.000 2.289 22 c HN 0.793 nan 8.230 nan 0.000 0.512 23 S N 4.454 120.173 115.700 0.031 0.000 2.461 23 S HA 0.637 5.097 4.470 -0.016 0.000 0.322 23 S C 0.019 174.611 174.600 -0.013 0.000 1.063 23 S CA -0.319 57.864 58.200 -0.028 0.000 1.120 23 S CB 0.893 64.082 63.200 -0.019 0.000 0.968 23 S HN 1.065 nan 8.310 nan 0.000 0.467 24 A N 3.311 126.091 122.820 -0.066 0.000 2.289 24 A HA 0.750 5.060 4.320 -0.016 0.000 0.298 24 A C 0.264 177.813 177.584 -0.059 0.000 1.208 24 A CA -0.613 51.453 52.037 0.048 0.000 0.845 24 A CB 0.371 19.500 19.000 0.215 0.000 1.125 24 A HN 0.811 nan 8.150 nan 0.000 0.517 25 S N 0.973 116.709 115.700 0.059 0.000 2.564 25 S HA 0.773 5.233 4.470 -0.016 0.000 0.274 25 S C 0.314 175.006 174.600 0.153 0.000 1.124 25 S CA 0.067 58.277 58.200 0.016 0.000 0.869 25 S CB 1.431 64.634 63.200 0.005 0.000 1.105 25 S HN 2.520 nan 8.310 nan 0.000 0.472 26 G N 0.387 109.255 108.800 0.114 0.000 2.179 26 G HA2 0.018 3.969 3.960 -0.016 0.000 0.220 26 G HA3 0.018 3.969 3.960 -0.016 0.000 0.220 26 G C -0.296 174.786 174.900 0.303 0.000 0.990 26 G CA 0.275 45.486 45.100 0.185 0.000 0.646 26 G HN 1.995 nan 8.290 nan 0.000 0.517 27 F N -1.631 118.341 119.950 0.036 0.000 2.779 27 F HA 0.740 5.257 4.527 -0.017 0.000 0.316 27 F C -0.259 175.618 175.800 0.127 0.000 1.164 27 F CA -0.953 57.082 58.000 0.058 0.000 0.924 27 F CB 0.460 39.444 39.000 -0.026 0.000 1.348 27 F HN 0.025 nan 8.300 nan 0.000 0.467 28 T N 3.171 117.833 114.554 0.180 0.000 2.743 28 T HA 0.121 4.461 4.350 -0.016 0.000 0.290 28 T C 0.584 175.322 174.700 0.064 0.000 0.908 28 T CA 0.069 62.223 62.100 0.090 0.000 1.092 28 T CB -0.166 68.803 68.868 0.168 0.000 0.882 28 T HN 0.575 nan 8.240 nan 0.000 0.531 29 F N 3.730 123.454 119.950 -0.375 0.000 2.051 29 F HA -0.147 4.369 4.527 -0.017 0.000 0.296 29 F C 2.457 178.269 175.800 0.020 0.000 1.122 29 F CA 1.942 59.751 58.000 -0.317 0.000 1.201 29 F CB -0.362 38.441 39.000 -0.328 0.000 0.978 29 F HN 0.559 nan 8.300 nan 0.000 0.472 30 S N -1.615 114.133 115.700 0.080 0.000 2.660 30 S HA -0.016 4.444 4.470 -0.016 0.000 0.228 30 S C 1.576 176.141 174.600 -0.060 0.000 0.966 30 S CA 0.789 58.987 58.200 -0.004 0.000 0.940 30 S CB -0.364 62.882 63.200 0.077 0.000 0.773 30 S HN 0.284 nan 8.310 nan 0.000 0.535 31 S N -0.213 115.455 115.700 -0.053 0.000 2.511 31 S HA 0.359 4.819 4.470 -0.016 0.000 0.214 31 S C -0.533 173.846 174.600 -0.368 0.000 0.997 31 S CA -0.377 57.705 58.200 -0.198 0.000 0.908 31 S CB 0.050 63.107 63.200 -0.239 0.000 0.803 31 S HN 0.633 nan 8.310 nan 0.000 0.504 32 Y N 1.152 121.399 120.300 -0.088 0.000 2.409 32 Y HA 0.688 5.228 4.550 -0.017 0.000 0.339 32 Y C 0.367 176.134 175.900 -0.222 0.000 1.033 32 Y CA -1.336 56.696 58.100 -0.114 0.000 1.094 32 Y CB 0.828 39.276 38.460 -0.020 0.000 1.210 32 Y HN 0.028 nan 8.280 nan 0.000 0.456 33 A N 4.000 126.777 122.820 -0.072 0.000 2.366 33 A HA 0.670 4.980 4.320 -0.016 0.000 0.249 33 A C -0.422 177.075 177.584 -0.146 0.000 1.084 33 A CA -0.284 51.660 52.037 -0.154 0.000 0.794 33 A CB 0.241 19.102 19.000 -0.231 0.000 1.034 33 A HN 0.662 nan 8.150 nan 0.000 0.491 34 M N 1.043 120.551 119.600 -0.154 0.000 2.457 34 M HA 0.478 4.948 4.480 -0.016 0.000 0.300 34 M C -0.717 175.524 176.300 -0.097 0.000 1.141 34 M CA -0.184 55.023 55.300 -0.155 0.000 0.901 34 M CB 1.682 34.170 32.600 -0.187 0.000 1.687 34 M HN 0.649 nan 8.290 nan 0.000 0.449 35 S N 0.780 116.382 115.700 -0.164 0.000 2.599 35 S HA 0.715 5.176 4.470 -0.016 0.000 0.287 35 S C -1.779 172.639 174.600 -0.303 0.000 1.105 35 S CA -0.715 57.466 58.200 -0.032 0.000 0.899 35 S CB 1.775 65.100 63.200 0.208 0.000 1.100 35 S HN 0.639 nan 8.310 nan 0.000 0.482 36 W N 1.180 122.484 121.300 0.006 0.000 2.529 36 W HA 0.688 5.343 4.660 -0.010 0.000 0.321 36 W C -0.942 175.525 176.519 -0.087 0.000 1.047 36 W CA -0.512 56.818 57.345 -0.026 0.000 1.216 36 W CB 1.367 30.879 29.460 0.086 0.000 1.357 36 W HN 0.319 nan 8.180 nan 0.000 0.489 37 V N 3.834 123.837 119.914 0.148 0.000 2.709 37 V HA 0.560 4.670 4.120 -0.016 0.000 0.308 37 V C -0.357 175.830 176.094 0.155 0.000 1.062 37 V CA -1.414 60.946 62.300 0.100 0.000 0.901 37 V CB 1.856 33.647 31.823 -0.054 0.000 1.003 37 V HN 0.569 nan 8.190 nan 0.000 0.425 38 R N 2.750 123.247 120.500 -0.005 0.000 2.532 38 R HA 0.769 5.099 4.340 -0.016 0.000 0.295 38 R C -0.683 175.637 176.300 0.033 0.000 0.968 38 R CA -0.739 55.235 56.100 -0.210 0.000 0.916 38 R CB 1.812 31.692 30.300 -0.700 0.000 1.124 38 R HN 0.684 nan 8.270 nan 0.000 0.463 39 Q N 2.259 122.103 119.800 0.074 0.000 2.341 39 Q HA 0.231 4.561 4.340 -0.016 0.000 0.268 39 Q C -0.806 175.229 176.000 0.057 0.000 1.013 39 Q CA -0.686 55.194 55.803 0.129 0.000 0.798 39 Q CB 1.788 30.688 28.738 0.270 0.000 1.253 39 Q HN 0.873 nan 8.270 nan 0.000 0.457 40 T N 1.076 115.657 114.554 0.044 0.000 2.754 40 T HA 0.269 4.609 4.350 -0.016 0.000 0.286 40 T C -1.650 173.076 174.700 0.044 0.000 0.997 40 T CA -1.293 60.828 62.100 0.035 0.000 0.982 40 T CB 0.284 69.170 68.868 0.029 0.000 1.027 40 T HN 0.445 nan 8.240 nan 0.000 0.529 41 P HA -0.122 nan 4.420 nan 0.000 0.217 41 P C 0.972 178.291 177.300 0.032 0.000 1.148 41 P CA 1.228 64.349 63.100 0.035 0.000 0.828 41 P CB -0.025 31.693 31.700 0.031 0.000 0.783 42 E N -0.476 119.743 120.200 0.031 0.000 2.418 42 E HA -0.052 4.289 4.350 -0.016 0.000 0.197 42 E C 0.588 177.206 176.600 0.031 0.000 1.026 42 E CA 0.309 56.726 56.400 0.028 0.000 0.862 42 E CB -0.407 29.309 29.700 0.026 0.000 0.799 42 E HN 0.186 nan 8.360 nan 0.000 0.518 43 K N -0.161 120.262 120.400 0.040 0.000 3.339 43 K HA -0.209 4.101 4.320 -0.016 0.000 0.299 43 K C -0.595 176.032 176.600 0.046 0.000 1.270 43 K CA 0.364 56.678 56.287 0.045 0.000 0.875 43 K CB -1.084 31.436 32.500 0.033 0.000 1.298 43 K HN 0.143 nan 8.250 nan 0.000 0.485 44 R N 0.739 121.268 120.500 0.049 0.000 2.349 44 R HA 0.384 4.714 4.340 -0.016 0.000 0.299 44 R C 0.239 176.586 176.300 0.079 0.000 1.027 44 R CA -0.608 55.526 56.100 0.056 0.000 0.958 44 R CB 0.771 31.100 30.300 0.048 0.000 1.047 44 R HN 0.049 nan 8.270 nan 0.000 0.468 45 L N 2.439 123.726 121.223 0.105 0.000 2.276 45 L HA 0.278 4.608 4.340 -0.016 0.000 0.286 45 L C 0.215 177.187 176.870 0.169 0.000 1.061 45 L CA 0.001 54.938 54.840 0.162 0.000 0.807 45 L CB 1.034 43.225 42.059 0.221 0.000 1.177 45 L HN 0.565 nan 8.230 nan 0.000 0.429 46 E N 3.079 123.373 120.200 0.156 0.000 2.218 46 E HA 0.140 4.480 4.350 -0.016 0.000 0.263 46 E C -1.377 175.345 176.600 0.203 0.000 0.879 46 E CA -0.843 55.650 56.400 0.156 0.000 0.762 46 E CB 1.222 30.961 29.700 0.066 0.000 1.166 46 E HN 0.447 nan 8.360 nan 0.000 0.415 47 W N 5.957 127.326 121.300 0.116 0.000 2.251 47 W HA 0.169 4.822 4.660 -0.012 0.000 0.327 47 W C -0.403 176.200 176.519 0.139 0.000 1.361 47 W CA -0.074 57.356 57.345 0.142 0.000 1.234 47 W CB 0.810 30.390 29.460 0.201 0.000 1.212 47 W HN 0.403 nan 8.180 nan 0.000 0.557 48 V N 4.823 124.379 119.914 -0.597 0.000 2.599 48 V HA 0.471 4.581 4.120 -0.016 0.000 0.237 48 V C 0.875 176.468 176.094 -0.834 0.000 1.081 48 V CA 1.040 63.050 62.300 -0.482 0.000 1.107 48 V CB -0.920 30.930 31.823 0.044 0.000 0.808 48 V HN 0.759 nan 8.190 nan 0.000 0.486 49 A N -1.125 121.269 122.820 -0.711 0.000 2.601 49 A HA 0.790 5.100 4.320 -0.016 0.000 0.291 49 A C -1.048 176.735 177.584 0.332 0.000 1.075 49 A CA -0.292 51.560 52.037 -0.308 0.000 0.671 49 A CB 1.718 20.718 19.000 -0.000 0.000 1.277 49 A HN 0.115 nan 8.150 nan 0.000 0.417 50 S N -0.337 115.624 115.700 0.436 0.000 2.533 50 S HA 0.628 5.088 4.470 -0.016 0.000 0.271 50 S C -1.026 173.711 174.600 0.228 0.000 1.143 50 S CA -0.321 58.151 58.200 0.452 0.000 0.891 50 S CB 1.490 65.078 63.200 0.647 0.000 1.105 50 S HN 0.985 nan 8.310 nan 0.000 0.468 51 I N 2.454 123.101 120.570 0.127 0.000 2.793 51 I HA 0.678 4.839 4.170 -0.016 0.000 0.313 51 I C 0.376 176.518 176.117 0.042 0.000 0.998 51 I CA 0.015 61.364 61.300 0.082 0.000 1.140 51 I CB 1.797 39.837 38.000 0.066 0.000 1.327 51 I HN 0.761 nan 8.210 nan 0.000 0.491 52 S N 2.177 117.903 115.700 0.043 0.000 2.747 52 S HA 0.369 4.829 4.470 -0.016 0.000 0.300 52 S C 0.840 175.415 174.600 -0.041 0.000 1.121 52 S CA -0.011 58.188 58.200 -0.002 0.000 0.995 52 S CB 1.253 64.485 63.200 0.053 0.000 1.113 52 S HN 0.669 nan 8.310 nan 0.000 0.547 53 T N 1.006 115.521 114.554 -0.065 0.000 2.720 53 T HA 0.014 4.355 4.350 -0.016 0.000 0.268 53 T C 1.781 176.460 174.700 -0.034 0.000 1.037 53 T CA 1.891 63.948 62.100 -0.072 0.000 1.144 53 T CB -1.042 67.774 68.868 -0.087 0.000 0.864 53 T HN 0.868 nan 8.240 nan 0.000 0.444 54 G N -0.427 108.365 108.800 -0.013 0.000 2.623 54 G HA2 0.367 4.317 3.960 -0.016 0.000 0.214 54 G HA3 0.367 4.317 3.960 -0.016 0.000 0.214 54 G C 1.068 175.980 174.900 0.019 0.000 1.138 54 G CA 0.583 45.685 45.100 0.005 0.000 0.794 54 G HN 0.807 nan 8.290 nan 0.000 0.535 55 G N -0.234 108.580 108.800 0.024 0.000 2.159 55 G HA2 -0.182 3.768 3.960 -0.016 0.000 0.170 55 G HA3 -0.182 3.768 3.960 -0.016 0.000 0.170 55 G C -0.280 174.643 174.900 0.039 0.000 1.007 55 G CA -0.086 45.037 45.100 0.038 0.000 0.672 55 G HN 0.354 nan 8.290 nan 0.000 0.507 56 D N 1.372 121.795 120.400 0.039 0.000 2.383 56 D HA 0.375 5.005 4.640 -0.016 0.000 0.252 56 D C 0.361 176.648 176.300 -0.022 0.000 1.166 56 D CA 0.850 54.857 54.000 0.013 0.000 0.879 56 D CB 1.555 42.389 40.800 0.057 0.000 1.164 56 D HN 0.088 nan 8.370 nan 0.000 0.462 57 T N 2.069 116.554 114.554 -0.115 0.000 2.909 57 T HA 0.344 4.684 4.350 -0.016 0.000 0.286 57 T C -0.901 173.576 174.700 -0.372 0.000 1.002 57 T CA -0.312 61.706 62.100 -0.137 0.000 1.074 57 T CB 0.474 69.346 68.868 0.006 0.000 0.984 57 T HN 0.350 nan 8.240 nan 0.000 0.495 58 H N 1.355 120.367 119.070 -0.096 0.000 2.954 58 H HA 0.500 5.046 4.556 -0.016 0.000 0.361 58 H C -1.461 173.814 175.328 -0.087 0.000 1.122 58 H CA -0.467 55.672 56.048 0.151 0.000 1.217 58 H CB 1.153 31.229 29.762 0.523 0.000 1.776 58 H HN 0.545 nan 8.280 nan 0.000 0.533 59 Y N 0.295 120.833 120.300 0.397 0.000 2.576 59 Y HA 0.284 4.825 4.550 -0.015 0.000 0.346 59 Y C -0.040 175.793 175.900 -0.112 0.000 1.018 59 Y CA -1.164 56.935 58.100 -0.000 0.000 1.050 59 Y CB 1.772 40.240 38.460 0.014 0.000 1.280 59 Y HN 0.515 nan 8.280 nan 0.000 0.474 60 Q N 1.099 120.710 119.800 -0.316 0.000 2.394 60 Q HA 0.120 4.450 4.340 -0.016 0.000 0.248 60 Q C 0.224 176.225 176.000 0.002 0.000 0.992 60 Q CA 0.211 55.942 55.803 -0.119 0.000 0.888 60 Q CB 0.810 29.403 28.738 -0.242 0.000 1.257 60 Q HN 0.661 nan 8.270 nan 0.000 0.462 61 D N 0.650 121.080 120.400 0.050 0.000 2.133 61 D HA -0.179 4.452 4.640 -0.016 0.000 0.195 61 D C 1.303 177.578 176.300 -0.042 0.000 0.997 61 D CA 2.075 56.091 54.000 0.026 0.000 0.840 61 D CB -0.277 40.546 40.800 0.038 0.000 0.947 61 D HN 0.658 nan 8.370 nan 0.000 0.452 62 S N -0.193 115.458 115.700 -0.082 0.000 2.561 62 S HA -0.023 4.437 4.470 -0.016 0.000 0.225 62 S C 1.755 176.205 174.600 -0.250 0.000 0.977 62 S CA 0.607 58.728 58.200 -0.131 0.000 0.926 62 S CB -0.149 62.984 63.200 -0.113 0.000 0.769 62 S HN 0.264 nan 8.310 nan 0.000 0.533 63 V N -2.642 117.085 119.914 -0.313 0.000 3.605 63 V HA 0.405 4.515 4.120 -0.016 0.000 0.284 63 V C 0.239 176.143 176.094 -0.317 0.000 1.386 63 V CA -0.654 61.319 62.300 -0.545 0.000 1.053 63 V CB -0.620 30.710 31.823 -0.822 0.000 0.857 63 V HN 0.172 nan 8.190 nan 0.000 0.436 64 K N 1.652 121.929 120.400 -0.205 0.000 2.448 64 K HA 0.427 4.738 4.320 -0.016 0.000 0.278 64 K C 1.360 177.851 176.600 -0.180 0.000 1.009 64 K CA 0.923 57.081 56.287 -0.214 0.000 0.995 64 K CB 0.551 32.996 32.500 -0.091 0.000 0.917 64 K HN 0.600 nan 8.250 nan 0.000 0.481 65 G N 2.533 111.205 108.800 -0.213 0.000 2.267 65 G HA2 -0.345 3.605 3.960 -0.016 0.000 0.257 65 G HA3 -0.345 3.605 3.960 -0.016 0.000 0.257 65 G C 1.018 175.872 174.900 -0.077 0.000 0.998 65 G CA 0.508 45.533 45.100 -0.125 0.000 0.620 65 G HN 0.673 nan 8.290 nan 0.000 0.529 66 R N -1.147 119.324 120.500 -0.049 0.000 2.084 66 R HA 0.357 4.687 4.340 -0.016 0.000 0.209 66 R C 0.616 177.050 176.300 0.224 0.000 1.173 66 R CA 0.436 56.591 56.100 0.093 0.000 1.053 66 R CB -0.014 30.372 30.300 0.144 0.000 0.948 66 R HN 0.261 nan 8.270 nan 0.000 0.460 67 F N 1.525 121.371 119.950 -0.173 0.000 2.375 67 F HA 0.299 4.816 4.527 -0.017 0.000 0.333 67 F C 0.296 175.987 175.800 -0.182 0.000 1.104 67 F CA -0.433 57.488 58.000 -0.132 0.000 1.149 67 F CB 1.377 40.352 39.000 -0.041 0.000 1.190 67 F HN -0.143 nan 8.300 nan 0.000 0.533 68 T N 0.557 115.196 114.554 0.142 0.000 2.971 68 T HA 0.384 4.724 4.350 -0.016 0.000 0.304 68 T C -0.478 174.400 174.700 0.298 0.000 1.038 68 T CA -0.745 61.493 62.100 0.230 0.000 1.007 68 T CB 1.828 70.745 68.868 0.081 0.000 1.055 68 T HN 0.603 nan 8.240 nan 0.000 0.451 69 T N 1.763 116.581 114.554 0.441 0.000 2.888 69 T HA 0.826 5.166 4.350 -0.016 0.000 0.284 69 T C -0.641 174.193 174.700 0.223 0.000 1.017 69 T CA -0.344 61.926 62.100 0.284 0.000 1.022 69 T CB 0.823 69.864 68.868 0.288 0.000 1.013 69 T HN 0.889 nan 8.240 nan 0.000 0.465 70 S N 3.113 118.940 115.700 0.210 0.000 2.615 70 S HA 0.782 5.242 4.470 -0.016 0.000 0.269 70 S C -1.308 173.408 174.600 0.192 0.000 1.161 70 S CA -1.255 57.046 58.200 0.169 0.000 0.817 70 S CB 1.639 64.915 63.200 0.128 0.000 1.131 70 S HN 1.078 nan 8.310 nan 0.000 0.467 71 R N 0.340 120.944 120.500 0.173 0.000 2.621 71 R HA 0.615 4.946 4.340 -0.016 0.000 0.284 71 R C -2.152 174.245 176.300 0.161 0.000 0.998 71 R CA -0.601 55.634 56.100 0.224 0.000 0.895 71 R CB 1.812 32.303 30.300 0.318 0.000 1.195 71 R HN 0.641 nan 8.270 nan 0.000 0.450 72 D N 2.298 122.763 120.400 0.108 0.000 2.414 72 D HA 0.192 4.823 4.640 -0.016 0.000 0.232 72 D C -0.310 175.996 176.300 0.010 0.000 1.070 72 D CA -0.417 53.609 54.000 0.044 0.000 0.839 72 D CB 1.295 42.092 40.800 -0.006 0.000 1.079 72 D HN 0.737 nan 8.370 nan 0.000 0.521 73 N N 1.762 120.509 118.700 0.078 0.000 2.494 73 N HA -0.050 4.681 4.740 -0.016 0.000 0.182 73 N C 1.263 176.770 175.510 -0.005 0.000 1.076 73 N CA 0.201 53.316 53.050 0.109 0.000 0.908 73 N CB 0.530 39.112 38.487 0.158 0.000 0.967 73 N HN 0.384 nan 8.380 nan 0.000 0.449 74 A N 0.625 123.425 122.820 -0.034 0.000 1.997 74 A HA 0.146 4.456 4.320 -0.016 0.000 0.212 74 A C 2.041 179.568 177.584 -0.094 0.000 1.178 74 A CA 0.504 52.510 52.037 -0.052 0.000 0.698 74 A CB 0.132 19.115 19.000 -0.028 0.000 0.842 74 A HN 0.008 nan 8.150 nan 0.000 0.458 75 R N 0.333 120.765 120.500 -0.114 0.000 2.240 75 R HA 0.106 4.436 4.340 -0.016 0.000 0.203 75 R C -0.039 176.117 176.300 -0.241 0.000 1.011 75 R CA 0.460 56.478 56.100 -0.137 0.000 1.007 75 R CB -0.280 29.961 30.300 -0.098 0.000 0.911 75 R HN 0.600 nan 8.270 nan 0.000 0.468 76 N N 0.505 118.963 118.700 -0.404 0.000 2.740 76 N HA -0.187 4.543 4.740 -0.016 0.000 0.248 76 N C -1.093 173.981 175.510 -0.725 0.000 1.062 76 N CA 0.736 53.305 53.050 -0.803 0.000 0.704 76 N CB -0.637 37.513 38.487 -0.562 0.000 0.968 76 N HN 0.126 nan 8.380 nan 0.000 0.547 77 I N 1.093 121.363 120.570 -0.500 0.000 2.406 77 I HA 0.341 4.501 4.170 -0.016 0.000 0.290 77 I C 0.294 176.394 176.117 -0.028 0.000 0.999 77 I CA -0.720 60.458 61.300 -0.203 0.000 1.124 77 I CB 1.686 39.638 38.000 -0.079 0.000 1.289 77 I HN -0.001 nan 8.210 nan 0.000 0.441 78 L N 6.273 127.568 121.223 0.120 0.000 2.322 78 L HA 0.643 4.973 4.340 -0.016 0.000 0.279 78 L C -0.079 177.030 176.870 0.398 0.000 1.036 78 L CA 0.433 55.446 54.840 0.287 0.000 0.807 78 L CB 1.671 43.852 42.059 0.205 0.000 1.226 78 L HN 0.638 nan 8.230 nan 0.000 0.433 79 T N 5.241 120.051 114.554 0.426 0.000 2.893 79 T HA 0.606 4.946 4.350 -0.016 0.000 0.291 79 T C -1.251 173.609 174.700 0.267 0.000 1.028 79 T CA -0.308 61.975 62.100 0.305 0.000 0.995 79 T CB 1.579 70.532 68.868 0.141 0.000 1.051 79 T HN 0.487 nan 8.240 nan 0.000 0.470 80 L N 3.159 124.295 121.223 -0.144 0.000 2.492 80 L HA 0.457 4.787 4.340 -0.016 0.000 0.258 80 L C -0.559 176.053 176.870 -0.431 0.000 1.028 80 L CA -0.507 54.082 54.840 -0.419 0.000 0.900 80 L CB 1.503 42.876 42.059 -1.144 0.000 1.191 80 L HN 0.533 nan 8.230 nan 0.000 0.459 81 Q N 4.062 123.713 119.800 -0.249 0.000 2.324 81 Q HA 0.412 4.742 4.340 -0.016 0.000 0.257 81 Q C -0.934 174.830 176.000 -0.394 0.000 1.080 81 Q CA 0.701 56.347 55.803 -0.262 0.000 0.907 81 Q CB 0.558 29.220 28.738 -0.127 0.000 1.274 81 Q HN 0.606 nan 8.270 nan 0.000 0.434 82 M N 2.331 121.581 119.600 -0.584 0.000 2.363 82 M HA 0.464 4.934 4.480 -0.016 0.000 0.343 82 M C -0.328 175.760 176.300 -0.353 0.000 1.165 82 M CA -0.604 54.197 55.300 -0.831 0.000 1.046 82 M CB 1.889 33.740 32.600 -1.249 0.000 1.648 82 M HN 0.735 nan 8.290 nan 0.000 0.452 83 S N 0.212 115.833 115.700 -0.131 0.000 2.599 83 S HA 0.627 5.088 4.470 -0.016 0.000 0.287 83 S C -0.100 174.529 174.600 0.048 0.000 1.105 83 S CA -0.420 57.758 58.200 -0.037 0.000 0.899 83 S CB 1.684 64.869 63.200 -0.026 0.000 1.100 83 S HN 1.015 nan 8.310 nan 0.000 0.482 84 S N 0.171 115.880 115.700 0.014 0.000 3.336 84 S HA -0.183 4.277 4.470 -0.016 0.000 0.362 84 S C -0.159 174.475 174.600 0.057 0.000 0.941 84 S CA 0.060 58.275 58.200 0.025 0.000 1.297 84 S CB -2.337 60.874 63.200 0.018 0.000 0.915 84 S HN 0.966 nan 8.310 nan 0.000 0.527 85 L N 2.702 123.955 121.223 0.051 0.000 2.500 85 L HA 0.280 4.610 4.340 -0.016 0.000 0.272 85 L C 1.435 178.341 176.870 0.059 0.000 1.149 85 L CA 0.671 55.561 54.840 0.083 0.000 0.897 85 L CB 0.191 42.275 42.059 0.041 0.000 1.178 85 L HN 0.444 nan 8.230 nan 0.000 0.473 86 R N 1.940 122.480 120.500 0.067 0.000 2.574 86 R HA 0.283 4.613 4.340 -0.016 0.000 0.266 86 R C 1.244 177.570 176.300 0.042 0.000 1.157 86 R CA -0.443 55.680 56.100 0.038 0.000 1.187 86 R CB -0.016 30.296 30.300 0.020 0.000 1.179 86 R HN 0.523 nan 8.270 nan 0.000 0.600 87 S N 1.138 116.855 115.700 0.029 0.000 2.419 87 S HA -0.116 4.344 4.470 -0.016 0.000 0.233 87 S C 1.352 175.973 174.600 0.036 0.000 1.016 87 S CA 1.378 59.595 58.200 0.029 0.000 0.974 87 S CB -0.065 63.147 63.200 0.019 0.000 0.786 87 S HN 0.475 nan 8.310 nan 0.000 0.492 88 E N 1.212 121.432 120.200 0.033 0.000 2.347 88 E HA -0.031 4.309 4.350 -0.016 0.000 0.196 88 E C 0.952 177.591 176.600 0.065 0.000 1.008 88 E CA 0.565 56.984 56.400 0.032 0.000 0.852 88 E CB -0.063 29.641 29.700 0.007 0.000 0.783 88 E HN 0.314 nan 8.360 nan 0.000 0.505 89 D N 0.413 120.876 120.400 0.104 0.000 2.363 89 D HA -0.023 4.607 4.640 -0.016 0.000 0.226 89 D C -0.185 176.251 176.300 0.227 0.000 1.020 89 D CA 0.494 54.619 54.000 0.209 0.000 0.892 89 D CB -0.005 40.943 40.800 0.246 0.000 0.900 89 D HN 0.028 nan 8.370 nan 0.000 0.531 90 T N 1.397 116.033 114.554 0.137 0.000 2.769 90 T HA 0.487 4.827 4.350 -0.016 0.000 0.293 90 T C 0.185 174.957 174.700 0.120 0.000 0.931 90 T CA -0.092 62.081 62.100 0.121 0.000 1.139 90 T CB 0.862 69.772 68.868 0.071 0.000 0.881 90 T HN 0.139 nan 8.240 nan 0.000 0.532 91 A N 3.941 126.860 122.820 0.166 0.000 2.522 91 A HA 0.580 4.891 4.320 -0.016 0.000 0.294 91 A C -1.166 176.511 177.584 0.156 0.000 1.001 91 A CA -0.891 51.200 52.037 0.090 0.000 0.642 91 A CB 0.944 19.905 19.000 -0.065 0.000 1.326 91 A HN 0.709 nan 8.150 nan 0.000 0.435 92 M N 1.603 121.237 119.600 0.056 0.000 2.113 92 M HA 0.520 4.991 4.480 -0.016 0.000 0.352 92 M C -1.690 174.595 176.300 -0.025 0.000 1.170 92 M CA -0.318 54.999 55.300 0.029 0.000 1.053 92 M CB 0.349 32.889 32.600 -0.100 0.000 1.601 92 M HN 0.631 nan 8.290 nan 0.000 0.459 93 Y N 4.536 124.794 120.300 -0.071 0.000 2.425 93 Y HA 0.259 4.802 4.550 -0.012 0.000 0.347 93 Y C -0.952 175.041 175.900 0.156 0.000 0.976 93 Y CA -0.152 57.999 58.100 0.085 0.000 1.190 93 Y CB 0.168 38.651 38.460 0.039 0.000 1.136 93 Y HN 0.440 nan 8.280 nan 0.000 0.517 94 Y N 1.807 122.342 120.300 0.393 0.000 2.313 94 Y HA 0.289 4.830 4.550 -0.014 0.000 0.332 94 Y C 0.483 176.435 175.900 0.087 0.000 1.071 94 Y CA -0.764 57.507 58.100 0.285 0.000 1.169 94 Y CB 0.926 39.596 38.460 0.350 0.000 1.192 94 Y HN 0.620 nan 8.280 nan 0.000 0.487 95 c N 3.744 122.360 118.600 0.028 0.000 2.536 95 c HA 0.847 5.408 4.570 -0.016 0.000 0.396 95 c C 0.068 173.882 174.090 -0.460 0.000 1.279 95 c CA -0.348 55.650 56.329 -0.552 0.000 2.148 95 c CB -1.387 40.809 42.510 -0.523 0.000 2.584 95 c HN 0.869 nan 8.230 nan 0.000 0.579 96 A N 5.120 127.567 122.820 -0.621 0.000 2.455 96 A HA 0.781 5.091 4.320 -0.016 0.000 0.300 96 A C -0.722 176.613 177.584 -0.414 0.000 1.040 96 A CA -0.752 50.878 52.037 -0.680 0.000 0.697 96 A CB 1.052 19.323 19.000 -1.214 0.000 1.265 96 A HN 1.029 nan 8.150 nan 0.000 0.407 97 R N 2.174 122.465 120.500 -0.348 0.000 2.346 97 R HA 0.485 4.815 4.340 -0.016 0.000 0.311 97 R C -0.966 175.228 176.300 -0.177 0.000 0.983 97 R CA -0.219 55.711 56.100 -0.283 0.000 0.880 97 R CB 0.705 30.693 30.300 -0.521 0.000 1.100 97 R HN 0.654 nan 8.270 nan 0.000 0.453 98 N N 3.220 121.866 118.700 -0.090 0.000 2.479 98 N HA 0.239 4.969 4.740 -0.016 0.000 0.285 98 N C -0.781 174.705 175.510 -0.039 0.000 1.075 98 N CA -0.566 52.432 53.050 -0.086 0.000 0.967 98 N CB 1.261 39.636 38.487 -0.187 0.000 1.137 98 N HN 0.388 nan 8.380 nan 0.000 0.472 99 R N 1.736 122.189 120.500 -0.077 0.000 2.513 99 R HA 0.281 4.611 4.340 -0.016 0.000 0.283 99 R C 0.433 176.717 176.300 -0.027 0.000 1.535 99 R CA -0.279 55.834 56.100 0.021 0.000 1.315 99 R CB 1.009 31.397 30.300 0.146 0.000 1.163 99 R HN 0.946 nan 8.270 nan 0.000 0.573 100 G N 1.774 110.482 108.800 -0.153 0.000 2.514 100 G HA2 -0.322 3.629 3.960 -0.016 0.000 0.265 100 G HA3 -0.322 3.629 3.960 -0.016 0.000 0.265 100 G C -0.269 174.347 174.900 -0.473 0.000 1.150 100 G CA 0.140 45.109 45.100 -0.218 0.000 0.959 100 G HN 0.637 nan 8.290 nan 0.000 0.556 101 W N 0.400 121.505 121.300 -0.325 0.000 2.818 101 W HA 0.560 5.209 4.660 -0.018 0.000 0.403 101 W C 0.267 176.194 176.519 -0.987 0.000 0.991 101 W CA -0.469 56.490 57.345 -0.643 0.000 1.925 101 W CB 0.081 29.221 29.460 -0.535 0.000 1.166 101 W HN 0.549 nan 8.180 nan 0.000 0.605 102 Y N 1.482 121.465 120.300 -0.527 0.000 2.365 102 Y HA 0.356 4.897 4.550 -0.016 0.000 0.340 102 Y C -0.661 174.977 175.900 -0.438 0.000 1.016 102 Y CA -1.603 56.241 58.100 -0.427 0.000 1.196 102 Y CB 0.019 38.374 38.460 -0.174 0.000 1.167 102 Y HN -0.123 nan 8.280 nan 0.000 0.509 103 F N 6.453 126.204 119.950 -0.331 0.000 2.351 103 F HA 0.185 4.703 4.527 -0.015 0.000 0.362 103 F C 0.991 176.491 175.800 -0.500 0.000 1.131 103 F CA -1.152 56.581 58.000 -0.445 0.000 1.187 103 F CB 0.200 38.852 39.000 -0.579 0.000 1.434 103 F HN 0.611 nan 8.300 nan 0.000 0.553 104 D N 0.200 120.271 120.400 -0.548 0.000 2.312 104 D HA -0.060 4.570 4.640 -0.016 0.000 0.211 104 D C 0.243 176.452 176.300 -0.150 0.000 0.964 104 D CA 0.807 54.537 54.000 -0.450 0.000 0.877 104 D CB 0.121 40.720 40.800 -0.336 0.000 0.924 104 D HN 0.193 nan 8.370 nan 0.000 0.515 105 V N 0.416 120.228 119.914 -0.170 0.000 2.577 105 V HA 0.362 4.472 4.120 -0.016 0.000 0.303 105 V C -1.206 174.830 176.094 -0.097 0.000 1.042 105 V CA -1.014 61.217 62.300 -0.115 0.000 0.872 105 V CB 1.662 33.298 31.823 -0.311 0.000 0.998 105 V HN 0.013 nan 8.190 nan 0.000 0.423 106 W N 2.073 123.283 121.300 -0.150 0.000 2.627 106 W HA 0.768 5.418 4.660 -0.017 0.000 0.339 106 W C 0.720 177.216 176.519 -0.039 0.000 1.058 106 W CA -0.314 56.957 57.345 -0.123 0.000 1.223 106 W CB 1.777 31.116 29.460 -0.202 0.000 1.389 106 W HN 0.766 nan 8.180 nan 0.000 0.541 107 G N 0.247 109.198 108.800 0.252 0.000 2.543 107 G HA2 0.458 4.408 3.960 -0.016 0.000 0.290 107 G HA3 0.458 4.408 3.960 -0.016 0.000 0.290 107 G C 0.603 175.744 174.900 0.402 0.000 1.310 107 G CA -0.076 45.174 45.100 0.250 0.000 1.025 107 G HN 0.668 nan 8.290 nan 0.000 0.502 108 A N -1.455 121.533 122.820 0.280 0.000 1.970 108 A HA 0.516 4.826 4.320 -0.016 0.000 0.216 108 A C 1.477 179.200 177.584 0.230 0.000 1.170 108 A CA 1.668 53.861 52.037 0.261 0.000 0.645 108 A CB -0.794 18.295 19.000 0.147 0.000 0.816 108 A HN 2.547 nan 8.150 nan 0.000 0.447 109 G N -2.193 106.669 108.800 0.103 0.000 2.911 109 G HA2 0.242 4.192 3.960 -0.016 0.000 0.686 109 G HA3 0.242 4.192 3.960 -0.016 0.000 0.686 109 G C -0.360 174.505 174.900 -0.058 0.000 1.136 109 G CA -0.117 44.857 45.100 -0.210 0.000 0.764 109 G HN 0.949 nan 8.290 nan 0.000 0.626 110 T N 0.254 114.809 114.554 0.001 0.000 2.823 110 T HA 0.701 5.041 4.350 -0.016 0.000 0.279 110 T C 0.496 175.203 174.700 0.010 0.000 0.998 110 T CA 0.564 62.673 62.100 0.015 0.000 0.994 110 T CB 1.547 70.433 68.868 0.029 0.000 0.960 110 T HN 1.381 nan 8.240 nan 0.000 0.448 111 T N 4.266 118.819 114.554 -0.003 0.000 2.743 111 T HA 0.549 4.890 4.350 -0.016 0.000 0.293 111 T C -0.755 173.949 174.700 0.006 0.000 0.945 111 T CA -0.457 61.653 62.100 0.017 0.000 1.030 111 T CB -0.111 68.762 68.868 0.008 0.000 0.912 111 T HN 0.445 nan 8.240 nan 0.000 0.483 112 V N 6.263 126.211 119.914 0.057 0.000 2.378 112 V HA 0.503 4.613 4.120 -0.016 0.000 0.288 112 V C 0.135 176.268 176.094 0.064 0.000 1.016 112 V CA -0.749 61.552 62.300 0.002 0.000 0.840 112 V CB 1.844 33.588 31.823 -0.131 0.000 0.994 112 V HN 1.016 nan 8.190 nan 0.000 0.431 113 T N 4.128 118.696 114.554 0.022 0.000 2.841 113 T HA 0.694 5.034 4.350 -0.016 0.000 0.283 113 T C -0.503 174.209 174.700 0.020 0.000 1.000 113 T CA -0.551 61.568 62.100 0.033 0.000 0.977 113 T CB 1.961 70.842 68.868 0.021 0.000 0.979 113 T HN 0.321 nan 8.240 nan 0.000 0.446 114 V N 1.988 121.921 119.914 0.033 0.000 2.555 114 V HA 0.675 4.785 4.120 -0.016 0.000 0.302 114 V C 0.365 176.471 176.094 0.020 0.000 1.038 114 V CA -0.780 61.535 62.300 0.024 0.000 0.887 114 V CB 1.889 33.734 31.823 0.037 0.000 0.991 114 V HN 0.947 nan 8.190 nan 0.000 0.434 115 S N 2.688 118.394 115.700 0.011 0.000 2.713 115 S HA 0.737 5.197 4.470 -0.016 0.000 0.277 115 S C 0.321 174.927 174.600 0.010 0.000 1.168 115 S CA 0.514 58.720 58.200 0.009 0.000 0.994 115 S CB 1.029 64.231 63.200 0.004 0.000 1.054 115 S HN 1.243 nan 8.310 nan 0.000 0.555 116 S N -0.969 114.735 115.700 0.008 0.000 3.381 116 S HA 0.220 4.681 4.470 -0.016 0.000 0.636 116 S C 0.250 174.855 174.600 0.008 0.000 2.614 116 S CA 0.323 58.527 58.200 0.007 0.000 2.810 116 S CB -1.687 61.515 63.200 0.004 0.000 0.331 116 S HN 2.145 nan 8.310 nan 0.000 1.788 117 G N 0.000 108.804 108.800 0.007 0.000 5.446 117 G HA2 0.000 3.950 3.960 -0.016 0.000 0.244 117 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 117 G CA 0.000 45.104 45.100 0.007 0.000 0.502 117 G HN 0.000 nan 8.290 nan 0.000 0.925