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 2bq7_1_B 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 0.000 176.075 176.117 -0.069 0.000 1.063 16 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 16 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 17 V N 5.201 125.074 119.914 -0.069 0.000 2.383 17 V HA 0.826 4.946 4.120 -0.000 0.000 0.275 17 V C 0.911 176.955 176.094 -0.084 0.000 1.036 17 V CA 0.907 63.133 62.300 -0.123 0.000 0.889 17 V CB 0.740 32.508 31.823 -0.092 0.000 0.985 17 V HN 1.202 nan 8.190 nan 0.000 0.459 18 G N 4.146 112.884 108.800 -0.103 0.000 2.542 18 G HA2 0.337 4.297 3.960 -0.000 0.000 0.235 18 G HA3 0.337 4.297 3.960 -0.000 0.000 0.235 18 G C 0.536 175.409 174.900 -0.044 0.000 1.286 18 G CA -0.353 44.715 45.100 -0.054 0.000 0.904 18 G HN 2.322 nan 8.290 nan 0.000 0.577 19 G N -1.994 106.790 108.800 -0.027 0.000 2.749 19 G HA2 0.290 4.250 3.960 -0.000 0.000 0.242 19 G HA3 0.290 4.250 3.960 -0.000 0.000 0.242 19 G C -0.132 174.749 174.900 -0.032 0.000 1.364 19 G CA 1.070 46.155 45.100 -0.026 0.000 0.888 19 G HN 1.577 nan 8.290 nan 0.000 0.566 20 Q N 0.096 119.874 119.800 -0.036 0.000 2.418 20 Q HA 0.523 4.863 4.340 -0.000 0.000 0.276 20 Q C 0.505 176.467 176.000 -0.062 0.000 1.081 20 Q CA -0.385 55.393 55.803 -0.041 0.000 0.864 20 Q CB 1.375 30.092 28.738 -0.034 0.000 1.384 20 Q HN 0.957 nan 8.270 nan 0.000 0.467 21 E N -0.686 119.474 120.200 -0.065 0.000 2.313 21 E HA 0.307 4.657 4.350 -0.000 0.000 0.272 21 E C -0.766 175.771 176.600 -0.105 0.000 1.038 21 E CA -0.564 55.781 56.400 -0.092 0.000 0.863 21 E CB 0.842 30.497 29.700 -0.074 0.000 1.060 21 E HN 0.369 nan 8.360 nan 0.000 0.402 22 c N 4.474 122.986 118.600 -0.147 0.000 2.651 22 c HA 0.153 4.723 4.570 -0.000 0.000 0.410 22 c C 0.521 174.531 174.090 -0.135 0.000 1.372 22 c CA -0.520 55.713 56.329 -0.159 0.000 1.707 22 c CB -0.968 41.411 42.510 -0.219 0.000 2.501 22 c HN 0.590 nan 8.230 nan 0.000 0.598 23 K N 1.911 122.241 120.400 -0.117 0.000 2.102 23 K HA 0.165 4.485 4.320 -0.000 0.000 0.244 23 K C 0.002 176.536 176.600 -0.111 0.000 1.021 23 K CA -0.438 55.793 56.287 -0.094 0.000 0.913 23 K CB 0.361 32.817 32.500 -0.073 0.000 1.062 23 K HN 0.636 nan 8.250 nan 0.000 0.485 24 D N 0.052 120.401 120.400 -0.086 0.000 2.570 24 D HA 0.053 4.692 4.640 -0.000 0.000 0.243 24 D C 0.977 177.210 176.300 -0.113 0.000 1.171 24 D CA 2.063 56.011 54.000 -0.087 0.000 0.879 24 D CB -0.085 40.681 40.800 -0.058 0.000 1.143 24 D HN 0.663 nan 8.370 nan 0.000 0.511 25 G N 3.396 112.106 108.800 -0.149 0.000 2.184 25 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.264 25 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.264 25 G C 1.013 175.744 174.900 -0.281 0.000 0.975 25 G CA 0.529 45.514 45.100 -0.191 0.000 0.642 25 G HN 0.600 nan 8.290 nan 0.000 0.536 26 E N -1.086 118.942 120.200 -0.287 0.000 2.170 26 E HA 0.079 4.429 4.350 -0.000 0.000 0.191 26 E C 0.816 177.071 176.600 -0.575 0.000 0.981 26 E CA 1.189 57.383 56.400 -0.343 0.000 0.830 26 E CB 0.072 29.637 29.700 -0.224 0.000 0.775 26 E HN 0.550 nan 8.360 nan 0.000 0.470 27 c N 1.587 119.812 118.600 -0.625 0.000 3.290 27 c HA 0.228 4.798 4.570 -0.000 0.000 0.206 27 c C -1.525 172.000 174.090 -0.942 0.000 1.639 27 c CA -1.056 54.742 56.329 -0.886 0.000 1.408 27 c CB 0.150 42.383 42.510 -0.461 0.000 2.197 27 c HN 0.290 nan 8.230 nan 0.000 0.508 28 P HA -0.098 nan 4.420 nan 0.000 0.228 28 P C 0.732 177.813 177.300 -0.365 0.000 1.151 28 P CA 1.267 64.010 63.100 -0.595 0.000 0.770 28 P CB 0.007 31.419 31.700 -0.481 0.000 0.786 29 W N -0.547 120.707 121.300 -0.076 0.000 3.290 29 W HA 0.398 5.058 4.660 -0.001 0.000 0.287 29 W C 0.675 177.194 176.519 -0.001 0.000 1.288 29 W CA -0.672 56.648 57.345 -0.041 0.000 1.725 29 W CB -1.463 27.968 29.460 -0.049 0.000 1.103 29 W HN -0.123 nan 8.180 nan 0.000 0.670 30 Q N 2.562 122.372 119.800 0.016 0.000 2.311 30 Q HA 0.453 4.793 4.340 -0.000 0.000 0.272 30 Q C -0.371 175.691 176.000 0.103 0.000 1.012 30 Q CA 0.327 56.176 55.803 0.078 0.000 0.891 30 Q CB 0.927 29.653 28.738 -0.020 0.000 1.201 30 Q HN 0.250 nan 8.270 nan 0.000 0.391 31 A N 3.915 126.809 122.820 0.123 0.000 2.380 31 A HA 0.770 5.090 4.320 -0.000 0.000 0.315 31 A C -1.824 175.813 177.584 0.089 0.000 1.101 31 A CA -0.752 51.347 52.037 0.103 0.000 0.771 31 A CB 1.374 20.430 19.000 0.093 0.000 1.287 31 A HN 0.684 nan 8.150 nan 0.000 0.436 32 L N 1.800 123.053 121.223 0.051 0.000 2.376 32 L HA 0.559 4.899 4.340 -0.000 0.000 0.275 32 L C -1.217 175.589 176.870 -0.106 0.000 0.987 32 L CA -0.243 54.580 54.840 -0.028 0.000 0.828 32 L CB 1.310 43.326 42.059 -0.072 0.000 1.249 32 L HN 0.631 nan 8.230 nan 0.000 0.409 33 L N 6.419 127.471 121.223 -0.286 0.000 2.319 33 L HA 0.484 4.824 4.340 -0.000 0.000 0.280 33 L C -0.046 176.590 176.870 -0.390 0.000 1.099 33 L CA -0.388 54.212 54.840 -0.400 0.000 0.828 33 L CB 0.767 42.241 42.059 -0.975 0.000 1.150 33 L HN 0.636 nan 8.230 nan 0.000 0.442 34 I N 0.048 120.682 120.570 0.107 0.000 2.569 34 I HA 0.526 4.696 4.170 -0.000 0.000 0.296 34 I C -0.358 176.088 176.117 0.548 0.000 1.028 34 I CA -0.978 60.499 61.300 0.295 0.000 1.082 34 I CB 1.906 39.983 38.000 0.128 0.000 1.264 34 I HN 0.537 nan 8.210 nan 0.000 0.429 35 N N 2.924 121.893 118.700 0.448 0.000 2.431 35 N HA 0.161 4.901 4.740 -0.000 0.000 0.289 35 N C 0.430 176.022 175.510 0.137 0.000 1.277 35 N CA -0.342 52.843 53.050 0.224 0.000 0.972 35 N CB 0.185 38.673 38.487 0.002 0.000 1.143 35 N HN 0.666 nan 8.380 nan 0.000 0.578 36 E N -0.613 119.631 120.200 0.072 0.000 2.219 36 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 36 E C 0.390 177.014 176.600 0.039 0.000 0.998 36 E CA 1.533 57.961 56.400 0.047 0.000 0.818 36 E CB -0.340 29.373 29.700 0.022 0.000 0.741 36 E HN 0.733 nan 8.360 nan 0.000 0.477 37 E N 0.230 120.454 120.200 0.040 0.000 2.403 37 E HA 0.163 4.513 4.350 -0.000 0.000 0.188 37 E C -0.488 176.135 176.600 0.038 0.000 1.056 37 E CA -0.152 56.267 56.400 0.031 0.000 0.892 37 E CB -0.349 29.365 29.700 0.024 0.000 1.049 37 E HN 0.285 nan 8.360 nan 0.000 0.465 38 N N 1.554 120.287 118.700 0.055 0.000 2.741 38 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 38 N C -1.009 174.526 175.510 0.041 0.000 1.115 38 N CA 0.303 53.381 53.050 0.047 0.000 0.724 38 N CB -0.693 37.806 38.487 0.019 0.000 1.090 38 N HN 0.343 nan 8.380 nan 0.000 0.558 39 E N 0.429 120.676 120.200 0.078 0.000 2.216 39 E HA 0.424 4.774 4.350 -0.000 0.000 0.279 39 E C 0.637 177.320 176.600 0.139 0.000 0.997 39 E CA -0.570 55.877 56.400 0.078 0.000 0.817 39 E CB 1.195 30.946 29.700 0.085 0.000 1.096 39 E HN 0.258 nan 8.360 nan 0.000 0.393 40 G N 1.790 110.618 108.800 0.046 0.000 2.355 40 G HA2 0.288 4.248 3.960 -0.000 0.000 0.276 40 G HA3 0.288 4.248 3.960 -0.000 0.000 0.276 40 G C -0.044 174.926 174.900 0.117 0.000 1.198 40 G CA -0.392 44.709 45.100 0.002 0.000 0.876 40 G HN 0.598 nan 8.290 nan 0.000 0.478 41 F N -0.311 119.627 119.950 -0.020 0.000 2.740 41 F HA 0.557 5.084 4.527 0.000 0.000 0.304 41 F C 0.488 176.275 175.800 -0.022 0.000 1.098 41 F CA -1.444 56.548 58.000 -0.013 0.000 1.258 41 F CB 0.004 38.989 39.000 -0.024 0.000 1.061 41 F HN 0.443 nan 8.300 nan 0.000 0.598 42 c N 0.348 118.602 118.600 -0.576 0.000 3.318 42 c HA 0.813 5.383 4.570 -0.000 0.000 0.322 42 c C 0.646 174.551 174.090 -0.309 0.000 1.398 42 c CA -0.544 55.548 56.329 -0.395 0.000 1.339 42 c CB 1.236 43.444 42.510 -0.503 0.000 1.668 42 c HN 0.674 nan 8.230 nan 0.000 0.462 43 G N -0.312 108.396 108.800 -0.153 0.000 2.705 43 G HA2 0.837 4.797 3.960 -0.000 0.000 0.299 43 G HA3 0.837 4.797 3.960 -0.000 0.000 0.299 43 G C -0.435 174.427 174.900 -0.063 0.000 1.315 43 G CA 0.092 45.160 45.100 -0.052 0.000 1.045 43 G HN 1.377 nan 8.290 nan 0.000 0.517 44 G N -2.144 106.667 108.800 0.019 0.000 2.608 44 G HA2 0.558 4.518 3.960 -0.000 0.000 0.291 44 G HA3 0.558 4.518 3.960 -0.000 0.000 0.291 44 G C -1.365 173.602 174.900 0.113 0.000 1.425 44 G CA -0.379 44.748 45.100 0.046 0.000 0.787 44 G HN 0.697 nan 8.290 nan 0.000 0.484 45 T N 0.887 115.522 114.554 0.136 0.000 2.824 45 T HA 0.501 4.851 4.350 -0.000 0.000 0.282 45 T C 0.143 174.950 174.700 0.179 0.000 0.993 45 T CA -0.253 61.955 62.100 0.181 0.000 0.967 45 T CB 1.412 70.380 68.868 0.167 0.000 0.960 45 T HN 0.441 nan 8.240 nan 0.000 0.441 46 I N 3.627 124.321 120.570 0.206 0.000 2.471 46 I HA 0.132 4.302 4.170 -0.000 0.000 0.286 46 I C 0.922 177.147 176.117 0.181 0.000 1.079 46 I CA -0.008 61.409 61.300 0.194 0.000 1.398 46 I CB 0.710 38.833 38.000 0.204 0.000 1.403 46 I HN 0.596 nan 8.210 nan 0.000 0.530 47 L N 5.098 126.439 121.223 0.197 0.000 2.537 47 L HA 0.191 4.531 4.340 -0.000 0.000 0.224 47 L C 0.644 177.635 176.870 0.202 0.000 1.065 47 L CA 0.194 55.139 54.840 0.174 0.000 0.860 47 L CB 0.023 42.194 42.059 0.185 0.000 1.086 47 L HN 0.810 nan 8.230 nan 0.000 0.482 48 S N -2.068 113.803 115.700 0.285 0.000 2.683 48 S HA 0.080 4.550 4.470 -0.000 0.000 0.269 48 S C 0.312 175.125 174.600 0.355 0.000 1.165 48 S CA -0.414 58.003 58.200 0.363 0.000 0.840 48 S CB 0.989 64.404 63.200 0.358 0.000 1.169 48 S HN 0.237 nan 8.310 nan 0.000 0.490 49 E N 0.043 120.378 120.200 0.226 0.000 2.265 49 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 49 E C 0.527 176.892 176.600 -0.390 0.000 0.996 49 E CA 1.287 57.535 56.400 -0.254 0.000 0.832 49 E CB -0.464 28.884 29.700 -0.587 0.000 0.756 49 E HN 0.538 nan 8.360 nan 0.000 0.491 50 F N -0.669 119.240 119.950 -0.070 0.000 2.727 50 F HA 0.277 4.804 4.527 -0.000 0.000 0.302 50 F C -0.006 175.521 175.800 -0.454 0.000 1.107 50 F CA -0.275 57.545 58.000 -0.300 0.000 1.277 50 F CB 0.586 39.315 39.000 -0.452 0.000 1.079 50 F HN -0.146 nan 8.300 nan 0.000 0.594 51 Y N 0.815 121.238 120.300 0.205 0.000 2.393 51 Y HA 0.550 5.100 4.550 -0.001 0.000 0.341 51 Y C -0.122 175.855 175.900 0.128 0.000 0.988 51 Y CA -1.435 56.757 58.100 0.153 0.000 1.078 51 Y CB 1.301 39.843 38.460 0.137 0.000 1.203 51 Y HN -0.333 nan 8.280 nan 0.000 0.453 52 I N 4.644 125.383 120.570 0.282 0.000 2.433 52 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 52 I C -0.875 175.367 176.117 0.209 0.000 1.001 52 I CA -0.932 60.492 61.300 0.207 0.000 1.119 52 I CB 1.639 39.734 38.000 0.158 0.000 1.289 52 I HN 0.438 nan 8.210 nan 0.000 0.438 53 L N 6.113 127.442 121.223 0.177 0.000 2.289 53 L HA 0.694 5.034 4.340 -0.000 0.000 0.285 53 L C 0.026 176.958 176.870 0.102 0.000 1.049 53 L CA 0.741 55.676 54.840 0.159 0.000 0.804 53 L CB 1.481 43.638 42.059 0.163 0.000 1.195 53 L HN 0.804 nan 8.230 nan 0.000 0.428 54 T N 3.055 117.644 114.554 0.059 0.000 2.647 54 T HA 0.822 5.172 4.350 -0.000 0.000 0.295 54 T C -1.382 173.253 174.700 -0.108 0.000 1.126 54 T CA -0.066 62.015 62.100 -0.032 0.000 1.040 54 T CB 1.129 69.954 68.868 -0.073 0.000 1.472 54 T HN 0.854 nan 8.240 nan 0.000 0.500 55 A N 0.484 123.167 122.820 -0.228 0.000 2.306 55 A HA 0.758 5.078 4.320 -0.000 0.000 0.314 55 A C 1.395 178.684 177.584 -0.492 0.000 1.164 55 A CA 0.192 52.018 52.037 -0.352 0.000 0.822 55 A CB 0.540 19.277 19.000 -0.438 0.000 1.130 55 A HN 1.187 nan 8.150 nan 0.000 0.496 56 A N 1.044 123.497 122.820 -0.611 0.000 1.933 56 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 56 A C 1.730 178.686 177.584 -1.048 0.000 1.175 56 A CA 2.163 53.713 52.037 -0.812 0.000 0.628 56 A CB -1.091 17.224 19.000 -1.141 0.000 0.814 56 A HN 1.347 nan 8.150 nan 0.000 0.444 57 H N -2.233 116.138 119.070 -1.164 0.000 2.545 57 H HA -0.026 4.530 4.556 -0.000 0.000 0.282 57 H C 1.506 176.549 175.328 -0.476 0.000 1.020 57 H CA 1.259 56.748 56.048 -0.932 0.000 1.243 57 H CB -0.992 28.212 29.762 -0.930 0.000 1.377 57 H HN 0.313 nan 8.280 nan 0.000 0.581 58 c N 0.296 118.483 118.600 -0.688 0.000 2.468 58 c HA 0.112 4.682 4.570 -0.000 0.000 0.277 58 c C 2.604 176.617 174.090 -0.129 0.000 1.400 58 c CA 0.196 56.316 56.329 -0.348 0.000 1.770 58 c CB -0.956 41.304 42.510 -0.417 0.000 1.905 58 c HN 0.635 nan 8.230 nan 0.000 0.519 59 L N -0.702 120.416 121.223 -0.175 0.000 2.265 59 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 59 L C 0.909 177.970 176.870 0.319 0.000 1.117 59 L CA 1.315 56.195 54.840 0.066 0.000 0.782 59 L CB -0.561 41.583 42.059 0.142 0.000 0.914 59 L HN 0.510 nan 8.230 nan 0.000 0.441 60 Y N 0.905 121.202 120.300 -0.005 0.000 2.903 60 Y HA 0.389 4.937 4.550 -0.003 0.000 0.387 60 Y C 1.238 177.128 175.900 -0.018 0.000 1.189 60 Y CA -1.258 56.855 58.100 0.023 0.000 1.856 60 Y CB -0.378 38.121 38.460 0.065 0.000 1.917 60 Y HN 0.084 nan 8.280 nan 0.000 0.448 61 A N 1.734 124.344 122.820 -0.351 0.000 2.613 61 A HA -0.144 4.176 4.320 -0.000 0.000 0.230 61 A C 1.511 179.100 177.584 0.008 0.000 1.051 61 A CA 0.196 52.060 52.037 -0.289 0.000 0.754 61 A CB 0.359 19.012 19.000 -0.579 0.000 0.979 61 A HN 0.883 nan 8.150 nan 0.000 0.510 62 K N 0.835 121.245 120.400 0.017 0.000 2.366 62 K HA 0.074 4.394 4.320 -0.000 0.000 0.198 62 K C 0.664 177.322 176.600 0.096 0.000 1.044 62 K CA 1.083 57.403 56.287 0.056 0.000 0.973 62 K CB 0.266 32.774 32.500 0.013 0.000 0.767 62 K HN 0.581 nan 8.250 nan 0.000 0.475 63 R N 0.250 120.827 120.500 0.129 0.000 2.560 63 R HA 0.257 4.597 4.340 -0.000 0.000 0.267 63 R C -1.828 174.580 176.300 0.180 0.000 1.150 63 R CA -0.710 55.437 56.100 0.078 0.000 0.997 63 R CB 1.036 31.337 30.300 0.001 0.000 1.250 63 R HN 0.188 nan 8.270 nan 0.000 0.433 64 F N 0.393 120.409 119.950 0.110 0.000 2.664 64 F HA 0.700 5.226 4.527 -0.001 0.000 0.317 64 F C -1.043 174.845 175.800 0.146 0.000 1.108 64 F CA -1.090 57.025 58.000 0.191 0.000 0.957 64 F CB 1.337 40.599 39.000 0.436 0.000 1.365 64 F HN 0.176 nan 8.300 nan 0.000 0.475 65 K N 0.394 120.965 120.400 0.284 0.000 2.346 65 K HA 0.827 5.147 4.320 -0.000 0.000 0.238 65 K C -1.780 174.971 176.600 0.252 0.000 1.039 65 K CA -1.316 55.062 56.287 0.152 0.000 0.861 65 K CB 2.737 35.293 32.500 0.092 0.000 1.278 65 K HN 0.487 nan 8.250 nan 0.000 0.460 66 V N 1.599 121.624 119.914 0.183 0.000 2.444 66 V HA 0.386 4.506 4.120 -0.000 0.000 0.294 66 V C -0.499 175.684 176.094 0.148 0.000 1.022 66 V CA -0.831 61.570 62.300 0.168 0.000 0.850 66 V CB 1.372 33.294 31.823 0.165 0.000 0.992 66 V HN 0.604 nan 8.190 nan 0.000 0.426 67 R N 3.834 124.391 120.500 0.096 0.000 2.407 67 R HA 0.819 5.159 4.340 -0.000 0.000 0.303 67 R C -0.917 175.436 176.300 0.088 0.000 0.981 67 R CA -0.343 55.808 56.100 0.084 0.000 0.905 67 R CB 1.864 32.176 30.300 0.019 0.000 1.099 67 R HN 0.679 nan 8.270 nan 0.000 0.459 68 V N 0.485 120.465 119.914 0.110 0.000 3.074 68 V HA 0.775 4.895 4.120 -0.000 0.000 0.314 68 V C 0.572 176.716 176.094 0.083 0.000 1.117 68 V CA -0.034 62.323 62.300 0.095 0.000 1.014 68 V CB 1.558 33.433 31.823 0.086 0.000 1.057 68 V HN 0.952 nan 8.190 nan 0.000 0.438 69 G N 1.108 109.946 108.800 0.064 0.000 2.153 69 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.252 69 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.252 69 G C -0.228 174.705 174.900 0.055 0.000 0.994 69 G CA 0.635 45.761 45.100 0.043 0.000 0.698 69 G HN 1.316 nan 8.290 nan 0.000 0.521 70 D N -0.985 119.475 120.400 0.100 0.000 2.217 70 D HA 0.650 5.290 4.640 -0.000 0.000 0.243 70 D C 1.317 177.804 176.300 0.312 0.000 1.054 70 D CA -0.855 53.233 54.000 0.147 0.000 0.838 70 D CB 0.616 41.461 40.800 0.076 0.000 1.162 70 D HN 0.176 nan 8.370 nan 0.000 0.472 71 R N 2.382 123.033 120.500 0.252 0.000 2.517 71 R HA 0.217 4.557 4.340 -0.000 0.000 0.265 71 R C 0.024 176.495 176.300 0.285 0.000 0.921 71 R CA -0.172 56.054 56.100 0.211 0.000 1.054 71 R CB 0.500 30.816 30.300 0.027 0.000 1.340 71 R HN 0.400 nan 8.270 nan 0.000 0.551 72 N N 0.821 119.674 118.700 0.255 0.000 2.581 72 N HA -0.001 4.739 4.740 -0.000 0.000 0.279 72 N C 0.562 176.134 175.510 0.103 0.000 1.124 72 N CA -0.001 53.164 53.050 0.191 0.000 0.833 72 N CB 1.272 39.816 38.487 0.094 0.000 1.338 72 N HN -0.058 nan 8.380 nan 0.000 0.533 73 T N 0.041 114.630 114.554 0.059 0.000 2.918 73 T HA -0.237 4.113 4.350 -0.000 0.000 0.271 73 T C 0.552 175.234 174.700 -0.029 0.000 1.104 73 T CA 1.152 63.203 62.100 -0.082 0.000 1.114 73 T CB -0.276 68.504 68.868 -0.148 0.000 0.855 73 T HN 0.728 nan 8.240 nan 0.000 0.518 74 E N 0.524 120.730 120.200 0.011 0.000 3.568 74 E HA 0.509 4.859 4.350 -0.000 0.000 0.213 74 E C -0.495 176.115 176.600 0.016 0.000 1.197 74 E CA -0.906 55.500 56.400 0.010 0.000 1.126 74 E CB 0.404 30.114 29.700 0.016 0.000 1.285 74 E HN 0.408 nan 8.360 nan 0.000 0.418 75 Q N 1.258 121.066 119.800 0.013 0.000 3.387 75 Q HA 0.014 4.353 4.340 -0.000 0.000 0.165 75 Q C -1.767 174.241 176.000 0.013 0.000 0.910 75 Q CA 0.067 55.879 55.803 0.014 0.000 1.352 75 Q CB 0.680 29.430 28.738 0.020 0.000 1.458 75 Q HN 0.428 nan 8.270 nan 0.000 0.652 76 E N 2.343 122.548 120.200 0.007 0.000 2.328 76 E HA -0.049 4.301 4.350 -0.000 0.000 0.265 76 E C 0.187 176.791 176.600 0.008 0.000 1.057 76 E CA 0.101 56.505 56.400 0.006 0.000 0.916 76 E CB 0.877 30.577 29.700 0.001 0.000 0.993 76 E HN 0.570 nan 8.360 nan 0.000 0.446 77 E N 2.697 122.904 120.200 0.011 0.000 2.502 77 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 77 E C 1.081 177.684 176.600 0.005 0.000 1.062 77 E CA 0.642 57.047 56.400 0.009 0.000 0.867 77 E CB 0.009 29.715 29.700 0.011 0.000 0.888 77 E HN 0.919 nan 8.360 nan 0.000 0.510 78 G N -0.277 108.526 108.800 0.005 0.000 2.253 78 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.251 78 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.251 78 G C 0.871 175.774 174.900 0.005 0.000 0.998 78 G CA 0.167 45.269 45.100 0.002 0.000 0.621 78 G HN 0.477 nan 8.290 nan 0.000 0.524 79 G N 0.073 108.879 108.800 0.009 0.000 3.088 79 G HA2 0.476 4.436 3.960 -0.000 0.000 0.217 79 G HA3 0.476 4.436 3.960 -0.000 0.000 0.217 79 G C 0.434 175.350 174.900 0.025 0.000 1.159 79 G CA 0.680 45.789 45.100 0.015 0.000 0.760 79 G HN 0.534 nan 8.290 nan 0.000 0.550 80 E N 0.235 120.448 120.200 0.022 0.000 2.422 80 E HA 0.535 4.885 4.350 -0.000 0.000 0.260 80 E C 0.129 176.747 176.600 0.028 0.000 1.108 80 E CA 0.642 57.059 56.400 0.028 0.000 0.943 80 E CB 1.097 30.806 29.700 0.015 0.000 0.961 80 E HN 0.271 nan 8.360 nan 0.000 0.443 81 A N 1.262 124.110 122.820 0.047 0.000 2.530 81 A HA 0.430 4.750 4.320 -0.000 0.000 0.297 81 A C -1.254 176.367 177.584 0.063 0.000 1.059 81 A CA -0.774 51.283 52.037 0.033 0.000 0.782 81 A CB 0.833 19.881 19.000 0.080 0.000 1.301 81 A HN 0.292 nan 8.150 nan 0.000 0.394 82 V N 3.756 123.644 119.914 -0.043 0.000 2.644 82 V HA 0.508 4.628 4.120 -0.000 0.000 0.295 82 V C -0.068 175.926 176.094 -0.167 0.000 1.053 82 V CA -0.272 62.018 62.300 -0.018 0.000 0.987 82 V CB 1.373 33.180 31.823 -0.027 0.000 1.006 82 V HN 0.873 nan 8.190 nan 0.000 0.472 83 H N 2.364 121.438 119.070 0.008 0.000 2.771 83 H HA 0.419 4.975 4.556 -0.000 0.000 0.361 83 H C -0.751 174.579 175.328 0.002 0.000 1.108 83 H CA -0.626 55.423 56.048 0.001 0.000 1.201 83 H CB 2.259 32.023 29.762 0.003 0.000 1.681 83 H HN 0.683 nan 8.280 nan 0.000 0.534 84 E N 1.728 121.972 120.200 0.073 0.000 2.319 84 E HA 0.252 4.602 4.350 -0.000 0.000 0.268 84 E C -0.301 176.308 176.600 0.015 0.000 1.050 84 E CA -0.807 55.603 56.400 0.016 0.000 0.878 84 E CB 2.127 31.817 29.700 -0.017 0.000 1.066 84 E HN 0.157 nan 8.360 nan 0.000 0.406 85 V N 2.441 122.315 119.914 -0.067 0.000 2.432 85 V HA 0.006 4.126 4.120 -0.000 0.000 0.275 85 V C 1.179 177.231 176.094 -0.070 0.000 1.043 85 V CA 0.178 62.432 62.300 -0.076 0.000 0.925 85 V CB 1.183 32.882 31.823 -0.207 0.000 0.985 85 V HN 0.831 nan 8.190 nan 0.000 0.466 86 E N 4.187 124.366 120.200 -0.036 0.000 2.162 86 E HA 0.105 4.455 4.350 -0.000 0.000 0.193 86 E C -0.102 176.479 176.600 -0.032 0.000 0.953 86 E CA 0.530 56.907 56.400 -0.039 0.000 0.849 86 E CB 0.804 30.477 29.700 -0.045 0.000 0.810 86 E HN 0.529 nan 8.360 nan 0.000 0.470 87 V N 1.719 121.626 119.914 -0.013 0.000 2.638 87 V HA 0.345 4.465 4.120 -0.000 0.000 0.306 87 V C -0.751 175.383 176.094 0.068 0.000 1.052 87 V CA -0.993 61.319 62.300 0.020 0.000 0.885 87 V CB 1.928 33.766 31.823 0.025 0.000 0.999 87 V HN -0.039 nan 8.190 nan 0.000 0.424 88 V N 5.778 125.744 119.914 0.087 0.000 2.334 88 V HA 0.492 4.612 4.120 -0.000 0.000 0.281 88 V C -0.208 175.975 176.094 0.149 0.000 1.016 88 V CA -0.262 62.126 62.300 0.147 0.000 0.832 88 V CB 1.456 33.383 31.823 0.174 0.000 0.999 88 V HN 0.708 nan 8.190 nan 0.000 0.439 89 I N 5.363 126.038 120.570 0.175 0.000 2.330 89 I HA 0.425 4.595 4.170 -0.000 0.000 0.286 89 I C 0.143 176.443 176.117 0.305 0.000 1.025 89 I CA -0.272 61.138 61.300 0.183 0.000 1.197 89 I CB 0.994 39.048 38.000 0.089 0.000 1.358 89 I HN 0.524 nan 8.210 nan 0.000 0.467 90 K N 5.112 125.680 120.400 0.279 0.000 2.123 90 K HA 0.293 4.613 4.320 -0.000 0.000 0.259 90 K C -0.228 176.581 176.600 0.349 0.000 0.960 90 K CA -0.683 55.765 56.287 0.268 0.000 0.872 90 K CB 1.086 33.697 32.500 0.186 0.000 1.079 90 K HN 0.458 nan 8.250 nan 0.000 0.440 91 H N 4.177 123.323 119.070 0.127 0.000 2.819 91 H HA -0.006 4.550 4.556 -0.001 0.000 0.303 91 H C 0.664 176.044 175.328 0.087 0.000 1.058 91 H CA 0.326 56.394 56.048 0.034 0.000 1.471 91 H CB 0.873 30.404 29.762 -0.385 0.000 1.480 91 H HN 0.775 nan 8.280 nan 0.000 0.517 92 N N 4.965 123.791 118.700 0.210 0.000 2.443 92 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 92 N C 0.830 176.418 175.510 0.131 0.000 1.037 92 N CA 0.774 53.925 53.050 0.168 0.000 0.896 92 N CB -0.065 38.478 38.487 0.093 0.000 0.959 92 N HN 0.550 nan 8.380 nan 0.000 0.442 93 R N -0.800 119.798 120.500 0.163 0.000 2.310 93 R HA 0.126 4.466 4.340 -0.000 0.000 0.202 93 R C -0.007 176.113 176.300 -0.301 0.000 0.933 93 R CA -0.466 55.437 56.100 -0.328 0.000 1.054 93 R CB -0.195 29.431 30.300 -1.122 0.000 0.985 93 R HN 0.147 nan 8.270 nan 0.000 0.489 94 F N 1.554 121.433 119.950 -0.119 0.000 2.563 94 F HA 0.037 4.567 4.527 0.004 0.000 0.363 94 F C 0.182 175.970 175.800 -0.019 0.000 1.123 94 F CA 0.560 58.537 58.000 -0.040 0.000 1.307 94 F CB 0.929 39.900 39.000 -0.048 0.000 1.115 94 F HN -0.286 nan 8.300 nan 0.000 0.592 95 T N 5.483 119.315 114.554 -1.204 0.000 2.991 95 T HA 0.203 4.553 4.350 -0.000 0.000 0.303 95 T C 0.397 174.498 174.700 -0.998 0.000 1.015 95 T CA -0.783 60.793 62.100 -0.872 0.000 1.007 95 T CB 1.288 69.948 68.868 -0.347 0.000 1.034 95 T HN 0.797 nan 8.240 nan 0.000 0.446 96 K N 2.745 122.753 120.400 -0.653 0.000 2.360 96 K HA 0.010 4.330 4.320 -0.000 0.000 0.201 96 K C 1.666 178.209 176.600 -0.096 0.000 1.046 96 K CA 1.452 57.616 56.287 -0.204 0.000 0.945 96 K CB 0.139 32.662 32.500 0.039 0.000 0.750 96 K HN 0.541 nan 8.250 nan 0.000 0.464 97 E N -0.755 119.343 120.200 -0.170 0.000 2.152 97 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 97 E C 1.407 177.879 176.600 -0.213 0.000 0.983 97 E CA 1.737 58.044 56.400 -0.154 0.000 0.818 97 E CB 0.129 29.763 29.700 -0.110 0.000 0.758 97 E HN 0.623 nan 8.360 nan 0.000 0.467 98 T N -4.877 109.559 114.554 -0.197 0.000 3.009 98 T HA 0.050 4.400 4.350 -0.000 0.000 0.267 98 T C 0.247 174.854 174.700 -0.155 0.000 0.942 98 T CA -0.348 61.619 62.100 -0.221 0.000 0.883 98 T CB 0.092 68.908 68.868 -0.087 0.000 1.192 98 T HN -0.044 nan 8.240 nan 0.000 0.524 99 Y N 1.206 121.302 120.300 -0.341 0.000 4.490 99 Y HA -0.119 4.429 4.550 -0.004 0.000 0.233 99 Y C 0.312 176.268 175.900 0.093 0.000 1.101 99 Y CA 0.105 58.135 58.100 -0.117 0.000 2.010 99 Y CB -2.329 35.959 38.460 -0.288 0.000 1.622 99 Y HN 0.494 nan 8.280 nan 0.000 0.675 100 D N -0.431 120.063 120.400 0.157 0.000 2.362 100 D HA 0.307 4.947 4.640 -0.000 0.000 0.242 100 D C 0.533 177.058 176.300 0.376 0.000 1.132 100 D CA 0.348 54.479 54.000 0.218 0.000 0.907 100 D CB 0.103 41.047 40.800 0.240 0.000 1.195 100 D HN 0.048 nan 8.370 nan 0.000 0.429 101 F N 0.239 120.231 119.950 0.071 0.000 3.074 101 F HA -0.228 4.299 4.527 0.000 0.000 0.287 101 F C 0.395 176.122 175.800 -0.121 0.000 0.932 101 F CA 0.399 58.303 58.000 -0.159 0.000 0.995 101 F CB -1.522 37.276 39.000 -0.338 0.000 0.966 101 F HN 0.335 nan 8.300 nan 0.000 0.721 102 D N 2.185 122.627 120.400 0.070 0.000 2.551 102 D HA 0.474 5.114 4.640 -0.000 0.000 0.223 102 D C 0.003 176.132 176.300 -0.284 0.000 1.144 102 D CA 0.321 54.281 54.000 -0.066 0.000 1.025 102 D CB 0.037 40.894 40.800 0.095 0.000 1.085 102 D HN 0.459 nan 8.370 nan 0.000 0.506 103 I N 0.694 121.014 120.570 -0.416 0.000 2.841 103 I HA 0.681 4.851 4.170 -0.000 0.000 0.298 103 I C -2.029 173.922 176.117 -0.277 0.000 1.304 103 I CA -0.572 60.486 61.300 -0.403 0.000 1.019 103 I CB 1.749 39.328 38.000 -0.700 0.000 1.282 103 I HN 0.254 nan 8.210 nan 0.000 0.432 104 A N 5.726 128.508 122.820 -0.062 0.000 2.594 104 A HA 0.792 5.112 4.320 -0.000 0.000 0.295 104 A C -2.051 175.685 177.584 0.253 0.000 1.071 104 A CA -0.506 51.621 52.037 0.150 0.000 0.685 104 A CB 1.919 20.942 19.000 0.038 0.000 1.285 104 A HN 0.451 nan 8.150 nan 0.000 0.405 105 V N 1.598 121.713 119.914 0.335 0.000 2.604 105 V HA 0.568 4.688 4.120 -0.000 0.000 0.305 105 V C -0.618 175.630 176.094 0.257 0.000 1.043 105 V CA -0.408 62.056 62.300 0.273 0.000 0.888 105 V CB 1.575 33.516 31.823 0.197 0.000 0.995 105 V HN 0.725 nan 8.190 nan 0.000 0.429 106 L N 4.287 125.671 121.223 0.268 0.000 2.333 106 L HA 0.668 5.008 4.340 -0.000 0.000 0.280 106 L C -0.185 176.798 176.870 0.190 0.000 1.004 106 L CA -0.686 54.291 54.840 0.227 0.000 0.820 106 L CB 1.806 44.000 42.059 0.225 0.000 1.247 106 L HN 0.597 nan 8.230 nan 0.000 0.416 107 R N 3.596 124.147 120.500 0.084 0.000 2.229 107 R HA 0.582 4.922 4.340 -0.000 0.000 0.328 107 R C -1.134 175.118 176.300 -0.081 0.000 1.009 107 R CA -0.263 55.739 56.100 -0.164 0.000 0.864 107 R CB 0.661 30.870 30.300 -0.151 0.000 1.085 107 R HN 0.575 nan 8.270 nan 0.000 0.453 108 L N 5.058 126.255 121.223 -0.044 0.000 2.395 108 L HA 0.274 4.614 4.340 -0.000 0.000 0.269 108 L C 1.253 178.209 176.870 0.143 0.000 1.133 108 L CA -0.442 54.442 54.840 0.073 0.000 0.812 108 L CB 1.190 43.291 42.059 0.071 0.000 1.125 108 L HN 0.757 nan 8.230 nan 0.000 0.452 109 K N 0.272 120.741 120.400 0.115 0.000 2.057 109 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 109 K C 0.593 177.324 176.600 0.219 0.000 1.050 109 K CA 1.305 57.654 56.287 0.104 0.000 0.935 109 K CB -0.052 32.478 32.500 0.051 0.000 0.715 109 K HN 0.795 nan 8.250 nan 0.000 0.439 110 T N 0.171 114.872 114.554 0.245 0.000 2.829 110 T HA 0.334 4.684 4.350 -0.000 0.000 0.280 110 T C -2.832 171.915 174.700 0.077 0.000 0.999 110 T CA -2.551 59.678 62.100 0.215 0.000 0.983 110 T CB 2.160 71.092 68.868 0.108 0.000 0.968 110 T HN -0.165 nan 8.240 nan 0.000 0.446 111 P HA 0.240 nan 4.420 nan 0.000 0.269 111 P C -0.238 176.805 177.300 -0.429 0.000 1.209 111 P CA -0.416 62.165 63.100 -0.866 0.000 0.776 111 P CB 0.708 31.776 31.700 -1.053 0.000 0.876 112 I N 1.675 121.894 120.570 -0.586 0.000 2.519 112 I HA 0.101 4.271 4.170 -0.000 0.000 0.287 112 I C 1.024 176.829 176.117 -0.519 0.000 1.047 112 I CA 0.218 61.231 61.300 -0.477 0.000 1.381 112 I CB 0.467 38.218 38.000 -0.416 0.000 1.417 112 I HN 0.214 nan 8.210 nan 0.000 0.540 113 T N 6.541 120.932 114.554 -0.271 0.000 2.743 113 T HA 0.389 4.739 4.350 -0.000 0.000 0.292 113 T C -0.209 174.420 174.700 -0.119 0.000 0.972 113 T CA -0.354 61.590 62.100 -0.260 0.000 0.967 113 T CB -0.023 68.787 68.868 -0.098 0.000 0.926 113 T HN 0.068 nan 8.240 nan 0.000 0.459 114 F N 4.487 124.421 119.950 -0.028 0.000 2.459 114 F HA 0.571 5.097 4.527 -0.000 0.000 0.346 114 F C 1.365 177.157 175.800 -0.013 0.000 1.128 114 F CA -0.853 57.136 58.000 -0.017 0.000 1.268 114 F CB 0.414 39.409 39.000 -0.008 0.000 1.161 114 F HN 0.562 nan 8.300 nan 0.000 0.583 115 R N 1.279 121.894 120.500 0.192 0.000 2.944 115 R HA 0.365 4.705 4.340 -0.000 0.000 0.270 115 R C 0.507 176.827 176.300 0.033 0.000 0.989 115 R CA -0.928 55.224 56.100 0.086 0.000 0.853 115 R CB 0.445 30.780 30.300 0.058 0.000 1.430 115 R HN 0.437 nan 8.270 nan 0.000 0.450 116 M N 1.174 120.778 119.600 0.005 0.000 2.270 116 M HA -0.203 4.277 4.480 -0.000 0.000 0.254 116 M C 0.415 176.675 176.300 -0.068 0.000 1.072 116 M CA 2.411 57.693 55.300 -0.030 0.000 1.077 116 M CB -0.744 31.840 32.600 -0.027 0.000 1.288 116 M HN 0.614 nan 8.290 nan 0.000 0.424 117 N N -0.471 118.195 118.700 -0.056 0.000 2.238 117 N HA 0.216 4.956 4.740 -0.000 0.000 0.222 117 N C -1.191 174.274 175.510 -0.075 0.000 1.133 117 N CA 0.126 53.118 53.050 -0.097 0.000 0.854 117 N CB 0.962 39.405 38.487 -0.073 0.000 1.041 117 N HN 0.204 nan 8.380 nan 0.000 0.510 118 V N 0.821 120.723 119.914 -0.019 0.000 2.445 118 V HA 0.748 4.868 4.120 -0.000 0.000 0.283 118 V C -0.463 175.680 176.094 0.082 0.000 1.014 118 V CA -0.849 61.486 62.300 0.059 0.000 0.852 118 V CB 1.283 33.188 31.823 0.137 0.000 1.021 118 V HN 0.143 nan 8.190 nan 0.000 0.435 119 A N 6.733 129.534 122.820 -0.032 0.000 2.594 119 A HA 1.018 5.337 4.320 -0.000 0.000 0.295 119 A C -3.251 174.265 177.584 -0.114 0.000 1.071 119 A CA -1.448 50.434 52.037 -0.258 0.000 0.685 119 A CB 2.547 21.441 19.000 -0.177 0.000 1.285 119 A HN 0.466 nan 8.150 nan 0.000 0.405 120 P HA 0.514 nan 4.420 nan 0.000 0.281 120 P C -0.229 177.082 177.300 0.017 0.000 1.249 120 P CA 0.040 63.100 63.100 -0.067 0.000 0.810 120 P CB 1.671 33.277 31.700 -0.155 0.000 1.008 121 A N 2.068 124.867 122.820 -0.035 0.000 2.264 121 A HA 0.453 4.773 4.320 -0.000 0.000 0.304 121 A C 0.050 177.501 177.584 -0.222 0.000 1.100 121 A CA -0.427 51.390 52.037 -0.367 0.000 0.839 121 A CB 0.053 18.705 19.000 -0.580 0.000 1.121 121 A HN 0.632 nan 8.150 nan 0.000 0.496 122 C N 0.760 119.874 119.300 -0.309 0.000 2.463 122 C HA 0.524 4.984 4.460 -0.000 0.000 0.380 122 C C 0.703 175.746 174.990 0.089 0.000 1.264 122 C CA -0.352 58.569 59.018 -0.162 0.000 2.161 122 C CB -0.660 26.813 27.740 -0.446 0.000 2.515 122 C HN 0.719 nan 8.230 nan 0.000 0.565 123 L N 1.748 123.063 121.223 0.154 0.000 2.416 123 L HA 0.468 4.808 4.340 -0.000 0.000 0.263 123 L C 0.295 177.333 176.870 0.280 0.000 1.065 123 L CA -0.282 54.679 54.840 0.200 0.000 0.798 123 L CB 0.708 42.847 42.059 0.133 0.000 1.267 123 L HN 0.679 nan 8.230 nan 0.000 0.467 124 E N 0.161 120.420 120.200 0.098 0.000 2.195 124 E HA 0.258 4.608 4.350 -0.000 0.000 0.271 124 E C 0.024 176.669 176.600 0.076 0.000 0.923 124 E CA -0.682 55.757 56.400 0.065 0.000 0.790 124 E CB 2.563 32.275 29.700 0.021 0.000 1.155 124 E HN 0.409 nan 8.360 nan 0.000 0.402 125 R N 2.022 122.546 120.500 0.039 0.000 2.103 125 R HA -0.225 4.115 4.340 -0.000 0.000 0.234 125 R C 0.901 177.184 176.300 -0.028 0.000 1.132 125 R CA 2.310 58.410 56.100 0.001 0.000 0.925 125 R CB -0.118 30.178 30.300 -0.007 0.000 0.842 125 R HN 0.549 nan 8.270 nan 0.000 0.430 126 D N -0.639 119.754 120.400 -0.011 0.000 2.116 126 D HA -0.218 4.422 4.640 -0.000 0.000 0.193 126 D C 1.399 177.681 176.300 -0.030 0.000 0.998 126 D CA 1.405 55.389 54.000 -0.028 0.000 0.836 126 D CB -0.499 40.296 40.800 -0.007 0.000 0.951 126 D HN 0.437 nan 8.370 nan 0.000 0.449 127 W N 1.552 122.740 121.300 -0.187 0.000 2.388 127 W HA -0.028 4.632 4.660 -0.000 0.000 0.294 127 W C 2.295 178.624 176.519 -0.318 0.000 1.212 127 W CA 1.990 59.182 57.345 -0.255 0.000 1.271 127 W CB -0.326 28.963 29.460 -0.284 0.000 1.126 127 W HN -0.035 nan 8.180 nan 0.000 0.535 128 A N 0.256 122.923 122.820 -0.255 0.000 1.902 128 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 128 A C 1.824 179.107 177.584 -0.501 0.000 1.181 128 A CA 1.971 53.727 52.037 -0.470 0.000 0.623 128 A CB -0.775 18.109 19.000 -0.194 0.000 0.818 128 A HN 0.469 nan 8.150 nan 0.000 0.443 129 E N 0.147 120.131 120.200 -0.359 0.000 2.072 129 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 129 E C 1.552 177.918 176.600 -0.390 0.000 0.982 129 E CA 1.122 57.309 56.400 -0.355 0.000 0.803 129 E CB -0.117 29.436 29.700 -0.246 0.000 0.755 129 E HN 0.674 nan 8.360 nan 0.000 0.453 130 S N 0.375 115.853 115.700 -0.370 0.000 2.767 130 S HA 0.099 4.569 4.470 -0.000 0.000 0.253 130 S C 0.941 175.281 174.600 -0.433 0.000 1.082 130 S CA -0.174 57.824 58.200 -0.337 0.000 1.148 130 S CB -0.526 62.531 63.200 -0.238 0.000 0.808 130 S HN 0.246 nan 8.310 nan 0.000 0.466 131 M N 0.020 119.210 119.600 -0.683 0.000 2.757 131 M HA -0.256 4.224 4.480 -0.000 0.000 0.145 131 M C 1.225 176.892 176.300 -1.056 0.000 0.694 131 M CA 1.723 56.331 55.300 -1.153 0.000 0.517 131 M CB -2.349 29.690 32.600 -0.936 0.000 1.912 131 M HN 0.785 nan 8.290 nan 0.000 0.355 132 T N -3.624 110.556 114.554 -0.622 0.000 3.040 132 T HA 0.166 4.516 4.350 -0.000 0.000 0.250 132 T C 0.807 175.355 174.700 -0.253 0.000 1.058 132 T CA -0.250 61.606 62.100 -0.407 0.000 0.988 132 T CB 0.294 68.976 68.868 -0.311 0.000 0.993 132 T HN 0.302 nan 8.240 nan 0.000 0.519 133 Q N 1.511 121.185 119.800 -0.211 0.000 2.584 133 Q HA 0.223 4.563 4.340 -0.000 0.000 0.218 133 Q C 1.282 177.342 176.000 0.099 0.000 1.079 133 Q CA 0.056 55.851 55.803 -0.013 0.000 1.008 133 Q CB 0.918 29.698 28.738 0.070 0.000 1.267 133 Q HN 0.328 nan 8.270 nan 0.000 0.586 134 K N -0.224 120.234 120.400 0.097 0.000 2.116 134 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 134 K C 0.424 177.100 176.600 0.127 0.000 1.052 134 K CA 1.193 57.541 56.287 0.101 0.000 0.952 134 K CB 0.360 32.886 32.500 0.043 0.000 0.729 134 K HN 0.766 nan 8.250 nan 0.000 0.446 135 T N -2.792 111.813 114.554 0.084 0.000 2.883 135 T HA 0.680 5.030 4.350 -0.000 0.000 0.296 135 T C -0.137 174.468 174.700 -0.157 0.000 1.117 135 T CA -0.884 61.178 62.100 -0.063 0.000 1.006 135 T CB 2.043 70.880 68.868 -0.052 0.000 1.191 135 T HN 0.107 nan 8.240 nan 0.000 0.508 136 G N 0.011 108.588 108.800 -0.372 0.000 2.630 136 G HA2 0.737 4.697 3.960 -0.000 0.000 0.296 136 G HA3 0.737 4.697 3.960 -0.000 0.000 0.296 136 G C -1.352 173.308 174.900 -0.400 0.000 1.285 136 G CA -1.133 43.682 45.100 -0.476 0.000 0.958 136 G HN 0.906 nan 8.290 nan 0.000 0.479 137 I N 0.671 121.008 120.570 -0.388 0.000 2.418 137 I HA 0.411 4.581 4.170 -0.000 0.000 0.287 137 I C -0.539 175.467 176.117 -0.185 0.000 1.008 137 I CA -0.972 60.226 61.300 -0.169 0.000 1.104 137 I CB 1.910 39.947 38.000 0.061 0.000 1.264 137 I HN 0.262 nan 8.210 nan 0.000 0.438 138 V N 6.329 126.194 119.914 -0.083 0.000 2.667 138 V HA 0.818 4.938 4.120 -0.000 0.000 0.308 138 V C -0.316 175.813 176.094 0.058 0.000 1.048 138 V CA 0.029 62.358 62.300 0.049 0.000 0.928 138 V CB 2.149 34.090 31.823 0.195 0.000 1.004 138 V HN 0.899 nan 8.190 nan 0.000 0.444 139 S N 3.664 119.410 115.700 0.077 0.000 2.607 139 S HA 1.030 5.500 4.470 -0.000 0.000 0.273 139 S C -0.424 174.173 174.600 -0.004 0.000 1.148 139 S CA -0.132 58.072 58.200 0.007 0.000 0.833 139 S CB 1.672 64.858 63.200 -0.022 0.000 1.130 139 S HN 2.124 nan 8.310 nan 0.000 0.470 140 G N -0.303 108.439 108.800 -0.096 0.000 2.313 140 G HA2 0.438 4.398 3.960 -0.000 0.000 0.296 140 G HA3 0.438 4.398 3.960 -0.000 0.000 0.296 140 G C -1.292 173.502 174.900 -0.178 0.000 1.356 140 G CA -0.827 44.226 45.100 -0.079 0.000 0.833 140 G HN 0.577 nan 8.290 nan 0.000 0.552 141 F N 1.703 121.649 119.950 -0.007 0.000 2.645 141 F HA 0.400 4.927 4.527 -0.001 0.000 0.300 141 F C 1.807 177.610 175.800 0.004 0.000 1.115 141 F CA 0.303 58.300 58.000 -0.005 0.000 1.355 141 F CB 0.616 39.611 39.000 -0.008 0.000 1.026 141 F HN 0.641 nan 8.300 nan 0.000 0.536 142 G N 0.324 109.202 108.800 0.130 0.000 2.611 142 G HA2 0.212 4.172 3.960 -0.000 0.000 0.273 142 G HA3 0.212 4.172 3.960 -0.000 0.000 0.273 142 G C 0.100 175.042 174.900 0.070 0.000 1.305 142 G CA -0.777 44.380 45.100 0.096 0.000 1.010 142 G HN 0.158 nan 8.290 nan 0.000 0.509 143 R N -0.989 119.548 120.500 0.062 0.000 2.640 143 R HA 0.105 4.445 4.340 -0.000 0.000 0.270 143 R C 1.596 177.894 176.300 -0.004 0.000 1.024 143 R CA 0.751 56.882 56.100 0.051 0.000 1.085 143 R CB 0.282 30.621 30.300 0.065 0.000 0.963 143 R HN 0.668 nan 8.270 nan 0.000 0.426 144 T N -1.701 112.832 114.554 -0.035 0.000 3.081 144 T HA 0.052 4.402 4.350 -0.000 0.000 0.255 144 T C 0.209 174.583 174.700 -0.544 0.000 1.113 144 T CA 0.450 62.412 62.100 -0.231 0.000 1.082 144 T CB -0.015 68.725 68.868 -0.213 0.000 0.939 144 T HN 0.672 nan 8.240 nan 0.000 0.506 148 K N 1.380 121.833 120.400 0.088 0.000 2.410 148 K HA 0.271 4.591 4.320 -0.000 0.000 0.200 148 K C 0.493 177.137 176.600 0.072 0.000 1.023 148 K CA 0.479 56.805 56.287 0.066 0.000 1.149 148 K CB 1.057 33.583 32.500 0.043 0.000 0.859 148 K HN 0.189 nan 8.250 nan 0.000 0.514 149 G N 1.493 110.360 108.800 0.112 0.000 2.525 149 G HA2 0.213 4.173 3.960 -0.000 0.000 0.287 149 G HA3 0.213 4.173 3.960 -0.000 0.000 0.287 149 G C 0.102 175.060 174.900 0.097 0.000 1.350 149 G CA -0.523 44.648 45.100 0.118 0.000 1.039 149 G HN 0.157 nan 8.290 nan 0.000 0.513 150 R N -0.851 119.706 120.500 0.095 0.000 2.700 150 R HA 0.453 4.793 4.340 -0.000 0.000 0.253 150 R C -0.475 175.878 176.300 0.087 0.000 1.091 150 R CA -0.775 55.374 56.100 0.081 0.000 1.104 150 R CB 0.450 30.791 30.300 0.068 0.000 1.202 150 R HN 0.405 nan 8.270 nan 0.000 0.532 151 Q N 0.818 120.668 119.800 0.085 0.000 2.361 151 Q HA 0.043 4.383 4.340 -0.000 0.000 0.276 151 Q C -0.444 175.620 176.000 0.106 0.000 1.022 151 Q CA 0.452 56.314 55.803 0.098 0.000 0.898 151 Q CB 0.866 29.661 28.738 0.096 0.000 1.246 151 Q HN 0.597 nan 8.270 nan 0.000 0.410 152 S N 0.651 116.430 115.700 0.131 0.000 2.565 152 S HA 0.193 4.663 4.470 -0.000 0.000 0.274 152 S C 0.760 175.495 174.600 0.225 0.000 1.309 152 S CA -0.061 58.222 58.200 0.139 0.000 1.043 152 S CB 0.711 63.969 63.200 0.097 0.000 0.939 152 S HN 0.788 nan 8.310 nan 0.000 0.504 153 T N 2.057 116.720 114.554 0.182 0.000 3.065 153 T HA 0.298 4.648 4.350 -0.000 0.000 0.252 153 T C 0.516 175.404 174.700 0.312 0.000 1.099 153 T CA -0.055 62.167 62.100 0.202 0.000 1.063 153 T CB 0.012 68.945 68.868 0.107 0.000 0.948 153 T HN 0.382 nan 8.240 nan 0.000 0.506 154 R N 1.286 121.918 120.500 0.220 0.000 2.445 154 R HA 0.494 4.834 4.340 -0.000 0.000 0.308 154 R C -0.845 175.341 176.300 -0.190 0.000 0.961 154 R CA -1.182 54.974 56.100 0.093 0.000 0.862 154 R CB 1.625 31.935 30.300 0.017 0.000 1.144 154 R HN 0.225 nan 8.270 nan 0.000 0.447 155 L N 3.237 124.139 121.223 -0.533 0.000 2.462 155 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 155 L C -0.266 176.332 176.870 -0.454 0.000 1.166 155 L CA 0.916 55.152 54.840 -1.007 0.000 0.880 155 L CB 0.123 41.624 42.059 -0.930 0.000 1.142 155 L HN 0.429 nan 8.230 nan 0.000 0.473 156 K N 5.951 126.127 120.400 -0.374 0.000 2.340 156 K HA 0.736 5.056 4.320 -0.000 0.000 0.244 156 K C -0.874 175.633 176.600 -0.156 0.000 0.973 156 K CA -0.837 55.328 56.287 -0.203 0.000 0.828 156 K CB 2.145 34.562 32.500 -0.137 0.000 1.226 156 K HN 0.721 nan 8.250 nan 0.000 0.437 157 M N 0.426 119.964 119.600 -0.104 0.000 2.572 157 M HA 0.686 5.166 4.480 -0.000 0.000 0.299 157 M C -1.603 174.675 176.300 -0.036 0.000 1.205 157 M CA -1.160 54.103 55.300 -0.062 0.000 0.876 157 M CB 1.919 34.482 32.600 -0.062 0.000 1.728 157 M HN 0.458 nan 8.290 nan 0.000 0.458 158 L N 0.783 121.996 121.223 -0.016 0.000 2.493 158 L HA 0.545 4.885 4.340 -0.000 0.000 0.265 158 L C -1.362 175.498 176.870 -0.016 0.000 0.954 158 L CA -0.080 54.754 54.840 -0.010 0.000 0.844 158 L CB 2.517 44.577 42.059 0.002 0.000 1.302 158 L HN 0.966 nan 8.230 nan 0.000 0.405 159 E N 3.133 123.324 120.200 -0.015 0.000 2.259 159 E HA 0.539 4.889 4.350 -0.000 0.000 0.281 159 E C -1.111 175.465 176.600 -0.040 0.000 1.037 159 E CA -0.450 55.931 56.400 -0.032 0.000 0.854 159 E CB 0.963 30.655 29.700 -0.013 0.000 1.051 159 E HN 0.551 nan 8.360 nan 0.000 0.409 160 V N 2.524 122.385 119.914 -0.089 0.000 2.483 160 V HA 0.530 4.650 4.120 -0.000 0.000 0.297 160 V C -2.662 173.353 176.094 -0.132 0.000 1.027 160 V CA -2.837 59.420 62.300 -0.072 0.000 0.855 160 V CB 1.282 33.080 31.823 -0.042 0.000 0.995 160 V HN 0.558 nan 8.190 nan 0.000 0.424 161 P HA 0.248 nan 4.420 nan 0.000 0.268 161 P C -0.977 176.278 177.300 -0.075 0.000 1.205 161 P CA 0.195 63.263 63.100 -0.052 0.000 0.771 161 P CB 0.149 31.853 31.700 0.007 0.000 0.858 162 Y N 1.021 121.308 120.300 -0.022 0.000 2.425 162 Y HA 0.164 4.714 4.550 -0.001 0.000 0.331 162 Y C 0.764 176.607 175.900 -0.096 0.000 1.157 162 Y CA 0.365 58.437 58.100 -0.046 0.000 1.372 162 Y CB 0.344 38.739 38.460 -0.109 0.000 1.253 162 Y HN 0.066 nan 8.280 nan 0.000 0.536 163 V N 3.669 123.604 119.914 0.035 0.000 2.472 163 V HA 0.093 4.213 4.120 -0.000 0.000 0.290 163 V C -0.245 175.789 176.094 -0.100 0.000 1.037 163 V CA -1.236 60.959 62.300 -0.174 0.000 0.908 163 V CB 1.587 33.074 31.823 -0.561 0.000 0.985 163 V HN 0.753 nan 8.190 nan 0.000 0.454 164 D N 3.263 123.601 120.400 -0.103 0.000 2.493 164 D HA -0.034 4.606 4.640 -0.000 0.000 0.240 164 D C 1.292 177.558 176.300 -0.056 0.000 1.142 164 D CA 0.306 54.266 54.000 -0.065 0.000 0.872 164 D CB 0.633 41.406 40.800 -0.045 0.000 1.173 164 D HN 0.499 nan 8.370 nan 0.000 0.467 165 R N 3.267 123.746 120.500 -0.036 0.000 2.127 165 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 165 R C 1.802 178.105 176.300 0.005 0.000 1.134 165 R CA 1.745 57.839 56.100 -0.010 0.000 0.975 165 R CB -0.181 30.111 30.300 -0.013 0.000 0.865 165 R HN 0.729 nan 8.270 nan 0.000 0.447 166 N N -0.835 117.864 118.700 -0.000 0.000 2.106 166 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 166 N C 1.373 176.904 175.510 0.035 0.000 1.029 166 N CA 1.383 54.442 53.050 0.015 0.000 0.848 166 N CB 0.054 38.545 38.487 0.008 0.000 1.007 166 N HN 0.083 nan 8.380 nan 0.000 0.423 167 S N 0.242 115.960 115.700 0.031 0.000 2.370 167 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 167 S C 2.228 176.906 174.600 0.130 0.000 1.033 167 S CA 0.937 59.185 58.200 0.079 0.000 1.011 167 S CB -0.648 62.591 63.200 0.066 0.000 0.852 167 S HN 0.561 nan 8.310 nan 0.000 0.457 168 c N 2.315 120.949 118.600 0.057 0.000 2.388 168 c HA -0.147 4.423 4.570 -0.000 0.000 0.277 168 c C 2.546 176.714 174.090 0.131 0.000 1.210 168 c CA 1.266 57.651 56.329 0.094 0.000 1.743 168 c CB -1.156 41.369 42.510 0.025 0.000 2.047 168 c HN 0.567 nan 8.230 nan 0.000 0.458 169 K N 0.171 120.627 120.400 0.093 0.000 2.057 169 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 169 K C 1.894 178.547 176.600 0.088 0.000 1.049 169 K CA 1.438 57.781 56.287 0.093 0.000 0.931 169 K CB -0.365 32.176 32.500 0.069 0.000 0.714 169 K HN 0.546 nan 8.250 nan 0.000 0.440 170 L N 1.156 122.427 121.223 0.080 0.000 2.275 170 L HA -0.136 4.203 4.340 -0.000 0.000 0.215 170 L C 2.400 179.312 176.870 0.071 0.000 1.119 170 L CA 1.139 56.019 54.840 0.066 0.000 0.790 170 L CB -0.407 41.687 42.059 0.059 0.000 0.919 170 L HN 0.288 nan 8.230 nan 0.000 0.443 171 S N -2.774 112.992 115.700 0.109 0.000 2.503 171 S HA 0.014 4.484 4.470 -0.000 0.000 0.217 171 S C 1.032 175.676 174.600 0.075 0.000 0.999 171 S CA -0.295 57.958 58.200 0.088 0.000 0.914 171 S CB 0.163 63.443 63.200 0.133 0.000 0.782 171 S HN 0.197 nan 8.310 nan 0.000 0.520 172 S N 1.017 116.784 115.700 0.110 0.000 2.513 172 S HA 0.443 4.913 4.470 -0.000 0.000 0.276 172 S C 0.783 175.427 174.600 0.073 0.000 1.254 172 S CA -0.630 57.656 58.200 0.143 0.000 1.053 172 S CB 0.971 64.311 63.200 0.233 0.000 0.958 172 S HN 0.379 nan 8.310 nan 0.000 0.491 173 S N 3.816 119.512 115.700 -0.007 0.000 2.527 173 S HA 0.220 4.690 4.470 -0.000 0.000 0.222 173 S C -0.236 174.131 174.600 -0.389 0.000 0.985 173 S CA 0.367 58.422 58.200 -0.242 0.000 0.921 173 S CB -0.161 62.789 63.200 -0.417 0.000 0.772 173 S HN 0.653 nan 8.310 nan 0.000 0.529 174 F N 0.368 120.380 119.950 0.103 0.000 2.556 174 F HA 0.508 5.033 4.527 -0.003 0.000 0.327 174 F C 0.141 176.012 175.800 0.119 0.000 1.059 174 F CA -1.832 56.198 58.000 0.049 0.000 0.953 174 F CB 0.652 39.599 39.000 -0.087 0.000 1.227 174 F HN -0.095 nan 8.300 nan 0.000 0.478 175 I N 3.538 124.275 120.570 0.279 0.000 2.648 175 I HA 0.109 4.279 4.170 -0.000 0.000 0.284 175 I C -0.772 175.506 176.117 0.268 0.000 1.153 175 I CA -0.056 61.367 61.300 0.204 0.000 1.426 175 I CB 0.201 38.278 38.000 0.129 0.000 1.381 175 I HN 0.221 nan 8.210 nan 0.000 0.571 176 I N 7.649 128.353 120.570 0.223 0.000 2.337 176 I HA 0.155 4.325 4.170 -0.000 0.000 0.285 176 I C 0.779 176.983 176.117 0.144 0.000 1.041 176 I CA -0.291 61.143 61.300 0.222 0.000 1.199 176 I CB 0.396 38.497 38.000 0.169 0.000 1.370 176 I HN 0.595 nan 8.210 nan 0.000 0.470 177 T N 2.444 117.081 114.554 0.138 0.000 2.732 177 T HA 0.171 4.521 4.350 -0.000 0.000 0.287 177 T C 0.894 175.616 174.700 0.037 0.000 0.993 177 T CA -0.264 61.879 62.100 0.072 0.000 0.966 177 T CB 1.034 69.931 68.868 0.048 0.000 1.047 177 T HN 0.562 nan 8.240 nan 0.000 0.527 178 Q N 0.086 119.877 119.800 -0.015 0.000 2.488 178 Q HA 0.027 4.367 4.340 -0.000 0.000 0.211 178 Q C 1.072 177.024 176.000 -0.079 0.000 0.967 178 Q CA 0.410 56.187 55.803 -0.044 0.000 0.926 178 Q CB -0.059 28.638 28.738 -0.069 0.000 0.992 178 Q HN 0.542 nan 8.270 nan 0.000 0.506 179 N N -0.161 118.483 118.700 -0.092 0.000 2.270 179 N HA 0.138 4.878 4.740 -0.000 0.000 0.198 179 N C -0.119 175.451 175.510 0.101 0.000 1.117 179 N CA 0.430 53.441 53.050 -0.065 0.000 0.845 179 N CB 0.524 38.913 38.487 -0.163 0.000 0.980 179 N HN 0.243 nan 8.380 nan 0.000 0.486 180 M N 0.074 119.738 119.600 0.107 0.000 2.690 180 M HA 0.540 5.020 4.480 -0.000 0.000 0.302 180 M C -1.124 175.284 176.300 0.179 0.000 1.234 180 M CA -1.116 54.255 55.300 0.117 0.000 0.853 180 M CB 2.512 35.182 32.600 0.117 0.000 1.748 180 M HN -0.069 nan 8.290 nan 0.000 0.469 181 F N -1.332 118.633 119.950 0.025 0.000 2.654 181 F HA 0.785 5.312 4.527 0.001 0.000 0.308 181 F C -1.752 174.057 175.800 0.014 0.000 1.108 181 F CA -1.315 56.685 58.000 0.000 0.000 0.957 181 F CB 0.746 39.737 39.000 -0.015 0.000 1.309 181 F HN 0.574 nan 8.300 nan 0.000 0.446 182 c N 2.492 121.198 118.600 0.176 0.000 2.370 182 c HA 0.983 5.553 4.570 -0.000 0.000 0.354 182 c C 0.193 174.361 174.090 0.129 0.000 1.218 182 c CA 0.283 56.635 56.329 0.039 0.000 2.154 182 c CB 0.418 42.874 42.510 -0.091 0.000 2.391 182 c HN 1.118 nan 8.230 nan 0.000 0.540 183 A N 1.966 124.839 122.820 0.088 0.000 2.574 183 A HA 0.930 5.250 4.320 -0.000 0.000 0.297 183 A C -0.162 177.514 177.584 0.153 0.000 1.062 183 A CA 0.407 52.473 52.037 0.049 0.000 0.686 183 A CB 1.069 19.988 19.000 -0.134 0.000 1.285 183 A HN 2.200 nan 8.150 nan 0.000 0.403 184 G N -0.035 108.832 108.800 0.111 0.000 2.250 184 G HA2 0.325 4.285 3.960 -0.000 0.000 0.196 184 G HA3 0.325 4.285 3.960 -0.000 0.000 0.196 184 G C 1.132 176.177 174.900 0.242 0.000 1.308 184 G CA 0.801 46.014 45.100 0.189 0.000 1.207 184 G HN 2.270 nan 8.290 nan 0.000 0.505 185 T N -0.531 114.011 114.554 -0.020 0.000 2.812 185 T HA -0.283 4.067 4.350 -0.000 0.000 0.261 185 T C 1.253 175.951 174.700 -0.003 0.000 1.031 185 T CA 2.469 64.556 62.100 -0.021 0.000 1.158 185 T CB -0.461 68.402 68.868 -0.008 0.000 0.836 185 T HN 0.772 nan 8.240 nan 0.000 0.488 186 K N 1.722 122.131 120.400 0.015 0.000 2.511 186 K HA -0.033 4.287 4.320 -0.000 0.000 0.280 186 K C 0.358 176.969 176.600 0.017 0.000 1.008 186 K CA -0.029 56.270 56.287 0.020 0.000 1.050 186 K CB 0.311 32.829 32.500 0.030 0.000 0.889 186 K HN 0.247 nan 8.250 nan 0.000 0.484 187 Q N 3.787 123.598 119.800 0.017 0.000 3.141 187 Q HA 0.028 4.368 4.340 -0.000 0.000 0.304 187 Q C -0.877 175.129 176.000 0.010 0.000 1.305 187 Q CA 0.713 56.526 55.803 0.017 0.000 0.929 187 Q CB -0.134 28.621 28.738 0.028 0.000 1.701 187 Q HN 0.509 nan 8.270 nan 0.000 0.483 188 E N 0.748 120.957 120.200 0.015 0.000 2.272 188 E HA 0.486 4.836 4.350 -0.000 0.000 0.269 188 E C -1.239 175.378 176.600 0.029 0.000 0.877 188 E CA -0.508 55.899 56.400 0.012 0.000 0.755 188 E CB 1.811 31.521 29.700 0.016 0.000 1.192 188 E HN 0.071 nan 8.360 nan 0.000 0.422 189 D N 0.454 120.869 120.400 0.025 0.000 2.926 189 D HA 0.343 4.983 4.640 -0.000 0.000 0.282 189 D C -1.582 174.741 176.300 0.038 0.000 1.201 189 D CA -0.343 53.687 54.000 0.050 0.000 0.735 189 D CB 1.043 41.865 40.800 0.036 0.000 1.257 189 D HN 0.453 nan 8.370 nan 0.000 0.428 190 A N 0.062 122.915 122.820 0.055 0.000 2.259 190 A HA 0.748 5.068 4.320 -0.000 0.000 0.278 190 A C 0.096 177.681 177.584 0.002 0.000 1.107 190 A CA 0.027 52.083 52.037 0.031 0.000 0.828 190 A CB 0.628 19.644 19.000 0.026 0.000 1.111 190 A HN 0.782 nan 8.150 nan 0.000 0.498 191 c N -1.805 116.800 118.600 0.009 0.000 3.314 191 c HA 0.552 5.122 4.570 -0.000 0.000 0.344 191 c C -0.593 173.524 174.090 0.045 0.000 1.461 191 c CA -0.511 55.831 56.329 0.021 0.000 1.249 191 c CB 1.066 43.589 42.510 0.022 0.000 1.632 191 c HN 1.085 nan 8.230 nan 0.000 0.452 192 Q N 0.785 120.622 119.800 0.063 0.000 2.308 192 Q HA 0.400 4.740 4.340 -0.000 0.000 0.313 192 Q C 0.983 177.038 176.000 0.092 0.000 1.075 192 Q CA 2.466 58.322 55.803 0.088 0.000 0.995 192 Q CB 0.036 28.826 28.738 0.087 0.000 1.107 192 Q HN 1.855 nan 8.270 nan 0.000 0.380 193 G N 3.809 112.673 108.800 0.105 0.000 2.259 193 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 193 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 193 G C 0.517 175.460 174.900 0.072 0.000 1.001 193 G CA 0.192 45.350 45.100 0.097 0.000 0.627 193 G HN 0.657 nan 8.290 nan 0.000 0.501 194 D N 1.223 121.662 120.400 0.065 0.000 2.348 194 D HA 0.186 4.826 4.640 -0.000 0.000 0.211 194 D C 1.313 177.631 176.300 0.031 0.000 0.998 194 D CA 0.740 54.770 54.000 0.050 0.000 0.873 194 D CB 0.104 40.929 40.800 0.043 0.000 0.925 194 D HN 0.373 nan 8.370 nan 0.000 0.524 195 S N -0.309 115.417 115.700 0.042 0.000 2.573 195 S HA 0.259 4.729 4.470 -0.000 0.000 0.297 195 S C 1.584 176.129 174.600 -0.092 0.000 1.280 195 S CA 0.794 59.010 58.200 0.027 0.000 1.061 195 S CB 0.847 64.134 63.200 0.146 0.000 0.812 195 S HN 0.476 nan 8.310 nan 0.000 0.500 196 G N 2.147 110.889 108.800 -0.097 0.000 2.225 196 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.254 196 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.254 196 G C 0.452 175.342 174.900 -0.016 0.000 0.988 196 G CA -0.005 45.026 45.100 -0.115 0.000 0.625 196 G HN 1.143 nan 8.290 nan 0.000 0.527 197 G N 0.439 109.254 108.800 0.025 0.000 2.651 197 G HA2 0.554 4.514 3.960 -0.000 0.000 0.260 197 G HA3 0.554 4.514 3.960 -0.000 0.000 0.260 197 G C -2.169 172.824 174.900 0.154 0.000 1.216 197 G CA -0.402 44.749 45.100 0.085 0.000 0.913 197 G HN 0.289 nan 8.290 nan 0.000 0.535 198 P HA 0.144 nan 4.420 nan 0.000 0.276 198 P C -0.681 176.774 177.300 0.259 0.000 1.230 198 P CA 0.009 63.246 63.100 0.228 0.000 0.776 198 P CB 0.817 32.687 31.700 0.283 0.000 0.888 199 H N 3.358 122.530 119.070 0.170 0.000 2.860 199 H HA 0.441 4.997 4.556 0.000 0.000 0.312 199 H C -1.295 174.094 175.328 0.103 0.000 0.995 199 H CA -0.726 55.395 56.048 0.122 0.000 1.311 199 H CB 0.915 30.736 29.762 0.099 0.000 1.478 199 H HN 0.187 nan 8.280 nan 0.000 0.508 200 V N 2.705 122.579 119.914 -0.067 0.000 2.864 200 V HA 0.669 4.789 4.120 -0.000 0.000 0.314 200 V C -0.214 175.875 176.094 -0.008 0.000 1.073 200 V CA -0.747 61.563 62.300 0.017 0.000 0.956 200 V CB 1.849 33.641 31.823 -0.051 0.000 1.023 200 V HN 0.685 nan 8.190 nan 0.000 0.435 201 T N 3.470 118.077 114.554 0.088 0.000 2.792 201 T HA 0.511 4.861 4.350 -0.000 0.000 0.280 201 T C -0.245 174.476 174.700 0.036 0.000 0.990 201 T CA -0.443 61.701 62.100 0.073 0.000 0.960 201 T CB 1.310 70.265 68.868 0.146 0.000 0.939 201 T HN 0.935 nan 8.240 nan 0.000 0.439 202 R N 2.610 123.030 120.500 -0.134 0.000 2.390 202 R HA 0.522 4.862 4.340 -0.000 0.000 0.291 202 R C -1.492 174.809 176.300 0.001 0.000 1.070 202 R CA -0.394 55.461 56.100 -0.408 0.000 1.014 202 R CB 0.425 30.324 30.300 -0.667 0.000 1.007 202 R HN 0.583 nan 8.270 nan 0.000 0.466 203 F N 4.350 124.262 119.950 -0.065 0.000 2.831 203 F HA 0.242 4.769 4.527 0.000 0.000 0.346 203 F C -0.733 175.130 175.800 0.106 0.000 1.224 203 F CA -0.628 57.423 58.000 0.086 0.000 1.048 203 F CB 0.984 40.137 39.000 0.256 0.000 1.339 203 F HN 0.734 nan 8.300 nan 0.000 0.514 204 K N 5.042 125.188 120.400 -0.424 0.000 3.257 204 K HA -0.264 4.056 4.320 -0.000 0.000 0.270 204 K C -0.263 176.291 176.600 -0.076 0.000 0.984 204 K CA 1.278 57.406 56.287 -0.266 0.000 0.739 204 K CB -1.163 31.181 32.500 -0.260 0.000 1.351 204 K HN 0.927 nan 8.250 nan 0.000 0.463 205 D N -2.289 118.063 120.400 -0.081 0.000 3.079 205 D HA -0.140 4.500 4.640 -0.000 0.000 0.214 205 D C -0.591 175.738 176.300 0.048 0.000 1.145 205 D CA 2.113 56.114 54.000 0.001 0.000 0.958 205 D CB -0.566 40.254 40.800 0.035 0.000 1.117 205 D HN 0.460 nan 8.370 nan 0.000 0.416 206 T N -0.093 114.450 114.554 -0.018 0.000 2.824 206 T HA 0.498 4.848 4.350 -0.000 0.000 0.282 206 T C -0.635 173.924 174.700 -0.234 0.000 0.993 206 T CA -0.530 61.542 62.100 -0.047 0.000 0.967 206 T CB 0.975 69.805 68.868 -0.063 0.000 0.960 206 T HN -0.074 nan 8.240 nan 0.000 0.441 207 Y N 2.084 122.179 120.300 -0.341 0.000 2.326 207 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 207 Y C -0.308 175.190 175.900 -0.670 0.000 1.023 207 Y CA -1.155 56.694 58.100 -0.417 0.000 1.143 207 Y CB 0.648 38.739 38.460 -0.616 0.000 1.183 207 Y HN 0.529 nan 8.280 nan 0.000 0.485 208 F N 1.435 121.348 119.950 -0.062 0.000 2.495 208 F HA 0.501 5.027 4.527 -0.000 0.000 0.327 208 F C -0.306 175.465 175.800 -0.047 0.000 1.103 208 F CA -1.362 56.618 58.000 -0.033 0.000 0.949 208 F CB 1.268 40.318 39.000 0.084 0.000 1.142 208 F HN 0.057 nan 8.300 nan 0.000 0.457 209 V N 2.252 122.240 119.914 0.123 0.000 2.529 209 V HA 0.114 4.234 4.120 -0.000 0.000 0.292 209 V C 0.630 176.848 176.094 0.206 0.000 1.028 209 V CA 0.695 63.066 62.300 0.117 0.000 1.074 209 V CB 0.488 32.377 31.823 0.110 0.000 0.958 209 V HN 1.045 nan 8.190 nan 0.000 0.481 210 T N 0.346 115.061 114.554 0.269 0.000 2.986 210 T HA 0.484 4.834 4.350 -0.000 0.000 0.264 210 T C 0.543 175.447 174.700 0.341 0.000 0.964 210 T CA 0.383 62.648 62.100 0.275 0.000 0.895 210 T CB 0.801 69.850 68.868 0.302 0.000 1.163 210 T HN 1.026 nan 8.240 nan 0.000 0.517 211 G N 0.587 109.628 108.800 0.401 0.000 2.608 211 G HA2 0.653 4.613 3.960 -0.000 0.000 0.291 211 G HA3 0.653 4.613 3.960 -0.000 0.000 0.291 211 G C -2.168 172.929 174.900 0.327 0.000 1.425 211 G CA -0.954 44.367 45.100 0.369 0.000 0.787 211 G HN 0.301 nan 8.290 nan 0.000 0.484 212 I N 0.656 121.384 120.570 0.264 0.000 2.466 212 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 212 I C 0.046 176.257 176.117 0.157 0.000 1.026 212 I CA -1.089 60.326 61.300 0.191 0.000 1.078 212 I CB 2.278 40.331 38.000 0.089 0.000 1.249 212 I HN 0.188 nan 8.210 nan 0.000 0.429 213 V N 5.095 125.089 119.914 0.133 0.000 2.509 213 V HA -0.033 4.087 4.120 -0.000 0.000 0.297 213 V C 0.855 176.896 176.094 -0.087 0.000 1.014 213 V CA 0.771 63.007 62.300 -0.106 0.000 1.127 213 V CB 0.855 32.661 31.823 -0.027 0.000 0.925 213 V HN 0.976 nan 8.190 nan 0.000 0.480 214 S N 4.913 120.499 115.700 -0.190 0.000 2.942 214 S HA 0.368 4.838 4.470 -0.000 0.000 0.220 214 S C 0.046 174.846 174.600 0.332 0.000 0.945 214 S CA 0.137 58.426 58.200 0.148 0.000 0.851 214 S CB 0.471 63.777 63.200 0.176 0.000 0.820 214 S HN 0.888 nan 8.310 nan 0.000 0.624 215 W N -0.311 120.933 121.300 -0.093 0.000 2.871 215 W HA 0.630 5.295 4.660 0.008 0.000 0.416 215 W C -0.559 175.872 176.519 -0.147 0.000 1.108 215 W CA -0.440 56.838 57.345 -0.112 0.000 1.179 215 W CB 0.307 29.659 29.460 -0.180 0.000 1.479 215 W HN 0.604 nan 8.180 nan 0.000 0.598 216 G N 0.211 109.136 108.800 0.209 0.000 2.387 216 G HA2 0.391 4.351 3.960 -0.000 0.000 0.294 216 G HA3 0.391 4.351 3.960 -0.000 0.000 0.294 216 G C -1.800 173.254 174.900 0.258 0.000 1.509 216 G CA -0.905 44.212 45.100 0.029 0.000 0.806 216 G HN 0.476 nan 8.290 nan 0.000 0.546 220 c N -0.308 118.312 118.600 0.032 0.000 2.516 220 c HA 0.724 5.294 4.570 -0.000 0.000 0.338 220 c C 1.069 175.169 174.090 0.016 0.000 1.132 220 c CA 0.636 56.978 56.329 0.022 0.000 1.310 220 c CB 0.293 42.820 42.510 0.029 0.000 1.898 220 c HN 2.525 nan 8.230 nan 0.000 0.452 221 A N 2.556 125.379 122.820 0.004 0.000 2.945 221 A HA -0.231 4.089 4.320 -0.000 0.000 0.263 221 A C 1.343 178.919 177.584 -0.014 0.000 1.293 221 A CA 1.844 53.881 52.037 0.000 0.000 0.944 221 A CB -1.551 17.455 19.000 0.011 0.000 1.093 221 A HN 0.936 nan 8.150 nan 0.000 0.786 222 R N -1.082 119.406 120.500 -0.021 0.000 0.604 222 R HA 0.259 4.599 4.340 -0.000 0.000 0.044 222 R C 2.037 178.294 176.300 -0.072 0.000 0.427 222 R CA 0.673 56.755 56.100 -0.031 0.000 2.173 222 R CB -0.725 29.562 30.300 -0.022 0.000 0.474 222 R HN 1.406 nan 8.270 nan 0.000 0.809 223 G N 1.184 109.866 108.800 -0.197 0.000 2.340 223 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.302 223 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.302 223 G C -0.119 174.560 174.900 -0.369 0.000 1.027 223 G CA 1.327 46.282 45.100 -0.242 0.000 0.695 223 G HN 0.177 nan 8.290 nan 0.000 0.541 224 K N -0.911 119.246 120.400 -0.405 0.000 2.259 224 K HA 0.668 4.988 4.320 -0.000 0.000 0.249 224 K C -0.790 175.518 176.600 -0.487 0.000 0.942 224 K CA -0.786 55.289 56.287 -0.355 0.000 0.816 224 K CB 1.677 34.097 32.500 -0.133 0.000 1.155 224 K HN 0.134 nan 8.250 nan 0.000 0.428 225 Y N -1.144 119.137 120.300 -0.031 0.000 2.659 225 Y HA 0.520 5.069 4.550 -0.001 0.000 0.333 225 Y C 1.015 176.849 175.900 -0.109 0.000 1.064 225 Y CA -1.031 57.046 58.100 -0.037 0.000 1.141 225 Y CB 1.311 39.760 38.460 -0.017 0.000 1.316 225 Y HN 0.672 nan 8.280 nan 0.000 0.509 226 G N 1.418 110.296 108.800 0.130 0.000 2.372 226 G HA2 0.510 4.470 3.960 -0.000 0.000 0.283 226 G HA3 0.510 4.470 3.960 -0.000 0.000 0.283 226 G C -0.961 173.781 174.900 -0.263 0.000 1.177 226 G CA -0.385 44.658 45.100 -0.096 0.000 0.842 226 G HN 0.309 nan 8.290 nan 0.000 0.503 227 I N 2.057 122.195 120.570 -0.721 0.000 2.336 227 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 227 I C -0.803 174.785 176.117 -0.881 0.000 0.991 227 I CA -1.273 59.513 61.300 -0.857 0.000 1.227 227 I CB 0.663 37.639 38.000 -1.707 0.000 1.366 227 I HN 0.331 nan 8.210 nan 0.000 0.466 228 Y N 2.886 122.739 120.300 -0.746 0.000 2.485 228 Y HA 0.390 4.941 4.550 0.001 0.000 0.345 228 Y C 0.866 176.480 175.900 -0.477 0.000 0.998 228 Y CA -0.971 56.710 58.100 -0.698 0.000 1.059 228 Y CB 1.475 39.223 38.460 -1.187 0.000 1.234 228 Y HN 0.404 nan 8.280 nan 0.000 0.461 229 T N 2.608 117.148 114.554 -0.024 0.000 2.870 229 T HA 0.067 4.417 4.350 -0.000 0.000 0.300 229 T C 0.061 174.913 174.700 0.253 0.000 0.989 229 T CA -0.511 61.656 62.100 0.112 0.000 1.139 229 T CB 0.094 69.013 68.868 0.085 0.000 0.920 229 T HN 0.385 nan 8.240 nan 0.000 0.537 230 K N 4.108 124.716 120.400 0.346 0.000 2.228 230 K HA 0.168 4.488 4.320 -0.000 0.000 0.284 230 K C 1.124 177.923 176.600 0.332 0.000 1.088 230 K CA -0.328 56.201 56.287 0.403 0.000 0.941 230 K CB -0.117 32.535 32.500 0.255 0.000 1.158 230 K HN 0.381 nan 8.250 nan 0.000 0.438 231 V N 2.836 122.948 119.914 0.330 0.000 2.380 231 V HA -0.310 3.810 4.120 -0.000 0.000 0.251 231 V C 2.291 178.526 176.094 0.235 0.000 1.063 231 V CA 2.450 64.943 62.300 0.322 0.000 1.055 231 V CB -0.870 31.109 31.823 0.260 0.000 0.657 231 V HN 0.957 nan 8.190 nan 0.000 0.455 232 T N -1.156 113.462 114.554 0.107 0.000 2.946 232 T HA -0.130 4.220 4.350 -0.000 0.000 0.271 232 T C 1.647 176.322 174.700 -0.041 0.000 1.104 232 T CA 1.353 63.467 62.100 0.024 0.000 1.114 232 T CB -0.395 68.439 68.868 -0.056 0.000 0.867 232 T HN 0.517 nan 8.240 nan 0.000 0.513 233 A N -0.072 122.663 122.820 -0.141 0.000 2.169 233 A HA 0.465 4.785 4.320 -0.000 0.000 0.212 233 A C 1.222 178.424 177.584 -0.637 0.000 1.153 233 A CA 0.060 51.830 52.037 -0.446 0.000 0.756 233 A CB -0.448 18.134 19.000 -0.696 0.000 0.813 233 A HN 0.564 nan 8.150 nan 0.000 0.471 234 F N -1.371 118.640 119.950 0.101 0.000 2.724 234 F HA 0.328 4.854 4.527 -0.001 0.000 0.310 234 F C 1.294 177.268 175.800 0.290 0.000 1.107 234 F CA -0.474 57.651 58.000 0.207 0.000 1.218 234 F CB -0.132 38.958 39.000 0.151 0.000 1.042 234 F HN 0.021 nan 8.300 nan 0.000 0.540 235 L N 0.251 121.650 121.223 0.294 0.000 2.013 235 L HA -0.264 4.075 4.340 -0.000 0.000 0.212 235 L C 2.844 179.843 176.870 0.216 0.000 1.073 235 L CA 1.544 56.523 54.840 0.232 0.000 0.753 235 L CB -0.434 41.710 42.059 0.141 0.000 0.890 235 L HN 0.080 nan 8.230 nan 0.000 0.432 236 K N -0.531 119.987 120.400 0.196 0.000 2.097 236 K HA -0.254 4.066 4.320 -0.000 0.000 0.206 236 K C 2.068 178.789 176.600 0.201 0.000 1.049 236 K CA 1.765 58.146 56.287 0.157 0.000 0.933 236 K CB -0.350 32.230 32.500 0.134 0.000 0.717 236 K HN 0.364 nan 8.250 nan 0.000 0.442 237 W N 1.549 122.935 121.300 0.144 0.000 2.358 237 W HA -0.137 4.524 4.660 0.001 0.000 0.303 237 W C 1.744 178.328 176.519 0.109 0.000 1.208 237 W CA 1.424 58.866 57.345 0.161 0.000 1.274 237 W CB -0.233 29.423 29.460 0.327 0.000 1.138 237 W HN -0.040 nan 8.180 nan 0.000 0.515 238 I N 0.551 121.336 120.570 0.359 0.000 2.179 238 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 238 I C 2.109 178.155 176.117 -0.119 0.000 1.088 238 I CA 1.793 63.165 61.300 0.120 0.000 1.357 238 I CB -0.702 37.459 38.000 0.267 0.000 1.051 238 I HN -0.066 nan 8.210 nan 0.000 0.409 239 D N 0.744 121.118 120.400 -0.043 0.000 2.149 239 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 239 D C 2.332 178.529 176.300 -0.171 0.000 0.990 239 D CA 1.235 55.179 54.000 -0.093 0.000 0.839 239 D CB -0.174 40.611 40.800 -0.025 0.000 0.948 239 D HN 0.318 nan 8.370 nan 0.000 0.460 240 R N 0.662 121.045 120.500 -0.195 0.000 2.075 240 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 240 R C 2.569 178.669 176.300 -0.334 0.000 1.126 240 R CA 1.423 57.383 56.100 -0.233 0.000 0.963 240 R CB -0.189 29.974 30.300 -0.228 0.000 0.858 240 R HN 0.165 nan 8.270 nan 0.000 0.435 241 S N 0.163 115.552 115.700 -0.519 0.000 2.423 241 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 241 S C 1.949 176.294 174.600 -0.425 0.000 1.014 241 S CA 1.078 58.966 58.200 -0.521 0.000 0.965 241 S CB -0.120 62.623 63.200 -0.761 0.000 0.785 241 S HN 0.215 nan 8.310 nan 0.000 0.495 242 M N 0.294 119.564 119.600 -0.550 0.000 2.334 242 M HA 0.195 4.675 4.480 -0.000 0.000 0.266 242 M C 2.262 178.355 176.300 -0.345 0.000 1.082 242 M CA 0.880 55.657 55.300 -0.873 0.000 1.141 242 M CB -0.140 31.961 32.600 -0.831 0.000 1.380 242 M HN 0.157 nan 8.290 nan 0.000 0.440 243 K N 0.872 121.143 120.400 -0.214 0.000 2.147 243 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 243 K C 0.769 177.334 176.600 -0.058 0.000 1.049 243 K CA 1.215 57.442 56.287 -0.099 0.000 0.936 243 K CB -0.038 32.407 32.500 -0.091 0.000 0.722 243 K HN 0.504 nan 8.250 nan 0.000 0.446 244 T N 0.000 114.509 114.554 -0.076 0.000 3.816 244 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 244 T CA 0.000 62.079 62.100 -0.036 0.000 1.349 244 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658