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 2boh_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 KWIDRSMKTR 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 0.000 176.071 176.117 -0.077 0.000 1.063 16 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 16 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 17 V N 5.382 125.255 119.914 -0.068 0.000 2.383 17 V HA 0.805 4.927 4.120 0.004 0.000 0.275 17 V C 0.981 177.031 176.094 -0.074 0.000 1.036 17 V CA 0.923 63.158 62.300 -0.108 0.000 0.889 17 V CB 0.630 32.417 31.823 -0.061 0.000 0.985 17 V HN 1.190 nan 8.190 nan 0.000 0.459 18 G N 4.112 112.855 108.800 -0.095 0.000 2.512 18 G HA2 0.309 4.272 3.960 0.004 0.000 0.240 18 G HA3 0.309 4.272 3.960 0.004 0.000 0.240 18 G C 0.599 175.473 174.900 -0.044 0.000 1.246 18 G CA -0.289 44.783 45.100 -0.047 0.000 0.919 18 G HN 2.326 nan 8.290 nan 0.000 0.577 19 G N -1.936 106.848 108.800 -0.025 0.000 2.641 19 G HA2 0.273 4.236 3.960 0.004 0.000 0.254 19 G HA3 0.273 4.236 3.960 0.004 0.000 0.254 19 G C -0.176 174.704 174.900 -0.033 0.000 1.315 19 G CA 1.178 46.262 45.100 -0.027 0.000 0.907 19 G HN 1.617 nan 8.290 nan 0.000 0.572 20 Q N 0.119 119.895 119.800 -0.040 0.000 2.528 20 Q HA 0.488 4.831 4.340 0.004 0.000 0.289 20 Q C 0.249 176.210 176.000 -0.066 0.000 1.091 20 Q CA -0.389 55.388 55.803 -0.043 0.000 0.797 20 Q CB 1.684 30.402 28.738 -0.034 0.000 1.466 20 Q HN 0.959 nan 8.270 nan 0.000 0.436 21 E N -0.541 119.618 120.200 -0.068 0.000 2.331 21 E HA 0.297 4.650 4.350 0.004 0.000 0.272 21 E C -0.724 175.814 176.600 -0.102 0.000 1.036 21 E CA -0.497 55.847 56.400 -0.094 0.000 0.864 21 E CB 0.798 30.453 29.700 -0.075 0.000 1.035 21 E HN 0.384 nan 8.360 nan 0.000 0.408 22 c N 4.480 122.995 118.600 -0.142 0.000 2.651 22 c HA 0.157 4.730 4.570 0.004 0.000 0.410 22 c C 0.561 174.576 174.090 -0.124 0.000 1.372 22 c CA -0.543 55.696 56.329 -0.150 0.000 1.707 22 c CB -0.830 41.556 42.510 -0.206 0.000 2.501 22 c HN 0.610 nan 8.230 nan 0.000 0.598 23 K N 1.815 122.150 120.400 -0.107 0.000 2.102 23 K HA 0.162 4.485 4.320 0.004 0.000 0.244 23 K C 0.049 176.588 176.600 -0.102 0.000 1.021 23 K CA -0.462 55.774 56.287 -0.086 0.000 0.913 23 K CB 0.321 32.782 32.500 -0.065 0.000 1.062 23 K HN 0.611 nan 8.250 nan 0.000 0.485 24 D N 0.280 120.633 120.400 -0.079 0.000 2.570 24 D HA 0.044 4.687 4.640 0.004 0.000 0.243 24 D C 0.947 177.182 176.300 -0.107 0.000 1.171 24 D CA 1.884 55.836 54.000 -0.081 0.000 0.879 24 D CB -0.150 40.617 40.800 -0.055 0.000 1.143 24 D HN 0.666 nan 8.370 nan 0.000 0.511 25 G N 3.472 112.185 108.800 -0.145 0.000 2.162 25 G HA2 -0.337 3.626 3.960 0.004 0.000 0.260 25 G HA3 -0.337 3.626 3.960 0.004 0.000 0.260 25 G C 0.988 175.723 174.900 -0.275 0.000 0.976 25 G CA 0.538 45.525 45.100 -0.189 0.000 0.655 25 G HN 0.596 nan 8.290 nan 0.000 0.533 26 E N -1.079 118.953 120.200 -0.280 0.000 2.170 26 E HA 0.084 4.437 4.350 0.004 0.000 0.191 26 E C 0.883 177.142 176.600 -0.569 0.000 0.981 26 E CA 1.151 57.351 56.400 -0.334 0.000 0.830 26 E CB 0.139 29.712 29.700 -0.213 0.000 0.775 26 E HN 0.535 nan 8.360 nan 0.000 0.470 27 c N 2.026 120.259 118.600 -0.612 0.000 3.163 27 c HA 0.230 4.803 4.570 0.004 0.000 0.228 27 c C -1.435 172.080 174.090 -0.960 0.000 1.593 27 c CA -1.138 54.673 56.329 -0.862 0.000 1.489 27 c CB -0.002 42.250 42.510 -0.430 0.000 2.294 27 c HN 0.300 nan 8.230 nan 0.000 0.508 28 P HA -0.102 nan 4.420 nan 0.000 0.222 28 P C 0.773 177.804 177.300 -0.447 0.000 1.147 28 P CA 1.369 64.069 63.100 -0.666 0.000 0.790 28 P CB 0.003 31.375 31.700 -0.548 0.000 0.780 29 W N -0.391 120.860 121.300 -0.082 0.000 3.256 29 W HA 0.414 5.077 4.660 0.004 0.000 0.269 29 W C 0.596 177.112 176.519 -0.005 0.000 1.310 29 W CA -0.785 56.530 57.345 -0.049 0.000 1.673 29 W CB -1.561 27.864 29.460 -0.059 0.000 1.115 29 W HN -0.111 nan 8.180 nan 0.000 0.686 30 Q N 2.554 122.355 119.800 0.001 0.000 2.313 30 Q HA 0.483 4.826 4.340 0.004 0.000 0.266 30 Q C -0.413 175.651 176.000 0.107 0.000 0.989 30 Q CA 0.254 56.107 55.803 0.083 0.000 0.890 30 Q CB 1.008 29.742 28.738 -0.006 0.000 1.200 30 Q HN 0.249 nan 8.270 nan 0.000 0.396 31 A N 3.883 126.780 122.820 0.128 0.000 2.380 31 A HA 0.778 5.101 4.320 0.004 0.000 0.315 31 A C -1.845 175.790 177.584 0.085 0.000 1.101 31 A CA -0.747 51.353 52.037 0.105 0.000 0.771 31 A CB 1.386 20.446 19.000 0.100 0.000 1.287 31 A HN 0.692 nan 8.150 nan 0.000 0.436 32 L N 1.811 123.058 121.223 0.040 0.000 2.406 32 L HA 0.569 4.912 4.340 0.004 0.000 0.272 32 L C -1.264 175.533 176.870 -0.121 0.000 0.980 32 L CA -0.262 54.551 54.840 -0.045 0.000 0.831 32 L CB 1.405 43.407 42.059 -0.094 0.000 1.253 32 L HN 0.625 nan 8.230 nan 0.000 0.406 33 L N 6.445 127.483 121.223 -0.308 0.000 2.319 33 L HA 0.470 4.812 4.340 0.004 0.000 0.280 33 L C -0.006 176.601 176.870 -0.437 0.000 1.099 33 L CA -0.420 54.167 54.840 -0.422 0.000 0.828 33 L CB 0.703 42.182 42.059 -0.968 0.000 1.150 33 L HN 0.634 nan 8.230 nan 0.000 0.442 34 I N 0.246 120.843 120.570 0.046 0.000 2.530 34 I HA 0.507 4.680 4.170 0.004 0.000 0.297 34 I C -0.293 176.123 176.117 0.499 0.000 1.011 34 I CA -0.964 60.469 61.300 0.222 0.000 1.107 34 I CB 1.834 39.895 38.000 0.101 0.000 1.285 34 I HN 0.541 nan 8.210 nan 0.000 0.436 35 N N 3.192 122.171 118.700 0.464 0.000 2.366 35 N HA 0.133 4.875 4.740 0.004 0.000 0.277 35 N C 0.402 176.007 175.510 0.158 0.000 1.275 35 N CA -0.357 52.857 53.050 0.273 0.000 0.964 35 N CB 0.259 38.786 38.487 0.067 0.000 1.167 35 N HN 0.655 nan 8.380 nan 0.000 0.568 36 E N -0.548 119.707 120.200 0.091 0.000 2.219 36 E HA -0.178 4.175 4.350 0.004 0.000 0.198 36 E C 0.283 176.910 176.600 0.045 0.000 0.998 36 E CA 1.441 57.875 56.400 0.056 0.000 0.818 36 E CB -0.253 29.465 29.700 0.029 0.000 0.741 36 E HN 0.701 nan 8.360 nan 0.000 0.477 37 E N 0.303 120.531 120.200 0.046 0.000 2.370 37 E HA 0.116 4.469 4.350 0.004 0.000 0.194 37 E C -0.339 176.285 176.600 0.040 0.000 1.057 37 E CA -0.239 56.182 56.400 0.035 0.000 1.011 37 E CB -0.429 29.287 29.700 0.027 0.000 1.132 37 E HN 0.282 nan 8.360 nan 0.000 0.450 38 N N 1.677 120.409 118.700 0.054 0.000 2.741 38 N HA -0.184 4.558 4.740 0.004 0.000 0.250 38 N C -1.063 174.472 175.510 0.041 0.000 1.115 38 N CA 0.281 53.357 53.050 0.043 0.000 0.724 38 N CB -0.245 38.251 38.487 0.015 0.000 1.090 38 N HN 0.312 nan 8.380 nan 0.000 0.558 39 E N -0.023 120.226 120.200 0.081 0.000 2.191 39 E HA 0.408 4.760 4.350 0.004 0.000 0.278 39 E C 0.533 177.215 176.600 0.138 0.000 0.972 39 E CA -0.509 55.940 56.400 0.082 0.000 0.804 39 E CB 1.365 31.120 29.700 0.091 0.000 1.110 39 E HN 0.291 nan 8.360 nan 0.000 0.394 40 G N 1.744 110.567 108.800 0.038 0.000 2.380 40 G HA2 0.272 4.235 3.960 0.004 0.000 0.262 40 G HA3 0.272 4.235 3.960 0.004 0.000 0.262 40 G C -0.042 174.914 174.900 0.092 0.000 1.243 40 G CA -0.330 44.757 45.100 -0.023 0.000 0.865 40 G HN 0.618 nan 8.290 nan 0.000 0.513 41 F N -0.649 119.293 119.950 -0.014 0.000 2.789 41 F HA 0.553 5.083 4.527 0.005 0.000 0.320 41 F C 0.394 176.184 175.800 -0.016 0.000 1.079 41 F CA -1.336 56.659 58.000 -0.008 0.000 1.205 41 F CB 0.114 39.102 39.000 -0.020 0.000 1.046 41 F HN 0.473 nan 8.300 nan 0.000 0.586 42 c N 0.517 118.764 118.600 -0.588 0.000 3.288 42 c HA 0.821 5.394 4.570 0.004 0.000 0.318 42 c C 0.633 174.540 174.090 -0.304 0.000 1.356 42 c CA -0.512 55.585 56.329 -0.386 0.000 1.359 42 c CB 1.233 43.456 42.510 -0.477 0.000 1.688 42 c HN 0.678 nan 8.230 nan 0.000 0.467 43 G N -0.231 108.483 108.800 -0.142 0.000 2.601 43 G HA2 0.831 4.793 3.960 0.004 0.000 0.317 43 G HA3 0.831 4.793 3.960 0.004 0.000 0.317 43 G C -0.453 174.418 174.900 -0.048 0.000 1.246 43 G CA 0.084 45.157 45.100 -0.045 0.000 1.012 43 G HN 1.363 nan 8.290 nan 0.000 0.494 44 G N -2.053 106.765 108.800 0.029 0.000 2.623 44 G HA2 0.550 4.513 3.960 0.004 0.000 0.290 44 G HA3 0.550 4.513 3.960 0.004 0.000 0.290 44 G C -1.354 173.618 174.900 0.121 0.000 1.437 44 G CA -0.389 44.745 45.100 0.058 0.000 0.798 44 G HN 0.673 nan 8.290 nan 0.000 0.488 45 T N 1.062 115.701 114.554 0.143 0.000 2.812 45 T HA 0.471 4.824 4.350 0.004 0.000 0.282 45 T C 0.240 175.050 174.700 0.184 0.000 0.990 45 T CA -0.234 61.976 62.100 0.184 0.000 0.960 45 T CB 1.290 70.257 68.868 0.164 0.000 0.948 45 T HN 0.427 nan 8.240 nan 0.000 0.438 46 I N 3.926 124.623 120.570 0.212 0.000 2.517 46 I HA 0.096 4.269 4.170 0.004 0.000 0.285 46 I C 1.021 177.247 176.117 0.182 0.000 1.106 46 I CA 0.056 61.474 61.300 0.196 0.000 1.402 46 I CB 0.643 38.761 38.000 0.196 0.000 1.399 46 I HN 0.603 nan 8.210 nan 0.000 0.535 47 L N 5.201 126.544 121.223 0.199 0.000 2.470 47 L HA 0.164 4.507 4.340 0.004 0.000 0.219 47 L C 0.720 177.717 176.870 0.211 0.000 1.071 47 L CA 0.256 55.205 54.840 0.182 0.000 0.850 47 L CB -0.028 42.150 42.059 0.197 0.000 1.040 47 L HN 0.817 nan 8.230 nan 0.000 0.475 48 S N -2.111 113.762 115.700 0.289 0.000 2.669 48 S HA 0.055 4.528 4.470 0.004 0.000 0.266 48 S C 0.348 175.163 174.600 0.359 0.000 1.149 48 S CA -0.342 58.081 58.200 0.372 0.000 0.842 48 S CB 0.974 64.388 63.200 0.357 0.000 1.160 48 S HN 0.242 nan 8.310 nan 0.000 0.487 49 E N 0.107 120.432 120.200 0.208 0.000 2.204 49 E HA -0.081 4.272 4.350 0.004 0.000 0.195 49 E C 0.531 176.865 176.600 -0.443 0.000 0.990 49 E CA 1.320 57.540 56.400 -0.299 0.000 0.821 49 E CB -0.460 28.862 29.700 -0.631 0.000 0.750 49 E HN 0.557 nan 8.360 nan 0.000 0.477 50 F N -0.778 119.112 119.950 -0.099 0.000 2.724 50 F HA 0.293 4.822 4.527 0.004 0.000 0.306 50 F C -0.082 175.422 175.800 -0.493 0.000 1.100 50 F CA -0.292 57.508 58.000 -0.333 0.000 1.255 50 F CB 0.618 39.323 39.000 -0.492 0.000 1.072 50 F HN -0.141 nan 8.300 nan 0.000 0.589 51 Y N 0.716 121.135 120.300 0.198 0.000 2.409 51 Y HA 0.573 5.125 4.550 0.004 0.000 0.343 51 Y C -0.178 175.801 175.900 0.131 0.000 0.973 51 Y CA -1.546 56.645 58.100 0.152 0.000 1.064 51 Y CB 1.445 39.987 38.460 0.137 0.000 1.207 51 Y HN -0.335 nan 8.280 nan 0.000 0.452 52 I N 4.467 125.210 120.570 0.288 0.000 2.465 52 I HA 0.281 4.454 4.170 0.004 0.000 0.291 52 I C -0.916 175.331 176.117 0.218 0.000 1.014 52 I CA -0.914 60.515 61.300 0.215 0.000 1.093 52 I CB 1.703 39.803 38.000 0.168 0.000 1.267 52 I HN 0.441 nan 8.210 nan 0.000 0.431 53 L N 5.904 127.239 121.223 0.186 0.000 2.289 53 L HA 0.707 5.049 4.340 0.004 0.000 0.285 53 L C 0.031 176.972 176.870 0.119 0.000 1.049 53 L CA 0.730 55.672 54.840 0.171 0.000 0.804 53 L CB 1.546 43.707 42.059 0.171 0.000 1.195 53 L HN 0.805 nan 8.230 nan 0.000 0.428 54 T N 2.927 117.531 114.554 0.084 0.000 2.645 54 T HA 0.821 5.173 4.350 0.004 0.000 0.300 54 T C -1.391 173.274 174.700 -0.058 0.000 1.210 54 T CA -0.046 62.056 62.100 0.004 0.000 1.034 54 T CB 1.083 69.929 68.868 -0.037 0.000 1.537 54 T HN 0.861 nan 8.240 nan 0.000 0.492 55 A N 0.368 123.092 122.820 -0.160 0.000 2.303 55 A HA 0.773 5.096 4.320 0.004 0.000 0.317 55 A C 1.373 178.727 177.584 -0.383 0.000 1.149 55 A CA 0.202 52.082 52.037 -0.261 0.000 0.822 55 A CB 0.582 19.400 19.000 -0.302 0.000 1.131 55 A HN 1.171 nan 8.150 nan 0.000 0.493 56 A N 0.927 123.437 122.820 -0.516 0.000 1.930 56 A HA -0.137 4.186 4.320 0.004 0.000 0.217 56 A C 1.818 178.932 177.584 -0.783 0.000 1.175 56 A CA 1.774 53.408 52.037 -0.671 0.000 0.627 56 A CB -1.047 17.293 19.000 -1.100 0.000 0.815 56 A HN 1.104 nan 8.150 nan 0.000 0.443 57 H N -1.552 116.911 119.070 -1.011 0.000 2.489 57 H HA -0.104 4.454 4.556 0.004 0.000 0.293 57 H C 1.853 177.016 175.328 -0.274 0.000 1.066 57 H CA 1.479 57.063 56.048 -0.773 0.000 1.305 57 H CB -0.775 28.500 29.762 -0.812 0.000 1.386 57 H HN 0.409 nan 8.280 nan 0.000 0.551 58 c N 1.224 119.433 118.600 -0.652 0.000 2.432 58 c HA 0.012 4.585 4.570 0.004 0.000 0.280 58 c C 2.996 177.073 174.090 -0.022 0.000 1.353 58 c CA 0.219 56.361 56.329 -0.312 0.000 1.766 58 c CB -0.988 41.303 42.510 -0.364 0.000 1.924 58 c HN 0.524 nan 8.230 nan 0.000 0.509 59 L N -0.960 120.283 121.223 0.033 0.000 2.450 59 L HA -0.123 4.220 4.340 0.004 0.000 0.224 59 L C 0.648 177.673 176.870 0.258 0.000 1.149 59 L CA 1.140 56.080 54.840 0.167 0.000 0.816 59 L CB -0.566 41.624 42.059 0.219 0.000 0.932 59 L HN 0.506 nan 8.230 nan 0.000 0.449 60 Y N 0.688 120.980 120.300 -0.014 0.000 2.880 60 Y HA 0.430 4.979 4.550 -0.001 0.000 0.386 60 Y C 1.227 177.107 175.900 -0.034 0.000 1.172 60 Y CA -1.190 56.921 58.100 0.017 0.000 1.770 60 Y CB -0.313 38.190 38.460 0.071 0.000 1.809 60 Y HN 0.046 nan 8.280 nan 0.000 0.472 61 A N 1.680 124.285 122.820 -0.358 0.000 2.616 61 A HA -0.158 4.165 4.320 0.004 0.000 0.234 61 A C 1.587 179.174 177.584 0.006 0.000 1.024 61 A CA 0.371 52.242 52.037 -0.277 0.000 0.758 61 A CB 0.328 19.014 19.000 -0.522 0.000 0.939 61 A HN 0.910 nan 8.150 nan 0.000 0.510 62 K N 1.664 122.067 120.400 0.005 0.000 2.217 62 K HA -0.003 4.319 4.320 0.004 0.000 0.202 62 K C 0.799 177.438 176.600 0.064 0.000 1.051 62 K CA 1.253 57.558 56.287 0.029 0.000 0.952 62 K CB 0.257 32.756 32.500 -0.003 0.000 0.736 62 K HN 0.616 nan 8.250 nan 0.000 0.453 63 R N 0.315 120.871 120.500 0.093 0.000 2.522 63 R HA 0.305 4.648 4.340 0.004 0.000 0.283 63 R C -1.786 174.617 176.300 0.171 0.000 1.074 63 R CA -0.820 55.308 56.100 0.046 0.000 0.925 63 R CB 1.130 31.425 30.300 -0.007 0.000 1.205 63 R HN 0.184 nan 8.270 nan 0.000 0.436 64 F N 0.578 120.584 119.950 0.095 0.000 2.685 64 F HA 0.661 5.190 4.527 0.003 0.000 0.315 64 F C -1.371 174.508 175.800 0.131 0.000 1.126 64 F CA -1.069 57.036 58.000 0.175 0.000 0.950 64 F CB 1.360 40.593 39.000 0.387 0.000 1.360 64 F HN 0.278 nan 8.300 nan 0.000 0.469 65 K N 0.479 121.063 120.400 0.307 0.000 2.349 65 K HA 0.838 5.161 4.320 0.004 0.000 0.243 65 K C -1.822 174.941 176.600 0.272 0.000 1.058 65 K CA -1.323 55.066 56.287 0.172 0.000 0.871 65 K CB 2.748 35.303 32.500 0.092 0.000 1.337 65 K HN 0.483 nan 8.250 nan 0.000 0.469 66 V N 1.412 121.441 119.914 0.192 0.000 2.487 66 V HA 0.417 4.539 4.120 0.004 0.000 0.298 66 V C -0.586 175.592 176.094 0.140 0.000 1.028 66 V CA -0.834 61.566 62.300 0.167 0.000 0.860 66 V CB 1.476 33.403 31.823 0.174 0.000 0.991 66 V HN 0.585 nan 8.190 nan 0.000 0.427 67 R N 3.403 123.953 120.500 0.083 0.000 2.393 67 R HA 0.809 5.151 4.340 0.004 0.000 0.310 67 R C -0.883 175.465 176.300 0.079 0.000 0.968 67 R CA -0.352 55.787 56.100 0.066 0.000 0.867 67 R CB 1.849 32.145 30.300 -0.007 0.000 1.124 67 R HN 0.706 nan 8.270 nan 0.000 0.450 68 V N 0.528 120.506 119.914 0.106 0.000 3.074 68 V HA 0.776 4.899 4.120 0.004 0.000 0.314 68 V C 0.610 176.751 176.094 0.077 0.000 1.117 68 V CA -0.036 62.322 62.300 0.098 0.000 1.014 68 V CB 1.567 33.456 31.823 0.110 0.000 1.057 68 V HN 0.937 nan 8.190 nan 0.000 0.438 69 G N 1.019 109.854 108.800 0.059 0.000 2.179 69 G HA2 -0.224 3.739 3.960 0.004 0.000 0.257 69 G HA3 -0.224 3.739 3.960 0.004 0.000 0.257 69 G C -0.208 174.720 174.900 0.045 0.000 1.010 69 G CA 0.674 45.796 45.100 0.036 0.000 0.736 69 G HN 1.293 nan 8.290 nan 0.000 0.513 70 D N -1.008 119.443 120.400 0.084 0.000 2.193 70 D HA 0.628 5.270 4.640 0.004 0.000 0.244 70 D C 1.346 177.825 176.300 0.299 0.000 1.064 70 D CA -0.809 53.263 54.000 0.120 0.000 0.845 70 D CB 0.609 41.423 40.800 0.023 0.000 1.148 70 D HN 0.172 nan 8.370 nan 0.000 0.464 71 R N 2.452 123.098 120.500 0.244 0.000 2.435 71 R HA 0.198 4.541 4.340 0.004 0.000 0.221 71 R C 0.038 176.516 176.300 0.297 0.000 0.885 71 R CA -0.127 56.115 56.100 0.236 0.000 1.018 71 R CB 0.505 30.835 30.300 0.050 0.000 1.259 71 R HN 0.418 nan 8.270 nan 0.000 0.597 72 N N 0.944 119.777 118.700 0.221 0.000 2.577 72 N HA 0.005 4.747 4.740 0.004 0.000 0.275 72 N C 0.590 176.148 175.510 0.080 0.000 1.091 72 N CA 0.008 53.157 53.050 0.165 0.000 0.843 72 N CB 1.311 39.846 38.487 0.081 0.000 1.295 72 N HN -0.056 nan 8.380 nan 0.000 0.530 73 T N 0.086 114.663 114.554 0.040 0.000 2.918 73 T HA -0.221 4.131 4.350 0.004 0.000 0.271 73 T C 0.654 175.330 174.700 -0.039 0.000 1.104 73 T CA 1.120 63.164 62.100 -0.092 0.000 1.114 73 T CB -0.236 68.530 68.868 -0.171 0.000 0.855 73 T HN 0.731 nan 8.240 nan 0.000 0.518 74 E N 0.534 120.734 120.200 0.000 0.000 3.269 74 E HA 0.505 4.858 4.350 0.004 0.000 0.221 74 E C -0.291 176.312 176.600 0.006 0.000 1.113 74 E CA -0.766 55.635 56.400 0.002 0.000 1.385 74 E CB 0.185 29.892 29.700 0.011 0.000 1.345 74 E HN 0.509 nan 8.360 nan 0.000 0.435 75 Q N 0.587 120.388 119.800 0.002 0.000 2.849 75 Q HA 0.134 4.477 4.340 0.004 0.000 0.267 75 Q C -1.704 174.297 176.000 0.002 0.000 0.957 75 Q CA -0.669 55.137 55.803 0.004 0.000 0.856 75 Q CB 1.766 30.511 28.738 0.011 0.000 1.740 75 Q HN 0.237 nan 8.270 nan 0.000 0.441 76 E N 1.973 122.172 120.200 -0.000 0.000 2.187 76 E HA 0.271 4.624 4.350 0.004 0.000 0.268 76 E C -1.062 175.538 176.600 -0.000 0.000 0.896 76 E CA -0.498 55.901 56.400 -0.002 0.000 0.766 76 E CB 2.048 31.744 29.700 -0.006 0.000 1.142 76 E HN 0.397 nan 8.360 nan 0.000 0.408 77 E N 2.087 122.288 120.200 0.001 0.000 2.437 77 E HA 0.192 4.545 4.350 0.004 0.000 0.238 77 E C -0.176 176.424 176.600 -0.000 0.000 0.969 77 E CA -0.690 55.710 56.400 0.001 0.000 0.759 77 E CB 0.814 30.515 29.700 0.002 0.000 1.283 77 E HN 0.713 nan 8.360 nan 0.000 0.416 78 G N 2.716 111.515 108.800 -0.003 0.000 2.379 78 G HA2 -0.014 3.948 3.960 0.004 0.000 0.289 78 G HA3 -0.014 3.948 3.960 0.004 0.000 0.289 78 G C 0.689 175.589 174.900 -0.001 0.000 0.604 78 G CA 0.705 45.803 45.100 -0.004 0.000 2.090 78 G HN 0.504 nan 8.290 nan 0.000 0.522 79 G N 0.606 109.407 108.800 0.003 0.000 3.941 79 G HA2 0.263 4.226 3.960 0.004 0.000 0.222 79 G HA3 0.263 4.226 3.960 0.004 0.000 0.222 79 G C 0.185 175.096 174.900 0.018 0.000 1.118 79 G CA -0.407 44.699 45.100 0.009 0.000 0.880 79 G HN 0.534 nan 8.290 nan 0.000 0.546 80 E N 0.313 120.521 120.200 0.013 0.000 2.314 80 E HA 0.730 5.083 4.350 0.004 0.000 0.262 80 E C -0.007 176.604 176.600 0.019 0.000 1.093 80 E CA -0.038 56.374 56.400 0.020 0.000 0.908 80 E CB 1.829 31.533 29.700 0.007 0.000 1.091 80 E HN 0.343 nan 8.360 nan 0.000 0.425 81 A N 0.971 123.813 122.820 0.037 0.000 2.540 81 A HA 0.485 4.807 4.320 0.004 0.000 0.297 81 A C -1.308 176.289 177.584 0.022 0.000 1.056 81 A CA -0.745 51.299 52.037 0.011 0.000 0.700 81 A CB 1.138 20.169 19.000 0.053 0.000 1.280 81 A HN 0.319 nan 8.150 nan 0.000 0.398 82 V N 3.677 123.538 119.914 -0.090 0.000 2.481 82 V HA 0.491 4.613 4.120 0.004 0.000 0.286 82 V C -0.280 175.669 176.094 -0.242 0.000 1.042 82 V CA -0.342 61.919 62.300 -0.064 0.000 0.928 82 V CB 1.366 33.158 31.823 -0.051 0.000 0.986 82 V HN 0.875 nan 8.190 nan 0.000 0.462 83 H N 2.720 121.794 119.070 0.007 0.000 2.667 83 H HA 0.422 4.980 4.556 0.004 0.000 0.353 83 H C -0.626 174.704 175.328 0.004 0.000 1.072 83 H CA -0.611 55.438 56.048 0.002 0.000 1.214 83 H CB 2.176 31.940 29.762 0.003 0.000 1.600 83 H HN 0.688 nan 8.280 nan 0.000 0.527 84 E N 1.732 121.971 120.200 0.066 0.000 2.349 84 E HA 0.231 4.583 4.350 0.004 0.000 0.265 84 E C -0.269 176.342 176.600 0.019 0.000 1.064 84 E CA -0.697 55.711 56.400 0.014 0.000 0.886 84 E CB 1.874 31.564 29.700 -0.017 0.000 1.036 84 E HN 0.152 nan 8.360 nan 0.000 0.413 85 V N 2.501 122.380 119.914 -0.060 0.000 2.432 85 V HA 0.003 4.126 4.120 0.004 0.000 0.275 85 V C 1.184 177.238 176.094 -0.067 0.000 1.043 85 V CA 0.130 62.391 62.300 -0.065 0.000 0.925 85 V CB 1.198 32.915 31.823 -0.176 0.000 0.985 85 V HN 0.825 nan 8.190 nan 0.000 0.466 86 E N 4.103 124.284 120.200 -0.031 0.000 2.099 86 E HA 0.084 4.436 4.350 0.004 0.000 0.191 86 E C -0.099 176.482 176.600 -0.032 0.000 0.962 86 E CA 0.631 57.009 56.400 -0.036 0.000 0.826 86 E CB 0.756 30.434 29.700 -0.037 0.000 0.788 86 E HN 0.524 nan 8.360 nan 0.000 0.461 87 V N 1.696 121.604 119.914 -0.011 0.000 2.638 87 V HA 0.321 4.444 4.120 0.004 0.000 0.306 87 V C -0.723 175.409 176.094 0.063 0.000 1.052 87 V CA -0.954 61.356 62.300 0.017 0.000 0.885 87 V CB 1.937 33.775 31.823 0.025 0.000 0.999 87 V HN -0.042 nan 8.190 nan 0.000 0.424 88 V N 5.860 125.819 119.914 0.075 0.000 2.347 88 V HA 0.491 4.614 4.120 0.004 0.000 0.280 88 V C -0.207 175.968 176.094 0.136 0.000 1.021 88 V CA -0.246 62.133 62.300 0.132 0.000 0.847 88 V CB 1.432 33.342 31.823 0.145 0.000 0.990 88 V HN 0.707 nan 8.190 nan 0.000 0.444 89 I N 5.424 126.095 120.570 0.168 0.000 2.371 89 I HA 0.423 4.595 4.170 0.004 0.000 0.282 89 I C 0.138 176.439 176.117 0.308 0.000 1.031 89 I CA -0.272 61.132 61.300 0.174 0.000 1.180 89 I CB 0.920 38.965 38.000 0.074 0.000 1.336 89 I HN 0.513 nan 8.210 nan 0.000 0.467 90 K N 5.017 125.587 120.400 0.284 0.000 2.123 90 K HA 0.287 4.610 4.320 0.004 0.000 0.259 90 K C -0.094 176.726 176.600 0.366 0.000 0.960 90 K CA -0.673 55.786 56.287 0.288 0.000 0.872 90 K CB 1.029 33.651 32.500 0.204 0.000 1.079 90 K HN 0.454 nan 8.250 nan 0.000 0.440 91 H N 3.648 122.805 119.070 0.144 0.000 2.886 91 H HA -0.027 4.531 4.556 0.003 0.000 0.329 91 H C 0.606 175.997 175.328 0.106 0.000 1.044 91 H CA 0.536 56.596 56.048 0.020 0.000 1.456 91 H CB 0.940 30.452 29.762 -0.417 0.000 1.464 91 H HN 0.747 nan 8.280 nan 0.000 0.573 92 N N 4.646 123.454 118.700 0.179 0.000 2.520 92 N HA -0.116 4.627 4.740 0.004 0.000 0.185 92 N C 0.780 176.366 175.510 0.127 0.000 1.068 92 N CA 0.627 53.773 53.050 0.160 0.000 0.911 92 N CB -0.020 38.520 38.487 0.088 0.000 0.961 92 N HN 0.542 nan 8.380 nan 0.000 0.446 93 R N -0.744 119.853 120.500 0.161 0.000 2.359 93 R HA 0.159 4.501 4.340 0.004 0.000 0.231 93 R C -0.267 175.894 176.300 -0.232 0.000 0.913 93 R CA -0.549 55.358 56.100 -0.321 0.000 1.075 93 R CB -0.096 29.499 30.300 -1.175 0.000 1.087 93 R HN 0.112 nan 8.270 nan 0.000 0.515 94 F N 1.778 121.696 119.950 -0.053 0.000 2.572 94 F HA 0.059 4.591 4.527 0.009 0.000 0.370 94 F C 0.208 176.019 175.800 0.017 0.000 1.103 94 F CA 0.370 58.386 58.000 0.026 0.000 1.286 94 F CB 0.949 39.961 39.000 0.021 0.000 1.105 94 F HN -0.273 nan 8.300 nan 0.000 0.583 95 T N 5.279 119.237 114.554 -0.993 0.000 2.879 95 T HA 0.329 4.681 4.350 0.004 0.000 0.290 95 T C 0.476 174.560 174.700 -1.026 0.000 0.993 95 T CA -0.810 60.807 62.100 -0.805 0.000 0.975 95 T CB 1.136 69.824 68.868 -0.299 0.000 0.981 95 T HN 0.688 nan 8.240 nan 0.000 0.439 96 K N 2.593 122.524 120.400 -0.783 0.000 2.362 96 K HA 0.022 4.345 4.320 0.004 0.000 0.200 96 K C 1.772 178.294 176.600 -0.129 0.000 1.046 96 K CA 1.126 57.192 56.287 -0.369 0.000 0.952 96 K CB 0.125 32.529 32.500 -0.160 0.000 0.753 96 K HN 0.708 nan 8.250 nan 0.000 0.466 97 E N -0.214 119.878 120.200 -0.179 0.000 2.106 97 E HA -0.116 4.236 4.350 0.004 0.000 0.192 97 E C 1.343 177.851 176.600 -0.154 0.000 0.984 97 E CA 1.673 57.994 56.400 -0.131 0.000 0.806 97 E CB 0.040 29.681 29.700 -0.098 0.000 0.750 97 E HN 0.504 nan 8.360 nan 0.000 0.458 98 T N -4.240 110.236 114.554 -0.130 0.000 3.016 98 T HA 0.054 4.407 4.350 0.004 0.000 0.271 98 T C 0.050 174.719 174.700 -0.052 0.000 0.968 98 T CA -0.492 61.530 62.100 -0.130 0.000 0.891 98 T CB 0.165 69.015 68.868 -0.030 0.000 1.149 98 T HN 0.087 nan 8.240 nan 0.000 0.524 99 Y N 1.232 121.371 120.300 -0.269 0.000 4.177 99 Y HA -0.126 4.424 4.550 0.000 0.000 0.227 99 Y C 0.296 176.286 175.900 0.150 0.000 1.154 99 Y CA 0.050 58.125 58.100 -0.042 0.000 1.887 99 Y CB -2.359 35.972 38.460 -0.214 0.000 1.594 99 Y HN 0.469 nan 8.280 nan 0.000 0.668 100 D N -0.431 120.091 120.400 0.204 0.000 2.341 100 D HA 0.345 4.988 4.640 0.004 0.000 0.245 100 D C 0.485 177.009 176.300 0.374 0.000 1.106 100 D CA 0.261 54.391 54.000 0.217 0.000 0.905 100 D CB 0.116 41.051 40.800 0.225 0.000 1.202 100 D HN 0.054 nan 8.370 nan 0.000 0.426 101 F N 0.379 120.390 119.950 0.102 0.000 3.071 101 F HA -0.226 4.304 4.527 0.004 0.000 0.295 101 F C 0.392 176.123 175.800 -0.115 0.000 0.919 101 F CA 0.280 58.192 58.000 -0.146 0.000 1.050 101 F CB -1.488 37.329 39.000 -0.305 0.000 1.040 101 F HN 0.336 nan 8.300 nan 0.000 0.692 102 D N 2.190 122.617 120.400 0.044 0.000 2.551 102 D HA 0.463 5.105 4.640 0.004 0.000 0.223 102 D C -0.023 176.111 176.300 -0.276 0.000 1.144 102 D CA 0.362 54.300 54.000 -0.105 0.000 1.025 102 D CB 0.037 40.879 40.800 0.071 0.000 1.085 102 D HN 0.459 nan 8.370 nan 0.000 0.506 103 I N 0.777 121.108 120.570 -0.398 0.000 2.775 103 I HA 0.678 4.850 4.170 0.004 0.000 0.295 103 I C -1.937 174.043 176.117 -0.228 0.000 1.287 103 I CA -0.586 60.487 61.300 -0.378 0.000 1.029 103 I CB 1.727 39.299 38.000 -0.713 0.000 1.282 103 I HN 0.243 nan 8.210 nan 0.000 0.426 104 A N 5.938 128.750 122.820 -0.013 0.000 2.574 104 A HA 0.788 5.111 4.320 0.004 0.000 0.297 104 A C -2.041 175.712 177.584 0.281 0.000 1.062 104 A CA -0.500 51.653 52.037 0.193 0.000 0.686 104 A CB 1.964 21.017 19.000 0.087 0.000 1.285 104 A HN 0.432 nan 8.150 nan 0.000 0.403 105 V N 2.031 122.155 119.914 0.350 0.000 2.540 105 V HA 0.525 4.648 4.120 0.004 0.000 0.302 105 V C -0.620 175.633 176.094 0.265 0.000 1.035 105 V CA -0.371 62.096 62.300 0.278 0.000 0.873 105 V CB 1.520 33.452 31.823 0.181 0.000 0.992 105 V HN 0.725 nan 8.190 nan 0.000 0.428 106 L N 4.600 125.990 121.223 0.278 0.000 2.313 106 L HA 0.668 5.010 4.340 0.004 0.000 0.283 106 L C -0.096 176.898 176.870 0.207 0.000 1.013 106 L CA -0.676 54.307 54.840 0.238 0.000 0.816 106 L CB 1.627 43.828 42.059 0.237 0.000 1.236 106 L HN 0.591 nan 8.230 nan 0.000 0.419 107 R N 3.621 124.185 120.500 0.107 0.000 2.229 107 R HA 0.580 4.923 4.340 0.004 0.000 0.328 107 R C -1.082 175.178 176.300 -0.067 0.000 1.009 107 R CA -0.251 55.768 56.100 -0.136 0.000 0.864 107 R CB 0.671 30.902 30.300 -0.115 0.000 1.085 107 R HN 0.584 nan 8.270 nan 0.000 0.453 108 L N 4.966 126.161 121.223 -0.047 0.000 2.399 108 L HA 0.283 4.625 4.340 0.004 0.000 0.266 108 L C 1.250 178.196 176.870 0.127 0.000 1.114 108 L CA -0.478 54.398 54.840 0.060 0.000 0.804 108 L CB 1.210 43.292 42.059 0.038 0.000 1.146 108 L HN 0.765 nan 8.230 nan 0.000 0.451 109 K N 0.198 120.664 120.400 0.109 0.000 2.057 109 K HA -0.050 4.272 4.320 0.004 0.000 0.206 109 K C 0.609 177.329 176.600 0.199 0.000 1.050 109 K CA 1.295 57.642 56.287 0.101 0.000 0.935 109 K CB -0.032 32.499 32.500 0.052 0.000 0.715 109 K HN 0.801 nan 8.250 nan 0.000 0.439 110 T N -0.016 114.672 114.554 0.223 0.000 2.885 110 T HA 0.353 4.706 4.350 0.004 0.000 0.285 110 T C -2.843 171.880 174.700 0.038 0.000 1.019 110 T CA -2.516 59.701 62.100 0.196 0.000 1.010 110 T CB 2.209 71.153 68.868 0.127 0.000 1.022 110 T HN -0.168 nan 8.240 nan 0.000 0.466 111 P HA 0.295 nan 4.420 nan 0.000 0.271 111 P C -0.331 176.682 177.300 -0.479 0.000 1.218 111 P CA -0.493 62.103 63.100 -0.839 0.000 0.780 111 P CB 0.710 31.795 31.700 -1.025 0.000 0.901 112 I N 1.947 122.137 120.570 -0.634 0.000 2.496 112 I HA 0.074 4.247 4.170 0.004 0.000 0.285 112 I C 0.832 176.627 176.117 -0.535 0.000 1.080 112 I CA 0.294 61.292 61.300 -0.504 0.000 1.404 112 I CB 0.424 38.198 38.000 -0.376 0.000 1.403 112 I HN 0.209 nan 8.210 nan 0.000 0.539 113 T N 7.062 121.455 114.554 -0.269 0.000 2.738 113 T HA 0.351 4.704 4.350 0.004 0.000 0.298 113 T C -0.130 174.503 174.700 -0.112 0.000 0.962 113 T CA -0.405 61.536 62.100 -0.266 0.000 0.972 113 T CB -0.152 68.650 68.868 -0.109 0.000 0.928 113 T HN 0.067 nan 8.240 nan 0.000 0.474 114 F N 4.434 124.364 119.950 -0.033 0.000 2.518 114 F HA 0.480 5.010 4.527 0.004 0.000 0.359 114 F C 1.346 177.137 175.800 -0.015 0.000 1.118 114 F CA -0.781 57.207 58.000 -0.020 0.000 1.287 114 F CB 0.245 39.238 39.000 -0.011 0.000 1.132 114 F HN 0.595 nan 8.300 nan 0.000 0.587 115 R N 1.204 121.817 120.500 0.188 0.000 3.061 115 R HA 0.542 4.885 4.340 0.004 0.000 0.265 115 R C -1.275 175.048 176.300 0.037 0.000 1.003 115 R CA -1.239 54.912 56.100 0.086 0.000 0.871 115 R CB 0.621 30.955 30.300 0.056 0.000 1.458 115 R HN 0.375 nan 8.270 nan 0.000 0.431 116 M N 2.623 122.229 119.600 0.009 0.000 2.284 116 M HA 0.144 4.627 4.480 0.004 0.000 0.351 116 M C -0.283 175.995 176.300 -0.038 0.000 1.443 116 M CA 1.043 56.329 55.300 -0.024 0.000 1.031 116 M CB -0.427 32.160 32.600 -0.021 0.000 1.893 116 M HN 0.721 nan 8.290 nan 0.000 0.456 117 N N 1.817 120.465 118.700 -0.087 0.000 2.909 117 N HA -0.143 4.600 4.740 0.004 0.000 0.242 117 N C -1.296 174.159 175.510 -0.093 0.000 0.975 117 N CA 1.036 54.016 53.050 -0.118 0.000 0.921 117 N CB -1.359 37.082 38.487 -0.077 0.000 1.112 117 N HN 0.481 nan 8.380 nan 0.000 0.581 118 V N -0.006 119.882 119.914 -0.043 0.000 2.445 118 V HA 0.845 4.967 4.120 0.004 0.000 0.283 118 V C -0.124 175.989 176.094 0.032 0.000 1.014 118 V CA -0.215 62.106 62.300 0.034 0.000 0.852 118 V CB 1.622 33.520 31.823 0.125 0.000 1.021 118 V HN 0.387 nan 8.190 nan 0.000 0.435 119 A N 6.671 129.437 122.820 -0.091 0.000 2.605 119 A HA 0.988 5.311 4.320 0.004 0.000 0.294 119 A C -3.299 174.171 177.584 -0.191 0.000 1.062 119 A CA -1.269 50.561 52.037 -0.346 0.000 0.682 119 A CB 2.457 21.319 19.000 -0.229 0.000 1.278 119 A HN 0.456 nan 8.150 nan 0.000 0.410 120 P HA 0.534 nan 4.420 nan 0.000 0.281 120 P C -0.198 177.136 177.300 0.056 0.000 1.249 120 P CA 0.018 63.074 63.100 -0.072 0.000 0.810 120 P CB 1.650 33.258 31.700 -0.153 0.000 1.008 121 A N 1.718 124.542 122.820 0.007 0.000 2.279 121 A HA 0.465 4.788 4.320 0.004 0.000 0.303 121 A C -0.017 177.446 177.584 -0.202 0.000 1.108 121 A CA -0.440 51.403 52.037 -0.325 0.000 0.830 121 A CB 0.061 18.711 19.000 -0.583 0.000 1.106 121 A HN 0.630 nan 8.150 nan 0.000 0.493 122 C N 0.985 120.108 119.300 -0.294 0.000 2.452 122 C HA 0.522 4.985 4.460 0.004 0.000 0.379 122 C C 0.749 175.794 174.990 0.092 0.000 1.275 122 C CA -0.351 58.580 59.018 -0.146 0.000 2.056 122 C CB -0.784 26.720 27.740 -0.394 0.000 2.506 122 C HN 0.729 nan 8.230 nan 0.000 0.560 123 L N 1.817 123.136 121.223 0.160 0.000 2.472 123 L HA 0.448 4.791 4.340 0.004 0.000 0.256 123 L C 0.397 177.443 176.870 0.293 0.000 1.111 123 L CA -0.277 54.687 54.840 0.207 0.000 0.800 123 L CB 0.563 42.709 42.059 0.144 0.000 1.286 123 L HN 0.664 nan 8.230 nan 0.000 0.479 124 E N -0.141 120.122 120.200 0.105 0.000 2.207 124 E HA 0.250 4.602 4.350 0.004 0.000 0.270 124 E C 0.062 176.704 176.600 0.070 0.000 0.927 124 E CA -0.665 55.777 56.400 0.071 0.000 0.799 124 E CB 2.470 32.189 29.700 0.032 0.000 1.172 124 E HN 0.387 nan 8.360 nan 0.000 0.404 125 R N 2.041 122.563 120.500 0.035 0.000 2.103 125 R HA -0.231 4.112 4.340 0.004 0.000 0.234 125 R C 0.910 177.187 176.300 -0.038 0.000 1.132 125 R CA 2.381 58.477 56.100 -0.005 0.000 0.925 125 R CB -0.132 30.162 30.300 -0.010 0.000 0.842 125 R HN 0.556 nan 8.270 nan 0.000 0.430 126 D N -0.542 119.847 120.400 -0.018 0.000 2.106 126 D HA -0.223 4.420 4.640 0.004 0.000 0.191 126 D C 1.448 177.720 176.300 -0.046 0.000 0.997 126 D CA 1.429 55.406 54.000 -0.037 0.000 0.834 126 D CB -0.648 40.145 40.800 -0.012 0.000 0.956 126 D HN 0.442 nan 8.370 nan 0.000 0.448 127 W N 1.816 123.003 121.300 -0.188 0.000 2.358 127 W HA -0.104 4.559 4.660 0.004 0.000 0.303 127 W C 2.396 178.725 176.519 -0.317 0.000 1.208 127 W CA 2.302 59.494 57.345 -0.255 0.000 1.274 127 W CB -0.433 28.856 29.460 -0.286 0.000 1.138 127 W HN -0.020 nan 8.180 nan 0.000 0.515 128 A N 0.207 122.850 122.820 -0.294 0.000 1.902 128 A HA -0.242 4.081 4.320 0.004 0.000 0.217 128 A C 1.840 179.115 177.584 -0.516 0.000 1.181 128 A CA 2.046 53.777 52.037 -0.510 0.000 0.623 128 A CB -0.886 17.984 19.000 -0.217 0.000 0.818 128 A HN 0.480 nan 8.150 nan 0.000 0.443 129 E N 0.204 120.185 120.200 -0.364 0.000 2.107 129 E HA -0.086 4.266 4.350 0.004 0.000 0.191 129 E C 1.450 177.818 176.600 -0.386 0.000 0.982 129 E CA 1.108 57.295 56.400 -0.354 0.000 0.809 129 E CB -0.094 29.459 29.700 -0.245 0.000 0.756 129 E HN 0.701 nan 8.360 nan 0.000 0.459 130 S N 0.176 115.652 115.700 -0.375 0.000 2.767 130 S HA 0.133 4.605 4.470 0.004 0.000 0.253 130 S C 0.905 175.244 174.600 -0.435 0.000 1.082 130 S CA -0.167 57.830 58.200 -0.339 0.000 1.148 130 S CB -0.411 62.646 63.200 -0.238 0.000 0.808 130 S HN 0.242 nan 8.310 nan 0.000 0.466 131 M N 0.036 119.213 119.600 -0.704 0.000 2.785 131 M HA -0.257 4.226 4.480 0.004 0.000 0.151 131 M C 1.268 176.932 176.300 -1.061 0.000 0.687 131 M CA 1.746 56.345 55.300 -1.168 0.000 0.550 131 M CB -2.339 29.699 32.600 -0.936 0.000 2.023 131 M HN 0.774 nan 8.290 nan 0.000 0.337 132 T N -3.431 110.750 114.554 -0.623 0.000 3.069 132 T HA 0.186 4.538 4.350 0.004 0.000 0.252 132 T C 0.753 175.301 174.700 -0.253 0.000 1.053 132 T CA -0.279 61.580 62.100 -0.402 0.000 0.964 132 T CB 0.315 69.004 68.868 -0.298 0.000 1.005 132 T HN 0.294 nan 8.240 nan 0.000 0.532 133 Q N 1.535 121.199 119.800 -0.228 0.000 2.535 133 Q HA 0.224 4.567 4.340 0.004 0.000 0.228 133 Q C 1.344 177.394 176.000 0.084 0.000 1.062 133 Q CA 0.013 55.800 55.803 -0.027 0.000 0.967 133 Q CB 0.978 29.752 28.738 0.059 0.000 1.273 133 Q HN 0.343 nan 8.270 nan 0.000 0.554 134 K N -0.128 120.328 120.400 0.094 0.000 2.031 134 K HA -0.080 4.242 4.320 0.004 0.000 0.205 134 K C 0.607 177.301 176.600 0.157 0.000 1.049 134 K CA 1.449 57.798 56.287 0.104 0.000 0.939 134 K CB 0.235 32.766 32.500 0.052 0.000 0.717 134 K HN 0.777 nan 8.250 nan 0.000 0.438 135 T N -3.013 111.618 114.554 0.128 0.000 2.865 135 T HA 0.694 5.047 4.350 0.004 0.000 0.294 135 T C -0.071 174.598 174.700 -0.051 0.000 1.119 135 T CA -0.778 61.330 62.100 0.012 0.000 1.007 135 T CB 2.035 70.895 68.868 -0.013 0.000 1.225 135 T HN 0.163 nan 8.240 nan 0.000 0.515 136 G N -0.392 108.250 108.800 -0.265 0.000 2.818 136 G HA2 0.749 4.711 3.960 0.004 0.000 0.286 136 G HA3 0.749 4.711 3.960 0.004 0.000 0.286 136 G C -1.528 173.159 174.900 -0.354 0.000 1.364 136 G CA -1.137 43.742 45.100 -0.368 0.000 0.938 136 G HN 0.898 nan 8.290 nan 0.000 0.490 137 I N 0.325 120.644 120.570 -0.419 0.000 2.499 137 I HA 0.435 4.608 4.170 0.004 0.000 0.288 137 I C -0.636 175.337 176.117 -0.239 0.000 1.048 137 I CA -0.992 60.184 61.300 -0.206 0.000 1.062 137 I CB 2.087 40.098 38.000 0.019 0.000 1.238 137 I HN 0.314 nan 8.210 nan 0.000 0.426 138 V N 6.055 125.901 119.914 -0.113 0.000 2.667 138 V HA 0.852 4.974 4.120 0.004 0.000 0.308 138 V C -0.341 175.777 176.094 0.040 0.000 1.048 138 V CA 0.047 62.362 62.300 0.025 0.000 0.928 138 V CB 2.162 34.099 31.823 0.190 0.000 1.004 138 V HN 0.913 nan 8.190 nan 0.000 0.444 139 S N 3.463 119.199 115.700 0.060 0.000 2.625 139 S HA 1.035 5.508 4.470 0.004 0.000 0.271 139 S C -0.386 174.205 174.600 -0.015 0.000 1.161 139 S CA -0.159 58.038 58.200 -0.005 0.000 0.820 139 S CB 1.587 64.772 63.200 -0.026 0.000 1.137 139 S HN 2.176 nan 8.310 nan 0.000 0.470 140 G N -0.454 108.277 108.800 -0.115 0.000 2.320 140 G HA2 0.417 4.379 3.960 0.004 0.000 0.297 140 G HA3 0.417 4.379 3.960 0.004 0.000 0.297 140 G C -1.310 173.451 174.900 -0.231 0.000 1.344 140 G CA -0.813 44.227 45.100 -0.101 0.000 0.851 140 G HN 0.600 nan 8.290 nan 0.000 0.567 141 F N 1.717 121.659 119.950 -0.014 0.000 2.639 141 F HA 0.414 4.943 4.527 0.004 0.000 0.300 141 F C 1.795 177.592 175.800 -0.005 0.000 1.109 141 F CA 0.285 58.277 58.000 -0.013 0.000 1.335 141 F CB 0.697 39.687 39.000 -0.017 0.000 1.014 141 F HN 0.653 nan 8.300 nan 0.000 0.537 142 G N 0.312 109.179 108.800 0.113 0.000 2.653 142 G HA2 0.207 4.169 3.960 0.004 0.000 0.265 142 G HA3 0.207 4.169 3.960 0.004 0.000 0.265 142 G C 0.075 175.007 174.900 0.053 0.000 1.237 142 G CA -0.779 44.370 45.100 0.082 0.000 0.946 142 G HN 0.155 nan 8.290 nan 0.000 0.522 143 R N -0.860 119.669 120.500 0.049 0.000 2.583 143 R HA 0.031 4.374 4.340 0.004 0.000 0.274 143 R C 1.523 177.810 176.300 -0.022 0.000 0.998 143 R CA 0.865 56.985 56.100 0.033 0.000 1.081 143 R CB 0.149 30.479 30.300 0.049 0.000 0.940 143 R HN 0.672 nan 8.270 nan 0.000 0.413 144 T N -1.498 113.018 114.554 -0.064 0.000 3.100 144 T HA 0.069 4.422 4.350 0.004 0.000 0.253 144 T C 0.571 174.962 174.700 -0.515 0.000 1.118 144 T CA 0.418 62.375 62.100 -0.238 0.000 1.058 144 T CB 0.052 68.778 68.868 -0.237 0.000 0.953 144 T HN 0.532 nan 8.240 nan 0.000 0.515 148 K N 1.010 121.463 120.400 0.087 0.000 2.374 148 K HA 0.284 4.607 4.320 0.004 0.000 0.196 148 K C 0.906 177.552 176.600 0.076 0.000 1.023 148 K CA 0.330 56.656 56.287 0.064 0.000 1.103 148 K CB 1.251 33.775 32.500 0.039 0.000 0.848 148 K HN 0.065 nan 8.250 nan 0.000 0.528 149 G N 2.409 111.281 108.800 0.120 0.000 2.570 149 G HA2 0.098 4.061 3.960 0.004 0.000 0.276 149 G HA3 0.098 4.061 3.960 0.004 0.000 0.276 149 G C -0.084 174.870 174.900 0.089 0.000 1.346 149 G CA -0.577 44.597 45.100 0.124 0.000 1.034 149 G HN 0.245 nan 8.290 nan 0.000 0.512 150 R N -1.354 119.196 120.500 0.084 0.000 2.810 150 R HA 0.550 4.892 4.340 0.004 0.000 0.245 150 R C -0.325 176.018 176.300 0.071 0.000 1.168 150 R CA -0.795 55.347 56.100 0.071 0.000 1.096 150 R CB 0.482 30.819 30.300 0.062 0.000 1.259 150 R HN 0.353 nan 8.270 nan 0.000 0.518 151 Q N 0.888 120.732 119.800 0.074 0.000 2.361 151 Q HA 0.062 4.404 4.340 0.004 0.000 0.276 151 Q C -0.602 175.454 176.000 0.093 0.000 1.022 151 Q CA 0.449 56.304 55.803 0.087 0.000 0.898 151 Q CB 1.012 29.804 28.738 0.089 0.000 1.246 151 Q HN 0.577 nan 8.270 nan 0.000 0.410 152 S N 0.753 116.523 115.700 0.116 0.000 2.565 152 S HA 0.202 4.675 4.470 0.004 0.000 0.274 152 S C 0.699 175.431 174.600 0.219 0.000 1.309 152 S CA -0.010 58.265 58.200 0.124 0.000 1.043 152 S CB 0.586 63.831 63.200 0.076 0.000 0.939 152 S HN 0.789 nan 8.310 nan 0.000 0.504 153 T N 2.149 116.807 114.554 0.174 0.000 3.081 153 T HA 0.309 4.662 4.350 0.004 0.000 0.250 153 T C 0.485 175.364 174.700 0.298 0.000 1.100 153 T CA -0.110 62.106 62.100 0.193 0.000 1.038 153 T CB 0.024 68.951 68.868 0.098 0.000 0.962 153 T HN 0.381 nan 8.240 nan 0.000 0.516 154 R N 1.206 121.839 120.500 0.222 0.000 2.494 154 R HA 0.498 4.840 4.340 0.004 0.000 0.305 154 R C -0.925 175.254 176.300 -0.202 0.000 0.959 154 R CA -1.127 55.033 56.100 0.099 0.000 0.864 154 R CB 1.776 32.083 30.300 0.012 0.000 1.159 154 R HN 0.228 nan 8.270 nan 0.000 0.446 155 L N 3.117 124.020 121.223 -0.532 0.000 2.462 155 L HA 0.160 4.503 4.340 0.004 0.000 0.272 155 L C -0.267 176.321 176.870 -0.470 0.000 1.166 155 L CA 0.922 55.135 54.840 -1.045 0.000 0.880 155 L CB 0.159 41.679 42.059 -0.899 0.000 1.142 155 L HN 0.431 nan 8.230 nan 0.000 0.473 156 K N 6.177 126.339 120.400 -0.395 0.000 2.295 156 K HA 0.749 5.072 4.320 0.004 0.000 0.239 156 K C -0.889 175.611 176.600 -0.166 0.000 0.991 156 K CA -0.838 55.319 56.287 -0.216 0.000 0.845 156 K CB 2.150 34.558 32.500 -0.153 0.000 1.197 156 K HN 0.747 nan 8.250 nan 0.000 0.441 157 M N 0.407 119.942 119.600 -0.109 0.000 2.550 157 M HA 0.658 5.140 4.480 0.004 0.000 0.292 157 M C -1.766 174.509 176.300 -0.041 0.000 1.221 157 M CA -1.200 54.059 55.300 -0.068 0.000 0.873 157 M CB 1.989 34.550 32.600 -0.064 0.000 1.727 157 M HN 0.477 nan 8.290 nan 0.000 0.459 158 L N 1.102 122.312 121.223 -0.022 0.000 2.464 158 L HA 0.538 4.881 4.340 0.004 0.000 0.266 158 L C -1.278 175.582 176.870 -0.017 0.000 0.965 158 L CA -0.009 54.823 54.840 -0.013 0.000 0.833 158 L CB 2.522 44.580 42.059 -0.001 0.000 1.296 158 L HN 0.962 nan 8.230 nan 0.000 0.405 159 E N 3.316 123.508 120.200 -0.012 0.000 2.223 159 E HA 0.521 4.874 4.350 0.004 0.000 0.282 159 E C -1.153 175.430 176.600 -0.029 0.000 1.046 159 E CA -0.518 55.868 56.400 -0.024 0.000 0.857 159 E CB 0.965 30.663 29.700 -0.003 0.000 1.055 159 E HN 0.534 nan 8.360 nan 0.000 0.409 160 V N 2.595 122.466 119.914 -0.071 0.000 2.487 160 V HA 0.544 4.667 4.120 0.004 0.000 0.298 160 V C -2.616 173.418 176.094 -0.099 0.000 1.028 160 V CA -2.842 59.428 62.300 -0.050 0.000 0.860 160 V CB 1.254 33.068 31.823 -0.015 0.000 0.991 160 V HN 0.566 nan 8.190 nan 0.000 0.427 161 P HA 0.273 nan 4.420 nan 0.000 0.271 161 P C -0.977 176.295 177.300 -0.047 0.000 1.216 161 P CA 0.105 63.191 63.100 -0.022 0.000 0.776 161 P CB 0.177 31.893 31.700 0.028 0.000 0.881 162 Y N 0.970 121.273 120.300 0.005 0.000 2.425 162 Y HA 0.168 4.721 4.550 0.004 0.000 0.331 162 Y C 0.741 176.598 175.900 -0.071 0.000 1.157 162 Y CA 0.451 58.541 58.100 -0.017 0.000 1.372 162 Y CB 0.344 38.757 38.460 -0.078 0.000 1.253 162 Y HN 0.059 nan 8.280 nan 0.000 0.536 163 V N 3.799 123.741 119.914 0.047 0.000 2.435 163 V HA 0.082 4.204 4.120 0.004 0.000 0.290 163 V C -0.284 175.748 176.094 -0.104 0.000 1.030 163 V CA -1.293 60.911 62.300 -0.161 0.000 0.881 163 V CB 1.550 33.047 31.823 -0.544 0.000 0.983 163 V HN 0.736 nan 8.190 nan 0.000 0.445 164 D N 3.279 123.616 120.400 -0.105 0.000 2.586 164 D HA -0.070 4.573 4.640 0.004 0.000 0.234 164 D C 1.374 177.637 176.300 -0.063 0.000 1.132 164 D CA 0.522 54.481 54.000 -0.069 0.000 0.860 164 D CB 0.599 41.368 40.800 -0.051 0.000 1.159 164 D HN 0.513 nan 8.370 nan 0.000 0.490 165 R N 3.478 123.956 120.500 -0.037 0.000 2.103 165 R HA -0.241 4.101 4.340 0.004 0.000 0.242 165 R C 1.915 178.215 176.300 -0.001 0.000 1.142 165 R CA 1.856 57.948 56.100 -0.012 0.000 0.960 165 R CB -0.203 30.090 30.300 -0.013 0.000 0.858 165 R HN 0.708 nan 8.270 nan 0.000 0.439 166 N N -0.630 118.067 118.700 -0.005 0.000 2.058 166 N HA -0.147 4.596 4.740 0.004 0.000 0.191 166 N C 1.386 176.912 175.510 0.027 0.000 1.037 166 N CA 1.742 54.798 53.050 0.010 0.000 0.848 166 N CB -0.013 38.477 38.487 0.004 0.000 1.021 166 N HN 0.129 nan 8.380 nan 0.000 0.422 167 S N 0.349 116.060 115.700 0.019 0.000 2.383 167 S HA -0.170 4.303 4.470 0.004 0.000 0.229 167 S C 2.253 176.916 174.600 0.105 0.000 1.030 167 S CA 0.947 59.183 58.200 0.060 0.000 1.002 167 S CB -0.699 62.524 63.200 0.039 0.000 0.829 167 S HN 0.563 nan 8.310 nan 0.000 0.467 168 c N 2.356 120.972 118.600 0.026 0.000 2.413 168 c HA -0.126 4.446 4.570 0.004 0.000 0.278 168 c C 2.537 176.701 174.090 0.122 0.000 1.224 168 c CA 1.195 57.562 56.329 0.064 0.000 1.732 168 c CB -1.132 41.380 42.510 0.003 0.000 2.050 168 c HN 0.557 nan 8.230 nan 0.000 0.463 169 K N 0.160 120.612 120.400 0.087 0.000 2.097 169 K HA -0.102 4.221 4.320 0.004 0.000 0.206 169 K C 1.880 178.531 176.600 0.086 0.000 1.049 169 K CA 1.424 57.765 56.287 0.090 0.000 0.933 169 K CB -0.322 32.217 32.500 0.065 0.000 0.717 169 K HN 0.555 nan 8.250 nan 0.000 0.442 170 L N 0.972 122.244 121.223 0.081 0.000 2.201 170 L HA -0.143 4.199 4.340 0.004 0.000 0.212 170 L C 2.434 179.351 176.870 0.078 0.000 1.105 170 L CA 1.182 56.063 54.840 0.068 0.000 0.775 170 L CB -0.406 41.690 42.059 0.063 0.000 0.913 170 L HN 0.274 nan 8.230 nan 0.000 0.440 171 S N -2.650 113.123 115.700 0.122 0.000 2.503 171 S HA 0.008 4.480 4.470 0.004 0.000 0.217 171 S C 1.056 175.711 174.600 0.093 0.000 0.999 171 S CA -0.242 58.022 58.200 0.108 0.000 0.914 171 S CB 0.117 63.424 63.200 0.178 0.000 0.782 171 S HN 0.203 nan 8.310 nan 0.000 0.520 172 S N 0.862 116.637 115.700 0.125 0.000 2.525 172 S HA 0.466 4.939 4.470 0.004 0.000 0.278 172 S C 0.702 175.340 174.600 0.064 0.000 1.234 172 S CA -0.663 57.634 58.200 0.161 0.000 1.058 172 S CB 1.096 64.459 63.200 0.272 0.000 0.983 172 S HN 0.373 nan 8.310 nan 0.000 0.495 173 S N 3.559 119.238 115.700 -0.035 0.000 2.558 173 S HA 0.257 4.730 4.470 0.004 0.000 0.217 173 S C -0.448 173.805 174.600 -0.579 0.000 0.975 173 S CA 0.204 58.199 58.200 -0.340 0.000 0.912 173 S CB -0.202 62.682 63.200 -0.527 0.000 0.776 173 S HN 0.637 nan 8.310 nan 0.000 0.526 174 F N 0.368 120.366 119.950 0.079 0.000 2.561 174 F HA 0.497 5.025 4.527 0.001 0.000 0.321 174 F C 0.046 175.907 175.800 0.102 0.000 1.065 174 F CA -1.659 56.351 58.000 0.017 0.000 0.934 174 F CB 0.789 39.695 39.000 -0.157 0.000 1.215 174 F HN -0.095 nan 8.300 nan 0.000 0.471 175 I N 4.077 124.789 120.570 0.236 0.000 2.710 175 I HA 0.075 4.248 4.170 0.004 0.000 0.286 175 I C -0.718 175.552 176.117 0.255 0.000 1.181 175 I CA 0.058 61.468 61.300 0.183 0.000 1.430 175 I CB 0.184 38.253 38.000 0.115 0.000 1.367 175 I HN 0.276 nan 8.210 nan 0.000 0.577 176 I N 7.817 128.517 120.570 0.216 0.000 2.337 176 I HA 0.139 4.312 4.170 0.004 0.000 0.285 176 I C 0.791 176.993 176.117 0.141 0.000 1.041 176 I CA -0.270 61.161 61.300 0.219 0.000 1.199 176 I CB 0.460 38.561 38.000 0.168 0.000 1.370 176 I HN 0.601 nan 8.210 nan 0.000 0.470 177 T N 2.762 117.398 114.554 0.136 0.000 2.754 177 T HA 0.141 4.493 4.350 0.004 0.000 0.286 177 T C 1.181 175.902 174.700 0.035 0.000 0.997 177 T CA -0.407 61.735 62.100 0.069 0.000 0.982 177 T CB 0.743 69.637 68.868 0.043 0.000 1.027 177 T HN 0.654 nan 8.240 nan 0.000 0.529 178 Q N 0.487 120.279 119.800 -0.014 0.000 2.500 178 Q HA -0.022 4.321 4.340 0.004 0.000 0.213 178 Q C 0.857 176.808 176.000 -0.081 0.000 0.974 178 Q CA 0.892 56.669 55.803 -0.044 0.000 0.918 178 Q CB -0.340 28.358 28.738 -0.068 0.000 0.980 178 Q HN 0.553 nan 8.270 nan 0.000 0.505 179 N N 0.222 118.866 118.700 -0.093 0.000 2.251 179 N HA 0.243 4.985 4.740 0.004 0.000 0.217 179 N C -0.434 175.137 175.510 0.102 0.000 1.124 179 N CA 0.340 53.349 53.050 -0.069 0.000 0.843 179 N CB 0.457 38.833 38.487 -0.186 0.000 1.024 179 N HN 0.369 nan 8.380 nan 0.000 0.501 180 M N 0.021 119.686 119.600 0.109 0.000 2.631 180 M HA 0.543 5.026 4.480 0.004 0.000 0.288 180 M C -1.227 175.186 176.300 0.187 0.000 1.260 180 M CA -1.109 54.263 55.300 0.120 0.000 0.842 180 M CB 2.597 35.259 32.600 0.104 0.000 1.743 180 M HN -0.067 nan 8.290 nan 0.000 0.461 181 F N -1.397 118.564 119.950 0.018 0.000 2.668 181 F HA 0.821 5.351 4.527 0.005 0.000 0.309 181 F C -1.724 174.082 175.800 0.010 0.000 1.117 181 F CA -1.215 56.782 58.000 -0.004 0.000 0.951 181 F CB 0.835 39.825 39.000 -0.017 0.000 1.323 181 F HN 0.588 nan 8.300 nan 0.000 0.451 182 c N 2.324 121.016 118.600 0.153 0.000 2.366 182 c HA 0.991 5.564 4.570 0.004 0.000 0.345 182 c C 0.164 174.326 174.090 0.121 0.000 1.209 182 c CA 0.240 56.588 56.329 0.031 0.000 2.050 182 c CB 0.498 42.954 42.510 -0.090 0.000 2.359 182 c HN 1.119 nan 8.230 nan 0.000 0.527 183 A N 1.849 124.737 122.820 0.114 0.000 2.604 183 A HA 0.941 5.263 4.320 0.004 0.000 0.295 183 A C -0.183 177.513 177.584 0.187 0.000 1.067 183 A CA 0.396 52.485 52.037 0.087 0.000 0.683 183 A CB 1.058 20.017 19.000 -0.068 0.000 1.281 183 A HN 2.241 nan 8.150 nan 0.000 0.407 184 G N -0.179 108.704 108.800 0.138 0.000 2.250 184 G HA2 0.326 4.289 3.960 0.004 0.000 0.196 184 G HA3 0.326 4.289 3.960 0.004 0.000 0.196 184 G C 1.100 176.142 174.900 0.237 0.000 1.308 184 G CA 0.778 45.995 45.100 0.194 0.000 1.207 184 G HN 2.265 nan 8.290 nan 0.000 0.505 185 T N -0.498 114.045 114.554 -0.018 0.000 2.814 185 T HA -0.266 4.087 4.350 0.004 0.000 0.264 185 T C 1.262 175.962 174.700 0.000 0.000 1.050 185 T CA 2.439 64.527 62.100 -0.019 0.000 1.147 185 T CB -0.435 68.429 68.868 -0.007 0.000 0.833 185 T HN 0.801 nan 8.240 nan 0.000 0.498 186 K N 1.639 122.050 120.400 0.018 0.000 2.511 186 K HA -0.043 4.280 4.320 0.004 0.000 0.280 186 K C 0.149 176.762 176.600 0.022 0.000 1.008 186 K CA -0.047 56.254 56.287 0.024 0.000 1.050 186 K CB 0.314 32.833 32.500 0.033 0.000 0.889 186 K HN 0.209 nan 8.250 nan 0.000 0.484 187 Q N 3.934 123.749 119.800 0.025 0.000 3.159 187 Q HA 0.064 4.407 4.340 0.004 0.000 0.280 187 Q C -0.956 175.059 176.000 0.026 0.000 1.403 187 Q CA 0.664 56.484 55.803 0.030 0.000 0.957 187 Q CB -0.051 28.714 28.738 0.045 0.000 1.729 187 Q HN 0.510 nan 8.270 nan 0.000 0.551 188 E N 0.826 121.041 120.200 0.024 0.000 2.290 188 E HA 0.481 4.833 4.350 0.004 0.000 0.274 188 E C -1.309 175.310 176.600 0.031 0.000 0.889 188 E CA -0.473 55.938 56.400 0.019 0.000 0.760 188 E CB 1.846 31.559 29.700 0.021 0.000 1.206 188 E HN 0.126 nan 8.360 nan 0.000 0.419 189 D N 0.481 120.895 120.400 0.024 0.000 2.808 189 D HA 0.409 5.051 4.640 0.004 0.000 0.294 189 D C -1.547 174.768 176.300 0.025 0.000 1.278 189 D CA -0.304 53.720 54.000 0.040 0.000 0.756 189 D CB 1.044 41.860 40.800 0.026 0.000 1.271 189 D HN 0.445 nan 8.370 nan 0.000 0.425 190 A N -0.167 122.669 122.820 0.028 0.000 2.249 190 A HA 0.788 5.110 4.320 0.004 0.000 0.281 190 A C -0.001 177.575 177.584 -0.014 0.000 1.127 190 A CA 0.034 52.075 52.037 0.008 0.000 0.833 190 A CB 0.623 19.617 19.000 -0.010 0.000 1.140 190 A HN 0.804 nan 8.150 nan 0.000 0.502 191 c N -2.316 116.281 118.600 -0.005 0.000 3.284 191 c HA 0.483 5.055 4.570 0.004 0.000 0.348 191 c C -0.481 173.630 174.090 0.035 0.000 1.448 191 c CA -0.550 55.785 56.329 0.010 0.000 1.223 191 c CB 0.753 43.271 42.510 0.014 0.000 1.588 191 c HN 1.064 nan 8.230 nan 0.000 0.451 192 Q N 0.598 120.430 119.800 0.053 0.000 2.308 192 Q HA 0.367 4.710 4.340 0.004 0.000 0.313 192 Q C 1.105 177.157 176.000 0.086 0.000 1.075 192 Q CA 2.337 58.189 55.803 0.081 0.000 0.995 192 Q CB 0.120 28.906 28.738 0.079 0.000 1.107 192 Q HN 1.580 nan 8.270 nan 0.000 0.380 193 G N 3.482 112.343 108.800 0.101 0.000 2.339 193 G HA2 -0.210 3.752 3.960 0.004 0.000 0.209 193 G HA3 -0.210 3.752 3.960 0.004 0.000 0.209 193 G C 0.459 175.401 174.900 0.070 0.000 1.015 193 G CA 0.159 45.315 45.100 0.093 0.000 0.635 193 G HN 0.698 nan 8.290 nan 0.000 0.499 194 D N 1.375 121.813 120.400 0.062 0.000 2.333 194 D HA 0.195 4.837 4.640 0.004 0.000 0.208 194 D C 1.315 177.640 176.300 0.042 0.000 0.984 194 D CA 0.771 54.800 54.000 0.050 0.000 0.873 194 D CB 0.095 40.917 40.800 0.037 0.000 0.935 194 D HN 0.373 nan 8.370 nan 0.000 0.521 195 S N -0.373 115.361 115.700 0.058 0.000 2.558 195 S HA 0.275 4.747 4.470 0.004 0.000 0.293 195 S C 1.573 176.157 174.600 -0.027 0.000 1.292 195 S CA 0.768 59.011 58.200 0.072 0.000 1.063 195 S CB 0.888 64.219 63.200 0.218 0.000 0.831 195 S HN 0.471 nan 8.310 nan 0.000 0.499 196 G N 2.092 110.876 108.800 -0.027 0.000 2.199 196 G HA2 -0.197 3.766 3.960 0.004 0.000 0.254 196 G HA3 -0.197 3.766 3.960 0.004 0.000 0.254 196 G C 0.450 175.358 174.900 0.013 0.000 0.982 196 G CA 0.002 45.064 45.100 -0.063 0.000 0.632 196 G HN 1.125 nan 8.290 nan 0.000 0.529 197 G N 0.324 109.154 108.800 0.050 0.000 2.653 197 G HA2 0.585 4.547 3.960 0.004 0.000 0.265 197 G HA3 0.585 4.547 3.960 0.004 0.000 0.265 197 G C -2.255 172.740 174.900 0.158 0.000 1.237 197 G CA -0.421 44.737 45.100 0.097 0.000 0.946 197 G HN 0.298 nan 8.290 nan 0.000 0.522 198 P HA 0.179 nan 4.420 nan 0.000 0.284 198 P C -0.823 176.613 177.300 0.226 0.000 1.253 198 P CA -0.137 63.087 63.100 0.207 0.000 0.800 198 P CB 1.017 32.861 31.700 0.241 0.000 0.961 199 H N 3.175 122.327 119.070 0.137 0.000 2.800 199 H HA 0.452 5.011 4.556 0.005 0.000 0.322 199 H C -1.261 174.105 175.328 0.063 0.000 0.979 199 H CA -0.704 55.386 56.048 0.069 0.000 1.277 199 H CB 0.952 30.705 29.762 -0.016 0.000 1.484 199 H HN 0.203 nan 8.280 nan 0.000 0.512 200 V N 2.696 122.538 119.914 -0.119 0.000 2.960 200 V HA 0.717 4.840 4.120 0.004 0.000 0.315 200 V C -0.302 175.795 176.094 0.004 0.000 1.087 200 V CA -0.743 61.556 62.300 -0.001 0.000 0.982 200 V CB 1.924 33.688 31.823 -0.098 0.000 1.039 200 V HN 0.702 nan 8.190 nan 0.000 0.437 201 T N 2.757 117.389 114.554 0.129 0.000 2.841 201 T HA 0.514 4.867 4.350 0.004 0.000 0.285 201 T C -0.365 174.397 174.700 0.104 0.000 0.991 201 T CA -0.446 61.733 62.100 0.131 0.000 0.966 201 T CB 1.345 70.330 68.868 0.194 0.000 0.962 201 T HN 0.956 nan 8.240 nan 0.000 0.438 202 R N 2.671 123.134 120.500 -0.062 0.000 2.390 202 R HA 0.541 4.884 4.340 0.004 0.000 0.291 202 R C -1.461 174.850 176.300 0.017 0.000 1.070 202 R CA -0.392 55.495 56.100 -0.354 0.000 1.014 202 R CB 0.403 30.317 30.300 -0.643 0.000 1.007 202 R HN 0.572 nan 8.270 nan 0.000 0.466 203 F N 4.547 124.472 119.950 -0.043 0.000 2.671 203 F HA 0.254 4.784 4.527 0.004 0.000 0.332 203 F C -0.662 175.201 175.800 0.105 0.000 1.189 203 F CA -0.668 57.391 58.000 0.098 0.000 0.988 203 F CB 1.079 40.244 39.000 0.275 0.000 1.258 203 F HN 0.724 nan 8.300 nan 0.000 0.471 204 K N 5.478 125.636 120.400 -0.403 0.000 3.148 204 K HA -0.248 4.075 4.320 0.004 0.000 0.267 204 K C -0.334 176.220 176.600 -0.077 0.000 0.996 204 K CA 1.153 57.292 56.287 -0.245 0.000 0.737 204 K CB -1.042 31.329 32.500 -0.216 0.000 1.308 204 K HN 0.894 nan 8.250 nan 0.000 0.470 205 D N -2.232 118.103 120.400 -0.107 0.000 3.079 205 D HA -0.134 4.508 4.640 0.004 0.000 0.214 205 D C -0.412 175.884 176.300 -0.005 0.000 1.145 205 D CA 1.924 55.896 54.000 -0.047 0.000 0.958 205 D CB -1.017 39.797 40.800 0.023 0.000 1.117 205 D HN 0.450 nan 8.370 nan 0.000 0.416 206 T N 0.469 114.985 114.554 -0.063 0.000 2.807 206 T HA 0.482 4.835 4.350 0.004 0.000 0.279 206 T C -0.317 174.216 174.700 -0.278 0.000 0.993 206 T CA -0.465 61.588 62.100 -0.079 0.000 0.970 206 T CB 1.214 70.045 68.868 -0.060 0.000 0.950 206 T HN -0.105 nan 8.240 nan 0.000 0.441 207 Y N 1.974 122.066 120.300 -0.346 0.000 2.330 207 Y HA 0.593 5.146 4.550 0.004 0.000 0.336 207 Y C -0.311 175.173 175.900 -0.695 0.000 1.036 207 Y CA -1.201 56.650 58.100 -0.415 0.000 1.125 207 Y CB 0.723 38.839 38.460 -0.574 0.000 1.194 207 Y HN 0.536 nan 8.280 nan 0.000 0.469 208 F N 1.375 121.298 119.950 -0.046 0.000 2.495 208 F HA 0.496 5.025 4.527 0.004 0.000 0.327 208 F C -0.320 175.453 175.800 -0.045 0.000 1.103 208 F CA -1.388 56.594 58.000 -0.029 0.000 0.949 208 F CB 1.256 40.302 39.000 0.077 0.000 1.142 208 F HN 0.058 nan 8.300 nan 0.000 0.457 209 V N 2.256 122.238 119.914 0.113 0.000 2.485 209 V HA 0.087 4.210 4.120 0.004 0.000 0.287 209 V C 0.664 176.878 176.094 0.201 0.000 1.022 209 V CA 0.704 63.069 62.300 0.109 0.000 1.067 209 V CB 0.355 32.240 31.823 0.103 0.000 0.967 209 V HN 1.046 nan 8.190 nan 0.000 0.479 210 T N 0.489 115.201 114.554 0.264 0.000 2.975 210 T HA 0.492 4.845 4.350 0.004 0.000 0.261 210 T C 0.577 175.459 174.700 0.303 0.000 0.984 210 T CA 0.380 62.631 62.100 0.251 0.000 0.911 210 T CB 0.816 69.854 68.868 0.283 0.000 1.127 210 T HN 1.012 nan 8.240 nan 0.000 0.514 211 G N 0.576 109.596 108.800 0.367 0.000 2.608 211 G HA2 0.646 4.608 3.960 0.004 0.000 0.291 211 G HA3 0.646 4.608 3.960 0.004 0.000 0.291 211 G C -2.164 172.928 174.900 0.319 0.000 1.425 211 G CA -0.971 44.342 45.100 0.355 0.000 0.787 211 G HN 0.300 nan 8.290 nan 0.000 0.484 212 I N 0.566 121.301 120.570 0.274 0.000 2.498 212 I HA 0.306 4.479 4.170 0.004 0.000 0.290 212 I C 0.035 176.277 176.117 0.209 0.000 1.032 212 I CA -1.122 60.308 61.300 0.217 0.000 1.073 212 I CB 2.315 40.384 38.000 0.116 0.000 1.251 212 I HN 0.191 nan 8.210 nan 0.000 0.426 213 V N 5.027 125.052 119.914 0.184 0.000 2.493 213 V HA -0.029 4.094 4.120 0.004 0.000 0.292 213 V C 0.861 176.929 176.094 -0.044 0.000 1.016 213 V CA 0.719 62.986 62.300 -0.056 0.000 1.097 213 V CB 0.794 32.615 31.823 -0.003 0.000 0.947 213 V HN 0.973 nan 8.190 nan 0.000 0.479 214 S N 5.039 120.639 115.700 -0.166 0.000 2.942 214 S HA 0.359 4.832 4.470 0.004 0.000 0.220 214 S C 0.070 174.822 174.600 0.252 0.000 0.945 214 S CA 0.144 58.423 58.200 0.132 0.000 0.851 214 S CB 0.453 63.739 63.200 0.143 0.000 0.820 214 S HN 0.890 nan 8.310 nan 0.000 0.624 215 W N -0.455 120.757 121.300 -0.146 0.000 2.826 215 W HA 0.621 5.288 4.660 0.012 0.000 0.410 215 W C -0.665 175.735 176.519 -0.198 0.000 1.128 215 W CA -0.509 56.727 57.345 -0.182 0.000 1.176 215 W CB 0.342 29.633 29.460 -0.281 0.000 1.475 215 W HN 0.561 nan 8.180 nan 0.000 0.588 216 G N 0.319 109.232 108.800 0.188 0.000 2.519 216 G HA2 0.405 4.367 3.960 0.004 0.000 0.292 216 G HA3 0.405 4.367 3.960 0.004 0.000 0.292 216 G C -1.752 173.289 174.900 0.236 0.000 1.507 216 G CA -0.885 44.240 45.100 0.041 0.000 0.806 216 G HN 0.468 nan 8.290 nan 0.000 0.523 220 c N -0.035 118.581 118.600 0.027 0.000 2.397 220 c HA 0.745 5.317 4.570 0.004 0.000 0.325 220 c C 1.114 175.214 174.090 0.016 0.000 1.201 220 c CA 0.710 57.049 56.329 0.017 0.000 1.377 220 c CB 0.104 42.628 42.510 0.024 0.000 2.038 220 c HN 2.481 nan 8.230 nan 0.000 0.457 221 A N 2.643 125.465 122.820 0.003 0.000 2.899 221 A HA -0.216 4.107 4.320 0.004 0.000 0.257 221 A C 1.254 178.830 177.584 -0.013 0.000 1.335 221 A CA 1.617 53.655 52.037 0.002 0.000 0.924 221 A CB -1.628 17.384 19.000 0.021 0.000 1.105 221 A HN 0.932 nan 8.150 nan 0.000 0.765 222 R N -1.023 119.463 120.500 -0.024 0.000 0.865 222 R HA 0.302 4.645 4.340 0.004 0.000 0.047 222 R C 2.014 178.267 176.300 -0.077 0.000 0.427 222 R CA 0.581 56.660 56.100 -0.035 0.000 2.156 222 R CB -0.649 29.637 30.300 -0.024 0.000 0.472 222 R HN 1.440 nan 8.270 nan 0.000 0.800 223 G N 1.026 109.707 108.800 -0.198 0.000 2.340 223 G HA2 -0.313 3.649 3.960 0.004 0.000 0.302 223 G HA3 -0.313 3.649 3.960 0.004 0.000 0.302 223 G C -0.086 174.601 174.900 -0.355 0.000 1.027 223 G CA 1.335 46.296 45.100 -0.231 0.000 0.695 223 G HN 0.188 nan 8.290 nan 0.000 0.541 224 K N -1.126 119.019 120.400 -0.424 0.000 2.328 224 K HA 0.694 5.016 4.320 0.004 0.000 0.246 224 K C -0.855 175.418 176.600 -0.546 0.000 0.955 224 K CA -0.768 55.295 56.287 -0.374 0.000 0.817 224 K CB 1.734 34.154 32.500 -0.133 0.000 1.208 224 K HN 0.127 nan 8.250 nan 0.000 0.432 225 Y N -1.298 118.983 120.300 -0.031 0.000 2.662 225 Y HA 0.516 5.068 4.550 0.004 0.000 0.335 225 Y C 0.909 176.730 175.900 -0.132 0.000 1.066 225 Y CA -1.089 56.983 58.100 -0.048 0.000 1.116 225 Y CB 1.380 39.823 38.460 -0.027 0.000 1.308 225 Y HN 0.670 nan 8.280 nan 0.000 0.502 226 G N 1.473 110.323 108.800 0.084 0.000 2.353 226 G HA2 0.520 4.483 3.960 0.004 0.000 0.284 226 G HA3 0.520 4.483 3.960 0.004 0.000 0.284 226 G C -0.965 173.723 174.900 -0.354 0.000 1.172 226 G CA -0.383 44.614 45.100 -0.171 0.000 0.854 226 G HN 0.315 nan 8.290 nan 0.000 0.485 227 I N 2.060 122.164 120.570 -0.777 0.000 2.336 227 I HA 0.358 4.531 4.170 0.004 0.000 0.292 227 I C -0.826 174.749 176.117 -0.903 0.000 0.991 227 I CA -1.213 59.545 61.300 -0.902 0.000 1.227 227 I CB 0.752 37.724 38.000 -1.714 0.000 1.366 227 I HN 0.342 nan 8.210 nan 0.000 0.466 228 Y N 2.810 122.671 120.300 -0.731 0.000 2.485 228 Y HA 0.400 4.953 4.550 0.005 0.000 0.345 228 Y C 0.873 176.488 175.900 -0.475 0.000 0.998 228 Y CA -0.956 56.746 58.100 -0.663 0.000 1.059 228 Y CB 1.462 39.281 38.460 -1.068 0.000 1.234 228 Y HN 0.409 nan 8.280 nan 0.000 0.461 229 T N 2.354 116.901 114.554 -0.011 0.000 2.901 229 T HA 0.073 4.425 4.350 0.004 0.000 0.301 229 T C 0.029 174.888 174.700 0.265 0.000 1.012 229 T CA -0.543 61.628 62.100 0.117 0.000 1.135 229 T CB 0.168 69.089 68.868 0.088 0.000 0.936 229 T HN 0.389 nan 8.240 nan 0.000 0.539 230 K N 3.914 124.536 120.400 0.370 0.000 2.171 230 K HA 0.187 4.509 4.320 0.004 0.000 0.274 230 K C 1.096 177.914 176.600 0.363 0.000 1.110 230 K CA -0.328 56.218 56.287 0.432 0.000 0.952 230 K CB -0.118 32.543 32.500 0.269 0.000 1.309 230 K HN 0.381 nan 8.250 nan 0.000 0.414 231 V N 2.786 122.911 119.914 0.351 0.000 2.324 231 V HA -0.307 3.816 4.120 0.004 0.000 0.250 231 V C 2.264 178.503 176.094 0.240 0.000 1.060 231 V CA 2.466 64.965 62.300 0.332 0.000 1.042 231 V CB -0.828 31.152 31.823 0.262 0.000 0.650 231 V HN 0.949 nan 8.190 nan 0.000 0.450 232 T N -1.177 113.442 114.554 0.108 0.000 2.946 232 T HA -0.117 4.236 4.350 0.004 0.000 0.271 232 T C 1.619 176.302 174.700 -0.028 0.000 1.104 232 T CA 1.329 63.444 62.100 0.026 0.000 1.114 232 T CB -0.378 68.452 68.868 -0.063 0.000 0.867 232 T HN 0.515 nan 8.240 nan 0.000 0.513 233 A N -0.143 122.607 122.820 -0.115 0.000 2.218 233 A HA 0.492 4.815 4.320 0.004 0.000 0.209 233 A C 1.146 178.399 177.584 -0.553 0.000 1.168 233 A CA -0.055 51.746 52.037 -0.394 0.000 0.804 233 A CB -0.410 18.206 19.000 -0.641 0.000 0.834 233 A HN 0.545 nan 8.150 nan 0.000 0.482 234 F N -1.134 118.884 119.950 0.114 0.000 2.724 234 F HA 0.329 4.859 4.527 0.004 0.000 0.310 234 F C 1.275 177.249 175.800 0.290 0.000 1.107 234 F CA -0.441 57.690 58.000 0.218 0.000 1.218 234 F CB -0.085 39.019 39.000 0.172 0.000 1.042 234 F HN 0.032 nan 8.300 nan 0.000 0.540 235 L N 0.073 121.477 121.223 0.302 0.000 2.012 235 L HA -0.254 4.089 4.340 0.004 0.000 0.210 235 L C 2.360 179.363 176.870 0.221 0.000 1.073 235 L CA 1.702 56.685 54.840 0.237 0.000 0.748 235 L CB -0.478 41.669 42.059 0.146 0.000 0.891 235 L HN 0.121 nan 8.230 nan 0.000 0.431 236 K N -1.097 119.426 120.400 0.205 0.000 2.057 236 K HA -0.247 4.076 4.320 0.004 0.000 0.207 236 K C 1.925 178.650 176.600 0.209 0.000 1.049 236 K CA 1.865 58.252 56.287 0.165 0.000 0.931 236 K CB -0.338 32.249 32.500 0.144 0.000 0.714 236 K HN 0.303 nan 8.250 nan 0.000 0.440 237 W N 1.778 123.171 121.300 0.156 0.000 2.358 237 W HA -0.154 4.509 4.660 0.005 0.000 0.303 237 W C 1.568 178.152 176.519 0.107 0.000 1.208 237 W CA 1.361 58.806 57.345 0.167 0.000 1.274 237 W CB -0.146 29.517 29.460 0.339 0.000 1.138 237 W HN -0.070 nan 8.180 nan 0.000 0.515 238 I N 0.420 121.204 120.570 0.356 0.000 2.226 238 I HA -0.321 3.852 4.170 0.004 0.000 0.245 238 I C 2.161 178.211 176.117 -0.112 0.000 1.100 238 I CA 1.734 63.106 61.300 0.120 0.000 1.374 238 I CB -0.642 37.515 38.000 0.262 0.000 1.057 238 I HN -0.071 nan 8.210 nan 0.000 0.413 239 D N 0.733 121.110 120.400 -0.038 0.000 2.097 239 D HA -0.160 4.483 4.640 0.004 0.000 0.195 239 D C 2.329 178.528 176.300 -0.168 0.000 0.989 239 D CA 1.213 55.162 54.000 -0.085 0.000 0.827 239 D CB -0.209 40.581 40.800 -0.018 0.000 0.966 239 D HN 0.295 nan 8.370 nan 0.000 0.456 240 R N 0.596 120.987 120.500 -0.183 0.000 2.080 240 R HA -0.085 4.257 4.340 0.004 0.000 0.236 240 R C 2.543 178.644 176.300 -0.330 0.000 1.137 240 R CA 1.392 57.356 56.100 -0.227 0.000 0.943 240 R CB -0.282 29.875 30.300 -0.239 0.000 0.846 240 R HN 0.037 nan 8.270 nan 0.000 0.431 241 S N 0.729 116.117 115.700 -0.520 0.000 2.383 241 S HA -0.150 4.323 4.470 0.004 0.000 0.229 241 S C 1.893 176.202 174.600 -0.485 0.000 1.030 241 S CA 1.426 59.295 58.200 -0.552 0.000 1.002 241 S CB -0.091 62.629 63.200 -0.800 0.000 0.829 241 S HN 0.284 nan 8.310 nan 0.000 0.467 242 M N 0.292 119.529 119.600 -0.604 0.000 2.388 242 M HA 0.059 4.541 4.480 0.004 0.000 0.265 242 M C 2.093 178.175 176.300 -0.362 0.000 1.088 242 M CA 0.885 55.612 55.300 -0.956 0.000 1.134 242 M CB -0.147 31.978 32.600 -0.793 0.000 1.384 242 M HN 0.018 nan 8.290 nan 0.000 0.447 243 K N 0.330 120.600 120.400 -0.216 0.000 2.217 243 K HA -0.064 4.259 4.320 0.004 0.000 0.202 243 K C 1.434 177.998 176.600 -0.059 0.000 1.051 243 K CA 1.734 57.965 56.287 -0.094 0.000 0.952 243 K CB 0.082 32.530 32.500 -0.086 0.000 0.736 243 K HN 0.502 nan 8.250 nan 0.000 0.453 244 T N -5.413 109.089 114.554 -0.087 0.000 3.482 244 T HA 0.547 4.899 4.350 0.004 0.000 0.195 244 T C 0.372 175.061 174.700 -0.017 0.000 0.940 244 T CA 0.063 62.136 62.100 -0.045 0.000 1.044 244 T CB 0.257 69.086 68.868 -0.065 0.000 1.209 244 T HN 0.131 nan 8.240 nan 0.000 0.318 245 R N 0.000 120.452 120.500 -0.081 0.000 2.786 245 R HA 0.000 4.343 4.340 0.004 0.000 0.208 245 R CA 0.000 nan 56.100 nan 0.000 0.921 245 R CB 0.000 nan 30.300 nan 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535