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 1srr_1_B DATA FIRST_RESID 3 DATA SEQUENCE NEKILIVDDQ SGIRILLNEV FNKEGYQTFQ AANGLQALDI VTKERPDLVL DATA SEQUENCE LDMKIPGMDG IEILKRMKVI DENIRVIIMT AYGELDMIQE SKELGALTHF DATA SEQUENCE AKPFDIDEIR DAVKKYLPLK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.551 175.510 0.069 0.000 1.280 3 N CA 0.000 53.079 53.050 0.048 0.000 0.885 3 N CB 0.000 38.524 38.487 0.061 0.000 1.341 4 E N 0.661 120.906 120.200 0.075 0.000 2.173 4 E HA 0.463 4.817 4.350 0.007 0.000 0.249 4 E C -1.332 175.382 176.600 0.188 0.000 0.923 4 E CA -0.258 56.236 56.400 0.157 0.000 0.754 4 E CB 0.244 30.050 29.700 0.176 0.000 1.177 4 E HN 0.502 nan 8.360 nan 0.000 0.430 5 K N 2.803 123.293 120.400 0.149 0.000 2.172 5 K HA 0.582 4.906 4.320 0.007 0.000 0.276 5 K C -0.407 176.232 176.600 0.065 0.000 1.013 5 K CA -0.156 56.216 56.287 0.141 0.000 0.913 5 K CB 1.201 33.934 32.500 0.388 0.000 1.055 5 K HN 0.361 nan 8.250 nan 0.000 0.461 6 I N 2.543 123.105 120.570 -0.013 0.000 2.619 6 I HA 0.341 4.515 4.170 0.007 0.000 0.292 6 I C -1.149 175.010 176.117 0.071 0.000 1.100 6 I CA -0.900 60.350 61.300 -0.083 0.000 1.043 6 I CB 1.759 39.531 38.000 -0.381 0.000 1.239 6 I HN 0.348 nan 8.210 nan 0.000 0.420 7 L N 6.346 127.642 121.223 0.121 0.000 2.329 7 L HA 0.637 4.981 4.340 0.007 0.000 0.279 7 L C -1.264 175.679 176.870 0.122 0.000 1.014 7 L CA -0.755 54.197 54.840 0.187 0.000 0.814 7 L CB 1.749 43.909 42.059 0.167 0.000 1.257 7 L HN 0.553 nan 8.230 nan 0.000 0.424 8 I N 5.413 126.069 120.570 0.143 0.000 2.359 8 I HA 0.248 4.422 4.170 0.007 0.000 0.284 8 I C -0.308 175.884 176.117 0.125 0.000 1.018 8 I CA -0.349 61.039 61.300 0.146 0.000 1.173 8 I CB 1.555 39.647 38.000 0.154 0.000 1.326 8 I HN 0.162 nan 8.210 nan 0.000 0.462 9 V N 5.512 125.494 119.914 0.113 0.000 2.364 9 V HA 0.475 4.599 4.120 0.007 0.000 0.272 9 V C -0.252 175.903 176.094 0.102 0.000 1.036 9 V CA -0.187 62.168 62.300 0.091 0.000 0.880 9 V CB 1.029 32.892 31.823 0.067 0.000 0.991 9 V HN 0.661 nan 8.190 nan 0.000 0.460 10 D N 2.699 123.155 120.400 0.094 0.000 2.836 10 D HA 0.137 4.781 4.640 0.007 0.000 0.215 10 D C 0.164 176.509 176.300 0.076 0.000 1.255 10 D CA -0.442 53.617 54.000 0.098 0.000 0.822 10 D CB 2.840 43.727 40.800 0.144 0.000 1.656 10 D HN 0.457 nan 8.370 nan 0.000 0.511 11 D N 1.134 121.572 120.400 0.063 0.000 2.108 11 D HA -0.144 4.500 4.640 0.007 0.000 0.190 11 D C 0.124 176.454 176.300 0.049 0.000 0.995 11 D CA 1.642 55.671 54.000 0.048 0.000 0.834 11 D CB 0.288 41.111 40.800 0.039 0.000 0.967 11 D HN 0.399 nan 8.370 nan 0.000 0.446 12 Q N 0.039 119.873 119.800 0.058 0.000 2.307 12 Q HA 0.244 4.588 4.340 0.007 0.000 0.259 12 Q C 1.273 177.312 176.000 0.065 0.000 0.998 12 Q CA -0.296 55.542 55.803 0.057 0.000 0.923 12 Q CB 1.476 30.248 28.738 0.056 0.000 1.196 12 Q HN 0.066 nan 8.270 nan 0.000 0.416 13 S N 2.251 117.980 115.700 0.048 0.000 2.365 13 S HA -0.243 4.231 4.470 0.007 0.000 0.225 13 S C 1.878 176.501 174.600 0.038 0.000 1.039 13 S CA 1.207 59.431 58.200 0.041 0.000 1.033 13 S CB -0.650 62.569 63.200 0.030 0.000 0.887 13 S HN 0.893 nan 8.310 nan 0.000 0.447 14 G N 3.010 111.833 108.800 0.038 0.000 2.491 14 G HA2 -0.244 3.720 3.960 0.007 0.000 0.218 14 G HA3 -0.244 3.720 3.960 0.007 0.000 0.218 14 G C 1.453 176.377 174.900 0.038 0.000 1.180 14 G CA 1.198 46.317 45.100 0.031 0.000 0.774 14 G HN 0.655 nan 8.290 nan 0.000 0.562 15 I N -0.880 119.746 120.570 0.093 0.000 2.353 15 I HA 0.036 4.210 4.170 0.007 0.000 0.248 15 I C 2.569 178.715 176.117 0.048 0.000 1.119 15 I CA 1.719 63.107 61.300 0.147 0.000 1.417 15 I CB -0.447 37.824 38.000 0.451 0.000 1.078 15 I HN 0.180 nan 8.210 nan 0.000 0.421 16 R N 1.689 122.237 120.500 0.079 0.000 2.080 16 R HA -0.136 4.208 4.340 0.007 0.000 0.236 16 R C 2.341 178.637 176.300 -0.006 0.000 1.137 16 R CA 2.529 58.661 56.100 0.053 0.000 0.943 16 R CB -0.425 29.917 30.300 0.071 0.000 0.846 16 R HN 0.496 nan 8.270 nan 0.000 0.431 17 I N 0.536 121.102 120.570 -0.006 0.000 2.394 17 I HA -0.226 3.948 4.170 0.007 0.000 0.251 17 I C 1.894 177.968 176.117 -0.073 0.000 1.136 17 I CA 0.702 61.987 61.300 -0.026 0.000 1.425 17 I CB -0.179 37.815 38.000 -0.011 0.000 1.079 17 I HN 0.142 nan 8.210 nan 0.000 0.425 18 L N 0.014 121.178 121.223 -0.100 0.000 2.072 18 L HA -0.096 4.248 4.340 0.007 0.000 0.205 18 L C 2.375 179.078 176.870 -0.278 0.000 1.079 18 L CA 1.520 56.264 54.840 -0.159 0.000 0.752 18 L CB -0.612 41.365 42.059 -0.137 0.000 0.906 18 L HN 0.177 nan 8.230 nan 0.000 0.436 19 L N -0.238 120.760 121.223 -0.376 0.000 2.043 19 L HA -0.308 4.036 4.340 0.007 0.000 0.212 19 L C 2.522 179.147 176.870 -0.408 0.000 1.075 19 L CA 1.586 56.095 54.840 -0.552 0.000 0.752 19 L CB -0.576 41.167 42.059 -0.527 0.000 0.891 19 L HN 0.543 nan 8.230 nan 0.000 0.432 20 N N 0.287 118.885 118.700 -0.169 0.000 2.036 20 N HA -0.292 4.452 4.740 0.007 0.000 0.195 20 N C 1.729 177.199 175.510 -0.067 0.000 1.037 20 N CA 2.026 55.047 53.050 -0.048 0.000 0.855 20 N CB 0.021 38.499 38.487 -0.015 0.000 1.033 20 N HN 0.283 nan 8.380 nan 0.000 0.423 21 E N -0.046 120.091 120.200 -0.106 0.000 2.268 21 E HA -0.041 4.313 4.350 0.007 0.000 0.195 21 E C 1.949 178.478 176.600 -0.119 0.000 0.995 21 E CA 0.247 56.594 56.400 -0.088 0.000 0.836 21 E CB 0.087 29.741 29.700 -0.076 0.000 0.763 21 E HN 0.183 nan 8.360 nan 0.000 0.491 22 V N -0.162 119.608 119.914 -0.240 0.000 2.270 22 V HA -0.209 3.915 4.120 0.007 0.000 0.245 22 V C 1.623 177.595 176.094 -0.204 0.000 1.043 22 V CA 1.581 63.687 62.300 -0.324 0.000 1.014 22 V CB -0.432 31.038 31.823 -0.589 0.000 0.645 22 V HN 0.278 nan 8.190 nan 0.000 0.447 23 F N 0.705 120.648 119.950 -0.011 0.000 2.325 23 F HA -0.046 4.485 4.527 0.006 0.000 0.299 23 F C 2.163 178.030 175.800 0.111 0.000 1.090 23 F CA 0.996 59.052 58.000 0.094 0.000 1.392 23 F CB -1.231 37.800 39.000 0.051 0.000 1.053 23 F HN 0.229 nan 8.300 nan 0.000 0.521 24 N N 0.059 118.868 118.700 0.182 0.000 2.120 24 N HA -0.199 4.544 4.740 0.007 0.000 0.188 24 N C 1.982 177.520 175.510 0.048 0.000 1.024 24 N CA 0.944 54.044 53.050 0.083 0.000 0.852 24 N CB -0.100 38.400 38.487 0.022 0.000 1.003 24 N HN 0.205 nan 8.380 nan 0.000 0.424 25 K N 1.493 121.912 120.400 0.031 0.000 2.026 25 K HA -0.182 4.142 4.320 0.007 0.000 0.208 25 K C 1.877 178.490 176.600 0.021 0.000 1.048 25 K CA 1.169 57.459 56.287 0.007 0.000 0.929 25 K CB -0.000 32.489 32.500 -0.017 0.000 0.713 25 K HN 0.164 nan 8.250 nan 0.000 0.439 26 E N -1.062 119.193 120.200 0.091 0.000 2.265 26 E HA -0.167 4.187 4.350 0.007 0.000 0.196 26 E C 0.763 177.320 176.600 -0.072 0.000 0.996 26 E CA 1.165 57.638 56.400 0.122 0.000 0.832 26 E CB 0.100 30.019 29.700 0.366 0.000 0.756 26 E HN 0.586 nan 8.360 nan 0.000 0.491 27 G N -0.872 107.865 108.800 -0.105 0.000 2.260 27 G HA2 -0.197 3.767 3.960 0.007 0.000 0.179 27 G HA3 -0.197 3.767 3.960 0.007 0.000 0.179 27 G C -0.414 174.292 174.900 -0.324 0.000 1.002 27 G CA -0.017 44.916 45.100 -0.279 0.000 0.677 27 G HN 0.157 nan 8.290 nan 0.000 0.486 28 Y N 1.384 121.691 120.300 0.011 0.000 2.310 28 Y HA 0.577 5.131 4.550 0.007 0.000 0.326 28 Y C 0.830 176.680 175.900 -0.084 0.000 1.151 28 Y CA -0.410 57.666 58.100 -0.041 0.000 1.195 28 Y CB 1.001 39.415 38.460 -0.075 0.000 1.210 28 Y HN 0.233 nan 8.280 nan 0.000 0.483 29 Q N 2.758 122.567 119.800 0.016 0.000 2.293 29 Q HA 0.318 4.662 4.340 0.007 0.000 0.263 29 Q C -0.589 175.196 176.000 -0.358 0.000 1.002 29 Q CA -0.387 55.316 55.803 -0.167 0.000 0.910 29 Q CB 0.611 29.255 28.738 -0.158 0.000 1.185 29 Q HN 0.838 nan 8.270 nan 0.000 0.401 30 T N 0.579 114.857 114.554 -0.459 0.000 2.926 30 T HA 0.767 5.121 4.350 0.007 0.000 0.289 30 T C -0.693 173.506 174.700 -0.835 0.000 1.054 30 T CA -0.676 61.119 62.100 -0.508 0.000 1.015 30 T CB 0.900 69.706 68.868 -0.103 0.000 1.167 30 T HN 0.413 nan 8.240 nan 0.000 0.526 31 F N -0.551 119.431 119.950 0.054 0.000 2.613 31 F HA 0.643 5.174 4.527 0.006 0.000 0.310 31 F C -0.081 175.747 175.800 0.047 0.000 1.085 31 F CA -0.997 57.028 58.000 0.042 0.000 0.945 31 F CB 2.393 41.410 39.000 0.029 0.000 1.298 31 F HN 0.607 nan 8.300 nan 0.000 0.455 32 Q N 0.903 120.839 119.800 0.227 0.000 2.451 32 Q HA 0.922 5.266 4.340 0.007 0.000 0.281 32 Q C -1.392 174.683 176.000 0.124 0.000 1.099 32 Q CA -1.417 54.475 55.803 0.147 0.000 0.806 32 Q CB 3.216 32.014 28.738 0.101 0.000 1.419 32 Q HN 0.823 nan 8.270 nan 0.000 0.427 33 A N 0.075 122.953 122.820 0.097 0.000 2.539 33 A HA 0.813 5.137 4.320 0.007 0.000 0.296 33 A C -0.828 176.794 177.584 0.064 0.000 1.073 33 A CA -0.118 51.962 52.037 0.071 0.000 0.700 33 A CB 1.584 20.621 19.000 0.061 0.000 1.296 33 A HN 0.762 nan 8.150 nan 0.000 0.405 34 A N 0.852 123.702 122.820 0.050 0.000 2.508 34 A HA 0.503 4.827 4.320 0.007 0.000 0.250 34 A C 0.238 177.845 177.584 0.038 0.000 1.208 34 A CA 0.838 52.902 52.037 0.046 0.000 0.960 34 A CB -0.244 18.780 19.000 0.041 0.000 1.099 34 A HN 1.337 nan 8.150 nan 0.000 0.542 35 N N -3.610 115.110 118.700 0.033 0.000 2.934 35 N HA 0.435 5.179 4.740 0.007 0.000 0.253 35 N C 0.922 176.445 175.510 0.022 0.000 1.466 35 N CA -0.053 53.013 53.050 0.025 0.000 0.858 35 N CB 0.259 38.758 38.487 0.020 0.000 1.459 35 N HN -0.078 nan 8.380 nan 0.000 0.532 36 G N -0.756 108.053 108.800 0.016 0.000 2.442 36 G HA2 -0.183 3.781 3.960 0.007 0.000 0.219 36 G HA3 -0.183 3.781 3.960 0.007 0.000 0.219 36 G C 1.595 176.499 174.900 0.007 0.000 1.141 36 G CA 2.206 47.313 45.100 0.011 0.000 0.763 36 G HN 0.706 nan 8.290 nan 0.000 0.554 37 L N 0.174 121.401 121.223 0.007 0.000 1.973 37 L HA 0.035 4.379 4.340 0.007 0.000 0.208 37 L C 2.832 179.704 176.870 0.002 0.000 1.073 37 L CA 2.621 57.463 54.840 0.003 0.000 0.746 37 L CB -1.659 40.402 42.059 0.004 0.000 0.891 37 L HN 0.448 nan 8.230 nan 0.000 0.433 38 Q N 0.226 120.031 119.800 0.008 0.000 2.096 38 Q HA -0.108 4.236 4.340 0.007 0.000 0.204 38 Q C 2.537 178.541 176.000 0.006 0.000 0.982 38 Q CA 1.583 57.391 55.803 0.009 0.000 0.850 38 Q CB -0.649 28.102 28.738 0.020 0.000 0.901 38 Q HN 0.796 nan 8.270 nan 0.000 0.422 39 A N 1.634 124.462 122.820 0.014 0.000 1.859 39 A HA -0.209 4.115 4.320 0.007 0.000 0.217 39 A C 2.171 179.752 177.584 -0.005 0.000 1.198 39 A CA 1.546 53.592 52.037 0.014 0.000 0.629 39 A CB -0.963 18.049 19.000 0.020 0.000 0.830 39 A HN 0.334 nan 8.150 nan 0.000 0.446 40 L N -0.784 120.435 121.223 -0.007 0.000 2.079 40 L HA -0.222 4.122 4.340 0.007 0.000 0.210 40 L C 2.876 179.729 176.870 -0.028 0.000 1.081 40 L CA 1.728 56.558 54.840 -0.016 0.000 0.752 40 L CB -1.298 40.754 42.059 -0.011 0.000 0.896 40 L HN 0.693 nan 8.230 nan 0.000 0.433 41 D N 0.785 121.170 120.400 -0.026 0.000 2.078 41 D HA -0.175 4.469 4.640 0.007 0.000 0.193 41 D C 1.952 178.212 176.300 -0.066 0.000 0.990 41 D CA 1.773 55.751 54.000 -0.037 0.000 0.827 41 D CB -0.584 40.201 40.800 -0.025 0.000 0.975 41 D HN 0.333 nan 8.370 nan 0.000 0.451 42 I N 0.476 121.000 120.570 -0.076 0.000 2.194 42 I HA -0.244 3.930 4.170 0.007 0.000 0.246 42 I C 2.821 178.827 176.117 -0.185 0.000 1.093 42 I CA 0.994 62.202 61.300 -0.153 0.000 1.355 42 I CB -0.490 37.414 38.000 -0.159 0.000 1.046 42 I HN 0.161 nan 8.210 nan 0.000 0.413 43 V N 1.075 120.923 119.914 -0.111 0.000 2.282 43 V HA -0.325 3.799 4.120 0.007 0.000 0.249 43 V C 2.555 178.593 176.094 -0.092 0.000 1.057 43 V CA 2.754 64.999 62.300 -0.091 0.000 1.032 43 V CB -1.211 30.583 31.823 -0.049 0.000 0.645 43 V HN 0.540 nan 8.190 nan 0.000 0.447 44 T N -0.152 114.356 114.554 -0.077 0.000 2.732 44 T HA -0.115 4.239 4.350 0.007 0.000 0.261 44 T C 2.195 176.846 174.700 -0.083 0.000 1.040 44 T CA 1.894 63.956 62.100 -0.065 0.000 1.145 44 T CB -0.479 68.360 68.868 -0.048 0.000 0.866 44 T HN 0.610 nan 8.240 nan 0.000 0.427 45 K N 0.871 121.209 120.400 -0.103 0.000 2.515 45 K HA 0.303 4.627 4.320 0.007 0.000 0.196 45 K C 1.823 178.320 176.600 -0.173 0.000 1.038 45 K CA 1.692 57.910 56.287 -0.116 0.000 0.967 45 K CB -1.035 31.402 32.500 -0.105 0.000 0.780 45 K HN 0.722 nan 8.250 nan 0.000 0.483 46 E N -0.753 119.302 120.200 -0.242 0.000 2.633 46 E HA 0.165 4.519 4.350 0.007 0.000 0.214 46 E C 0.401 176.870 176.600 -0.219 0.000 0.898 46 E CA 0.038 56.235 56.400 -0.338 0.000 1.422 46 E CB 0.124 29.319 29.700 -0.842 0.000 1.398 46 E HN 0.355 nan 8.360 nan 0.000 0.752 47 R N 0.674 121.079 120.500 -0.159 0.000 3.079 47 R HA -0.095 4.249 4.340 0.007 0.000 0.254 47 R C -2.460 173.823 176.300 -0.029 0.000 0.900 47 R CA 0.720 56.776 56.100 -0.074 0.000 0.641 47 R CB -2.566 27.710 30.300 -0.039 0.000 1.307 47 R HN 0.443 nan 8.270 nan 0.000 0.477 48 P HA 0.074 nan 4.420 nan 0.000 0.271 48 P C 0.571 177.914 177.300 0.071 0.000 1.233 48 P CA -0.247 62.919 63.100 0.109 0.000 0.789 48 P CB 0.636 32.429 31.700 0.156 0.000 0.951 49 D N -0.480 119.970 120.400 0.083 0.000 2.213 49 D HA 0.050 4.694 4.640 0.007 0.000 0.205 49 D C 0.719 177.023 176.300 0.007 0.000 0.961 49 D CA 1.133 55.159 54.000 0.044 0.000 0.853 49 D CB 0.254 41.088 40.800 0.056 0.000 0.967 49 D HN 0.165 nan 8.370 nan 0.000 0.496 50 L N -0.415 120.801 121.223 -0.012 0.000 2.403 50 L HA 0.583 4.927 4.340 0.007 0.000 0.253 50 L C -1.787 175.060 176.870 -0.039 0.000 1.045 50 L CA -0.892 53.913 54.840 -0.058 0.000 0.845 50 L CB 2.741 44.716 42.059 -0.139 0.000 1.447 50 L HN -0.250 nan 8.230 nan 0.000 0.411 51 V N 3.271 123.153 119.914 -0.053 0.000 2.817 51 V HA 0.541 4.665 4.120 0.007 0.000 0.303 51 V C -1.721 174.358 176.094 -0.024 0.000 1.151 51 V CA -0.445 61.844 62.300 -0.017 0.000 0.929 51 V CB 2.044 33.868 31.823 0.002 0.000 1.030 51 V HN 0.732 nan 8.190 nan 0.000 0.427 52 L N 6.703 127.944 121.223 0.030 0.000 2.280 52 L HA 0.594 4.938 4.340 0.007 0.000 0.287 52 L C -0.280 176.636 176.870 0.078 0.000 1.023 52 L CA -0.439 54.441 54.840 0.067 0.000 0.819 52 L CB 1.577 43.762 42.059 0.210 0.000 1.212 52 L HN 0.498 nan 8.230 nan 0.000 0.420 53 L N 3.645 124.891 121.223 0.040 0.000 2.302 53 L HA 0.230 4.574 4.340 0.007 0.000 0.285 53 L C 0.023 176.925 176.870 0.054 0.000 1.090 53 L CA -0.457 54.406 54.840 0.039 0.000 0.866 53 L CB 0.671 42.733 42.059 0.006 0.000 1.244 53 L HN 0.628 nan 8.230 nan 0.000 0.435 54 D N 4.187 124.632 120.400 0.074 0.000 2.472 54 D HA -0.077 4.567 4.640 0.007 0.000 0.248 54 D C 1.008 177.331 176.300 0.038 0.000 1.174 54 D CA 0.147 54.186 54.000 0.064 0.000 0.883 54 D CB 0.944 41.788 40.800 0.072 0.000 1.149 54 D HN 0.397 nan 8.370 nan 0.000 0.488 55 M N 2.851 122.468 119.600 0.029 0.000 2.388 55 M HA -0.009 4.475 4.480 0.007 0.000 0.265 55 M C 1.091 177.399 176.300 0.013 0.000 1.088 55 M CA 0.874 56.184 55.300 0.017 0.000 1.134 55 M CB -1.019 31.588 32.600 0.013 0.000 1.384 55 M HN 0.465 nan 8.290 nan 0.000 0.447 56 K N 1.708 122.117 120.400 0.015 0.000 2.356 56 K HA 0.586 4.910 4.320 0.007 0.000 0.243 56 K C -0.469 176.140 176.600 0.015 0.000 1.072 56 K CA -0.027 56.267 56.287 0.011 0.000 1.014 56 K CB -0.625 31.880 32.500 0.008 0.000 1.523 56 K HN 0.319 nan 8.250 nan 0.000 0.455 57 I N 4.188 124.767 120.570 0.015 0.000 2.555 57 I HA 0.213 4.387 4.170 0.007 0.000 0.275 57 I C -2.206 173.919 176.117 0.014 0.000 1.082 57 I CA -2.256 59.054 61.300 0.018 0.000 1.167 57 I CB 1.800 39.813 38.000 0.022 0.000 1.312 57 I HN 0.396 nan 8.210 nan 0.000 0.493 58 P HA -0.208 nan 4.420 nan 0.000 0.242 58 P C 0.928 178.233 177.300 0.009 0.000 1.069 58 P CA 1.274 64.380 63.100 0.010 0.000 0.793 58 P CB -0.154 31.552 31.700 0.010 0.000 0.679 59 G N 1.756 110.560 108.800 0.007 0.000 2.157 59 G HA2 -0.290 3.674 3.960 0.007 0.000 0.248 59 G HA3 -0.290 3.674 3.960 0.007 0.000 0.248 59 G C -0.035 174.868 174.900 0.005 0.000 0.979 59 G CA 0.109 45.212 45.100 0.005 0.000 0.650 59 G HN 0.605 nan 8.290 nan 0.000 0.529 60 M N 1.214 120.818 119.600 0.006 0.000 2.294 60 M HA 0.401 4.885 4.480 0.007 0.000 0.335 60 M C -1.351 174.951 176.300 0.004 0.000 1.079 60 M CA -0.699 54.605 55.300 0.006 0.000 0.982 60 M CB 1.304 33.910 32.600 0.010 0.000 1.651 60 M HN 0.047 nan 8.290 nan 0.000 0.437 61 D N 3.127 123.528 120.400 0.002 0.000 2.467 61 D HA 0.273 4.917 4.640 0.007 0.000 0.220 61 D C 0.905 177.204 176.300 -0.001 0.000 1.103 61 D CA 0.054 54.053 54.000 -0.001 0.000 0.886 61 D CB 1.360 42.158 40.800 -0.003 0.000 1.025 61 D HN 0.913 nan 8.370 nan 0.000 0.514 62 G N 3.785 112.585 108.800 -0.001 0.000 2.471 62 G HA2 -0.158 3.806 3.960 0.007 0.000 0.219 62 G HA3 -0.158 3.806 3.960 0.007 0.000 0.219 62 G C 1.616 176.512 174.900 -0.007 0.000 1.125 62 G CA 0.185 45.284 45.100 -0.001 0.000 0.775 62 G HN 0.519 nan 8.290 nan 0.000 0.548 63 I N 1.234 121.798 120.570 -0.010 0.000 2.142 63 I HA -0.099 4.075 4.170 0.007 0.000 0.240 63 I C 2.527 178.637 176.117 -0.012 0.000 1.078 63 I CA 1.078 62.370 61.300 -0.014 0.000 1.343 63 I CB -0.890 37.100 38.000 -0.016 0.000 1.046 63 I HN 0.181 nan 8.210 nan 0.000 0.405 64 E N 0.784 120.978 120.200 -0.009 0.000 2.160 64 E HA -0.186 4.168 4.350 0.007 0.000 0.195 64 E C 2.204 178.800 176.600 -0.008 0.000 0.991 64 E CA 1.057 57.453 56.400 -0.008 0.000 0.810 64 E CB -0.162 29.534 29.700 -0.007 0.000 0.742 64 E HN 0.445 nan 8.360 nan 0.000 0.466 65 I N 0.645 121.211 120.570 -0.006 0.000 2.406 65 I HA -0.160 4.014 4.170 0.007 0.000 0.249 65 I C 2.434 178.546 176.117 -0.008 0.000 1.122 65 I CA 0.427 61.724 61.300 -0.005 0.000 1.431 65 I CB -1.101 36.899 38.000 -0.001 0.000 1.087 65 I HN 0.122 nan 8.210 nan 0.000 0.424 66 L N 1.750 122.967 121.223 -0.011 0.000 2.012 66 L HA -0.214 4.130 4.340 0.007 0.000 0.210 66 L C 2.421 179.282 176.870 -0.015 0.000 1.073 66 L CA 2.004 56.835 54.840 -0.015 0.000 0.748 66 L CB -0.789 41.258 42.059 -0.020 0.000 0.891 66 L HN 0.122 nan 8.230 nan 0.000 0.431 67 K N -0.572 119.820 120.400 -0.014 0.000 2.002 67 K HA -0.144 4.180 4.320 0.007 0.000 0.209 67 K C 2.131 178.724 176.600 -0.011 0.000 1.048 67 K CA 1.786 58.066 56.287 -0.013 0.000 0.930 67 K CB -0.402 32.091 32.500 -0.011 0.000 0.714 67 K HN 0.333 nan 8.250 nan 0.000 0.438 68 R N 0.579 121.073 120.500 -0.011 0.000 2.139 68 R HA -0.097 4.247 4.340 0.007 0.000 0.243 68 R C 2.333 178.626 176.300 -0.012 0.000 1.145 68 R CA 1.576 57.669 56.100 -0.011 0.000 0.976 68 R CB -0.328 29.966 30.300 -0.009 0.000 0.866 68 R HN 0.330 nan 8.270 nan 0.000 0.449 69 M N 0.065 119.657 119.600 -0.013 0.000 2.193 69 M HA -0.054 4.430 4.480 0.007 0.000 0.265 69 M C 2.109 178.400 176.300 -0.014 0.000 1.071 69 M CA 1.212 56.504 55.300 -0.014 0.000 1.140 69 M CB -0.229 32.363 32.600 -0.014 0.000 1.369 69 M HN -0.087 nan 8.290 nan 0.000 0.423 70 K N 0.728 121.120 120.400 -0.013 0.000 2.032 70 K HA -0.114 4.210 4.320 0.007 0.000 0.209 70 K C 2.024 178.617 176.600 -0.011 0.000 1.048 70 K CA 1.298 57.578 56.287 -0.012 0.000 0.927 70 K CB -0.687 31.805 32.500 -0.012 0.000 0.712 70 K HN 0.186 nan 8.250 nan 0.000 0.441 71 V N 1.716 121.623 119.914 -0.011 0.000 2.380 71 V HA -0.263 3.861 4.120 0.007 0.000 0.251 71 V C 2.262 178.349 176.094 -0.011 0.000 1.063 71 V CA 1.720 64.014 62.300 -0.010 0.000 1.055 71 V CB -0.339 31.478 31.823 -0.010 0.000 0.657 71 V HN 0.258 nan 8.190 nan 0.000 0.455 72 I N -1.258 119.304 120.570 -0.013 0.000 2.584 72 I HA -0.097 4.077 4.170 0.007 0.000 0.255 72 I C 2.094 178.201 176.117 -0.015 0.000 1.145 72 I CA 1.288 62.579 61.300 -0.016 0.000 1.462 72 I CB -0.069 37.919 38.000 -0.021 0.000 1.102 72 I HN 0.315 nan 8.210 nan 0.000 0.433 73 D N -0.567 119.824 120.400 -0.014 0.000 2.716 73 D HA 0.043 4.687 4.640 0.007 0.000 0.273 73 D C 1.568 177.864 176.300 -0.007 0.000 1.024 73 D CA 1.417 55.411 54.000 -0.011 0.000 0.944 73 D CB 0.770 41.563 40.800 -0.011 0.000 1.186 73 D HN 0.242 nan 8.370 nan 0.000 0.485 74 E N 0.914 121.110 120.200 -0.006 0.000 4.048 74 E HA -0.296 4.058 4.350 0.007 0.000 0.175 74 E C 0.961 177.560 176.600 -0.001 0.000 1.124 74 E CA 1.488 57.886 56.400 -0.004 0.000 2.528 74 E CB -2.715 26.983 29.700 -0.002 0.000 1.693 74 E HN 0.538 nan 8.360 nan 0.000 0.505 75 N N 1.294 119.995 118.700 0.001 0.000 2.515 75 N HA 0.207 4.951 4.740 0.007 0.000 0.185 75 N C 1.071 176.585 175.510 0.006 0.000 1.109 75 N CA 0.539 53.592 53.050 0.006 0.000 0.903 75 N CB 0.239 38.731 38.487 0.009 0.000 0.969 75 N HN 0.693 nan 8.380 nan 0.000 0.450 76 I N 2.189 122.760 120.570 0.000 0.000 2.932 76 I HA -0.112 4.062 4.170 0.007 0.000 0.295 76 I C 0.232 176.346 176.117 -0.006 0.000 1.227 76 I CA -0.160 61.138 61.300 -0.002 0.000 1.429 76 I CB 0.227 38.222 38.000 -0.008 0.000 1.339 76 I HN -0.024 nan 8.210 nan 0.000 0.589 77 R N 5.504 125.997 120.500 -0.010 0.000 2.265 77 R HA 0.565 4.909 4.340 0.007 0.000 0.328 77 R C -1.198 175.071 176.300 -0.052 0.000 0.969 77 R CA -0.545 55.543 56.100 -0.020 0.000 0.832 77 R CB 1.519 31.815 30.300 -0.007 0.000 1.139 77 R HN 0.540 nan 8.270 nan 0.000 0.457 78 V N 5.707 125.582 119.914 -0.064 0.000 2.483 78 V HA 0.604 4.728 4.120 0.007 0.000 0.295 78 V C -0.731 175.269 176.094 -0.157 0.000 1.035 78 V CA -0.610 61.637 62.300 -0.088 0.000 0.896 78 V CB 1.354 33.142 31.823 -0.057 0.000 0.986 78 V HN 0.692 nan 8.190 nan 0.000 0.447 79 I N 7.569 128.020 120.570 -0.198 0.000 2.468 79 I HA 0.445 4.619 4.170 0.007 0.000 0.285 79 I C 0.007 175.988 176.117 -0.228 0.000 1.039 79 I CA -0.619 60.474 61.300 -0.344 0.000 1.074 79 I CB 1.835 39.467 38.000 -0.614 0.000 1.228 79 I HN 0.755 nan 8.210 nan 0.000 0.436 80 I N 3.963 124.428 120.570 -0.174 0.000 2.662 80 I HA 0.462 4.636 4.170 0.007 0.000 0.291 80 I C -0.558 175.545 176.117 -0.022 0.000 1.046 80 I CA -0.105 61.157 61.300 -0.063 0.000 1.361 80 I CB 0.903 38.886 38.000 -0.029 0.000 1.429 80 I HN 0.486 nan 8.210 nan 0.000 0.558 81 M N 5.952 125.578 119.600 0.043 0.000 2.078 81 M HA 0.357 4.841 4.480 0.007 0.000 0.320 81 M C -0.491 175.846 176.300 0.061 0.000 0.969 81 M CA -0.498 54.851 55.300 0.082 0.000 0.929 81 M CB 1.702 34.374 32.600 0.120 0.000 1.504 81 M HN 0.863 nan 8.290 nan 0.000 0.419 82 T N 0.089 114.695 114.554 0.086 0.000 2.932 82 T HA 0.840 5.194 4.350 0.007 0.000 0.289 82 T C 0.065 174.797 174.700 0.053 0.000 1.039 82 T CA -0.941 61.212 62.100 0.088 0.000 1.024 82 T CB 1.873 70.846 68.868 0.175 0.000 1.090 82 T HN 0.672 nan 8.240 nan 0.000 0.496 83 A N 1.193 124.040 122.820 0.044 0.000 2.386 83 A HA 0.362 4.686 4.320 0.007 0.000 0.248 83 A C 0.037 177.694 177.584 0.123 0.000 1.082 83 A CA -0.560 51.506 52.037 0.048 0.000 0.789 83 A CB -0.537 18.488 19.000 0.041 0.000 1.025 83 A HN 0.942 nan 8.150 nan 0.000 0.490 84 Y N 1.759 122.045 120.300 -0.022 0.000 2.638 84 Y HA 0.248 4.801 4.550 0.006 0.000 0.351 84 Y C 1.063 176.984 175.900 0.035 0.000 1.271 84 Y CA 1.317 59.419 58.100 0.004 0.000 1.912 84 Y CB -0.842 37.610 38.460 -0.013 0.000 1.714 84 Y HN 1.012 nan 8.280 nan 0.000 0.409 85 G N 1.857 110.628 108.800 -0.049 0.000 2.566 85 G HA2 0.286 4.250 3.960 0.007 0.000 0.138 85 G HA3 0.286 4.250 3.960 0.007 0.000 0.138 85 G C -0.360 174.533 174.900 -0.012 0.000 1.133 85 G CA -0.171 44.884 45.100 -0.075 0.000 1.037 85 G HN 0.344 nan 8.290 nan 0.000 0.491 86 E N -0.836 119.338 120.200 -0.044 0.000 2.311 86 E HA -0.128 4.226 4.350 0.007 0.000 0.271 86 E C 0.953 177.490 176.600 -0.105 0.000 1.083 86 E CA 1.012 57.373 56.400 -0.066 0.000 0.780 86 E CB -1.642 28.036 29.700 -0.038 0.000 1.296 86 E HN 0.975 nan 8.360 nan 0.000 0.404 87 L N 0.813 121.982 121.223 -0.089 0.000 1.980 87 L HA -0.348 3.996 4.340 0.007 0.000 0.232 87 L C 1.751 178.569 176.870 -0.086 0.000 1.092 87 L CA 2.597 57.384 54.840 -0.087 0.000 0.808 87 L CB -0.228 41.794 42.059 -0.060 0.000 0.908 87 L HN 0.536 nan 8.230 nan 0.000 0.442 88 D N -0.848 119.513 120.400 -0.064 0.000 2.144 88 D HA -0.255 4.389 4.640 0.007 0.000 0.199 88 D C 2.098 178.361 176.300 -0.062 0.000 0.984 88 D CA 1.740 55.707 54.000 -0.055 0.000 0.834 88 D CB -0.160 40.616 40.800 -0.040 0.000 0.955 88 D HN 0.492 nan 8.370 nan 0.000 0.465 89 M N 0.624 120.185 119.600 -0.066 0.000 2.149 89 M HA -0.158 4.326 4.480 0.007 0.000 0.261 89 M C 2.181 178.427 176.300 -0.089 0.000 1.064 89 M CA 1.199 56.460 55.300 -0.065 0.000 1.102 89 M CB 0.008 32.575 32.600 -0.054 0.000 1.369 89 M HN -0.063 nan 8.290 nan 0.000 0.408 90 I N -0.638 119.849 120.570 -0.138 0.000 2.179 90 I HA -0.352 3.822 4.170 0.007 0.000 0.242 90 I C 2.691 178.734 176.117 -0.123 0.000 1.088 90 I CA 1.661 62.847 61.300 -0.190 0.000 1.357 90 I CB -0.693 37.104 38.000 -0.339 0.000 1.051 90 I HN 0.356 nan 8.210 nan 0.000 0.409 91 Q N 0.524 120.265 119.800 -0.098 0.000 2.014 91 Q HA -0.325 4.019 4.340 0.007 0.000 0.207 91 Q C 2.163 178.131 176.000 -0.053 0.000 0.993 91 Q CA 2.389 58.152 55.803 -0.067 0.000 0.850 91 Q CB -0.469 28.236 28.738 -0.056 0.000 0.916 91 Q HN 0.659 nan 8.270 nan 0.000 0.417 92 E N -0.747 119.422 120.200 -0.051 0.000 2.049 92 E HA -0.192 4.162 4.350 0.007 0.000 0.198 92 E C 2.236 178.812 176.600 -0.040 0.000 1.007 92 E CA 1.728 58.104 56.400 -0.040 0.000 0.809 92 E CB -0.348 29.331 29.700 -0.035 0.000 0.749 92 E HN 0.524 nan 8.360 nan 0.000 0.450 93 S N 0.155 115.826 115.700 -0.049 0.000 2.383 93 S HA -0.171 4.303 4.470 0.007 0.000 0.229 93 S C 1.823 176.396 174.600 -0.045 0.000 1.030 93 S CA 1.423 59.594 58.200 -0.047 0.000 1.002 93 S CB -0.173 62.992 63.200 -0.057 0.000 0.829 93 S HN 0.134 nan 8.310 nan 0.000 0.467 94 K N 1.351 121.721 120.400 -0.050 0.000 2.062 94 K HA 0.031 4.355 4.320 0.007 0.000 0.205 94 K C 1.999 178.583 176.600 -0.027 0.000 1.051 94 K CA 1.042 57.305 56.287 -0.039 0.000 0.941 94 K CB -0.199 32.277 32.500 -0.041 0.000 0.719 94 K HN 0.419 nan 8.250 nan 0.000 0.440 95 E N 0.134 120.317 120.200 -0.028 0.000 2.160 95 E HA -0.157 4.197 4.350 0.007 0.000 0.195 95 E C 1.454 178.043 176.600 -0.018 0.000 0.991 95 E CA 0.923 57.310 56.400 -0.020 0.000 0.810 95 E CB -0.111 29.577 29.700 -0.021 0.000 0.742 95 E HN 0.235 nan 8.360 nan 0.000 0.466 96 L N -0.591 120.619 121.223 -0.021 0.000 2.610 96 L HA 0.091 4.435 4.340 0.007 0.000 0.232 96 L C 1.472 178.331 176.870 -0.019 0.000 1.149 96 L CA 0.543 55.371 54.840 -0.020 0.000 0.872 96 L CB 0.040 42.086 42.059 -0.021 0.000 0.992 96 L HN 0.360 nan 8.230 nan 0.000 0.447 97 G N -0.640 108.149 108.800 -0.019 0.000 2.192 97 G HA2 -0.180 3.784 3.960 0.007 0.000 0.193 97 G HA3 -0.180 3.784 3.960 0.007 0.000 0.193 97 G C 0.374 175.259 174.900 -0.024 0.000 0.999 97 G CA -0.220 44.870 45.100 -0.016 0.000 0.659 97 G HN 0.403 nan 8.290 nan 0.000 0.503 98 A N 0.254 123.052 122.820 -0.037 0.000 2.477 98 A HA 0.655 4.979 4.320 0.007 0.000 0.246 98 A C 1.553 179.103 177.584 -0.057 0.000 1.078 98 A CA 0.588 52.589 52.037 -0.060 0.000 0.770 98 A CB 0.279 19.236 19.000 -0.072 0.000 1.011 98 A HN 0.734 nan 8.150 nan 0.000 0.494 99 L N 1.854 123.025 121.223 -0.086 0.000 2.056 99 L HA 0.062 4.405 4.340 0.007 0.000 0.207 99 L C 1.616 178.448 176.870 -0.064 0.000 1.078 99 L CA 2.504 57.316 54.840 -0.047 0.000 0.749 99 L CB -0.714 41.294 42.059 -0.085 0.000 0.901 99 L HN 0.939 nan 8.230 nan 0.000 0.433 100 T N -3.021 111.414 114.554 -0.197 0.000 2.661 100 T HA 0.384 4.738 4.350 0.007 0.000 0.305 100 T C -1.830 172.763 174.700 -0.178 0.000 1.535 100 T CA -0.355 61.657 62.100 -0.147 0.000 1.000 100 T CB 0.689 69.470 68.868 -0.145 0.000 1.811 100 T HN 0.469 nan 8.240 nan 0.000 0.471 101 H N -0.512 118.389 119.070 -0.283 0.000 2.895 101 H HA 0.788 5.347 4.556 0.005 0.000 0.373 101 H C -1.887 173.352 175.328 -0.149 0.000 1.174 101 H CA -0.939 54.959 56.048 -0.249 0.000 1.144 101 H CB 1.171 30.871 29.762 -0.103 0.000 1.793 101 H HN 0.324 nan 8.280 nan 0.000 0.551 102 F N 1.287 121.107 119.950 -0.217 0.000 2.507 102 F HA 0.679 5.209 4.527 0.005 0.000 0.325 102 F C 0.126 175.792 175.800 -0.224 0.000 1.116 102 F CA -0.769 57.093 58.000 -0.230 0.000 0.930 102 F CB 2.021 41.007 39.000 -0.023 0.000 1.146 102 F HN 0.888 nan 8.300 nan 0.000 0.447 103 A N 3.589 126.398 122.820 -0.018 0.000 2.282 103 A HA 0.747 5.071 4.320 0.007 0.000 0.319 103 A C -0.343 177.230 177.584 -0.019 0.000 1.121 103 A CA -0.766 51.290 52.037 0.031 0.000 0.836 103 A CB 0.848 19.928 19.000 0.133 0.000 1.146 103 A HN 0.706 nan 8.150 nan 0.000 0.494 104 K N 1.444 121.793 120.400 -0.085 0.000 2.156 104 K HA 0.474 4.798 4.320 0.007 0.000 0.254 104 K C -2.718 173.797 176.600 -0.142 0.000 0.950 104 K CA -1.781 54.340 56.287 -0.276 0.000 0.849 104 K CB 1.357 33.591 32.500 -0.444 0.000 1.100 104 K HN 0.448 nan 8.250 nan 0.000 0.434 105 P HA 0.026 nan 4.420 nan 0.000 0.271 105 P C -0.474 176.711 177.300 -0.191 0.000 1.216 105 P CA -0.021 62.930 63.100 -0.249 0.000 0.776 105 P CB 0.192 31.816 31.700 -0.126 0.000 0.881 106 F N 0.494 120.415 119.950 -0.048 0.000 2.640 106 F HA 0.063 4.594 4.527 0.007 0.000 0.329 106 F C 1.489 177.228 175.800 -0.102 0.000 1.224 106 F CA 0.660 58.611 58.000 -0.081 0.000 1.373 106 F CB -0.058 38.876 39.000 -0.109 0.000 1.129 106 F HN 0.258 nan 8.300 nan 0.000 0.610 107 D N 1.371 121.826 120.400 0.091 0.000 2.443 107 D HA 0.168 4.812 4.640 0.007 0.000 0.281 107 D C 1.147 177.413 176.300 -0.057 0.000 1.210 107 D CA -0.146 53.851 54.000 -0.004 0.000 0.875 107 D CB 0.368 41.153 40.800 -0.024 0.000 1.125 107 D HN 0.262 nan 8.370 nan 0.000 0.503 108 I N 1.107 121.636 120.570 -0.068 0.000 2.227 108 I HA -0.310 3.864 4.170 0.007 0.000 0.250 108 I C 1.492 177.524 176.117 -0.143 0.000 1.087 108 I CA 1.405 62.609 61.300 -0.160 0.000 1.352 108 I CB -0.683 37.216 38.000 -0.168 0.000 1.043 108 I HN 0.382 nan 8.210 nan 0.000 0.425 109 D N 0.704 121.051 120.400 -0.088 0.000 2.162 109 D HA -0.095 4.549 4.640 0.007 0.000 0.203 109 D C 2.310 178.583 176.300 -0.045 0.000 0.967 109 D CA 1.539 55.506 54.000 -0.056 0.000 0.840 109 D CB -0.073 40.707 40.800 -0.033 0.000 0.972 109 D HN 0.576 nan 8.370 nan 0.000 0.482 110 E N 1.532 121.693 120.200 -0.065 0.000 2.047 110 E HA -0.109 4.245 4.350 0.007 0.000 0.191 110 E C 2.185 178.712 176.600 -0.122 0.000 0.987 110 E CA 0.669 57.033 56.400 -0.060 0.000 0.799 110 E CB -1.011 28.658 29.700 -0.052 0.000 0.752 110 E HN 0.277 nan 8.360 nan 0.000 0.449 111 I N 0.062 120.451 120.570 -0.301 0.000 2.248 111 I HA -0.318 3.856 4.170 0.007 0.000 0.248 111 I C 2.930 179.018 176.117 -0.048 0.000 1.107 111 I CA 1.699 62.697 61.300 -0.503 0.000 1.373 111 I CB -0.196 37.483 38.000 -0.534 0.000 1.055 111 I HN 0.208 nan 8.210 nan 0.000 0.418 112 R N 0.338 120.858 120.500 0.033 0.000 2.075 112 R HA -0.139 4.205 4.340 0.007 0.000 0.232 112 R C 1.921 178.322 176.300 0.168 0.000 1.126 112 R CA 1.466 57.671 56.100 0.175 0.000 0.963 112 R CB -0.271 30.094 30.300 0.108 0.000 0.858 112 R HN 0.359 nan 8.270 nan 0.000 0.435 113 D N 0.641 121.106 120.400 0.109 0.000 2.084 113 D HA -0.108 4.536 4.640 0.007 0.000 0.196 113 D C 1.831 178.238 176.300 0.179 0.000 0.985 113 D CA 1.516 55.585 54.000 0.116 0.000 0.826 113 D CB -0.466 40.382 40.800 0.080 0.000 0.978 113 D HN 0.176 nan 8.370 nan 0.000 0.456 114 A N 0.957 123.908 122.820 0.218 0.000 1.842 114 A HA -0.217 4.107 4.320 0.007 0.000 0.217 114 A C 2.550 180.443 177.584 0.515 0.000 1.206 114 A CA 2.224 54.525 52.037 0.439 0.000 0.630 114 A CB -1.153 18.162 19.000 0.524 0.000 0.839 114 A HN 0.131 nan 8.150 nan 0.000 0.447 115 V N 0.500 120.631 119.914 0.361 0.000 2.511 115 V HA -0.327 3.797 4.120 0.007 0.000 0.257 115 V C 3.116 179.327 176.094 0.195 0.000 1.088 115 V CA 3.006 65.428 62.300 0.203 0.000 1.098 115 V CB -1.545 30.225 31.823 -0.089 0.000 0.674 115 V HN 0.832 nan 8.190 nan 0.000 0.470 116 K N 0.303 120.844 120.400 0.235 0.000 2.155 116 K HA -0.142 4.182 4.320 0.007 0.000 0.203 116 K C 2.170 178.858 176.600 0.145 0.000 1.052 116 K CA 1.688 58.105 56.287 0.217 0.000 0.948 116 K CB -0.435 32.174 32.500 0.183 0.000 0.728 116 K HN 0.631 nan 8.250 nan 0.000 0.448 117 K N -0.932 119.540 120.400 0.120 0.000 1.984 117 K HA -0.122 4.202 4.320 0.007 0.000 0.209 117 K C 2.069 178.596 176.600 -0.121 0.000 1.046 117 K CA 1.736 57.992 56.287 -0.053 0.000 0.934 117 K CB -0.325 32.066 32.500 -0.181 0.000 0.717 117 K HN 0.475 nan 8.250 nan 0.000 0.438 118 Y N -0.100 120.233 120.300 0.055 0.000 2.314 118 Y HA -0.010 4.543 4.550 0.005 0.000 0.293 118 Y C 0.936 176.843 175.900 0.013 0.000 1.129 118 Y CA 0.332 58.448 58.100 0.027 0.000 1.201 118 Y CB 0.232 38.702 38.460 0.017 0.000 0.999 118 Y HN 0.073 nan 8.280 nan 0.000 0.541 119 L N 1.645 122.967 121.223 0.164 0.000 2.551 119 L HA 0.473 4.817 4.340 0.007 0.000 0.248 119 L C -2.913 174.086 176.870 0.215 0.000 1.509 119 L CA -2.632 52.282 54.840 0.122 0.000 0.842 119 L CB 0.343 42.388 42.059 -0.024 0.000 1.087 119 L HN -0.260 nan 8.230 nan 0.000 0.512 120 P HA 0.008 nan 4.420 nan 0.000 0.263 120 P C -0.035 177.342 177.300 0.129 0.000 1.195 120 P CA 0.197 63.379 63.100 0.136 0.000 0.762 120 P CB 0.518 32.260 31.700 0.069 0.000 0.799 121 L N 2.905 124.178 121.223 0.084 0.000 2.485 121 L HA 0.267 4.611 4.340 0.007 0.000 0.279 121 L C 1.064 177.920 176.870 -0.022 0.000 1.124 121 L CA 1.032 55.849 54.840 -0.039 0.000 0.888 121 L CB -0.996 40.924 42.059 -0.233 0.000 1.217 121 L HN 0.705 nan 8.230 nan 0.000 0.464 122 K N 0.000 120.398 120.400 -0.003 0.000 2.780 122 K HA 0.000 4.324 4.320 0.007 0.000 0.191 122 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 122 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543