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 1n5y_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScSASQDIS SYLNWYQQKP EGTVKLLIYY DATA SEQUENCE TSSLHSGVPS RFSGSGSGTD YSLTISNLEP EDIATYYcQQ YSKFPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.021 0.000 2.045 1 D CA 0.000 54.017 54.000 0.029 0.000 0.868 1 D CB 0.000 40.816 40.800 0.028 0.000 0.688 2 I N 2.084 122.663 120.570 0.015 0.000 2.357 2 I HA -0.013 4.157 4.170 -0.000 0.000 0.300 2 I C 0.787 176.902 176.117 -0.003 0.000 1.159 2 I CA 0.120 61.421 61.300 0.002 0.000 1.339 2 I CB 0.137 38.129 38.000 -0.013 0.000 1.458 2 I HN -0.257 nan 8.210 nan 0.000 0.577 3 Q N 5.798 125.603 119.800 0.008 0.000 2.263 3 Q HA 0.117 4.457 4.340 -0.000 0.000 0.289 3 Q C -0.289 175.714 176.000 0.004 0.000 1.061 3 Q CA 0.543 56.355 55.803 0.014 0.000 0.927 3 Q CB 1.004 29.755 28.738 0.022 0.000 1.154 3 Q HN 0.454 nan 8.270 nan 0.000 0.378 4 M N 2.421 122.025 119.600 0.008 0.000 2.227 4 M HA 0.337 4.817 4.480 -0.000 0.000 0.335 4 M C -0.508 175.810 176.300 0.031 0.000 1.053 4 M CA -0.410 54.887 55.300 -0.004 0.000 0.973 4 M CB 1.515 34.097 32.600 -0.030 0.000 1.623 4 M HN 0.303 nan 8.290 nan 0.000 0.434 5 T N 3.153 117.727 114.554 0.033 0.000 2.881 5 T HA 0.500 4.850 4.350 -0.000 0.000 0.291 5 T C -0.385 174.357 174.700 0.069 0.000 0.990 5 T CA -0.710 61.422 62.100 0.053 0.000 0.976 5 T CB 1.497 70.393 68.868 0.047 0.000 0.970 5 T HN 0.487 nan 8.240 nan 0.000 0.438 6 Q N 1.918 121.767 119.800 0.080 0.000 2.431 6 Q HA 0.298 4.638 4.340 -0.000 0.000 0.249 6 Q C 0.960 177.002 176.000 0.071 0.000 1.025 6 Q CA -0.518 55.345 55.803 0.100 0.000 0.835 6 Q CB 1.088 29.899 28.738 0.121 0.000 1.207 6 Q HN 0.779 nan 8.270 nan 0.000 0.490 7 T N -1.203 113.389 114.554 0.064 0.000 2.652 7 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 7 T C 1.027 175.748 174.700 0.035 0.000 1.039 7 T CA 1.308 63.434 62.100 0.044 0.000 1.153 7 T CB -0.476 68.415 68.868 0.039 0.000 0.863 7 T HN 0.647 nan 8.240 nan 0.000 0.428 8 T N 1.933 116.510 114.554 0.038 0.000 2.754 8 T HA 0.370 4.720 4.350 -0.000 0.000 0.282 8 T C 1.133 175.848 174.700 0.026 0.000 0.923 8 T CA -0.067 62.049 62.100 0.026 0.000 1.164 8 T CB 1.163 70.044 68.868 0.021 0.000 0.873 8 T HN 0.244 nan 8.240 nan 0.000 0.537 9 S N 3.314 119.024 115.700 0.017 0.000 2.309 9 S HA 0.035 4.505 4.470 -0.000 0.000 0.206 9 S C 0.890 175.500 174.600 0.016 0.000 1.028 9 S CA 0.029 58.237 58.200 0.014 0.000 0.972 9 S CB -0.127 63.076 63.200 0.006 0.000 0.961 9 S HN 0.698 nan 8.310 nan 0.000 0.449 10 S N 2.422 118.129 115.700 0.012 0.000 2.461 10 S HA 0.613 5.083 4.470 -0.000 0.000 0.322 10 S C -0.746 173.866 174.600 0.021 0.000 1.063 10 S CA -0.697 57.516 58.200 0.022 0.000 1.120 10 S CB 1.026 64.233 63.200 0.010 0.000 0.968 10 S HN 0.594 nan 8.310 nan 0.000 0.467 11 L N 2.711 123.954 121.223 0.034 0.000 2.333 11 L HA 0.807 5.147 4.340 -0.000 0.000 0.280 11 L C -0.229 176.672 176.870 0.052 0.000 1.004 11 L CA -0.318 54.540 54.840 0.030 0.000 0.820 11 L CB 1.735 43.802 42.059 0.014 0.000 1.247 11 L HN 0.542 nan 8.230 nan 0.000 0.416 12 S N 3.478 119.214 115.700 0.061 0.000 2.549 12 S HA 1.024 5.494 4.470 -0.000 0.000 0.297 12 S C -0.139 174.506 174.600 0.076 0.000 1.115 12 S CA -0.055 58.202 58.200 0.096 0.000 1.059 12 S CB 1.694 64.983 63.200 0.148 0.000 1.046 12 S HN 1.342 nan 8.310 nan 0.000 0.506 13 A N 1.624 124.489 122.820 0.075 0.000 2.593 13 A HA 0.942 5.262 4.320 -0.000 0.000 0.304 13 A C -0.715 176.895 177.584 0.043 0.000 1.233 13 A CA -0.856 51.208 52.037 0.045 0.000 0.661 13 A CB 0.994 20.004 19.000 0.016 0.000 1.338 13 A HN 0.889 nan 8.150 nan 0.000 0.495 14 S N -0.937 114.775 115.700 0.019 0.000 2.564 14 S HA 0.581 5.051 4.470 -0.000 0.000 0.274 14 S C -0.965 173.634 174.600 -0.002 0.000 1.124 14 S CA -0.649 57.558 58.200 0.013 0.000 0.869 14 S CB 1.145 64.349 63.200 0.008 0.000 1.105 14 S HN 0.680 nan 8.310 nan 0.000 0.472 15 L N 2.119 123.341 121.223 -0.002 0.000 2.558 15 L HA 0.207 4.547 4.340 -0.000 0.000 0.301 15 L C 1.785 178.643 176.870 -0.021 0.000 1.267 15 L CA 1.635 56.469 54.840 -0.011 0.000 0.854 15 L CB -0.590 41.464 42.059 -0.008 0.000 1.103 15 L HN 1.095 nan 8.230 nan 0.000 0.522 16 G N 0.013 108.794 108.800 -0.032 0.000 2.302 16 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.263 16 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.263 16 G C 0.374 175.247 174.900 -0.046 0.000 0.995 16 G CA 0.494 45.571 45.100 -0.039 0.000 0.622 16 G HN 0.679 nan 8.290 nan 0.000 0.538 17 D N -0.325 120.049 120.400 -0.043 0.000 2.312 17 D HA 0.504 5.144 4.640 -0.000 0.000 0.244 17 D C 0.975 177.233 176.300 -0.070 0.000 1.328 17 D CA 0.214 54.185 54.000 -0.048 0.000 0.965 17 D CB 0.255 41.033 40.800 -0.037 0.000 1.140 17 D HN 0.487 nan 8.370 nan 0.000 0.523 18 R N -0.062 120.395 120.500 -0.073 0.000 2.502 18 R HA 0.556 4.896 4.340 -0.000 0.000 0.300 18 R C -1.915 174.329 176.300 -0.093 0.000 0.984 18 R CA -0.575 55.468 56.100 -0.094 0.000 0.882 18 R CB 0.950 31.201 30.300 -0.082 0.000 1.180 18 R HN 0.195 nan 8.270 nan 0.000 0.444 19 V N 2.084 121.925 119.914 -0.122 0.000 3.001 19 V HA 0.591 4.710 4.120 -0.000 0.000 0.314 19 V C -0.452 175.550 176.094 -0.152 0.000 1.099 19 V CA -0.805 61.422 62.300 -0.122 0.000 0.989 19 V CB 2.433 34.181 31.823 -0.125 0.000 1.040 19 V HN 0.803 nan 8.190 nan 0.000 0.434 20 T N 3.807 118.281 114.554 -0.134 0.000 2.879 20 T HA 0.684 5.034 4.350 -0.000 0.000 0.290 20 T C -0.691 173.928 174.700 -0.136 0.000 0.993 20 T CA -0.155 61.861 62.100 -0.142 0.000 0.975 20 T CB 0.959 69.772 68.868 -0.091 0.000 0.981 20 T HN 0.426 nan 8.240 nan 0.000 0.439 21 I N 2.795 123.250 120.570 -0.193 0.000 2.530 21 I HA 0.465 4.635 4.170 -0.000 0.000 0.297 21 I C 0.314 176.434 176.117 0.004 0.000 1.011 21 I CA -0.969 60.258 61.300 -0.122 0.000 1.107 21 I CB 2.176 40.061 38.000 -0.192 0.000 1.285 21 I HN 0.613 nan 8.210 nan 0.000 0.436 22 S N 3.727 119.495 115.700 0.113 0.000 2.462 22 S HA 0.411 4.881 4.470 -0.000 0.000 0.294 22 S C -0.618 174.160 174.600 0.298 0.000 1.144 22 S CA -0.712 57.611 58.200 0.206 0.000 1.088 22 S CB 1.512 64.784 63.200 0.119 0.000 1.009 22 S HN 0.721 nan 8.310 nan 0.000 0.484 23 c N 4.731 123.548 118.600 0.360 0.000 2.362 23 c HA 0.705 5.275 4.570 -0.000 0.000 0.309 23 c C 0.459 174.633 174.090 0.141 0.000 1.110 23 c CA -0.475 55.974 56.329 0.200 0.000 1.485 23 c CB -0.889 41.618 42.510 -0.006 0.000 1.949 23 c HN 1.014 nan 8.230 nan 0.000 0.419 24 S N 5.288 121.051 115.700 0.106 0.000 2.499 24 S HA 0.730 5.200 4.470 -0.000 0.000 0.279 24 S C 0.475 175.103 174.600 0.047 0.000 1.219 24 S CA 0.151 58.409 58.200 0.097 0.000 1.062 24 S CB 1.443 64.689 63.200 0.078 0.000 0.978 24 S HN 1.170 nan 8.310 nan 0.000 0.489 25 A N 3.070 125.917 122.820 0.046 0.000 2.918 25 A HA 0.706 5.026 4.320 -0.000 0.000 0.217 25 A C 1.085 178.678 177.584 0.015 0.000 1.936 25 A CA 0.086 52.123 52.037 -0.001 0.000 0.878 25 A CB -0.374 18.619 19.000 -0.011 0.000 1.828 25 A HN 1.244 nan 8.150 nan 0.000 0.716 26 S N -1.736 113.970 115.700 0.010 0.000 2.904 26 S HA 0.264 4.734 4.470 -0.000 0.000 0.260 26 S C -0.663 173.948 174.600 0.018 0.000 1.000 26 S CA 0.476 58.686 58.200 0.016 0.000 1.274 26 S CB -0.446 62.761 63.200 0.011 0.000 1.196 26 S HN 0.860 nan 8.310 nan 0.000 0.678 27 Q N -0.166 119.647 119.800 0.022 0.000 2.939 27 Q HA 0.130 4.470 4.340 -0.000 0.000 0.274 27 Q C -1.998 174.023 176.000 0.034 0.000 0.941 27 Q CA -0.864 54.955 55.803 0.026 0.000 0.824 27 Q CB -0.316 28.434 28.738 0.021 0.000 1.779 27 Q HN 0.033 nan 8.270 nan 0.000 0.470 28 D N 2.454 122.876 120.400 0.037 0.000 2.419 28 D HA 0.024 4.664 4.640 -0.000 0.000 0.281 28 D C 0.921 177.247 176.300 0.043 0.000 1.398 28 D CA 0.419 54.446 54.000 0.045 0.000 1.047 28 D CB 0.331 41.150 40.800 0.032 0.000 1.115 28 D HN 0.542 nan 8.370 nan 0.000 0.540 29 I N -0.075 120.521 120.570 0.044 0.000 3.812 29 I HA 0.007 4.177 4.170 -0.000 0.000 0.320 29 I C 0.419 176.517 176.117 -0.032 0.000 1.276 29 I CA -0.481 60.824 61.300 0.008 0.000 1.164 29 I CB -0.249 37.697 38.000 -0.091 0.000 1.009 29 I HN 0.045 nan 8.210 nan 0.000 0.431 30 S N 1.338 117.015 115.700 -0.038 0.000 3.427 30 S HA -0.241 4.229 4.470 -0.000 0.000 0.373 30 S C 0.701 174.992 174.600 -0.515 0.000 0.973 30 S CA 0.883 58.968 58.200 -0.192 0.000 1.218 30 S CB -1.927 61.188 63.200 -0.142 0.000 0.912 30 S HN 0.816 nan 8.310 nan 0.000 0.483 31 S N -1.385 114.220 115.700 -0.158 0.000 3.749 31 S HA -0.225 4.245 4.470 -0.000 0.000 0.348 31 S C -0.116 174.374 174.600 -0.183 0.000 1.045 31 S CA 1.018 59.182 58.200 -0.061 0.000 1.051 31 S CB -1.528 61.601 63.200 -0.119 0.000 0.898 31 S HN 0.792 nan 8.310 nan 0.000 0.472 32 Y N 0.359 120.585 120.300 -0.124 0.000 2.723 32 Y HA 0.583 5.133 4.550 -0.000 0.000 0.374 32 Y C 0.356 176.068 175.900 -0.314 0.000 1.062 32 Y CA -0.578 57.243 58.100 -0.464 0.000 1.321 32 Y CB 0.594 38.376 38.460 -1.131 0.000 1.405 32 Y HN 0.375 nan 8.280 nan 0.000 0.583 33 L N 1.595 122.804 121.223 -0.024 0.000 2.346 33 L HA 0.580 4.919 4.340 -0.000 0.000 0.274 33 L C -1.071 175.721 176.870 -0.131 0.000 1.007 33 L CA -0.764 53.934 54.840 -0.238 0.000 0.818 33 L CB 1.656 43.339 42.059 -0.627 0.000 1.284 33 L HN 0.355 nan 8.230 nan 0.000 0.424 34 N N 2.397 120.915 118.700 -0.303 0.000 2.240 34 N HA 0.429 5.169 4.740 -0.000 0.000 0.302 34 N C -1.874 173.272 175.510 -0.607 0.000 1.106 34 N CA -0.318 52.520 53.050 -0.353 0.000 0.778 34 N CB 1.980 40.254 38.487 -0.354 0.000 1.431 34 N HN 0.418 nan 8.380 nan 0.000 0.479 35 W N 1.250 122.309 121.300 -0.402 0.000 2.587 35 W HA 0.446 5.106 4.660 -0.000 0.000 0.324 35 W C -0.692 175.529 176.519 -0.497 0.000 1.040 35 W CA -0.531 56.646 57.345 -0.279 0.000 1.222 35 W CB 0.939 30.358 29.460 -0.068 0.000 1.381 35 W HN 0.347 nan 8.180 nan 0.000 0.483 36 Y N 1.626 122.176 120.300 0.417 0.000 2.409 36 Y HA 0.317 4.867 4.550 -0.000 0.000 0.343 36 Y C -0.008 176.007 175.900 0.191 0.000 0.973 36 Y CA -1.536 56.711 58.100 0.244 0.000 1.064 36 Y CB 1.954 40.509 38.460 0.158 0.000 1.207 36 Y HN 0.300 nan 8.280 nan 0.000 0.452 37 Q N 3.293 123.183 119.800 0.150 0.000 2.325 37 Q HA 0.310 4.649 4.340 -0.000 0.000 0.262 37 Q C -1.274 174.682 176.000 -0.073 0.000 0.968 37 Q CA -0.706 54.985 55.803 -0.187 0.000 0.877 37 Q CB 1.348 29.922 28.738 -0.273 0.000 1.253 37 Q HN 0.757 nan 8.270 nan 0.000 0.448 38 Q N 4.756 124.512 119.800 -0.074 0.000 2.456 38 Q HA 0.212 4.552 4.340 -0.000 0.000 0.252 38 Q C -0.781 175.199 176.000 -0.033 0.000 1.042 38 Q CA -0.674 55.127 55.803 -0.004 0.000 0.766 38 Q CB 0.878 29.676 28.738 0.101 0.000 1.196 38 Q HN 0.552 nan 8.270 nan 0.000 0.504 39 K N 2.955 123.332 120.400 -0.038 0.000 2.397 39 K HA 0.065 4.384 4.320 -0.000 0.000 0.265 39 K C -2.037 174.564 176.600 0.002 0.000 0.982 39 K CA -1.254 55.022 56.287 -0.019 0.000 0.931 39 K CB -0.076 32.419 32.500 -0.007 0.000 0.943 39 K HN 0.276 nan 8.250 nan 0.000 0.501 40 P HA -0.233 nan 4.420 nan 0.000 0.217 40 P C 0.849 178.156 177.300 0.011 0.000 1.151 40 P CA 1.672 64.782 63.100 0.016 0.000 0.849 40 P CB 0.153 31.861 31.700 0.014 0.000 0.787 41 E N -1.788 118.415 120.200 0.005 0.000 2.005 41 E HA -0.066 4.284 4.350 -0.000 0.000 0.198 41 E C 1.820 178.419 176.600 -0.001 0.000 1.010 41 E CA 1.601 58.001 56.400 0.001 0.000 0.825 41 E CB -0.685 29.014 29.700 -0.002 0.000 0.769 41 E HN 0.329 nan 8.360 nan 0.000 0.456 42 G N 0.079 108.874 108.800 -0.007 0.000 3.743 42 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 42 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 42 G C 0.381 175.262 174.900 -0.031 0.000 0.914 42 G CA -0.018 45.072 45.100 -0.017 0.000 0.851 42 G HN 0.374 nan 8.290 nan 0.000 0.573 43 T N 0.130 114.669 114.554 -0.024 0.000 2.946 43 T HA 0.451 4.801 4.350 -0.000 0.000 0.312 43 T C 0.105 174.785 174.700 -0.033 0.000 1.066 43 T CA 0.222 62.305 62.100 -0.028 0.000 1.138 43 T CB 1.929 70.788 68.868 -0.014 0.000 1.014 43 T HN 0.705 nan 8.240 nan 0.000 0.544 44 V N 3.584 123.470 119.914 -0.045 0.000 2.495 44 V HA 0.646 4.766 4.120 -0.000 0.000 0.298 44 V C 0.159 176.259 176.094 0.009 0.000 1.031 44 V CA -0.867 61.408 62.300 -0.042 0.000 0.871 44 V CB 1.734 33.478 31.823 -0.132 0.000 0.988 44 V HN 1.068 nan 8.190 nan 0.000 0.432 45 K N 2.843 123.288 120.400 0.075 0.000 2.395 45 K HA 0.721 5.041 4.320 -0.000 0.000 0.247 45 K C -1.532 175.239 176.600 0.285 0.000 0.973 45 K CA -0.949 55.420 56.287 0.137 0.000 0.828 45 K CB 2.189 34.735 32.500 0.077 0.000 1.272 45 K HN 0.520 nan 8.250 nan 0.000 0.439 46 L N 4.824 126.244 121.223 0.329 0.000 2.255 46 L HA 0.274 4.614 4.340 -0.000 0.000 0.289 46 L C -0.130 176.883 176.870 0.238 0.000 1.046 46 L CA 0.126 55.163 54.840 0.327 0.000 0.816 46 L CB 0.528 42.728 42.059 0.236 0.000 1.197 46 L HN 0.803 nan 8.230 nan 0.000 0.427 47 L N 4.610 125.883 121.223 0.083 0.000 2.117 47 L HA 0.230 4.569 4.340 -0.000 0.000 0.200 47 L C -0.015 176.935 176.870 0.133 0.000 1.110 47 L CA 0.580 55.421 54.840 0.002 0.000 0.774 47 L CB -0.056 41.906 42.059 -0.162 0.000 0.934 47 L HN 0.471 nan 8.230 nan 0.000 0.456 48 I N -0.764 119.898 120.570 0.153 0.000 2.433 48 I HA 0.244 4.413 4.170 -0.000 0.000 0.292 48 I C -0.797 175.462 176.117 0.237 0.000 1.001 48 I CA -0.603 60.835 61.300 0.231 0.000 1.119 48 I CB 1.315 39.463 38.000 0.246 0.000 1.289 48 I HN 0.025 nan 8.210 nan 0.000 0.438 49 Y N 3.468 123.805 120.300 0.061 0.000 2.487 49 Y HA 0.581 5.131 4.550 -0.000 0.000 0.337 49 Y C -0.010 176.024 175.900 0.223 0.000 1.076 49 Y CA -1.639 56.486 58.100 0.042 0.000 1.115 49 Y CB 0.544 38.988 38.460 -0.027 0.000 1.235 49 Y HN 0.559 nan 8.280 nan 0.000 0.468 50 Y N 2.150 122.542 120.300 0.153 0.000 3.234 50 Y HA -0.356 4.194 4.550 -0.000 0.000 0.207 50 Y C 1.428 177.348 175.900 0.032 0.000 1.316 50 Y CA 1.190 59.356 58.100 0.111 0.000 1.309 50 Y CB -1.779 36.701 38.460 0.035 0.000 1.408 50 Y HN 1.224 nan 8.280 nan 0.000 0.544 51 T N -1.675 112.981 114.554 0.170 0.000 8.887 51 T HA -0.353 3.997 4.350 -0.000 0.000 0.391 51 T C 0.898 175.662 174.700 0.106 0.000 1.631 51 T CA 3.347 65.549 62.100 0.169 0.000 2.536 51 T CB -1.334 67.686 68.868 0.254 0.000 2.919 51 T HN 1.829 nan 8.240 nan 0.000 1.260 52 S N -1.938 113.733 115.700 -0.047 0.000 2.927 52 S HA 0.458 4.928 4.470 -0.000 0.000 0.246 52 S C -0.146 174.376 174.600 -0.130 0.000 0.907 52 S CA 0.120 58.277 58.200 -0.070 0.000 1.326 52 S CB 0.656 63.783 63.200 -0.122 0.000 1.216 52 S HN 0.382 nan 8.310 nan 0.000 0.652 53 S N 2.350 117.890 115.700 -0.267 0.000 2.433 53 S HA 0.566 5.036 4.470 -0.000 0.000 0.310 53 S C -0.288 174.184 174.600 -0.213 0.000 1.097 53 S CA -0.616 57.324 58.200 -0.433 0.000 1.103 53 S CB 1.019 63.586 63.200 -1.055 0.000 0.992 53 S HN 0.456 nan 8.310 nan 0.000 0.469 54 L N 3.761 125.020 121.223 0.061 0.000 2.360 54 L HA 0.226 4.566 4.340 -0.000 0.000 0.276 54 L C 1.006 178.145 176.870 0.448 0.000 1.121 54 L CA -0.326 54.651 54.840 0.228 0.000 0.845 54 L CB 0.311 42.471 42.059 0.169 0.000 1.143 54 L HN 0.716 nan 8.230 nan 0.000 0.452 55 H N 2.732 121.996 119.070 0.324 0.000 2.897 55 H HA -0.021 4.535 4.556 -0.000 0.000 0.347 55 H C 0.375 175.783 175.328 0.134 0.000 1.068 55 H CA -0.461 55.719 56.048 0.222 0.000 1.426 55 H CB 1.035 30.859 29.762 0.103 0.000 1.410 55 H HN 0.619 nan 8.280 nan 0.000 0.597 56 S N 2.856 118.627 115.700 0.119 0.000 2.575 56 S HA 0.086 4.556 4.470 -0.000 0.000 0.295 56 S C 1.146 175.615 174.600 -0.217 0.000 1.267 56 S CA 0.843 59.012 58.200 -0.052 0.000 1.074 56 S CB -0.475 62.717 63.200 -0.013 0.000 0.829 56 S HN 1.072 nan 8.310 nan 0.000 0.497 57 G N 2.835 111.589 108.800 -0.077 0.000 2.141 57 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.231 57 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.231 57 G C -0.059 174.824 174.900 -0.028 0.000 0.984 57 G CA -0.028 45.032 45.100 -0.068 0.000 0.660 57 G HN 0.994 nan 8.290 nan 0.000 0.525 58 V N 1.291 121.215 119.914 0.015 0.000 2.532 58 V HA 0.533 4.653 4.120 -0.000 0.000 0.295 58 V C -1.561 174.628 176.094 0.158 0.000 1.041 58 V CA -1.631 60.717 62.300 0.080 0.000 0.926 58 V CB 1.605 33.472 31.823 0.073 0.000 0.992 58 V HN 0.145 nan 8.190 nan 0.000 0.457 59 P HA 0.143 nan 4.420 nan 0.000 0.267 59 P C 0.845 178.274 177.300 0.216 0.000 1.209 59 P CA 0.205 63.434 63.100 0.214 0.000 0.763 59 P CB 0.609 32.445 31.700 0.226 0.000 0.816 60 S N 2.999 118.766 115.700 0.111 0.000 2.428 60 S HA -0.245 4.225 4.470 -0.000 0.000 0.240 60 S C 1.431 176.051 174.600 0.034 0.000 1.036 60 S CA 1.424 59.669 58.200 0.076 0.000 1.009 60 S CB -0.567 62.655 63.200 0.037 0.000 0.803 60 S HN 0.606 nan 8.310 nan 0.000 0.486 61 R N 0.051 120.525 120.500 -0.043 0.000 2.387 61 R HA 0.063 4.403 4.340 -0.000 0.000 0.203 61 R C -0.723 175.370 176.300 -0.344 0.000 1.121 61 R CA 0.499 56.482 56.100 -0.195 0.000 1.129 61 R CB -0.643 29.492 30.300 -0.275 0.000 0.905 61 R HN 0.179 nan 8.270 nan 0.000 0.477 62 F N 1.199 121.137 119.950 -0.020 0.000 2.467 62 F HA 0.358 4.885 4.527 -0.000 0.000 0.336 62 F C 0.038 175.809 175.800 -0.048 0.000 1.123 62 F CA -0.826 57.152 58.000 -0.037 0.000 0.964 62 F CB 2.002 41.004 39.000 0.002 0.000 1.136 62 F HN 0.097 nan 8.300 nan 0.000 0.447 63 S N 1.767 117.535 115.700 0.114 0.000 2.536 63 S HA 0.932 5.402 4.470 -0.000 0.000 0.287 63 S C -0.594 173.994 174.600 -0.019 0.000 1.101 63 S CA -0.808 57.409 58.200 0.028 0.000 0.950 63 S CB 1.857 65.044 63.200 -0.022 0.000 1.056 63 S HN 0.890 nan 8.310 nan 0.000 0.481 64 G N 0.754 109.557 108.800 0.004 0.000 2.495 64 G HA2 0.692 4.652 3.960 -0.000 0.000 0.318 64 G HA3 0.692 4.652 3.960 -0.000 0.000 0.318 64 G C -0.714 174.209 174.900 0.039 0.000 1.257 64 G CA -0.664 44.461 45.100 0.041 0.000 0.962 64 G HN 1.474 nan 8.290 nan 0.000 0.483 65 S N -0.275 115.474 115.700 0.082 0.000 2.579 65 S HA 0.958 5.428 4.470 -0.000 0.000 0.272 65 S C -0.327 174.291 174.600 0.030 0.000 1.141 65 S CA -0.249 57.957 58.200 0.011 0.000 0.843 65 S CB 2.027 65.207 63.200 -0.033 0.000 1.122 65 S HN 2.352 nan 8.310 nan 0.000 0.468 66 G N -0.247 108.418 108.800 -0.226 0.000 2.352 66 G HA2 0.482 4.442 3.960 -0.000 0.000 0.305 66 G HA3 0.482 4.442 3.960 -0.000 0.000 0.305 66 G C -1.265 172.958 174.900 -1.127 0.000 1.537 66 G CA -0.059 44.580 45.100 -0.769 0.000 0.959 66 G HN 1.481 nan 8.290 nan 0.000 0.668 67 S N -0.647 114.291 115.700 -1.270 0.000 2.563 67 S HA 0.699 5.169 4.470 -0.000 0.000 0.279 67 S C 1.063 175.448 174.600 -0.359 0.000 1.155 67 S CA 1.214 59.006 58.200 -0.681 0.000 0.928 67 S CB 0.956 63.951 63.200 -0.342 0.000 1.107 67 S HN 2.843 nan 8.310 nan 0.000 0.462 68 G N 3.869 112.610 108.800 -0.098 0.000 4.230 68 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.340 68 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.340 68 G C 0.840 175.860 174.900 0.200 0.000 1.315 68 G CA 1.545 46.674 45.100 0.048 0.000 1.033 68 G HN 1.430 nan 8.290 nan 0.000 0.741 69 T N 0.303 114.949 114.554 0.153 0.000 2.969 69 T HA 0.328 4.678 4.350 -0.000 0.000 0.258 69 T C -0.053 174.796 174.700 0.248 0.000 0.962 69 T CA 0.547 62.761 62.100 0.190 0.000 0.903 69 T CB 0.801 69.722 68.868 0.089 0.000 1.177 69 T HN 0.542 nan 8.240 nan 0.000 0.511 70 D N 1.161 121.670 120.400 0.182 0.000 2.308 70 D HA 0.489 5.129 4.640 -0.000 0.000 0.242 70 D C -1.428 174.961 176.300 0.149 0.000 1.059 70 D CA -0.227 53.877 54.000 0.172 0.000 0.830 70 D CB 1.789 42.620 40.800 0.051 0.000 1.161 70 D HN 0.161 nan 8.370 nan 0.000 0.494 71 Y N 0.006 120.351 120.300 0.075 0.000 2.524 71 Y HA 0.372 4.922 4.550 -0.000 0.000 0.347 71 Y C 0.051 176.094 175.900 0.239 0.000 1.005 71 Y CA -0.669 57.514 58.100 0.138 0.000 1.025 71 Y CB 2.433 40.977 38.460 0.140 0.000 1.275 71 Y HN 0.132 nan 8.280 nan 0.000 0.460 72 S N 2.017 117.933 115.700 0.361 0.000 2.548 72 S HA 0.682 5.152 4.470 -0.000 0.000 0.286 72 S C -2.034 172.566 174.600 0.001 0.000 1.098 72 S CA -0.555 57.761 58.200 0.192 0.000 0.930 72 S CB 1.812 65.040 63.200 0.047 0.000 1.070 72 S HN 0.463 nan 8.310 nan 0.000 0.480 73 L N 2.582 123.586 121.223 -0.365 0.000 2.341 73 L HA 0.772 5.112 4.340 -0.000 0.000 0.278 73 L C -0.798 175.834 176.870 -0.396 0.000 1.005 73 L CA 0.242 54.670 54.840 -0.687 0.000 0.818 73 L CB 1.551 42.671 42.059 -1.565 0.000 1.259 73 L HN 0.645 nan 8.230 nan 0.000 0.418 74 T N 6.328 120.725 114.554 -0.262 0.000 2.879 74 T HA 0.581 4.931 4.350 -0.000 0.000 0.290 74 T C -0.340 174.252 174.700 -0.181 0.000 0.993 74 T CA -0.169 61.815 62.100 -0.194 0.000 0.975 74 T CB 0.871 69.656 68.868 -0.137 0.000 0.981 74 T HN 0.442 nan 8.240 nan 0.000 0.439 75 I N 2.694 123.118 120.570 -0.242 0.000 2.307 75 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 75 I C 1.684 177.615 176.117 -0.311 0.000 1.021 75 I CA -0.517 60.546 61.300 -0.395 0.000 1.224 75 I CB 1.343 39.097 38.000 -0.410 0.000 1.376 75 I HN 0.677 nan 8.210 nan 0.000 0.470 76 S N 6.309 121.823 115.700 -0.310 0.000 2.504 76 S HA -0.239 4.231 4.470 -0.000 0.000 0.276 76 S C 0.625 175.122 174.600 -0.173 0.000 1.065 76 S CA 1.763 59.840 58.200 -0.204 0.000 1.500 76 S CB -0.310 62.776 63.200 -0.190 0.000 1.295 76 S HN 0.871 nan 8.310 nan 0.000 0.432 77 N N 0.821 119.419 118.700 -0.170 0.000 2.573 77 N HA 0.386 5.126 4.740 -0.000 0.000 0.262 77 N C -1.070 174.366 175.510 -0.123 0.000 1.029 77 N CA -0.570 52.406 53.050 -0.123 0.000 0.882 77 N CB 0.919 39.355 38.487 -0.085 0.000 1.204 77 N HN 0.383 nan 8.380 nan 0.000 0.519 78 L N 1.352 122.508 121.223 -0.112 0.000 2.714 78 L HA -0.162 4.178 4.340 -0.000 0.000 0.301 78 L C 0.786 177.626 176.870 -0.050 0.000 1.248 78 L CA 1.027 55.819 54.840 -0.080 0.000 0.885 78 L CB 0.006 42.038 42.059 -0.045 0.000 1.143 78 L HN 0.586 nan 8.230 nan 0.000 0.500 79 E N 5.276 125.458 120.200 -0.031 0.000 2.316 79 E HA 0.296 4.646 4.350 -0.000 0.000 0.258 79 E C -1.756 174.855 176.600 0.020 0.000 0.952 79 E CA -1.659 54.738 56.400 -0.006 0.000 0.818 79 E CB 1.474 31.175 29.700 0.002 0.000 1.260 79 E HN 0.355 nan 8.360 nan 0.000 0.416 80 P HA -0.038 nan 4.420 nan 0.000 0.242 80 P C 0.172 177.501 177.300 0.049 0.000 1.197 80 P CA 0.952 64.071 63.100 0.032 0.000 0.765 80 P CB 0.520 32.232 31.700 0.021 0.000 0.936 81 E N 0.198 120.438 120.200 0.065 0.000 2.099 81 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 81 E C 1.608 178.283 176.600 0.125 0.000 0.962 81 E CA 0.585 57.034 56.400 0.082 0.000 0.826 81 E CB -0.996 28.756 29.700 0.088 0.000 0.788 81 E HN 0.046 nan 8.360 nan 0.000 0.461 82 D N 1.243 121.742 120.400 0.165 0.000 2.263 82 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 82 D C 0.424 176.891 176.300 0.279 0.000 1.013 82 D CA 0.897 55.059 54.000 0.270 0.000 0.892 82 D CB -0.313 40.589 40.800 0.170 0.000 0.909 82 D HN 0.186 nan 8.370 nan 0.000 0.449 83 I N 1.097 121.771 120.570 0.173 0.000 2.992 83 I HA 0.169 4.339 4.170 -0.000 0.000 0.309 83 I C 0.646 176.857 176.117 0.156 0.000 1.170 83 I CA 0.284 61.681 61.300 0.161 0.000 1.862 83 I CB -1.908 36.154 38.000 0.102 0.000 1.579 83 I HN -0.090 nan 8.210 nan 0.000 0.885 84 A N 4.681 127.633 122.820 0.221 0.000 2.568 84 A HA 0.705 5.025 4.320 -0.000 0.000 0.291 84 A C -0.098 177.531 177.584 0.076 0.000 1.159 84 A CA -0.566 51.521 52.037 0.083 0.000 0.679 84 A CB 1.036 20.008 19.000 -0.046 0.000 1.285 84 A HN 0.370 nan 8.150 nan 0.000 0.428 85 T N 0.896 115.436 114.554 -0.023 0.000 2.907 85 T HA 0.521 4.871 4.350 -0.000 0.000 0.298 85 T C -1.201 173.385 174.700 -0.190 0.000 1.017 85 T CA 0.955 63.049 62.100 -0.009 0.000 1.118 85 T CB -0.120 68.769 68.868 0.036 0.000 0.948 85 T HN 0.325 nan 8.240 nan 0.000 0.531 86 Y N 0.963 121.198 120.300 -0.107 0.000 2.425 86 Y HA 0.546 5.096 4.550 -0.000 0.000 0.344 86 Y C -0.692 175.119 175.900 -0.149 0.000 0.969 86 Y CA -1.025 57.076 58.100 0.002 0.000 1.052 86 Y CB 1.558 40.065 38.460 0.077 0.000 1.215 86 Y HN 0.581 nan 8.280 nan 0.000 0.451 87 Y N 1.128 121.694 120.300 0.443 0.000 2.512 87 Y HA 0.602 5.152 4.550 -0.000 0.000 0.348 87 Y C -0.434 175.679 175.900 0.356 0.000 0.990 87 Y CA -1.395 56.929 58.100 0.374 0.000 1.033 87 Y CB 1.808 40.401 38.460 0.222 0.000 1.259 87 Y HN 0.717 nan 8.280 nan 0.000 0.461 88 c N 1.867 120.591 118.600 0.207 0.000 2.408 88 c HA 0.740 5.310 4.570 -0.000 0.000 0.321 88 c C -0.851 173.202 174.090 -0.062 0.000 1.245 88 c CA -0.751 55.332 56.329 -0.411 0.000 1.523 88 c CB 1.084 42.795 42.510 -1.332 0.000 2.178 88 c HN 0.860 nan 8.230 nan 0.000 0.488 89 Q N 3.321 123.067 119.800 -0.089 0.000 2.342 89 Q HA 0.453 4.793 4.340 -0.000 0.000 0.267 89 Q C -1.336 174.482 176.000 -0.303 0.000 1.038 89 Q CA -0.022 55.686 55.803 -0.158 0.000 0.832 89 Q CB 2.132 30.823 28.738 -0.078 0.000 1.323 89 Q HN 0.942 nan 8.270 nan 0.000 0.448 90 Q N 3.512 123.103 119.800 -0.348 0.000 2.274 90 Q HA 0.187 4.527 4.340 -0.000 0.000 0.260 90 Q C -1.646 174.134 176.000 -0.368 0.000 0.974 90 Q CA -0.423 55.202 55.803 -0.296 0.000 0.876 90 Q CB 0.939 29.526 28.738 -0.252 0.000 1.297 90 Q HN 0.813 nan 8.270 nan 0.000 0.446 91 Y N 1.103 121.108 120.300 -0.492 0.000 2.720 91 Y HA 0.353 4.903 4.550 -0.000 0.000 0.264 91 Y C 0.242 175.994 175.900 -0.247 0.000 0.989 91 Y CA -0.022 57.694 58.100 -0.640 0.000 1.100 91 Y CB 0.097 37.929 38.460 -1.045 0.000 1.196 91 Y HN 0.507 nan 8.280 nan 0.000 0.631 92 S N -0.002 115.513 115.700 -0.308 0.000 2.524 92 S HA 0.209 4.679 4.470 -0.000 0.000 0.216 92 S C 0.395 174.967 174.600 -0.046 0.000 0.987 92 S CA 0.123 58.192 58.200 -0.219 0.000 0.909 92 S CB 0.227 63.414 63.200 -0.022 0.000 0.781 92 S HN 0.486 nan 8.310 nan 0.000 0.521 93 K N 0.025 120.446 120.400 0.034 0.000 2.582 93 K HA 0.316 4.635 4.320 -0.000 0.000 0.259 93 K C -1.800 174.908 176.600 0.180 0.000 0.973 93 K CA -0.604 55.762 56.287 0.131 0.000 0.880 93 K CB 0.509 33.057 32.500 0.080 0.000 1.310 93 K HN 0.056 nan 8.250 nan 0.000 0.443 94 F N 4.218 124.227 119.950 0.098 0.000 2.506 94 F HA 0.194 4.721 4.527 -0.000 0.000 0.351 94 F C -1.222 174.582 175.800 0.006 0.000 1.136 94 F CA -0.969 57.038 58.000 0.011 0.000 1.298 94 F CB 0.246 39.157 39.000 -0.149 0.000 1.145 94 F HN 0.383 nan 8.300 nan 0.000 0.593 95 P HA -0.041 nan 4.420 nan 0.000 0.271 95 P C -0.694 176.645 177.300 0.065 0.000 1.216 95 P CA -0.392 62.778 63.100 0.116 0.000 0.776 95 P CB 0.502 32.249 31.700 0.079 0.000 0.881 96 W N 2.062 123.177 121.300 -0.308 0.000 2.112 96 W HA 0.252 4.912 4.660 -0.000 0.000 0.349 96 W C 0.675 176.979 176.519 -0.359 0.000 1.289 96 W CA 0.361 57.452 57.345 -0.423 0.000 1.256 96 W CB -0.312 28.829 29.460 -0.532 0.000 1.148 96 W HN 0.336 nan 8.180 nan 0.000 0.590 97 T N -0.016 114.397 114.554 -0.236 0.000 2.894 97 T HA 0.679 5.029 4.350 -0.000 0.000 0.309 97 T C -1.148 173.305 174.700 -0.411 0.000 1.208 97 T CA -0.879 61.062 62.100 -0.264 0.000 1.016 97 T CB 1.569 70.389 68.868 -0.080 0.000 1.192 97 T HN 0.009 nan 8.240 nan 0.000 0.491 98 F N 0.314 120.291 119.950 0.044 0.000 2.523 98 F HA 0.743 5.270 4.527 -0.000 0.000 0.329 98 F C 1.359 177.217 175.800 0.097 0.000 1.061 98 F CA -0.541 57.504 58.000 0.076 0.000 0.967 98 F CB 1.277 40.343 39.000 0.109 0.000 1.218 98 F HN 0.962 nan 8.300 nan 0.000 0.480 99 G N 0.224 109.222 108.800 0.330 0.000 2.467 99 G HA2 0.340 4.300 3.960 -0.000 0.000 0.243 99 G HA3 0.340 4.300 3.960 -0.000 0.000 0.243 99 G C 0.974 176.028 174.900 0.255 0.000 1.521 99 G CA 0.025 45.250 45.100 0.209 0.000 1.055 99 G HN 0.916 nan 8.290 nan 0.000 0.553 100 G N -1.759 107.139 108.800 0.164 0.000 3.192 100 G HA2 0.527 4.487 3.960 -0.000 0.000 0.239 100 G HA3 0.527 4.487 3.960 -0.000 0.000 0.239 100 G C 0.824 175.748 174.900 0.040 0.000 1.084 100 G CA 0.839 46.023 45.100 0.141 0.000 0.784 100 G HN 1.910 nan 8.290 nan 0.000 0.540 101 G N -0.496 108.246 108.800 -0.097 0.000 2.750 101 G HA2 0.032 3.992 3.960 -0.000 0.000 0.686 101 G HA3 0.032 3.992 3.960 -0.000 0.000 0.686 101 G C -0.415 174.370 174.900 -0.191 0.000 1.395 101 G CA -0.177 44.625 45.100 -0.497 0.000 0.918 101 G HN 0.655 nan 8.290 nan 0.000 0.594 102 T N 2.821 117.318 114.554 -0.095 0.000 2.815 102 T HA 0.462 4.812 4.350 -0.000 0.000 0.289 102 T C 0.365 175.112 174.700 0.078 0.000 1.000 102 T CA -0.652 61.459 62.100 0.018 0.000 0.958 102 T CB 1.459 70.361 68.868 0.057 0.000 0.944 102 T HN 0.641 nan 8.240 nan 0.000 0.442 103 K N 2.667 123.102 120.400 0.058 0.000 2.349 103 K HA 0.291 4.611 4.320 -0.000 0.000 0.289 103 K C -0.564 176.111 176.600 0.126 0.000 1.064 103 K CA -0.657 55.689 56.287 0.098 0.000 0.947 103 K CB 0.387 32.934 32.500 0.078 0.000 1.007 103 K HN 0.300 nan 8.250 nan 0.000 0.478 104 L N 5.038 126.373 121.223 0.187 0.000 2.259 104 L HA 0.197 4.537 4.340 -0.000 0.000 0.288 104 L C -0.015 176.941 176.870 0.142 0.000 1.051 104 L CA 0.424 55.358 54.840 0.156 0.000 0.824 104 L CB 0.508 42.691 42.059 0.206 0.000 1.206 104 L HN 0.663 nan 8.230 nan 0.000 0.429 105 E N 4.085 124.360 120.200 0.126 0.000 4.138 105 E HA 0.501 4.850 4.350 -0.000 0.000 0.369 105 E C -0.831 175.853 176.600 0.140 0.000 0.995 105 E CA -0.773 55.714 56.400 0.146 0.000 2.264 105 E CB 1.017 30.829 29.700 0.187 0.000 1.876 105 E HN 0.473 nan 8.360 nan 0.000 0.697 106 I N 0.968 121.649 120.570 0.185 0.000 2.534 106 I HA 0.160 4.330 4.170 -0.000 0.000 0.286 106 I C -0.972 175.276 176.117 0.218 0.000 1.094 106 I CA -0.657 60.737 61.300 0.158 0.000 1.055 106 I CB 1.898 39.965 38.000 0.113 0.000 1.225 106 I HN 0.141 nan 8.210 nan 0.000 0.435 107 K N 6.488 126.982 120.400 0.157 0.000 2.378 107 K HA 0.274 4.594 4.320 -0.000 0.000 0.288 107 K C -0.397 176.173 176.600 -0.049 0.000 1.057 107 K CA 0.068 56.444 56.287 0.147 0.000 0.971 107 K CB 0.456 33.019 32.500 0.105 0.000 0.975 107 K HN 0.501 nan 8.250 nan 0.000 0.475 108 R N 2.891 123.173 120.500 -0.363 0.000 2.807 108 R HA 0.564 4.904 4.340 -0.000 0.000 0.276 108 R C -1.060 174.915 176.300 -0.543 0.000 0.979 108 R CA -0.829 54.974 56.100 -0.496 0.000 0.928 108 R CB 1.481 31.412 30.300 -0.615 0.000 1.191 108 R HN 0.696 nan 8.270 nan 0.000 0.471 109 A N 3.317 125.976 122.820 -0.268 0.000 2.545 109 A HA 0.027 4.347 4.320 -0.000 0.000 0.253 109 A C -0.463 177.036 177.584 -0.140 0.000 1.074 109 A CA 0.065 52.017 52.037 -0.143 0.000 0.760 109 A CB -0.357 18.602 19.000 -0.070 0.000 1.005 109 A HN 0.758 nan 8.150 nan 0.000 0.506 110 D N 1.459 121.866 120.400 0.012 0.000 2.533 110 D HA 0.369 5.009 4.640 -0.000 0.000 0.236 110 D C 0.097 176.516 176.300 0.199 0.000 1.137 110 D CA 0.792 54.927 54.000 0.226 0.000 0.867 110 D CB 0.494 41.476 40.800 0.303 0.000 1.170 110 D HN 0.694 nan 8.370 nan 0.000 0.474 111 A N 1.350 124.340 122.820 0.282 0.000 2.527 111 A HA 0.798 5.118 4.320 -0.000 0.000 0.293 111 A C -0.846 176.888 177.584 0.251 0.000 1.117 111 A CA -0.588 51.576 52.037 0.212 0.000 0.723 111 A CB 1.609 20.690 19.000 0.136 0.000 1.313 111 A HN 0.868 nan 8.150 nan 0.000 0.411 112 A N 1.236 124.162 122.820 0.176 0.000 2.306 112 A HA 0.756 5.076 4.320 -0.000 0.000 0.314 112 A C -2.574 175.068 177.584 0.096 0.000 1.164 112 A CA -1.766 50.348 52.037 0.127 0.000 0.822 112 A CB -0.158 18.917 19.000 0.126 0.000 1.130 112 A HN 0.526 nan 8.150 nan 0.000 0.496 113 P HA 0.084 nan 4.420 nan 0.000 0.259 113 P C -0.316 177.035 177.300 0.085 0.000 1.211 113 P CA 0.426 63.576 63.100 0.082 0.000 0.810 113 P CB -0.310 31.282 31.700 -0.179 0.000 0.815 114 T N 3.664 118.296 114.554 0.129 0.000 2.750 114 T HA 0.179 4.529 4.350 -0.000 0.000 0.286 114 T C 0.682 175.449 174.700 0.113 0.000 0.911 114 T CA -0.218 61.941 62.100 0.099 0.000 1.130 114 T CB -0.000 68.923 68.868 0.093 0.000 0.873 114 T HN 0.079 nan 8.240 nan 0.000 0.536 115 V N 3.815 123.776 119.914 0.077 0.000 2.686 115 V HA 0.538 4.658 4.120 -0.000 0.000 0.295 115 V C 0.310 176.461 176.094 0.096 0.000 1.057 115 V CA -0.425 61.923 62.300 0.080 0.000 1.012 115 V CB 1.631 33.465 31.823 0.019 0.000 1.006 115 V HN 0.966 nan 8.190 nan 0.000 0.477 116 S N 4.036 119.832 115.700 0.161 0.000 2.546 116 S HA 0.723 5.193 4.470 -0.000 0.000 0.272 116 S C -0.892 173.809 174.600 0.167 0.000 1.140 116 S CA -0.404 57.890 58.200 0.156 0.000 0.920 116 S CB 1.947 65.377 63.200 0.384 0.000 1.083 116 S HN 0.624 nan 8.310 nan 0.000 0.476 117 I N 2.177 122.673 120.570 -0.124 0.000 2.730 117 I HA 0.805 4.975 4.170 -0.000 0.000 0.298 117 I C -2.035 173.829 176.117 -0.422 0.000 1.089 117 I CA -0.578 60.704 61.300 -0.030 0.000 1.041 117 I CB 1.216 39.244 38.000 0.047 0.000 1.235 117 I HN 0.587 nan 8.210 nan 0.000 0.423 118 F N 5.519 125.441 119.950 -0.045 0.000 2.603 118 F HA 0.718 5.245 4.527 -0.000 0.000 0.317 118 F C -2.386 173.181 175.800 -0.388 0.000 1.066 118 F CA -2.067 55.819 58.000 -0.191 0.000 0.941 118 F CB 1.315 40.279 39.000 -0.059 0.000 1.291 118 F HN 0.221 nan 8.300 nan 0.000 0.472 119 P HA 0.340 nan 4.420 nan 0.000 0.279 119 P C -2.708 174.475 177.300 -0.194 0.000 1.252 119 P CA -1.625 61.231 63.100 -0.407 0.000 0.811 119 P CB 0.356 31.854 31.700 -0.337 0.000 1.035 120 P HA 0.087 nan 4.420 nan 0.000 0.269 120 P C 0.021 177.225 177.300 -0.160 0.000 1.252 120 P CA 0.280 63.214 63.100 -0.277 0.000 0.780 120 P CB 0.125 31.504 31.700 -0.535 0.000 0.829 121 S N 2.869 118.508 115.700 -0.102 0.000 2.599 121 S HA -0.096 4.374 4.470 -0.000 0.000 0.303 121 S C 1.879 176.450 174.600 -0.048 0.000 1.267 121 S CA 0.411 58.577 58.200 -0.058 0.000 1.055 121 S CB 0.051 63.220 63.200 -0.051 0.000 0.790 121 S HN 0.519 nan 8.310 nan 0.000 0.500 122 S N 3.475 119.163 115.700 -0.020 0.000 2.381 122 S HA -0.238 4.232 4.470 -0.000 0.000 0.230 122 S C 1.526 176.120 174.600 -0.009 0.000 1.052 122 S CA 2.400 60.598 58.200 -0.003 0.000 1.068 122 S CB -0.635 62.571 63.200 0.009 0.000 0.918 122 S HN 0.841 nan 8.310 nan 0.000 0.448 123 E N 0.897 121.087 120.200 -0.016 0.000 2.058 123 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 123 E C 2.248 178.833 176.600 -0.025 0.000 0.997 123 E CA 1.607 57.997 56.400 -0.017 0.000 0.801 123 E CB -0.446 29.242 29.700 -0.019 0.000 0.746 123 E HN 0.757 nan 8.360 nan 0.000 0.450 124 Q N 0.388 120.163 119.800 -0.042 0.000 2.152 124 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 124 Q C 2.015 177.987 176.000 -0.047 0.000 0.985 124 Q CA 1.427 57.197 55.803 -0.054 0.000 0.863 124 Q CB -0.114 28.574 28.738 -0.083 0.000 0.904 124 Q HN 0.326 nan 8.270 nan 0.000 0.422 125 L N -0.471 120.725 121.223 -0.045 0.000 2.109 125 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 125 L C 2.529 179.405 176.870 0.009 0.000 1.086 125 L CA 1.309 56.139 54.840 -0.017 0.000 0.760 125 L CB -0.689 41.372 42.059 0.003 0.000 0.910 125 L HN 0.212 nan 8.230 nan 0.000 0.437 126 T N -0.581 113.976 114.554 0.006 0.000 2.699 126 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 126 T C 1.907 176.612 174.700 0.008 0.000 1.036 126 T CA 1.929 64.036 62.100 0.011 0.000 1.147 126 T CB -0.131 68.741 68.868 0.006 0.000 0.862 126 T HN 0.262 nan 8.240 nan 0.000 0.446 127 S N -0.151 115.549 115.700 0.000 0.000 2.603 127 S HA 0.369 4.839 4.470 -0.000 0.000 0.220 127 S C 1.052 175.654 174.600 0.002 0.000 0.967 127 S CA 0.406 58.605 58.200 -0.001 0.000 0.920 127 S CB 0.113 63.309 63.200 -0.008 0.000 0.773 127 S HN 0.823 nan 8.310 nan 0.000 0.529 128 G N 0.695 109.500 108.800 0.007 0.000 2.851 128 G HA2 0.272 4.232 3.960 -0.000 0.000 0.272 128 G HA3 0.272 4.232 3.960 -0.000 0.000 0.272 128 G C -0.063 174.839 174.900 0.005 0.000 1.100 128 G CA -0.353 44.756 45.100 0.015 0.000 1.197 128 G HN 0.875 nan 8.290 nan 0.000 0.561 129 G N -1.160 107.637 108.800 -0.005 0.000 2.404 129 G HA2 0.910 4.870 3.960 -0.000 0.000 0.298 129 G HA3 0.910 4.870 3.960 -0.000 0.000 0.298 129 G C -0.653 174.202 174.900 -0.076 0.000 1.577 129 G CA 0.848 45.931 45.100 -0.028 0.000 0.847 129 G HN 2.393 nan 8.290 nan 0.000 0.598 130 A N 0.128 122.882 122.820 -0.109 0.000 2.540 130 A HA 0.902 5.222 4.320 -0.000 0.000 0.297 130 A C -0.513 176.946 177.584 -0.208 0.000 1.056 130 A CA -0.265 51.639 52.037 -0.222 0.000 0.700 130 A CB 1.647 20.405 19.000 -0.402 0.000 1.280 130 A HN 1.553 nan 8.150 nan 0.000 0.398 131 S N 0.283 115.850 115.700 -0.221 0.000 2.536 131 S HA 0.641 5.111 4.470 -0.000 0.000 0.287 131 S C -0.722 173.770 174.600 -0.179 0.000 1.101 131 S CA -0.543 57.540 58.200 -0.196 0.000 0.950 131 S CB 1.828 64.931 63.200 -0.161 0.000 1.056 131 S HN 0.831 nan 8.310 nan 0.000 0.481 132 V N 3.283 123.100 119.914 -0.162 0.000 2.370 132 V HA 0.407 4.527 4.120 -0.000 0.000 0.279 132 V C -0.226 175.910 176.094 0.070 0.000 1.029 132 V CA -0.552 61.764 62.300 0.027 0.000 0.870 132 V CB 1.324 33.312 31.823 0.275 0.000 0.984 132 V HN 0.692 nan 8.190 nan 0.000 0.451 133 V N 4.292 124.260 119.914 0.090 0.000 2.481 133 V HA 0.440 4.560 4.120 -0.000 0.000 0.286 133 V C -0.030 176.111 176.094 0.078 0.000 1.042 133 V CA -0.404 61.868 62.300 -0.047 0.000 0.928 133 V CB 1.624 33.314 31.823 -0.221 0.000 0.986 133 V HN 0.999 nan 8.190 nan 0.000 0.462 134 c N 6.459 125.016 118.600 -0.070 0.000 2.432 134 c HA 0.680 5.250 4.570 -0.000 0.000 0.334 134 c C -0.797 173.179 174.090 -0.191 0.000 1.155 134 c CA -0.797 55.536 56.329 0.006 0.000 1.335 134 c CB -0.342 42.230 42.510 0.103 0.000 1.964 134 c HN 0.691 nan 8.230 nan 0.000 0.444 135 F N 5.715 125.771 119.950 0.177 0.000 2.408 135 F HA 0.692 5.218 4.527 -0.000 0.000 0.344 135 F C 0.033 175.894 175.800 0.102 0.000 1.112 135 F CA -0.662 57.412 58.000 0.125 0.000 1.096 135 F CB 1.254 40.340 39.000 0.143 0.000 1.129 135 F HN 0.265 nan 8.300 nan 0.000 0.486 136 L N 4.957 126.349 121.223 0.283 0.000 2.345 136 L HA 0.397 4.737 4.340 -0.000 0.000 0.274 136 L C -0.620 176.496 176.870 0.411 0.000 0.999 136 L CA -0.476 54.516 54.840 0.252 0.000 0.849 136 L CB 0.880 42.997 42.059 0.097 0.000 1.220 136 L HN 0.501 nan 8.230 nan 0.000 0.422 137 N N 2.998 121.896 118.700 0.329 0.000 2.370 137 N HA 0.361 5.100 4.740 -0.000 0.000 0.303 137 N C -0.023 175.586 175.510 0.165 0.000 1.103 137 N CA -0.581 52.606 53.050 0.227 0.000 0.848 137 N CB 1.779 40.341 38.487 0.126 0.000 1.235 137 N HN 0.482 nan 8.380 nan 0.000 0.496 138 N N 0.226 118.923 118.700 -0.006 0.000 2.678 138 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 138 N C -0.267 175.236 175.510 -0.011 0.000 1.119 138 N CA 0.729 53.747 53.050 -0.054 0.000 0.718 138 N CB -1.387 37.106 38.487 0.009 0.000 1.060 138 N HN 0.467 nan 8.380 nan 0.000 0.552 139 F N -0.361 119.651 119.950 0.103 0.000 2.399 139 F HA 0.643 5.170 4.527 -0.000 0.000 0.313 139 F C 0.183 176.110 175.800 0.212 0.000 1.202 139 F CA -0.986 57.026 58.000 0.019 0.000 1.192 139 F CB 0.395 39.235 39.000 -0.266 0.000 1.256 139 F HN 0.031 nan 8.300 nan 0.000 0.558 140 Y N 0.785 121.281 120.300 0.326 0.000 2.519 140 Y HA 0.475 5.025 4.550 -0.000 0.000 0.336 140 Y C -2.907 173.290 175.900 0.495 0.000 1.089 140 Y CA -2.265 56.032 58.100 0.327 0.000 1.025 140 Y CB 2.229 40.816 38.460 0.213 0.000 1.318 140 Y HN 0.395 nan 8.280 nan 0.000 0.452 141 P HA 0.265 nan 4.420 nan 0.000 0.333 141 P C -0.108 176.986 177.300 -0.344 0.000 1.315 141 P CA -0.051 62.522 63.100 -0.879 0.000 0.746 141 P CB 0.962 32.225 31.700 -0.729 0.000 1.575 142 K N -0.188 119.830 120.400 -0.637 0.000 1.967 142 K HA -0.034 4.286 4.320 -0.000 0.000 0.212 142 K C -0.041 176.599 176.600 0.067 0.000 1.044 142 K CA 1.174 57.216 56.287 -0.410 0.000 0.942 142 K CB -1.486 30.692 32.500 -0.536 0.000 0.726 142 K HN 0.366 nan 8.250 nan 0.000 0.440 143 D N 2.093 122.472 120.400 -0.034 0.000 2.877 143 D HA -0.072 4.568 4.640 -0.000 0.000 0.220 143 D C 0.149 176.493 176.300 0.074 0.000 1.089 143 D CA 1.079 55.082 54.000 0.004 0.000 0.811 143 D CB 0.530 41.297 40.800 -0.054 0.000 1.162 143 D HN 0.252 nan 8.370 nan 0.000 0.513 144 I N 1.335 121.960 120.570 0.091 0.000 2.842 144 I HA 0.118 4.288 4.170 -0.000 0.000 0.296 144 I C -1.350 174.821 176.117 0.090 0.000 1.538 144 I CA -0.730 60.604 61.300 0.058 0.000 0.994 144 I CB 2.339 40.258 38.000 -0.136 0.000 1.372 144 I HN 0.219 nan 8.210 nan 0.000 0.478 145 N N 2.694 121.419 118.700 0.042 0.000 2.292 145 N HA 0.777 5.517 4.740 -0.000 0.000 0.303 145 N C -1.641 173.885 175.510 0.027 0.000 1.140 145 N CA -0.477 52.610 53.050 0.063 0.000 0.788 145 N CB 2.725 41.237 38.487 0.042 0.000 1.361 145 N HN 0.118 nan 8.380 nan 0.000 0.489 146 V N 0.781 120.731 119.914 0.060 0.000 2.876 146 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 146 V C -0.610 175.509 176.094 0.041 0.000 1.085 146 V CA -0.690 61.617 62.300 0.013 0.000 0.945 146 V CB 2.181 34.034 31.823 0.051 0.000 1.017 146 V HN 0.552 nan 8.190 nan 0.000 0.428 147 K N 1.835 122.192 120.400 -0.071 0.000 2.464 147 K HA 0.495 4.815 4.320 -0.000 0.000 0.253 147 K C -2.184 174.317 176.600 -0.165 0.000 0.933 147 K CA -0.614 55.666 56.287 -0.012 0.000 0.801 147 K CB 2.126 34.611 32.500 -0.026 0.000 1.271 147 K HN 0.634 nan 8.250 nan 0.000 0.430 148 W N 3.790 125.096 121.300 0.009 0.000 2.322 148 W HA 0.364 5.024 4.660 -0.000 0.000 0.321 148 W C -0.539 175.976 176.519 -0.008 0.000 0.991 148 W CA -0.542 56.811 57.345 0.014 0.000 1.448 148 W CB 1.137 30.614 29.460 0.029 0.000 1.239 148 W HN 0.197 nan 8.180 nan 0.000 0.399 149 K N 4.924 125.353 120.400 0.049 0.000 2.264 149 K HA 0.429 4.749 4.320 -0.000 0.000 0.277 149 K C -0.139 176.441 176.600 -0.033 0.000 1.067 149 K CA -0.536 55.751 56.287 -0.000 0.000 0.900 149 K CB 0.898 33.366 32.500 -0.054 0.000 1.124 149 K HN 0.410 nan 8.250 nan 0.000 0.469 150 I N -0.344 120.180 120.570 -0.076 0.000 2.321 150 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 150 I C -0.620 175.307 176.117 -0.316 0.000 0.998 150 I CA -0.749 60.393 61.300 -0.264 0.000 1.227 150 I CB 1.032 38.823 38.000 -0.348 0.000 1.368 150 I HN 0.595 nan 8.210 nan 0.000 0.466 151 D N 5.345 125.547 120.400 -0.331 0.000 2.803 151 D HA -0.210 4.430 4.640 -0.000 0.000 0.233 151 D C 1.313 177.527 176.300 -0.144 0.000 1.182 151 D CA 1.218 55.085 54.000 -0.222 0.000 0.726 151 D CB -0.777 39.905 40.800 -0.197 0.000 0.987 151 D HN 1.294 nan 8.370 nan 0.000 0.412 152 G N 0.095 108.822 108.800 -0.121 0.000 2.650 152 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.245 152 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.245 152 G C 0.589 175.448 174.900 -0.069 0.000 1.044 152 G CA 0.979 46.031 45.100 -0.081 0.000 0.669 152 G HN 0.626 nan 8.290 nan 0.000 0.548 153 S N 1.283 116.935 115.700 -0.081 0.000 2.528 153 S HA 0.451 4.921 4.470 -0.000 0.000 0.277 153 S C 0.304 174.878 174.600 -0.043 0.000 1.297 153 S CA -0.178 57.987 58.200 -0.059 0.000 1.052 153 S CB 1.879 65.040 63.200 -0.066 0.000 0.917 153 S HN 0.596 nan 8.310 nan 0.000 0.492 154 E N 1.647 121.841 120.200 -0.009 0.000 2.371 154 E HA 0.423 4.773 4.350 -0.000 0.000 0.257 154 E C -0.029 176.596 176.600 0.042 0.000 1.134 154 E CA -0.395 56.022 56.400 0.028 0.000 0.919 154 E CB 0.655 30.376 29.700 0.034 0.000 1.025 154 E HN 0.548 nan 8.360 nan 0.000 0.438 155 R N 0.963 121.517 120.500 0.090 0.000 2.663 155 R HA 0.136 4.476 4.340 -0.000 0.000 0.267 155 R C -0.690 175.670 176.300 0.099 0.000 1.038 155 R CA -0.159 55.987 56.100 0.077 0.000 0.886 155 R CB 1.067 31.404 30.300 0.061 0.000 1.249 155 R HN 0.611 nan 8.270 nan 0.000 0.463 156 Q N 0.439 120.271 119.800 0.053 0.000 2.081 156 Q HA 0.157 4.497 4.340 -0.000 0.000 0.220 156 Q C -0.391 175.608 176.000 -0.002 0.000 0.775 156 Q CA -0.263 55.565 55.803 0.040 0.000 0.983 156 Q CB 0.976 29.748 28.738 0.056 0.000 1.188 156 Q HN 0.363 nan 8.270 nan 0.000 0.458 157 N N 1.012 119.708 118.700 -0.006 0.000 2.605 157 N HA 0.120 4.860 4.740 -0.000 0.000 0.258 157 N C 0.177 175.657 175.510 -0.049 0.000 1.156 157 N CA 0.945 53.986 53.050 -0.015 0.000 1.008 157 N CB 0.443 38.932 38.487 0.003 0.000 1.354 157 N HN 0.454 nan 8.380 nan 0.000 0.509 158 G N 1.474 110.226 108.800 -0.080 0.000 2.200 158 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.145 158 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.145 158 G C -0.473 174.297 174.900 -0.218 0.000 1.021 158 G CA -0.361 44.663 45.100 -0.127 0.000 0.720 158 G HN 0.373 nan 8.290 nan 0.000 0.494 159 V N 2.098 121.892 119.914 -0.199 0.000 2.406 159 V HA 0.709 4.829 4.120 -0.000 0.000 0.272 159 V C 0.468 176.488 176.094 -0.124 0.000 1.043 159 V CA -0.234 61.914 62.300 -0.253 0.000 0.915 159 V CB 1.364 33.081 31.823 -0.177 0.000 0.988 159 V HN 0.300 nan 8.190 nan 0.000 0.466 160 L N 5.487 126.625 121.223 -0.143 0.000 2.370 160 L HA 0.710 5.050 4.340 -0.000 0.000 0.266 160 L C -0.496 176.320 176.870 -0.089 0.000 1.002 160 L CA -0.633 54.165 54.840 -0.071 0.000 0.818 160 L CB 2.388 44.400 42.059 -0.078 0.000 1.325 160 L HN 0.584 nan 8.230 nan 0.000 0.418 161 N N 0.550 119.206 118.700 -0.073 0.000 2.697 161 N HA 0.615 5.355 4.740 -0.000 0.000 0.272 161 N C -1.418 173.929 175.510 -0.273 0.000 1.381 161 N CA -0.679 52.191 53.050 -0.299 0.000 0.797 161 N CB 2.158 40.287 38.487 -0.598 0.000 1.523 161 N HN 0.444 nan 8.380 nan 0.000 0.518 162 S N -0.343 115.038 115.700 -0.531 0.000 2.584 162 S HA 0.478 4.948 4.470 -0.000 0.000 0.280 162 S C -2.075 172.403 174.600 -0.205 0.000 1.162 162 S CA -0.727 57.393 58.200 -0.134 0.000 0.951 162 S CB 0.502 63.688 63.200 -0.023 0.000 1.108 162 S HN 0.426 nan 8.310 nan 0.000 0.464 163 W N 3.508 124.886 121.300 0.130 0.000 2.573 163 W HA 0.394 5.054 4.660 -0.000 0.000 0.326 163 W C 0.728 177.333 176.519 0.143 0.000 1.049 163 W CA -0.792 56.659 57.345 0.176 0.000 1.220 163 W CB 1.849 31.428 29.460 0.199 0.000 1.373 163 W HN 0.776 nan 8.180 nan 0.000 0.507 164 T N -1.131 113.612 114.554 0.315 0.000 2.847 164 T HA 0.218 4.568 4.350 -0.000 0.000 0.279 164 T C 0.174 174.960 174.700 0.143 0.000 0.984 164 T CA -0.569 61.630 62.100 0.166 0.000 0.988 164 T CB 1.684 70.588 68.868 0.060 0.000 1.040 164 T HN 0.277 nan 8.240 nan 0.000 0.528 165 D N 0.398 120.818 120.400 0.034 0.000 2.433 165 D HA 0.099 4.739 4.640 -0.000 0.000 0.255 165 D C 0.201 176.320 176.300 -0.302 0.000 1.226 165 D CA -0.376 53.608 54.000 -0.027 0.000 1.015 165 D CB 0.547 41.342 40.800 -0.008 0.000 1.091 165 D HN 0.652 nan 8.370 nan 0.000 0.527 166 Q N 1.034 120.593 119.800 -0.402 0.000 2.313 166 Q HA -0.026 4.314 4.340 -0.000 0.000 0.266 166 Q C -0.634 175.172 176.000 -0.324 0.000 0.989 166 Q CA -0.321 55.077 55.803 -0.675 0.000 0.890 166 Q CB 0.693 29.240 28.738 -0.318 0.000 1.200 166 Q HN 0.250 nan 8.270 nan 0.000 0.396 167 D N 2.326 122.540 120.400 -0.311 0.000 2.346 167 D HA -0.026 4.614 4.640 -0.000 0.000 0.260 167 D C 0.816 177.057 176.300 -0.098 0.000 1.252 167 D CA 0.185 54.089 54.000 -0.160 0.000 0.895 167 D CB 0.928 41.645 40.800 -0.139 0.000 1.097 167 D HN 0.631 nan 8.370 nan 0.000 0.489 168 S N 3.709 119.371 115.700 -0.065 0.000 2.440 168 S HA -0.248 4.222 4.470 -0.000 0.000 0.240 168 S C 1.440 176.025 174.600 -0.026 0.000 1.014 168 S CA 1.002 59.182 58.200 -0.034 0.000 0.980 168 S CB -0.031 63.157 63.200 -0.021 0.000 0.775 168 S HN 0.530 nan 8.310 nan 0.000 0.499 169 K N 1.442 121.822 120.400 -0.034 0.000 2.063 169 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 169 K C 1.072 177.655 176.600 -0.028 0.000 1.039 169 K CA 1.195 57.466 56.287 -0.027 0.000 0.957 169 K CB -0.156 32.327 32.500 -0.027 0.000 0.764 169 K HN 0.523 nan 8.250 nan 0.000 0.447 170 D N 0.302 120.680 120.400 -0.036 0.000 2.615 170 D HA 0.023 4.663 4.640 -0.000 0.000 0.236 170 D C -0.796 175.486 176.300 -0.031 0.000 1.233 170 D CA -0.282 53.698 54.000 -0.033 0.000 0.829 170 D CB -0.028 40.754 40.800 -0.030 0.000 1.024 170 D HN -0.029 nan 8.370 nan 0.000 0.490 171 S N -0.394 115.290 115.700 -0.026 0.000 3.252 171 S HA -0.192 4.278 4.470 -0.000 0.000 0.349 171 S C 0.623 175.281 174.600 0.097 0.000 0.899 171 S CA 1.117 59.327 58.200 0.016 0.000 1.273 171 S CB -2.322 60.904 63.200 0.043 0.000 0.868 171 S HN 0.838 nan 8.310 nan 0.000 0.472 172 T N -2.566 111.979 114.554 -0.015 0.000 2.831 172 T HA 0.794 5.144 4.350 -0.000 0.000 0.287 172 T C -0.752 173.807 174.700 -0.235 0.000 1.070 172 T CA -0.906 61.252 62.100 0.097 0.000 1.010 172 T CB 1.163 70.059 68.868 0.047 0.000 1.264 172 T HN 0.115 nan 8.240 nan 0.000 0.532 173 Y N -0.753 119.297 120.300 -0.417 0.000 2.630 173 Y HA 0.830 5.380 4.550 -0.000 0.000 0.337 173 Y C 0.545 175.994 175.900 -0.750 0.000 1.051 173 Y CA -1.101 56.666 58.100 -0.556 0.000 1.121 173 Y CB 2.292 40.381 38.460 -0.619 0.000 1.299 173 Y HN 0.891 nan 8.280 nan 0.000 0.498 174 S N 1.062 116.667 115.700 -0.160 0.000 2.685 174 S HA 0.760 5.230 4.470 -0.000 0.000 0.282 174 S C -1.609 173.167 174.600 0.293 0.000 1.159 174 S CA -0.908 57.347 58.200 0.091 0.000 0.833 174 S CB 2.185 65.429 63.200 0.072 0.000 1.151 174 S HN 0.598 nan 8.310 nan 0.000 0.485 175 M N 2.585 122.349 119.600 0.273 0.000 2.331 175 M HA 0.281 4.761 4.480 -0.000 0.000 0.249 175 M C -1.398 174.870 176.300 -0.053 0.000 1.010 175 M CA -0.148 55.169 55.300 0.027 0.000 0.939 175 M CB 1.532 34.100 32.600 -0.052 0.000 2.126 175 M HN 0.684 nan 8.290 nan 0.000 0.472 176 S N 2.716 118.339 115.700 -0.128 0.000 2.554 176 S HA 0.708 5.178 4.470 -0.000 0.000 0.278 176 S C -0.727 173.717 174.600 -0.260 0.000 1.242 176 S CA -0.174 57.907 58.200 -0.198 0.000 1.051 176 S CB 1.462 64.579 63.200 -0.138 0.000 0.986 176 S HN 0.716 nan 8.310 nan 0.000 0.502 177 S N 2.878 118.456 115.700 -0.203 0.000 2.677 177 S HA 0.601 5.071 4.470 -0.000 0.000 0.283 177 S C -1.167 173.412 174.600 -0.035 0.000 1.159 177 S CA -0.541 57.611 58.200 -0.080 0.000 1.001 177 S CB 1.252 64.509 63.200 0.095 0.000 1.032 177 S HN 0.785 nan 8.310 nan 0.000 0.487 178 T N 4.803 119.264 114.554 -0.155 0.000 2.824 178 T HA 0.511 4.861 4.350 -0.000 0.000 0.282 178 T C -0.997 173.423 174.700 -0.467 0.000 0.993 178 T CA -0.437 61.511 62.100 -0.254 0.000 0.967 178 T CB 1.262 70.010 68.868 -0.200 0.000 0.960 178 T HN 0.546 nan 8.240 nan 0.000 0.441 179 L N 4.435 125.234 121.223 -0.707 0.000 2.262 179 L HA 0.515 4.855 4.340 -0.000 0.000 0.288 179 L C 0.308 176.942 176.870 -0.394 0.000 1.035 179 L CA -0.147 54.221 54.840 -0.786 0.000 0.820 179 L CB 0.877 42.182 42.059 -1.256 0.000 1.204 179 L HN 0.797 nan 8.230 nan 0.000 0.424 180 T N 3.865 118.257 114.554 -0.269 0.000 2.801 180 T HA 0.672 5.022 4.350 -0.000 0.000 0.306 180 T C -0.184 174.453 174.700 -0.104 0.000 1.020 180 T CA -0.586 61.416 62.100 -0.164 0.000 0.948 180 T CB 0.226 69.018 68.868 -0.126 0.000 0.962 180 T HN 0.401 nan 8.240 nan 0.000 0.465 181 L N 2.119 123.303 121.223 -0.066 0.000 2.271 181 L HA 0.644 4.984 4.340 -0.000 0.000 0.265 181 L C 0.899 177.783 176.870 0.024 0.000 1.013 181 L CA -1.293 53.554 54.840 0.012 0.000 0.820 181 L CB 1.771 43.887 42.059 0.095 0.000 1.352 181 L HN 0.543 nan 8.230 nan 0.000 0.443 182 T N -1.312 113.280 114.554 0.062 0.000 2.793 182 T HA 0.088 4.438 4.350 -0.000 0.000 0.299 182 T C 0.882 175.643 174.700 0.102 0.000 1.038 182 T CA -0.544 61.591 62.100 0.059 0.000 0.948 182 T CB 0.987 69.889 68.868 0.058 0.000 1.231 182 T HN 0.553 nan 8.240 nan 0.000 0.538 183 K N 0.052 120.509 120.400 0.094 0.000 2.099 183 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 183 K C 1.338 178.042 176.600 0.173 0.000 1.047 183 K CA 0.995 57.367 56.287 0.142 0.000 0.963 183 K CB -0.219 32.338 32.500 0.094 0.000 0.759 183 K HN 0.363 nan 8.250 nan 0.000 0.451 184 D N 1.067 121.534 120.400 0.111 0.000 2.182 184 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 184 D C 1.612 177.970 176.300 0.097 0.000 0.986 184 D CA 1.151 55.202 54.000 0.085 0.000 0.847 184 D CB 0.036 40.868 40.800 0.054 0.000 0.942 184 D HN 0.442 nan 8.370 nan 0.000 0.467 185 E N -1.266 119.016 120.200 0.137 0.000 2.299 185 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 185 E C 1.669 178.444 176.600 0.292 0.000 0.998 185 E CA 0.084 56.589 56.400 0.175 0.000 0.851 185 E CB 0.046 29.851 29.700 0.176 0.000 0.795 185 E HN 0.293 nan 8.360 nan 0.000 0.492 186 Y N 1.377 121.789 120.300 0.187 0.000 2.206 186 Y HA 0.057 4.606 4.550 -0.000 0.000 0.292 186 Y C 1.222 177.272 175.900 0.250 0.000 1.123 186 Y CA 1.291 59.550 58.100 0.265 0.000 1.142 186 Y CB 0.166 38.703 38.460 0.129 0.000 1.006 186 Y HN -0.085 nan 8.280 nan 0.000 0.518 187 E N 1.050 121.271 120.200 0.034 0.000 2.322 187 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 187 E C 0.194 176.754 176.600 -0.067 0.000 1.198 187 E CA 0.111 56.462 56.400 -0.081 0.000 1.132 187 E CB -0.156 29.566 29.700 0.037 0.000 1.213 187 E HN 0.421 nan 8.360 nan 0.000 0.450 188 R N 0.154 120.612 120.500 -0.070 0.000 2.599 188 R HA 0.193 4.532 4.340 -0.000 0.000 0.451 188 R C -0.519 175.551 176.300 -0.384 0.000 0.988 188 R CA -0.137 55.858 56.100 -0.176 0.000 1.085 188 R CB 0.529 30.738 30.300 -0.150 0.000 1.452 188 R HN 0.090 nan 8.270 nan 0.000 0.596 189 H N -2.126 116.881 119.070 -0.105 0.000 2.863 189 H HA 0.176 4.732 4.556 -0.000 0.000 0.274 189 H C -0.547 174.661 175.328 -0.200 0.000 1.457 189 H CA -0.631 55.316 56.048 -0.169 0.000 1.151 189 H CB 1.301 30.919 29.762 -0.240 0.000 1.844 189 H HN 0.007 nan 8.280 nan 0.000 0.562 190 N N -0.902 117.733 118.700 -0.110 0.000 2.575 190 N HA -0.027 4.713 4.740 -0.000 0.000 0.258 190 N C -0.219 175.131 175.510 -0.266 0.000 1.019 190 N CA 0.252 53.227 53.050 -0.125 0.000 0.909 190 N CB 0.956 39.398 38.487 -0.075 0.000 1.728 190 N HN 0.256 nan 8.380 nan 0.000 0.604 191 S N -0.103 115.363 115.700 -0.389 0.000 2.537 191 S HA 0.372 4.842 4.470 -0.000 0.000 0.275 191 S C -1.514 172.647 174.600 -0.732 0.000 1.272 191 S CA -0.292 57.647 58.200 -0.436 0.000 1.050 191 S CB 0.203 63.241 63.200 -0.271 0.000 0.961 191 S HN 0.252 nan 8.310 nan 0.000 0.496 192 Y N 2.189 122.225 120.300 -0.441 0.000 2.322 192 Y HA 0.341 4.891 4.550 -0.000 0.000 0.324 192 Y C 0.200 175.957 175.900 -0.238 0.000 1.027 192 Y CA -0.730 57.185 58.100 -0.309 0.000 1.179 192 Y CB 2.218 40.423 38.460 -0.424 0.000 1.136 192 Y HN 0.513 nan 8.280 nan 0.000 0.449 193 T N 2.887 117.427 114.554 -0.024 0.000 2.824 193 T HA 0.317 4.667 4.350 -0.000 0.000 0.282 193 T C -0.989 173.482 174.700 -0.382 0.000 0.993 193 T CA -0.458 61.558 62.100 -0.140 0.000 0.967 193 T CB 1.044 69.834 68.868 -0.131 0.000 0.960 193 T HN 0.717 nan 8.240 nan 0.000 0.441 194 c N 3.667 121.967 118.600 -0.499 0.000 2.341 194 c HA 0.684 5.254 4.570 -0.000 0.000 0.338 194 c C -0.038 173.788 174.090 -0.439 0.000 1.257 194 c CA -0.344 55.486 56.329 -0.831 0.000 1.883 194 c CB -0.088 41.995 42.510 -0.712 0.000 2.334 194 c HN 1.004 nan 8.230 nan 0.000 0.524 195 E N 2.717 122.671 120.200 -0.411 0.000 2.256 195 E HA 0.661 5.011 4.350 -0.000 0.000 0.268 195 E C -1.158 175.340 176.600 -0.170 0.000 0.877 195 E CA -0.347 55.920 56.400 -0.221 0.000 0.757 195 E CB 1.778 31.378 29.700 -0.166 0.000 1.183 195 E HN 0.896 nan 8.360 nan 0.000 0.418 196 A N 2.917 125.667 122.820 -0.117 0.000 2.304 196 A HA 0.501 4.820 4.320 -0.000 0.000 0.314 196 A C -0.652 176.903 177.584 -0.049 0.000 1.187 196 A CA -0.651 51.331 52.037 -0.092 0.000 0.810 196 A CB 1.201 20.140 19.000 -0.101 0.000 1.183 196 A HN 0.520 nan 8.150 nan 0.000 0.487 197 T N 2.420 116.955 114.554 -0.032 0.000 3.149 197 T HA 0.367 4.716 4.350 -0.000 0.000 0.373 197 T C -0.483 174.233 174.700 0.027 0.000 1.364 197 T CA -0.012 62.085 62.100 -0.005 0.000 1.110 197 T CB -0.380 68.482 68.868 -0.010 0.000 1.127 197 T HN 0.716 nan 8.240 nan 0.000 0.576 198 H N 1.919 120.943 119.070 -0.076 0.000 2.499 198 H HA 0.395 4.951 4.556 -0.000 0.000 0.340 198 H C 0.934 176.245 175.328 -0.029 0.000 1.148 198 H CA -1.214 54.788 56.048 -0.075 0.000 1.215 198 H CB 1.311 31.018 29.762 -0.091 0.000 1.529 198 H HN 0.438 nan 8.280 nan 0.000 0.510 199 K N 1.436 121.484 120.400 -0.586 0.000 2.914 199 K HA -0.029 4.290 4.320 -0.000 0.000 0.246 199 K C 0.092 176.562 176.600 -0.217 0.000 0.949 199 K CA 1.239 57.315 56.287 -0.352 0.000 1.136 199 K CB -0.307 31.988 32.500 -0.342 0.000 0.976 199 K HN 0.642 nan 8.250 nan 0.000 0.473 200 T N -4.455 110.052 114.554 -0.080 0.000 3.019 200 T HA 0.092 4.442 4.350 -0.000 0.000 0.247 200 T C 0.506 175.235 174.700 0.049 0.000 0.992 200 T CA -0.317 61.817 62.100 0.057 0.000 1.036 200 T CB 0.379 69.382 68.868 0.225 0.000 1.063 200 T HN 0.097 nan 8.240 nan 0.000 0.476 201 S N 0.669 116.398 115.700 0.048 0.000 2.707 201 S HA 0.429 4.898 4.470 -0.000 0.000 0.303 201 S C 0.949 175.557 174.600 0.014 0.000 1.132 201 S CA -0.483 57.736 58.200 0.032 0.000 1.046 201 S CB 1.265 64.489 63.200 0.040 0.000 1.004 201 S HN 0.305 nan 8.310 nan 0.000 0.483 202 T N 2.694 117.251 114.554 0.004 0.000 2.680 202 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 202 T C 0.978 175.676 174.700 -0.003 0.000 1.033 202 T CA 1.412 63.510 62.100 -0.003 0.000 1.152 202 T CB -0.167 68.700 68.868 -0.003 0.000 0.859 202 T HN 0.506 nan 8.240 nan 0.000 0.452 203 S N 2.224 117.925 115.700 0.001 0.000 2.528 203 S HA 0.281 4.751 4.470 -0.000 0.000 0.277 203 S C -2.370 172.228 174.600 -0.003 0.000 1.297 203 S CA -1.335 56.863 58.200 -0.003 0.000 1.052 203 S CB 0.772 63.971 63.200 -0.002 0.000 0.917 203 S HN 0.100 nan 8.310 nan 0.000 0.492 204 P HA 0.177 nan 4.420 nan 0.000 0.271 204 P C -0.733 176.554 177.300 -0.022 0.000 1.220 204 P CA -0.342 62.747 63.100 -0.019 0.000 0.768 204 P CB 0.313 31.994 31.700 -0.031 0.000 0.848 205 I N 3.804 124.361 120.570 -0.020 0.000 2.556 205 I HA 0.116 4.286 4.170 -0.000 0.000 0.284 205 I C 0.291 176.378 176.117 -0.049 0.000 1.114 205 I CA 0.546 61.832 61.300 -0.023 0.000 1.418 205 I CB 0.314 38.306 38.000 -0.013 0.000 1.394 205 I HN 0.070 nan 8.210 nan 0.000 0.552 206 V N 6.283 126.170 119.914 -0.046 0.000 3.049 206 V HA 0.666 4.786 4.120 -0.000 0.000 0.309 206 V C -0.408 175.656 176.094 -0.050 0.000 1.148 206 V CA -1.019 61.240 62.300 -0.067 0.000 0.990 206 V CB 2.548 34.331 31.823 -0.067 0.000 1.039 206 V HN 0.576 nan 8.190 nan 0.000 0.430 207 K N 1.616 121.982 120.400 -0.058 0.000 2.542 207 K HA 0.812 5.132 4.320 -0.000 0.000 0.259 207 K C -1.277 175.317 176.600 -0.009 0.000 0.932 207 K CA -0.517 55.754 56.287 -0.026 0.000 0.820 207 K CB 2.379 34.864 32.500 -0.024 0.000 1.345 207 K HN 0.794 nan 8.250 nan 0.000 0.432 208 S N 0.602 116.331 115.700 0.048 0.000 2.800 208 S HA 0.784 5.254 4.470 -0.000 0.000 0.293 208 S C -1.505 173.252 174.600 0.262 0.000 1.209 208 S CA -0.911 57.361 58.200 0.120 0.000 0.884 208 S CB 1.230 64.425 63.200 -0.008 0.000 1.244 208 S HN 0.643 nan 8.310 nan 0.000 0.540 209 F N -0.567 119.424 119.950 0.069 0.000 2.817 209 F HA 0.806 5.333 4.527 -0.000 0.000 0.317 209 F C -2.153 173.735 175.800 0.146 0.000 1.168 209 F CA -0.882 57.171 58.000 0.088 0.000 0.911 209 F CB 1.096 40.148 39.000 0.087 0.000 1.337 209 F HN 0.460 nan 8.300 nan 0.000 0.464 210 N N 0.960 119.777 118.700 0.195 0.000 2.549 210 N HA 0.349 5.089 4.740 -0.000 0.000 0.290 210 N C -1.143 174.522 175.510 0.259 0.000 1.122 210 N CA -1.038 52.068 53.050 0.094 0.000 0.885 210 N CB 1.863 40.363 38.487 0.022 0.000 1.455 210 N HN 0.821 nan 8.380 nan 0.000 0.521 211 R N 0.000 120.697 120.500 0.329 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.278 56.100 0.297 0.000 0.921 211 R CB 0.000 30.409 30.300 0.182 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535