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 3d5u_1_A DATA FIRST_RESID 23 DATA SEQUENCE LKEIPDVLVD PRTMKRYMRG RFLGKGGFAK CYEITDMDTK EVFAGKVVPK DATA SEQUENCE SMLLKPHQKE KMSTEIAIHK SLDNPHVVGF HGFFEDDDFV YVVLEICRRR DATA SEQUENCE SLLELHKRRK AVTEPEARYF MRQTIQGVQY LHNNRVIHRD LKLGNLFLND DATA SEQUENCE DMDVKIGDFG LATKIEFDGE RKKTLCGTPN YIAPEVLCKK GHSFEVDIWS DATA SEQUENCE LGCILYTLLV GKPPFETSCL KETYIRIKKN EYSVPRHINP VASALIRRML DATA SEQUENCE HADPTLRPSV AELLTDEFFT SGYAPMRLPT SCLTVPPR 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.913 176.870 0.072 0.000 1.165 23 L CA 0.000 54.875 54.840 0.058 0.000 0.813 23 L CB 0.000 42.105 42.059 0.077 0.000 0.961 24 K N 1.432 121.910 120.400 0.129 0.000 2.613 24 K HA 0.347 4.667 4.320 -0.000 0.000 0.248 24 K C -1.450 175.338 176.600 0.313 0.000 0.959 24 K CA -0.660 55.738 56.287 0.185 0.000 0.855 24 K CB 2.109 34.673 32.500 0.106 0.000 1.143 24 K HN 0.060 nan 8.250 nan 0.000 0.437 25 E N 2.868 123.191 120.200 0.205 0.000 2.376 25 E HA 0.082 4.432 4.350 -0.000 0.000 0.266 25 E C 0.148 176.836 176.600 0.147 0.000 1.009 25 E CA -0.029 56.456 56.400 0.141 0.000 0.902 25 E CB 0.725 30.470 29.700 0.075 0.000 0.972 25 E HN 0.463 nan 8.360 nan 0.000 0.439 26 I N 5.398 125.941 120.570 -0.046 0.000 2.517 26 I HA 0.024 4.194 4.170 -0.000 0.000 0.285 26 I C -1.851 174.204 176.117 -0.103 0.000 1.106 26 I CA -1.636 59.516 61.300 -0.247 0.000 1.402 26 I CB -0.071 37.640 38.000 -0.481 0.000 1.399 26 I HN 0.112 nan 8.210 nan 0.000 0.535 27 P HA -0.063 nan 4.420 nan 0.000 0.264 27 P C -0.161 177.095 177.300 -0.072 0.000 1.173 27 P CA 0.270 63.369 63.100 -0.003 0.000 0.761 27 P CB 0.537 32.257 31.700 0.033 0.000 0.794 28 D N 0.589 120.957 120.400 -0.053 0.000 2.224 28 D HA -0.036 4.604 4.640 -0.000 0.000 0.205 28 D C 0.216 176.485 176.300 -0.053 0.000 0.965 28 D CA 1.187 55.150 54.000 -0.062 0.000 0.852 28 D CB 0.082 40.859 40.800 -0.038 0.000 0.947 28 D HN 0.076 nan 8.370 nan 0.000 0.494 29 V N 1.624 121.510 119.914 -0.047 0.000 2.409 29 V HA 0.298 4.417 4.120 -0.000 0.000 0.291 29 V C -0.292 175.762 176.094 -0.066 0.000 1.020 29 V CA -0.727 61.545 62.300 -0.045 0.000 0.848 29 V CB 1.857 33.653 31.823 -0.045 0.000 0.990 29 V HN -0.023 nan 8.190 nan 0.000 0.430 30 L N 6.475 127.664 121.223 -0.057 0.000 2.255 30 L HA 0.687 5.027 4.340 -0.000 0.000 0.289 30 L C -0.178 176.659 176.870 -0.054 0.000 1.046 30 L CA -0.598 54.177 54.840 -0.108 0.000 0.816 30 L CB 1.300 43.268 42.059 -0.151 0.000 1.197 30 L HN 0.586 nan 8.230 nan 0.000 0.427 31 V N -0.406 119.412 119.914 -0.159 0.000 2.864 31 V HA 0.765 4.885 4.120 -0.000 0.000 0.314 31 V C -1.014 174.789 176.094 -0.485 0.000 1.073 31 V CA -0.695 61.430 62.300 -0.291 0.000 0.956 31 V CB 2.279 33.993 31.823 -0.182 0.000 1.023 31 V HN 0.737 nan 8.190 nan 0.000 0.435 32 D N 1.306 121.334 120.400 -0.620 0.000 2.738 32 D HA 0.514 5.154 4.640 -0.000 0.000 0.237 32 D C -2.589 173.547 176.300 -0.273 0.000 1.123 32 D CA -2.026 51.645 54.000 -0.547 0.000 0.856 32 D CB 2.166 42.375 40.800 -0.985 0.000 1.552 32 D HN 0.259 nan 8.370 nan 0.000 0.480 33 P HA -0.108 nan 4.420 nan 0.000 0.218 33 P C 1.381 178.624 177.300 -0.095 0.000 1.148 33 P CA 1.062 64.105 63.100 -0.095 0.000 0.822 33 P CB 0.470 32.140 31.700 -0.050 0.000 0.784 34 R N -0.186 120.252 120.500 -0.104 0.000 2.104 34 R HA -0.091 4.249 4.340 -0.000 0.000 0.219 34 R C 2.255 178.504 176.300 -0.084 0.000 1.150 34 R CA 2.543 58.597 56.100 -0.077 0.000 0.900 34 R CB -1.232 29.031 30.300 -0.062 0.000 0.804 34 R HN 0.178 nan 8.270 nan 0.000 0.448 35 T N -0.986 113.507 114.554 -0.101 0.000 2.962 35 T HA -0.061 4.289 4.350 -0.000 0.000 0.270 35 T C 1.309 175.932 174.700 -0.127 0.000 1.088 35 T CA 1.152 63.198 62.100 -0.089 0.000 1.127 35 T CB -0.028 68.804 68.868 -0.060 0.000 0.883 35 T HN 0.424 nan 8.240 nan 0.000 0.493 36 M N 0.059 119.556 119.600 -0.172 0.000 2.682 36 M HA -0.152 4.328 4.480 -0.000 0.000 0.196 36 M C -0.391 175.780 176.300 -0.215 0.000 0.542 36 M CA 0.823 56.016 55.300 -0.178 0.000 0.593 36 M CB -1.880 30.647 32.600 -0.121 0.000 2.183 36 M HN 0.514 nan 8.290 nan 0.000 0.663 37 K N 0.668 120.894 120.400 -0.290 0.000 2.144 37 K HA 0.479 4.799 4.320 -0.000 0.000 0.270 37 K C 0.412 176.697 176.600 -0.526 0.000 1.005 37 K CA -0.511 55.526 56.287 -0.417 0.000 0.932 37 K CB 1.139 33.315 32.500 -0.539 0.000 1.021 37 K HN 0.241 nan 8.250 nan 0.000 0.462 38 R N 2.665 122.872 120.500 -0.488 0.000 2.229 38 R HA 0.216 4.556 4.340 -0.000 0.000 0.332 38 R C -0.992 175.052 176.300 -0.428 0.000 0.989 38 R CA -0.534 55.348 56.100 -0.364 0.000 0.842 38 R CB 0.627 30.803 30.300 -0.207 0.000 1.119 38 R HN 0.524 nan 8.270 nan 0.000 0.456 39 Y N 2.529 122.778 120.300 -0.085 0.000 2.342 39 Y HA 0.245 4.795 4.550 -0.000 0.000 0.338 39 Y C 0.693 176.566 175.900 -0.044 0.000 0.965 39 Y CA -0.618 57.459 58.100 -0.038 0.000 1.159 39 Y CB 1.475 39.933 38.460 -0.003 0.000 1.157 39 Y HN 0.338 nan 8.280 nan 0.000 0.486 40 M N 5.421 125.087 119.600 0.109 0.000 2.194 40 M HA 0.207 4.686 4.480 -0.000 0.000 0.347 40 M C 0.006 176.342 176.300 0.060 0.000 1.439 40 M CA -0.147 55.184 55.300 0.052 0.000 1.131 40 M CB 0.277 32.898 32.600 0.035 0.000 1.733 40 M HN 0.709 nan 8.290 nan 0.000 0.467 41 R N 3.532 124.035 120.500 0.004 0.000 2.442 41 R HA 0.383 4.723 4.340 -0.000 0.000 0.291 41 R C 0.035 176.335 176.300 -0.001 0.000 1.069 41 R CA 0.256 56.337 56.100 -0.032 0.000 1.022 41 R CB 0.601 30.799 30.300 -0.169 0.000 0.976 41 R HN 0.938 nan 8.270 nan 0.000 0.443 42 G N 3.191 112.035 108.800 0.073 0.000 3.234 42 G HA2 0.229 4.189 3.960 -0.000 0.000 0.159 42 G HA3 0.229 4.189 3.960 -0.000 0.000 0.159 42 G C -0.995 174.035 174.900 0.217 0.000 1.175 42 G CA -0.932 44.234 45.100 0.110 0.000 0.900 42 G HN 0.711 nan 8.290 nan 0.000 0.621 43 R N -0.961 119.654 120.500 0.191 0.000 2.590 43 R HA 0.327 4.667 4.340 -0.000 0.000 0.274 43 R C -0.536 175.935 176.300 0.284 0.000 1.061 43 R CA -0.517 55.719 56.100 0.227 0.000 1.081 43 R CB 0.519 30.901 30.300 0.136 0.000 0.984 43 R HN 0.247 nan 8.270 nan 0.000 0.448 44 F N 3.154 123.175 119.950 0.118 0.000 2.572 44 F HA 0.062 4.589 4.527 -0.000 0.000 0.370 44 F C 0.435 176.162 175.800 -0.121 0.000 1.103 44 F CA 0.058 57.977 58.000 -0.135 0.000 1.286 44 F CB 0.655 39.589 39.000 -0.111 0.000 1.105 44 F HN 0.504 nan 8.300 nan 0.000 0.583 45 L N 4.183 124.888 121.223 -0.862 0.000 2.685 45 L HA 0.494 4.834 4.340 -0.000 0.000 0.235 45 L C 0.783 177.225 176.870 -0.714 0.000 1.070 45 L CA 0.389 54.891 54.840 -0.564 0.000 0.888 45 L CB 0.157 42.002 42.059 -0.356 0.000 1.203 45 L HN 0.875 nan 8.230 nan 0.000 0.499 46 G N 0.659 108.646 108.800 -1.355 0.000 2.361 46 G HA2 0.143 4.103 3.960 -0.000 0.000 0.305 46 G HA3 0.143 4.103 3.960 -0.000 0.000 0.305 46 G C -1.884 172.689 174.900 -0.545 0.000 1.367 46 G CA -0.761 43.867 45.100 -0.787 0.000 0.951 46 G HN 0.035 nan 8.290 nan 0.000 0.615 47 K N -1.220 119.109 120.400 -0.119 0.000 2.340 47 K HA 0.851 5.171 4.320 -0.000 0.000 0.244 47 K C -0.150 176.460 176.600 0.016 0.000 0.973 47 K CA -0.708 55.580 56.287 0.001 0.000 0.828 47 K CB 2.701 35.286 32.500 0.142 0.000 1.226 47 K HN 1.543 nan 8.250 nan 0.000 0.437 48 G N 0.214 109.031 108.800 0.028 0.000 2.824 48 G HA2 0.496 4.456 3.960 -0.000 0.000 0.288 48 G HA3 0.496 4.456 3.960 -0.000 0.000 0.288 48 G C 0.426 175.352 174.900 0.042 0.000 1.554 48 G CA -0.144 44.980 45.100 0.040 0.000 1.107 48 G HN 1.003 nan 8.290 nan 0.000 0.566 49 G N 0.725 109.550 108.800 0.042 0.000 5.452 49 G HA2 0.025 3.985 3.960 -0.000 0.000 0.310 49 G HA3 0.025 3.985 3.960 -0.000 0.000 0.310 49 G C 1.211 176.138 174.900 0.044 0.000 1.392 49 G CA 1.785 46.908 45.100 0.039 0.000 0.942 49 G HN 2.014 nan 8.290 nan 0.000 0.776 50 F N 0.760 120.737 119.950 0.046 0.000 2.925 50 F HA 0.846 5.372 4.527 -0.000 0.000 0.355 50 F C 1.271 177.111 175.800 0.067 0.000 1.073 50 F CA 1.159 59.192 58.000 0.055 0.000 1.127 50 F CB -0.023 nan 39.000 nan 0.000 1.123 50 F HN 1.605 nan 8.300 nan 0.000 0.551 51 A N 1.246 124.099 122.820 0.055 0.000 2.301 51 A HA 0.650 4.970 4.320 -0.000 0.000 0.312 51 A C -0.175 177.438 177.584 0.049 0.000 1.182 51 A CA -0.522 51.547 52.037 0.053 0.000 0.826 51 A CB 0.402 19.419 19.000 0.028 0.000 1.134 51 A HN 0.465 nan 8.150 nan 0.000 0.501 52 K N 0.832 121.274 120.400 0.071 0.000 2.182 52 K HA 0.533 4.853 4.320 -0.000 0.000 0.262 52 K C -1.324 175.231 176.600 -0.075 0.000 0.957 52 K CA -0.390 55.925 56.287 0.046 0.000 0.842 52 K CB 1.727 34.357 32.500 0.217 0.000 1.099 52 K HN 0.674 nan 8.250 nan 0.000 0.438 53 C N 2.673 121.756 119.300 -0.362 0.000 2.351 53 C HA 0.523 4.983 4.460 -0.000 0.000 0.326 53 C C -0.929 173.709 174.990 -0.587 0.000 1.272 53 C CA -0.889 57.919 59.018 -0.350 0.000 1.650 53 C CB -0.560 26.993 27.740 -0.311 0.000 2.257 53 C HN 0.698 nan 8.230 nan 0.000 0.505 54 Y N 0.291 120.535 120.300 -0.093 0.000 2.512 54 Y HA 0.378 4.928 4.550 -0.000 0.000 0.348 54 Y C 0.240 176.117 175.900 -0.038 0.000 0.990 54 Y CA -0.711 57.365 58.100 -0.040 0.000 1.033 54 Y CB 1.059 39.536 38.460 0.029 0.000 1.259 54 Y HN 0.638 nan 8.280 nan 0.000 0.461 55 E N 4.604 124.886 120.200 0.136 0.000 2.029 55 E HA 0.246 4.596 4.350 -0.000 0.000 0.276 55 E C -0.914 175.753 176.600 0.112 0.000 1.163 55 E CA -0.255 56.194 56.400 0.083 0.000 0.909 55 E CB 0.021 29.753 29.700 0.054 0.000 1.046 55 E HN 0.574 nan 8.360 nan 0.000 0.406 56 I N 1.448 122.086 120.570 0.113 0.000 2.428 56 I HA 0.470 4.640 4.170 -0.000 0.000 0.296 56 I C -0.519 175.719 176.117 0.203 0.000 0.985 56 I CA -0.637 60.746 61.300 0.139 0.000 1.260 56 I CB 2.009 40.068 38.000 0.099 0.000 1.389 56 I HN 0.093 nan 8.210 nan 0.000 0.484 57 T N 3.438 118.117 114.554 0.209 0.000 2.841 57 T HA 0.213 4.563 4.350 -0.000 0.000 0.283 57 T C -0.584 174.266 174.700 0.250 0.000 1.000 57 T CA -0.410 61.817 62.100 0.212 0.000 0.977 57 T CB 1.350 70.281 68.868 0.105 0.000 0.979 57 T HN 0.642 nan 8.240 nan 0.000 0.446 58 D N 2.726 123.291 120.400 0.275 0.000 2.358 58 D HA 0.083 4.723 4.640 -0.000 0.000 0.258 58 D C 1.000 177.293 176.300 -0.012 0.000 1.223 58 D CA -0.015 54.027 54.000 0.071 0.000 0.886 58 D CB 0.783 41.655 40.800 0.121 0.000 1.120 58 D HN 0.505 nan 8.370 nan 0.000 0.482 59 M N 2.490 122.037 119.600 -0.088 0.000 2.460 59 M HA -0.134 4.345 4.480 -0.000 0.000 0.263 59 M C 1.209 177.472 176.300 -0.062 0.000 1.071 59 M CA 0.902 56.164 55.300 -0.063 0.000 1.096 59 M CB 0.062 32.614 32.600 -0.080 0.000 1.408 59 M HN 0.325 nan 8.290 nan 0.000 0.463 60 D N -0.213 120.137 120.400 -0.083 0.000 2.320 60 D HA -0.080 4.560 4.640 -0.000 0.000 0.228 60 D C 1.990 178.272 176.300 -0.031 0.000 0.978 60 D CA 1.874 55.836 54.000 -0.063 0.000 0.905 60 D CB 0.025 40.773 40.800 -0.087 0.000 1.051 60 D HN 0.250 nan 8.370 nan 0.000 0.471 61 T N -2.632 111.913 114.554 -0.015 0.000 3.067 61 T HA 0.111 4.461 4.350 -0.000 0.000 0.261 61 T C 0.881 175.593 174.700 0.020 0.000 1.110 61 T CA 0.679 62.788 62.100 0.014 0.000 1.113 61 T CB -0.006 68.889 68.868 0.046 0.000 0.917 61 T HN 0.104 nan 8.240 nan 0.000 0.499 62 K N 0.610 121.025 120.400 0.024 0.000 3.391 62 K HA -0.127 4.192 4.320 -0.000 0.000 0.307 62 K C -0.363 176.252 176.600 0.025 0.000 1.304 62 K CA 0.781 57.083 56.287 0.023 0.000 0.904 62 K CB -2.018 30.486 32.500 0.006 0.000 1.293 62 K HN 0.686 nan 8.250 nan 0.000 0.470 63 E N 0.339 120.577 120.200 0.063 0.000 2.313 63 E HA 0.264 4.614 4.350 -0.000 0.000 0.276 63 E C -0.313 176.276 176.600 -0.018 0.000 1.031 63 E CA -0.480 55.919 56.400 -0.002 0.000 0.857 63 E CB 1.148 30.901 29.700 0.089 0.000 1.040 63 E HN -0.028 nan 8.360 nan 0.000 0.408 64 V N 4.676 124.437 119.914 -0.256 0.000 2.427 64 V HA 0.393 4.513 4.120 -0.000 0.000 0.286 64 V C -0.486 175.315 176.094 -0.489 0.000 1.034 64 V CA -0.332 61.853 62.300 -0.192 0.000 0.893 64 V CB 0.182 31.929 31.823 -0.126 0.000 0.982 64 V HN 0.510 nan 8.190 nan 0.000 0.452 65 F N 1.451 121.375 119.950 -0.043 0.000 2.664 65 F HA 0.809 5.335 4.527 -0.000 0.000 0.329 65 F C 0.305 176.049 175.800 -0.092 0.000 1.090 65 F CA -0.968 56.972 58.000 -0.100 0.000 0.978 65 F CB 1.771 40.684 39.000 -0.146 0.000 1.378 65 F HN 0.474 nan 8.300 nan 0.000 0.495 66 A N 0.588 123.467 122.820 0.098 0.000 2.256 66 A HA 0.632 4.952 4.320 -0.000 0.000 0.317 66 A C -0.114 177.445 177.584 -0.043 0.000 1.318 66 A CA -0.414 51.620 52.037 -0.005 0.000 0.894 66 A CB -0.179 18.778 19.000 -0.073 0.000 1.165 66 A HN 0.889 nan 8.150 nan 0.000 0.525 67 G N 1.971 110.757 108.800 -0.023 0.000 2.393 67 G HA2 0.429 4.389 3.960 -0.000 0.000 0.311 67 G HA3 0.429 4.389 3.960 -0.000 0.000 0.311 67 G C -0.108 174.789 174.900 -0.005 0.000 1.067 67 G CA -0.426 44.647 45.100 -0.045 0.000 1.000 67 G HN 0.727 nan 8.290 nan 0.000 0.422 68 K N 2.581 122.944 120.400 -0.062 0.000 2.276 68 K HA 0.414 4.734 4.320 -0.000 0.000 0.285 68 K C -0.603 175.989 176.600 -0.014 0.000 1.062 68 K CA -0.435 55.826 56.287 -0.043 0.000 0.918 68 K CB 1.011 33.468 32.500 -0.072 0.000 1.055 68 K HN 0.215 nan 8.250 nan 0.000 0.477 69 V N 5.477 125.408 119.914 0.028 0.000 2.334 69 V HA 0.259 4.379 4.120 -0.000 0.000 0.281 69 V C -0.537 175.558 176.094 0.002 0.000 1.016 69 V CA -0.951 61.336 62.300 -0.022 0.000 0.832 69 V CB 1.413 33.242 31.823 0.009 0.000 0.999 69 V HN 0.461 nan 8.190 nan 0.000 0.439 70 V N 7.021 126.922 119.914 -0.021 0.000 2.384 70 V HA 0.428 4.548 4.120 -0.000 0.000 0.287 70 V C -2.431 173.734 176.094 0.119 0.000 1.020 70 V CA -2.238 60.090 62.300 0.047 0.000 0.850 70 V CB 1.722 33.550 31.823 0.009 0.000 0.987 70 V HN 0.675 nan 8.190 nan 0.000 0.436 71 P HA 0.296 nan 4.420 nan 0.000 0.275 71 P C 0.462 177.734 177.300 -0.047 0.000 1.227 71 P CA -0.410 62.754 63.100 0.106 0.000 0.781 71 P CB 0.919 32.702 31.700 0.139 0.000 0.906 72 K N 1.105 121.408 120.400 -0.161 0.000 2.280 72 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 72 K C 1.741 178.294 176.600 -0.079 0.000 1.047 72 K CA 1.592 57.813 56.287 -0.110 0.000 0.942 72 K CB -0.249 32.171 32.500 -0.135 0.000 0.739 72 K HN 0.538 nan 8.250 nan 0.000 0.457 73 S N -0.000 115.647 115.700 -0.089 0.000 2.447 73 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 73 S C 2.323 176.912 174.600 -0.018 0.000 1.006 73 S CA 1.205 59.376 58.200 -0.049 0.000 0.957 73 S CB -0.395 62.777 63.200 -0.047 0.000 0.773 73 S HN 0.294 nan 8.310 nan 0.000 0.507 74 M N 0.593 120.187 119.600 -0.010 0.000 2.447 74 M HA 0.498 4.978 4.480 -0.000 0.000 0.264 74 M C 1.006 177.304 176.300 -0.004 0.000 1.095 74 M CA 0.949 56.252 55.300 0.005 0.000 1.125 74 M CB -0.973 31.638 32.600 0.019 0.000 1.389 74 M HN 0.330 nan 8.290 nan 0.000 0.459 75 L N 1.305 122.519 121.223 -0.014 0.000 2.956 75 L HA 0.397 4.736 4.340 -0.000 0.000 0.232 75 L C 1.140 178.003 176.870 -0.013 0.000 1.291 75 L CA -0.161 54.668 54.840 -0.018 0.000 1.122 75 L CB -1.173 40.873 42.059 -0.022 0.000 1.461 75 L HN 0.441 nan 8.230 nan 0.000 0.470 76 L N -0.280 120.940 121.223 -0.004 0.000 2.095 76 L HA 0.030 4.370 4.340 -0.000 0.000 0.204 76 L C 1.445 178.323 176.870 0.013 0.000 1.080 76 L CA 0.796 55.637 54.840 0.001 0.000 0.759 76 L CB 0.051 42.112 42.059 0.003 0.000 0.914 76 L HN 0.356 nan 8.230 nan 0.000 0.439 77 K N 0.499 120.915 120.400 0.027 0.000 2.322 77 K HA 0.077 4.396 4.320 -0.000 0.000 0.283 77 K C -1.733 174.892 176.600 0.042 0.000 1.042 77 K CA -1.511 54.807 56.287 0.051 0.000 0.958 77 K CB 1.441 34.003 32.500 0.103 0.000 0.984 77 K HN -0.225 nan 8.250 nan 0.000 0.473 78 P HA -0.157 nan 4.420 nan 0.000 0.221 78 P C 0.499 177.831 177.300 0.053 0.000 1.145 78 P CA 1.170 64.294 63.100 0.040 0.000 0.795 78 P CB 0.061 31.786 31.700 0.042 0.000 0.775 79 H N 0.060 119.130 119.070 0.000 0.000 2.357 79 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 79 H C 1.809 177.137 175.328 -0.001 0.000 1.082 79 H CA 1.728 57.775 56.048 -0.001 0.000 1.342 79 H CB -0.582 29.178 29.762 -0.002 0.000 1.389 79 H HN 0.092 nan 8.280 nan 0.000 0.511 80 Q N 0.132 119.715 119.800 -0.363 0.000 2.245 80 Q HA -0.039 4.301 4.340 -0.000 0.000 0.201 80 Q C 2.073 177.963 176.000 -0.184 0.000 0.955 80 Q CA 1.058 56.645 55.803 -0.359 0.000 0.870 80 Q CB 0.185 28.827 28.738 -0.159 0.000 0.945 80 Q HN 0.497 nan 8.270 nan 0.000 0.461 81 K N 0.668 121.007 120.400 -0.102 0.000 2.148 81 K HA -0.157 4.162 4.320 -0.000 0.000 0.204 81 K C 1.927 178.491 176.600 -0.059 0.000 1.050 81 K CA 0.927 57.181 56.287 -0.054 0.000 0.942 81 K CB 0.068 32.558 32.500 -0.017 0.000 0.724 81 K HN 0.210 nan 8.250 nan 0.000 0.446 82 E N 1.485 121.641 120.200 -0.073 0.000 2.072 82 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 82 E C 2.000 178.554 176.600 -0.076 0.000 0.982 82 E CA 0.935 57.301 56.400 -0.056 0.000 0.803 82 E CB 0.182 29.866 29.700 -0.028 0.000 0.755 82 E HN 0.122 nan 8.360 nan 0.000 0.453 83 K N 0.294 120.621 120.400 -0.122 0.000 2.103 83 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 83 K C 2.189 178.742 176.600 -0.078 0.000 1.048 83 K CA 1.476 57.700 56.287 -0.106 0.000 0.930 83 K CB -0.081 32.323 32.500 -0.160 0.000 0.716 83 K HN 0.171 nan 8.250 nan 0.000 0.444 84 M N -0.094 119.456 119.600 -0.083 0.000 2.288 84 M HA -0.086 4.394 4.480 -0.000 0.000 0.266 84 M C 1.703 177.939 176.300 -0.106 0.000 1.072 84 M CA 1.175 56.431 55.300 -0.073 0.000 1.132 84 M CB 0.261 32.823 32.600 -0.063 0.000 1.386 84 M HN 0.039 nan 8.290 nan 0.000 0.432 85 S N 0.029 115.670 115.700 -0.100 0.000 2.402 85 S HA -0.105 4.364 4.470 -0.000 0.000 0.229 85 S C 1.660 176.189 174.600 -0.119 0.000 1.021 85 S CA 1.773 59.903 58.200 -0.117 0.000 0.974 85 S CB -0.350 62.814 63.200 -0.059 0.000 0.800 85 S HN 0.563 nan 8.310 nan 0.000 0.484 86 T N 1.638 116.139 114.554 -0.087 0.000 2.770 86 T HA -0.059 4.290 4.350 -0.000 0.000 0.263 86 T C 1.807 176.455 174.700 -0.087 0.000 1.039 86 T CA 1.172 63.225 62.100 -0.079 0.000 1.142 86 T CB -0.256 68.580 68.868 -0.054 0.000 0.868 86 T HN 0.565 nan 8.240 nan 0.000 0.435 87 E N 0.919 121.082 120.200 -0.061 0.000 2.058 87 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 87 E C 2.111 178.681 176.600 -0.050 0.000 0.997 87 E CA 1.129 57.523 56.400 -0.011 0.000 0.801 87 E CB -0.285 29.439 29.700 0.040 0.000 0.746 87 E HN 0.481 nan 8.360 nan 0.000 0.450 88 I N 0.965 121.449 120.570 -0.145 0.000 2.202 88 I HA -0.243 3.926 4.170 -0.000 0.000 0.242 88 I C 2.623 178.474 176.117 -0.443 0.000 1.091 88 I CA 1.012 62.136 61.300 -0.294 0.000 1.368 88 I CB -0.336 37.349 38.000 -0.525 0.000 1.058 88 I HN 0.218 nan 8.210 nan 0.000 0.410 89 A N 1.041 123.673 122.820 -0.313 0.000 1.883 89 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 89 A C 2.300 179.723 177.584 -0.269 0.000 1.186 89 A CA 1.643 53.522 52.037 -0.263 0.000 0.624 89 A CB -0.872 18.032 19.000 -0.160 0.000 0.822 89 A HN 0.378 nan 8.150 nan 0.000 0.444 90 I N -1.699 118.729 120.570 -0.236 0.000 2.142 90 I HA -0.287 3.882 4.170 -0.000 0.000 0.240 90 I C 2.508 178.400 176.117 -0.374 0.000 1.078 90 I CA 1.927 63.070 61.300 -0.261 0.000 1.343 90 I CB -0.557 37.309 38.000 -0.223 0.000 1.046 90 I HN 0.532 nan 8.210 nan 0.000 0.405 91 H N 0.325 119.080 119.070 -0.526 0.000 2.421 91 H HA -0.197 4.359 4.556 -0.000 0.000 0.298 91 H C 2.505 177.477 175.328 -0.593 0.000 1.087 91 H CA 1.521 57.235 56.048 -0.556 0.000 1.330 91 H CB 0.260 29.898 29.762 -0.205 0.000 1.388 91 H HN -0.019 nan 8.280 nan 0.000 0.526 92 K N 0.244 120.172 120.400 -0.787 0.000 2.057 92 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 92 K C 2.348 178.782 176.600 -0.275 0.000 1.049 92 K CA 1.338 57.141 56.287 -0.807 0.000 0.931 92 K CB -0.602 31.449 32.500 -0.747 0.000 0.714 92 K HN 0.606 nan 8.250 nan 0.000 0.440 93 S N -0.144 115.427 115.700 -0.216 0.000 2.555 93 S HA 0.076 4.546 4.470 -0.000 0.000 0.230 93 S C 0.525 175.112 174.600 -0.023 0.000 0.978 93 S CA 0.086 58.225 58.200 -0.102 0.000 0.934 93 S CB -0.300 62.835 63.200 -0.108 0.000 0.766 93 S HN 0.191 nan 8.310 nan 0.000 0.533 94 L N 2.491 123.706 121.223 -0.013 0.000 2.312 94 L HA 0.664 5.004 4.340 -0.000 0.000 0.281 94 L C -0.511 176.447 176.870 0.146 0.000 1.070 94 L CA -0.107 54.814 54.840 0.134 0.000 0.805 94 L CB 1.166 43.250 42.059 0.042 0.000 1.174 94 L HN 0.119 nan 8.230 nan 0.000 0.434 95 D N 3.188 123.689 120.400 0.168 0.000 2.470 95 D HA 0.332 4.972 4.640 -0.000 0.000 0.233 95 D C -1.316 174.831 176.300 -0.256 0.000 1.372 95 D CA -0.237 53.766 54.000 0.005 0.000 0.994 95 D CB 0.827 41.650 40.800 0.037 0.000 1.377 95 D HN 0.500 nan 8.370 nan 0.000 0.586 96 N N 3.631 122.148 118.700 -0.305 0.000 2.446 96 N HA 0.205 4.945 4.740 -0.000 0.000 0.272 96 N C -2.419 172.953 175.510 -0.231 0.000 1.127 96 N CA -1.360 51.404 53.050 -0.476 0.000 0.896 96 N CB 2.704 40.608 38.487 -0.973 0.000 1.658 96 N HN 0.048 nan 8.380 nan 0.000 0.483 97 P HA 0.007 nan 4.420 nan 0.000 0.239 97 P C -0.007 177.019 177.300 -0.456 0.000 1.184 97 P CA 0.957 63.867 63.100 -0.316 0.000 0.760 97 P CB 0.037 31.502 31.700 -0.390 0.000 0.884 98 H N -1.713 117.343 119.070 -0.024 0.000 2.767 98 H HA 0.323 4.879 4.556 -0.000 0.000 0.260 98 H C -0.006 175.375 175.328 0.089 0.000 1.172 98 H CA -0.141 55.923 56.048 0.026 0.000 1.048 98 H CB 1.143 30.905 29.762 -0.001 0.000 1.697 98 H HN -0.051 nan 8.280 nan 0.000 0.606 99 V N 1.452 121.471 119.914 0.175 0.000 2.735 99 V HA 0.190 4.310 4.120 -0.000 0.000 0.310 99 V C 0.403 176.664 176.094 0.278 0.000 1.061 99 V CA -0.989 61.472 62.300 0.268 0.000 0.913 99 V CB 3.100 35.092 31.823 0.282 0.000 1.005 99 V HN -0.099 nan 8.190 nan 0.000 0.428 100 V N 3.456 123.600 119.914 0.384 0.000 2.493 100 V HA 0.207 4.327 4.120 -0.000 0.000 0.292 100 V C 1.225 177.600 176.094 0.468 0.000 1.016 100 V CA 0.445 62.976 62.300 0.384 0.000 1.097 100 V CB 0.683 32.731 31.823 0.376 0.000 0.947 100 V HN 1.043 nan 8.190 nan 0.000 0.479 101 G N 4.381 113.374 108.800 0.322 0.000 2.365 101 G HA2 0.276 4.236 3.960 -0.000 0.000 0.249 101 G HA3 0.276 4.236 3.960 -0.000 0.000 0.249 101 G C -0.773 174.239 174.900 0.187 0.000 1.288 101 G CA -0.219 45.037 45.100 0.261 0.000 0.887 101 G HN 0.579 nan 8.290 nan 0.000 0.524 102 F N 1.888 121.753 119.950 -0.141 0.000 2.408 102 F HA 0.459 4.986 4.527 -0.000 0.000 0.344 102 F C 0.572 176.143 175.800 -0.382 0.000 1.112 102 F CA -0.691 57.172 58.000 -0.228 0.000 1.096 102 F CB 1.438 40.316 39.000 -0.203 0.000 1.129 102 F HN 0.579 nan 8.300 nan 0.000 0.486 103 H N 3.490 122.433 119.070 -0.212 0.000 2.637 103 H HA 0.474 5.030 4.556 -0.000 0.000 0.245 103 H C 0.137 175.376 175.328 -0.148 0.000 1.190 103 H CA -0.013 55.980 56.048 -0.092 0.000 0.934 103 H CB 0.462 30.132 29.762 -0.153 0.000 1.950 103 H HN 0.871 nan 8.280 nan 0.000 0.614 104 G N 0.643 109.452 108.800 0.015 0.000 2.617 104 G HA2 0.048 4.008 3.960 -0.000 0.000 0.686 104 G HA3 0.048 4.008 3.960 -0.000 0.000 0.686 104 G C -0.936 174.033 174.900 0.115 0.000 1.214 104 G CA -0.640 44.588 45.100 0.212 0.000 0.796 104 G HN 0.383 nan 8.290 nan 0.000 0.654 105 F N 0.393 120.438 119.950 0.159 0.000 2.613 105 F HA 0.931 5.458 4.527 -0.000 0.000 0.310 105 F C -0.547 175.383 175.800 0.216 0.000 1.085 105 F CA -1.372 56.645 58.000 0.028 0.000 0.945 105 F CB 1.636 40.713 39.000 0.129 0.000 1.298 105 F HN 1.254 nan 8.300 nan 0.000 0.455 106 F N -0.125 119.754 119.950 -0.119 0.000 2.985 106 F HA 0.824 5.351 4.527 -0.000 0.000 0.322 106 F C -1.784 174.083 175.800 0.111 0.000 1.187 106 F CA -1.176 56.716 58.000 -0.181 0.000 0.910 106 F CB 1.544 40.503 39.000 -0.069 0.000 1.411 106 F HN 0.751 nan 8.300 nan 0.000 0.492 107 E N -0.384 120.051 120.200 0.393 0.000 2.372 107 E HA 0.518 4.868 4.350 -0.000 0.000 0.279 107 E C -2.225 174.583 176.600 0.347 0.000 0.946 107 E CA -1.012 55.576 56.400 0.315 0.000 0.769 107 E CB 2.752 32.549 29.700 0.162 0.000 1.230 107 E HN 0.640 nan 8.360 nan 0.000 0.442 108 D N 0.322 120.929 120.400 0.345 0.000 2.624 108 D HA 0.207 4.847 4.640 -0.000 0.000 0.257 108 D C 0.107 176.480 176.300 0.122 0.000 1.167 108 D CA -0.565 53.584 54.000 0.249 0.000 1.086 108 D CB 0.209 41.205 40.800 0.326 0.000 1.210 108 D HN 0.316 nan 8.370 nan 0.000 0.631 109 D N -1.120 119.328 120.400 0.079 0.000 2.363 109 D HA 0.003 4.643 4.640 -0.000 0.000 0.226 109 D C 0.056 176.312 176.300 -0.073 0.000 1.020 109 D CA 0.630 54.636 54.000 0.010 0.000 0.892 109 D CB 0.264 41.072 40.800 0.012 0.000 0.900 109 D HN 0.334 nan 8.370 nan 0.000 0.531 110 D N -1.272 119.049 120.400 -0.131 0.000 2.434 110 D HA 0.066 4.706 4.640 -0.000 0.000 0.288 110 D C 0.209 176.058 176.300 -0.751 0.000 1.083 110 D CA 0.226 53.943 54.000 -0.472 0.000 0.903 110 D CB 0.906 41.349 40.800 -0.595 0.000 1.476 110 D HN 0.056 nan 8.370 nan 0.000 0.502 111 F N 0.675 120.563 119.950 -0.104 0.000 2.603 111 F HA 0.463 4.990 4.527 -0.000 0.000 0.317 111 F C -0.188 175.338 175.800 -0.457 0.000 1.066 111 F CA -1.138 56.651 58.000 -0.351 0.000 0.941 111 F CB 2.033 40.653 39.000 -0.633 0.000 1.291 111 F HN -0.434 nan 8.300 nan 0.000 0.472 112 V N 2.194 121.954 119.914 -0.258 0.000 2.357 112 V HA 0.349 4.469 4.120 -0.000 0.000 0.284 112 V C -1.273 174.600 176.094 -0.369 0.000 1.018 112 V CA -0.974 61.205 62.300 -0.202 0.000 0.841 112 V CB 0.849 32.671 31.823 -0.001 0.000 0.991 112 V HN 0.531 nan 8.190 nan 0.000 0.437 113 Y N 3.494 123.665 120.300 -0.215 0.000 2.342 113 Y HA 0.584 5.134 4.550 -0.000 0.000 0.338 113 Y C 0.109 175.679 175.900 -0.550 0.000 0.965 113 Y CA -0.952 56.862 58.100 -0.476 0.000 1.159 113 Y CB 1.588 39.547 38.460 -0.835 0.000 1.157 113 Y HN 0.364 nan 8.280 nan 0.000 0.486 114 V N 4.886 124.671 119.914 -0.215 0.000 2.370 114 V HA 0.280 4.400 4.120 -0.000 0.000 0.279 114 V C -0.229 175.642 176.094 -0.372 0.000 1.029 114 V CA -0.991 61.154 62.300 -0.259 0.000 0.870 114 V CB 1.318 33.036 31.823 -0.176 0.000 0.984 114 V HN 0.524 nan 8.190 nan 0.000 0.451 115 V N 7.417 127.033 119.914 -0.497 0.000 2.353 115 V HA 0.383 4.503 4.120 -0.000 0.000 0.264 115 V C 0.103 175.945 176.094 -0.420 0.000 1.049 115 V CA -0.037 61.980 62.300 -0.471 0.000 0.896 115 V CB 0.585 32.062 31.823 -0.577 0.000 1.025 115 V HN 0.615 nan 8.190 nan 0.000 0.475 116 L N 2.875 123.966 121.223 -0.220 0.000 2.304 116 L HA 0.574 4.914 4.340 -0.000 0.000 0.268 116 L C 0.530 177.486 176.870 0.144 0.000 1.010 116 L CA -0.766 54.021 54.840 -0.087 0.000 0.813 116 L CB 1.716 43.687 42.059 -0.146 0.000 1.315 116 L HN 0.531 nan 8.230 nan 0.000 0.445 117 E N 1.160 121.478 120.200 0.198 0.000 2.376 117 E HA 0.072 4.422 4.350 -0.000 0.000 0.266 117 E C -0.764 175.840 176.600 0.007 0.000 1.009 117 E CA -0.536 55.946 56.400 0.137 0.000 0.902 117 E CB 1.144 30.966 29.700 0.203 0.000 0.972 117 E HN 0.312 nan 8.360 nan 0.000 0.439 118 I N 4.775 125.309 120.570 -0.060 0.000 2.556 118 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 118 I C -0.993 175.095 176.117 -0.049 0.000 1.114 118 I CA 0.012 61.267 61.300 -0.074 0.000 1.418 118 I CB 0.242 38.181 38.000 -0.102 0.000 1.394 118 I HN 0.494 nan 8.210 nan 0.000 0.552 119 C N 8.044 127.312 119.300 -0.052 0.000 2.437 119 C HA 0.396 4.856 4.460 -0.000 0.000 0.307 119 C C 1.343 176.346 174.990 0.022 0.000 1.093 119 C CA -0.632 58.390 59.018 0.006 0.000 1.463 119 C CB 0.193 27.952 27.740 0.033 0.000 1.926 119 C HN 0.827 nan 8.230 nan 0.000 0.420 120 R N 0.844 121.360 120.500 0.026 0.000 2.299 120 R HA 0.076 4.416 4.340 -0.000 0.000 0.197 120 R C 1.056 177.382 176.300 0.043 0.000 0.971 120 R CA 0.472 56.585 56.100 0.021 0.000 1.030 120 R CB 0.176 30.482 30.300 0.011 0.000 0.932 120 R HN 0.465 nan 8.270 nan 0.000 0.477 121 R N 1.306 121.849 120.500 0.072 0.000 2.694 121 R HA 0.220 4.560 4.340 -0.000 0.000 0.334 121 R C 0.062 176.418 176.300 0.094 0.000 1.143 121 R CA -0.331 55.817 56.100 0.079 0.000 1.073 121 R CB -0.075 30.279 30.300 0.090 0.000 1.366 121 R HN 0.074 nan 8.270 nan 0.000 0.577 122 R N -0.142 120.422 120.500 0.107 0.000 3.701 122 R HA -0.267 4.073 4.340 -0.000 0.000 0.524 122 R C 0.451 176.849 176.300 0.162 0.000 0.241 122 R CA 1.895 58.077 56.100 0.136 0.000 1.632 122 R CB -1.448 28.894 30.300 0.070 0.000 0.952 122 R HN 0.502 nan 8.270 nan 0.000 0.587 123 S N -1.709 114.013 115.700 0.038 0.000 2.759 123 S HA 0.572 5.042 4.470 -0.000 0.000 0.310 123 S C 0.469 174.998 174.600 -0.118 0.000 1.123 123 S CA -0.697 57.434 58.200 -0.115 0.000 0.959 123 S CB 1.603 64.593 63.200 -0.350 0.000 1.172 123 S HN 0.443 nan 8.310 nan 0.000 0.539 124 L N 0.508 121.617 121.223 -0.190 0.000 2.465 124 L HA 0.227 4.567 4.340 -0.000 0.000 0.224 124 L C 1.919 178.707 176.870 -0.137 0.000 1.145 124 L CA 0.981 55.685 54.840 -0.228 0.000 0.834 124 L CB -1.147 40.724 42.059 -0.313 0.000 0.944 124 L HN 0.839 nan 8.230 nan 0.000 0.451 125 L N -0.797 120.363 121.223 -0.106 0.000 2.027 125 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 125 L C 2.245 179.137 176.870 0.037 0.000 1.074 125 L CA 1.595 56.421 54.840 -0.023 0.000 0.745 125 L CB -0.408 41.618 42.059 -0.056 0.000 0.898 125 L HN 0.175 nan 8.230 nan 0.000 0.433 126 E N -0.311 119.886 120.200 -0.005 0.000 2.153 126 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 126 E C 2.140 178.739 176.600 -0.001 0.000 0.988 126 E CA 1.426 57.829 56.400 0.005 0.000 0.811 126 E CB -0.433 29.270 29.700 0.004 0.000 0.746 126 E HN 0.535 nan 8.360 nan 0.000 0.466 127 L N -0.014 121.199 121.223 -0.017 0.000 2.056 127 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 127 L C 2.451 179.315 176.870 -0.011 0.000 1.078 127 L CA 1.808 56.632 54.840 -0.026 0.000 0.749 127 L CB -0.195 41.811 42.059 -0.088 0.000 0.901 127 L HN 0.257 nan 8.230 nan 0.000 0.433 128 H N -0.108 118.913 119.070 -0.082 0.000 2.321 128 H HA -0.201 4.355 4.556 -0.000 0.000 0.300 128 H C 2.181 177.490 175.328 -0.031 0.000 1.087 128 H CA 2.170 58.183 56.048 -0.058 0.000 1.319 128 H CB 0.010 29.738 29.762 -0.058 0.000 1.379 128 H HN 0.218 nan 8.280 nan 0.000 0.501 129 K N -0.507 119.765 120.400 -0.215 0.000 2.097 129 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 129 K C 2.425 178.923 176.600 -0.169 0.000 1.049 129 K CA 1.325 57.473 56.287 -0.232 0.000 0.933 129 K CB 0.004 32.473 32.500 -0.052 0.000 0.717 129 K HN 0.121 nan 8.250 nan 0.000 0.442 130 R N 0.680 121.120 120.500 -0.101 0.000 2.119 130 R HA 0.048 4.388 4.340 -0.000 0.000 0.222 130 R C 1.838 178.096 176.300 -0.070 0.000 1.088 130 R CA 1.245 57.306 56.100 -0.064 0.000 0.984 130 R CB 0.225 30.507 30.300 -0.030 0.000 0.884 130 R HN -0.024 nan 8.270 nan 0.000 0.447 131 R N 0.104 120.554 120.500 -0.083 0.000 2.225 131 R HA 0.179 4.519 4.340 -0.000 0.000 0.194 131 R C 0.388 176.639 176.300 -0.080 0.000 0.957 131 R CA 0.092 56.159 56.100 -0.055 0.000 1.042 131 R CB 0.114 30.407 30.300 -0.012 0.000 1.004 131 R HN 0.081 nan 8.270 nan 0.000 0.509 132 K N -0.196 120.105 120.400 -0.165 0.000 1.882 132 K HA -0.229 4.091 4.320 -0.000 0.000 0.199 132 K C 0.149 176.721 176.600 -0.046 0.000 1.562 132 K CA 1.441 57.628 56.287 -0.166 0.000 0.515 132 K CB -1.571 30.860 32.500 -0.115 0.000 0.682 132 K HN 0.310 nan 8.250 nan 0.000 0.843 133 A N 2.124 124.930 122.820 -0.024 0.000 2.537 133 A HA 0.324 4.644 4.320 -0.000 0.000 0.260 133 A C 0.747 178.340 177.584 0.014 0.000 1.082 133 A CA 0.410 52.446 52.037 -0.002 0.000 0.765 133 A CB -0.576 18.410 19.000 -0.025 0.000 1.019 133 A HN 0.582 nan 8.150 nan 0.000 0.507 134 V N 1.983 121.925 119.914 0.046 0.000 3.036 134 V HA 0.704 4.824 4.120 -0.000 0.000 0.308 134 V C 0.715 176.849 176.094 0.067 0.000 1.070 134 V CA -0.156 62.190 62.300 0.076 0.000 1.056 134 V CB 0.724 32.636 31.823 0.148 0.000 1.084 134 V HN 1.125 nan 8.190 nan 0.000 0.471 135 T N -0.855 113.741 114.554 0.069 0.000 2.856 135 T HA 0.165 4.515 4.350 -0.000 0.000 0.306 135 T C 0.879 175.622 174.700 0.072 0.000 1.062 135 T CA 0.766 62.900 62.100 0.056 0.000 1.083 135 T CB 0.761 69.657 68.868 0.047 0.000 0.984 135 T HN 0.979 nan 8.240 nan 0.000 0.542 136 E N 1.417 121.654 120.200 0.062 0.000 2.051 136 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 136 E C -0.769 175.835 176.600 0.007 0.000 0.991 136 E CA 1.039 57.482 56.400 0.073 0.000 0.799 136 E CB -1.015 28.722 29.700 0.061 0.000 0.748 136 E HN 0.592 nan 8.360 nan 0.000 0.449 137 P HA -0.161 nan 4.420 nan 0.000 0.216 137 P C 0.526 177.762 177.300 -0.107 0.000 1.150 137 P CA 1.406 64.437 63.100 -0.116 0.000 0.837 137 P CB 0.008 31.683 31.700 -0.042 0.000 0.786 138 E N -0.463 119.717 120.200 -0.032 0.000 2.077 138 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 138 E C 2.136 178.815 176.600 0.132 0.000 0.989 138 E CA 1.155 57.537 56.400 -0.030 0.000 0.800 138 E CB -0.583 29.177 29.700 0.100 0.000 0.746 138 E HN 0.125 nan 8.360 nan 0.000 0.452 139 A N 1.736 124.683 122.820 0.212 0.000 1.873 139 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 139 A C 2.066 179.818 177.584 0.281 0.000 1.193 139 A CA 1.701 53.911 52.037 0.289 0.000 0.629 139 A CB -0.567 18.596 19.000 0.272 0.000 0.826 139 A HN 0.106 nan 8.150 nan 0.000 0.447 140 R N -2.129 118.450 120.500 0.130 0.000 2.112 140 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 140 R C 2.225 178.639 176.300 0.190 0.000 1.137 140 R CA 2.039 58.170 56.100 0.051 0.000 0.944 140 R CB -0.781 29.360 30.300 -0.264 0.000 0.857 140 R HN 0.730 nan 8.270 nan 0.000 0.435 141 Y N 0.758 121.003 120.300 -0.092 0.000 2.097 141 Y HA -0.281 4.269 4.550 -0.000 0.000 0.282 141 Y C 2.007 177.835 175.900 -0.120 0.000 1.152 141 Y CA 1.716 59.700 58.100 -0.194 0.000 1.136 141 Y CB -0.383 37.824 38.460 -0.422 0.000 0.975 141 Y HN -0.100 nan 8.280 nan 0.000 0.498 142 F N -0.572 119.489 119.950 0.184 0.000 2.134 142 F HA -0.267 4.260 4.527 -0.000 0.000 0.299 142 F C 2.337 178.128 175.800 -0.014 0.000 1.097 142 F CA 1.304 59.345 58.000 0.069 0.000 1.264 142 F CB -0.793 38.291 39.000 0.140 0.000 1.001 142 F HN 0.127 nan 8.300 nan 0.000 0.479 143 M N -0.340 119.428 119.600 0.280 0.000 2.099 143 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 143 M C 2.299 178.669 176.300 0.117 0.000 1.067 143 M CA 1.309 56.756 55.300 0.245 0.000 1.124 143 M CB -1.322 31.527 32.600 0.415 0.000 1.353 143 M HN 0.106 nan 8.290 nan 0.000 0.410 144 R N 0.434 120.999 120.500 0.107 0.000 2.097 144 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 144 R C 2.180 178.285 176.300 -0.325 0.000 1.135 144 R CA 2.043 58.009 56.100 -0.224 0.000 0.934 144 R CB -0.251 29.931 30.300 -0.197 0.000 0.846 144 R HN 0.466 nan 8.270 nan 0.000 0.431 145 Q N -0.849 118.704 119.800 -0.411 0.000 2.135 145 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 145 Q C 2.044 177.731 176.000 -0.521 0.000 0.981 145 Q CA 2.151 57.547 55.803 -0.679 0.000 0.856 145 Q CB -0.023 28.336 28.738 -0.633 0.000 0.902 145 Q HN 0.474 nan 8.270 nan 0.000 0.425 146 T N 1.102 115.516 114.554 -0.232 0.000 2.777 146 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 146 T C 1.892 176.519 174.700 -0.122 0.000 1.040 146 T CA 0.825 62.852 62.100 -0.120 0.000 1.141 146 T CB -0.118 68.722 68.868 -0.047 0.000 0.868 146 T HN 0.188 nan 8.240 nan 0.000 0.444 147 I N 1.102 121.587 120.570 -0.142 0.000 2.286 147 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 147 I C 2.780 178.807 176.117 -0.150 0.000 1.115 147 I CA 1.226 62.438 61.300 -0.146 0.000 1.392 147 I CB -0.391 37.503 38.000 -0.177 0.000 1.065 147 I HN 0.285 nan 8.210 nan 0.000 0.418 148 Q N 0.401 120.085 119.800 -0.193 0.000 2.124 148 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 148 Q C 2.383 178.389 176.000 0.010 0.000 0.977 148 Q CA 1.633 57.364 55.803 -0.120 0.000 0.850 148 Q CB -0.418 28.208 28.738 -0.188 0.000 0.901 148 Q HN 0.658 nan 8.270 nan 0.000 0.429 149 G N 0.035 108.839 108.800 0.007 0.000 2.408 149 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 149 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 149 G C 1.484 176.485 174.900 0.168 0.000 1.150 149 G CA 0.670 45.860 45.100 0.149 0.000 0.776 149 G HN 0.200 nan 8.290 nan 0.000 0.542 150 V N 0.413 120.350 119.914 0.039 0.000 2.427 150 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 150 V C 2.714 178.729 176.094 -0.130 0.000 1.051 150 V CA 2.131 64.406 62.300 -0.042 0.000 1.048 150 V CB -0.389 31.339 31.823 -0.158 0.000 0.666 150 V HN 0.482 nan 8.190 nan 0.000 0.456 151 Q N -0.567 119.181 119.800 -0.086 0.000 2.061 151 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 151 Q C 2.271 178.315 176.000 0.073 0.000 0.984 151 Q CA 2.438 58.210 55.803 -0.052 0.000 0.846 151 Q CB -0.354 28.364 28.738 -0.033 0.000 0.902 151 Q HN 0.762 nan 8.270 nan 0.000 0.421 152 Y N 0.736 121.053 120.300 0.028 0.000 2.165 152 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 152 Y C 1.697 177.662 175.900 0.109 0.000 1.155 152 Y CA 1.691 59.829 58.100 0.064 0.000 1.164 152 Y CB -0.202 38.304 38.460 0.076 0.000 0.978 152 Y HN 0.122 nan 8.280 nan 0.000 0.513 153 L N -0.723 120.591 121.223 0.151 0.000 2.017 153 L HA -0.267 4.072 4.340 -0.000 0.000 0.208 153 L C 2.531 179.535 176.870 0.224 0.000 1.073 153 L CA 1.793 56.729 54.840 0.160 0.000 0.745 153 L CB -0.810 41.478 42.059 0.382 0.000 0.894 153 L HN 0.371 nan 8.230 nan 0.000 0.432 154 H N -0.551 118.565 119.070 0.077 0.000 2.389 154 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 154 H C 1.974 177.216 175.328 -0.144 0.000 1.081 154 H CA 1.003 57.068 56.048 0.030 0.000 1.345 154 H CB 0.150 29.856 29.762 -0.092 0.000 1.393 154 H HN 0.374 nan 8.280 nan 0.000 0.520 155 N N 1.095 119.786 118.700 -0.015 0.000 2.166 155 N HA -0.119 4.620 4.740 -0.000 0.000 0.186 155 N C 0.873 176.315 175.510 -0.112 0.000 1.019 155 N CA 0.976 53.973 53.050 -0.089 0.000 0.856 155 N CB -0.321 38.122 38.487 -0.073 0.000 0.993 155 N HN 0.334 nan 8.380 nan 0.000 0.426 156 N N -0.003 118.594 118.700 -0.172 0.000 2.322 156 N HA 0.065 4.805 4.740 -0.000 0.000 0.216 156 N C -0.455 175.030 175.510 -0.042 0.000 1.144 156 N CA -0.036 52.911 53.050 -0.171 0.000 0.830 156 N CB 0.328 38.601 38.487 -0.358 0.000 1.034 156 N HN -0.110 nan 8.380 nan 0.000 0.484 157 R N -1.445 119.100 120.500 0.074 0.000 3.641 157 R HA -0.107 4.233 4.340 -0.000 0.000 0.286 157 R C -0.479 175.911 176.300 0.149 0.000 1.153 157 R CA 0.575 56.816 56.100 0.234 0.000 0.775 157 R CB -3.113 27.261 30.300 0.122 0.000 1.215 157 R HN 0.103 nan 8.270 nan 0.000 0.474 158 V N 0.967 120.984 119.914 0.171 0.000 2.384 158 V HA 0.582 4.702 4.120 -0.000 0.000 0.287 158 V C 0.617 176.807 176.094 0.160 0.000 1.020 158 V CA -0.779 61.576 62.300 0.090 0.000 0.850 158 V CB 1.901 33.761 31.823 0.062 0.000 0.987 158 V HN 0.391 nan 8.190 nan 0.000 0.436 159 I N 3.966 124.532 120.570 -0.007 0.000 2.359 159 I HA 0.374 4.544 4.170 -0.000 0.000 0.294 159 I C 1.330 177.538 176.117 0.152 0.000 0.987 159 I CA -0.563 60.755 61.300 0.030 0.000 1.225 159 I CB 1.138 39.021 38.000 -0.196 0.000 1.366 159 I HN 0.672 nan 8.210 nan 0.000 0.466 160 H N 6.651 125.827 119.070 0.175 0.000 2.333 160 H HA 0.024 4.580 4.556 -0.000 0.000 0.302 160 H C 1.143 176.505 175.328 0.057 0.000 1.075 160 H CA 1.671 57.795 56.048 0.128 0.000 1.348 160 H CB 0.429 30.243 29.762 0.087 0.000 1.393 160 H HN 0.622 nan 8.280 nan 0.000 0.509 161 R N -0.691 119.949 120.500 0.234 0.000 3.953 161 R HA -0.202 4.138 4.340 -0.000 0.000 0.448 161 R C -0.383 176.003 176.300 0.143 0.000 1.016 161 R CA 1.405 57.574 56.100 0.114 0.000 1.398 161 R CB -1.395 28.908 30.300 0.005 0.000 2.021 161 R HN 0.325 nan 8.270 nan 0.000 0.538 162 D N 0.462 121.056 120.400 0.323 0.000 2.945 162 D HA 0.261 4.901 4.640 -0.000 0.000 0.369 162 D C -0.754 175.652 176.300 0.177 0.000 1.294 162 D CA -0.190 53.949 54.000 0.231 0.000 0.778 162 D CB 0.279 41.164 40.800 0.142 0.000 1.188 162 D HN 0.095 nan 8.370 nan 0.000 0.479 163 L N 2.110 123.358 121.223 0.042 0.000 2.313 163 L HA 0.365 4.705 4.340 -0.000 0.000 0.282 163 L C 0.497 177.394 176.870 0.045 0.000 1.092 163 L CA 0.078 54.823 54.840 -0.159 0.000 0.831 163 L CB 0.503 42.463 42.059 -0.166 0.000 1.159 163 L HN 0.117 nan 8.230 nan 0.000 0.442 164 K N 2.231 122.617 120.400 -0.023 0.000 2.533 164 K HA 0.418 4.737 4.320 -0.000 0.000 0.272 164 K C 0.276 176.850 176.600 -0.045 0.000 0.985 164 K CA -1.004 55.333 56.287 0.084 0.000 0.876 164 K CB 1.392 33.846 32.500 -0.077 0.000 1.452 164 K HN 0.216 nan 8.250 nan 0.000 0.439 165 L N 0.735 121.955 121.223 -0.006 0.000 2.129 165 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 165 L C 2.164 178.909 176.870 -0.208 0.000 1.087 165 L CA 2.016 56.783 54.840 -0.121 0.000 0.757 165 L CB -0.647 41.343 42.059 -0.116 0.000 0.896 165 L HN 1.065 nan 8.230 nan 0.000 0.434 166 G N -0.877 107.800 108.800 -0.204 0.000 2.598 166 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 166 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 166 G C 1.294 175.888 174.900 -0.511 0.000 1.131 166 G CA 0.250 45.184 45.100 -0.276 0.000 0.785 166 G HN 0.311 nan 8.290 nan 0.000 0.539 167 N N -0.039 118.389 118.700 -0.453 0.000 2.254 167 N HA 0.139 4.879 4.740 -0.000 0.000 0.190 167 N C 0.419 175.583 175.510 -0.578 0.000 1.107 167 N CA 0.017 52.750 53.050 -0.528 0.000 0.869 167 N CB 0.428 38.782 38.487 -0.223 0.000 0.983 167 N HN 0.218 nan 8.380 nan 0.000 0.487 168 L N 1.653 122.585 121.223 -0.485 0.000 2.397 168 L HA 0.357 4.697 4.340 -0.000 0.000 0.263 168 L C -0.423 176.302 176.870 -0.242 0.000 1.136 168 L CA -0.484 54.200 54.840 -0.261 0.000 1.019 168 L CB -0.588 41.370 42.059 -0.168 0.000 1.352 168 L HN -0.178 nan 8.230 nan 0.000 0.420 169 F N 2.267 122.235 119.950 0.029 0.000 2.444 169 F HA 0.356 4.883 4.527 -0.000 0.000 0.331 169 F C 0.458 176.302 175.800 0.075 0.000 1.167 169 F CA -0.067 57.959 58.000 0.045 0.000 1.262 169 F CB 0.574 39.608 39.000 0.057 0.000 1.196 169 F HN 0.165 nan 8.300 nan 0.000 0.583 170 L N 2.197 123.583 121.223 0.272 0.000 2.381 170 L HA 0.426 4.766 4.340 -0.000 0.000 0.268 170 L C -0.573 176.403 176.870 0.176 0.000 0.997 170 L CA -1.083 53.885 54.840 0.214 0.000 0.818 170 L CB 1.904 44.074 42.059 0.186 0.000 1.310 170 L HN 0.672 nan 8.230 nan 0.000 0.416 171 N N -0.579 118.213 118.700 0.154 0.000 2.563 171 N HA 0.213 4.953 4.740 -0.000 0.000 0.288 171 N C 0.161 175.726 175.510 0.091 0.000 1.246 171 N CA -0.782 52.330 53.050 0.103 0.000 0.946 171 N CB 0.490 39.026 38.487 0.082 0.000 1.213 171 N HN 0.413 nan 8.380 nan 0.000 0.578 172 D N -0.638 119.797 120.400 0.059 0.000 2.228 172 D HA -0.144 4.496 4.640 -0.000 0.000 0.203 172 D C -0.008 176.326 176.300 0.057 0.000 0.988 172 D CA 1.275 55.304 54.000 0.049 0.000 0.864 172 D CB -0.089 40.726 40.800 0.026 0.000 0.928 172 D HN 0.542 nan 8.370 nan 0.000 0.469 173 D N -0.236 120.205 120.400 0.070 0.000 2.340 173 D HA -0.001 4.639 4.640 -0.000 0.000 0.220 173 D C 1.013 177.384 176.300 0.117 0.000 1.039 173 D CA 0.009 54.056 54.000 0.077 0.000 0.866 173 D CB 0.206 41.050 40.800 0.073 0.000 0.913 173 D HN 0.014 nan 8.370 nan 0.000 0.523 174 M N 0.462 120.150 119.600 0.146 0.000 2.818 174 M HA -0.176 4.304 4.480 -0.000 0.000 0.204 174 M C -1.002 175.507 176.300 0.349 0.000 0.552 174 M CA 0.628 56.061 55.300 0.221 0.000 0.687 174 M CB -1.976 30.708 32.600 0.140 0.000 2.512 174 M HN -0.023 nan 8.290 nan 0.000 0.563 175 D N 0.730 121.296 120.400 0.278 0.000 2.304 175 D HA 0.452 5.092 4.640 -0.000 0.000 0.250 175 D C 0.294 176.764 176.300 0.284 0.000 1.107 175 D CA -0.211 53.959 54.000 0.282 0.000 0.885 175 D CB 1.595 42.511 40.800 0.194 0.000 1.192 175 D HN 0.016 nan 8.370 nan 0.000 0.436 176 V N 3.605 123.689 119.914 0.284 0.000 2.555 176 V HA 0.118 4.238 4.120 -0.000 0.000 0.286 176 V C 0.520 176.776 176.094 0.269 0.000 1.044 176 V CA 0.022 62.471 62.300 0.248 0.000 1.026 176 V CB 0.474 32.400 31.823 0.170 0.000 0.981 176 V HN 0.340 nan 8.190 nan 0.000 0.480 177 K N 5.840 126.391 120.400 0.252 0.000 2.578 177 K HA 0.539 4.859 4.320 -0.000 0.000 0.250 177 K C -1.089 175.693 176.600 0.303 0.000 0.955 177 K CA -0.634 55.816 56.287 0.271 0.000 0.825 177 K CB 2.315 34.968 32.500 0.255 0.000 1.151 177 K HN 0.459 nan 8.250 nan 0.000 0.432 178 I N 2.162 122.882 120.570 0.250 0.000 2.556 178 I HA 0.150 4.320 4.170 -0.000 0.000 0.284 178 I C 0.892 177.180 176.117 0.285 0.000 1.114 178 I CA 0.275 61.689 61.300 0.190 0.000 1.418 178 I CB 0.774 38.842 38.000 0.114 0.000 1.394 178 I HN 0.749 nan 8.210 nan 0.000 0.552 179 G N 3.127 112.114 108.800 0.312 0.000 3.105 179 G HA2 0.439 4.399 3.960 -0.000 0.000 0.277 179 G HA3 0.439 4.399 3.960 -0.000 0.000 0.277 179 G C -0.986 173.967 174.900 0.088 0.000 1.375 179 G CA -0.525 44.788 45.100 0.354 0.000 0.962 179 G HN 0.651 nan 8.290 nan 0.000 0.541 180 D N -1.877 118.645 120.400 0.204 0.000 4.028 180 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 180 D C -0.523 175.640 176.300 -0.229 0.000 1.080 180 D CA 0.367 54.433 54.000 0.110 0.000 1.181 180 D CB -1.112 39.794 40.800 0.177 0.000 0.815 180 D HN 0.279 nan 8.370 nan 0.000 0.401 181 F N 1.556 121.508 119.950 0.003 0.000 2.837 181 F HA 0.412 4.939 4.527 -0.000 0.000 0.298 181 F C 2.106 177.839 175.800 -0.111 0.000 1.161 181 F CA -0.018 57.874 58.000 -0.180 0.000 1.353 181 F CB 0.705 39.601 39.000 -0.173 0.000 0.951 181 F HN 0.409 nan 8.300 nan 0.000 0.508 182 G N -0.195 108.624 108.800 0.032 0.000 2.534 182 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.217 182 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.217 182 G C 1.170 176.065 174.900 -0.008 0.000 1.128 182 G CA 0.535 45.650 45.100 0.025 0.000 0.784 182 G HN 0.430 nan 8.290 nan 0.000 0.542 183 L N 0.198 121.393 121.223 -0.046 0.000 3.069 183 L HA 0.430 4.770 4.340 -0.000 0.000 0.271 183 L C 1.003 177.841 176.870 -0.053 0.000 1.201 183 L CA -0.565 54.251 54.840 -0.039 0.000 1.015 183 L CB 0.690 42.733 42.059 -0.027 0.000 1.371 183 L HN 0.138 nan 8.230 nan 0.000 0.574 184 A N 0.199 122.982 122.820 -0.061 0.000 2.401 184 A HA 0.547 4.867 4.320 -0.000 0.000 0.259 184 A C 0.057 177.635 177.584 -0.011 0.000 1.103 184 A CA 0.231 52.256 52.037 -0.020 0.000 0.789 184 A CB 0.702 19.771 19.000 0.116 0.000 1.035 184 A HN 0.071 nan 8.150 nan 0.000 0.491 185 T N 1.091 115.630 114.554 -0.025 0.000 2.893 185 T HA 0.509 4.859 4.350 -0.000 0.000 0.291 185 T C -0.760 173.884 174.700 -0.093 0.000 1.028 185 T CA -0.673 61.392 62.100 -0.058 0.000 0.995 185 T CB 0.873 69.703 68.868 -0.063 0.000 1.051 185 T HN 0.666 nan 8.240 nan 0.000 0.470 186 K N 4.208 124.549 120.400 -0.099 0.000 2.265 186 K HA 0.524 4.844 4.320 -0.000 0.000 0.267 186 K C -0.011 176.505 176.600 -0.140 0.000 0.994 186 K CA -0.929 55.294 56.287 -0.107 0.000 0.860 186 K CB 0.467 32.920 32.500 -0.079 0.000 1.099 186 K HN 0.643 nan 8.250 nan 0.000 0.448 187 I N 1.398 121.853 120.570 -0.192 0.000 2.529 187 I HA 0.156 4.326 4.170 -0.000 0.000 0.284 187 I C 0.765 176.796 176.117 -0.144 0.000 1.082 187 I CA 0.135 61.293 61.300 -0.236 0.000 1.406 187 I CB 1.052 38.843 38.000 -0.348 0.000 1.405 187 I HN 0.592 nan 8.210 nan 0.000 0.548 188 E N 4.713 124.822 120.200 -0.152 0.000 2.079 188 E HA 0.102 4.452 4.350 -0.000 0.000 0.191 188 E C 0.409 177.046 176.600 0.063 0.000 0.961 188 E CA 1.019 57.413 56.400 -0.010 0.000 0.823 188 E CB -0.169 29.582 29.700 0.085 0.000 0.789 188 E HN 0.749 nan 8.360 nan 0.000 0.459 189 F N -0.021 119.922 119.950 -0.013 0.000 2.544 189 F HA 0.465 4.992 4.527 -0.000 0.000 0.378 189 F C 1.409 177.217 175.800 0.014 0.000 1.112 189 F CA -1.060 56.939 58.000 -0.002 0.000 1.115 189 F CB -0.040 38.954 39.000 -0.010 0.000 1.436 189 F HN -0.294 nan 8.300 nan 0.000 0.496 190 D N 0.232 120.790 120.400 0.264 0.000 2.096 190 D HA 0.011 4.651 4.640 -0.000 0.000 0.200 190 D C 1.737 178.050 176.300 0.023 0.000 0.980 190 D CA 2.054 56.132 54.000 0.129 0.000 0.860 190 D CB -0.781 40.117 40.800 0.164 0.000 1.005 190 D HN 0.737 nan 8.370 nan 0.000 0.449 191 G N 0.234 109.099 108.800 0.110 0.000 3.782 191 G HA2 0.104 4.064 3.960 -0.000 0.000 0.288 191 G HA3 0.104 4.064 3.960 -0.000 0.000 0.288 191 G C -0.173 174.671 174.900 -0.092 0.000 1.300 191 G CA -0.351 44.772 45.100 0.038 0.000 1.261 191 G HN 0.286 nan 8.290 nan 0.000 0.591 192 E N 1.067 120.948 120.200 -0.531 0.000 2.344 192 E HA 0.239 4.589 4.350 -0.000 0.000 0.270 192 E C -0.081 176.302 176.600 -0.362 0.000 1.021 192 E CA -0.222 55.748 56.400 -0.717 0.000 0.887 192 E CB 0.475 29.416 29.700 -1.265 0.000 0.997 192 E HN 0.194 nan 8.360 nan 0.000 0.429 193 R N 4.439 124.790 120.500 -0.248 0.000 2.422 193 R HA 0.244 4.584 4.340 -0.000 0.000 0.307 193 R C -0.482 175.625 176.300 -0.321 0.000 1.004 193 R CA -0.926 55.023 56.100 -0.252 0.000 0.882 193 R CB 1.276 31.485 30.300 -0.152 0.000 1.164 193 R HN 0.343 nan 8.270 nan 0.000 0.489 194 K N 1.772 121.873 120.400 -0.497 0.000 2.319 194 K HA 0.098 4.418 4.320 -0.000 0.000 0.265 194 K C 1.159 177.357 176.600 -0.669 0.000 1.000 194 K CA 0.063 56.017 56.287 -0.555 0.000 0.943 194 K CB 0.803 32.967 32.500 -0.560 0.000 0.950 194 K HN 0.673 nan 8.250 nan 0.000 0.485 195 K N 0.727 120.940 120.400 -0.312 0.000 2.502 195 K HA 0.081 4.401 4.320 -0.000 0.000 0.211 195 K C 0.546 177.152 176.600 0.009 0.000 1.259 195 K CA 0.312 56.521 56.287 -0.130 0.000 0.983 195 K CB 0.476 32.924 32.500 -0.086 0.000 1.054 195 K HN 0.575 nan 8.250 nan 0.000 0.572 196 T N 1.441 115.998 114.554 0.005 0.000 2.743 196 T HA 0.569 4.919 4.350 -0.000 0.000 0.292 196 T C -0.779 173.972 174.700 0.084 0.000 0.972 196 T CA -0.240 61.881 62.100 0.035 0.000 0.967 196 T CB 0.684 69.555 68.868 0.004 0.000 0.926 196 T HN 0.285 nan 8.240 nan 0.000 0.459 197 L N 3.640 124.901 121.223 0.063 0.000 2.401 197 L HA 0.411 4.751 4.340 -0.000 0.000 0.263 197 L C -0.137 176.732 176.870 -0.000 0.000 1.004 197 L CA -0.674 54.178 54.840 0.021 0.000 0.881 197 L CB 0.539 42.566 42.059 -0.054 0.000 1.219 197 L HN 0.749 nan 8.230 nan 0.000 0.441 198 C N 5.400 124.710 119.300 0.016 0.000 2.518 198 C HA 0.750 5.210 4.460 -0.000 0.000 0.456 198 C C 0.819 175.823 174.990 0.023 0.000 1.016 198 C CA 0.546 59.581 59.018 0.030 0.000 1.210 198 C CB -2.172 25.609 27.740 0.068 0.000 1.542 198 C HN 0.986 nan 8.230 nan 0.000 0.545 199 G N 2.611 111.413 108.800 0.004 0.000 2.320 199 G HA2 0.345 4.305 3.960 -0.000 0.000 0.297 199 G HA3 0.345 4.305 3.960 -0.000 0.000 0.297 199 G C -0.943 173.949 174.900 -0.012 0.000 1.344 199 G CA -0.395 44.707 45.100 0.003 0.000 0.851 199 G HN 0.320 nan 8.290 nan 0.000 0.567 200 T N 2.884 117.437 114.554 -0.002 0.000 3.060 200 T HA 0.595 4.945 4.350 -0.000 0.000 0.367 200 T C -2.351 172.351 174.700 0.003 0.000 1.229 200 T CA -0.630 61.473 62.100 0.004 0.000 1.104 200 T CB 1.244 70.130 68.868 0.029 0.000 1.083 200 T HN 0.455 nan 8.240 nan 0.000 0.524 201 P HA 0.297 nan 4.420 nan 0.000 0.274 201 P C 1.060 178.349 177.300 -0.019 0.000 1.237 201 P CA -0.689 62.408 63.100 -0.005 0.000 0.793 201 P CB 0.928 32.632 31.700 0.006 0.000 0.977 202 N N 0.219 118.862 118.700 -0.094 0.000 2.048 202 N HA -0.100 4.640 4.740 -0.000 0.000 0.193 202 N C -0.229 175.155 175.510 -0.210 0.000 1.061 202 N CA 1.079 53.974 53.050 -0.258 0.000 0.849 202 N CB -0.181 37.986 38.487 -0.534 0.000 1.044 202 N HN 0.364 nan 8.380 nan 0.000 0.429 203 Y N 1.898 122.258 120.300 0.101 0.000 2.535 203 Y HA 0.361 4.911 4.550 -0.000 0.000 0.349 203 Y C 0.156 176.208 175.900 0.253 0.000 0.992 203 Y CA -0.601 57.615 58.100 0.194 0.000 1.248 203 Y CB 0.109 38.661 38.460 0.153 0.000 1.124 203 Y HN 0.085 nan 8.280 nan 0.000 0.520 204 I N 0.103 120.868 120.570 0.324 0.000 2.460 204 I HA 0.921 5.091 4.170 -0.000 0.000 0.298 204 I C 0.055 176.009 176.117 -0.273 0.000 0.989 204 I CA -1.344 59.995 61.300 0.066 0.000 1.173 204 I CB 1.753 39.729 38.000 -0.041 0.000 1.338 204 I HN 0.513 nan 8.210 nan 0.000 0.456 205 A N 6.900 129.327 122.820 -0.654 0.000 2.407 205 A HA 0.463 4.782 4.320 -0.000 0.000 0.248 205 A C -1.384 175.697 177.584 -0.838 0.000 1.082 205 A CA -1.323 49.910 52.037 -1.341 0.000 0.785 205 A CB -0.285 18.229 19.000 -0.809 0.000 1.020 205 A HN 0.767 nan 8.150 nan 0.000 0.489 206 P HA -0.231 nan 4.420 nan 0.000 0.216 206 P C 1.066 178.176 177.300 -0.317 0.000 1.150 206 P CA 1.649 64.453 63.100 -0.494 0.000 0.837 206 P CB 0.035 31.481 31.700 -0.423 0.000 0.786 207 E N 0.318 120.345 120.200 -0.288 0.000 2.204 207 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 207 E C 1.856 178.381 176.600 -0.126 0.000 0.990 207 E CA 1.068 57.374 56.400 -0.157 0.000 0.821 207 E CB -1.322 28.321 29.700 -0.095 0.000 0.750 207 E HN 0.127 nan 8.360 nan 0.000 0.477 208 V N 1.519 121.312 119.914 -0.202 0.000 2.488 208 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 208 V C 2.588 178.567 176.094 -0.191 0.000 1.046 208 V CA 1.052 63.233 62.300 -0.198 0.000 1.053 208 V CB -0.462 31.159 31.823 -0.337 0.000 0.679 208 V HN 0.164 nan 8.190 nan 0.000 0.458 209 L N -0.611 120.469 121.223 -0.238 0.000 2.141 209 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 209 L C 2.164 178.926 176.870 -0.179 0.000 1.094 209 L CA 1.186 55.877 54.840 -0.249 0.000 0.763 209 L CB -0.413 41.482 42.059 -0.273 0.000 0.908 209 L HN 0.404 nan 8.230 nan 0.000 0.437 210 C N -1.149 118.065 119.300 -0.142 0.000 2.626 210 C HA 0.029 4.489 4.460 -0.000 0.000 0.266 210 C C 1.628 176.573 174.990 -0.075 0.000 1.317 210 C CA -0.277 58.681 59.018 -0.100 0.000 1.716 210 C CB -0.653 27.035 27.740 -0.087 0.000 1.819 210 C HN 0.489 nan 8.230 nan 0.000 0.578 211 K N -0.657 119.700 120.400 -0.072 0.000 3.193 211 K HA -0.224 4.096 4.320 -0.000 0.000 0.294 211 K C 0.914 177.498 176.600 -0.027 0.000 1.185 211 K CA 1.352 57.615 56.287 -0.039 0.000 0.866 211 K CB -2.556 29.917 32.500 -0.045 0.000 1.227 211 K HN 0.722 nan 8.250 nan 0.000 0.467 212 K N -0.912 119.469 120.400 -0.031 0.000 2.504 212 K HA 0.268 4.588 4.320 -0.000 0.000 0.195 212 K C 1.205 177.789 176.600 -0.027 0.000 1.036 212 K CA 0.736 57.005 56.287 -0.029 0.000 0.984 212 K CB 0.046 32.525 32.500 -0.034 0.000 0.788 212 K HN 1.485 nan 8.250 nan 0.000 0.488 213 G N 1.637 110.429 108.800 -0.013 0.000 2.697 213 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.686 213 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.686 213 G C -0.838 174.048 174.900 -0.024 0.000 1.179 213 G CA -0.447 44.609 45.100 -0.074 0.000 0.765 213 G HN 0.609 nan 8.290 nan 0.000 0.649 214 H N -1.239 117.775 119.070 -0.094 0.000 3.037 214 H HA 0.900 5.456 4.556 -0.000 0.000 0.355 214 H C -0.143 175.103 175.328 -0.136 0.000 1.263 214 H CA -0.244 55.743 56.048 -0.102 0.000 1.129 214 H CB 1.469 31.165 29.762 -0.109 0.000 1.861 214 H HN 1.151 nan 8.280 nan 0.000 0.546 215 S N -0.503 115.194 115.700 -0.005 0.000 4.323 215 S HA 0.319 4.789 4.470 -0.000 0.000 0.245 215 S C 0.412 174.915 174.600 -0.163 0.000 1.102 215 S CA -0.523 57.575 58.200 -0.171 0.000 1.550 215 S CB -0.018 63.107 63.200 -0.126 0.000 1.359 215 S HN 0.381 nan 8.310 nan 0.000 0.725 216 F N 2.818 122.709 119.950 -0.098 0.000 2.293 216 F HA 0.071 4.598 4.527 -0.000 0.000 0.300 216 F C 2.336 178.153 175.800 0.029 0.000 1.086 216 F CA 1.259 59.135 58.000 -0.208 0.000 1.375 216 F CB -0.133 38.641 39.000 -0.377 0.000 1.045 216 F HN 0.535 nan 8.300 nan 0.000 0.516 217 E N 1.270 121.617 120.200 0.244 0.000 2.516 217 E HA -0.069 4.281 4.350 -0.000 0.000 0.199 217 E C 1.835 178.566 176.600 0.219 0.000 1.069 217 E CA 1.104 57.647 56.400 0.238 0.000 0.876 217 E CB -0.995 28.816 29.700 0.185 0.000 0.843 217 E HN 0.447 nan 8.360 nan 0.000 0.530 218 V N -1.528 118.489 119.914 0.172 0.000 2.719 218 V HA -0.107 4.013 4.120 -0.000 0.000 0.252 218 V C 1.455 177.687 176.094 0.231 0.000 1.065 218 V CA 1.365 63.750 62.300 0.141 0.000 1.086 218 V CB -0.265 31.558 31.823 -0.000 0.000 0.700 218 V HN -0.127 nan 8.190 nan 0.000 0.467 219 D N 1.009 121.567 120.400 0.263 0.000 2.149 219 D HA -0.031 4.609 4.640 -0.000 0.000 0.201 219 D C 2.177 178.606 176.300 0.214 0.000 0.972 219 D CA 1.303 55.465 54.000 0.270 0.000 0.835 219 D CB -0.093 40.955 40.800 0.412 0.000 0.966 219 D HN 0.395 nan 8.370 nan 0.000 0.476 220 I N 0.407 121.123 120.570 0.242 0.000 2.226 220 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 220 I C 2.402 178.614 176.117 0.159 0.000 1.100 220 I CA 0.729 62.131 61.300 0.169 0.000 1.374 220 I CB -1.217 36.892 38.000 0.182 0.000 1.057 220 I HN 0.296 nan 8.210 nan 0.000 0.413 221 W N 2.500 123.828 121.300 0.046 0.000 2.335 221 W HA -0.242 4.418 4.660 -0.000 0.000 0.311 221 W C 2.479 178.988 176.519 -0.017 0.000 1.213 221 W CA 1.991 59.346 57.345 0.017 0.000 1.274 221 W CB -0.455 29.022 29.460 0.029 0.000 1.148 221 W HN 0.100 nan 8.180 nan 0.000 0.498 222 S N 1.530 117.363 115.700 0.222 0.000 2.368 222 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 222 S C 1.967 176.480 174.600 -0.145 0.000 1.030 222 S CA 1.700 59.951 58.200 0.086 0.000 0.999 222 S CB -0.740 62.581 63.200 0.201 0.000 0.844 222 S HN 0.283 nan 8.310 nan 0.000 0.459 223 L N 1.016 122.187 121.223 -0.087 0.000 2.131 223 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 223 L C 2.715 179.464 176.870 -0.201 0.000 1.092 223 L CA 1.039 55.807 54.840 -0.120 0.000 0.759 223 L CB -1.040 40.989 42.059 -0.050 0.000 0.903 223 L HN 0.419 nan 8.230 nan 0.000 0.435 224 G N -0.737 107.906 108.800 -0.262 0.000 2.418 224 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 224 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 224 G C 1.608 176.234 174.900 -0.457 0.000 1.158 224 G CA 0.934 45.821 45.100 -0.355 0.000 0.771 224 G HN 0.400 nan 8.290 nan 0.000 0.545 225 C N 0.313 119.240 119.300 -0.620 0.000 2.429 225 C HA 0.062 4.522 4.460 -0.000 0.000 0.277 225 C C 2.839 177.428 174.990 -0.668 0.000 1.262 225 C CA 0.423 58.989 59.018 -0.755 0.000 1.733 225 C CB -1.003 26.093 27.740 -1.073 0.000 2.010 225 C HN 0.470 nan 8.230 nan 0.000 0.483 226 I N 0.488 120.704 120.570 -0.591 0.000 2.179 226 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 226 I C 2.493 178.476 176.117 -0.223 0.000 1.088 226 I CA 1.301 62.377 61.300 -0.373 0.000 1.357 226 I CB -0.529 37.329 38.000 -0.237 0.000 1.051 226 I HN 0.260 nan 8.210 nan 0.000 0.409 227 L N 0.042 121.148 121.223 -0.196 0.000 2.046 227 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 227 L C 2.448 179.219 176.870 -0.166 0.000 1.077 227 L CA 1.859 56.602 54.840 -0.162 0.000 0.747 227 L CB -0.939 40.995 42.059 -0.208 0.000 0.896 227 L HN 0.239 nan 8.230 nan 0.000 0.432 228 Y N 0.084 120.198 120.300 -0.310 0.000 2.128 228 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 228 Y C 2.396 178.170 175.900 -0.210 0.000 1.154 228 Y CA 2.568 60.498 58.100 -0.284 0.000 1.149 228 Y CB -0.474 37.759 38.460 -0.378 0.000 0.976 228 Y HN 0.243 nan 8.280 nan 0.000 0.505 229 T N 1.090 115.639 114.554 -0.010 0.000 2.821 229 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 229 T C 1.947 176.630 174.700 -0.027 0.000 1.046 229 T CA 1.623 63.705 62.100 -0.029 0.000 1.139 229 T CB -0.480 68.292 68.868 -0.160 0.000 0.871 229 T HN 0.290 nan 8.240 nan 0.000 0.454 230 L N 0.098 121.289 121.223 -0.055 0.000 2.027 230 L HA -0.007 4.333 4.340 -0.000 0.000 0.206 230 L C 2.474 179.344 176.870 -0.000 0.000 1.074 230 L CA 1.206 56.049 54.840 0.005 0.000 0.745 230 L CB -0.500 41.572 42.059 0.023 0.000 0.898 230 L HN 0.221 nan 8.230 nan 0.000 0.433 231 L N -1.317 119.861 121.223 -0.076 0.000 2.095 231 L HA -0.109 4.231 4.340 -0.000 0.000 0.204 231 L C 2.323 179.112 176.870 -0.135 0.000 1.080 231 L CA 0.554 55.337 54.840 -0.095 0.000 0.759 231 L CB -0.159 41.811 42.059 -0.148 0.000 0.914 231 L HN 0.031 nan 8.230 nan 0.000 0.439 232 V N -0.850 118.919 119.914 -0.243 0.000 2.535 232 V HA 0.111 4.231 4.120 -0.000 0.000 0.246 232 V C 1.708 177.749 176.094 -0.088 0.000 1.045 232 V CA 1.387 63.536 62.300 -0.251 0.000 1.058 232 V CB -0.120 31.363 31.823 -0.567 0.000 0.689 232 V HN 0.680 nan 8.190 nan 0.000 0.461 233 G N 0.894 109.688 108.800 -0.010 0.000 2.195 233 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.224 233 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.224 233 G C 0.176 175.196 174.900 0.201 0.000 0.990 233 G CA 0.226 45.373 45.100 0.079 0.000 0.639 233 G HN 0.712 nan 8.290 nan 0.000 0.514 234 K N -0.528 119.977 120.400 0.175 0.000 2.527 234 K HA 0.679 4.999 4.320 -0.000 0.000 0.260 234 K C -3.502 173.225 176.600 0.211 0.000 0.937 234 K CA -2.297 54.119 56.287 0.214 0.000 0.826 234 K CB 2.745 35.334 32.500 0.149 0.000 1.359 234 K HN -0.028 nan 8.250 nan 0.000 0.434 235 P HA 0.062 nan 4.420 nan 0.000 0.269 235 P C -1.960 175.301 177.300 -0.064 0.000 1.209 235 P CA -1.207 61.947 63.100 0.091 0.000 0.776 235 P CB 0.233 32.032 31.700 0.165 0.000 0.876 236 P HA -0.070 nan 4.420 nan 0.000 0.220 236 P C 0.084 176.808 177.300 -0.960 0.000 1.148 236 P CA 1.607 63.976 63.100 -1.219 0.000 0.803 236 P CB -0.009 30.550 31.700 -1.901 0.000 0.782 237 F N -0.866 119.022 119.950 -0.102 0.000 2.814 237 F HA 0.323 4.850 4.527 -0.000 0.000 0.326 237 F C 0.647 176.449 175.800 0.004 0.000 1.159 237 F CA -1.057 56.935 58.000 -0.013 0.000 1.234 237 F CB -0.295 38.729 39.000 0.040 0.000 1.016 237 F HN -0.214 nan 8.300 nan 0.000 0.510 238 E N 1.839 122.102 120.200 0.105 0.000 2.351 238 E HA 0.355 4.705 4.350 -0.000 0.000 0.266 238 E C -0.477 176.158 176.600 0.058 0.000 1.031 238 E CA 0.569 57.017 56.400 0.080 0.000 0.911 238 E CB 0.420 30.164 29.700 0.074 0.000 0.986 238 E HN 0.191 nan 8.360 nan 0.000 0.446 239 T N 2.938 117.511 114.554 0.033 0.000 2.923 239 T HA 0.176 4.526 4.350 -0.000 0.000 0.311 239 T C 0.749 175.444 174.700 -0.009 0.000 1.183 239 T CA -0.649 61.460 62.100 0.015 0.000 1.020 239 T CB 1.575 70.451 68.868 0.014 0.000 1.165 239 T HN 0.267 nan 8.240 nan 0.000 0.482 240 S N 0.331 116.028 115.700 -0.005 0.000 2.400 240 S HA -0.070 4.400 4.470 -0.000 0.000 0.232 240 S C 1.230 175.814 174.600 -0.027 0.000 1.025 240 S CA 0.509 58.702 58.200 -0.012 0.000 0.993 240 S CB -0.125 63.073 63.200 -0.003 0.000 0.808 240 S HN 0.854 nan 8.310 nan 0.000 0.478 241 C N 2.052 121.332 119.300 -0.032 0.000 2.369 241 C HA 0.483 4.943 4.460 -0.000 0.000 0.358 241 C C 1.659 176.589 174.990 -0.100 0.000 1.274 241 C CA -0.952 58.038 59.018 -0.047 0.000 1.935 241 C CB -0.131 27.592 27.740 -0.030 0.000 2.431 241 C HN 0.495 nan 8.230 nan 0.000 0.545 242 L N 4.789 125.937 121.223 -0.125 0.000 2.109 242 L HA 0.050 4.390 4.340 -0.000 0.000 0.207 242 L C 2.512 179.172 176.870 -0.350 0.000 1.086 242 L CA 1.790 56.474 54.840 -0.260 0.000 0.760 242 L CB -0.689 41.270 42.059 -0.166 0.000 0.910 242 L HN 0.864 nan 8.230 nan 0.000 0.437 243 K N -0.663 119.665 120.400 -0.120 0.000 2.097 243 K HA -0.245 4.075 4.320 -0.000 0.000 0.206 243 K C 2.060 178.644 176.600 -0.027 0.000 1.049 243 K CA 1.501 57.782 56.287 -0.009 0.000 0.933 243 K CB 0.028 32.546 32.500 0.030 0.000 0.717 243 K HN 0.305 nan 8.250 nan 0.000 0.442 244 E N 0.064 120.231 120.200 -0.055 0.000 2.106 244 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 244 E C 1.525 178.104 176.600 -0.036 0.000 0.984 244 E CA 1.853 58.239 56.400 -0.024 0.000 0.806 244 E CB -0.259 29.434 29.700 -0.012 0.000 0.750 244 E HN 0.197 nan 8.360 nan 0.000 0.458 245 T N -0.216 114.259 114.554 -0.132 0.000 2.746 245 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 245 T C 1.420 176.053 174.700 -0.112 0.000 1.039 245 T CA 1.660 63.678 62.100 -0.138 0.000 1.142 245 T CB -0.541 68.166 68.868 -0.267 0.000 0.866 245 T HN 0.346 nan 8.240 nan 0.000 0.444 246 Y N 0.669 120.950 120.300 -0.031 0.000 2.293 246 Y HA 0.014 4.564 4.550 -0.000 0.000 0.291 246 Y C 2.286 178.141 175.900 -0.076 0.000 1.137 246 Y CA 0.173 58.229 58.100 -0.073 0.000 1.202 246 Y CB -0.478 37.945 38.460 -0.062 0.000 0.990 246 Y HN 0.168 nan 8.280 nan 0.000 0.537 247 I N -0.130 120.498 120.570 0.098 0.000 2.179 247 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 247 I C 2.382 178.523 176.117 0.041 0.000 1.088 247 I CA 1.129 62.462 61.300 0.055 0.000 1.357 247 I CB -0.379 37.650 38.000 0.048 0.000 1.051 247 I HN 0.160 nan 8.210 nan 0.000 0.409 248 R N 0.805 121.338 120.500 0.056 0.000 2.096 248 R HA -0.167 4.173 4.340 -0.000 0.000 0.240 248 R C 2.271 178.567 176.300 -0.007 0.000 1.139 248 R CA 1.662 57.834 56.100 0.119 0.000 0.952 248 R CB -0.827 29.636 30.300 0.273 0.000 0.854 248 R HN 0.413 nan 8.270 nan 0.000 0.436 249 I N 0.993 121.406 120.570 -0.262 0.000 2.163 249 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 249 I C 2.512 178.530 176.117 -0.165 0.000 1.081 249 I CA 1.373 62.412 61.300 -0.435 0.000 1.353 249 I CB -0.316 37.446 38.000 -0.397 0.000 1.054 249 I HN 0.098 nan 8.210 nan 0.000 0.407 250 K N 0.868 121.209 120.400 -0.100 0.000 2.044 250 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 250 K C 1.951 178.541 176.600 -0.017 0.000 1.049 250 K CA 1.284 57.530 56.287 -0.067 0.000 0.927 250 K CB -0.127 32.349 32.500 -0.041 0.000 0.713 250 K HN 0.220 nan 8.250 nan 0.000 0.443 251 K N 0.404 120.816 120.400 0.019 0.000 2.432 251 K HA -0.049 4.271 4.320 -0.000 0.000 0.196 251 K C 0.422 177.076 176.600 0.091 0.000 1.038 251 K CA 0.124 56.439 56.287 0.046 0.000 0.986 251 K CB -0.360 32.171 32.500 0.051 0.000 0.782 251 K HN 0.305 nan 8.250 nan 0.000 0.485 252 N N 1.982 120.773 118.700 0.151 0.000 2.758 252 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 252 N C -1.337 174.401 175.510 0.380 0.000 1.076 252 N CA 0.288 53.534 53.050 0.327 0.000 0.696 252 N CB -0.643 37.999 38.487 0.259 0.000 0.979 252 N HN 0.365 nan 8.380 nan 0.000 0.550 253 E N 1.209 121.652 120.200 0.406 0.000 2.001 253 E HA 0.223 4.573 4.350 -0.000 0.000 0.279 253 E C -0.744 176.081 176.600 0.374 0.000 1.045 253 E CA -0.304 56.260 56.400 0.273 0.000 0.833 253 E CB 0.342 30.151 29.700 0.182 0.000 1.077 253 E HN 0.414 nan 8.360 nan 0.000 0.397 254 Y N -0.755 119.570 120.300 0.041 0.000 2.581 254 Y HA 0.545 5.094 4.550 -0.000 0.000 0.337 254 Y C -1.052 174.780 175.900 -0.114 0.000 1.108 254 Y CA -1.340 56.635 58.100 -0.208 0.000 1.033 254 Y CB 1.107 39.210 38.460 -0.594 0.000 1.318 254 Y HN 0.167 nan 8.280 nan 0.000 0.459 255 S N 1.202 116.894 115.700 -0.013 0.000 2.594 255 S HA 0.687 5.157 4.470 -0.000 0.000 0.296 255 S C -1.420 173.305 174.600 0.209 0.000 1.124 255 S CA -0.811 57.388 58.200 -0.001 0.000 1.011 255 S CB 1.233 64.413 63.200 -0.032 0.000 1.016 255 S HN 0.757 nan 8.310 nan 0.000 0.485 256 V N 3.989 124.033 119.914 0.216 0.000 2.408 256 V HA 0.343 4.463 4.120 -0.000 0.000 0.267 256 V C -1.972 174.127 176.094 0.009 0.000 1.047 256 V CA -1.385 61.020 62.300 0.174 0.000 0.937 256 V CB 0.081 31.990 31.823 0.143 0.000 0.999 256 V HN 0.758 nan 8.190 nan 0.000 0.472 257 P HA 0.106 nan 4.420 nan 0.000 0.268 257 P C 0.959 178.142 177.300 -0.195 0.000 1.208 257 P CA -0.358 62.672 63.100 -0.117 0.000 0.777 257 P CB 0.427 32.107 31.700 -0.032 0.000 0.875 258 R N 1.564 121.861 120.500 -0.338 0.000 2.237 258 R HA -0.158 4.182 4.340 -0.000 0.000 0.219 258 R C 0.958 177.119 176.300 -0.233 0.000 1.080 258 R CA 1.477 57.412 56.100 -0.274 0.000 0.995 258 R CB -1.007 29.136 30.300 -0.261 0.000 0.875 258 R HN 0.599 nan 8.270 nan 0.000 0.462 259 H N 0.626 119.675 119.070 -0.035 0.000 2.491 259 H HA 0.102 4.658 4.556 -0.000 0.000 0.290 259 H C 0.526 175.829 175.328 -0.041 0.000 1.050 259 H CA 0.005 56.032 56.048 -0.035 0.000 1.309 259 H CB 0.103 29.841 29.762 -0.039 0.000 1.392 259 H HN 0.044 nan 8.280 nan 0.000 0.554 260 I N 2.087 122.670 120.570 0.021 0.000 2.634 260 I HA -0.094 4.076 4.170 -0.000 0.000 0.284 260 I C 0.824 176.935 176.117 -0.011 0.000 1.124 260 I CA -0.453 60.836 61.300 -0.019 0.000 1.417 260 I CB 0.058 38.005 38.000 -0.089 0.000 1.396 260 I HN 0.342 nan 8.210 nan 0.000 0.571 261 N N 8.214 126.919 118.700 0.009 0.000 2.294 261 N HA -0.065 4.675 4.740 -0.000 0.000 0.263 261 N C -1.676 173.839 175.510 0.008 0.000 1.281 261 N CA -0.717 52.349 53.050 0.028 0.000 0.846 261 N CB 1.001 39.535 38.487 0.080 0.000 1.061 261 N HN 0.289 nan 8.380 nan 0.000 0.478 262 P HA -0.181 nan 4.420 nan 0.000 0.216 262 P C 1.440 178.747 177.300 0.011 0.000 1.157 262 P CA 0.977 64.080 63.100 0.004 0.000 0.880 262 P CB 0.258 31.964 31.700 0.010 0.000 0.791 263 V N -0.123 119.813 119.914 0.036 0.000 2.343 263 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 263 V C 2.472 178.581 176.094 0.025 0.000 1.051 263 V CA 2.278 64.614 62.300 0.059 0.000 1.036 263 V CB -1.754 30.133 31.823 0.106 0.000 0.654 263 V HN 0.122 nan 8.190 nan 0.000 0.451 264 A N 0.756 123.573 122.820 -0.004 0.000 1.898 264 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 264 A C 2.558 179.997 177.584 -0.241 0.000 1.181 264 A CA 2.092 53.962 52.037 -0.279 0.000 0.620 264 A CB -0.769 18.072 19.000 -0.264 0.000 0.819 264 A HN 0.670 nan 8.150 nan 0.000 0.442 265 S N 0.453 116.082 115.700 -0.118 0.000 2.382 265 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 265 S C 2.123 176.704 174.600 -0.032 0.000 1.027 265 S CA 1.398 59.557 58.200 -0.068 0.000 0.991 265 S CB -0.794 62.386 63.200 -0.033 0.000 0.823 265 S HN 0.912 nan 8.310 nan 0.000 0.469 266 A N 2.139 124.945 122.820 -0.024 0.000 1.883 266 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 266 A C 2.273 179.854 177.584 -0.005 0.000 1.186 266 A CA 1.781 53.821 52.037 0.005 0.000 0.624 266 A CB -1.039 17.970 19.000 0.015 0.000 0.822 266 A HN 0.542 nan 8.150 nan 0.000 0.444 267 L N -0.073 121.114 121.223 -0.059 0.000 2.046 267 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 267 L C 2.242 179.057 176.870 -0.093 0.000 1.077 267 L CA 1.736 56.529 54.840 -0.078 0.000 0.747 267 L CB -0.449 41.510 42.059 -0.167 0.000 0.896 267 L HN 0.454 nan 8.230 nan 0.000 0.432 268 I N -0.815 119.674 120.570 -0.135 0.000 2.226 268 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 268 I C 2.617 178.683 176.117 -0.084 0.000 1.100 268 I CA 1.255 62.472 61.300 -0.138 0.000 1.374 268 I CB -0.348 37.584 38.000 -0.113 0.000 1.057 268 I HN 0.243 nan 8.210 nan 0.000 0.413 269 R N 0.400 120.921 120.500 0.035 0.000 2.096 269 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 269 R C 2.438 178.836 176.300 0.162 0.000 1.127 269 R CA 1.162 57.356 56.100 0.157 0.000 0.968 269 R CB -0.270 30.136 30.300 0.177 0.000 0.861 269 R HN 0.397 nan 8.270 nan 0.000 0.440 270 R N 0.111 120.682 120.500 0.119 0.000 2.090 270 R HA 0.007 4.347 4.340 -0.000 0.000 0.228 270 R C 2.266 178.644 176.300 0.129 0.000 1.110 270 R CA 1.245 57.433 56.100 0.146 0.000 0.973 270 R CB -0.171 30.181 30.300 0.087 0.000 0.869 270 R HN 0.208 nan 8.270 nan 0.000 0.440 271 M N 0.416 120.042 119.600 0.044 0.000 2.229 271 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 271 M C 1.331 177.633 176.300 0.005 0.000 1.063 271 M CA 1.362 56.670 55.300 0.014 0.000 1.114 271 M CB 0.104 32.660 32.600 -0.074 0.000 1.387 271 M HN 0.068 nan 8.290 nan 0.000 0.420 272 L N -0.947 120.219 121.223 -0.095 0.000 2.848 272 L HA 0.164 4.504 4.340 -0.000 0.000 0.240 272 L C 0.115 177.128 176.870 0.239 0.000 1.232 272 L CA -0.470 54.225 54.840 -0.243 0.000 1.031 272 L CB -0.719 40.853 42.059 -0.812 0.000 1.338 272 L HN 0.166 nan 8.230 nan 0.000 0.509 273 H N -0.268 118.953 119.070 0.252 0.000 2.764 273 H HA 0.157 4.713 4.556 -0.000 0.000 0.341 273 H C 1.252 176.775 175.328 0.325 0.000 1.072 273 H CA 0.492 56.702 56.048 0.270 0.000 1.444 273 H CB 1.565 31.432 29.762 0.176 0.000 1.458 273 H HN 0.260 nan 8.280 nan 0.000 0.572 274 A N 3.445 126.376 122.820 0.186 0.000 1.933 274 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 274 A C 0.928 178.641 177.584 0.216 0.000 1.175 274 A CA 1.483 53.629 52.037 0.181 0.000 0.628 274 A CB -0.267 18.774 19.000 0.068 0.000 0.814 274 A HN 0.816 nan 8.150 nan 0.000 0.444 275 D N -0.835 119.813 120.400 0.414 0.000 2.336 275 D HA 0.314 4.954 4.640 -0.000 0.000 0.249 275 D C -1.789 174.625 176.300 0.190 0.000 1.213 275 D CA -2.183 51.972 54.000 0.259 0.000 0.870 275 D CB 1.075 42.013 40.800 0.229 0.000 1.076 275 D HN 0.003 nan 8.370 nan 0.000 0.483 276 P HA -0.126 nan 4.420 nan 0.000 0.219 276 P C 1.016 178.371 177.300 0.091 0.000 1.146 276 P CA 1.285 64.450 63.100 0.108 0.000 0.808 276 P CB 0.038 31.778 31.700 0.067 0.000 0.779 277 T N -4.363 110.227 114.554 0.059 0.000 3.113 277 T HA 0.098 4.448 4.350 -0.000 0.000 0.256 277 T C 1.426 176.126 174.700 0.001 0.000 1.131 277 T CA 0.436 62.557 62.100 0.035 0.000 1.074 277 T CB -0.788 68.095 68.868 0.025 0.000 0.944 277 T HN 0.068 nan 8.240 nan 0.000 0.516 278 L N -0.446 120.755 121.223 -0.037 0.000 2.616 278 L HA 0.342 4.682 4.340 -0.000 0.000 0.229 278 L C 1.115 177.944 176.870 -0.067 0.000 1.110 278 L CA -0.384 54.370 54.840 -0.144 0.000 0.884 278 L CB 0.076 41.854 42.059 -0.467 0.000 1.115 278 L HN 0.056 nan 8.230 nan 0.000 0.481 279 R N 1.085 121.612 120.500 0.044 0.000 2.543 279 R HA 0.190 4.530 4.340 -0.000 0.000 0.277 279 R C -2.175 174.169 176.300 0.073 0.000 1.074 279 R CA -1.696 54.464 56.100 0.101 0.000 1.076 279 R CB -0.008 30.392 30.300 0.168 0.000 0.993 279 R HN -0.139 nan 8.270 nan 0.000 0.459 280 P HA -0.026 nan 4.420 nan 0.000 0.269 280 P C -0.486 176.853 177.300 0.064 0.000 1.209 280 P CA -0.117 63.017 63.100 0.056 0.000 0.776 280 P CB 0.806 32.540 31.700 0.057 0.000 0.876 281 S N 0.757 116.486 115.700 0.047 0.000 2.614 281 S HA 0.111 4.580 4.470 -0.000 0.000 0.265 281 S C 1.410 176.023 174.600 0.022 0.000 1.303 281 S CA -0.592 57.636 58.200 0.046 0.000 1.000 281 S CB 0.100 63.311 63.200 0.020 0.000 0.935 281 S HN 0.222 nan 8.310 nan 0.000 0.551 282 V N 1.083 121.001 119.914 0.005 0.000 2.332 282 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 282 V C 2.953 179.011 176.094 -0.059 0.000 1.055 282 V CA 2.105 64.370 62.300 -0.058 0.000 1.038 282 V CB -2.147 29.596 31.823 -0.133 0.000 0.651 282 V HN 1.014 nan 8.190 nan 0.000 0.450 283 A N -0.154 122.640 122.820 -0.044 0.000 1.972 283 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 283 A C 2.200 179.764 177.584 -0.032 0.000 1.169 283 A CA 1.838 53.849 52.037 -0.043 0.000 0.635 283 A CB -0.504 18.476 19.000 -0.032 0.000 0.810 283 A HN 0.646 nan 8.150 nan 0.000 0.446 284 E N -0.338 119.855 120.200 -0.012 0.000 2.208 284 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 284 E C 1.814 178.430 176.600 0.026 0.000 0.988 284 E CA 0.571 56.977 56.400 0.011 0.000 0.828 284 E CB -0.187 29.527 29.700 0.023 0.000 0.763 284 E HN 0.641 nan 8.360 nan 0.000 0.478 285 L N 0.454 121.680 121.223 0.006 0.000 2.027 285 L HA -0.193 4.147 4.340 -0.000 0.000 0.206 285 L C 2.177 179.009 176.870 -0.063 0.000 1.074 285 L CA 0.571 55.431 54.840 0.033 0.000 0.745 285 L CB -0.338 41.721 42.059 -0.000 0.000 0.898 285 L HN 0.219 nan 8.230 nan 0.000 0.433 286 L N -0.102 120.986 121.223 -0.224 0.000 2.079 286 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 286 L C 2.562 179.339 176.870 -0.155 0.000 1.081 286 L CA 2.429 57.040 54.840 -0.382 0.000 0.752 286 L CB -1.944 39.954 42.059 -0.268 0.000 0.896 286 L HN 0.486 nan 8.230 nan 0.000 0.433 287 T N -4.455 110.085 114.554 -0.023 0.000 3.107 287 T HA 0.037 4.386 4.350 -0.000 0.000 0.249 287 T C 0.570 175.339 174.700 0.115 0.000 1.096 287 T CA -0.484 61.640 62.100 0.040 0.000 1.012 287 T CB -0.194 68.685 68.868 0.019 0.000 0.977 287 T HN 0.115 nan 8.240 nan 0.000 0.527 288 D N 1.468 121.992 120.400 0.206 0.000 2.382 288 D HA 0.078 4.718 4.640 -0.000 0.000 0.240 288 D C 1.298 177.746 176.300 0.247 0.000 1.146 288 D CA -0.134 54.009 54.000 0.240 0.000 0.897 288 D CB 0.830 41.815 40.800 0.308 0.000 1.197 288 D HN 0.252 nan 8.370 nan 0.000 0.432 289 E N 2.132 122.430 120.200 0.162 0.000 2.114 289 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 289 E C 1.654 178.318 176.600 0.107 0.000 1.008 289 E CA 0.981 57.450 56.400 0.117 0.000 0.810 289 E CB -0.196 29.557 29.700 0.088 0.000 0.739 289 E HN 0.663 nan 8.360 nan 0.000 0.456 290 F N 0.019 119.936 119.950 -0.055 0.000 2.147 290 F HA -0.240 4.287 4.527 -0.000 0.000 0.301 290 F C 1.483 177.097 175.800 -0.310 0.000 1.084 290 F CA 1.587 59.448 58.000 -0.232 0.000 1.268 290 F CB -0.251 38.510 39.000 -0.399 0.000 1.009 290 F HN 0.040 nan 8.300 nan 0.000 0.486 291 F N -0.573 119.331 119.950 -0.077 0.000 2.664 291 F HA 0.034 4.561 4.527 -0.000 0.000 0.296 291 F C 2.401 178.118 175.800 -0.139 0.000 1.125 291 F CA 1.134 59.032 58.000 -0.171 0.000 1.444 291 F CB -0.734 38.240 39.000 -0.043 0.000 1.114 291 F HN 0.026 nan 8.300 nan 0.000 0.576 292 T N -4.253 110.342 114.554 0.068 0.000 2.990 292 T HA 0.043 4.393 4.350 -0.000 0.000 0.250 292 T C 1.917 176.616 174.700 -0.001 0.000 1.041 292 T CA 0.625 62.749 62.100 0.039 0.000 1.010 292 T CB -0.347 68.557 68.868 0.060 0.000 1.003 292 T HN 0.181 nan 8.240 nan 0.000 0.499 293 S N 1.173 116.853 115.700 -0.034 0.000 2.387 293 S HA 0.426 4.896 4.470 -0.000 0.000 0.221 293 S C 1.365 175.939 174.600 -0.042 0.000 1.041 293 S CA 0.233 58.416 58.200 -0.029 0.000 0.959 293 S CB -0.725 62.463 63.200 -0.020 0.000 0.843 293 S HN 0.696 nan 8.310 nan 0.000 0.488 294 G N -0.184 108.557 108.800 -0.099 0.000 2.753 294 G HA2 0.492 4.452 3.960 -0.000 0.000 0.285 294 G HA3 0.492 4.452 3.960 -0.000 0.000 0.285 294 G C -1.280 173.605 174.900 -0.024 0.000 1.344 294 G CA -1.019 44.041 45.100 -0.067 0.000 1.050 294 G HN 0.316 nan 8.290 nan 0.000 0.532 295 Y N 0.701 120.934 120.300 -0.111 0.000 2.465 295 Y HA 0.444 4.994 4.550 -0.000 0.000 0.331 295 Y C 0.180 176.021 175.900 -0.099 0.000 1.102 295 Y CA -0.859 57.190 58.100 -0.086 0.000 1.358 295 Y CB 0.529 38.949 38.460 -0.067 0.000 1.213 295 Y HN 0.514 nan 8.280 nan 0.000 0.525 296 A N 9.495 131.992 122.820 -0.538 0.000 2.646 296 A HA 0.473 4.793 4.320 -0.000 0.000 0.312 296 A C -2.723 174.526 177.584 -0.558 0.000 1.245 296 A CA -1.547 50.191 52.037 -0.498 0.000 0.755 296 A CB -0.108 18.772 19.000 -0.200 0.000 1.132 296 A HN 0.625 nan 8.150 nan 0.000 0.458 297 P HA 0.184 nan 4.420 nan 0.000 0.271 297 P C 0.559 177.808 177.300 -0.085 0.000 1.218 297 P CA -0.149 62.702 63.100 -0.415 0.000 0.780 297 P CB 0.779 32.247 31.700 -0.386 0.000 0.901 298 M N 0.594 120.192 119.600 -0.004 0.000 2.514 298 M HA 0.039 4.519 4.480 -0.000 0.000 0.258 298 M C 0.699 177.110 176.300 0.186 0.000 1.119 298 M CA 1.209 56.567 55.300 0.097 0.000 1.111 298 M CB 0.054 32.688 32.600 0.055 0.000 1.390 298 M HN 0.279 nan 8.290 nan 0.000 0.475 299 R N -0.275 120.236 120.500 0.018 0.000 2.771 299 R HA 0.699 5.039 4.340 -0.000 0.000 0.274 299 R C -1.635 174.434 176.300 -0.385 0.000 0.987 299 R CA -0.317 55.732 56.100 -0.086 0.000 0.908 299 R CB 1.917 32.205 30.300 -0.021 0.000 1.213 299 R HN 0.035 nan 8.270 nan 0.000 0.468 300 L N 3.406 124.317 121.223 -0.520 0.000 2.386 300 L HA 0.647 4.987 4.340 -0.000 0.000 0.271 300 L C -2.089 174.660 176.870 -0.202 0.000 0.993 300 L CA -2.016 52.540 54.840 -0.473 0.000 0.819 300 L CB 2.369 43.959 42.059 -0.782 0.000 1.294 300 L HN 0.473 nan 8.230 nan 0.000 0.414 301 P HA 0.123 nan 4.420 nan 0.000 0.276 301 P C 0.540 177.828 177.300 -0.021 0.000 1.244 301 P CA -0.396 62.672 63.100 -0.052 0.000 0.801 301 P CB 0.855 32.533 31.700 -0.038 0.000 1.006 302 T N -2.858 111.699 114.554 0.005 0.000 3.051 302 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 302 T C 1.609 176.326 174.700 0.030 0.000 1.127 302 T CA 1.204 63.321 62.100 0.030 0.000 1.107 302 T CB -1.052 67.834 68.868 0.031 0.000 0.898 302 T HN 0.482 nan 8.240 nan 0.000 0.517 303 S N 0.576 116.285 115.700 0.016 0.000 2.419 303 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 303 S C 2.057 176.673 174.600 0.026 0.000 1.016 303 S CA 0.681 58.891 58.200 0.016 0.000 0.974 303 S CB -1.381 61.822 63.200 0.005 0.000 0.786 303 S HN 0.666 nan 8.310 nan 0.000 0.492 304 C N 1.379 120.700 119.300 0.036 0.000 2.430 304 C HA 0.179 4.639 4.460 -0.000 0.000 0.288 304 C C 2.404 177.449 174.990 0.091 0.000 1.448 304 C CA 0.217 59.276 59.018 0.069 0.000 1.784 304 C CB -1.850 25.945 27.740 0.091 0.000 1.776 304 C HN 0.606 nan 8.230 nan 0.000 0.547 305 L N 0.886 122.152 121.223 0.072 0.000 2.201 305 L HA -0.099 4.240 4.340 -0.000 0.000 0.212 305 L C 2.589 179.477 176.870 0.030 0.000 1.105 305 L CA 2.021 56.894 54.840 0.054 0.000 0.775 305 L CB -0.421 41.667 42.059 0.048 0.000 0.913 305 L HN 0.599 nan 8.230 nan 0.000 0.440 306 T N -4.853 109.716 114.554 0.026 0.000 3.057 306 T HA 0.241 4.591 4.350 -0.000 0.000 0.254 306 T C 0.301 175.006 174.700 0.009 0.000 0.965 306 T CA 0.342 62.449 62.100 0.012 0.000 0.978 306 T CB 0.154 69.028 68.868 0.009 0.000 1.169 306 T HN 0.001 nan 8.240 nan 0.000 0.489 307 V N -0.525 119.398 119.914 0.015 0.000 3.040 307 V HA 0.804 4.924 4.120 -0.000 0.000 0.312 307 V C -3.169 172.936 176.094 0.018 0.000 1.115 307 V CA -3.043 59.263 62.300 0.010 0.000 0.998 307 V CB 2.053 33.879 31.823 0.005 0.000 1.042 307 V HN 0.012 nan 8.190 nan 0.000 0.433 308 P HA 0.295 nan 4.420 nan 0.000 0.269 308 P C -2.662 174.644 177.300 0.010 0.000 1.215 308 P CA -0.938 62.173 63.100 0.018 0.000 0.780 308 P CB -0.308 31.399 31.700 0.013 0.000 0.898 309 P HA 0.140 nan 4.420 nan 0.000 0.275 309 P C -1.216 176.086 177.300 0.002 0.000 1.227 309 P CA -0.172 62.928 63.100 0.001 0.000 0.781 309 P CB 1.176 32.874 31.700 -0.004 0.000 0.906 310 R N 0.000 120.497 120.500 -0.004 0.000 2.786 310 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 310 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 310 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535