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 3c5u_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLXX XXXXXXXXXV 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 0.000 176.630 176.600 0.051 0.000 1.382 4 E CA 0.000 56.420 56.400 0.033 0.000 0.976 4 E CB 0.000 29.721 29.700 0.035 0.000 0.812 5 R N 4.218 124.767 120.500 0.082 0.000 2.561 5 R HA 0.120 4.461 4.340 0.001 0.000 0.347 5 R C -1.597 174.779 176.300 0.128 0.000 0.916 5 R CA -0.649 55.536 56.100 0.141 0.000 1.063 5 R CB 0.084 30.482 30.300 0.163 0.000 0.916 5 R HN 0.221 nan 8.270 nan 0.000 0.410 6 P HA -0.053 nan 4.420 nan 0.000 0.272 6 P C -0.730 176.561 177.300 -0.015 0.000 1.239 6 P CA 0.005 63.050 63.100 -0.091 0.000 0.807 6 P CB 0.413 31.888 31.700 -0.374 0.000 0.951 7 T N 1.200 115.691 114.554 -0.104 0.000 2.753 7 T HA 0.417 4.768 4.350 0.001 0.000 0.297 7 T C -0.120 174.567 174.700 -0.021 0.000 0.981 7 T CA -0.032 62.087 62.100 0.032 0.000 0.956 7 T CB -0.514 68.367 68.868 0.022 0.000 0.936 7 T HN 0.082 nan 8.240 nan 0.000 0.463 8 F N 2.909 122.886 119.950 0.046 0.000 2.370 8 F HA 0.527 5.054 4.527 0.001 0.000 0.319 8 F C 0.203 176.097 175.800 0.158 0.000 1.129 8 F CA -1.096 56.936 58.000 0.054 0.000 1.109 8 F CB 0.671 39.678 39.000 0.011 0.000 1.262 8 F HN 0.542 nan 8.300 nan 0.000 0.534 9 Y N -0.278 120.135 120.300 0.187 0.000 2.361 9 Y HA 0.620 5.170 4.550 0.001 0.000 0.328 9 Y C -0.815 175.180 175.900 0.157 0.000 1.044 9 Y CA -1.582 56.597 58.100 0.132 0.000 1.085 9 Y CB 0.904 39.406 38.460 0.071 0.000 1.194 9 Y HN 0.491 nan 8.280 nan 0.000 0.438 10 R N 3.871 124.483 120.500 0.188 0.000 2.560 10 R HA 0.472 4.813 4.340 0.001 0.000 0.270 10 R C -0.849 175.546 176.300 0.158 0.000 1.074 10 R CA -0.682 55.493 56.100 0.125 0.000 1.140 10 R CB 1.348 31.725 30.300 0.130 0.000 1.073 10 R HN 0.962 nan 8.270 nan 0.000 0.527 11 Q N 0.827 120.713 119.800 0.144 0.000 2.736 11 Q HA 0.077 4.418 4.340 0.001 0.000 0.273 11 Q C -1.856 174.240 176.000 0.159 0.000 0.948 11 Q CA -0.687 55.206 55.803 0.149 0.000 0.854 11 Q CB 1.651 30.485 28.738 0.160 0.000 1.569 11 Q HN 0.676 nan 8.270 nan 0.000 0.405 12 E N 2.574 122.846 120.200 0.121 0.000 2.313 12 E HA 0.592 4.943 4.350 0.001 0.000 0.272 12 E C -1.407 175.229 176.600 0.060 0.000 1.038 12 E CA -0.312 56.162 56.400 0.124 0.000 0.863 12 E CB 1.051 30.806 29.700 0.091 0.000 1.060 12 E HN 0.541 nan 8.360 nan 0.000 0.402 13 L N 4.561 125.836 121.223 0.086 0.000 2.673 13 L HA 0.293 4.634 4.340 0.001 0.000 0.255 13 L C -1.215 175.701 176.870 0.076 0.000 1.015 13 L CA -0.637 54.163 54.840 -0.066 0.000 0.930 13 L CB 1.020 42.754 42.059 -0.542 0.000 1.185 13 L HN 0.697 nan 8.230 nan 0.000 0.457 14 N N 2.374 121.110 118.700 0.060 0.000 2.858 14 N HA -0.150 4.591 4.740 0.001 0.000 0.247 14 N C 0.162 175.734 175.510 0.104 0.000 1.092 14 N CA 0.477 53.577 53.050 0.082 0.000 0.675 14 N CB -0.586 37.964 38.487 0.104 0.000 0.959 14 N HN 0.638 nan 8.380 nan 0.000 0.558 15 K N -1.355 119.097 120.400 0.087 0.000 3.069 15 K HA -0.206 4.115 4.320 0.001 0.000 0.267 15 K C -0.651 176.011 176.600 0.104 0.000 1.082 15 K CA 1.622 57.956 56.287 0.079 0.000 0.782 15 K CB -1.636 30.897 32.500 0.055 0.000 1.230 15 K HN 0.776 nan 8.250 nan 0.000 0.488 16 T N -0.339 114.314 114.554 0.165 0.000 3.105 16 T HA 0.514 4.865 4.350 0.001 0.000 0.321 16 T C -0.261 174.627 174.700 0.313 0.000 1.135 16 T CA -0.706 61.515 62.100 0.202 0.000 1.053 16 T CB 0.710 69.689 68.868 0.186 0.000 1.133 16 T HN 0.169 nan 8.240 nan 0.000 0.463 17 I N 4.911 125.610 120.570 0.216 0.000 2.406 17 I HA 0.216 4.387 4.170 0.001 0.000 0.293 17 I C -0.369 175.936 176.117 0.313 0.000 1.101 17 I CA -0.294 61.150 61.300 0.239 0.000 1.334 17 I CB 0.270 38.356 38.000 0.144 0.000 1.421 17 I HN 0.580 nan 8.210 nan 0.000 0.513 18 W N 5.837 127.199 121.300 0.103 0.000 2.322 18 W HA 0.237 4.898 4.660 0.001 0.000 0.307 18 W C 0.812 177.334 176.519 0.006 0.000 1.220 18 W CA -0.483 56.948 57.345 0.142 0.000 1.210 18 W CB 0.501 30.021 29.460 0.101 0.000 1.223 18 W HN 0.416 nan 8.180 nan 0.000 0.511 19 E N 3.405 123.691 120.200 0.144 0.000 3.351 19 E HA 0.201 4.552 4.350 0.001 0.000 0.220 19 E C -0.059 176.578 176.600 0.063 0.000 1.150 19 E CA -0.321 56.117 56.400 0.063 0.000 1.359 19 E CB 0.275 30.034 29.700 0.098 0.000 1.365 19 E HN 0.360 nan 8.360 nan 0.000 0.434 20 V N -0.059 119.780 119.914 -0.124 0.000 3.376 20 V HA 0.431 4.552 4.120 0.001 0.000 0.303 20 V C -2.468 173.456 176.094 -0.285 0.000 1.100 20 V CA -1.495 60.709 62.300 -0.159 0.000 1.126 20 V CB 0.849 32.631 31.823 -0.069 0.000 1.085 20 V HN 0.222 nan 8.190 nan 0.000 0.480 21 P HA 0.322 nan 4.420 nan 0.000 0.279 21 P C 0.371 177.584 177.300 -0.145 0.000 1.252 21 P CA -0.221 62.420 63.100 -0.766 0.000 0.811 21 P CB 0.651 31.724 31.700 -1.046 0.000 1.035 22 E N 1.283 121.469 120.200 -0.023 0.000 2.171 22 E HA -0.275 4.075 4.350 0.001 0.000 0.197 22 E C 1.848 178.416 176.600 -0.052 0.000 0.997 22 E CA 1.040 57.491 56.400 0.085 0.000 0.810 22 E CB -0.116 29.556 29.700 -0.048 0.000 0.738 22 E HN 0.328 nan 8.360 nan 0.000 0.467 23 R N 0.032 120.381 120.500 -0.250 0.000 2.200 23 R HA -0.146 4.194 4.340 0.001 0.000 0.234 23 R C -0.197 175.845 176.300 -0.430 0.000 1.127 23 R CA 0.851 56.715 56.100 -0.393 0.000 0.989 23 R CB -0.163 29.774 30.300 -0.606 0.000 0.869 23 R HN 0.084 nan 8.270 nan 0.000 0.459 24 Y N 1.873 122.183 120.300 0.017 0.000 2.367 24 Y HA 0.336 4.887 4.550 0.001 0.000 0.342 24 Y C 0.034 176.071 175.900 0.229 0.000 0.979 24 Y CA -0.671 57.482 58.100 0.088 0.000 1.161 24 Y CB 1.214 39.706 38.460 0.054 0.000 1.155 24 Y HN 0.015 nan 8.280 nan 0.000 0.503 25 Q N 1.732 121.730 119.800 0.331 0.000 2.399 25 Q HA 0.352 4.693 4.340 0.001 0.000 0.276 25 Q C -0.404 175.743 176.000 0.245 0.000 1.098 25 Q CA -0.976 54.989 55.803 0.270 0.000 0.827 25 Q CB 1.885 30.722 28.738 0.165 0.000 1.386 25 Q HN 0.691 nan 8.270 nan 0.000 0.443 26 N N 0.280 119.077 118.700 0.161 0.000 2.746 26 N HA -0.177 4.564 4.740 0.001 0.000 0.250 26 N C -1.229 174.333 175.510 0.086 0.000 1.055 26 N CA 0.316 53.425 53.050 0.099 0.000 0.699 26 N CB -1.340 37.189 38.487 0.071 0.000 0.919 26 N HN 0.371 nan 8.380 nan 0.000 0.548 27 L N 0.431 121.695 121.223 0.068 0.000 2.360 27 L HA 0.387 4.728 4.340 0.001 0.000 0.276 27 L C 0.787 177.594 176.870 -0.106 0.000 1.121 27 L CA 0.372 55.186 54.840 -0.044 0.000 0.845 27 L CB 1.186 43.162 42.059 -0.138 0.000 1.143 27 L HN 0.371 nan 8.230 nan 0.000 0.452 28 S N 5.250 120.883 115.700 -0.112 0.000 2.548 28 S HA 0.745 5.215 4.470 0.001 0.000 0.276 28 S C -2.827 171.707 174.600 -0.110 0.000 1.129 28 S CA -1.386 56.753 58.200 -0.102 0.000 0.931 28 S CB 2.020 65.195 63.200 -0.041 0.000 1.068 28 S HN 0.228 nan 8.310 nan 0.000 0.480 29 P HA 0.314 nan 4.420 nan 0.000 0.270 29 P C -0.599 176.699 177.300 -0.003 0.000 1.227 29 P CA -0.277 62.787 63.100 -0.060 0.000 0.788 29 P CB 0.607 32.285 31.700 -0.037 0.000 0.926 30 V N -1.753 118.187 119.914 0.044 0.000 3.226 30 V HA 0.754 4.875 4.120 0.001 0.000 0.304 30 V C 0.551 176.753 176.094 0.181 0.000 1.336 30 V CA -0.061 62.287 62.300 0.080 0.000 1.066 30 V CB 1.067 32.911 31.823 0.036 0.000 1.087 30 V HN 0.768 nan 8.190 nan 0.000 0.451 31 G N 2.484 111.443 108.800 0.264 0.000 2.269 31 G HA2 -0.211 3.749 3.960 0.001 0.000 0.277 31 G HA3 -0.211 3.749 3.960 0.001 0.000 0.277 31 G C 1.269 176.248 174.900 0.132 0.000 1.008 31 G CA 2.122 47.469 45.100 0.411 0.000 0.774 31 G HN 2.732 nan 8.290 nan 0.000 0.511 32 S N -3.822 111.934 115.700 0.093 0.000 2.852 32 S HA -0.101 4.370 4.470 0.001 0.000 0.286 32 S C 2.458 177.073 174.600 0.026 0.000 1.324 32 S CA 2.461 60.687 58.200 0.043 0.000 1.274 32 S CB -1.253 61.961 63.200 0.022 0.000 1.561 32 S HN 2.815 nan 8.310 nan 0.000 0.735 33 G N -0.405 108.413 108.800 0.030 0.000 3.033 33 G HA2 0.369 4.330 3.960 0.001 0.000 0.208 33 G HA3 0.369 4.330 3.960 0.001 0.000 0.208 33 G C 1.025 175.901 174.900 -0.040 0.000 1.006 33 G CA 1.041 46.148 45.100 0.012 0.000 0.808 33 G HN 1.602 nan 8.290 nan 0.000 0.499 34 A N 0.873 123.599 122.820 -0.157 0.000 2.106 34 A HA 0.194 4.515 4.320 0.001 0.000 0.207 34 A C 1.155 178.576 177.584 -0.273 0.000 1.226 34 A CA 1.704 53.526 52.037 -0.358 0.000 0.783 34 A CB -1.424 17.107 19.000 -0.782 0.000 0.826 34 A HN 1.151 nan 8.150 nan 0.000 0.507 35 Y N 1.002 121.310 120.300 0.012 0.000 2.802 35 Y HA 0.362 4.912 4.550 0.001 0.000 0.351 35 Y C 1.725 177.637 175.900 0.019 0.000 1.237 35 Y CA -0.781 57.329 58.100 0.016 0.000 1.599 35 Y CB -1.611 36.863 38.460 0.023 0.000 1.214 35 Y HN 0.716 nan 8.280 nan 0.000 0.520 36 G N 1.958 110.826 108.800 0.114 0.000 3.107 36 G HA2 -0.359 3.602 3.960 0.001 0.000 0.960 36 G HA3 -0.359 3.602 3.960 0.001 0.000 0.960 36 G C 0.448 175.414 174.900 0.110 0.000 1.029 36 G CA 0.656 45.799 45.100 0.072 0.000 0.787 36 G HN 0.610 nan 8.290 nan 0.000 1.039 37 S N 0.211 115.974 115.700 0.104 0.000 3.681 37 S HA 0.471 4.942 4.470 0.001 0.000 0.203 37 S C 0.092 174.876 174.600 0.307 0.000 1.408 37 S CA -0.545 57.772 58.200 0.194 0.000 0.942 37 S CB -0.259 63.031 63.200 0.150 0.000 1.437 37 S HN 0.575 nan 8.310 nan 0.000 0.482 38 V N 1.618 121.686 119.914 0.257 0.000 2.612 38 V HA 0.529 4.650 4.120 0.001 0.000 0.301 38 V C 0.225 176.420 176.094 0.168 0.000 1.046 38 V CA -0.859 61.586 62.300 0.241 0.000 0.946 38 V CB 1.507 33.414 31.823 0.140 0.000 1.003 38 V HN 0.566 nan 8.190 nan 0.000 0.459 39 C N 3.185 122.564 119.300 0.131 0.000 2.482 39 C HA 0.792 5.253 4.460 0.001 0.000 0.317 39 C C 0.535 175.511 174.990 -0.023 0.000 1.197 39 C CA -0.706 58.263 59.018 -0.080 0.000 1.432 39 C CB 1.029 28.479 27.740 -0.483 0.000 2.062 39 C HN 1.066 nan 8.230 nan 0.000 0.471 40 A N 2.923 125.724 122.820 -0.032 0.000 2.320 40 A HA 0.816 5.137 4.320 0.001 0.000 0.287 40 A C 0.086 177.689 177.584 0.032 0.000 1.181 40 A CA 0.219 52.259 52.037 0.005 0.000 0.831 40 A CB 0.386 19.391 19.000 0.009 0.000 1.102 40 A HN 1.420 nan 8.150 nan 0.000 0.513 41 A N 1.741 124.609 122.820 0.080 0.000 2.524 41 A HA 0.810 5.131 4.320 0.001 0.000 0.286 41 A C -1.243 176.476 177.584 0.226 0.000 1.203 41 A CA -0.495 51.635 52.037 0.156 0.000 0.736 41 A CB 0.889 20.001 19.000 0.187 0.000 1.322 41 A HN 1.339 nan 8.150 nan 0.000 0.424 42 F N 0.728 120.747 119.950 0.115 0.000 2.458 42 F HA 0.549 5.077 4.527 0.001 0.000 0.336 42 F C -0.503 175.366 175.800 0.116 0.000 1.114 42 F CA -0.629 57.424 58.000 0.089 0.000 0.987 42 F CB 1.551 40.579 39.000 0.046 0.000 1.130 42 F HN 0.530 nan 8.300 nan 0.000 0.458 43 D N 3.822 123.886 120.400 -0.559 0.000 2.479 43 D HA 0.106 4.747 4.640 0.001 0.000 0.218 43 D C 1.299 177.208 176.300 -0.652 0.000 1.131 43 D CA 0.191 53.941 54.000 -0.417 0.000 0.916 43 D CB 0.954 41.627 40.800 -0.211 0.000 1.022 43 D HN 0.672 nan 8.370 nan 0.000 0.515 44 T N 1.333 115.687 114.554 -0.333 0.000 2.778 44 T HA -0.287 4.064 4.350 0.001 0.000 0.269 44 T C 1.739 176.344 174.700 -0.158 0.000 1.050 44 T CA 1.361 63.403 62.100 -0.096 0.000 1.137 44 T CB -0.138 68.758 68.868 0.047 0.000 0.860 44 T HN 0.361 nan 8.240 nan 0.000 0.468 45 K N 1.176 121.442 120.400 -0.223 0.000 2.211 45 K HA -0.060 4.261 4.320 0.001 0.000 0.203 45 K C 2.159 178.672 176.600 -0.145 0.000 1.050 45 K CA 1.652 57.836 56.287 -0.173 0.000 0.945 45 K CB -0.131 32.251 32.500 -0.197 0.000 0.732 45 K HN 0.643 nan 8.250 nan 0.000 0.451 46 T N -5.160 109.277 114.554 -0.195 0.000 3.004 46 T HA 0.240 4.591 4.350 0.001 0.000 0.266 46 T C 1.198 175.786 174.700 -0.186 0.000 0.986 46 T CA 0.362 62.371 62.100 -0.151 0.000 0.902 46 T CB 0.692 69.490 68.868 -0.117 0.000 1.118 46 T HN 0.270 nan 8.240 nan 0.000 0.522 47 G N 1.706 110.291 108.800 -0.358 0.000 2.166 47 G HA2 -0.214 3.747 3.960 0.001 0.000 0.260 47 G HA3 -0.214 3.747 3.960 0.001 0.000 0.260 47 G C -0.035 174.635 174.900 -0.383 0.000 0.986 47 G CA 0.483 45.344 45.100 -0.398 0.000 0.683 47 G HN 0.647 nan 8.290 nan 0.000 0.527 48 L N 0.333 121.333 121.223 -0.371 0.000 2.375 48 L HA 0.450 4.791 4.340 0.001 0.000 0.271 48 L C 1.079 177.827 176.870 -0.204 0.000 1.107 48 L CA -0.932 53.798 54.840 -0.183 0.000 0.806 48 L CB 0.854 42.844 42.059 -0.114 0.000 1.146 48 L HN 0.056 nan 8.230 nan 0.000 0.447 49 R N 2.260 122.748 120.500 -0.019 0.000 2.267 49 R HA 0.332 4.673 4.340 0.001 0.000 0.319 49 R C -0.572 175.739 176.300 0.017 0.000 1.067 49 R CA -0.207 55.925 56.100 0.054 0.000 0.936 49 R CB 1.175 31.540 30.300 0.108 0.000 1.006 49 R HN 0.478 nan 8.270 nan 0.000 0.452 50 V N -0.664 119.264 119.914 0.023 0.000 2.960 50 V HA 0.878 4.999 4.120 0.001 0.000 0.315 50 V C -0.399 175.702 176.094 0.012 0.000 1.087 50 V CA -1.191 61.109 62.300 -0.001 0.000 0.982 50 V CB 2.063 33.884 31.823 -0.002 0.000 1.039 50 V HN 0.734 nan 8.190 nan 0.000 0.437 51 A N 2.479 125.292 122.820 -0.012 0.000 2.287 51 A HA 0.807 5.128 4.320 0.001 0.000 0.317 51 A C -0.633 176.951 177.584 -0.001 0.000 1.220 51 A CA -0.582 51.449 52.037 -0.010 0.000 0.835 51 A CB 1.078 20.053 19.000 -0.041 0.000 1.180 51 A HN 1.314 nan 8.150 nan 0.000 0.500 52 V N 3.528 123.477 119.914 0.058 0.000 2.378 52 V HA 0.416 4.537 4.120 0.001 0.000 0.288 52 V C 0.085 176.349 176.094 0.284 0.000 1.016 52 V CA -0.569 61.806 62.300 0.125 0.000 0.840 52 V CB 1.255 33.195 31.823 0.196 0.000 0.994 52 V HN 0.932 nan 8.190 nan 0.000 0.431 53 K N 4.817 125.292 120.400 0.124 0.000 2.206 53 K HA 0.548 4.869 4.320 0.001 0.000 0.264 53 K C -0.572 175.927 176.600 -0.168 0.000 0.967 53 K CA -0.717 55.621 56.287 0.085 0.000 0.844 53 K CB 1.672 34.182 32.500 0.017 0.000 1.099 53 K HN 0.564 nan 8.250 nan 0.000 0.441 54 K N 5.952 126.134 120.400 -0.363 0.000 2.240 54 K HA 0.229 4.550 4.320 0.001 0.000 0.271 54 K C -0.557 175.695 176.600 -0.581 0.000 1.018 54 K CA -0.630 55.133 56.287 -0.874 0.000 0.874 54 K CB 0.755 32.380 32.500 -1.458 0.000 1.098 54 K HN 0.687 nan 8.250 nan 0.000 0.458 55 L N 3.371 124.233 121.223 -0.601 0.000 2.418 55 L HA 0.025 4.366 4.340 0.001 0.000 0.274 55 L C 0.610 177.223 176.870 -0.428 0.000 1.135 55 L CA 0.045 54.625 54.840 -0.434 0.000 0.870 55 L CB 1.069 42.879 42.059 -0.416 0.000 1.154 55 L HN 0.651 nan 8.230 nan 0.000 0.462 56 S N 5.916 121.441 115.700 -0.293 0.000 2.455 56 S HA 0.154 4.624 4.470 0.001 0.000 0.278 56 S C 0.690 175.172 174.600 -0.197 0.000 1.216 56 S CA -0.593 57.475 58.200 -0.220 0.000 1.055 56 S CB 0.004 63.130 63.200 -0.123 0.000 0.939 56 S HN 0.697 nan 8.310 nan 0.000 0.494 57 R N 2.920 123.286 120.500 -0.224 0.000 3.109 57 R HA -0.134 4.206 4.340 0.001 0.000 0.241 57 R C -1.915 174.235 176.300 -0.249 0.000 0.882 57 R CA 0.547 56.519 56.100 -0.213 0.000 0.604 57 R CB -2.136 28.074 30.300 -0.150 0.000 1.040 57 R HN 0.549 nan 8.270 nan 0.000 0.480 58 P HA -0.203 nan 4.420 nan 0.000 0.216 58 P C 0.599 177.526 177.300 -0.622 0.000 1.157 58 P CA 1.623 64.275 63.100 -0.747 0.000 0.880 58 P CB -0.069 30.771 31.700 -1.434 0.000 0.791 59 F N -0.660 119.227 119.950 -0.105 0.000 2.684 59 F HA 0.256 4.784 4.527 0.001 0.000 0.298 59 F C 1.411 177.169 175.800 -0.070 0.000 1.120 59 F CA -0.312 57.645 58.000 -0.072 0.000 1.332 59 F CB -0.736 38.198 39.000 -0.110 0.000 0.986 59 F HN -0.158 nan 8.300 nan 0.000 0.524 60 Q N 1.305 121.089 119.800 -0.028 0.000 2.247 60 Q HA 0.228 4.569 4.340 0.001 0.000 0.234 60 Q C 0.241 176.158 176.000 -0.137 0.000 0.899 60 Q CA 0.056 55.796 55.803 -0.105 0.000 0.951 60 Q CB -0.310 28.306 28.738 -0.204 0.000 1.057 60 Q HN 0.424 nan 8.270 nan 0.000 0.444 61 S N -2.080 113.608 115.700 -0.020 0.000 2.769 61 S HA 0.141 4.612 4.470 0.001 0.000 0.283 61 S C 0.232 174.901 174.600 0.115 0.000 0.936 61 S CA -0.788 57.419 58.200 0.012 0.000 0.893 61 S CB -0.234 62.924 63.200 -0.070 0.000 1.125 61 S HN 0.071 nan 8.310 nan 0.000 0.464 62 I N 1.944 122.590 120.570 0.126 0.000 2.226 62 I HA -0.120 4.051 4.170 0.001 0.000 0.245 62 I C 2.359 178.533 176.117 0.095 0.000 1.100 62 I CA 1.389 62.793 61.300 0.173 0.000 1.374 62 I CB -0.412 37.708 38.000 0.200 0.000 1.057 62 I HN 0.665 nan 8.210 nan 0.000 0.413 63 I N 0.159 120.792 120.570 0.105 0.000 2.315 63 I HA -0.361 3.810 4.170 0.001 0.000 0.251 63 I C 2.478 178.610 176.117 0.026 0.000 1.125 63 I CA 1.605 62.944 61.300 0.066 0.000 1.392 63 I CB -0.571 37.498 38.000 0.115 0.000 1.065 63 I HN 0.386 nan 8.210 nan 0.000 0.424 64 H N -0.245 118.791 119.070 -0.058 0.000 2.384 64 H HA 0.056 4.613 4.556 0.001 0.000 0.300 64 H C 2.365 177.651 175.328 -0.070 0.000 1.057 64 H CA 0.967 56.968 56.048 -0.079 0.000 1.370 64 H CB 0.250 29.963 29.762 -0.082 0.000 1.417 64 H HN 0.314 nan 8.280 nan 0.000 0.527 65 A N 1.809 124.713 122.820 0.141 0.000 1.858 65 A HA -0.228 4.093 4.320 0.001 0.000 0.216 65 A C 2.296 179.833 177.584 -0.078 0.000 1.190 65 A CA 2.007 54.181 52.037 0.230 0.000 0.617 65 A CB -0.435 18.782 19.000 0.362 0.000 0.827 65 A HN 0.308 nan 8.150 nan 0.000 0.443 66 K N -0.263 119.816 120.400 -0.535 0.000 2.063 66 K HA -0.193 4.128 4.320 0.001 0.000 0.208 66 K C 2.242 178.622 176.600 -0.367 0.000 1.048 66 K CA 1.785 57.482 56.287 -0.983 0.000 0.928 66 K CB -0.230 31.615 32.500 -1.092 0.000 0.713 66 K HN 0.392 nan 8.250 nan 0.000 0.442 67 R N -0.220 120.137 120.500 -0.237 0.000 2.091 67 R HA -0.109 4.232 4.340 0.001 0.000 0.238 67 R C 1.885 178.100 176.300 -0.141 0.000 1.136 67 R CA 2.196 58.192 56.100 -0.174 0.000 0.959 67 R CB -0.514 29.644 30.300 -0.237 0.000 0.856 67 R HN 0.231 nan 8.270 nan 0.000 0.437 68 T N -0.032 114.457 114.554 -0.109 0.000 2.737 68 T HA -0.175 4.176 4.350 0.001 0.000 0.265 68 T C 1.240 175.944 174.700 0.006 0.000 1.038 68 T CA 1.470 63.529 62.100 -0.069 0.000 1.144 68 T CB -0.470 68.354 68.868 -0.073 0.000 0.866 68 T HN 0.338 nan 8.240 nan 0.000 0.434 69 Y N 2.492 122.738 120.300 -0.090 0.000 2.070 69 Y HA -0.198 4.353 4.550 0.001 0.000 0.280 69 Y C 2.669 178.409 175.900 -0.267 0.000 1.148 69 Y CA 1.810 59.824 58.100 -0.143 0.000 1.125 69 Y CB -0.489 37.839 38.460 -0.221 0.000 0.975 69 Y HN -0.013 nan 8.280 nan 0.000 0.492 70 R N 0.437 120.751 120.500 -0.311 0.000 2.119 70 R HA -0.293 4.047 4.340 0.001 0.000 0.246 70 R C 2.306 178.503 176.300 -0.171 0.000 1.146 70 R CA 2.281 58.254 56.100 -0.212 0.000 0.962 70 R CB -0.508 29.876 30.300 0.141 0.000 0.863 70 R HN 0.639 nan 8.270 nan 0.000 0.442 71 E N -0.019 120.087 120.200 -0.158 0.000 2.028 71 E HA -0.195 4.156 4.350 0.001 0.000 0.191 71 E C 2.000 178.508 176.600 -0.153 0.000 0.988 71 E CA 1.042 57.354 56.400 -0.148 0.000 0.799 71 E CB -0.129 29.491 29.700 -0.133 0.000 0.755 71 E HN 0.284 nan 8.360 nan 0.000 0.447 72 L N 1.139 122.266 121.223 -0.161 0.000 2.187 72 L HA -0.144 4.197 4.340 0.001 0.000 0.213 72 L C 2.146 178.914 176.870 -0.169 0.000 1.100 72 L CA 1.460 56.215 54.840 -0.143 0.000 0.765 72 L CB -0.246 41.761 42.059 -0.087 0.000 0.904 72 L HN 0.047 nan 8.230 nan 0.000 0.437 73 R N -0.952 119.378 120.500 -0.284 0.000 2.062 73 R HA -0.032 4.309 4.340 0.001 0.000 0.229 73 R C 2.179 178.463 176.300 -0.027 0.000 1.128 73 R CA 1.139 57.110 56.100 -0.215 0.000 0.960 73 R CB -1.008 29.013 30.300 -0.465 0.000 0.855 73 R HN 0.369 nan 8.270 nan 0.000 0.432 74 L N 0.888 122.082 121.223 -0.049 0.000 1.961 74 L HA -0.175 4.165 4.340 0.001 0.000 0.210 74 L C 2.355 179.163 176.870 -0.103 0.000 1.072 74 L CA 1.593 56.337 54.840 -0.161 0.000 0.749 74 L CB -0.620 41.280 42.059 -0.265 0.000 0.889 74 L HN 0.185 nan 8.230 nan 0.000 0.432 75 L N -0.224 120.959 121.223 -0.066 0.000 2.051 75 L HA -0.310 4.031 4.340 0.001 0.000 0.214 75 L C 2.495 179.399 176.870 0.056 0.000 1.076 75 L CA 1.738 56.589 54.840 0.019 0.000 0.758 75 L CB -0.917 41.134 42.059 -0.014 0.000 0.890 75 L HN 0.373 nan 8.230 nan 0.000 0.433 76 K N -1.197 119.229 120.400 0.044 0.000 2.360 76 K HA -0.206 4.115 4.320 0.001 0.000 0.201 76 K C 1.936 178.632 176.600 0.160 0.000 1.046 76 K CA 0.989 57.354 56.287 0.130 0.000 0.945 76 K CB -0.082 32.497 32.500 0.132 0.000 0.750 76 K HN 0.319 nan 8.250 nan 0.000 0.464 77 H N -0.453 118.599 119.070 -0.030 0.000 2.486 77 H HA 0.157 4.713 4.556 0.001 0.000 0.287 77 H C 0.007 175.368 175.328 0.054 0.000 1.010 77 H CA 0.263 56.269 56.048 -0.070 0.000 1.324 77 H CB 0.353 29.864 29.762 -0.418 0.000 1.446 77 H HN -0.111 nan 8.280 nan 0.000 0.537 78 M N 2.196 121.889 119.600 0.154 0.000 2.760 78 M HA 0.058 4.539 4.480 0.001 0.000 0.314 78 M C -0.598 175.789 176.300 0.146 0.000 1.582 78 M CA 0.595 56.043 55.300 0.248 0.000 1.484 78 M CB -0.625 32.188 32.600 0.355 0.000 1.621 78 M HN 0.059 nan 8.290 nan 0.000 0.470 79 K N 2.368 122.831 120.400 0.105 0.000 2.499 79 K HA 0.299 4.620 4.320 0.001 0.000 0.215 79 K C -0.738 175.739 176.600 -0.204 0.000 1.041 79 K CA -0.367 55.913 56.287 -0.010 0.000 1.031 79 K CB 0.964 33.464 32.500 -0.001 0.000 1.479 79 K HN 0.491 nan 8.250 nan 0.000 0.518 80 H N 0.919 119.739 119.070 -0.416 0.000 3.046 80 H HA 0.094 4.651 4.556 0.001 0.000 0.363 80 H C 0.179 175.290 175.328 -0.362 0.000 1.203 80 H CA -0.337 55.338 56.048 -0.622 0.000 1.169 80 H CB 1.475 30.414 29.762 -1.371 0.000 1.851 80 H HN 0.397 nan 8.280 nan 0.000 0.546 81 E N 2.268 122.119 120.200 -0.581 0.000 2.114 81 E HA -0.235 4.116 4.350 0.001 0.000 0.199 81 E C 0.035 176.567 176.600 -0.114 0.000 1.008 81 E CA 1.772 57.980 56.400 -0.320 0.000 0.810 81 E CB 0.023 29.494 29.700 -0.382 0.000 0.739 81 E HN 0.485 nan 8.360 nan 0.000 0.456 82 N N 0.172 118.951 118.700 0.131 0.000 2.451 82 N HA 0.123 4.864 4.740 0.001 0.000 0.264 82 N C -1.421 174.017 175.510 -0.121 0.000 1.167 82 N CA -0.126 52.903 53.050 -0.035 0.000 0.898 82 N CB 1.160 39.594 38.487 -0.089 0.000 1.176 82 N HN -0.140 nan 8.380 nan 0.000 0.507 83 V N 0.335 120.188 119.914 -0.101 0.000 2.777 83 V HA 0.289 4.410 4.120 0.001 0.000 0.306 83 V C -0.121 175.926 176.094 -0.079 0.000 1.112 83 V CA -1.042 61.159 62.300 -0.166 0.000 0.917 83 V CB 1.776 33.512 31.823 -0.146 0.000 1.018 83 V HN -0.011 nan 8.190 nan 0.000 0.426 84 I N 3.937 124.459 120.570 -0.080 0.000 2.828 84 I HA 0.398 4.569 4.170 0.001 0.000 0.292 84 I C 1.102 177.275 176.117 0.094 0.000 1.206 84 I CA 1.577 62.890 61.300 0.021 0.000 1.420 84 I CB 0.290 38.312 38.000 0.037 0.000 1.368 84 I HN 0.860 nan 8.210 nan 0.000 0.556 85 G N 6.430 115.289 108.800 0.098 0.000 2.537 85 G HA2 0.657 4.618 3.960 0.001 0.000 0.308 85 G HA3 0.657 4.618 3.960 0.001 0.000 0.308 85 G C -0.979 173.988 174.900 0.112 0.000 1.237 85 G CA -0.905 44.265 45.100 0.117 0.000 0.968 85 G HN 0.428 nan 8.290 nan 0.000 0.481 86 L N 0.826 122.113 121.223 0.107 0.000 2.367 86 L HA 0.268 4.609 4.340 0.001 0.000 0.275 86 L C 1.112 178.094 176.870 0.186 0.000 1.129 86 L CA -0.358 54.505 54.840 0.039 0.000 0.839 86 L CB 1.304 43.267 42.059 -0.159 0.000 1.133 86 L HN 0.463 nan 8.230 nan 0.000 0.453 87 L N 1.539 122.838 121.223 0.127 0.000 2.316 87 L HA 0.240 4.581 4.340 0.001 0.000 0.207 87 L C 0.081 177.162 176.870 0.353 0.000 1.070 87 L CA 0.601 55.565 54.840 0.207 0.000 0.820 87 L CB 0.335 42.418 42.059 0.041 0.000 0.992 87 L HN 0.641 nan 8.230 nan 0.000 0.466 88 D N -1.824 118.669 120.400 0.153 0.000 2.602 88 D HA 0.511 5.152 4.640 0.001 0.000 0.236 88 D C -1.453 174.704 176.300 -0.238 0.000 1.209 88 D CA -0.176 53.936 54.000 0.187 0.000 0.831 88 D CB 2.829 43.882 40.800 0.420 0.000 1.478 88 D HN -0.315 nan 8.370 nan 0.000 0.438 89 V N 2.595 122.388 119.914 -0.200 0.000 2.610 89 V HA 0.651 4.772 4.120 0.001 0.000 0.298 89 V C -0.753 175.424 176.094 0.138 0.000 1.067 89 V CA -0.822 61.329 62.300 -0.249 0.000 0.894 89 V CB 0.874 32.400 31.823 -0.494 0.000 1.015 89 V HN 0.527 nan 8.190 nan 0.000 0.432 90 F N 1.061 121.105 119.950 0.158 0.000 2.706 90 F HA 0.973 5.501 4.527 0.001 0.000 0.328 90 F C -0.419 175.591 175.800 0.349 0.000 1.123 90 F CA -1.075 57.085 58.000 0.267 0.000 0.978 90 F CB 2.159 41.352 39.000 0.321 0.000 1.404 90 F HN 0.393 nan 8.300 nan 0.000 0.497 91 T N 0.592 115.536 114.554 0.650 0.000 3.291 91 T HA 0.389 4.739 4.350 0.001 0.000 0.344 91 T C -2.503 172.309 174.700 0.187 0.000 1.293 91 T CA -1.113 61.276 62.100 0.482 0.000 1.108 91 T CB 1.728 70.887 68.868 0.485 0.000 1.231 91 T HN 0.417 nan 8.240 nan 0.000 0.474 92 P HA 0.079 nan 4.420 nan 0.000 0.215 92 P C 0.484 177.613 177.300 -0.284 0.000 1.157 92 P CA 0.872 63.631 63.100 -0.567 0.000 0.868 92 P CB -0.194 31.365 31.700 -0.235 0.000 0.788 93 A N 0.154 122.972 122.820 -0.003 0.000 2.639 93 A HA -0.137 4.184 4.320 0.001 0.000 0.229 93 A C 1.183 178.811 177.584 0.074 0.000 1.062 93 A CA 0.907 52.986 52.037 0.072 0.000 0.761 93 A CB -0.169 18.956 19.000 0.208 0.000 0.988 93 A HN 0.203 nan 8.150 nan 0.000 0.510 94 R N 0.171 120.709 120.500 0.063 0.000 2.446 94 R HA 0.163 4.504 4.340 0.001 0.000 0.254 94 R C 0.312 176.674 176.300 0.103 0.000 0.918 94 R CA 0.768 56.919 56.100 0.086 0.000 1.069 94 R CB 0.343 30.674 30.300 0.052 0.000 1.194 94 R HN 0.853 nan 8.270 nan 0.000 0.534 95 S N -0.860 114.866 115.700 0.042 0.000 2.697 95 S HA 0.227 4.697 4.470 0.001 0.000 0.289 95 S C 0.440 174.840 174.600 -0.334 0.000 1.149 95 S CA -0.863 57.308 58.200 -0.048 0.000 0.850 95 S CB 1.597 64.773 63.200 -0.040 0.000 1.151 95 S HN -0.030 nan 8.310 nan 0.000 0.491 96 L N 1.326 122.260 121.223 -0.481 0.000 2.027 96 L HA 0.144 4.485 4.340 0.001 0.000 0.206 96 L C 2.224 178.925 176.870 -0.280 0.000 1.074 96 L CA 2.154 56.569 54.840 -0.707 0.000 0.745 96 L CB -1.720 40.089 42.059 -0.417 0.000 0.898 96 L HN 0.863 nan 8.230 nan 0.000 0.433 97 E N 0.253 120.357 120.200 -0.160 0.000 2.049 97 E HA -0.263 4.088 4.350 0.001 0.000 0.198 97 E C 2.197 178.769 176.600 -0.046 0.000 1.007 97 E CA 1.902 58.253 56.400 -0.082 0.000 0.809 97 E CB -0.333 29.334 29.700 -0.055 0.000 0.749 97 E HN 0.581 nan 8.360 nan 0.000 0.450 98 E N -0.577 119.604 120.200 -0.031 0.000 2.110 98 E HA -0.119 4.232 4.350 0.001 0.000 0.193 98 E C 0.118 176.763 176.600 0.075 0.000 0.988 98 E CA 0.039 56.448 56.400 0.015 0.000 0.804 98 E CB -0.162 29.552 29.700 0.023 0.000 0.745 98 E HN 0.128 nan 8.360 nan 0.000 0.458 99 F N 1.491 121.369 119.950 -0.119 0.000 2.549 99 F HA -0.121 4.407 4.527 0.001 0.000 0.400 99 F C 0.477 176.326 175.800 0.081 0.000 1.011 99 F CA 0.902 58.878 58.000 -0.040 0.000 1.148 99 F CB -0.050 38.819 39.000 -0.218 0.000 0.993 99 F HN -0.127 nan 8.300 nan 0.000 0.540 100 N N 2.431 121.029 118.700 -0.170 0.000 2.127 100 N HA 0.090 4.831 4.740 0.001 0.000 0.229 100 N C -1.811 173.539 175.510 -0.266 0.000 1.374 100 N CA -0.181 52.772 53.050 -0.162 0.000 0.763 100 N CB 0.187 38.643 38.487 -0.053 0.000 1.269 100 N HN 0.460 nan 8.380 nan 0.000 0.516 101 D N 0.108 120.351 120.400 -0.263 0.000 2.736 101 D HA 0.393 5.034 4.640 0.001 0.000 0.223 101 D C -1.246 174.992 176.300 -0.103 0.000 1.231 101 D CA -0.234 53.605 54.000 -0.269 0.000 0.818 101 D CB 2.857 43.566 40.800 -0.152 0.000 1.587 101 D HN -0.208 nan 8.370 nan 0.000 0.463 102 V N 1.992 121.708 119.914 -0.330 0.000 2.623 102 V HA 0.425 4.546 4.120 0.001 0.000 0.304 102 V C -1.245 174.521 176.094 -0.546 0.000 1.054 102 V CA -0.749 61.437 62.300 -0.191 0.000 0.882 102 V CB 1.490 33.268 31.823 -0.075 0.000 1.002 102 V HN 0.426 nan 8.190 nan 0.000 0.424 103 Y N 4.403 124.396 120.300 -0.512 0.000 2.364 103 Y HA 0.740 5.291 4.550 0.001 0.000 0.340 103 Y C -0.028 175.461 175.900 -0.685 0.000 0.975 103 Y CA -0.714 56.922 58.100 -0.772 0.000 1.089 103 Y CB 1.879 39.470 38.460 -1.449 0.000 1.192 103 Y HN 0.468 nan 8.280 nan 0.000 0.454 104 L N 4.066 125.094 121.223 -0.324 0.000 2.334 104 L HA 0.837 5.178 4.340 0.001 0.000 0.276 104 L C -0.998 175.776 176.870 -0.160 0.000 1.014 104 L CA -1.218 53.477 54.840 -0.241 0.000 0.815 104 L CB 1.626 43.576 42.059 -0.182 0.000 1.268 104 L HN 0.268 nan 8.230 nan 0.000 0.428 105 V N 0.881 120.717 119.914 -0.131 0.000 2.577 105 V HA 0.706 4.827 4.120 0.001 0.000 0.303 105 V C -0.230 175.837 176.094 -0.045 0.000 1.042 105 V CA -0.350 61.904 62.300 -0.077 0.000 0.872 105 V CB 1.823 33.614 31.823 -0.053 0.000 0.998 105 V HN 0.882 nan 8.190 nan 0.000 0.423 106 T N 1.552 116.081 114.554 -0.041 0.000 2.787 106 T HA 0.528 4.878 4.350 0.001 0.000 0.297 106 T C -0.825 173.846 174.700 -0.048 0.000 1.221 106 T CA -0.549 61.541 62.100 -0.015 0.000 1.006 106 T CB 1.166 70.059 68.868 0.041 0.000 1.328 106 T HN 0.803 nan 8.240 nan 0.000 0.509 107 H N 1.005 120.074 119.070 -0.001 0.000 2.948 107 H HA 0.347 4.904 4.556 0.001 0.000 0.351 107 H C 0.173 175.484 175.328 -0.029 0.000 1.079 107 H CA -0.086 55.956 56.048 -0.010 0.000 1.407 107 H CB 0.229 29.980 29.762 -0.017 0.000 1.373 107 H HN 0.216 nan 8.280 nan 0.000 0.605 108 L N 2.894 124.166 121.223 0.080 0.000 2.395 108 L HA 0.263 4.603 4.340 0.001 0.000 0.269 108 L C -0.527 176.357 176.870 0.024 0.000 1.133 108 L CA -0.205 54.648 54.840 0.022 0.000 0.812 108 L CB 0.423 42.496 42.059 0.024 0.000 1.125 108 L HN 0.615 nan 8.230 nan 0.000 0.452 109 M N 2.073 121.657 119.600 -0.026 0.000 2.761 109 M HA 0.374 4.854 4.480 0.001 0.000 0.305 109 M C 1.114 177.401 176.300 -0.022 0.000 1.235 109 M CA -0.293 54.990 55.300 -0.028 0.000 0.850 109 M CB 1.046 33.612 32.600 -0.057 0.000 1.744 109 M HN 0.671 nan 8.290 nan 0.000 0.480 110 G N 0.971 109.764 108.800 -0.013 0.000 2.524 110 G HA2 0.284 4.245 3.960 0.001 0.000 0.215 110 G HA3 0.284 4.245 3.960 0.001 0.000 0.215 110 G C 0.236 175.139 174.900 0.005 0.000 1.239 110 G CA 1.146 46.246 45.100 0.001 0.000 0.798 110 G HN 0.903 nan 8.290 nan 0.000 0.557 111 A N -0.929 121.894 122.820 0.004 0.000 2.511 111 A HA 0.546 4.867 4.320 0.001 0.000 0.293 111 A C -1.832 175.765 177.584 0.022 0.000 1.098 111 A CA -0.017 52.035 52.037 0.025 0.000 0.643 111 A CB 0.312 19.332 19.000 0.034 0.000 1.302 111 A HN 0.381 nan 8.150 nan 0.000 0.446 112 D N -0.484 119.945 120.400 0.048 0.000 2.340 112 D HA 0.464 5.105 4.640 0.001 0.000 0.251 112 D C 0.706 177.007 176.300 0.002 0.000 1.080 112 D CA -0.658 53.361 54.000 0.030 0.000 0.971 112 D CB 0.363 41.201 40.800 0.063 0.000 1.137 112 D HN 0.172 nan 8.370 nan 0.000 0.475 113 L N 0.799 122.004 121.223 -0.029 0.000 2.263 113 L HA -0.149 4.192 4.340 0.001 0.000 0.216 113 L C 1.834 178.697 176.870 -0.013 0.000 1.111 113 L CA 1.283 56.103 54.840 -0.033 0.000 0.773 113 L CB -1.202 40.815 42.059 -0.069 0.000 0.906 113 L HN 0.513 nan 8.230 nan 0.000 0.439 114 N N -0.139 118.555 118.700 -0.011 0.000 2.006 114 N HA -0.239 4.502 4.740 0.001 0.000 0.196 114 N C 1.557 177.085 175.510 0.030 0.000 1.057 114 N CA 1.749 54.807 53.050 0.013 0.000 0.853 114 N CB -0.172 38.322 38.487 0.012 0.000 1.051 114 N HN 0.323 nan 8.380 nan 0.000 0.423 115 N N 0.652 119.371 118.700 0.032 0.000 2.184 115 N HA -0.128 4.613 4.740 0.001 0.000 0.190 115 N C 1.492 177.024 175.510 0.037 0.000 1.011 115 N CA 0.752 53.824 53.050 0.037 0.000 0.867 115 N CB -0.090 38.421 38.487 0.040 0.000 0.993 115 N HN 0.230 nan 8.380 nan 0.000 0.433 116 I N -0.297 120.293 120.570 0.033 0.000 2.138 116 I HA -0.143 4.028 4.170 0.001 0.000 0.225 116 I C 2.026 178.170 176.117 0.046 0.000 1.057 116 I CA 0.647 61.971 61.300 0.040 0.000 1.343 116 I CB -1.483 36.537 38.000 0.033 0.000 1.118 116 I HN -0.147 nan 8.210 nan 0.000 0.395 117 V N 0.949 120.889 119.914 0.043 0.000 2.205 117 V HA -0.192 3.929 4.120 0.001 0.000 0.160 117 V C 0.486 176.611 176.094 0.050 0.000 0.831 117 V CA 0.830 63.158 62.300 0.047 0.000 1.186 117 V CB -1.237 30.613 31.823 0.045 0.000 0.727 117 V HN 0.814 nan 8.190 nan 0.000 0.457 118 K N -1.126 119.310 120.400 0.060 0.000 5.760 118 K HA -0.264 4.056 4.320 0.001 0.000 0.466 118 K C -0.050 176.582 176.600 0.053 0.000 1.122 118 K CA 0.464 56.793 56.287 0.069 0.000 1.299 118 K CB -2.511 30.034 32.500 0.075 0.000 1.874 118 K HN 0.793 nan 8.250 nan 0.000 0.355 119 C N 0.057 119.384 119.300 0.045 0.000 4.784 119 C HA -0.221 4.240 4.460 0.001 0.000 0.261 119 C C 0.638 175.646 174.990 0.030 0.000 1.492 119 C CA 1.405 60.443 59.018 0.032 0.000 1.622 119 C CB -2.012 25.748 27.740 0.032 0.000 1.855 119 C HN 0.925 nan 8.230 nan 0.000 0.662 120 Q N 0.036 119.857 119.800 0.035 0.000 2.274 120 Q HA 0.560 4.900 4.340 0.001 0.000 0.260 120 Q C -0.177 175.845 176.000 0.036 0.000 0.974 120 Q CA -0.105 55.718 55.803 0.035 0.000 0.876 120 Q CB 1.158 29.920 28.738 0.040 0.000 1.297 120 Q HN 0.317 nan 8.270 nan 0.000 0.446 121 K N 2.864 123.283 120.400 0.031 0.000 2.207 121 K HA 0.554 4.875 4.320 0.001 0.000 0.255 121 K C -0.987 175.633 176.600 0.034 0.000 0.941 121 K CA -0.430 55.876 56.287 0.032 0.000 0.825 121 K CB 1.060 33.574 32.500 0.023 0.000 1.119 121 K HN 0.540 nan 8.250 nan 0.000 0.430 122 L N -0.700 120.551 121.223 0.046 0.000 2.235 122 L HA 0.578 4.919 4.340 0.001 0.000 0.260 122 L C 0.424 177.308 176.870 0.024 0.000 1.025 122 L CA -1.176 53.690 54.840 0.043 0.000 0.836 122 L CB 1.082 43.221 42.059 0.133 0.000 1.395 122 L HN 0.472 nan 8.230 nan 0.000 0.443 123 T N -2.328 112.204 114.554 -0.037 0.000 2.897 123 T HA 0.068 4.419 4.350 0.001 0.000 0.294 123 T C 0.625 175.378 174.700 0.089 0.000 1.004 123 T CA 0.009 62.095 62.100 -0.024 0.000 1.106 123 T CB 0.730 69.511 68.868 -0.144 0.000 0.949 123 T HN 0.804 nan 8.240 nan 0.000 0.520 124 D N 1.714 122.169 120.400 0.092 0.000 2.315 124 D HA -0.148 4.493 4.640 0.001 0.000 0.211 124 D C 1.546 177.930 176.300 0.140 0.000 0.977 124 D CA 1.321 55.409 54.000 0.146 0.000 0.894 124 D CB 0.071 40.952 40.800 0.136 0.000 0.910 124 D HN 0.726 nan 8.370 nan 0.000 0.490 125 D N -1.271 119.213 120.400 0.140 0.000 2.183 125 D HA -0.150 4.491 4.640 0.001 0.000 0.205 125 D C 1.523 178.038 176.300 0.358 0.000 0.962 125 D CA 0.784 54.907 54.000 0.206 0.000 0.849 125 D CB 0.019 40.907 40.800 0.146 0.000 0.978 125 D HN 0.301 nan 8.370 nan 0.000 0.488 126 H N 0.156 119.312 119.070 0.144 0.000 2.326 126 H HA -0.005 4.552 4.556 0.001 0.000 0.301 126 H C 2.284 177.716 175.328 0.173 0.000 1.081 126 H CA 0.944 57.090 56.048 0.164 0.000 1.334 126 H CB -0.440 29.390 29.762 0.112 0.000 1.385 126 H HN -0.021 nan 8.280 nan 0.000 0.504 127 V N 0.553 120.639 119.914 0.287 0.000 2.261 127 V HA -0.286 3.835 4.120 0.001 0.000 0.246 127 V C 2.426 178.691 176.094 0.285 0.000 1.047 127 V CA 2.002 64.448 62.300 0.244 0.000 1.015 127 V CB -0.461 31.509 31.823 0.245 0.000 0.642 127 V HN 0.449 nan 8.190 nan 0.000 0.446 128 Q N -1.635 118.308 119.800 0.239 0.000 2.152 128 Q HA -0.263 4.078 4.340 0.001 0.000 0.206 128 Q C 2.089 178.270 176.000 0.302 0.000 0.985 128 Q CA 2.250 58.123 55.803 0.117 0.000 0.863 128 Q CB -0.151 28.531 28.738 -0.094 0.000 0.904 128 Q HN 0.643 nan 8.270 nan 0.000 0.422 129 F N 0.358 120.257 119.950 -0.085 0.000 2.094 129 F HA -0.101 4.426 4.527 0.001 0.000 0.291 129 F C 1.842 177.524 175.800 -0.197 0.000 1.109 129 F CA 0.922 58.622 58.000 -0.500 0.000 1.221 129 F CB -0.659 38.059 39.000 -0.470 0.000 1.014 129 F HN -0.017 nan 8.300 nan 0.000 0.473 130 L N -0.053 121.113 121.223 -0.094 0.000 1.976 130 L HA -0.326 4.015 4.340 0.001 0.000 0.223 130 L C 2.485 179.254 176.870 -0.167 0.000 1.081 130 L CA 1.550 56.279 54.840 -0.185 0.000 0.784 130 L CB -1.058 40.969 42.059 -0.053 0.000 0.896 130 L HN 0.157 nan 8.230 nan 0.000 0.438 131 I N -0.973 119.596 120.570 -0.002 0.000 2.208 131 I HA -0.320 3.850 4.170 0.001 0.000 0.245 131 I C 2.395 178.365 176.117 -0.245 0.000 1.097 131 I CA 1.269 62.568 61.300 -0.002 0.000 1.363 131 I CB -1.157 37.013 38.000 0.283 0.000 1.051 131 I HN 0.228 nan 8.210 nan 0.000 0.413 132 Y N 1.859 121.915 120.300 -0.407 0.000 2.114 132 Y HA -0.310 4.241 4.550 0.001 0.000 0.282 132 Y C 2.586 178.193 175.900 -0.488 0.000 1.165 132 Y CA 2.008 59.697 58.100 -0.685 0.000 1.148 132 Y CB -0.431 37.789 38.460 -0.399 0.000 0.972 132 Y HN 0.322 nan 8.280 nan 0.000 0.504 133 Q N -0.193 119.281 119.800 -0.543 0.000 2.079 133 Q HA -0.156 4.185 4.340 0.001 0.000 0.200 133 Q C 2.404 178.140 176.000 -0.441 0.000 0.974 133 Q CA 1.921 57.401 55.803 -0.538 0.000 0.840 133 Q CB -0.230 28.183 28.738 -0.541 0.000 0.898 133 Q HN 0.561 nan 8.270 nan 0.000 0.430 134 I N 0.965 121.312 120.570 -0.373 0.000 2.151 134 I HA -0.314 3.857 4.170 0.001 0.000 0.243 134 I C 2.226 178.142 176.117 -0.336 0.000 1.080 134 I CA 1.315 62.431 61.300 -0.308 0.000 1.339 134 I CB -0.397 37.461 38.000 -0.237 0.000 1.039 134 I HN 0.192 nan 8.210 nan 0.000 0.409 135 L N -0.046 120.941 121.223 -0.393 0.000 2.201 135 L HA -0.133 4.208 4.340 0.001 0.000 0.212 135 L C 2.726 179.358 176.870 -0.397 0.000 1.105 135 L CA 0.907 55.519 54.840 -0.381 0.000 0.775 135 L CB -0.520 41.283 42.059 -0.426 0.000 0.913 135 L HN 0.180 nan 8.230 nan 0.000 0.440 136 R N 0.088 120.296 120.500 -0.487 0.000 2.073 136 R HA -0.089 4.252 4.340 0.001 0.000 0.229 136 R C 2.271 178.383 176.300 -0.313 0.000 1.120 136 R CA 1.266 57.138 56.100 -0.380 0.000 0.967 136 R CB -0.323 29.716 30.300 -0.435 0.000 0.862 136 R HN 0.395 nan 8.270 nan 0.000 0.436 137 G N 0.809 109.385 108.800 -0.372 0.000 2.394 137 G HA2 -0.204 3.757 3.960 0.001 0.000 0.215 137 G HA3 -0.204 3.757 3.960 0.001 0.000 0.215 137 G C 1.243 175.940 174.900 -0.339 0.000 1.165 137 G CA 0.130 44.953 45.100 -0.463 0.000 0.784 137 G HN 0.119 nan 8.290 nan 0.000 0.535 138 L N 1.322 122.332 121.223 -0.355 0.000 2.012 138 L HA -0.075 4.265 4.340 0.001 0.000 0.210 138 L C 2.792 179.372 176.870 -0.484 0.000 1.073 138 L CA 2.351 56.889 54.840 -0.502 0.000 0.748 138 L CB -0.703 41.041 42.059 -0.526 0.000 0.891 138 L HN 0.416 nan 8.230 nan 0.000 0.431 139 K N -1.588 118.645 120.400 -0.278 0.000 2.103 139 K HA -0.285 4.036 4.320 0.001 0.000 0.207 139 K C 2.247 178.835 176.600 -0.019 0.000 1.048 139 K CA 1.809 58.035 56.287 -0.101 0.000 0.930 139 K CB -0.681 31.785 32.500 -0.058 0.000 0.716 139 K HN 0.325 nan 8.250 nan 0.000 0.444 140 Y N 0.527 120.699 120.300 -0.213 0.000 2.130 140 Y HA -0.087 4.464 4.550 0.001 0.000 0.287 140 Y C 1.809 177.679 175.900 -0.050 0.000 1.124 140 Y CA 1.639 59.636 58.100 -0.172 0.000 1.118 140 Y CB -0.443 37.712 38.460 -0.510 0.000 0.994 140 Y HN 0.035 nan 8.280 nan 0.000 0.497 141 I N 0.501 120.996 120.570 -0.125 0.000 2.091 141 I HA -0.410 3.760 4.170 0.001 0.000 0.239 141 I C 2.396 178.561 176.117 0.079 0.000 1.061 141 I CA 2.183 63.465 61.300 -0.030 0.000 1.317 141 I CB -0.811 37.283 38.000 0.157 0.000 1.031 141 I HN 0.339 nan 8.210 nan 0.000 0.401 142 H N -0.663 118.401 119.070 -0.009 0.000 2.538 142 H HA -0.143 4.414 4.556 0.001 0.000 0.294 142 H C 2.066 177.394 175.328 -0.000 0.000 1.083 142 H CA 0.918 56.976 56.048 0.017 0.000 1.233 142 H CB -0.090 29.690 29.762 0.030 0.000 1.360 142 H HN 0.459 nan 8.280 nan 0.000 0.571 143 S N -0.679 115.060 115.700 0.066 0.000 2.517 143 S HA 0.223 4.694 4.470 0.001 0.000 0.214 143 S C 1.805 176.414 174.600 0.014 0.000 0.991 143 S CA 0.108 58.323 58.200 0.025 0.000 0.906 143 S CB 0.730 63.932 63.200 0.003 0.000 0.789 143 S HN 0.347 nan 8.310 nan 0.000 0.513 144 A N 1.385 124.209 122.820 0.006 0.000 2.345 144 A HA 0.300 4.621 4.320 0.001 0.000 0.225 144 A C 0.352 178.007 177.584 0.117 0.000 1.243 144 A CA -0.049 52.041 52.037 0.089 0.000 0.875 144 A CB -0.419 18.641 19.000 0.099 0.000 0.929 144 A HN 0.400 nan 8.150 nan 0.000 0.502 145 D N 0.003 120.449 120.400 0.077 0.000 2.760 145 D HA -0.122 4.519 4.640 0.001 0.000 0.244 145 D C -0.720 175.627 176.300 0.078 0.000 1.123 145 D CA 0.867 54.899 54.000 0.054 0.000 0.719 145 D CB -0.786 40.030 40.800 0.028 0.000 1.045 145 D HN 0.477 nan 8.370 nan 0.000 0.426 146 I N 1.790 122.429 120.570 0.114 0.000 2.447 146 I HA 0.382 4.553 4.170 0.001 0.000 0.287 146 I C 0.581 176.809 176.117 0.185 0.000 1.023 146 I CA -0.702 60.687 61.300 0.148 0.000 1.083 146 I CB 1.880 39.989 38.000 0.183 0.000 1.245 146 I HN -0.074 nan 8.210 nan 0.000 0.434 147 I N 5.218 125.863 120.570 0.125 0.000 2.362 147 I HA 0.189 4.360 4.170 0.001 0.000 0.289 147 I C 1.288 177.524 176.117 0.198 0.000 0.994 147 I CA -0.599 60.787 61.300 0.143 0.000 1.158 147 I CB 1.708 39.739 38.000 0.052 0.000 1.315 147 I HN 0.696 nan 8.210 nan 0.000 0.451 148 H N 6.934 126.135 119.070 0.219 0.000 2.290 148 H HA -0.147 4.410 4.556 0.001 0.000 0.298 148 H C 1.071 176.458 175.328 0.098 0.000 1.087 148 H CA 2.306 58.468 56.048 0.190 0.000 1.291 148 H CB 0.468 30.341 29.762 0.184 0.000 1.369 148 H HN 0.657 nan 8.280 nan 0.000 0.492 149 R N -1.057 119.593 120.500 0.251 0.000 3.746 149 R HA -0.198 4.143 4.340 0.001 0.000 0.465 149 R C -0.318 176.057 176.300 0.125 0.000 0.725 149 R CA 1.481 57.635 56.100 0.089 0.000 1.545 149 R CB -1.312 28.985 30.300 -0.006 0.000 2.197 149 R HN 0.412 nan 8.270 nan 0.000 0.438 150 D N -0.343 120.275 120.400 0.364 0.000 3.220 150 D HA 0.197 4.838 4.640 0.001 0.000 0.309 150 D C -1.289 175.118 176.300 0.178 0.000 1.276 150 D CA -0.404 53.748 54.000 0.252 0.000 0.736 150 D CB 0.330 41.233 40.800 0.171 0.000 1.304 150 D HN -0.036 nan 8.370 nan 0.000 0.582 151 L N 2.120 123.285 121.223 -0.097 0.000 2.397 151 L HA 0.488 4.829 4.340 0.001 0.000 0.271 151 L C 0.533 177.290 176.870 -0.188 0.000 1.148 151 L CA 0.544 55.127 54.840 -0.429 0.000 0.825 151 L CB 0.467 42.299 42.059 -0.378 0.000 1.117 151 L HN 0.402 nan 8.230 nan 0.000 0.456 152 K N 2.997 123.235 120.400 -0.271 0.000 2.491 152 K HA 0.508 4.828 4.320 0.001 0.000 0.275 152 K C -2.755 173.597 176.600 -0.414 0.000 0.982 152 K CA -1.146 54.889 56.287 -0.420 0.000 0.794 152 K CB 0.543 32.845 32.500 -0.330 0.000 1.488 152 K HN 0.033 nan 8.250 nan 0.000 0.360 153 P HA 0.056 nan 4.420 nan 0.000 0.221 153 P C 0.925 178.132 177.300 -0.154 0.000 1.155 153 P CA 1.165 64.093 63.100 -0.288 0.000 0.812 153 P CB 0.131 31.677 31.700 -0.256 0.000 0.801 154 S N 0.717 116.334 115.700 -0.138 0.000 2.402 154 S HA -0.172 4.299 4.470 0.001 0.000 0.233 154 S C 1.211 175.808 174.600 -0.005 0.000 1.030 154 S CA 1.699 59.858 58.200 -0.069 0.000 1.003 154 S CB -1.105 62.041 63.200 -0.089 0.000 0.813 154 S HN 0.363 nan 8.310 nan 0.000 0.477 155 N N 0.427 119.109 118.700 -0.030 0.000 2.214 155 N HA 0.254 4.995 4.740 0.001 0.000 0.214 155 N C -0.480 175.006 175.510 -0.039 0.000 1.132 155 N CA -0.035 53.031 53.050 0.028 0.000 0.856 155 N CB -0.038 38.504 38.487 0.091 0.000 1.020 155 N HN 0.312 nan 8.380 nan 0.000 0.509 156 L N 0.947 122.123 121.223 -0.078 0.000 2.298 156 L HA 0.762 5.102 4.340 0.001 0.000 0.284 156 L C -0.644 176.182 176.870 -0.074 0.000 1.013 156 L CA -0.876 53.896 54.840 -0.114 0.000 0.824 156 L CB 1.525 43.492 42.059 -0.153 0.000 1.221 156 L HN 0.104 nan 8.230 nan 0.000 0.418 157 A N 3.897 126.670 122.820 -0.079 0.000 2.365 157 A HA 0.807 5.128 4.320 0.001 0.000 0.318 157 A C -1.341 176.192 177.584 -0.085 0.000 1.091 157 A CA -0.509 51.491 52.037 -0.061 0.000 0.763 157 A CB 2.276 21.246 19.000 -0.049 0.000 1.248 157 A HN 0.422 nan 8.150 nan 0.000 0.442 158 V N 1.978 121.851 119.914 -0.067 0.000 2.962 158 V HA 0.679 4.800 4.120 0.001 0.000 0.313 158 V C -1.401 174.665 176.094 -0.047 0.000 1.099 158 V CA -0.853 61.402 62.300 -0.075 0.000 0.971 158 V CB 2.341 34.117 31.823 -0.078 0.000 1.028 158 V HN 1.187 nan 8.190 nan 0.000 0.430 159 N N 2.723 121.396 118.700 -0.045 0.000 2.399 159 N HA 0.259 5.000 4.740 0.001 0.000 0.295 159 N C -0.270 175.235 175.510 -0.007 0.000 1.048 159 N CA -0.628 52.409 53.050 -0.021 0.000 0.886 159 N CB 1.332 39.805 38.487 -0.024 0.000 1.185 159 N HN 0.785 nan 8.380 nan 0.000 0.487 160 E N 1.057 121.262 120.200 0.008 0.000 2.733 160 E HA -0.225 4.126 4.350 0.001 0.000 0.228 160 E C -0.763 175.850 176.600 0.021 0.000 1.213 160 E CA 0.749 57.160 56.400 0.020 0.000 0.940 160 E CB -0.463 29.254 29.700 0.027 0.000 1.065 160 E HN 0.660 nan 8.360 nan 0.000 0.490 161 D N 1.917 122.328 120.400 0.018 0.000 3.871 161 D HA -0.079 4.562 4.640 0.001 0.000 0.394 161 D C -0.069 176.259 176.300 0.046 0.000 0.545 161 D CA 0.403 54.421 54.000 0.030 0.000 0.838 161 D CB -0.751 40.067 40.800 0.031 0.000 1.613 161 D HN 0.538 nan 8.370 nan 0.000 0.193 162 C N 1.687 120.987 119.300 -0.000 0.000 4.497 162 C HA -0.193 4.268 4.460 0.001 0.000 0.268 162 C C 0.553 175.534 174.990 -0.016 0.000 1.343 162 C CA 0.707 59.716 59.018 -0.015 0.000 1.742 162 C CB -1.993 25.708 27.740 -0.065 0.000 1.450 162 C HN 0.336 nan 8.230 nan 0.000 0.733 163 E N 0.202 120.388 120.200 -0.023 0.000 2.259 163 E HA 0.581 4.932 4.350 0.001 0.000 0.281 163 E C -0.065 176.434 176.600 -0.169 0.000 1.027 163 E CA -0.048 56.281 56.400 -0.118 0.000 0.838 163 E CB 0.777 30.447 29.700 -0.051 0.000 1.066 163 E HN 0.606 nan 8.360 nan 0.000 0.401 164 L N 2.002 123.079 121.223 -0.244 0.000 2.386 164 L HA 0.591 4.932 4.340 0.001 0.000 0.271 164 L C -1.342 175.408 176.870 -0.200 0.000 0.993 164 L CA -0.783 53.932 54.840 -0.208 0.000 0.819 164 L CB 1.377 43.299 42.059 -0.228 0.000 1.294 164 L HN 0.342 nan 8.230 nan 0.000 0.414 165 K N 5.072 125.372 120.400 -0.166 0.000 2.207 165 K HA 0.500 4.821 4.320 0.001 0.000 0.255 165 K C -0.885 175.606 176.600 -0.182 0.000 0.941 165 K CA -0.762 55.427 56.287 -0.165 0.000 0.825 165 K CB 2.670 35.092 32.500 -0.130 0.000 1.119 165 K HN 0.632 nan 8.250 nan 0.000 0.430 166 I N 4.176 124.603 120.570 -0.239 0.000 2.421 166 I HA -0.111 4.060 4.170 0.001 0.000 0.291 166 I C 1.311 177.257 176.117 -0.284 0.000 1.089 166 I CA -0.031 61.095 61.300 -0.289 0.000 1.354 166 I CB 0.473 38.232 38.000 -0.401 0.000 1.413 166 I HN 0.491 nan 8.210 nan 0.000 0.513 167 L N 6.026 127.166 121.223 -0.139 0.000 2.049 167 L HA 0.172 4.513 4.340 0.001 0.000 0.203 167 L C 0.651 177.570 176.870 0.082 0.000 1.074 167 L CA 1.834 56.653 54.840 -0.033 0.000 0.749 167 L CB -0.170 41.901 42.059 0.021 0.000 0.907 167 L HN 0.486 nan 8.230 nan 0.000 0.439 168 D N -0.963 119.539 120.400 0.171 0.000 2.252 168 D HA 0.504 5.144 4.640 0.001 0.000 0.245 168 D C -1.056 175.562 176.300 0.530 0.000 1.009 168 D CA -0.065 54.127 54.000 0.319 0.000 0.870 168 D CB 2.102 43.054 40.800 0.254 0.000 1.251 168 D HN -0.007 nan 8.370 nan 0.000 0.460 169 F N -1.446 118.474 119.950 -0.049 0.000 2.940 169 F HA 0.442 4.969 4.527 0.001 0.000 0.334 169 F C -0.232 175.451 175.800 -0.195 0.000 1.129 169 F CA -0.756 57.035 58.000 -0.348 0.000 0.893 169 F CB 0.264 39.171 39.000 -0.154 0.000 1.363 169 F HN 0.457 nan 8.300 nan 0.000 0.452 170 G N 0.249 108.790 108.800 -0.431 0.000 4.309 170 G HA2 0.308 4.269 3.960 0.001 0.000 0.201 170 G HA3 0.308 4.269 3.960 0.001 0.000 0.201 170 G C -1.216 173.577 174.900 -0.178 0.000 1.024 170 G CA 0.313 45.220 45.100 -0.321 0.000 1.007 170 G HN 0.792 nan 8.290 nan 0.000 0.348 184 A N 2.032 124.793 122.820 -0.099 0.000 2.296 184 A HA 0.901 5.222 4.320 0.001 0.000 0.264 184 A C 0.387 177.859 177.584 -0.185 0.000 1.097 184 A CA 0.373 52.324 52.037 -0.143 0.000 0.811 184 A CB 1.369 20.287 19.000 -0.135 0.000 1.072 184 A HN 0.859 nan 8.150 nan 0.000 0.495 185 T N -1.782 112.580 114.554 -0.320 0.000 2.905 185 T HA 0.524 4.875 4.350 0.001 0.000 0.283 185 T C 0.776 175.197 174.700 -0.464 0.000 1.031 185 T CA -0.492 61.353 62.100 -0.425 0.000 1.002 185 T CB 0.942 69.448 68.868 -0.604 0.000 1.200 185 T HN 0.910 nan 8.240 nan 0.000 0.560 186 R N -0.417 119.819 120.500 -0.440 0.000 2.240 186 R HA 0.262 4.603 4.340 0.001 0.000 0.123 186 R C 0.177 176.325 176.300 -0.254 0.000 0.659 186 R CA 0.963 56.925 56.100 -0.230 0.000 1.732 186 R CB -0.477 29.757 30.300 -0.110 0.000 0.775 186 R HN 0.754 nan 8.270 nan 0.000 0.653 187 W N -4.746 116.513 121.300 -0.069 0.000 0.478 187 W HA -0.194 4.467 4.660 0.001 0.000 0.220 187 W C 1.161 177.488 176.519 -0.320 0.000 0.931 187 W CA 0.580 57.781 57.345 -0.241 0.000 0.335 187 W CB -1.917 27.244 29.460 -0.498 0.000 1.927 187 W HN 0.616 nan 8.180 nan 0.000 1.014 188 Y N 0.077 120.588 120.300 0.351 0.000 2.430 188 Y HA 0.384 4.934 4.550 0.001 0.000 0.248 188 Y C 1.744 177.825 175.900 0.302 0.000 1.108 188 Y CA -0.150 58.133 58.100 0.305 0.000 1.264 188 Y CB -0.190 38.373 38.460 0.172 0.000 1.172 188 Y HN -0.304 nan 8.280 nan 0.000 0.520 189 R N 1.486 122.156 120.500 0.283 0.000 2.738 189 R HA 0.470 4.811 4.340 0.001 0.000 0.268 189 R C 0.084 176.370 176.300 -0.023 0.000 1.062 189 R CA 0.068 56.230 56.100 0.102 0.000 1.158 189 R CB 0.394 30.680 30.300 -0.023 0.000 1.046 189 R HN 0.187 nan 8.270 nan 0.000 0.493 190 A N 4.185 126.878 122.820 -0.212 0.000 2.401 190 A HA 0.235 4.555 4.320 0.001 0.000 0.259 190 A C -1.562 175.629 177.584 -0.655 0.000 1.103 190 A CA -1.444 50.227 52.037 -0.609 0.000 0.789 190 A CB 0.395 19.170 19.000 -0.374 0.000 1.035 190 A HN 0.665 nan 8.150 nan 0.000 0.491 191 P HA -0.266 nan 4.420 nan 0.000 0.216 191 P C 1.011 178.001 177.300 -0.517 0.000 1.150 191 P CA 1.764 64.475 63.100 -0.649 0.000 0.843 191 P CB 0.067 31.326 31.700 -0.734 0.000 0.787 192 E N 0.009 119.888 120.200 -0.535 0.000 2.409 192 E HA -0.118 4.233 4.350 0.001 0.000 0.198 192 E C 1.794 178.110 176.600 -0.473 0.000 1.024 192 E CA 0.663 56.706 56.400 -0.596 0.000 0.861 192 E CB -0.724 28.589 29.700 -0.644 0.000 0.788 192 E HN 0.200 nan 8.360 nan 0.000 0.521 193 I N 1.179 121.528 120.570 -0.368 0.000 2.567 193 I HA -0.163 4.007 4.170 0.001 0.000 0.257 193 I C 2.324 178.321 176.117 -0.201 0.000 1.184 193 I CA 0.956 62.083 61.300 -0.288 0.000 1.451 193 I CB -0.773 37.009 38.000 -0.364 0.000 1.089 193 I HN 0.187 nan 8.210 nan 0.000 0.441 194 M N -0.204 119.224 119.600 -0.287 0.000 2.476 194 M HA -0.071 4.409 4.480 0.001 0.000 0.262 194 M C 1.608 177.781 176.300 -0.210 0.000 1.079 194 M CA 0.987 56.155 55.300 -0.219 0.000 1.104 194 M CB -0.068 32.379 32.600 -0.255 0.000 1.409 194 M HN 0.146 nan 8.290 nan 0.000 0.467 195 L N 0.862 121.860 121.223 -0.375 0.000 2.627 195 L HA 0.056 4.397 4.340 0.001 0.000 0.232 195 L C 0.142 176.875 176.870 -0.228 0.000 1.150 195 L CA -0.152 54.437 54.840 -0.418 0.000 0.917 195 L CB -1.628 39.878 42.059 -0.922 0.000 1.104 195 L HN 0.551 nan 8.230 nan 0.000 0.445 196 N N -1.481 117.168 118.700 -0.085 0.000 2.725 196 N HA -0.267 4.474 4.740 0.001 0.000 0.280 196 N C 0.358 175.942 175.510 0.123 0.000 1.017 196 N CA 0.267 53.356 53.050 0.064 0.000 0.813 196 N CB -0.875 37.642 38.487 0.051 0.000 0.931 196 N HN 0.259 nan 8.380 nan 0.000 0.570 197 W N 0.502 121.722 121.300 -0.133 0.000 2.418 197 W HA 0.024 4.684 4.660 0.001 0.000 0.292 197 W C 1.933 178.204 176.519 -0.413 0.000 1.213 197 W CA 0.923 58.015 57.345 -0.421 0.000 1.283 197 W CB -0.333 28.609 29.460 -0.862 0.000 1.119 197 W HN 0.742 nan 8.180 nan 0.000 0.542 198 M N -2.355 117.194 119.600 -0.086 0.000 2.989 198 M HA -0.222 4.259 4.480 0.001 0.000 0.205 198 M C -0.219 176.067 176.300 -0.024 0.000 0.597 198 M CA 2.247 57.520 55.300 -0.044 0.000 0.785 198 M CB -1.361 31.214 32.600 -0.042 0.000 2.805 198 M HN 0.316 nan 8.290 nan 0.000 0.290 199 H N -1.767 117.172 119.070 -0.218 0.000 2.954 199 H HA 0.631 5.188 4.556 0.001 0.000 0.361 199 H C -1.726 173.445 175.328 -0.262 0.000 1.122 199 H CA -0.666 55.292 56.048 -0.150 0.000 1.217 199 H CB 0.749 30.443 29.762 -0.113 0.000 1.776 199 H HN 0.306 nan 8.280 nan 0.000 0.533 200 Y N 0.793 121.225 120.300 0.220 0.000 2.602 200 Y HA 0.200 4.751 4.550 0.001 0.000 0.342 200 Y C 0.537 176.532 175.900 0.159 0.000 1.029 200 Y CA -0.981 57.246 58.100 0.211 0.000 1.080 200 Y CB 1.706 40.272 38.460 0.177 0.000 1.284 200 Y HN 0.654 nan 8.280 nan 0.000 0.485 201 N N 1.108 120.013 118.700 0.342 0.000 2.525 201 N HA 0.022 4.762 4.740 0.001 0.000 0.271 201 N C 0.484 176.076 175.510 0.137 0.000 1.194 201 N CA 0.217 53.384 53.050 0.196 0.000 0.964 201 N CB 1.161 39.760 38.487 0.186 0.000 1.126 201 N HN 0.768 nan 8.380 nan 0.000 0.452 202 Q N 0.527 120.336 119.800 0.015 0.000 2.234 202 Q HA -0.131 4.210 4.340 0.001 0.000 0.206 202 Q C 1.232 177.240 176.000 0.013 0.000 0.980 202 Q CA 1.695 57.397 55.803 -0.168 0.000 0.869 202 Q CB -0.409 28.035 28.738 -0.490 0.000 0.912 202 Q HN 0.813 nan 8.270 nan 0.000 0.436 203 T N -1.159 113.466 114.554 0.119 0.000 3.219 203 T HA -0.022 4.328 4.350 0.001 0.000 0.264 203 T C 1.777 176.610 174.700 0.222 0.000 1.178 203 T CA 0.803 63.021 62.100 0.198 0.000 1.057 203 T CB -0.659 68.325 68.868 0.193 0.000 0.919 203 T HN 0.257 nan 8.240 nan 0.000 0.545 204 V N -0.998 119.020 119.914 0.173 0.000 2.515 204 V HA -0.045 4.076 4.120 0.001 0.000 0.250 204 V C 2.116 178.325 176.094 0.191 0.000 1.058 204 V CA 1.607 63.984 62.300 0.129 0.000 1.064 204 V CB -0.620 31.196 31.823 -0.013 0.000 0.675 204 V HN 0.280 nan 8.190 nan 0.000 0.461 205 D N 0.345 120.877 120.400 0.220 0.000 2.277 205 D HA 0.033 4.674 4.640 0.001 0.000 0.208 205 D C 2.148 178.571 176.300 0.206 0.000 0.962 205 D CA 0.913 55.052 54.000 0.232 0.000 0.865 205 D CB 0.063 41.072 40.800 0.349 0.000 0.939 205 D HN 0.393 nan 8.370 nan 0.000 0.510 206 I N 0.253 120.967 120.570 0.240 0.000 2.286 206 I HA -0.195 3.976 4.170 0.001 0.000 0.245 206 I C 2.345 178.588 176.117 0.210 0.000 1.104 206 I CA 0.619 62.032 61.300 0.189 0.000 1.397 206 I CB -0.832 37.283 38.000 0.192 0.000 1.072 206 I HN 0.261 nan 8.210 nan 0.000 0.417 207 W N 1.961 123.326 121.300 0.107 0.000 2.342 207 W HA -0.226 4.435 4.660 0.001 0.000 0.297 207 W C 2.510 179.110 176.519 0.135 0.000 1.213 207 W CA 1.659 59.078 57.345 0.124 0.000 1.251 207 W CB -0.275 29.252 29.460 0.111 0.000 1.136 207 W HN 0.081 nan 8.180 nan 0.000 0.526 208 S N 0.437 116.360 115.700 0.371 0.000 2.356 208 S HA -0.184 4.287 4.470 0.001 0.000 0.223 208 S C 1.903 176.581 174.600 0.131 0.000 1.032 208 S CA 1.548 59.917 58.200 0.283 0.000 1.005 208 S CB -0.766 62.547 63.200 0.187 0.000 0.867 208 S HN 0.090 nan 8.310 nan 0.000 0.449 209 V N 1.599 121.549 119.914 0.060 0.000 2.252 209 V HA -0.230 3.891 4.120 0.001 0.000 0.249 209 V C 2.581 178.659 176.094 -0.026 0.000 1.056 209 V CA 2.148 64.445 62.300 -0.005 0.000 1.022 209 V CB -1.426 30.387 31.823 -0.017 0.000 0.641 209 V HN 0.611 nan 8.190 nan 0.000 0.445 210 G N -1.613 107.149 108.800 -0.064 0.000 2.475 210 G HA2 -0.308 3.653 3.960 0.001 0.000 0.220 210 G HA3 -0.308 3.653 3.960 0.001 0.000 0.220 210 G C 1.586 176.364 174.900 -0.204 0.000 1.125 210 G CA 1.425 46.425 45.100 -0.167 0.000 0.755 210 G HN 0.589 nan 8.290 nan 0.000 0.565 211 C N 0.274 119.507 119.300 -0.112 0.000 2.514 211 C HA 0.290 4.751 4.460 0.001 0.000 0.271 211 C C 2.627 177.696 174.990 0.132 0.000 1.399 211 C CA -0.107 58.890 59.018 -0.036 0.000 1.765 211 C CB -0.802 27.017 27.740 0.131 0.000 1.893 211 C HN 0.466 nan 8.230 nan 0.000 0.531 212 I N 0.087 120.712 120.570 0.092 0.000 2.556 212 I HA -0.090 4.081 4.170 0.001 0.000 0.251 212 I C 2.525 178.630 176.117 -0.019 0.000 1.105 212 I CA 0.967 62.291 61.300 0.040 0.000 1.436 212 I CB -0.694 37.273 38.000 -0.054 0.000 1.139 212 I HN 0.261 nan 8.210 nan 0.000 0.438 213 M N 2.094 121.662 119.600 -0.053 0.000 2.115 213 M HA -0.249 4.232 4.480 0.001 0.000 0.258 213 M C 2.524 178.728 176.300 -0.160 0.000 1.071 213 M CA 2.722 57.979 55.300 -0.071 0.000 1.100 213 M CB -0.256 32.293 32.600 -0.086 0.000 1.292 213 M HN 0.220 nan 8.290 nan 0.000 0.415 214 A N -0.380 122.265 122.820 -0.293 0.000 1.917 214 A HA -0.293 4.028 4.320 0.001 0.000 0.219 214 A C 2.017 179.473 177.584 -0.213 0.000 1.182 214 A CA 2.341 54.110 52.037 -0.447 0.000 0.633 214 A CB -1.173 17.476 19.000 -0.585 0.000 0.819 214 A HN 0.785 nan 8.150 nan 0.000 0.448 215 E N -0.324 119.814 120.200 -0.103 0.000 2.106 215 E HA -0.121 4.230 4.350 0.001 0.000 0.192 215 E C 1.940 178.537 176.600 -0.005 0.000 0.984 215 E CA 0.799 57.186 56.400 -0.020 0.000 0.806 215 E CB -0.181 29.563 29.700 0.075 0.000 0.750 215 E HN 0.648 nan 8.360 nan 0.000 0.458 216 L N 0.554 121.772 121.223 -0.009 0.000 1.989 216 L HA -0.241 4.100 4.340 0.001 0.000 0.211 216 L C 2.546 179.426 176.870 0.016 0.000 1.071 216 L CA 1.149 56.001 54.840 0.020 0.000 0.749 216 L CB -0.767 41.315 42.059 0.039 0.000 0.890 216 L HN 0.291 nan 8.230 nan 0.000 0.431 217 L N -0.276 120.935 121.223 -0.021 0.000 1.943 217 L HA -0.232 4.109 4.340 0.001 0.000 0.215 217 L C 2.810 179.680 176.870 -0.000 0.000 1.074 217 L CA 2.296 57.123 54.840 -0.021 0.000 0.759 217 L CB -1.409 40.587 42.059 -0.105 0.000 0.888 217 L HN 0.429 nan 8.230 nan 0.000 0.433 218 T N -1.791 112.759 114.554 -0.007 0.000 3.007 218 T HA -0.011 4.340 4.350 0.001 0.000 0.270 218 T C 1.477 176.187 174.700 0.015 0.000 1.107 218 T CA 0.764 62.881 62.100 0.029 0.000 1.118 218 T CB -0.424 68.484 68.868 0.066 0.000 0.889 218 T HN 0.658 nan 8.240 nan 0.000 0.506 219 G N 1.182 109.989 108.800 0.012 0.000 2.203 219 G HA2 -0.253 3.708 3.960 0.001 0.000 0.263 219 G HA3 -0.253 3.708 3.960 0.001 0.000 0.263 219 G C 0.015 174.923 174.900 0.013 0.000 1.012 219 G CA 0.361 45.473 45.100 0.020 0.000 0.749 219 G HN 0.817 nan 8.290 nan 0.000 0.512 220 R N -0.411 120.088 120.500 -0.002 0.000 2.621 220 R HA 0.580 4.920 4.340 0.001 0.000 0.284 220 R C -0.050 176.212 176.300 -0.063 0.000 0.998 220 R CA -0.751 55.331 56.100 -0.029 0.000 0.895 220 R CB 0.588 30.862 30.300 -0.043 0.000 1.195 220 R HN 0.037 nan 8.270 nan 0.000 0.450 221 T N 5.117 119.613 114.554 -0.097 0.000 2.793 221 T HA -0.014 4.337 4.350 0.001 0.000 0.289 221 T C 1.527 176.043 174.700 -0.306 0.000 0.956 221 T CA -0.021 61.966 62.100 -0.189 0.000 1.177 221 T CB 0.211 68.880 68.868 -0.331 0.000 0.897 221 T HN 0.372 nan 8.240 nan 0.000 0.533 222 L N 4.525 125.525 121.223 -0.371 0.000 1.970 222 L HA 0.103 4.443 4.340 0.001 0.000 0.212 222 L C 0.527 177.018 176.870 -0.631 0.000 1.071 222 L CA 1.899 56.383 54.840 -0.594 0.000 0.751 222 L CB -0.476 41.033 42.059 -0.916 0.000 0.889 222 L HN 0.611 nan 8.230 nan 0.000 0.432 223 F N 1.230 121.021 119.950 -0.265 0.000 2.389 223 F HA 0.400 4.927 4.527 0.001 0.000 0.327 223 F C -1.852 173.602 175.800 -0.576 0.000 1.204 223 F CA -2.825 55.014 58.000 -0.268 0.000 1.209 223 F CB -0.109 38.842 39.000 -0.083 0.000 1.460 223 F HN 0.110 nan 8.300 nan 0.000 0.537 224 P HA 0.073 nan 4.420 nan 0.000 0.246 224 P C 0.785 177.628 177.300 -0.761 0.000 1.686 224 P CA 0.190 62.398 63.100 -1.486 0.000 0.867 224 P CB -0.042 31.058 31.700 -1.000 0.000 1.733 225 G N 0.178 108.792 108.800 -0.310 0.000 2.287 225 G HA2 -0.066 3.895 3.960 0.001 0.000 0.235 225 G HA3 -0.066 3.895 3.960 0.001 0.000 0.235 225 G C 1.115 176.182 174.900 0.277 0.000 1.258 225 G CA 0.065 45.201 45.100 0.060 0.000 0.884 225 G HN 0.202 nan 8.290 nan 0.000 0.518 226 T N 0.538 115.194 114.554 0.171 0.000 3.014 226 T HA 0.108 4.459 4.350 0.001 0.000 0.263 226 T C 0.609 175.411 174.700 0.170 0.000 1.078 226 T CA 1.556 63.769 62.100 0.188 0.000 1.135 226 T CB -0.273 68.663 68.868 0.114 0.000 0.895 226 T HN 0.862 nan 8.240 nan 0.000 0.480 227 D N -2.351 118.138 120.400 0.148 0.000 2.768 227 D HA 0.295 4.935 4.640 0.001 0.000 0.327 227 D C 0.256 176.649 176.300 0.156 0.000 1.302 227 D CA -0.719 53.376 54.000 0.158 0.000 0.897 227 D CB 0.117 40.987 40.800 0.116 0.000 1.420 227 D HN -0.152 nan 8.370 nan 0.000 0.494 228 H N -0.466 118.594 119.070 -0.017 0.000 2.353 228 H HA -0.059 4.498 4.556 0.001 0.000 0.298 228 H C 1.612 176.892 175.328 -0.081 0.000 1.103 228 H CA 1.831 57.842 56.048 -0.062 0.000 1.293 228 H CB -0.104 29.600 29.762 -0.096 0.000 1.372 228 H HN 0.341 nan 8.280 nan 0.000 0.501 229 I N -0.132 120.479 120.570 0.067 0.000 2.233 229 I HA -0.168 4.003 4.170 0.001 0.000 0.243 229 I C 2.099 178.240 176.117 0.040 0.000 1.093 229 I CA 1.119 62.436 61.300 0.028 0.000 1.380 229 I CB -0.781 37.261 38.000 0.071 0.000 1.067 229 I HN 0.214 nan 8.210 nan 0.000 0.413 230 D N 1.047 121.478 120.400 0.052 0.000 2.104 230 D HA -0.267 4.374 4.640 0.001 0.000 0.194 230 D C 2.162 178.473 176.300 0.019 0.000 0.994 230 D CA 1.624 55.650 54.000 0.043 0.000 0.830 230 D CB 0.027 40.861 40.800 0.058 0.000 0.959 230 D HN 0.201 nan 8.370 nan 0.000 0.452 231 Q N -0.376 119.433 119.800 0.015 0.000 2.030 231 Q HA -0.132 4.209 4.340 0.001 0.000 0.204 231 Q C 2.140 178.078 176.000 -0.104 0.000 0.986 231 Q CA 1.303 57.091 55.803 -0.025 0.000 0.843 231 Q CB -0.636 28.086 28.738 -0.027 0.000 0.904 231 Q HN 0.356 nan 8.270 nan 0.000 0.420 232 L N 0.436 121.596 121.223 -0.105 0.000 2.083 232 L HA -0.167 4.174 4.340 0.001 0.000 0.209 232 L C 1.763 178.593 176.870 -0.066 0.000 1.083 232 L CA 1.876 56.644 54.840 -0.120 0.000 0.752 232 L CB -0.410 41.583 42.059 -0.110 0.000 0.899 232 L HN 0.123 nan 8.230 nan 0.000 0.433 233 K N -0.522 119.870 120.400 -0.013 0.000 2.001 233 K HA -0.133 4.188 4.320 0.001 0.000 0.208 233 K C 2.124 178.716 176.600 -0.013 0.000 1.048 233 K CA 1.736 58.030 56.287 0.012 0.000 0.932 233 K CB -0.555 31.967 32.500 0.036 0.000 0.715 233 K HN 0.359 nan 8.250 nan 0.000 0.437 234 L N 1.075 122.286 121.223 -0.020 0.000 2.013 234 L HA -0.236 4.105 4.340 0.001 0.000 0.212 234 L C 2.544 179.382 176.870 -0.054 0.000 1.073 234 L CA 1.281 56.129 54.840 0.013 0.000 0.753 234 L CB -0.602 41.493 42.059 0.060 0.000 0.890 234 L HN 0.175 nan 8.230 nan 0.000 0.432 235 I N -0.308 120.073 120.570 -0.316 0.000 2.076 235 I HA -0.342 3.829 4.170 0.001 0.000 0.237 235 I C 2.521 178.557 176.117 -0.135 0.000 1.059 235 I CA 1.487 62.448 61.300 -0.565 0.000 1.317 235 I CB -0.400 37.288 38.000 -0.520 0.000 1.037 235 I HN 0.221 nan 8.210 nan 0.000 0.398 236 L N 0.310 121.494 121.223 -0.066 0.000 2.129 236 L HA -0.266 4.075 4.340 0.001 0.000 0.212 236 L C 2.719 179.616 176.870 0.046 0.000 1.087 236 L CA 1.342 56.191 54.840 0.015 0.000 0.757 236 L CB -0.683 41.386 42.059 0.015 0.000 0.896 236 L HN 0.294 nan 8.230 nan 0.000 0.434 237 R N 0.200 120.721 120.500 0.036 0.000 2.139 237 R HA -0.229 4.112 4.340 0.001 0.000 0.243 237 R C 2.114 178.456 176.300 0.071 0.000 1.145 237 R CA 1.684 57.812 56.100 0.048 0.000 0.976 237 R CB -0.055 30.269 30.300 0.041 0.000 0.866 237 R HN 0.351 nan 8.270 nan 0.000 0.449 238 L N -1.000 120.290 121.223 0.113 0.000 2.349 238 L HA 0.101 4.442 4.340 0.001 0.000 0.200 238 L C 1.660 178.665 176.870 0.225 0.000 1.064 238 L CA 0.647 55.567 54.840 0.132 0.000 0.821 238 L CB 0.235 42.355 42.059 0.102 0.000 1.027 238 L HN 0.017 nan 8.230 nan 0.000 0.476 239 V N -0.966 119.097 119.914 0.248 0.000 3.573 239 V HA 0.490 4.610 4.120 0.001 0.000 0.270 239 V C 0.984 177.193 176.094 0.193 0.000 1.221 239 V CA 0.086 62.563 62.300 0.296 0.000 1.163 239 V CB -1.778 30.264 31.823 0.366 0.000 0.847 239 V HN 0.698 nan 8.190 nan 0.000 0.468 240 G N 1.264 110.146 108.800 0.138 0.000 2.764 240 G HA2 -0.114 3.847 3.960 0.001 0.000 0.686 240 G HA3 -0.114 3.847 3.960 0.001 0.000 0.686 240 G C -0.172 174.776 174.900 0.079 0.000 1.258 240 G CA -0.171 44.985 45.100 0.095 0.000 0.846 240 G HN 1.589 nan 8.290 nan 0.000 0.596 241 T N 1.245 115.833 114.554 0.058 0.000 2.928 241 T HA 0.489 4.840 4.350 0.001 0.000 0.305 241 T C -1.581 173.150 174.700 0.052 0.000 1.035 241 T CA -0.391 61.738 62.100 0.049 0.000 1.145 241 T CB 0.843 69.733 68.868 0.036 0.000 0.963 241 T HN 0.631 nan 8.240 nan 0.000 0.545 242 P HA 0.185 nan 4.420 nan 0.000 0.263 242 P C 0.871 178.200 177.300 0.048 0.000 1.168 242 P CA 0.110 63.243 63.100 0.054 0.000 0.759 242 P CB -0.023 31.708 31.700 0.053 0.000 0.782 243 G N 1.598 110.427 108.800 0.049 0.000 2.516 243 G HA2 0.349 4.309 3.960 0.001 0.000 0.276 243 G HA3 0.349 4.309 3.960 0.001 0.000 0.276 243 G C 1.049 175.972 174.900 0.038 0.000 1.390 243 G CA 0.080 45.205 45.100 0.040 0.000 1.050 243 G HN 0.491 nan 8.290 nan 0.000 0.519 244 A N -1.037 121.802 122.820 0.032 0.000 1.832 244 A HA 0.061 4.382 4.320 0.001 0.000 0.214 244 A C 2.145 179.748 177.584 0.032 0.000 1.204 244 A CA 1.826 53.880 52.037 0.029 0.000 0.606 244 A CB -0.610 18.404 19.000 0.023 0.000 0.849 244 A HN 0.468 nan 8.150 nan 0.000 0.445 245 E N -0.151 120.067 120.200 0.030 0.000 2.233 245 E HA -0.202 4.149 4.350 0.001 0.000 0.199 245 E C 1.749 178.372 176.600 0.038 0.000 1.004 245 E CA 1.009 57.427 56.400 0.030 0.000 0.819 245 E CB -0.569 29.148 29.700 0.028 0.000 0.738 245 E HN 0.469 nan 8.360 nan 0.000 0.478 246 L N 0.161 121.412 121.223 0.047 0.000 2.095 246 L HA 0.022 4.362 4.340 0.001 0.000 0.204 246 L C 2.128 179.039 176.870 0.069 0.000 1.080 246 L CA 1.124 56.001 54.840 0.062 0.000 0.759 246 L CB -0.583 41.517 42.059 0.070 0.000 0.914 246 L HN 0.071 nan 8.230 nan 0.000 0.439 247 L N -0.490 120.769 121.223 0.059 0.000 2.187 247 L HA -0.233 4.108 4.340 0.001 0.000 0.213 247 L C 2.557 179.462 176.870 0.059 0.000 1.100 247 L CA 0.993 55.871 54.840 0.062 0.000 0.765 247 L CB -0.580 41.509 42.059 0.049 0.000 0.904 247 L HN 0.283 nan 8.230 nan 0.000 0.437 248 K N 0.418 120.844 120.400 0.044 0.000 2.032 248 K HA -0.227 4.094 4.320 0.001 0.000 0.209 248 K C 2.059 178.676 176.600 0.030 0.000 1.048 248 K CA 1.403 57.708 56.287 0.030 0.000 0.927 248 K CB -0.232 32.280 32.500 0.019 0.000 0.712 248 K HN 0.281 nan 8.250 nan 0.000 0.441 249 K N 0.867 121.291 120.400 0.040 0.000 2.113 249 K HA -0.081 4.240 4.320 0.001 0.000 0.208 249 K C 0.865 177.505 176.600 0.067 0.000 1.047 249 K CA 0.787 57.090 56.287 0.027 0.000 0.928 249 K CB -0.242 32.292 32.500 0.057 0.000 0.716 249 K HN 0.131 nan 8.250 nan 0.000 0.446 250 I N 1.728 122.393 120.570 0.159 0.000 2.664 250 I HA -0.149 4.021 4.170 0.001 0.000 0.284 250 I C 1.638 177.838 176.117 0.138 0.000 1.154 250 I CA -0.043 61.400 61.300 0.237 0.000 1.402 250 I CB 0.954 39.058 38.000 0.174 0.000 1.395 250 I HN 0.204 nan 8.210 nan 0.000 0.545 251 S N 3.754 119.542 115.700 0.148 0.000 2.414 251 S HA -0.080 4.390 4.470 0.001 0.000 0.227 251 S C 1.140 175.781 174.600 0.069 0.000 1.022 251 S CA 0.308 58.539 58.200 0.052 0.000 0.958 251 S CB 0.123 63.313 63.200 -0.017 0.000 0.797 251 S HN 0.651 nan 8.310 nan 0.000 0.493 252 S N 0.741 116.507 115.700 0.110 0.000 2.528 252 S HA 0.264 4.735 4.470 0.001 0.000 0.277 252 S C 0.618 175.256 174.600 0.062 0.000 1.297 252 S CA -0.475 57.770 58.200 0.075 0.000 1.052 252 S CB 0.829 64.073 63.200 0.072 0.000 0.917 252 S HN 0.462 nan 8.310 nan 0.000 0.492 253 E N 2.777 123.004 120.200 0.046 0.000 2.158 253 E HA 0.013 4.364 4.350 0.001 0.000 0.191 253 E C 2.065 178.696 176.600 0.051 0.000 0.982 253 E CA 0.794 57.219 56.400 0.043 0.000 0.823 253 E CB -0.324 29.394 29.700 0.031 0.000 0.766 253 E HN 0.520 nan 8.360 nan 0.000 0.468 254 S N 0.154 115.884 115.700 0.050 0.000 2.353 254 S HA -0.198 4.273 4.470 0.001 0.000 0.222 254 S C 2.018 176.674 174.600 0.093 0.000 1.035 254 S CA 1.209 59.447 58.200 0.063 0.000 1.025 254 S CB -0.365 62.862 63.200 0.045 0.000 0.902 254 S HN 0.415 nan 8.310 nan 0.000 0.440 255 A N 1.303 124.163 122.820 0.068 0.000 1.865 255 A HA -0.154 4.167 4.320 0.001 0.000 0.217 255 A C 2.089 179.738 177.584 0.108 0.000 1.191 255 A CA 1.870 53.949 52.037 0.069 0.000 0.623 255 A CB -0.686 18.330 19.000 0.026 0.000 0.826 255 A HN 0.460 nan 8.150 nan 0.000 0.444 256 R N -0.191 120.360 120.500 0.085 0.000 2.097 256 R HA -0.194 4.147 4.340 0.001 0.000 0.236 256 R C 2.159 178.503 176.300 0.075 0.000 1.135 256 R CA 2.311 58.456 56.100 0.076 0.000 0.934 256 R CB -0.535 29.800 30.300 0.059 0.000 0.846 256 R HN 0.774 nan 8.270 nan 0.000 0.431 257 N N -1.209 117.531 118.700 0.068 0.000 2.069 257 N HA -0.260 4.481 4.740 0.001 0.000 0.191 257 N C 1.646 177.182 175.510 0.044 0.000 1.031 257 N CA 1.367 54.444 53.050 0.046 0.000 0.852 257 N CB -0.283 38.227 38.487 0.039 0.000 1.018 257 N HN 0.220 nan 8.380 nan 0.000 0.423 258 Y N 2.478 122.777 120.300 -0.001 0.000 2.040 258 Y HA -0.276 4.275 4.550 0.001 0.000 0.275 258 Y C 2.073 177.969 175.900 -0.006 0.000 1.171 258 Y CA 1.724 59.821 58.100 -0.005 0.000 1.123 258 Y CB -0.421 38.033 38.460 -0.009 0.000 0.963 258 Y HN 0.040 nan 8.280 nan 0.000 0.493 259 I N -0.287 120.413 120.570 0.216 0.000 2.163 259 I HA -0.347 3.824 4.170 0.001 0.000 0.243 259 I C 2.284 178.398 176.117 -0.005 0.000 1.085 259 I CA 1.799 63.173 61.300 0.123 0.000 1.347 259 I CB -1.036 37.037 38.000 0.122 0.000 1.044 259 I HN 0.327 nan 8.210 nan 0.000 0.408 260 Q N 1.159 120.957 119.800 -0.002 0.000 2.170 260 Q HA -0.182 4.159 4.340 0.001 0.000 0.203 260 Q C 2.478 178.441 176.000 -0.063 0.000 0.976 260 Q CA 1.971 57.761 55.803 -0.021 0.000 0.858 260 Q CB -0.293 28.442 28.738 -0.005 0.000 0.907 260 Q HN 0.672 nan 8.270 nan 0.000 0.433 261 S N 0.011 115.641 115.700 -0.117 0.000 2.447 261 S HA -0.072 4.399 4.470 0.001 0.000 0.233 261 S C 0.853 175.343 174.600 -0.183 0.000 1.006 261 S CA 0.152 58.255 58.200 -0.162 0.000 0.957 261 S CB -0.167 62.894 63.200 -0.230 0.000 0.773 261 S HN 0.105 nan 8.310 nan 0.000 0.507 262 L N 2.058 123.166 121.223 -0.191 0.000 2.439 262 L HA 0.368 4.709 4.340 0.001 0.000 0.259 262 L C 0.510 177.338 176.870 -0.069 0.000 1.129 262 L CA -0.600 54.154 54.840 -0.143 0.000 0.803 262 L CB 0.484 42.467 42.059 -0.126 0.000 1.161 262 L HN 0.040 nan 8.230 nan 0.000 0.462 263 T N -0.142 114.384 114.554 -0.048 0.000 2.769 263 T HA 0.154 4.504 4.350 0.001 0.000 0.293 263 T C -0.004 174.690 174.700 -0.011 0.000 0.931 263 T CA -0.952 61.133 62.100 -0.026 0.000 1.139 263 T CB 0.168 69.025 68.868 -0.019 0.000 0.881 263 T HN 0.278 nan 8.240 nan 0.000 0.532 264 Q N 3.002 122.798 119.800 -0.006 0.000 2.304 264 Q HA 0.141 4.481 4.340 0.001 0.000 0.315 264 Q C -0.205 175.802 176.000 0.011 0.000 1.075 264 Q CA 0.875 56.681 55.803 0.006 0.000 0.988 264 Q CB 0.100 28.843 28.738 0.007 0.000 1.146 264 Q HN 0.724 nan 8.270 nan 0.000 0.383 265 M N 5.192 124.805 119.600 0.021 0.000 2.383 265 M HA 0.406 4.887 4.480 0.001 0.000 0.325 265 M C -2.153 174.168 176.300 0.035 0.000 1.092 265 M CA -1.877 53.439 55.300 0.026 0.000 0.961 265 M CB 2.333 34.951 32.600 0.029 0.000 1.672 265 M HN 0.314 nan 8.290 nan 0.000 0.438 266 P HA 0.160 nan 4.420 nan 0.000 0.281 266 P C -1.257 176.077 177.300 0.057 0.000 1.249 266 P CA -0.560 62.564 63.100 0.039 0.000 0.810 266 P CB 0.810 32.527 31.700 0.029 0.000 1.008 267 K N 3.215 123.654 120.400 0.065 0.000 2.378 267 K HA 0.150 4.471 4.320 0.001 0.000 0.288 267 K C 0.371 177.030 176.600 0.098 0.000 1.057 267 K CA 0.006 56.351 56.287 0.097 0.000 0.971 267 K CB -0.120 32.429 32.500 0.081 0.000 0.975 267 K HN 0.532 nan 8.250 nan 0.000 0.475 268 M N 2.793 122.475 119.600 0.135 0.000 2.207 268 M HA -0.050 4.431 4.480 0.001 0.000 0.311 268 M C 0.647 177.054 176.300 0.180 0.000 1.127 268 M CA 0.132 55.504 55.300 0.119 0.000 1.181 268 M CB 0.284 32.934 32.600 0.085 0.000 1.409 268 M HN 0.461 nan 8.290 nan 0.000 0.461 269 N N 0.940 119.717 118.700 0.128 0.000 2.439 269 N HA 0.153 4.894 4.740 0.001 0.000 0.249 269 N C 0.019 175.671 175.510 0.237 0.000 1.003 269 N CA -0.172 52.958 53.050 0.133 0.000 0.942 269 N CB 0.328 38.846 38.487 0.051 0.000 1.115 269 N HN 0.405 nan 8.380 nan 0.000 0.505 270 F N 2.250 122.188 119.950 -0.020 0.000 2.225 270 F HA -0.150 4.378 4.527 0.002 0.000 0.302 270 F C 2.271 178.071 175.800 -0.000 0.000 1.068 270 F CA 0.982 58.975 58.000 -0.013 0.000 1.327 270 F CB -1.433 37.685 39.000 0.196 0.000 1.043 270 F HN 0.675 nan 8.300 nan 0.000 0.506 271 A N 0.144 123.088 122.820 0.207 0.000 2.024 271 A HA -0.201 4.120 4.320 0.001 0.000 0.220 271 A C 2.117 179.733 177.584 0.053 0.000 1.164 271 A CA 1.867 53.974 52.037 0.116 0.000 0.643 271 A CB -0.596 18.446 19.000 0.069 0.000 0.806 271 A HN 0.375 nan 8.150 nan 0.000 0.451 272 N N -0.491 118.218 118.700 0.015 0.000 2.405 272 N HA -0.002 4.739 4.740 0.001 0.000 0.175 272 N C 1.579 177.019 175.510 -0.118 0.000 1.051 272 N CA 1.343 54.373 53.050 -0.034 0.000 0.899 272 N CB 0.111 38.583 38.487 -0.025 0.000 1.000 272 N HN 0.350 nan 8.380 nan 0.000 0.451 273 V N -0.109 119.656 119.914 -0.248 0.000 2.379 273 V HA 0.024 4.145 4.120 0.001 0.000 0.243 273 V C 0.498 176.263 176.094 -0.548 0.000 1.035 273 V CA 1.047 63.026 62.300 -0.536 0.000 1.035 273 V CB -0.496 30.743 31.823 -0.974 0.000 0.673 273 V HN 0.006 nan 8.190 nan 0.000 0.457 274 F N 1.537 121.460 119.950 -0.045 0.000 2.611 274 F HA 0.513 5.041 4.527 0.001 0.000 0.321 274 F C 0.336 176.123 175.800 -0.022 0.000 1.208 274 F CA -1.161 56.808 58.000 -0.051 0.000 1.249 274 F CB -0.851 38.110 39.000 -0.066 0.000 1.514 274 F HN -0.010 nan 8.300 nan 0.000 0.561 275 I N 0.204 120.820 120.570 0.078 0.000 2.612 275 I HA 0.458 4.629 4.170 0.001 0.000 0.295 275 I C 1.402 177.553 176.117 0.056 0.000 1.011 275 I CA -0.157 61.176 61.300 0.055 0.000 1.326 275 I CB 0.954 38.965 38.000 0.018 0.000 1.427 275 I HN 0.596 nan 8.210 nan 0.000 0.537 276 G N 3.503 112.330 108.800 0.046 0.000 2.225 276 G HA2 -0.232 3.729 3.960 0.001 0.000 0.254 276 G HA3 -0.232 3.729 3.960 0.001 0.000 0.254 276 G C 0.314 175.241 174.900 0.047 0.000 0.988 276 G CA 0.105 45.228 45.100 0.039 0.000 0.625 276 G HN 1.007 nan 8.290 nan 0.000 0.527 277 A N -0.153 122.705 122.820 0.062 0.000 2.279 277 A HA 0.671 4.992 4.320 0.001 0.000 0.303 277 A C 0.537 178.147 177.584 0.045 0.000 1.108 277 A CA 0.154 52.223 52.037 0.053 0.000 0.830 277 A CB 0.442 19.474 19.000 0.053 0.000 1.106 277 A HN 0.614 nan 8.150 nan 0.000 0.493 278 N N 0.675 119.399 118.700 0.041 0.000 2.357 278 N HA 0.035 4.776 4.740 0.001 0.000 0.257 278 N C -1.845 173.670 175.510 0.009 0.000 1.250 278 N CA -1.163 51.917 53.050 0.050 0.000 0.862 278 N CB 0.843 39.411 38.487 0.135 0.000 1.066 278 N HN 0.150 nan 8.380 nan 0.000 0.468 279 P HA -0.012 nan 4.420 nan 0.000 0.226 279 P C 1.452 178.760 177.300 0.013 0.000 1.153 279 P CA 0.668 63.783 63.100 0.024 0.000 0.777 279 P CB 0.418 32.136 31.700 0.030 0.000 0.794 280 L N -1.364 119.871 121.223 0.020 0.000 2.131 280 L HA -0.032 4.309 4.340 0.001 0.000 0.206 280 L C 2.270 179.077 176.870 -0.104 0.000 1.087 280 L CA 1.247 56.123 54.840 0.059 0.000 0.767 280 L CB -0.877 41.283 42.059 0.168 0.000 0.917 280 L HN -0.036 nan 8.230 nan 0.000 0.441 281 A N -0.095 122.435 122.820 -0.484 0.000 1.858 281 A HA -0.170 4.151 4.320 0.001 0.000 0.216 281 A C 2.276 179.604 177.584 -0.427 0.000 1.190 281 A CA 1.737 53.190 52.037 -0.975 0.000 0.617 281 A CB -0.903 17.521 19.000 -0.960 0.000 0.827 281 A HN 0.165 nan 8.150 nan 0.000 0.443 282 V N 1.523 121.315 119.914 -0.204 0.000 2.250 282 V HA -0.360 3.761 4.120 0.001 0.000 0.250 282 V C 2.537 178.646 176.094 0.025 0.000 1.060 282 V CA 2.617 64.913 62.300 -0.007 0.000 1.030 282 V CB -0.862 31.024 31.823 0.105 0.000 0.643 282 V HN 0.836 nan 8.190 nan 0.000 0.445 283 D N -0.455 119.951 120.400 0.009 0.000 2.149 283 D HA -0.211 4.430 4.640 0.001 0.000 0.198 283 D C 2.167 178.464 176.300 -0.005 0.000 0.990 283 D CA 1.802 55.823 54.000 0.035 0.000 0.839 283 D CB 0.053 40.916 40.800 0.106 0.000 0.948 283 D HN 0.379 nan 8.370 nan 0.000 0.460 284 L N 0.955 122.087 121.223 -0.153 0.000 1.976 284 L HA -0.121 4.219 4.340 0.001 0.000 0.209 284 L C 2.658 179.425 176.870 -0.171 0.000 1.071 284 L CA 1.353 55.947 54.840 -0.410 0.000 0.746 284 L CB -0.882 40.757 42.059 -0.701 0.000 0.890 284 L HN 0.070 nan 8.230 nan 0.000 0.432 285 L N -0.385 120.759 121.223 -0.131 0.000 2.051 285 L HA -0.281 4.059 4.340 0.001 0.000 0.214 285 L C 2.645 179.657 176.870 0.238 0.000 1.076 285 L CA 1.625 56.462 54.840 -0.004 0.000 0.758 285 L CB -0.755 41.264 42.059 -0.066 0.000 0.890 285 L HN 0.454 nan 8.230 nan 0.000 0.433 286 E N 0.164 120.471 120.200 0.180 0.000 2.204 286 E HA -0.204 4.147 4.350 0.001 0.000 0.195 286 E C 1.898 178.470 176.600 -0.047 0.000 0.990 286 E CA 1.009 57.331 56.400 -0.131 0.000 0.821 286 E CB 0.022 29.510 29.700 -0.354 0.000 0.750 286 E HN 0.588 nan 8.360 nan 0.000 0.477 287 K N -0.539 119.861 120.400 0.001 0.000 2.400 287 K HA 0.142 4.463 4.320 0.001 0.000 0.194 287 K C 1.948 178.589 176.600 0.069 0.000 1.033 287 K CA 0.311 56.615 56.287 0.028 0.000 1.021 287 K CB 0.291 32.807 32.500 0.027 0.000 0.808 287 K HN 0.117 nan 8.250 nan 0.000 0.505 288 M N 0.526 120.166 119.600 0.067 0.000 2.544 288 M HA 0.095 4.576 4.480 0.001 0.000 0.251 288 M C 0.916 177.264 176.300 0.079 0.000 1.189 288 M CA 0.571 55.915 55.300 0.073 0.000 1.218 288 M CB -0.133 32.474 32.600 0.011 0.000 1.259 288 M HN -0.066 nan 8.290 nan 0.000 0.495 289 L N 2.600 123.814 121.223 -0.015 0.000 2.450 289 L HA 0.118 4.459 4.340 0.001 0.000 0.256 289 L C -0.629 176.349 176.870 0.179 0.000 1.374 289 L CA -0.329 54.363 54.840 -0.247 0.000 1.210 289 L CB -0.851 41.048 42.059 -0.267 0.000 1.394 289 L HN 0.054 nan 8.230 nan 0.000 0.438 290 V N 1.638 121.785 119.914 0.390 0.000 2.769 290 V HA 0.168 4.288 4.120 0.001 0.000 0.312 290 V C 0.702 177.129 176.094 0.556 0.000 1.061 290 V CA -0.520 62.026 62.300 0.410 0.000 0.931 290 V CB 2.887 34.867 31.823 0.261 0.000 1.010 290 V HN 0.413 nan 8.190 nan 0.000 0.433 291 L N 2.260 123.700 121.223 0.362 0.000 2.072 291 L HA 0.120 4.461 4.340 0.001 0.000 0.205 291 L C 1.218 178.181 176.870 0.154 0.000 1.079 291 L CA 1.496 56.464 54.840 0.213 0.000 0.752 291 L CB -0.106 42.034 42.059 0.134 0.000 0.906 291 L HN 0.703 nan 8.230 nan 0.000 0.436 292 D N -1.071 119.430 120.400 0.169 0.000 2.416 292 D HA 0.003 4.643 4.640 0.001 0.000 0.240 292 D C 1.457 177.863 176.300 0.177 0.000 1.250 292 D CA 0.575 54.668 54.000 0.155 0.000 0.967 292 D CB 0.785 41.661 40.800 0.127 0.000 1.059 292 D HN 0.316 nan 8.370 nan 0.000 0.512 293 S N 2.294 118.109 115.700 0.192 0.000 2.440 293 S HA -0.219 4.252 4.470 0.001 0.000 0.240 293 S C 1.163 175.868 174.600 0.175 0.000 1.014 293 S CA 0.816 59.140 58.200 0.207 0.000 0.980 293 S CB 0.093 63.433 63.200 0.233 0.000 0.775 293 S HN 0.337 nan 8.310 nan 0.000 0.499 294 D N 1.210 121.699 120.400 0.149 0.000 2.355 294 D HA 0.159 4.800 4.640 0.001 0.000 0.218 294 D C 1.452 177.814 176.300 0.104 0.000 1.004 294 D CA 0.640 54.707 54.000 0.112 0.000 0.880 294 D CB 0.064 40.915 40.800 0.086 0.000 0.911 294 D HN 0.577 nan 8.370 nan 0.000 0.528 295 K N -0.258 120.213 120.400 0.119 0.000 2.402 295 K HA 0.181 4.502 4.320 0.001 0.000 0.203 295 K C 0.584 177.256 176.600 0.120 0.000 1.077 295 K CA -0.288 56.063 56.287 0.107 0.000 1.051 295 K CB 1.336 33.897 32.500 0.100 0.000 0.907 295 K HN -0.051 nan 8.250 nan 0.000 0.554 296 R N 1.209 121.798 120.500 0.148 0.000 2.774 296 R HA 0.162 4.503 4.340 0.001 0.000 0.269 296 R C 0.325 176.705 176.300 0.132 0.000 1.068 296 R CA -0.135 56.061 56.100 0.159 0.000 1.180 296 R CB 0.592 31.017 30.300 0.208 0.000 1.077 296 R HN 0.082 nan 8.270 nan 0.000 0.513 297 I N 1.345 121.989 120.570 0.123 0.000 2.474 297 I HA 0.003 4.174 4.170 0.001 0.000 0.287 297 I C 0.892 177.081 176.117 0.121 0.000 1.048 297 I CA -0.037 61.330 61.300 0.111 0.000 1.383 297 I CB 1.201 39.260 38.000 0.098 0.000 1.412 297 I HN 0.736 nan 8.210 nan 0.000 0.531 298 T N 4.027 118.652 114.554 0.117 0.000 2.748 298 T HA 0.253 4.603 4.350 0.001 0.000 0.304 298 T C 1.167 175.934 174.700 0.112 0.000 1.041 298 T CA 0.099 62.278 62.100 0.130 0.000 1.033 298 T CB 1.286 70.225 68.868 0.118 0.000 0.995 298 T HN 0.756 nan 8.240 nan 0.000 0.536 299 A N 1.663 124.550 122.820 0.112 0.000 1.845 299 A HA 0.217 4.538 4.320 0.001 0.000 0.215 299 A C 2.808 180.404 177.584 0.020 0.000 1.195 299 A CA 2.091 54.141 52.037 0.021 0.000 0.616 299 A CB -1.716 17.247 19.000 -0.061 0.000 0.832 299 A HN 1.430 nan 8.150 nan 0.000 0.443 300 A N -0.636 122.213 122.820 0.048 0.000 1.915 300 A HA -0.334 3.986 4.320 0.001 0.000 0.220 300 A C 2.139 179.769 177.584 0.076 0.000 1.198 300 A CA 2.168 54.244 52.037 0.064 0.000 0.647 300 A CB -0.822 18.229 19.000 0.085 0.000 0.825 300 A HN 0.704 nan 8.150 nan 0.000 0.456 301 Q N -1.015 118.837 119.800 0.087 0.000 2.030 301 Q HA -0.109 4.231 4.340 0.001 0.000 0.204 301 Q C 2.401 178.476 176.000 0.125 0.000 0.986 301 Q CA 1.492 57.355 55.803 0.100 0.000 0.843 301 Q CB -0.432 28.369 28.738 0.104 0.000 0.904 301 Q HN 0.694 nan 8.270 nan 0.000 0.420 302 A N 0.689 123.587 122.820 0.129 0.000 2.186 302 A HA -0.133 4.188 4.320 0.001 0.000 0.219 302 A C 1.944 179.703 177.584 0.291 0.000 1.159 302 A CA 0.880 53.038 52.037 0.203 0.000 0.680 302 A CB -0.519 18.571 19.000 0.150 0.000 0.787 302 A HN 0.296 nan 8.150 nan 0.000 0.467 303 L N -1.454 119.842 121.223 0.121 0.000 2.131 303 L HA -0.093 4.248 4.340 0.001 0.000 0.206 303 L C 2.743 179.557 176.870 -0.092 0.000 1.087 303 L CA 1.075 55.958 54.840 0.072 0.000 0.767 303 L CB -0.381 41.697 42.059 0.032 0.000 0.917 303 L HN 0.441 nan 8.230 nan 0.000 0.441 304 A N -2.008 120.710 122.820 -0.171 0.000 2.238 304 A HA -0.078 4.242 4.320 0.001 0.000 0.208 304 A C 0.977 178.560 177.584 -0.002 0.000 1.177 304 A CA -0.064 51.778 52.037 -0.324 0.000 0.804 304 A CB -0.749 18.200 19.000 -0.086 0.000 0.823 304 A HN 0.352 nan 8.150 nan 0.000 0.482 305 H N -0.216 118.908 119.070 0.089 0.000 2.790 305 H HA 0.303 4.859 4.556 0.001 0.000 0.358 305 H C 1.500 176.885 175.328 0.096 0.000 1.103 305 H CA 0.364 56.485 56.048 0.121 0.000 1.426 305 H CB 1.066 30.942 29.762 0.189 0.000 1.424 305 H HN 0.181 nan 8.280 nan 0.000 0.599 306 A N 5.076 127.624 122.820 -0.455 0.000 1.852 306 A HA -0.325 3.996 4.320 0.001 0.000 0.217 306 A C 2.073 179.634 177.584 -0.038 0.000 1.215 306 A CA 1.906 53.801 52.037 -0.237 0.000 0.641 306 A CB -1.524 17.276 19.000 -0.334 0.000 0.838 306 A HN 0.911 nan 8.150 nan 0.000 0.450 307 Y N -0.287 119.928 120.300 -0.140 0.000 2.240 307 Y HA -0.290 4.261 4.550 0.001 0.000 0.278 307 Y C 0.972 176.664 175.900 -0.346 0.000 1.247 307 Y CA 2.078 60.012 58.100 -0.277 0.000 1.183 307 Y CB -0.506 37.662 38.460 -0.486 0.000 0.956 307 Y HN 0.313 nan 8.280 nan 0.000 0.533 308 F N -1.707 118.380 119.950 0.228 0.000 2.772 308 F HA 0.468 4.996 4.527 0.001 0.000 0.302 308 F C 1.589 177.448 175.800 0.098 0.000 1.136 308 F CA 0.041 58.136 58.000 0.160 0.000 1.322 308 F CB -0.774 38.428 39.000 0.337 0.000 0.967 308 F HN 0.023 nan 8.300 nan 0.000 0.513 309 A N -0.275 122.618 122.820 0.122 0.000 1.969 309 A HA -0.117 4.204 4.320 0.001 0.000 0.218 309 A C 2.066 179.651 177.584 0.002 0.000 1.169 309 A CA 1.210 53.299 52.037 0.087 0.000 0.635 309 A CB -0.218 18.795 19.000 0.022 0.000 0.810 309 A HN 0.275 nan 8.150 nan 0.000 0.445 310 Q N -1.946 117.775 119.800 -0.132 0.000 2.373 310 Q HA 0.067 4.408 4.340 0.001 0.000 0.206 310 Q C 0.067 175.753 176.000 -0.523 0.000 0.942 310 Q CA 0.598 56.207 55.803 -0.323 0.000 0.953 310 Q CB 0.050 28.529 28.738 -0.433 0.000 1.022 310 Q HN 0.883 nan 8.270 nan 0.000 0.502 311 Y N -2.561 117.649 120.300 -0.150 0.000 2.550 311 Y HA 0.078 4.628 4.550 0.001 0.000 0.275 311 Y C 0.970 176.638 175.900 -0.387 0.000 1.148 311 Y CA -0.759 57.122 58.100 -0.365 0.000 1.200 311 Y CB -0.081 37.977 38.460 -0.670 0.000 1.299 311 Y HN 0.156 nan 8.280 nan 0.000 0.509 312 H N 1.777 120.787 119.070 -0.100 0.000 2.942 312 H HA 0.218 4.775 4.556 0.001 0.000 0.384 312 H C -0.428 174.971 175.328 0.118 0.000 1.438 312 H CA 1.267 57.387 56.048 0.121 0.000 1.453 312 H CB 0.353 30.232 29.762 0.195 0.000 1.451 312 H HN 0.195 nan 8.280 nan 0.000 0.604 313 D N 1.920 122.002 120.400 -0.531 0.000 2.969 313 D HA 0.017 4.658 4.640 0.001 0.000 0.127 313 D C -2.422 173.681 176.300 -0.330 0.000 0.974 313 D CA -0.703 53.085 54.000 -0.354 0.000 1.703 313 D CB 0.001 40.769 40.800 -0.054 0.000 1.540 313 D HN 0.279 nan 8.370 nan 0.000 0.821 314 P HA -0.096 nan 4.420 nan 0.000 0.216 314 P C 0.787 178.084 177.300 -0.005 0.000 1.153 314 P CA 1.061 64.107 63.100 -0.090 0.000 0.858 314 P CB 0.253 31.939 31.700 -0.023 0.000 0.789 315 D N -1.326 119.057 120.400 -0.028 0.000 2.378 315 D HA -0.102 4.539 4.640 0.001 0.000 0.222 315 D C 0.324 176.632 176.300 0.013 0.000 0.980 315 D CA 1.068 55.068 54.000 0.001 0.000 0.907 315 D CB -0.269 40.527 40.800 -0.006 0.000 0.899 315 D HN 0.233 nan 8.370 nan 0.000 0.527 316 D N 0.467 120.880 120.400 0.021 0.000 2.861 316 D HA 0.130 4.771 4.640 0.001 0.000 0.357 316 D C -0.863 175.480 176.300 0.071 0.000 1.250 316 D CA -0.238 53.782 54.000 0.033 0.000 0.802 316 D CB -0.058 40.760 40.800 0.029 0.000 1.141 316 D HN -0.099 nan 8.370 nan 0.000 0.489 317 E N 1.427 121.679 120.200 0.088 0.000 3.428 317 E HA 0.176 4.527 4.350 0.001 0.000 0.286 317 E C -2.484 174.204 176.600 0.146 0.000 1.204 317 E CA -1.308 55.168 56.400 0.126 0.000 1.015 317 E CB 1.396 31.193 29.700 0.161 0.000 1.370 317 E HN 0.231 nan 8.360 nan 0.000 0.391 318 P HA 0.029 nan 4.420 nan 0.000 0.271 318 P C -0.016 177.475 177.300 0.319 0.000 1.233 318 P CA -0.249 62.967 63.100 0.193 0.000 0.789 318 P CB 0.917 32.698 31.700 0.134 0.000 0.951 319 V N -2.381 117.700 119.914 0.279 0.000 2.769 319 V HA 0.834 4.954 4.120 0.001 0.000 0.312 319 V C 0.156 176.387 176.094 0.229 0.000 1.058 319 V CA -1.349 61.090 62.300 0.232 0.000 0.952 319 V CB 0.905 32.796 31.823 0.114 0.000 1.019 319 V HN 0.767 nan 8.190 nan 0.000 0.445 320 A N 1.839 124.542 122.820 -0.194 0.000 2.346 320 A HA 0.390 4.711 4.320 0.001 0.000 0.252 320 A C 0.243 177.808 177.584 -0.031 0.000 1.089 320 A CA -0.252 51.545 52.037 -0.399 0.000 0.797 320 A CB -0.100 18.336 19.000 -0.940 0.000 1.047 320 A HN 0.984 nan 8.150 nan 0.000 0.494 321 D N 0.368 120.776 120.400 0.013 0.000 2.377 321 D HA 0.335 4.976 4.640 0.001 0.000 0.245 321 D C -2.141 174.305 176.300 0.244 0.000 1.196 321 D CA -0.638 53.432 54.000 0.116 0.000 0.962 321 D CB 0.234 41.097 40.800 0.106 0.000 1.127 321 D HN 0.212 nan 8.370 nan 0.000 0.471 322 P HA 0.019 nan 4.420 nan 0.000 0.270 322 P C -0.721 176.746 177.300 0.278 0.000 1.223 322 P CA 0.188 63.409 63.100 0.201 0.000 0.785 322 P CB 0.267 32.045 31.700 0.130 0.000 0.923 323 Y N 1.339 121.611 120.300 -0.046 0.000 2.327 323 Y HA 0.246 4.797 4.550 0.001 0.000 0.325 323 Y C -0.703 175.122 175.900 -0.126 0.000 0.999 323 Y CA -1.700 56.231 58.100 -0.282 0.000 1.195 323 Y CB 0.678 38.883 38.460 -0.425 0.000 1.132 323 Y HN 0.221 nan 8.280 nan 0.000 0.455 324 D N 5.116 125.389 120.400 -0.212 0.000 2.402 324 D HA 0.107 4.747 4.640 0.001 0.000 0.235 324 D C -0.116 175.972 176.300 -0.353 0.000 1.226 324 D CA 0.203 54.081 54.000 -0.203 0.000 0.918 324 D CB 0.696 41.472 40.800 -0.039 0.000 1.043 324 D HN 0.760 nan 8.370 nan 0.000 0.506 325 Q N 1.730 121.284 119.800 -0.410 0.000 2.212 325 Q HA 0.030 4.370 4.340 0.001 0.000 0.213 325 Q C 1.638 177.458 176.000 -0.300 0.000 0.874 325 Q CA -0.201 55.361 55.803 -0.402 0.000 0.965 325 Q CB 0.261 28.685 28.738 -0.524 0.000 1.074 325 Q HN 0.427 nan 8.270 nan 0.000 0.473 326 S N 1.171 116.801 115.700 -0.117 0.000 2.420 326 S HA -0.256 4.215 4.470 0.001 0.000 0.237 326 S C 1.794 176.395 174.600 0.002 0.000 1.023 326 S CA 1.306 59.472 58.200 -0.056 0.000 0.991 326 S CB -0.653 62.550 63.200 0.006 0.000 0.792 326 S HN 0.644 nan 8.310 nan 0.000 0.488 327 F N 2.573 122.573 119.950 0.084 0.000 2.154 327 F HA -0.022 4.506 4.527 0.002 0.000 0.301 327 F C 2.040 178.001 175.800 0.270 0.000 1.087 327 F CA 1.532 59.676 58.000 0.240 0.000 1.274 327 F CB -0.888 38.379 39.000 0.445 0.000 1.009 327 F HN 0.161 nan 8.300 nan 0.000 0.485 328 E N 0.838 120.565 120.200 -0.788 0.000 2.209 328 E HA -0.198 4.153 4.350 0.001 0.000 0.196 328 E C 2.373 178.903 176.600 -0.116 0.000 0.993 328 E CA 1.436 57.502 56.400 -0.555 0.000 0.819 328 E CB -0.553 28.755 29.700 -0.654 0.000 0.745 328 E HN 0.660 nan 8.360 nan 0.000 0.477 329 S N 0.152 115.813 115.700 -0.066 0.000 2.527 329 S HA 0.008 4.479 4.470 0.001 0.000 0.222 329 S C 1.085 175.727 174.600 0.071 0.000 0.985 329 S CA -0.171 58.027 58.200 -0.003 0.000 0.921 329 S CB 0.170 63.355 63.200 -0.025 0.000 0.772 329 S HN -0.033 nan 8.310 nan 0.000 0.529 330 R N 1.235 121.833 120.500 0.163 0.000 2.500 330 R HA 0.424 4.765 4.340 0.001 0.000 0.275 330 R C -1.130 175.310 176.300 0.233 0.000 1.051 330 R CA -0.160 56.027 56.100 0.145 0.000 1.088 330 R CB 0.638 30.980 30.300 0.071 0.000 1.063 330 R HN 0.130 nan 8.270 nan 0.000 0.511 331 D N 3.584 124.041 120.400 0.094 0.000 2.404 331 D HA 0.223 4.864 4.640 0.001 0.000 0.267 331 D C -0.820 175.472 176.300 -0.014 0.000 1.194 331 D CA -0.239 53.841 54.000 0.133 0.000 0.910 331 D CB 0.274 41.124 40.800 0.084 0.000 1.090 331 D HN 0.326 nan 8.370 nan 0.000 0.511 332 L N 0.751 121.886 121.223 -0.146 0.000 2.492 332 L HA 0.612 4.953 4.340 0.001 0.000 0.263 332 L C 0.059 176.818 176.870 -0.184 0.000 1.062 332 L CA -1.271 53.303 54.840 -0.442 0.000 0.817 332 L CB 0.588 41.940 42.059 -1.179 0.000 1.441 332 L HN 0.055 nan 8.230 nan 0.000 0.493 333 L N 0.215 121.314 121.223 -0.208 0.000 2.331 333 L HA 0.346 4.687 4.340 0.001 0.000 0.275 333 L C 1.255 178.149 176.870 0.041 0.000 1.022 333 L CA -0.322 54.501 54.840 -0.028 0.000 0.812 333 L CB 1.417 43.446 42.059 -0.049 0.000 1.257 333 L HN 0.473 nan 8.230 nan 0.000 0.435 334 I N 0.514 121.167 120.570 0.139 0.000 2.178 334 I HA -0.425 3.746 4.170 0.001 0.000 0.243 334 I C 1.408 177.567 176.117 0.070 0.000 1.019 334 I CA 1.800 63.198 61.300 0.163 0.000 1.294 334 I CB -0.235 37.829 38.000 0.107 0.000 0.996 334 I HN 0.827 nan 8.210 nan 0.000 0.415 335 D N 0.264 120.656 120.400 -0.013 0.000 2.144 335 D HA -0.127 4.514 4.640 0.001 0.000 0.200 335 D C 2.169 178.409 176.300 -0.100 0.000 0.978 335 D CA 0.944 54.898 54.000 -0.078 0.000 0.833 335 D CB -0.172 40.584 40.800 -0.073 0.000 0.961 335 D HN 0.436 nan 8.370 nan 0.000 0.470 336 E N -0.541 119.584 120.200 -0.125 0.000 2.051 336 E HA -0.162 4.189 4.350 0.001 0.000 0.192 336 E C 2.118 178.584 176.600 -0.223 0.000 0.991 336 E CA 0.782 57.048 56.400 -0.223 0.000 0.799 336 E CB -0.130 29.352 29.700 -0.363 0.000 0.748 336 E HN 0.439 nan 8.360 nan 0.000 0.449 337 W N 1.205 122.423 121.300 -0.137 0.000 2.379 337 W HA -0.141 4.520 4.660 0.001 0.000 0.307 337 W C 2.561 178.983 176.519 -0.161 0.000 1.200 337 W CA 0.745 57.990 57.345 -0.167 0.000 1.297 337 W CB -0.013 29.416 29.460 -0.051 0.000 1.140 337 W HN 0.001 nan 8.180 nan 0.000 0.507 338 K N 0.406 120.790 120.400 -0.028 0.000 2.044 338 K HA -0.259 4.062 4.320 0.001 0.000 0.210 338 K C 2.252 178.771 176.600 -0.135 0.000 1.049 338 K CA 2.067 58.042 56.287 -0.521 0.000 0.927 338 K CB -0.641 31.371 32.500 -0.814 0.000 0.713 338 K HN -0.035 nan 8.250 nan 0.000 0.443 339 S N 0.102 115.769 115.700 -0.055 0.000 2.368 339 S HA -0.079 4.391 4.470 0.001 0.000 0.225 339 S C 1.896 176.559 174.600 0.105 0.000 1.030 339 S CA 1.200 59.427 58.200 0.045 0.000 0.999 339 S CB -0.321 62.870 63.200 -0.015 0.000 0.844 339 S HN 0.395 nan 8.310 nan 0.000 0.459 340 L N 0.793 122.034 121.223 0.030 0.000 2.013 340 L HA -0.149 4.192 4.340 0.001 0.000 0.212 340 L C 2.787 179.804 176.870 0.245 0.000 1.073 340 L CA 1.836 56.692 54.840 0.028 0.000 0.753 340 L CB -1.167 40.713 42.059 -0.298 0.000 0.890 340 L HN 0.366 nan 8.230 nan 0.000 0.432 341 T N -1.453 113.314 114.554 0.354 0.000 2.684 341 T HA -0.273 4.078 4.350 0.001 0.000 0.267 341 T C 1.669 176.566 174.700 0.329 0.000 1.036 341 T CA 1.584 63.977 62.100 0.487 0.000 1.148 341 T CB -0.445 68.819 68.868 0.659 0.000 0.863 341 T HN 0.279 nan 8.240 nan 0.000 0.436 342 Y N 2.626 122.979 120.300 0.088 0.000 2.097 342 Y HA -0.210 4.341 4.550 0.001 0.000 0.282 342 Y C 2.113 177.904 175.900 -0.181 0.000 1.152 342 Y CA 1.447 59.291 58.100 -0.428 0.000 1.136 342 Y CB -0.672 37.515 38.460 -0.456 0.000 0.975 342 Y HN 0.189 nan 8.280 nan 0.000 0.498 343 D N -0.062 120.314 120.400 -0.040 0.000 2.158 343 D HA -0.182 4.459 4.640 0.001 0.000 0.197 343 D C 2.013 178.287 176.300 -0.044 0.000 0.995 343 D CA 1.499 55.456 54.000 -0.071 0.000 0.846 343 D CB -0.139 40.683 40.800 0.037 0.000 0.941 343 D HN 0.467 nan 8.370 nan 0.000 0.456 344 E N 0.400 120.631 120.200 0.052 0.000 2.072 344 E HA -0.068 4.282 4.350 0.001 0.000 0.190 344 E C 2.501 179.124 176.600 0.038 0.000 0.982 344 E CA 0.188 56.636 56.400 0.080 0.000 0.803 344 E CB -0.142 29.637 29.700 0.132 0.000 0.755 344 E HN 0.143 nan 8.360 nan 0.000 0.453 345 V N 2.473 122.370 119.914 -0.028 0.000 2.261 345 V HA -0.244 3.877 4.120 0.001 0.000 0.246 345 V C 2.450 178.510 176.094 -0.058 0.000 1.047 345 V CA 1.933 64.206 62.300 -0.045 0.000 1.015 345 V CB -0.756 31.001 31.823 -0.110 0.000 0.642 345 V HN 0.347 nan 8.190 nan 0.000 0.446 346 I N -0.172 120.246 120.570 -0.253 0.000 3.334 346 I HA 0.014 4.185 4.170 0.001 0.000 0.282 346 I C 1.905 177.974 176.117 -0.080 0.000 1.313 346 I CA 1.327 62.496 61.300 -0.220 0.000 1.396 346 I CB -0.427 37.308 38.000 -0.443 0.000 1.054 346 I HN 0.353 nan 8.210 nan 0.000 0.495 347 S N 0.122 115.815 115.700 -0.012 0.000 2.539 347 S HA 0.192 4.663 4.470 0.001 0.000 0.221 347 S C 0.413 175.070 174.600 0.095 0.000 0.987 347 S CA -0.684 57.534 58.200 0.030 0.000 0.929 347 S CB -0.368 62.854 63.200 0.036 0.000 0.832 347 S HN 0.398 nan 8.310 nan 0.000 0.492 348 F N 2.871 122.815 119.950 -0.010 0.000 2.484 348 F HA 0.540 5.068 4.527 0.001 0.000 0.360 348 F C -0.485 175.328 175.800 0.021 0.000 1.101 348 F CA -0.605 57.404 58.000 0.016 0.000 1.251 348 F CB 1.173 40.190 39.000 0.029 0.000 1.132 348 F HN -0.043 nan 8.300 nan 0.000 0.570 349 V N 8.202 127.601 119.914 -0.859 0.000 2.320 349 V HA 0.240 4.361 4.120 0.001 0.000 0.268 349 V C -1.987 173.546 176.094 -0.934 0.000 1.021 349 V CA -1.617 60.270 62.300 -0.690 0.000 0.813 349 V CB 0.287 31.930 31.823 -0.301 0.000 1.054 349 V HN 0.747 nan 8.190 nan 0.000 0.444 350 P HA -0.010 nan 4.420 nan 0.000 0.270 350 P C -2.398 174.758 177.300 -0.240 0.000 1.181 350 P CA -0.050 62.743 63.100 -0.512 0.000 0.767 350 P CB 0.068 31.696 31.700 -0.120 0.000 0.799 351 P HA 0.462 nan 4.420 nan 0.000 0.302 351 P C -2.567 174.722 177.300 -0.018 0.000 1.307 351 P CA -1.526 61.557 63.100 -0.029 0.000 0.754 351 P CB -0.649 31.073 31.700 0.036 0.000 1.298 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 352 P CB 0.000 31.691 31.700 -0.015 0.000 0.726