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 1ksn_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY GIYTKVTAFL KWIDRSMKT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.090 176.117 -0.045 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 16 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 17 V N 4.691 124.593 119.914 -0.021 0.000 2.407 17 V HA 0.800 4.915 4.120 -0.008 0.000 0.278 17 V C 1.005 177.096 176.094 -0.005 0.000 1.037 17 V CA 0.835 63.123 62.300 -0.020 0.000 0.900 17 V CB 0.604 32.442 31.823 0.026 0.000 0.983 17 V HN 1.202 nan 8.190 nan 0.000 0.459 18 G N 3.955 112.748 108.800 -0.011 0.000 2.527 18 G HA2 0.258 4.213 3.960 -0.008 0.000 0.268 18 G HA3 0.258 4.213 3.960 -0.008 0.000 0.268 18 G C 0.653 175.546 174.900 -0.012 0.000 1.175 18 G CA -0.235 44.867 45.100 0.004 0.000 0.962 18 G HN 2.426 nan 8.290 nan 0.000 0.560 19 G N -1.705 107.093 108.800 -0.003 0.000 2.907 19 G HA2 0.246 4.201 3.960 -0.008 0.000 0.242 19 G HA3 0.246 4.201 3.960 -0.008 0.000 0.242 19 G C -0.089 174.799 174.900 -0.020 0.000 1.448 19 G CA 1.060 46.154 45.100 -0.011 0.000 0.911 19 G HN 1.453 nan 8.290 nan 0.000 0.553 20 Q N -0.314 119.470 119.800 -0.026 0.000 2.378 20 Q HA 0.486 4.821 4.340 -0.008 0.000 0.276 20 Q C 0.150 176.117 176.000 -0.055 0.000 1.083 20 Q CA -0.832 54.951 55.803 -0.033 0.000 0.856 20 Q CB 1.510 30.234 28.738 -0.023 0.000 1.383 20 Q HN 0.738 nan 8.270 nan 0.000 0.458 21 E N 0.202 120.367 120.200 -0.059 0.000 2.373 21 E HA 0.108 4.453 4.350 -0.008 0.000 0.267 21 E C -0.726 175.819 176.600 -0.092 0.000 1.032 21 E CA -0.223 56.127 56.400 -0.083 0.000 0.889 21 E CB 0.777 30.437 29.700 -0.066 0.000 0.984 21 E HN 0.421 nan 8.360 nan 0.000 0.425 22 c N 5.230 123.752 118.600 -0.130 0.000 2.627 22 c HA 0.127 4.692 4.570 -0.008 0.000 0.404 22 c C 0.557 174.575 174.090 -0.120 0.000 1.340 22 c CA -0.583 55.663 56.329 -0.139 0.000 1.758 22 c CB -0.727 41.667 42.510 -0.193 0.000 2.501 22 c HN 0.544 nan 8.230 nan 0.000 0.588 23 K N 1.886 122.225 120.400 -0.103 0.000 2.155 23 K HA 0.200 4.515 4.320 -0.008 0.000 0.237 23 K C 0.081 176.618 176.600 -0.104 0.000 1.040 23 K CA -0.595 55.641 56.287 -0.085 0.000 0.912 23 K CB 0.197 32.658 32.500 -0.064 0.000 1.137 23 K HN 0.570 nan 8.250 nan 0.000 0.498 24 D N 0.061 120.411 120.400 -0.083 0.000 2.520 24 D HA 0.137 4.773 4.640 -0.008 0.000 0.243 24 D C 0.894 177.124 176.300 -0.118 0.000 1.160 24 D CA 1.754 55.700 54.000 -0.089 0.000 0.877 24 D CB -0.025 40.738 40.800 -0.062 0.000 1.150 24 D HN 0.620 nan 8.370 nan 0.000 0.494 25 G N 3.406 112.115 108.800 -0.152 0.000 2.175 25 G HA2 -0.378 3.577 3.960 -0.008 0.000 0.265 25 G HA3 -0.378 3.577 3.960 -0.008 0.000 0.265 25 G C 1.059 175.783 174.900 -0.293 0.000 0.979 25 G CA 0.645 45.625 45.100 -0.201 0.000 0.663 25 G HN 0.607 nan 8.290 nan 0.000 0.533 26 E N -1.032 118.997 120.200 -0.285 0.000 2.072 26 E HA 0.002 4.347 4.350 -0.008 0.000 0.190 26 E C 0.882 177.144 176.600 -0.563 0.000 0.982 26 E CA 1.306 57.509 56.400 -0.329 0.000 0.803 26 E CB -0.020 29.557 29.700 -0.205 0.000 0.755 26 E HN 0.579 nan 8.360 nan 0.000 0.453 27 c N 1.827 120.062 118.600 -0.608 0.000 3.273 27 c HA 0.256 4.822 4.570 -0.008 0.000 0.227 27 c C -1.535 171.951 174.090 -1.008 0.000 1.409 27 c CA -1.194 54.596 56.329 -0.899 0.000 1.516 27 c CB 0.025 42.281 42.510 -0.422 0.000 1.853 27 c HN 0.309 nan 8.230 nan 0.000 0.472 28 P HA -0.086 nan 4.420 nan 0.000 0.226 28 P C 0.842 177.866 177.300 -0.461 0.000 1.153 28 P CA 1.289 63.977 63.100 -0.688 0.000 0.777 28 P CB 0.007 31.375 31.700 -0.554 0.000 0.794 29 W N -0.180 121.076 121.300 -0.074 0.000 3.256 29 W HA 0.351 5.006 4.660 -0.008 0.000 0.269 29 W C 0.713 177.238 176.519 0.011 0.000 1.310 29 W CA -0.630 56.693 57.345 -0.037 0.000 1.673 29 W CB -1.601 27.833 29.460 -0.043 0.000 1.115 29 W HN -0.095 nan 8.180 nan 0.000 0.686 30 Q N 2.447 122.258 119.800 0.019 0.000 2.313 30 Q HA 0.463 4.799 4.340 -0.008 0.000 0.266 30 Q C -0.296 175.778 176.000 0.122 0.000 0.989 30 Q CA 0.296 56.170 55.803 0.119 0.000 0.890 30 Q CB 0.987 29.748 28.738 0.039 0.000 1.200 30 Q HN 0.239 nan 8.270 nan 0.000 0.396 31 A N 3.767 126.674 122.820 0.144 0.000 2.386 31 A HA 0.821 5.136 4.320 -0.008 0.000 0.308 31 A C -1.788 175.849 177.584 0.089 0.000 1.128 31 A CA -0.773 51.329 52.037 0.108 0.000 0.789 31 A CB 1.435 20.498 19.000 0.104 0.000 1.325 31 A HN 0.723 nan 8.150 nan 0.000 0.437 32 L N 0.983 122.217 121.223 0.018 0.000 2.482 32 L HA 0.509 4.844 4.340 -0.008 0.000 0.269 32 L C -1.397 175.375 176.870 -0.163 0.000 0.967 32 L CA -0.203 54.586 54.840 -0.084 0.000 0.851 32 L CB 1.390 43.337 42.059 -0.188 0.000 1.242 32 L HN 0.617 nan 8.230 nan 0.000 0.404 33 L N 6.234 127.261 121.223 -0.326 0.000 2.361 33 L HA 0.406 4.742 4.340 -0.008 0.000 0.278 33 L C -0.139 176.319 176.870 -0.686 0.000 1.113 33 L CA -0.288 54.246 54.840 -0.510 0.000 0.849 33 L CB 0.529 41.985 42.059 -1.004 0.000 1.155 33 L HN 0.650 nan 8.230 nan 0.000 0.452 34 I N 0.522 120.978 120.570 -0.190 0.000 2.603 34 I HA 0.512 4.677 4.170 -0.008 0.000 0.300 34 I C -0.157 176.187 176.117 0.379 0.000 1.017 34 I CA -0.906 60.402 61.300 0.014 0.000 1.098 34 I CB 1.642 39.649 38.000 0.012 0.000 1.279 34 I HN 0.500 nan 8.210 nan 0.000 0.437 35 N N 2.585 121.563 118.700 0.464 0.000 2.413 35 N HA 0.143 4.878 4.740 -0.008 0.000 0.266 35 N C 0.547 176.179 175.510 0.204 0.000 1.238 35 N CA -0.486 52.800 53.050 0.394 0.000 0.972 35 N CB 0.331 38.974 38.487 0.260 0.000 1.210 35 N HN 0.761 nan 8.380 nan 0.000 0.547 36 E N -0.841 119.445 120.200 0.143 0.000 2.273 36 E HA -0.195 4.151 4.350 -0.008 0.000 0.198 36 E C 0.284 176.922 176.600 0.064 0.000 1.002 36 E CA 1.440 57.890 56.400 0.084 0.000 0.828 36 E CB -0.317 29.416 29.700 0.055 0.000 0.747 36 E HN 0.586 nan 8.360 nan 0.000 0.491 37 E N 0.287 120.530 120.200 0.071 0.000 2.419 37 E HA 0.115 4.460 4.350 -0.008 0.000 0.190 37 E C -0.457 176.173 176.600 0.051 0.000 1.040 37 E CA -0.097 56.334 56.400 0.052 0.000 0.900 37 E CB -0.551 29.176 29.700 0.046 0.000 1.054 37 E HN 0.424 nan 8.360 nan 0.000 0.462 38 N N 0.741 119.478 118.700 0.061 0.000 2.800 38 N HA -0.212 4.524 4.740 -0.008 0.000 0.250 38 N C -0.358 175.170 175.510 0.030 0.000 1.078 38 N CA 0.631 53.705 53.050 0.039 0.000 0.804 38 N CB -0.514 37.982 38.487 0.016 0.000 1.135 38 N HN 0.003 nan 8.380 nan 0.000 0.565 39 E N 0.617 120.859 120.200 0.070 0.000 2.156 39 E HA 0.513 4.858 4.350 -0.008 0.000 0.279 39 E C 0.294 176.942 176.600 0.081 0.000 0.965 39 E CA -0.375 56.062 56.400 0.062 0.000 0.789 39 E CB 1.036 30.788 29.700 0.086 0.000 1.098 39 E HN 0.276 nan 8.360 nan 0.000 0.397 40 G N 3.370 112.151 108.800 -0.032 0.000 2.378 40 G HA2 0.258 4.214 3.960 -0.008 0.000 0.255 40 G HA3 0.258 4.214 3.960 -0.008 0.000 0.255 40 G C 0.137 175.029 174.900 -0.013 0.000 1.270 40 G CA -0.193 44.829 45.100 -0.131 0.000 0.876 40 G HN 0.622 nan 8.290 nan 0.000 0.521 41 F N -0.408 119.530 119.950 -0.020 0.000 2.789 41 F HA 0.569 5.093 4.527 -0.006 0.000 0.320 41 F C 0.459 176.251 175.800 -0.013 0.000 1.079 41 F CA -1.379 56.616 58.000 -0.008 0.000 1.205 41 F CB 0.036 39.027 39.000 -0.014 0.000 1.046 41 F HN 0.481 nan 8.300 nan 0.000 0.586 42 c N 0.259 118.605 118.600 -0.423 0.000 3.318 42 c HA 0.832 5.398 4.570 -0.008 0.000 0.322 42 c C 0.635 174.592 174.090 -0.221 0.000 1.398 42 c CA -0.372 55.828 56.329 -0.215 0.000 1.339 42 c CB 1.262 43.656 42.510 -0.193 0.000 1.668 42 c HN 0.680 nan 8.230 nan 0.000 0.462 43 G N -0.402 108.352 108.800 -0.078 0.000 2.887 43 G HA2 0.857 4.812 3.960 -0.008 0.000 0.277 43 G HA3 0.857 4.812 3.960 -0.008 0.000 0.277 43 G C -0.474 174.431 174.900 0.007 0.000 1.346 43 G CA 0.067 45.168 45.100 0.002 0.000 1.058 43 G HN 1.435 nan 8.290 nan 0.000 0.535 44 G N -2.335 106.511 108.800 0.077 0.000 2.506 44 G HA2 0.538 4.493 3.960 -0.008 0.000 0.292 44 G HA3 0.538 4.493 3.960 -0.008 0.000 0.292 44 G C -1.456 173.538 174.900 0.156 0.000 1.425 44 G CA -0.355 44.805 45.100 0.101 0.000 0.788 44 G HN 0.715 nan 8.290 nan 0.000 0.490 45 T N 1.098 115.756 114.554 0.174 0.000 2.840 45 T HA 0.467 4.812 4.350 -0.008 0.000 0.287 45 T C 0.260 175.084 174.700 0.207 0.000 0.991 45 T CA -0.252 61.976 62.100 0.213 0.000 0.964 45 T CB 1.207 70.188 68.868 0.189 0.000 0.954 45 T HN 0.471 nan 8.240 nan 0.000 0.438 46 I N 3.942 124.649 120.570 0.228 0.000 2.587 46 I HA 0.067 4.232 4.170 -0.008 0.000 0.284 46 I C 1.070 177.308 176.117 0.201 0.000 1.134 46 I CA 0.110 61.536 61.300 0.209 0.000 1.410 46 I CB 0.566 38.689 38.000 0.205 0.000 1.392 46 I HN 0.612 nan 8.210 nan 0.000 0.545 47 L N 5.046 126.400 121.223 0.219 0.000 2.425 47 L HA 0.150 4.485 4.340 -0.008 0.000 0.215 47 L C 0.785 177.796 176.870 0.236 0.000 1.065 47 L CA 0.348 55.312 54.840 0.206 0.000 0.842 47 L CB 0.041 42.235 42.059 0.225 0.000 1.033 47 L HN 0.816 nan 8.230 nan 0.000 0.474 48 S N -2.163 113.725 115.700 0.314 0.000 2.661 48 S HA 0.106 4.571 4.470 -0.008 0.000 0.268 48 S C 0.355 175.161 174.600 0.344 0.000 1.162 48 S CA -0.472 57.955 58.200 0.379 0.000 0.817 48 S CB 1.176 64.611 63.200 0.392 0.000 1.141 48 S HN 0.260 nan 8.310 nan 0.000 0.477 49 E N 0.009 120.323 120.200 0.192 0.000 2.209 49 E HA -0.102 4.244 4.350 -0.008 0.000 0.196 49 E C 0.574 176.911 176.600 -0.438 0.000 0.993 49 E CA 1.339 57.552 56.400 -0.312 0.000 0.819 49 E CB -0.459 28.888 29.700 -0.589 0.000 0.745 49 E HN 0.540 nan 8.360 nan 0.000 0.477 50 F N -0.601 119.278 119.950 -0.117 0.000 2.717 50 F HA 0.262 4.784 4.527 -0.008 0.000 0.297 50 F C 0.046 175.565 175.800 -0.470 0.000 1.113 50 F CA -0.241 57.556 58.000 -0.339 0.000 1.319 50 F CB 0.570 39.265 39.000 -0.508 0.000 1.097 50 F HN -0.145 nan 8.300 nan 0.000 0.595 51 Y N 0.897 121.324 120.300 0.212 0.000 2.352 51 Y HA 0.513 5.058 4.550 -0.008 0.000 0.339 51 Y C -0.080 175.905 175.900 0.143 0.000 0.992 51 Y CA -1.445 56.753 58.100 0.164 0.000 1.100 51 Y CB 1.111 39.661 38.460 0.150 0.000 1.192 51 Y HN -0.323 nan 8.280 nan 0.000 0.458 52 I N 4.978 125.728 120.570 0.300 0.000 2.406 52 I HA 0.232 4.397 4.170 -0.008 0.000 0.290 52 I C -0.757 175.503 176.117 0.239 0.000 0.999 52 I CA -0.880 60.558 61.300 0.230 0.000 1.124 52 I CB 1.534 39.645 38.000 0.183 0.000 1.289 52 I HN 0.452 nan 8.210 nan 0.000 0.441 53 L N 6.755 128.106 121.223 0.213 0.000 2.292 53 L HA 0.629 4.964 4.340 -0.008 0.000 0.284 53 L C 0.070 177.035 176.870 0.158 0.000 1.065 53 L CA 0.825 55.786 54.840 0.202 0.000 0.806 53 L CB 1.400 43.579 42.059 0.199 0.000 1.175 53 L HN 0.777 nan 8.230 nan 0.000 0.431 54 T N 3.141 117.774 114.554 0.132 0.000 2.647 54 T HA 0.808 5.153 4.350 -0.008 0.000 0.295 54 T C -1.344 173.358 174.700 0.003 0.000 1.126 54 T CA -0.110 62.026 62.100 0.061 0.000 1.040 54 T CB 1.168 70.053 68.868 0.029 0.000 1.472 54 T HN 0.839 nan 8.240 nan 0.000 0.500 55 A N 0.658 123.427 122.820 -0.084 0.000 2.301 55 A HA 0.722 5.037 4.320 -0.008 0.000 0.298 55 A C 1.424 178.846 177.584 -0.270 0.000 1.185 55 A CA 0.212 52.151 52.037 -0.164 0.000 0.830 55 A CB 0.382 19.246 19.000 -0.227 0.000 1.112 55 A HN 1.167 nan 8.150 nan 0.000 0.508 56 A N 1.594 124.198 122.820 -0.359 0.000 1.940 56 A HA -0.201 4.115 4.320 -0.008 0.000 0.219 56 A C 1.832 178.994 177.584 -0.704 0.000 1.176 56 A CA 1.911 53.602 52.037 -0.575 0.000 0.631 56 A CB -1.063 17.333 19.000 -1.006 0.000 0.814 56 A HN 1.122 nan 8.150 nan 0.000 0.446 57 H N -1.747 116.891 119.070 -0.720 0.000 2.518 57 H HA -0.097 4.454 4.556 -0.008 0.000 0.289 57 H C 1.856 177.109 175.328 -0.125 0.000 1.051 57 H CA 1.394 57.173 56.048 -0.448 0.000 1.280 57 H CB -0.628 29.064 29.762 -0.116 0.000 1.380 57 H HN 0.439 nan 8.280 nan 0.000 0.566 58 c N 1.227 119.587 118.600 -0.399 0.000 2.457 58 c HA 0.021 4.586 4.570 -0.008 0.000 0.278 58 c C 2.650 176.743 174.090 0.005 0.000 1.309 58 c CA 0.138 56.360 56.329 -0.178 0.000 1.735 58 c CB -0.849 41.533 42.510 -0.213 0.000 1.992 58 c HN 0.495 nan 8.230 nan 0.000 0.493 59 L N -0.596 120.660 121.223 0.056 0.000 2.834 59 L HA -0.080 4.256 4.340 -0.008 0.000 0.252 59 L C 0.158 177.183 176.870 0.257 0.000 1.152 59 L CA 0.912 55.848 54.840 0.160 0.000 0.898 59 L CB -1.007 41.197 42.059 0.242 0.000 1.078 59 L HN 0.501 nan 8.230 nan 0.000 0.439 60 Y N 0.119 120.392 120.300 -0.046 0.000 2.557 60 Y HA 0.491 5.033 4.550 -0.014 0.000 0.352 60 Y C 1.177 177.021 175.900 -0.094 0.000 0.918 60 Y CA -1.082 57.007 58.100 -0.019 0.000 1.232 60 Y CB 0.316 38.801 38.460 0.041 0.000 1.235 60 Y HN 0.134 nan 8.280 nan 0.000 0.596 61 A N 0.729 123.262 122.820 -0.479 0.000 2.617 61 A HA -0.214 4.101 4.320 -0.008 0.000 0.232 61 A C 1.402 178.935 177.584 -0.085 0.000 1.027 61 A CA 0.694 52.501 52.037 -0.383 0.000 0.806 61 A CB 0.351 18.944 19.000 -0.678 0.000 0.908 61 A HN 0.808 nan 8.150 nan 0.000 0.484 62 K N 0.786 121.162 120.400 -0.041 0.000 1.985 62 K HA -0.117 4.198 4.320 -0.008 0.000 0.210 62 K C 1.074 177.710 176.600 0.060 0.000 1.047 62 K CA 1.985 58.274 56.287 0.002 0.000 0.932 62 K CB -0.045 32.451 32.500 -0.006 0.000 0.716 62 K HN 0.863 nan 8.250 nan 0.000 0.439 63 R N 0.097 120.648 120.500 0.084 0.000 2.621 63 R HA 0.383 4.718 4.340 -0.008 0.000 0.292 63 R C -1.076 175.359 176.300 0.226 0.000 0.969 63 R CA -0.779 55.376 56.100 0.093 0.000 0.887 63 R CB 1.097 31.416 30.300 0.032 0.000 1.180 63 R HN 0.064 nan 8.270 nan 0.000 0.450 64 F N -0.305 119.718 119.950 0.122 0.000 2.662 64 F HA 0.678 5.200 4.527 -0.009 0.000 0.312 64 F C -1.505 174.379 175.800 0.140 0.000 1.113 64 F CA -1.130 56.998 58.000 0.214 0.000 0.951 64 F CB 1.949 41.225 39.000 0.460 0.000 1.344 64 F HN 0.465 nan 8.300 nan 0.000 0.462 65 K N 1.199 121.770 120.400 0.285 0.000 2.409 65 K HA 0.788 5.104 4.320 -0.008 0.000 0.252 65 K C -1.820 174.930 176.600 0.250 0.000 1.036 65 K CA -1.299 55.064 56.287 0.127 0.000 0.871 65 K CB 2.686 35.228 32.500 0.069 0.000 1.374 65 K HN 0.493 nan 8.250 nan 0.000 0.459 66 V N 1.319 121.333 119.914 0.167 0.000 2.448 66 V HA 0.427 4.542 4.120 -0.008 0.000 0.295 66 V C -0.481 175.681 176.094 0.112 0.000 1.025 66 V CA -0.831 61.557 62.300 0.146 0.000 0.859 66 V CB 1.361 33.277 31.823 0.155 0.000 0.988 66 V HN 0.668 nan 8.190 nan 0.000 0.431 67 R N 3.822 124.355 120.500 0.056 0.000 2.437 67 R HA 0.778 5.113 4.340 -0.008 0.000 0.310 67 R C -0.978 175.351 176.300 0.047 0.000 0.955 67 R CA -0.429 55.697 56.100 0.044 0.000 0.851 67 R CB 1.851 32.136 30.300 -0.025 0.000 1.161 67 R HN 0.703 nan 8.270 nan 0.000 0.446 68 V N 1.638 121.600 119.914 0.080 0.000 2.919 68 V HA 0.861 4.976 4.120 -0.008 0.000 0.316 68 V C 0.721 176.851 176.094 0.060 0.000 1.077 68 V CA 0.134 62.477 62.300 0.071 0.000 0.977 68 V CB 1.485 33.349 31.823 0.068 0.000 1.039 68 V HN 0.972 nan 8.190 nan 0.000 0.441 69 G N 1.340 110.168 108.800 0.046 0.000 2.184 69 G HA2 -0.224 3.732 3.960 -0.008 0.000 0.264 69 G HA3 -0.224 3.732 3.960 -0.008 0.000 0.264 69 G C -0.033 174.890 174.900 0.040 0.000 0.975 69 G CA 0.497 45.613 45.100 0.027 0.000 0.642 69 G HN 1.187 nan 8.290 nan 0.000 0.536 70 D N -0.481 119.964 120.400 0.075 0.000 2.256 70 D HA 0.588 5.224 4.640 -0.008 0.000 0.250 70 D C 1.344 177.806 176.300 0.271 0.000 1.093 70 D CA -0.580 53.486 54.000 0.109 0.000 0.882 70 D CB 0.604 41.409 40.800 0.009 0.000 1.185 70 D HN 0.212 nan 8.370 nan 0.000 0.437 71 R N 2.273 122.901 120.500 0.214 0.000 2.513 71 R HA 0.169 4.504 4.340 -0.008 0.000 0.245 71 R C -0.084 176.359 176.300 0.239 0.000 0.908 71 R CA -0.112 56.101 56.100 0.189 0.000 1.023 71 R CB 0.519 30.840 30.300 0.035 0.000 1.338 71 R HN 0.481 nan 8.270 nan 0.000 0.575 72 N N 0.628 119.455 118.700 0.210 0.000 2.571 72 N HA -0.009 4.726 4.740 -0.008 0.000 0.286 72 N C -0.232 175.338 175.510 0.100 0.000 1.138 72 N CA 0.015 53.162 53.050 0.162 0.000 0.859 72 N CB 1.455 39.989 38.487 0.077 0.000 1.414 72 N HN -0.104 nan 8.380 nan 0.000 0.529 73 T N 0.291 114.897 114.554 0.086 0.000 3.722 73 T HA 0.107 4.452 4.350 -0.008 0.000 0.247 73 T C 0.402 175.103 174.700 0.002 0.000 1.004 73 T CA 0.537 62.624 62.100 -0.022 0.000 0.947 73 T CB -0.278 68.533 68.868 -0.096 0.000 1.114 73 T HN 0.669 nan 8.240 nan 0.000 0.633 74 E N -0.482 119.729 120.200 0.019 0.000 2.712 74 E HA 0.185 4.531 4.350 -0.008 0.000 0.221 74 E C -0.363 176.244 176.600 0.012 0.000 0.943 74 E CA -0.176 56.233 56.400 0.015 0.000 1.259 74 E CB 0.801 30.516 29.700 0.024 0.000 1.167 74 E HN 0.569 nan 8.360 nan 0.000 0.569 75 Q N 1.041 120.848 119.800 0.011 0.000 2.281 75 Q HA 0.119 4.455 4.340 -0.008 0.000 0.263 75 Q C -1.305 174.697 176.000 0.004 0.000 0.989 75 Q CA -0.325 55.483 55.803 0.008 0.000 0.852 75 Q CB 2.255 30.999 28.738 0.010 0.000 1.337 75 Q HN 0.009 nan 8.270 nan 0.000 0.418 76 E N 3.602 123.802 120.200 -0.000 0.000 1.791 76 E HA -0.048 4.297 4.350 -0.008 0.000 0.263 76 E C 0.142 176.742 176.600 -0.001 0.000 1.213 76 E CA 0.265 56.664 56.400 -0.003 0.000 0.991 76 E CB 0.461 30.157 29.700 -0.007 0.000 1.068 76 E HN 0.721 nan 8.360 nan 0.000 0.417 77 E N 2.812 123.013 120.200 0.002 0.000 2.038 77 E HA -0.182 4.163 4.350 -0.008 0.000 0.195 77 E C 1.098 177.697 176.600 -0.002 0.000 1.000 77 E CA 1.876 58.276 56.400 0.001 0.000 0.803 77 E CB 0.025 29.727 29.700 0.003 0.000 0.750 77 E HN 0.841 nan 8.360 nan 0.000 0.448 78 G N -1.879 106.920 108.800 -0.002 0.000 2.738 78 G HA2 -0.161 3.794 3.960 -0.008 0.000 0.195 78 G HA3 -0.161 3.794 3.960 -0.008 0.000 0.195 78 G C 0.894 175.793 174.900 -0.002 0.000 1.001 78 G CA 0.181 45.279 45.100 -0.004 0.000 0.759 78 G HN 0.458 nan 8.290 nan 0.000 0.494 79 G N 0.510 109.310 108.800 0.001 0.000 2.623 79 G HA2 0.374 4.330 3.960 -0.008 0.000 0.214 79 G HA3 0.374 4.330 3.960 -0.008 0.000 0.214 79 G C 0.607 175.515 174.900 0.014 0.000 1.138 79 G CA 0.940 46.043 45.100 0.005 0.000 0.794 79 G HN 0.552 nan 8.290 nan 0.000 0.535 80 E N -0.192 120.015 120.200 0.012 0.000 2.447 80 E HA 0.476 4.821 4.350 -0.008 0.000 0.259 80 E C 0.080 176.694 176.600 0.024 0.000 1.196 80 E CA 0.746 57.157 56.400 0.019 0.000 0.995 80 E CB 0.631 30.334 29.700 0.005 0.000 0.974 80 E HN 0.269 nan 8.360 nan 0.000 0.465 81 A N 0.703 123.549 122.820 0.044 0.000 2.518 81 A HA 0.396 4.711 4.320 -0.008 0.000 0.295 81 A C -1.351 176.287 177.584 0.090 0.000 1.052 81 A CA -0.736 51.330 52.037 0.049 0.000 0.824 81 A CB 0.883 19.959 19.000 0.126 0.000 1.325 81 A HN 0.275 nan 8.150 nan 0.000 0.394 82 V N 4.395 124.301 119.914 -0.014 0.000 2.465 82 V HA 0.454 4.569 4.120 -0.008 0.000 0.279 82 V C -0.108 175.940 176.094 -0.075 0.000 1.045 82 V CA -0.173 62.132 62.300 0.007 0.000 0.938 82 V CB 1.240 33.050 31.823 -0.023 0.000 0.986 82 V HN 0.876 nan 8.190 nan 0.000 0.467 83 H N 3.027 122.093 119.070 -0.005 0.000 2.637 83 H HA 0.448 4.999 4.556 -0.008 0.000 0.363 83 H C -0.709 174.613 175.328 -0.010 0.000 1.131 83 H CA -0.680 55.362 56.048 -0.010 0.000 1.183 83 H CB 2.350 32.107 29.762 -0.007 0.000 1.637 83 H HN 0.656 nan 8.280 nan 0.000 0.531 84 E N 1.718 121.963 120.200 0.076 0.000 2.301 84 E HA 0.247 4.592 4.350 -0.008 0.000 0.275 84 E C -0.430 176.177 176.600 0.012 0.000 1.030 84 E CA -0.742 55.664 56.400 0.009 0.000 0.852 84 E CB 2.083 31.771 29.700 -0.019 0.000 1.060 84 E HN 0.157 nan 8.360 nan 0.000 0.401 85 V N 3.029 122.900 119.914 -0.071 0.000 2.461 85 V HA -0.005 4.111 4.120 -0.008 0.000 0.275 85 V C 1.211 177.267 176.094 -0.064 0.000 1.047 85 V CA 0.192 62.451 62.300 -0.069 0.000 0.955 85 V CB 1.206 32.923 31.823 -0.178 0.000 0.988 85 V HN 0.837 nan 8.190 nan 0.000 0.471 86 E N 4.160 124.345 120.200 -0.026 0.000 2.099 86 E HA 0.071 4.417 4.350 -0.008 0.000 0.191 86 E C -0.099 176.486 176.600 -0.026 0.000 0.962 86 E CA 0.644 57.025 56.400 -0.032 0.000 0.826 86 E CB 0.787 30.465 29.700 -0.037 0.000 0.788 86 E HN 0.529 nan 8.360 nan 0.000 0.461 87 V N 2.112 122.025 119.914 -0.003 0.000 2.709 87 V HA 0.353 4.468 4.120 -0.008 0.000 0.308 87 V C -0.537 175.601 176.094 0.073 0.000 1.062 87 V CA -1.005 61.311 62.300 0.026 0.000 0.901 87 V CB 1.618 33.459 31.823 0.031 0.000 1.003 87 V HN 0.161 nan 8.190 nan 0.000 0.425 88 V N 4.815 124.783 119.914 0.089 0.000 2.409 88 V HA 0.693 4.808 4.120 -0.008 0.000 0.291 88 V C -0.669 175.513 176.094 0.145 0.000 1.020 88 V CA -0.296 62.096 62.300 0.153 0.000 0.848 88 V CB 1.292 33.233 31.823 0.198 0.000 0.990 88 V HN 0.741 nan 8.190 nan 0.000 0.430 89 I N 6.134 126.802 120.570 0.163 0.000 2.347 89 I HA 0.465 4.630 4.170 -0.008 0.000 0.283 89 I C 0.224 176.520 176.117 0.298 0.000 1.058 89 I CA -0.232 61.154 61.300 0.142 0.000 1.202 89 I CB 1.026 39.022 38.000 -0.007 0.000 1.386 89 I HN 0.678 nan 8.210 nan 0.000 0.475 90 K N 4.557 125.137 120.400 0.299 0.000 2.098 90 K HA 0.249 4.564 4.320 -0.008 0.000 0.261 90 K C 0.081 176.957 176.600 0.460 0.000 0.987 90 K CA -0.631 55.862 56.287 0.342 0.000 0.916 90 K CB 0.777 33.430 32.500 0.254 0.000 1.039 90 K HN 0.453 nan 8.250 nan 0.000 0.455 91 H N 4.249 123.492 119.070 0.288 0.000 2.975 91 H HA -0.026 4.524 4.556 -0.009 0.000 0.303 91 H C 0.591 176.041 175.328 0.203 0.000 1.023 91 H CA 0.393 56.555 56.048 0.191 0.000 1.473 91 H CB 0.802 30.403 29.762 -0.268 0.000 1.498 91 H HN 0.770 nan 8.280 nan 0.000 0.549 92 N N 5.348 124.037 118.700 -0.019 0.000 2.094 92 N HA -0.215 4.520 4.740 -0.008 0.000 0.191 92 N C 0.841 176.403 175.510 0.088 0.000 1.023 92 N CA 1.162 54.240 53.050 0.046 0.000 0.857 92 N CB -0.181 38.289 38.487 -0.028 0.000 1.013 92 N HN 0.555 nan 8.380 nan 0.000 0.426 93 R N -0.186 120.401 120.500 0.144 0.000 2.363 93 R HA 0.136 4.472 4.340 -0.008 0.000 0.236 93 R C -0.188 176.048 176.300 -0.106 0.000 0.966 93 R CA -0.483 55.505 56.100 -0.187 0.000 1.100 93 R CB -0.407 29.348 30.300 -0.907 0.000 1.125 93 R HN 0.158 nan 8.270 nan 0.000 0.514 94 F N 2.212 122.203 119.950 0.068 0.000 2.504 94 F HA 0.041 4.566 4.527 -0.003 0.000 0.369 94 F C 0.430 176.248 175.800 0.031 0.000 1.082 94 F CA -0.350 57.708 58.000 0.095 0.000 1.216 94 F CB 0.793 39.846 39.000 0.087 0.000 1.108 94 F HN -0.152 nan 8.300 nan 0.000 0.554 95 T N 3.940 117.965 114.554 -0.882 0.000 2.791 95 T HA 0.324 4.670 4.350 -0.008 0.000 0.288 95 T C 0.534 174.513 174.700 -1.200 0.000 0.999 95 T CA -0.739 60.858 62.100 -0.839 0.000 0.952 95 T CB 1.098 69.771 68.868 -0.324 0.000 0.938 95 T HN 0.791 nan 8.240 nan 0.000 0.444 96 K N 2.420 122.129 120.400 -1.152 0.000 2.209 96 K HA -0.104 4.212 4.320 -0.008 0.000 0.204 96 K C 1.829 178.015 176.600 -0.691 0.000 1.048 96 K CA 1.317 57.080 56.287 -0.873 0.000 0.940 96 K CB -0.033 32.154 32.500 -0.521 0.000 0.729 96 K HN 0.649 nan 8.250 nan 0.000 0.451 97 E N 1.622 121.529 120.200 -0.488 0.000 2.072 97 E HA -0.141 4.205 4.350 -0.008 0.000 0.190 97 E C 1.901 178.290 176.600 -0.351 0.000 0.982 97 E CA 1.956 58.136 56.400 -0.366 0.000 0.803 97 E CB -0.101 29.456 29.700 -0.239 0.000 0.755 97 E HN 0.407 nan 8.360 nan 0.000 0.453 98 T N -3.715 110.664 114.554 -0.292 0.000 3.022 98 T HA 0.028 4.374 4.350 -0.008 0.000 0.250 98 T C 0.141 174.810 174.700 -0.053 0.000 1.060 98 T CA 0.271 62.267 62.100 -0.174 0.000 1.013 98 T CB -0.340 68.479 68.868 -0.082 0.000 0.982 98 T HN 0.270 nan 8.240 nan 0.000 0.508 99 Y N 0.547 120.675 120.300 -0.285 0.000 4.490 99 Y HA -0.153 4.394 4.550 -0.004 0.000 0.233 99 Y C 0.339 176.299 175.900 0.100 0.000 1.101 99 Y CA 0.245 58.294 58.100 -0.085 0.000 2.010 99 Y CB -2.400 35.877 38.460 -0.303 0.000 1.622 99 Y HN 0.395 nan 8.280 nan 0.000 0.675 100 D N -0.330 120.166 120.400 0.160 0.000 2.341 100 D HA 0.319 4.954 4.640 -0.008 0.000 0.245 100 D C 0.341 176.856 176.300 0.359 0.000 1.106 100 D CA 0.208 54.321 54.000 0.189 0.000 0.905 100 D CB 0.155 41.057 40.800 0.171 0.000 1.202 100 D HN 0.076 nan 8.370 nan 0.000 0.426 101 F N 0.560 120.592 119.950 0.137 0.000 3.039 101 F HA -0.224 4.297 4.527 -0.009 0.000 0.287 101 F C 0.324 176.124 175.800 0.001 0.000 0.956 101 F CA 0.220 58.190 58.000 -0.050 0.000 0.971 101 F CB -1.085 37.819 39.000 -0.161 0.000 0.943 101 F HN 0.326 nan 8.300 nan 0.000 0.766 102 D N 2.179 122.658 120.400 0.132 0.000 2.558 102 D HA 0.492 5.127 4.640 -0.008 0.000 0.221 102 D C -0.075 176.122 176.300 -0.173 0.000 1.143 102 D CA 0.262 54.295 54.000 0.056 0.000 1.010 102 D CB 0.105 41.065 40.800 0.268 0.000 1.068 102 D HN 0.443 nan 8.370 nan 0.000 0.511 103 I N 0.418 120.786 120.570 -0.337 0.000 2.827 103 I HA 0.728 4.893 4.170 -0.008 0.000 0.298 103 I C -1.915 174.089 176.117 -0.189 0.000 1.235 103 I CA -0.573 60.511 61.300 -0.360 0.000 1.021 103 I CB 1.819 39.334 38.000 -0.809 0.000 1.259 103 I HN 0.200 nan 8.210 nan 0.000 0.427 104 A N 5.459 128.316 122.820 0.061 0.000 2.604 104 A HA 0.782 5.098 4.320 -0.008 0.000 0.295 104 A C -2.095 175.697 177.584 0.347 0.000 1.067 104 A CA -0.522 51.689 52.037 0.290 0.000 0.683 104 A CB 1.837 20.925 19.000 0.147 0.000 1.281 104 A HN 0.483 nan 8.150 nan 0.000 0.407 105 V N 1.530 121.662 119.914 0.363 0.000 2.656 105 V HA 0.571 4.686 4.120 -0.008 0.000 0.307 105 V C -0.783 175.471 176.094 0.267 0.000 1.051 105 V CA -0.396 62.070 62.300 0.277 0.000 0.893 105 V CB 1.605 33.519 31.823 0.152 0.000 0.999 105 V HN 0.723 nan 8.190 nan 0.000 0.426 106 L N 4.768 126.165 121.223 0.290 0.000 2.325 106 L HA 0.648 4.983 4.340 -0.008 0.000 0.281 106 L C 0.014 177.020 176.870 0.227 0.000 1.004 106 L CA -0.525 54.468 54.840 0.254 0.000 0.823 106 L CB 1.517 43.734 42.059 0.264 0.000 1.236 106 L HN 0.509 nan 8.230 nan 0.000 0.415 107 R N 3.843 124.430 120.500 0.144 0.000 2.229 107 R HA 0.557 4.892 4.340 -0.008 0.000 0.328 107 R C -0.916 175.379 176.300 -0.008 0.000 1.009 107 R CA -0.599 55.477 56.100 -0.040 0.000 0.864 107 R CB 0.910 31.159 30.300 -0.085 0.000 1.085 107 R HN 0.628 nan 8.270 nan 0.000 0.453 108 L N 5.082 126.322 121.223 0.028 0.000 2.375 108 L HA 0.209 4.545 4.340 -0.008 0.000 0.271 108 L C 1.574 178.548 176.870 0.175 0.000 1.107 108 L CA -0.393 54.511 54.840 0.107 0.000 0.806 108 L CB 1.217 43.330 42.059 0.090 0.000 1.146 108 L HN 0.617 nan 8.230 nan 0.000 0.447 109 K N 0.553 121.030 120.400 0.127 0.000 2.009 109 K HA -0.091 4.224 4.320 -0.008 0.000 0.210 109 K C 0.743 177.487 176.600 0.239 0.000 1.049 109 K CA 1.614 57.969 56.287 0.113 0.000 0.929 109 K CB -0.240 32.292 32.500 0.053 0.000 0.714 109 K HN 0.804 nan 8.250 nan 0.000 0.440 110 T N 0.276 114.977 114.554 0.245 0.000 2.888 110 T HA 0.332 4.677 4.350 -0.008 0.000 0.284 110 T C -2.771 171.976 174.700 0.077 0.000 1.017 110 T CA -2.536 59.691 62.100 0.212 0.000 1.022 110 T CB 2.076 70.989 68.868 0.074 0.000 1.013 110 T HN -0.144 nan 8.240 nan 0.000 0.465 111 P HA 0.265 nan 4.420 nan 0.000 0.269 111 P C -0.411 176.640 177.300 -0.416 0.000 1.215 111 P CA -0.449 62.113 63.100 -0.896 0.000 0.780 111 P CB 0.631 31.732 31.700 -0.999 0.000 0.898 112 I N 1.734 121.940 120.570 -0.607 0.000 2.416 112 I HA 0.085 4.251 4.170 -0.008 0.000 0.288 112 I C 0.745 176.538 176.117 -0.540 0.000 1.051 112 I CA 0.176 61.180 61.300 -0.494 0.000 1.375 112 I CB 0.542 38.285 38.000 -0.428 0.000 1.407 112 I HN 0.194 nan 8.210 nan 0.000 0.516 113 T N 7.136 121.528 114.554 -0.270 0.000 2.727 113 T HA 0.328 4.673 4.350 -0.008 0.000 0.298 113 T C -0.170 174.457 174.700 -0.122 0.000 0.942 113 T CA -0.367 61.579 62.100 -0.258 0.000 0.997 113 T CB -0.158 68.647 68.868 -0.105 0.000 0.917 113 T HN 0.057 nan 8.240 nan 0.000 0.487 114 F N 5.064 124.993 119.950 -0.036 0.000 2.543 114 F HA 0.399 4.921 4.527 -0.008 0.000 0.375 114 F C 1.275 177.061 175.800 -0.022 0.000 1.075 114 F CA -0.857 57.127 58.000 -0.027 0.000 1.225 114 F CB 0.087 39.077 39.000 -0.017 0.000 1.099 114 F HN 0.569 nan 8.300 nan 0.000 0.561 115 R N 2.114 122.716 120.500 0.170 0.000 3.142 115 R HA 0.684 5.019 4.340 -0.008 0.000 0.260 115 R C -1.047 175.271 176.300 0.031 0.000 1.129 115 R CA -1.213 54.931 56.100 0.075 0.000 0.976 115 R CB 0.724 31.052 30.300 0.046 0.000 1.396 115 R HN 0.346 nan 8.270 nan 0.000 0.434 116 M N 2.450 122.052 119.600 0.003 0.000 2.252 116 M HA 0.156 4.632 4.480 -0.008 0.000 0.348 116 M C -0.380 175.894 176.300 -0.044 0.000 1.334 116 M CA 0.882 56.164 55.300 -0.030 0.000 1.071 116 M CB -0.385 32.198 32.600 -0.028 0.000 1.763 116 M HN 0.747 nan 8.290 nan 0.000 0.452 117 N N 2.043 120.686 118.700 -0.094 0.000 2.850 117 N HA -0.140 4.595 4.740 -0.008 0.000 0.249 117 N C -1.433 174.018 175.510 -0.098 0.000 1.060 117 N CA 0.958 53.933 53.050 -0.125 0.000 0.825 117 N CB -1.271 37.166 38.487 -0.084 0.000 1.132 117 N HN 0.478 nan 8.380 nan 0.000 0.564 118 V N -0.196 119.684 119.914 -0.057 0.000 2.555 118 V HA 0.814 4.929 4.120 -0.008 0.000 0.283 118 V C -0.284 175.829 176.094 0.031 0.000 1.020 118 V CA -0.208 62.107 62.300 0.025 0.000 0.883 118 V CB 1.658 33.548 31.823 0.112 0.000 1.030 118 V HN 0.379 nan 8.190 nan 0.000 0.448 119 A N 6.765 129.522 122.820 -0.105 0.000 2.612 119 A HA 1.035 5.350 4.320 -0.008 0.000 0.293 119 A C -3.309 174.121 177.584 -0.256 0.000 1.075 119 A CA -1.301 50.505 52.037 -0.385 0.000 0.680 119 A CB 2.585 21.436 19.000 -0.249 0.000 1.279 119 A HN 0.458 nan 8.150 nan 0.000 0.411 120 P HA 0.578 nan 4.420 nan 0.000 0.281 120 P C -0.380 176.958 177.300 0.064 0.000 1.264 120 P CA -0.173 62.869 63.100 -0.097 0.000 0.824 120 P CB 1.613 33.213 31.700 -0.167 0.000 1.092 121 A N 0.979 123.830 122.820 0.050 0.000 2.295 121 A HA 0.473 4.789 4.320 -0.008 0.000 0.318 121 A C 0.038 177.528 177.584 -0.157 0.000 1.134 121 A CA -0.447 51.460 52.037 -0.218 0.000 0.827 121 A CB 0.010 18.759 19.000 -0.419 0.000 1.136 121 A HN 0.616 nan 8.150 nan 0.000 0.493 122 C N 1.521 120.660 119.300 -0.267 0.000 2.601 122 C HA 0.461 4.916 4.460 -0.008 0.000 0.409 122 C C 0.876 175.909 174.990 0.072 0.000 1.293 122 C CA -0.269 58.654 59.018 -0.158 0.000 2.101 122 C CB -0.830 26.625 27.740 -0.475 0.000 2.639 122 C HN 0.755 nan 8.230 nan 0.000 0.592 123 L N 1.440 122.758 121.223 0.158 0.000 2.440 123 L HA 0.481 4.816 4.340 -0.008 0.000 0.262 123 L C 0.297 177.352 176.870 0.308 0.000 1.072 123 L CA -0.353 54.614 54.840 0.213 0.000 0.798 123 L CB 0.721 42.873 42.059 0.155 0.000 1.307 123 L HN 0.669 nan 8.230 nan 0.000 0.475 124 E N -0.193 120.079 120.200 0.120 0.000 2.212 124 E HA 0.224 4.569 4.350 -0.008 0.000 0.268 124 E C 0.086 176.742 176.600 0.092 0.000 0.902 124 E CA -0.642 55.806 56.400 0.080 0.000 0.779 124 E CB 2.219 31.935 29.700 0.027 0.000 1.172 124 E HN 0.354 nan 8.360 nan 0.000 0.409 125 R N 2.451 122.983 120.500 0.053 0.000 2.122 125 R HA -0.231 4.104 4.340 -0.008 0.000 0.236 125 R C 0.684 176.973 176.300 -0.019 0.000 1.129 125 R CA 2.383 58.491 56.100 0.012 0.000 0.925 125 R CB -0.261 30.042 30.300 0.005 0.000 0.850 125 R HN 0.614 nan 8.270 nan 0.000 0.431 126 D N -0.564 119.833 120.400 -0.004 0.000 2.106 126 D HA -0.214 4.422 4.640 -0.008 0.000 0.191 126 D C 1.506 177.785 176.300 -0.035 0.000 0.997 126 D CA 1.459 55.443 54.000 -0.027 0.000 0.834 126 D CB -0.781 40.015 40.800 -0.006 0.000 0.956 126 D HN 0.431 nan 8.370 nan 0.000 0.448 127 W N 1.921 123.112 121.300 -0.182 0.000 2.335 127 W HA -0.187 4.468 4.660 -0.008 0.000 0.311 127 W C 2.412 178.744 176.519 -0.312 0.000 1.213 127 W CA 2.573 59.767 57.345 -0.252 0.000 1.274 127 W CB -0.463 28.828 29.460 -0.280 0.000 1.148 127 W HN -0.006 nan 8.180 nan 0.000 0.498 128 A N 0.440 123.125 122.820 -0.225 0.000 1.851 128 A HA -0.280 4.035 4.320 -0.008 0.000 0.216 128 A C 1.830 179.123 177.584 -0.485 0.000 1.195 128 A CA 2.196 53.969 52.037 -0.440 0.000 0.622 128 A CB -1.100 17.804 19.000 -0.161 0.000 0.831 128 A HN 0.490 nan 8.150 nan 0.000 0.444 129 E N 0.049 120.046 120.200 -0.338 0.000 2.110 129 E HA -0.115 4.230 4.350 -0.008 0.000 0.193 129 E C 1.670 178.045 176.600 -0.375 0.000 0.988 129 E CA 1.265 57.459 56.400 -0.342 0.000 0.804 129 E CB -0.181 29.377 29.700 -0.238 0.000 0.745 129 E HN 0.668 nan 8.360 nan 0.000 0.458 130 S N 0.345 115.831 115.700 -0.357 0.000 2.767 130 S HA 0.086 4.551 4.470 -0.008 0.000 0.253 130 S C 0.965 175.307 174.600 -0.429 0.000 1.082 130 S CA -0.169 57.831 58.200 -0.333 0.000 1.148 130 S CB -0.542 62.517 63.200 -0.235 0.000 0.808 130 S HN 0.251 nan 8.310 nan 0.000 0.466 131 M N -0.029 119.172 119.600 -0.664 0.000 2.785 131 M HA -0.237 4.238 4.480 -0.008 0.000 0.151 131 M C 1.173 176.857 176.300 -1.026 0.000 0.687 131 M CA 1.719 56.386 55.300 -1.055 0.000 0.550 131 M CB -2.495 29.574 32.600 -0.884 0.000 2.023 131 M HN 0.772 nan 8.290 nan 0.000 0.337 132 T N -3.774 110.411 114.554 -0.615 0.000 3.069 132 T HA 0.282 4.627 4.350 -0.008 0.000 0.252 132 T C 0.355 174.892 174.700 -0.272 0.000 1.053 132 T CA -0.101 61.751 62.100 -0.414 0.000 0.964 132 T CB 0.402 69.082 68.868 -0.312 0.000 1.005 132 T HN 0.422 nan 8.240 nan 0.000 0.532 133 Q N 1.122 120.772 119.800 -0.250 0.000 2.471 133 Q HA 0.398 4.733 4.340 -0.008 0.000 0.223 133 Q C 1.397 177.438 176.000 0.068 0.000 1.045 133 Q CA -0.070 55.701 55.803 -0.054 0.000 0.956 133 Q CB 0.861 29.607 28.738 0.013 0.000 1.249 133 Q HN 0.138 nan 8.270 nan 0.000 0.549 134 K N -0.803 119.640 120.400 0.071 0.000 2.025 134 K HA -0.048 4.267 4.320 -0.008 0.000 0.207 134 K C 0.349 177.032 176.600 0.139 0.000 1.049 134 K CA 1.615 57.953 56.287 0.085 0.000 0.933 134 K CB 0.182 32.704 32.500 0.037 0.000 0.714 134 K HN 0.828 nan 8.250 nan 0.000 0.438 135 T N -3.730 110.889 114.554 0.109 0.000 2.804 135 T HA 0.717 5.062 4.350 -0.008 0.000 0.290 135 T C -0.049 174.602 174.700 -0.082 0.000 1.099 135 T CA -0.819 61.273 62.100 -0.013 0.000 1.011 135 T CB 2.082 70.925 68.868 -0.042 0.000 1.291 135 T HN 0.125 nan 8.240 nan 0.000 0.523 136 G N -0.644 107.980 108.800 -0.292 0.000 2.798 136 G HA2 0.717 4.672 3.960 -0.008 0.000 0.286 136 G HA3 0.717 4.672 3.960 -0.008 0.000 0.286 136 G C -1.769 172.901 174.900 -0.384 0.000 1.389 136 G CA -1.025 43.833 45.100 -0.404 0.000 0.894 136 G HN 0.831 nan 8.290 nan 0.000 0.488 137 I N -0.136 120.186 120.570 -0.412 0.000 2.509 137 I HA 0.522 4.687 4.170 -0.008 0.000 0.293 137 I C -0.612 175.367 176.117 -0.229 0.000 1.020 137 I CA -1.015 60.171 61.300 -0.190 0.000 1.088 137 I CB 2.316 40.348 38.000 0.054 0.000 1.267 137 I HN 0.276 nan 8.210 nan 0.000 0.430 138 V N 5.804 125.658 119.914 -0.100 0.000 2.604 138 V HA 0.781 4.896 4.120 -0.008 0.000 0.305 138 V C -0.395 175.729 176.094 0.049 0.000 1.043 138 V CA 0.002 62.310 62.300 0.014 0.000 0.888 138 V CB 2.070 33.967 31.823 0.122 0.000 0.995 138 V HN 0.911 nan 8.190 nan 0.000 0.429 139 S N 4.039 119.785 115.700 0.076 0.000 2.697 139 S HA 1.061 5.527 4.470 -0.008 0.000 0.289 139 S C -0.235 174.372 174.600 0.012 0.000 1.149 139 S CA -0.251 57.959 58.200 0.018 0.000 0.850 139 S CB 1.918 65.121 63.200 0.005 0.000 1.151 139 S HN 2.078 nan 8.310 nan 0.000 0.491 140 G N -0.660 108.081 108.800 -0.099 0.000 2.361 140 G HA2 0.335 4.291 3.960 -0.008 0.000 0.305 140 G HA3 0.335 4.291 3.960 -0.008 0.000 0.305 140 G C -1.057 173.725 174.900 -0.197 0.000 1.367 140 G CA -0.890 44.172 45.100 -0.065 0.000 0.951 140 G HN 0.614 nan 8.290 nan 0.000 0.615 141 F N 1.623 121.572 119.950 -0.002 0.000 2.639 141 F HA 0.410 4.932 4.527 -0.008 0.000 0.300 141 F C 1.947 177.747 175.800 0.000 0.000 1.109 141 F CA 0.196 58.192 58.000 -0.007 0.000 1.335 141 F CB 0.625 39.618 39.000 -0.012 0.000 1.014 141 F HN 0.692 nan 8.300 nan 0.000 0.537 142 G N 0.771 109.655 108.800 0.139 0.000 2.712 142 G HA2 0.159 4.114 3.960 -0.008 0.000 0.258 142 G HA3 0.159 4.114 3.960 -0.008 0.000 0.258 142 G C 0.186 175.122 174.900 0.061 0.000 1.241 142 G CA -0.764 44.396 45.100 0.099 0.000 0.923 142 G HN 0.244 nan 8.290 nan 0.000 0.548 143 R N -1.229 119.302 120.500 0.052 0.000 2.758 143 R HA 0.110 4.445 4.340 -0.008 0.000 0.263 143 R C 1.323 177.604 176.300 -0.033 0.000 1.010 143 R CA 0.767 56.881 56.100 0.024 0.000 1.114 143 R CB -0.070 30.256 30.300 0.044 0.000 0.985 143 R HN 0.597 nan 8.270 nan 0.000 0.439 144 T N -2.176 112.309 114.554 -0.114 0.000 3.037 144 T HA 0.097 4.442 4.350 -0.008 0.000 0.251 144 T C 0.265 174.698 174.700 -0.446 0.000 1.079 144 T CA 0.290 62.212 62.100 -0.296 0.000 1.067 144 T CB -0.030 68.584 68.868 -0.424 0.000 0.948 144 T HN 0.654 nan 8.240 nan 0.000 0.496 148 K N 0.868 121.327 120.400 0.099 0.000 2.438 148 K HA 0.310 4.626 4.320 -0.008 0.000 0.205 148 K C 0.300 176.955 176.600 0.092 0.000 1.033 148 K CA 0.319 56.651 56.287 0.076 0.000 1.089 148 K CB 1.735 34.265 32.500 0.049 0.000 0.857 148 K HN 0.082 nan 8.250 nan 0.000 0.522 149 G N 0.715 109.593 108.800 0.130 0.000 2.461 149 G HA2 0.271 4.226 3.960 -0.008 0.000 0.329 149 G HA3 0.271 4.226 3.960 -0.008 0.000 0.329 149 G C -0.407 174.545 174.900 0.087 0.000 1.170 149 G CA -0.514 44.665 45.100 0.131 0.000 0.935 149 G HN 0.037 nan 8.290 nan 0.000 0.492 150 R N -0.282 120.264 120.500 0.077 0.000 2.863 150 R HA 0.086 4.421 4.340 -0.008 0.000 0.273 150 R C 0.629 176.963 176.300 0.057 0.000 1.057 150 R CA -0.106 56.032 56.100 0.063 0.000 1.191 150 R CB 0.365 30.700 30.300 0.058 0.000 1.104 150 R HN 0.678 nan 8.270 nan 0.000 0.519 151 Q N 0.211 120.050 119.800 0.064 0.000 2.535 151 Q HA 0.020 4.355 4.340 -0.008 0.000 0.228 151 Q C -0.723 175.320 176.000 0.073 0.000 1.062 151 Q CA 0.290 56.137 55.803 0.073 0.000 0.967 151 Q CB 0.796 29.586 28.738 0.088 0.000 1.273 151 Q HN 0.486 nan 8.270 nan 0.000 0.554 152 S N -0.804 114.955 115.700 0.098 0.000 2.578 152 S HA 0.239 4.705 4.470 -0.008 0.000 0.283 152 S C 0.552 175.268 174.600 0.193 0.000 1.195 152 S CA -0.103 58.159 58.200 0.103 0.000 1.050 152 S CB 0.921 64.153 63.200 0.054 0.000 1.012 152 S HN 0.771 nan 8.310 nan 0.000 0.511 153 T N 1.667 116.311 114.554 0.151 0.000 3.065 153 T HA 0.301 4.646 4.350 -0.008 0.000 0.252 153 T C 0.523 175.380 174.700 0.262 0.000 1.099 153 T CA -0.021 62.187 62.100 0.180 0.000 1.063 153 T CB 0.040 68.964 68.868 0.093 0.000 0.948 153 T HN 0.360 nan 8.240 nan 0.000 0.506 154 R N 1.226 121.823 120.500 0.162 0.000 2.514 154 R HA 0.506 4.841 4.340 -0.008 0.000 0.301 154 R C -0.904 175.246 176.300 -0.250 0.000 0.962 154 R CA -1.102 55.022 56.100 0.040 0.000 0.882 154 R CB 1.770 32.060 30.300 -0.017 0.000 1.143 154 R HN 0.238 nan 8.270 nan 0.000 0.452 155 L N 3.160 124.048 121.223 -0.558 0.000 2.418 155 L HA 0.183 4.518 4.340 -0.008 0.000 0.274 155 L C -0.282 176.305 176.870 -0.472 0.000 1.135 155 L CA 0.814 55.024 54.840 -1.050 0.000 0.870 155 L CB 0.149 41.644 42.059 -0.941 0.000 1.154 155 L HN 0.424 nan 8.230 nan 0.000 0.462 156 K N 6.115 126.282 120.400 -0.388 0.000 2.238 156 K HA 0.767 5.082 4.320 -0.008 0.000 0.239 156 K C -0.817 175.692 176.600 -0.152 0.000 0.987 156 K CA -0.868 55.295 56.287 -0.206 0.000 0.857 156 K CB 2.064 34.477 32.500 -0.145 0.000 1.154 156 K HN 0.758 nan 8.250 nan 0.000 0.439 157 M N 0.171 119.717 119.600 -0.091 0.000 2.550 157 M HA 0.604 5.079 4.480 -0.008 0.000 0.292 157 M C -1.645 174.641 176.300 -0.024 0.000 1.221 157 M CA -1.027 54.245 55.300 -0.045 0.000 0.873 157 M CB 2.153 34.733 32.600 -0.034 0.000 1.727 157 M HN 0.501 nan 8.290 nan 0.000 0.459 158 L N 1.311 122.530 121.223 -0.006 0.000 2.493 158 L HA 0.508 4.843 4.340 -0.008 0.000 0.265 158 L C -1.219 175.644 176.870 -0.013 0.000 0.954 158 L CA -0.282 54.557 54.840 -0.002 0.000 0.844 158 L CB 2.575 44.641 42.059 0.013 0.000 1.302 158 L HN 0.967 nan 8.230 nan 0.000 0.405 159 E N 3.590 123.783 120.200 -0.011 0.000 2.129 159 E HA 0.297 4.642 4.350 -0.008 0.000 0.283 159 E C -0.934 175.644 176.600 -0.036 0.000 1.080 159 E CA -0.327 56.055 56.400 -0.029 0.000 0.867 159 E CB 1.100 30.794 29.700 -0.010 0.000 1.056 159 E HN 0.403 nan 8.360 nan 0.000 0.404 160 V N 2.771 122.635 119.914 -0.083 0.000 2.378 160 V HA 0.437 4.553 4.120 -0.008 0.000 0.288 160 V C -2.504 173.517 176.094 -0.121 0.000 1.016 160 V CA -2.899 59.364 62.300 -0.062 0.000 0.840 160 V CB 0.989 32.800 31.823 -0.021 0.000 0.994 160 V HN 0.479 nan 8.190 nan 0.000 0.431 161 P HA 0.169 nan 4.420 nan 0.000 0.266 161 P C -0.844 176.419 177.300 -0.063 0.000 1.195 161 P CA 0.211 63.286 63.100 -0.041 0.000 0.768 161 P CB 0.140 31.848 31.700 0.012 0.000 0.838 162 Y N 1.197 121.491 120.300 -0.009 0.000 2.442 162 Y HA 0.155 4.700 4.550 -0.008 0.000 0.330 162 Y C 0.765 176.617 175.900 -0.080 0.000 1.129 162 Y CA 0.417 58.501 58.100 -0.027 0.000 1.365 162 Y CB 0.342 38.756 38.460 -0.076 0.000 1.233 162 Y HN 0.063 nan 8.280 nan 0.000 0.529 163 V N 4.191 124.127 119.914 0.037 0.000 2.427 163 V HA 0.072 4.187 4.120 -0.008 0.000 0.286 163 V C -0.225 175.805 176.094 -0.106 0.000 1.034 163 V CA -1.242 60.955 62.300 -0.173 0.000 0.893 163 V CB 1.535 33.001 31.823 -0.596 0.000 0.982 163 V HN 0.702 nan 8.190 nan 0.000 0.452 164 D N 3.091 123.430 120.400 -0.102 0.000 2.531 164 D HA -0.043 4.592 4.640 -0.008 0.000 0.239 164 D C 1.382 177.644 176.300 -0.063 0.000 1.144 164 D CA 0.486 54.446 54.000 -0.067 0.000 0.869 164 D CB 0.584 41.354 40.800 -0.049 0.000 1.160 164 D HN 0.499 nan 8.370 nan 0.000 0.484 165 R N 3.381 123.857 120.500 -0.039 0.000 2.119 165 R HA -0.258 4.077 4.340 -0.008 0.000 0.246 165 R C 1.920 178.214 176.300 -0.009 0.000 1.146 165 R CA 1.917 58.006 56.100 -0.018 0.000 0.962 165 R CB -0.190 30.099 30.300 -0.017 0.000 0.863 165 R HN 0.657 nan 8.270 nan 0.000 0.442 166 N N -0.527 118.167 118.700 -0.011 0.000 2.106 166 N HA -0.119 4.616 4.740 -0.008 0.000 0.188 166 N C 1.237 176.758 175.510 0.018 0.000 1.029 166 N CA 1.762 54.814 53.050 0.003 0.000 0.848 166 N CB 0.002 38.488 38.487 -0.002 0.000 1.007 166 N HN 0.179 nan 8.380 nan 0.000 0.423 167 S N 0.104 115.811 115.700 0.013 0.000 2.419 167 S HA -0.106 4.359 4.470 -0.008 0.000 0.233 167 S C 2.260 176.921 174.600 0.102 0.000 1.016 167 S CA 0.750 58.980 58.200 0.051 0.000 0.974 167 S CB -0.587 62.636 63.200 0.038 0.000 0.786 167 S HN 0.542 nan 8.310 nan 0.000 0.492 168 c N 1.946 120.566 118.600 0.032 0.000 2.500 168 c HA 0.146 4.712 4.570 -0.008 0.000 0.279 168 c C 2.537 176.688 174.090 0.101 0.000 1.288 168 c CA 0.537 56.912 56.329 0.077 0.000 1.710 168 c CB -0.970 41.515 42.510 -0.041 0.000 2.052 168 c HN 0.514 nan 8.230 nan 0.000 0.488 169 K N 0.229 120.665 120.400 0.061 0.000 2.113 169 K HA -0.147 4.168 4.320 -0.008 0.000 0.208 169 K C 1.819 178.457 176.600 0.064 0.000 1.047 169 K CA 1.530 57.856 56.287 0.064 0.000 0.928 169 K CB -0.217 32.310 32.500 0.045 0.000 0.716 169 K HN 0.542 nan 8.250 nan 0.000 0.446 170 L N 0.289 121.550 121.223 0.062 0.000 2.044 170 L HA -0.174 4.161 4.340 -0.008 0.000 0.205 170 L C 2.514 179.416 176.870 0.053 0.000 1.075 170 L CA 1.422 56.292 54.840 0.050 0.000 0.747 170 L CB -0.502 41.586 42.059 0.047 0.000 0.903 170 L HN 0.250 nan 8.230 nan 0.000 0.435 171 S N -1.668 114.090 115.700 0.097 0.000 2.447 171 S HA -0.095 4.370 4.470 -0.008 0.000 0.233 171 S C 1.242 175.863 174.600 0.035 0.000 1.006 171 S CA 0.505 58.748 58.200 0.072 0.000 0.957 171 S CB -0.345 62.951 63.200 0.160 0.000 0.773 171 S HN 0.302 nan 8.310 nan 0.000 0.507 172 S N 0.346 116.089 115.700 0.072 0.000 2.562 172 S HA 0.425 4.890 4.470 -0.008 0.000 0.275 172 S C 0.890 175.487 174.600 -0.005 0.000 1.281 172 S CA -0.547 57.702 58.200 0.083 0.000 1.045 172 S CB 1.163 64.470 63.200 0.178 0.000 0.962 172 S HN 0.352 nan 8.310 nan 0.000 0.503 173 S N 2.995 118.623 115.700 -0.121 0.000 2.496 173 S HA 0.231 4.697 4.470 -0.008 0.000 0.224 173 S C -0.298 173.884 174.600 -0.697 0.000 0.996 173 S CA 0.478 58.389 58.200 -0.481 0.000 0.927 173 S CB -0.233 62.499 63.200 -0.780 0.000 0.774 173 S HN 0.651 nan 8.310 nan 0.000 0.524 174 F N 0.222 120.248 119.950 0.126 0.000 2.639 174 F HA 0.507 5.030 4.527 -0.007 0.000 0.339 174 F C 0.223 176.106 175.800 0.138 0.000 1.071 174 F CA -1.646 56.407 58.000 0.088 0.000 0.994 174 F CB 0.369 39.365 39.000 -0.008 0.000 1.341 174 F HN -0.183 nan 8.300 nan 0.000 0.498 175 I N 3.497 124.247 120.570 0.300 0.000 2.618 175 I HA 0.010 4.175 4.170 -0.008 0.000 0.284 175 I C -0.058 176.214 176.117 0.258 0.000 1.146 175 I CA 0.154 61.580 61.300 0.210 0.000 1.425 175 I CB 0.174 38.258 38.000 0.141 0.000 1.383 175 I HN 0.252 nan 8.210 nan 0.000 0.562 176 I N 6.432 127.121 120.570 0.197 0.000 2.313 176 I HA 0.074 4.239 4.170 -0.008 0.000 0.286 176 I C 1.136 177.321 176.117 0.113 0.000 1.091 176 I CA -0.319 61.089 61.300 0.179 0.000 1.216 176 I CB 0.006 38.075 38.000 0.115 0.000 1.434 176 I HN 0.585 nan 8.210 nan 0.000 0.487 177 T N 2.715 117.337 114.554 0.112 0.000 2.734 177 T HA -0.001 4.344 4.350 -0.008 0.000 0.314 177 T C 1.308 176.011 174.700 0.005 0.000 1.057 177 T CA -0.284 61.843 62.100 0.044 0.000 1.047 177 T CB 0.804 69.680 68.868 0.014 0.000 0.991 177 T HN 0.642 nan 8.240 nan 0.000 0.540 178 Q N 0.851 120.625 119.800 -0.044 0.000 2.488 178 Q HA -0.096 4.239 4.340 -0.008 0.000 0.211 178 Q C 0.409 176.342 176.000 -0.111 0.000 0.967 178 Q CA 1.016 56.778 55.803 -0.068 0.000 0.926 178 Q CB -0.336 28.351 28.738 -0.086 0.000 0.992 178 Q HN 0.684 nan 8.270 nan 0.000 0.506 179 N N 0.450 119.066 118.700 -0.141 0.000 2.276 179 N HA 0.255 4.990 4.740 -0.008 0.000 0.212 179 N C -0.221 175.321 175.510 0.054 0.000 1.127 179 N CA 0.270 53.246 53.050 -0.124 0.000 0.834 179 N CB 0.393 38.718 38.487 -0.270 0.000 1.014 179 N HN 0.360 nan 8.380 nan 0.000 0.491 180 M N 0.135 119.770 119.600 0.060 0.000 2.593 180 M HA 0.510 4.985 4.480 -0.008 0.000 0.290 180 M C -1.164 175.207 176.300 0.119 0.000 1.244 180 M CA -1.060 54.273 55.300 0.056 0.000 0.857 180 M CB 2.609 35.232 32.600 0.038 0.000 1.738 180 M HN -0.071 nan 8.290 nan 0.000 0.461 181 F N -0.780 119.166 119.950 -0.006 0.000 2.662 181 F HA 0.892 5.414 4.527 -0.007 0.000 0.312 181 F C -1.743 174.055 175.800 -0.004 0.000 1.113 181 F CA -1.252 56.738 58.000 -0.017 0.000 0.951 181 F CB 0.940 39.930 39.000 -0.016 0.000 1.344 181 F HN 0.646 nan 8.300 nan 0.000 0.462 182 c N 1.747 120.452 118.600 0.176 0.000 2.529 182 c HA 1.036 5.601 4.570 -0.008 0.000 0.329 182 c C -0.028 174.140 174.090 0.131 0.000 1.194 182 c CA -0.303 56.036 56.329 0.017 0.000 1.779 182 c CB 0.680 43.114 42.510 -0.126 0.000 2.322 182 c HN 1.198 nan 8.230 nan 0.000 0.500 183 A N 1.081 123.961 122.820 0.101 0.000 2.594 183 A HA 1.014 5.330 4.320 -0.008 0.000 0.295 183 A C -0.186 177.490 177.584 0.154 0.000 1.071 183 A CA 0.373 52.452 52.037 0.069 0.000 0.685 183 A CB 1.250 20.233 19.000 -0.029 0.000 1.285 183 A HN 2.534 nan 8.150 nan 0.000 0.405 184 G N -0.460 108.410 108.800 0.117 0.000 2.236 184 G HA2 0.391 4.346 3.960 -0.008 0.000 0.231 184 G HA3 0.391 4.346 3.960 -0.008 0.000 0.231 184 G C 1.116 176.157 174.900 0.234 0.000 1.334 184 G CA 0.883 46.102 45.100 0.197 0.000 1.137 184 G HN 2.373 nan 8.290 nan 0.000 0.482 185 T N -0.569 113.975 114.554 -0.018 0.000 2.840 185 T HA -0.350 3.995 4.350 -0.008 0.000 0.255 185 T C 1.274 175.974 174.700 -0.000 0.000 1.037 185 T CA 2.625 64.715 62.100 -0.017 0.000 1.162 185 T CB -0.657 68.207 68.868 -0.006 0.000 0.833 185 T HN 0.862 nan 8.240 nan 0.000 0.486 186 K N 1.793 122.203 120.400 0.017 0.000 2.511 186 K HA -0.048 4.268 4.320 -0.008 0.000 0.280 186 K C 0.317 176.931 176.600 0.024 0.000 1.008 186 K CA 0.081 56.383 56.287 0.024 0.000 1.050 186 K CB 0.248 32.768 32.500 0.034 0.000 0.889 186 K HN 0.359 nan 8.250 nan 0.000 0.484 187 Q N 4.093 123.908 119.800 0.025 0.000 3.159 187 Q HA 0.020 4.356 4.340 -0.008 0.000 0.280 187 Q C -0.936 175.088 176.000 0.039 0.000 1.403 187 Q CA 0.746 56.569 55.803 0.033 0.000 0.957 187 Q CB -0.047 28.715 28.738 0.040 0.000 1.729 187 Q HN 0.495 nan 8.270 nan 0.000 0.551 188 E N 1.034 121.256 120.200 0.037 0.000 2.278 188 E HA 0.426 4.771 4.350 -0.008 0.000 0.272 188 E C -1.337 175.291 176.600 0.046 0.000 0.890 188 E CA -0.483 55.940 56.400 0.038 0.000 0.770 188 E CB 1.829 31.550 29.700 0.035 0.000 1.212 188 E HN 0.114 nan 8.360 nan 0.000 0.415 189 D N 0.721 121.147 120.400 0.044 0.000 2.798 189 D HA 0.389 5.025 4.640 -0.008 0.000 0.265 189 D C -1.348 174.978 176.300 0.043 0.000 1.223 189 D CA -0.310 53.722 54.000 0.053 0.000 0.743 189 D CB 1.344 42.164 40.800 0.035 0.000 1.276 189 D HN 0.448 nan 8.370 nan 0.000 0.421 190 A N 0.193 123.043 122.820 0.050 0.000 2.292 190 A HA 0.725 5.040 4.320 -0.008 0.000 0.265 190 A C 0.139 177.728 177.584 0.009 0.000 1.133 190 A CA 0.113 52.172 52.037 0.036 0.000 0.807 190 A CB 0.410 19.429 19.000 0.031 0.000 1.102 190 A HN 0.825 nan 8.150 nan 0.000 0.502 191 c N -2.559 116.051 118.600 0.017 0.000 3.249 191 c HA 0.419 4.984 4.570 -0.008 0.000 0.350 191 c C -0.488 173.633 174.090 0.051 0.000 1.431 191 c CA -0.582 55.763 56.329 0.026 0.000 1.209 191 c CB 0.589 43.117 42.510 0.030 0.000 1.546 191 c HN 1.020 nan 8.230 nan 0.000 0.450 192 Q N 0.439 120.279 119.800 0.066 0.000 2.304 192 Q HA 0.346 4.681 4.340 -0.008 0.000 0.315 192 Q C 1.198 177.260 176.000 0.103 0.000 1.075 192 Q CA 2.135 57.995 55.803 0.096 0.000 0.988 192 Q CB 0.317 29.112 28.738 0.094 0.000 1.146 192 Q HN 1.551 nan 8.270 nan 0.000 0.383 193 G N 3.225 112.100 108.800 0.126 0.000 2.254 193 G HA2 -0.226 3.730 3.960 -0.008 0.000 0.225 193 G HA3 -0.226 3.730 3.960 -0.008 0.000 0.225 193 G C 0.459 175.424 174.900 0.109 0.000 1.003 193 G CA 0.233 45.407 45.100 0.123 0.000 0.622 193 G HN 0.721 nan 8.290 nan 0.000 0.507 194 D N 1.179 121.639 120.400 0.099 0.000 2.327 194 D HA 0.167 4.802 4.640 -0.008 0.000 0.205 194 D C 1.514 177.866 176.300 0.086 0.000 0.989 194 D CA 0.923 54.977 54.000 0.091 0.000 0.873 194 D CB 0.037 40.881 40.800 0.074 0.000 0.955 194 D HN 0.487 nan 8.370 nan 0.000 0.515 195 S N -0.403 115.353 115.700 0.094 0.000 2.558 195 S HA 0.295 4.761 4.470 -0.008 0.000 0.291 195 S C 1.613 176.219 174.600 0.010 0.000 1.306 195 S CA 0.442 58.697 58.200 0.093 0.000 1.056 195 S CB 1.051 64.379 63.200 0.214 0.000 0.836 195 S HN 0.431 nan 8.310 nan 0.000 0.504 196 G N 1.776 110.578 108.800 0.002 0.000 2.320 196 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.242 196 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.242 196 G C 0.545 175.482 174.900 0.062 0.000 1.033 196 G CA 0.104 45.194 45.100 -0.017 0.000 0.620 196 G HN 1.273 nan 8.290 nan 0.000 0.517 197 G N 1.429 110.283 108.800 0.089 0.000 2.750 197 G HA2 0.451 4.406 3.960 -0.008 0.000 0.250 197 G HA3 0.451 4.406 3.960 -0.008 0.000 0.250 197 G C -1.717 173.296 174.900 0.188 0.000 1.230 197 G CA 0.297 45.479 45.100 0.137 0.000 0.883 197 G HN 0.488 nan 8.290 nan 0.000 0.573 198 P HA 0.175 nan 4.420 nan 0.000 0.286 198 P C -0.999 176.443 177.300 0.237 0.000 1.261 198 P CA -0.213 63.023 63.100 0.227 0.000 0.821 198 P CB 1.385 33.239 31.700 0.256 0.000 1.013 199 H N 2.986 122.133 119.070 0.129 0.000 2.860 199 H HA 0.432 4.984 4.556 -0.008 0.000 0.312 199 H C -1.208 174.138 175.328 0.030 0.000 0.995 199 H CA -0.645 55.429 56.048 0.043 0.000 1.311 199 H CB 1.065 30.799 29.762 -0.047 0.000 1.478 199 H HN 0.210 nan 8.280 nan 0.000 0.508 200 V N 2.668 122.485 119.914 -0.162 0.000 3.103 200 V HA 0.757 4.873 4.120 -0.008 0.000 0.318 200 V C -0.295 175.754 176.094 -0.074 0.000 1.114 200 V CA -0.770 61.499 62.300 -0.051 0.000 1.020 200 V CB 1.904 33.631 31.823 -0.161 0.000 1.085 200 V HN 0.708 nan 8.190 nan 0.000 0.446 201 T N 2.206 116.792 114.554 0.054 0.000 2.879 201 T HA 0.490 4.835 4.350 -0.008 0.000 0.290 201 T C -0.488 174.220 174.700 0.012 0.000 0.993 201 T CA -0.460 61.670 62.100 0.049 0.000 0.975 201 T CB 1.371 70.320 68.868 0.136 0.000 0.981 201 T HN 0.942 nan 8.240 nan 0.000 0.439 202 R N 2.859 123.243 120.500 -0.194 0.000 2.308 202 R HA 0.494 4.829 4.340 -0.008 0.000 0.305 202 R C -1.517 174.768 176.300 -0.025 0.000 1.053 202 R CA -0.425 55.410 56.100 -0.441 0.000 0.957 202 R CB 0.380 30.133 30.300 -0.912 0.000 1.022 202 R HN 0.577 nan 8.270 nan 0.000 0.461 203 F N 5.066 125.011 119.950 -0.009 0.000 2.659 203 F HA 0.269 4.791 4.527 -0.008 0.000 0.342 203 F C -0.527 175.353 175.800 0.134 0.000 1.168 203 F CA -0.669 57.395 58.000 0.107 0.000 1.003 203 F CB 0.828 39.984 39.000 0.261 0.000 1.267 203 F HN 0.743 nan 8.300 nan 0.000 0.463 204 K N 5.533 125.634 120.400 -0.500 0.000 3.150 204 K HA -0.236 4.079 4.320 -0.008 0.000 0.267 204 K C -0.307 176.229 176.600 -0.107 0.000 1.028 204 K CA 1.097 57.173 56.287 -0.351 0.000 0.753 204 K CB -0.981 31.259 32.500 -0.434 0.000 1.288 204 K HN 0.913 nan 8.250 nan 0.000 0.473 205 D N -2.611 117.740 120.400 -0.081 0.000 2.911 205 D HA -0.125 4.510 4.640 -0.008 0.000 0.199 205 D C -0.356 176.015 176.300 0.117 0.000 1.041 205 D CA 1.986 56.005 54.000 0.032 0.000 1.013 205 D CB -0.925 39.900 40.800 0.042 0.000 1.093 205 D HN 0.440 nan 8.370 nan 0.000 0.431 206 T N 0.670 115.268 114.554 0.072 0.000 2.792 206 T HA 0.477 4.823 4.350 -0.008 0.000 0.280 206 T C -0.368 174.309 174.700 -0.037 0.000 0.990 206 T CA -0.440 61.702 62.100 0.069 0.000 0.960 206 T CB 1.098 69.989 68.868 0.038 0.000 0.939 206 T HN -0.117 nan 8.240 nan 0.000 0.439 207 Y N 2.315 122.457 120.300 -0.263 0.000 2.326 207 Y HA 0.556 5.101 4.550 -0.008 0.000 0.337 207 Y C -0.224 175.324 175.900 -0.586 0.000 1.023 207 Y CA -1.290 56.606 58.100 -0.340 0.000 1.143 207 Y CB 0.505 38.641 38.460 -0.540 0.000 1.183 207 Y HN 0.537 nan 8.280 nan 0.000 0.485 208 F N 1.667 121.599 119.950 -0.031 0.000 2.480 208 F HA 0.440 4.962 4.527 -0.008 0.000 0.329 208 F C 0.015 175.789 175.800 -0.044 0.000 1.091 208 F CA -1.280 56.714 58.000 -0.009 0.000 0.972 208 F CB 1.394 40.467 39.000 0.121 0.000 1.150 208 F HN 0.172 nan 8.300 nan 0.000 0.467 209 V N 3.241 123.232 119.914 0.127 0.000 2.479 209 V HA 0.187 4.302 4.120 -0.008 0.000 0.281 209 V C 0.530 176.742 176.094 0.197 0.000 1.031 209 V CA 0.822 63.188 62.300 0.110 0.000 1.038 209 V CB 0.592 32.473 31.823 0.096 0.000 0.981 209 V HN 1.007 nan 8.190 nan 0.000 0.478 210 T N 2.562 117.266 114.554 0.251 0.000 3.016 210 T HA 0.559 4.904 4.350 -0.008 0.000 0.271 210 T C 0.507 175.349 174.700 0.236 0.000 0.968 210 T CA 0.312 62.541 62.100 0.214 0.000 0.891 210 T CB 0.442 69.442 68.868 0.221 0.000 1.149 210 T HN 1.248 nan 8.240 nan 0.000 0.524 211 G N 0.558 109.567 108.800 0.348 0.000 2.550 211 G HA2 0.631 4.587 3.960 -0.008 0.000 0.293 211 G HA3 0.631 4.587 3.960 -0.008 0.000 0.293 211 G C -2.272 172.838 174.900 0.351 0.000 1.402 211 G CA -0.930 44.405 45.100 0.392 0.000 0.784 211 G HN 0.294 nan 8.290 nan 0.000 0.482 212 I N 0.690 121.454 120.570 0.323 0.000 2.512 212 I HA 0.268 4.433 4.170 -0.008 0.000 0.287 212 I C 0.027 176.290 176.117 0.244 0.000 1.069 212 I CA -1.007 60.448 61.300 0.258 0.000 1.056 212 I CB 2.315 40.406 38.000 0.151 0.000 1.229 212 I HN 0.241 nan 8.210 nan 0.000 0.429 213 V N 5.317 125.380 119.914 0.248 0.000 2.506 213 V HA -0.064 4.051 4.120 -0.008 0.000 0.296 213 V C 0.894 176.966 176.094 -0.036 0.000 1.004 213 V CA 0.824 63.122 62.300 -0.003 0.000 1.150 213 V CB 0.613 32.477 31.823 0.067 0.000 0.911 213 V HN 0.947 nan 8.190 nan 0.000 0.476 214 S N 4.891 120.471 115.700 -0.200 0.000 2.783 214 S HA 0.376 4.841 4.470 -0.008 0.000 0.205 214 S C 0.122 174.775 174.600 0.088 0.000 0.910 214 S CA 0.199 58.432 58.200 0.056 0.000 0.861 214 S CB 0.444 63.667 63.200 0.040 0.000 0.830 214 S HN 0.906 nan 8.310 nan 0.000 0.630 215 W N -0.453 120.630 121.300 -0.362 0.000 2.871 215 W HA 0.622 5.282 4.660 0.000 0.000 0.416 215 W C -0.632 175.679 176.519 -0.348 0.000 1.108 215 W CA -0.447 56.637 57.345 -0.436 0.000 1.179 215 W CB 0.334 29.291 29.460 -0.838 0.000 1.479 215 W HN 0.578 nan 8.180 nan 0.000 0.598 216 G N 0.364 109.195 108.800 0.052 0.000 2.411 216 G HA2 0.358 4.313 3.960 -0.008 0.000 0.295 216 G HA3 0.358 4.313 3.960 -0.008 0.000 0.295 216 G C -1.944 173.075 174.900 0.198 0.000 1.542 216 G CA -0.934 44.115 45.100 -0.085 0.000 0.814 216 G HN 0.508 nan 8.290 nan 0.000 0.557 220 c N -0.576 118.037 118.600 0.023 0.000 2.891 220 c HA 0.712 5.277 4.570 -0.008 0.000 0.342 220 c C 1.034 175.132 174.090 0.013 0.000 1.126 220 c CA 0.523 56.861 56.329 0.015 0.000 1.322 220 c CB 0.589 43.117 42.510 0.030 0.000 1.763 220 c HN 2.558 nan 8.230 nan 0.000 0.491 221 A N 2.109 124.931 122.820 0.003 0.000 2.790 221 A HA -0.239 4.077 4.320 -0.008 0.000 0.277 221 A C 1.299 178.872 177.584 -0.018 0.000 1.435 221 A CA 1.898 53.937 52.037 0.003 0.000 0.877 221 A CB -1.396 17.620 19.000 0.027 0.000 1.007 221 A HN 0.941 nan 8.150 nan 0.000 0.613 222 R N -1.182 119.297 120.500 -0.035 0.000 0.595 222 R HA 0.281 4.617 4.340 -0.008 0.000 0.044 222 R C 2.108 178.355 176.300 -0.088 0.000 0.435 222 R CA 0.749 56.821 56.100 -0.047 0.000 2.175 222 R CB -0.709 29.567 30.300 -0.041 0.000 0.479 222 R HN 1.378 nan 8.270 nan 0.000 0.808 223 G N 1.206 109.888 108.800 -0.196 0.000 2.337 223 G HA2 -0.328 3.627 3.960 -0.008 0.000 0.282 223 G HA3 -0.328 3.627 3.960 -0.008 0.000 0.282 223 G C -0.049 174.640 174.900 -0.352 0.000 1.037 223 G CA 1.501 46.465 45.100 -0.226 0.000 0.677 223 G HN 0.274 nan 8.290 nan 0.000 0.559 224 K N -1.069 119.089 120.400 -0.404 0.000 2.281 224 K HA 0.689 5.004 4.320 -0.008 0.000 0.242 224 K C -0.791 175.444 176.600 -0.607 0.000 0.971 224 K CA -0.763 55.285 56.287 -0.398 0.000 0.834 224 K CB 1.715 34.117 32.500 -0.164 0.000 1.181 224 K HN 0.133 nan 8.250 nan 0.000 0.435 225 Y N -1.055 119.199 120.300 -0.077 0.000 2.833 225 Y HA 0.532 5.077 4.550 -0.008 0.000 0.319 225 Y C 0.766 176.558 175.900 -0.180 0.000 1.254 225 Y CA -0.958 57.087 58.100 -0.093 0.000 1.138 225 Y CB 1.168 39.579 38.460 -0.082 0.000 1.352 225 Y HN 0.694 nan 8.280 nan 0.000 0.546 226 G N 1.004 109.826 108.800 0.038 0.000 2.379 226 G HA2 0.605 4.560 3.960 -0.008 0.000 0.327 226 G HA3 0.605 4.560 3.960 -0.008 0.000 0.327 226 G C -1.314 173.311 174.900 -0.458 0.000 1.145 226 G CA -0.485 44.471 45.100 -0.241 0.000 0.905 226 G HN 0.285 nan 8.290 nan 0.000 0.466 227 I N 1.320 121.364 120.570 -0.877 0.000 2.377 227 I HA 0.426 4.591 4.170 -0.008 0.000 0.293 227 I C -0.931 174.547 176.117 -1.065 0.000 0.987 227 I CA -1.258 59.453 61.300 -0.981 0.000 1.185 227 I CB 1.081 38.125 38.000 -1.593 0.000 1.341 227 I HN 0.365 nan 8.210 nan 0.000 0.455 228 Y N 2.309 122.125 120.300 -0.806 0.000 2.536 228 Y HA 0.389 4.935 4.550 -0.007 0.000 0.347 228 Y C 0.786 176.345 175.900 -0.568 0.000 1.000 228 Y CA -0.881 56.770 58.100 -0.749 0.000 1.051 228 Y CB 1.653 39.394 38.460 -1.198 0.000 1.259 228 Y HN 0.417 nan 8.280 nan 0.000 0.468 229 T N 2.240 116.771 114.554 -0.039 0.000 2.870 229 T HA 0.068 4.413 4.350 -0.008 0.000 0.300 229 T C 0.030 174.910 174.700 0.301 0.000 0.989 229 T CA -0.494 61.676 62.100 0.117 0.000 1.139 229 T CB 0.147 69.083 68.868 0.113 0.000 0.920 229 T HN 0.385 nan 8.240 nan 0.000 0.537 230 K N 3.871 124.498 120.400 0.378 0.000 2.167 230 K HA 0.184 4.500 4.320 -0.008 0.000 0.275 230 K C 1.072 177.881 176.600 0.348 0.000 1.103 230 K CA -0.288 56.262 56.287 0.439 0.000 0.963 230 K CB -0.233 32.416 32.500 0.248 0.000 1.243 230 K HN 0.376 nan 8.250 nan 0.000 0.407 231 V N 2.765 122.889 119.914 0.350 0.000 2.469 231 V HA -0.276 3.839 4.120 -0.008 0.000 0.251 231 V C 2.186 178.421 176.094 0.234 0.000 1.064 231 V CA 2.399 64.895 62.300 0.327 0.000 1.066 231 V CB -0.688 31.295 31.823 0.266 0.000 0.667 231 V HN 0.950 nan 8.190 nan 0.000 0.461 232 T N -1.492 113.126 114.554 0.106 0.000 2.929 232 T HA -0.087 4.258 4.350 -0.008 0.000 0.271 232 T C 1.701 176.397 174.700 -0.007 0.000 1.085 232 T CA 1.239 63.359 62.100 0.034 0.000 1.125 232 T CB -0.333 68.500 68.868 -0.058 0.000 0.874 232 T HN 0.486 nan 8.240 nan 0.000 0.494 233 A N 0.148 122.919 122.820 -0.083 0.000 2.169 233 A HA 0.437 4.753 4.320 -0.008 0.000 0.212 233 A C 1.128 178.441 177.584 -0.452 0.000 1.153 233 A CA 0.077 51.916 52.037 -0.331 0.000 0.756 233 A CB -0.502 18.158 19.000 -0.567 0.000 0.813 233 A HN 0.556 nan 8.150 nan 0.000 0.471 234 F N -1.019 118.986 119.950 0.093 0.000 2.764 234 F HA 0.347 4.868 4.527 -0.009 0.000 0.310 234 F C 1.153 177.118 175.800 0.275 0.000 1.124 234 F CA -0.330 57.779 58.000 0.181 0.000 1.252 234 F CB 0.060 39.119 39.000 0.098 0.000 1.010 234 F HN 0.029 nan 8.300 nan 0.000 0.518 235 L N -0.208 121.201 121.223 0.309 0.000 2.141 235 L HA -0.132 4.204 4.340 -0.008 0.000 0.209 235 L C 2.374 179.385 176.870 0.234 0.000 1.094 235 L CA 1.080 56.071 54.840 0.252 0.000 0.763 235 L CB -0.252 41.904 42.059 0.161 0.000 0.908 235 L HN 0.027 nan 8.230 nan 0.000 0.437 236 K N -1.028 119.513 120.400 0.235 0.000 2.228 236 K HA -0.157 4.158 4.320 -0.008 0.000 0.202 236 K C 1.754 178.505 176.600 0.252 0.000 1.051 236 K CA 0.892 57.295 56.287 0.193 0.000 0.960 236 K CB -0.179 32.417 32.500 0.160 0.000 0.743 236 K HN 0.370 nan 8.250 nan 0.000 0.458 237 W N 1.516 122.924 121.300 0.180 0.000 2.444 237 W HA -0.027 4.628 4.660 -0.008 0.000 0.308 237 W C 1.759 178.358 176.519 0.134 0.000 1.183 237 W CA 0.916 58.382 57.345 0.202 0.000 1.340 237 W CB -0.295 29.399 29.460 0.391 0.000 1.138 237 W HN -0.145 nan 8.180 nan 0.000 0.510 238 I N 0.833 121.718 120.570 0.525 0.000 2.118 238 I HA -0.380 3.785 4.170 -0.008 0.000 0.241 238 I C 2.148 178.243 176.117 -0.036 0.000 1.070 238 I CA 2.283 63.730 61.300 0.246 0.000 1.327 238 I CB -0.782 37.412 38.000 0.324 0.000 1.034 238 I HN 0.006 nan 8.210 nan 0.000 0.405 239 D N 0.295 120.719 120.400 0.041 0.000 2.133 239 D HA -0.244 4.391 4.640 -0.008 0.000 0.192 239 D C 2.361 178.597 176.300 -0.107 0.000 1.001 239 D CA 1.595 55.582 54.000 -0.021 0.000 0.844 239 D CB 0.061 40.884 40.800 0.038 0.000 0.944 239 D HN 0.127 nan 8.370 nan 0.000 0.447 240 R N -0.436 119.989 120.500 -0.126 0.000 2.062 240 R HA -0.021 4.315 4.340 -0.008 0.000 0.231 240 R C 2.441 178.566 176.300 -0.292 0.000 1.136 240 R CA 1.315 57.307 56.100 -0.179 0.000 0.948 240 R CB -0.167 30.030 30.300 -0.172 0.000 0.845 240 R HN 0.085 nan 8.270 nan 0.000 0.430 241 S N 0.665 116.079 115.700 -0.476 0.000 2.440 241 S HA -0.142 4.324 4.470 -0.008 0.000 0.238 241 S C 1.676 175.989 174.600 -0.478 0.000 1.010 241 S CA 1.222 59.103 58.200 -0.531 0.000 0.972 241 S CB -0.057 62.652 63.200 -0.819 0.000 0.774 241 S HN 0.295 nan 8.310 nan 0.000 0.501 242 M N 0.144 119.406 119.600 -0.564 0.000 2.556 242 M HA 0.104 4.579 4.480 -0.008 0.000 0.245 242 M C 0.468 176.557 176.300 -0.351 0.000 1.128 242 M CA 0.795 55.526 55.300 -0.949 0.000 1.069 242 M CB 0.080 32.216 32.600 -0.774 0.000 1.469 242 M HN -0.004 nan 8.290 nan 0.000 0.494 243 K N 0.456 120.744 120.400 -0.186 0.000 2.832 243 K HA 0.209 4.524 4.320 -0.008 0.000 0.211 243 K C -0.666 175.908 176.600 -0.044 0.000 1.112 243 K CA -0.101 56.150 56.287 -0.060 0.000 1.108 243 K CB 0.440 32.907 32.500 -0.055 0.000 0.899 243 K HN 0.120 nan 8.250 nan 0.000 0.464 244 T N 0.000 114.539 114.554 -0.025 0.000 3.816 244 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 244 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 244 T CB 0.000 68.826 68.868 -0.071 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658