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 1zcc_1_E DATA FIRST_RESID 1 DATA SEQUENCE MTKIVSHRGA NRFAPENTFA AADLALQQGA DYIELDVRES ADGVLYVIHD DATA SEQUENCE ETLDRTTNGT GPVGHMLSSE IDTLDAGGWF DDRFKGAIVP RLDAYLEHLR DATA SEQUENCE GRAGVYIELK YCDPAKVAAL VRHLGMVRDT FYFSFSEEMR QGLQSIAPEF DATA SEQUENCE RRMMTLDIAK SPSLVGAVHH ASIIEITPAQ MRRPGIIEAS RKAGLEIMVY DATA SEQUENCE YGGDDMAVHR EIATSDVDYI NLDRPDLFAA VRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 T N 2.688 117.278 114.554 0.059 0.000 2.771 2 T HA 0.692 5.042 4.350 -0.000 0.000 0.291 2 T C 0.508 175.244 174.700 0.059 0.000 0.954 2 T CA 0.173 62.303 62.100 0.049 0.000 1.045 2 T CB 0.704 69.701 68.868 0.214 0.000 0.917 2 T HN 1.331 nan 8.240 nan 0.000 0.484 3 K N 3.221 123.570 120.400 -0.084 0.000 2.218 3 K HA 0.557 4.876 4.320 -0.000 0.000 0.276 3 K C -0.136 176.506 176.600 0.070 0.000 1.022 3 K CA -0.475 55.832 56.287 0.033 0.000 0.946 3 K CB 0.205 32.719 32.500 0.024 0.000 1.000 3 K HN 0.765 nan 8.250 nan 0.000 0.468 4 I N 2.212 122.864 120.570 0.137 0.000 2.331 4 I HA 0.224 4.394 4.170 -0.000 0.000 0.292 4 I C -0.579 175.650 176.117 0.187 0.000 0.998 4 I CA -1.087 60.256 61.300 0.072 0.000 1.267 4 I CB 1.875 39.935 38.000 0.100 0.000 1.386 4 I HN 0.317 nan 8.210 nan 0.000 0.476 5 V N 5.503 125.509 119.914 0.153 0.000 2.294 5 V HA 0.116 4.236 4.120 -0.000 0.000 0.272 5 V C 0.528 176.744 176.094 0.203 0.000 1.027 5 V CA -0.469 61.974 62.300 0.237 0.000 0.823 5 V CB 1.188 33.162 31.823 0.252 0.000 1.030 5 V HN 0.778 nan 8.190 nan 0.000 0.457 6 S N 4.649 120.462 115.700 0.188 0.000 2.686 6 S HA 0.019 4.489 4.470 -0.000 0.000 0.324 6 S C 0.527 175.225 174.600 0.163 0.000 1.172 6 S CA -0.461 57.833 58.200 0.155 0.000 1.127 6 S CB -0.603 62.668 63.200 0.118 0.000 1.338 6 S HN 0.802 nan 8.310 nan 0.000 0.547 7 H N 5.620 124.749 119.070 0.098 0.000 3.276 7 H HA 0.039 4.595 4.556 -0.000 0.000 0.247 7 H C 0.981 176.348 175.328 0.065 0.000 0.991 7 H CA 1.046 57.157 56.048 0.105 0.000 1.431 7 H CB -0.282 29.578 29.762 0.163 0.000 1.548 7 H HN 0.853 nan 8.280 nan 0.000 0.513 8 R N 2.028 122.398 120.500 -0.216 0.000 3.977 8 R HA -0.207 4.133 4.340 -0.000 0.000 0.428 8 R C 0.810 177.095 176.300 -0.024 0.000 1.079 8 R CA 0.907 56.913 56.100 -0.156 0.000 1.269 8 R CB -1.718 28.465 30.300 -0.194 0.000 1.856 8 R HN 1.049 nan 8.270 nan 0.000 0.551 9 G N -1.202 107.618 108.800 0.034 0.000 2.592 9 G HA2 0.058 4.018 3.960 -0.000 0.000 0.684 9 G HA3 0.058 4.018 3.960 -0.000 0.000 0.684 9 G C -0.310 174.628 174.900 0.063 0.000 1.291 9 G CA -0.057 45.073 45.100 0.050 0.000 0.891 9 G HN 0.786 nan 8.290 nan 0.000 0.544 10 A N 0.650 123.508 122.820 0.063 0.000 2.752 10 A HA 0.358 4.677 4.320 -0.000 0.000 0.292 10 A C 1.670 179.304 177.584 0.084 0.000 1.597 10 A CA 0.928 53.036 52.037 0.118 0.000 1.241 10 A CB -0.610 18.475 19.000 0.142 0.000 1.061 10 A HN 0.681 nan 8.150 nan 0.000 0.576 11 N N 1.656 120.406 118.700 0.082 0.000 2.137 11 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 11 N C 0.889 176.394 175.510 -0.009 0.000 1.017 11 N CA 1.107 54.171 53.050 0.024 0.000 0.859 11 N CB 0.002 38.541 38.487 0.087 0.000 1.002 11 N HN 0.602 nan 8.380 nan 0.000 0.428 12 R N -0.422 120.099 120.500 0.034 0.000 2.426 12 R HA 0.197 4.537 4.340 -0.000 0.000 0.263 12 R C 0.230 176.226 176.300 -0.508 0.000 0.961 12 R CA -0.068 55.920 56.100 -0.186 0.000 1.086 12 R CB -0.553 29.537 30.300 -0.351 0.000 1.186 12 R HN 0.292 nan 8.270 nan 0.000 0.537 13 F N -1.130 118.910 119.950 0.150 0.000 2.975 13 F HA 0.459 4.986 4.527 -0.000 0.000 0.366 13 F C 0.305 176.168 175.800 0.104 0.000 1.071 13 F CA -0.443 57.697 58.000 0.234 0.000 1.102 13 F CB 0.858 39.957 39.000 0.165 0.000 1.176 13 F HN -0.077 nan 8.300 nan 0.000 0.545 14 A N 0.154 122.754 122.820 -0.367 0.000 2.540 14 A HA 0.678 4.998 4.320 -0.000 0.000 0.297 14 A C -2.962 173.828 177.584 -1.323 0.000 1.056 14 A CA -1.613 49.826 52.037 -0.997 0.000 0.700 14 A CB 0.813 19.553 19.000 -0.433 0.000 1.280 14 A HN -0.150 nan 8.150 nan 0.000 0.398 15 P HA 0.051 nan 4.420 nan 0.000 0.257 15 P C 0.067 177.191 177.300 -0.293 0.000 1.162 15 P CA 0.629 63.224 63.100 -0.843 0.000 0.762 15 P CB 0.176 31.615 31.700 -0.434 0.000 0.753 16 E N 3.130 123.286 120.200 -0.072 0.000 2.492 16 E HA -0.178 4.172 4.350 -0.000 0.000 0.266 16 E C -0.358 176.226 176.600 -0.027 0.000 1.047 16 E CA -0.288 56.091 56.400 -0.035 0.000 0.968 16 E CB -0.569 29.138 29.700 0.012 0.000 0.960 16 E HN 0.363 nan 8.360 nan 0.000 0.452 17 N N 0.654 119.321 118.700 -0.055 0.000 2.686 17 N HA -0.171 4.568 4.740 -0.000 0.000 0.261 17 N C -1.371 174.085 175.510 -0.089 0.000 1.001 17 N CA 0.941 53.925 53.050 -0.110 0.000 0.764 17 N CB -0.775 37.612 38.487 -0.167 0.000 0.898 17 N HN 0.534 nan 8.380 nan 0.000 0.544 18 T N -0.923 113.645 114.554 0.023 0.000 2.896 18 T HA 0.348 4.698 4.350 -0.000 0.000 0.297 18 T C 0.765 175.579 174.700 0.191 0.000 1.108 18 T CA -0.730 61.421 62.100 0.085 0.000 1.004 18 T CB 1.107 69.998 68.868 0.039 0.000 1.159 18 T HN 0.057 nan 8.240 nan 0.000 0.499 19 F N 1.178 121.270 119.950 0.237 0.000 2.102 19 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 19 F C 2.736 178.580 175.800 0.073 0.000 1.105 19 F CA 1.677 59.746 58.000 0.114 0.000 1.239 19 F CB -0.410 38.586 39.000 -0.007 0.000 0.991 19 F HN 0.730 nan 8.300 nan 0.000 0.474 20 A N -0.008 122.973 122.820 0.270 0.000 1.908 20 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 20 A C 2.328 179.976 177.584 0.107 0.000 1.181 20 A CA 1.883 54.038 52.037 0.197 0.000 0.627 20 A CB -1.346 17.799 19.000 0.241 0.000 0.818 20 A HN 0.329 nan 8.150 nan 0.000 0.445 21 A N -0.799 122.033 122.820 0.020 0.000 2.067 21 A HA 0.295 4.615 4.320 -0.000 0.000 0.219 21 A C 2.306 179.914 177.584 0.040 0.000 1.158 21 A CA 1.764 53.785 52.037 -0.026 0.000 0.661 21 A CB -0.605 18.334 19.000 -0.102 0.000 0.801 21 A HN 0.924 nan 8.150 nan 0.000 0.452 22 A N -0.165 122.694 122.820 0.067 0.000 1.887 22 A HA -0.018 4.302 4.320 -0.000 0.000 0.212 22 A C 1.758 179.368 177.584 0.042 0.000 1.198 22 A CA 1.279 53.337 52.037 0.034 0.000 0.628 22 A CB -0.338 18.610 19.000 -0.086 0.000 0.847 22 A HN 0.384 nan 8.150 nan 0.000 0.449 23 D N -0.014 120.444 120.400 0.096 0.000 2.123 23 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 23 D C 1.860 178.202 176.300 0.070 0.000 0.992 23 D CA 1.416 55.479 54.000 0.105 0.000 0.833 23 D CB -0.338 40.564 40.800 0.171 0.000 0.954 23 D HN 0.328 nan 8.370 nan 0.000 0.455 24 L N 1.104 122.374 121.223 0.079 0.000 2.083 24 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 24 L C 2.176 179.068 176.870 0.036 0.000 1.083 24 L CA 1.761 56.637 54.840 0.061 0.000 0.752 24 L CB -0.656 41.453 42.059 0.083 0.000 0.899 24 L HN -0.047 nan 8.230 nan 0.000 0.433 25 A N -0.644 122.203 122.820 0.044 0.000 1.902 25 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 25 A C 2.569 180.174 177.584 0.034 0.000 1.181 25 A CA 2.682 54.745 52.037 0.045 0.000 0.623 25 A CB -1.545 17.488 19.000 0.055 0.000 0.818 25 A HN 0.572 nan 8.150 nan 0.000 0.443 26 L N -1.375 119.862 121.223 0.023 0.000 2.127 26 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 26 L C 2.514 179.390 176.870 0.010 0.000 1.089 26 L CA 2.672 57.518 54.840 0.010 0.000 0.757 26 L CB -1.681 40.370 42.059 -0.013 0.000 0.899 26 L HN 0.531 nan 8.230 nan 0.000 0.434 27 Q N -0.296 119.510 119.800 0.010 0.000 2.079 27 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 27 Q C 2.085 178.082 176.000 -0.004 0.000 0.974 27 Q CA 1.588 57.392 55.803 0.002 0.000 0.840 27 Q CB -0.354 28.383 28.738 -0.001 0.000 0.898 27 Q HN 0.926 nan 8.270 nan 0.000 0.430 28 Q N -0.248 119.550 119.800 -0.004 0.000 2.491 28 Q HA 0.155 4.495 4.340 -0.000 0.000 0.214 28 Q C 0.441 176.456 176.000 0.024 0.000 0.970 28 Q CA 0.449 56.248 55.803 -0.007 0.000 0.960 28 Q CB 0.069 28.798 28.738 -0.014 0.000 0.996 28 Q HN 0.504 nan 8.270 nan 0.000 0.524 29 G N 0.700 109.517 108.800 0.029 0.000 2.137 29 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.237 29 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.237 29 G C 0.209 175.155 174.900 0.076 0.000 1.002 29 G CA -0.055 45.073 45.100 0.047 0.000 0.702 29 G HN 0.570 nan 8.290 nan 0.000 0.515 30 A N -0.227 122.637 122.820 0.074 0.000 2.477 30 A HA 0.536 4.856 4.320 -0.000 0.000 0.246 30 A C 1.171 178.818 177.584 0.104 0.000 1.078 30 A CA 0.826 52.924 52.037 0.100 0.000 0.770 30 A CB 0.337 19.391 19.000 0.090 0.000 1.011 30 A HN 0.287 nan 8.150 nan 0.000 0.494 31 D N -0.033 120.468 120.400 0.169 0.000 2.262 31 D HA 0.076 4.716 4.640 -0.000 0.000 0.212 31 D C -0.520 175.901 176.300 0.201 0.000 0.964 31 D CA 1.426 55.544 54.000 0.196 0.000 0.875 31 D CB 0.182 41.161 40.800 0.299 0.000 0.996 31 D HN 0.608 nan 8.370 nan 0.000 0.497 32 Y N -0.095 120.264 120.300 0.099 0.000 2.536 32 Y HA 0.467 5.017 4.550 -0.000 0.000 0.347 32 Y C -0.173 175.760 175.900 0.054 0.000 1.000 32 Y CA -0.752 57.394 58.100 0.076 0.000 1.051 32 Y CB 2.068 40.604 38.460 0.127 0.000 1.259 32 Y HN -0.303 nan 8.280 nan 0.000 0.468 33 I N 2.627 123.283 120.570 0.143 0.000 2.389 33 I HA 0.237 4.407 4.170 -0.000 0.000 0.288 33 I C -0.412 175.754 176.117 0.081 0.000 0.999 33 I CA -0.806 60.552 61.300 0.097 0.000 1.129 33 I CB 1.504 39.525 38.000 0.035 0.000 1.288 33 I HN 0.509 nan 8.210 nan 0.000 0.444 34 E N 6.880 127.108 120.200 0.046 0.000 2.283 34 E HA 0.462 4.812 4.350 -0.000 0.000 0.278 34 E C -1.529 174.962 176.600 -0.181 0.000 1.027 34 E CA -0.409 55.908 56.400 -0.137 0.000 0.843 34 E CB 1.428 30.976 29.700 -0.253 0.000 1.062 34 E HN 0.341 nan 8.360 nan 0.000 0.401 35 L N 2.658 123.733 121.223 -0.248 0.000 2.235 35 L HA 0.506 4.846 4.340 -0.000 0.000 0.260 35 L C -0.440 176.284 176.870 -0.243 0.000 1.025 35 L CA -0.713 53.998 54.840 -0.214 0.000 0.836 35 L CB 1.368 43.323 42.059 -0.173 0.000 1.395 35 L HN 0.380 nan 8.230 nan 0.000 0.443 36 D N 0.170 120.451 120.400 -0.198 0.000 2.788 36 D HA 0.439 5.079 4.640 -0.000 0.000 0.247 36 D C -1.349 174.876 176.300 -0.126 0.000 1.236 36 D CA -0.140 53.767 54.000 -0.155 0.000 0.898 36 D CB 2.846 43.561 40.800 -0.141 0.000 1.401 36 D HN 0.221 nan 8.370 nan 0.000 0.549 37 V N 2.689 122.556 119.914 -0.078 0.000 2.581 37 V HA 0.675 4.795 4.120 -0.000 0.000 0.303 37 V C -0.819 175.272 176.094 -0.005 0.000 1.041 37 V CA -0.282 61.994 62.300 -0.040 0.000 0.907 37 V CB 1.701 33.516 31.823 -0.013 0.000 0.994 37 V HN 0.474 nan 8.190 nan 0.000 0.442 38 R N 3.636 124.154 120.500 0.029 0.000 2.668 38 R HA 0.451 4.791 4.340 -0.000 0.000 0.272 38 R C -1.444 174.920 176.300 0.107 0.000 1.019 38 R CA -0.741 55.400 56.100 0.069 0.000 0.894 38 R CB 2.491 32.822 30.300 0.051 0.000 1.228 38 R HN 0.818 nan 8.270 nan 0.000 0.460 39 E N 1.262 121.531 120.200 0.115 0.000 2.191 39 E HA 0.208 4.558 4.350 -0.000 0.000 0.278 39 E C -0.554 176.140 176.600 0.157 0.000 0.972 39 E CA -0.457 56.012 56.400 0.115 0.000 0.804 39 E CB 1.317 31.063 29.700 0.076 0.000 1.110 39 E HN 0.566 nan 8.360 nan 0.000 0.394 40 S N 2.959 118.782 115.700 0.206 0.000 2.592 40 S HA 0.244 4.714 4.470 -0.000 0.000 0.271 40 S C 1.313 175.995 174.600 0.136 0.000 1.326 40 S CA -0.046 58.285 58.200 0.217 0.000 1.024 40 S CB 1.596 65.015 63.200 0.364 0.000 0.921 40 S HN 0.675 nan 8.310 nan 0.000 0.527 41 A N 1.752 124.642 122.820 0.117 0.000 1.971 41 A HA -0.204 4.116 4.320 -0.000 0.000 0.222 41 A C 1.607 179.228 177.584 0.062 0.000 1.182 41 A CA 2.080 54.166 52.037 0.082 0.000 0.649 41 A CB -1.044 17.998 19.000 0.070 0.000 0.818 41 A HN 1.005 nan 8.150 nan 0.000 0.458 42 D N -2.572 117.871 120.400 0.071 0.000 2.427 42 D HA 0.337 4.977 4.640 -0.000 0.000 0.224 42 D C 0.933 177.256 176.300 0.038 0.000 1.157 42 D CA 0.620 54.649 54.000 0.049 0.000 0.828 42 D CB -0.626 40.203 40.800 0.049 0.000 0.974 42 D HN 0.933 nan 8.370 nan 0.000 0.498 43 G N -0.372 108.453 108.800 0.041 0.000 2.132 43 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.234 43 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.234 43 G C -0.054 174.837 174.900 -0.015 0.000 0.989 43 G CA 0.096 45.205 45.100 0.015 0.000 0.676 43 G HN 0.354 nan 8.290 nan 0.000 0.522 44 V N 1.738 121.640 119.914 -0.021 0.000 2.439 44 V HA 0.528 4.648 4.120 -0.000 0.000 0.282 44 V C 0.978 176.938 176.094 -0.224 0.000 1.039 44 V CA -0.710 61.490 62.300 -0.165 0.000 0.913 44 V CB 1.655 33.313 31.823 -0.275 0.000 0.983 44 V HN 0.308 nan 8.190 nan 0.000 0.460 45 L N 5.920 126.994 121.223 -0.248 0.000 2.319 45 L HA 0.438 4.778 4.340 -0.000 0.000 0.280 45 L C -0.715 175.969 176.870 -0.310 0.000 1.099 45 L CA 0.026 54.764 54.840 -0.169 0.000 0.828 45 L CB 0.239 42.244 42.059 -0.090 0.000 1.150 45 L HN 0.561 nan 8.230 nan 0.000 0.442 46 Y N 1.693 121.974 120.300 -0.032 0.000 2.630 46 Y HA 0.498 5.048 4.550 -0.000 0.000 0.337 46 Y C -0.032 175.790 175.900 -0.130 0.000 1.051 46 Y CA -0.937 57.123 58.100 -0.066 0.000 1.121 46 Y CB 2.173 40.603 38.460 -0.049 0.000 1.299 46 Y HN 0.074 nan 8.280 nan 0.000 0.498 47 V N 3.699 123.606 119.914 -0.012 0.000 2.313 47 V HA 0.467 4.587 4.120 -0.000 0.000 0.278 47 V C -0.648 175.347 176.094 -0.164 0.000 1.017 47 V CA -0.505 61.663 62.300 -0.220 0.000 0.823 47 V CB 0.675 32.130 31.823 -0.613 0.000 1.010 47 V HN 0.550 nan 8.190 nan 0.000 0.443 48 I N 2.505 123.008 120.570 -0.112 0.000 2.752 48 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 48 I C 0.640 176.723 176.117 -0.057 0.000 1.507 48 I CA -0.463 60.785 61.300 -0.087 0.000 1.038 48 I CB 1.914 39.864 38.000 -0.085 0.000 1.390 48 I HN 0.655 nan 8.210 nan 0.000 0.435 49 H N 4.984 123.980 119.070 -0.123 0.000 2.260 49 H HA 0.036 4.592 4.556 -0.000 0.000 0.304 49 H C -0.269 175.011 175.328 -0.080 0.000 1.059 49 H CA 1.598 57.587 56.048 -0.097 0.000 1.305 49 H CB 0.283 29.983 29.762 -0.102 0.000 1.388 49 H HN 0.577 nan 8.280 nan 0.000 0.496 50 D N 0.871 121.373 120.400 0.170 0.000 2.443 50 D HA -0.090 4.550 4.640 -0.000 0.000 0.234 50 D C 1.280 177.556 176.300 -0.040 0.000 1.172 50 D CA 0.388 54.430 54.000 0.071 0.000 0.878 50 D CB 0.456 41.248 40.800 -0.014 0.000 1.204 50 D HN 0.496 nan 8.370 nan 0.000 0.453 51 E N -0.189 119.977 120.200 -0.056 0.000 2.347 51 E HA -0.076 4.274 4.350 -0.000 0.000 0.196 51 E C -0.017 176.522 176.600 -0.101 0.000 1.008 51 E CA 0.496 56.847 56.400 -0.081 0.000 0.852 51 E CB 0.339 29.983 29.700 -0.093 0.000 0.783 51 E HN 0.551 nan 8.360 nan 0.000 0.505 52 T N -2.717 111.775 114.554 -0.103 0.000 2.930 52 T HA 0.385 4.735 4.350 -0.000 0.000 0.290 52 T C 0.788 175.416 174.700 -0.121 0.000 1.052 52 T CA -0.819 61.208 62.100 -0.122 0.000 1.017 52 T CB 1.314 70.109 68.868 -0.121 0.000 1.137 52 T HN 0.045 nan 8.240 nan 0.000 0.511 53 L N 0.632 121.781 121.223 -0.123 0.000 2.612 53 L HA 0.148 4.488 4.340 -0.000 0.000 0.230 53 L C 1.368 178.158 176.870 -0.134 0.000 1.140 53 L CA -0.060 54.702 54.840 -0.129 0.000 0.896 53 L CB -0.573 41.418 42.059 -0.114 0.000 1.065 53 L HN 0.671 nan 8.230 nan 0.000 0.447 54 D N 1.094 121.418 120.400 -0.127 0.000 2.087 54 D HA -0.216 4.424 4.640 -0.000 0.000 0.218 54 D C 1.900 178.096 176.300 -0.174 0.000 0.982 54 D CA 0.915 54.844 54.000 -0.119 0.000 0.900 54 D CB -0.207 40.534 40.800 -0.098 0.000 1.072 54 D HN 0.128 nan 8.370 nan 0.000 0.459 55 R N 0.219 120.597 120.500 -0.205 0.000 2.267 55 R HA -0.159 4.181 4.340 -0.000 0.000 0.259 55 R C 0.783 176.695 176.300 -0.646 0.000 1.192 55 R CA 1.580 57.496 56.100 -0.306 0.000 1.013 55 R CB -0.045 30.091 30.300 -0.272 0.000 0.877 55 R HN 0.210 nan 8.270 nan 0.000 0.474 56 T N -1.187 112.960 114.554 -0.679 0.000 3.111 56 T HA 0.089 4.439 4.350 -0.000 0.000 0.284 56 T C -0.032 174.284 174.700 -0.640 0.000 0.983 56 T CA 0.289 61.673 62.100 -1.193 0.000 0.900 56 T CB 0.989 69.367 68.868 -0.818 0.000 1.132 56 T HN 0.428 nan 8.240 nan 0.000 0.531 57 T N -0.346 114.048 114.554 -0.267 0.000 2.696 57 T HA 0.375 4.725 4.350 -0.000 0.000 0.291 57 T C -0.031 174.691 174.700 0.037 0.000 1.095 57 T CA -0.751 61.337 62.100 -0.020 0.000 1.026 57 T CB 1.313 70.152 68.868 -0.049 0.000 1.390 57 T HN -0.077 nan 8.240 nan 0.000 0.513 58 N N -0.477 118.262 118.700 0.066 0.000 2.270 58 N HA 0.248 4.988 4.740 -0.000 0.000 0.198 58 N C 0.669 176.190 175.510 0.019 0.000 1.117 58 N CA -0.183 52.903 53.050 0.060 0.000 0.845 58 N CB 0.061 38.593 38.487 0.076 0.000 0.980 58 N HN 0.864 nan 8.380 nan 0.000 0.486 59 G N -1.050 107.745 108.800 -0.008 0.000 2.552 59 G HA2 0.543 4.503 3.960 -0.000 0.000 0.318 59 G HA3 0.543 4.503 3.960 -0.000 0.000 0.318 59 G C -1.166 173.708 174.900 -0.043 0.000 1.240 59 G CA -0.322 44.763 45.100 -0.026 0.000 1.002 59 G HN 0.150 nan 8.290 nan 0.000 0.493 60 T N -2.268 112.258 114.554 -0.047 0.000 2.864 60 T HA 0.693 5.043 4.350 -0.000 0.000 0.299 60 T C -0.137 174.521 174.700 -0.071 0.000 1.166 60 T CA 1.106 63.171 62.100 -0.059 0.000 1.007 60 T CB 1.130 69.972 68.868 -0.043 0.000 1.219 60 T HN 2.433 nan 8.240 nan 0.000 0.506 61 G N 2.889 111.634 108.800 -0.092 0.000 2.692 61 G HA2 0.006 3.966 3.960 -0.000 0.000 0.686 61 G HA3 0.006 3.966 3.960 -0.000 0.000 0.686 61 G C -3.112 171.685 174.900 -0.172 0.000 1.243 61 G CA -0.592 44.432 45.100 -0.127 0.000 0.782 61 G HN 0.698 nan 8.290 nan 0.000 0.625 62 P HA 0.137 nan 4.420 nan 0.000 0.262 62 P C 1.352 178.546 177.300 -0.177 0.000 1.182 62 P CA 0.709 63.631 63.100 -0.298 0.000 0.761 62 P CB 1.375 32.728 31.700 -0.579 0.000 0.795 63 V N 3.877 123.730 119.914 -0.101 0.000 2.392 63 V HA -0.176 3.943 4.120 -0.000 0.000 0.249 63 V C 2.265 178.378 176.094 0.032 0.000 1.059 63 V CA 2.717 64.988 62.300 -0.048 0.000 1.051 63 V CB -1.640 30.157 31.823 -0.043 0.000 0.658 63 V HN 0.683 nan 8.190 nan 0.000 0.455 64 G N -1.329 107.517 108.800 0.076 0.000 2.448 64 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 64 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 64 G C 1.322 176.375 174.900 0.255 0.000 1.127 64 G CA 1.079 46.283 45.100 0.175 0.000 0.766 64 G HN 0.776 nan 8.290 nan 0.000 0.552 65 H N -0.955 118.114 119.070 -0.002 0.000 2.548 65 H HA 0.345 4.901 4.556 -0.000 0.000 0.265 65 H C 1.495 176.823 175.328 -0.001 0.000 0.969 65 H CA 0.035 56.081 56.048 -0.003 0.000 1.155 65 H CB 0.098 29.852 29.762 -0.013 0.000 1.394 65 H HN 0.480 nan 8.280 nan 0.000 0.570 66 M N 1.318 120.987 119.600 0.114 0.000 2.336 66 M HA 0.406 4.886 4.480 -0.000 0.000 0.342 66 M C -0.218 176.118 176.300 0.059 0.000 1.128 66 M CA -0.584 54.750 55.300 0.057 0.000 1.016 66 M CB 0.157 32.761 32.600 0.006 0.000 1.665 66 M HN 0.074 nan 8.290 nan 0.000 0.445 67 L N 2.443 123.699 121.223 0.054 0.000 2.476 67 L HA 0.223 4.562 4.340 -0.000 0.000 0.264 67 L C 2.051 178.978 176.870 0.095 0.000 1.224 67 L CA 0.358 55.240 54.840 0.071 0.000 0.821 67 L CB 0.959 43.050 42.059 0.054 0.000 1.101 67 L HN 1.138 nan 8.230 nan 0.000 0.488 68 S N -0.550 115.242 115.700 0.155 0.000 2.355 68 S HA -0.199 4.271 4.470 -0.000 0.000 0.222 68 S C 2.101 176.802 174.600 0.169 0.000 1.031 68 S CA 1.160 59.521 58.200 0.267 0.000 0.993 68 S CB -0.355 63.015 63.200 0.283 0.000 0.859 68 S HN 0.718 nan 8.310 nan 0.000 0.453 69 S N 1.500 117.268 115.700 0.112 0.000 2.390 69 S HA -0.307 4.163 4.470 -0.000 0.000 0.234 69 S C 1.977 176.613 174.600 0.059 0.000 1.063 69 S CA 2.065 60.312 58.200 0.079 0.000 1.108 69 S CB -0.847 62.386 63.200 0.055 0.000 0.975 69 S HN 0.736 nan 8.310 nan 0.000 0.442 70 E N 0.098 120.323 120.200 0.041 0.000 2.007 70 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 70 E C 2.170 178.765 176.600 -0.008 0.000 0.999 70 E CA 1.516 57.926 56.400 0.017 0.000 0.811 70 E CB -0.358 29.348 29.700 0.010 0.000 0.762 70 E HN 0.638 nan 8.360 nan 0.000 0.450 71 I N 1.546 122.086 120.570 -0.050 0.000 2.147 71 I HA -0.356 3.814 4.170 -0.000 0.000 0.245 71 I C 2.135 178.182 176.117 -0.117 0.000 1.059 71 I CA 1.723 62.927 61.300 -0.161 0.000 1.320 71 I CB -0.508 37.250 38.000 -0.404 0.000 1.021 71 I HN 0.169 nan 8.210 nan 0.000 0.415 72 D N -0.048 120.346 120.400 -0.009 0.000 2.203 72 D HA -0.198 4.442 4.640 -0.000 0.000 0.199 72 D C 2.087 178.420 176.300 0.055 0.000 0.997 72 D CA 1.489 55.539 54.000 0.084 0.000 0.863 72 D CB -0.169 40.716 40.800 0.142 0.000 0.928 72 D HN 0.197 nan 8.370 nan 0.000 0.458 73 T N -0.506 114.067 114.554 0.032 0.000 3.100 73 T HA 0.132 4.482 4.350 -0.000 0.000 0.253 73 T C 0.990 175.706 174.700 0.026 0.000 1.118 73 T CA -0.206 61.913 62.100 0.032 0.000 1.058 73 T CB 0.010 68.894 68.868 0.027 0.000 0.953 73 T HN 0.003 nan 8.240 nan 0.000 0.515 74 L N 1.052 122.280 121.223 0.009 0.000 2.425 74 L HA 0.243 4.583 4.340 -0.000 0.000 0.225 74 L C 0.550 177.449 176.870 0.048 0.000 1.222 74 L CA -0.082 54.767 54.840 0.014 0.000 0.832 74 L CB 0.235 42.282 42.059 -0.021 0.000 1.238 74 L HN 0.159 nan 8.230 nan 0.000 0.533 75 D N -0.587 119.855 120.400 0.069 0.000 2.481 75 D HA 0.374 5.014 4.640 -0.000 0.000 0.246 75 D C -0.471 175.931 176.300 0.170 0.000 1.109 75 D CA -0.312 53.758 54.000 0.116 0.000 0.845 75 D CB 2.034 42.904 40.800 0.117 0.000 1.160 75 D HN 0.531 nan 8.370 nan 0.000 0.534 76 A N 2.500 125.444 122.820 0.207 0.000 2.503 76 A HA 0.446 4.766 4.320 -0.000 0.000 0.263 76 A C 1.166 179.034 177.584 0.472 0.000 1.258 76 A CA 0.413 52.634 52.037 0.306 0.000 0.936 76 A CB 0.595 19.707 19.000 0.187 0.000 1.070 76 A HN 0.564 nan 8.150 nan 0.000 0.522 77 G N -0.824 108.169 108.800 0.321 0.000 2.780 77 G HA2 0.293 4.253 3.960 -0.000 0.000 0.198 77 G HA3 0.293 4.253 3.960 -0.000 0.000 0.198 77 G C 1.372 176.316 174.900 0.074 0.000 1.067 77 G CA 0.915 46.120 45.100 0.176 0.000 0.765 77 G HN 0.524 nan 8.290 nan 0.000 0.581 78 G N 1.667 110.567 108.800 0.167 0.000 2.545 78 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.222 78 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.222 78 G C 1.687 176.644 174.900 0.096 0.000 1.126 78 G CA 1.411 46.584 45.100 0.123 0.000 0.754 78 G HN 0.591 nan 8.290 nan 0.000 0.583 79 W N -0.058 121.321 121.300 0.132 0.000 2.374 79 W HA 0.024 4.684 4.660 -0.000 0.000 0.288 79 W C 1.849 178.461 176.519 0.155 0.000 1.218 79 W CA 0.737 58.149 57.345 0.111 0.000 1.245 79 W CB -1.141 28.374 29.460 0.092 0.000 1.126 79 W HN 0.168 nan 8.180 nan 0.000 0.545 80 F N 1.854 121.070 119.950 -1.222 0.000 2.149 80 F HA 0.133 4.660 4.527 -0.000 0.000 0.294 80 F C 0.035 175.616 175.800 -0.365 0.000 1.095 80 F CA 1.755 59.061 58.000 -1.157 0.000 1.276 80 F CB -0.142 37.973 39.000 -1.475 0.000 1.023 80 F HN -0.141 nan 8.300 nan 0.000 0.480 81 D N -2.650 117.670 120.400 -0.134 0.000 2.728 81 D HA 0.177 4.817 4.640 -0.000 0.000 0.249 81 D C 0.142 176.441 176.300 -0.002 0.000 1.225 81 D CA 0.510 54.453 54.000 -0.094 0.000 0.748 81 D CB 0.567 41.316 40.800 -0.085 0.000 1.326 81 D HN -0.030 nan 8.370 nan 0.000 0.426 82 D N 0.387 120.752 120.400 -0.058 0.000 2.263 82 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 82 D C 1.653 177.897 176.300 -0.093 0.000 0.971 82 D CA 1.519 55.490 54.000 -0.048 0.000 0.867 82 D CB -0.303 40.466 40.800 -0.052 0.000 0.929 82 D HN 0.371 nan 8.370 nan 0.000 0.492 83 R N -0.905 119.471 120.500 -0.208 0.000 2.083 83 R HA 0.013 4.353 4.340 -0.000 0.000 0.237 83 R C 1.069 177.115 176.300 -0.423 0.000 1.137 83 R CA 1.333 57.188 56.100 -0.409 0.000 0.951 83 R CB -0.389 29.464 30.300 -0.745 0.000 0.851 83 R HN 0.516 nan 8.270 nan 0.000 0.434 84 F N 1.424 121.394 119.950 0.032 0.000 2.843 84 F HA 0.160 4.687 4.527 -0.000 0.000 0.290 84 F C 0.414 176.236 175.800 0.037 0.000 1.221 84 F CA -0.424 57.601 58.000 0.042 0.000 1.413 84 F CB -0.114 38.914 39.000 0.047 0.000 1.019 84 F HN -0.299 nan 8.300 nan 0.000 0.512 85 K N 1.012 121.476 120.400 0.106 0.000 2.378 85 K HA 0.428 4.748 4.320 -0.000 0.000 0.288 85 K C 0.948 177.605 176.600 0.096 0.000 1.057 85 K CA 0.751 57.092 56.287 0.090 0.000 0.971 85 K CB 0.145 32.667 32.500 0.038 0.000 0.975 85 K HN 0.420 nan 8.250 nan 0.000 0.475 86 G N 2.372 111.242 108.800 0.115 0.000 2.253 86 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.209 86 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.209 86 G C 0.164 175.142 174.900 0.130 0.000 0.997 86 G CA -0.258 44.904 45.100 0.103 0.000 0.640 86 G HN 0.902 nan 8.290 nan 0.000 0.496 87 A N 1.159 124.084 122.820 0.175 0.000 2.584 87 A HA 0.468 4.788 4.320 -0.000 0.000 0.239 87 A C 0.833 178.523 177.584 0.177 0.000 1.043 87 A CA 0.942 53.097 52.037 0.198 0.000 0.756 87 A CB -0.387 18.747 19.000 0.224 0.000 0.963 87 A HN 1.683 nan 8.150 nan 0.000 0.511 88 I N 0.597 121.281 120.570 0.191 0.000 2.498 88 I HA 0.590 4.760 4.170 -0.000 0.000 0.301 88 I C -0.219 176.002 176.117 0.174 0.000 0.984 88 I CA -1.107 60.295 61.300 0.170 0.000 1.204 88 I CB 1.619 39.727 38.000 0.180 0.000 1.362 88 I HN 0.239 nan 8.210 nan 0.000 0.471 89 V N 5.684 125.653 119.914 0.093 0.000 2.446 89 V HA 0.172 4.291 4.120 -0.000 0.000 0.276 89 V C -2.013 174.176 176.094 0.158 0.000 1.030 89 V CA -1.011 61.310 62.300 0.036 0.000 1.033 89 V CB -0.052 31.694 31.823 -0.128 0.000 0.993 89 V HN 0.685 nan 8.190 nan 0.000 0.477 90 P HA 0.263 nan 4.420 nan 0.000 0.276 90 P C -0.223 177.191 177.300 0.189 0.000 1.243 90 P CA -0.326 62.876 63.100 0.169 0.000 0.768 90 P CB 0.451 32.013 31.700 -0.229 0.000 0.856 91 R N 2.384 123.029 120.500 0.242 0.000 2.491 91 R HA 0.087 4.427 4.340 -0.000 0.000 0.283 91 R C 1.275 177.579 176.300 0.006 0.000 1.072 91 R CA -0.628 55.456 56.100 -0.026 0.000 1.048 91 R CB 0.196 30.442 30.300 -0.090 0.000 0.983 91 R HN 0.453 nan 8.270 nan 0.000 0.450 92 L N 2.828 124.007 121.223 -0.073 0.000 2.349 92 L HA -0.204 4.136 4.340 -0.000 0.000 0.220 92 L C 1.664 178.574 176.870 0.066 0.000 1.130 92 L CA 1.767 56.601 54.840 -0.010 0.000 0.791 92 L CB -0.554 41.485 42.059 -0.033 0.000 0.918 92 L HN 0.680 nan 8.230 nan 0.000 0.444 93 D N -0.151 120.269 120.400 0.032 0.000 2.106 93 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 93 D C 1.918 178.300 176.300 0.136 0.000 0.988 93 D CA 1.782 55.816 54.000 0.056 0.000 0.845 93 D CB 0.150 40.954 40.800 0.006 0.000 0.990 93 D HN 0.418 nan 8.370 nan 0.000 0.448 94 A N -1.008 121.930 122.820 0.196 0.000 2.067 94 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 94 A C 2.157 180.005 177.584 0.440 0.000 1.156 94 A CA 0.742 52.953 52.037 0.290 0.000 0.683 94 A CB -0.863 18.320 19.000 0.304 0.000 0.808 94 A HN 0.471 nan 8.150 nan 0.000 0.455 95 Y N -0.504 119.919 120.300 0.204 0.000 2.293 95 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 95 Y C 1.879 177.820 175.900 0.068 0.000 1.137 95 Y CA 1.334 59.435 58.100 0.002 0.000 1.202 95 Y CB 0.072 38.382 38.460 -0.249 0.000 0.990 95 Y HN 0.236 nan 8.280 nan 0.000 0.537 96 L N 0.067 121.419 121.223 0.215 0.000 2.162 96 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 96 L C 2.297 179.217 176.870 0.083 0.000 1.086 96 L CA 1.680 56.586 54.840 0.109 0.000 0.778 96 L CB -1.147 40.972 42.059 0.100 0.000 0.928 96 L HN 0.237 nan 8.230 nan 0.000 0.446 97 E N -0.652 119.629 120.200 0.135 0.000 2.058 97 E HA -0.319 4.031 4.350 -0.000 0.000 0.194 97 E C 2.302 178.976 176.600 0.122 0.000 0.997 97 E CA 1.754 58.228 56.400 0.123 0.000 0.801 97 E CB -0.260 29.530 29.700 0.149 0.000 0.746 97 E HN 0.547 nan 8.360 nan 0.000 0.450 98 H N -0.553 118.560 119.070 0.073 0.000 2.456 98 H HA 0.047 4.603 4.556 -0.000 0.000 0.296 98 H C 1.677 176.986 175.328 -0.032 0.000 1.079 98 H CA 1.713 57.793 56.048 0.053 0.000 1.322 98 H CB 0.015 29.898 29.762 0.201 0.000 1.388 98 H HN 0.232 nan 8.280 nan 0.000 0.538 99 L N -0.461 120.698 121.223 -0.106 0.000 2.354 99 L HA 0.080 4.420 4.340 -0.000 0.000 0.212 99 L C 1.305 178.084 176.870 -0.152 0.000 1.091 99 L CA -0.033 54.690 54.840 -0.196 0.000 0.828 99 L CB -0.124 41.822 42.059 -0.190 0.000 0.973 99 L HN 0.079 nan 8.230 nan 0.000 0.461 100 R N 1.166 121.610 120.500 -0.094 0.000 2.486 100 R HA 0.026 4.366 4.340 -0.000 0.000 0.303 100 R C 0.992 177.235 176.300 -0.094 0.000 0.958 100 R CA 1.218 57.269 56.100 -0.082 0.000 1.077 100 R CB 0.117 30.391 30.300 -0.043 0.000 0.921 100 R HN 0.403 nan 8.270 nan 0.000 0.406 101 G N 1.857 110.599 108.800 -0.097 0.000 2.268 101 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.240 101 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.240 101 G C 0.781 175.622 174.900 -0.098 0.000 1.010 101 G CA 0.491 45.539 45.100 -0.086 0.000 0.618 101 G HN 0.778 nan 8.290 nan 0.000 0.516 102 R N -0.375 120.049 120.500 -0.127 0.000 2.404 102 R HA 0.902 5.242 4.340 -0.000 0.000 0.237 102 R C 0.901 177.122 176.300 -0.131 0.000 0.907 102 R CA 2.153 58.177 56.100 -0.127 0.000 1.063 102 R CB 0.218 30.421 30.300 -0.162 0.000 1.134 102 R HN 2.414 nan 8.270 nan 0.000 0.529 103 A N -1.535 121.184 122.820 -0.167 0.000 2.583 103 A HA 0.625 4.945 4.320 -0.000 0.000 0.292 103 A C 0.081 177.441 177.584 -0.374 0.000 1.045 103 A CA -0.273 51.634 52.037 -0.217 0.000 0.672 103 A CB 0.329 19.230 19.000 -0.165 0.000 1.283 103 A HN 0.934 nan 8.150 nan 0.000 0.419 104 G N -0.521 107.850 108.800 -0.715 0.000 2.503 104 G HA2 0.557 4.517 3.960 -0.000 0.000 0.257 104 G HA3 0.557 4.517 3.960 -0.000 0.000 0.257 104 G C -0.691 173.726 174.900 -0.806 0.000 1.214 104 G CA -0.207 44.064 45.100 -1.381 0.000 0.839 104 G HN 1.280 nan 8.290 nan 0.000 0.559 105 V N 2.632 122.278 119.914 -0.446 0.000 2.407 105 V HA 0.164 4.284 4.120 -0.000 0.000 0.291 105 V C -1.026 174.917 176.094 -0.252 0.000 1.018 105 V CA -0.981 61.198 62.300 -0.201 0.000 0.842 105 V CB 1.369 33.085 31.823 -0.179 0.000 0.996 105 V HN 0.683 nan 8.190 nan 0.000 0.426 106 Y N 6.547 126.599 120.300 -0.414 0.000 2.535 106 Y HA 0.510 5.060 4.550 -0.000 0.000 0.349 106 Y C -0.097 175.509 175.900 -0.490 0.000 0.992 106 Y CA -1.654 55.948 58.100 -0.830 0.000 1.248 106 Y CB 0.487 38.573 38.460 -0.623 0.000 1.124 106 Y HN 0.527 nan 8.280 nan 0.000 0.520 107 I N 6.319 126.727 120.570 -0.270 0.000 2.291 107 I HA 0.174 4.343 4.170 -0.000 0.000 0.292 107 I C 0.084 176.219 176.117 0.029 0.000 1.064 107 I CA -0.225 60.951 61.300 -0.207 0.000 1.269 107 I CB 0.732 38.528 38.000 -0.340 0.000 1.418 107 I HN 0.492 nan 8.210 nan 0.000 0.485 108 E N 7.858 128.028 120.200 -0.049 0.000 2.113 108 E HA 0.386 4.736 4.350 -0.000 0.000 0.273 108 E C -0.988 175.633 176.600 0.036 0.000 0.924 108 E CA -0.717 55.718 56.400 0.059 0.000 0.764 108 E CB 1.151 30.800 29.700 -0.084 0.000 1.104 108 E HN 0.546 nan 8.360 nan 0.000 0.406 109 L N 4.987 126.258 121.223 0.079 0.000 2.367 109 L HA 0.172 4.512 4.340 -0.000 0.000 0.275 109 L C 1.298 178.172 176.870 0.007 0.000 1.129 109 L CA -0.461 54.398 54.840 0.033 0.000 0.839 109 L CB 0.684 42.755 42.059 0.020 0.000 1.133 109 L HN 0.479 nan 8.230 nan 0.000 0.453 110 K N 2.317 122.722 120.400 0.008 0.000 2.161 110 K HA 0.159 4.479 4.320 -0.000 0.000 0.205 110 K C -0.528 176.170 176.600 0.163 0.000 1.035 110 K CA 0.832 57.140 56.287 0.034 0.000 0.970 110 K CB 0.353 32.830 32.500 -0.039 0.000 0.866 110 K HN 0.456 nan 8.250 nan 0.000 0.461 111 Y N 0.084 120.367 120.300 -0.027 0.000 2.234 111 Y HA 0.148 4.698 4.550 -0.000 0.000 0.317 111 Y C -1.040 174.859 175.900 -0.001 0.000 1.220 111 Y CA -1.348 56.745 58.100 -0.013 0.000 1.311 111 Y CB 0.595 39.048 38.460 -0.012 0.000 1.266 111 Y HN 0.356 nan 8.280 nan 0.000 0.396 112 C N 0.380 119.607 119.300 -0.121 0.000 3.266 112 C HA 0.633 5.093 4.460 -0.000 0.000 0.369 112 C C -0.976 173.935 174.990 -0.131 0.000 1.580 112 C CA -1.021 57.965 59.018 -0.053 0.000 1.165 112 C CB 1.402 29.135 27.740 -0.011 0.000 1.835 112 C HN 0.691 nan 8.230 nan 0.000 0.433 113 D N 1.427 121.784 120.400 -0.072 0.000 2.339 113 D HA 0.429 5.069 4.640 -0.000 0.000 0.241 113 D C -1.598 174.658 176.300 -0.073 0.000 1.183 113 D CA -1.825 52.128 54.000 -0.079 0.000 0.859 113 D CB 1.301 42.073 40.800 -0.047 0.000 1.067 113 D HN 0.283 nan 8.370 nan 0.000 0.484 114 P HA -0.111 nan 4.420 nan 0.000 0.218 114 P C 0.895 178.148 177.300 -0.078 0.000 1.148 114 P CA 1.283 64.328 63.100 -0.093 0.000 0.822 114 P CB 0.249 31.871 31.700 -0.130 0.000 0.784 115 A N -0.140 122.635 122.820 -0.074 0.000 1.930 115 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 115 A C 2.071 179.640 177.584 -0.025 0.000 1.175 115 A CA 1.508 53.509 52.037 -0.059 0.000 0.627 115 A CB -0.879 18.088 19.000 -0.056 0.000 0.815 115 A HN 0.145 nan 8.150 nan 0.000 0.443 116 K N -0.432 119.955 120.400 -0.021 0.000 2.097 116 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 116 K C 1.901 178.516 176.600 0.025 0.000 1.050 116 K CA 1.312 57.595 56.287 -0.007 0.000 0.938 116 K CB -0.337 32.152 32.500 -0.018 0.000 0.718 116 K HN 0.311 nan 8.250 nan 0.000 0.442 117 V N 1.542 121.480 119.914 0.040 0.000 2.270 117 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 117 V C 2.408 178.602 176.094 0.166 0.000 1.043 117 V CA 2.068 64.432 62.300 0.107 0.000 1.014 117 V CB -0.712 31.186 31.823 0.125 0.000 0.645 117 V HN 0.353 nan 8.190 nan 0.000 0.447 118 A N 0.060 122.953 122.820 0.122 0.000 1.892 118 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 118 A C 2.420 180.117 177.584 0.188 0.000 1.188 118 A CA 2.615 54.753 52.037 0.167 0.000 0.631 118 A CB -0.980 17.975 19.000 -0.075 0.000 0.822 118 A HN 0.613 nan 8.150 nan 0.000 0.447 119 A N -0.732 122.145 122.820 0.096 0.000 1.902 119 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 119 A C 2.149 179.807 177.584 0.124 0.000 1.181 119 A CA 1.788 53.880 52.037 0.091 0.000 0.623 119 A CB -0.684 18.338 19.000 0.036 0.000 0.818 119 A HN 0.739 nan 8.150 nan 0.000 0.443 120 L N 0.207 121.494 121.223 0.107 0.000 1.955 120 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 120 L C 2.390 179.359 176.870 0.164 0.000 1.072 120 L CA 2.359 57.268 54.840 0.115 0.000 0.755 120 L CB -0.821 41.289 42.059 0.086 0.000 0.888 120 L HN 0.160 nan 8.230 nan 0.000 0.432 121 V N -0.343 119.669 119.914 0.164 0.000 2.469 121 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 121 V C 2.783 178.939 176.094 0.103 0.000 1.064 121 V CA 2.063 64.432 62.300 0.115 0.000 1.066 121 V CB -0.791 31.086 31.823 0.090 0.000 0.667 121 V HN 0.446 nan 8.190 nan 0.000 0.461 122 R N -0.844 119.761 120.500 0.175 0.000 2.066 122 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 122 R C 2.518 178.893 176.300 0.124 0.000 1.131 122 R CA 1.508 57.703 56.100 0.157 0.000 0.955 122 R CB -0.578 29.835 30.300 0.189 0.000 0.851 122 R HN 0.702 nan 8.270 nan 0.000 0.432 123 H N 0.515 119.618 119.070 0.056 0.000 2.319 123 H HA -0.097 4.458 4.556 -0.000 0.000 0.299 123 H C 1.426 176.771 175.328 0.029 0.000 1.092 123 H CA 1.713 57.784 56.048 0.038 0.000 1.302 123 H CB -0.037 29.746 29.762 0.035 0.000 1.373 123 H HN 0.187 nan 8.280 nan 0.000 0.497 124 L N 0.633 121.884 121.223 0.047 0.000 2.675 124 L HA 0.042 4.382 4.340 -0.000 0.000 0.238 124 L C 1.403 178.244 176.870 -0.048 0.000 1.155 124 L CA 0.498 55.325 54.840 -0.022 0.000 0.881 124 L CB -0.371 41.736 42.059 0.081 0.000 1.008 124 L HN 0.517 nan 8.230 nan 0.000 0.443 125 G N 0.889 109.665 108.800 -0.041 0.000 2.356 125 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.296 125 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.296 125 G C 0.498 175.377 174.900 -0.035 0.000 1.022 125 G CA 0.433 45.513 45.100 -0.034 0.000 0.961 125 G HN 0.474 nan 8.290 nan 0.000 0.510 126 M N -0.293 119.284 119.600 -0.038 0.000 2.673 126 M HA 0.206 4.686 4.480 -0.000 0.000 0.334 126 M C 1.978 178.219 176.300 -0.099 0.000 1.211 126 M CA -0.322 54.941 55.300 -0.062 0.000 0.962 126 M CB 0.743 33.307 32.600 -0.059 0.000 1.343 126 M HN 0.086 nan 8.290 nan 0.000 0.511 127 V N 0.477 120.325 119.914 -0.110 0.000 2.287 127 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 127 V C 2.394 178.433 176.094 -0.090 0.000 1.053 127 V CA 2.028 64.213 62.300 -0.191 0.000 1.027 127 V CB -0.548 31.219 31.823 -0.095 0.000 0.646 127 V HN 0.567 nan 8.190 nan 0.000 0.447 128 R N -0.008 120.478 120.500 -0.023 0.000 2.115 128 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 128 R C 1.291 177.622 176.300 0.051 0.000 1.111 128 R CA 1.414 57.531 56.100 0.028 0.000 0.976 128 R CB -0.083 30.235 30.300 0.030 0.000 0.870 128 R HN 0.567 nan 8.270 nan 0.000 0.445 129 D N 0.284 120.682 120.400 -0.003 0.000 2.370 129 D HA 0.016 4.656 4.640 -0.000 0.000 0.230 129 D C -0.156 176.115 176.300 -0.048 0.000 1.143 129 D CA 0.400 54.386 54.000 -0.024 0.000 0.834 129 D CB 0.682 41.413 40.800 -0.115 0.000 0.944 129 D HN 0.278 nan 8.370 nan 0.000 0.504 130 T N -1.469 113.080 114.554 -0.008 0.000 2.900 130 T HA 0.653 5.003 4.350 -0.000 0.000 0.303 130 T C -0.583 174.107 174.700 -0.016 0.000 1.142 130 T CA -1.013 61.004 62.100 -0.138 0.000 1.007 130 T CB 2.070 70.740 68.868 -0.331 0.000 1.156 130 T HN 0.015 nan 8.240 nan 0.000 0.490 131 F N -0.728 119.084 119.950 -0.230 0.000 2.643 131 F HA 0.896 5.423 4.527 -0.000 0.000 0.314 131 F C -2.180 173.478 175.800 -0.236 0.000 1.096 131 F CA -1.828 56.120 58.000 -0.086 0.000 0.953 131 F CB 0.986 39.898 39.000 -0.147 0.000 1.345 131 F HN 0.646 nan 8.300 nan 0.000 0.468 132 Y N 1.038 121.576 120.300 0.397 0.000 2.634 132 Y HA 0.807 5.356 4.550 -0.000 0.000 0.340 132 Y C -1.089 175.082 175.900 0.450 0.000 1.058 132 Y CA -1.852 56.468 58.100 0.366 0.000 1.081 132 Y CB 2.138 40.762 38.460 0.274 0.000 1.295 132 Y HN 0.855 nan 8.280 nan 0.000 0.487 133 F N -0.148 120.047 119.950 0.407 0.000 2.770 133 F HA 0.654 5.181 4.527 -0.000 0.000 0.313 133 F C -1.329 174.541 175.800 0.116 0.000 1.154 133 F CA -0.531 57.598 58.000 0.215 0.000 0.923 133 F CB 1.808 40.936 39.000 0.213 0.000 1.301 133 F HN 0.442 nan 8.300 nan 0.000 0.449 134 S N 2.586 117.530 115.700 -1.259 0.000 2.583 134 S HA 0.383 4.853 4.470 -0.000 0.000 0.294 134 S C -0.387 173.596 174.600 -1.028 0.000 1.121 134 S CA -0.561 57.177 58.200 -0.771 0.000 0.910 134 S CB 0.416 63.441 63.200 -0.291 0.000 1.102 134 S HN 0.576 nan 8.310 nan 0.000 0.451 135 F N 2.288 121.991 119.950 -0.412 0.000 2.407 135 F HA 0.150 4.677 4.527 -0.000 0.000 0.299 135 F C 1.958 177.684 175.800 -0.123 0.000 1.097 135 F CA 0.737 58.621 58.000 -0.192 0.000 1.422 135 F CB 0.167 39.174 39.000 0.012 0.000 1.067 135 F HN 0.530 nan 8.300 nan 0.000 0.539 136 S N 1.042 116.774 115.700 0.054 0.000 2.429 136 S HA 0.011 4.481 4.470 -0.000 0.000 0.292 136 S C 1.252 175.851 174.600 -0.002 0.000 1.183 136 S CA -0.379 57.861 58.200 0.067 0.000 1.088 136 S CB 0.111 63.382 63.200 0.119 0.000 1.018 136 S HN 0.358 nan 8.310 nan 0.000 0.511 137 E N 3.448 123.663 120.200 0.026 0.000 2.160 137 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 137 E C 1.465 178.065 176.600 0.001 0.000 0.991 137 E CA 1.645 58.053 56.400 0.013 0.000 0.810 137 E CB 0.019 29.742 29.700 0.039 0.000 0.742 137 E HN 0.779 nan 8.360 nan 0.000 0.466 138 E N 0.478 120.691 120.200 0.021 0.000 2.058 138 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 138 E C 1.946 178.496 176.600 -0.082 0.000 0.997 138 E CA 1.210 57.610 56.400 -0.001 0.000 0.801 138 E CB -0.088 29.658 29.700 0.076 0.000 0.746 138 E HN 0.181 nan 8.360 nan 0.000 0.450 139 M N -0.016 119.514 119.600 -0.116 0.000 2.200 139 M HA -0.013 4.467 4.480 -0.000 0.000 0.265 139 M C 2.156 178.387 176.300 -0.115 0.000 1.066 139 M CA 1.330 56.531 55.300 -0.165 0.000 1.127 139 M CB -0.646 31.853 32.600 -0.167 0.000 1.379 139 M HN 0.017 nan 8.290 nan 0.000 0.420 140 R N 0.067 120.512 120.500 -0.093 0.000 2.075 140 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 140 R C 2.297 178.575 176.300 -0.036 0.000 1.126 140 R CA 1.300 57.359 56.100 -0.069 0.000 0.963 140 R CB -0.040 30.218 30.300 -0.070 0.000 0.858 140 R HN 0.520 nan 8.270 nan 0.000 0.435 141 Q N -1.187 118.594 119.800 -0.032 0.000 2.119 141 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 141 Q C 2.124 178.087 176.000 -0.062 0.000 0.972 141 Q CA 1.336 57.123 55.803 -0.026 0.000 0.847 141 Q CB -0.098 28.630 28.738 -0.018 0.000 0.903 141 Q HN 0.453 nan 8.270 nan 0.000 0.433 142 G N 1.266 110.016 108.800 -0.083 0.000 2.404 142 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 142 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 142 G C 1.697 176.517 174.900 -0.134 0.000 1.174 142 G CA 1.206 46.243 45.100 -0.106 0.000 0.780 142 G HN 0.358 nan 8.290 nan 0.000 0.537 143 L N 0.102 121.240 121.223 -0.141 0.000 2.093 143 L HA 0.115 4.455 4.340 -0.000 0.000 0.208 143 L C 2.763 179.505 176.870 -0.212 0.000 1.085 143 L CA 2.735 57.457 54.840 -0.197 0.000 0.755 143 L CB -1.475 40.480 42.059 -0.173 0.000 0.904 143 L HN 0.428 nan 8.230 nan 0.000 0.435 144 Q N -0.359 119.363 119.800 -0.130 0.000 2.124 144 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 144 Q C 2.508 178.418 176.000 -0.151 0.000 0.977 144 Q CA 2.158 57.896 55.803 -0.109 0.000 0.850 144 Q CB -0.338 28.382 28.738 -0.029 0.000 0.901 144 Q HN 0.752 nan 8.270 nan 0.000 0.429 145 S N -1.373 114.243 115.700 -0.141 0.000 2.414 145 S HA 0.069 4.539 4.470 -0.000 0.000 0.227 145 S C 1.688 176.194 174.600 -0.157 0.000 1.022 145 S CA 0.684 58.803 58.200 -0.135 0.000 0.958 145 S CB -0.094 63.042 63.200 -0.106 0.000 0.797 145 S HN 0.488 nan 8.310 nan 0.000 0.493 146 I N 0.792 121.246 120.570 -0.194 0.000 2.703 146 I HA 0.238 4.408 4.170 -0.000 0.000 0.259 146 I C 1.004 176.922 176.117 -0.331 0.000 1.151 146 I CA 0.611 61.776 61.300 -0.224 0.000 1.470 146 I CB 0.084 37.953 38.000 -0.219 0.000 1.112 146 I HN 0.332 nan 8.210 nan 0.000 0.437 147 A N 0.564 123.115 122.820 -0.450 0.000 3.370 147 A HA 0.460 4.780 4.320 -0.000 0.000 0.295 147 A C -2.065 175.251 177.584 -0.446 0.000 1.030 147 A CA -0.845 50.772 52.037 -0.700 0.000 0.883 147 A CB -0.195 17.801 19.000 -1.673 0.000 1.191 147 A HN -0.046 nan 8.150 nan 0.000 0.507 148 P HA -0.152 nan 4.420 nan 0.000 0.220 148 P C 0.998 178.280 177.300 -0.030 0.000 1.148 148 P CA 1.426 64.453 63.100 -0.121 0.000 0.803 148 P CB 0.358 31.994 31.700 -0.108 0.000 0.782 149 E N -0.882 119.311 120.200 -0.012 0.000 2.051 149 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 149 E C 0.533 177.313 176.600 0.299 0.000 0.991 149 E CA 0.603 57.083 56.400 0.133 0.000 0.799 149 E CB -1.137 28.666 29.700 0.171 0.000 0.748 149 E HN 0.135 nan 8.360 nan 0.000 0.449 150 F N 1.864 121.825 119.950 0.018 0.000 2.647 150 F HA -0.047 4.479 4.527 -0.000 0.000 0.363 150 F C 1.090 176.978 175.800 0.146 0.000 1.130 150 F CA 0.005 58.053 58.000 0.080 0.000 1.351 150 F CB -0.048 38.892 39.000 -0.100 0.000 1.026 150 F HN -0.125 nan 8.300 nan 0.000 0.607 151 R N 2.992 123.734 120.500 0.402 0.000 2.441 151 R HA 0.526 4.866 4.340 -0.000 0.000 0.284 151 R C 0.079 176.618 176.300 0.399 0.000 1.070 151 R CA -0.684 55.597 56.100 0.302 0.000 1.047 151 R CB 1.010 31.459 30.300 0.248 0.000 1.016 151 R HN 0.620 nan 8.270 nan 0.000 0.477 152 R N 2.106 122.761 120.500 0.260 0.000 2.740 152 R HA 0.452 4.792 4.340 -0.000 0.000 0.273 152 R C -1.218 175.147 176.300 0.109 0.000 0.998 152 R CA -1.076 55.196 56.100 0.286 0.000 0.900 152 R CB 1.388 31.856 30.300 0.280 0.000 1.223 152 R HN 0.574 nan 8.270 nan 0.000 0.466 153 M N 1.070 120.739 119.600 0.115 0.000 2.705 153 M HA 0.698 5.178 4.480 -0.000 0.000 0.311 153 M C -1.004 175.358 176.300 0.103 0.000 1.214 153 M CA -0.679 54.583 55.300 -0.063 0.000 0.920 153 M CB 1.959 34.351 32.600 -0.346 0.000 1.687 153 M HN 0.703 nan 8.290 nan 0.000 0.481 154 M N 1.707 121.277 119.600 -0.050 0.000 2.378 154 M HA 0.586 5.066 4.480 -0.000 0.000 0.289 154 M C -1.189 175.000 176.300 -0.185 0.000 1.136 154 M CA -0.259 55.029 55.300 -0.020 0.000 0.917 154 M CB 2.364 34.938 32.600 -0.044 0.000 1.669 154 M HN 1.016 nan 8.290 nan 0.000 0.461 155 T N 1.599 116.020 114.554 -0.222 0.000 2.897 155 T HA 0.347 4.697 4.350 -0.000 0.000 0.294 155 T C 0.890 175.516 174.700 -0.123 0.000 1.004 155 T CA -0.739 61.239 62.100 -0.204 0.000 1.106 155 T CB 0.756 69.511 68.868 -0.188 0.000 0.949 155 T HN 0.792 nan 8.240 nan 0.000 0.520 156 L N 1.558 122.728 121.223 -0.088 0.000 2.127 156 L HA -0.023 4.317 4.340 -0.000 0.000 0.211 156 L C 1.824 178.672 176.870 -0.037 0.000 1.089 156 L CA 1.861 56.668 54.840 -0.055 0.000 0.757 156 L CB -0.969 41.070 42.059 -0.034 0.000 0.899 156 L HN 0.721 nan 8.230 nan 0.000 0.434 157 D N -0.190 120.196 120.400 -0.024 0.000 2.149 157 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 157 D C 2.237 178.540 176.300 0.004 0.000 0.990 157 D CA 1.993 55.996 54.000 0.006 0.000 0.839 157 D CB -0.026 40.794 40.800 0.034 0.000 0.948 157 D HN 0.485 nan 8.370 nan 0.000 0.460 158 I N 0.460 121.013 120.570 -0.029 0.000 2.494 158 I HA -0.064 4.106 4.170 -0.000 0.000 0.250 158 I C 2.299 178.338 176.117 -0.130 0.000 1.112 158 I CA 0.568 61.830 61.300 -0.064 0.000 1.438 158 I CB -0.204 37.739 38.000 -0.096 0.000 1.111 158 I HN -0.123 nan 8.210 nan 0.000 0.431 159 A N 0.147 122.845 122.820 -0.203 0.000 2.172 159 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 159 A C 1.586 179.191 177.584 0.036 0.000 1.154 159 A CA 0.869 52.852 52.037 -0.091 0.000 0.701 159 A CB -0.122 18.835 19.000 -0.071 0.000 0.789 159 A HN 0.349 nan 8.150 nan 0.000 0.465 160 K N -1.992 118.415 120.400 0.012 0.000 3.553 160 K HA -0.189 4.131 4.320 -0.000 0.000 0.280 160 K C 0.298 176.910 176.600 0.020 0.000 1.061 160 K CA 1.656 57.958 56.287 0.024 0.000 1.101 160 K CB -2.153 30.372 32.500 0.042 0.000 1.421 160 K HN 0.847 nan 8.250 nan 0.000 0.440 161 S N -0.843 114.870 115.700 0.022 0.000 2.592 161 S HA 0.491 4.961 4.470 -0.000 0.000 0.275 161 S C -2.472 172.137 174.600 0.016 0.000 1.169 161 S CA -0.927 57.284 58.200 0.017 0.000 0.958 161 S CB 2.108 65.321 63.200 0.021 0.000 1.095 161 S HN -0.199 nan 8.310 nan 0.000 0.471 162 P HA -0.155 nan 4.420 nan 0.000 0.217 162 P C 1.485 178.792 177.300 0.010 0.000 1.148 162 P CA 1.758 64.859 63.100 0.000 0.000 0.834 162 P CB 0.005 31.702 31.700 -0.005 0.000 0.783 163 S N -1.799 113.910 115.700 0.014 0.000 2.595 163 S HA -0.032 4.438 4.470 -0.000 0.000 0.235 163 S C 1.416 176.030 174.600 0.025 0.000 0.974 163 S CA 0.746 58.956 58.200 0.016 0.000 0.942 163 S CB -1.146 62.062 63.200 0.014 0.000 0.766 163 S HN 0.136 nan 8.310 nan 0.000 0.536 164 L N 0.251 121.498 121.223 0.039 0.000 2.766 164 L HA 0.294 4.634 4.340 -0.000 0.000 0.242 164 L C 1.814 178.749 176.870 0.108 0.000 1.136 164 L CA -0.058 54.819 54.840 0.060 0.000 0.933 164 L CB 0.168 42.275 42.059 0.079 0.000 1.241 164 L HN 0.142 nan 8.230 nan 0.000 0.522 165 V N 0.604 120.564 119.914 0.076 0.000 2.407 165 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 165 V C 2.375 178.508 176.094 0.066 0.000 1.055 165 V CA 2.287 64.630 62.300 0.072 0.000 1.049 165 V CB -0.856 30.974 31.823 0.011 0.000 0.662 165 V HN 0.572 nan 8.190 nan 0.000 0.455 166 G N -0.902 107.923 108.800 0.043 0.000 2.524 166 G HA2 0.048 4.008 3.960 -0.000 0.000 0.210 166 G HA3 0.048 4.008 3.960 -0.000 0.000 0.210 166 G C 1.763 176.685 174.900 0.037 0.000 1.187 166 G CA 0.698 45.826 45.100 0.046 0.000 0.825 166 G HN 0.533 nan 8.290 nan 0.000 0.558 167 A N -0.156 122.679 122.820 0.025 0.000 1.958 167 A HA 0.045 4.365 4.320 -0.000 0.000 0.221 167 A C 2.366 179.929 177.584 -0.035 0.000 1.178 167 A CA 2.356 54.404 52.037 0.018 0.000 0.642 167 A CB -0.402 18.605 19.000 0.011 0.000 0.816 167 A HN 0.349 nan 8.150 nan 0.000 0.453 168 V N -2.417 117.406 119.914 -0.151 0.000 3.151 168 V HA 0.051 4.171 4.120 -0.000 0.000 0.241 168 V C 1.579 177.137 176.094 -0.895 0.000 1.173 168 V CA 0.694 62.761 62.300 -0.389 0.000 1.154 168 V CB -0.499 31.108 31.823 -0.361 0.000 0.898 168 V HN 0.658 nan 8.190 nan 0.000 0.473 169 H N -0.103 118.701 119.070 -0.444 0.000 2.529 169 H HA 0.196 4.752 4.556 -0.000 0.000 0.277 169 H C 0.364 175.429 175.328 -0.439 0.000 1.004 169 H CA 0.336 56.096 56.048 -0.479 0.000 1.167 169 H CB -0.157 29.508 29.762 -0.163 0.000 1.445 169 H HN 0.694 nan 8.280 nan 0.000 0.554 170 H N -0.707 118.402 119.070 0.064 0.000 2.655 170 H HA -0.103 4.453 4.556 -0.000 0.000 0.313 170 H C 0.176 175.546 175.328 0.071 0.000 1.141 170 H CA 0.190 56.266 56.048 0.047 0.000 1.138 170 H CB -1.529 28.245 29.762 0.020 0.000 1.446 170 H HN 0.480 nan 8.280 nan 0.000 0.415 171 A N 0.453 123.347 122.820 0.123 0.000 2.356 171 A HA 0.678 4.998 4.320 -0.000 0.000 0.323 171 A C 1.040 178.655 177.584 0.052 0.000 1.119 171 A CA -0.140 51.956 52.037 0.098 0.000 0.790 171 A CB 1.332 20.384 19.000 0.087 0.000 1.273 171 A HN 0.467 nan 8.150 nan 0.000 0.452 172 S N 0.188 115.904 115.700 0.027 0.000 2.511 172 S HA 0.333 4.803 4.470 -0.000 0.000 0.214 172 S C 0.234 174.795 174.600 -0.064 0.000 0.997 172 S CA 0.171 58.370 58.200 -0.002 0.000 0.908 172 S CB -0.312 62.899 63.200 0.018 0.000 0.803 172 S HN 0.518 nan 8.310 nan 0.000 0.504 173 I N 2.109 122.602 120.570 -0.129 0.000 2.406 173 I HA 0.512 4.682 4.170 -0.000 0.000 0.290 173 I C -0.899 175.092 176.117 -0.210 0.000 0.999 173 I CA -0.854 60.300 61.300 -0.244 0.000 1.124 173 I CB 2.041 39.713 38.000 -0.547 0.000 1.289 173 I HN 0.204 nan 8.210 nan 0.000 0.441 174 I N 6.214 126.680 120.570 -0.173 0.000 2.389 174 I HA 0.323 4.493 4.170 -0.000 0.000 0.288 174 I C -0.233 175.787 176.117 -0.161 0.000 0.999 174 I CA -0.286 60.926 61.300 -0.147 0.000 1.129 174 I CB 1.343 39.291 38.000 -0.087 0.000 1.288 174 I HN 0.692 nan 8.210 nan 0.000 0.444 175 E N 8.942 129.025 120.200 -0.195 0.000 2.167 175 E HA 0.446 4.796 4.350 -0.000 0.000 0.284 175 E C -1.054 175.494 176.600 -0.087 0.000 1.016 175 E CA -0.621 55.688 56.400 -0.151 0.000 0.817 175 E CB 1.091 30.669 29.700 -0.203 0.000 1.080 175 E HN 0.687 nan 8.360 nan 0.000 0.397 176 I N 0.629 121.181 120.570 -0.030 0.000 3.067 176 I HA 0.581 4.751 4.170 -0.000 0.000 0.312 176 I C -0.038 176.104 176.117 0.042 0.000 1.073 176 I CA -1.017 60.280 61.300 -0.005 0.000 1.016 176 I CB 1.984 39.979 38.000 -0.009 0.000 1.227 176 I HN 0.439 nan 8.210 nan 0.000 0.456 177 T N -1.062 113.520 114.554 0.046 0.000 2.934 177 T HA 0.470 4.820 4.350 -0.000 0.000 0.283 177 T C -2.102 172.626 174.700 0.046 0.000 1.005 177 T CA -1.795 60.352 62.100 0.077 0.000 1.041 177 T CB 1.461 70.376 68.868 0.078 0.000 1.042 177 T HN 0.442 nan 8.240 nan 0.000 0.505 178 P HA -0.116 nan 4.420 nan 0.000 0.216 178 P C 1.743 179.040 177.300 -0.005 0.000 1.153 178 P CA 1.731 64.826 63.100 -0.009 0.000 0.858 178 P CB -0.312 31.356 31.700 -0.054 0.000 0.789 179 A N -0.144 122.683 122.820 0.011 0.000 1.873 179 A HA -0.331 3.989 4.320 -0.000 0.000 0.218 179 A C 2.222 179.809 177.584 0.006 0.000 1.193 179 A CA 2.275 54.318 52.037 0.009 0.000 0.629 179 A CB -1.554 17.459 19.000 0.020 0.000 0.826 179 A HN 0.255 nan 8.150 nan 0.000 0.447 180 Q N -1.307 118.500 119.800 0.011 0.000 2.119 180 Q HA -0.088 4.251 4.340 -0.000 0.000 0.201 180 Q C 2.158 178.159 176.000 0.001 0.000 0.972 180 Q CA 1.386 57.192 55.803 0.006 0.000 0.847 180 Q CB -0.323 28.419 28.738 0.007 0.000 0.903 180 Q HN 0.809 nan 8.270 nan 0.000 0.433 181 M N 0.850 120.449 119.600 -0.000 0.000 2.202 181 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 181 M C 1.638 177.933 176.300 -0.008 0.000 1.063 181 M CA 1.566 56.863 55.300 -0.005 0.000 1.097 181 M CB 0.091 32.686 32.600 -0.008 0.000 1.382 181 M HN 0.072 nan 8.290 nan 0.000 0.413 182 R N -0.285 120.210 120.500 -0.009 0.000 2.119 182 R HA 0.078 4.418 4.340 -0.000 0.000 0.222 182 R C 0.802 177.098 176.300 -0.006 0.000 1.088 182 R CA 0.073 56.167 56.100 -0.010 0.000 0.984 182 R CB -0.345 29.948 30.300 -0.012 0.000 0.884 182 R HN 0.292 nan 8.270 nan 0.000 0.447 183 R N 1.898 122.396 120.500 -0.004 0.000 2.502 183 R HA -0.006 4.334 4.340 -0.000 0.000 0.292 183 R C -1.834 174.464 176.300 -0.003 0.000 0.998 183 R CA -0.964 55.135 56.100 -0.002 0.000 1.056 183 R CB 0.440 30.740 30.300 0.000 0.000 0.939 183 R HN -0.051 nan 8.270 nan 0.000 0.411 184 P HA -0.170 nan 4.420 nan 0.000 0.202 184 P C 1.005 178.303 177.300 -0.003 0.000 1.121 184 P CA 1.686 64.784 63.100 -0.003 0.000 0.939 184 P CB -0.123 31.576 31.700 -0.002 0.000 0.761 185 G N -0.725 108.074 108.800 -0.002 0.000 2.532 185 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.222 185 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.222 185 G C 1.463 176.362 174.900 -0.002 0.000 1.102 185 G CA 0.808 45.907 45.100 -0.001 0.000 0.742 185 G HN 0.229 nan 8.290 nan 0.000 0.577 186 I N 0.435 121.003 120.570 -0.003 0.000 2.039 186 I HA -0.225 3.945 4.170 -0.000 0.000 0.233 186 I C 2.688 178.801 176.117 -0.007 0.000 1.040 186 I CA 1.309 62.606 61.300 -0.004 0.000 1.308 186 I CB -0.437 37.560 38.000 -0.005 0.000 1.035 186 I HN 0.112 nan 8.210 nan 0.000 0.392 187 I N 0.456 121.021 120.570 -0.008 0.000 2.236 187 I HA -0.353 3.817 4.170 -0.000 0.000 0.249 187 I C 2.672 178.784 176.117 -0.009 0.000 1.102 187 I CA 1.640 62.934 61.300 -0.010 0.000 1.365 187 I CB -0.441 37.553 38.000 -0.010 0.000 1.051 187 I HN 0.421 nan 8.210 nan 0.000 0.420 188 E N 1.124 121.320 120.200 -0.007 0.000 2.072 188 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 188 E C 2.290 178.887 176.600 -0.005 0.000 0.985 188 E CA 1.212 57.609 56.400 -0.006 0.000 0.801 188 E CB -0.000 29.698 29.700 -0.004 0.000 0.750 188 E HN 0.483 nan 8.360 nan 0.000 0.452 189 A N 0.649 123.466 122.820 -0.004 0.000 1.902 189 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 189 A C 2.375 179.957 177.584 -0.004 0.000 1.181 189 A CA 1.841 53.876 52.037 -0.002 0.000 0.623 189 A CB -0.588 18.411 19.000 -0.001 0.000 0.818 189 A HN 0.287 nan 8.150 nan 0.000 0.443 190 S N -0.542 115.154 115.700 -0.007 0.000 2.382 190 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 190 S C 2.115 176.709 174.600 -0.010 0.000 1.027 190 S CA 1.139 59.332 58.200 -0.011 0.000 0.991 190 S CB -0.264 62.926 63.200 -0.018 0.000 0.823 190 S HN 0.484 nan 8.310 nan 0.000 0.469 191 R N 1.551 122.046 120.500 -0.009 0.000 2.090 191 R HA 0.093 4.433 4.340 -0.000 0.000 0.228 191 R C 2.191 178.489 176.300 -0.004 0.000 1.110 191 R CA 0.886 56.981 56.100 -0.008 0.000 0.973 191 R CB -0.598 29.697 30.300 -0.008 0.000 0.869 191 R HN 0.425 nan 8.270 nan 0.000 0.440 192 K N 0.625 121.024 120.400 -0.002 0.000 2.283 192 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 192 K C 1.229 177.831 176.600 0.003 0.000 1.048 192 K CA 1.270 57.558 56.287 0.001 0.000 0.948 192 K CB 0.090 32.590 32.500 0.001 0.000 0.742 192 K HN 0.086 nan 8.250 nan 0.000 0.458 193 A N 0.310 123.131 122.820 0.002 0.000 2.337 193 A HA 0.254 4.574 4.320 -0.000 0.000 0.227 193 A C 1.026 178.612 177.584 0.005 0.000 1.259 193 A CA 0.456 52.496 52.037 0.005 0.000 0.870 193 A CB -0.299 18.704 19.000 0.005 0.000 0.927 193 A HN 0.455 nan 8.150 nan 0.000 0.497 194 G N -0.283 108.518 108.800 0.002 0.000 2.283 194 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.280 194 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.280 194 G C 0.068 174.968 174.900 -0.000 0.000 1.029 194 G CA 0.713 45.815 45.100 0.003 0.000 0.840 194 G HN 0.505 nan 8.290 nan 0.000 0.505 195 L N -0.581 120.638 121.223 -0.008 0.000 2.379 195 L HA 0.503 4.842 4.340 -0.000 0.000 0.269 195 L C 0.864 177.721 176.870 -0.023 0.000 1.084 195 L CA -0.832 53.997 54.840 -0.018 0.000 0.802 195 L CB 0.877 42.920 42.059 -0.026 0.000 1.175 195 L HN 0.183 nan 8.230 nan 0.000 0.448 196 E N 1.876 122.057 120.200 -0.032 0.000 2.319 196 E HA 0.490 4.840 4.350 -0.000 0.000 0.268 196 E C -0.920 175.663 176.600 -0.028 0.000 1.050 196 E CA -0.450 55.944 56.400 -0.010 0.000 0.878 196 E CB 1.880 31.602 29.700 0.036 0.000 1.066 196 E HN 0.359 nan 8.360 nan 0.000 0.406 197 I N 2.468 123.037 120.570 -0.002 0.000 2.509 197 I HA 0.383 4.553 4.170 -0.000 0.000 0.293 197 I C -0.383 175.755 176.117 0.036 0.000 1.020 197 I CA -0.616 60.676 61.300 -0.014 0.000 1.088 197 I CB 1.568 39.554 38.000 -0.023 0.000 1.267 197 I HN 0.371 nan 8.210 nan 0.000 0.430 198 M N 6.477 126.070 119.600 -0.010 0.000 2.393 198 M HA 0.622 5.101 4.480 -0.000 0.000 0.299 198 M C -1.957 174.350 176.300 0.012 0.000 1.103 198 M CA -0.587 54.725 55.300 0.019 0.000 0.910 198 M CB 2.272 34.811 32.600 -0.102 0.000 1.659 198 M HN 0.315 nan 8.290 nan 0.000 0.445 199 V N 4.259 124.197 119.914 0.039 0.000 2.555 199 V HA 0.404 4.524 4.120 -0.000 0.000 0.302 199 V C -1.365 174.794 176.094 0.107 0.000 1.038 199 V CA -0.629 61.705 62.300 0.058 0.000 0.887 199 V CB 1.755 33.593 31.823 0.027 0.000 0.991 199 V HN 0.787 nan 8.190 nan 0.000 0.434 200 Y N 4.227 124.553 120.300 0.044 0.000 2.330 200 Y HA 0.502 5.052 4.550 -0.000 0.000 0.336 200 Y C -0.190 175.791 175.900 0.135 0.000 1.036 200 Y CA 0.005 58.147 58.100 0.070 0.000 1.125 200 Y CB 1.250 39.737 38.460 0.045 0.000 1.194 200 Y HN 0.680 nan 8.280 nan 0.000 0.469 201 Y N 2.902 122.846 120.300 -0.593 0.000 3.312 201 Y HA 0.314 4.864 4.550 -0.000 0.000 0.180 201 Y C 1.715 177.325 175.900 -0.484 0.000 0.891 201 Y CA 0.645 58.520 58.100 -0.375 0.000 1.762 201 Y CB 0.263 38.580 38.460 -0.238 0.000 1.441 201 Y HN 0.657 nan 8.280 nan 0.000 0.362 202 G N 1.107 109.469 108.800 -0.729 0.000 2.175 202 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.265 202 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.265 202 G C 0.642 175.088 174.900 -0.757 0.000 0.979 202 G CA 0.682 45.394 45.100 -0.646 0.000 0.663 202 G HN 0.933 nan 8.290 nan 0.000 0.533 203 G N -0.569 107.211 108.800 -1.700 0.000 2.535 203 G HA2 0.547 4.507 3.960 -0.000 0.000 0.303 203 G HA3 0.547 4.507 3.960 -0.000 0.000 0.303 203 G C 0.521 175.066 174.900 -0.591 0.000 1.237 203 G CA 0.475 44.796 45.100 -1.300 0.000 0.986 203 G HN 0.448 nan 8.290 nan 0.000 0.494 204 D N -1.325 119.013 120.400 -0.103 0.000 2.469 204 D HA -0.018 4.622 4.640 -0.000 0.000 0.213 204 D C -0.063 176.362 176.300 0.208 0.000 1.135 204 D CA -0.239 53.844 54.000 0.139 0.000 0.834 204 D CB 0.315 41.180 40.800 0.108 0.000 1.009 204 D HN 0.263 nan 8.370 nan 0.000 0.507 205 D N 1.738 122.274 120.400 0.227 0.000 2.441 205 D HA -0.023 4.617 4.640 -0.000 0.000 0.243 205 D C 1.148 177.526 176.300 0.129 0.000 1.257 205 D CA -0.172 53.922 54.000 0.156 0.000 1.027 205 D CB 0.505 41.383 40.800 0.131 0.000 1.084 205 D HN 0.051 nan 8.370 nan 0.000 0.514 206 M N 3.006 122.724 119.600 0.196 0.000 2.521 206 M HA -0.232 4.247 4.480 -0.000 0.000 0.260 206 M C 1.679 178.058 176.300 0.132 0.000 1.068 206 M CA 1.231 56.686 55.300 0.258 0.000 1.060 206 M CB 0.226 32.944 32.600 0.196 0.000 1.398 206 M HN 0.475 nan 8.290 nan 0.000 0.473 207 A N -0.738 122.113 122.820 0.052 0.000 1.855 207 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 207 A C 1.978 179.540 177.584 -0.035 0.000 1.191 207 A CA 1.696 53.737 52.037 0.008 0.000 0.613 207 A CB -0.940 18.057 19.000 -0.005 0.000 0.829 207 A HN 0.344 nan 8.150 nan 0.000 0.442 208 V N 0.049 119.886 119.914 -0.128 0.000 2.287 208 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 208 V C 2.469 178.434 176.094 -0.215 0.000 1.053 208 V CA 2.257 64.383 62.300 -0.289 0.000 1.027 208 V CB -1.235 30.191 31.823 -0.663 0.000 0.646 208 V HN 0.633 nan 8.190 nan 0.000 0.447 209 H N 0.770 119.786 119.070 -0.089 0.000 2.325 209 H HA -0.250 4.306 4.556 -0.000 0.000 0.293 209 H C 2.546 177.937 175.328 0.104 0.000 1.106 209 H CA 2.836 58.964 56.048 0.133 0.000 1.247 209 H CB -0.376 29.516 29.762 0.217 0.000 1.359 209 H HN 0.497 nan 8.280 nan 0.000 0.488 210 R N 1.446 122.019 120.500 0.122 0.000 2.115 210 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 210 R C 2.185 178.500 176.300 0.026 0.000 1.111 210 R CA 1.561 57.671 56.100 0.016 0.000 0.976 210 R CB -0.884 29.407 30.300 -0.016 0.000 0.870 210 R HN 0.587 nan 8.270 nan 0.000 0.445 211 E N 0.071 120.276 120.200 0.008 0.000 2.110 211 E HA -0.096 4.253 4.350 -0.000 0.000 0.193 211 E C 1.954 178.563 176.600 0.015 0.000 0.988 211 E CA 1.335 57.728 56.400 -0.012 0.000 0.804 211 E CB -0.128 29.539 29.700 -0.055 0.000 0.745 211 E HN 0.666 nan 8.360 nan 0.000 0.458 212 I N 0.527 121.128 120.570 0.052 0.000 2.333 212 I HA -0.162 4.008 4.170 -0.000 0.000 0.246 212 I C 2.514 178.737 176.117 0.178 0.000 1.106 212 I CA 0.830 62.187 61.300 0.094 0.000 1.411 212 I CB -0.257 37.809 38.000 0.110 0.000 1.082 212 I HN 0.091 nan 8.210 nan 0.000 0.420 213 A N 0.043 123.039 122.820 0.293 0.000 2.067 213 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 213 A C 2.130 179.770 177.584 0.093 0.000 1.158 213 A CA 1.800 53.996 52.037 0.265 0.000 0.661 213 A CB -0.739 18.278 19.000 0.029 0.000 0.801 213 A HN 0.379 nan 8.150 nan 0.000 0.452 214 T N -0.126 114.458 114.554 0.050 0.000 3.107 214 T HA 0.200 4.550 4.350 -0.000 0.000 0.249 214 T C 0.654 175.364 174.700 0.016 0.000 1.096 214 T CA 0.318 62.428 62.100 0.017 0.000 1.012 214 T CB -0.004 68.864 68.868 -0.000 0.000 0.977 214 T HN 0.272 nan 8.240 nan 0.000 0.527 215 S N 1.574 117.291 115.700 0.028 0.000 2.687 215 S HA 0.242 4.712 4.470 -0.000 0.000 0.283 215 S C 0.177 174.782 174.600 0.008 0.000 1.170 215 S CA -0.686 57.522 58.200 0.013 0.000 1.008 215 S CB 1.100 64.306 63.200 0.011 0.000 1.026 215 S HN 0.207 nan 8.310 nan 0.000 0.541 216 D N 2.081 122.479 120.400 -0.003 0.000 2.767 216 D HA 0.202 4.842 4.640 -0.000 0.000 0.231 216 D C -0.872 175.416 176.300 -0.019 0.000 1.105 216 D CA 0.137 54.130 54.000 -0.012 0.000 1.024 216 D CB -0.670 40.122 40.800 -0.013 0.000 1.123 216 D HN 0.060 nan 8.370 nan 0.000 0.470 217 V N 1.684 121.586 119.914 -0.019 0.000 2.628 217 V HA 0.239 4.359 4.120 -0.000 0.000 0.306 217 V C 0.716 176.762 176.094 -0.081 0.000 1.045 217 V CA -0.719 61.562 62.300 -0.032 0.000 0.905 217 V CB 2.213 34.032 31.823 -0.007 0.000 0.997 217 V HN 0.136 nan 8.190 nan 0.000 0.436 218 D N 1.425 121.736 120.400 -0.148 0.000 2.388 218 D HA 0.138 4.778 4.640 -0.000 0.000 0.208 218 D C -0.409 175.508 176.300 -0.639 0.000 1.035 218 D CA 1.081 54.849 54.000 -0.387 0.000 0.875 218 D CB 0.613 41.123 40.800 -0.482 0.000 0.984 218 D HN 0.542 nan 8.370 nan 0.000 0.508 219 Y N -0.380 119.848 120.300 -0.121 0.000 2.581 219 Y HA 0.521 5.071 4.550 -0.000 0.000 0.345 219 Y C -0.711 175.097 175.900 -0.153 0.000 1.036 219 Y CA -1.077 56.933 58.100 -0.151 0.000 1.042 219 Y CB 2.709 41.044 38.460 -0.209 0.000 1.289 219 Y HN -0.311 nan 8.280 nan 0.000 0.471 220 I N 1.977 122.534 120.570 -0.022 0.000 2.512 220 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 220 I C -1.286 174.806 176.117 -0.041 0.000 1.069 220 I CA -0.435 60.788 61.300 -0.127 0.000 1.056 220 I CB 1.061 38.776 38.000 -0.475 0.000 1.229 220 I HN 0.748 nan 8.210 nan 0.000 0.429 221 N N 7.866 126.584 118.700 0.030 0.000 2.482 221 N HA 0.423 5.163 4.740 -0.000 0.000 0.242 221 N C -1.104 174.314 175.510 -0.153 0.000 1.100 221 N CA -0.451 52.662 53.050 0.106 0.000 0.946 221 N CB 0.570 39.293 38.487 0.394 0.000 1.227 221 N HN 0.464 nan 8.380 nan 0.000 0.508 222 L N 1.482 122.677 121.223 -0.046 0.000 2.365 222 L HA 0.406 4.746 4.340 -0.000 0.000 0.267 222 L C 0.776 177.628 176.870 -0.030 0.000 1.033 222 L CA -0.760 54.040 54.840 -0.066 0.000 0.802 222 L CB 1.229 43.313 42.059 0.043 0.000 1.267 222 L HN 0.401 nan 8.230 nan 0.000 0.457 223 D N -0.173 120.195 120.400 -0.054 0.000 2.479 223 D HA 0.105 4.745 4.640 -0.000 0.000 0.216 223 D C 0.431 176.785 176.300 0.091 0.000 1.110 223 D CA 0.368 54.372 54.000 0.006 0.000 0.841 223 D CB 0.781 41.525 40.800 -0.093 0.000 1.040 223 D HN 0.513 nan 8.370 nan 0.000 0.505 224 R N 1.273 121.846 120.500 0.120 0.000 2.607 224 R HA 0.436 4.776 4.340 -0.000 0.000 0.278 224 R C -2.443 173.936 176.300 0.133 0.000 1.637 224 R CA -1.118 55.086 56.100 0.172 0.000 1.325 224 R CB 0.486 30.915 30.300 0.215 0.000 1.211 224 R HN -0.098 nan 8.270 nan 0.000 0.565 225 P HA -0.187 nan 4.420 nan 0.000 0.216 225 P C 1.093 178.433 177.300 0.066 0.000 1.153 225 P CA 1.399 64.556 63.100 0.096 0.000 0.848 225 P CB 0.361 32.114 31.700 0.087 0.000 0.787 226 D N 0.400 120.820 120.400 0.034 0.000 2.154 226 D HA -0.213 4.427 4.640 -0.000 0.000 0.190 226 D C 1.779 178.073 176.300 -0.010 0.000 1.003 226 D CA 1.531 55.523 54.000 -0.013 0.000 0.849 226 D CB -1.033 39.725 40.800 -0.069 0.000 0.942 226 D HN 0.177 nan 8.370 nan 0.000 0.446 227 L N -0.749 120.475 121.223 0.002 0.000 1.948 227 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 227 L C 2.883 179.642 176.870 -0.185 0.000 1.074 227 L CA 1.428 56.236 54.840 -0.055 0.000 0.753 227 L CB -0.940 41.128 42.059 0.015 0.000 0.888 227 L HN -0.043 nan 8.230 nan 0.000 0.432 228 F N 0.950 120.579 119.950 -0.536 0.000 2.184 228 F HA -0.317 4.210 4.527 -0.000 0.000 0.301 228 F C 2.406 178.105 175.800 -0.168 0.000 1.076 228 F CA 1.295 59.025 58.000 -0.450 0.000 1.295 228 F CB -0.213 38.575 39.000 -0.353 0.000 1.026 228 F HN 0.068 nan 8.300 nan 0.000 0.494 229 A N 0.250 123.092 122.820 0.037 0.000 1.883 229 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 229 A C 2.409 179.936 177.584 -0.096 0.000 1.186 229 A CA 1.986 54.031 52.037 0.014 0.000 0.624 229 A CB -1.572 17.451 19.000 0.039 0.000 0.822 229 A HN 0.493 nan 8.150 nan 0.000 0.444 230 A N -0.847 121.912 122.820 -0.102 0.000 1.969 230 A HA 0.079 4.398 4.320 -0.000 0.000 0.218 230 A C 2.108 179.603 177.584 -0.148 0.000 1.169 230 A CA 1.527 53.505 52.037 -0.098 0.000 0.635 230 A CB -0.735 18.226 19.000 -0.065 0.000 0.810 230 A HN 0.402 nan 8.150 nan 0.000 0.445 231 V N -0.302 119.471 119.914 -0.234 0.000 2.759 231 V HA -0.181 3.939 4.120 -0.000 0.000 0.256 231 V C 2.510 178.402 176.094 -0.337 0.000 1.080 231 V CA 2.077 64.210 62.300 -0.278 0.000 1.101 231 V CB -0.790 30.815 31.823 -0.364 0.000 0.698 231 V HN 0.626 nan 8.190 nan 0.000 0.477 232 R N -0.213 120.062 120.500 -0.376 0.000 2.080 232 R HA 0.006 4.346 4.340 -0.000 0.000 0.222 232 R C 1.566 177.780 176.300 -0.143 0.000 1.107 232 R CA 0.676 56.604 56.100 -0.286 0.000 0.980 232 R CB 0.023 30.194 30.300 -0.215 0.000 0.879 232 R HN 0.478 nan 8.270 nan 0.000 0.439 233 S N 0.000 115.633 115.700 -0.111 0.000 2.498 233 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 233 S CA 0.000 58.158 58.200 -0.069 0.000 1.107 233 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517