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 1owh_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RHRXGXGSVT YVXcXGGSLX MXSPXCXWVI DATA SEQUENCE SATHcFIDYP KKEXDXYIVY LGRSXRXLNS NTQGEMKFEV ENLILHKDYS DATA SEQUENCE ADTLAHHNDI ALLKIRSKEG RCAQPSRTIQ TICLPSMYND PQFGTScEIT DATA SEQUENCE GFGKEQSTDY LYPEQXLKMT VVKLISHREc QQPHYYGSEV TTKMLcAADP DATA SEQUENCE QWKTDScQGD SGGPLVcSLQ GRMTLTGIVS WGRGcALKDK PGVYTRVSHF DATA SEQUENCE LPWIRSHT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.049 176.117 -0.113 0.000 1.063 1 I CA 0.000 61.228 61.300 -0.120 0.000 1.566 1 I CB 0.000 37.900 38.000 -0.167 0.000 1.214 2 I N 4.651 125.179 120.570 -0.069 0.000 2.441 2 I HA 0.480 4.645 4.170 -0.009 0.000 0.287 2 I C 1.325 177.399 176.117 -0.072 0.000 1.049 2 I CA 0.957 62.225 61.300 -0.053 0.000 1.381 2 I CB 0.301 38.294 38.000 -0.012 0.000 1.409 2 I HN 0.902 nan 8.210 nan 0.000 0.523 3 G N 4.738 113.485 108.800 -0.088 0.000 2.569 3 G HA2 0.108 4.062 3.960 -0.009 0.000 0.259 3 G HA3 0.108 4.062 3.960 -0.009 0.000 0.259 3 G C 0.422 175.225 174.900 -0.162 0.000 1.263 3 G CA 0.159 45.197 45.100 -0.103 0.000 0.928 3 G HN 1.685 nan 8.290 nan 0.000 0.572 4 G N -0.749 107.968 108.800 -0.140 0.000 2.539 4 G HA2 0.338 4.293 3.960 -0.009 0.000 0.256 4 G HA3 0.338 4.293 3.960 -0.009 0.000 0.256 4 G C 0.021 174.787 174.900 -0.222 0.000 1.233 4 G CA 1.518 46.520 45.100 -0.164 0.000 0.936 4 G HN 2.535 nan 8.290 nan 0.000 0.571 5 E N -1.390 118.652 120.200 -0.263 0.000 2.408 5 E HA 0.676 5.020 4.350 -0.009 0.000 0.275 5 E C -0.932 175.450 176.600 -0.363 0.000 0.935 5 E CA -1.226 55.011 56.400 -0.272 0.000 0.775 5 E CB 1.290 30.919 29.700 -0.118 0.000 1.277 5 E HN 0.424 nan 8.360 nan 0.000 0.455 6 F N 0.811 120.719 119.950 -0.069 0.000 2.450 6 F HA 0.361 4.883 4.527 -0.009 0.000 0.339 6 F C 1.103 176.846 175.800 -0.095 0.000 1.146 6 F CA 0.820 58.770 58.000 -0.084 0.000 1.267 6 F CB 1.673 40.638 39.000 -0.057 0.000 1.178 6 F HN 0.548 nan 8.300 nan 0.000 0.585 7 T N -0.140 114.454 114.554 0.067 0.000 2.645 7 T HA 0.613 4.957 4.350 -0.009 0.000 0.300 7 T C -0.770 173.911 174.700 -0.031 0.000 1.210 7 T CA -0.297 61.791 62.100 -0.021 0.000 1.034 7 T CB 1.274 70.079 68.868 -0.105 0.000 1.537 7 T HN 0.789 nan 8.240 nan 0.000 0.492 8 T N -0.551 113.969 114.554 -0.056 0.000 2.864 8 T HA 0.555 4.900 4.350 -0.009 0.000 0.289 8 T C 0.896 175.549 174.700 -0.078 0.000 1.082 8 T CA -0.603 61.471 62.100 -0.043 0.000 1.009 8 T CB 1.051 69.910 68.868 -0.014 0.000 1.234 8 T HN 0.380 nan 8.240 nan 0.000 0.526 9 I N 1.403 121.948 120.570 -0.042 0.000 2.614 9 I HA -0.039 4.125 4.170 -0.009 0.000 0.258 9 I C 2.423 178.484 176.117 -0.092 0.000 1.189 9 I CA 1.347 62.613 61.300 -0.056 0.000 1.462 9 I CB -0.654 37.370 38.000 0.041 0.000 1.092 9 I HN 0.883 nan 8.210 nan 0.000 0.442 10 E N -0.666 119.498 120.200 -0.061 0.000 2.268 10 E HA -0.228 4.116 4.350 -0.009 0.000 0.195 10 E C 1.373 177.915 176.600 -0.097 0.000 0.995 10 E CA 1.623 57.989 56.400 -0.057 0.000 0.836 10 E CB -0.719 28.967 29.700 -0.023 0.000 0.763 10 E HN 0.620 nan 8.360 nan 0.000 0.491 11 N N -0.208 118.418 118.700 -0.123 0.000 2.422 11 N HA 0.003 4.737 4.740 -0.009 0.000 0.181 11 N C -0.091 175.241 175.510 -0.296 0.000 1.080 11 N CA 0.210 53.178 53.050 -0.138 0.000 0.893 11 N CB 0.428 38.858 38.487 -0.096 0.000 0.973 11 N HN 0.022 nan 8.380 nan 0.000 0.456 12 Q N -0.298 119.218 119.800 -0.473 0.000 3.394 12 Q HA 0.174 4.509 4.340 -0.009 0.000 0.285 12 Q C -2.202 173.215 176.000 -0.972 0.000 0.866 12 Q CA -1.227 53.990 55.803 -0.976 0.000 0.844 12 Q CB 1.683 30.053 28.738 -0.613 0.000 1.472 12 Q HN 0.117 nan 8.270 nan 0.000 0.401 13 P HA -0.062 nan 4.420 nan 0.000 0.245 13 P C 0.118 177.336 177.300 -0.135 0.000 1.212 13 P CA 0.311 63.229 63.100 -0.304 0.000 0.774 13 P CB 0.002 31.637 31.700 -0.109 0.000 0.999 14 W N -2.018 119.368 121.300 0.144 0.000 3.256 14 W HA 0.325 4.980 4.660 -0.008 0.000 0.269 14 W C 0.303 176.923 176.519 0.168 0.000 1.310 14 W CA -0.967 56.457 57.345 0.131 0.000 1.673 14 W CB -1.400 28.125 29.460 0.107 0.000 1.115 14 W HN -0.268 nan 8.180 nan 0.000 0.686 15 F N 3.032 122.887 119.950 -0.158 0.000 2.467 15 F HA 0.536 5.057 4.527 -0.009 0.000 0.362 15 F C 0.275 176.154 175.800 0.133 0.000 1.090 15 F CA -1.480 56.538 58.000 0.030 0.000 1.202 15 F CB 0.566 39.515 39.000 -0.086 0.000 1.113 15 F HN -0.022 nan 8.300 nan 0.000 0.541 16 A N 5.421 127.863 122.820 -0.630 0.000 2.288 16 A HA 0.778 5.092 4.320 -0.009 0.000 0.320 16 A C -0.795 176.446 177.584 -0.570 0.000 1.217 16 A CA -0.369 51.437 52.037 -0.386 0.000 0.840 16 A CB 0.404 19.308 19.000 -0.161 0.000 1.179 16 A HN 1.100 nan 8.150 nan 0.000 0.504 17 A N 3.242 126.061 122.820 -0.000 0.000 2.252 17 A HA 0.658 4.972 4.320 -0.009 0.000 0.309 17 A C -0.374 177.396 177.584 0.310 0.000 1.285 17 A CA -0.253 51.989 52.037 0.342 0.000 0.900 17 A CB -0.179 19.250 19.000 0.715 0.000 1.157 17 A HN 0.733 nan 8.150 nan 0.000 0.536 18 I N 2.846 123.409 120.570 -0.012 0.000 2.406 18 I HA 0.442 4.606 4.170 -0.009 0.000 0.290 18 I C -1.001 175.031 176.117 -0.142 0.000 0.999 18 I CA -0.395 60.930 61.300 0.042 0.000 1.124 18 I CB 1.255 39.286 38.000 0.052 0.000 1.289 18 I HN 0.649 nan 8.210 nan 0.000 0.441 19 Y N 4.418 124.778 120.300 0.101 0.000 2.630 19 Y HA 0.683 5.227 4.550 -0.010 0.000 0.337 19 Y C -0.113 175.827 175.900 0.067 0.000 1.051 19 Y CA -0.995 57.148 58.100 0.073 0.000 1.121 19 Y CB 1.827 40.388 38.460 0.168 0.000 1.299 19 Y HN 0.428 nan 8.280 nan 0.000 0.498 20 R N 1.663 122.230 120.500 0.111 0.000 2.574 20 R HA 0.487 4.821 4.340 -0.009 0.000 0.288 20 R C -1.201 174.972 176.300 -0.211 0.000 1.004 20 R CA -0.971 54.991 56.100 -0.229 0.000 0.895 20 R CB 1.405 31.416 30.300 -0.482 0.000 1.191 20 R HN 0.865 nan 8.270 nan 0.000 0.444 21 R N 3.139 123.493 120.500 -0.243 0.000 2.349 21 R HA 0.294 4.629 4.340 -0.009 0.000 0.299 21 R C -1.118 175.047 176.300 -0.224 0.000 1.027 21 R CA -0.449 55.577 56.100 -0.124 0.000 0.958 21 R CB 0.980 31.230 30.300 -0.083 0.000 1.047 21 R HN 0.610 nan 8.270 nan 0.000 0.468 22 H N 1.370 120.384 119.070 -0.094 0.000 2.525 22 H HA 0.343 4.894 4.556 -0.009 0.000 0.340 22 H C 0.200 175.494 175.328 -0.056 0.000 1.168 22 H CA -0.589 55.403 56.048 -0.092 0.000 1.247 22 H CB 1.095 30.812 29.762 -0.075 0.000 1.568 22 H HN 0.516 nan 8.280 nan 0.000 0.536 28 S N 0.079 115.799 115.700 0.033 0.000 2.617 28 S HA 0.748 5.212 4.470 -0.009 0.000 0.269 28 S C -0.270 174.408 174.600 0.130 0.000 1.292 28 S CA -0.491 57.727 58.200 0.030 0.000 1.010 28 S CB 2.378 65.553 63.200 -0.041 0.000 0.944 28 S HN 0.541 nan 8.310 nan 0.000 0.536 29 V N 1.794 121.776 119.914 0.113 0.000 2.588 29 V HA 0.745 4.860 4.120 -0.009 0.000 0.304 29 V C 0.067 176.292 176.094 0.219 0.000 1.042 29 V CA -0.458 61.944 62.300 0.169 0.000 0.877 29 V CB 1.760 33.628 31.823 0.074 0.000 0.996 29 V HN 1.242 nan 8.190 nan 0.000 0.425 30 T N 0.966 115.707 114.554 0.311 0.000 2.906 30 T HA 0.608 4.952 4.350 -0.009 0.000 0.295 30 T C -0.935 173.966 174.700 0.336 0.000 1.075 30 T CA -0.689 61.587 62.100 0.294 0.000 1.005 30 T CB 1.601 70.599 68.868 0.216 0.000 1.136 30 T HN 0.447 nan 8.240 nan 0.000 0.498 31 Y N 1.487 121.831 120.300 0.074 0.000 2.359 31 Y HA 0.520 5.065 4.550 -0.009 0.000 0.330 31 Y C -0.172 175.710 175.900 -0.031 0.000 1.143 31 Y CA 0.109 58.095 58.100 -0.189 0.000 1.318 31 Y CB 0.523 38.821 38.460 -0.270 0.000 1.234 31 Y HN 0.642 nan 8.280 nan 0.000 0.522 37 G N -1.396 107.305 108.800 -0.165 0.000 2.650 37 G HA2 0.708 4.663 3.960 -0.009 0.000 0.295 37 G HA3 0.708 4.663 3.960 -0.009 0.000 0.295 37 G C -1.345 173.552 174.900 -0.005 0.000 1.397 37 G CA -0.002 45.080 45.100 -0.030 0.000 0.781 37 G HN 1.230 nan 8.290 nan 0.000 0.486 38 S N -0.626 115.128 115.700 0.091 0.000 2.557 38 S HA 0.575 5.039 4.470 -0.009 0.000 0.291 38 S C -0.400 174.286 174.600 0.142 0.000 1.116 38 S CA -0.443 57.870 58.200 0.188 0.000 0.992 38 S CB 1.820 65.145 63.200 0.210 0.000 1.028 38 S HN 0.722 nan 8.310 nan 0.000 0.484 49 V N 5.368 125.359 119.914 0.130 0.000 2.513 49 V HA 0.547 4.661 4.120 -0.009 0.000 0.299 49 V C -0.241 175.921 176.094 0.114 0.000 1.035 49 V CA -0.894 61.447 62.300 0.068 0.000 0.889 49 V CB 1.797 33.599 31.823 -0.034 0.000 0.988 49 V HN 0.486 nan 8.190 nan 0.000 0.440 50 I N 3.391 124.026 120.570 0.110 0.000 2.493 50 I HA 0.718 4.882 4.170 -0.009 0.000 0.298 50 I C 0.112 176.290 176.117 0.102 0.000 0.998 50 I CA 0.465 61.836 61.300 0.119 0.000 1.137 50 I CB 2.017 40.091 38.000 0.124 0.000 1.310 50 I HN 0.788 nan 8.210 nan 0.000 0.445 51 S N 4.357 120.122 115.700 0.109 0.000 3.287 51 S HA 0.814 5.279 4.470 -0.009 0.000 0.324 51 S C -1.533 173.105 174.600 0.064 0.000 1.205 51 S CA -0.158 58.108 58.200 0.109 0.000 1.020 51 S CB 1.200 64.522 63.200 0.204 0.000 1.398 51 S HN 0.762 nan 8.310 nan 0.000 0.679 52 A N 0.971 123.787 122.820 -0.006 0.000 2.318 52 A HA 0.605 4.920 4.320 -0.009 0.000 0.324 52 A C 0.756 178.243 177.584 -0.161 0.000 1.170 52 A CA -0.189 51.762 52.037 -0.143 0.000 0.810 52 A CB 0.750 19.543 19.000 -0.345 0.000 1.198 52 A HN 0.708 nan 8.150 nan 0.000 0.484 53 T N 1.194 115.674 114.554 -0.124 0.000 2.803 53 T HA -0.170 4.175 4.350 -0.009 0.000 0.269 53 T C 1.700 176.165 174.700 -0.391 0.000 1.052 53 T CA 2.090 64.084 62.100 -0.176 0.000 1.136 53 T CB -0.513 68.162 68.868 -0.320 0.000 0.864 53 T HN 0.899 nan 8.240 nan 0.000 0.467 54 H N -0.681 118.154 119.070 -0.392 0.000 2.489 54 H HA -0.015 4.535 4.556 -0.009 0.000 0.293 54 H C 1.902 177.054 175.328 -0.293 0.000 1.066 54 H CA 1.047 56.924 56.048 -0.286 0.000 1.305 54 H CB -0.870 28.874 29.762 -0.030 0.000 1.386 54 H HN 0.373 nan 8.280 nan 0.000 0.551 55 c N 0.354 118.519 118.600 -0.725 0.000 2.448 55 c HA 0.006 4.570 4.570 -0.009 0.000 0.280 55 c C 1.640 175.225 174.090 -0.842 0.000 1.398 55 c CA 0.388 56.188 56.329 -0.881 0.000 1.774 55 c CB -1.214 40.418 42.510 -1.463 0.000 1.888 55 c HN 0.533 nan 8.230 nan 0.000 0.519 56 F N -1.595 118.315 119.950 -0.066 0.000 2.789 56 F HA 0.296 4.818 4.527 -0.009 0.000 0.320 56 F C 1.666 177.492 175.800 0.043 0.000 1.079 56 F CA -0.417 57.580 58.000 -0.006 0.000 1.205 56 F CB -0.743 38.142 39.000 -0.191 0.000 1.046 56 F HN -0.034 nan 8.300 nan 0.000 0.586 57 I N 1.007 121.614 120.570 0.063 0.000 2.361 57 I HA -0.231 3.933 4.170 -0.009 0.000 0.251 57 I C 1.460 177.601 176.117 0.040 0.000 1.133 57 I CA 1.838 63.150 61.300 0.019 0.000 1.413 57 I CB -0.354 37.576 38.000 -0.116 0.000 1.073 57 I HN -0.054 nan 8.210 nan 0.000 0.424 58 D N -1.070 119.338 120.400 0.013 0.000 2.348 58 D HA 0.004 4.639 4.640 -0.009 0.000 0.211 58 D C -0.128 175.884 176.300 -0.480 0.000 0.998 58 D CA 0.817 54.692 54.000 -0.208 0.000 0.873 58 D CB 0.080 40.710 40.800 -0.284 0.000 0.925 58 D HN 0.411 nan 8.370 nan 0.000 0.524 59 Y N 0.031 120.420 120.300 0.148 0.000 2.477 59 Y HA 0.237 4.781 4.550 -0.010 0.000 0.340 59 Y C -1.967 174.089 175.900 0.260 0.000 0.987 59 Y CA -1.467 56.733 58.100 0.167 0.000 1.127 59 Y CB 1.546 40.098 38.460 0.153 0.000 1.139 59 Y HN -0.120 nan 8.280 nan 0.000 0.637 60 P HA 0.063 nan 4.420 nan 0.000 0.243 60 P C -0.362 177.060 177.300 0.202 0.000 1.668 60 P CA 0.100 63.333 63.100 0.221 0.000 0.898 60 P CB 0.128 31.903 31.700 0.126 0.000 1.637 61 K N 1.516 122.070 120.400 0.258 0.000 2.263 61 K HA 0.146 4.460 4.320 -0.009 0.000 0.272 61 K C 1.557 178.286 176.600 0.215 0.000 1.033 61 K CA -0.484 55.901 56.287 0.162 0.000 0.884 61 K CB 1.213 33.780 32.500 0.112 0.000 1.107 61 K HN 0.008 nan 8.250 nan 0.000 0.460 62 K N 1.225 121.712 120.400 0.144 0.000 2.209 62 K HA -0.108 4.206 4.320 -0.009 0.000 0.204 62 K C -0.116 176.576 176.600 0.153 0.000 1.048 62 K CA 1.034 57.409 56.287 0.148 0.000 0.940 62 K CB 0.104 32.623 32.500 0.031 0.000 0.729 62 K HN 0.357 nan 8.250 nan 0.000 0.451 68 I N 2.868 123.553 120.570 0.192 0.000 2.466 68 I HA 0.638 4.803 4.170 -0.009 0.000 0.289 68 I C -1.146 175.070 176.117 0.166 0.000 1.026 68 I CA -1.069 60.280 61.300 0.081 0.000 1.078 68 I CB 1.861 39.862 38.000 0.003 0.000 1.249 68 I HN 0.261 nan 8.210 nan 0.000 0.429 69 V N 6.541 126.501 119.914 0.077 0.000 2.495 69 V HA 0.417 4.531 4.120 -0.009 0.000 0.298 69 V C -1.032 175.159 176.094 0.162 0.000 1.031 69 V CA -0.661 61.745 62.300 0.176 0.000 0.871 69 V CB 1.692 33.577 31.823 0.104 0.000 0.988 69 V HN 0.418 nan 8.190 nan 0.000 0.432 70 Y N 4.524 125.010 120.300 0.311 0.000 2.377 70 Y HA 0.684 5.229 4.550 -0.009 0.000 0.339 70 Y C 0.039 176.105 175.900 0.277 0.000 1.011 70 Y CA -0.641 57.638 58.100 0.298 0.000 1.093 70 Y CB 1.727 40.355 38.460 0.279 0.000 1.201 70 Y HN 0.396 nan 8.280 nan 0.000 0.455 71 L N 1.558 123.062 121.223 0.469 0.000 2.346 71 L HA 0.611 4.945 4.340 -0.009 0.000 0.274 71 L C 0.741 177.789 176.870 0.297 0.000 1.007 71 L CA -0.624 54.416 54.840 0.335 0.000 0.818 71 L CB 1.946 44.198 42.059 0.321 0.000 1.284 71 L HN 0.949 nan 8.230 nan 0.000 0.424 72 G N 1.639 110.575 108.800 0.227 0.000 2.143 72 G HA2 -0.271 3.683 3.960 -0.009 0.000 0.249 72 G HA3 -0.271 3.683 3.960 -0.009 0.000 0.249 72 G C 0.159 175.166 174.900 0.178 0.000 0.981 72 G CA 0.074 45.279 45.100 0.175 0.000 0.665 72 G HN 0.611 nan 8.290 nan 0.000 0.528 73 R N 0.601 121.245 120.500 0.241 0.000 2.294 73 R HA 0.646 4.980 4.340 -0.009 0.000 0.319 73 R C 0.137 176.606 176.300 0.281 0.000 0.984 73 R CA -0.021 56.211 56.100 0.220 0.000 0.861 73 R CB 0.734 31.163 30.300 0.216 0.000 1.104 73 R HN 0.171 nan 8.270 nan 0.000 0.451 79 N N 0.230 118.865 118.700 -0.108 0.000 2.497 79 N HA 0.364 5.099 4.740 -0.009 0.000 0.284 79 N C -0.524 174.935 175.510 -0.084 0.000 1.459 79 N CA 0.678 53.676 53.050 -0.087 0.000 0.899 79 N CB 1.255 39.709 38.487 -0.056 0.000 1.316 79 N HN 0.338 nan 8.380 nan 0.000 0.500 80 S N -0.155 115.488 115.700 -0.094 0.000 2.546 80 S HA 0.421 4.886 4.470 -0.009 0.000 0.274 80 S C -0.892 173.652 174.600 -0.093 0.000 1.121 80 S CA -0.825 57.333 58.200 -0.070 0.000 0.887 80 S CB 1.833 65.010 63.200 -0.038 0.000 1.094 80 S HN -0.072 nan 8.310 nan 0.000 0.474 81 N N 2.622 121.279 118.700 -0.071 0.000 2.918 81 N HA 0.254 4.989 4.740 -0.009 0.000 0.247 81 N C -0.581 174.915 175.510 -0.023 0.000 1.117 81 N CA -0.063 52.947 53.050 -0.066 0.000 1.005 81 N CB 0.688 39.155 38.487 -0.033 0.000 1.297 81 N HN 0.694 nan 8.380 nan 0.000 0.513 82 T N 1.692 116.238 114.554 -0.013 0.000 2.905 82 T HA -0.082 4.262 4.350 -0.009 0.000 0.299 82 T C 0.679 175.396 174.700 0.028 0.000 1.024 82 T CA -0.047 62.064 62.100 0.017 0.000 1.151 82 T CB 0.058 68.952 68.868 0.044 0.000 0.987 82 T HN 0.408 nan 8.240 nan 0.000 0.535 83 Q N 1.906 121.720 119.800 0.023 0.000 2.308 83 Q HA 0.338 4.673 4.340 -0.009 0.000 0.313 83 Q C 1.264 177.287 176.000 0.037 0.000 1.075 83 Q CA 0.576 56.394 55.803 0.025 0.000 0.995 83 Q CB -0.568 28.182 28.738 0.019 0.000 1.107 83 Q HN 0.952 nan 8.270 nan 0.000 0.380 84 G N 0.853 109.677 108.800 0.040 0.000 2.176 84 G HA2 -0.344 3.611 3.960 -0.009 0.000 0.253 84 G HA3 -0.344 3.611 3.960 -0.009 0.000 0.253 84 G C -0.003 174.941 174.900 0.074 0.000 0.979 84 G CA 0.109 45.239 45.100 0.050 0.000 0.641 84 G HN 1.017 nan 8.290 nan 0.000 0.530 85 E N 0.319 120.572 120.200 0.088 0.000 2.409 85 E HA 0.581 4.926 4.350 -0.009 0.000 0.257 85 E C 0.188 176.861 176.600 0.123 0.000 1.150 85 E CA -0.285 56.201 56.400 0.143 0.000 0.942 85 E CB 0.489 30.292 29.700 0.172 0.000 0.979 85 E HN 0.150 nan 8.360 nan 0.000 0.447 86 M N 1.427 121.117 119.600 0.149 0.000 2.393 86 M HA 0.327 4.801 4.480 -0.009 0.000 0.299 86 M C -0.697 175.503 176.300 -0.167 0.000 1.103 86 M CA -0.699 54.572 55.300 -0.049 0.000 0.910 86 M CB 1.798 34.361 32.600 -0.061 0.000 1.659 86 M HN 0.645 nan 8.290 nan 0.000 0.445 87 K N 1.912 122.030 120.400 -0.470 0.000 2.164 87 K HA 0.801 5.115 4.320 -0.009 0.000 0.258 87 K C -1.853 174.307 176.600 -0.733 0.000 0.951 87 K CA -0.186 55.745 56.287 -0.593 0.000 0.844 87 K CB 1.386 33.569 32.500 -0.527 0.000 1.099 87 K HN 0.482 nan 8.250 nan 0.000 0.435 88 F N 1.015 120.814 119.950 -0.252 0.000 2.599 88 F HA 0.340 4.862 4.527 -0.008 0.000 0.311 88 F C 0.020 175.734 175.800 -0.144 0.000 1.076 88 F CA -0.839 57.067 58.000 -0.157 0.000 0.937 88 F CB 2.089 41.019 39.000 -0.117 0.000 1.282 88 F HN 0.477 nan 8.300 nan 0.000 0.460 89 E N 0.393 120.643 120.200 0.083 0.000 2.254 89 E HA 0.586 4.931 4.350 -0.009 0.000 0.261 89 E C -1.312 175.297 176.600 0.016 0.000 1.051 89 E CA -1.054 55.365 56.400 0.032 0.000 0.902 89 E CB 2.245 31.942 29.700 -0.004 0.000 1.168 89 E HN 0.207 nan 8.360 nan 0.000 0.423 90 V N 1.862 121.770 119.914 -0.011 0.000 2.350 90 V HA 0.023 4.137 4.120 -0.009 0.000 0.276 90 V C 1.087 177.131 176.094 -0.084 0.000 1.028 90 V CA 0.047 62.302 62.300 -0.075 0.000 0.860 90 V CB 1.013 32.786 31.823 -0.084 0.000 0.990 90 V HN 0.776 nan 8.190 nan 0.000 0.453 91 E N 4.095 124.214 120.200 -0.135 0.000 2.158 91 E HA -0.053 4.292 4.350 -0.009 0.000 0.191 91 E C 0.612 177.140 176.600 -0.119 0.000 0.982 91 E CA 0.489 56.813 56.400 -0.127 0.000 0.823 91 E CB 0.339 29.935 29.700 -0.174 0.000 0.766 91 E HN 0.670 nan 8.360 nan 0.000 0.468 92 N N 0.170 118.775 118.700 -0.159 0.000 2.397 92 N HA 0.164 4.898 4.740 -0.009 0.000 0.291 92 N C -2.075 173.385 175.510 -0.085 0.000 1.065 92 N CA -0.576 52.422 53.050 -0.087 0.000 0.884 92 N CB 1.643 40.096 38.487 -0.057 0.000 1.551 92 N HN 0.048 nan 8.380 nan 0.000 0.487 93 L N 4.844 126.026 121.223 -0.068 0.000 2.280 93 L HA 0.650 4.985 4.340 -0.009 0.000 0.287 93 L C -1.019 175.835 176.870 -0.025 0.000 1.023 93 L CA -0.290 54.479 54.840 -0.118 0.000 0.819 93 L CB 0.445 42.397 42.059 -0.179 0.000 1.212 93 L HN 0.528 nan 8.230 nan 0.000 0.420 94 I N 6.558 127.139 120.570 0.020 0.000 2.355 94 I HA 0.344 4.509 4.170 -0.009 0.000 0.288 94 I C -0.697 175.488 176.117 0.114 0.000 0.999 94 I CA -0.456 60.883 61.300 0.064 0.000 1.163 94 I CB 1.261 39.290 38.000 0.048 0.000 1.316 94 I HN 0.513 nan 8.210 nan 0.000 0.454 95 L N 5.261 126.556 121.223 0.121 0.000 2.331 95 L HA 0.434 4.769 4.340 -0.009 0.000 0.275 95 L C -0.032 176.979 176.870 0.235 0.000 1.022 95 L CA -0.948 53.985 54.840 0.155 0.000 0.812 95 L CB 1.432 43.543 42.059 0.087 0.000 1.257 95 L HN 0.505 nan 8.230 nan 0.000 0.435 96 H N 1.514 120.645 119.070 0.103 0.000 2.929 96 H HA -0.009 4.542 4.556 -0.009 0.000 0.317 96 H C 0.987 176.391 175.328 0.127 0.000 1.031 96 H CA 0.027 56.104 56.048 0.049 0.000 1.466 96 H CB 0.977 30.523 29.762 -0.360 0.000 1.482 96 H HN 0.571 nan 8.280 nan 0.000 0.561 97 K N 2.716 123.212 120.400 0.160 0.000 2.362 97 K HA -0.092 4.222 4.320 -0.009 0.000 0.200 97 K C -0.263 176.499 176.600 0.270 0.000 1.046 97 K CA 1.560 57.973 56.287 0.209 0.000 0.952 97 K CB 0.445 33.034 32.500 0.148 0.000 0.753 97 K HN 0.544 nan 8.250 nan 0.000 0.466 98 D N 0.353 121.010 120.400 0.429 0.000 2.593 98 D HA 0.005 4.640 4.640 -0.009 0.000 0.241 98 D C -0.697 175.706 176.300 0.171 0.000 1.257 98 D CA -0.510 53.639 54.000 0.249 0.000 0.828 98 D CB -0.148 40.779 40.800 0.212 0.000 1.049 98 D HN 0.225 nan 8.370 nan 0.000 0.490 99 Y N 2.972 123.338 120.300 0.111 0.000 2.788 99 Y HA 0.074 4.618 4.550 -0.010 0.000 0.341 99 Y C 0.428 176.365 175.900 0.062 0.000 1.258 99 Y CA 0.394 58.524 58.100 0.050 0.000 1.503 99 Y CB 0.488 38.992 38.460 0.072 0.000 1.325 99 Y HN 0.009 nan 8.280 nan 0.000 0.614 100 S N 3.313 118.407 115.700 -1.009 0.000 2.578 100 S HA 0.802 5.266 4.470 -0.009 0.000 0.272 100 S C -1.632 172.464 174.600 -0.840 0.000 1.145 100 S CA -0.648 57.082 58.200 -0.783 0.000 0.835 100 S CB 0.909 63.944 63.200 -0.275 0.000 1.104 100 S HN 1.363 nan 8.310 nan 0.000 0.458 101 A N 1.589 124.052 122.820 -0.596 0.000 2.332 101 A HA 0.724 5.038 4.320 -0.009 0.000 0.300 101 A C -0.495 176.788 177.584 -0.502 0.000 1.153 101 A CA -0.627 50.983 52.037 -0.713 0.000 0.764 101 A CB 0.698 19.318 19.000 -0.633 0.000 1.174 101 A HN 0.792 nan 8.150 nan 0.000 0.467 102 D N 1.178 121.266 120.400 -0.520 0.000 2.469 102 D HA 0.235 4.870 4.640 -0.009 0.000 0.278 102 D C 1.202 177.277 176.300 -0.376 0.000 1.231 102 D CA 0.134 53.933 54.000 -0.336 0.000 1.075 102 D CB 0.897 41.554 40.800 -0.239 0.000 1.121 102 D HN 0.463 nan 8.370 nan 0.000 0.571 103 T N 0.098 114.492 114.554 -0.265 0.000 2.737 103 T HA -0.108 4.237 4.350 -0.009 0.000 0.269 103 T C 1.813 176.362 174.700 -0.252 0.000 1.040 103 T CA 1.200 63.173 62.100 -0.211 0.000 1.142 103 T CB 0.025 68.812 68.868 -0.136 0.000 0.861 103 T HN 0.246 nan 8.240 nan 0.000 0.456 104 L N -1.107 119.882 121.223 -0.390 0.000 2.638 104 L HA 0.453 4.787 4.340 -0.009 0.000 0.195 104 L C 1.204 177.410 176.870 -1.106 0.000 1.065 104 L CA -0.173 54.363 54.840 -0.506 0.000 0.859 104 L CB -0.138 41.668 42.059 -0.422 0.000 1.269 104 L HN 0.083 nan 8.230 nan 0.000 0.484 105 A N 0.083 122.066 122.820 -1.395 0.000 2.440 105 A HA 0.279 4.593 4.320 -0.009 0.000 0.251 105 A C -0.720 176.052 177.584 -1.353 0.000 1.089 105 A CA 0.141 51.047 52.037 -1.884 0.000 0.779 105 A CB -0.159 18.182 19.000 -1.099 0.000 1.022 105 A HN 0.295 nan 8.150 nan 0.000 0.492 106 H N 1.642 119.979 119.070 -1.222 0.000 2.495 106 H HA 0.367 4.918 4.556 -0.010 0.000 0.348 106 H C -0.801 174.155 175.328 -0.620 0.000 1.113 106 H CA -0.459 55.177 56.048 -0.687 0.000 1.195 106 H CB 1.316 30.954 29.762 -0.207 0.000 1.521 106 H HN 0.762 nan 8.280 nan 0.000 0.509 107 H N 2.159 121.134 119.070 -0.159 0.000 2.492 107 H HA 0.092 4.642 4.556 -0.010 0.000 0.345 107 H C 0.409 175.686 175.328 -0.085 0.000 1.136 107 H CA -0.702 55.280 56.048 -0.110 0.000 1.202 107 H CB 1.329 30.977 29.762 -0.190 0.000 1.524 107 H HN 0.688 nan 8.280 nan 0.000 0.506 108 N N 1.741 120.448 118.700 0.012 0.000 2.705 108 N HA -0.196 4.538 4.740 -0.009 0.000 0.255 108 N C -0.552 174.840 175.510 -0.195 0.000 1.008 108 N CA 0.636 53.498 53.050 -0.314 0.000 0.742 108 N CB -0.824 37.341 38.487 -0.537 0.000 0.906 108 N HN 0.627 nan 8.380 nan 0.000 0.541 109 D N 1.162 121.524 120.400 -0.063 0.000 2.619 109 D HA 0.399 5.034 4.640 -0.009 0.000 0.224 109 D C 0.050 176.258 176.300 -0.152 0.000 1.133 109 D CA 0.015 54.067 54.000 0.087 0.000 1.017 109 D CB -0.214 40.712 40.800 0.210 0.000 1.077 109 D HN 0.482 nan 8.370 nan 0.000 0.503 110 I N 0.679 121.089 120.570 -0.267 0.000 2.752 110 I HA 0.646 4.810 4.170 -0.009 0.000 0.295 110 I C -1.841 174.190 176.117 -0.142 0.000 1.219 110 I CA -0.595 60.513 61.300 -0.320 0.000 1.030 110 I CB 1.777 39.319 38.000 -0.765 0.000 1.259 110 I HN 0.197 nan 8.210 nan 0.000 0.423 111 A N 7.224 130.080 122.820 0.061 0.000 2.549 111 A HA 0.822 5.136 4.320 -0.009 0.000 0.297 111 A C -2.074 175.642 177.584 0.219 0.000 1.061 111 A CA -0.521 51.632 52.037 0.194 0.000 0.690 111 A CB 1.766 20.857 19.000 0.151 0.000 1.287 111 A HN 0.630 nan 8.150 nan 0.000 0.402 112 L N 1.079 122.434 121.223 0.220 0.000 2.346 112 L HA 0.620 4.954 4.340 -0.009 0.000 0.276 112 L C -1.305 175.649 176.870 0.140 0.000 1.006 112 L CA -0.675 54.285 54.840 0.200 0.000 0.817 112 L CB 1.864 44.011 42.059 0.146 0.000 1.272 112 L HN 0.604 nan 8.230 nan 0.000 0.421 113 L N 3.953 125.238 121.223 0.104 0.000 2.342 113 L HA 0.407 4.742 4.340 -0.009 0.000 0.276 113 L C -0.186 176.573 176.870 -0.186 0.000 0.997 113 L CA -0.099 54.677 54.840 -0.107 0.000 0.838 113 L CB 1.467 43.388 42.059 -0.231 0.000 1.224 113 L HN 0.390 nan 8.230 nan 0.000 0.416 114 K N 4.807 124.945 120.400 -0.437 0.000 2.258 114 K HA 0.591 4.906 4.320 -0.009 0.000 0.284 114 K C -0.566 175.720 176.600 -0.524 0.000 1.051 114 K CA -0.493 55.216 56.287 -0.964 0.000 0.923 114 K CB 0.746 32.455 32.500 -1.319 0.000 1.046 114 K HN 0.637 nan 8.250 nan 0.000 0.474 115 I N 1.792 122.071 120.570 -0.485 0.000 2.460 115 I HA 0.587 4.751 4.170 -0.009 0.000 0.298 115 I C -0.725 175.273 176.117 -0.198 0.000 0.989 115 I CA -1.004 60.099 61.300 -0.328 0.000 1.173 115 I CB 1.695 39.364 38.000 -0.551 0.000 1.338 115 I HN 0.619 nan 8.210 nan 0.000 0.456 116 R N 2.896 123.413 120.500 0.028 0.000 2.584 116 R HA 0.570 4.905 4.340 -0.009 0.000 0.276 116 R C -0.858 175.576 176.300 0.223 0.000 1.046 116 R CA -0.625 55.552 56.100 0.128 0.000 0.906 116 R CB 1.489 31.785 30.300 -0.005 0.000 1.215 116 R HN 0.852 nan 8.270 nan 0.000 0.449 117 S N 1.548 117.349 115.700 0.167 0.000 2.617 117 S HA 0.155 4.619 4.470 -0.009 0.000 0.259 117 S C 0.679 175.245 174.600 -0.057 0.000 1.301 117 S CA -0.815 57.340 58.200 -0.075 0.000 0.984 117 S CB 0.919 64.017 63.200 -0.170 0.000 0.954 117 S HN 0.720 nan 8.310 nan 0.000 0.572 118 K N 0.410 120.751 120.400 -0.098 0.000 2.280 118 K HA -0.067 4.248 4.320 -0.009 0.000 0.202 118 K C 1.104 177.675 176.600 -0.049 0.000 1.047 118 K CA 1.156 57.403 56.287 -0.067 0.000 0.942 118 K CB -0.297 32.157 32.500 -0.077 0.000 0.739 118 K HN 0.609 nan 8.250 nan 0.000 0.457 119 E N -0.541 119.629 120.200 -0.051 0.000 2.489 119 E HA 0.048 4.393 4.350 -0.009 0.000 0.193 119 E C 0.890 177.477 176.600 -0.021 0.000 1.057 119 E CA 0.458 56.837 56.400 -0.033 0.000 0.866 119 E CB 0.333 30.013 29.700 -0.033 0.000 0.916 119 E HN 0.430 nan 8.360 nan 0.000 0.500 120 G N 1.002 109.792 108.800 -0.016 0.000 2.131 120 G HA2 -0.305 3.649 3.960 -0.009 0.000 0.223 120 G HA3 -0.305 3.649 3.960 -0.009 0.000 0.223 120 G C 0.042 174.945 174.900 0.005 0.000 0.990 120 G CA -0.144 44.950 45.100 -0.009 0.000 0.671 120 G HN 0.189 nan 8.290 nan 0.000 0.521 121 R N -0.800 119.717 120.500 0.028 0.000 2.536 121 R HA 0.675 5.010 4.340 -0.009 0.000 0.279 121 R C 0.796 177.178 176.300 0.136 0.000 1.001 121 R CA -0.284 55.849 56.100 0.056 0.000 1.027 121 R CB 1.004 31.334 30.300 0.050 0.000 1.096 121 R HN 0.240 nan 8.270 nan 0.000 0.502 122 C N 0.755 120.108 119.300 0.088 0.000 2.644 122 C HA 0.528 4.982 4.460 -0.009 0.000 0.330 122 C C 1.122 176.238 174.990 0.209 0.000 1.606 122 C CA -0.654 58.407 59.018 0.070 0.000 2.115 122 C CB 0.376 28.088 27.740 -0.047 0.000 1.990 122 C HN 0.846 nan 8.230 nan 0.000 0.581 123 A N 0.387 123.258 122.820 0.085 0.000 2.366 123 A HA 0.476 4.790 4.320 -0.009 0.000 0.249 123 A C -0.215 177.463 177.584 0.157 0.000 1.084 123 A CA 0.152 52.334 52.037 0.242 0.000 0.794 123 A CB 0.099 19.133 19.000 0.057 0.000 1.034 123 A HN 0.818 nan 8.150 nan 0.000 0.491 124 Q N 1.402 121.304 119.800 0.170 0.000 2.394 124 Q HA 0.514 4.848 4.340 -0.009 0.000 0.259 124 Q C -2.677 173.386 176.000 0.105 0.000 1.021 124 Q CA -1.689 54.181 55.803 0.111 0.000 0.805 124 Q CB 0.807 29.601 28.738 0.094 0.000 1.226 124 Q HN 0.487 nan 8.270 nan 0.000 0.476 125 P HA 0.095 nan 4.420 nan 0.000 0.267 125 P C -1.085 176.263 177.300 0.080 0.000 1.201 125 P CA 0.248 63.401 63.100 0.089 0.000 0.775 125 P CB 0.803 32.551 31.700 0.081 0.000 0.854 126 S N 0.491 116.239 115.700 0.080 0.000 2.703 126 S HA 0.362 4.827 4.470 -0.009 0.000 0.273 126 S C 0.775 175.413 174.600 0.064 0.000 1.178 126 S CA -0.964 57.276 58.200 0.067 0.000 0.838 126 S CB 1.197 64.436 63.200 0.066 0.000 1.178 126 S HN 0.369 nan 8.310 nan 0.000 0.494 127 R N 0.170 120.701 120.500 0.052 0.000 2.152 127 R HA -0.040 4.294 4.340 -0.009 0.000 0.232 127 R C 1.360 177.685 176.300 0.042 0.000 1.117 127 R CA 2.066 58.193 56.100 0.046 0.000 0.981 127 R CB -0.642 29.679 30.300 0.035 0.000 0.870 127 R HN 0.854 nan 8.270 nan 0.000 0.451 128 T N -2.836 111.746 114.554 0.046 0.000 3.044 128 T HA 0.350 4.694 4.350 -0.009 0.000 0.260 128 T C 0.556 175.291 174.700 0.057 0.000 1.019 128 T CA -0.370 61.753 62.100 0.037 0.000 0.921 128 T CB 0.268 69.163 68.868 0.044 0.000 1.053 128 T HN 0.013 nan 8.240 nan 0.000 0.533 129 I N 2.005 122.624 120.570 0.081 0.000 2.476 129 I HA 0.454 4.618 4.170 -0.009 0.000 0.281 129 I C -1.024 175.166 176.117 0.122 0.000 1.040 129 I CA -0.656 60.710 61.300 0.110 0.000 1.094 129 I CB 1.669 39.751 38.000 0.136 0.000 1.219 129 I HN 0.049 nan 8.210 nan 0.000 0.450 130 Q N 3.161 123.055 119.800 0.156 0.000 2.456 130 Q HA 0.466 4.801 4.340 -0.009 0.000 0.284 130 Q C -0.465 175.685 176.000 0.250 0.000 1.061 130 Q CA -0.715 55.204 55.803 0.192 0.000 0.799 130 Q CB 2.917 31.790 28.738 0.225 0.000 1.445 130 Q HN 0.721 nan 8.270 nan 0.000 0.411 131 T N -1.753 112.920 114.554 0.199 0.000 2.882 131 T HA 0.631 4.975 4.350 -0.009 0.000 0.287 131 T C 0.084 174.887 174.700 0.172 0.000 1.014 131 T CA -0.578 61.628 62.100 0.177 0.000 1.049 131 T CB 0.709 69.641 68.868 0.105 0.000 1.001 131 T HN 0.432 nan 8.240 nan 0.000 0.525 132 I N 0.819 121.439 120.570 0.084 0.000 2.404 132 I HA 0.563 4.727 4.170 -0.009 0.000 0.293 132 I C 0.594 176.644 176.117 -0.111 0.000 0.992 132 I CA -0.843 60.365 61.300 -0.153 0.000 1.149 132 I CB 0.057 37.770 38.000 -0.478 0.000 1.315 132 I HN 1.211 nan 8.210 nan 0.000 0.446 133 C N 7.470 126.695 119.300 -0.125 0.000 2.657 133 C HA 0.396 4.851 4.460 -0.009 0.000 0.420 133 C C 0.525 175.472 174.990 -0.073 0.000 1.323 133 C CA -0.101 58.871 59.018 -0.077 0.000 1.894 133 C CB -0.835 26.861 27.740 -0.073 0.000 2.681 133 C HN 0.758 nan 8.230 nan 0.000 0.613 134 L N 5.762 126.961 121.223 -0.039 0.000 2.436 134 L HA 0.414 4.748 4.340 -0.009 0.000 0.265 134 L C -1.276 175.576 176.870 -0.030 0.000 1.168 134 L CA -1.155 53.670 54.840 -0.024 0.000 0.815 134 L CB 0.771 42.825 42.059 -0.008 0.000 1.109 134 L HN 0.696 nan 8.230 nan 0.000 0.462 135 P HA 0.129 nan 4.420 nan 0.000 0.274 135 P C -0.993 176.288 177.300 -0.031 0.000 1.256 135 P CA -0.491 62.595 63.100 -0.023 0.000 0.795 135 P CB 0.852 32.546 31.700 -0.010 0.000 1.038 136 S N 0.518 116.197 115.700 -0.035 0.000 2.652 136 S HA 0.409 4.873 4.470 -0.009 0.000 0.270 136 S C 0.763 175.307 174.600 -0.093 0.000 1.243 136 S CA -0.926 57.243 58.200 -0.052 0.000 0.999 136 S CB 0.194 63.375 63.200 -0.032 0.000 0.973 136 S HN 0.338 nan 8.310 nan 0.000 0.544 137 M N 1.994 121.490 119.600 -0.173 0.000 2.248 137 M HA 0.091 4.565 4.480 -0.009 0.000 0.345 137 M C -0.489 175.613 176.300 -0.330 0.000 1.243 137 M CA 0.577 55.630 55.300 -0.411 0.000 1.090 137 M CB -1.070 31.153 32.600 -0.629 0.000 1.683 137 M HN 0.824 nan 8.290 nan 0.000 0.450 138 Y N 0.011 120.311 120.300 -0.001 0.000 3.825 138 Y HA -0.273 4.272 4.550 -0.010 0.000 0.221 138 Y C 0.221 176.121 175.900 -0.000 0.000 1.195 138 Y CA 0.466 58.566 58.100 0.001 0.000 1.699 138 Y CB -2.625 35.833 38.460 -0.003 0.000 1.531 138 Y HN 0.780 nan 8.280 nan 0.000 0.640 139 N N 0.993 119.754 118.700 0.103 0.000 2.685 139 N HA 0.266 5.001 4.740 -0.009 0.000 0.252 139 N C -1.508 174.021 175.510 0.033 0.000 1.261 139 N CA -0.373 52.713 53.050 0.061 0.000 0.768 139 N CB 0.824 39.339 38.487 0.047 0.000 1.304 139 N HN 0.173 nan 8.380 nan 0.000 0.536 140 D N 1.045 121.467 120.400 0.036 0.000 2.449 140 D HA 0.536 5.171 4.640 -0.009 0.000 0.250 140 D C -2.235 174.069 176.300 0.007 0.000 1.050 140 D CA -1.159 52.853 54.000 0.021 0.000 1.024 140 D CB 1.457 42.279 40.800 0.037 0.000 1.218 140 D HN 0.300 nan 8.370 nan 0.000 0.566 141 P HA 0.160 nan 4.420 nan 0.000 0.276 141 P C -0.424 176.860 177.300 -0.027 0.000 1.244 141 P CA -0.529 62.556 63.100 -0.025 0.000 0.801 141 P CB 0.470 32.150 31.700 -0.034 0.000 1.006 142 Q N 1.685 121.442 119.800 -0.072 0.000 2.421 142 Q HA 0.161 4.495 4.340 -0.009 0.000 0.255 142 Q C -0.230 175.706 176.000 -0.107 0.000 1.013 142 Q CA -0.568 55.150 55.803 -0.141 0.000 0.895 142 Q CB -0.077 28.502 28.738 -0.266 0.000 1.271 142 Q HN 0.403 nan 8.270 nan 0.000 0.460 143 F N 0.080 120.027 119.950 -0.005 0.000 2.628 143 F HA 0.349 4.871 4.527 -0.009 0.000 0.362 143 F C 1.256 177.044 175.800 -0.020 0.000 1.148 143 F CA 0.419 58.413 58.000 -0.009 0.000 1.352 143 F CB -0.149 38.849 39.000 -0.003 0.000 1.081 143 F HN 0.891 nan 8.300 nan 0.000 0.605 144 G N 1.540 110.510 108.800 0.283 0.000 2.213 144 G HA2 -0.248 3.706 3.960 -0.009 0.000 0.236 144 G HA3 -0.248 3.706 3.960 -0.009 0.000 0.236 144 G C 0.330 175.249 174.900 0.031 0.000 0.991 144 G CA -0.034 45.157 45.100 0.152 0.000 0.629 144 G HN 0.991 nan 8.290 nan 0.000 0.517 145 T N 1.928 116.483 114.554 0.003 0.000 2.930 145 T HA 0.470 4.815 4.350 -0.009 0.000 0.306 145 T C 0.601 175.283 174.700 -0.029 0.000 1.045 145 T CA 0.844 62.927 62.100 -0.027 0.000 1.134 145 T CB 1.285 70.131 68.868 -0.037 0.000 0.961 145 T HN 0.277 nan 8.240 nan 0.000 0.545 146 S N 1.492 117.170 115.700 -0.037 0.000 2.499 146 S HA 0.497 4.962 4.470 -0.009 0.000 0.279 146 S C -0.167 174.402 174.600 -0.051 0.000 1.219 146 S CA -0.759 57.415 58.200 -0.043 0.000 1.062 146 S CB 0.179 63.356 63.200 -0.038 0.000 0.978 146 S HN 0.787 nan 8.310 nan 0.000 0.489 147 c N 2.260 120.821 118.600 -0.065 0.000 2.889 147 c HA 0.649 5.213 4.570 -0.009 0.000 0.307 147 c C -0.165 173.886 174.090 -0.065 0.000 1.251 147 c CA -1.114 55.170 56.329 -0.074 0.000 1.593 147 c CB 1.400 43.840 42.510 -0.116 0.000 2.104 147 c HN 0.959 nan 8.230 nan 0.000 0.476 148 E N 1.844 122.021 120.200 -0.038 0.000 2.202 148 E HA 0.812 5.156 4.350 -0.009 0.000 0.272 148 E C -1.030 175.573 176.600 0.005 0.000 0.951 148 E CA -0.476 55.918 56.400 -0.010 0.000 0.813 148 E CB 1.361 31.082 29.700 0.034 0.000 1.151 148 E HN 0.731 nan 8.360 nan 0.000 0.398 149 I N -1.165 119.407 120.570 0.004 0.000 3.002 149 I HA 0.688 4.852 4.170 -0.009 0.000 0.310 149 I C -0.878 175.231 176.117 -0.015 0.000 1.087 149 I CA -0.912 60.412 61.300 0.041 0.000 1.017 149 I CB 2.530 40.582 38.000 0.086 0.000 1.226 149 I HN 0.485 nan 8.210 nan 0.000 0.443 150 T N 1.402 115.934 114.554 -0.036 0.000 2.923 150 T HA 0.823 5.168 4.350 -0.009 0.000 0.311 150 T C -0.308 174.177 174.700 -0.358 0.000 1.183 150 T CA -0.654 61.292 62.100 -0.255 0.000 1.020 150 T CB 1.908 70.543 68.868 -0.389 0.000 1.165 150 T HN 1.312 nan 8.240 nan 0.000 0.482 151 G N 0.138 108.616 108.800 -0.536 0.000 2.342 151 G HA2 0.475 4.429 3.960 -0.009 0.000 0.297 151 G HA3 0.475 4.429 3.960 -0.009 0.000 0.297 151 G C -1.442 173.157 174.900 -0.502 0.000 1.313 151 G CA -0.714 44.103 45.100 -0.473 0.000 0.830 151 G HN 0.492 nan 8.290 nan 0.000 0.506 152 F N 1.567 121.421 119.950 -0.159 0.000 2.647 152 F HA 0.418 4.939 4.527 -0.010 0.000 0.300 152 F C 1.681 177.256 175.800 -0.374 0.000 1.106 152 F CA 0.038 57.879 58.000 -0.264 0.000 1.313 152 F CB 0.751 39.436 39.000 -0.525 0.000 1.007 152 F HN 0.630 nan 8.300 nan 0.000 0.536 153 G N 0.279 108.929 108.800 -0.250 0.000 2.653 153 G HA2 0.150 4.104 3.960 -0.009 0.000 0.265 153 G HA3 0.150 4.104 3.960 -0.009 0.000 0.265 153 G C -0.065 174.549 174.900 -0.477 0.000 1.237 153 G CA -0.717 44.041 45.100 -0.570 0.000 0.946 153 G HN 0.088 nan 8.290 nan 0.000 0.522 154 K N 0.002 120.133 120.400 -0.448 0.000 2.524 154 K HA -0.004 4.310 4.320 -0.009 0.000 0.279 154 K C 0.951 177.505 176.600 -0.076 0.000 0.993 154 K CA 0.394 56.595 56.287 -0.143 0.000 1.030 154 K CB 1.012 33.494 32.500 -0.030 0.000 0.891 154 K HN 0.583 nan 8.250 nan 0.000 0.488 155 E N 1.412 121.596 120.200 -0.025 0.000 2.318 155 E HA -0.063 4.281 4.350 -0.009 0.000 0.193 155 E C 0.026 176.621 176.600 -0.008 0.000 0.998 155 E CA 0.676 57.059 56.400 -0.029 0.000 0.859 155 E CB 0.463 30.164 29.700 0.001 0.000 0.812 155 E HN 0.409 nan 8.360 nan 0.000 0.492 156 Q N -0.862 118.947 119.800 0.015 0.000 2.379 156 Q HA 0.266 4.601 4.340 -0.009 0.000 0.278 156 Q C 0.164 176.190 176.000 0.044 0.000 1.068 156 Q CA -0.261 55.559 55.803 0.028 0.000 0.816 156 Q CB 1.990 30.750 28.738 0.037 0.000 1.387 156 Q HN -0.109 nan 8.270 nan 0.000 0.413 157 S N 0.099 115.827 115.700 0.046 0.000 2.474 157 S HA -0.106 4.358 4.470 -0.009 0.000 0.235 157 S C 1.516 176.164 174.600 0.079 0.000 0.997 157 S CA 1.629 59.866 58.200 0.061 0.000 0.949 157 S CB -0.069 63.163 63.200 0.052 0.000 0.766 157 S HN 0.795 nan 8.310 nan 0.000 0.517 158 T N -0.393 114.207 114.554 0.076 0.000 3.113 158 T HA 0.066 4.410 4.350 -0.009 0.000 0.256 158 T C 0.146 174.923 174.700 0.129 0.000 1.131 158 T CA -0.056 62.101 62.100 0.095 0.000 1.074 158 T CB -0.233 68.682 68.868 0.079 0.000 0.944 158 T HN 0.054 nan 8.240 nan 0.000 0.516 159 D N 1.531 122.000 120.400 0.116 0.000 2.362 159 D HA 0.200 4.835 4.640 -0.009 0.000 0.242 159 D C 0.669 177.084 176.300 0.191 0.000 1.132 159 D CA -0.325 53.746 54.000 0.118 0.000 0.907 159 D CB 0.667 41.504 40.800 0.062 0.000 1.195 159 D HN 0.505 nan 8.370 nan 0.000 0.429 160 Y N -0.814 119.549 120.300 0.105 0.000 2.483 160 Y HA 0.358 4.902 4.550 -0.009 0.000 0.258 160 Y C 0.338 176.299 175.900 0.101 0.000 1.083 160 Y CA -0.473 57.686 58.100 0.100 0.000 1.283 160 Y CB -0.108 38.385 38.460 0.055 0.000 1.178 160 Y HN 0.078 nan 8.280 nan 0.000 0.515 161 L N 1.514 122.451 121.223 -0.477 0.000 2.375 161 L HA 0.284 4.619 4.340 -0.009 0.000 0.271 161 L C -0.491 176.449 176.870 0.116 0.000 1.107 161 L CA -0.738 53.934 54.840 -0.280 0.000 0.806 161 L CB 0.790 42.622 42.059 -0.378 0.000 1.146 161 L HN 0.141 nan 8.230 nan 0.000 0.447 162 Y N 1.375 121.637 120.300 -0.064 0.000 2.376 162 Y HA 0.299 4.843 4.550 -0.009 0.000 0.325 162 Y C -1.609 174.291 175.900 0.001 0.000 1.199 162 Y CA -2.439 55.653 58.100 -0.012 0.000 1.206 162 Y CB 1.301 39.755 38.460 -0.010 0.000 1.229 162 Y HN 0.380 nan 8.280 nan 0.000 0.480 163 P HA -0.025 nan 4.420 nan 0.000 0.271 163 P C -0.114 177.311 177.300 0.209 0.000 1.216 163 P CA 0.097 63.321 63.100 0.206 0.000 0.771 163 P CB 1.487 33.347 31.700 0.267 0.000 0.864 164 E N 1.920 122.190 120.200 0.117 0.000 2.152 164 E HA -0.147 4.198 4.350 -0.009 0.000 0.192 164 E C 0.903 177.604 176.600 0.169 0.000 0.983 164 E CA 1.266 57.709 56.400 0.071 0.000 0.818 164 E CB 0.024 29.721 29.700 -0.005 0.000 0.758 164 E HN 0.475 nan 8.360 nan 0.000 0.467 168 K N 3.314 123.475 120.400 -0.398 0.000 2.350 168 K HA 0.917 5.231 4.320 -0.009 0.000 0.241 168 K C -1.101 175.296 176.600 -0.338 0.000 0.994 168 K CA -0.896 55.193 56.287 -0.330 0.000 0.839 168 K CB 2.308 34.586 32.500 -0.369 0.000 1.244 168 K HN 0.666 nan 8.250 nan 0.000 0.443 169 M N -1.672 117.770 119.600 -0.263 0.000 2.631 169 M HA 0.628 5.102 4.480 -0.009 0.000 0.288 169 M C -0.560 175.646 176.300 -0.157 0.000 1.260 169 M CA -0.438 54.742 55.300 -0.200 0.000 0.842 169 M CB 2.142 34.648 32.600 -0.156 0.000 1.743 169 M HN 0.457 nan 8.290 nan 0.000 0.461 170 T N -0.291 114.198 114.554 -0.108 0.000 2.731 170 T HA 0.829 5.174 4.350 -0.009 0.000 0.300 170 T C -1.901 172.765 174.700 -0.058 0.000 1.283 170 T CA -0.568 61.480 62.100 -0.086 0.000 1.005 170 T CB 1.751 70.568 68.868 -0.084 0.000 1.420 170 T HN 0.709 nan 8.240 nan 0.000 0.503 171 V N 2.346 122.227 119.914 -0.054 0.000 2.656 171 V HA 0.824 4.938 4.120 -0.009 0.000 0.307 171 V C -0.326 175.736 176.094 -0.055 0.000 1.051 171 V CA -0.497 61.774 62.300 -0.049 0.000 0.893 171 V CB 1.542 33.338 31.823 -0.045 0.000 0.999 171 V HN 0.874 nan 8.190 nan 0.000 0.426 172 V N 2.069 121.948 119.914 -0.059 0.000 3.130 172 V HA 0.728 4.842 4.120 -0.009 0.000 0.310 172 V C -0.872 175.181 176.094 -0.069 0.000 1.158 172 V CA -1.132 61.130 62.300 -0.064 0.000 1.029 172 V CB 2.297 34.096 31.823 -0.040 0.000 1.057 172 V HN 0.752 nan 8.190 nan 0.000 0.436 173 K N 1.748 122.107 120.400 -0.068 0.000 2.164 173 K HA 0.692 5.006 4.320 -0.009 0.000 0.258 173 K C -0.956 175.632 176.600 -0.021 0.000 0.951 173 K CA -0.720 55.539 56.287 -0.046 0.000 0.844 173 K CB 2.070 34.544 32.500 -0.044 0.000 1.099 173 K HN 0.627 nan 8.250 nan 0.000 0.435 174 L N 3.441 124.666 121.223 0.003 0.000 2.439 174 L HA 0.331 4.665 4.340 -0.009 0.000 0.269 174 L C 0.055 176.976 176.870 0.086 0.000 1.179 174 L CA -0.209 54.650 54.840 0.033 0.000 0.828 174 L CB 0.298 42.384 42.059 0.044 0.000 1.106 174 L HN 0.435 nan 8.230 nan 0.000 0.467 175 I N 1.172 121.794 120.570 0.086 0.000 2.465 175 I HA 0.181 4.346 4.170 -0.009 0.000 0.291 175 I C 0.386 176.525 176.117 0.038 0.000 1.014 175 I CA -0.466 60.860 61.300 0.043 0.000 1.093 175 I CB 2.179 40.213 38.000 0.056 0.000 1.267 175 I HN 0.700 nan 8.210 nan 0.000 0.431 176 S N 4.382 120.031 115.700 -0.085 0.000 2.569 176 S HA -0.028 4.437 4.470 -0.009 0.000 0.274 176 S C 1.251 175.876 174.600 0.041 0.000 1.353 176 S CA 0.042 58.227 58.200 -0.026 0.000 1.023 176 S CB 0.544 63.583 63.200 -0.269 0.000 0.876 176 S HN 0.795 nan 8.310 nan 0.000 0.540 177 H N 1.742 120.823 119.070 0.019 0.000 2.319 177 H HA -0.121 4.430 4.556 -0.008 0.000 0.299 177 H C 2.289 177.610 175.328 -0.011 0.000 1.092 177 H CA 1.979 58.044 56.048 0.028 0.000 1.302 177 H CB 0.017 29.807 29.762 0.046 0.000 1.373 177 H HN 0.641 nan 8.280 nan 0.000 0.497 178 R N 1.041 121.487 120.500 -0.090 0.000 2.096 178 R HA -0.124 4.210 4.340 -0.009 0.000 0.235 178 R C 2.400 178.568 176.300 -0.220 0.000 1.127 178 R CA 1.791 57.787 56.100 -0.173 0.000 0.968 178 R CB -0.307 29.933 30.300 -0.099 0.000 0.861 178 R HN 0.538 nan 8.270 nan 0.000 0.440 179 E N -1.331 118.712 120.200 -0.262 0.000 2.107 179 E HA -0.172 4.173 4.350 -0.009 0.000 0.191 179 E C 1.574 177.924 176.600 -0.416 0.000 0.982 179 E CA 1.171 57.342 56.400 -0.382 0.000 0.809 179 E CB -0.183 29.252 29.700 -0.442 0.000 0.756 179 E HN 0.374 nan 8.360 nan 0.000 0.459 180 c N 0.986 119.452 118.600 -0.223 0.000 2.448 180 c HA 0.054 4.619 4.570 -0.009 0.000 0.280 180 c C 2.206 176.308 174.090 0.020 0.000 1.398 180 c CA 0.472 56.766 56.329 -0.058 0.000 1.774 180 c CB -0.725 41.864 42.510 0.130 0.000 1.888 180 c HN 0.462 nan 8.230 nan 0.000 0.519 181 Q N 0.013 119.745 119.800 -0.113 0.000 2.365 181 Q HA 0.059 4.393 4.340 -0.009 0.000 0.203 181 Q C 0.408 176.384 176.000 -0.039 0.000 0.929 181 Q CA 0.243 56.000 55.803 -0.077 0.000 0.948 181 Q CB 0.072 28.666 28.738 -0.241 0.000 1.043 181 Q HN 0.676 nan 8.270 nan 0.000 0.505 182 Q N 0.508 120.269 119.800 -0.065 0.000 2.432 182 Q HA -0.012 4.322 4.340 -0.009 0.000 0.264 182 Q C -1.603 174.449 176.000 0.086 0.000 1.035 182 Q CA -1.106 54.693 55.803 -0.008 0.000 0.908 182 Q CB 0.032 28.735 28.738 -0.058 0.000 1.280 182 Q HN 0.023 nan 8.270 nan 0.000 0.455 183 P HA -0.145 nan 4.420 nan 0.000 0.216 183 P C 0.505 177.786 177.300 -0.032 0.000 1.153 183 P CA 1.585 64.692 63.100 0.011 0.000 0.858 183 P CB 0.139 31.821 31.700 -0.030 0.000 0.789 184 H N -3.785 115.325 119.070 0.068 0.000 2.551 184 H HA 0.057 4.608 4.556 -0.009 0.000 0.266 184 H C 1.076 176.345 175.328 -0.098 0.000 0.977 184 H CA 0.675 56.719 56.048 -0.006 0.000 1.163 184 H CB -0.266 29.481 29.762 -0.025 0.000 1.381 184 H HN 0.184 nan 8.280 nan 0.000 0.581 185 Y N -1.358 118.892 120.300 -0.083 0.000 2.926 185 Y HA 0.008 4.552 4.550 -0.009 0.000 0.207 185 Y C 0.923 176.624 175.900 -0.332 0.000 0.927 185 Y CA 0.478 58.404 58.100 -0.291 0.000 1.055 185 Y CB -0.334 38.002 38.460 -0.206 0.000 1.056 185 Y HN -0.010 nan 8.280 nan 0.000 0.462 186 Y N 0.066 120.521 120.300 0.259 0.000 2.557 186 Y HA 0.384 4.929 4.550 -0.009 0.000 0.247 186 Y C 1.175 177.163 175.900 0.147 0.000 1.164 186 Y CA -0.358 57.870 58.100 0.212 0.000 1.218 186 Y CB 0.202 38.846 38.460 0.306 0.000 1.210 186 Y HN 0.534 nan 8.280 nan 0.000 0.529 187 G N 0.537 109.461 108.800 0.206 0.000 2.594 187 G HA2 -0.342 3.612 3.960 -0.009 0.000 0.297 187 G HA3 -0.342 3.612 3.960 -0.009 0.000 0.297 187 G C 1.168 176.140 174.900 0.119 0.000 1.273 187 G CA 0.521 45.693 45.100 0.120 0.000 0.974 187 G HN 0.233 nan 8.290 nan 0.000 0.552 188 S N 0.824 116.579 115.700 0.091 0.000 2.650 188 S HA 0.118 4.583 4.470 -0.009 0.000 0.219 188 S C 1.723 176.403 174.600 0.133 0.000 0.960 188 S CA 1.293 59.551 58.200 0.097 0.000 0.925 188 S CB 0.021 63.260 63.200 0.064 0.000 0.775 188 S HN 0.556 nan 8.310 nan 0.000 0.525 189 E N 0.587 120.883 120.200 0.159 0.000 2.285 189 E HA 0.019 4.363 4.350 -0.009 0.000 0.194 189 E C 0.473 177.212 176.600 0.232 0.000 0.997 189 E CA 0.290 56.771 56.400 0.134 0.000 0.845 189 E CB 0.267 30.017 29.700 0.083 0.000 0.782 189 E HN 0.220 nan 8.360 nan 0.000 0.491 190 V N 1.920 122.036 119.914 0.338 0.000 2.407 190 V HA 0.193 4.307 4.120 -0.009 0.000 0.278 190 V C 0.119 176.449 176.094 0.394 0.000 1.037 190 V CA -0.244 62.310 62.300 0.423 0.000 0.900 190 V CB 1.325 33.404 31.823 0.426 0.000 0.983 190 V HN 0.203 nan 8.190 nan 0.000 0.459 191 T N 2.011 116.754 114.554 0.314 0.000 2.922 191 T HA 0.331 4.675 4.350 -0.009 0.000 0.281 191 T C 1.145 175.809 174.700 -0.061 0.000 1.005 191 T CA 0.213 62.431 62.100 0.196 0.000 0.982 191 T CB 1.332 70.272 68.868 0.120 0.000 1.158 191 T HN 0.828 nan 8.240 nan 0.000 0.566 192 T N -2.008 112.394 114.554 -0.254 0.000 3.085 192 T HA 0.125 4.470 4.350 -0.009 0.000 0.263 192 T C 1.268 175.850 174.700 -0.196 0.000 1.127 192 T CA 0.326 62.190 62.100 -0.394 0.000 1.103 192 T CB -0.395 68.285 68.868 -0.314 0.000 0.921 192 T HN 0.654 nan 8.240 nan 0.000 0.510 193 K N 0.640 120.944 120.400 -0.160 0.000 2.505 193 K HA 0.304 4.618 4.320 -0.009 0.000 0.192 193 K C 0.133 176.759 176.600 0.044 0.000 1.025 193 K CA 0.258 56.449 56.287 -0.161 0.000 1.086 193 K CB -0.137 32.186 32.500 -0.295 0.000 0.840 193 K HN 0.477 nan 8.250 nan 0.000 0.514 194 M N 0.926 120.567 119.600 0.068 0.000 2.530 194 M HA 0.400 4.875 4.480 -0.009 0.000 0.307 194 M C -1.006 175.367 176.300 0.120 0.000 1.161 194 M CA -0.743 54.636 55.300 0.132 0.000 0.903 194 M CB 2.299 35.005 32.600 0.177 0.000 1.711 194 M HN -0.159 nan 8.290 nan 0.000 0.451 195 L N 1.467 122.772 121.223 0.137 0.000 2.341 195 L HA 0.601 4.935 4.340 -0.009 0.000 0.278 195 L C -1.098 175.879 176.870 0.178 0.000 1.005 195 L CA -0.768 54.158 54.840 0.144 0.000 0.818 195 L CB 2.065 44.197 42.059 0.122 0.000 1.259 195 L HN 0.778 nan 8.230 nan 0.000 0.418 196 c N 2.580 121.280 118.600 0.167 0.000 2.365 196 c HA 0.916 5.480 4.570 -0.009 0.000 0.351 196 c C 0.489 174.687 174.090 0.180 0.000 1.240 196 c CA -0.452 55.994 56.329 0.196 0.000 2.062 196 c CB 0.843 43.472 42.510 0.199 0.000 2.387 196 c HN 0.895 nan 8.230 nan 0.000 0.537 197 A N 1.651 124.614 122.820 0.237 0.000 2.549 197 A HA 1.011 5.325 4.320 -0.009 0.000 0.297 197 A C -0.812 176.866 177.584 0.157 0.000 1.061 197 A CA 0.048 52.158 52.037 0.123 0.000 0.690 197 A CB 1.406 20.374 19.000 -0.053 0.000 1.287 197 A HN 1.801 nan 8.150 nan 0.000 0.402 198 A N 0.564 123.412 122.820 0.047 0.000 2.564 198 A HA 0.683 4.998 4.320 -0.009 0.000 0.291 198 A C -1.749 175.729 177.584 -0.176 0.000 1.102 198 A CA -0.341 51.687 52.037 -0.014 0.000 0.660 198 A CB 0.808 19.821 19.000 0.022 0.000 1.283 198 A HN 0.959 nan 8.150 nan 0.000 0.430 199 D N -0.028 120.221 120.400 -0.252 0.000 2.304 199 D HA 0.484 5.118 4.640 -0.009 0.000 0.250 199 D C -1.709 174.179 176.300 -0.685 0.000 1.107 199 D CA -1.678 52.128 54.000 -0.324 0.000 0.885 199 D CB 1.413 42.089 40.800 -0.206 0.000 1.192 199 D HN 0.051 nan 8.370 nan 0.000 0.436 200 P HA -0.102 nan 4.420 nan 0.000 0.218 200 P C 0.704 177.580 177.300 -0.706 0.000 1.148 200 P CA 0.983 63.724 63.100 -0.599 0.000 0.822 200 P CB 0.285 31.818 31.700 -0.278 0.000 0.784 201 Q N -2.734 116.790 119.800 -0.459 0.000 2.320 201 Q HA 0.019 4.354 4.340 -0.009 0.000 0.201 201 Q C 0.060 176.007 176.000 -0.088 0.000 0.910 201 Q CA 0.046 55.711 55.803 -0.230 0.000 0.946 201 Q CB -0.514 28.169 28.738 -0.093 0.000 1.062 201 Q HN 0.393 nan 8.270 nan 0.000 0.503 202 W N 0.618 121.909 121.300 -0.015 0.000 5.271 202 W HA -0.281 4.374 4.660 -0.009 0.000 0.364 202 W C 0.940 177.447 176.519 -0.019 0.000 1.342 202 W CA 0.282 57.614 57.345 -0.022 0.000 0.899 202 W CB -1.461 27.977 29.460 -0.036 0.000 2.450 202 W HN 0.071 nan 8.180 nan 0.000 1.508 203 K N -1.046 119.401 120.400 0.078 0.000 2.354 203 K HA 0.190 4.505 4.320 -0.009 0.000 0.194 203 K C 0.856 177.470 176.600 0.024 0.000 1.038 203 K CA 0.727 57.045 56.287 0.052 0.000 1.052 203 K CB 1.169 33.678 32.500 0.014 0.000 0.861 203 K HN 0.104 nan 8.250 nan 0.000 0.535 204 T N 0.358 114.918 114.554 0.011 0.000 2.909 204 T HA 0.460 4.804 4.350 -0.009 0.000 0.299 204 T C -1.999 172.712 174.700 0.018 0.000 1.073 204 T CA -0.495 61.602 62.100 -0.006 0.000 0.999 204 T CB 1.791 70.635 68.868 -0.040 0.000 1.098 204 T HN 0.025 nan 8.240 nan 0.000 0.477 205 D N 0.323 120.735 120.400 0.021 0.000 2.755 205 D HA 0.381 5.015 4.640 -0.009 0.000 0.277 205 D C -0.492 175.829 176.300 0.036 0.000 1.261 205 D CA -0.196 53.838 54.000 0.056 0.000 0.759 205 D CB 1.470 42.321 40.800 0.085 0.000 1.279 205 D HN 0.623 nan 8.370 nan 0.000 0.420 206 S N -0.406 115.334 115.700 0.066 0.000 2.655 206 S HA 0.730 5.195 4.470 -0.009 0.000 0.265 206 S C 0.185 174.789 174.600 0.006 0.000 1.240 206 S CA -0.429 57.789 58.200 0.030 0.000 0.986 206 S CB 1.339 64.578 63.200 0.064 0.000 0.985 206 S HN 0.767 nan 8.310 nan 0.000 0.562 207 c N -0.505 118.085 118.600 -0.015 0.000 3.284 207 c HA 0.463 5.028 4.570 -0.009 0.000 0.348 207 c C -0.917 173.160 174.090 -0.021 0.000 1.448 207 c CA -0.569 55.753 56.329 -0.012 0.000 1.223 207 c CB 0.869 43.366 42.510 -0.021 0.000 1.588 207 c HN 1.123 nan 8.230 nan 0.000 0.451 208 Q N 0.866 120.669 119.800 0.006 0.000 2.304 208 Q HA 0.377 4.712 4.340 -0.009 0.000 0.315 208 Q C 1.148 177.122 176.000 -0.044 0.000 1.075 208 Q CA 2.124 57.952 55.803 0.042 0.000 0.988 208 Q CB 0.186 28.985 28.738 0.102 0.000 1.146 208 Q HN 1.882 nan 8.270 nan 0.000 0.383 209 G N 3.698 112.530 108.800 0.054 0.000 2.254 209 G HA2 -0.218 3.737 3.960 -0.009 0.000 0.225 209 G HA3 -0.218 3.737 3.960 -0.009 0.000 0.225 209 G C 0.399 175.362 174.900 0.104 0.000 1.003 209 G CA 0.209 45.316 45.100 0.011 0.000 0.622 209 G HN 0.745 nan 8.290 nan 0.000 0.507 210 D N 1.288 121.713 120.400 0.041 0.000 2.349 210 D HA 0.201 4.835 4.640 -0.009 0.000 0.215 210 D C 1.281 177.658 176.300 0.129 0.000 1.016 210 D CA 0.695 54.756 54.000 0.103 0.000 0.870 210 D CB 0.183 41.003 40.800 0.032 0.000 0.917 210 D HN 0.384 nan 8.370 nan 0.000 0.524 211 S N -0.532 115.225 115.700 0.094 0.000 2.558 211 S HA 0.304 4.768 4.470 -0.009 0.000 0.288 211 S C 1.603 176.193 174.600 -0.017 0.000 1.318 211 S CA 0.662 58.884 58.200 0.038 0.000 1.056 211 S CB 1.135 64.367 63.200 0.053 0.000 0.853 211 S HN 0.454 nan 8.310 nan 0.000 0.505 212 G N 1.765 110.540 108.800 -0.041 0.000 2.253 212 G HA2 -0.204 3.750 3.960 -0.009 0.000 0.251 212 G HA3 -0.204 3.750 3.960 -0.009 0.000 0.251 212 G C 0.451 175.419 174.900 0.113 0.000 0.998 212 G CA 0.011 45.105 45.100 -0.011 0.000 0.621 212 G HN 1.133 nan 8.290 nan 0.000 0.524 213 G N 0.945 109.865 108.800 0.199 0.000 2.599 213 G HA2 0.594 4.549 3.960 -0.009 0.000 0.264 213 G HA3 0.594 4.549 3.960 -0.009 0.000 0.264 213 G C -1.847 173.234 174.900 0.301 0.000 1.200 213 G CA -0.233 45.071 45.100 0.339 0.000 0.896 213 G HN 0.365 nan 8.290 nan 0.000 0.536 214 P HA 0.216 nan 4.420 nan 0.000 0.279 214 P C -0.909 176.510 177.300 0.198 0.000 1.239 214 P CA -0.436 62.828 63.100 0.274 0.000 0.789 214 P CB 1.724 33.640 31.700 0.361 0.000 0.933 215 L N 4.885 126.168 121.223 0.100 0.000 2.294 215 L HA 0.375 4.710 4.340 -0.009 0.000 0.283 215 L C -0.976 175.858 176.870 -0.061 0.000 1.015 215 L CA -0.573 54.232 54.840 -0.059 0.000 0.831 215 L CB 1.224 43.093 42.059 -0.317 0.000 1.217 215 L HN 0.056 nan 8.230 nan 0.000 0.420 216 V N 4.928 124.815 119.914 -0.045 0.000 2.398 216 V HA 0.463 4.577 4.120 -0.009 0.000 0.286 216 V C -0.400 175.637 176.094 -0.094 0.000 1.026 216 V CA -0.381 61.858 62.300 -0.102 0.000 0.868 216 V CB 1.371 33.116 31.823 -0.130 0.000 0.982 216 V HN 0.908 nan 8.190 nan 0.000 0.443 217 c N 3.204 121.741 118.600 -0.105 0.000 2.417 217 c HA 0.564 5.129 4.570 -0.009 0.000 0.324 217 c C 0.700 174.741 174.090 -0.081 0.000 1.240 217 c CA -0.767 55.512 56.329 -0.083 0.000 1.632 217 c CB 1.439 43.904 42.510 -0.075 0.000 2.241 217 c HN 0.824 nan 8.230 nan 0.000 0.499 218 S N 2.229 117.892 115.700 -0.061 0.000 2.448 218 S HA 0.558 5.023 4.470 -0.009 0.000 0.279 218 S C -0.807 173.764 174.600 -0.048 0.000 1.195 218 S CA -0.253 57.915 58.200 -0.054 0.000 1.051 218 S CB -0.164 63.015 63.200 -0.035 0.000 0.948 218 S HN 0.594 nan 8.310 nan 0.000 0.493 219 L N 5.429 126.623 121.223 -0.047 0.000 2.406 219 L HA 0.467 4.802 4.340 -0.009 0.000 0.272 219 L C 0.239 177.089 176.870 -0.034 0.000 0.980 219 L CA 0.413 55.229 54.840 -0.040 0.000 0.831 219 L CB 1.226 43.261 42.059 -0.040 0.000 1.253 219 L HN 0.916 nan 8.230 nan 0.000 0.406 220 Q N 4.125 123.907 119.800 -0.029 0.000 2.461 220 Q HA -0.228 4.106 4.340 -0.009 0.000 0.273 220 Q C 1.013 177.000 176.000 -0.022 0.000 1.163 220 Q CA 1.071 56.860 55.803 -0.024 0.000 0.929 220 Q CB -1.662 27.064 28.738 -0.021 0.000 1.334 220 Q HN 1.374 nan 8.270 nan 0.000 0.499 221 G N -0.042 108.744 108.800 -0.023 0.000 2.213 221 G HA2 -0.339 3.615 3.960 -0.009 0.000 0.226 221 G HA3 -0.339 3.615 3.960 -0.009 0.000 0.226 221 G C -0.007 174.878 174.900 -0.023 0.000 0.992 221 G CA 0.090 45.178 45.100 -0.019 0.000 0.632 221 G HN 0.388 nan 8.290 nan 0.000 0.511 222 R N 0.699 121.179 120.500 -0.034 0.000 2.494 222 R HA 0.655 4.989 4.340 -0.009 0.000 0.305 222 R C 0.294 176.552 176.300 -0.069 0.000 0.959 222 R CA -1.057 55.017 56.100 -0.043 0.000 0.864 222 R CB 0.445 30.721 30.300 -0.040 0.000 1.159 222 R HN 0.072 nan 8.270 nan 0.000 0.446 223 M N 3.381 122.925 119.600 -0.092 0.000 2.246 223 M HA 0.122 4.596 4.480 -0.009 0.000 0.350 223 M C -0.555 175.620 176.300 -0.208 0.000 1.406 223 M CA 0.701 55.906 55.300 -0.158 0.000 1.089 223 M CB 0.909 33.386 32.600 -0.205 0.000 1.782 223 M HN 0.612 nan 8.290 nan 0.000 0.457 224 T N 3.913 118.349 114.554 -0.197 0.000 2.886 224 T HA 0.424 4.769 4.350 -0.009 0.000 0.292 224 T C -0.652 173.945 174.700 -0.171 0.000 1.012 224 T CA -0.663 61.340 62.100 -0.162 0.000 0.982 224 T CB 2.017 70.827 68.868 -0.097 0.000 1.018 224 T HN 0.531 nan 8.240 nan 0.000 0.451 225 L N 3.554 124.687 121.223 -0.150 0.000 2.401 225 L HA 0.340 4.674 4.340 -0.009 0.000 0.283 225 L C 1.254 178.100 176.870 -0.040 0.000 1.151 225 L CA 0.669 55.446 54.840 -0.105 0.000 0.942 225 L CB -0.240 41.774 42.059 -0.075 0.000 1.283 225 L HN 0.744 nan 8.230 nan 0.000 0.442 226 T N 2.396 116.921 114.554 -0.047 0.000 2.937 226 T HA 0.291 4.635 4.350 -0.009 0.000 0.260 226 T C 0.652 175.366 174.700 0.022 0.000 1.051 226 T CA 0.793 62.882 62.100 -0.019 0.000 1.141 226 T CB 0.079 68.918 68.868 -0.049 0.000 0.879 226 T HN 0.683 nan 8.240 nan 0.000 0.459 227 G N 0.140 108.953 108.800 0.020 0.000 2.695 227 G HA2 0.588 4.543 3.960 -0.009 0.000 0.290 227 G HA3 0.588 4.543 3.960 -0.009 0.000 0.290 227 G C -1.864 173.137 174.900 0.169 0.000 1.410 227 G CA -0.583 44.579 45.100 0.103 0.000 0.844 227 G HN 0.061 nan 8.290 nan 0.000 0.478 228 I N 1.228 121.941 120.570 0.239 0.000 2.436 228 I HA 0.269 4.433 4.170 -0.009 0.000 0.289 228 I C 0.522 176.784 176.117 0.241 0.000 1.010 228 I CA -1.045 60.380 61.300 0.208 0.000 1.098 228 I CB 1.359 39.419 38.000 0.101 0.000 1.266 228 I HN 0.190 nan 8.210 nan 0.000 0.434 229 V N 5.680 125.731 119.914 0.228 0.000 2.539 229 V HA -0.003 4.111 4.120 -0.009 0.000 0.300 229 V C 1.142 177.190 176.094 -0.077 0.000 1.019 229 V CA 0.829 63.103 62.300 -0.044 0.000 1.160 229 V CB 0.506 32.350 31.823 0.036 0.000 0.901 229 V HN 1.024 nan 8.190 nan 0.000 0.481 230 S N 4.782 120.372 115.700 -0.183 0.000 3.429 230 S HA 0.335 4.800 4.470 -0.009 0.000 0.237 230 S C -0.138 174.513 174.600 0.085 0.000 1.037 230 S CA 0.029 58.255 58.200 0.044 0.000 0.806 230 S CB 0.593 63.867 63.200 0.123 0.000 0.882 230 S HN 0.898 nan 8.310 nan 0.000 0.556 231 W N 0.083 121.238 121.300 -0.242 0.000 3.005 231 W HA 0.632 5.286 4.660 -0.010 0.000 0.343 231 W C -0.700 175.702 176.519 -0.194 0.000 1.243 231 W CA -0.589 56.613 57.345 -0.239 0.000 1.186 231 W CB 0.404 29.741 29.460 -0.206 0.000 1.453 231 W HN 0.554 nan 8.180 nan 0.000 0.575 232 G N 1.247 110.190 108.800 0.239 0.000 2.519 232 G HA2 0.418 4.372 3.960 -0.009 0.000 0.292 232 G HA3 0.418 4.372 3.960 -0.009 0.000 0.292 232 G C -2.222 172.848 174.900 0.284 0.000 1.507 232 G CA -1.328 43.870 45.100 0.164 0.000 0.806 232 G HN 0.598 nan 8.290 nan 0.000 0.523 233 R N 0.806 121.527 120.500 0.368 0.000 2.248 233 R HA 0.584 4.919 4.340 -0.009 0.000 0.337 233 R C 1.046 177.431 176.300 0.143 0.000 1.106 233 R CA 1.251 57.511 56.100 0.265 0.000 0.959 233 R CB -0.190 30.305 30.300 0.326 0.000 1.075 233 R HN 2.332 nan 8.270 nan 0.000 0.480 234 G N 2.381 111.240 108.800 0.099 0.000 2.645 234 G HA2 -0.261 3.693 3.960 -0.009 0.000 0.239 234 G HA3 -0.261 3.693 3.960 -0.009 0.000 0.239 234 G C -0.953 173.986 174.900 0.066 0.000 1.331 234 G CA -0.228 44.911 45.100 0.065 0.000 0.890 234 G HN 0.796 nan 8.290 nan 0.000 0.572 235 c N -0.135 118.497 118.600 0.053 0.000 2.397 235 c HA 0.839 5.403 4.570 -0.009 0.000 0.325 235 c C 1.095 175.223 174.090 0.064 0.000 1.201 235 c CA 0.774 57.136 56.329 0.056 0.000 1.377 235 c CB 0.303 42.837 42.510 0.041 0.000 2.038 235 c HN 2.676 nan 8.230 nan 0.000 0.457 236 A N 3.162 126.042 122.820 0.100 0.000 2.872 236 A HA -0.185 4.130 4.320 -0.009 0.000 0.273 236 A C -0.087 177.575 177.584 0.129 0.000 1.442 236 A CA 0.702 52.827 52.037 0.148 0.000 0.801 236 A CB -2.030 17.034 19.000 0.106 0.000 1.031 236 A HN 0.838 nan 8.150 nan 0.000 0.582 237 L N -0.184 121.066 121.223 0.045 0.000 2.312 237 L HA 0.304 4.638 4.340 -0.009 0.000 0.281 237 L C 0.982 177.614 176.870 -0.397 0.000 1.070 237 L CA -0.502 54.271 54.840 -0.111 0.000 0.805 237 L CB 1.276 43.265 42.059 -0.118 0.000 1.174 237 L HN 0.482 nan 8.230 nan 0.000 0.434 238 K N 3.422 123.463 120.400 -0.598 0.000 2.484 238 K HA -0.079 4.236 4.320 -0.009 0.000 0.280 238 K C -0.197 175.580 176.600 -1.372 0.000 1.013 238 K CA 0.107 55.573 56.287 -1.368 0.000 1.029 238 K CB 0.288 32.261 32.500 -0.878 0.000 0.902 238 K HN 0.627 nan 8.250 nan 0.000 0.481 239 D N 2.166 121.239 120.400 -2.211 0.000 3.012 239 D HA -0.142 4.493 4.640 -0.009 0.000 0.222 239 D C -0.943 174.608 176.300 -1.248 0.000 1.167 239 D CA 1.080 54.071 54.000 -1.682 0.000 0.854 239 D CB -0.345 39.730 40.800 -1.209 0.000 1.107 239 D HN 0.509 nan 8.370 nan 0.000 0.421 240 K N 0.096 119.985 120.400 -0.851 0.000 2.624 240 K HA 0.362 4.676 4.320 -0.009 0.000 0.200 240 K C -2.547 174.059 176.600 0.009 0.000 1.036 240 K CA -1.510 54.516 56.287 -0.435 0.000 1.029 240 K CB 1.639 34.007 32.500 -0.220 0.000 1.317 240 K HN 0.042 nan 8.250 nan 0.000 0.555 241 P HA -0.009 nan 4.420 nan 0.000 0.270 241 P C 0.516 177.961 177.300 0.242 0.000 1.223 241 P CA -0.101 63.192 63.100 0.321 0.000 0.785 241 P CB 0.635 32.543 31.700 0.346 0.000 0.923 242 G N 0.289 109.195 108.800 0.176 0.000 2.491 242 G HA2 0.410 4.365 3.960 -0.009 0.000 0.242 242 G HA3 0.410 4.365 3.960 -0.009 0.000 0.242 242 G C -0.770 174.014 174.900 -0.195 0.000 1.266 242 G CA -0.183 44.894 45.100 -0.039 0.000 0.844 242 G HN 0.341 nan 8.290 nan 0.000 0.571 243 V N 1.742 121.244 119.914 -0.688 0.000 2.680 243 V HA 0.548 4.662 4.120 -0.009 0.000 0.309 243 V C -1.062 174.583 176.094 -0.749 0.000 1.052 243 V CA -0.751 61.114 62.300 -0.726 0.000 0.908 243 V CB 1.567 32.406 31.823 -1.640 0.000 1.001 243 V HN 0.686 nan 8.190 nan 0.000 0.431 244 Y N 0.145 120.333 120.300 -0.187 0.000 2.477 244 Y HA 0.458 5.002 4.550 -0.010 0.000 0.347 244 Y C 0.682 176.591 175.900 0.015 0.000 0.981 244 Y CA -0.822 57.249 58.100 -0.048 0.000 1.033 244 Y CB 2.115 40.566 38.460 -0.015 0.000 1.245 244 Y HN 0.562 nan 8.280 nan 0.000 0.455 245 T N 3.342 117.999 114.554 0.171 0.000 2.867 245 T HA 0.060 4.405 4.350 -0.009 0.000 0.297 245 T C 0.215 175.047 174.700 0.220 0.000 0.989 245 T CA -0.221 61.982 62.100 0.173 0.000 1.159 245 T CB 0.013 68.910 68.868 0.049 0.000 0.928 245 T HN 0.428 nan 8.240 nan 0.000 0.538 246 R N 3.858 124.520 120.500 0.270 0.000 2.272 246 R HA 0.220 4.555 4.340 -0.009 0.000 0.334 246 R C 0.934 177.436 176.300 0.337 0.000 1.117 246 R CA -0.311 55.930 56.100 0.236 0.000 0.966 246 R CB -0.033 30.365 30.300 0.164 0.000 1.049 246 R HN 0.521 nan 8.270 nan 0.000 0.477 247 V N 2.991 123.056 119.914 0.251 0.000 2.407 247 V HA -0.282 3.833 4.120 -0.009 0.000 0.248 247 V C 2.246 178.478 176.094 0.230 0.000 1.055 247 V CA 2.248 64.706 62.300 0.263 0.000 1.049 247 V CB -0.413 31.497 31.823 0.144 0.000 0.662 247 V HN 0.922 nan 8.190 nan 0.000 0.455 248 S N 0.075 115.855 115.700 0.134 0.000 2.419 248 S HA -0.326 4.138 4.470 -0.009 0.000 0.235 248 S C 1.898 176.501 174.600 0.006 0.000 1.019 248 S CA 1.867 60.094 58.200 0.045 0.000 0.982 248 S CB -0.778 62.431 63.200 0.014 0.000 0.789 248 S HN 0.819 nan 8.310 nan 0.000 0.490 249 H N 0.606 119.638 119.070 -0.064 0.000 2.457 249 H HA 0.124 4.676 4.556 -0.006 0.000 0.294 249 H C 0.955 176.073 175.328 -0.349 0.000 1.064 249 H CA 1.430 57.317 56.048 -0.268 0.000 1.330 249 H CB -0.339 29.135 29.762 -0.480 0.000 1.395 249 H HN 0.526 nan 8.280 nan 0.000 0.541 250 F N -0.107 119.864 119.950 0.034 0.000 2.732 250 F HA 0.128 4.649 4.527 -0.010 0.000 0.303 250 F C 1.573 177.438 175.800 0.108 0.000 1.110 250 F CA -0.157 57.891 58.000 0.079 0.000 1.355 250 F CB 0.105 39.187 39.000 0.136 0.000 1.081 250 F HN 0.121 nan 8.300 nan 0.000 0.565 251 L N 0.583 121.873 121.223 0.112 0.000 2.043 251 L HA -0.205 4.129 4.340 -0.009 0.000 0.212 251 L C -0.331 176.576 176.870 0.060 0.000 1.075 251 L CA 1.604 56.483 54.840 0.066 0.000 0.752 251 L CB -1.929 40.108 42.059 -0.036 0.000 0.891 251 L HN 0.111 nan 8.230 nan 0.000 0.432 252 P HA -0.207 nan 4.420 nan 0.000 0.217 252 P C 1.244 178.639 177.300 0.159 0.000 1.150 252 P CA 1.243 64.370 63.100 0.045 0.000 0.832 252 P CB -0.094 31.607 31.700 0.002 0.000 0.787 253 W N 0.323 121.675 121.300 0.086 0.000 2.381 253 W HA -0.090 4.566 4.660 -0.007 0.000 0.301 253 W C 1.934 178.546 176.519 0.155 0.000 1.205 253 W CA 1.156 58.618 57.345 0.194 0.000 1.285 253 W CB -0.638 29.003 29.460 0.302 0.000 1.133 253 W HN -0.227 nan 8.180 nan 0.000 0.521 254 I N 0.514 121.312 120.570 0.380 0.000 2.179 254 I HA -0.318 3.846 4.170 -0.009 0.000 0.242 254 I C 2.735 178.748 176.117 -0.173 0.000 1.088 254 I CA 1.853 63.188 61.300 0.057 0.000 1.357 254 I CB -0.724 37.367 38.000 0.153 0.000 1.051 254 I HN 0.005 nan 8.210 nan 0.000 0.409 255 R N 0.918 121.357 120.500 -0.101 0.000 2.075 255 R HA -0.172 4.163 4.340 -0.009 0.000 0.232 255 R C 2.494 178.668 176.300 -0.210 0.000 1.126 255 R CA 1.919 57.928 56.100 -0.153 0.000 0.963 255 R CB -0.273 29.973 30.300 -0.089 0.000 0.858 255 R HN 0.386 nan 8.270 nan 0.000 0.435 256 S N -0.299 115.280 115.700 -0.202 0.000 2.402 256 S HA -0.124 4.340 4.470 -0.009 0.000 0.229 256 S C 1.505 175.803 174.600 -0.503 0.000 1.021 256 S CA 0.730 58.752 58.200 -0.296 0.000 0.974 256 S CB -0.358 62.701 63.200 -0.234 0.000 0.800 256 S HN 0.524 nan 8.310 nan 0.000 0.484 257 H N 1.623 120.352 119.070 -0.568 0.000 2.539 257 H HA 0.206 4.759 4.556 -0.007 0.000 0.267 257 H C 0.866 175.774 175.328 -0.701 0.000 0.982 257 H CA 0.987 56.642 56.048 -0.656 0.000 1.146 257 H CB 0.071 29.212 29.762 -1.035 0.000 1.382 257 H HN 0.670 nan 8.280 nan 0.000 0.577 258 T N 0.000 114.173 114.554 -0.634 0.000 3.816 258 T HA 0.000 4.344 4.350 -0.009 0.000 0.228 258 T CA 0.000 61.581 62.100 -0.864 0.000 1.349 258 T CB 0.000 68.211 68.868 -1.095 0.000 0.612 258 T HN 0.000 nan 8.240 nan 0.000 0.658