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 3nmp_1_C DATA FIRST_RESID 13 DATA SEQUENCE SEQKTLEPVI KTYHQFEPDP TTCTSLITQR IHAPASVVWP LIRRFDNPER DATA SEQUENCE YKHFVKRCRL ISGDGDVGSV REVTVISGLP FSTSTERLEF VDDDHRVLSF DATA SEQUENCE RVVGGEHRLK NYKSVTSVNE FLNQDSGKVY TVVLESYTVD IPEGNTEEDT DATA SEQUENCE KMFVDTVVKL NLQKLGVAAT SAPMHD 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.626 174.600 0.043 0.000 1.055 13 S CA 0.000 58.226 58.200 0.043 0.000 1.107 13 S CB 0.000 63.243 63.200 0.071 0.000 0.593 14 E N 1.752 121.923 120.200 -0.049 0.000 2.132 14 E HA -0.078 4.273 4.350 0.001 0.000 0.193 14 E C 2.009 178.577 176.600 -0.052 0.000 0.951 14 E CA 0.739 57.025 56.400 -0.190 0.000 0.843 14 E CB 0.024 29.488 29.700 -0.394 0.000 0.807 14 E HN 0.629 nan 8.360 nan 0.000 0.467 15 Q N 1.056 120.839 119.800 -0.029 0.000 2.152 15 Q HA -0.220 4.120 4.340 0.001 0.000 0.206 15 Q C 1.923 177.951 176.000 0.045 0.000 0.985 15 Q CA 1.487 57.296 55.803 0.010 0.000 0.863 15 Q CB -0.288 28.452 28.738 0.003 0.000 0.904 15 Q HN 0.063 nan 8.270 nan 0.000 0.422 16 K N 0.441 120.870 120.400 0.049 0.000 2.009 16 K HA -0.119 4.201 4.320 0.001 0.000 0.210 16 K C 2.284 178.934 176.600 0.085 0.000 1.049 16 K CA 2.042 58.363 56.287 0.058 0.000 0.929 16 K CB -0.272 32.261 32.500 0.053 0.000 0.714 16 K HN 0.324 nan 8.250 nan 0.000 0.440 17 T N 2.023 116.658 114.554 0.136 0.000 2.708 17 T HA -0.099 4.252 4.350 0.001 0.000 0.266 17 T C 1.840 176.637 174.700 0.161 0.000 1.037 17 T CA 1.103 63.304 62.100 0.168 0.000 1.146 17 T CB -0.164 68.889 68.868 0.308 0.000 0.865 17 T HN 0.119 nan 8.240 nan 0.000 0.435 18 L N 0.662 121.999 121.223 0.191 0.000 2.478 18 L HA 0.081 4.421 4.340 0.001 0.000 0.223 18 L C 2.647 179.594 176.870 0.127 0.000 1.140 18 L CA 0.651 55.596 54.840 0.176 0.000 0.842 18 L CB -0.471 41.695 42.059 0.178 0.000 0.953 18 L HN 0.344 nan 8.230 nan 0.000 0.452 19 E N 1.245 121.501 120.200 0.092 0.000 2.038 19 E HA -0.204 4.146 4.350 0.001 0.000 0.195 19 E C -0.548 176.088 176.600 0.061 0.000 1.000 19 E CA 1.549 57.989 56.400 0.067 0.000 0.803 19 E CB -0.511 29.216 29.700 0.045 0.000 0.750 19 E HN 0.302 nan 8.360 nan 0.000 0.448 20 P HA -0.100 nan 4.420 nan 0.000 0.219 20 P C 1.565 178.886 177.300 0.034 0.000 1.150 20 P CA 0.960 64.072 63.100 0.019 0.000 0.814 20 P CB 0.045 31.746 31.700 0.003 0.000 0.787 21 V N 1.166 121.141 119.914 0.102 0.000 2.358 21 V HA -0.207 3.913 4.120 0.001 0.000 0.246 21 V C 2.688 178.927 176.094 0.242 0.000 1.047 21 V CA 1.532 63.952 62.300 0.200 0.000 1.035 21 V CB -1.064 30.895 31.823 0.228 0.000 0.658 21 V HN 0.043 nan 8.190 nan 0.000 0.452 22 I N -0.334 120.384 120.570 0.245 0.000 2.179 22 I HA -0.204 3.966 4.170 0.001 0.000 0.242 22 I C 2.618 178.819 176.117 0.141 0.000 1.088 22 I CA 1.640 63.113 61.300 0.287 0.000 1.357 22 I CB -0.225 37.899 38.000 0.206 0.000 1.051 22 I HN 0.193 nan 8.210 nan 0.000 0.409 23 K N 0.578 121.015 120.400 0.061 0.000 2.103 23 K HA -0.125 4.196 4.320 0.001 0.000 0.207 23 K C 1.963 178.515 176.600 -0.079 0.000 1.048 23 K CA 1.921 58.206 56.287 -0.003 0.000 0.930 23 K CB -0.649 31.840 32.500 -0.018 0.000 0.716 23 K HN 0.467 nan 8.250 nan 0.000 0.444 24 T N 0.138 114.603 114.554 -0.149 0.000 2.643 24 T HA -0.080 4.271 4.350 0.001 0.000 0.256 24 T C 1.904 176.344 174.700 -0.434 0.000 1.061 24 T CA 1.359 63.224 62.100 -0.392 0.000 1.163 24 T CB -0.433 68.036 68.868 -0.665 0.000 0.865 24 T HN 0.193 nan 8.240 nan 0.000 0.407 25 Y N 0.036 120.235 120.300 -0.169 0.000 2.476 25 Y HA 0.183 4.733 4.550 0.001 0.000 0.283 25 Y C 1.983 177.713 175.900 -0.283 0.000 1.109 25 Y CA 0.363 58.300 58.100 -0.272 0.000 1.246 25 Y CB 0.083 38.313 38.460 -0.382 0.000 1.068 25 Y HN 0.319 nan 8.280 nan 0.000 0.552 26 H N 0.302 119.479 119.070 0.179 0.000 2.524 26 H HA 0.238 4.794 4.556 0.001 0.000 0.299 26 H C -0.231 175.147 175.328 0.084 0.000 1.074 26 H CA -0.040 56.083 56.048 0.124 0.000 1.115 26 H CB 0.083 29.913 29.762 0.115 0.000 1.522 26 H HN 0.353 nan 8.280 nan 0.000 0.543 27 Q N 0.396 120.281 119.800 0.141 0.000 2.274 27 Q HA 0.400 4.740 4.340 0.001 0.000 0.260 27 Q C -1.534 174.567 176.000 0.168 0.000 0.974 27 Q CA -0.689 55.180 55.803 0.111 0.000 0.876 27 Q CB 1.653 30.411 28.738 0.033 0.000 1.297 27 Q HN 0.126 nan 8.270 nan 0.000 0.446 28 F N 1.093 121.025 119.950 -0.029 0.000 2.611 28 F HA 0.381 4.909 4.527 0.001 0.000 0.324 28 F C -0.658 175.118 175.800 -0.040 0.000 1.061 28 F CA -0.818 57.157 58.000 -0.042 0.000 0.954 28 F CB 1.919 40.886 39.000 -0.056 0.000 1.301 28 F HN 0.542 nan 8.300 nan 0.000 0.482 29 E N 3.950 123.726 120.200 -0.707 0.000 2.360 29 E HA 0.183 4.533 4.350 0.001 0.000 0.269 29 E C -2.236 174.276 176.600 -0.145 0.000 1.022 29 E CA -1.684 54.468 56.400 -0.412 0.000 0.887 29 E CB 0.298 29.684 29.700 -0.523 0.000 0.990 29 E HN 0.207 nan 8.360 nan 0.000 0.426 30 P HA -0.004 nan 4.420 nan 0.000 0.256 30 P C -1.003 176.310 177.300 0.022 0.000 1.688 30 P CA 0.126 63.236 63.100 0.017 0.000 1.162 30 P CB 0.148 31.847 31.700 -0.002 0.000 1.870 31 D N 4.321 124.768 120.400 0.078 0.000 2.274 31 D HA 0.138 4.778 4.640 0.001 0.000 0.239 31 D C -1.201 175.145 176.300 0.077 0.000 1.104 31 D CA -2.215 51.831 54.000 0.077 0.000 0.840 31 D CB 1.788 42.669 40.800 0.136 0.000 1.100 31 D HN 0.149 nan 8.370 nan 0.000 0.477 32 P HA -0.072 nan 4.420 nan 0.000 0.229 32 P C 1.046 178.373 177.300 0.045 0.000 1.160 32 P CA 0.769 63.894 63.100 0.041 0.000 0.777 32 P CB 0.131 31.847 31.700 0.027 0.000 0.814 33 T N -3.508 111.078 114.554 0.053 0.000 3.081 33 T HA 0.049 4.399 4.350 0.001 0.000 0.255 33 T C 0.925 175.664 174.700 0.065 0.000 1.113 33 T CA 0.420 62.552 62.100 0.053 0.000 1.082 33 T CB -0.924 67.974 68.868 0.051 0.000 0.939 33 T HN 0.218 nan 8.240 nan 0.000 0.506 34 T N -0.853 113.749 114.554 0.080 0.000 2.942 34 T HA 0.600 4.951 4.350 0.001 0.000 0.289 34 T C -0.666 174.066 174.700 0.052 0.000 1.044 34 T CA -1.048 61.097 62.100 0.074 0.000 1.023 34 T CB 1.488 70.412 68.868 0.094 0.000 1.123 34 T HN 0.261 nan 8.240 nan 0.000 0.512 35 C N 3.258 122.576 119.300 0.030 0.000 2.322 35 C HA 0.878 5.338 4.460 0.001 0.000 0.324 35 C C 0.361 175.269 174.990 -0.136 0.000 1.284 35 C CA 0.132 59.153 59.018 0.006 0.000 1.606 35 C CB -0.384 27.412 27.740 0.093 0.000 2.251 35 C HN 1.244 nan 8.230 nan 0.000 0.502 36 T N 2.494 116.912 114.554 -0.227 0.000 2.907 36 T HA 0.815 5.165 4.350 0.001 0.000 0.292 36 T C -0.627 173.781 174.700 -0.487 0.000 1.043 36 T CA -0.470 61.348 62.100 -0.470 0.000 1.003 36 T CB 1.765 70.453 68.868 -0.301 0.000 1.084 36 T HN 1.046 nan 8.240 nan 0.000 0.483 37 S N 1.238 116.508 115.700 -0.716 0.000 2.565 37 S HA 0.613 5.084 4.470 0.001 0.000 0.269 37 S C -2.119 172.323 174.600 -0.263 0.000 1.153 37 S CA -0.925 57.029 58.200 -0.410 0.000 0.835 37 S CB 1.639 64.654 63.200 -0.309 0.000 1.122 37 S HN 0.973 nan 8.310 nan 0.000 0.462 38 L N 4.307 125.475 121.223 -0.092 0.000 2.342 38 L HA 0.665 5.005 4.340 0.001 0.000 0.276 38 L C -1.427 175.443 176.870 0.001 0.000 0.997 38 L CA -0.612 54.200 54.840 -0.047 0.000 0.838 38 L CB 1.041 43.073 42.059 -0.045 0.000 1.224 38 L HN 0.819 nan 8.230 nan 0.000 0.416 39 I N 4.138 124.730 120.570 0.037 0.000 2.392 39 I HA 0.500 4.670 4.170 0.001 0.000 0.295 39 I C -0.274 175.854 176.117 0.017 0.000 0.985 39 I CA 0.216 61.547 61.300 0.052 0.000 1.221 39 I CB 1.982 40.046 38.000 0.106 0.000 1.366 39 I HN 0.563 nan 8.210 nan 0.000 0.467 40 T N 6.590 121.156 114.554 0.019 0.000 2.829 40 T HA 0.580 4.930 4.350 0.001 0.000 0.280 40 T C -0.998 173.718 174.700 0.028 0.000 0.999 40 T CA -0.439 61.671 62.100 0.017 0.000 0.983 40 T CB 1.296 70.170 68.868 0.010 0.000 0.968 40 T HN 0.544 nan 8.240 nan 0.000 0.446 41 Q N 1.961 121.785 119.800 0.039 0.000 2.263 41 Q HA 0.437 4.777 4.340 0.001 0.000 0.266 41 Q C -1.183 174.845 176.000 0.048 0.000 1.002 41 Q CA -0.517 55.306 55.803 0.034 0.000 0.790 41 Q CB 1.352 30.115 28.738 0.040 0.000 1.272 41 Q HN 0.516 nan 8.270 nan 0.000 0.435 42 R N 3.749 124.258 120.500 0.015 0.000 2.312 42 R HA 0.649 4.989 4.340 0.001 0.000 0.311 42 R C -0.708 175.574 176.300 -0.030 0.000 1.004 42 R CA -0.337 55.777 56.100 0.024 0.000 0.902 42 R CB 0.811 31.065 30.300 -0.077 0.000 1.073 42 R HN 0.695 nan 8.270 nan 0.000 0.457 43 I N 2.502 123.100 120.570 0.047 0.000 2.533 43 I HA 0.166 4.336 4.170 0.001 0.000 0.290 43 I C -0.312 175.866 176.117 0.103 0.000 1.056 43 I CA -0.741 60.572 61.300 0.021 0.000 1.057 43 I CB 2.197 40.234 38.000 0.061 0.000 1.240 43 I HN 0.652 nan 8.210 nan 0.000 0.423 44 H N 5.464 124.595 119.070 0.102 0.000 3.220 44 H HA 0.516 5.073 4.556 0.001 0.000 0.225 44 H C -0.045 175.341 175.328 0.098 0.000 1.869 44 H CA -0.301 55.812 56.048 0.109 0.000 1.428 44 H CB 0.110 29.908 29.762 0.061 0.000 1.792 44 H HN 0.646 nan 8.280 nan 0.000 0.595 45 A N 2.204 125.158 122.820 0.224 0.000 2.605 45 A HA 0.400 4.720 4.320 0.001 0.000 0.294 45 A C -2.869 174.783 177.584 0.113 0.000 1.062 45 A CA -1.619 50.502 52.037 0.139 0.000 0.682 45 A CB 1.469 20.529 19.000 0.100 0.000 1.278 45 A HN 0.118 nan 8.150 nan 0.000 0.410 46 P HA 0.381 nan 4.420 nan 0.000 0.276 46 P C 0.868 178.192 177.300 0.039 0.000 1.244 46 P CA 0.468 63.594 63.100 0.044 0.000 0.801 46 P CB 1.180 32.898 31.700 0.029 0.000 1.006 47 A N 1.971 124.796 122.820 0.009 0.000 1.933 47 A HA -0.174 4.146 4.320 0.001 0.000 0.218 47 A C 2.188 179.809 177.584 0.063 0.000 1.175 47 A CA 2.259 54.306 52.037 0.017 0.000 0.628 47 A CB -1.820 17.148 19.000 -0.054 0.000 0.814 47 A HN 0.660 nan 8.150 nan 0.000 0.444 48 S N -0.528 115.198 115.700 0.043 0.000 2.440 48 S HA -0.097 4.374 4.470 0.001 0.000 0.238 48 S C 1.535 176.185 174.600 0.083 0.000 1.010 48 S CA 1.508 59.749 58.200 0.069 0.000 0.972 48 S CB -0.568 62.653 63.200 0.036 0.000 0.774 48 S HN 0.284 nan 8.310 nan 0.000 0.501 49 V N 0.716 120.670 119.914 0.066 0.000 2.685 49 V HA 0.056 4.177 4.120 0.001 0.000 0.244 49 V C 2.524 178.644 176.094 0.043 0.000 1.054 49 V CA 0.823 63.154 62.300 0.051 0.000 1.076 49 V CB -0.321 31.527 31.823 0.042 0.000 0.725 49 V HN 0.413 nan 8.190 nan 0.000 0.467 50 V N -0.139 119.810 119.914 0.058 0.000 2.307 50 V HA -0.271 3.849 4.120 0.001 0.000 0.245 50 V C 2.128 178.252 176.094 0.050 0.000 1.045 50 V CA 2.451 64.770 62.300 0.032 0.000 1.024 50 V CB -0.695 31.159 31.823 0.051 0.000 0.651 50 V HN 0.783 nan 8.190 nan 0.000 0.449 51 W N 2.000 123.258 121.300 -0.069 0.000 2.335 51 W HA -0.143 4.518 4.660 0.000 0.000 0.311 51 W C -0.492 175.992 176.519 -0.057 0.000 1.213 51 W CA 1.786 59.092 57.345 -0.066 0.000 1.274 51 W CB -1.461 27.966 29.460 -0.055 0.000 1.148 51 W HN 0.346 nan 8.180 nan 0.000 0.498 52 P HA -0.223 nan 4.420 nan 0.000 0.217 52 P C 1.812 178.954 177.300 -0.262 0.000 1.148 52 P CA 1.576 64.520 63.100 -0.260 0.000 0.828 52 P CB -0.332 31.325 31.700 -0.072 0.000 0.783 53 L N -1.465 119.635 121.223 -0.206 0.000 2.093 53 L HA -0.080 4.261 4.340 0.001 0.000 0.208 53 L C 2.329 179.070 176.870 -0.215 0.000 1.085 53 L CA 1.567 56.297 54.840 -0.182 0.000 0.755 53 L CB -1.511 40.416 42.059 -0.220 0.000 0.904 53 L HN 0.036 nan 8.230 nan 0.000 0.435 54 I N -0.750 119.604 120.570 -0.360 0.000 2.353 54 I HA -0.242 3.928 4.170 0.001 0.000 0.248 54 I C 2.653 178.549 176.117 -0.368 0.000 1.119 54 I CA 0.625 61.752 61.300 -0.287 0.000 1.417 54 I CB -0.170 37.685 38.000 -0.242 0.000 1.078 54 I HN 0.166 nan 8.210 nan 0.000 0.421 55 R N 1.562 121.619 120.500 -0.738 0.000 2.115 55 R HA -0.073 4.267 4.340 0.001 0.000 0.226 55 R C 1.299 177.434 176.300 -0.274 0.000 1.100 55 R CA 0.722 56.386 56.100 -0.727 0.000 0.980 55 R CB -0.311 29.302 30.300 -1.145 0.000 0.875 55 R HN -0.029 nan 8.270 nan 0.000 0.445 56 R N 0.957 121.340 120.500 -0.196 0.000 2.853 56 R HA -0.015 4.325 4.340 0.001 0.000 0.238 56 R C 0.367 176.664 176.300 -0.004 0.000 1.538 56 R CA -0.056 55.999 56.100 -0.076 0.000 1.166 56 R CB -1.472 28.783 30.300 -0.075 0.000 1.201 56 R HN 0.189 nan 8.270 nan 0.000 0.606 57 F N 1.725 121.593 119.950 -0.136 0.000 2.154 57 F HA -0.251 4.276 4.527 0.001 0.000 0.301 57 F C 1.419 177.145 175.800 -0.123 0.000 1.087 57 F CA 2.408 60.332 58.000 -0.128 0.000 1.274 57 F CB 0.123 39.064 39.000 -0.099 0.000 1.009 57 F HN 0.634 nan 8.300 nan 0.000 0.485 58 D N -1.619 118.741 120.400 -0.067 0.000 2.324 58 D HA -0.051 4.589 4.640 0.001 0.000 0.235 58 D C -0.001 176.192 176.300 -0.178 0.000 1.095 58 D CA 0.327 54.236 54.000 -0.152 0.000 0.871 58 D CB -1.074 39.704 40.800 -0.037 0.000 0.906 58 D HN 0.319 nan 8.370 nan 0.000 0.522 59 N N -0.385 118.200 118.700 -0.191 0.000 2.646 59 N HA 0.220 4.960 4.740 0.001 0.000 0.296 59 N C -2.277 173.108 175.510 -0.209 0.000 1.886 59 N CA -1.075 51.873 53.050 -0.171 0.000 0.855 59 N CB 1.362 39.786 38.487 -0.106 0.000 1.336 59 N HN -0.111 nan 8.380 nan 0.000 0.496 60 P HA -0.112 nan 4.420 nan 0.000 0.229 60 P C 1.171 178.183 177.300 -0.479 0.000 1.160 60 P CA 0.739 63.576 63.100 -0.439 0.000 0.777 60 P CB 0.221 31.604 31.700 -0.529 0.000 0.814 61 E N 1.084 121.086 120.200 -0.330 0.000 2.338 61 E HA -0.184 4.167 4.350 0.001 0.000 0.197 61 E C 1.540 177.986 176.600 -0.256 0.000 1.007 61 E CA 0.907 57.137 56.400 -0.284 0.000 0.849 61 E CB -0.693 28.886 29.700 -0.202 0.000 0.774 61 E HN 0.265 nan 8.360 nan 0.000 0.506 62 R N 0.036 120.404 120.500 -0.219 0.000 2.159 62 R HA -0.145 4.196 4.340 0.001 0.000 0.237 62 R C 1.170 177.428 176.300 -0.071 0.000 1.131 62 R CA 1.886 57.885 56.100 -0.168 0.000 0.982 62 R CB -0.395 29.814 30.300 -0.152 0.000 0.868 62 R HN 0.514 nan 8.270 nan 0.000 0.453 63 Y N -2.176 117.989 120.300 -0.225 0.000 2.825 63 Y HA 0.468 5.019 4.550 0.001 0.000 0.259 63 Y C -0.772 174.958 175.900 -0.283 0.000 1.113 63 Y CA -0.967 56.994 58.100 -0.232 0.000 1.241 63 Y CB 0.299 38.666 38.460 -0.156 0.000 1.331 63 Y HN -0.322 nan 8.280 nan 0.000 0.570 64 K N 1.983 122.001 120.400 -0.636 0.000 2.292 64 K HA 0.332 4.652 4.320 0.001 0.000 0.257 64 K C -0.712 175.621 176.600 -0.444 0.000 0.940 64 K CA -0.842 55.117 56.287 -0.545 0.000 0.811 64 K CB 1.378 33.545 32.500 -0.554 0.000 1.120 64 K HN 0.211 nan 8.250 nan 0.000 0.428 65 H N 1.463 120.406 119.070 -0.213 0.000 2.597 65 H HA 0.138 4.694 4.556 0.001 0.000 0.370 65 H C 0.351 175.544 175.328 -0.226 0.000 1.281 65 H CA 0.032 55.870 56.048 -0.350 0.000 1.422 65 H CB 0.328 29.724 29.762 -0.612 0.000 1.524 65 H HN 0.646 nan 8.280 nan 0.000 0.607 66 F N -1.550 118.410 119.950 0.017 0.000 3.074 66 F HA -0.205 4.322 4.527 0.001 0.000 0.289 66 F C -0.357 175.375 175.800 -0.114 0.000 0.863 66 F CA -0.046 57.922 58.000 -0.055 0.000 1.121 66 F CB -1.744 37.216 39.000 -0.066 0.000 1.169 66 F HN 0.128 nan 8.300 nan 0.000 0.570 67 V N 0.717 120.612 119.914 -0.031 0.000 2.454 67 V HA 0.090 4.210 4.120 0.001 0.000 0.267 67 V C 0.997 177.030 176.094 -0.102 0.000 0.993 67 V CA -0.515 61.725 62.300 -0.100 0.000 0.836 67 V CB 1.345 33.065 31.823 -0.173 0.000 1.055 67 V HN 0.342 nan 8.190 nan 0.000 0.452 68 K N 3.046 123.404 120.400 -0.070 0.000 2.057 68 K HA 0.019 4.340 4.320 0.001 0.000 0.206 68 K C 1.005 177.574 176.600 -0.052 0.000 1.050 68 K CA 0.754 57.013 56.287 -0.046 0.000 0.935 68 K CB 0.772 33.270 32.500 -0.003 0.000 0.715 68 K HN 0.436 nan 8.250 nan 0.000 0.439 69 R N -0.250 120.211 120.500 -0.064 0.000 2.626 69 R HA 0.330 4.671 4.340 0.001 0.000 0.274 69 R C -2.150 174.094 176.300 -0.093 0.000 1.031 69 R CA -0.753 55.312 56.100 -0.059 0.000 0.898 69 R CB 2.295 32.592 30.300 -0.006 0.000 1.222 69 R HN 0.310 nan 8.270 nan 0.000 0.455 70 C N 3.775 123.013 119.300 -0.104 0.000 2.712 70 C HA 0.844 5.304 4.460 0.001 0.000 0.308 70 C C -1.402 173.530 174.990 -0.098 0.000 1.201 70 C CA -0.470 58.466 59.018 -0.136 0.000 1.554 70 C CB 1.329 28.946 27.740 -0.205 0.000 2.117 70 C HN 1.040 nan 8.230 nan 0.000 0.480 71 R N 4.046 124.492 120.500 -0.090 0.000 2.604 71 R HA 0.596 4.936 4.340 0.001 0.000 0.261 71 R C -2.283 173.996 176.300 -0.035 0.000 1.080 71 R CA -0.849 55.221 56.100 -0.050 0.000 0.917 71 R CB 0.598 30.886 30.300 -0.020 0.000 1.252 71 R HN 0.460 nan 8.270 nan 0.000 0.456 72 L N 4.023 125.241 121.223 -0.007 0.000 2.361 72 L HA 0.256 4.596 4.340 0.001 0.000 0.278 72 L C 1.181 178.073 176.870 0.037 0.000 1.113 72 L CA -0.066 54.793 54.840 0.032 0.000 0.849 72 L CB 1.110 43.204 42.059 0.057 0.000 1.155 72 L HN 0.807 nan 8.230 nan 0.000 0.452 73 I N -0.829 119.770 120.570 0.049 0.000 3.956 73 I HA 0.340 4.510 4.170 0.001 0.000 0.333 73 I C 0.482 176.630 176.117 0.052 0.000 1.302 73 I CA 0.081 61.409 61.300 0.046 0.000 1.122 73 I CB 0.429 38.457 38.000 0.046 0.000 1.013 73 I HN 0.506 nan 8.210 nan 0.000 0.405 74 S N 0.423 116.162 115.700 0.064 0.000 2.570 74 S HA 0.638 5.108 4.470 0.001 0.000 0.286 74 S C -0.331 174.307 174.600 0.063 0.000 1.143 74 S CA 0.251 58.486 58.200 0.058 0.000 0.921 74 S CB 0.972 64.207 63.200 0.059 0.000 1.108 74 S HN 1.124 nan 8.310 nan 0.000 0.456 75 G N 3.352 112.179 108.800 0.045 0.000 2.710 75 G HA2 -0.057 3.903 3.960 0.001 0.000 0.668 75 G HA3 -0.057 3.903 3.960 0.001 0.000 0.668 75 G C -0.763 174.161 174.900 0.040 0.000 1.320 75 G CA 0.022 45.144 45.100 0.036 0.000 0.860 75 G HN 0.663 nan 8.290 nan 0.000 0.538 76 D N 0.744 121.162 120.400 0.029 0.000 2.571 76 D HA 0.416 5.056 4.640 0.001 0.000 0.239 76 D C 1.531 177.852 176.300 0.035 0.000 1.267 76 D CA 1.205 55.224 54.000 0.031 0.000 0.823 76 D CB 0.377 41.188 40.800 0.019 0.000 1.056 76 D HN 1.915 nan 8.370 nan 0.000 0.494 77 G N 1.196 110.022 108.800 0.045 0.000 2.184 77 G HA2 -0.180 3.780 3.960 0.001 0.000 0.206 77 G HA3 -0.180 3.780 3.960 0.001 0.000 0.206 77 G C 0.008 174.886 174.900 -0.038 0.000 0.995 77 G CA -0.422 44.713 45.100 0.058 0.000 0.651 77 G HN 0.191 nan 8.290 nan 0.000 0.511 78 D N 0.063 120.427 120.400 -0.061 0.000 2.478 78 D HA 0.508 5.149 4.640 0.001 0.000 0.263 78 D C 1.273 177.482 176.300 -0.151 0.000 1.153 78 D CA 0.175 54.118 54.000 -0.094 0.000 1.038 78 D CB 1.274 42.046 40.800 -0.047 0.000 1.120 78 D HN 0.767 nan 8.370 nan 0.000 0.564 79 V N -1.835 118.003 119.914 -0.127 0.000 2.681 79 V HA 0.353 4.473 4.120 0.001 0.000 0.306 79 V C 1.307 177.353 176.094 -0.081 0.000 1.077 79 V CA 0.600 62.830 62.300 -0.116 0.000 1.224 79 V CB -0.107 31.692 31.823 -0.042 0.000 0.879 79 V HN 0.941 nan 8.190 nan 0.000 0.494 80 G N 2.504 111.251 108.800 -0.089 0.000 2.213 80 G HA2 -0.218 3.742 3.960 0.001 0.000 0.226 80 G HA3 -0.218 3.742 3.960 0.001 0.000 0.226 80 G C 0.384 175.268 174.900 -0.027 0.000 0.992 80 G CA 0.075 45.156 45.100 -0.031 0.000 0.632 80 G HN 1.192 nan 8.290 nan 0.000 0.511 81 S N -0.315 115.334 115.700 -0.086 0.000 2.572 81 S HA 0.512 4.983 4.470 0.001 0.000 0.279 81 S C 0.259 174.932 174.600 0.122 0.000 1.341 81 S CA 0.239 58.437 58.200 -0.003 0.000 1.043 81 S CB 1.980 65.168 63.200 -0.020 0.000 0.887 81 S HN 0.880 nan 8.310 nan 0.000 0.516 82 V N 3.888 123.929 119.914 0.211 0.000 2.577 82 V HA 0.497 4.618 4.120 0.001 0.000 0.303 82 V C -0.058 176.166 176.094 0.217 0.000 1.042 82 V CA -0.890 61.564 62.300 0.257 0.000 0.872 82 V CB 1.602 33.514 31.823 0.149 0.000 0.998 82 V HN 0.909 nan 8.190 nan 0.000 0.423 83 R N 2.543 123.149 120.500 0.176 0.000 2.589 83 R HA 0.747 5.088 4.340 0.001 0.000 0.293 83 R C -0.770 175.499 176.300 -0.053 0.000 0.963 83 R CA -0.763 55.319 56.100 -0.031 0.000 0.905 83 R CB 2.398 32.509 30.300 -0.315 0.000 1.144 83 R HN 0.652 nan 8.270 nan 0.000 0.459 84 E N 2.589 122.758 120.200 -0.052 0.000 2.081 84 E HA 0.219 4.569 4.350 0.001 0.000 0.276 84 E C -1.091 175.451 176.600 -0.096 0.000 0.950 84 E CA -0.763 55.610 56.400 -0.046 0.000 0.776 84 E CB 1.606 31.304 29.700 -0.004 0.000 1.094 84 E HN 0.425 nan 8.360 nan 0.000 0.402 85 V N 3.919 123.754 119.914 -0.131 0.000 2.370 85 V HA 0.201 4.321 4.120 0.001 0.000 0.279 85 V C 0.385 176.366 176.094 -0.189 0.000 1.029 85 V CA -0.725 61.471 62.300 -0.172 0.000 0.870 85 V CB 1.413 33.109 31.823 -0.211 0.000 0.984 85 V HN 0.682 nan 8.190 nan 0.000 0.451 86 T N 5.120 119.554 114.554 -0.201 0.000 2.747 86 T HA 0.368 4.718 4.350 0.001 0.000 0.301 86 T C -0.425 174.098 174.700 -0.296 0.000 0.952 86 T CA -0.247 61.650 62.100 -0.339 0.000 0.983 86 T CB 0.796 69.469 68.868 -0.324 0.000 0.930 86 T HN 0.566 nan 8.240 nan 0.000 0.494 87 V N 7.595 127.322 119.914 -0.311 0.000 2.546 87 V HA 0.484 4.604 4.120 0.001 0.000 0.284 87 V C 0.170 176.163 176.094 -0.168 0.000 1.050 87 V CA -0.816 61.362 62.300 -0.202 0.000 0.981 87 V CB 0.465 32.164 31.823 -0.207 0.000 0.990 87 V HN 0.859 nan 8.190 nan 0.000 0.474 88 I N 7.111 127.663 120.570 -0.030 0.000 2.379 88 I HA 0.355 4.525 4.170 0.001 0.000 0.290 88 I C 0.543 176.686 176.117 0.044 0.000 1.063 88 I CA 0.747 62.070 61.300 0.037 0.000 1.351 88 I CB 0.843 38.918 38.000 0.125 0.000 1.410 88 I HN 0.685 nan 8.210 nan 0.000 0.505 89 S N 3.449 119.139 115.700 -0.016 0.000 2.851 89 S HA 0.640 5.110 4.470 0.001 0.000 0.317 89 S C 1.031 175.625 174.600 -0.010 0.000 1.144 89 S CA -0.026 58.143 58.200 -0.051 0.000 0.862 89 S CB 1.415 64.558 63.200 -0.095 0.000 1.259 89 S HN 0.713 nan 8.310 nan 0.000 0.564 90 G N 0.503 109.288 108.800 -0.026 0.000 2.430 90 G HA2 0.168 4.129 3.960 0.001 0.000 0.216 90 G HA3 0.168 4.129 3.960 0.001 0.000 0.216 90 G C 0.326 175.229 174.900 0.005 0.000 1.146 90 G CA 0.285 45.382 45.100 -0.006 0.000 0.793 90 G HN 0.527 nan 8.290 nan 0.000 0.537 91 L N 0.724 121.946 121.223 -0.001 0.000 2.436 91 L HA 0.219 4.559 4.340 0.001 0.000 0.265 91 L C -0.835 176.062 176.870 0.045 0.000 1.168 91 L CA -1.726 53.126 54.840 0.020 0.000 0.815 91 L CB 0.587 42.661 42.059 0.025 0.000 1.109 91 L HN -0.039 nan 8.230 nan 0.000 0.462 92 P HA -0.268 nan 4.420 nan 0.000 0.208 92 P C -0.214 177.203 177.300 0.196 0.000 0.999 92 P CA 1.679 64.847 63.100 0.113 0.000 0.988 92 P CB 0.079 31.845 31.700 0.110 0.000 0.745 93 F N -0.978 118.983 119.950 0.019 0.000 2.931 93 F HA 0.365 4.893 4.527 0.001 0.000 0.375 93 F C -0.588 175.222 175.800 0.018 0.000 1.243 93 F CA -0.613 57.395 58.000 0.013 0.000 1.206 93 F CB 0.514 39.521 39.000 0.011 0.000 1.643 93 F HN -0.242 nan 8.300 nan 0.000 0.593 94 S N 2.498 118.037 115.700 -0.269 0.000 2.564 94 S HA 0.474 4.944 4.470 0.001 0.000 0.278 94 S C 0.083 174.414 174.600 -0.448 0.000 1.333 94 S CA -0.061 57.977 58.200 -0.270 0.000 1.048 94 S CB 1.317 64.352 63.200 -0.275 0.000 0.900 94 S HN 0.666 nan 8.310 nan 0.000 0.505 95 T N 0.843 115.223 114.554 -0.290 0.000 2.903 95 T HA 0.632 4.983 4.350 0.001 0.000 0.299 95 T C -1.229 173.365 174.700 -0.177 0.000 1.093 95 T CA -0.584 61.374 62.100 -0.237 0.000 1.002 95 T CB 1.594 70.402 68.868 -0.099 0.000 1.127 95 T HN 0.475 nan 8.240 nan 0.000 0.488 96 S N 1.958 117.574 115.700 -0.139 0.000 2.575 96 S HA 0.663 5.133 4.470 0.001 0.000 0.278 96 S C -0.691 173.893 174.600 -0.028 0.000 1.139 96 S CA -0.530 57.621 58.200 -0.082 0.000 0.954 96 S CB 1.264 64.391 63.200 -0.121 0.000 1.054 96 S HN 1.059 nan 8.310 nan 0.000 0.483 97 T N 2.021 116.595 114.554 0.034 0.000 2.771 97 T HA 0.726 5.077 4.350 0.001 0.000 0.281 97 T C -0.662 174.109 174.700 0.119 0.000 0.982 97 T CA -0.712 61.424 62.100 0.060 0.000 0.978 97 T CB 1.154 70.067 68.868 0.076 0.000 0.930 97 T HN 0.651 nan 8.240 nan 0.000 0.447 98 E N 1.646 121.929 120.200 0.138 0.000 2.317 98 E HA 0.547 4.897 4.350 0.001 0.000 0.270 98 E C -0.850 175.990 176.600 0.400 0.000 0.885 98 E CA -1.069 55.498 56.400 0.279 0.000 0.760 98 E CB 2.791 32.639 29.700 0.245 0.000 1.227 98 E HN 0.613 nan 8.360 nan 0.000 0.434 99 R N 2.602 123.379 120.500 0.462 0.000 2.561 99 R HA 0.391 4.732 4.340 0.001 0.000 0.297 99 R C -1.233 175.226 176.300 0.264 0.000 0.969 99 R CA -0.676 55.631 56.100 0.344 0.000 0.879 99 R CB 1.194 31.613 30.300 0.199 0.000 1.178 99 R HN 0.563 nan 8.270 nan 0.000 0.445 100 L N 4.758 125.880 121.223 -0.169 0.000 2.369 100 L HA 0.140 4.480 4.340 0.001 0.000 0.279 100 L C 0.577 177.399 176.870 -0.081 0.000 1.108 100 L CA 0.007 54.625 54.840 -0.369 0.000 0.852 100 L CB 1.002 42.412 42.059 -1.082 0.000 1.169 100 L HN 0.827 nan 8.230 nan 0.000 0.452 101 E N 4.576 124.826 120.200 0.084 0.000 2.201 101 E HA 0.078 4.428 4.350 0.001 0.000 0.193 101 E C -0.544 176.187 176.600 0.219 0.000 0.957 101 E CA 0.553 57.036 56.400 0.139 0.000 0.858 101 E CB 0.716 30.518 29.700 0.170 0.000 0.816 101 E HN 0.450 nan 8.360 nan 0.000 0.475 102 F N 0.520 120.500 119.950 0.049 0.000 2.650 102 F HA 0.364 4.891 4.527 0.001 0.000 0.310 102 F C -1.489 174.365 175.800 0.090 0.000 1.112 102 F CA -1.207 56.833 58.000 0.067 0.000 0.986 102 F CB 1.289 40.344 39.000 0.092 0.000 1.285 102 F HN -0.225 nan 8.300 nan 0.000 0.440 103 V N 1.412 120.791 119.914 -0.893 0.000 3.159 103 V HA 0.775 4.895 4.120 0.001 0.000 0.308 103 V C -2.019 173.510 176.094 -0.943 0.000 1.190 103 V CA -0.517 61.353 62.300 -0.718 0.000 1.037 103 V CB 2.024 33.728 31.823 -0.198 0.000 1.060 103 V HN 0.873 nan 8.190 nan 0.000 0.437 104 D N 0.805 120.907 120.400 -0.497 0.000 2.319 104 D HA 0.309 4.949 4.640 0.001 0.000 0.237 104 D C -0.299 175.819 176.300 -0.303 0.000 1.353 104 D CA -0.110 53.688 54.000 -0.338 0.000 0.992 104 D CB 1.934 42.600 40.800 -0.223 0.000 1.368 104 D HN 0.720 nan 8.370 nan 0.000 0.564 105 D N 1.158 121.468 120.400 -0.150 0.000 2.310 105 D HA -0.111 4.529 4.640 0.001 0.000 0.212 105 D C 1.402 177.485 176.300 -0.361 0.000 0.965 105 D CA 0.548 54.463 54.000 -0.142 0.000 0.879 105 D CB 0.571 41.425 40.800 0.091 0.000 0.921 105 D HN 0.410 nan 8.370 nan 0.000 0.510 106 D N -0.213 119.962 120.400 -0.375 0.000 2.091 106 D HA -0.114 4.526 4.640 0.001 0.000 0.199 106 D C 1.128 177.088 176.300 -0.567 0.000 0.980 106 D CA 0.964 54.678 54.000 -0.477 0.000 0.831 106 D CB 0.191 40.640 40.800 -0.585 0.000 0.987 106 D HN 0.347 nan 8.370 nan 0.000 0.460 107 H N 0.221 119.109 119.070 -0.303 0.000 2.549 107 H HA 0.276 4.833 4.556 0.001 0.000 0.279 107 H C 0.140 175.141 175.328 -0.544 0.000 1.018 107 H CA -0.062 55.792 56.048 -0.323 0.000 1.175 107 H CB 0.410 30.061 29.762 -0.185 0.000 1.485 107 H HN 0.145 nan 8.280 nan 0.000 0.543 108 R N 0.431 120.431 120.500 -0.834 0.000 3.079 108 R HA -0.106 4.235 4.340 0.001 0.000 0.254 108 R C -1.196 174.482 176.300 -1.037 0.000 0.900 108 R CA 0.144 55.255 56.100 -1.649 0.000 0.641 108 R CB -1.866 27.669 30.300 -1.276 0.000 1.307 108 R HN -0.025 nan 8.270 nan 0.000 0.477 109 V N 2.414 121.916 119.914 -0.686 0.000 2.577 109 V HA 0.563 4.684 4.120 0.001 0.000 0.303 109 V C -0.096 176.053 176.094 0.092 0.000 1.042 109 V CA -0.777 61.387 62.300 -0.227 0.000 0.872 109 V CB 2.095 33.605 31.823 -0.523 0.000 0.998 109 V HN 0.356 nan 8.190 nan 0.000 0.423 110 L N 4.576 125.991 121.223 0.320 0.000 2.381 110 L HA 0.957 5.298 4.340 0.001 0.000 0.268 110 L C -0.250 176.819 176.870 0.331 0.000 0.997 110 L CA 0.014 55.038 54.840 0.306 0.000 0.818 110 L CB 2.330 44.584 42.059 0.325 0.000 1.310 110 L HN 0.811 nan 8.230 nan 0.000 0.416 111 S N 3.315 119.215 115.700 0.334 0.000 2.549 111 S HA 0.809 5.279 4.470 0.001 0.000 0.280 111 S C -0.859 173.951 174.600 0.351 0.000 1.109 111 S CA -0.603 57.784 58.200 0.312 0.000 0.905 111 S CB 1.723 65.086 63.200 0.272 0.000 1.081 111 S HN 0.714 nan 8.310 nan 0.000 0.477 112 F N 0.213 120.284 119.950 0.201 0.000 2.692 112 F HA 0.926 5.454 4.527 0.001 0.000 0.320 112 F C -0.835 175.073 175.800 0.181 0.000 1.123 112 F CA -1.219 56.912 58.000 0.219 0.000 0.961 112 F CB 1.372 40.596 39.000 0.372 0.000 1.383 112 F HN 0.988 nan 8.300 nan 0.000 0.483 113 R N 0.556 121.249 120.500 0.322 0.000 2.663 113 R HA 0.706 5.047 4.340 0.001 0.000 0.267 113 R C -2.285 174.211 176.300 0.325 0.000 1.038 113 R CA -1.112 55.080 56.100 0.154 0.000 0.886 113 R CB 1.558 31.906 30.300 0.081 0.000 1.249 113 R HN 0.600 nan 8.270 nan 0.000 0.463 114 V N 2.453 122.533 119.914 0.277 0.000 2.614 114 V HA 0.111 4.231 4.120 0.001 0.000 0.291 114 V C 1.327 177.531 176.094 0.183 0.000 1.049 114 V CA 0.080 62.532 62.300 0.254 0.000 1.038 114 V CB 1.202 33.166 31.823 0.235 0.000 0.980 114 V HN 0.777 nan 8.190 nan 0.000 0.481 115 V N 1.816 121.827 119.914 0.162 0.000 2.950 115 V HA 0.588 4.708 4.120 0.001 0.000 0.231 115 V C 0.921 177.081 176.094 0.111 0.000 1.205 115 V CA 0.803 63.179 62.300 0.128 0.000 1.239 115 V CB -0.369 31.528 31.823 0.123 0.000 1.050 115 V HN 0.839 nan 8.190 nan 0.000 0.498 116 G N -0.662 108.203 108.800 0.109 0.000 2.461 116 G HA2 0.591 4.552 3.960 0.001 0.000 0.329 116 G HA3 0.591 4.552 3.960 0.001 0.000 0.329 116 G C 0.241 175.214 174.900 0.123 0.000 1.170 116 G CA -0.336 44.825 45.100 0.100 0.000 0.935 116 G HN 1.701 nan 8.290 nan 0.000 0.492 117 G N 0.023 108.904 108.800 0.136 0.000 3.307 117 G HA2 -0.006 3.955 3.960 0.001 0.000 0.686 117 G HA3 -0.006 3.955 3.960 0.001 0.000 0.686 117 G C -0.304 174.723 174.900 0.213 0.000 0.983 117 G CA -0.513 44.726 45.100 0.231 0.000 0.804 117 G HN 0.601 nan 8.290 nan 0.000 0.531 118 E N 2.093 122.349 120.200 0.094 0.000 3.659 118 E HA 0.238 4.589 4.350 0.001 0.000 0.217 118 E C 0.505 177.083 176.600 -0.036 0.000 1.141 118 E CA -0.352 56.074 56.400 0.043 0.000 1.340 118 E CB 0.255 29.953 29.700 -0.002 0.000 1.295 118 E HN 0.714 nan 8.360 nan 0.000 0.434 119 H N 0.057 119.132 119.070 0.008 0.000 2.534 119 H HA 0.269 4.825 4.556 0.001 0.000 0.364 119 H C 1.677 176.999 175.328 -0.009 0.000 1.328 119 H CA -0.332 55.711 56.048 -0.009 0.000 1.415 119 H CB 0.933 30.680 29.762 -0.024 0.000 1.573 119 H HN 0.006 nan 8.280 nan 0.000 0.601 120 R N -0.113 120.448 120.500 0.101 0.000 2.224 120 R HA -0.199 4.141 4.340 0.001 0.000 0.255 120 R C -0.007 176.324 176.300 0.051 0.000 1.130 120 R CA 1.519 57.637 56.100 0.031 0.000 0.957 120 R CB -0.746 29.536 30.300 -0.030 0.000 0.907 120 R HN 0.382 nan 8.270 nan 0.000 0.446 121 L N 2.071 123.339 121.223 0.074 0.000 2.268 121 L HA 0.221 4.562 4.340 0.001 0.000 0.289 121 L C -0.160 176.783 176.870 0.122 0.000 1.064 121 L CA -0.121 54.777 54.840 0.096 0.000 0.824 121 L CB 1.040 43.149 42.059 0.082 0.000 1.202 121 L HN 0.018 nan 8.230 nan 0.000 0.433 122 K N 2.453 122.925 120.400 0.121 0.000 2.156 122 K HA 0.407 4.727 4.320 0.001 0.000 0.250 122 K C 0.015 176.694 176.600 0.132 0.000 0.955 122 K CA -0.978 55.381 56.287 0.120 0.000 0.855 122 K CB 1.306 33.858 32.500 0.088 0.000 1.101 122 K HN 0.391 nan 8.250 nan 0.000 0.434 123 N N 0.712 119.490 118.700 0.129 0.000 2.727 123 N HA -0.265 4.475 4.740 0.001 0.000 0.249 123 N C -1.276 174.299 175.510 0.108 0.000 1.048 123 N CA 0.572 53.688 53.050 0.110 0.000 0.714 123 N CB -1.646 36.892 38.487 0.084 0.000 0.959 123 N HN 0.484 nan 8.380 nan 0.000 0.544 124 Y N 1.165 121.483 120.300 0.029 0.000 2.442 124 Y HA 0.289 4.840 4.550 0.001 0.000 0.330 124 Y C 0.419 176.278 175.900 -0.069 0.000 1.129 124 Y CA 0.259 58.356 58.100 -0.005 0.000 1.365 124 Y CB 0.526 38.990 38.460 0.005 0.000 1.233 124 Y HN 0.027 nan 8.280 nan 0.000 0.529 125 K N 3.725 123.702 120.400 -0.706 0.000 2.502 125 K HA 0.658 4.978 4.320 0.001 0.000 0.257 125 K C -1.352 174.743 176.600 -0.841 0.000 0.938 125 K CA -0.991 54.934 56.287 -0.604 0.000 0.819 125 K CB 2.116 34.441 32.500 -0.291 0.000 1.333 125 K HN 0.607 nan 8.250 nan 0.000 0.434 126 S N -0.403 114.878 115.700 -0.699 0.000 2.550 126 S HA 0.640 5.110 4.470 0.001 0.000 0.270 126 S C -1.291 173.238 174.600 -0.118 0.000 1.145 126 S CA -0.781 57.177 58.200 -0.404 0.000 0.852 126 S CB 1.584 64.578 63.200 -0.345 0.000 1.119 126 S HN 0.202 nan 8.310 nan 0.000 0.465 127 V N 2.174 122.142 119.914 0.089 0.000 2.487 127 V HA 0.655 4.775 4.120 0.001 0.000 0.298 127 V C -0.338 175.989 176.094 0.390 0.000 1.028 127 V CA -0.362 62.074 62.300 0.227 0.000 0.860 127 V CB 1.771 33.711 31.823 0.196 0.000 0.991 127 V HN 1.056 nan 8.190 nan 0.000 0.427 128 T N 3.427 118.206 114.554 0.375 0.000 2.829 128 T HA 0.630 4.981 4.350 0.001 0.000 0.280 128 T C -0.145 174.760 174.700 0.342 0.000 0.999 128 T CA -0.528 61.811 62.100 0.399 0.000 0.983 128 T CB 1.574 70.650 68.868 0.346 0.000 0.968 128 T HN 0.851 nan 8.240 nan 0.000 0.446 129 S N 1.407 117.315 115.700 0.347 0.000 2.542 129 S HA 0.814 5.284 4.470 0.001 0.000 0.293 129 S C -0.953 173.735 174.600 0.146 0.000 1.089 129 S CA -0.732 57.581 58.200 0.189 0.000 0.961 129 S CB 1.453 64.808 63.200 0.260 0.000 1.062 129 S HN 0.441 nan 8.310 nan 0.000 0.483 130 V N 2.619 122.555 119.914 0.037 0.000 2.487 130 V HA 0.590 4.710 4.120 0.001 0.000 0.298 130 V C -0.889 175.172 176.094 -0.054 0.000 1.028 130 V CA -0.689 61.630 62.300 0.031 0.000 0.860 130 V CB 1.380 33.242 31.823 0.066 0.000 0.991 130 V HN 0.983 nan 8.190 nan 0.000 0.427 131 N N 2.275 120.955 118.700 -0.033 0.000 2.225 131 N HA 0.500 5.240 4.740 0.001 0.000 0.298 131 N C -1.170 174.155 175.510 -0.308 0.000 1.076 131 N CA -0.740 52.196 53.050 -0.191 0.000 0.792 131 N CB 2.598 40.991 38.487 -0.156 0.000 1.498 131 N HN 0.784 nan 8.380 nan 0.000 0.474 132 E N 1.365 121.250 120.200 -0.526 0.000 2.191 132 E HA 0.527 4.877 4.350 0.001 0.000 0.274 132 E C -1.244 174.849 176.600 -0.846 0.000 0.948 132 E CA -0.403 55.712 56.400 -0.475 0.000 0.802 132 E CB 1.018 30.555 29.700 -0.272 0.000 1.137 132 E HN 0.328 nan 8.360 nan 0.000 0.397 133 F N 1.931 121.612 119.950 -0.449 0.000 2.640 133 F HA 0.458 4.985 4.527 0.001 0.000 0.324 133 F C -0.497 175.101 175.800 -0.336 0.000 1.077 133 F CA -0.902 56.815 58.000 -0.472 0.000 0.965 133 F CB 1.138 39.663 39.000 -0.792 0.000 1.351 133 F HN 0.326 nan 8.300 nan 0.000 0.487 134 L N 1.259 122.524 121.223 0.071 0.000 2.332 134 L HA 0.611 4.952 4.340 0.001 0.000 0.269 134 L C -1.219 175.777 176.870 0.210 0.000 1.016 134 L CA -0.437 54.466 54.840 0.105 0.000 0.809 134 L CB 1.590 43.692 42.059 0.071 0.000 1.280 134 L HN 0.529 nan 8.230 nan 0.000 0.447 135 N N 0.987 119.799 118.700 0.188 0.000 2.399 135 N HA 0.359 5.100 4.740 0.001 0.000 0.280 135 N C -0.361 175.211 175.510 0.103 0.000 1.008 135 N CA -0.476 52.680 53.050 0.177 0.000 0.894 135 N CB 1.691 40.285 38.487 0.177 0.000 1.273 135 N HN 0.458 nan 8.380 nan 0.000 0.486 136 Q N 0.323 120.175 119.800 0.086 0.000 2.403 136 Q HA 0.025 4.366 4.340 0.001 0.000 0.203 136 Q C -0.046 175.979 176.000 0.043 0.000 0.932 136 Q CA 0.654 56.491 55.803 0.057 0.000 0.945 136 Q CB 0.387 29.156 28.738 0.051 0.000 1.045 136 Q HN 0.599 nan 8.270 nan 0.000 0.511 137 D N -0.828 119.599 120.400 0.044 0.000 2.449 137 D HA 0.011 4.651 4.640 0.001 0.000 0.210 137 D C 1.236 177.550 176.300 0.022 0.000 1.094 137 D CA 0.639 54.656 54.000 0.028 0.000 0.846 137 D CB 0.664 41.478 40.800 0.023 0.000 1.003 137 D HN 0.110 nan 8.370 nan 0.000 0.504 138 S N -2.497 113.222 115.700 0.030 0.000 2.653 138 S HA 0.384 4.854 4.470 0.001 0.000 0.259 138 S C 1.845 176.459 174.600 0.024 0.000 1.076 138 S CA 0.503 58.713 58.200 0.017 0.000 1.051 138 S CB 0.944 64.145 63.200 0.002 0.000 0.994 138 S HN 0.233 nan 8.310 nan 0.000 0.552 139 G N 1.459 110.284 108.800 0.042 0.000 2.284 139 G HA2 -0.291 3.669 3.960 0.001 0.000 0.247 139 G HA3 -0.291 3.669 3.960 0.001 0.000 0.247 139 G C 0.215 175.145 174.900 0.050 0.000 1.012 139 G CA 0.556 45.681 45.100 0.041 0.000 0.618 139 G HN 0.608 nan 8.290 nan 0.000 0.521 140 K N -0.024 120.408 120.400 0.053 0.000 2.143 140 K HA 0.669 4.990 4.320 0.001 0.000 0.239 140 K C 0.535 177.205 176.600 0.117 0.000 1.048 140 K CA 0.150 56.474 56.287 0.062 0.000 0.867 140 K CB 0.894 33.412 32.500 0.030 0.000 1.088 140 K HN 0.516 nan 8.250 nan 0.000 0.510 141 V N 0.930 120.919 119.914 0.126 0.000 3.019 141 V HA 0.742 4.862 4.120 0.001 0.000 0.317 141 V C -1.647 174.608 176.094 0.269 0.000 1.094 141 V CA -0.400 61.983 62.300 0.138 0.000 1.000 141 V CB 1.301 33.157 31.823 0.054 0.000 1.060 141 V HN 0.695 nan 8.190 nan 0.000 0.443 142 Y N 0.719 121.117 120.300 0.164 0.000 2.624 142 Y HA 0.769 5.320 4.550 0.001 0.000 0.334 142 Y C -0.873 175.146 175.900 0.198 0.000 1.155 142 Y CA -0.868 57.347 58.100 0.193 0.000 1.046 142 Y CB 1.470 40.074 38.460 0.240 0.000 1.316 142 Y HN 0.454 nan 8.280 nan 0.000 0.457 143 T N 2.369 117.094 114.554 0.285 0.000 2.855 143 T HA 0.618 4.968 4.350 0.001 0.000 0.281 143 T C -1.271 173.614 174.700 0.308 0.000 1.007 143 T CA -0.690 61.523 62.100 0.188 0.000 1.009 143 T CB 1.607 70.544 68.868 0.115 0.000 0.983 143 T HN 0.581 nan 8.240 nan 0.000 0.455 144 V N 3.828 123.922 119.914 0.300 0.000 2.357 144 V HA 0.401 4.521 4.120 0.001 0.000 0.284 144 V C -0.199 176.005 176.094 0.183 0.000 1.018 144 V CA -0.699 61.766 62.300 0.275 0.000 0.841 144 V CB 1.492 33.536 31.823 0.368 0.000 0.991 144 V HN 0.699 nan 8.190 nan 0.000 0.437 145 V N 6.865 126.857 119.914 0.130 0.000 2.427 145 V HA 0.502 4.622 4.120 0.001 0.000 0.286 145 V C -0.127 176.014 176.094 0.077 0.000 1.034 145 V CA -0.497 61.867 62.300 0.106 0.000 0.893 145 V CB 1.627 33.500 31.823 0.083 0.000 0.982 145 V HN 0.622 nan 8.190 nan 0.000 0.452 146 L N 4.481 125.740 121.223 0.060 0.000 2.333 146 L HA 0.676 5.016 4.340 0.001 0.000 0.280 146 L C -0.273 176.521 176.870 -0.126 0.000 1.004 146 L CA -0.292 54.485 54.840 -0.105 0.000 0.820 146 L CB 1.894 43.799 42.059 -0.257 0.000 1.247 146 L HN 0.683 nan 8.230 nan 0.000 0.416 147 E N 2.258 122.402 120.200 -0.093 0.000 2.256 147 E HA 0.547 4.897 4.350 0.001 0.000 0.268 147 E C -1.268 175.362 176.600 0.051 0.000 0.877 147 E CA -0.469 55.968 56.400 0.062 0.000 0.757 147 E CB 1.889 31.695 29.700 0.176 0.000 1.183 147 E HN 0.617 nan 8.360 nan 0.000 0.418 148 S N 2.954 118.735 115.700 0.134 0.000 2.542 148 S HA 0.706 5.176 4.470 0.001 0.000 0.293 148 S C -0.917 173.738 174.600 0.092 0.000 1.089 148 S CA -0.761 57.492 58.200 0.088 0.000 0.961 148 S CB 0.834 64.118 63.200 0.140 0.000 1.062 148 S HN 0.558 nan 8.310 nan 0.000 0.483 149 Y N -1.278 118.937 120.300 -0.142 0.000 2.669 149 Y HA 0.896 5.446 4.550 0.001 0.000 0.335 149 Y C -0.510 175.127 175.900 -0.439 0.000 1.116 149 Y CA -0.914 56.977 58.100 -0.349 0.000 1.081 149 Y CB 1.409 39.683 38.460 -0.309 0.000 1.297 149 Y HN 0.809 nan 8.280 nan 0.000 0.484 150 T N 1.009 115.307 114.554 -0.427 0.000 2.993 150 T HA 0.650 5.001 4.350 0.001 0.000 0.312 150 T C -2.313 172.275 174.700 -0.186 0.000 1.115 150 T CA -0.474 61.328 62.100 -0.497 0.000 1.027 150 T CB 1.300 69.457 68.868 -1.184 0.000 1.116 150 T HN 1.183 nan 8.240 nan 0.000 0.464 151 V N 3.150 123.075 119.914 0.018 0.000 3.087 151 V HA 0.543 4.664 4.120 0.001 0.000 0.306 151 V C -1.483 174.676 176.094 0.108 0.000 1.187 151 V CA -0.860 61.528 62.300 0.148 0.000 0.999 151 V CB 2.441 34.479 31.823 0.358 0.000 1.049 151 V HN 1.017 nan 8.190 nan 0.000 0.431 152 D N 4.188 124.653 120.400 0.109 0.000 2.312 152 D HA 0.366 5.007 4.640 0.001 0.000 0.252 152 D C 0.251 176.603 176.300 0.087 0.000 1.150 152 D CA 0.285 54.337 54.000 0.087 0.000 0.870 152 D CB 1.232 42.079 40.800 0.078 0.000 1.153 152 D HN 0.463 nan 8.370 nan 0.000 0.457 153 I N 5.106 125.720 120.570 0.074 0.000 2.587 153 I HA 0.013 4.183 4.170 0.001 0.000 0.284 153 I C -1.486 174.658 176.117 0.046 0.000 1.134 153 I CA -1.179 60.160 61.300 0.064 0.000 1.410 153 I CB 0.094 38.127 38.000 0.055 0.000 1.392 153 I HN 0.100 nan 8.210 nan 0.000 0.545 154 P HA 0.111 nan 4.420 nan 0.000 0.275 154 P C -0.395 176.910 177.300 0.009 0.000 1.266 154 P CA -0.498 62.613 63.100 0.018 0.000 0.793 154 P CB 0.610 32.311 31.700 0.001 0.000 1.074 155 E N -0.166 120.035 120.200 0.002 0.000 2.414 155 E HA 0.179 4.529 4.350 0.001 0.000 0.263 155 E C 1.107 177.702 176.600 -0.008 0.000 1.000 155 E CA 0.882 57.281 56.400 -0.001 0.000 0.914 155 E CB -0.178 29.520 29.700 -0.004 0.000 0.948 155 E HN 0.807 nan 8.360 nan 0.000 0.444 156 G N 3.569 112.367 108.800 -0.005 0.000 2.273 156 G HA2 -0.300 3.660 3.960 0.001 0.000 0.280 156 G HA3 -0.300 3.660 3.960 0.001 0.000 0.280 156 G C -0.177 174.717 174.900 -0.011 0.000 1.047 156 G CA 0.448 45.543 45.100 -0.008 0.000 0.869 156 G HN 0.506 nan 8.290 nan 0.000 0.502 157 N N -0.595 118.102 118.700 -0.004 0.000 2.249 157 N HA 0.599 5.340 4.740 0.001 0.000 0.296 157 N C 0.046 175.564 175.510 0.013 0.000 1.051 157 N CA -0.369 52.680 53.050 -0.001 0.000 0.815 157 N CB 1.448 39.931 38.487 -0.007 0.000 1.487 157 N HN 0.093 nan 8.380 nan 0.000 0.475 158 T N -0.012 114.552 114.554 0.016 0.000 2.813 158 T HA 0.025 4.375 4.350 0.001 0.000 0.297 158 T C 1.410 176.132 174.700 0.037 0.000 1.036 158 T CA -0.271 61.844 62.100 0.024 0.000 1.044 158 T CB 0.821 69.703 68.868 0.024 0.000 0.993 158 T HN 0.572 nan 8.240 nan 0.000 0.535 159 E N 0.666 120.889 120.200 0.040 0.000 2.118 159 E HA -0.203 4.147 4.350 0.001 0.000 0.195 159 E C 1.737 178.375 176.600 0.064 0.000 0.992 159 E CA 1.487 57.917 56.400 0.052 0.000 0.804 159 E CB 0.096 29.821 29.700 0.042 0.000 0.741 159 E HN 0.673 nan 8.360 nan 0.000 0.458 160 E N 0.225 120.457 120.200 0.053 0.000 2.072 160 E HA -0.173 4.178 4.350 0.001 0.000 0.191 160 E C 1.827 178.470 176.600 0.072 0.000 0.985 160 E CA 1.208 57.644 56.400 0.059 0.000 0.801 160 E CB -0.078 29.649 29.700 0.044 0.000 0.750 160 E HN 0.267 nan 8.360 nan 0.000 0.452 161 D N 0.045 120.480 120.400 0.058 0.000 2.182 161 D HA -0.144 4.496 4.640 0.001 0.000 0.201 161 D C 2.192 178.545 176.300 0.088 0.000 0.986 161 D CA 1.932 55.966 54.000 0.057 0.000 0.847 161 D CB -0.203 40.611 40.800 0.023 0.000 0.942 161 D HN 0.287 nan 8.370 nan 0.000 0.467 162 T N -1.878 112.736 114.554 0.099 0.000 2.852 162 T HA -0.062 4.288 4.350 0.001 0.000 0.256 162 T C 1.862 176.693 174.700 0.217 0.000 1.038 162 T CA 0.858 63.047 62.100 0.148 0.000 1.141 162 T CB -0.195 68.750 68.868 0.128 0.000 0.869 162 T HN -0.012 nan 8.240 nan 0.000 0.439 163 K N 0.433 120.947 120.400 0.190 0.000 2.103 163 K HA -0.024 4.296 4.320 0.001 0.000 0.207 163 K C 2.498 179.215 176.600 0.195 0.000 1.048 163 K CA 1.325 57.748 56.287 0.227 0.000 0.930 163 K CB -0.300 32.294 32.500 0.157 0.000 0.716 163 K HN 0.385 nan 8.250 nan 0.000 0.444 164 M N -0.284 119.408 119.600 0.154 0.000 2.132 164 M HA -0.150 4.330 4.480 0.001 0.000 0.263 164 M C 2.011 178.390 176.300 0.131 0.000 1.065 164 M CA 1.388 56.762 55.300 0.124 0.000 1.122 164 M CB -0.297 32.367 32.600 0.106 0.000 1.365 164 M HN 0.164 nan 8.290 nan 0.000 0.411 165 F N 0.729 120.688 119.950 0.014 0.000 2.046 165 F HA -0.230 4.297 4.527 0.001 0.000 0.297 165 F C 2.024 177.794 175.800 -0.050 0.000 1.123 165 F CA 1.813 59.798 58.000 -0.025 0.000 1.199 165 F CB -0.584 38.391 39.000 -0.042 0.000 0.972 165 F HN -0.172 nan 8.300 nan 0.000 0.474 166 V N 0.320 120.176 119.914 -0.097 0.000 2.307 166 V HA -0.281 3.839 4.120 0.001 0.000 0.245 166 V C 2.072 178.004 176.094 -0.269 0.000 1.045 166 V CA 2.146 64.254 62.300 -0.321 0.000 1.024 166 V CB -0.871 30.760 31.823 -0.320 0.000 0.651 166 V HN 0.227 nan 8.190 nan 0.000 0.449 167 D N 0.197 120.583 120.400 -0.024 0.000 2.149 167 D HA -0.173 4.467 4.640 0.001 0.000 0.194 167 D C 2.296 178.581 176.300 -0.025 0.000 1.001 167 D CA 2.062 56.100 54.000 0.063 0.000 0.849 167 D CB -0.323 40.553 40.800 0.127 0.000 0.939 167 D HN 0.410 nan 8.370 nan 0.000 0.449 168 T N -0.438 114.067 114.554 -0.082 0.000 2.737 168 T HA -0.085 4.266 4.350 0.001 0.000 0.265 168 T C 2.188 176.819 174.700 -0.115 0.000 1.038 168 T CA 0.876 62.927 62.100 -0.083 0.000 1.144 168 T CB -0.364 68.449 68.868 -0.092 0.000 0.866 168 T HN -0.034 nan 8.240 nan 0.000 0.434 169 V N 2.411 122.172 119.914 -0.255 0.000 2.287 169 V HA -0.188 3.933 4.120 0.001 0.000 0.248 169 V C 2.873 178.916 176.094 -0.086 0.000 1.053 169 V CA 2.006 64.180 62.300 -0.210 0.000 1.027 169 V CB -1.121 30.439 31.823 -0.438 0.000 0.646 169 V HN 0.525 nan 8.190 nan 0.000 0.447 170 V N -1.042 118.806 119.914 -0.110 0.000 2.358 170 V HA -0.191 3.930 4.120 0.001 0.000 0.246 170 V C 2.429 178.555 176.094 0.054 0.000 1.047 170 V CA 2.328 64.622 62.300 -0.010 0.000 1.035 170 V CB -0.898 30.925 31.823 -0.000 0.000 0.658 170 V HN 0.435 nan 8.190 nan 0.000 0.452 171 K N 0.825 121.249 120.400 0.041 0.000 2.148 171 K HA 0.043 4.364 4.320 0.001 0.000 0.204 171 K C 1.922 178.563 176.600 0.069 0.000 1.050 171 K CA 1.585 57.906 56.287 0.057 0.000 0.942 171 K CB -0.846 31.679 32.500 0.042 0.000 0.724 171 K HN 0.610 nan 8.250 nan 0.000 0.446 172 L N 0.567 121.833 121.223 0.072 0.000 2.056 172 L HA -0.182 4.158 4.340 0.001 0.000 0.207 172 L C 1.858 178.836 176.870 0.180 0.000 1.078 172 L CA 1.188 56.102 54.840 0.124 0.000 0.749 172 L CB -0.536 41.598 42.059 0.125 0.000 0.901 172 L HN 0.214 nan 8.230 nan 0.000 0.433 173 N N 0.126 118.912 118.700 0.143 0.000 2.166 173 N HA -0.145 4.595 4.740 0.001 0.000 0.186 173 N C 1.889 177.512 175.510 0.188 0.000 1.019 173 N CA 1.219 54.329 53.050 0.100 0.000 0.856 173 N CB -0.262 38.259 38.487 0.056 0.000 0.993 173 N HN 0.317 nan 8.380 nan 0.000 0.426 174 L N 0.804 122.123 121.223 0.160 0.000 2.217 174 L HA -0.086 4.254 4.340 0.001 0.000 0.211 174 L C 2.261 179.179 176.870 0.081 0.000 1.107 174 L CA 0.814 55.728 54.840 0.123 0.000 0.783 174 L CB -0.278 41.839 42.059 0.097 0.000 0.919 174 L HN 0.185 nan 8.230 nan 0.000 0.442 175 Q N 0.059 119.909 119.800 0.084 0.000 2.083 175 Q HA -0.225 4.116 4.340 0.001 0.000 0.198 175 Q C 2.193 178.234 176.000 0.068 0.000 0.969 175 Q CA 1.289 57.132 55.803 0.066 0.000 0.838 175 Q CB -0.014 28.767 28.738 0.072 0.000 0.900 175 Q HN 0.334 nan 8.270 nan 0.000 0.436 176 K N 0.731 121.181 120.400 0.083 0.000 2.147 176 K HA -0.169 4.151 4.320 0.001 0.000 0.205 176 K C 2.044 178.663 176.600 0.031 0.000 1.049 176 K CA 0.638 56.939 56.287 0.024 0.000 0.936 176 K CB -0.020 32.370 32.500 -0.183 0.000 0.722 176 K HN 0.092 nan 8.250 nan 0.000 0.446 177 L N 0.641 121.906 121.223 0.070 0.000 2.046 177 L HA -0.007 4.333 4.340 0.001 0.000 0.208 177 L C 2.101 178.955 176.870 -0.027 0.000 1.077 177 L CA 2.282 57.113 54.840 -0.014 0.000 0.747 177 L CB -1.035 40.921 42.059 -0.172 0.000 0.896 177 L HN 0.211 nan 8.230 nan 0.000 0.432 178 G N -0.825 107.975 108.800 -0.000 0.000 2.442 178 G HA2 -0.203 3.758 3.960 0.001 0.000 0.219 178 G HA3 -0.203 3.758 3.960 0.001 0.000 0.219 178 G C 1.493 176.404 174.900 0.019 0.000 1.141 178 G CA 1.154 46.259 45.100 0.009 0.000 0.763 178 G HN 0.353 nan 8.290 nan 0.000 0.554 179 V N 1.590 121.516 119.914 0.021 0.000 2.261 179 V HA -0.134 3.987 4.120 0.001 0.000 0.246 179 V C 3.352 179.457 176.094 0.018 0.000 1.047 179 V CA 2.087 64.402 62.300 0.024 0.000 1.015 179 V CB -1.061 30.777 31.823 0.025 0.000 0.642 179 V HN 0.477 nan 8.190 nan 0.000 0.446 180 A N 0.068 122.891 122.820 0.006 0.000 1.892 180 A HA -0.219 4.101 4.320 0.001 0.000 0.218 180 A C 2.382 179.971 177.584 0.007 0.000 1.188 180 A CA 2.554 54.590 52.037 -0.001 0.000 0.631 180 A CB -0.882 18.107 19.000 -0.019 0.000 0.822 180 A HN 0.622 nan 8.150 nan 0.000 0.447 181 A N -2.092 120.730 122.820 0.003 0.000 1.968 181 A HA -0.034 4.286 4.320 0.001 0.000 0.217 181 A C 2.325 179.931 177.584 0.037 0.000 1.169 181 A CA 2.215 54.260 52.037 0.014 0.000 0.638 181 A CB -0.945 18.061 19.000 0.009 0.000 0.812 181 A HN 0.472 nan 8.150 nan 0.000 0.446 182 T N -1.183 113.397 114.554 0.043 0.000 3.043 182 T HA 0.016 4.367 4.350 0.001 0.000 0.263 182 T C 1.425 176.154 174.700 0.048 0.000 1.094 182 T CA 1.980 64.116 62.100 0.060 0.000 1.127 182 T CB -0.189 68.724 68.868 0.074 0.000 0.905 182 T HN 0.732 nan 8.240 nan 0.000 0.490 183 S N -1.226 114.497 115.700 0.038 0.000 2.800 183 S HA 0.637 5.107 4.470 0.001 0.000 0.266 183 S C 0.200 174.818 174.600 0.031 0.000 1.029 183 S CA -0.039 58.181 58.200 0.034 0.000 1.302 183 S CB 0.206 63.425 63.200 0.032 0.000 1.212 183 S HN 0.430 nan 8.310 nan 0.000 0.683 184 A N 2.784 125.623 122.820 0.033 0.000 2.311 184 A HA 0.869 5.189 4.320 0.001 0.000 0.334 184 A C -2.734 174.885 177.584 0.058 0.000 1.139 184 A CA -1.847 50.215 52.037 0.042 0.000 0.830 184 A CB 0.141 19.160 19.000 0.032 0.000 1.234 184 A HN 0.324 nan 8.150 nan 0.000 0.483 185 P HA 0.213 nan 4.420 nan 0.000 0.276 185 P C -0.353 177.036 177.300 0.147 0.000 1.230 185 P CA 0.112 63.262 63.100 0.084 0.000 0.776 185 P CB 0.408 32.143 31.700 0.059 0.000 0.888 186 M N 2.458 122.116 119.600 0.097 0.000 2.252 186 M HA -0.005 4.475 4.480 0.001 0.000 0.333 186 M C 0.378 176.769 176.300 0.152 0.000 1.111 186 M CA 0.784 56.150 55.300 0.111 0.000 1.140 186 M CB -0.285 32.348 32.600 0.055 0.000 1.538 186 M HN 0.361 nan 8.290 nan 0.000 0.448 187 H N 2.239 121.299 119.070 -0.017 0.000 2.690 187 H HA 0.433 4.990 4.556 0.001 0.000 0.280 187 H C -1.052 174.263 175.328 -0.020 0.000 1.138 187 H CA -0.174 55.863 56.048 -0.019 0.000 1.241 187 H CB 0.299 30.047 29.762 -0.023 0.000 1.394 187 H HN 0.543 nan 8.280 nan 0.000 0.489 188 D N 0.000 120.391 120.400 -0.014 0.000 6.856 188 D HA 0.000 4.640 4.640 0.001 0.000 0.175 188 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 188 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 188 D HN 0.000 nan 8.370 nan 0.000 0.683