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 3fmn_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGXX XXGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGXXX XTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.635 176.600 0.058 0.000 1.382 4 E CA 0.000 56.424 56.400 0.040 0.000 0.976 4 E CB 0.000 29.718 29.700 0.030 0.000 0.812 5 R N 1.926 122.474 120.500 0.081 0.000 2.347 5 R HA 0.296 4.644 4.340 0.012 0.000 0.304 5 R C -1.765 174.606 176.300 0.118 0.000 1.072 5 R CA -1.045 55.134 56.100 0.131 0.000 0.980 5 R CB 0.366 30.759 30.300 0.153 0.000 0.986 5 R HN 0.416 nan 8.270 nan 0.000 0.448 6 P HA 0.085 nan 4.420 nan 0.000 0.274 6 P C -0.807 176.538 177.300 0.074 0.000 1.256 6 P CA -0.326 62.767 63.100 -0.012 0.000 0.795 6 P CB 0.605 32.186 31.700 -0.198 0.000 1.038 7 T N 1.286 115.846 114.554 0.011 0.000 2.832 7 T HA 0.344 4.701 4.350 0.012 0.000 0.296 7 T C -0.097 174.632 174.700 0.048 0.000 0.968 7 T CA 0.291 62.454 62.100 0.105 0.000 1.107 7 T CB -0.275 68.629 68.868 0.061 0.000 0.916 7 T HN 0.115 nan 8.240 nan 0.000 0.517 8 F N 2.743 122.716 119.950 0.038 0.000 2.425 8 F HA 0.551 5.085 4.527 0.011 0.000 0.331 8 F C 0.100 175.985 175.800 0.142 0.000 1.085 8 F CA -1.195 56.829 58.000 0.039 0.000 1.028 8 F CB 1.041 40.034 39.000 -0.011 0.000 1.177 8 F HN 0.585 nan 8.300 nan 0.000 0.487 9 Y N -0.354 120.031 120.300 0.141 0.000 2.536 9 Y HA 0.843 5.400 4.550 0.011 0.000 0.347 9 Y C -0.958 175.031 175.900 0.148 0.000 1.000 9 Y CA -1.600 56.571 58.100 0.117 0.000 1.051 9 Y CB 1.326 39.823 38.460 0.061 0.000 1.259 9 Y HN 0.500 nan 8.280 nan 0.000 0.468 10 R N 2.081 122.663 120.500 0.137 0.000 2.604 10 R HA 0.515 4.862 4.340 0.012 0.000 0.287 10 R C -1.336 175.030 176.300 0.111 0.000 0.970 10 R CA -0.987 55.160 56.100 0.079 0.000 0.946 10 R CB 1.940 32.310 30.300 0.117 0.000 1.127 10 R HN 0.854 nan 8.270 nan 0.000 0.473 11 Q N 1.277 121.139 119.800 0.104 0.000 2.352 11 Q HA 0.125 4.472 4.340 0.012 0.000 0.270 11 Q C -1.739 174.353 176.000 0.152 0.000 1.006 11 Q CA -0.511 55.364 55.803 0.120 0.000 0.880 11 Q CB 2.401 31.192 28.738 0.088 0.000 1.392 11 Q HN 0.625 nan 8.270 nan 0.000 0.401 12 E N 3.800 124.071 120.200 0.120 0.000 2.174 12 E HA 0.323 4.680 4.350 0.012 0.000 0.282 12 E C -0.611 176.029 176.600 0.067 0.000 0.992 12 E CA 0.076 56.553 56.400 0.129 0.000 0.803 12 E CB 0.859 30.619 29.700 0.100 0.000 1.090 12 E HN 0.695 nan 8.360 nan 0.000 0.396 13 L N 3.260 124.522 121.223 0.066 0.000 3.031 13 L HA 0.219 4.566 4.340 0.012 0.000 0.167 13 L C 0.497 177.370 176.870 0.006 0.000 1.203 13 L CA -0.087 54.715 54.840 -0.064 0.000 0.857 13 L CB 0.200 42.036 42.059 -0.372 0.000 1.368 13 L HN 0.440 nan 8.230 nan 0.000 0.534 14 N N 1.109 119.866 118.700 0.096 0.000 2.994 14 N HA 0.071 4.818 4.740 0.012 0.000 0.306 14 N C -0.536 175.044 175.510 0.117 0.000 1.348 14 N CA -0.127 52.990 53.050 0.112 0.000 1.109 14 N CB 0.311 38.899 38.487 0.168 0.000 1.415 14 N HN 0.080 nan 8.380 nan 0.000 0.529 15 K N -0.596 119.858 120.400 0.089 0.000 3.020 15 K HA -0.165 4.162 4.320 0.012 0.000 0.266 15 K C -0.710 175.948 176.600 0.096 0.000 1.067 15 K CA 0.938 57.270 56.287 0.076 0.000 0.780 15 K CB -2.131 30.398 32.500 0.048 0.000 1.220 15 K HN 0.367 nan 8.250 nan 0.000 0.483 16 T N 0.279 114.933 114.554 0.167 0.000 2.893 16 T HA 0.579 4.936 4.350 0.012 0.000 0.293 16 T C 0.488 175.360 174.700 0.285 0.000 1.027 16 T CA -0.711 61.495 62.100 0.178 0.000 0.988 16 T CB 1.924 70.895 68.868 0.171 0.000 1.043 16 T HN 0.068 nan 8.240 nan 0.000 0.461 17 I N 2.641 123.320 120.570 0.181 0.000 2.322 17 I HA 0.211 4.388 4.170 0.012 0.000 0.292 17 I C -0.662 175.613 176.117 0.262 0.000 1.060 17 I CA -0.324 61.106 61.300 0.216 0.000 1.309 17 I CB 0.362 38.438 38.000 0.126 0.000 1.415 17 I HN 0.516 nan 8.210 nan 0.000 0.492 18 W N 5.927 127.290 121.300 0.106 0.000 2.331 18 W HA 0.358 5.025 4.660 0.011 0.000 0.306 18 W C 0.415 176.968 176.519 0.057 0.000 1.162 18 W CA -0.511 56.940 57.345 0.178 0.000 1.232 18 W CB 0.593 30.135 29.460 0.136 0.000 1.235 18 W HN 0.387 nan 8.180 nan 0.000 0.479 19 E N 3.495 123.836 120.200 0.234 0.000 2.141 19 E HA 0.470 4.827 4.350 0.012 0.000 0.259 19 E C -1.140 175.499 176.600 0.064 0.000 0.883 19 E CA -0.528 55.941 56.400 0.115 0.000 0.744 19 E CB 0.874 30.668 29.700 0.157 0.000 1.150 19 E HN 0.341 nan 8.360 nan 0.000 0.420 20 V N 1.479 121.334 119.914 -0.099 0.000 2.962 20 V HA 0.713 4.840 4.120 0.012 0.000 0.313 20 V C -2.794 172.935 176.094 -0.608 0.000 1.099 20 V CA -2.885 59.207 62.300 -0.348 0.000 0.971 20 V CB 1.610 33.327 31.823 -0.177 0.000 1.028 20 V HN 0.503 nan 8.190 nan 0.000 0.430 21 P HA 0.187 nan 4.420 nan 0.000 0.267 21 P C 0.604 177.756 177.300 -0.246 0.000 1.200 21 P CA 0.212 62.778 63.100 -0.890 0.000 0.772 21 P CB 0.446 31.577 31.700 -0.949 0.000 0.855 22 E N 2.316 122.439 120.200 -0.128 0.000 2.171 22 E HA -0.279 4.078 4.350 0.012 0.000 0.197 22 E C 1.891 178.427 176.600 -0.106 0.000 0.997 22 E CA 1.026 57.415 56.400 -0.017 0.000 0.810 22 E CB -0.219 29.421 29.700 -0.100 0.000 0.738 22 E HN 0.506 nan 8.360 nan 0.000 0.467 23 R N 0.700 121.026 120.500 -0.289 0.000 2.139 23 R HA -0.164 4.183 4.340 0.012 0.000 0.243 23 R C 0.261 176.325 176.300 -0.393 0.000 1.145 23 R CA 1.080 56.933 56.100 -0.413 0.000 0.976 23 R CB -0.704 29.216 30.300 -0.634 0.000 0.866 23 R HN 0.161 nan 8.270 nan 0.000 0.449 24 Y N 2.114 122.394 120.300 -0.033 0.000 2.404 24 Y HA 0.253 4.810 4.550 0.011 0.000 0.344 24 Y C 0.414 176.409 175.900 0.159 0.000 0.995 24 Y CA -0.787 57.334 58.100 0.034 0.000 1.201 24 Y CB 0.907 39.376 38.460 0.015 0.000 1.151 24 Y HN 0.024 nan 8.280 nan 0.000 0.517 25 Q N 1.916 121.889 119.800 0.288 0.000 2.416 25 Q HA 0.312 4.659 4.340 0.012 0.000 0.279 25 Q C -0.272 175.866 176.000 0.230 0.000 1.101 25 Q CA -0.989 54.963 55.803 0.249 0.000 0.830 25 Q CB 1.801 30.647 28.738 0.179 0.000 1.402 25 Q HN 0.746 nan 8.270 nan 0.000 0.445 26 N N 0.142 118.940 118.700 0.162 0.000 2.738 26 N HA -0.194 4.553 4.740 0.012 0.000 0.249 26 N C -0.873 174.683 175.510 0.076 0.000 1.047 26 N CA 0.344 53.455 53.050 0.102 0.000 0.707 26 N CB -1.540 36.997 38.487 0.082 0.000 0.937 26 N HN 0.374 nan 8.380 nan 0.000 0.545 27 L N 0.377 121.636 121.223 0.060 0.000 2.462 27 L HA 0.196 4.543 4.340 0.012 0.000 0.272 27 L C 0.894 177.703 176.870 -0.103 0.000 1.166 27 L CA 0.904 55.717 54.840 -0.046 0.000 0.880 27 L CB 0.983 42.969 42.059 -0.123 0.000 1.142 27 L HN 0.255 nan 8.230 nan 0.000 0.473 28 S N 4.844 120.473 115.700 -0.120 0.000 2.614 28 S HA 0.639 5.116 4.470 0.012 0.000 0.288 28 S C -2.681 171.835 174.600 -0.141 0.000 1.137 28 S CA -1.451 56.682 58.200 -0.112 0.000 0.992 28 S CB 1.476 64.646 63.200 -0.050 0.000 1.026 28 S HN 0.232 nan 8.310 nan 0.000 0.486 29 P HA 0.084 nan 4.420 nan 0.000 0.266 29 P C 0.558 177.821 177.300 -0.062 0.000 1.195 29 P CA -0.171 62.854 63.100 -0.126 0.000 0.768 29 P CB 0.646 32.288 31.700 -0.096 0.000 0.838 30 V N 0.307 120.198 119.914 -0.038 0.000 3.480 30 V HA 0.627 4.754 4.120 0.012 0.000 0.263 30 V C 0.564 176.657 176.094 -0.002 0.000 1.442 30 V CA 0.716 63.008 62.300 -0.014 0.000 1.053 30 V CB 0.105 31.925 31.823 -0.005 0.000 0.846 30 V HN 0.662 nan 8.190 nan 0.000 0.440 37 S N -0.973 114.727 115.700 -0.000 0.000 2.565 37 S HA 0.623 5.100 4.470 0.012 0.000 0.274 37 S C 0.092 174.865 174.600 0.288 0.000 1.309 37 S CA -0.544 57.758 58.200 0.169 0.000 1.043 37 S CB 1.689 65.094 63.200 0.343 0.000 0.939 37 S HN 0.743 nan 8.310 nan 0.000 0.504 38 V N 1.929 121.973 119.914 0.217 0.000 2.495 38 V HA 0.427 4.554 4.120 0.012 0.000 0.298 38 V C -0.267 175.873 176.094 0.076 0.000 1.031 38 V CA -0.673 61.739 62.300 0.187 0.000 0.871 38 V CB 1.322 33.191 31.823 0.077 0.000 0.988 38 V HN 1.028 nan 8.190 nan 0.000 0.432 39 C N 3.604 122.912 119.300 0.014 0.000 2.507 39 C HA 0.841 5.308 4.460 0.012 0.000 0.319 39 C C 0.746 175.699 174.990 -0.061 0.000 1.208 39 C CA -0.797 58.116 59.018 -0.174 0.000 1.619 39 C CB 1.243 28.657 27.740 -0.544 0.000 2.230 39 C HN 1.019 nan 8.230 nan 0.000 0.492 40 A N 2.277 125.068 122.820 -0.048 0.000 2.340 40 A HA 0.832 5.159 4.320 0.012 0.000 0.268 40 A C 0.035 177.631 177.584 0.020 0.000 1.100 40 A CA 0.200 52.241 52.037 0.006 0.000 0.803 40 A CB 0.364 19.375 19.000 0.018 0.000 1.043 40 A HN 1.569 nan 8.150 nan 0.000 0.488 41 A N 0.765 123.633 122.820 0.080 0.000 2.602 41 A HA 0.672 4.999 4.320 0.012 0.000 0.290 41 A C -1.428 176.301 177.584 0.242 0.000 1.114 41 A CA -0.471 51.653 52.037 0.145 0.000 0.683 41 A CB 0.768 19.851 19.000 0.138 0.000 1.281 41 A HN 1.449 nan 8.150 nan 0.000 0.416 42 F N 1.500 121.519 119.950 0.116 0.000 2.388 42 F HA 0.516 5.050 4.527 0.012 0.000 0.358 42 F C -0.234 175.652 175.800 0.143 0.000 1.122 42 F CA -0.804 57.259 58.000 0.105 0.000 1.056 42 F CB 1.193 40.229 39.000 0.059 0.000 1.155 42 F HN 0.543 nan 8.300 nan 0.000 0.461 43 D N 4.147 124.305 120.400 -0.402 0.000 2.393 43 D HA 0.073 4.720 4.640 0.012 0.000 0.232 43 D C 1.288 177.126 176.300 -0.769 0.000 1.192 43 D CA 0.145 53.917 54.000 -0.381 0.000 0.882 43 D CB 1.072 41.803 40.800 -0.116 0.000 1.038 43 D HN 0.677 nan 8.370 nan 0.000 0.499 44 T N 1.353 115.583 114.554 -0.540 0.000 2.962 44 T HA -0.117 4.240 4.350 0.012 0.000 0.270 44 T C 1.516 176.061 174.700 -0.258 0.000 1.088 44 T CA 0.643 62.536 62.100 -0.344 0.000 1.127 44 T CB 0.052 68.877 68.868 -0.070 0.000 0.883 44 T HN 0.189 nan 8.240 nan 0.000 0.493 45 K N 1.345 121.573 120.400 -0.288 0.000 2.103 45 K HA 0.007 4.334 4.320 0.012 0.000 0.204 45 K C 2.580 179.087 176.600 -0.156 0.000 1.052 45 K CA 1.768 57.936 56.287 -0.199 0.000 0.945 45 K CB -0.463 31.910 32.500 -0.213 0.000 0.722 45 K HN 0.727 nan 8.250 nan 0.000 0.443 46 T N -4.015 110.424 114.554 -0.191 0.000 2.990 46 T HA 0.216 4.573 4.350 0.012 0.000 0.250 46 T C 1.337 175.964 174.700 -0.122 0.000 1.041 46 T CA 0.655 62.683 62.100 -0.121 0.000 1.010 46 T CB 0.558 69.376 68.868 -0.084 0.000 1.003 46 T HN 0.262 nan 8.240 nan 0.000 0.499 47 G N 1.565 110.208 108.800 -0.261 0.000 2.148 47 G HA2 -0.206 3.761 3.960 0.012 0.000 0.254 47 G HA3 -0.206 3.761 3.960 0.012 0.000 0.254 47 G C -0.107 174.733 174.900 -0.101 0.000 0.981 47 G CA 0.288 45.276 45.100 -0.187 0.000 0.670 47 G HN 0.640 nan 8.290 nan 0.000 0.528 48 L N 0.162 121.277 121.223 -0.180 0.000 2.334 48 L HA 0.518 4.865 4.340 0.012 0.000 0.277 48 L C 1.213 178.088 176.870 0.007 0.000 1.075 48 L CA -0.965 53.866 54.840 -0.014 0.000 0.804 48 L CB 0.958 43.022 42.059 0.008 0.000 1.174 48 L HN 0.071 nan 8.230 nan 0.000 0.438 49 R N 2.080 122.674 120.500 0.158 0.000 2.347 49 R HA 0.394 4.741 4.340 0.012 0.000 0.304 49 R C -0.636 175.739 176.300 0.124 0.000 1.072 49 R CA -0.314 55.901 56.100 0.190 0.000 0.980 49 R CB 1.026 31.445 30.300 0.197 0.000 0.986 49 R HN 0.494 nan 8.270 nan 0.000 0.448 50 V N -0.709 119.269 119.914 0.106 0.000 3.001 50 V HA 0.885 5.012 4.120 0.012 0.000 0.314 50 V C -0.496 175.629 176.094 0.051 0.000 1.099 50 V CA -1.213 61.124 62.300 0.062 0.000 0.989 50 V CB 2.034 33.883 31.823 0.043 0.000 1.040 50 V HN 0.767 nan 8.190 nan 0.000 0.434 51 A N 2.390 125.229 122.820 0.032 0.000 2.303 51 A HA 0.823 5.150 4.320 0.012 0.000 0.320 51 A C -0.594 177.000 177.584 0.017 0.000 1.192 51 A CA -0.619 51.436 52.037 0.031 0.000 0.821 51 A CB 1.195 20.218 19.000 0.039 0.000 1.188 51 A HN 1.296 nan 8.150 nan 0.000 0.492 52 V N 3.154 123.101 119.914 0.056 0.000 2.384 52 V HA 0.397 4.524 4.120 0.012 0.000 0.287 52 V C 0.173 176.420 176.094 0.254 0.000 1.020 52 V CA -0.575 61.799 62.300 0.123 0.000 0.850 52 V CB 1.398 33.344 31.823 0.205 0.000 0.987 52 V HN 0.873 nan 8.190 nan 0.000 0.436 53 K N 4.643 125.101 120.400 0.097 0.000 2.339 53 K HA 0.420 4.747 4.320 0.012 0.000 0.264 53 K C -0.417 176.052 176.600 -0.219 0.000 0.986 53 K CA -0.657 55.641 56.287 0.018 0.000 0.866 53 K CB 1.017 33.480 32.500 -0.061 0.000 1.103 53 K HN 0.647 nan 8.250 nan 0.000 0.441 54 K N 6.434 126.567 120.400 -0.444 0.000 2.253 54 K HA 0.222 4.549 4.320 0.012 0.000 0.277 54 K C -0.501 175.722 176.600 -0.629 0.000 1.053 54 K CA -0.529 55.185 56.287 -0.954 0.000 0.892 54 K CB 0.595 32.074 32.500 -1.703 0.000 1.102 54 K HN 0.605 nan 8.250 nan 0.000 0.469 55 L N 3.652 124.525 121.223 -0.583 0.000 2.416 55 L HA 0.063 4.410 4.340 0.012 0.000 0.272 55 L C 0.427 177.040 176.870 -0.428 0.000 1.161 55 L CA -0.225 54.358 54.840 -0.429 0.000 0.845 55 L CB 1.007 42.822 42.059 -0.407 0.000 1.119 55 L HN 0.718 nan 8.230 nan 0.000 0.464 56 S N 3.430 118.939 115.700 -0.318 0.000 2.452 56 S HA 0.355 4.832 4.470 0.012 0.000 0.284 56 S C 0.229 174.656 174.600 -0.289 0.000 1.171 56 S CA -0.915 57.117 58.200 -0.279 0.000 1.064 56 S CB 0.992 64.074 63.200 -0.196 0.000 0.967 56 S HN 0.663 nan 8.310 nan 0.000 0.484 57 R N 1.459 121.780 120.500 -0.299 0.000 2.965 57 R HA -0.113 4.234 4.340 0.012 0.000 0.245 57 R C -1.852 174.222 176.300 -0.376 0.000 0.861 57 R CA 0.471 56.390 56.100 -0.301 0.000 0.614 57 R CB -1.412 28.729 30.300 -0.265 0.000 1.229 57 R HN 0.652 nan 8.270 nan 0.000 0.503 58 P HA -0.163 nan 4.420 nan 0.000 0.222 58 P C 0.331 177.135 177.300 -0.827 0.000 1.147 58 P CA 1.426 64.042 63.100 -0.807 0.000 0.790 58 P CB 0.149 31.081 31.700 -1.281 0.000 0.780 59 F N -0.205 119.677 119.950 -0.114 0.000 2.835 59 F HA 0.271 4.805 4.527 0.011 0.000 0.342 59 F C 2.047 177.815 175.800 -0.054 0.000 1.202 59 F CA -0.644 57.324 58.000 -0.054 0.000 1.240 59 F CB -0.156 38.802 39.000 -0.070 0.000 1.005 59 F HN -0.134 nan 8.300 nan 0.000 0.507 60 Q N 0.404 120.193 119.800 -0.019 0.000 2.230 60 Q HA 0.024 4.371 4.340 0.012 0.000 0.202 60 Q C 0.698 176.706 176.000 0.012 0.000 0.963 60 Q CA 1.069 56.828 55.803 -0.074 0.000 0.866 60 Q CB 0.111 28.691 28.738 -0.264 0.000 0.931 60 Q HN 0.370 nan 8.270 nan 0.000 0.452 61 S N -1.741 114.029 115.700 0.118 0.000 2.671 61 S HA 0.398 4.875 4.470 0.012 0.000 0.277 61 S C 0.570 175.286 174.600 0.194 0.000 1.165 61 S CA -0.887 57.418 58.200 0.175 0.000 0.822 61 S CB 0.413 63.761 63.200 0.247 0.000 1.150 61 S HN 0.129 nan 8.310 nan 0.000 0.479 62 I N 0.926 121.596 120.570 0.167 0.000 2.163 62 I HA -0.155 4.022 4.170 0.012 0.000 0.243 62 I C 1.903 178.058 176.117 0.064 0.000 1.085 62 I CA 1.191 62.603 61.300 0.187 0.000 1.347 62 I CB -0.332 37.784 38.000 0.194 0.000 1.044 62 I HN 0.590 nan 8.210 nan 0.000 0.408 63 I N 0.350 120.929 120.570 0.015 0.000 2.163 63 I HA -0.300 3.877 4.170 0.012 0.000 0.243 63 I C 2.525 178.523 176.117 -0.197 0.000 1.085 63 I CA 2.035 63.261 61.300 -0.124 0.000 1.347 63 I CB -1.844 36.051 38.000 -0.176 0.000 1.044 63 I HN 0.314 nan 8.210 nan 0.000 0.408 64 H N 0.793 119.826 119.070 -0.061 0.000 2.357 64 H HA 0.039 4.602 4.556 0.012 0.000 0.301 64 H C 2.306 177.579 175.328 -0.093 0.000 1.082 64 H CA 1.572 57.566 56.048 -0.090 0.000 1.342 64 H CB -0.160 29.548 29.762 -0.089 0.000 1.389 64 H HN 0.334 nan 8.280 nan 0.000 0.511 65 A N 1.013 123.909 122.820 0.126 0.000 1.902 65 A HA -0.218 4.109 4.320 0.012 0.000 0.217 65 A C 2.150 179.739 177.584 0.007 0.000 1.181 65 A CA 1.794 53.977 52.037 0.243 0.000 0.623 65 A CB -0.436 18.829 19.000 0.443 0.000 0.818 65 A HN 0.362 nan 8.150 nan 0.000 0.443 66 K N -0.575 119.578 120.400 -0.412 0.000 2.057 66 K HA -0.143 4.184 4.320 0.012 0.000 0.207 66 K C 2.357 178.774 176.600 -0.305 0.000 1.049 66 K CA 1.314 57.095 56.287 -0.844 0.000 0.931 66 K CB -0.188 31.666 32.500 -1.076 0.000 0.714 66 K HN 0.426 nan 8.250 nan 0.000 0.440 67 R N 0.045 120.428 120.500 -0.195 0.000 2.096 67 R HA -0.105 4.242 4.340 0.012 0.000 0.235 67 R C 1.789 178.038 176.300 -0.085 0.000 1.127 67 R CA 1.917 57.944 56.100 -0.121 0.000 0.968 67 R CB -0.285 29.927 30.300 -0.146 0.000 0.861 67 R HN 0.209 nan 8.270 nan 0.000 0.440 68 T N 0.178 114.687 114.554 -0.074 0.000 2.708 68 T HA -0.196 4.161 4.350 0.012 0.000 0.266 68 T C 1.382 176.102 174.700 0.035 0.000 1.037 68 T CA 1.562 63.620 62.100 -0.070 0.000 1.146 68 T CB -0.512 68.251 68.868 -0.175 0.000 0.865 68 T HN 0.360 nan 8.240 nan 0.000 0.435 69 Y N 2.281 122.572 120.300 -0.014 0.000 2.128 69 Y HA -0.171 4.386 4.550 0.012 0.000 0.284 69 Y C 2.690 178.506 175.900 -0.139 0.000 1.154 69 Y CA 1.646 59.728 58.100 -0.031 0.000 1.149 69 Y CB -0.315 38.136 38.460 -0.015 0.000 0.976 69 Y HN -0.009 nan 8.280 nan 0.000 0.505 70 R N 0.415 120.840 120.500 -0.125 0.000 2.083 70 R HA -0.253 4.094 4.340 0.012 0.000 0.237 70 R C 2.374 178.643 176.300 -0.053 0.000 1.137 70 R CA 2.128 58.216 56.100 -0.021 0.000 0.951 70 R CB -0.501 29.907 30.300 0.180 0.000 0.851 70 R HN 0.584 nan 8.270 nan 0.000 0.434 71 E N 0.037 120.187 120.200 -0.083 0.000 2.077 71 E HA -0.211 4.146 4.350 0.012 0.000 0.193 71 E C 2.010 178.549 176.600 -0.102 0.000 0.989 71 E CA 1.117 57.451 56.400 -0.110 0.000 0.800 71 E CB -0.089 29.527 29.700 -0.140 0.000 0.746 71 E HN 0.288 nan 8.360 nan 0.000 0.452 72 L N 1.235 122.390 121.223 -0.114 0.000 2.017 72 L HA -0.146 4.201 4.340 0.012 0.000 0.208 72 L C 2.267 179.088 176.870 -0.081 0.000 1.073 72 L CA 1.639 56.425 54.840 -0.091 0.000 0.745 72 L CB -0.424 41.600 42.059 -0.058 0.000 0.894 72 L HN 0.037 nan 8.230 nan 0.000 0.432 73 R N -0.374 120.002 120.500 -0.207 0.000 2.083 73 R HA -0.126 4.221 4.340 0.012 0.000 0.237 73 R C 2.307 178.697 176.300 0.151 0.000 1.137 73 R CA 1.781 57.823 56.100 -0.096 0.000 0.951 73 R CB -1.106 28.998 30.300 -0.327 0.000 0.851 73 R HN 0.416 nan 8.270 nan 0.000 0.434 74 L N 0.481 121.773 121.223 0.116 0.000 1.994 74 L HA -0.181 4.166 4.340 0.012 0.000 0.208 74 L C 2.560 179.575 176.870 0.241 0.000 1.071 74 L CA 1.231 56.146 54.840 0.126 0.000 0.745 74 L CB -0.507 41.632 42.059 0.134 0.000 0.892 74 L HN 0.117 nan 8.230 nan 0.000 0.431 75 L N -0.551 120.771 121.223 0.164 0.000 2.046 75 L HA -0.227 4.120 4.340 0.012 0.000 0.208 75 L C 2.618 179.613 176.870 0.207 0.000 1.077 75 L CA 1.342 56.295 54.840 0.189 0.000 0.747 75 L CB -0.454 41.637 42.059 0.052 0.000 0.896 75 L HN 0.208 nan 8.230 nan 0.000 0.432 76 K N -1.266 119.249 120.400 0.192 0.000 2.147 76 K HA -0.201 4.126 4.320 0.012 0.000 0.205 76 K C 2.123 178.872 176.600 0.249 0.000 1.049 76 K CA 0.930 57.367 56.287 0.251 0.000 0.936 76 K CB -0.183 32.461 32.500 0.240 0.000 0.722 76 K HN 0.390 nan 8.250 nan 0.000 0.446 77 H N -0.097 119.068 119.070 0.157 0.000 2.403 77 H HA 0.066 4.628 4.556 0.011 0.000 0.298 77 H C 0.224 175.642 175.328 0.150 0.000 1.059 77 H CA 0.479 56.609 56.048 0.136 0.000 1.363 77 H CB 0.378 30.178 29.762 0.063 0.000 1.410 77 H HN -0.009 nan 8.280 nan 0.000 0.528 78 M N 2.223 121.950 119.600 0.211 0.000 2.292 78 M HA 0.093 4.580 4.480 0.012 0.000 0.342 78 M C -0.396 175.980 176.300 0.128 0.000 1.538 78 M CA 0.715 56.140 55.300 0.208 0.000 1.163 78 M CB 0.295 32.965 32.600 0.117 0.000 1.823 78 M HN 0.034 nan 8.290 nan 0.000 0.462 79 K N 3.045 123.501 120.400 0.093 0.000 2.687 79 K HA 0.394 4.721 4.320 0.012 0.000 0.197 79 K C -1.178 175.273 176.600 -0.248 0.000 1.049 79 K CA -0.329 55.944 56.287 -0.023 0.000 1.030 79 K CB 1.088 33.599 32.500 0.018 0.000 1.261 79 K HN 0.635 nan 8.250 nan 0.000 0.565 80 H N -0.419 118.383 119.070 -0.446 0.000 3.038 80 H HA 0.127 4.689 4.556 0.010 0.000 0.362 80 H C 0.300 175.435 175.328 -0.321 0.000 1.167 80 H CA -0.462 55.228 56.048 -0.597 0.000 1.197 80 H CB 1.501 30.532 29.762 -1.218 0.000 1.840 80 H HN 0.330 nan 8.280 nan 0.000 0.540 81 E N 2.025 121.909 120.200 -0.525 0.000 2.130 81 E HA -0.205 4.152 4.350 0.012 0.000 0.196 81 E C 0.260 176.795 176.600 -0.108 0.000 0.998 81 E CA 1.566 57.798 56.400 -0.280 0.000 0.806 81 E CB 0.045 29.561 29.700 -0.307 0.000 0.738 81 E HN 0.578 nan 8.360 nan 0.000 0.459 82 N N -0.382 118.380 118.700 0.104 0.000 2.235 82 N HA 0.072 4.819 4.740 0.012 0.000 0.209 82 N C -1.149 174.360 175.510 -0.001 0.000 1.122 82 N CA -0.240 52.840 53.050 0.050 0.000 0.845 82 N CB 1.255 39.754 38.487 0.021 0.000 1.004 82 N HN -0.160 nan 8.380 nan 0.000 0.499 83 V N 1.418 121.334 119.914 0.004 0.000 2.638 83 V HA 0.290 4.417 4.120 0.012 0.000 0.306 83 V C -0.079 176.061 176.094 0.076 0.000 1.052 83 V CA -1.003 61.273 62.300 -0.040 0.000 0.885 83 V CB 2.199 33.886 31.823 -0.227 0.000 0.999 83 V HN 0.097 nan 8.190 nan 0.000 0.424 84 I N 4.001 124.704 120.570 0.222 0.000 2.742 84 I HA 0.231 4.408 4.170 0.012 0.000 0.287 84 I C 1.005 177.300 176.117 0.296 0.000 1.186 84 I CA 1.153 62.611 61.300 0.265 0.000 1.417 84 I CB 0.352 38.509 38.000 0.261 0.000 1.377 84 I HN 0.818 nan 8.210 nan 0.000 0.556 85 G N 6.402 115.340 108.800 0.231 0.000 2.685 85 G HA2 0.576 4.543 3.960 0.012 0.000 0.298 85 G HA3 0.576 4.543 3.960 0.012 0.000 0.298 85 G C -1.322 173.679 174.900 0.168 0.000 1.277 85 G CA -0.630 44.596 45.100 0.209 0.000 0.986 85 G HN 0.374 nan 8.290 nan 0.000 0.487 86 L N 0.675 122.002 121.223 0.173 0.000 2.257 86 L HA 0.431 4.778 4.340 0.012 0.000 0.290 86 L C 1.079 178.069 176.870 0.200 0.000 1.044 86 L CA -0.273 54.639 54.840 0.119 0.000 0.810 86 L CB 1.051 43.164 42.059 0.089 0.000 1.193 86 L HN 0.524 nan 8.230 nan 0.000 0.425 87 L N 2.463 123.737 121.223 0.086 0.000 2.209 87 L HA 0.186 4.533 4.340 0.012 0.000 0.207 87 L C 0.018 177.036 176.870 0.247 0.000 1.094 87 L CA 0.586 55.504 54.840 0.130 0.000 0.790 87 L CB 0.026 42.068 42.059 -0.028 0.000 0.932 87 L HN 0.631 nan 8.230 nan 0.000 0.447 88 D N -1.970 118.431 120.400 0.002 0.000 2.663 88 D HA 0.399 5.046 4.640 0.012 0.000 0.233 88 D C -1.665 174.384 176.300 -0.419 0.000 1.240 88 D CA -0.217 53.713 54.000 -0.117 0.000 0.774 88 D CB 2.582 43.542 40.800 0.265 0.000 1.443 88 D HN -0.288 nan 8.370 nan 0.000 0.441 89 V N 3.216 122.824 119.914 -0.509 0.000 2.733 89 V HA 0.889 5.016 4.120 0.012 0.000 0.306 89 V C -1.648 174.453 176.094 0.011 0.000 1.084 89 V CA -0.488 61.610 62.300 -0.336 0.000 0.905 89 V CB 1.214 32.774 31.823 -0.437 0.000 1.010 89 V HN 0.530 nan 8.190 nan 0.000 0.424 90 F N 2.597 122.601 119.950 0.089 0.000 2.662 90 F HA 0.908 5.442 4.527 0.011 0.000 0.312 90 F C -0.713 175.292 175.800 0.341 0.000 1.113 90 F CA -0.690 57.437 58.000 0.213 0.000 0.951 90 F CB 1.840 40.988 39.000 0.246 0.000 1.344 90 F HN 0.538 nan 8.300 nan 0.000 0.462 91 T N 1.435 116.360 114.554 0.619 0.000 2.916 91 T HA 0.477 4.834 4.350 0.012 0.000 0.298 91 T C -2.248 172.622 174.700 0.284 0.000 1.031 91 T CA -1.892 60.531 62.100 0.540 0.000 0.993 91 T CB 1.894 71.123 68.868 0.601 0.000 1.045 91 T HN 0.560 nan 8.240 nan 0.000 0.454 92 P HA 0.144 nan 4.420 nan 0.000 0.226 92 P C 0.413 177.538 177.300 -0.292 0.000 1.153 92 P CA 0.134 62.832 63.100 -0.669 0.000 0.777 92 P CB -0.173 31.292 31.700 -0.391 0.000 0.794 93 A N 0.885 123.719 122.820 0.024 0.000 2.511 93 A HA 0.069 4.396 4.320 0.012 0.000 0.242 93 A C 1.295 178.935 177.584 0.093 0.000 1.069 93 A CA -0.047 52.050 52.037 0.100 0.000 0.763 93 A CB -0.076 19.088 19.000 0.274 0.000 1.001 93 A HN 0.066 nan 8.150 nan 0.000 0.498 94 R N 0.648 121.180 120.500 0.054 0.000 2.300 94 R HA 0.112 4.459 4.340 0.012 0.000 0.199 94 R C 0.176 176.532 176.300 0.093 0.000 0.920 94 R CA 0.911 57.050 56.100 0.065 0.000 1.046 94 R CB 0.075 30.393 30.300 0.030 0.000 0.984 94 R HN 0.865 nan 8.270 nan 0.000 0.493 95 S N -1.501 114.230 115.700 0.051 0.000 2.625 95 S HA 0.136 4.613 4.470 0.012 0.000 0.271 95 S C 0.256 174.642 174.600 -0.357 0.000 1.161 95 S CA -0.920 57.249 58.200 -0.051 0.000 0.820 95 S CB 1.157 64.330 63.200 -0.046 0.000 1.137 95 S HN -0.016 nan 8.310 nan 0.000 0.470 96 L N 1.496 122.316 121.223 -0.672 0.000 2.079 96 L HA -0.032 4.315 4.340 0.012 0.000 0.210 96 L C 2.470 179.154 176.870 -0.309 0.000 1.081 96 L CA 2.287 56.625 54.840 -0.837 0.000 0.752 96 L CB -0.990 40.703 42.059 -0.611 0.000 0.896 96 L HN 0.855 nan 8.230 nan 0.000 0.433 97 E N -0.433 119.654 120.200 -0.188 0.000 2.204 97 E HA -0.217 4.140 4.350 0.012 0.000 0.194 97 E C 1.735 178.300 176.600 -0.058 0.000 0.989 97 E CA 1.385 57.725 56.400 -0.100 0.000 0.824 97 E CB -0.482 29.174 29.700 -0.073 0.000 0.756 97 E HN 0.696 nan 8.360 nan 0.000 0.477 98 E N 0.106 120.283 120.200 -0.039 0.000 2.385 98 E HA 0.016 4.373 4.350 0.012 0.000 0.194 98 E C -0.059 176.583 176.600 0.070 0.000 1.013 98 E CA -0.414 55.991 56.400 0.008 0.000 0.866 98 E CB -0.074 29.636 29.700 0.017 0.000 0.832 98 E HN 0.064 nan 8.360 nan 0.000 0.500 99 F N 2.029 121.903 119.950 -0.126 0.000 2.557 99 F HA 0.022 4.556 4.527 0.012 0.000 0.384 99 F C 0.784 176.604 175.800 0.034 0.000 1.057 99 F CA 0.293 58.261 58.000 -0.053 0.000 1.169 99 F CB 0.288 39.169 39.000 -0.197 0.000 1.070 99 F HN -0.195 nan 8.300 nan 0.000 0.554 100 N N 2.215 120.774 118.700 -0.235 0.000 1.952 100 N HA 0.063 4.810 4.740 0.012 0.000 0.228 100 N C -1.641 173.727 175.510 -0.236 0.000 1.398 100 N CA -0.025 52.912 53.050 -0.189 0.000 0.817 100 N CB 0.475 38.917 38.487 -0.074 0.000 1.101 100 N HN 0.447 nan 8.380 nan 0.000 0.498 101 D N -0.015 120.247 120.400 -0.230 0.000 2.738 101 D HA 0.432 5.079 4.640 0.012 0.000 0.237 101 D C -1.008 175.221 176.300 -0.118 0.000 1.123 101 D CA -0.303 53.558 54.000 -0.232 0.000 0.856 101 D CB 2.884 43.604 40.800 -0.133 0.000 1.552 101 D HN -0.248 nan 8.370 nan 0.000 0.480 102 V N 2.505 122.240 119.914 -0.299 0.000 2.531 102 V HA 0.375 4.502 4.120 0.012 0.000 0.301 102 V C -1.194 174.626 176.094 -0.457 0.000 1.034 102 V CA -0.709 61.495 62.300 -0.161 0.000 0.865 102 V CB 1.313 33.075 31.823 -0.101 0.000 0.995 102 V HN 0.402 nan 8.190 nan 0.000 0.424 103 Y N 4.809 124.822 120.300 -0.480 0.000 2.364 103 Y HA 0.727 5.284 4.550 0.011 0.000 0.340 103 Y C -0.134 175.371 175.900 -0.659 0.000 0.975 103 Y CA -0.779 56.890 58.100 -0.718 0.000 1.089 103 Y CB 1.773 39.445 38.460 -1.313 0.000 1.192 103 Y HN 0.432 nan 8.280 nan 0.000 0.454 104 L N 4.178 125.221 121.223 -0.301 0.000 2.341 104 L HA 0.773 5.120 4.340 0.012 0.000 0.278 104 L C -0.979 175.791 176.870 -0.166 0.000 1.005 104 L CA -1.048 53.651 54.840 -0.236 0.000 0.818 104 L CB 1.660 43.608 42.059 -0.186 0.000 1.259 104 L HN 0.292 nan 8.230 nan 0.000 0.418 105 V N 1.526 121.350 119.914 -0.150 0.000 2.540 105 V HA 0.698 4.825 4.120 0.012 0.000 0.302 105 V C -0.058 175.997 176.094 -0.066 0.000 1.035 105 V CA -0.314 61.926 62.300 -0.100 0.000 0.873 105 V CB 1.814 33.581 31.823 -0.093 0.000 0.992 105 V HN 0.863 nan 8.190 nan 0.000 0.428 106 T N 1.686 116.211 114.554 -0.048 0.000 2.696 106 T HA 0.504 4.861 4.350 0.012 0.000 0.291 106 T C -0.776 173.890 174.700 -0.057 0.000 1.095 106 T CA -0.584 61.491 62.100 -0.041 0.000 1.026 106 T CB 1.095 69.990 68.868 0.045 0.000 1.390 106 T HN 0.789 nan 8.240 nan 0.000 0.513 107 H N 0.810 119.913 119.070 0.055 0.000 2.928 107 H HA 0.339 4.902 4.556 0.011 0.000 0.338 107 H C -0.031 175.326 175.328 0.048 0.000 1.047 107 H CA -0.146 55.934 56.048 0.053 0.000 1.435 107 H CB 0.269 30.060 29.762 0.048 0.000 1.428 107 H HN 0.207 nan 8.280 nan 0.000 0.590 108 L N 4.140 125.460 121.223 0.163 0.000 2.315 108 L HA 0.165 4.512 4.340 0.012 0.000 0.283 108 L C -0.802 176.134 176.870 0.110 0.000 1.089 108 L CA -0.037 54.871 54.840 0.114 0.000 0.833 108 L CB 0.077 42.195 42.059 0.098 0.000 1.170 108 L HN 0.557 nan 8.230 nan 0.000 0.442 109 M N 3.794 123.443 119.600 0.081 0.000 2.423 109 M HA 0.344 4.831 4.480 0.012 0.000 0.335 109 M C 1.285 177.611 176.300 0.044 0.000 1.177 109 M CA -0.276 55.059 55.300 0.057 0.000 1.038 109 M CB 1.029 33.654 32.600 0.043 0.000 1.641 109 M HN 0.683 nan 8.290 nan 0.000 0.455 110 G N 1.420 110.242 108.800 0.037 0.000 2.421 110 G HA2 0.304 4.271 3.960 0.012 0.000 0.217 110 G HA3 0.304 4.271 3.960 0.012 0.000 0.217 110 G C 0.364 175.277 174.900 0.021 0.000 1.143 110 G CA 0.858 45.977 45.100 0.031 0.000 0.784 110 G HN 0.825 nan 8.290 nan 0.000 0.541 111 A N -0.427 122.402 122.820 0.016 0.000 2.581 111 A HA 0.607 4.934 4.320 0.012 0.000 0.290 111 A C -1.624 175.960 177.584 -0.000 0.000 1.119 111 A CA -0.120 51.921 52.037 0.007 0.000 0.670 111 A CB 0.968 19.971 19.000 0.006 0.000 1.280 111 A HN 0.221 nan 8.150 nan 0.000 0.425 112 D N -1.139 119.257 120.400 -0.007 0.000 2.506 112 D HA 0.489 5.136 4.640 0.012 0.000 0.254 112 D C 0.610 176.895 176.300 -0.026 0.000 1.089 112 D CA -0.636 53.352 54.000 -0.020 0.000 1.050 112 D CB 0.471 41.257 40.800 -0.025 0.000 1.221 112 D HN 0.241 nan 8.370 nan 0.000 0.589 113 L N 0.441 121.639 121.223 -0.042 0.000 2.201 113 L HA 0.013 4.360 4.340 0.012 0.000 0.212 113 L C 1.519 178.372 176.870 -0.028 0.000 1.105 113 L CA 1.569 56.383 54.840 -0.043 0.000 0.775 113 L CB -1.267 40.751 42.059 -0.068 0.000 0.913 113 L HN 0.471 nan 8.230 nan 0.000 0.440 114 N N -0.537 118.148 118.700 -0.025 0.000 2.104 114 N HA -0.220 4.527 4.740 0.012 0.000 0.190 114 N C 1.367 176.880 175.510 0.006 0.000 1.024 114 N CA 1.695 54.745 53.050 0.001 0.000 0.853 114 N CB -0.223 38.268 38.487 0.006 0.000 1.008 114 N HN 0.532 nan 8.380 nan 0.000 0.424 115 N N 0.232 118.931 118.700 -0.001 0.000 2.244 115 N HA -0.064 4.684 4.740 0.012 0.000 0.183 115 N C 1.134 176.641 175.510 -0.004 0.000 1.016 115 N CA 0.596 53.646 53.050 0.001 0.000 0.866 115 N CB 0.117 38.604 38.487 -0.000 0.000 0.980 115 N HN 0.181 nan 8.380 nan 0.000 0.430 116 I N 0.496 121.060 120.570 -0.011 0.000 2.233 116 I HA -0.114 4.063 4.170 0.012 0.000 0.243 116 I C 2.154 178.259 176.117 -0.021 0.000 1.093 116 I CA 0.942 62.230 61.300 -0.021 0.000 1.380 116 I CB -1.136 36.849 38.000 -0.025 0.000 1.067 116 I HN -0.017 nan 8.210 nan 0.000 0.413 117 V N 1.777 121.686 119.914 -0.007 0.000 2.307 117 V HA -0.211 3.916 4.120 0.012 0.000 0.245 117 V C 1.117 177.216 176.094 0.007 0.000 1.045 117 V CA 1.249 63.551 62.300 0.003 0.000 1.024 117 V CB -1.137 30.697 31.823 0.018 0.000 0.651 117 V HN 0.695 nan 8.190 nan 0.000 0.449 118 K N -0.396 120.012 120.400 0.013 0.000 3.834 118 K HA -0.326 4.001 4.320 0.012 0.000 0.276 118 K C 0.262 176.873 176.600 0.019 0.000 0.850 118 K CA 0.499 56.796 56.287 0.017 0.000 0.704 118 K CB -2.791 29.714 32.500 0.009 0.000 1.644 118 K HN 0.434 nan 8.250 nan 0.000 0.440 119 C N -0.844 118.472 119.300 0.026 0.000 4.252 119 C HA -0.257 4.210 4.460 0.012 0.000 0.285 119 C C 0.759 175.758 174.990 0.014 0.000 1.466 119 C CA 1.501 60.533 59.018 0.023 0.000 1.946 119 C CB -2.597 25.158 27.740 0.025 0.000 1.366 119 C HN 0.978 nan 8.230 nan 0.000 0.783 120 Q N -0.666 119.141 119.800 0.011 0.000 2.433 120 Q HA 0.677 5.024 4.340 0.012 0.000 0.279 120 Q C -0.778 175.228 176.000 0.010 0.000 1.105 120 Q CA -0.955 54.853 55.803 0.008 0.000 0.815 120 Q CB 1.474 30.215 28.738 0.004 0.000 1.403 120 Q HN 0.418 nan 8.270 nan 0.000 0.435 121 K N 1.188 121.596 120.400 0.014 0.000 2.326 121 K HA 0.216 4.544 4.320 0.012 0.000 0.275 121 K C -0.706 175.908 176.600 0.023 0.000 1.018 121 K CA -0.309 55.992 56.287 0.023 0.000 0.962 121 K CB 0.459 32.976 32.500 0.029 0.000 0.953 121 K HN 0.369 nan 8.250 nan 0.000 0.475 122 L N 1.463 122.708 121.223 0.036 0.000 2.375 122 L HA 0.209 4.556 4.340 0.012 0.000 0.268 122 L C 0.776 177.707 176.870 0.101 0.000 1.058 122 L CA -0.197 54.671 54.840 0.047 0.000 0.803 122 L CB 1.261 43.353 42.059 0.055 0.000 1.212 122 L HN 0.742 nan 8.230 nan 0.000 0.451 123 T N -2.842 111.808 114.554 0.160 0.000 2.900 123 T HA 0.030 4.387 4.350 0.012 0.000 0.307 123 T C 0.845 175.655 174.700 0.184 0.000 1.065 123 T CA -0.218 61.989 62.100 0.179 0.000 1.105 123 T CB 0.452 69.458 68.868 0.230 0.000 0.979 123 T HN 0.662 nan 8.240 nan 0.000 0.544 124 D N 0.538 121.023 120.400 0.143 0.000 2.149 124 D HA -0.156 4.491 4.640 0.012 0.000 0.198 124 D C 1.624 178.007 176.300 0.138 0.000 0.990 124 D CA 1.585 55.681 54.000 0.160 0.000 0.839 124 D CB -0.298 40.591 40.800 0.148 0.000 0.948 124 D HN 0.832 nan 8.370 nan 0.000 0.460 125 D N -1.296 119.158 120.400 0.091 0.000 2.117 125 D HA -0.193 4.454 4.640 0.012 0.000 0.197 125 D C 1.884 178.228 176.300 0.072 0.000 0.987 125 D CA 1.159 55.188 54.000 0.049 0.000 0.829 125 D CB -0.077 40.700 40.800 -0.038 0.000 0.961 125 D HN 0.327 nan 8.370 nan 0.000 0.460 126 H N -0.520 118.630 119.070 0.133 0.000 2.353 126 H HA -0.056 4.507 4.556 0.012 0.000 0.300 126 H C 2.302 177.719 175.328 0.148 0.000 1.090 126 H CA 1.271 57.411 56.048 0.153 0.000 1.327 126 H CB -0.184 29.646 29.762 0.113 0.000 1.383 126 H HN 0.130 nan 8.280 nan 0.000 0.508 127 V N 1.275 121.343 119.914 0.257 0.000 2.295 127 V HA -0.266 3.861 4.120 0.012 0.000 0.246 127 V C 2.489 178.730 176.094 0.246 0.000 1.049 127 V CA 1.637 64.071 62.300 0.225 0.000 1.024 127 V CB -0.552 31.411 31.823 0.234 0.000 0.648 127 V HN 0.392 nan 8.190 nan 0.000 0.447 128 Q N -1.038 118.868 119.800 0.177 0.000 2.045 128 Q HA -0.273 4.074 4.340 0.012 0.000 0.206 128 Q C 2.195 178.286 176.000 0.151 0.000 0.991 128 Q CA 2.407 58.267 55.803 0.094 0.000 0.851 128 Q CB -0.350 28.359 28.738 -0.048 0.000 0.911 128 Q HN 0.638 nan 8.270 nan 0.000 0.418 129 F N 0.861 120.671 119.950 -0.232 0.000 2.146 129 F HA -0.129 4.404 4.527 0.011 0.000 0.298 129 F C 1.753 177.442 175.800 -0.185 0.000 1.096 129 F CA 1.149 58.825 58.000 -0.540 0.000 1.275 129 F CB -0.261 38.465 39.000 -0.456 0.000 1.008 129 F HN -0.031 nan 8.300 nan 0.000 0.480 130 L N -0.357 120.779 121.223 -0.146 0.000 2.027 130 L HA -0.234 4.114 4.340 0.012 0.000 0.206 130 L C 2.460 179.241 176.870 -0.148 0.000 1.074 130 L CA 0.755 55.471 54.840 -0.208 0.000 0.745 130 L CB -0.690 41.336 42.059 -0.054 0.000 0.898 130 L HN 0.082 nan 8.230 nan 0.000 0.433 131 I N -0.964 119.615 120.570 0.015 0.000 2.315 131 I HA -0.310 3.867 4.170 0.012 0.000 0.248 131 I C 2.507 178.526 176.117 -0.164 0.000 1.117 131 I CA 1.518 62.845 61.300 0.045 0.000 1.404 131 I CB -1.218 36.967 38.000 0.308 0.000 1.071 131 I HN 0.268 nan 8.210 nan 0.000 0.419 132 Y N 2.338 122.427 120.300 -0.352 0.000 2.114 132 Y HA -0.315 4.241 4.550 0.010 0.000 0.282 132 Y C 2.745 178.387 175.900 -0.429 0.000 1.165 132 Y CA 2.067 59.769 58.100 -0.663 0.000 1.148 132 Y CB -0.400 37.785 38.460 -0.459 0.000 0.972 132 Y HN 0.242 nan 8.280 nan 0.000 0.504 133 Q N -0.124 119.424 119.800 -0.420 0.000 2.084 133 Q HA -0.162 4.185 4.340 0.012 0.000 0.202 133 Q C 2.352 178.134 176.000 -0.363 0.000 0.978 133 Q CA 2.035 57.589 55.803 -0.416 0.000 0.844 133 Q CB -0.220 28.274 28.738 -0.407 0.000 0.898 133 Q HN 0.575 nan 8.270 nan 0.000 0.426 134 I N 0.590 120.974 120.570 -0.311 0.000 2.163 134 I HA -0.313 3.864 4.170 0.012 0.000 0.243 134 I C 2.160 178.102 176.117 -0.292 0.000 1.085 134 I CA 1.222 62.371 61.300 -0.252 0.000 1.347 134 I CB -0.252 37.635 38.000 -0.189 0.000 1.044 134 I HN 0.193 nan 8.210 nan 0.000 0.408 135 L N 0.040 121.053 121.223 -0.351 0.000 2.093 135 L HA -0.184 4.163 4.340 0.012 0.000 0.208 135 L C 2.759 179.400 176.870 -0.382 0.000 1.085 135 L CA 1.118 55.749 54.840 -0.348 0.000 0.755 135 L CB -0.498 41.332 42.059 -0.382 0.000 0.904 135 L HN 0.204 nan 8.230 nan 0.000 0.435 136 R N 0.177 120.376 120.500 -0.503 0.000 2.073 136 R HA -0.142 4.205 4.340 0.012 0.000 0.234 136 R C 2.283 178.397 176.300 -0.310 0.000 1.134 136 R CA 1.562 57.428 56.100 -0.391 0.000 0.952 136 R CB -0.531 29.483 30.300 -0.477 0.000 0.850 136 R HN 0.366 nan 8.270 nan 0.000 0.433 137 G N 0.945 109.541 108.800 -0.340 0.000 2.440 137 G HA2 -0.244 3.723 3.960 0.012 0.000 0.218 137 G HA3 -0.244 3.723 3.960 0.012 0.000 0.218 137 G C 1.468 176.122 174.900 -0.409 0.000 1.154 137 G CA 0.665 45.480 45.100 -0.474 0.000 0.767 137 G HN 0.238 nan 8.290 nan 0.000 0.552 138 L N 0.120 121.126 121.223 -0.362 0.000 2.046 138 L HA -0.058 4.289 4.340 0.012 0.000 0.208 138 L C 2.859 179.456 176.870 -0.455 0.000 1.077 138 L CA 1.463 56.022 54.840 -0.469 0.000 0.747 138 L CB -0.346 41.424 42.059 -0.482 0.000 0.896 138 L HN 0.257 nan 8.230 nan 0.000 0.432 139 K N -0.216 120.020 120.400 -0.273 0.000 2.044 139 K HA -0.293 4.034 4.320 0.012 0.000 0.210 139 K C 2.272 178.819 176.600 -0.089 0.000 1.049 139 K CA 2.049 58.261 56.287 -0.125 0.000 0.927 139 K CB -0.351 32.108 32.500 -0.069 0.000 0.713 139 K HN 0.184 nan 8.250 nan 0.000 0.443 140 Y N 1.270 121.394 120.300 -0.292 0.000 2.114 140 Y HA -0.199 4.356 4.550 0.009 0.000 0.284 140 Y C 1.973 177.747 175.900 -0.211 0.000 1.143 140 Y CA 1.855 59.792 58.100 -0.271 0.000 1.135 140 Y CB -0.188 37.936 38.460 -0.559 0.000 0.980 140 Y HN 0.019 nan 8.280 nan 0.000 0.499 141 I N -0.379 120.085 120.570 -0.176 0.000 2.163 141 I HA -0.396 3.781 4.170 0.012 0.000 0.243 141 I C 2.281 178.356 176.117 -0.071 0.000 1.085 141 I CA 1.997 63.178 61.300 -0.199 0.000 1.347 141 I CB -0.632 37.238 38.000 -0.216 0.000 1.044 141 I HN 0.358 nan 8.210 nan 0.000 0.408 142 H N -0.219 118.787 119.070 -0.106 0.000 2.421 142 H HA -0.137 4.425 4.556 0.011 0.000 0.298 142 H C 2.500 177.784 175.328 -0.074 0.000 1.087 142 H CA 1.204 57.215 56.048 -0.063 0.000 1.330 142 H CB 0.024 29.767 29.762 -0.031 0.000 1.388 142 H HN 0.399 nan 8.280 nan 0.000 0.526 143 S N 0.634 116.339 115.700 0.009 0.000 2.442 143 S HA -0.053 4.424 4.470 0.012 0.000 0.236 143 S C 1.993 176.558 174.600 -0.058 0.000 1.007 143 S CA 0.657 58.835 58.200 -0.036 0.000 0.965 143 S CB 0.020 63.175 63.200 -0.075 0.000 0.773 143 S HN 0.407 nan 8.310 nan 0.000 0.504 144 A N 0.799 123.559 122.820 -0.100 0.000 2.337 144 A HA 0.328 4.655 4.320 0.012 0.000 0.227 144 A C 0.366 177.963 177.584 0.023 0.000 1.259 144 A CA 0.219 52.222 52.037 -0.057 0.000 0.870 144 A CB -0.395 18.512 19.000 -0.155 0.000 0.927 144 A HN 0.349 nan 8.150 nan 0.000 0.497 145 D N -0.939 119.474 120.400 0.023 0.000 2.772 145 D HA -0.153 4.494 4.640 0.012 0.000 0.233 145 D C -0.320 176.017 176.300 0.062 0.000 1.143 145 D CA 1.112 55.133 54.000 0.036 0.000 0.700 145 D CB -1.596 39.225 40.800 0.035 0.000 1.076 145 D HN 0.583 nan 8.370 nan 0.000 0.430 146 I N 0.372 120.976 120.570 0.056 0.000 2.412 146 I HA 0.401 4.578 4.170 0.012 0.000 0.296 146 I C 0.737 176.942 176.117 0.147 0.000 0.987 146 I CA -0.863 60.481 61.300 0.072 0.000 1.180 146 I CB 1.529 39.514 38.000 -0.025 0.000 1.340 146 I HN -0.158 nan 8.210 nan 0.000 0.455 147 I N 4.665 125.324 120.570 0.148 0.000 2.441 147 I HA 0.212 4.389 4.170 0.012 0.000 0.295 147 I C 1.141 177.402 176.117 0.240 0.000 0.994 147 I CA -0.567 60.859 61.300 0.209 0.000 1.144 147 I CB 1.620 39.720 38.000 0.167 0.000 1.314 147 I HN 0.663 nan 8.210 nan 0.000 0.445 148 H N 6.319 125.516 119.070 0.212 0.000 2.299 148 H HA -0.040 4.523 4.556 0.011 0.000 0.302 148 H C 1.104 176.511 175.328 0.132 0.000 1.078 148 H CA 2.238 58.397 56.048 0.184 0.000 1.323 148 H CB 0.425 30.279 29.762 0.152 0.000 1.381 148 H HN 0.674 nan 8.280 nan 0.000 0.498 149 R N -1.224 119.478 120.500 0.337 0.000 3.590 149 R HA -0.187 4.160 4.340 0.012 0.000 0.463 149 R C -0.118 176.289 176.300 0.178 0.000 0.657 149 R CA 1.444 57.655 56.100 0.185 0.000 1.512 149 R CB -1.490 28.887 30.300 0.128 0.000 2.154 149 R HN 0.381 nan 8.270 nan 0.000 0.409 150 D N 0.167 120.804 120.400 0.395 0.000 2.865 150 D HA 0.267 4.914 4.640 0.012 0.000 0.347 150 D C -0.737 175.636 176.300 0.123 0.000 1.498 150 D CA -0.228 53.916 54.000 0.240 0.000 0.787 150 D CB 0.451 41.360 40.800 0.180 0.000 1.190 150 D HN 0.109 nan 8.370 nan 0.000 0.445 151 L N 1.920 123.067 121.223 -0.127 0.000 2.462 151 L HA 0.237 4.584 4.340 0.012 0.000 0.272 151 L C 0.428 177.166 176.870 -0.220 0.000 1.166 151 L CA 0.658 55.257 54.840 -0.402 0.000 0.880 151 L CB 0.306 42.151 42.059 -0.356 0.000 1.142 151 L HN 0.161 nan 8.230 nan 0.000 0.473 152 K N 2.356 122.571 120.400 -0.310 0.000 2.607 152 K HA 0.405 4.732 4.320 0.012 0.000 0.287 152 K C -2.785 173.554 176.600 -0.435 0.000 0.996 152 K CA -1.582 54.384 56.287 -0.535 0.000 0.876 152 K CB 1.268 33.508 32.500 -0.434 0.000 1.496 152 K HN -0.071 nan 8.250 nan 0.000 0.415 153 P HA -0.250 nan 4.420 nan 0.000 0.217 153 P C 1.247 178.450 177.300 -0.162 0.000 1.148 153 P CA 2.008 64.947 63.100 -0.269 0.000 0.828 153 P CB 0.055 31.630 31.700 -0.207 0.000 0.783 154 S N -0.559 115.051 115.700 -0.150 0.000 2.474 154 S HA -0.114 4.363 4.470 0.012 0.000 0.235 154 S C 1.220 175.784 174.600 -0.060 0.000 0.997 154 S CA 1.036 59.187 58.200 -0.082 0.000 0.949 154 S CB -1.320 61.842 63.200 -0.065 0.000 0.766 154 S HN 0.258 nan 8.310 nan 0.000 0.517 155 N N 0.835 119.492 118.700 -0.071 0.000 2.273 155 N HA 0.287 5.034 4.740 0.012 0.000 0.231 155 N C -0.640 174.855 175.510 -0.025 0.000 1.134 155 N CA -0.328 52.712 53.050 -0.018 0.000 0.856 155 N CB -0.170 38.349 38.487 0.054 0.000 1.068 155 N HN 0.378 nan 8.380 nan 0.000 0.510 156 L N 0.680 121.865 121.223 -0.062 0.000 2.324 156 L HA 0.709 5.056 4.340 0.012 0.000 0.274 156 L C -0.341 176.502 176.870 -0.045 0.000 1.012 156 L CA -1.005 53.797 54.840 -0.064 0.000 0.859 156 L CB 1.381 43.377 42.059 -0.105 0.000 1.224 156 L HN 0.115 nan 8.230 nan 0.000 0.429 157 A N 3.741 126.547 122.820 -0.022 0.000 2.310 157 A HA 0.854 5.181 4.320 0.012 0.000 0.299 157 A C -0.420 177.151 177.584 -0.022 0.000 1.147 157 A CA -0.413 51.617 52.037 -0.012 0.000 0.818 157 A CB 1.285 20.291 19.000 0.011 0.000 1.096 157 A HN 0.398 nan 8.150 nan 0.000 0.495 158 V N 2.807 122.713 119.914 -0.014 0.000 2.841 158 V HA 0.353 4.480 4.120 0.012 0.000 0.310 158 V C -0.313 175.786 176.094 0.009 0.000 1.090 158 V CA -0.905 61.386 62.300 -0.014 0.000 0.930 158 V CB 2.045 33.858 31.823 -0.017 0.000 1.014 158 V HN 1.142 nan 8.190 nan 0.000 0.425 159 N N 2.321 121.032 118.700 0.018 0.000 2.495 159 N HA 0.275 5.022 4.740 0.012 0.000 0.294 159 N C 0.608 176.148 175.510 0.049 0.000 1.276 159 N CA -0.513 52.557 53.050 0.034 0.000 0.973 159 N CB 0.509 39.017 38.487 0.034 0.000 1.143 159 N HN 0.483 nan 8.380 nan 0.000 0.589 160 E N -0.892 119.339 120.200 0.052 0.000 2.153 160 E HA -0.076 4.281 4.350 0.012 0.000 0.194 160 E C 0.070 176.718 176.600 0.081 0.000 0.988 160 E CA 1.227 57.661 56.400 0.057 0.000 0.811 160 E CB -0.239 29.490 29.700 0.048 0.000 0.746 160 E HN 0.546 nan 8.360 nan 0.000 0.466 161 D N -0.918 119.538 120.400 0.095 0.000 2.325 161 D HA 0.069 4.716 4.640 0.012 0.000 0.234 161 D C -0.093 176.344 176.300 0.228 0.000 1.122 161 D CA 0.053 54.132 54.000 0.131 0.000 0.850 161 D CB -0.061 40.803 40.800 0.107 0.000 0.921 161 D HN 0.088 nan 8.370 nan 0.000 0.513 162 C N 0.860 120.277 119.300 0.196 0.000 4.326 162 C HA -0.187 4.280 4.460 0.012 0.000 0.284 162 C C 0.645 175.707 174.990 0.121 0.000 1.419 162 C CA -0.116 59.030 59.018 0.215 0.000 1.920 162 C CB -2.354 25.620 27.740 0.390 0.000 1.306 162 C HN 0.396 nan 8.230 nan 0.000 0.786 163 E N -0.127 120.139 120.200 0.111 0.000 2.344 163 E HA 0.446 4.803 4.350 0.012 0.000 0.270 163 E C -0.046 176.506 176.600 -0.079 0.000 1.021 163 E CA 0.046 56.447 56.400 0.001 0.000 0.887 163 E CB 0.841 30.572 29.700 0.052 0.000 0.997 163 E HN 0.582 nan 8.360 nan 0.000 0.429 164 L N 3.016 124.144 121.223 -0.158 0.000 2.346 164 L HA 0.478 4.825 4.340 0.012 0.000 0.274 164 L C -1.086 175.721 176.870 -0.104 0.000 1.007 164 L CA -0.559 54.197 54.840 -0.139 0.000 0.818 164 L CB 1.014 42.951 42.059 -0.205 0.000 1.284 164 L HN 0.398 nan 8.230 nan 0.000 0.424 165 K N 5.254 125.617 120.400 -0.062 0.000 2.422 165 K HA 0.521 4.848 4.320 0.012 0.000 0.251 165 K C -1.323 175.283 176.600 0.009 0.000 0.933 165 K CA -0.672 55.602 56.287 -0.023 0.000 0.798 165 K CB 2.595 35.100 32.500 0.008 0.000 1.238 165 K HN 0.500 nan 8.250 nan 0.000 0.428 166 I N 3.717 124.311 120.570 0.040 0.000 2.371 166 I HA 0.145 4.322 4.170 0.012 0.000 0.290 166 I C -0.180 176.105 176.117 0.280 0.000 1.028 166 I CA -0.590 60.778 61.300 0.114 0.000 1.345 166 I CB 0.455 38.510 38.000 0.092 0.000 1.407 166 I HN 0.235 nan 8.210 nan 0.000 0.501 167 L N 5.419 126.786 121.223 0.240 0.000 2.352 167 L HA 0.356 4.703 4.340 0.012 0.000 0.269 167 L C 0.308 177.288 176.870 0.183 0.000 1.034 167 L CA -0.114 54.835 54.840 0.181 0.000 0.806 167 L CB 1.284 43.388 42.059 0.074 0.000 1.244 167 L HN 0.681 nan 8.230 nan 0.000 0.447 168 D N 0.780 121.078 120.400 -0.170 0.000 2.981 168 D HA -0.231 4.416 4.640 0.012 0.000 0.223 168 D C -0.168 175.776 176.300 -0.593 0.000 1.151 168 D CA 0.776 54.587 54.000 -0.315 0.000 0.827 168 D CB -1.523 39.224 40.800 -0.089 0.000 1.101 168 D HN 0.390 nan 8.370 nan 0.000 0.426 169 F N -0.270 119.423 119.950 -0.430 0.000 2.459 169 F HA 0.505 5.041 4.527 0.014 0.000 0.346 169 F C 1.455 177.046 175.800 -0.349 0.000 1.128 169 F CA 0.133 57.730 58.000 -0.672 0.000 1.268 169 F CB 0.471 39.349 39.000 -0.204 0.000 1.161 169 F HN 0.197 nan 8.300 nan 0.000 0.583 176 D N 0.322 120.722 120.400 -0.001 0.000 2.144 176 D HA -0.038 4.609 4.640 0.012 0.000 0.200 176 D C 1.477 177.787 176.300 0.016 0.000 0.978 176 D CA 1.667 55.673 54.000 0.010 0.000 0.833 176 D CB -0.205 40.592 40.800 -0.006 0.000 0.961 176 D HN 0.782 nan 8.370 nan 0.000 0.470 177 D N 0.819 121.221 120.400 0.003 0.000 2.117 177 D HA -0.150 4.497 4.640 0.012 0.000 0.197 177 D C 1.893 178.191 176.300 -0.003 0.000 0.987 177 D CA 1.190 55.191 54.000 0.002 0.000 0.829 177 D CB 0.037 40.835 40.800 -0.004 0.000 0.961 177 D HN 0.355 nan 8.370 nan 0.000 0.460 178 E N -0.538 119.653 120.200 -0.015 0.000 2.427 178 E HA -0.114 4.243 4.350 0.012 0.000 0.196 178 E C 1.398 177.965 176.600 -0.055 0.000 1.028 178 E CA 0.401 56.779 56.400 -0.038 0.000 0.864 178 E CB -0.151 29.523 29.700 -0.044 0.000 0.813 178 E HN 0.356 nan 8.360 nan 0.000 0.514 179 M N 1.483 121.070 119.600 -0.022 0.000 2.495 179 M HA 0.125 4.612 4.480 0.012 0.000 0.237 179 M C 0.148 176.468 176.300 0.034 0.000 1.131 179 M CA 0.470 55.753 55.300 -0.028 0.000 1.032 179 M CB 0.434 33.045 32.600 0.019 0.000 1.513 179 M HN -0.117 nan 8.290 nan 0.000 0.488 180 T N 1.115 115.701 114.554 0.054 0.000 2.806 180 T HA 0.566 4.923 4.350 0.012 0.000 0.290 180 T C 0.754 175.491 174.700 0.061 0.000 0.966 180 T CA 0.497 62.656 62.100 0.100 0.000 1.060 180 T CB 1.491 70.400 68.868 0.068 0.000 0.927 180 T HN 0.650 nan 8.240 nan 0.000 0.485 181 G N 2.199 111.065 108.800 0.110 0.000 2.527 181 G HA2 -0.233 3.734 3.960 0.012 0.000 0.227 181 G HA3 -0.233 3.734 3.960 0.012 0.000 0.227 181 G C -0.712 174.300 174.900 0.188 0.000 1.291 181 G CA -0.589 44.596 45.100 0.141 0.000 0.904 181 G HN 0.736 nan 8.290 nan 0.000 0.577 182 Y N 1.814 122.178 120.300 0.107 0.000 2.570 182 Y HA 0.474 5.031 4.550 0.012 0.000 0.336 182 Y C 0.849 176.763 175.900 0.024 0.000 1.284 182 Y CA 0.019 58.263 58.100 0.240 0.000 1.761 182 Y CB -0.226 38.389 38.460 0.258 0.000 1.724 182 Y HN 1.036 nan 8.280 nan 0.000 0.455 183 V N 1.020 120.609 119.914 -0.542 0.000 2.638 183 V HA 0.722 4.849 4.120 0.012 0.000 0.306 183 V C 0.608 175.636 176.094 -1.777 0.000 1.052 183 V CA -0.413 61.336 62.300 -0.918 0.000 0.885 183 V CB 1.125 32.692 31.823 -0.427 0.000 0.999 183 V HN 0.484 nan 8.190 nan 0.000 0.424 184 A N 2.619 124.460 122.820 -1.632 0.000 2.178 184 A HA -0.043 4.284 4.320 0.012 0.000 0.218 184 A C 2.052 179.405 177.584 -0.385 0.000 1.157 184 A CA 2.056 53.456 52.037 -1.061 0.000 0.689 184 A CB -0.842 17.954 19.000 -0.341 0.000 0.787 184 A HN 1.513 nan 8.150 nan 0.000 0.465 185 T N -3.109 111.210 114.554 -0.393 0.000 2.929 185 T HA -0.094 4.263 4.350 0.012 0.000 0.271 185 T C 1.746 176.359 174.700 -0.144 0.000 1.085 185 T CA 1.418 63.407 62.100 -0.185 0.000 1.125 185 T CB -0.144 68.623 68.868 -0.169 0.000 0.874 185 T HN 0.519 nan 8.240 nan 0.000 0.494 186 R N -1.569 118.771 120.500 -0.266 0.000 2.344 186 R HA 0.172 4.519 4.340 0.012 0.000 0.209 186 R C 1.365 177.653 176.300 -0.020 0.000 0.886 186 R CA -0.204 55.793 56.100 -0.172 0.000 1.040 186 R CB 0.184 30.323 30.300 -0.268 0.000 1.114 186 R HN 0.357 nan 8.270 nan 0.000 0.547 187 W N 0.161 121.372 121.300 -0.148 0.000 2.421 187 W HA -0.104 4.563 4.660 0.011 0.000 0.270 187 W C 0.661 176.963 176.519 -0.361 0.000 1.233 187 W CA 0.682 57.831 57.345 -0.325 0.000 1.226 187 W CB -0.510 28.601 29.460 -0.582 0.000 1.121 187 W HN 0.152 nan 8.180 nan 0.000 0.579 188 Y N -0.428 120.045 120.300 0.288 0.000 2.485 188 Y HA 0.245 4.802 4.550 0.012 0.000 0.260 188 Y C 1.159 177.231 175.900 0.286 0.000 1.173 188 Y CA -0.360 57.902 58.100 0.269 0.000 1.252 188 Y CB -0.253 38.297 38.460 0.151 0.000 1.123 188 Y HN -0.435 nan 8.280 nan 0.000 0.524 189 R N 1.484 122.140 120.500 0.260 0.000 2.390 189 R HA 0.492 4.839 4.340 0.012 0.000 0.291 189 R C 0.262 176.503 176.300 -0.099 0.000 1.070 189 R CA -0.300 55.844 56.100 0.073 0.000 1.014 189 R CB 0.869 31.128 30.300 -0.068 0.000 1.007 189 R HN 0.174 nan 8.270 nan 0.000 0.466 190 A N 5.421 128.063 122.820 -0.296 0.000 2.498 190 A HA 0.154 4.481 4.320 0.012 0.000 0.239 190 A C -1.125 175.937 177.584 -0.870 0.000 1.068 190 A CA -0.992 50.506 52.037 -0.897 0.000 0.766 190 A CB 0.022 18.709 19.000 -0.521 0.000 1.003 190 A HN 0.483 nan 8.150 nan 0.000 0.497 191 P HA -0.224 nan 4.420 nan 0.000 0.216 191 P C 1.099 177.602 177.300 -1.328 0.000 1.150 191 P CA 1.630 64.076 63.100 -1.091 0.000 0.837 191 P CB 0.029 31.056 31.700 -1.121 0.000 0.786 192 E N 1.164 120.733 120.200 -1.051 0.000 2.204 192 E HA -0.152 4.205 4.350 0.012 0.000 0.195 192 E C 2.032 178.358 176.600 -0.458 0.000 0.990 192 E CA 1.243 57.233 56.400 -0.684 0.000 0.821 192 E CB -1.022 28.608 29.700 -0.117 0.000 0.750 192 E HN 0.422 nan 8.360 nan 0.000 0.477 193 I N -2.878 117.402 120.570 -0.483 0.000 3.081 193 I HA 0.141 4.318 4.170 0.012 0.000 0.274 193 I C 2.782 178.708 176.117 -0.319 0.000 1.178 193 I CA 0.111 61.169 61.300 -0.404 0.000 1.460 193 I CB -0.313 37.330 38.000 -0.596 0.000 1.137 193 I HN -0.104 nan 8.210 nan 0.000 0.443 194 M N 1.409 120.785 119.600 -0.374 0.000 2.213 194 M HA -0.043 4.444 4.480 0.012 0.000 0.263 194 M C 1.247 177.460 176.300 -0.145 0.000 1.062 194 M CA 1.926 57.072 55.300 -0.258 0.000 1.105 194 M CB 0.156 32.567 32.600 -0.315 0.000 1.385 194 M HN 0.342 nan 8.290 nan 0.000 0.417 195 L N -0.379 120.663 121.223 -0.301 0.000 2.959 195 L HA 0.266 4.613 4.340 0.012 0.000 0.259 195 L C -0.287 176.551 176.870 -0.054 0.000 1.185 195 L CA -0.308 54.437 54.840 -0.159 0.000 0.998 195 L CB -0.249 41.701 42.059 -0.182 0.000 1.337 195 L HN 0.335 nan 8.230 nan 0.000 0.555 196 N N -0.271 118.379 118.700 -0.083 0.000 2.686 196 N HA -0.248 4.499 4.740 0.012 0.000 0.261 196 N C 0.402 176.040 175.510 0.213 0.000 1.001 196 N CA 0.219 53.303 53.050 0.056 0.000 0.764 196 N CB -0.492 38.040 38.487 0.074 0.000 0.898 196 N HN 0.425 nan 8.380 nan 0.000 0.544 197 W N -0.013 121.302 121.300 0.026 0.000 2.418 197 W HA 0.110 4.777 4.660 0.011 0.000 0.292 197 W C 1.385 177.931 176.519 0.046 0.000 1.213 197 W CA 0.796 58.157 57.345 0.026 0.000 1.283 197 W CB -0.330 29.130 29.460 0.000 0.000 1.119 197 W HN 0.427 nan 8.180 nan 0.000 0.542 198 M N -2.893 116.889 119.600 0.303 0.000 3.012 198 M HA 0.264 4.751 4.480 0.012 0.000 0.272 198 M C -1.033 175.415 176.300 0.247 0.000 1.187 198 M CA -1.044 54.396 55.300 0.233 0.000 0.813 198 M CB 1.744 34.470 32.600 0.210 0.000 1.626 198 M HN -0.210 nan 8.290 nan 0.000 0.507 199 H N 2.289 121.410 119.070 0.086 0.000 3.138 199 H HA 0.346 4.909 4.556 0.011 0.000 0.275 199 H C -1.474 173.866 175.328 0.019 0.000 0.997 199 H CA 0.491 56.538 56.048 -0.002 0.000 1.460 199 H CB -0.250 29.485 29.762 -0.046 0.000 1.524 199 H HN 0.525 nan 8.280 nan 0.000 0.532 200 Y N 3.265 123.421 120.300 -0.241 0.000 2.408 200 Y HA 0.446 5.003 4.550 0.012 0.000 0.324 200 Y C -0.219 175.465 175.900 -0.360 0.000 1.302 200 Y CA -1.109 56.852 58.100 -0.230 0.000 1.384 200 Y CB 0.757 39.147 38.460 -0.118 0.000 1.367 200 Y HN 0.738 nan 8.280 nan 0.000 0.525 201 N N -1.698 116.990 118.700 -0.021 0.000 3.479 201 N HA 0.204 4.951 4.740 0.012 0.000 0.336 201 N C 0.105 175.621 175.510 0.010 0.000 1.623 201 N CA -0.814 52.175 53.050 -0.102 0.000 0.759 201 N CB 0.413 38.809 38.487 -0.151 0.000 2.016 201 N HN 0.669 nan 8.380 nan 0.000 0.637 202 Q N -0.709 119.011 119.800 -0.133 0.000 2.248 202 Q HA -0.164 4.183 4.340 0.012 0.000 0.208 202 Q C 1.151 177.056 176.000 -0.158 0.000 0.984 202 Q CA 2.278 57.882 55.803 -0.330 0.000 0.875 202 Q CB -0.765 27.521 28.738 -0.754 0.000 0.910 202 Q HN 0.873 nan 8.270 nan 0.000 0.433 203 T N -0.961 113.571 114.554 -0.037 0.000 2.946 203 T HA -0.118 4.239 4.350 0.012 0.000 0.271 203 T C 2.011 176.789 174.700 0.130 0.000 1.104 203 T CA 1.139 63.279 62.100 0.068 0.000 1.114 203 T CB -0.807 68.104 68.868 0.073 0.000 0.867 203 T HN 0.312 nan 8.240 nan 0.000 0.513 204 V N 0.497 120.472 119.914 0.102 0.000 2.392 204 V HA -0.176 3.951 4.120 0.012 0.000 0.249 204 V C 2.094 178.293 176.094 0.175 0.000 1.059 204 V CA 2.064 64.417 62.300 0.089 0.000 1.051 204 V CB -0.845 30.957 31.823 -0.035 0.000 0.658 204 V HN 0.253 nan 8.190 nan 0.000 0.455 205 D N 0.558 121.078 120.400 0.199 0.000 2.178 205 D HA -0.041 4.606 4.640 0.012 0.000 0.202 205 D C 2.203 178.622 176.300 0.199 0.000 0.974 205 D CA 1.332 55.463 54.000 0.218 0.000 0.841 205 D CB -0.117 40.878 40.800 0.325 0.000 0.953 205 D HN 0.427 nan 8.370 nan 0.000 0.478 206 I N 0.390 121.094 120.570 0.224 0.000 2.315 206 I HA -0.210 3.967 4.170 0.012 0.000 0.248 206 I C 2.360 178.594 176.117 0.195 0.000 1.117 206 I CA 0.657 62.065 61.300 0.180 0.000 1.404 206 I CB -1.013 37.091 38.000 0.172 0.000 1.071 206 I HN 0.274 nan 8.210 nan 0.000 0.419 207 W N 2.194 123.544 121.300 0.084 0.000 2.335 207 W HA -0.245 4.422 4.660 0.011 0.000 0.311 207 W C 2.539 179.133 176.519 0.126 0.000 1.213 207 W CA 1.942 59.348 57.345 0.102 0.000 1.274 207 W CB -0.274 29.230 29.460 0.073 0.000 1.148 207 W HN 0.111 nan 8.180 nan 0.000 0.498 208 S N 0.773 116.673 115.700 0.333 0.000 2.370 208 S HA -0.200 4.277 4.470 0.012 0.000 0.226 208 S C 1.845 176.511 174.600 0.109 0.000 1.033 208 S CA 1.771 60.121 58.200 0.250 0.000 1.011 208 S CB -0.849 62.463 63.200 0.186 0.000 0.852 208 S HN 0.134 nan 8.310 nan 0.000 0.457 209 V N 1.861 121.806 119.914 0.052 0.000 2.332 209 V HA -0.171 3.957 4.120 0.012 0.000 0.248 209 V C 2.658 178.735 176.094 -0.028 0.000 1.055 209 V CA 1.924 64.224 62.300 -0.000 0.000 1.038 209 V CB -1.629 30.192 31.823 -0.004 0.000 0.651 209 V HN 0.590 nan 8.190 nan 0.000 0.450 210 G N -0.964 107.793 108.800 -0.072 0.000 2.446 210 G HA2 -0.297 3.671 3.960 0.012 0.000 0.217 210 G HA3 -0.297 3.671 3.960 0.012 0.000 0.217 210 G C 1.744 176.538 174.900 -0.177 0.000 1.168 210 G CA 1.443 46.445 45.100 -0.163 0.000 0.771 210 G HN 0.543 nan 8.290 nan 0.000 0.551 211 C N 0.247 119.461 119.300 -0.143 0.000 2.429 211 C HA 0.046 4.513 4.460 0.012 0.000 0.277 211 C C 2.860 177.896 174.990 0.077 0.000 1.262 211 C CA 0.534 59.520 59.018 -0.053 0.000 1.733 211 C CB -1.021 26.801 27.740 0.137 0.000 2.010 211 C HN 0.474 nan 8.230 nan 0.000 0.483 212 I N 0.390 121.034 120.570 0.123 0.000 2.202 212 I HA -0.276 3.901 4.170 0.012 0.000 0.242 212 I C 2.667 178.791 176.117 0.011 0.000 1.091 212 I CA 1.735 63.081 61.300 0.077 0.000 1.368 212 I CB -0.473 37.511 38.000 -0.026 0.000 1.058 212 I HN 0.355 nan 8.210 nan 0.000 0.410 213 M N 0.827 120.409 119.600 -0.030 0.000 2.080 213 M HA -0.262 4.225 4.480 0.012 0.000 0.260 213 M C 2.438 178.669 176.300 -0.114 0.000 1.068 213 M CA 2.354 57.621 55.300 -0.055 0.000 1.109 213 M CB -0.173 32.382 32.600 -0.076 0.000 1.342 213 M HN 0.275 nan 8.290 nan 0.000 0.405 214 A N -0.036 122.677 122.820 -0.178 0.000 1.883 214 A HA -0.280 4.047 4.320 0.012 0.000 0.217 214 A C 1.964 179.516 177.584 -0.054 0.000 1.186 214 A CA 2.241 54.157 52.037 -0.203 0.000 0.624 214 A CB -1.063 17.835 19.000 -0.169 0.000 0.822 214 A HN 0.747 nan 8.150 nan 0.000 0.444 215 E N -0.197 119.988 120.200 -0.025 0.000 2.110 215 E HA -0.143 4.214 4.350 0.012 0.000 0.193 215 E C 1.913 178.525 176.600 0.019 0.000 0.988 215 E CA 1.006 57.414 56.400 0.013 0.000 0.804 215 E CB -0.212 29.535 29.700 0.078 0.000 0.745 215 E HN 0.656 nan 8.360 nan 0.000 0.458 216 L N 0.409 121.641 121.223 0.015 0.000 2.083 216 L HA -0.183 4.164 4.340 0.012 0.000 0.209 216 L C 2.496 179.383 176.870 0.028 0.000 1.083 216 L CA 0.796 55.651 54.840 0.025 0.000 0.752 216 L CB -0.393 41.688 42.059 0.036 0.000 0.899 216 L HN 0.254 nan 8.230 nan 0.000 0.433 217 L N -0.541 120.686 121.223 0.007 0.000 2.109 217 L HA -0.122 4.225 4.340 0.012 0.000 0.207 217 L C 2.616 179.510 176.870 0.041 0.000 1.086 217 L CA 1.747 56.595 54.840 0.013 0.000 0.760 217 L CB -0.569 41.455 42.059 -0.057 0.000 0.910 217 L HN 0.433 nan 8.230 nan 0.000 0.437 218 T N -5.141 109.440 114.554 0.046 0.000 3.015 218 T HA 0.245 4.602 4.350 0.012 0.000 0.250 218 T C 1.510 176.220 174.700 0.017 0.000 1.057 218 T CA 0.511 62.638 62.100 0.045 0.000 1.066 218 T CB 0.761 69.660 68.868 0.053 0.000 0.959 218 T HN 0.370 nan 8.240 nan 0.000 0.488 219 G N 1.972 110.781 108.800 0.015 0.000 2.159 219 G HA2 -0.203 3.764 3.960 0.012 0.000 0.256 219 G HA3 -0.203 3.764 3.960 0.012 0.000 0.256 219 G C 0.029 174.929 174.900 0.001 0.000 0.977 219 G CA -0.057 45.049 45.100 0.011 0.000 0.652 219 G HN 0.678 nan 8.290 nan 0.000 0.531 220 R N 0.213 120.702 120.500 -0.019 0.000 2.750 220 R HA 0.544 4.891 4.340 0.012 0.000 0.281 220 R C -0.016 176.226 176.300 -0.097 0.000 0.972 220 R CA -0.438 55.628 56.100 -0.057 0.000 0.912 220 R CB 0.688 30.939 30.300 -0.082 0.000 1.187 220 R HN 0.148 nan 8.270 nan 0.000 0.464 221 T N 2.748 117.207 114.554 -0.158 0.000 2.908 221 T HA -0.040 4.317 4.350 0.012 0.000 0.301 221 T C 1.595 176.083 174.700 -0.354 0.000 1.019 221 T CA -0.092 61.841 62.100 -0.278 0.000 1.152 221 T CB 0.460 68.984 68.868 -0.572 0.000 0.966 221 T HN 0.363 nan 8.240 nan 0.000 0.540 222 L N 2.787 123.763 121.223 -0.412 0.000 2.023 222 L HA 0.251 4.598 4.340 0.012 0.000 0.205 222 L C 0.559 176.969 176.870 -0.767 0.000 1.073 222 L CA 1.629 56.085 54.840 -0.641 0.000 0.745 222 L CB -0.189 41.369 42.059 -0.835 0.000 0.900 222 L HN 0.712 nan 8.230 nan 0.000 0.435 223 F N 1.199 120.984 119.950 -0.276 0.000 2.449 223 F HA 0.369 4.903 4.527 0.011 0.000 0.329 223 F C -1.974 173.519 175.800 -0.512 0.000 1.245 223 F CA -1.712 56.137 58.000 -0.252 0.000 1.193 223 F CB 0.392 39.348 39.000 -0.074 0.000 1.425 223 F HN 0.035 nan 8.300 nan 0.000 0.544 224 P HA 0.105 nan 4.420 nan 0.000 0.225 224 P C 0.566 177.649 177.300 -0.361 0.000 1.813 224 P CA 0.249 62.619 63.100 -1.215 0.000 1.013 224 P CB 0.232 31.378 31.700 -0.924 0.000 1.961 225 G N 1.298 110.057 108.800 -0.067 0.000 2.491 225 G HA2 0.190 4.157 3.960 0.012 0.000 0.242 225 G HA3 0.190 4.157 3.960 0.012 0.000 0.242 225 G C 1.170 176.345 174.900 0.458 0.000 1.266 225 G CA -0.162 45.069 45.100 0.217 0.000 0.844 225 G HN 0.332 nan 8.290 nan 0.000 0.571 226 T N -1.759 113.015 114.554 0.366 0.000 3.088 226 T HA 0.189 4.546 4.350 0.012 0.000 0.259 226 T C 0.400 175.264 174.700 0.274 0.000 1.122 226 T CA 0.860 63.189 62.100 0.382 0.000 1.095 226 T CB -0.286 68.695 68.868 0.190 0.000 0.930 226 T HN 0.767 nan 8.240 nan 0.000 0.508 227 D N -2.118 118.417 120.400 0.225 0.000 2.738 227 D HA 0.184 4.831 4.640 0.012 0.000 0.308 227 D C 0.431 176.841 176.300 0.183 0.000 1.311 227 D CA -0.913 53.208 54.000 0.203 0.000 0.799 227 D CB 0.082 40.986 40.800 0.175 0.000 1.332 227 D HN -0.036 nan 8.370 nan 0.000 0.441 228 H N -0.520 118.578 119.070 0.047 0.000 2.319 228 H HA -0.103 4.460 4.556 0.012 0.000 0.297 228 H C 1.499 176.847 175.328 0.033 0.000 1.097 228 H CA 1.488 57.548 56.048 0.019 0.000 1.285 228 H CB 0.071 29.822 29.762 -0.019 0.000 1.368 228 H HN 0.309 nan 8.280 nan 0.000 0.495 229 I N 0.871 121.548 120.570 0.178 0.000 2.202 229 I HA -0.200 3.977 4.170 0.012 0.000 0.242 229 I C 2.314 178.513 176.117 0.137 0.000 1.091 229 I CA 1.237 62.624 61.300 0.145 0.000 1.368 229 I CB -1.070 36.989 38.000 0.099 0.000 1.058 229 I HN 0.212 nan 8.210 nan 0.000 0.410 230 D N 0.537 121.011 120.400 0.123 0.000 2.123 230 D HA -0.267 4.380 4.640 0.012 0.000 0.196 230 D C 2.266 178.626 176.300 0.099 0.000 0.992 230 D CA 1.389 55.454 54.000 0.109 0.000 0.833 230 D CB 0.029 40.898 40.800 0.116 0.000 0.954 230 D HN 0.312 nan 8.370 nan 0.000 0.455 231 Q N -0.749 119.111 119.800 0.099 0.000 2.084 231 Q HA -0.157 4.190 4.340 0.012 0.000 0.202 231 Q C 2.192 178.188 176.000 -0.006 0.000 0.978 231 Q CA 1.090 56.931 55.803 0.063 0.000 0.844 231 Q CB -0.207 28.567 28.738 0.059 0.000 0.898 231 Q HN 0.381 nan 8.270 nan 0.000 0.426 232 L N 1.054 122.288 121.223 0.017 0.000 2.042 232 L HA -0.197 4.150 4.340 0.012 0.000 0.210 232 L C 1.888 178.777 176.870 0.031 0.000 1.076 232 L CA 1.898 56.745 54.840 0.011 0.000 0.749 232 L CB -0.286 41.844 42.059 0.119 0.000 0.893 232 L HN 0.066 nan 8.230 nan 0.000 0.432 233 K N -0.638 119.804 120.400 0.069 0.000 2.057 233 K HA -0.157 4.170 4.320 0.012 0.000 0.207 233 K C 2.088 178.719 176.600 0.052 0.000 1.049 233 K CA 1.780 58.106 56.287 0.065 0.000 0.931 233 K CB -0.388 32.158 32.500 0.077 0.000 0.714 233 K HN 0.361 nan 8.250 nan 0.000 0.440 234 L N 0.768 122.025 121.223 0.056 0.000 2.046 234 L HA -0.208 4.139 4.340 0.012 0.000 0.208 234 L C 2.381 179.308 176.870 0.095 0.000 1.077 234 L CA 1.174 56.077 54.840 0.106 0.000 0.747 234 L CB -0.475 41.687 42.059 0.173 0.000 0.896 234 L HN 0.184 nan 8.230 nan 0.000 0.432 235 I N -0.214 120.262 120.570 -0.157 0.000 2.142 235 I HA -0.320 3.857 4.170 0.012 0.000 0.240 235 I C 2.401 178.521 176.117 0.004 0.000 1.078 235 I CA 1.442 62.523 61.300 -0.366 0.000 1.343 235 I CB -0.254 37.467 38.000 -0.465 0.000 1.046 235 I HN 0.192 nan 8.210 nan 0.000 0.405 236 L N 0.092 121.336 121.223 0.034 0.000 2.191 236 L HA -0.181 4.166 4.340 0.012 0.000 0.212 236 L C 2.702 179.628 176.870 0.094 0.000 1.103 236 L CA 1.007 55.898 54.840 0.085 0.000 0.769 236 L CB -0.637 41.464 42.059 0.069 0.000 0.908 236 L HN 0.249 nan 8.230 nan 0.000 0.438 237 R N 0.424 120.974 120.500 0.084 0.000 2.081 237 R HA -0.202 4.145 4.340 0.012 0.000 0.235 237 R C 2.302 178.660 176.300 0.097 0.000 1.131 237 R CA 1.443 57.589 56.100 0.076 0.000 0.960 237 R CB -0.125 30.210 30.300 0.058 0.000 0.856 237 R HN 0.212 nan 8.270 nan 0.000 0.436 238 L N 0.301 121.610 121.223 0.144 0.000 2.023 238 L HA -0.076 4.271 4.340 0.012 0.000 0.205 238 L C 2.028 179.060 176.870 0.270 0.000 1.073 238 L CA 1.645 56.578 54.840 0.154 0.000 0.745 238 L CB -0.130 42.042 42.059 0.189 0.000 0.900 238 L HN 0.161 nan 8.230 nan 0.000 0.435 239 V N -2.435 117.662 119.914 0.305 0.000 3.650 239 V HA 0.575 4.702 4.120 0.012 0.000 0.271 239 V C 0.901 177.130 176.094 0.224 0.000 1.281 239 V CA 0.162 62.668 62.300 0.344 0.000 1.120 239 V CB -1.097 30.972 31.823 0.411 0.000 0.856 239 V HN 0.679 nan 8.190 nan 0.000 0.443 240 G N 1.031 109.932 108.800 0.169 0.000 2.690 240 G HA2 -0.026 3.941 3.960 0.012 0.000 0.686 240 G HA3 -0.026 3.941 3.960 0.012 0.000 0.686 240 G C -0.269 174.688 174.900 0.094 0.000 1.277 240 G CA -0.333 44.835 45.100 0.113 0.000 0.799 240 G HN 1.293 nan 8.290 nan 0.000 0.613 241 T N 0.701 115.288 114.554 0.055 0.000 2.898 241 T HA 0.614 4.971 4.350 0.012 0.000 0.301 241 T C -1.593 173.118 174.700 0.017 0.000 1.049 241 T CA -0.480 61.636 62.100 0.028 0.000 1.095 241 T CB 1.349 70.213 68.868 -0.007 0.000 0.976 241 T HN 0.691 nan 8.240 nan 0.000 0.539 242 P HA 0.292 nan 4.420 nan 0.000 0.269 242 P C 0.476 177.751 177.300 -0.042 0.000 1.209 242 P CA -0.221 62.859 63.100 -0.033 0.000 0.776 242 P CB 0.307 31.935 31.700 -0.120 0.000 0.876 243 G N 0.417 109.202 108.800 -0.026 0.000 2.547 243 G HA2 0.388 4.355 3.960 0.012 0.000 0.291 243 G HA3 0.388 4.355 3.960 0.012 0.000 0.291 243 G C 1.131 176.005 174.900 -0.043 0.000 1.211 243 G CA -0.104 44.980 45.100 -0.026 0.000 0.950 243 G HN 0.473 nan 8.290 nan 0.000 0.504 244 A N -0.775 122.023 122.820 -0.036 0.000 1.948 244 A HA -0.116 4.211 4.320 0.012 0.000 0.220 244 A C 2.038 179.599 177.584 -0.039 0.000 1.177 244 A CA 2.262 54.274 52.037 -0.041 0.000 0.636 244 A CB -0.615 18.368 19.000 -0.029 0.000 0.815 244 A HN 0.787 nan 8.150 nan 0.000 0.449 245 E N -0.843 119.341 120.200 -0.026 0.000 2.038 245 E HA -0.217 4.140 4.350 0.012 0.000 0.195 245 E C 1.921 178.507 176.600 -0.024 0.000 1.000 245 E CA 1.491 57.880 56.400 -0.017 0.000 0.803 245 E CB -0.203 29.495 29.700 -0.004 0.000 0.750 245 E HN 0.471 nan 8.360 nan 0.000 0.448 246 L N 0.854 122.059 121.223 -0.031 0.000 2.093 246 L HA -0.106 4.241 4.340 0.012 0.000 0.208 246 L C 2.117 178.925 176.870 -0.102 0.000 1.085 246 L CA 1.339 56.153 54.840 -0.043 0.000 0.755 246 L CB -0.416 41.625 42.059 -0.031 0.000 0.904 246 L HN 0.216 nan 8.230 nan 0.000 0.435 247 L N -0.492 120.655 121.223 -0.127 0.000 2.043 247 L HA -0.299 4.048 4.340 0.012 0.000 0.212 247 L C 2.580 179.375 176.870 -0.125 0.000 1.075 247 L CA 1.689 56.429 54.840 -0.167 0.000 0.752 247 L CB -0.608 41.368 42.059 -0.138 0.000 0.891 247 L HN 0.266 nan 8.230 nan 0.000 0.432 248 K N 0.067 120.421 120.400 -0.077 0.000 2.103 248 K HA -0.189 4.138 4.320 0.012 0.000 0.207 248 K C 1.955 178.532 176.600 -0.040 0.000 1.048 248 K CA 1.321 57.578 56.287 -0.050 0.000 0.930 248 K CB -0.078 32.404 32.500 -0.031 0.000 0.716 248 K HN 0.347 nan 8.250 nan 0.000 0.444 249 K N 0.551 120.930 120.400 -0.036 0.000 2.432 249 K HA 0.061 4.388 4.320 0.012 0.000 0.196 249 K C 0.493 177.092 176.600 -0.002 0.000 1.038 249 K CA 0.325 56.609 56.287 -0.005 0.000 0.986 249 K CB 0.135 32.645 32.500 0.017 0.000 0.782 249 K HN 0.116 nan 8.250 nan 0.000 0.485 250 I N 2.932 123.460 120.570 -0.070 0.000 2.357 250 I HA -0.079 4.098 4.170 0.012 0.000 0.300 250 I C 1.338 177.432 176.117 -0.037 0.000 1.159 250 I CA -0.160 61.086 61.300 -0.090 0.000 1.339 250 I CB 0.485 38.281 38.000 -0.340 0.000 1.458 250 I HN 0.140 nan 8.210 nan 0.000 0.577 251 S N 2.133 117.850 115.700 0.028 0.000 2.447 251 S HA -0.109 4.368 4.470 0.012 0.000 0.233 251 S C 1.228 175.847 174.600 0.030 0.000 1.006 251 S CA 0.039 58.256 58.200 0.029 0.000 0.957 251 S CB -0.083 63.147 63.200 0.050 0.000 0.773 251 S HN 0.592 nan 8.310 nan 0.000 0.507 252 S N 1.776 117.507 115.700 0.051 0.000 2.437 252 S HA 0.122 4.599 4.470 0.012 0.000 0.304 252 S C 1.003 175.614 174.600 0.018 0.000 1.167 252 S CA -0.469 57.764 58.200 0.055 0.000 1.106 252 S CB 0.233 63.501 63.200 0.114 0.000 1.099 252 S HN 0.565 nan 8.310 nan 0.000 0.524 253 E N 3.672 123.879 120.200 0.012 0.000 2.118 253 E HA -0.141 4.216 4.350 0.012 0.000 0.195 253 E C 1.889 178.495 176.600 0.009 0.000 0.992 253 E CA 1.330 57.729 56.400 -0.001 0.000 0.804 253 E CB -0.214 29.487 29.700 0.002 0.000 0.741 253 E HN 0.742 nan 8.360 nan 0.000 0.458 254 S N -0.444 115.273 115.700 0.029 0.000 2.356 254 S HA -0.146 4.331 4.470 0.012 0.000 0.223 254 S C 1.990 176.636 174.600 0.077 0.000 1.032 254 S CA 1.281 59.508 58.200 0.045 0.000 1.005 254 S CB -0.239 62.986 63.200 0.042 0.000 0.867 254 S HN 0.436 nan 8.310 nan 0.000 0.449 255 A N 1.495 124.368 122.820 0.088 0.000 1.898 255 A HA -0.050 4.277 4.320 0.012 0.000 0.216 255 A C 2.168 179.748 177.584 -0.008 0.000 1.181 255 A CA 1.634 53.751 52.037 0.133 0.000 0.620 255 A CB -0.691 18.450 19.000 0.236 0.000 0.819 255 A HN 0.604 nan 8.150 nan 0.000 0.442 256 R N 0.050 120.491 120.500 -0.099 0.000 2.081 256 R HA -0.167 4.180 4.340 0.012 0.000 0.235 256 R C 2.262 178.505 176.300 -0.095 0.000 1.131 256 R CA 1.667 57.666 56.100 -0.168 0.000 0.960 256 R CB -0.410 29.808 30.300 -0.137 0.000 0.856 256 R HN 0.711 nan 8.270 nan 0.000 0.436 257 N N -0.276 118.409 118.700 -0.025 0.000 2.104 257 N HA -0.254 4.493 4.740 0.012 0.000 0.190 257 N C 1.788 177.320 175.510 0.036 0.000 1.024 257 N CA 1.561 54.613 53.050 0.003 0.000 0.853 257 N CB -0.213 38.291 38.487 0.028 0.000 1.008 257 N HN 0.304 nan 8.380 nan 0.000 0.424 258 Y N 1.667 121.950 120.300 -0.027 0.000 2.163 258 Y HA -0.088 4.469 4.550 0.012 0.000 0.288 258 Y C 2.398 178.289 175.900 -0.015 0.000 1.136 258 Y CA 1.064 59.161 58.100 -0.005 0.000 1.147 258 Y CB -0.511 37.965 38.460 0.027 0.000 0.987 258 Y HN 0.014 nan 8.280 nan 0.000 0.509 259 I N 0.929 121.354 120.570 -0.242 0.000 2.194 259 I HA -0.362 3.815 4.170 0.012 0.000 0.246 259 I C 2.150 178.093 176.117 -0.291 0.000 1.093 259 I CA 1.799 62.900 61.300 -0.331 0.000 1.355 259 I CB -1.274 36.546 38.000 -0.299 0.000 1.046 259 I HN 0.477 nan 8.210 nan 0.000 0.413 260 Q N -0.066 119.610 119.800 -0.205 0.000 2.364 260 Q HA -0.120 4.227 4.340 0.012 0.000 0.207 260 Q C 2.121 178.038 176.000 -0.139 0.000 0.970 260 Q CA 1.525 57.239 55.803 -0.147 0.000 0.888 260 Q CB -0.138 28.538 28.738 -0.103 0.000 0.951 260 Q HN 0.600 nan 8.270 nan 0.000 0.469 261 S N -0.120 115.473 115.700 -0.179 0.000 2.522 261 S HA 0.023 4.500 4.470 0.012 0.000 0.227 261 S C 0.835 175.342 174.600 -0.155 0.000 0.986 261 S CA -0.063 58.056 58.200 -0.136 0.000 0.929 261 S CB -0.153 62.994 63.200 -0.088 0.000 0.769 261 S HN 0.163 nan 8.310 nan 0.000 0.529 262 L N 2.538 123.627 121.223 -0.223 0.000 2.349 262 L HA 0.302 4.649 4.340 0.012 0.000 0.275 262 L C 0.267 177.080 176.870 -0.094 0.000 1.115 262 L CA -0.595 54.144 54.840 -0.168 0.000 0.820 262 L CB 0.688 42.620 42.059 -0.210 0.000 1.135 262 L HN 0.032 nan 8.230 nan 0.000 0.445 263 T N 2.835 117.356 114.554 -0.056 0.000 2.902 263 T HA 0.015 4.372 4.350 0.012 0.000 0.301 263 T C 0.222 174.904 174.700 -0.029 0.000 1.012 263 T CA -0.201 61.879 62.100 -0.034 0.000 1.151 263 T CB 0.174 69.031 68.868 -0.017 0.000 0.946 263 T HN 0.478 nan 8.240 nan 0.000 0.542 264 Q N 2.632 122.417 119.800 -0.025 0.000 2.364 264 Q HA 0.371 4.718 4.340 0.012 0.000 0.267 264 Q C -0.284 175.715 176.000 -0.001 0.000 0.999 264 Q CA 0.378 56.171 55.803 -0.017 0.000 0.886 264 Q CB 0.560 29.289 28.738 -0.016 0.000 1.243 264 Q HN 0.574 nan 8.270 nan 0.000 0.415 265 M N 3.078 122.683 119.600 0.010 0.000 2.446 265 M HA 0.432 4.919 4.480 0.012 0.000 0.294 265 M C -2.436 173.886 176.300 0.036 0.000 1.158 265 M CA -2.084 53.230 55.300 0.023 0.000 0.899 265 M CB 2.549 35.167 32.600 0.031 0.000 1.687 265 M HN 0.414 nan 8.290 nan 0.000 0.455 266 P HA 0.190 nan 4.420 nan 0.000 0.279 266 P C -1.337 176.010 177.300 0.077 0.000 1.252 266 P CA -0.547 62.584 63.100 0.051 0.000 0.811 266 P CB 0.765 32.490 31.700 0.041 0.000 1.035 267 K N 2.521 122.978 120.400 0.095 0.000 2.484 267 K HA 0.080 4.407 4.320 0.012 0.000 0.280 267 K C 0.292 176.985 176.600 0.153 0.000 1.013 267 K CA 0.081 56.456 56.287 0.146 0.000 1.029 267 K CB 0.016 32.597 32.500 0.135 0.000 0.902 267 K HN 0.426 nan 8.250 nan 0.000 0.481 268 M N 2.725 122.444 119.600 0.200 0.000 2.202 268 M HA 0.009 4.496 4.480 0.012 0.000 0.316 268 M C 0.660 177.116 176.300 0.259 0.000 1.138 268 M CA -0.283 55.115 55.300 0.165 0.000 1.151 268 M CB 0.381 33.031 32.600 0.083 0.000 1.422 268 M HN 0.570 nan 8.290 nan 0.000 0.471 269 N N 0.974 119.779 118.700 0.175 0.000 2.401 269 N HA 0.053 4.800 4.740 0.012 0.000 0.255 269 N C -0.020 175.652 175.510 0.270 0.000 1.110 269 N CA 0.175 53.345 53.050 0.200 0.000 0.949 269 N CB 0.339 38.888 38.487 0.103 0.000 1.110 269 N HN 0.436 nan 8.380 nan 0.000 0.490 270 F N 2.452 122.440 119.950 0.063 0.000 2.269 270 F HA -0.025 4.509 4.527 0.012 0.000 0.301 270 F C 2.238 178.133 175.800 0.159 0.000 1.082 270 F CA 0.828 58.913 58.000 0.141 0.000 1.360 270 F CB -0.666 38.455 39.000 0.201 0.000 1.041 270 F HN 0.679 nan 8.300 nan 0.000 0.512 271 A N -0.189 122.788 122.820 0.263 0.000 2.015 271 A HA -0.181 4.146 4.320 0.012 0.000 0.219 271 A C 1.936 179.568 177.584 0.081 0.000 1.163 271 A CA 1.757 53.889 52.037 0.159 0.000 0.646 271 A CB -0.909 18.156 19.000 0.109 0.000 0.806 271 A HN 0.476 nan 8.150 nan 0.000 0.448 272 N N -0.796 117.930 118.700 0.043 0.000 2.416 272 N HA 0.020 4.767 4.740 0.012 0.000 0.177 272 N C 1.266 176.708 175.510 -0.113 0.000 1.036 272 N CA 0.717 53.755 53.050 -0.021 0.000 0.901 272 N CB 0.206 38.684 38.487 -0.014 0.000 0.976 272 N HN 0.268 nan 8.380 nan 0.000 0.444 273 V N -0.076 119.713 119.914 -0.208 0.000 2.446 273 V HA -0.017 4.110 4.120 0.012 0.000 0.244 273 V C 0.164 175.865 176.094 -0.654 0.000 1.039 273 V CA 1.171 63.152 62.300 -0.531 0.000 1.045 273 V CB -0.190 31.110 31.823 -0.872 0.000 0.681 273 V HN 0.175 nan 8.190 nan 0.000 0.459 274 F N 0.442 120.330 119.950 -0.104 0.000 2.578 274 F HA 0.479 5.014 4.527 0.012 0.000 0.314 274 F C 0.332 176.103 175.800 -0.047 0.000 1.225 274 F CA -0.500 57.447 58.000 -0.087 0.000 1.215 274 F CB -0.275 38.671 39.000 -0.090 0.000 1.448 274 F HN -0.048 nan 8.300 nan 0.000 0.548 275 I N 1.718 122.315 120.570 0.045 0.000 2.741 275 I HA 0.066 4.243 4.170 0.012 0.000 0.288 275 I C 1.419 177.568 176.117 0.052 0.000 1.192 275 I CA 1.031 62.352 61.300 0.034 0.000 1.426 275 I CB -0.022 37.975 38.000 -0.005 0.000 1.367 275 I HN 0.788 nan 8.210 nan 0.000 0.563 276 G N 4.112 112.942 108.800 0.050 0.000 2.176 276 G HA2 -0.227 3.740 3.960 0.012 0.000 0.253 276 G HA3 -0.227 3.740 3.960 0.012 0.000 0.253 276 G C 0.400 175.331 174.900 0.051 0.000 0.979 276 G CA -0.035 45.092 45.100 0.044 0.000 0.641 276 G HN 1.006 nan 8.290 nan 0.000 0.530 277 A N 0.023 122.882 122.820 0.064 0.000 2.386 277 A HA 0.564 4.891 4.320 0.012 0.000 0.248 277 A C 0.754 178.356 177.584 0.029 0.000 1.082 277 A CA 0.346 52.409 52.037 0.044 0.000 0.789 277 A CB 0.237 19.255 19.000 0.030 0.000 1.025 277 A HN 0.785 nan 8.150 nan 0.000 0.490 278 N N 1.724 120.442 118.700 0.029 0.000 2.301 278 N HA -0.014 4.733 4.740 0.012 0.000 0.267 278 N C -1.744 173.761 175.510 -0.009 0.000 1.304 278 N CA -1.138 51.937 53.050 0.041 0.000 0.851 278 N CB 0.662 39.225 38.487 0.126 0.000 1.070 278 N HN 0.208 nan 8.380 nan 0.000 0.483 279 P HA -0.128 nan 4.420 nan 0.000 0.218 279 P C 1.375 178.669 177.300 -0.011 0.000 1.146 279 P CA 1.081 64.186 63.100 0.009 0.000 0.813 279 P CB 0.257 31.972 31.700 0.024 0.000 0.778 280 L N -1.539 119.689 121.223 0.009 0.000 2.156 280 L HA -0.090 4.257 4.340 0.012 0.000 0.208 280 L C 2.446 179.181 176.870 -0.226 0.000 1.095 280 L CA 1.281 56.149 54.840 0.047 0.000 0.770 280 L CB -1.075 41.099 42.059 0.190 0.000 0.914 280 L HN -0.040 nan 8.230 nan 0.000 0.439 281 A N -0.110 122.404 122.820 -0.510 0.000 1.898 281 A HA -0.126 4.201 4.320 0.012 0.000 0.216 281 A C 2.341 179.619 177.584 -0.510 0.000 1.181 281 A CA 1.536 53.024 52.037 -0.916 0.000 0.620 281 A CB -0.736 17.782 19.000 -0.804 0.000 0.819 281 A HN 0.165 nan 8.150 nan 0.000 0.442 282 V N 0.538 120.289 119.914 -0.272 0.000 2.287 282 V HA -0.293 3.834 4.120 0.012 0.000 0.248 282 V C 2.339 178.370 176.094 -0.105 0.000 1.053 282 V CA 2.569 64.800 62.300 -0.116 0.000 1.027 282 V CB -0.878 30.964 31.823 0.032 0.000 0.646 282 V HN 0.731 nan 8.190 nan 0.000 0.447 283 D N -0.294 120.044 120.400 -0.103 0.000 2.092 283 D HA -0.207 4.440 4.640 0.012 0.000 0.193 283 D C 1.980 178.183 176.300 -0.161 0.000 0.994 283 D CA 1.460 55.423 54.000 -0.062 0.000 0.828 283 D CB -0.169 40.682 40.800 0.084 0.000 0.963 283 D HN 0.259 nan 8.370 nan 0.000 0.450 284 L N 0.224 121.221 121.223 -0.376 0.000 2.042 284 L HA -0.079 4.268 4.340 0.012 0.000 0.210 284 L C 2.160 178.852 176.870 -0.297 0.000 1.076 284 L CA 1.485 56.001 54.840 -0.540 0.000 0.749 284 L CB -0.610 40.970 42.059 -0.798 0.000 0.893 284 L HN 0.222 nan 8.230 nan 0.000 0.432 285 L N -0.706 120.354 121.223 -0.272 0.000 2.042 285 L HA -0.253 4.095 4.340 0.012 0.000 0.210 285 L C 2.520 179.358 176.870 -0.053 0.000 1.076 285 L CA 1.606 56.359 54.840 -0.145 0.000 0.749 285 L CB -0.596 41.352 42.059 -0.185 0.000 0.893 285 L HN 0.377 nan 8.230 nan 0.000 0.432 286 E N -0.086 119.981 120.200 -0.222 0.000 2.153 286 E HA -0.216 4.141 4.350 0.012 0.000 0.194 286 E C 2.064 178.525 176.600 -0.232 0.000 0.988 286 E CA 0.967 57.067 56.400 -0.501 0.000 0.811 286 E CB 0.052 29.418 29.700 -0.557 0.000 0.746 286 E HN 0.477 nan 8.360 nan 0.000 0.466 287 K N -0.201 120.117 120.400 -0.137 0.000 2.243 287 K HA 0.064 4.391 4.320 0.012 0.000 0.201 287 K C 1.984 178.579 176.600 -0.008 0.000 1.051 287 K CA 0.621 56.875 56.287 -0.055 0.000 0.970 287 K CB 0.146 32.628 32.500 -0.030 0.000 0.755 287 K HN 0.124 nan 8.250 nan 0.000 0.465 288 M N 0.341 119.924 119.600 -0.028 0.000 2.357 288 M HA 0.017 4.504 4.480 0.012 0.000 0.266 288 M C 0.867 177.192 176.300 0.042 0.000 1.095 288 M CA 0.980 56.287 55.300 0.011 0.000 1.156 288 M CB 0.211 32.788 32.600 -0.038 0.000 1.365 288 M HN -0.022 nan 8.290 nan 0.000 0.447 289 L N 1.651 122.870 121.223 -0.006 0.000 2.865 289 L HA 0.232 4.579 4.340 0.012 0.000 0.233 289 L C -0.766 176.250 176.870 0.244 0.000 1.320 289 L CA -0.631 54.177 54.840 -0.054 0.000 1.225 289 L CB -0.297 41.715 42.059 -0.078 0.000 1.542 289 L HN -0.060 nan 8.230 nan 0.000 0.432 290 V N 0.791 120.900 119.914 0.325 0.000 2.427 290 V HA 0.087 4.214 4.120 0.012 0.000 0.286 290 V C 1.030 177.375 176.094 0.417 0.000 1.034 290 V CA -0.501 61.978 62.300 0.299 0.000 0.893 290 V CB 2.356 34.282 31.823 0.171 0.000 0.982 290 V HN 0.369 nan 8.190 nan 0.000 0.452 291 L N 2.801 124.227 121.223 0.337 0.000 2.017 291 L HA 0.006 4.353 4.340 0.012 0.000 0.208 291 L C 1.295 178.273 176.870 0.181 0.000 1.073 291 L CA 1.698 56.686 54.840 0.247 0.000 0.745 291 L CB -0.331 41.858 42.059 0.217 0.000 0.894 291 L HN 0.795 nan 8.230 nan 0.000 0.432 292 D N -1.142 119.353 120.400 0.158 0.000 2.342 292 D HA -0.011 4.636 4.640 0.012 0.000 0.260 292 D C 1.456 177.830 176.300 0.124 0.000 1.278 292 D CA 0.753 54.827 54.000 0.124 0.000 0.910 292 D CB 1.123 41.976 40.800 0.089 0.000 1.079 292 D HN 0.377 nan 8.370 nan 0.000 0.496 293 S N 2.923 118.692 115.700 0.114 0.000 2.399 293 S HA -0.213 4.264 4.470 0.012 0.000 0.231 293 S C 1.300 175.951 174.600 0.086 0.000 1.022 293 S CA 0.804 59.067 58.200 0.104 0.000 0.983 293 S CB -0.017 63.231 63.200 0.080 0.000 0.803 293 S HN 0.424 nan 8.310 nan 0.000 0.480 294 D N 1.860 122.303 120.400 0.072 0.000 2.228 294 D HA -0.032 4.615 4.640 0.012 0.000 0.203 294 D C 1.643 177.978 176.300 0.059 0.000 0.988 294 D CA 1.136 55.170 54.000 0.056 0.000 0.864 294 D CB -0.132 40.697 40.800 0.048 0.000 0.928 294 D HN 0.601 nan 8.370 nan 0.000 0.469 295 K N -0.362 120.081 120.400 0.072 0.000 2.358 295 K HA 0.174 4.501 4.320 0.012 0.000 0.200 295 K C 0.430 177.077 176.600 0.079 0.000 1.030 295 K CA -0.277 56.051 56.287 0.068 0.000 1.097 295 K CB 0.972 33.511 32.500 0.063 0.000 0.862 295 K HN -0.039 nan 8.250 nan 0.000 0.534 296 R N 1.406 121.966 120.500 0.100 0.000 2.590 296 R HA 0.133 4.480 4.340 0.012 0.000 0.274 296 R C 0.304 176.658 176.300 0.090 0.000 1.061 296 R CA -0.177 55.990 56.100 0.112 0.000 1.081 296 R CB 0.519 30.911 30.300 0.154 0.000 0.984 296 R HN 0.107 nan 8.270 nan 0.000 0.448 297 I N 1.987 122.606 120.570 0.081 0.000 2.815 297 I HA -0.098 4.079 4.170 0.012 0.000 0.291 297 I C 0.821 176.992 176.117 0.090 0.000 1.209 297 I CA 0.588 61.935 61.300 0.079 0.000 1.431 297 I CB 0.738 38.781 38.000 0.071 0.000 1.351 297 I HN 0.726 nan 8.210 nan 0.000 0.585 298 T N 3.747 118.354 114.554 0.089 0.000 2.847 298 T HA 0.458 4.815 4.350 0.012 0.000 0.279 298 T C 1.070 175.828 174.700 0.098 0.000 0.984 298 T CA -0.195 61.966 62.100 0.102 0.000 0.988 298 T CB 1.589 70.511 68.868 0.090 0.000 1.040 298 T HN 0.710 nan 8.240 nan 0.000 0.528 299 A N 1.156 124.042 122.820 0.110 0.000 1.883 299 A HA 0.151 4.478 4.320 0.012 0.000 0.217 299 A C 2.673 180.268 177.584 0.019 0.000 1.186 299 A CA 1.997 54.054 52.037 0.034 0.000 0.624 299 A CB -1.623 17.360 19.000 -0.028 0.000 0.822 299 A HN 1.286 nan 8.150 nan 0.000 0.444 300 A N -0.802 122.046 122.820 0.047 0.000 1.908 300 A HA -0.241 4.086 4.320 0.012 0.000 0.218 300 A C 2.127 179.748 177.584 0.062 0.000 1.181 300 A CA 1.858 53.927 52.037 0.053 0.000 0.627 300 A CB -0.604 18.436 19.000 0.067 0.000 0.818 300 A HN 0.657 nan 8.150 nan 0.000 0.445 301 Q N -0.749 119.094 119.800 0.072 0.000 2.079 301 Q HA -0.012 4.335 4.340 0.012 0.000 0.200 301 Q C 2.373 178.438 176.000 0.109 0.000 0.974 301 Q CA 1.368 57.221 55.803 0.084 0.000 0.840 301 Q CB -0.378 28.412 28.738 0.086 0.000 0.898 301 Q HN 0.682 nan 8.270 nan 0.000 0.430 302 A N 0.649 123.539 122.820 0.116 0.000 1.969 302 A HA -0.133 4.194 4.320 0.012 0.000 0.218 302 A C 2.009 179.752 177.584 0.266 0.000 1.169 302 A CA 0.948 53.102 52.037 0.194 0.000 0.635 302 A CB -0.587 18.506 19.000 0.157 0.000 0.810 302 A HN 0.303 nan 8.150 nan 0.000 0.445 303 L N -0.979 120.286 121.223 0.071 0.000 2.191 303 L HA -0.170 4.177 4.340 0.012 0.000 0.212 303 L C 2.674 179.404 176.870 -0.233 0.000 1.103 303 L CA 0.998 55.825 54.840 -0.022 0.000 0.769 303 L CB -0.294 41.743 42.059 -0.038 0.000 0.908 303 L HN 0.428 nan 8.230 nan 0.000 0.438 304 A N -2.350 120.328 122.820 -0.236 0.000 2.251 304 A HA -0.038 4.289 4.320 0.012 0.000 0.209 304 A C 0.887 178.471 177.584 -0.000 0.000 1.187 304 A CA -0.150 51.685 52.037 -0.337 0.000 0.823 304 A CB -0.613 18.332 19.000 -0.090 0.000 0.846 304 A HN 0.309 nan 8.150 nan 0.000 0.486 305 H N 0.023 119.141 119.070 0.080 0.000 2.732 305 H HA 0.319 4.882 4.556 0.011 0.000 0.351 305 H C 1.406 176.788 175.328 0.090 0.000 1.090 305 H CA 0.453 56.560 56.048 0.098 0.000 1.431 305 H CB 1.244 31.080 29.762 0.124 0.000 1.447 305 H HN 0.155 nan 8.280 nan 0.000 0.582 306 A N 5.059 127.724 122.820 -0.258 0.000 2.084 306 A HA -0.260 4.067 4.320 0.012 0.000 0.221 306 A C 1.945 179.580 177.584 0.085 0.000 1.161 306 A CA 1.313 53.305 52.037 -0.075 0.000 0.653 306 A CB -0.898 18.003 19.000 -0.165 0.000 0.802 306 A HN 0.848 nan 8.150 nan 0.000 0.457 307 Y N -0.396 119.940 120.300 0.061 0.000 2.256 307 Y HA -0.173 4.384 4.550 0.012 0.000 0.288 307 Y C 1.081 176.817 175.900 -0.273 0.000 1.155 307 Y CA 1.296 59.275 58.100 -0.202 0.000 1.203 307 Y CB -0.391 37.768 38.460 -0.501 0.000 0.980 307 Y HN 0.345 nan 8.280 nan 0.000 0.530 308 F N -1.020 119.034 119.950 0.174 0.000 2.668 308 F HA 0.345 4.879 4.527 0.012 0.000 0.297 308 F C 1.983 177.839 175.800 0.093 0.000 1.124 308 F CA 0.073 58.145 58.000 0.120 0.000 1.353 308 F CB -0.470 38.695 39.000 0.276 0.000 0.992 308 F HN 0.045 nan 8.300 nan 0.000 0.524 309 A N 1.092 124.000 122.820 0.148 0.000 1.927 309 A HA -0.323 4.004 4.320 0.012 0.000 0.220 309 A C 2.286 179.868 177.584 -0.004 0.000 1.185 309 A CA 2.391 54.480 52.037 0.088 0.000 0.639 309 A CB -0.732 18.283 19.000 0.025 0.000 0.820 309 A HN 0.625 nan 8.150 nan 0.000 0.451 310 Q N -2.852 116.870 119.800 -0.130 0.000 2.435 310 Q HA -0.026 4.321 4.340 0.012 0.000 0.207 310 Q C 1.301 176.958 176.000 -0.572 0.000 0.956 310 Q CA 1.448 57.033 55.803 -0.362 0.000 0.917 310 Q CB -0.336 28.105 28.738 -0.496 0.000 0.997 310 Q HN 0.769 nan 8.270 nan 0.000 0.497 311 Y N -0.547 119.647 120.300 -0.176 0.000 2.535 311 Y HA 0.180 4.737 4.550 0.011 0.000 0.264 311 Y C 0.859 176.500 175.900 -0.432 0.000 1.087 311 Y CA -0.544 57.286 58.100 -0.451 0.000 1.285 311 Y CB 0.301 38.233 38.460 -0.879 0.000 1.200 311 Y HN 0.226 nan 8.280 nan 0.000 0.514 312 H N 1.760 120.780 119.070 -0.083 0.000 2.964 312 H HA 0.046 4.610 4.556 0.013 0.000 0.328 312 H C -0.989 174.401 175.328 0.103 0.000 1.030 312 H CA 0.589 56.721 56.048 0.140 0.000 1.445 312 H CB 0.601 30.501 29.762 0.230 0.000 1.449 312 H HN 0.154 nan 8.280 nan 0.000 0.581 313 D N 6.682 126.975 120.400 -0.178 0.000 2.375 313 D HA 0.180 4.827 4.640 0.012 0.000 0.241 313 D C -2.196 173.980 176.300 -0.208 0.000 1.361 313 D CA -2.016 51.842 54.000 -0.237 0.000 0.995 313 D CB 1.789 42.561 40.800 -0.046 0.000 1.312 313 D HN 0.278 nan 8.370 nan 0.000 0.576 314 P HA -0.015 nan 4.420 nan 0.000 0.222 314 P C 0.402 177.704 177.300 0.004 0.000 1.147 314 P CA 0.753 63.808 63.100 -0.074 0.000 0.790 314 P CB 0.422 32.094 31.700 -0.046 0.000 0.780 315 D N -1.564 118.826 120.400 -0.017 0.000 2.339 315 D HA -0.026 4.621 4.640 0.012 0.000 0.217 315 D C 0.416 176.730 176.300 0.023 0.000 1.050 315 D CA 0.768 54.773 54.000 0.008 0.000 0.856 315 D CB -0.048 40.750 40.800 -0.003 0.000 0.922 315 D HN 0.141 nan 8.370 nan 0.000 0.518 316 D N 0.441 120.863 120.400 0.036 0.000 2.804 316 D HA 0.076 4.723 4.640 0.012 0.000 0.308 316 D C -0.656 175.697 176.300 0.089 0.000 1.371 316 D CA -0.103 53.928 54.000 0.052 0.000 0.823 316 D CB 0.099 40.929 40.800 0.051 0.000 1.126 316 D HN -0.088 nan 8.370 nan 0.000 0.467 317 E N 1.478 121.739 120.200 0.103 0.000 3.374 317 E HA 0.227 4.584 4.350 0.012 0.000 0.223 317 E C -2.364 174.327 176.600 0.152 0.000 1.210 317 E CA -1.558 54.922 56.400 0.134 0.000 0.987 317 E CB 1.431 31.222 29.700 0.151 0.000 1.322 317 E HN 0.221 nan 8.360 nan 0.000 0.404 318 P HA 0.023 nan 4.420 nan 0.000 0.272 318 P C 0.039 177.521 177.300 0.304 0.000 1.230 318 P CA -0.288 62.936 63.100 0.207 0.000 0.788 318 P CB 1.001 32.809 31.700 0.181 0.000 0.949 319 V N -1.799 118.249 119.914 0.223 0.000 3.093 319 V HA 0.863 4.990 4.120 0.012 0.000 0.320 319 V C 0.028 176.165 176.094 0.072 0.000 1.093 319 V CA -1.271 61.106 62.300 0.128 0.000 1.016 319 V CB 0.844 32.695 31.823 0.046 0.000 1.096 319 V HN 0.720 nan 8.190 nan 0.000 0.452 320 A N 0.740 123.382 122.820 -0.297 0.000 2.293 320 A HA 0.582 4.909 4.320 0.012 0.000 0.302 320 A C -0.081 177.475 177.584 -0.047 0.000 1.119 320 A CA -0.535 51.263 52.037 -0.399 0.000 0.823 320 A CB 0.038 18.532 19.000 -0.843 0.000 1.097 320 A HN 0.959 nan 8.150 nan 0.000 0.491 321 D N 1.208 121.628 120.400 0.034 0.000 2.378 321 D HA 0.280 4.927 4.640 0.012 0.000 0.238 321 D C -2.262 174.192 176.300 0.256 0.000 1.180 321 D CA -0.468 53.605 54.000 0.122 0.000 0.895 321 D CB -0.113 40.743 40.800 0.094 0.000 1.192 321 D HN 0.211 nan 8.370 nan 0.000 0.438 322 P HA -0.026 nan 4.420 nan 0.000 0.265 322 P C -0.818 176.619 177.300 0.229 0.000 1.193 322 P CA 0.248 63.446 63.100 0.164 0.000 0.765 322 P CB 0.081 31.844 31.700 0.105 0.000 0.823 323 Y N 3.082 123.321 120.300 -0.100 0.000 2.356 323 Y HA 0.278 4.834 4.550 0.010 0.000 0.334 323 Y C -0.280 175.564 175.900 -0.093 0.000 0.958 323 Y CA -1.227 56.686 58.100 -0.312 0.000 1.196 323 Y CB 0.591 38.656 38.460 -0.658 0.000 1.137 323 Y HN 0.251 nan 8.280 nan 0.000 0.485 324 D N 5.593 125.785 120.400 -0.346 0.000 2.344 324 D HA 0.043 4.690 4.640 0.012 0.000 0.253 324 D C -0.111 175.921 176.300 -0.447 0.000 1.255 324 D CA 0.118 53.957 54.000 -0.268 0.000 0.894 324 D CB 0.753 41.511 40.800 -0.071 0.000 1.067 324 D HN 0.847 nan 8.370 nan 0.000 0.492 325 Q N 1.422 120.980 119.800 -0.403 0.000 2.182 325 Q HA 0.128 4.475 4.340 0.012 0.000 0.270 325 Q C 0.805 176.631 176.000 -0.290 0.000 0.861 325 Q CA -0.441 55.133 55.803 -0.381 0.000 1.098 325 Q CB 0.245 28.723 28.738 -0.433 0.000 1.188 325 Q HN 0.259 nan 8.270 nan 0.000 0.464 326 S N 0.517 116.167 115.700 -0.083 0.000 2.442 326 S HA -0.211 4.266 4.470 0.012 0.000 0.236 326 S C 1.593 176.213 174.600 0.034 0.000 1.007 326 S CA 0.851 59.033 58.200 -0.030 0.000 0.965 326 S CB -0.884 62.330 63.200 0.022 0.000 0.773 326 S HN 0.667 nan 8.310 nan 0.000 0.504 327 F N 2.202 122.227 119.950 0.125 0.000 2.269 327 F HA 0.117 4.650 4.527 0.011 0.000 0.301 327 F C 2.031 178.016 175.800 0.307 0.000 1.082 327 F CA 1.001 59.172 58.000 0.285 0.000 1.360 327 F CB -0.657 38.644 39.000 0.500 0.000 1.041 327 F HN 0.057 nan 8.300 nan 0.000 0.512 328 E N 1.018 120.824 120.200 -0.657 0.000 2.204 328 E HA -0.154 4.203 4.350 0.012 0.000 0.195 328 E C 2.102 178.635 176.600 -0.112 0.000 0.990 328 E CA 1.469 57.580 56.400 -0.482 0.000 0.821 328 E CB -0.417 28.951 29.700 -0.554 0.000 0.750 328 E HN 0.633 nan 8.360 nan 0.000 0.477 329 S N -0.205 115.463 115.700 -0.053 0.000 2.572 329 S HA 0.168 4.645 4.470 0.012 0.000 0.228 329 S C 0.749 175.390 174.600 0.070 0.000 0.963 329 S CA -0.443 57.758 58.200 0.003 0.000 0.939 329 S CB 0.342 63.526 63.200 -0.026 0.000 0.804 329 S HN -0.029 nan 8.310 nan 0.000 0.480 330 R N 1.446 122.043 120.500 0.161 0.000 2.368 330 R HA 0.340 4.687 4.340 0.012 0.000 0.302 330 R C -1.454 175.001 176.300 0.258 0.000 1.002 330 R CA -0.425 55.780 56.100 0.174 0.000 0.929 330 R CB 0.544 30.951 30.300 0.179 0.000 1.073 330 R HN 0.194 nan 8.270 nan 0.000 0.464 331 D N 5.360 125.838 120.400 0.130 0.000 2.349 331 D HA 0.328 4.975 4.640 0.012 0.000 0.232 331 D C -0.383 175.917 176.300 0.000 0.000 1.071 331 D CA -0.124 53.964 54.000 0.147 0.000 0.832 331 D CB 1.480 42.335 40.800 0.092 0.000 1.086 331 D HN 0.335 nan 8.370 nan 0.000 0.504 332 L N 1.165 122.369 121.223 -0.032 0.000 2.327 332 L HA 0.496 4.843 4.340 0.012 0.000 0.258 332 L C 0.056 176.833 176.870 -0.155 0.000 1.024 332 L CA -1.052 53.569 54.840 -0.365 0.000 0.825 332 L CB 1.827 43.207 42.059 -1.131 0.000 1.386 332 L HN 0.051 nan 8.230 nan 0.000 0.417 333 L N 0.893 122.011 121.223 -0.176 0.000 2.456 333 L HA 0.276 4.623 4.340 0.012 0.000 0.257 333 L C 1.345 178.245 176.870 0.049 0.000 1.162 333 L CA -0.304 54.521 54.840 -0.026 0.000 0.808 333 L CB 0.704 42.734 42.059 -0.049 0.000 1.136 333 L HN 0.575 nan 8.230 nan 0.000 0.466 334 I N 0.277 120.927 120.570 0.134 0.000 2.118 334 I HA -0.304 3.873 4.170 0.012 0.000 0.241 334 I C 1.700 177.869 176.117 0.086 0.000 1.070 334 I CA 1.449 62.864 61.300 0.191 0.000 1.327 334 I CB -0.248 37.836 38.000 0.139 0.000 1.034 334 I HN 0.730 nan 8.210 nan 0.000 0.405 335 D N 0.537 120.931 120.400 -0.009 0.000 2.218 335 D HA -0.149 4.498 4.640 0.012 0.000 0.204 335 D C 2.111 178.351 176.300 -0.100 0.000 0.976 335 D CA 1.004 54.959 54.000 -0.075 0.000 0.853 335 D CB -0.132 40.624 40.800 -0.073 0.000 0.939 335 D HN 0.466 nan 8.370 nan 0.000 0.481 336 E N -0.535 119.583 120.200 -0.137 0.000 2.046 336 E HA -0.128 4.229 4.350 0.012 0.000 0.190 336 E C 2.107 178.550 176.600 -0.262 0.000 0.982 336 E CA 0.593 56.845 56.400 -0.247 0.000 0.800 336 E CB -0.188 29.291 29.700 -0.368 0.000 0.756 336 E HN 0.407 nan 8.360 nan 0.000 0.449 337 W N 1.677 122.918 121.300 -0.099 0.000 2.363 337 W HA -0.144 4.522 4.660 0.011 0.000 0.296 337 W C 2.478 178.961 176.519 -0.060 0.000 1.212 337 W CA 0.654 57.930 57.345 -0.114 0.000 1.260 337 W CB 0.033 29.503 29.460 0.017 0.000 1.131 337 W HN 0.013 nan 8.180 nan 0.000 0.530 338 K N 0.172 120.618 120.400 0.077 0.000 2.026 338 K HA -0.204 4.123 4.320 0.012 0.000 0.208 338 K C 2.383 178.986 176.600 0.005 0.000 1.048 338 K CA 1.678 57.820 56.287 -0.242 0.000 0.929 338 K CB -0.492 31.676 32.500 -0.553 0.000 0.713 338 K HN -0.029 nan 8.250 nan 0.000 0.439 339 S N 0.572 116.262 115.700 -0.018 0.000 2.368 339 S HA -0.093 4.384 4.470 0.012 0.000 0.225 339 S C 1.924 176.572 174.600 0.081 0.000 1.030 339 S CA 1.048 59.264 58.200 0.027 0.000 0.999 339 S CB -0.245 62.932 63.200 -0.038 0.000 0.844 339 S HN 0.320 nan 8.310 nan 0.000 0.459 340 L N 0.724 121.955 121.223 0.014 0.000 2.046 340 L HA -0.114 4.234 4.340 0.012 0.000 0.208 340 L C 2.805 179.837 176.870 0.271 0.000 1.077 340 L CA 1.712 56.563 54.840 0.019 0.000 0.747 340 L CB -1.147 40.701 42.059 -0.352 0.000 0.896 340 L HN 0.346 nan 8.230 nan 0.000 0.432 341 T N -1.351 113.442 114.554 0.399 0.000 2.684 341 T HA -0.271 4.086 4.350 0.012 0.000 0.267 341 T C 1.698 176.599 174.700 0.336 0.000 1.036 341 T CA 1.565 63.993 62.100 0.547 0.000 1.148 341 T CB -0.435 68.879 68.868 0.743 0.000 0.863 341 T HN 0.272 nan 8.240 nan 0.000 0.436 342 Y N 2.435 122.765 120.300 0.050 0.000 2.128 342 Y HA -0.207 4.351 4.550 0.013 0.000 0.284 342 Y C 2.095 177.895 175.900 -0.168 0.000 1.154 342 Y CA 1.495 59.363 58.100 -0.388 0.000 1.149 342 Y CB -0.595 37.559 38.460 -0.510 0.000 0.976 342 Y HN 0.152 nan 8.280 nan 0.000 0.505 343 D N 0.011 120.384 120.400 -0.045 0.000 2.133 343 D HA -0.186 4.461 4.640 0.012 0.000 0.195 343 D C 2.035 178.310 176.300 -0.043 0.000 0.997 343 D CA 1.667 55.629 54.000 -0.064 0.000 0.840 343 D CB -0.196 40.630 40.800 0.042 0.000 0.947 343 D HN 0.475 nan 8.370 nan 0.000 0.452 344 E N 0.254 120.486 120.200 0.054 0.000 2.106 344 E HA -0.071 4.286 4.350 0.012 0.000 0.192 344 E C 2.451 179.086 176.600 0.058 0.000 0.984 344 E CA 0.220 56.672 56.400 0.087 0.000 0.806 344 E CB -0.128 29.650 29.700 0.130 0.000 0.750 344 E HN 0.183 nan 8.360 nan 0.000 0.458 345 V N 1.889 121.791 119.914 -0.020 0.000 2.295 345 V HA -0.230 3.897 4.120 0.012 0.000 0.246 345 V C 2.364 178.423 176.094 -0.058 0.000 1.049 345 V CA 1.198 63.474 62.300 -0.040 0.000 1.024 345 V CB -0.370 31.396 31.823 -0.095 0.000 0.648 345 V HN 0.201 nan 8.190 nan 0.000 0.447 346 I N 1.332 121.754 120.570 -0.247 0.000 2.361 346 I HA -0.145 4.032 4.170 0.012 0.000 0.251 346 I C 2.436 178.523 176.117 -0.050 0.000 1.133 346 I CA 2.174 63.341 61.300 -0.221 0.000 1.413 346 I CB -1.327 36.416 38.000 -0.429 0.000 1.073 346 I HN 0.548 nan 8.210 nan 0.000 0.424 347 S N -0.282 115.412 115.700 -0.010 0.000 2.593 347 S HA 0.010 4.487 4.470 0.012 0.000 0.217 347 S C 0.706 175.354 174.600 0.081 0.000 0.966 347 S CA -0.492 57.725 58.200 0.029 0.000 0.914 347 S CB -0.878 62.337 63.200 0.025 0.000 0.776 347 S HN 0.208 nan 8.310 nan 0.000 0.523 348 F N 3.021 122.971 119.950 -0.001 0.000 2.572 348 F HA 0.391 4.926 4.527 0.013 0.000 0.370 348 F C -0.366 175.451 175.800 0.029 0.000 1.103 348 F CA -0.314 57.701 58.000 0.025 0.000 1.286 348 F CB 0.632 39.658 39.000 0.043 0.000 1.105 348 F HN -0.058 nan 8.300 nan 0.000 0.583 349 V N 8.302 127.688 119.914 -0.880 0.000 2.409 349 V HA 0.335 4.462 4.120 0.012 0.000 0.291 349 V C -1.958 173.503 176.094 -1.054 0.000 1.020 349 V CA -1.725 60.167 62.300 -0.680 0.000 0.848 349 V CB 1.245 32.868 31.823 -0.333 0.000 0.990 349 V HN 0.683 nan 8.190 nan 0.000 0.430 350 P HA 0.247 nan 4.420 nan 0.000 0.269 350 P C -2.519 174.685 177.300 -0.160 0.000 1.215 350 P CA -1.016 61.936 63.100 -0.247 0.000 0.780 350 P CB -0.087 31.639 31.700 0.042 0.000 0.898 351 P HA 0.256 nan 4.420 nan 0.000 0.272 351 P C -2.258 175.037 177.300 -0.009 0.000 1.223 351 P CA -1.039 62.051 63.100 -0.017 0.000 0.784 351 P CB -0.998 30.727 31.700 0.043 0.000 0.923 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 352 P CB 0.000 31.695 31.700 -0.009 0.000 0.726