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 2hki_1_A DATA FIRST_RESID 1 DATA SEQUENCE KLKVAINGFG RIGRNFLRCW HGRKDSPLDV VVINDTGGVK QASHLLKYDS DATA SEQUENCE ILGTFDADVK TAGDSAISVD GKVIKVVSDR NPVNLPWGDM GIDLVIEGTG DATA SEQUENCE VFVDRDGAGK HLQAGAKKVL ITAPGKGDIP TYVVGVNEEG YTHADTIISN DATA SEQUENCE ASCTTNCLAP FVKVLDQKFG IIKGTMTTTH SYTGDQRLLD ASHRDLRRAR DATA SEQUENCE AACLNIVPTS TGAAKAVALV LPNLKGKLNG IALRVPTPNV SVVDLVVQVS DATA SEQUENCE KKTFAEEVNA AFRESADNEL KGILSVCDEP LVSIDFRCTD VSSTIDSSLT DATA SEQUENCE MVMGDDMVKV IAWYDNEWGY SQRVVDLADI VANKW 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.592 176.600 -0.014 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.500 32.500 0.001 0.000 1.064 2 L N 4.119 125.281 121.223 -0.102 0.000 2.462 2 L HA 0.159 4.526 4.340 0.045 0.000 0.272 2 L C -0.693 176.104 176.870 -0.121 0.000 1.166 2 L CA 0.273 55.010 54.840 -0.172 0.000 0.880 2 L CB 0.665 42.515 42.059 -0.347 0.000 1.142 2 L HN 0.037 nan 8.230 nan 0.000 0.473 3 K N 4.774 125.136 120.400 -0.064 0.000 2.378 3 K HA 0.290 4.637 4.320 0.045 0.000 0.288 3 K C -0.969 175.524 176.600 -0.177 0.000 1.057 3 K CA -0.050 56.183 56.287 -0.090 0.000 0.971 3 K CB 0.738 33.219 32.500 -0.032 0.000 0.975 3 K HN 0.378 nan 8.250 nan 0.000 0.475 4 V N 2.130 121.899 119.914 -0.241 0.000 2.540 4 V HA 0.580 4.727 4.120 0.045 0.000 0.302 4 V C -0.229 175.640 176.094 -0.375 0.000 1.035 4 V CA -1.108 61.004 62.300 -0.314 0.000 0.873 4 V CB 1.804 33.440 31.823 -0.311 0.000 0.992 4 V HN 0.787 nan 8.190 nan 0.000 0.428 5 A N 5.543 128.072 122.820 -0.485 0.000 2.350 5 A HA 0.911 5.258 4.320 0.045 0.000 0.324 5 A C -0.801 176.524 177.584 -0.432 0.000 1.118 5 A CA -0.599 51.106 52.037 -0.554 0.000 0.783 5 A CB 0.976 19.327 19.000 -1.082 0.000 1.236 5 A HN 0.774 nan 8.150 nan 0.000 0.457 6 I N 2.220 122.627 120.570 -0.271 0.000 2.328 6 I HA 0.194 4.390 4.170 0.045 0.000 0.287 6 I C -0.235 175.875 176.117 -0.012 0.000 1.012 6 I CA -0.515 60.677 61.300 -0.180 0.000 1.195 6 I CB 1.423 39.379 38.000 -0.074 0.000 1.350 6 I HN 0.642 nan 8.210 nan 0.000 0.464 7 N N 5.063 123.762 118.700 -0.002 0.000 2.414 7 N HA 0.543 5.310 4.740 0.045 0.000 0.256 7 N C -0.144 175.444 175.510 0.130 0.000 1.029 7 N CA 0.483 53.618 53.050 0.142 0.000 0.948 7 N CB 1.013 39.623 38.487 0.205 0.000 1.102 7 N HN 0.846 nan 8.380 nan 0.000 0.496 8 G N 2.726 111.632 108.800 0.177 0.000 3.409 8 G HA2 -0.185 3.802 3.960 0.045 0.000 0.686 8 G HA3 -0.185 3.802 3.960 0.045 0.000 0.686 8 G C -0.865 174.195 174.900 0.267 0.000 1.017 8 G CA -0.741 44.476 45.100 0.194 0.000 0.854 8 G HN 0.500 nan 8.290 nan 0.000 0.508 9 F N 3.864 123.860 119.950 0.077 0.000 2.739 9 F HA 0.574 5.130 4.527 0.048 0.000 0.345 9 F C 1.006 176.856 175.800 0.084 0.000 1.373 9 F CA -0.063 57.983 58.000 0.077 0.000 1.160 9 F CB 0.254 39.300 39.000 0.077 0.000 1.137 9 F HN 0.755 nan 8.300 nan 0.000 0.524 10 G N 0.706 109.518 108.800 0.020 0.000 2.671 10 G HA2 0.249 4.236 3.960 0.045 0.000 0.275 10 G HA3 0.249 4.236 3.960 0.045 0.000 0.275 10 G C 0.883 175.731 174.900 -0.087 0.000 1.368 10 G CA -0.655 44.428 45.100 -0.029 0.000 1.044 10 G HN 0.236 nan 8.290 nan 0.000 0.543 11 R N -0.909 119.574 120.500 -0.028 0.000 2.168 11 R HA -0.202 4.165 4.340 0.045 0.000 0.242 11 R C 2.438 178.744 176.300 0.011 0.000 1.123 11 R CA 1.964 58.058 56.100 -0.011 0.000 0.928 11 R CB -0.837 29.487 30.300 0.041 0.000 0.873 11 R HN 0.504 nan 8.270 nan 0.000 0.434 12 I N 0.282 120.891 120.570 0.064 0.000 2.151 12 I HA -0.245 3.952 4.170 0.045 0.000 0.243 12 I C 2.684 178.858 176.117 0.095 0.000 1.080 12 I CA 1.683 63.052 61.300 0.115 0.000 1.339 12 I CB -0.874 37.215 38.000 0.149 0.000 1.039 12 I HN 0.395 nan 8.210 nan 0.000 0.409 13 G N 1.045 109.875 108.800 0.051 0.000 2.453 13 G HA2 -0.226 3.761 3.960 0.045 0.000 0.215 13 G HA3 -0.226 3.761 3.960 0.045 0.000 0.215 13 G C 1.721 176.652 174.900 0.051 0.000 1.201 13 G CA 0.602 45.755 45.100 0.088 0.000 0.784 13 G HN 0.304 nan 8.290 nan 0.000 0.545 14 R N 0.482 120.770 120.500 -0.354 0.000 2.083 14 R HA -0.084 4.283 4.340 0.045 0.000 0.237 14 R C 2.286 178.520 176.300 -0.109 0.000 1.137 14 R CA 1.284 57.091 56.100 -0.487 0.000 0.951 14 R CB -0.934 28.938 30.300 -0.713 0.000 0.851 14 R HN 0.383 nan 8.270 nan 0.000 0.434 15 N N 0.424 119.105 118.700 -0.032 0.000 2.091 15 N HA -0.221 4.546 4.740 0.045 0.000 0.193 15 N C 1.747 177.297 175.510 0.066 0.000 1.021 15 N CA 1.642 54.733 53.050 0.068 0.000 0.862 15 N CB -0.240 38.317 38.487 0.117 0.000 1.018 15 N HN 0.133 nan 8.380 nan 0.000 0.429 16 F N 1.705 121.639 119.950 -0.027 0.000 2.134 16 F HA -0.150 4.403 4.527 0.044 0.000 0.299 16 F C 2.248 178.095 175.800 0.078 0.000 1.097 16 F CA 0.734 58.720 58.000 -0.024 0.000 1.264 16 F CB -0.319 38.666 39.000 -0.025 0.000 1.001 16 F HN -0.051 nan 8.300 nan 0.000 0.479 17 L N 1.846 123.257 121.223 0.314 0.000 1.989 17 L HA -0.202 4.165 4.340 0.045 0.000 0.211 17 L C 2.605 179.612 176.870 0.229 0.000 1.071 17 L CA 2.084 57.138 54.840 0.358 0.000 0.749 17 L CB -0.970 41.346 42.059 0.428 0.000 0.890 17 L HN 0.235 nan 8.230 nan 0.000 0.431 18 R N -1.767 118.707 120.500 -0.044 0.000 2.189 18 R HA -0.095 4.272 4.340 0.045 0.000 0.218 18 R C 2.317 178.660 176.300 0.072 0.000 1.074 18 R CA 1.226 57.209 56.100 -0.196 0.000 0.991 18 R CB -1.649 28.231 30.300 -0.699 0.000 0.883 18 R HN 0.382 nan 8.270 nan 0.000 0.457 19 C N 1.019 120.271 119.300 -0.081 0.000 2.462 19 C HA -0.094 4.393 4.460 0.045 0.000 0.278 19 C C 2.530 177.383 174.990 -0.229 0.000 1.253 19 C CA 0.394 59.221 59.018 -0.317 0.000 1.713 19 C CB -1.071 26.298 27.740 -0.617 0.000 2.049 19 C HN 0.794 nan 8.230 nan 0.000 0.477 20 W N 0.847 121.873 121.300 -0.456 0.000 2.318 20 W HA -0.198 4.488 4.660 0.044 0.000 0.313 20 W C 2.559 179.010 176.519 -0.112 0.000 1.221 20 W CA 2.113 59.229 57.345 -0.382 0.000 1.266 20 W CB -1.127 28.043 29.460 -0.482 0.000 1.150 20 W HN 0.502 nan 8.180 nan 0.000 0.496 21 H N -0.369 118.397 119.070 -0.505 0.000 2.489 21 H HA -0.044 4.539 4.556 0.045 0.000 0.293 21 H C 1.764 176.844 175.328 -0.414 0.000 1.066 21 H CA 1.632 57.234 56.048 -0.743 0.000 1.305 21 H CB -0.495 29.201 29.762 -0.110 0.000 1.386 21 H HN 0.317 nan 8.280 nan 0.000 0.551 22 G N 0.818 109.515 108.800 -0.171 0.000 3.141 22 G HA2 0.015 4.002 3.960 0.045 0.000 0.218 22 G HA3 0.015 4.002 3.960 0.045 0.000 0.218 22 G C 0.426 175.218 174.900 -0.179 0.000 1.170 22 G CA -0.424 44.619 45.100 -0.095 0.000 0.769 22 G HN 0.040 nan 8.290 nan 0.000 0.546 23 R N 0.341 120.658 120.500 -0.304 0.000 2.459 23 R HA 0.314 4.681 4.340 0.045 0.000 0.281 23 R C 1.059 177.234 176.300 -0.209 0.000 1.050 23 R CA -0.690 55.273 56.100 -0.229 0.000 1.055 23 R CB 1.568 31.730 30.300 -0.229 0.000 1.045 23 R HN 0.125 nan 8.270 nan 0.000 0.495 24 K N 1.256 121.575 120.400 -0.134 0.000 1.975 24 K HA -0.175 4.172 4.320 0.045 0.000 0.225 24 K C -0.159 176.375 176.600 -0.111 0.000 1.050 24 K CA 1.926 58.148 56.287 -0.107 0.000 0.992 24 K CB 0.066 32.523 32.500 -0.071 0.000 0.738 24 K HN 0.481 nan 8.250 nan 0.000 0.446 25 D N 0.571 120.920 120.400 -0.085 0.000 2.607 25 D HA 0.095 4.762 4.640 0.045 0.000 0.318 25 D C -1.187 175.087 176.300 -0.043 0.000 1.212 25 D CA -0.050 53.912 54.000 -0.064 0.000 0.861 25 D CB 0.922 41.697 40.800 -0.042 0.000 1.064 25 D HN 0.196 nan 8.370 nan 0.000 0.500 26 S N 1.524 117.193 115.700 -0.050 0.000 2.575 26 S HA 0.046 4.543 4.470 0.045 0.000 0.295 26 S C -1.287 173.353 174.600 0.066 0.000 1.267 26 S CA -0.589 57.628 58.200 0.029 0.000 1.074 26 S CB 0.805 64.072 63.200 0.112 0.000 0.829 26 S HN 0.104 nan 8.310 nan 0.000 0.497 27 P HA 0.158 nan 4.420 nan 0.000 0.237 27 P C -0.614 176.692 177.300 0.009 0.000 1.178 27 P CA 0.503 63.604 63.100 0.002 0.000 0.766 27 P CB 0.057 31.727 31.700 -0.050 0.000 0.876 28 L N -0.277 121.003 121.223 0.095 0.000 2.334 28 L HA 0.543 4.910 4.340 0.045 0.000 0.275 28 L C 0.060 176.986 176.870 0.094 0.000 1.036 28 L CA -0.809 54.047 54.840 0.027 0.000 0.807 28 L CB 1.036 43.080 42.059 -0.025 0.000 1.231 28 L HN -0.257 nan 8.230 nan 0.000 0.438 29 D N 1.530 121.872 120.400 -0.097 0.000 2.593 29 D HA 0.410 5.077 4.640 0.045 0.000 0.251 29 D C -1.150 174.935 176.300 -0.358 0.000 1.140 29 D CA -0.351 53.577 54.000 -0.120 0.000 0.855 29 D CB 2.040 42.838 40.800 -0.003 0.000 1.267 29 D HN 0.133 nan 8.370 nan 0.000 0.532 30 V N 4.651 124.164 119.914 -0.667 0.000 2.383 30 V HA 0.234 4.381 4.120 0.045 0.000 0.275 30 V C 1.417 177.337 176.094 -0.290 0.000 1.036 30 V CA -0.457 61.500 62.300 -0.571 0.000 0.889 30 V CB 1.085 32.422 31.823 -0.810 0.000 0.985 30 V HN 0.605 nan 8.190 nan 0.000 0.459 31 V N 2.857 122.647 119.914 -0.207 0.000 3.570 31 V HA 0.448 4.595 4.120 0.045 0.000 0.257 31 V C 0.398 176.439 176.094 -0.088 0.000 1.272 31 V CA 0.162 62.395 62.300 -0.111 0.000 1.079 31 V CB 0.889 32.662 31.823 -0.083 0.000 0.829 31 V HN 0.534 nan 8.190 nan 0.000 0.454 32 V N 0.452 120.289 119.914 -0.129 0.000 3.012 32 V HA 0.681 4.828 4.120 0.045 0.000 0.307 32 V C -1.808 174.236 176.094 -0.083 0.000 1.166 32 V CA -0.760 61.500 62.300 -0.067 0.000 0.974 32 V CB 2.542 34.380 31.823 0.025 0.000 1.040 32 V HN 0.315 nan 8.190 nan 0.000 0.428 33 I N 4.434 124.979 120.570 -0.042 0.000 2.466 33 I HA 0.454 4.651 4.170 0.045 0.000 0.289 33 I C -0.781 175.372 176.117 0.061 0.000 1.026 33 I CA -0.600 60.664 61.300 -0.061 0.000 1.078 33 I CB 2.073 39.879 38.000 -0.325 0.000 1.249 33 I HN 0.682 nan 8.210 nan 0.000 0.429 34 N N 4.518 123.315 118.700 0.163 0.000 2.485 34 N HA 0.314 5.081 4.740 0.045 0.000 0.243 34 N C -1.542 174.039 175.510 0.118 0.000 0.987 34 N CA -0.087 53.054 53.050 0.153 0.000 0.940 34 N CB 0.729 39.344 38.487 0.213 0.000 1.122 34 N HN 0.533 nan 8.380 nan 0.000 0.509 35 D N 0.935 121.384 120.400 0.083 0.000 2.936 35 D HA 0.229 4.896 4.640 0.045 0.000 0.238 35 D C 0.616 176.966 176.300 0.083 0.000 1.248 35 D CA -0.533 53.536 54.000 0.115 0.000 0.903 35 D CB 1.387 42.289 40.800 0.170 0.000 1.544 35 D HN 0.462 nan 8.370 nan 0.000 0.543 36 T N 0.116 114.720 114.554 0.084 0.000 3.055 36 T HA 0.088 4.465 4.350 0.045 0.000 0.265 36 T C 1.957 176.698 174.700 0.069 0.000 1.111 36 T CA 0.531 62.669 62.100 0.062 0.000 1.118 36 T CB -0.086 68.816 68.868 0.056 0.000 0.909 36 T HN 0.404 nan 8.240 nan 0.000 0.501 37 G N 1.507 110.364 108.800 0.095 0.000 2.462 37 G HA2 0.361 4.348 3.960 0.045 0.000 0.220 37 G HA3 0.361 4.348 3.960 0.045 0.000 0.220 37 G C 0.877 175.829 174.900 0.086 0.000 1.121 37 G CA 0.198 45.357 45.100 0.098 0.000 0.758 37 G HN 1.179 nan 8.290 nan 0.000 0.559 38 G N -2.227 106.621 108.800 0.079 0.000 2.619 38 G HA2 -0.015 3.971 3.960 0.045 0.000 0.686 38 G HA3 -0.015 3.971 3.960 0.045 0.000 0.686 38 G C 0.442 175.388 174.900 0.077 0.000 1.256 38 G CA -0.275 44.864 45.100 0.065 0.000 0.826 38 G HN 0.544 nan 8.290 nan 0.000 0.619 39 V N 0.892 120.842 119.914 0.059 0.000 2.488 39 V HA -0.051 4.096 4.120 0.045 0.000 0.246 39 V C 2.866 179.015 176.094 0.090 0.000 1.046 39 V CA 2.869 65.205 62.300 0.059 0.000 1.053 39 V CB -0.504 31.342 31.823 0.038 0.000 0.679 39 V HN 0.765 nan 8.190 nan 0.000 0.458 40 K N -0.253 120.198 120.400 0.085 0.000 1.991 40 K HA -0.273 4.074 4.320 0.045 0.000 0.212 40 K C 2.262 178.947 176.600 0.142 0.000 1.049 40 K CA 2.104 58.451 56.287 0.100 0.000 0.932 40 K CB -0.300 32.240 32.500 0.066 0.000 0.717 40 K HN 0.458 nan 8.250 nan 0.000 0.441 41 Q N 0.457 120.332 119.800 0.125 0.000 2.096 41 Q HA -0.215 4.152 4.340 0.045 0.000 0.204 41 Q C 1.982 178.130 176.000 0.247 0.000 0.982 41 Q CA 1.815 57.715 55.803 0.162 0.000 0.850 41 Q CB -0.155 28.658 28.738 0.125 0.000 0.901 41 Q HN 0.363 nan 8.270 nan 0.000 0.422 42 A N 0.082 123.054 122.820 0.254 0.000 1.902 42 A HA -0.184 4.163 4.320 0.045 0.000 0.217 42 A C 2.189 180.017 177.584 0.407 0.000 1.181 42 A CA 1.716 53.993 52.037 0.401 0.000 0.623 42 A CB -0.954 18.218 19.000 0.287 0.000 0.818 42 A HN 0.496 nan 8.150 nan 0.000 0.443 43 S N -1.053 114.810 115.700 0.271 0.000 2.354 43 S HA -0.283 4.213 4.470 0.045 0.000 0.219 43 S C 1.991 176.750 174.600 0.264 0.000 1.035 43 S CA 1.998 60.342 58.200 0.240 0.000 1.037 43 S CB -0.627 62.682 63.200 0.183 0.000 0.956 43 S HN 0.793 nan 8.310 nan 0.000 0.428 44 H N 1.024 120.214 119.070 0.200 0.000 2.265 44 H HA -0.017 4.565 4.556 0.043 0.000 0.295 44 H C 2.030 177.519 175.328 0.268 0.000 1.084 44 H CA 2.386 58.591 56.048 0.261 0.000 1.261 44 H CB -0.481 29.412 29.762 0.218 0.000 1.360 44 H HN 0.348 nan 8.280 nan 0.000 0.487 45 L N -0.193 121.230 121.223 0.334 0.000 2.191 45 L HA -0.130 4.237 4.340 0.045 0.000 0.212 45 L C 2.368 179.285 176.870 0.080 0.000 1.103 45 L CA 0.746 55.705 54.840 0.199 0.000 0.769 45 L CB -0.367 41.794 42.059 0.170 0.000 0.908 45 L HN 0.374 nan 8.230 nan 0.000 0.438 46 L N 0.278 121.577 121.223 0.128 0.000 2.156 46 L HA -0.149 4.218 4.340 0.045 0.000 0.208 46 L C 2.428 179.323 176.870 0.042 0.000 1.095 46 L CA 1.687 56.575 54.840 0.080 0.000 0.770 46 L CB -0.398 41.837 42.059 0.292 0.000 0.914 46 L HN 0.020 nan 8.230 nan 0.000 0.439 47 K N -0.860 119.529 120.400 -0.017 0.000 2.076 47 K HA -0.045 4.302 4.320 0.045 0.000 0.204 47 K C -0.383 175.961 176.600 -0.428 0.000 1.051 47 K CA 1.136 57.276 56.287 -0.245 0.000 0.949 47 K CB -0.215 31.977 32.500 -0.515 0.000 0.726 47 K HN 0.321 nan 8.250 nan 0.000 0.443 48 Y N -0.036 120.209 120.300 -0.092 0.000 2.377 48 Y HA 0.447 5.023 4.550 0.044 0.000 0.339 48 Y C -1.002 174.863 175.900 -0.059 0.000 1.011 48 Y CA -1.269 56.767 58.100 -0.106 0.000 1.093 48 Y CB 1.812 40.134 38.460 -0.231 0.000 1.201 48 Y HN 0.023 nan 8.280 nan 0.000 0.455 49 D N -0.452 120.016 120.400 0.113 0.000 2.937 49 D HA 0.303 4.969 4.640 0.045 0.000 0.215 49 D C -0.299 176.029 176.300 0.046 0.000 1.274 49 D CA -0.268 53.768 54.000 0.060 0.000 0.869 49 D CB 1.575 42.383 40.800 0.013 0.000 1.675 49 D HN 0.375 nan 8.370 nan 0.000 0.538 50 S N 1.971 117.697 115.700 0.044 0.000 2.447 50 S HA -0.028 4.469 4.470 0.045 0.000 0.233 50 S C 1.517 176.119 174.600 0.004 0.000 1.006 50 S CA 0.621 58.840 58.200 0.031 0.000 0.957 50 S CB 0.004 63.230 63.200 0.043 0.000 0.773 50 S HN 0.525 nan 8.310 nan 0.000 0.507 51 I N 0.421 120.987 120.570 -0.006 0.000 2.947 51 I HA 0.140 4.337 4.170 0.045 0.000 0.263 51 I C 1.609 177.689 176.117 -0.061 0.000 1.130 51 I CA 0.789 62.071 61.300 -0.030 0.000 1.448 51 I CB -0.123 37.864 38.000 -0.021 0.000 1.222 51 I HN 0.146 nan 8.210 nan 0.000 0.453 52 L N 0.195 121.381 121.223 -0.063 0.000 2.509 52 L HA 0.338 4.704 4.340 0.045 0.000 0.222 52 L C 0.995 177.792 176.870 -0.122 0.000 1.123 52 L CA 0.255 55.014 54.840 -0.134 0.000 0.856 52 L CB -1.069 40.925 42.059 -0.109 0.000 0.985 52 L HN 0.413 nan 8.230 nan 0.000 0.456 53 G N 0.343 109.109 108.800 -0.056 0.000 2.814 53 G HA2 -0.230 3.757 3.960 0.045 0.000 0.677 53 G HA3 -0.230 3.757 3.960 0.045 0.000 0.677 53 G C -0.102 174.798 174.900 -0.000 0.000 1.429 53 G CA -0.554 44.530 45.100 -0.026 0.000 0.868 53 G HN 0.039 nan 8.290 nan 0.000 0.553 54 T N 1.490 116.060 114.554 0.027 0.000 2.891 54 T HA 0.243 4.620 4.350 0.045 0.000 0.296 54 T C 0.465 175.190 174.700 0.041 0.000 1.025 54 T CA 0.691 62.795 62.100 0.007 0.000 1.149 54 T CB 0.273 69.145 68.868 0.006 0.000 1.007 54 T HN 0.938 nan 8.240 nan 0.000 0.528 55 F N 3.315 123.165 119.950 -0.167 0.000 2.495 55 F HA 0.191 4.745 4.527 0.045 0.000 0.365 55 F C 0.648 176.374 175.800 -0.124 0.000 1.090 55 F CA -1.908 56.014 58.000 -0.130 0.000 1.235 55 F CB 0.412 39.332 39.000 -0.133 0.000 1.119 55 F HN 0.447 nan 8.300 nan 0.000 0.562 56 D N 4.967 125.273 120.400 -0.157 0.000 2.608 56 D HA 0.475 5.142 4.640 0.045 0.000 0.224 56 D C -0.903 175.075 176.300 -0.538 0.000 1.123 56 D CA 0.345 54.181 54.000 -0.273 0.000 1.030 56 D CB -0.506 40.224 40.800 -0.117 0.000 1.093 56 D HN 0.693 nan 8.370 nan 0.000 0.497 57 A N 1.876 124.294 122.820 -0.669 0.000 2.608 57 A HA 0.349 4.696 4.320 0.045 0.000 0.292 57 A C -0.989 176.361 177.584 -0.390 0.000 1.066 57 A CA -0.864 50.785 52.037 -0.647 0.000 0.676 57 A CB 1.092 19.353 19.000 -1.232 0.000 1.277 57 A HN 0.091 nan 8.150 nan 0.000 0.413 58 D N 1.590 121.847 120.400 -0.238 0.000 2.416 58 D HA 0.369 5.036 4.640 0.045 0.000 0.240 58 D C -0.458 175.779 176.300 -0.106 0.000 1.250 58 D CA 0.694 54.613 54.000 -0.136 0.000 0.967 58 D CB 0.521 41.276 40.800 -0.076 0.000 1.059 58 D HN 0.212 nan 8.370 nan 0.000 0.512 59 V N 4.742 124.600 119.914 -0.093 0.000 2.370 59 V HA 0.363 4.509 4.120 0.045 0.000 0.279 59 V C 0.428 176.537 176.094 0.025 0.000 1.029 59 V CA -0.375 61.921 62.300 -0.005 0.000 0.870 59 V CB 1.042 32.897 31.823 0.053 0.000 0.984 59 V HN 0.421 nan 8.190 nan 0.000 0.451 60 K N 1.861 122.289 120.400 0.046 0.000 2.555 60 K HA 0.603 4.950 4.320 0.045 0.000 0.279 60 K C -0.463 176.176 176.600 0.064 0.000 0.986 60 K CA -0.855 55.469 56.287 0.061 0.000 0.880 60 K CB 1.744 34.272 32.500 0.048 0.000 1.474 60 K HN 0.498 nan 8.250 nan 0.000 0.433 61 T N -1.291 113.303 114.554 0.068 0.000 2.930 61 T HA 0.435 4.812 4.350 0.045 0.000 0.306 61 T C 0.139 174.866 174.700 0.044 0.000 1.045 61 T CA -0.414 61.720 62.100 0.057 0.000 1.134 61 T CB 0.754 69.657 68.868 0.058 0.000 0.961 61 T HN 0.690 nan 8.240 nan 0.000 0.545 62 A N 3.008 125.850 122.820 0.037 0.000 2.483 62 A HA 0.781 5.128 4.320 0.045 0.000 0.308 62 A C 1.041 178.641 177.584 0.027 0.000 1.291 62 A CA -0.073 51.983 52.037 0.031 0.000 0.774 62 A CB -0.126 18.893 19.000 0.031 0.000 1.134 62 A HN 2.115 nan 8.150 nan 0.000 0.471 63 G N 2.769 111.584 108.800 0.026 0.000 2.564 63 G HA2 -0.257 3.730 3.960 0.045 0.000 0.273 63 G HA3 -0.257 3.730 3.960 0.045 0.000 0.273 63 G C 0.140 175.055 174.900 0.025 0.000 1.242 63 G CA 0.923 46.037 45.100 0.023 0.000 0.951 63 G HN 1.332 nan 8.290 nan 0.000 0.564 64 D N -1.733 118.680 120.400 0.021 0.000 2.469 64 D HA 0.455 5.121 4.640 0.045 0.000 0.213 64 D C 1.267 177.578 176.300 0.018 0.000 1.135 64 D CA 0.872 54.884 54.000 0.021 0.000 0.834 64 D CB 0.748 41.559 40.800 0.019 0.000 1.009 64 D HN 0.390 nan 8.370 nan 0.000 0.507 65 S N -0.798 114.911 115.700 0.015 0.000 3.009 65 S HA 0.671 5.168 4.470 0.045 0.000 0.254 65 S C -0.197 174.406 174.600 0.006 0.000 1.004 65 S CA -0.168 58.039 58.200 0.010 0.000 1.119 65 S CB 0.892 64.099 63.200 0.011 0.000 1.075 65 S HN 0.510 nan 8.310 nan 0.000 0.618 66 A N 1.789 124.614 122.820 0.008 0.000 2.572 66 A HA 0.837 5.184 4.320 0.045 0.000 0.295 66 A C -1.058 176.532 177.584 0.011 0.000 1.072 66 A CA -0.846 51.193 52.037 0.004 0.000 0.691 66 A CB 1.111 20.119 19.000 0.013 0.000 1.291 66 A HN 0.419 nan 8.150 nan 0.000 0.404 67 I N -0.467 120.106 120.570 0.005 0.000 2.603 67 I HA 0.807 5.004 4.170 0.045 0.000 0.300 67 I C 0.001 176.144 176.117 0.043 0.000 1.017 67 I CA -0.502 60.815 61.300 0.029 0.000 1.098 67 I CB 2.181 40.202 38.000 0.035 0.000 1.279 67 I HN 0.669 nan 8.210 nan 0.000 0.437 68 S N 4.613 120.344 115.700 0.051 0.000 2.578 68 S HA 0.703 5.200 4.470 0.045 0.000 0.283 68 S C -0.481 174.158 174.600 0.066 0.000 1.195 68 S CA -0.536 57.699 58.200 0.059 0.000 1.050 68 S CB 1.672 64.899 63.200 0.045 0.000 1.012 68 S HN 0.570 nan 8.310 nan 0.000 0.511 69 V N 3.114 123.078 119.914 0.083 0.000 2.409 69 V HA 0.322 4.469 4.120 0.045 0.000 0.290 69 V C -0.907 175.219 176.094 0.054 0.000 1.017 69 V CA -0.824 61.505 62.300 0.049 0.000 0.841 69 V CB 0.832 32.700 31.823 0.074 0.000 1.003 69 V HN 1.082 nan 8.190 nan 0.000 0.426 70 D N 4.740 125.139 120.400 -0.003 0.000 3.060 70 D HA -0.220 4.447 4.640 0.045 0.000 0.209 70 D C 1.378 177.705 176.300 0.045 0.000 1.232 70 D CA 1.589 55.597 54.000 0.014 0.000 0.841 70 D CB -0.742 40.074 40.800 0.025 0.000 0.863 70 D HN 1.281 nan 8.370 nan 0.000 0.389 71 G N 1.352 110.174 108.800 0.037 0.000 3.163 71 G HA2 -0.461 3.526 3.960 0.045 0.000 0.227 71 G HA3 -0.461 3.526 3.960 0.045 0.000 0.227 71 G C 0.619 175.558 174.900 0.064 0.000 1.300 71 G CA 0.869 45.995 45.100 0.043 0.000 0.867 71 G HN 0.657 nan 8.290 nan 0.000 0.533 72 K N 2.139 122.595 120.400 0.092 0.000 2.320 72 K HA 0.324 4.671 4.320 0.045 0.000 0.269 72 K C 0.508 177.177 176.600 0.114 0.000 1.182 72 K CA 0.362 56.724 56.287 0.124 0.000 1.190 72 K CB -0.159 32.461 32.500 0.199 0.000 0.850 72 K HN 0.462 nan 8.250 nan 0.000 0.467 73 V N 7.042 127.006 119.914 0.083 0.000 2.508 73 V HA 0.168 4.315 4.120 0.045 0.000 0.281 73 V C 0.663 176.793 176.094 0.061 0.000 1.041 73 V CA -0.192 62.146 62.300 0.063 0.000 1.016 73 V CB 0.338 32.188 31.823 0.045 0.000 0.984 73 V HN 0.570 nan 8.190 nan 0.000 0.478 74 I N 5.261 125.859 120.570 0.047 0.000 2.441 74 I HA 0.412 4.609 4.170 0.045 0.000 0.295 74 I C 0.334 176.444 176.117 -0.011 0.000 0.994 74 I CA -0.625 60.683 61.300 0.013 0.000 1.144 74 I CB 1.519 39.520 38.000 0.002 0.000 1.314 74 I HN 0.417 nan 8.210 nan 0.000 0.445 75 K N 4.298 124.690 120.400 -0.013 0.000 2.237 75 K HA 0.496 4.843 4.320 0.045 0.000 0.270 75 K C -1.110 175.476 176.600 -0.023 0.000 1.015 75 K CA -0.260 56.025 56.287 -0.003 0.000 0.949 75 K CB 1.529 34.043 32.500 0.022 0.000 0.976 75 K HN 0.316 nan 8.250 nan 0.000 0.472 76 V N 4.337 124.242 119.914 -0.015 0.000 2.482 76 V HA 0.246 4.393 4.120 0.045 0.000 0.295 76 V C -0.252 175.845 176.094 0.006 0.000 1.026 76 V CA -0.907 61.377 62.300 -0.027 0.000 0.856 76 V CB 1.674 33.460 31.823 -0.063 0.000 1.001 76 V HN 0.579 nan 8.190 nan 0.000 0.424 77 V N 2.164 122.096 119.914 0.029 0.000 3.096 77 V HA 0.895 5.042 4.120 0.045 0.000 0.319 77 V C 0.092 176.185 176.094 -0.002 0.000 1.103 77 V CA -0.543 61.764 62.300 0.011 0.000 1.016 77 V CB 2.170 33.995 31.823 0.005 0.000 1.090 77 V HN 0.774 nan 8.190 nan 0.000 0.449 78 S N 0.963 116.646 115.700 -0.029 0.000 2.605 78 S HA 0.374 4.871 4.470 0.045 0.000 0.142 78 S C -1.187 173.387 174.600 -0.043 0.000 1.452 78 S CA -0.526 57.663 58.200 -0.019 0.000 1.240 78 S CB -0.450 62.751 63.200 0.001 0.000 1.538 78 S HN 0.931 nan 8.310 nan 0.000 0.394 79 D N 1.469 121.821 120.400 -0.080 0.000 2.185 79 D HA 0.424 5.090 4.640 0.045 0.000 0.247 79 D C 0.979 177.238 176.300 -0.068 0.000 1.027 79 D CA -0.609 53.335 54.000 -0.092 0.000 0.861 79 D CB 1.586 42.291 40.800 -0.158 0.000 1.202 79 D HN 0.257 nan 8.370 nan 0.000 0.453 80 R N 1.249 121.728 120.500 -0.036 0.000 2.075 80 R HA -0.005 4.362 4.340 0.045 0.000 0.226 80 R C 0.269 176.564 176.300 -0.008 0.000 1.114 80 R CA 0.716 56.820 56.100 0.006 0.000 0.972 80 R CB -0.059 30.258 30.300 0.028 0.000 0.869 80 R HN 0.240 nan 8.270 nan 0.000 0.437 81 N N 0.510 119.179 118.700 -0.052 0.000 2.437 81 N HA 0.139 4.906 4.740 0.045 0.000 0.243 81 N C -2.174 173.213 175.510 -0.205 0.000 1.041 81 N CA -2.247 50.758 53.050 -0.075 0.000 0.940 81 N CB 1.481 39.940 38.487 -0.046 0.000 1.133 81 N HN -0.084 nan 8.380 nan 0.000 0.506 82 P HA -0.179 nan 4.420 nan 0.000 0.218 82 P C 1.324 178.344 177.300 -0.466 0.000 1.146 82 P CA 0.829 63.599 63.100 -0.550 0.000 0.813 82 P CB 0.140 31.302 31.700 -0.896 0.000 0.778 83 V N -3.070 116.667 119.914 -0.296 0.000 2.913 83 V HA -0.202 3.945 4.120 0.045 0.000 0.260 83 V C 1.513 177.477 176.094 -0.216 0.000 1.098 83 V CA 1.917 64.090 62.300 -0.211 0.000 1.121 83 V CB -1.533 30.219 31.823 -0.118 0.000 0.714 83 V HN 0.013 nan 8.190 nan 0.000 0.487 84 N N 0.792 119.341 118.700 -0.251 0.000 2.197 84 N HA 0.205 4.972 4.740 0.045 0.000 0.184 84 N C 0.403 175.719 175.510 -0.325 0.000 1.030 84 N CA 0.530 53.442 53.050 -0.230 0.000 0.851 84 N CB -0.580 37.796 38.487 -0.185 0.000 1.003 84 N HN 0.470 nan 8.380 nan 0.000 0.430 85 L N 2.473 123.389 121.223 -0.511 0.000 2.931 85 L HA -0.086 4.281 4.340 0.045 0.000 0.321 85 L C -1.745 174.730 176.870 -0.658 0.000 1.210 85 L CA -0.534 53.812 54.840 -0.824 0.000 0.856 85 L CB -0.295 40.793 42.059 -1.618 0.000 1.164 85 L HN 0.178 nan 8.230 nan 0.000 0.527 86 P HA -0.056 nan 4.420 nan 0.000 0.237 86 P C 0.725 178.168 177.300 0.238 0.000 1.723 86 P CA 0.217 63.276 63.100 -0.069 0.000 0.882 86 P CB -0.092 31.603 31.700 -0.009 0.000 1.810 87 W N 1.003 122.302 121.300 -0.002 0.000 2.348 87 W HA -0.151 4.536 4.660 0.044 0.000 0.324 87 W C 2.534 179.059 176.519 0.009 0.000 1.209 87 W CA 0.648 57.998 57.345 0.008 0.000 1.275 87 W CB -1.321 28.154 29.460 0.025 0.000 1.175 87 W HN 0.145 nan 8.180 nan 0.000 0.461 88 G N 1.034 110.004 108.800 0.283 0.000 2.681 88 G HA2 -0.378 3.609 3.960 0.045 0.000 0.220 88 G HA3 -0.378 3.609 3.960 0.045 0.000 0.220 88 G C 1.028 176.000 174.900 0.119 0.000 1.210 88 G CA 1.876 47.067 45.100 0.153 0.000 0.783 88 G HN 0.240 nan 8.290 nan 0.000 0.609 89 D N 0.256 120.720 120.400 0.107 0.000 2.182 89 D HA -0.067 4.600 4.640 0.045 0.000 0.201 89 D C 2.430 178.782 176.300 0.087 0.000 0.986 89 D CA 0.980 55.027 54.000 0.078 0.000 0.847 89 D CB -0.129 40.707 40.800 0.059 0.000 0.942 89 D HN 0.380 nan 8.370 nan 0.000 0.467 90 M N -0.514 119.164 119.600 0.129 0.000 2.495 90 M HA 0.131 4.638 4.480 0.045 0.000 0.237 90 M C 0.856 177.197 176.300 0.069 0.000 1.131 90 M CA 0.191 55.555 55.300 0.106 0.000 1.032 90 M CB 0.794 33.487 32.600 0.154 0.000 1.513 90 M HN -0.013 nan 8.290 nan 0.000 0.488 91 G N 2.016 110.864 108.800 0.079 0.000 2.273 91 G HA2 -0.214 3.773 3.960 0.045 0.000 0.280 91 G HA3 -0.214 3.773 3.960 0.045 0.000 0.280 91 G C -0.090 174.824 174.900 0.024 0.000 1.047 91 G CA -0.386 44.747 45.100 0.055 0.000 0.869 91 G HN 0.337 nan 8.290 nan 0.000 0.502 92 I N 0.524 121.086 120.570 -0.013 0.000 2.648 92 I HA 0.161 4.358 4.170 0.045 0.000 0.284 92 I C 0.947 177.021 176.117 -0.071 0.000 1.153 92 I CA -0.306 60.906 61.300 -0.146 0.000 1.426 92 I CB 0.914 38.653 38.000 -0.434 0.000 1.381 92 I HN 0.140 nan 8.210 nan 0.000 0.571 93 D N 4.017 124.380 120.400 -0.061 0.000 2.431 93 D HA 0.118 4.784 4.640 0.045 0.000 0.235 93 D C 0.160 176.448 176.300 -0.020 0.000 0.980 93 D CA 0.601 54.644 54.000 0.070 0.000 0.912 93 D CB 0.524 41.452 40.800 0.213 0.000 1.056 93 D HN 0.222 nan 8.370 nan 0.000 0.494 94 L N 1.340 122.464 121.223 -0.166 0.000 2.406 94 L HA 0.395 4.762 4.340 0.045 0.000 0.272 94 L C -1.400 175.270 176.870 -0.334 0.000 0.980 94 L CA -0.861 53.851 54.840 -0.213 0.000 0.831 94 L CB 2.112 44.034 42.059 -0.228 0.000 1.253 94 L HN -0.326 nan 8.230 nan 0.000 0.406 95 V N 6.229 125.935 119.914 -0.347 0.000 2.394 95 V HA 0.421 4.568 4.120 0.045 0.000 0.282 95 V C 0.083 175.936 176.094 -0.401 0.000 1.031 95 V CA -0.599 61.432 62.300 -0.449 0.000 0.881 95 V CB 1.530 33.029 31.823 -0.540 0.000 0.982 95 V HN 0.485 nan 8.190 nan 0.000 0.451 96 I N 4.614 124.920 120.570 -0.440 0.000 2.322 96 I HA 0.281 4.478 4.170 0.045 0.000 0.292 96 I C 0.576 176.514 176.117 -0.299 0.000 1.060 96 I CA -0.183 60.853 61.300 -0.440 0.000 1.309 96 I CB 0.624 38.178 38.000 -0.744 0.000 1.415 96 I HN 0.569 nan 8.210 nan 0.000 0.492 97 E N 5.575 125.646 120.200 -0.215 0.000 1.963 97 E HA 0.360 4.737 4.350 0.045 0.000 0.274 97 E C 0.783 177.383 176.600 0.000 0.000 1.061 97 E CA -0.135 56.202 56.400 -0.105 0.000 0.847 97 E CB 1.167 30.824 29.700 -0.071 0.000 1.083 97 E HN 0.768 nan 8.360 nan 0.000 0.402 98 G N 2.272 111.091 108.800 0.032 0.000 3.519 98 G HA2 -0.081 3.906 3.960 0.045 0.000 0.269 98 G HA3 -0.081 3.906 3.960 0.045 0.000 0.269 98 G C 1.175 176.149 174.900 0.123 0.000 1.028 98 G CA 0.371 45.515 45.100 0.075 0.000 0.809 98 G HN 0.509 nan 8.290 nan 0.000 0.521 99 T N -3.121 111.535 114.554 0.170 0.000 2.951 99 T HA 0.268 4.645 4.350 0.045 0.000 0.268 99 T C 2.206 177.011 174.700 0.175 0.000 1.073 99 T CA 1.288 63.512 62.100 0.206 0.000 1.134 99 T CB -0.045 69.020 68.868 0.328 0.000 0.884 99 T HN 1.200 nan 8.240 nan 0.000 0.479 100 G N 0.064 108.965 108.800 0.170 0.000 2.253 100 G HA2 -0.320 3.667 3.960 0.045 0.000 0.251 100 G HA3 -0.320 3.667 3.960 0.045 0.000 0.251 100 G C 0.998 175.947 174.900 0.081 0.000 0.998 100 G CA 0.360 45.527 45.100 0.112 0.000 0.621 100 G HN 0.586 nan 8.290 nan 0.000 0.524 101 V N 0.081 120.046 119.914 0.085 0.000 2.599 101 V HA 0.268 4.415 4.120 0.045 0.000 0.245 101 V C 1.393 177.359 176.094 -0.214 0.000 1.046 101 V CA 1.497 63.719 62.300 -0.129 0.000 1.065 101 V CB -0.346 31.293 31.823 -0.307 0.000 0.703 101 V HN 0.305 nan 8.190 nan 0.000 0.464 102 F N 0.994 120.983 119.950 0.064 0.000 2.606 102 F HA 0.253 4.807 4.527 0.044 0.000 0.347 102 F C 1.254 177.097 175.800 0.071 0.000 1.207 102 F CA -0.231 57.813 58.000 0.073 0.000 1.306 102 F CB 0.031 39.097 39.000 0.110 0.000 1.657 102 F HN -0.006 nan 8.300 nan 0.000 0.606 103 V N -3.145 116.850 119.914 0.134 0.000 3.174 103 V HA 0.003 4.150 4.120 0.045 0.000 0.254 103 V C 0.824 176.973 176.094 0.092 0.000 1.120 103 V CA 0.101 62.465 62.300 0.106 0.000 1.114 103 V CB -0.673 31.187 31.823 0.061 0.000 0.756 103 V HN 0.355 nan 8.190 nan 0.000 0.467 104 D N 0.421 120.872 120.400 0.084 0.000 2.423 104 D HA 0.125 4.792 4.640 0.045 0.000 0.255 104 D C 1.150 177.506 176.300 0.094 0.000 1.174 104 D CA -0.819 53.224 54.000 0.072 0.000 1.008 104 D CB 1.145 41.973 40.800 0.046 0.000 1.101 104 D HN 0.041 nan 8.370 nan 0.000 0.516 105 R N -0.850 119.695 120.500 0.075 0.000 2.235 105 R HA -0.103 4.264 4.340 0.045 0.000 0.213 105 R C 0.654 177.004 176.300 0.083 0.000 1.059 105 R CA 0.903 57.050 56.100 0.077 0.000 0.997 105 R CB 0.034 30.369 30.300 0.058 0.000 0.884 105 R HN 0.440 nan 8.270 nan 0.000 0.462 106 D N -1.652 118.797 120.400 0.081 0.000 2.301 106 D HA 0.050 4.717 4.640 0.045 0.000 0.206 106 D C 1.534 177.906 176.300 0.119 0.000 0.979 106 D CA 0.996 55.043 54.000 0.079 0.000 0.874 106 D CB 0.259 41.091 40.800 0.053 0.000 0.968 106 D HN 0.290 nan 8.370 nan 0.000 0.510 107 G N 0.047 108.944 108.800 0.162 0.000 2.447 107 G HA2 0.038 4.025 3.960 0.045 0.000 0.211 107 G HA3 0.038 4.025 3.960 0.045 0.000 0.211 107 G C 1.605 176.742 174.900 0.396 0.000 1.184 107 G CA 0.674 45.965 45.100 0.318 0.000 0.813 107 G HN 0.291 nan 8.290 nan 0.000 0.540 108 A N 0.920 123.920 122.820 0.300 0.000 2.015 108 A HA 0.221 4.568 4.320 0.045 0.000 0.219 108 A C 2.585 180.291 177.584 0.203 0.000 1.163 108 A CA 1.799 53.996 52.037 0.268 0.000 0.646 108 A CB -0.856 18.266 19.000 0.203 0.000 0.806 108 A HN 0.508 nan 8.150 nan 0.000 0.448 109 G N -0.064 108.827 108.800 0.151 0.000 2.479 109 G HA2 -0.224 3.763 3.960 0.045 0.000 0.220 109 G HA3 -0.224 3.763 3.960 0.045 0.000 0.220 109 G C 1.511 176.465 174.900 0.090 0.000 1.115 109 G CA 0.970 46.136 45.100 0.110 0.000 0.757 109 G HN 0.604 nan 8.290 nan 0.000 0.560 110 K N -0.397 120.043 120.400 0.067 0.000 2.283 110 K HA -0.050 4.297 4.320 0.045 0.000 0.202 110 K C 1.978 178.528 176.600 -0.084 0.000 1.048 110 K CA 0.631 56.900 56.287 -0.031 0.000 0.948 110 K CB -0.169 32.280 32.500 -0.085 0.000 0.742 110 K HN 0.371 nan 8.250 nan 0.000 0.458 111 H N 0.447 119.526 119.070 0.016 0.000 2.428 111 H HA -0.015 4.568 4.556 0.045 0.000 0.296 111 H C 1.829 177.242 175.328 0.142 0.000 1.062 111 H CA 1.084 57.189 56.048 0.095 0.000 1.350 111 H CB 0.210 30.047 29.762 0.124 0.000 1.403 111 H HN 0.068 nan 8.280 nan 0.000 0.533 112 L N 0.412 121.756 121.223 0.202 0.000 2.552 112 L HA -0.031 4.336 4.340 0.045 0.000 0.227 112 L C 2.238 179.166 176.870 0.095 0.000 1.146 112 L CA 0.611 55.537 54.840 0.143 0.000 0.858 112 L CB -0.162 41.958 42.059 0.102 0.000 0.969 112 L HN 0.066 nan 8.230 nan 0.000 0.451 113 Q N 0.199 120.037 119.800 0.064 0.000 2.212 113 Q HA 0.045 4.412 4.340 0.045 0.000 0.199 113 Q C 2.386 178.393 176.000 0.011 0.000 0.950 113 Q CA 1.047 56.863 55.803 0.022 0.000 0.863 113 Q CB -0.101 28.631 28.738 -0.010 0.000 0.944 113 Q HN 0.575 nan 8.270 nan 0.000 0.465 114 A N 0.190 123.017 122.820 0.011 0.000 2.168 114 A HA 0.193 4.540 4.320 0.045 0.000 0.215 114 A C 1.273 178.925 177.584 0.113 0.000 1.152 114 A CA 0.976 53.002 52.037 -0.017 0.000 0.716 114 A CB -0.334 18.551 19.000 -0.191 0.000 0.794 114 A HN 0.427 nan 8.150 nan 0.000 0.465 115 G N -2.020 106.870 108.800 0.149 0.000 2.288 115 G HA2 0.263 4.250 3.960 0.045 0.000 0.205 115 G HA3 0.263 4.250 3.960 0.045 0.000 0.205 115 G C 0.012 175.028 174.900 0.192 0.000 1.071 115 G CA 0.098 45.284 45.100 0.143 0.000 0.788 115 G HN 1.480 nan 8.290 nan 0.000 0.491 116 A N -0.466 122.488 122.820 0.223 0.000 2.324 116 A HA 0.857 5.204 4.320 0.045 0.000 0.330 116 A C 1.040 178.685 177.584 0.100 0.000 1.165 116 A CA -0.031 52.098 52.037 0.153 0.000 0.813 116 A CB 0.992 20.091 19.000 0.165 0.000 1.197 116 A HN 0.265 nan 8.150 nan 0.000 0.484 117 K N 0.261 120.708 120.400 0.077 0.000 2.166 117 K HA 0.092 4.439 4.320 0.045 0.000 0.201 117 K C 0.122 176.778 176.600 0.093 0.000 1.052 117 K CA 1.037 57.383 56.287 0.099 0.000 0.969 117 K CB 0.141 32.738 32.500 0.160 0.000 0.761 117 K HN 0.611 nan 8.250 nan 0.000 0.459 118 K N 0.407 120.850 120.400 0.071 0.000 2.527 118 K HA 0.376 4.723 4.320 0.045 0.000 0.260 118 K C -1.653 174.934 176.600 -0.022 0.000 0.937 118 K CA -0.603 55.714 56.287 0.051 0.000 0.826 118 K CB 3.039 35.601 32.500 0.103 0.000 1.359 118 K HN -0.258 nan 8.250 nan 0.000 0.434 119 V N 3.030 122.933 119.914 -0.019 0.000 2.656 119 V HA 0.478 4.625 4.120 0.045 0.000 0.307 119 V C -0.900 175.157 176.094 -0.063 0.000 1.051 119 V CA -0.932 61.320 62.300 -0.080 0.000 0.893 119 V CB 1.849 33.642 31.823 -0.051 0.000 0.999 119 V HN 0.620 nan 8.190 nan 0.000 0.426 120 L N 5.831 126.981 121.223 -0.121 0.000 2.316 120 L HA 0.642 5.008 4.340 0.045 0.000 0.280 120 L C -0.806 176.017 176.870 -0.079 0.000 1.006 120 L CA -0.353 54.430 54.840 -0.095 0.000 0.836 120 L CB 1.031 42.998 42.059 -0.154 0.000 1.221 120 L HN 0.572 nan 8.230 nan 0.000 0.418 121 I N 3.412 123.980 120.570 -0.005 0.000 2.396 121 I HA 0.186 4.383 4.170 0.045 0.000 0.292 121 I C 1.161 177.318 176.117 0.066 0.000 0.999 121 I CA -0.345 60.974 61.300 0.033 0.000 1.310 121 I CB 1.756 39.801 38.000 0.075 0.000 1.404 121 I HN 0.610 nan 8.210 nan 0.000 0.496 122 T N 1.831 116.440 114.554 0.091 0.000 3.312 122 T HA 0.598 4.975 4.350 0.045 0.000 0.251 122 T C 0.129 174.982 174.700 0.255 0.000 1.012 122 T CA -0.391 61.829 62.100 0.200 0.000 0.925 122 T CB -0.237 68.746 68.868 0.192 0.000 1.049 122 T HN 0.686 nan 8.240 nan 0.000 0.583 123 A N 1.583 124.499 122.820 0.159 0.000 2.612 123 A HA 0.763 5.110 4.320 0.045 0.000 0.293 123 A C -3.058 174.573 177.584 0.079 0.000 1.075 123 A CA -1.966 50.130 52.037 0.098 0.000 0.680 123 A CB 1.033 20.076 19.000 0.073 0.000 1.279 123 A HN 0.121 nan 8.150 nan 0.000 0.411 124 P HA 0.252 nan 4.420 nan 0.000 0.266 124 P C 0.403 177.727 177.300 0.040 0.000 1.195 124 P CA 0.633 63.755 63.100 0.036 0.000 0.768 124 P CB 0.594 32.301 31.700 0.011 0.000 0.838 125 G N 2.159 110.983 108.800 0.041 0.000 2.502 125 G HA2 0.308 4.295 3.960 0.045 0.000 0.305 125 G HA3 0.308 4.295 3.960 0.045 0.000 0.305 125 G C -0.508 174.408 174.900 0.027 0.000 1.190 125 G CA -0.747 44.379 45.100 0.043 0.000 0.933 125 G HN 0.337 nan 8.290 nan 0.000 0.503 126 K N 1.027 121.443 120.400 0.027 0.000 2.265 126 K HA 0.444 4.791 4.320 0.045 0.000 0.242 126 K C 0.620 177.231 176.600 0.017 0.000 1.137 126 K CA 0.447 56.743 56.287 0.017 0.000 1.082 126 K CB 0.295 32.803 32.500 0.013 0.000 1.731 126 K HN 1.039 nan 8.250 nan 0.000 0.392 127 G N 1.774 110.582 108.800 0.013 0.000 2.801 127 G HA2 -0.258 3.728 3.960 0.045 0.000 0.686 127 G HA3 -0.258 3.728 3.960 0.045 0.000 0.686 127 G C 0.039 174.950 174.900 0.017 0.000 1.507 127 G CA -0.134 44.972 45.100 0.010 0.000 0.980 127 G HN 0.667 nan 8.290 nan 0.000 0.589 128 D N -1.771 118.637 120.400 0.014 0.000 2.880 128 D HA -0.224 4.443 4.640 0.045 0.000 0.198 128 D C 0.653 176.971 176.300 0.030 0.000 1.059 128 D CA 2.159 56.170 54.000 0.019 0.000 1.019 128 D CB -1.140 39.673 40.800 0.022 0.000 1.112 128 D HN 1.021 nan 8.370 nan 0.000 0.424 129 I N 2.078 122.668 120.570 0.034 0.000 2.312 129 I HA 0.280 4.477 4.170 0.045 0.000 0.290 129 I C -1.892 174.251 176.117 0.045 0.000 1.008 129 I CA -1.711 59.621 61.300 0.053 0.000 1.226 129 I CB 1.534 39.570 38.000 0.060 0.000 1.371 129 I HN -0.164 nan 8.210 nan 0.000 0.468 130 P HA 0.081 nan 4.420 nan 0.000 0.270 130 P C -0.201 177.111 177.300 0.021 0.000 1.242 130 P CA -0.220 62.893 63.100 0.021 0.000 0.768 130 P CB 0.313 32.108 31.700 0.158 0.000 0.820 131 T N 1.494 115.984 114.554 -0.108 0.000 2.913 131 T HA 0.489 4.866 4.350 0.045 0.000 0.287 131 T C -0.657 173.883 174.700 -0.265 0.000 1.008 131 T CA -0.293 61.773 62.100 -0.057 0.000 1.067 131 T CB 0.508 69.356 68.868 -0.034 0.000 0.996 131 T HN 0.261 nan 8.240 nan 0.000 0.513 132 Y N -0.010 120.312 120.300 0.037 0.000 2.492 132 Y HA 0.580 5.156 4.550 0.044 0.000 0.346 132 Y C -0.673 175.237 175.900 0.017 0.000 0.997 132 Y CA -1.128 56.989 58.100 0.029 0.000 1.025 132 Y CB 2.595 41.070 38.460 0.025 0.000 1.263 132 Y HN 0.598 nan 8.280 nan 0.000 0.454 133 V N 3.798 123.806 119.914 0.157 0.000 2.482 133 V HA 0.315 4.462 4.120 0.045 0.000 0.295 133 V C -0.667 175.477 176.094 0.084 0.000 1.026 133 V CA -1.081 61.275 62.300 0.093 0.000 0.856 133 V CB 1.707 33.556 31.823 0.044 0.000 1.001 133 V HN 0.561 nan 8.190 nan 0.000 0.424 134 V N 4.914 124.860 119.914 0.053 0.000 2.540 134 V HA 0.447 4.594 4.120 0.045 0.000 0.297 134 V C 1.490 177.604 176.094 0.033 0.000 1.024 134 V CA 1.667 63.985 62.300 0.031 0.000 1.105 134 V CB 0.242 32.060 31.823 -0.008 0.000 0.938 134 V HN 1.311 nan 8.190 nan 0.000 0.482 135 G N 3.427 112.250 108.800 0.038 0.000 2.232 135 G HA2 -0.229 3.758 3.960 0.045 0.000 0.226 135 G HA3 -0.229 3.758 3.960 0.045 0.000 0.226 135 G C 0.416 175.342 174.900 0.043 0.000 0.996 135 G CA 0.310 45.434 45.100 0.040 0.000 0.626 135 G HN 0.630 nan 8.290 nan 0.000 0.509 136 V N 0.730 120.671 119.914 0.045 0.000 2.840 136 V HA 0.236 4.383 4.120 0.045 0.000 0.234 136 V C 1.572 177.693 176.094 0.046 0.000 1.159 136 V CA 1.990 64.310 62.300 0.034 0.000 1.194 136 V CB 0.128 31.959 31.823 0.012 0.000 0.971 136 V HN 0.757 nan 8.190 nan 0.000 0.494 137 N N -0.073 118.672 118.700 0.076 0.000 2.232 137 N HA 0.005 4.772 4.740 0.045 0.000 0.240 137 N C 1.320 176.970 175.510 0.232 0.000 1.307 137 N CA 0.319 53.432 53.050 0.105 0.000 0.859 137 N CB 0.182 38.688 38.487 0.032 0.000 1.260 137 N HN 0.446 nan 8.380 nan 0.000 0.501 138 E N 2.688 123.012 120.200 0.207 0.000 2.219 138 E HA -0.304 4.073 4.350 0.045 0.000 0.198 138 E C 1.317 178.022 176.600 0.175 0.000 0.998 138 E CA 1.455 57.976 56.400 0.201 0.000 0.818 138 E CB -0.180 29.566 29.700 0.077 0.000 0.741 138 E HN 0.703 nan 8.360 nan 0.000 0.477 139 E N 1.418 121.708 120.200 0.149 0.000 2.171 139 E HA -0.161 4.216 4.350 0.045 0.000 0.197 139 E C 1.966 178.664 176.600 0.163 0.000 0.997 139 E CA 1.575 58.050 56.400 0.125 0.000 0.810 139 E CB -0.827 28.927 29.700 0.089 0.000 0.738 139 E HN 0.365 nan 8.360 nan 0.000 0.467 140 G N 0.401 109.352 108.800 0.251 0.000 2.920 140 G HA2 -0.164 3.823 3.960 0.045 0.000 0.208 140 G HA3 -0.164 3.823 3.960 0.045 0.000 0.208 140 G C 0.129 175.239 174.900 0.350 0.000 1.159 140 G CA -0.224 45.050 45.100 0.289 0.000 0.784 140 G HN 0.356 nan 8.290 nan 0.000 0.535 141 Y N 3.573 123.909 120.300 0.061 0.000 2.637 141 Y HA 0.329 4.906 4.550 0.045 0.000 0.350 141 Y C 0.497 176.369 175.900 -0.047 0.000 1.069 141 Y CA -0.834 57.127 58.100 -0.233 0.000 1.397 141 Y CB -0.212 37.940 38.460 -0.513 0.000 1.163 141 Y HN -0.034 nan 8.280 nan 0.000 0.527 142 T N 5.067 119.362 114.554 -0.433 0.000 2.868 142 T HA 0.007 4.384 4.350 0.045 0.000 0.292 142 T C 0.781 174.994 174.700 -0.811 0.000 1.028 142 T CA -0.173 61.677 62.100 -0.418 0.000 1.059 142 T CB 0.827 69.578 68.868 -0.194 0.000 0.991 142 T HN 0.792 nan 8.240 nan 0.000 0.531 143 H N 1.157 119.926 119.070 -0.501 0.000 2.470 143 H HA 0.214 4.797 4.556 0.045 0.000 0.289 143 H C 2.113 177.327 175.328 -0.191 0.000 1.033 143 H CA 1.328 57.165 56.048 -0.351 0.000 1.331 143 H CB -0.578 29.144 29.762 -0.067 0.000 1.414 143 H HN 0.693 nan 8.280 nan 0.000 0.545 144 A N 0.281 122.929 122.820 -0.288 0.000 2.032 144 A HA -0.154 4.193 4.320 0.045 0.000 0.221 144 A C 0.634 178.098 177.584 -0.200 0.000 1.165 144 A CA 1.244 53.137 52.037 -0.239 0.000 0.645 144 A CB -0.550 18.376 19.000 -0.124 0.000 0.807 144 A HN 0.507 nan 8.150 nan 0.000 0.453 145 D N 0.089 120.372 120.400 -0.195 0.000 2.382 145 D HA 0.240 4.907 4.640 0.045 0.000 0.259 145 D C 1.499 177.791 176.300 -0.013 0.000 1.224 145 D CA 1.012 54.978 54.000 -0.057 0.000 0.894 145 D CB 1.069 41.878 40.800 0.015 0.000 1.127 145 D HN 0.444 nan 8.370 nan 0.000 0.487 146 T N -0.504 114.054 114.554 0.007 0.000 3.031 146 T HA 0.147 4.524 4.350 0.045 0.000 0.254 146 T C 0.756 175.491 174.700 0.058 0.000 1.060 146 T CA 0.171 62.285 62.100 0.024 0.000 1.135 146 T CB 0.250 69.126 68.868 0.015 0.000 0.896 146 T HN 0.159 nan 8.240 nan 0.000 0.472 147 I N 2.459 123.074 120.570 0.074 0.000 2.439 147 I HA 0.524 4.721 4.170 0.045 0.000 0.285 147 I C -0.687 175.502 176.117 0.121 0.000 1.021 147 I CA -1.211 60.140 61.300 0.084 0.000 1.091 147 I CB 1.932 39.980 38.000 0.081 0.000 1.242 147 I HN 0.337 nan 8.210 nan 0.000 0.439 148 I N 1.922 122.565 120.570 0.122 0.000 2.892 148 I HA 0.840 5.037 4.170 0.045 0.000 0.306 148 I C -0.395 175.804 176.117 0.137 0.000 1.078 148 I CA -0.588 60.820 61.300 0.181 0.000 1.032 148 I CB 2.269 40.384 38.000 0.191 0.000 1.229 148 I HN 0.448 nan 8.210 nan 0.000 0.435 149 S N 1.697 117.505 115.700 0.181 0.000 2.689 149 S HA 0.503 5.000 4.470 0.045 0.000 0.306 149 S C -0.187 174.506 174.600 0.154 0.000 1.104 149 S CA -0.508 57.772 58.200 0.135 0.000 0.973 149 S CB 1.698 64.962 63.200 0.107 0.000 1.121 149 S HN 0.821 nan 8.310 nan 0.000 0.523 150 N N 0.568 119.356 118.700 0.148 0.000 2.143 150 N HA 0.497 5.264 4.740 0.045 0.000 0.222 150 N C 0.010 175.657 175.510 0.229 0.000 1.264 150 N CA 0.735 53.889 53.050 0.173 0.000 0.897 150 N CB 0.679 39.238 38.487 0.120 0.000 1.092 150 N HN 1.033 nan 8.380 nan 0.000 0.516 151 A N -0.449 122.465 122.820 0.156 0.000 6.506 151 A HA -0.141 4.206 4.320 0.045 0.000 0.234 151 A C 0.259 177.866 177.584 0.037 0.000 2.257 151 A CA 0.431 52.519 52.037 0.084 0.000 0.695 151 A CB -2.085 16.942 19.000 0.046 0.000 0.929 151 A HN 0.765 nan 8.150 nan 0.000 0.364 152 S N -1.016 114.651 115.700 -0.056 0.000 2.603 152 S HA 0.404 4.901 4.470 0.045 0.000 0.268 152 S C 1.437 175.880 174.600 -0.262 0.000 1.317 152 S CA 0.080 58.170 58.200 -0.183 0.000 1.012 152 S CB 0.806 63.941 63.200 -0.108 0.000 0.926 152 S HN 2.404 nan 8.310 nan 0.000 0.539 153 C N -0.030 119.001 119.300 -0.448 0.000 2.481 153 C HA 0.082 4.569 4.460 0.045 0.000 0.275 153 C C 2.216 177.084 174.990 -0.202 0.000 1.419 153 C CA 0.480 59.327 59.018 -0.286 0.000 1.773 153 C CB -2.163 25.439 27.740 -0.230 0.000 1.862 153 C HN 0.891 nan 8.230 nan 0.000 0.530 154 T N 1.664 116.113 114.554 -0.174 0.000 2.770 154 T HA -0.106 4.271 4.350 0.045 0.000 0.263 154 T C 1.876 176.392 174.700 -0.308 0.000 1.039 154 T CA 2.339 64.246 62.100 -0.322 0.000 1.142 154 T CB -0.700 68.157 68.868 -0.018 0.000 0.868 154 T HN 0.653 nan 8.240 nan 0.000 0.435 155 T N 2.071 116.521 114.554 -0.173 0.000 2.833 155 T HA -0.075 4.302 4.350 0.045 0.000 0.269 155 T C 1.923 176.545 174.700 -0.131 0.000 1.054 155 T CA 1.147 63.164 62.100 -0.139 0.000 1.135 155 T CB -0.456 68.364 68.868 -0.081 0.000 0.869 155 T HN 0.399 nan 8.240 nan 0.000 0.466 156 N N -0.281 118.363 118.700 -0.092 0.000 2.309 156 N HA -0.059 4.708 4.740 0.045 0.000 0.182 156 N C 1.993 177.447 175.510 -0.094 0.000 1.018 156 N CA 0.742 53.778 53.050 -0.024 0.000 0.876 156 N CB -0.151 38.418 38.487 0.138 0.000 0.972 156 N HN 0.407 nan 8.380 nan 0.000 0.434 157 C N -0.626 118.516 119.300 -0.264 0.000 2.492 157 C HA 0.181 4.668 4.460 0.045 0.000 0.279 157 C C 2.262 177.152 174.990 -0.166 0.000 1.335 157 C CA 0.155 59.004 59.018 -0.282 0.000 1.734 157 C CB -0.953 26.290 27.740 -0.828 0.000 2.027 157 C HN 0.448 nan 8.230 nan 0.000 0.496 158 L N 1.846 122.893 121.223 -0.294 0.000 2.168 158 L HA 0.366 4.733 4.340 0.045 0.000 0.203 158 L C 2.606 179.121 176.870 -0.592 0.000 1.078 158 L CA 2.224 56.765 54.840 -0.498 0.000 0.780 158 L CB -1.194 40.646 42.059 -0.365 0.000 0.939 158 L HN 0.302 nan 8.230 nan 0.000 0.451 159 A N 0.537 123.171 122.820 -0.310 0.000 1.908 159 A HA -0.107 4.240 4.320 0.045 0.000 0.218 159 A C -0.012 177.469 177.584 -0.172 0.000 1.181 159 A CA 1.974 53.880 52.037 -0.218 0.000 0.627 159 A CB -2.040 16.889 19.000 -0.119 0.000 0.818 159 A HN 0.435 nan 8.150 nan 0.000 0.445 160 P HA -0.183 nan 4.420 nan 0.000 0.214 160 P C 1.489 178.835 177.300 0.078 0.000 1.163 160 P CA 1.640 64.746 63.100 0.010 0.000 0.883 160 P CB -0.280 31.457 31.700 0.062 0.000 0.788 161 F N -2.070 117.879 119.950 -0.002 0.000 2.367 161 F HA 0.043 4.596 4.527 0.044 0.000 0.298 161 F C 1.733 177.660 175.800 0.212 0.000 1.094 161 F CA 0.367 58.424 58.000 0.095 0.000 1.409 161 F CB -1.780 37.064 39.000 -0.259 0.000 1.064 161 F HN -0.316 nan 8.300 nan 0.000 0.528 162 V N 1.327 121.039 119.914 -0.337 0.000 2.392 162 V HA -0.302 3.845 4.120 0.045 0.000 0.249 162 V C 2.720 178.820 176.094 0.009 0.000 1.059 162 V CA 2.241 64.444 62.300 -0.161 0.000 1.051 162 V CB -0.774 30.878 31.823 -0.285 0.000 0.658 162 V HN 0.432 nan 8.190 nan 0.000 0.455 163 K N -0.052 120.355 120.400 0.011 0.000 1.978 163 K HA -0.194 4.153 4.320 0.045 0.000 0.214 163 K C 2.116 178.774 176.600 0.097 0.000 1.049 163 K CA 2.106 58.420 56.287 0.044 0.000 0.939 163 K CB -0.375 32.150 32.500 0.040 0.000 0.721 163 K HN 0.306 nan 8.250 nan 0.000 0.441 164 V N 2.008 122.032 119.914 0.183 0.000 2.250 164 V HA -0.321 3.826 4.120 0.045 0.000 0.250 164 V C 2.449 178.637 176.094 0.157 0.000 1.060 164 V CA 2.005 64.423 62.300 0.198 0.000 1.030 164 V CB -0.481 31.577 31.823 0.392 0.000 0.643 164 V HN 0.350 nan 8.190 nan 0.000 0.445 165 L N -0.113 121.275 121.223 0.275 0.000 2.012 165 L HA -0.237 4.130 4.340 0.045 0.000 0.210 165 L C 2.458 179.448 176.870 0.200 0.000 1.073 165 L CA 2.192 57.211 54.840 0.300 0.000 0.748 165 L CB -0.678 41.562 42.059 0.301 0.000 0.891 165 L HN 0.423 nan 8.230 nan 0.000 0.431 166 D N -0.552 119.916 120.400 0.114 0.000 2.097 166 D HA -0.238 4.428 4.640 0.045 0.000 0.195 166 D C 2.193 178.502 176.300 0.015 0.000 0.989 166 D CA 1.279 55.314 54.000 0.059 0.000 0.827 166 D CB 0.064 40.882 40.800 0.030 0.000 0.966 166 D HN 0.106 nan 8.370 nan 0.000 0.456 167 Q N -0.191 119.606 119.800 -0.005 0.000 2.112 167 Q HA -0.101 4.266 4.340 0.045 0.000 0.206 167 Q C 1.867 177.787 176.000 -0.132 0.000 0.987 167 Q CA 1.691 57.464 55.803 -0.051 0.000 0.858 167 Q CB 0.150 28.864 28.738 -0.040 0.000 0.905 167 Q HN 0.228 nan 8.270 nan 0.000 0.420 168 K N -2.173 118.089 120.400 -0.230 0.000 2.313 168 K HA 0.101 4.448 4.320 0.045 0.000 0.197 168 K C 0.921 177.041 176.600 -0.800 0.000 1.061 168 K CA 0.478 56.424 56.287 -0.568 0.000 0.980 168 K CB 0.537 32.557 32.500 -0.801 0.000 0.888 168 K HN 0.164 nan 8.250 nan 0.000 0.502 169 F N -0.070 119.844 119.950 -0.061 0.000 2.747 169 F HA 0.282 4.836 4.527 0.045 0.000 0.305 169 F C 0.614 176.395 175.800 -0.031 0.000 1.065 169 F CA -0.022 57.945 58.000 -0.054 0.000 1.230 169 F CB 0.931 39.889 39.000 -0.071 0.000 1.027 169 F HN -0.015 nan 8.300 nan 0.000 0.607 170 G N 2.630 111.508 108.800 0.129 0.000 2.929 170 G HA2 -0.214 3.773 3.960 0.045 0.000 0.335 170 G HA3 -0.214 3.773 3.960 0.045 0.000 0.335 170 G C -0.405 174.542 174.900 0.077 0.000 1.054 170 G CA -0.811 44.330 45.100 0.069 0.000 1.067 170 G HN 0.215 nan 8.290 nan 0.000 0.472 171 I N 2.045 122.655 120.570 0.067 0.000 2.683 171 I HA 0.087 4.284 4.170 0.045 0.000 0.286 171 I C 1.822 177.957 176.117 0.030 0.000 1.175 171 I CA 0.013 61.343 61.300 0.049 0.000 1.429 171 I CB 0.574 38.597 38.000 0.039 0.000 1.371 171 I HN 0.478 nan 8.210 nan 0.000 0.569 172 I N 5.617 126.203 120.570 0.026 0.000 2.685 172 I HA 0.052 4.249 4.170 0.045 0.000 0.251 172 I C 0.582 176.706 176.117 0.010 0.000 1.102 172 I CA 0.549 61.859 61.300 0.017 0.000 1.442 172 I CB 0.058 38.069 38.000 0.017 0.000 1.194 172 I HN 0.590 nan 8.210 nan 0.000 0.448 173 K N 0.304 120.710 120.400 0.010 0.000 2.555 173 K HA 0.755 5.102 4.320 0.045 0.000 0.279 173 K C -0.897 175.707 176.600 0.007 0.000 0.986 173 K CA -0.935 55.356 56.287 0.006 0.000 0.880 173 K CB 2.395 34.897 32.500 0.004 0.000 1.474 173 K HN 0.068 nan 8.250 nan 0.000 0.433 174 G N -0.218 108.584 108.800 0.004 0.000 2.387 174 G HA2 0.479 4.466 3.960 0.045 0.000 0.294 174 G HA3 0.479 4.466 3.960 0.045 0.000 0.294 174 G C -1.756 173.145 174.900 0.001 0.000 1.509 174 G CA -0.157 44.947 45.100 0.006 0.000 0.806 174 G HN 0.710 nan 8.290 nan 0.000 0.546 175 T N -0.695 113.862 114.554 0.005 0.000 2.868 175 T HA 0.753 5.130 4.350 0.045 0.000 0.306 175 T C -1.150 173.554 174.700 0.007 0.000 1.224 175 T CA -0.428 61.674 62.100 0.002 0.000 1.012 175 T CB 1.791 70.661 68.868 0.003 0.000 1.221 175 T HN 1.609 nan 8.240 nan 0.000 0.499 176 M N 2.924 122.527 119.600 0.006 0.000 2.373 176 M HA 0.424 4.930 4.480 0.045 0.000 0.290 176 M C -1.999 174.311 176.300 0.016 0.000 1.143 176 M CA -0.234 55.074 55.300 0.013 0.000 0.949 176 M CB 1.724 34.330 32.600 0.010 0.000 1.756 176 M HN 0.678 nan 8.290 nan 0.000 0.494 177 T N 2.489 117.055 114.554 0.020 0.000 2.823 177 T HA 0.489 4.866 4.350 0.045 0.000 0.279 177 T C -0.442 174.284 174.700 0.044 0.000 0.998 177 T CA -0.285 61.831 62.100 0.026 0.000 0.994 177 T CB 1.408 70.285 68.868 0.015 0.000 0.960 177 T HN 0.651 nan 8.240 nan 0.000 0.448 178 T N 2.895 117.494 114.554 0.075 0.000 3.149 178 T HA 0.273 4.650 4.350 0.045 0.000 0.373 178 T C 0.089 174.867 174.700 0.130 0.000 1.364 178 T CA -0.614 61.564 62.100 0.131 0.000 1.110 178 T CB -0.498 68.505 68.868 0.224 0.000 1.127 178 T HN 0.583 nan 8.240 nan 0.000 0.576 179 T N 6.187 120.780 114.554 0.064 0.000 2.708 179 T HA 0.032 4.409 4.350 0.045 0.000 0.271 179 T C -0.200 174.533 174.700 0.056 0.000 0.985 179 T CA 0.324 62.456 62.100 0.053 0.000 1.229 179 T CB -0.452 68.415 68.868 -0.001 0.000 0.934 179 T HN 0.569 nan 8.240 nan 0.000 0.522 180 H N 1.931 121.007 119.070 0.010 0.000 2.589 180 H HA 0.335 4.916 4.556 0.041 0.000 0.351 180 H C -0.219 175.103 175.328 -0.010 0.000 1.074 180 H CA -0.559 55.483 56.048 -0.010 0.000 1.203 180 H CB 1.739 31.522 29.762 0.035 0.000 1.558 180 H HN 0.481 nan 8.280 nan 0.000 0.522 181 S N 3.642 119.354 115.700 0.021 0.000 2.558 181 S HA 0.011 4.508 4.470 0.045 0.000 0.288 181 S C -0.192 174.499 174.600 0.152 0.000 1.318 181 S CA -0.231 57.974 58.200 0.008 0.000 1.056 181 S CB -0.200 62.906 63.200 -0.157 0.000 0.853 181 S HN 0.450 nan 8.310 nan 0.000 0.505 182 Y N 1.318 121.689 120.300 0.118 0.000 2.459 182 Y HA 0.523 5.079 4.550 0.009 0.000 0.349 182 Y C 0.637 176.592 175.900 0.091 0.000 1.266 182 Y CA -0.537 57.616 58.100 0.088 0.000 1.483 182 Y CB -0.075 38.416 38.460 0.052 0.000 1.362 182 Y HN 0.424 nan 8.280 nan 0.000 0.628 183 T N 0.539 115.279 114.554 0.311 0.000 2.896 183 T HA 0.452 4.829 4.350 0.045 0.000 0.297 183 T C 1.068 175.881 174.700 0.188 0.000 1.108 183 T CA -0.202 62.004 62.100 0.178 0.000 1.004 183 T CB 1.096 70.008 68.868 0.073 0.000 1.159 183 T HN 1.012 nan 8.240 nan 0.000 0.499 184 G N 1.786 110.672 108.800 0.142 0.000 2.503 184 G HA2 -0.227 3.760 3.960 0.045 0.000 0.221 184 G HA3 -0.227 3.760 3.960 0.045 0.000 0.221 184 G C 1.159 176.128 174.900 0.116 0.000 1.131 184 G CA 1.523 46.700 45.100 0.129 0.000 0.756 184 G HN 0.896 nan 8.290 nan 0.000 0.572 185 D N 0.005 120.473 120.400 0.114 0.000 2.323 185 D HA -0.017 4.650 4.640 0.045 0.000 0.209 185 D C 1.236 177.659 176.300 0.206 0.000 0.973 185 D CA 0.097 54.170 54.000 0.122 0.000 0.874 185 D CB -0.279 40.589 40.800 0.113 0.000 0.930 185 D HN 0.360 nan 8.370 nan 0.000 0.521 186 Q N 0.070 119.973 119.800 0.171 0.000 2.584 186 Q HA 0.187 4.554 4.340 0.045 0.000 0.218 186 Q C -0.049 176.009 176.000 0.097 0.000 1.079 186 Q CA -0.137 55.739 55.803 0.123 0.000 1.008 186 Q CB 0.722 29.495 28.738 0.057 0.000 1.267 186 Q HN -0.043 nan 8.270 nan 0.000 0.586 187 R N 1.404 121.932 120.500 0.047 0.000 2.294 187 R HA 0.130 4.497 4.340 0.045 0.000 0.319 187 R C 0.639 176.919 176.300 -0.032 0.000 0.984 187 R CA -0.402 55.717 56.100 0.031 0.000 0.861 187 R CB 0.817 31.145 30.300 0.046 0.000 1.104 187 R HN 0.566 nan 8.270 nan 0.000 0.451 188 L N 3.136 124.340 121.223 -0.032 0.000 1.994 188 L HA 0.003 4.370 4.340 0.045 0.000 0.208 188 L C 0.303 177.141 176.870 -0.054 0.000 1.071 188 L CA 2.023 56.826 54.840 -0.063 0.000 0.745 188 L CB 0.005 42.043 42.059 -0.036 0.000 0.892 188 L HN 0.436 nan 8.230 nan 0.000 0.431 189 L N -0.547 120.660 121.223 -0.027 0.000 2.319 189 L HA 0.318 4.685 4.340 0.045 0.000 0.267 189 L C -0.675 176.188 176.870 -0.012 0.000 1.011 189 L CA -1.317 53.510 54.840 -0.022 0.000 0.818 189 L CB 1.274 43.324 42.059 -0.015 0.000 1.316 189 L HN -0.120 nan 8.230 nan 0.000 0.432 190 D N 2.267 122.659 120.400 -0.013 0.000 2.479 190 D HA 0.353 5.020 4.640 0.045 0.000 0.257 190 D C -0.074 176.229 176.300 0.005 0.000 1.230 190 D CA 0.668 54.664 54.000 -0.006 0.000 0.912 190 D CB 0.614 41.408 40.800 -0.009 0.000 1.130 190 D HN 0.653 nan 8.370 nan 0.000 0.515 191 A N 1.854 124.685 122.820 0.018 0.000 2.564 191 A HA 0.582 4.929 4.320 0.045 0.000 0.291 191 A C -0.262 177.353 177.584 0.052 0.000 1.102 191 A CA -0.808 51.245 52.037 0.028 0.000 0.660 191 A CB 1.140 20.154 19.000 0.024 0.000 1.283 191 A HN 0.266 nan 8.150 nan 0.000 0.430 192 S N 0.692 116.419 115.700 0.045 0.000 2.575 192 S HA 0.384 4.881 4.470 0.045 0.000 0.295 192 S C -0.321 174.340 174.600 0.102 0.000 1.267 192 S CA 0.519 58.751 58.200 0.054 0.000 1.074 192 S CB -0.401 62.812 63.200 0.022 0.000 0.829 192 S HN 0.978 nan 8.310 nan 0.000 0.497 193 H N 3.024 122.090 119.070 -0.006 0.000 3.140 193 H HA 0.200 4.783 4.556 0.045 0.000 0.336 193 H C 0.494 175.819 175.328 -0.006 0.000 1.142 193 H CA -0.529 55.515 56.048 -0.006 0.000 1.308 193 H CB 0.902 30.661 29.762 -0.006 0.000 1.970 193 H HN 0.743 nan 8.280 nan 0.000 0.521 194 R N 1.754 122.362 120.500 0.180 0.000 2.117 194 R HA -0.129 4.238 4.340 0.045 0.000 0.243 194 R C -0.090 176.317 176.300 0.179 0.000 1.143 194 R CA 1.761 57.946 56.100 0.142 0.000 0.968 194 R CB 0.051 30.390 30.300 0.065 0.000 0.863 194 R HN 0.381 nan 8.270 nan 0.000 0.444 195 D N 0.120 120.706 120.400 0.311 0.000 2.339 195 D HA 0.029 4.696 4.640 0.045 0.000 0.241 195 D C 0.932 177.208 176.300 -0.040 0.000 1.183 195 D CA -0.067 53.965 54.000 0.054 0.000 0.859 195 D CB 1.008 41.773 40.800 -0.059 0.000 1.067 195 D HN 0.185 nan 8.370 nan 0.000 0.484 196 L N 3.773 124.986 121.223 -0.017 0.000 2.265 196 L HA -0.107 4.260 4.340 0.045 0.000 0.215 196 L C 2.379 179.209 176.870 -0.066 0.000 1.117 196 L CA 0.553 55.377 54.840 -0.027 0.000 0.782 196 L CB -0.130 41.924 42.059 -0.009 0.000 0.914 196 L HN 0.312 nan 8.230 nan 0.000 0.441 197 R N 0.062 120.509 120.500 -0.087 0.000 2.092 197 R HA -0.111 4.256 4.340 0.045 0.000 0.231 197 R C 2.084 178.289 176.300 -0.159 0.000 1.119 197 R CA 1.024 57.066 56.100 -0.097 0.000 0.970 197 R CB -0.345 29.908 30.300 -0.078 0.000 0.864 197 R HN 0.266 nan 8.270 nan 0.000 0.440 198 R N 0.311 120.628 120.500 -0.305 0.000 2.300 198 R HA 0.177 4.543 4.340 0.045 0.000 0.199 198 R C 1.699 177.717 176.300 -0.471 0.000 0.920 198 R CA 0.457 56.258 56.100 -0.499 0.000 1.046 198 R CB 0.180 29.933 30.300 -0.912 0.000 0.984 198 R HN 0.153 nan 8.270 nan 0.000 0.493 199 A N 0.595 123.262 122.820 -0.255 0.000 2.172 199 A HA -0.003 4.344 4.320 0.045 0.000 0.216 199 A C 0.352 177.917 177.584 -0.032 0.000 1.154 199 A CA 0.719 52.736 52.037 -0.034 0.000 0.701 199 A CB -0.018 18.994 19.000 0.021 0.000 0.789 199 A HN 0.009 nan 8.150 nan 0.000 0.465 200 R N -0.411 120.047 120.500 -0.068 0.000 2.474 200 R HA 0.543 4.910 4.340 0.045 0.000 0.295 200 R C 0.108 176.376 176.300 -0.054 0.000 0.980 200 R CA -0.049 56.022 56.100 -0.049 0.000 0.934 200 R CB 0.526 30.798 30.300 -0.048 0.000 1.101 200 R HN 0.196 nan 8.270 nan 0.000 0.469 201 A N 1.820 124.611 122.820 -0.048 0.000 2.589 201 A HA 0.042 4.389 4.320 0.045 0.000 0.259 201 A C 1.347 178.874 177.584 -0.095 0.000 1.000 201 A CA 0.970 52.967 52.037 -0.066 0.000 0.847 201 A CB -0.157 18.811 19.000 -0.054 0.000 0.885 201 A HN 0.883 nan 8.150 nan 0.000 0.508 202 A N 2.186 124.914 122.820 -0.153 0.000 1.970 202 A HA -0.019 4.328 4.320 0.045 0.000 0.216 202 A C 1.881 179.304 177.584 -0.267 0.000 1.170 202 A CA 1.705 53.609 52.037 -0.220 0.000 0.645 202 A CB -0.487 18.302 19.000 -0.351 0.000 0.816 202 A HN 0.933 nan 8.150 nan 0.000 0.447 203 C N -0.708 118.431 119.300 -0.268 0.000 2.618 203 C HA 0.324 4.811 4.460 0.045 0.000 0.264 203 C C 1.859 176.805 174.990 -0.075 0.000 1.334 203 C CA 0.157 59.057 59.018 -0.197 0.000 1.731 203 C CB -1.241 26.391 27.740 -0.180 0.000 1.852 203 C HN 0.575 nan 8.230 nan 0.000 0.566 204 L N -0.289 120.896 121.223 -0.063 0.000 2.731 204 L HA 0.242 4.609 4.340 0.045 0.000 0.240 204 L C -0.330 176.531 176.870 -0.015 0.000 1.120 204 L CA 0.437 55.259 54.840 -0.030 0.000 0.913 204 L CB -0.234 41.807 42.059 -0.030 0.000 1.213 204 L HN 0.249 nan 8.230 nan 0.000 0.515 205 N N -0.012 118.678 118.700 -0.017 0.000 2.258 205 N HA 0.430 5.197 4.740 0.045 0.000 0.299 205 N C -0.692 174.826 175.510 0.014 0.000 1.047 205 N CA -0.499 52.547 53.050 -0.007 0.000 0.814 205 N CB 2.360 40.835 38.487 -0.021 0.000 1.413 205 N HN -0.024 nan 8.380 nan 0.000 0.478 206 I N 2.187 122.768 120.570 0.019 0.000 2.483 206 I HA 0.080 4.276 4.170 0.045 0.000 0.291 206 I C -0.508 175.617 176.117 0.013 0.000 1.112 206 I CA -0.157 61.158 61.300 0.026 0.000 1.350 206 I CB -0.035 37.980 38.000 0.025 0.000 1.419 206 I HN 0.115 nan 8.210 nan 0.000 0.523 207 V N 9.227 129.149 119.914 0.014 0.000 2.347 207 V HA 0.309 4.456 4.120 0.045 0.000 0.280 207 V C -2.133 173.959 176.094 -0.003 0.000 1.021 207 V CA -1.827 60.470 62.300 -0.006 0.000 0.847 207 V CB 1.359 33.168 31.823 -0.024 0.000 0.990 207 V HN 0.526 nan 8.190 nan 0.000 0.444 208 P HA 0.484 nan 4.420 nan 0.000 0.275 208 P C -0.488 176.799 177.300 -0.022 0.000 1.227 208 P CA 0.019 63.114 63.100 -0.008 0.000 0.781 208 P CB 0.847 32.542 31.700 -0.008 0.000 0.906 209 T N -0.850 113.693 114.554 -0.018 0.000 2.821 209 T HA 0.446 4.823 4.350 0.045 0.000 0.306 209 T C -0.453 174.236 174.700 -0.018 0.000 1.313 209 T CA -0.854 61.230 62.100 -0.028 0.000 1.012 209 T CB 0.883 69.725 68.868 -0.042 0.000 1.298 209 T HN 0.371 nan 8.240 nan 0.000 0.502 210 S N 0.479 116.168 115.700 -0.019 0.000 2.576 210 S HA 0.512 5.009 4.470 0.045 0.000 0.276 210 S C 0.005 174.594 174.600 -0.019 0.000 1.339 210 S CA -0.421 57.770 58.200 -0.014 0.000 1.039 210 S CB 0.839 64.033 63.200 -0.011 0.000 0.902 210 S HN 0.857 nan 8.310 nan 0.000 0.516 211 T N 1.498 116.044 114.554 -0.014 0.000 2.841 211 T HA 0.588 4.965 4.350 0.045 0.000 0.283 211 T C 1.242 175.932 174.700 -0.018 0.000 1.000 211 T CA -0.136 61.955 62.100 -0.016 0.000 0.977 211 T CB 0.938 69.806 68.868 0.002 0.000 0.979 211 T HN 0.825 nan 8.240 nan 0.000 0.446 212 G N 2.179 110.966 108.800 -0.023 0.000 2.511 212 G HA2 0.102 4.089 3.960 0.045 0.000 0.217 212 G HA3 0.102 4.089 3.960 0.045 0.000 0.217 212 G C 1.726 176.608 174.900 -0.030 0.000 1.133 212 G CA 0.757 45.843 45.100 -0.024 0.000 0.792 212 G HN 0.935 nan 8.290 nan 0.000 0.539 213 A N 1.188 123.989 122.820 -0.033 0.000 1.997 213 A HA 0.105 4.452 4.320 0.045 0.000 0.221 213 A C 2.729 180.279 177.584 -0.056 0.000 1.172 213 A CA 2.411 54.419 52.037 -0.048 0.000 0.645 213 A CB -0.610 18.362 19.000 -0.046 0.000 0.813 213 A HN 0.694 nan 8.150 nan 0.000 0.454 214 A N -0.224 122.570 122.820 -0.043 0.000 1.840 214 A HA -0.068 4.279 4.320 0.045 0.000 0.214 214 A C 2.087 179.645 177.584 -0.044 0.000 1.198 214 A CA 1.573 53.582 52.037 -0.046 0.000 0.608 214 A CB -0.431 18.550 19.000 -0.031 0.000 0.839 214 A HN 0.520 nan 8.150 nan 0.000 0.443 215 K N 0.155 120.535 120.400 -0.034 0.000 2.057 215 K HA -0.042 4.305 4.320 0.045 0.000 0.207 215 K C 2.204 178.782 176.600 -0.037 0.000 1.049 215 K CA 1.131 57.399 56.287 -0.031 0.000 0.931 215 K CB -0.390 32.096 32.500 -0.024 0.000 0.714 215 K HN 0.410 nan 8.250 nan 0.000 0.440 216 A N 1.335 124.132 122.820 -0.039 0.000 1.986 216 A HA -0.159 4.188 4.320 0.045 0.000 0.220 216 A C 2.404 179.956 177.584 -0.054 0.000 1.171 216 A CA 1.537 53.549 52.037 -0.042 0.000 0.640 216 A CB -0.815 18.160 19.000 -0.041 0.000 0.811 216 A HN 0.091 nan 8.150 nan 0.000 0.451 217 V N -0.199 119.676 119.914 -0.065 0.000 2.287 217 V HA -0.318 3.829 4.120 0.045 0.000 0.248 217 V C 3.059 179.114 176.094 -0.065 0.000 1.053 217 V CA 2.043 64.296 62.300 -0.077 0.000 1.027 217 V CB -1.232 30.532 31.823 -0.098 0.000 0.646 217 V HN 0.653 nan 8.190 nan 0.000 0.447 218 A N -0.530 122.257 122.820 -0.054 0.000 1.986 218 A HA -0.234 4.113 4.320 0.045 0.000 0.220 218 A C 2.096 179.651 177.584 -0.050 0.000 1.171 218 A CA 1.965 53.975 52.037 -0.046 0.000 0.640 218 A CB -0.585 18.393 19.000 -0.036 0.000 0.811 218 A HN 0.446 nan 8.150 nan 0.000 0.451 219 L N -0.502 120.688 121.223 -0.054 0.000 2.127 219 L HA -0.155 4.211 4.340 0.045 0.000 0.211 219 L C 2.422 179.239 176.870 -0.089 0.000 1.089 219 L CA 2.087 56.887 54.840 -0.066 0.000 0.757 219 L CB -0.296 41.724 42.059 -0.064 0.000 0.899 219 L HN 0.475 nan 8.230 nan 0.000 0.434 220 V N -5.380 114.485 119.914 -0.082 0.000 3.661 220 V HA 0.236 4.383 4.120 0.045 0.000 0.271 220 V C 0.784 176.842 176.094 -0.061 0.000 1.315 220 V CA -0.019 62.228 62.300 -0.088 0.000 1.072 220 V CB 0.101 31.878 31.823 -0.077 0.000 0.830 220 V HN 0.091 nan 8.190 nan 0.000 0.443 221 L N 1.403 122.594 121.223 -0.054 0.000 2.488 221 L HA 0.441 4.808 4.340 0.045 0.000 0.250 221 L C -1.960 174.888 176.870 -0.036 0.000 1.280 221 L CA -1.318 53.497 54.840 -0.041 0.000 0.929 221 L CB 1.856 43.889 42.059 -0.043 0.000 1.200 221 L HN 0.065 nan 8.230 nan 0.000 0.495 222 P HA -0.178 nan 4.420 nan 0.000 0.219 222 P C 1.244 178.531 177.300 -0.023 0.000 1.146 222 P CA 1.114 64.196 63.100 -0.030 0.000 0.808 222 P CB 0.110 31.794 31.700 -0.027 0.000 0.779 223 N N -0.328 118.361 118.700 -0.019 0.000 2.513 223 N HA -0.136 4.631 4.740 0.045 0.000 0.187 223 N C 0.582 176.084 175.510 -0.014 0.000 1.056 223 N CA 0.619 53.660 53.050 -0.014 0.000 0.907 223 N CB -0.116 38.365 38.487 -0.010 0.000 0.954 223 N HN 0.056 nan 8.380 nan 0.000 0.445 224 L N 1.125 122.337 121.223 -0.020 0.000 2.769 224 L HA 0.226 4.593 4.340 0.045 0.000 0.240 224 L C 0.408 177.265 176.870 -0.022 0.000 1.163 224 L CA 0.108 54.936 54.840 -0.021 0.000 0.962 224 L CB -0.377 41.665 42.059 -0.029 0.000 1.258 224 L HN -0.063 nan 8.230 nan 0.000 0.513 225 K N 0.594 120.982 120.400 -0.020 0.000 2.491 225 K HA 0.162 4.509 4.320 0.045 0.000 0.279 225 K C 1.205 177.795 176.600 -0.016 0.000 1.026 225 K CA 0.953 57.229 56.287 -0.019 0.000 1.070 225 K CB 0.080 32.569 32.500 -0.017 0.000 0.887 225 K HN 0.358 nan 8.250 nan 0.000 0.481 226 G N 3.680 112.470 108.800 -0.016 0.000 2.321 226 G HA2 -0.313 3.674 3.960 0.045 0.000 0.287 226 G HA3 -0.313 3.674 3.960 0.045 0.000 0.287 226 G C 0.421 175.314 174.900 -0.011 0.000 1.018 226 G CA 1.000 46.092 45.100 -0.013 0.000 0.855 226 G HN 0.797 nan 8.290 nan 0.000 0.507 227 K N -1.382 119.010 120.400 -0.013 0.000 2.360 227 K HA 0.416 4.763 4.320 0.045 0.000 0.196 227 K C 0.846 177.440 176.600 -0.011 0.000 1.049 227 K CA 0.192 56.473 56.287 -0.010 0.000 1.049 227 K CB 0.502 32.997 32.500 -0.008 0.000 0.881 227 K HN 0.406 nan 8.250 nan 0.000 0.542 228 L N 1.578 122.791 121.223 -0.017 0.000 2.370 228 L HA 0.379 4.745 4.340 0.045 0.000 0.266 228 L C -0.965 175.894 176.870 -0.018 0.000 1.002 228 L CA -1.196 53.632 54.840 -0.019 0.000 0.818 228 L CB 1.877 43.917 42.059 -0.032 0.000 1.325 228 L HN 0.095 nan 8.230 nan 0.000 0.418 229 N N 0.333 119.025 118.700 -0.014 0.000 2.525 229 N HA 0.869 5.636 4.740 0.045 0.000 0.270 229 N C -0.873 174.631 175.510 -0.009 0.000 1.321 229 N CA -0.619 52.424 53.050 -0.012 0.000 0.797 229 N CB 2.264 40.746 38.487 -0.008 0.000 1.529 229 N HN 0.688 nan 8.380 nan 0.000 0.491 230 G N -1.246 107.550 108.800 -0.007 0.000 2.682 230 G HA2 0.718 4.705 3.960 0.045 0.000 0.290 230 G HA3 0.718 4.705 3.960 0.045 0.000 0.290 230 G C -1.455 173.446 174.900 0.002 0.000 1.425 230 G CA -0.859 44.240 45.100 -0.001 0.000 0.807 230 G HN 0.945 nan 8.290 nan 0.000 0.482 231 I N -2.829 117.746 120.570 0.010 0.000 3.006 231 I HA 0.905 5.102 4.170 0.045 0.000 0.306 231 I C -0.240 175.892 176.117 0.024 0.000 1.250 231 I CA -1.462 59.845 61.300 0.011 0.000 0.996 231 I CB 2.155 40.159 38.000 0.008 0.000 1.261 231 I HN 0.875 nan 8.210 nan 0.000 0.442 232 A N 4.139 126.973 122.820 0.023 0.000 2.356 232 A HA 0.931 5.278 4.320 0.045 0.000 0.323 232 A C -1.040 176.567 177.584 0.038 0.000 1.119 232 A CA -0.716 51.348 52.037 0.045 0.000 0.790 232 A CB 1.446 20.466 19.000 0.032 0.000 1.273 232 A HN 0.729 nan 8.150 nan 0.000 0.452 233 L N 2.944 124.205 121.223 0.062 0.000 2.342 233 L HA 0.409 4.776 4.340 0.045 0.000 0.276 233 L C -0.024 176.898 176.870 0.086 0.000 0.997 233 L CA -0.717 54.155 54.840 0.054 0.000 0.838 233 L CB 1.346 43.432 42.059 0.045 0.000 1.224 233 L HN 0.716 nan 8.230 nan 0.000 0.416 234 R N 2.876 123.421 120.500 0.075 0.000 2.442 234 R HA 0.399 4.766 4.340 0.045 0.000 0.291 234 R C -0.265 176.108 176.300 0.122 0.000 1.069 234 R CA -0.262 55.908 56.100 0.116 0.000 1.022 234 R CB 1.185 31.539 30.300 0.091 0.000 0.976 234 R HN 0.472 nan 8.270 nan 0.000 0.443 235 V N -0.312 119.697 119.914 0.158 0.000 3.001 235 V HA 0.468 4.615 4.120 0.045 0.000 0.314 235 V C -2.478 173.763 176.094 0.245 0.000 1.099 235 V CA -2.756 59.633 62.300 0.149 0.000 0.989 235 V CB 2.232 34.120 31.823 0.108 0.000 1.040 235 V HN 0.490 nan 8.190 nan 0.000 0.434 236 P HA 0.207 nan 4.420 nan 0.000 0.228 236 P C -0.035 177.440 177.300 0.292 0.000 1.748 236 P CA 0.311 63.614 63.100 0.339 0.000 0.909 236 P CB -0.897 30.893 31.700 0.149 0.000 1.882 237 T N -3.167 111.496 114.554 0.181 0.000 2.856 237 T HA 0.436 4.813 4.350 0.045 0.000 0.283 237 T C -2.075 172.475 174.700 -0.249 0.000 1.008 237 T CA -2.507 59.607 62.100 0.023 0.000 0.997 237 T CB 2.251 71.123 68.868 0.007 0.000 0.992 237 T HN -0.158 nan 8.240 nan 0.000 0.454 238 P HA 0.097 nan 4.420 nan 0.000 0.224 238 P C 0.070 177.133 177.300 -0.396 0.000 1.157 238 P CA 0.676 63.421 63.100 -0.592 0.000 0.799 238 P CB 0.084 31.637 31.700 -0.245 0.000 0.809 239 N N -1.682 116.884 118.700 -0.224 0.000 2.935 239 N HA 0.296 5.063 4.740 0.045 0.000 0.248 239 N C -1.952 173.487 175.510 -0.119 0.000 1.276 239 N CA -0.346 52.615 53.050 -0.147 0.000 0.906 239 N CB 1.139 39.571 38.487 -0.091 0.000 1.564 239 N HN -0.267 nan 8.380 nan 0.000 0.500 240 V N 0.281 120.112 119.914 -0.138 0.000 3.284 240 V HA -0.094 4.053 4.120 0.045 0.000 0.470 240 V C -0.686 175.287 176.094 -0.202 0.000 0.682 240 V CA 0.213 62.435 62.300 -0.130 0.000 2.009 240 V CB -1.642 30.173 31.823 -0.014 0.000 2.467 240 V HN 0.723 nan 8.190 nan 0.000 0.498 241 S N 2.523 117.949 115.700 -0.457 0.000 2.599 241 S HA 0.911 5.408 4.470 0.045 0.000 0.294 241 S C -0.451 173.872 174.600 -0.461 0.000 1.094 241 S CA -0.171 57.639 58.200 -0.649 0.000 0.931 241 S CB 2.550 64.870 63.200 -1.467 0.000 1.093 241 S HN 1.808 nan 8.310 nan 0.000 0.488 242 V N 2.213 121.976 119.914 -0.251 0.000 2.789 242 V HA 0.847 4.994 4.120 0.045 0.000 0.311 242 V C -0.825 175.248 176.094 -0.036 0.000 1.073 242 V CA -0.670 61.489 62.300 -0.235 0.000 0.921 242 V CB 1.755 33.216 31.823 -0.604 0.000 1.009 242 V HN 0.804 nan 8.190 nan 0.000 0.426 243 V N 3.317 123.249 119.914 0.030 0.000 2.472 243 V HA 0.747 4.894 4.120 0.045 0.000 0.290 243 V C -0.657 175.423 176.094 -0.023 0.000 1.037 243 V CA -0.096 62.249 62.300 0.075 0.000 0.908 243 V CB 1.630 33.551 31.823 0.163 0.000 0.985 243 V HN 1.015 nan 8.190 nan 0.000 0.454 244 D N 4.828 125.227 120.400 -0.003 0.000 2.434 244 D HA 0.336 5.003 4.640 0.045 0.000 0.275 244 D C -0.877 175.433 176.300 0.016 0.000 1.172 244 D CA -0.274 53.707 54.000 -0.031 0.000 0.916 244 D CB 1.030 41.801 40.800 -0.049 0.000 1.041 244 D HN 0.736 nan 8.370 nan 0.000 0.501 245 L N 3.356 124.615 121.223 0.060 0.000 2.264 245 L HA 0.566 4.933 4.340 0.045 0.000 0.289 245 L C -1.380 175.530 176.870 0.067 0.000 1.044 245 L CA -0.498 54.395 54.840 0.089 0.000 0.807 245 L CB 1.547 43.718 42.059 0.188 0.000 1.192 245 L HN 0.046 nan 8.230 nan 0.000 0.425 246 V N 6.331 126.269 119.914 0.039 0.000 2.384 246 V HA 0.637 4.783 4.120 0.045 0.000 0.287 246 V C -0.182 175.927 176.094 0.026 0.000 1.020 246 V CA -0.381 61.935 62.300 0.027 0.000 0.850 246 V CB 1.584 33.414 31.823 0.012 0.000 0.987 246 V HN 0.711 nan 8.190 nan 0.000 0.436 247 V N 2.328 122.257 119.914 0.026 0.000 3.074 247 V HA 0.688 4.835 4.120 0.045 0.000 0.314 247 V C -0.682 175.417 176.094 0.008 0.000 1.117 247 V CA -0.862 61.451 62.300 0.021 0.000 1.014 247 V CB 1.962 33.807 31.823 0.037 0.000 1.057 247 V HN 0.826 nan 8.190 nan 0.000 0.438 248 Q N 1.351 121.157 119.800 0.010 0.000 2.322 248 Q HA 0.710 5.077 4.340 0.045 0.000 0.265 248 Q C -0.881 175.129 176.000 0.017 0.000 0.985 248 Q CA -0.625 55.182 55.803 0.006 0.000 0.849 248 Q CB 2.104 30.847 28.738 0.008 0.000 1.274 248 Q HN 1.065 nan 8.270 nan 0.000 0.449 249 V N 0.647 120.571 119.914 0.017 0.000 3.096 249 V HA 0.557 4.704 4.120 0.045 0.000 0.319 249 V C 0.614 176.739 176.094 0.051 0.000 1.103 249 V CA 0.028 62.357 62.300 0.048 0.000 1.016 249 V CB 1.522 33.385 31.823 0.065 0.000 1.090 249 V HN 0.901 nan 8.190 nan 0.000 0.449 250 S N -0.626 115.116 115.700 0.070 0.000 2.483 250 S HA 0.230 4.727 4.470 0.045 0.000 0.221 250 S C 0.727 175.368 174.600 0.068 0.000 1.030 250 S CA -0.003 58.230 58.200 0.055 0.000 0.925 250 S CB -0.322 62.902 63.200 0.041 0.000 0.795 250 S HN 0.727 nan 8.310 nan 0.000 0.511 251 K N 2.685 123.151 120.400 0.110 0.000 2.284 251 K HA 0.246 4.593 4.320 0.045 0.000 0.287 251 K C -0.556 176.125 176.600 0.135 0.000 1.081 251 K CA -0.173 56.192 56.287 0.129 0.000 0.910 251 K CB 0.625 33.219 32.500 0.157 0.000 1.088 251 K HN 0.225 nan 8.250 nan 0.000 0.478 252 K N 2.037 122.492 120.400 0.092 0.000 2.491 252 K HA -0.058 4.289 4.320 0.045 0.000 0.279 252 K C 0.442 177.105 176.600 0.104 0.000 1.026 252 K CA 0.758 57.093 56.287 0.079 0.000 1.070 252 K CB 0.611 33.156 32.500 0.075 0.000 0.887 252 K HN 0.540 nan 8.250 nan 0.000 0.481 253 T N 2.104 116.689 114.554 0.052 0.000 2.618 253 T HA 0.747 5.124 4.350 0.045 0.000 0.286 253 T C -1.764 172.981 174.700 0.076 0.000 1.027 253 T CA -0.811 61.277 62.100 -0.019 0.000 1.063 253 T CB 0.687 69.379 68.868 -0.294 0.000 1.440 253 T HN 0.449 nan 8.240 nan 0.000 0.505 254 F N -1.311 118.585 119.950 -0.089 0.000 2.668 254 F HA 0.820 5.373 4.527 0.045 0.000 0.309 254 F C 0.948 176.694 175.800 -0.090 0.000 1.117 254 F CA -0.753 57.203 58.000 -0.073 0.000 0.951 254 F CB 0.413 39.394 39.000 -0.032 0.000 1.323 254 F HN 0.609 nan 8.300 nan 0.000 0.451 255 A N 0.233 123.120 122.820 0.113 0.000 1.927 255 A HA -0.208 4.139 4.320 0.045 0.000 0.220 255 A C 1.939 179.509 177.584 -0.022 0.000 1.185 255 A CA 2.498 54.539 52.037 0.008 0.000 0.639 255 A CB -0.900 18.132 19.000 0.054 0.000 0.820 255 A HN 0.908 nan 8.150 nan 0.000 0.451 256 E N -0.295 119.979 120.200 0.123 0.000 2.150 256 E HA -0.165 4.212 4.350 0.045 0.000 0.193 256 E C 1.947 178.482 176.600 -0.108 0.000 0.985 256 E CA 1.502 57.966 56.400 0.106 0.000 0.814 256 E CB -0.199 29.697 29.700 0.326 0.000 0.752 256 E HN 0.754 nan 8.360 nan 0.000 0.466 257 E N -0.715 119.150 120.200 -0.559 0.000 2.112 257 E HA -0.107 4.270 4.350 0.045 0.000 0.190 257 E C 1.887 178.318 176.600 -0.281 0.000 0.979 257 E CA 0.974 57.023 56.400 -0.586 0.000 0.814 257 E CB 0.198 29.223 29.700 -1.125 0.000 0.762 257 E HN 0.149 nan 8.360 nan 0.000 0.460 258 V N 1.841 121.527 119.914 -0.381 0.000 2.220 258 V HA -0.353 3.793 4.120 0.045 0.000 0.246 258 V C 1.967 177.886 176.094 -0.291 0.000 1.049 258 V CA 2.427 64.484 62.300 -0.404 0.000 1.003 258 V CB -0.998 30.537 31.823 -0.480 0.000 0.634 258 V HN 0.366 nan 8.190 nan 0.000 0.444 259 N N 0.339 118.975 118.700 -0.108 0.000 2.132 259 N HA -0.241 4.525 4.740 0.045 0.000 0.191 259 N C 1.847 177.388 175.510 0.052 0.000 1.015 259 N CA 1.246 54.336 53.050 0.066 0.000 0.864 259 N CB -0.332 38.207 38.487 0.086 0.000 1.006 259 N HN 0.535 nan 8.380 nan 0.000 0.430 260 A N 0.903 123.718 122.820 -0.008 0.000 1.972 260 A HA -0.029 4.318 4.320 0.045 0.000 0.219 260 A C 2.280 179.865 177.584 0.002 0.000 1.169 260 A CA 1.672 53.715 52.037 0.010 0.000 0.635 260 A CB -0.591 18.406 19.000 -0.006 0.000 0.810 260 A HN 0.385 nan 8.150 nan 0.000 0.446 261 A N -1.373 121.410 122.820 -0.061 0.000 1.970 261 A HA 0.196 4.543 4.320 0.045 0.000 0.216 261 A C 1.835 179.411 177.584 -0.012 0.000 1.170 261 A CA 1.132 53.117 52.037 -0.088 0.000 0.645 261 A CB -0.541 18.377 19.000 -0.138 0.000 0.816 261 A HN 0.399 nan 8.150 nan 0.000 0.447 262 F N 0.190 120.183 119.950 0.071 0.000 2.098 262 F HA -0.026 4.529 4.527 0.047 0.000 0.294 262 F C 2.464 178.290 175.800 0.042 0.000 1.107 262 F CA 1.167 59.201 58.000 0.056 0.000 1.234 262 F CB -0.864 38.151 39.000 0.025 0.000 1.002 262 F HN 0.098 nan 8.300 nan 0.000 0.472 263 R N 0.387 121.024 120.500 0.229 0.000 2.113 263 R HA -0.238 4.129 4.340 0.045 0.000 0.244 263 R C 2.057 178.417 176.300 0.100 0.000 1.142 263 R CA 1.977 58.158 56.100 0.134 0.000 0.953 263 R CB -0.715 29.645 30.300 0.099 0.000 0.860 263 R HN 0.393 nan 8.270 nan 0.000 0.438 264 E N -0.101 120.147 120.200 0.080 0.000 2.114 264 E HA -0.207 4.169 4.350 0.045 0.000 0.199 264 E C 2.007 178.646 176.600 0.065 0.000 1.008 264 E CA 1.895 58.327 56.400 0.052 0.000 0.810 264 E CB 0.014 29.727 29.700 0.021 0.000 0.739 264 E HN 0.251 nan 8.360 nan 0.000 0.456 265 S N -0.141 115.619 115.700 0.100 0.000 2.425 265 S HA 0.039 4.536 4.470 0.045 0.000 0.225 265 S C 1.964 176.623 174.600 0.098 0.000 1.024 265 S CA 0.531 58.793 58.200 0.103 0.000 0.951 265 S CB 0.185 63.474 63.200 0.148 0.000 0.796 265 S HN 0.357 nan 8.310 nan 0.000 0.498 266 A N 1.672 124.559 122.820 0.111 0.000 2.070 266 A HA -0.127 4.220 4.320 0.045 0.000 0.220 266 A C 1.346 178.970 177.584 0.066 0.000 1.159 266 A CA 1.574 53.663 52.037 0.087 0.000 0.656 266 A CB -0.339 18.716 19.000 0.091 0.000 0.800 266 A HN 0.325 nan 8.150 nan 0.000 0.453 267 D N -1.342 119.095 120.400 0.062 0.000 2.360 267 D HA 0.079 4.746 4.640 0.045 0.000 0.210 267 D C 1.132 177.456 176.300 0.040 0.000 1.047 267 D CA 0.232 54.260 54.000 0.047 0.000 0.854 267 D CB 0.175 41.002 40.800 0.044 0.000 0.936 267 D HN 0.414 nan 8.370 nan 0.000 0.514 268 N N 0.067 118.793 118.700 0.044 0.000 2.599 268 N HA 0.012 4.779 4.740 0.045 0.000 0.147 268 N C 1.092 176.624 175.510 0.037 0.000 1.447 268 N CA 0.133 53.204 53.050 0.036 0.000 1.107 268 N CB -0.031 38.474 38.487 0.031 0.000 1.169 268 N HN -0.110 nan 8.380 nan 0.000 0.388 269 E N 0.968 121.193 120.200 0.040 0.000 2.409 269 E HA 0.074 4.451 4.350 0.045 0.000 0.198 269 E C 0.812 177.439 176.600 0.045 0.000 1.024 269 E CA 0.761 57.185 56.400 0.039 0.000 0.861 269 E CB -0.040 29.683 29.700 0.039 0.000 0.788 269 E HN 0.331 nan 8.360 nan 0.000 0.521 270 L N 0.215 121.470 121.223 0.055 0.000 3.267 270 L HA 0.224 4.591 4.340 0.045 0.000 0.289 270 L C 0.282 177.183 176.870 0.053 0.000 1.260 270 L CA -0.505 54.370 54.840 0.058 0.000 1.034 270 L CB 0.458 42.566 42.059 0.080 0.000 1.413 270 L HN -0.069 nan 8.230 nan 0.000 0.594 271 K N 1.151 121.578 120.400 0.045 0.000 2.447 271 K HA 0.228 4.575 4.320 0.045 0.000 0.281 271 K C 1.223 177.844 176.600 0.035 0.000 1.031 271 K CA 1.179 57.490 56.287 0.040 0.000 1.019 271 K CB 0.458 32.978 32.500 0.033 0.000 0.918 271 K HN 0.291 nan 8.250 nan 0.000 0.476 272 G N 3.689 112.512 108.800 0.039 0.000 2.217 272 G HA2 -0.264 3.723 3.960 0.045 0.000 0.246 272 G HA3 -0.264 3.723 3.960 0.045 0.000 0.246 272 G C 0.700 175.622 174.900 0.037 0.000 0.990 272 G CA 0.378 45.499 45.100 0.034 0.000 0.627 272 G HN 0.641 nan 8.290 nan 0.000 0.522 273 I N -0.833 119.762 120.570 0.042 0.000 3.136 273 I HA 0.413 4.609 4.170 0.045 0.000 0.262 273 I C 0.809 176.960 176.117 0.057 0.000 1.132 273 I CA 0.102 61.429 61.300 0.045 0.000 1.450 273 I CB 0.332 38.356 38.000 0.040 0.000 1.315 273 I HN 0.164 nan 8.210 nan 0.000 0.460 274 L N 0.182 121.440 121.223 0.058 0.000 2.329 274 L HA 0.510 4.877 4.340 0.045 0.000 0.279 274 L C -0.501 176.396 176.870 0.046 0.000 1.014 274 L CA 0.178 55.047 54.840 0.048 0.000 0.814 274 L CB 1.711 43.804 42.059 0.057 0.000 1.257 274 L HN -0.096 nan 8.230 nan 0.000 0.424 275 S N 2.483 118.202 115.700 0.031 0.000 2.638 275 S HA 0.812 5.309 4.470 0.045 0.000 0.302 275 S C -1.214 173.396 174.600 0.016 0.000 1.096 275 S CA -0.628 57.601 58.200 0.048 0.000 0.953 275 S CB 2.125 65.376 63.200 0.085 0.000 1.107 275 S HN 0.395 nan 8.310 nan 0.000 0.503 276 V N 1.204 121.148 119.914 0.051 0.000 2.444 276 V HA 0.397 4.544 4.120 0.045 0.000 0.294 276 V C -0.452 175.694 176.094 0.088 0.000 1.022 276 V CA -0.802 61.528 62.300 0.049 0.000 0.850 276 V CB 1.170 33.042 31.823 0.081 0.000 0.992 276 V HN 1.010 nan 8.190 nan 0.000 0.426 277 C N 4.252 123.621 119.300 0.114 0.000 2.273 277 C HA 0.473 4.960 4.460 0.045 0.000 0.328 277 C C 0.936 176.007 174.990 0.134 0.000 1.275 277 C CA -0.339 58.776 59.018 0.162 0.000 1.704 277 C CB -0.019 27.901 27.740 0.300 0.000 2.326 277 C HN 0.927 nan 8.230 nan 0.000 0.517 278 D N 2.960 123.422 120.400 0.103 0.000 2.368 278 D HA 0.124 4.791 4.640 0.045 0.000 0.218 278 D C 0.290 176.635 176.300 0.076 0.000 1.112 278 D CA 0.358 54.409 54.000 0.084 0.000 0.834 278 D CB 0.458 41.298 40.800 0.067 0.000 0.953 278 D HN 0.708 nan 8.370 nan 0.000 0.505 279 E N 1.446 121.697 120.200 0.084 0.000 2.202 279 E HA 0.265 4.642 4.350 0.045 0.000 0.272 279 E C -2.308 174.336 176.600 0.073 0.000 0.951 279 E CA -1.901 54.531 56.400 0.054 0.000 0.813 279 E CB 1.821 31.532 29.700 0.017 0.000 1.151 279 E HN -0.096 nan 8.360 nan 0.000 0.398 280 P HA 0.181 nan 4.420 nan 0.000 0.237 280 P C -0.352 176.963 177.300 0.025 0.000 1.788 280 P CA 0.142 63.278 63.100 0.060 0.000 1.061 280 P CB -0.135 31.589 31.700 0.040 0.000 1.967 281 L N 1.434 122.672 121.223 0.026 0.000 2.431 281 L HA 0.588 4.955 4.340 0.045 0.000 0.260 281 L C 1.076 177.875 176.870 -0.118 0.000 1.098 281 L CA -1.257 53.509 54.840 -0.123 0.000 0.800 281 L CB 1.274 43.131 42.059 -0.336 0.000 1.210 281 L HN 0.017 nan 8.230 nan 0.000 0.465 282 V N -2.721 117.038 119.914 -0.259 0.000 3.166 282 V HA 0.375 4.522 4.120 0.045 0.000 0.317 282 V C 1.053 176.838 176.094 -0.515 0.000 1.136 282 V CA -0.023 62.116 62.300 -0.268 0.000 1.035 282 V CB 1.376 33.123 31.823 -0.126 0.000 1.110 282 V HN 0.925 nan 8.190 nan 0.000 0.450 283 S N 0.528 115.929 115.700 -0.498 0.000 2.392 283 S HA -0.189 4.308 4.470 0.045 0.000 0.232 283 S C 1.586 176.036 174.600 -0.250 0.000 1.041 283 S CA 2.028 59.935 58.200 -0.487 0.000 1.026 283 S CB -0.579 62.581 63.200 -0.067 0.000 0.845 283 S HN 0.742 nan 8.310 nan 0.000 0.465 284 I N 1.654 122.087 120.570 -0.228 0.000 3.646 284 I HA 0.039 4.236 4.170 0.045 0.000 0.301 284 I C 0.405 176.364 176.117 -0.263 0.000 1.276 284 I CA 0.635 61.826 61.300 -0.182 0.000 1.254 284 I CB -0.536 37.383 38.000 -0.135 0.000 1.020 284 I HN 0.277 nan 8.210 nan 0.000 0.473 285 D N -0.049 120.080 120.400 -0.452 0.000 2.354 285 D HA -0.010 4.657 4.640 0.045 0.000 0.209 285 D C 1.321 177.170 176.300 -0.750 0.000 1.015 285 D CA 0.638 54.261 54.000 -0.629 0.000 0.867 285 D CB 0.220 40.536 40.800 -0.806 0.000 0.933 285 D HN 0.293 nan 8.370 nan 0.000 0.520 286 F N 0.670 120.472 119.950 -0.247 0.000 2.695 286 F HA 0.188 4.739 4.527 0.040 0.000 0.303 286 F C 1.103 176.853 175.800 -0.082 0.000 1.091 286 F CA -0.425 57.483 58.000 -0.154 0.000 1.300 286 F CB 0.102 39.002 39.000 -0.165 0.000 1.071 286 F HN -0.437 nan 8.300 nan 0.000 0.578 287 R N -0.053 120.435 120.500 -0.021 0.000 2.523 287 R HA -0.098 4.268 4.340 0.045 0.000 0.281 287 R C 0.770 177.025 176.300 -0.075 0.000 0.969 287 R CA 0.701 56.769 56.100 -0.054 0.000 1.093 287 R CB -0.209 30.022 30.300 -0.115 0.000 0.917 287 R HN 0.427 nan 8.270 nan 0.000 0.408 288 C N 1.151 120.391 119.300 -0.100 0.000 4.358 288 C HA -0.160 4.327 4.460 0.045 0.000 0.287 288 C C 1.136 176.141 174.990 0.025 0.000 1.414 288 C CA 1.297 60.141 59.018 -0.291 0.000 1.949 288 C CB -2.827 24.623 27.740 -0.482 0.000 1.274 288 C HN 0.946 nan 8.230 nan 0.000 0.793 289 T N -2.620 112.045 114.554 0.185 0.000 2.897 289 T HA 0.385 4.762 4.350 0.045 0.000 0.294 289 T C 0.547 175.455 174.700 0.347 0.000 1.004 289 T CA -0.081 62.159 62.100 0.232 0.000 1.106 289 T CB 1.164 70.170 68.868 0.230 0.000 0.949 289 T HN 0.236 nan 8.240 nan 0.000 0.520 290 D N 0.796 121.352 120.400 0.260 0.000 2.349 290 D HA 0.076 4.743 4.640 0.045 0.000 0.224 290 D C 0.994 177.360 176.300 0.110 0.000 1.029 290 D CA 0.227 54.341 54.000 0.191 0.000 0.879 290 D CB 0.042 40.926 40.800 0.140 0.000 0.906 290 D HN 0.628 nan 8.370 nan 0.000 0.528 291 V N -2.321 117.675 119.914 0.137 0.000 2.716 291 V HA 0.342 4.489 4.120 0.045 0.000 0.304 291 V C 1.391 177.557 176.094 0.120 0.000 1.053 291 V CA -0.493 61.870 62.300 0.105 0.000 0.984 291 V CB 1.889 33.771 31.823 0.098 0.000 1.021 291 V HN -0.235 nan 8.190 nan 0.000 0.467 292 S N 1.849 117.605 115.700 0.093 0.000 2.399 292 S HA -0.016 4.481 4.470 0.045 0.000 0.231 292 S C 0.912 175.584 174.600 0.119 0.000 1.022 292 S CA 1.638 59.899 58.200 0.101 0.000 0.983 292 S CB -0.230 63.008 63.200 0.064 0.000 0.803 292 S HN 1.172 nan 8.310 nan 0.000 0.480 293 S N 0.020 115.782 115.700 0.103 0.000 2.605 293 S HA 0.394 4.891 4.470 0.045 0.000 0.279 293 S C -1.268 173.338 174.600 0.010 0.000 1.166 293 S CA -0.633 57.614 58.200 0.078 0.000 0.975 293 S CB 1.479 64.743 63.200 0.105 0.000 1.111 293 S HN 0.058 nan 8.310 nan 0.000 0.465 294 T N 5.713 120.243 114.554 -0.040 0.000 2.786 294 T HA 0.463 4.840 4.350 0.045 0.000 0.283 294 T C -0.031 174.543 174.700 -0.210 0.000 0.992 294 T CA -0.558 61.493 62.100 -0.081 0.000 0.954 294 T CB 0.443 69.292 68.868 -0.031 0.000 0.934 294 T HN 0.555 nan 8.240 nan 0.000 0.440 295 I N 3.112 123.514 120.570 -0.279 0.000 2.496 295 I HA 0.126 4.323 4.170 0.045 0.000 0.285 295 I C 0.779 176.808 176.117 -0.147 0.000 1.080 295 I CA -0.224 60.843 61.300 -0.389 0.000 1.404 295 I CB 0.451 38.142 38.000 -0.514 0.000 1.403 295 I HN 0.630 nan 8.210 nan 0.000 0.539 296 D N 5.161 125.470 120.400 -0.152 0.000 2.453 296 D HA 0.047 4.714 4.640 0.045 0.000 0.223 296 D C 1.301 177.609 176.300 0.013 0.000 1.183 296 D CA -0.018 54.004 54.000 0.036 0.000 0.933 296 D CB 0.949 41.791 40.800 0.071 0.000 1.038 296 D HN 0.636 nan 8.370 nan 0.000 0.513 297 S N 1.777 117.508 115.700 0.052 0.000 2.383 297 S HA -0.208 4.289 4.470 0.045 0.000 0.227 297 S C 1.961 176.594 174.600 0.056 0.000 1.026 297 S CA 1.262 59.496 58.200 0.056 0.000 0.981 297 S CB -0.187 63.059 63.200 0.078 0.000 0.818 297 S HN 0.353 nan 8.310 nan 0.000 0.472 298 S N 1.069 116.810 115.700 0.068 0.000 2.465 298 S HA 0.079 4.576 4.470 0.045 0.000 0.241 298 S C 1.605 176.232 174.600 0.046 0.000 1.000 298 S CA 0.906 59.143 58.200 0.062 0.000 0.964 298 S CB -0.587 62.658 63.200 0.075 0.000 0.763 298 S HN 0.632 nan 8.310 nan 0.000 0.512 299 L N 0.655 121.897 121.223 0.031 0.000 2.513 299 L HA 0.170 4.537 4.340 0.045 0.000 0.222 299 L C 0.638 177.501 176.870 -0.012 0.000 1.096 299 L CA -0.001 54.842 54.840 0.004 0.000 0.857 299 L CB -0.429 41.616 42.059 -0.024 0.000 1.026 299 L HN 0.187 nan 8.230 nan 0.000 0.469 300 T N 2.635 117.186 114.554 -0.006 0.000 2.908 300 T HA 0.165 4.541 4.350 0.045 0.000 0.301 300 T C 0.048 174.748 174.700 0.000 0.000 1.019 300 T CA 0.772 62.870 62.100 -0.003 0.000 1.152 300 T CB 0.319 69.201 68.868 0.024 0.000 0.966 300 T HN 0.063 nan 8.240 nan 0.000 0.540 301 M N 2.461 122.056 119.600 -0.009 0.000 2.572 301 M HA 0.544 5.051 4.480 0.045 0.000 0.299 301 M C -1.190 175.099 176.300 -0.019 0.000 1.205 301 M CA -1.081 54.217 55.300 -0.004 0.000 0.876 301 M CB 2.682 35.280 32.600 -0.002 0.000 1.728 301 M HN 0.181 nan 8.290 nan 0.000 0.458 302 V N 2.734 122.643 119.914 -0.009 0.000 2.409 302 V HA 0.428 4.575 4.120 0.045 0.000 0.290 302 V C -0.970 175.125 176.094 0.002 0.000 1.017 302 V CA -0.393 61.896 62.300 -0.019 0.000 0.841 302 V CB 1.703 33.510 31.823 -0.028 0.000 1.003 302 V HN 0.908 nan 8.190 nan 0.000 0.426 303 M N 4.825 124.422 119.600 -0.004 0.000 2.268 303 M HA 0.710 5.217 4.480 0.045 0.000 0.340 303 M C 0.242 176.542 176.300 -0.000 0.000 1.099 303 M CA 0.385 55.687 55.300 0.002 0.000 1.053 303 M CB 0.685 33.286 32.600 0.002 0.000 1.284 303 M HN 0.831 nan 8.290 nan 0.000 0.410 304 G N 2.727 111.530 108.800 0.004 0.000 2.743 304 G HA2 -0.111 3.876 3.960 0.045 0.000 0.192 304 G HA3 -0.111 3.876 3.960 0.045 0.000 0.192 304 G C -0.574 174.334 174.900 0.013 0.000 1.077 304 G CA -0.405 44.703 45.100 0.012 0.000 0.956 304 G HN 0.733 nan 8.290 nan 0.000 0.556 305 D N -0.157 120.253 120.400 0.016 0.000 2.469 305 D HA 0.231 4.898 4.640 0.045 0.000 0.215 305 D C 1.350 177.657 176.300 0.012 0.000 1.154 305 D CA 0.612 54.627 54.000 0.026 0.000 0.832 305 D CB 0.611 41.435 40.800 0.040 0.000 1.008 305 D HN 0.384 nan 8.370 nan 0.000 0.506 306 D N -0.479 119.921 120.400 -0.000 0.000 2.525 306 D HA 0.037 4.704 4.640 0.045 0.000 0.231 306 D C 0.329 176.615 176.300 -0.023 0.000 1.216 306 D CA -0.238 53.756 54.000 -0.011 0.000 0.813 306 D CB -0.317 40.488 40.800 0.008 0.000 1.108 306 D HN 0.108 nan 8.370 nan 0.000 0.524 307 M N 2.301 121.888 119.600 -0.020 0.000 2.111 307 M HA 0.379 4.886 4.480 0.045 0.000 0.351 307 M C -1.518 174.762 176.300 -0.034 0.000 1.214 307 M CA -0.485 54.803 55.300 -0.020 0.000 1.120 307 M CB 0.998 33.593 32.600 -0.008 0.000 1.443 307 M HN -0.296 nan 8.290 nan 0.000 0.429 308 V N 5.205 125.091 119.914 -0.047 0.000 2.532 308 V HA 0.498 4.645 4.120 0.045 0.000 0.295 308 V C -0.312 175.771 176.094 -0.019 0.000 1.041 308 V CA -0.674 61.587 62.300 -0.065 0.000 0.926 308 V CB 1.760 33.502 31.823 -0.134 0.000 0.992 308 V HN 0.783 nan 8.190 nan 0.000 0.457 309 K N 3.039 123.430 120.400 -0.015 0.000 2.378 309 K HA 0.817 5.164 4.320 0.045 0.000 0.252 309 K C -1.993 174.607 176.600 0.001 0.000 0.931 309 K CA -0.501 55.787 56.287 0.002 0.000 0.794 309 K CB 2.240 34.734 32.500 -0.010 0.000 1.181 309 K HN 0.474 nan 8.250 nan 0.000 0.425 310 V N 5.090 125.006 119.914 0.004 0.000 2.733 310 V HA 0.435 4.582 4.120 0.045 0.000 0.306 310 V C -1.198 174.803 176.094 -0.155 0.000 1.084 310 V CA -0.860 61.405 62.300 -0.057 0.000 0.905 310 V CB 1.849 33.680 31.823 0.013 0.000 1.010 310 V HN 0.698 nan 8.190 nan 0.000 0.424 311 I N 4.087 124.499 120.570 -0.263 0.000 2.389 311 I HA 0.790 4.987 4.170 0.045 0.000 0.288 311 I C 0.241 176.035 176.117 -0.539 0.000 0.999 311 I CA -0.022 61.058 61.300 -0.367 0.000 1.129 311 I CB 1.832 39.612 38.000 -0.367 0.000 1.288 311 I HN 0.734 nan 8.210 nan 0.000 0.444 312 A N 6.035 128.524 122.820 -0.551 0.000 2.343 312 A HA 0.748 5.095 4.320 0.045 0.000 0.316 312 A C -1.689 175.625 177.584 -0.450 0.000 1.104 312 A CA -0.519 51.194 52.037 -0.540 0.000 0.768 312 A CB 0.535 19.215 19.000 -0.534 0.000 1.213 312 A HN 0.622 nan 8.150 nan 0.000 0.456 313 W N 1.483 122.577 121.300 -0.343 0.000 2.376 313 W HA 0.572 5.256 4.660 0.039 0.000 0.322 313 W C -0.261 176.180 176.519 -0.131 0.000 1.160 313 W CA 0.178 57.300 57.345 -0.372 0.000 1.218 313 W CB 0.773 29.648 29.460 -0.975 0.000 1.205 313 W HN 0.670 nan 8.180 nan 0.000 0.559 314 Y N -0.466 119.868 120.300 0.057 0.000 2.492 314 Y HA 0.401 4.983 4.550 0.052 0.000 0.346 314 Y C -0.741 175.214 175.900 0.091 0.000 0.997 314 Y CA -2.218 55.919 58.100 0.061 0.000 1.025 314 Y CB 1.024 39.507 38.460 0.039 0.000 1.263 314 Y HN 0.314 nan 8.280 nan 0.000 0.454 315 D N 3.421 123.945 120.400 0.205 0.000 2.352 315 D HA 0.043 4.710 4.640 0.045 0.000 0.245 315 D C 0.607 177.022 176.300 0.191 0.000 1.224 315 D CA 0.103 54.193 54.000 0.150 0.000 0.879 315 D CB 0.653 41.602 40.800 0.249 0.000 1.057 315 D HN 0.878 nan 8.370 nan 0.000 0.491 316 N N 3.849 122.571 118.700 0.038 0.000 2.166 316 N HA -0.184 4.583 4.740 0.045 0.000 0.186 316 N C 0.830 176.479 175.510 0.232 0.000 1.019 316 N CA 1.031 54.169 53.050 0.147 0.000 0.856 316 N CB 0.136 38.637 38.487 0.022 0.000 0.993 316 N HN 0.571 nan 8.380 nan 0.000 0.426 317 E N -0.086 120.242 120.200 0.213 0.000 2.079 317 E HA -0.037 4.340 4.350 0.045 0.000 0.191 317 E C 1.738 178.528 176.600 0.318 0.000 0.961 317 E CA 0.152 56.704 56.400 0.253 0.000 0.823 317 E CB -0.214 29.603 29.700 0.196 0.000 0.789 317 E HN 0.446 nan 8.360 nan 0.000 0.459 318 W N 1.806 123.169 121.300 0.105 0.000 2.441 318 W HA -0.026 4.661 4.660 0.046 0.000 0.302 318 W C 2.028 178.604 176.519 0.095 0.000 1.191 318 W CA 1.522 58.912 57.345 0.075 0.000 1.327 318 W CB -0.096 29.390 29.460 0.044 0.000 1.128 318 W HN 0.060 nan 8.180 nan 0.000 0.522 319 G N -0.187 108.751 108.800 0.229 0.000 2.421 319 G HA2 -0.391 3.596 3.960 0.045 0.000 0.216 319 G HA3 -0.391 3.596 3.960 0.045 0.000 0.216 319 G C 1.347 176.296 174.900 0.082 0.000 1.171 319 G CA 1.208 46.385 45.100 0.129 0.000 0.775 319 G HN 0.438 nan 8.290 nan 0.000 0.543 320 Y N 1.519 121.849 120.300 0.050 0.000 2.114 320 Y HA -0.156 4.421 4.550 0.045 0.000 0.284 320 Y C 3.211 179.095 175.900 -0.025 0.000 1.143 320 Y CA 1.932 60.051 58.100 0.032 0.000 1.135 320 Y CB -0.175 38.336 38.460 0.085 0.000 0.980 320 Y HN 0.232 nan 8.280 nan 0.000 0.499 321 S N 0.081 115.707 115.700 -0.124 0.000 2.383 321 S HA -0.250 4.247 4.470 0.045 0.000 0.229 321 S C 1.834 176.214 174.600 -0.367 0.000 1.030 321 S CA 1.325 59.377 58.200 -0.248 0.000 1.002 321 S CB -0.316 62.787 63.200 -0.162 0.000 0.829 321 S HN 0.526 nan 8.310 nan 0.000 0.467 322 Q N 0.581 120.112 119.800 -0.447 0.000 2.135 322 Q HA -0.064 4.303 4.340 0.045 0.000 0.204 322 Q C 2.266 178.106 176.000 -0.267 0.000 0.981 322 Q CA 1.143 56.696 55.803 -0.418 0.000 0.856 322 Q CB -0.238 28.257 28.738 -0.406 0.000 0.902 322 Q HN 0.397 nan 8.270 nan 0.000 0.425 323 R N -0.204 120.153 120.500 -0.238 0.000 2.073 323 R HA -0.027 4.340 4.340 0.045 0.000 0.229 323 R C 2.416 178.590 176.300 -0.210 0.000 1.120 323 R CA 0.714 56.702 56.100 -0.188 0.000 0.967 323 R CB -1.050 29.166 30.300 -0.141 0.000 0.862 323 R HN 0.149 nan 8.270 nan 0.000 0.436 324 V N 1.006 120.740 119.914 -0.301 0.000 2.282 324 V HA -0.222 3.925 4.120 0.045 0.000 0.249 324 V C 2.585 178.685 176.094 0.009 0.000 1.057 324 V CA 1.813 64.008 62.300 -0.175 0.000 1.032 324 V CB -0.678 31.060 31.823 -0.141 0.000 0.645 324 V HN 0.016 nan 8.190 nan 0.000 0.447 325 V N -0.002 119.886 119.914 -0.043 0.000 2.427 325 V HA -0.218 3.929 4.120 0.045 0.000 0.248 325 V C 2.276 178.316 176.094 -0.091 0.000 1.051 325 V CA 2.012 64.264 62.300 -0.079 0.000 1.048 325 V CB -0.732 30.918 31.823 -0.289 0.000 0.666 325 V HN 0.510 nan 8.190 nan 0.000 0.456 326 D N -0.011 120.317 120.400 -0.121 0.000 2.117 326 D HA -0.142 4.525 4.640 0.045 0.000 0.197 326 D C 1.931 178.158 176.300 -0.121 0.000 0.987 326 D CA 1.135 55.070 54.000 -0.109 0.000 0.829 326 D CB -0.220 40.520 40.800 -0.099 0.000 0.961 326 D HN 0.351 nan 8.370 nan 0.000 0.460 327 L N 0.838 121.982 121.223 -0.132 0.000 2.027 327 L HA 0.000 4.367 4.340 0.045 0.000 0.206 327 L C 2.108 178.842 176.870 -0.227 0.000 1.074 327 L CA 1.860 56.586 54.840 -0.189 0.000 0.745 327 L CB -0.981 40.975 42.059 -0.171 0.000 0.898 327 L HN -0.023 nan 8.230 nan 0.000 0.433 328 A N 0.167 122.901 122.820 -0.143 0.000 1.917 328 A HA -0.261 4.085 4.320 0.045 0.000 0.219 328 A C 1.714 179.198 177.584 -0.167 0.000 1.182 328 A CA 1.967 53.922 52.037 -0.137 0.000 0.633 328 A CB -1.186 17.824 19.000 0.016 0.000 0.819 328 A HN 0.724 nan 8.150 nan 0.000 0.448 329 D N -0.895 119.428 120.400 -0.128 0.000 2.340 329 D HA 0.116 4.783 4.640 0.045 0.000 0.220 329 D C 1.226 177.435 176.300 -0.152 0.000 1.039 329 D CA 0.111 54.029 54.000 -0.136 0.000 0.866 329 D CB -0.394 40.357 40.800 -0.081 0.000 0.913 329 D HN 0.526 nan 8.370 nan 0.000 0.523 330 I N 0.008 120.465 120.570 -0.188 0.000 2.339 330 I HA -0.179 4.018 4.170 0.045 0.000 0.245 330 I C 2.185 178.172 176.117 -0.217 0.000 1.096 330 I CA 0.320 61.508 61.300 -0.187 0.000 1.408 330 I CB -0.095 37.773 38.000 -0.220 0.000 1.092 330 I HN -0.072 nan 8.210 nan 0.000 0.423 331 V N 1.485 121.184 119.914 -0.359 0.000 2.250 331 V HA -0.387 3.760 4.120 0.045 0.000 0.250 331 V C 2.757 178.678 176.094 -0.288 0.000 1.060 331 V CA 2.364 64.488 62.300 -0.293 0.000 1.030 331 V CB -1.130 30.491 31.823 -0.336 0.000 0.643 331 V HN 0.527 nan 8.190 nan 0.000 0.445 332 A N -0.338 122.248 122.820 -0.389 0.000 1.858 332 A HA -0.291 4.056 4.320 0.045 0.000 0.216 332 A C 2.082 179.451 177.584 -0.359 0.000 1.190 332 A CA 2.370 54.082 52.037 -0.542 0.000 0.617 332 A CB -0.926 17.839 19.000 -0.392 0.000 0.827 332 A HN 0.649 nan 8.150 nan 0.000 0.443 333 N N -0.064 118.522 118.700 -0.190 0.000 2.069 333 N HA -0.153 4.614 4.740 0.045 0.000 0.191 333 N C -0.014 175.481 175.510 -0.026 0.000 1.031 333 N CA 1.518 54.513 53.050 -0.092 0.000 0.852 333 N CB -0.121 38.326 38.487 -0.066 0.000 1.018 333 N HN 0.541 nan 8.380 nan 0.000 0.423 334 K N -0.081 120.323 120.400 0.006 0.000 2.257 334 K HA 0.145 4.492 4.320 0.045 0.000 0.270 334 K C -1.157 175.513 176.600 0.116 0.000 1.098 334 K CA -0.362 55.967 56.287 0.069 0.000 0.943 334 K CB 0.090 32.642 32.500 0.087 0.000 1.316 334 K HN 0.216 nan 8.250 nan 0.000 0.447 335 W N 0.000 121.221 121.300 -0.132 0.000 2.388 335 W HA 0.000 4.687 4.660 0.046 0.000 0.303 335 W CA 0.000 57.200 57.345 -0.242 0.000 1.226 335 W CB 0.000 29.375 29.460 -0.142 0.000 1.126 335 W HN 0.000 nan 8.180 nan 0.000 0.535