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 2ei8_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMK 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 0.000 176.132 176.117 0.025 0.000 1.063 16 I CA 0.000 61.311 61.300 0.018 0.000 1.566 16 I CB 0.000 37.997 38.000 -0.004 0.000 1.214 17 V N 5.049 124.986 119.914 0.038 0.000 2.364 17 V HA 0.832 4.946 4.120 -0.009 0.000 0.272 17 V C 0.933 177.052 176.094 0.042 0.000 1.036 17 V CA 0.728 63.059 62.300 0.052 0.000 0.880 17 V CB 0.595 32.455 31.823 0.061 0.000 0.991 17 V HN 1.211 nan 8.190 nan 0.000 0.460 18 G N 4.022 112.845 108.800 0.038 0.000 2.542 18 G HA2 0.327 4.282 3.960 -0.009 0.000 0.235 18 G HA3 0.327 4.282 3.960 -0.009 0.000 0.235 18 G C 0.571 175.480 174.900 0.016 0.000 1.286 18 G CA -0.287 44.830 45.100 0.027 0.000 0.904 18 G HN 2.307 nan 8.290 nan 0.000 0.577 19 G N -1.729 107.079 108.800 0.013 0.000 2.601 19 G HA2 0.258 4.213 3.960 -0.009 0.000 0.261 19 G HA3 0.258 4.213 3.960 -0.009 0.000 0.261 19 G C -0.186 174.711 174.900 -0.004 0.000 1.289 19 G CA 1.707 46.810 45.100 0.004 0.000 0.920 19 G HN 1.837 nan 8.290 nan 0.000 0.571 20 Q N -0.186 119.604 119.800 -0.016 0.000 2.495 20 Q HA 0.582 4.917 4.340 -0.009 0.000 0.287 20 Q C -0.256 175.716 176.000 -0.047 0.000 1.078 20 Q CA -0.710 55.079 55.803 -0.024 0.000 0.793 20 Q CB 1.374 30.101 28.738 -0.020 0.000 1.459 20 Q HN 0.739 nan 8.270 nan 0.000 0.422 21 E N 0.035 120.205 120.200 -0.051 0.000 2.398 21 E HA 0.116 4.461 4.350 -0.009 0.000 0.263 21 E C -0.621 175.925 176.600 -0.091 0.000 1.046 21 E CA -0.104 56.249 56.400 -0.077 0.000 0.908 21 E CB 0.530 30.192 29.700 -0.063 0.000 0.963 21 E HN 0.410 nan 8.360 nan 0.000 0.431 22 c N 4.222 122.743 118.600 -0.131 0.000 2.627 22 c HA 0.102 4.667 4.570 -0.009 0.000 0.404 22 c C 0.732 174.751 174.090 -0.118 0.000 1.340 22 c CA -0.653 55.590 56.329 -0.143 0.000 1.758 22 c CB -0.835 41.555 42.510 -0.200 0.000 2.501 22 c HN 0.495 nan 8.230 nan 0.000 0.588 23 K N 1.745 122.084 120.400 -0.101 0.000 2.127 23 K HA 0.211 4.526 4.320 -0.009 0.000 0.240 23 K C -0.050 176.492 176.600 -0.098 0.000 1.024 23 K CA -0.523 55.715 56.287 -0.081 0.000 0.918 23 K CB 0.398 32.862 32.500 -0.060 0.000 1.108 23 K HN 0.596 nan 8.250 nan 0.000 0.485 24 D N -0.040 120.314 120.400 -0.076 0.000 2.487 24 D HA 0.105 4.739 4.640 -0.009 0.000 0.243 24 D C 1.037 177.274 176.300 -0.106 0.000 1.154 24 D CA 1.872 55.824 54.000 -0.080 0.000 0.876 24 D CB 0.112 40.880 40.800 -0.054 0.000 1.161 24 D HN 0.668 nan 8.370 nan 0.000 0.478 25 G N 3.513 112.229 108.800 -0.139 0.000 2.179 25 G HA2 -0.349 3.605 3.960 -0.009 0.000 0.260 25 G HA3 -0.349 3.605 3.960 -0.009 0.000 0.260 25 G C 1.016 175.754 174.900 -0.271 0.000 0.977 25 G CA 0.577 45.570 45.100 -0.178 0.000 0.641 25 G HN 0.598 nan 8.290 nan 0.000 0.533 26 E N -1.047 118.989 120.200 -0.274 0.000 2.216 26 E HA 0.113 4.458 4.350 -0.009 0.000 0.192 26 E C 0.846 177.109 176.600 -0.562 0.000 0.988 26 E CA 1.083 57.288 56.400 -0.324 0.000 0.834 26 E CB 0.110 29.688 29.700 -0.204 0.000 0.772 26 E HN 0.521 nan 8.360 nan 0.000 0.479 27 c N 1.318 119.531 118.600 -0.644 0.000 3.206 27 c HA 0.215 4.780 4.570 -0.009 0.000 0.206 27 c C -1.636 171.831 174.090 -1.039 0.000 1.836 27 c CA -0.993 54.802 56.329 -0.890 0.000 1.382 27 c CB 0.203 42.454 42.510 -0.432 0.000 2.405 27 c HN 0.286 nan 8.230 nan 0.000 0.516 28 P HA -0.073 nan 4.420 nan 0.000 0.226 28 P C 0.838 177.856 177.300 -0.471 0.000 1.153 28 P CA 1.175 63.869 63.100 -0.677 0.000 0.777 28 P CB -0.019 31.352 31.700 -0.547 0.000 0.794 29 W N -0.500 120.753 121.300 -0.079 0.000 3.139 29 W HA 0.350 5.005 4.660 -0.009 0.000 0.260 29 W C 0.693 177.212 176.519 -0.001 0.000 1.312 29 W CA -0.615 56.702 57.345 -0.047 0.000 1.606 29 W CB -1.614 27.817 29.460 -0.049 0.000 1.118 29 W HN -0.122 nan 8.180 nan 0.000 0.675 30 Q N 2.450 122.232 119.800 -0.030 0.000 2.274 30 Q HA 0.405 4.739 4.340 -0.009 0.000 0.280 30 Q C -0.233 175.829 176.000 0.103 0.000 1.047 30 Q CA 0.363 56.214 55.803 0.079 0.000 0.907 30 Q CB 0.808 29.549 28.738 0.004 0.000 1.171 30 Q HN 0.260 nan 8.270 nan 0.000 0.381 31 A N 3.919 126.814 122.820 0.126 0.000 2.330 31 A HA 0.762 5.077 4.320 -0.009 0.000 0.329 31 A C -1.679 175.953 177.584 0.080 0.000 1.135 31 A CA -0.755 51.340 52.037 0.095 0.000 0.817 31 A CB 1.222 20.271 19.000 0.081 0.000 1.269 31 A HN 0.688 nan 8.150 nan 0.000 0.469 32 L N 1.544 122.776 121.223 0.014 0.000 2.376 32 L HA 0.546 4.880 4.340 -0.009 0.000 0.275 32 L C -1.139 175.627 176.870 -0.173 0.000 0.987 32 L CA -0.246 54.537 54.840 -0.096 0.000 0.828 32 L CB 1.321 43.242 42.059 -0.229 0.000 1.249 32 L HN 0.624 nan 8.230 nan 0.000 0.409 33 L N 6.439 127.454 121.223 -0.347 0.000 2.305 33 L HA 0.493 4.827 4.340 -0.009 0.000 0.281 33 L C -0.058 176.471 176.870 -0.568 0.000 1.085 33 L CA -0.453 54.101 54.840 -0.475 0.000 0.813 33 L CB 0.906 42.396 42.059 -0.949 0.000 1.157 33 L HN 0.643 nan 8.230 nan 0.000 0.436 34 I N 0.184 120.700 120.570 -0.091 0.000 2.569 34 I HA 0.508 4.672 4.170 -0.009 0.000 0.296 34 I C -0.393 175.956 176.117 0.387 0.000 1.028 34 I CA -0.908 60.442 61.300 0.082 0.000 1.082 34 I CB 1.929 39.943 38.000 0.022 0.000 1.264 34 I HN 0.553 nan 8.210 nan 0.000 0.429 35 N N 3.500 122.454 118.700 0.424 0.000 2.443 35 N HA 0.171 4.906 4.740 -0.009 0.000 0.294 35 N C 0.350 175.960 175.510 0.167 0.000 1.289 35 N CA -0.237 53.006 53.050 0.322 0.000 0.966 35 N CB 0.181 38.778 38.487 0.182 0.000 1.122 35 N HN 0.668 nan 8.380 nan 0.000 0.569 36 E N -1.780 118.481 120.200 0.103 0.000 2.274 36 E HA -0.019 4.326 4.350 -0.009 0.000 0.194 36 E C 1.034 177.661 176.600 0.045 0.000 0.996 36 E CA 1.588 58.025 56.400 0.061 0.000 0.840 36 E CB -0.383 29.340 29.700 0.038 0.000 0.772 36 E HN 0.810 nan 8.360 nan 0.000 0.491 37 E N 1.046 121.275 120.200 0.049 0.000 2.403 37 E HA 0.073 4.418 4.350 -0.009 0.000 0.187 37 E C 0.165 176.784 176.600 0.032 0.000 1.073 37 E CA 0.086 56.507 56.400 0.035 0.000 0.888 37 E CB -0.945 28.774 29.700 0.032 0.000 1.035 37 E HN 0.170 nan 8.360 nan 0.000 0.471 38 N N -0.923 117.800 118.700 0.040 0.000 2.696 38 N HA -0.159 4.576 4.740 -0.009 0.000 0.249 38 N C -0.018 175.498 175.510 0.010 0.000 1.090 38 N CA 1.411 54.475 53.050 0.024 0.000 0.716 38 N CB -1.874 36.614 38.487 0.001 0.000 1.020 38 N HN 1.023 nan 8.380 nan 0.000 0.548 39 E N -0.042 120.184 120.200 0.043 0.000 2.183 39 E HA 0.664 5.008 4.350 -0.009 0.000 0.271 39 E C 0.734 177.363 176.600 0.048 0.000 0.919 39 E CA -0.354 56.063 56.400 0.030 0.000 0.781 39 E CB 0.945 30.677 29.700 0.054 0.000 1.140 39 E HN 0.397 nan 8.360 nan 0.000 0.402 40 G N 0.427 109.197 108.800 -0.049 0.000 2.378 40 G HA2 0.426 4.381 3.960 -0.009 0.000 0.255 40 G HA3 0.426 4.381 3.960 -0.009 0.000 0.255 40 G C 0.325 175.220 174.900 -0.008 0.000 1.270 40 G CA 0.256 45.281 45.100 -0.124 0.000 0.876 40 G HN 1.035 nan 8.290 nan 0.000 0.521 41 F N -0.385 119.537 119.950 -0.047 0.000 2.746 41 F HA 0.602 5.124 4.527 -0.007 0.000 0.313 41 F C 0.381 176.154 175.800 -0.044 0.000 1.095 41 F CA -1.403 56.576 58.000 -0.036 0.000 1.224 41 F CB 0.037 39.008 39.000 -0.047 0.000 1.060 41 F HN 0.480 nan 8.300 nan 0.000 0.584 42 c N 0.171 118.428 118.600 -0.573 0.000 3.306 42 c HA 0.779 5.343 4.570 -0.009 0.000 0.335 42 c C 0.484 174.397 174.090 -0.295 0.000 1.382 42 c CA -0.509 55.605 56.329 -0.358 0.000 1.254 42 c CB 1.248 43.516 42.510 -0.404 0.000 1.555 42 c HN 0.672 nan 8.230 nan 0.000 0.463 43 G N -0.195 108.524 108.800 -0.135 0.000 2.601 43 G HA2 0.830 4.785 3.960 -0.009 0.000 0.317 43 G HA3 0.830 4.785 3.960 -0.009 0.000 0.317 43 G C -0.483 174.391 174.900 -0.042 0.000 1.246 43 G CA 0.129 45.209 45.100 -0.034 0.000 1.012 43 G HN 1.363 nan 8.290 nan 0.000 0.494 44 G N -1.817 107.002 108.800 0.031 0.000 2.660 44 G HA2 0.567 4.522 3.960 -0.009 0.000 0.290 44 G HA3 0.567 4.522 3.960 -0.009 0.000 0.290 44 G C -1.284 173.691 174.900 0.126 0.000 1.432 44 G CA -0.396 44.740 45.100 0.060 0.000 0.807 44 G HN 0.650 nan 8.290 nan 0.000 0.485 45 T N 1.095 115.738 114.554 0.149 0.000 2.807 45 T HA 0.457 4.801 4.350 -0.009 0.000 0.279 45 T C 0.344 175.158 174.700 0.189 0.000 0.993 45 T CA -0.207 62.010 62.100 0.195 0.000 0.970 45 T CB 1.244 70.221 68.868 0.181 0.000 0.950 45 T HN 0.399 nan 8.240 nan 0.000 0.441 46 I N 3.901 124.598 120.570 0.212 0.000 2.587 46 I HA 0.069 4.234 4.170 -0.009 0.000 0.284 46 I C 1.028 177.256 176.117 0.185 0.000 1.134 46 I CA 0.116 61.531 61.300 0.193 0.000 1.410 46 I CB 0.591 38.701 38.000 0.182 0.000 1.392 46 I HN 0.604 nan 8.210 nan 0.000 0.545 47 L N 5.108 126.452 121.223 0.202 0.000 2.425 47 L HA 0.148 4.483 4.340 -0.009 0.000 0.215 47 L C 0.774 177.769 176.870 0.208 0.000 1.065 47 L CA 0.319 55.269 54.840 0.184 0.000 0.842 47 L CB 0.098 42.274 42.059 0.195 0.000 1.033 47 L HN 0.834 nan 8.230 nan 0.000 0.474 48 S N -2.116 113.761 115.700 0.294 0.000 2.683 48 S HA 0.060 4.525 4.470 -0.009 0.000 0.269 48 S C 0.346 175.179 174.600 0.388 0.000 1.165 48 S CA -0.300 58.130 58.200 0.382 0.000 0.840 48 S CB 0.926 64.338 63.200 0.354 0.000 1.169 48 S HN 0.255 nan 8.310 nan 0.000 0.490 49 E N 0.140 120.505 120.200 0.274 0.000 2.204 49 E HA -0.084 4.261 4.350 -0.009 0.000 0.195 49 E C 0.691 177.086 176.600 -0.341 0.000 0.990 49 E CA 1.287 57.558 56.400 -0.215 0.000 0.821 49 E CB -0.491 28.885 29.700 -0.540 0.000 0.750 49 E HN 0.562 nan 8.360 nan 0.000 0.477 50 F N -0.603 119.324 119.950 -0.038 0.000 2.721 50 F HA 0.290 4.811 4.527 -0.009 0.000 0.301 50 F C -0.052 175.481 175.800 -0.446 0.000 1.096 50 F CA -0.053 57.780 58.000 -0.279 0.000 1.308 50 F CB 0.592 39.342 39.000 -0.416 0.000 1.086 50 F HN -0.132 nan 8.300 nan 0.000 0.587 51 Y N 0.290 120.698 120.300 0.179 0.000 2.406 51 Y HA 0.510 5.054 4.550 -0.009 0.000 0.340 51 Y C -0.358 175.613 175.900 0.119 0.000 0.975 51 Y CA -1.379 56.805 58.100 0.141 0.000 1.056 51 Y CB 1.555 40.093 38.460 0.129 0.000 1.210 51 Y HN -0.366 nan 8.280 nan 0.000 0.448 52 I N 4.531 125.259 120.570 0.264 0.000 2.404 52 I HA 0.238 4.403 4.170 -0.009 0.000 0.293 52 I C -0.631 175.612 176.117 0.210 0.000 0.992 52 I CA -0.920 60.499 61.300 0.199 0.000 1.149 52 I CB 1.462 39.550 38.000 0.148 0.000 1.315 52 I HN 0.436 nan 8.210 nan 0.000 0.446 53 L N 6.292 127.627 121.223 0.185 0.000 2.305 53 L HA 0.562 4.896 4.340 -0.009 0.000 0.281 53 L C 0.207 177.148 176.870 0.118 0.000 1.085 53 L CA 0.938 55.880 54.840 0.170 0.000 0.813 53 L CB 1.189 43.353 42.059 0.174 0.000 1.157 53 L HN 0.811 nan 8.230 nan 0.000 0.436 54 T N 3.072 117.674 114.554 0.081 0.000 2.618 54 T HA 0.833 5.178 4.350 -0.009 0.000 0.293 54 T C -1.330 173.337 174.700 -0.055 0.000 1.093 54 T CA -0.060 62.041 62.100 0.002 0.000 1.061 54 T CB 1.135 69.973 68.868 -0.051 0.000 1.498 54 T HN 0.822 nan 8.240 nan 0.000 0.494 55 A N 0.339 123.065 122.820 -0.156 0.000 2.312 55 A HA 0.769 5.084 4.320 -0.009 0.000 0.326 55 A C 1.398 178.764 177.584 -0.364 0.000 1.172 55 A CA 0.193 52.094 52.037 -0.227 0.000 0.821 55 A CB 0.602 19.444 19.000 -0.264 0.000 1.166 55 A HN 1.148 nan 8.150 nan 0.000 0.493 56 A N 1.144 123.696 122.820 -0.447 0.000 1.908 56 A HA -0.200 4.115 4.320 -0.009 0.000 0.218 56 A C 1.857 178.971 177.584 -0.785 0.000 1.181 56 A CA 1.988 53.621 52.037 -0.673 0.000 0.627 56 A CB -1.187 17.244 19.000 -0.949 0.000 0.818 56 A HN 1.153 nan 8.150 nan 0.000 0.445 57 H N -1.395 117.166 119.070 -0.849 0.000 2.489 57 H HA -0.126 4.425 4.556 -0.009 0.000 0.295 57 H C 1.811 177.078 175.328 -0.101 0.000 1.082 57 H CA 1.540 57.345 56.048 -0.406 0.000 1.295 57 H CB -0.809 28.622 29.762 -0.552 0.000 1.380 57 H HN 0.424 nan 8.280 nan 0.000 0.548 58 c N 1.041 119.263 118.600 -0.630 0.000 2.448 58 c HA 0.049 4.614 4.570 -0.009 0.000 0.280 58 c C 3.020 176.956 174.090 -0.256 0.000 1.398 58 c CA 0.101 56.204 56.329 -0.376 0.000 1.774 58 c CB -0.991 41.292 42.510 -0.379 0.000 1.888 58 c HN 0.509 nan 8.230 nan 0.000 0.519 59 L N -0.884 120.098 121.223 -0.402 0.000 2.093 59 L HA -0.115 4.220 4.340 -0.009 0.000 0.208 59 L C 0.794 177.417 176.870 -0.412 0.000 1.085 59 L CA 1.223 55.808 54.840 -0.425 0.000 0.755 59 L CB -0.670 41.087 42.059 -0.502 0.000 0.904 59 L HN 0.379 nan 8.230 nan 0.000 0.435 60 Y N 1.399 121.666 120.300 -0.054 0.000 2.937 60 Y HA 0.294 4.844 4.550 -0.001 0.000 0.364 60 Y C 1.219 177.066 175.900 -0.088 0.000 1.164 60 Y CA -0.836 57.249 58.100 -0.024 0.000 2.025 60 Y CB -1.328 37.155 38.460 0.038 0.000 2.155 60 Y HN 0.053 nan 8.280 nan 0.000 0.409 61 A N 1.153 123.692 122.820 -0.469 0.000 2.616 61 A HA 0.145 4.460 4.320 -0.009 0.000 0.234 61 A C 1.679 179.230 177.584 -0.055 0.000 1.024 61 A CA 0.730 52.553 52.037 -0.357 0.000 0.758 61 A CB 0.096 18.697 19.000 -0.665 0.000 0.939 61 A HN 0.777 nan 8.150 nan 0.000 0.510 62 K N 2.352 122.746 120.400 -0.010 0.000 2.057 62 K HA -0.002 4.312 4.320 -0.009 0.000 0.206 62 K C 1.261 177.902 176.600 0.068 0.000 1.050 62 K CA 1.923 58.232 56.287 0.037 0.000 0.935 62 K CB -0.084 32.427 32.500 0.017 0.000 0.715 62 K HN 0.867 nan 8.250 nan 0.000 0.439 63 R N -0.875 119.670 120.500 0.075 0.000 2.686 63 R HA 0.617 4.952 4.340 -0.009 0.000 0.286 63 R C -1.548 174.860 176.300 0.181 0.000 0.969 63 R CA -0.871 55.255 56.100 0.044 0.000 0.898 63 R CB 1.330 31.629 30.300 -0.002 0.000 1.183 63 R HN 0.447 nan 8.270 nan 0.000 0.456 64 F N 0.244 120.236 119.950 0.070 0.000 2.668 64 F HA 0.602 5.123 4.527 -0.010 0.000 0.309 64 F C -1.499 174.358 175.800 0.096 0.000 1.117 64 F CA -1.049 57.041 58.000 0.150 0.000 0.951 64 F CB 1.313 40.521 39.000 0.348 0.000 1.323 64 F HN 0.310 nan 8.300 nan 0.000 0.451 65 K N 0.908 121.472 120.400 0.273 0.000 2.279 65 K HA 0.858 5.173 4.320 -0.009 0.000 0.238 65 K C -1.749 174.993 176.600 0.238 0.000 1.084 65 K CA -1.382 54.991 56.287 0.144 0.000 0.885 65 K CB 2.611 35.153 32.500 0.069 0.000 1.319 65 K HN 0.490 nan 8.250 nan 0.000 0.494 66 V N 1.509 121.517 119.914 0.157 0.000 2.483 66 V HA 0.380 4.494 4.120 -0.009 0.000 0.297 66 V C -0.565 175.594 176.094 0.108 0.000 1.027 66 V CA -0.819 61.560 62.300 0.132 0.000 0.855 66 V CB 1.401 33.307 31.823 0.139 0.000 0.995 66 V HN 0.572 nan 8.190 nan 0.000 0.424 67 R N 3.391 123.918 120.500 0.046 0.000 2.368 67 R HA 0.803 5.138 4.340 -0.009 0.000 0.302 67 R C -0.787 175.542 176.300 0.047 0.000 1.002 67 R CA -0.316 55.803 56.100 0.032 0.000 0.929 67 R CB 1.777 32.049 30.300 -0.047 0.000 1.073 67 R HN 0.704 nan 8.270 nan 0.000 0.464 68 V N 0.461 120.423 119.914 0.080 0.000 3.102 68 V HA 0.782 4.897 4.120 -0.009 0.000 0.312 68 V C 0.556 176.689 176.094 0.065 0.000 1.135 68 V CA 0.065 62.413 62.300 0.080 0.000 1.022 68 V CB 1.564 33.444 31.823 0.095 0.000 1.056 68 V HN 0.932 nan 8.190 nan 0.000 0.436 69 G N 1.013 109.843 108.800 0.050 0.000 2.184 69 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.264 69 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.264 69 G C -0.080 174.844 174.900 0.040 0.000 0.975 69 G CA 0.595 45.713 45.100 0.031 0.000 0.642 69 G HN 1.208 nan 8.290 nan 0.000 0.536 70 D N -0.579 119.868 120.400 0.078 0.000 2.210 70 D HA 0.622 5.257 4.640 -0.009 0.000 0.249 70 D C 1.444 177.890 176.300 0.244 0.000 1.078 70 D CA -0.627 53.441 54.000 0.113 0.000 0.875 70 D CB 0.578 41.395 40.800 0.029 0.000 1.175 70 D HN 0.263 nan 8.370 nan 0.000 0.440 71 R N 1.910 122.518 120.500 0.179 0.000 2.453 71 R HA 0.149 4.484 4.340 -0.009 0.000 0.233 71 R C -0.066 176.363 176.300 0.216 0.000 0.895 71 R CA -0.251 55.947 56.100 0.164 0.000 1.028 71 R CB 0.486 30.797 30.300 0.019 0.000 1.255 71 R HN 0.239 nan 8.270 nan 0.000 0.571 72 N N 0.590 119.402 118.700 0.187 0.000 2.558 72 N HA 0.008 4.743 4.740 -0.009 0.000 0.285 72 N C 0.309 175.880 175.510 0.102 0.000 1.112 72 N CA -0.103 53.034 53.050 0.145 0.000 0.857 72 N CB 1.727 40.256 38.487 0.069 0.000 1.376 72 N HN -0.019 nan 8.380 nan 0.000 0.526 73 T N -1.139 113.474 114.554 0.099 0.000 3.035 73 T HA -0.056 4.289 4.350 -0.009 0.000 0.268 73 T C 0.926 175.625 174.700 -0.002 0.000 1.109 73 T CA 0.864 62.956 62.100 -0.012 0.000 1.119 73 T CB -0.091 68.729 68.868 -0.079 0.000 0.900 73 T HN 0.276 nan 8.240 nan 0.000 0.503 74 E N 0.580 120.793 120.200 0.022 0.000 2.511 74 E HA 0.377 4.722 4.350 -0.009 0.000 0.196 74 E C 0.848 177.454 176.600 0.009 0.000 1.066 74 E CA 0.639 57.047 56.400 0.014 0.000 0.871 74 E CB -0.536 29.176 29.700 0.021 0.000 0.863 74 E HN 1.037 nan 8.360 nan 0.000 0.520 75 Q N -0.613 119.192 119.800 0.009 0.000 2.391 75 Q HA 0.453 4.788 4.340 -0.009 0.000 0.279 75 Q C -0.924 175.077 176.000 0.002 0.000 1.028 75 Q CA -0.778 55.028 55.803 0.006 0.000 0.836 75 Q CB 1.318 30.062 28.738 0.010 0.000 1.414 75 Q HN 0.166 nan 8.270 nan 0.000 0.397 76 E N 1.040 121.238 120.200 -0.002 0.000 1.986 76 E HA 0.466 4.811 4.350 -0.009 0.000 0.264 76 E C 0.607 177.205 176.600 -0.003 0.000 1.023 76 E CA 0.371 56.767 56.400 -0.005 0.000 0.834 76 E CB 0.851 30.546 29.700 -0.009 0.000 1.111 76 E HN 0.958 nan 8.360 nan 0.000 0.417 77 E N 0.598 120.797 120.200 -0.000 0.000 2.403 77 E HA 0.365 4.710 4.350 -0.009 0.000 0.188 77 E C 1.605 178.203 176.600 -0.003 0.000 1.056 77 E CA 0.499 56.899 56.400 -0.000 0.000 0.892 77 E CB -0.511 29.191 29.700 0.003 0.000 1.049 77 E HN 0.805 nan 8.360 nan 0.000 0.465 78 G N -0.747 108.050 108.800 -0.005 0.000 2.363 78 G HA2 -0.247 3.707 3.960 -0.009 0.000 0.238 78 G HA3 -0.247 3.707 3.960 -0.009 0.000 0.238 78 G C 1.698 176.595 174.900 -0.005 0.000 1.062 78 G CA 0.462 45.558 45.100 -0.007 0.000 0.629 78 G HN 1.425 nan 8.290 nan 0.000 0.514 79 G N 0.544 109.344 108.800 -0.001 0.000 2.920 79 G HA2 0.424 4.379 3.960 -0.009 0.000 0.208 79 G HA3 0.424 4.379 3.960 -0.009 0.000 0.208 79 G C 0.489 175.395 174.900 0.010 0.000 1.159 79 G CA 0.908 46.010 45.100 0.003 0.000 0.784 79 G HN 0.579 nan 8.290 nan 0.000 0.535 80 E N 0.076 120.279 120.200 0.004 0.000 2.383 80 E HA 0.582 4.926 4.350 -0.009 0.000 0.264 80 E C 0.094 176.696 176.600 0.003 0.000 1.050 80 E CA 0.347 56.751 56.400 0.007 0.000 0.896 80 E CB 1.390 31.086 29.700 -0.007 0.000 0.982 80 E HN 0.227 nan 8.360 nan 0.000 0.424 81 A N 1.635 124.467 122.820 0.020 0.000 2.540 81 A HA 0.521 4.836 4.320 -0.009 0.000 0.297 81 A C -1.324 176.264 177.584 0.007 0.000 1.056 81 A CA -0.752 51.275 52.037 -0.017 0.000 0.700 81 A CB 1.225 20.218 19.000 -0.011 0.000 1.280 81 A HN 0.326 nan 8.150 nan 0.000 0.398 82 V N 3.432 123.290 119.914 -0.093 0.000 2.472 82 V HA 0.490 4.605 4.120 -0.009 0.000 0.290 82 V C -0.323 175.646 176.094 -0.209 0.000 1.037 82 V CA -0.394 61.872 62.300 -0.057 0.000 0.908 82 V CB 1.387 33.177 31.823 -0.054 0.000 0.985 82 V HN 0.877 nan 8.190 nan 0.000 0.454 83 H N 2.621 121.682 119.070 -0.016 0.000 2.589 83 H HA 0.414 4.965 4.556 -0.009 0.000 0.351 83 H C -0.559 174.756 175.328 -0.021 0.000 1.074 83 H CA -0.611 55.424 56.048 -0.023 0.000 1.203 83 H CB 2.182 31.930 29.762 -0.025 0.000 1.558 83 H HN 0.690 nan 8.280 nan 0.000 0.522 84 E N 1.699 121.930 120.200 0.051 0.000 2.383 84 E HA 0.176 4.521 4.350 -0.009 0.000 0.264 84 E C -0.240 176.358 176.600 -0.004 0.000 1.050 84 E CA -0.498 55.901 56.400 -0.001 0.000 0.896 84 E CB 1.530 31.211 29.700 -0.031 0.000 0.982 84 E HN 0.169 nan 8.360 nan 0.000 0.424 85 V N 2.591 122.452 119.914 -0.089 0.000 2.498 85 V HA 0.003 4.117 4.120 -0.009 0.000 0.279 85 V C 1.133 177.171 176.094 -0.093 0.000 1.048 85 V CA 0.181 62.420 62.300 -0.102 0.000 0.967 85 V CB 1.281 32.955 31.823 -0.248 0.000 0.988 85 V HN 0.833 nan 8.190 nan 0.000 0.473 86 E N 3.683 123.850 120.200 -0.056 0.000 2.132 86 E HA 0.121 4.466 4.350 -0.009 0.000 0.193 86 E C -0.140 176.428 176.600 -0.054 0.000 0.951 86 E CA 0.500 56.866 56.400 -0.055 0.000 0.843 86 E CB 0.846 30.517 29.700 -0.048 0.000 0.807 86 E HN 0.543 nan 8.360 nan 0.000 0.467 87 V N 1.756 121.647 119.914 -0.038 0.000 2.709 87 V HA 0.359 4.474 4.120 -0.009 0.000 0.308 87 V C -0.600 175.509 176.094 0.025 0.000 1.062 87 V CA -1.025 61.268 62.300 -0.012 0.000 0.901 87 V CB 1.884 33.707 31.823 0.000 0.000 1.003 87 V HN -0.042 nan 8.190 nan 0.000 0.425 88 V N 5.314 125.249 119.914 0.035 0.000 2.370 88 V HA 0.522 4.637 4.120 -0.009 0.000 0.283 88 V C -0.292 175.854 176.094 0.088 0.000 1.023 88 V CA -0.293 62.056 62.300 0.081 0.000 0.857 88 V CB 1.505 33.376 31.823 0.080 0.000 0.985 88 V HN 0.728 nan 8.190 nan 0.000 0.443 89 I N 5.069 125.714 120.570 0.125 0.000 2.428 89 I HA 0.410 4.575 4.170 -0.009 0.000 0.279 89 I C 0.069 176.346 176.117 0.267 0.000 1.040 89 I CA -0.228 61.155 61.300 0.138 0.000 1.171 89 I CB 0.964 38.991 38.000 0.045 0.000 1.312 89 I HN 0.519 nan 8.210 nan 0.000 0.470 90 K N 4.846 125.381 120.400 0.225 0.000 2.156 90 K HA 0.264 4.579 4.320 -0.009 0.000 0.271 90 K C -0.019 176.758 176.600 0.293 0.000 0.995 90 K CA -0.665 55.744 56.287 0.202 0.000 0.890 90 K CB 0.882 33.435 32.500 0.088 0.000 1.073 90 K HN 0.461 nan 8.250 nan 0.000 0.454 91 H N 2.264 121.381 119.070 0.078 0.000 3.004 91 H HA -0.080 4.470 4.556 -0.010 0.000 0.316 91 H C 0.946 176.308 175.328 0.056 0.000 1.014 91 H CA 1.168 57.175 56.048 -0.068 0.000 1.454 91 H CB 0.663 30.112 29.762 -0.522 0.000 1.472 91 H HN 0.801 nan 8.280 nan 0.000 0.571 92 N N 4.078 122.814 118.700 0.061 0.000 2.364 92 N HA -0.094 4.640 4.740 -0.009 0.000 0.183 92 N C 1.276 176.851 175.510 0.109 0.000 1.022 92 N CA 1.045 54.156 53.050 0.102 0.000 0.883 92 N CB -0.162 38.344 38.487 0.033 0.000 0.965 92 N HN 0.669 nan 8.380 nan 0.000 0.438 93 R N -1.403 119.186 120.500 0.148 0.000 2.359 93 R HA 0.271 4.606 4.340 -0.009 0.000 0.231 93 R C -0.090 176.146 176.300 -0.107 0.000 0.913 93 R CA -0.529 55.401 56.100 -0.283 0.000 1.075 93 R CB -0.340 29.261 30.300 -1.165 0.000 1.087 93 R HN 0.450 nan 8.270 nan 0.000 0.515 94 F N 1.952 121.915 119.950 0.021 0.000 2.607 94 F HA -0.004 4.520 4.527 -0.005 0.000 0.374 94 F C 0.276 176.125 175.800 0.081 0.000 1.104 94 F CA 0.433 58.489 58.000 0.094 0.000 1.296 94 F CB 0.787 39.846 39.000 0.099 0.000 1.085 94 F HN -0.242 nan 8.300 nan 0.000 0.584 95 T N 4.819 118.760 114.554 -1.021 0.000 2.937 95 T HA 0.467 4.812 4.350 -0.009 0.000 0.297 95 T C 0.505 174.575 174.700 -1.050 0.000 0.991 95 T CA -0.161 61.414 62.100 -0.874 0.000 0.990 95 T CB 1.300 69.989 68.868 -0.298 0.000 0.991 95 T HN 0.935 nan 8.240 nan 0.000 0.440 96 K N 2.059 121.965 120.400 -0.822 0.000 2.360 96 K HA 0.110 4.425 4.320 -0.009 0.000 0.201 96 K C 2.027 178.574 176.600 -0.088 0.000 1.046 96 K CA 2.062 58.147 56.287 -0.337 0.000 0.945 96 K CB -1.316 31.076 32.500 -0.181 0.000 0.750 96 K HN 0.940 nan 8.250 nan 0.000 0.464 97 E N 0.244 120.339 120.200 -0.175 0.000 2.122 97 E HA -0.071 4.274 4.350 -0.009 0.000 0.190 97 E C 2.091 178.581 176.600 -0.183 0.000 0.977 97 E CA 1.697 58.009 56.400 -0.147 0.000 0.820 97 E CB -0.538 29.093 29.700 -0.114 0.000 0.770 97 E HN 0.821 nan 8.360 nan 0.000 0.462 98 T N -5.232 109.238 114.554 -0.139 0.000 2.985 98 T HA 0.126 4.471 4.350 -0.009 0.000 0.254 98 T C 0.554 175.199 174.700 -0.091 0.000 1.021 98 T CA 0.440 62.449 62.100 -0.151 0.000 0.957 98 T CB -0.064 68.783 68.868 -0.036 0.000 1.047 98 T HN 0.375 nan 8.240 nan 0.000 0.511 99 Y N 1.240 121.391 120.300 -0.248 0.000 4.324 99 Y HA -0.143 4.400 4.550 -0.013 0.000 0.224 99 Y C 0.390 176.385 175.900 0.159 0.000 1.113 99 Y CA -0.037 58.063 58.100 0.001 0.000 1.887 99 Y CB -2.565 35.861 38.460 -0.056 0.000 1.602 99 Y HN 0.440 nan 8.280 nan 0.000 0.654 100 D N -0.400 120.123 120.400 0.205 0.000 2.382 100 D HA 0.213 4.848 4.640 -0.009 0.000 0.240 100 D C 0.557 177.058 176.300 0.335 0.000 1.146 100 D CA 0.416 54.531 54.000 0.191 0.000 0.897 100 D CB 0.070 40.962 40.800 0.154 0.000 1.197 100 D HN 0.079 nan 8.370 nan 0.000 0.432 101 F N 0.226 120.255 119.950 0.131 0.000 3.027 101 F HA -0.241 4.280 4.527 -0.010 0.000 0.276 101 F C 0.456 176.216 175.800 -0.066 0.000 0.967 101 F CA 0.389 58.339 58.000 -0.084 0.000 0.929 101 F CB -1.281 37.533 39.000 -0.310 0.000 0.873 101 F HN 0.311 nan 8.300 nan 0.000 0.787 102 D N 2.214 122.693 120.400 0.131 0.000 2.558 102 D HA 0.462 5.097 4.640 -0.009 0.000 0.221 102 D C -0.111 176.088 176.300 -0.169 0.000 1.143 102 D CA 0.285 54.325 54.000 0.067 0.000 1.010 102 D CB 0.073 40.998 40.800 0.209 0.000 1.068 102 D HN 0.445 nan 8.370 nan 0.000 0.511 103 I N 1.140 121.523 120.570 -0.311 0.000 2.680 103 I HA 0.630 4.795 4.170 -0.009 0.000 0.291 103 I C -1.884 174.109 176.117 -0.207 0.000 1.244 103 I CA -0.543 60.552 61.300 -0.340 0.000 1.042 103 I CB 1.618 39.206 38.000 -0.685 0.000 1.277 103 I HN 0.269 nan 8.210 nan 0.000 0.423 104 A N 6.256 129.067 122.820 -0.015 0.000 2.539 104 A HA 0.826 5.141 4.320 -0.009 0.000 0.296 104 A C -1.906 175.832 177.584 0.258 0.000 1.073 104 A CA -0.505 51.634 52.037 0.170 0.000 0.700 104 A CB 2.065 21.089 19.000 0.040 0.000 1.296 104 A HN 0.409 nan 8.150 nan 0.000 0.405 105 V N 1.896 122.006 119.914 0.327 0.000 2.555 105 V HA 0.530 4.645 4.120 -0.009 0.000 0.302 105 V C -0.593 175.646 176.094 0.241 0.000 1.038 105 V CA -0.377 62.077 62.300 0.258 0.000 0.887 105 V CB 1.497 33.425 31.823 0.174 0.000 0.991 105 V HN 0.721 nan 8.190 nan 0.000 0.434 106 L N 4.712 126.088 121.223 0.255 0.000 2.313 106 L HA 0.641 4.976 4.340 -0.009 0.000 0.283 106 L C 0.018 176.982 176.870 0.158 0.000 1.013 106 L CA -0.527 54.432 54.840 0.199 0.000 0.816 106 L CB 1.580 43.754 42.059 0.191 0.000 1.236 106 L HN 0.543 nan 8.230 nan 0.000 0.419 107 R N 3.264 123.787 120.500 0.038 0.000 2.254 107 R HA 0.582 4.917 4.340 -0.009 0.000 0.318 107 R C -0.867 175.363 176.300 -0.116 0.000 1.031 107 R CA -0.499 55.447 56.100 -0.257 0.000 0.905 107 R CB 0.773 30.901 30.300 -0.287 0.000 1.050 107 R HN 0.593 nan 8.270 nan 0.000 0.456 108 L N 4.299 125.482 121.223 -0.067 0.000 2.399 108 L HA 0.216 4.551 4.340 -0.009 0.000 0.266 108 L C 1.643 178.597 176.870 0.140 0.000 1.114 108 L CA -0.291 54.577 54.840 0.047 0.000 0.804 108 L CB 1.145 43.211 42.059 0.012 0.000 1.146 108 L HN 0.730 nan 8.230 nan 0.000 0.451 109 K N 0.507 120.970 120.400 0.106 0.000 2.097 109 K HA -0.067 4.248 4.320 -0.009 0.000 0.205 109 K C 0.475 177.207 176.600 0.221 0.000 1.050 109 K CA 1.279 57.633 56.287 0.111 0.000 0.938 109 K CB 0.199 32.727 32.500 0.047 0.000 0.718 109 K HN 0.823 nan 8.250 nan 0.000 0.442 110 T N 0.109 114.788 114.554 0.209 0.000 2.876 110 T HA 0.448 4.793 4.350 -0.009 0.000 0.289 110 T C -2.885 171.761 174.700 -0.090 0.000 1.014 110 T CA -2.355 59.829 62.100 0.139 0.000 0.986 110 T CB 2.116 71.033 68.868 0.081 0.000 1.021 110 T HN -0.094 nan 8.240 nan 0.000 0.458 111 P HA 0.343 nan 4.420 nan 0.000 0.275 111 P C -0.231 176.776 177.300 -0.490 0.000 1.228 111 P CA -0.558 61.964 63.100 -0.964 0.000 0.786 111 P CB 0.634 31.702 31.700 -1.052 0.000 0.927 112 I N 1.589 121.783 120.570 -0.627 0.000 2.588 112 I HA 0.048 4.213 4.170 -0.009 0.000 0.283 112 I C 0.880 176.710 176.117 -0.479 0.000 1.119 112 I CA 0.551 61.561 61.300 -0.483 0.000 1.419 112 I CB 0.232 38.010 38.000 -0.370 0.000 1.394 112 I HN 0.208 nan 8.210 nan 0.000 0.562 113 T N 6.928 121.349 114.554 -0.223 0.000 2.738 113 T HA 0.355 4.700 4.350 -0.009 0.000 0.298 113 T C -0.164 174.479 174.700 -0.094 0.000 0.962 113 T CA -0.388 61.568 62.100 -0.240 0.000 0.972 113 T CB -0.111 68.702 68.868 -0.092 0.000 0.928 113 T HN 0.062 nan 8.240 nan 0.000 0.474 114 F N 4.356 124.290 119.950 -0.027 0.000 2.506 114 F HA 0.525 5.046 4.527 -0.009 0.000 0.351 114 F C 1.330 177.122 175.800 -0.014 0.000 1.136 114 F CA -0.845 57.144 58.000 -0.018 0.000 1.298 114 F CB 0.295 39.291 39.000 -0.007 0.000 1.145 114 F HN 0.595 nan 8.300 nan 0.000 0.593 115 R N 1.136 121.746 120.500 0.183 0.000 2.944 115 R HA 0.510 4.845 4.340 -0.009 0.000 0.270 115 R C -1.370 174.953 176.300 0.039 0.000 0.989 115 R CA -1.219 54.932 56.100 0.085 0.000 0.853 115 R CB 0.675 31.009 30.300 0.057 0.000 1.430 115 R HN 0.403 nan 8.270 nan 0.000 0.450 116 M N 2.505 122.110 119.600 0.009 0.000 2.260 116 M HA 0.153 4.628 4.480 -0.009 0.000 0.348 116 M C -0.164 176.113 176.300 -0.039 0.000 1.342 116 M CA 1.059 56.345 55.300 -0.024 0.000 1.040 116 M CB -0.342 32.245 32.600 -0.022 0.000 1.810 116 M HN 0.734 nan 8.290 nan 0.000 0.453 117 N N 1.604 120.251 118.700 -0.089 0.000 2.909 117 N HA -0.146 4.589 4.740 -0.009 0.000 0.242 117 N C -1.299 174.151 175.510 -0.101 0.000 0.975 117 N CA 1.096 54.073 53.050 -0.121 0.000 0.921 117 N CB -1.372 37.067 38.487 -0.079 0.000 1.112 117 N HN 0.478 nan 8.380 nan 0.000 0.581 118 V N -0.095 119.790 119.914 -0.049 0.000 2.462 118 V HA 0.873 4.988 4.120 -0.009 0.000 0.288 118 V C -0.052 176.055 176.094 0.022 0.000 1.020 118 V CA -0.183 62.131 62.300 0.024 0.000 0.857 118 V CB 1.652 33.545 31.823 0.117 0.000 1.013 118 V HN 0.407 nan 8.190 nan 0.000 0.431 119 A N 6.588 129.345 122.820 -0.105 0.000 2.583 119 A HA 0.956 5.271 4.320 -0.009 0.000 0.292 119 A C -3.373 174.077 177.584 -0.223 0.000 1.045 119 A CA -1.083 50.720 52.037 -0.390 0.000 0.672 119 A CB 2.201 21.055 19.000 -0.243 0.000 1.283 119 A HN 0.476 nan 8.150 nan 0.000 0.419 120 P HA 0.576 nan 4.420 nan 0.000 0.284 120 P C -0.249 177.100 177.300 0.082 0.000 1.258 120 P CA -0.095 62.958 63.100 -0.079 0.000 0.824 120 P CB 1.620 33.218 31.700 -0.170 0.000 1.038 121 A N 1.586 124.435 122.820 0.048 0.000 2.302 121 A HA 0.426 4.740 4.320 -0.009 0.000 0.285 121 A C 0.070 177.554 177.584 -0.166 0.000 1.105 121 A CA -0.388 51.481 52.037 -0.278 0.000 0.816 121 A CB -0.065 18.648 19.000 -0.478 0.000 1.067 121 A HN 0.626 nan 8.150 nan 0.000 0.489 122 C N 1.472 120.618 119.300 -0.256 0.000 2.536 122 C HA 0.452 4.907 4.460 -0.009 0.000 0.396 122 C C 1.015 176.070 174.990 0.107 0.000 1.279 122 C CA -0.365 58.587 59.018 -0.110 0.000 2.148 122 C CB -1.003 26.537 27.740 -0.334 0.000 2.584 122 C HN 0.745 nan 8.230 nan 0.000 0.579 123 L N 1.618 122.939 121.223 0.163 0.000 2.600 123 L HA 0.357 4.692 4.340 -0.009 0.000 0.221 123 L C 0.603 177.650 176.870 0.294 0.000 1.197 123 L CA -0.214 54.754 54.840 0.213 0.000 0.838 123 L CB 0.275 42.423 42.059 0.149 0.000 1.474 123 L HN 0.636 nan 8.230 nan 0.000 0.514 124 E N -0.269 119.976 120.200 0.075 0.000 2.179 124 E HA 0.205 4.550 4.350 -0.009 0.000 0.275 124 E C 0.196 176.842 176.600 0.077 0.000 0.945 124 E CA -0.561 55.873 56.400 0.057 0.000 0.792 124 E CB 2.168 31.869 29.700 0.001 0.000 1.125 124 E HN 0.347 nan 8.360 nan 0.000 0.397 125 R N 2.477 123.004 120.500 0.045 0.000 2.122 125 R HA -0.248 4.087 4.340 -0.009 0.000 0.236 125 R C 0.851 177.141 176.300 -0.017 0.000 1.129 125 R CA 2.376 58.483 56.100 0.012 0.000 0.925 125 R CB -0.082 30.220 30.300 0.005 0.000 0.850 125 R HN 0.561 nan 8.270 nan 0.000 0.431 126 D N -0.686 119.713 120.400 -0.002 0.000 2.097 126 D HA -0.195 4.440 4.640 -0.009 0.000 0.195 126 D C 1.444 177.727 176.300 -0.029 0.000 0.989 126 D CA 1.288 55.273 54.000 -0.026 0.000 0.827 126 D CB -0.637 40.159 40.800 -0.007 0.000 0.966 126 D HN 0.415 nan 8.370 nan 0.000 0.456 127 W N 1.991 123.182 121.300 -0.182 0.000 2.335 127 W HA -0.206 4.449 4.660 -0.009 0.000 0.311 127 W C 2.397 178.731 176.519 -0.308 0.000 1.213 127 W CA 2.579 59.773 57.345 -0.251 0.000 1.274 127 W CB -0.457 28.831 29.460 -0.286 0.000 1.148 127 W HN -0.018 nan 8.180 nan 0.000 0.498 128 A N 0.126 122.822 122.820 -0.208 0.000 1.883 128 A HA -0.263 4.052 4.320 -0.009 0.000 0.217 128 A C 1.862 179.161 177.584 -0.475 0.000 1.186 128 A CA 2.085 53.860 52.037 -0.437 0.000 0.624 128 A CB -0.943 17.958 19.000 -0.165 0.000 0.822 128 A HN 0.498 nan 8.150 nan 0.000 0.444 129 E N -0.586 119.417 120.200 -0.328 0.000 2.106 129 E HA -0.088 4.257 4.350 -0.009 0.000 0.192 129 E C 1.565 177.943 176.600 -0.369 0.000 0.984 129 E CA 1.003 57.206 56.400 -0.328 0.000 0.806 129 E CB -0.087 29.479 29.700 -0.223 0.000 0.750 129 E HN 0.516 nan 8.360 nan 0.000 0.458 130 S N 0.219 115.702 115.700 -0.361 0.000 2.859 130 S HA 0.016 4.481 4.470 -0.009 0.000 0.245 130 S C 0.955 175.288 174.600 -0.444 0.000 1.008 130 S CA -0.037 57.963 58.200 -0.333 0.000 1.089 130 S CB -0.635 62.418 63.200 -0.244 0.000 0.798 130 S HN 0.263 nan 8.310 nan 0.000 0.477 131 M N -0.211 118.988 119.600 -0.669 0.000 2.757 131 M HA -0.250 4.225 4.480 -0.009 0.000 0.145 131 M C 1.094 176.756 176.300 -1.064 0.000 0.694 131 M CA 1.708 56.351 55.300 -1.095 0.000 0.517 131 M CB -2.487 29.589 32.600 -0.874 0.000 1.912 131 M HN 0.661 nan 8.290 nan 0.000 0.355 132 T N -3.534 110.638 114.554 -0.637 0.000 3.069 132 T HA 0.185 4.530 4.350 -0.009 0.000 0.252 132 T C 0.735 175.272 174.700 -0.272 0.000 1.053 132 T CA -0.290 61.561 62.100 -0.415 0.000 0.964 132 T CB 0.319 69.003 68.868 -0.306 0.000 1.005 132 T HN 0.305 nan 8.240 nan 0.000 0.532 133 Q N 1.094 120.748 119.800 -0.244 0.000 2.535 133 Q HA 0.362 4.697 4.340 -0.009 0.000 0.228 133 Q C 1.766 177.808 176.000 0.071 0.000 1.062 133 Q CA 0.311 56.088 55.803 -0.043 0.000 0.967 133 Q CB 0.600 29.364 28.738 0.043 0.000 1.273 133 Q HN 0.475 nan 8.270 nan 0.000 0.554 134 K N 0.634 121.085 120.400 0.085 0.000 2.026 134 K HA -0.066 4.249 4.320 -0.009 0.000 0.208 134 K C 1.282 177.988 176.600 0.177 0.000 1.048 134 K CA 2.066 58.416 56.287 0.105 0.000 0.929 134 K CB -0.664 31.868 32.500 0.054 0.000 0.713 134 K HN 0.834 nan 8.250 nan 0.000 0.439 135 T N -4.617 110.027 114.554 0.150 0.000 2.901 135 T HA 0.650 4.994 4.350 -0.009 0.000 0.293 135 T C 0.360 175.036 174.700 -0.040 0.000 1.084 135 T CA -0.262 61.855 62.100 0.028 0.000 1.008 135 T CB 1.906 70.773 68.868 -0.002 0.000 1.170 135 T HN 0.538 nan 8.240 nan 0.000 0.509 136 G N -0.243 108.383 108.800 -0.290 0.000 3.108 136 G HA2 0.768 4.723 3.960 -0.009 0.000 0.268 136 G HA3 0.768 4.723 3.960 -0.009 0.000 0.268 136 G C -1.448 173.227 174.900 -0.376 0.000 1.361 136 G CA -1.158 43.699 45.100 -0.405 0.000 1.047 136 G HN 0.880 nan 8.290 nan 0.000 0.540 137 I N -0.017 120.287 120.570 -0.444 0.000 2.499 137 I HA 0.449 4.614 4.170 -0.009 0.000 0.288 137 I C -0.784 175.210 176.117 -0.205 0.000 1.048 137 I CA -0.948 60.239 61.300 -0.189 0.000 1.062 137 I CB 2.248 40.259 38.000 0.019 0.000 1.238 137 I HN 0.306 nan 8.210 nan 0.000 0.426 138 V N 5.942 125.815 119.914 -0.069 0.000 2.715 138 V HA 0.846 4.960 4.120 -0.009 0.000 0.310 138 V C -0.458 175.674 176.094 0.064 0.000 1.054 138 V CA 0.013 62.350 62.300 0.060 0.000 0.928 138 V CB 2.221 34.164 31.823 0.200 0.000 1.007 138 V HN 0.898 nan 8.190 nan 0.000 0.437 139 S N 3.509 119.259 115.700 0.084 0.000 2.607 139 S HA 1.037 5.502 4.470 -0.009 0.000 0.273 139 S C -0.410 174.193 174.600 0.007 0.000 1.148 139 S CA -0.152 58.058 58.200 0.017 0.000 0.833 139 S CB 1.678 64.877 63.200 -0.002 0.000 1.130 139 S HN 2.180 nan 8.310 nan 0.000 0.470 140 G N -0.369 108.370 108.800 -0.100 0.000 2.321 140 G HA2 0.411 4.366 3.960 -0.009 0.000 0.298 140 G HA3 0.411 4.366 3.960 -0.009 0.000 0.298 140 G C -1.205 173.564 174.900 -0.219 0.000 1.385 140 G CA -0.833 44.217 45.100 -0.084 0.000 0.856 140 G HN 0.603 nan 8.290 nan 0.000 0.584 141 F N 1.592 121.536 119.950 -0.010 0.000 2.639 141 F HA 0.408 4.930 4.527 -0.009 0.000 0.300 141 F C 1.852 177.647 175.800 -0.008 0.000 1.109 141 F CA 0.228 58.220 58.000 -0.013 0.000 1.335 141 F CB 0.584 39.570 39.000 -0.023 0.000 1.014 141 F HN 0.660 nan 8.300 nan 0.000 0.537 142 G N 0.259 109.132 108.800 0.121 0.000 2.570 142 G HA2 0.215 4.170 3.960 -0.009 0.000 0.276 142 G HA3 0.215 4.170 3.960 -0.009 0.000 0.276 142 G C -0.062 174.867 174.900 0.048 0.000 1.346 142 G CA -0.745 44.406 45.100 0.085 0.000 1.034 142 G HN 0.142 nan 8.290 nan 0.000 0.512 143 R N -1.058 119.455 120.500 0.022 0.000 2.585 143 R HA 0.146 4.481 4.340 -0.009 0.000 0.275 143 R C 1.739 178.019 176.300 -0.034 0.000 1.018 143 R CA 0.853 56.935 56.100 -0.030 0.000 1.072 143 R CB 0.455 30.724 30.300 -0.052 0.000 0.953 143 R HN 0.651 nan 8.270 nan 0.000 0.419 144 T N -0.710 113.803 114.554 -0.069 0.000 3.100 144 T HA 0.054 4.399 4.350 -0.009 0.000 0.253 144 T C 0.095 174.835 174.700 0.066 0.000 1.118 144 T CA 0.352 62.450 62.100 -0.004 0.000 1.058 144 T CB -0.366 68.520 68.868 0.030 0.000 0.953 144 T HN 0.858 nan 8.240 nan 0.000 0.515 148 K N 0.724 121.230 120.400 0.177 0.000 2.487 148 K HA 0.292 4.607 4.320 -0.009 0.000 0.192 148 K C 0.589 177.162 176.600 -0.045 0.000 1.027 148 K CA 0.576 56.930 56.287 0.112 0.000 1.054 148 K CB 0.573 33.181 32.500 0.181 0.000 0.824 148 K HN 0.351 nan 8.250 nan 0.000 0.510 149 G N 0.383 108.883 108.800 -0.500 0.000 2.553 149 G HA2 0.470 4.425 3.960 -0.009 0.000 0.278 149 G HA3 0.470 4.425 3.960 -0.009 0.000 0.278 149 G C 0.244 174.985 174.900 -0.264 0.000 1.349 149 G CA -0.133 44.548 45.100 -0.698 0.000 1.037 149 G HN 0.559 nan 8.290 nan 0.000 0.508 150 R N -0.952 119.443 120.500 -0.176 0.000 2.553 150 R HA 0.538 4.873 4.340 -0.009 0.000 0.263 150 R C 0.606 176.874 176.300 -0.054 0.000 1.066 150 R CA -0.513 55.546 56.100 -0.068 0.000 1.135 150 R CB -0.283 30.005 30.300 -0.021 0.000 1.148 150 R HN 0.768 nan 8.270 nan 0.000 0.558 151 Q N 0.306 120.104 119.800 -0.003 0.000 2.443 151 Q HA 0.255 4.590 4.340 -0.009 0.000 0.232 151 Q C -0.087 175.943 176.000 0.050 0.000 1.026 151 Q CA -0.026 55.796 55.803 0.032 0.000 0.924 151 Q CB 1.057 29.831 28.738 0.060 0.000 1.256 151 Q HN 0.697 nan 8.270 nan 0.000 0.519 152 S N -0.262 115.490 115.700 0.087 0.000 2.562 152 S HA 0.122 4.587 4.470 -0.009 0.000 0.275 152 S C 0.941 175.652 174.600 0.185 0.000 1.281 152 S CA -0.337 57.922 58.200 0.098 0.000 1.045 152 S CB 0.811 64.044 63.200 0.057 0.000 0.962 152 S HN 0.696 nan 8.310 nan 0.000 0.503 153 T N 2.207 116.847 114.554 0.145 0.000 3.081 153 T HA 0.261 4.605 4.350 -0.009 0.000 0.255 153 T C 0.574 175.418 174.700 0.240 0.000 1.113 153 T CA 0.023 62.225 62.100 0.171 0.000 1.082 153 T CB -0.021 68.900 68.868 0.088 0.000 0.939 153 T HN 0.415 nan 8.240 nan 0.000 0.506 154 R N 1.327 121.919 120.500 0.154 0.000 2.346 154 R HA 0.447 4.781 4.340 -0.009 0.000 0.311 154 R C -0.655 175.525 176.300 -0.199 0.000 0.983 154 R CA -1.163 54.966 56.100 0.048 0.000 0.880 154 R CB 1.399 31.694 30.300 -0.009 0.000 1.100 154 R HN 0.222 nan 8.270 nan 0.000 0.453 155 L N 3.581 124.508 121.223 -0.493 0.000 2.584 155 L HA 0.015 4.350 4.340 -0.009 0.000 0.272 155 L C -0.143 176.473 176.870 -0.423 0.000 1.195 155 L CA 1.092 55.400 54.840 -0.887 0.000 0.920 155 L CB -0.051 41.548 42.059 -0.766 0.000 1.173 155 L HN 0.418 nan 8.230 nan 0.000 0.489 156 K N 6.396 126.580 120.400 -0.360 0.000 2.221 156 K HA 0.737 5.052 4.320 -0.009 0.000 0.243 156 K C -0.573 175.939 176.600 -0.146 0.000 0.968 156 K CA -0.794 55.380 56.287 -0.187 0.000 0.846 156 K CB 1.986 34.416 32.500 -0.116 0.000 1.141 156 K HN 0.747 nan 8.250 nan 0.000 0.434 157 M N 0.387 119.935 119.600 -0.087 0.000 2.619 157 M HA 0.681 5.156 4.480 -0.009 0.000 0.297 157 M C -1.808 174.481 176.300 -0.019 0.000 1.229 157 M CA -1.212 54.060 55.300 -0.047 0.000 0.860 157 M CB 1.983 34.554 32.600 -0.048 0.000 1.741 157 M HN 0.470 nan 8.290 nan 0.000 0.462 158 L N 1.122 122.345 121.223 -0.001 0.000 2.543 158 L HA 0.489 4.823 4.340 -0.009 0.000 0.265 158 L C -1.300 175.570 176.870 0.000 0.000 0.945 158 L CA 0.048 54.893 54.840 0.008 0.000 0.869 158 L CB 2.560 44.633 42.059 0.023 0.000 1.294 158 L HN 0.902 nan 8.230 nan 0.000 0.405 159 E N 3.463 123.664 120.200 0.002 0.000 2.324 159 E HA 0.430 4.774 4.350 -0.009 0.000 0.271 159 E C -0.847 175.744 176.600 -0.015 0.000 1.028 159 E CA -0.040 56.352 56.400 -0.012 0.000 0.890 159 E CB 1.157 30.860 29.700 0.005 0.000 1.004 159 E HN 0.503 nan 8.360 nan 0.000 0.431 160 V N 1.788 121.668 119.914 -0.056 0.000 2.483 160 V HA 0.418 4.533 4.120 -0.009 0.000 0.297 160 V C -2.619 173.428 176.094 -0.079 0.000 1.027 160 V CA -3.052 59.227 62.300 -0.034 0.000 0.855 160 V CB 1.379 33.199 31.823 -0.006 0.000 0.995 160 V HN 0.444 nan 8.190 nan 0.000 0.424 161 P HA 0.137 nan 4.420 nan 0.000 0.265 161 P C -0.757 176.522 177.300 -0.036 0.000 1.187 161 P CA 0.406 63.505 63.100 -0.001 0.000 0.766 161 P CB 0.074 31.799 31.700 0.041 0.000 0.820 162 Y N 0.982 121.297 120.300 0.025 0.000 2.480 162 Y HA 0.171 4.715 4.550 -0.009 0.000 0.338 162 Y C 0.920 176.793 175.900 -0.046 0.000 1.220 162 Y CA 0.525 58.630 58.100 0.009 0.000 1.430 162 Y CB 0.310 38.737 38.460 -0.055 0.000 1.311 162 Y HN 0.066 nan 8.280 nan 0.000 0.575 163 V N 2.996 122.959 119.914 0.082 0.000 2.495 163 V HA 0.094 4.208 4.120 -0.009 0.000 0.298 163 V C -0.480 175.569 176.094 -0.075 0.000 1.031 163 V CA -1.381 60.846 62.300 -0.120 0.000 0.871 163 V CB 1.676 33.224 31.823 -0.459 0.000 0.988 163 V HN 0.776 nan 8.190 nan 0.000 0.432 164 D N 3.086 123.434 120.400 -0.087 0.000 2.658 164 D HA -0.100 4.535 4.640 -0.009 0.000 0.230 164 D C 1.382 177.645 176.300 -0.062 0.000 1.118 164 D CA 0.575 54.538 54.000 -0.062 0.000 0.848 164 D CB 0.633 41.402 40.800 -0.051 0.000 1.160 164 D HN 0.562 nan 8.370 nan 0.000 0.497 165 R N 2.646 123.128 120.500 -0.030 0.000 2.091 165 R HA -0.225 4.110 4.340 -0.009 0.000 0.238 165 R C 1.756 178.057 176.300 0.001 0.000 1.136 165 R CA 1.902 57.998 56.100 -0.006 0.000 0.959 165 R CB -0.236 30.062 30.300 -0.004 0.000 0.856 165 R HN 0.490 nan 8.270 nan 0.000 0.437 166 N N -0.251 118.447 118.700 -0.003 0.000 2.120 166 N HA -0.106 4.629 4.740 -0.009 0.000 0.188 166 N C 1.948 177.472 175.510 0.024 0.000 1.024 166 N CA 1.301 54.358 53.050 0.011 0.000 0.852 166 N CB -0.348 38.143 38.487 0.007 0.000 1.003 166 N HN 0.345 nan 8.380 nan 0.000 0.424 167 S N -0.243 115.464 115.700 0.012 0.000 2.370 167 S HA -0.188 4.277 4.470 -0.009 0.000 0.226 167 S C 2.276 176.925 174.600 0.083 0.000 1.033 167 S CA 1.232 59.458 58.200 0.044 0.000 1.011 167 S CB -0.773 62.431 63.200 0.006 0.000 0.852 167 S HN 0.722 nan 8.310 nan 0.000 0.457 168 c N 1.975 120.578 118.600 0.006 0.000 2.429 168 c HA -0.037 4.527 4.570 -0.009 0.000 0.277 168 c C 2.486 176.647 174.090 0.119 0.000 1.262 168 c CA 0.893 57.258 56.329 0.061 0.000 1.733 168 c CB -1.112 41.388 42.510 -0.016 0.000 2.010 168 c HN 0.541 nan 8.230 nan 0.000 0.483 169 K N 0.192 120.641 120.400 0.082 0.000 2.057 169 K HA -0.054 4.261 4.320 -0.009 0.000 0.206 169 K C 1.813 178.468 176.600 0.091 0.000 1.050 169 K CA 1.270 57.611 56.287 0.090 0.000 0.935 169 K CB -0.266 32.273 32.500 0.065 0.000 0.715 169 K HN 0.500 nan 8.250 nan 0.000 0.439 170 L N 1.120 122.392 121.223 0.082 0.000 2.201 170 L HA -0.149 4.185 4.340 -0.009 0.000 0.212 170 L C 2.526 179.449 176.870 0.090 0.000 1.105 170 L CA 1.120 56.004 54.840 0.073 0.000 0.775 170 L CB -0.491 41.606 42.059 0.064 0.000 0.913 170 L HN 0.258 nan 8.230 nan 0.000 0.440 171 S N -2.117 113.668 115.700 0.140 0.000 2.453 171 S HA -0.056 4.409 4.470 -0.009 0.000 0.231 171 S C 1.155 175.820 174.600 0.110 0.000 1.005 171 S CA 0.231 58.514 58.200 0.139 0.000 0.949 171 S CB -0.084 63.275 63.200 0.265 0.000 0.774 171 S HN 0.253 nan 8.310 nan 0.000 0.510 172 S N 0.343 116.124 115.700 0.136 0.000 2.508 172 S HA 0.502 4.967 4.470 -0.009 0.000 0.284 172 S C 0.788 175.451 174.600 0.105 0.000 1.192 172 S CA -0.656 57.653 58.200 0.182 0.000 1.070 172 S CB 1.363 64.719 63.200 0.260 0.000 1.004 172 S HN 0.379 nan 8.310 nan 0.000 0.493 173 S N 3.449 119.183 115.700 0.057 0.000 2.489 173 S HA 0.198 4.663 4.470 -0.009 0.000 0.228 173 S C -0.252 174.067 174.600 -0.469 0.000 0.995 173 S CA 0.604 58.633 58.200 -0.285 0.000 0.934 173 S CB -0.223 62.636 63.200 -0.568 0.000 0.771 173 S HN 0.659 nan 8.310 nan 0.000 0.522 174 F N -0.075 119.932 119.950 0.096 0.000 2.593 174 F HA 0.503 5.022 4.527 -0.013 0.000 0.320 174 F C 0.064 175.932 175.800 0.112 0.000 1.060 174 F CA -1.452 56.565 58.000 0.028 0.000 0.940 174 F CB 0.796 39.707 39.000 -0.148 0.000 1.268 174 F HN -0.109 nan 8.300 nan 0.000 0.475 175 I N 3.707 124.431 120.570 0.257 0.000 2.683 175 I HA 0.061 4.226 4.170 -0.009 0.000 0.286 175 I C -0.718 175.558 176.117 0.264 0.000 1.175 175 I CA -0.043 61.374 61.300 0.194 0.000 1.429 175 I CB 0.218 38.291 38.000 0.121 0.000 1.371 175 I HN 0.266 nan 8.210 nan 0.000 0.569 176 I N 7.708 128.408 120.570 0.217 0.000 2.307 176 I HA 0.125 4.290 4.170 -0.009 0.000 0.287 176 I C 0.879 177.072 176.117 0.128 0.000 1.054 176 I CA -0.294 61.128 61.300 0.204 0.000 1.218 176 I CB 0.237 38.329 38.000 0.153 0.000 1.398 176 I HN 0.554 nan 8.210 nan 0.000 0.475 177 T N 2.533 117.158 114.554 0.119 0.000 2.766 177 T HA 0.126 4.470 4.350 -0.009 0.000 0.295 177 T C 0.942 175.654 174.700 0.021 0.000 1.024 177 T CA -0.295 61.835 62.100 0.051 0.000 1.018 177 T CB 1.007 69.883 68.868 0.012 0.000 1.002 177 T HN 0.578 nan 8.240 nan 0.000 0.532 178 Q N 0.334 120.119 119.800 -0.025 0.000 2.500 178 Q HA -0.022 4.313 4.340 -0.009 0.000 0.213 178 Q C 1.055 177.004 176.000 -0.085 0.000 0.974 178 Q CA 0.472 56.247 55.803 -0.046 0.000 0.918 178 Q CB -0.134 28.563 28.738 -0.069 0.000 0.980 178 Q HN 0.568 nan 8.270 nan 0.000 0.505 179 N N 0.055 118.684 118.700 -0.118 0.000 2.314 179 N HA 0.132 4.866 4.740 -0.009 0.000 0.200 179 N C -0.157 175.409 175.510 0.093 0.000 1.135 179 N CA 0.489 53.479 53.050 -0.099 0.000 0.835 179 N CB 0.409 38.758 38.487 -0.230 0.000 0.989 179 N HN 0.261 nan 8.380 nan 0.000 0.478 180 M N -0.050 119.608 119.600 0.098 0.000 2.619 180 M HA 0.484 4.958 4.480 -0.009 0.000 0.297 180 M C -0.934 175.483 176.300 0.195 0.000 1.229 180 M CA -1.060 54.311 55.300 0.117 0.000 0.860 180 M CB 2.445 35.097 32.600 0.088 0.000 1.741 180 M HN -0.065 nan 8.290 nan 0.000 0.462 181 F N -1.150 118.823 119.950 0.037 0.000 2.692 181 F HA 0.923 5.446 4.527 -0.008 0.000 0.320 181 F C -1.572 174.251 175.800 0.039 0.000 1.123 181 F CA -1.271 56.740 58.000 0.018 0.000 0.961 181 F CB 0.968 39.975 39.000 0.012 0.000 1.383 181 F HN 0.554 nan 8.300 nan 0.000 0.483 182 c N 1.659 120.346 118.600 0.146 0.000 2.493 182 c HA 1.010 5.574 4.570 -0.009 0.000 0.326 182 c C -0.078 174.077 174.090 0.109 0.000 1.200 182 c CA -0.253 56.090 56.329 0.023 0.000 1.739 182 c CB 0.565 43.044 42.510 -0.051 0.000 2.300 182 c HN 1.133 nan 8.230 nan 0.000 0.500 183 A N 1.513 124.400 122.820 0.111 0.000 2.594 183 A HA 1.002 5.317 4.320 -0.009 0.000 0.295 183 A C -0.145 177.551 177.584 0.187 0.000 1.071 183 A CA 0.382 52.462 52.037 0.072 0.000 0.685 183 A CB 1.185 20.110 19.000 -0.124 0.000 1.285 183 A HN 2.454 nan 8.150 nan 0.000 0.405 184 G N -0.363 108.524 108.800 0.144 0.000 2.250 184 G HA2 0.314 4.269 3.960 -0.009 0.000 0.196 184 G HA3 0.314 4.269 3.960 -0.009 0.000 0.196 184 G C 1.077 176.123 174.900 0.244 0.000 1.308 184 G CA 0.759 45.976 45.100 0.195 0.000 1.207 184 G HN 2.223 nan 8.290 nan 0.000 0.505 185 T N -0.348 114.198 114.554 -0.013 0.000 2.795 185 T HA -0.200 4.145 4.350 -0.009 0.000 0.266 185 T C 1.268 175.967 174.700 -0.001 0.000 1.056 185 T CA 2.299 64.388 62.100 -0.019 0.000 1.141 185 T CB -0.382 68.481 68.868 -0.008 0.000 0.840 185 T HN 0.726 nan 8.240 nan 0.000 0.493 186 K N 1.566 121.976 120.400 0.017 0.000 2.550 186 K HA -0.061 4.253 4.320 -0.009 0.000 0.280 186 K C 0.130 176.741 176.600 0.018 0.000 0.987 186 K CA 0.116 56.415 56.287 0.021 0.000 1.048 186 K CB 0.284 32.803 32.500 0.032 0.000 0.879 186 K HN 0.249 nan 8.250 nan 0.000 0.491 187 Q N 3.857 123.667 119.800 0.016 0.000 3.184 187 Q HA 0.093 4.428 4.340 -0.009 0.000 0.288 187 Q C -0.968 175.049 176.000 0.028 0.000 1.412 187 Q CA 0.586 56.400 55.803 0.018 0.000 0.991 187 Q CB 0.039 28.785 28.738 0.014 0.000 1.688 187 Q HN 0.478 nan 8.270 nan 0.000 0.554 188 E N 0.717 120.937 120.200 0.034 0.000 2.304 188 E HA 0.447 4.792 4.350 -0.009 0.000 0.277 188 E C -1.405 175.226 176.600 0.051 0.000 0.898 188 E CA -0.446 55.978 56.400 0.041 0.000 0.764 188 E CB 1.779 31.503 29.700 0.039 0.000 1.216 188 E HN 0.077 nan 8.360 nan 0.000 0.419 189 D N 0.452 120.885 120.400 0.055 0.000 2.755 189 D HA 0.451 5.086 4.640 -0.009 0.000 0.277 189 D C -1.311 175.028 176.300 0.065 0.000 1.261 189 D CA -0.303 53.737 54.000 0.067 0.000 0.759 189 D CB 1.538 42.366 40.800 0.046 0.000 1.279 189 D HN 0.446 nan 8.370 nan 0.000 0.420 190 A N -0.079 122.786 122.820 0.076 0.000 2.251 190 A HA 0.703 5.018 4.320 -0.009 0.000 0.278 190 A C 0.118 177.719 177.584 0.028 0.000 1.206 190 A CA 0.038 52.108 52.037 0.056 0.000 0.822 190 A CB 0.427 19.459 19.000 0.054 0.000 1.187 190 A HN 0.708 nan 8.150 nan 0.000 0.504 191 c N -2.316 116.300 118.600 0.027 0.000 3.284 191 c HA 0.483 5.048 4.570 -0.009 0.000 0.348 191 c C -0.396 173.720 174.090 0.043 0.000 1.448 191 c CA -0.533 55.813 56.329 0.029 0.000 1.223 191 c CB 0.782 43.309 42.510 0.028 0.000 1.588 191 c HN 1.095 nan 8.230 nan 0.000 0.451 192 Q N 0.721 120.550 119.800 0.050 0.000 2.333 192 Q HA 0.386 4.721 4.340 -0.009 0.000 0.299 192 Q C 1.167 177.214 176.000 0.079 0.000 1.067 192 Q CA 1.995 57.843 55.803 0.075 0.000 0.943 192 Q CB 0.335 29.111 28.738 0.065 0.000 1.233 192 Q HN 1.815 nan 8.270 nan 0.000 0.401 193 G N 3.565 112.428 108.800 0.105 0.000 2.284 193 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.230 193 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.230 193 G C 0.464 175.412 174.900 0.081 0.000 1.021 193 G CA 0.287 45.444 45.100 0.094 0.000 0.619 193 G HN 0.757 nan 8.290 nan 0.000 0.510 194 D N 1.322 121.769 120.400 0.079 0.000 2.277 194 D HA 0.147 4.782 4.640 -0.009 0.000 0.208 194 D C 1.518 177.859 176.300 0.068 0.000 0.962 194 D CA 0.941 54.985 54.000 0.073 0.000 0.865 194 D CB -0.131 40.708 40.800 0.064 0.000 0.939 194 D HN 0.431 nan 8.370 nan 0.000 0.510 195 S N -0.442 115.309 115.700 0.085 0.000 2.599 195 S HA 0.245 4.709 4.470 -0.009 0.000 0.303 195 S C 1.618 176.225 174.600 0.010 0.000 1.267 195 S CA 0.783 59.048 58.200 0.109 0.000 1.055 195 S CB 0.793 64.156 63.200 0.270 0.000 0.790 195 S HN 0.483 nan 8.310 nan 0.000 0.500 196 G N 1.949 110.747 108.800 -0.002 0.000 2.253 196 G HA2 -0.201 3.754 3.960 -0.009 0.000 0.251 196 G HA3 -0.201 3.754 3.960 -0.009 0.000 0.251 196 G C 0.462 175.378 174.900 0.027 0.000 0.998 196 G CA 0.100 45.170 45.100 -0.050 0.000 0.621 196 G HN 1.148 nan 8.290 nan 0.000 0.524 197 G N 0.619 109.459 108.800 0.067 0.000 2.588 197 G HA2 0.616 4.571 3.960 -0.009 0.000 0.278 197 G HA3 0.616 4.571 3.960 -0.009 0.000 0.278 197 G C -2.244 172.762 174.900 0.176 0.000 1.307 197 G CA -0.337 44.832 45.100 0.114 0.000 1.016 197 G HN 0.334 nan 8.290 nan 0.000 0.503 198 P HA 0.193 nan 4.420 nan 0.000 0.281 198 P C -0.962 176.496 177.300 0.263 0.000 1.249 198 P CA -0.191 63.047 63.100 0.231 0.000 0.810 198 P CB 1.183 33.036 31.700 0.255 0.000 1.008 199 H N 2.209 121.375 119.070 0.161 0.000 2.800 199 H HA 0.448 4.999 4.556 -0.008 0.000 0.322 199 H C -1.306 174.070 175.328 0.080 0.000 0.979 199 H CA -0.698 55.406 56.048 0.093 0.000 1.277 199 H CB 1.057 30.830 29.762 0.019 0.000 1.484 199 H HN 0.185 nan 8.280 nan 0.000 0.512 200 V N 2.691 122.541 119.914 -0.107 0.000 3.019 200 V HA 0.717 4.832 4.120 -0.009 0.000 0.317 200 V C -0.207 175.866 176.094 -0.036 0.000 1.094 200 V CA -0.765 61.522 62.300 -0.022 0.000 1.000 200 V CB 1.861 33.589 31.823 -0.158 0.000 1.060 200 V HN 0.718 nan 8.190 nan 0.000 0.443 201 T N 2.504 117.118 114.554 0.101 0.000 2.824 201 T HA 0.506 4.851 4.350 -0.009 0.000 0.282 201 T C -0.357 174.397 174.700 0.090 0.000 0.993 201 T CA -0.452 61.714 62.100 0.110 0.000 0.967 201 T CB 1.390 70.369 68.868 0.185 0.000 0.960 201 T HN 0.924 nan 8.240 nan 0.000 0.441 202 R N 2.510 122.972 120.500 -0.062 0.000 2.410 202 R HA 0.559 4.894 4.340 -0.009 0.000 0.288 202 R C -1.475 174.850 176.300 0.043 0.000 1.051 202 R CA -0.414 55.484 56.100 -0.336 0.000 1.021 202 R CB 0.491 30.405 30.300 -0.643 0.000 1.032 202 R HN 0.583 nan 8.270 nan 0.000 0.481 203 F N 4.063 123.997 119.950 -0.027 0.000 2.730 203 F HA 0.246 4.767 4.527 -0.009 0.000 0.335 203 F C -0.705 175.160 175.800 0.108 0.000 1.212 203 F CA -0.645 57.415 58.000 0.100 0.000 1.016 203 F CB 1.063 40.216 39.000 0.255 0.000 1.290 203 F HN 0.698 nan 8.300 nan 0.000 0.495 204 K N 5.850 126.005 120.400 -0.408 0.000 3.451 204 K HA -0.245 4.070 4.320 -0.009 0.000 0.273 204 K C -0.341 176.205 176.600 -0.090 0.000 0.944 204 K CA 1.140 57.272 56.287 -0.258 0.000 0.734 204 K CB -1.040 31.308 32.500 -0.254 0.000 1.437 204 K HN 0.870 nan 8.250 nan 0.000 0.454 205 D N -2.261 118.069 120.400 -0.116 0.000 3.077 205 D HA -0.145 4.490 4.640 -0.009 0.000 0.217 205 D C -0.333 175.951 176.300 -0.026 0.000 1.162 205 D CA 1.982 55.949 54.000 -0.055 0.000 0.943 205 D CB -1.042 39.768 40.800 0.017 0.000 1.122 205 D HN 0.494 nan 8.370 nan 0.000 0.413 206 T N 0.240 114.741 114.554 -0.089 0.000 2.829 206 T HA 0.497 4.842 4.350 -0.009 0.000 0.280 206 T C -0.346 174.140 174.700 -0.357 0.000 0.999 206 T CA -0.471 61.552 62.100 -0.127 0.000 0.983 206 T CB 1.301 70.116 68.868 -0.088 0.000 0.968 206 T HN -0.107 nan 8.240 nan 0.000 0.446 207 Y N 1.888 121.943 120.300 -0.408 0.000 2.331 207 Y HA 0.579 5.124 4.550 -0.009 0.000 0.338 207 Y C -0.391 175.077 175.900 -0.720 0.000 0.992 207 Y CA -1.154 56.670 58.100 -0.459 0.000 1.121 207 Y CB 0.738 38.799 38.460 -0.665 0.000 1.184 207 Y HN 0.538 nan 8.280 nan 0.000 0.469 208 F N 1.803 121.713 119.950 -0.067 0.000 2.469 208 F HA 0.528 5.050 4.527 -0.009 0.000 0.332 208 F C -0.235 175.535 175.800 -0.049 0.000 1.103 208 F CA -1.375 56.606 58.000 -0.033 0.000 0.979 208 F CB 1.175 40.224 39.000 0.081 0.000 1.137 208 F HN 0.072 nan 8.300 nan 0.000 0.463 209 V N 1.663 121.648 119.914 0.118 0.000 2.572 209 V HA 0.168 4.283 4.120 -0.009 0.000 0.291 209 V C 0.565 176.791 176.094 0.221 0.000 1.039 209 V CA 0.270 62.644 62.300 0.123 0.000 1.055 209 V CB 0.572 32.469 31.823 0.123 0.000 0.969 209 V HN 1.036 nan 8.190 nan 0.000 0.482 210 T N 0.010 114.742 114.554 0.297 0.000 2.969 210 T HA 0.474 4.819 4.350 -0.009 0.000 0.258 210 T C 0.596 175.517 174.700 0.368 0.000 0.962 210 T CA 0.420 62.697 62.100 0.296 0.000 0.903 210 T CB 0.745 69.803 68.868 0.317 0.000 1.177 210 T HN 1.077 nan 8.240 nan 0.000 0.511 211 G N 0.603 109.660 108.800 0.429 0.000 2.660 211 G HA2 0.669 4.624 3.960 -0.009 0.000 0.290 211 G HA3 0.669 4.624 3.960 -0.009 0.000 0.290 211 G C -2.013 173.098 174.900 0.352 0.000 1.432 211 G CA -0.964 44.382 45.100 0.410 0.000 0.807 211 G HN 0.306 nan 8.290 nan 0.000 0.485 212 I N 0.744 121.491 120.570 0.294 0.000 2.436 212 I HA 0.274 4.439 4.170 -0.009 0.000 0.289 212 I C 0.178 176.410 176.117 0.192 0.000 1.010 212 I CA -1.081 60.355 61.300 0.226 0.000 1.098 212 I CB 2.260 40.341 38.000 0.135 0.000 1.266 212 I HN 0.171 nan 8.210 nan 0.000 0.434 213 V N 5.293 125.314 119.914 0.178 0.000 2.506 213 V HA -0.078 4.037 4.120 -0.009 0.000 0.296 213 V C 0.887 176.966 176.094 -0.025 0.000 1.004 213 V CA 0.849 63.121 62.300 -0.047 0.000 1.150 213 V CB 0.562 32.410 31.823 0.042 0.000 0.911 213 V HN 0.976 nan 8.190 nan 0.000 0.476 214 S N 5.002 120.613 115.700 -0.149 0.000 2.942 214 S HA 0.373 4.837 4.470 -0.009 0.000 0.220 214 S C -0.082 174.689 174.600 0.285 0.000 0.945 214 S CA 0.042 58.340 58.200 0.163 0.000 0.851 214 S CB 0.529 63.818 63.200 0.148 0.000 0.820 214 S HN 0.886 nan 8.310 nan 0.000 0.624 215 W N -0.124 121.105 121.300 -0.119 0.000 3.066 215 W HA 0.657 5.317 4.660 -0.001 0.000 0.330 215 W C -0.743 175.658 176.519 -0.198 0.000 1.253 215 W CA -0.813 56.428 57.345 -0.175 0.000 1.187 215 W CB 0.374 29.648 29.460 -0.311 0.000 1.434 215 W HN 0.443 nan 8.180 nan 0.000 0.572 216 G N 0.250 109.085 108.800 0.059 0.000 2.690 216 G HA2 0.461 4.416 3.960 -0.009 0.000 0.293 216 G HA3 0.461 4.416 3.960 -0.009 0.000 0.293 216 G C -1.691 173.326 174.900 0.195 0.000 1.399 216 G CA -0.934 44.148 45.100 -0.031 0.000 0.890 216 G HN 0.406 nan 8.290 nan 0.000 0.485 217 E N 0.942 121.265 120.200 0.204 0.000 1.858 217 E HA 0.412 4.757 4.350 -0.009 0.000 0.267 217 E C 1.047 177.705 176.600 0.097 0.000 1.215 217 E CA 0.707 57.225 56.400 0.197 0.000 0.952 217 E CB 0.384 30.244 29.700 0.266 0.000 1.058 217 E HN 1.187 nan 8.360 nan 0.000 0.407 221 A N 1.644 124.470 122.820 0.010 0.000 2.887 221 A HA -0.223 4.092 4.320 -0.009 0.000 0.257 221 A C 1.094 178.668 177.584 -0.016 0.000 1.372 221 A CA 1.883 53.922 52.037 0.003 0.000 0.879 221 A CB -1.514 17.500 19.000 0.024 0.000 1.082 221 A HN 0.933 nan 8.150 nan 0.000 0.703 222 R N -0.919 119.566 120.500 -0.026 0.000 1.419 222 R HA 0.317 4.652 4.340 -0.009 0.000 0.062 222 R C 1.974 178.227 176.300 -0.079 0.000 0.448 222 R CA 0.333 56.411 56.100 -0.037 0.000 2.080 222 R CB -0.600 29.686 30.300 -0.024 0.000 0.473 222 R HN 1.381 nan 8.270 nan 0.000 0.770 223 G N 1.037 109.737 108.800 -0.167 0.000 2.374 223 G HA2 -0.309 3.646 3.960 -0.009 0.000 0.322 223 G HA3 -0.309 3.646 3.960 -0.009 0.000 0.322 223 G C -0.116 174.579 174.900 -0.341 0.000 0.986 223 G CA 1.303 46.280 45.100 -0.204 0.000 0.712 223 G HN 0.164 nan 8.290 nan 0.000 0.525 224 K N -0.866 119.280 120.400 -0.423 0.000 2.259 224 K HA 0.663 4.978 4.320 -0.009 0.000 0.249 224 K C -0.778 175.471 176.600 -0.585 0.000 0.942 224 K CA -0.792 55.261 56.287 -0.391 0.000 0.816 224 K CB 1.649 34.064 32.500 -0.143 0.000 1.155 224 K HN 0.149 nan 8.250 nan 0.000 0.428 225 Y N -1.197 119.084 120.300 -0.030 0.000 2.630 225 Y HA 0.498 5.042 4.550 -0.009 0.000 0.337 225 Y C 1.060 176.882 175.900 -0.130 0.000 1.051 225 Y CA -1.110 56.964 58.100 -0.045 0.000 1.121 225 Y CB 1.312 39.756 38.460 -0.026 0.000 1.299 225 Y HN 0.671 nan 8.280 nan 0.000 0.498 226 G N 1.740 110.595 108.800 0.092 0.000 2.380 226 G HA2 0.472 4.427 3.960 -0.009 0.000 0.262 226 G HA3 0.472 4.427 3.960 -0.009 0.000 0.262 226 G C -0.815 173.890 174.900 -0.324 0.000 1.243 226 G CA -0.354 44.660 45.100 -0.144 0.000 0.865 226 G HN 0.342 nan 8.290 nan 0.000 0.513 227 I N 2.120 122.235 120.570 -0.758 0.000 2.354 227 I HA 0.341 4.506 4.170 -0.009 0.000 0.292 227 I C -0.816 174.737 176.117 -0.940 0.000 0.989 227 I CA -1.084 59.700 61.300 -0.860 0.000 1.188 227 I CB 0.890 37.983 38.000 -1.512 0.000 1.342 227 I HN 0.382 nan 8.210 nan 0.000 0.457 228 Y N 2.841 122.733 120.300 -0.680 0.000 2.468 228 Y HA 0.352 4.897 4.550 -0.007 0.000 0.342 228 Y C 0.961 176.612 175.900 -0.415 0.000 1.021 228 Y CA -0.807 56.922 58.100 -0.618 0.000 1.079 228 Y CB 1.755 39.527 38.460 -1.146 0.000 1.226 228 Y HN 0.442 nan 8.280 nan 0.000 0.460 229 T N 2.683 117.240 114.554 0.006 0.000 2.928 229 T HA 0.008 4.353 4.350 -0.009 0.000 0.305 229 T C 0.036 174.916 174.700 0.300 0.000 1.035 229 T CA -0.391 61.800 62.100 0.151 0.000 1.145 229 T CB 0.186 69.136 68.868 0.137 0.000 0.963 229 T HN 0.391 nan 8.240 nan 0.000 0.545 230 K N 3.787 124.426 120.400 0.399 0.000 2.220 230 K HA 0.186 4.501 4.320 -0.009 0.000 0.283 230 K C 1.033 177.867 176.600 0.390 0.000 1.098 230 K CA -0.336 56.226 56.287 0.459 0.000 0.928 230 K CB -0.027 32.656 32.500 0.304 0.000 1.214 230 K HN 0.393 nan 8.250 nan 0.000 0.442 231 V N 2.931 123.073 119.914 0.381 0.000 2.392 231 V HA -0.285 3.830 4.120 -0.009 0.000 0.249 231 V C 2.292 178.542 176.094 0.260 0.000 1.059 231 V CA 2.477 64.990 62.300 0.356 0.000 1.051 231 V CB -0.692 31.306 31.823 0.293 0.000 0.658 231 V HN 0.945 nan 8.190 nan 0.000 0.455 232 T N -1.543 113.088 114.554 0.128 0.000 3.007 232 T HA -0.054 4.291 4.350 -0.009 0.000 0.270 232 T C 1.714 176.406 174.700 -0.013 0.000 1.107 232 T CA 1.167 63.294 62.100 0.046 0.000 1.118 232 T CB -0.326 68.516 68.868 -0.042 0.000 0.889 232 T HN 0.476 nan 8.240 nan 0.000 0.506 233 A N 0.185 122.937 122.820 -0.113 0.000 2.167 233 A HA 0.378 4.693 4.320 -0.009 0.000 0.214 233 A C 1.215 178.504 177.584 -0.492 0.000 1.151 233 A CA 0.276 52.064 52.037 -0.414 0.000 0.735 233 A CB -0.605 17.942 19.000 -0.754 0.000 0.802 233 A HN 0.563 nan 8.150 nan 0.000 0.467 234 F N -1.326 118.708 119.950 0.139 0.000 2.735 234 F HA 0.342 4.864 4.527 -0.009 0.000 0.308 234 F C 1.233 177.215 175.800 0.304 0.000 1.112 234 F CA -0.440 57.704 58.000 0.240 0.000 1.235 234 F CB -0.012 39.110 39.000 0.203 0.000 1.027 234 F HN 0.030 nan 8.300 nan 0.000 0.528 235 L N -0.423 120.993 121.223 0.321 0.000 2.056 235 L HA -0.202 4.133 4.340 -0.009 0.000 0.207 235 L C 2.526 179.533 176.870 0.227 0.000 1.078 235 L CA 1.159 56.151 54.840 0.252 0.000 0.749 235 L CB -0.591 41.564 42.059 0.159 0.000 0.901 235 L HN -0.069 nan 8.230 nan 0.000 0.433 236 K N -0.964 119.566 120.400 0.217 0.000 2.057 236 K HA -0.257 4.058 4.320 -0.009 0.000 0.207 236 K C 1.543 178.274 176.600 0.218 0.000 1.049 236 K CA 1.705 58.100 56.287 0.179 0.000 0.931 236 K CB -0.916 31.680 32.500 0.161 0.000 0.714 236 K HN 0.567 nan 8.250 nan 0.000 0.440 237 W N 1.038 122.443 121.300 0.174 0.000 2.355 237 W HA -0.119 4.536 4.660 -0.008 0.000 0.309 237 W C 1.723 178.312 176.519 0.118 0.000 1.206 237 W CA 1.647 59.102 57.345 0.184 0.000 1.284 237 W CB -0.297 29.384 29.460 0.369 0.000 1.145 237 W HN 0.132 nan 8.180 nan 0.000 0.502 238 I N 0.148 120.940 120.570 0.369 0.000 2.208 238 I HA -0.343 3.822 4.170 -0.009 0.000 0.245 238 I C 2.403 178.446 176.117 -0.124 0.000 1.097 238 I CA 1.868 63.218 61.300 0.082 0.000 1.363 238 I CB -0.810 37.331 38.000 0.235 0.000 1.051 238 I HN 0.021 nan 8.210 nan 0.000 0.413 239 D N 0.847 121.227 120.400 -0.034 0.000 2.106 239 D HA -0.202 4.433 4.640 -0.009 0.000 0.191 239 D C 2.366 178.568 176.300 -0.164 0.000 0.997 239 D CA 1.503 55.456 54.000 -0.078 0.000 0.834 239 D CB 0.002 40.794 40.800 -0.014 0.000 0.956 239 D HN 0.300 nan 8.370 nan 0.000 0.448 240 R N 0.393 120.785 120.500 -0.180 0.000 2.094 240 R HA -0.103 4.232 4.340 -0.009 0.000 0.239 240 R C 2.568 178.665 176.300 -0.337 0.000 1.137 240 R CA 1.336 57.298 56.100 -0.231 0.000 0.943 240 R CB -0.404 29.756 30.300 -0.232 0.000 0.850 240 R HN 0.057 nan 8.270 nan 0.000 0.433 241 S N 0.825 116.202 115.700 -0.539 0.000 2.420 241 S HA -0.132 4.333 4.470 -0.009 0.000 0.237 241 S C 1.763 176.083 174.600 -0.467 0.000 1.023 241 S CA 1.347 59.214 58.200 -0.555 0.000 0.991 241 S CB -0.071 62.641 63.200 -0.815 0.000 0.792 241 S HN 0.309 nan 8.310 nan 0.000 0.488 242 M N 0.087 119.354 119.600 -0.555 0.000 2.495 242 M HA 0.170 4.645 4.480 -0.009 0.000 0.237 242 M C -0.042 176.052 176.300 -0.345 0.000 1.131 242 M CA 0.172 54.950 55.300 -0.871 0.000 1.032 242 M CB 0.070 32.193 32.600 -0.796 0.000 1.513 242 M HN -0.005 nan 8.290 nan 0.000 0.488 243 K N 0.000 120.268 120.400 -0.220 0.000 2.780 243 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 243 K CA 0.000 56.220 56.287 -0.111 0.000 0.838 243 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543