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 3enw_1_B DATA FIRST_RESID 2 DATA SEQUENCE TQDEMKKAAG WAALKYVEKG SIVGVGTGST VNHFIDALGT MSEEIKGAVS DATA SEQUENCE SSVASTEKLE ALGIKIFDCN EVASLDIYVD GADEINADRE MIKGGGAALT DATA SEQUENCE REKIVAAIAD KFICIVDGTK AVDVLGTFPL PVEVIPMARS YVARQLVKLG DATA SEQUENCE GDPCYREGVI TDNGNVILDV YGMKITNPKQ LEDQINAIPG VVTVGLFAHR DATA SEQUENCE GADVVITGTP EGAKIEE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.714 174.700 0.024 0.000 1.109 2 T CA 0.000 62.113 62.100 0.021 0.000 1.349 2 T CB 0.000 68.877 68.868 0.015 0.000 0.612 3 Q N 0.795 120.606 119.800 0.018 0.000 2.373 3 Q HA 0.333 4.671 4.340 -0.004 0.000 0.255 3 Q C -0.265 175.749 176.000 0.023 0.000 0.980 3 Q CA -0.473 55.341 55.803 0.019 0.000 0.882 3 Q CB 0.615 29.359 28.738 0.010 0.000 1.249 3 Q HN 0.546 nan 8.270 nan 0.000 0.438 4 D N 1.465 121.885 120.400 0.035 0.000 2.219 4 D HA -0.146 4.491 4.640 -0.004 0.000 0.205 4 D C 1.386 177.657 176.300 -0.048 0.000 0.970 4 D CA 0.956 54.986 54.000 0.049 0.000 0.851 4 D CB 0.345 41.212 40.800 0.113 0.000 0.943 4 D HN 0.587 nan 8.370 nan 0.000 0.488 5 E N 0.909 121.084 120.200 -0.041 0.000 2.033 5 E HA -0.193 4.154 4.350 -0.004 0.000 0.199 5 E C 2.288 178.850 176.600 -0.064 0.000 1.011 5 E CA 0.787 57.147 56.400 -0.066 0.000 0.815 5 E CB -0.425 29.253 29.700 -0.036 0.000 0.755 5 E HN 0.379 nan 8.360 nan 0.000 0.451 6 M N 0.781 120.363 119.600 -0.030 0.000 2.082 6 M HA -0.217 4.260 4.480 -0.004 0.000 0.258 6 M C 2.353 178.647 176.300 -0.011 0.000 1.069 6 M CA 1.700 56.991 55.300 -0.014 0.000 1.102 6 M CB -0.337 32.263 32.600 -0.001 0.000 1.336 6 M HN 0.011 nan 8.290 nan 0.000 0.404 7 K N -0.037 120.357 120.400 -0.009 0.000 2.057 7 K HA -0.190 4.127 4.320 -0.004 0.000 0.207 7 K C 2.050 178.643 176.600 -0.011 0.000 1.049 7 K CA 1.329 57.637 56.287 0.034 0.000 0.931 7 K CB -0.186 32.383 32.500 0.115 0.000 0.714 7 K HN 0.237 nan 8.250 nan 0.000 0.440 8 K N 0.827 121.065 120.400 -0.270 0.000 2.002 8 K HA -0.159 4.158 4.320 -0.004 0.000 0.209 8 K C 2.142 178.764 176.600 0.038 0.000 1.048 8 K CA 1.356 57.381 56.287 -0.437 0.000 0.930 8 K CB -0.165 31.990 32.500 -0.576 0.000 0.714 8 K HN 0.132 nan 8.250 nan 0.000 0.438 9 A N 1.081 123.907 122.820 0.010 0.000 1.892 9 A HA -0.221 4.096 4.320 -0.004 0.000 0.218 9 A C 2.357 180.016 177.584 0.124 0.000 1.188 9 A CA 2.325 54.404 52.037 0.070 0.000 0.631 9 A CB -1.109 17.904 19.000 0.021 0.000 0.822 9 A HN 0.522 nan 8.150 nan 0.000 0.447 10 A N -0.698 122.176 122.820 0.089 0.000 1.883 10 A HA 0.099 4.417 4.320 -0.004 0.000 0.217 10 A C 2.478 180.142 177.584 0.133 0.000 1.186 10 A CA 2.105 54.197 52.037 0.090 0.000 0.624 10 A CB -1.511 17.518 19.000 0.048 0.000 0.822 10 A HN 0.826 nan 8.150 nan 0.000 0.444 11 G N -1.595 107.306 108.800 0.167 0.000 2.446 11 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.217 11 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.217 11 G C 1.373 176.413 174.900 0.234 0.000 1.168 11 G CA 1.050 46.273 45.100 0.206 0.000 0.771 11 G HN 0.640 nan 8.290 nan 0.000 0.551 12 W N 0.928 122.315 121.300 0.146 0.000 2.418 12 W HA 0.259 4.916 4.660 -0.005 0.000 0.292 12 W C 2.987 179.589 176.519 0.138 0.000 1.213 12 W CA 0.898 58.315 57.345 0.120 0.000 1.283 12 W CB -0.296 29.197 29.460 0.055 0.000 1.119 12 W HN 0.262 nan 8.180 nan 0.000 0.542 13 A N 0.467 123.474 122.820 0.313 0.000 2.032 13 A HA -0.139 4.179 4.320 -0.004 0.000 0.221 13 A C 2.058 179.813 177.584 0.286 0.000 1.165 13 A CA 2.207 54.390 52.037 0.243 0.000 0.645 13 A CB -1.071 18.038 19.000 0.181 0.000 0.807 13 A HN 0.210 nan 8.150 nan 0.000 0.453 14 A N -1.069 121.933 122.820 0.305 0.000 2.067 14 A HA 0.156 4.474 4.320 -0.004 0.000 0.217 14 A C 1.897 179.771 177.584 0.484 0.000 1.156 14 A CA 1.204 53.453 52.037 0.352 0.000 0.683 14 A CB -0.426 18.617 19.000 0.073 0.000 0.808 14 A HN 0.476 nan 8.150 nan 0.000 0.455 15 L N 0.677 122.127 121.223 0.378 0.000 2.034 15 L HA -0.263 4.075 4.340 -0.004 0.000 0.217 15 L C 2.225 179.203 176.870 0.181 0.000 1.077 15 L CA 2.306 57.279 54.840 0.221 0.000 0.769 15 L CB -0.592 41.532 42.059 0.108 0.000 0.890 15 L HN 0.437 nan 8.230 nan 0.000 0.435 16 K N -1.714 118.764 120.400 0.129 0.000 2.242 16 K HA -0.252 4.065 4.320 -0.004 0.000 0.206 16 K C 1.662 178.155 176.600 -0.178 0.000 1.045 16 K CA 1.962 58.213 56.287 -0.060 0.000 0.930 16 K CB -0.503 31.884 32.500 -0.189 0.000 0.726 16 K HN 0.428 nan 8.250 nan 0.000 0.462 17 Y N 0.282 120.631 120.300 0.082 0.000 2.466 17 Y HA 0.077 4.625 4.550 -0.003 0.000 0.272 17 Y C 0.556 176.496 175.900 0.066 0.000 1.169 17 Y CA -0.380 57.756 58.100 0.060 0.000 1.285 17 Y CB 0.637 39.120 38.460 0.039 0.000 1.078 17 Y HN -0.258 nan 8.280 nan 0.000 0.523 18 V N 1.551 121.579 119.914 0.190 0.000 2.408 18 V HA 0.080 4.198 4.120 -0.004 0.000 0.267 18 V C 0.004 176.140 176.094 0.070 0.000 1.047 18 V CA -0.833 61.548 62.300 0.136 0.000 0.937 18 V CB 1.045 32.942 31.823 0.123 0.000 0.999 18 V HN 0.121 nan 8.190 nan 0.000 0.472 19 E N 4.207 124.443 120.200 0.059 0.000 2.289 19 E HA 0.232 4.580 4.350 -0.004 0.000 0.278 19 E C 0.245 176.858 176.600 0.021 0.000 1.032 19 E CA -0.450 55.969 56.400 0.032 0.000 0.854 19 E CB 0.657 30.374 29.700 0.028 0.000 1.046 19 E HN 0.603 nan 8.360 nan 0.000 0.409 20 K N 2.902 123.310 120.400 0.013 0.000 2.550 20 K HA -0.057 4.261 4.320 -0.004 0.000 0.280 20 K C 0.809 177.412 176.600 0.005 0.000 0.987 20 K CA 1.252 57.544 56.287 0.008 0.000 1.048 20 K CB -0.057 32.447 32.500 0.006 0.000 0.879 20 K HN 0.739 nan 8.250 nan 0.000 0.491 21 G N 2.039 110.841 108.800 0.004 0.000 2.234 21 G HA2 -0.342 3.615 3.960 -0.004 0.000 0.260 21 G HA3 -0.342 3.615 3.960 -0.004 0.000 0.260 21 G C 0.078 174.969 174.900 -0.015 0.000 0.987 21 G CA 0.509 45.608 45.100 -0.002 0.000 0.625 21 G HN 1.001 nan 8.290 nan 0.000 0.532 22 S N -0.096 115.598 115.700 -0.011 0.000 2.600 22 S HA 0.663 5.130 4.470 -0.004 0.000 0.265 22 S C 0.314 174.891 174.600 -0.039 0.000 1.325 22 S CA -0.455 57.731 58.200 -0.023 0.000 1.002 22 S CB 1.499 64.702 63.200 0.004 0.000 0.921 22 S HN 0.595 nan 8.310 nan 0.000 0.554 23 I N 1.993 122.517 120.570 -0.077 0.000 2.330 23 I HA 0.276 4.444 4.170 -0.004 0.000 0.289 23 I C -0.823 175.287 176.117 -0.012 0.000 1.001 23 I CA -0.898 60.348 61.300 -0.090 0.000 1.193 23 I CB 1.488 39.329 38.000 -0.265 0.000 1.345 23 I HN 0.396 nan 8.210 nan 0.000 0.461 24 V N 5.534 125.475 119.914 0.045 0.000 2.432 24 V HA 0.339 4.456 4.120 -0.004 0.000 0.275 24 V C 0.934 177.087 176.094 0.099 0.000 1.043 24 V CA -0.626 61.725 62.300 0.084 0.000 0.925 24 V CB 1.324 33.231 31.823 0.139 0.000 0.985 24 V HN 0.887 nan 8.190 nan 0.000 0.466 25 G N 4.110 112.969 108.800 0.098 0.000 2.354 25 G HA2 0.437 4.394 3.960 -0.004 0.000 0.266 25 G HA3 0.437 4.394 3.960 -0.004 0.000 0.266 25 G C -0.574 174.350 174.900 0.039 0.000 1.242 25 G CA -0.032 45.173 45.100 0.174 0.000 0.923 25 G HN 0.547 nan 8.290 nan 0.000 0.476 26 V N 2.589 122.541 119.914 0.064 0.000 2.604 26 V HA 0.757 4.875 4.120 -0.004 0.000 0.305 26 V C 0.970 176.989 176.094 -0.124 0.000 1.043 26 V CA 0.023 62.276 62.300 -0.078 0.000 0.888 26 V CB 1.588 33.460 31.823 0.081 0.000 0.995 26 V HN 0.906 nan 8.190 nan 0.000 0.429 27 G N 3.064 111.635 108.800 -0.382 0.000 2.882 27 G HA2 0.656 4.613 3.960 -0.004 0.000 0.164 27 G HA3 0.656 4.613 3.960 -0.004 0.000 0.164 27 G C -0.322 174.524 174.900 -0.089 0.000 1.429 27 G CA -0.199 44.749 45.100 -0.254 0.000 1.059 27 G HN 0.643 nan 8.290 nan 0.000 0.581 28 T N -1.471 113.036 114.554 -0.077 0.000 2.906 28 T HA 0.733 5.081 4.350 -0.004 0.000 0.295 28 T C -0.003 174.666 174.700 -0.051 0.000 1.061 28 T CA 0.327 62.404 62.100 -0.038 0.000 1.000 28 T CB 1.686 70.555 68.868 0.002 0.000 1.103 28 T HN 2.023 nan 8.240 nan 0.000 0.486 29 G N 0.529 109.308 108.800 -0.036 0.000 2.371 29 G HA2 0.065 4.023 3.960 -0.004 0.000 0.663 29 G HA3 0.065 4.023 3.960 -0.004 0.000 0.663 29 G C 0.603 175.483 174.900 -0.034 0.000 1.311 29 G CA -0.123 44.959 45.100 -0.029 0.000 0.985 29 G HN 0.610 nan 8.290 nan 0.000 0.566 30 S N -0.702 114.988 115.700 -0.017 0.000 2.370 30 S HA -0.131 4.336 4.470 -0.004 0.000 0.226 30 S C 2.588 177.203 174.600 0.025 0.000 1.033 30 S CA 2.592 60.783 58.200 -0.015 0.000 1.011 30 S CB -0.410 62.811 63.200 0.035 0.000 0.852 30 S HN 0.884 nan 8.310 nan 0.000 0.457 31 T N 1.716 116.314 114.554 0.072 0.000 2.777 31 T HA -0.009 4.338 4.350 -0.004 0.000 0.266 31 T C 1.915 176.668 174.700 0.090 0.000 1.040 31 T CA 0.950 63.132 62.100 0.136 0.000 1.141 31 T CB -0.383 68.520 68.868 0.058 0.000 0.868 31 T HN 0.175 nan 8.240 nan 0.000 0.444 32 V N 2.643 122.557 119.914 -0.000 0.000 2.490 32 V HA -0.170 3.947 4.120 -0.004 0.000 0.250 32 V C 2.391 178.493 176.094 0.013 0.000 1.061 32 V CA 1.380 63.674 62.300 -0.010 0.000 1.064 32 V CB -0.611 31.165 31.823 -0.079 0.000 0.670 32 V HN 0.457 nan 8.190 nan 0.000 0.461 33 N N -0.600 118.055 118.700 -0.076 0.000 2.223 33 N HA -0.150 4.588 4.740 -0.004 0.000 0.185 33 N C 1.718 177.101 175.510 -0.212 0.000 1.016 33 N CA 1.230 54.182 53.050 -0.162 0.000 0.863 33 N CB -0.393 37.957 38.487 -0.229 0.000 0.983 33 N HN 0.581 nan 8.380 nan 0.000 0.429 34 H N -0.921 118.139 119.070 -0.017 0.000 2.428 34 H HA -0.052 4.502 4.556 -0.005 0.000 0.296 34 H C 1.775 176.899 175.328 -0.340 0.000 1.062 34 H CA 0.546 56.553 56.048 -0.069 0.000 1.350 34 H CB -0.444 29.373 29.762 0.092 0.000 1.403 34 H HN 0.233 nan 8.280 nan 0.000 0.533 35 F N 1.635 121.454 119.950 -0.218 0.000 2.186 35 F HA -0.121 4.405 4.527 -0.002 0.000 0.299 35 F C 2.281 177.872 175.800 -0.348 0.000 1.090 35 F CA 0.881 58.695 58.000 -0.310 0.000 1.307 35 F CB -0.460 38.422 39.000 -0.196 0.000 1.019 35 F HN -0.049 nan 8.300 nan 0.000 0.489 36 I N 0.183 120.566 120.570 -0.312 0.000 2.252 36 I HA -0.279 3.889 4.170 -0.004 0.000 0.245 36 I C 2.016 177.879 176.117 -0.423 0.000 1.102 36 I CA 1.276 62.361 61.300 -0.358 0.000 1.385 36 I CB -0.722 37.187 38.000 -0.152 0.000 1.064 36 I HN 0.083 nan 8.210 nan 0.000 0.414 37 D N 1.472 121.637 120.400 -0.393 0.000 2.126 37 D HA -0.230 4.407 4.640 -0.004 0.000 0.190 37 D C 2.254 178.104 176.300 -0.751 0.000 1.001 37 D CA 1.907 55.673 54.000 -0.391 0.000 0.841 37 D CB -0.235 40.469 40.800 -0.161 0.000 0.949 37 D HN 0.383 nan 8.370 nan 0.000 0.446 38 A N 0.567 122.561 122.820 -1.376 0.000 1.877 38 A HA -0.155 4.162 4.320 -0.004 0.000 0.216 38 A C 2.233 179.396 177.584 -0.702 0.000 1.186 38 A CA 1.032 52.209 52.037 -1.432 0.000 0.620 38 A CB -0.827 17.407 19.000 -1.276 0.000 0.822 38 A HN 0.205 nan 8.150 nan 0.000 0.443 39 L N 0.149 120.903 121.223 -0.781 0.000 2.079 39 L HA -0.105 4.232 4.340 -0.004 0.000 0.210 39 L C 2.531 179.222 176.870 -0.299 0.000 1.081 39 L CA 1.947 56.462 54.840 -0.541 0.000 0.752 39 L CB -0.969 40.721 42.059 -0.616 0.000 0.896 39 L HN 0.384 nan 8.230 nan 0.000 0.433 40 G N -1.742 106.891 108.800 -0.279 0.000 2.446 40 G HA2 -0.341 3.616 3.960 -0.004 0.000 0.217 40 G HA3 -0.341 3.616 3.960 -0.004 0.000 0.217 40 G C 1.312 176.162 174.900 -0.083 0.000 1.168 40 G CA 1.199 46.210 45.100 -0.147 0.000 0.771 40 G HN 0.492 nan 8.290 nan 0.000 0.551 41 T N -2.458 112.056 114.554 -0.067 0.000 3.699 41 T HA 0.269 4.617 4.350 -0.004 0.000 0.257 41 T C 0.988 175.686 174.700 -0.004 0.000 1.155 41 T CA 1.059 63.170 62.100 0.017 0.000 0.987 41 T CB -0.263 68.687 68.868 0.136 0.000 1.028 41 T HN 0.334 nan 8.240 nan 0.000 0.583 42 M N 0.177 119.754 119.600 -0.039 0.000 4.369 42 M HA 0.103 4.580 4.480 -0.004 0.000 0.576 42 M C 1.357 177.635 176.300 -0.037 0.000 1.928 42 M CA 0.330 55.609 55.300 -0.035 0.000 0.607 42 M CB 0.078 32.646 32.600 -0.054 0.000 1.601 42 M HN 0.336 nan 8.290 nan 0.000 0.627 43 S N 0.103 115.781 115.700 -0.037 0.000 2.343 43 S HA -0.074 4.393 4.470 -0.004 0.000 0.219 43 S C 1.225 175.820 174.600 -0.009 0.000 1.033 43 S CA 1.382 59.564 58.200 -0.029 0.000 1.014 43 S CB -0.384 62.800 63.200 -0.028 0.000 0.915 43 S HN 0.564 nan 8.310 nan 0.000 0.435 44 E N 1.314 121.512 120.200 -0.004 0.000 2.515 44 E HA 0.014 4.361 4.350 -0.004 0.000 0.201 44 E C 1.435 178.039 176.600 0.007 0.000 1.071 44 E CA 0.580 56.982 56.400 0.004 0.000 0.880 44 E CB -0.192 29.510 29.700 0.004 0.000 0.828 44 E HN 0.768 nan 8.360 nan 0.000 0.540 45 E N -0.072 120.130 120.200 0.003 0.000 2.490 45 E HA 0.116 4.464 4.350 -0.004 0.000 0.209 45 E C 0.942 177.547 176.600 0.007 0.000 0.971 45 E CA -0.151 56.252 56.400 0.005 0.000 0.988 45 E CB 0.564 30.266 29.700 0.002 0.000 1.029 45 E HN 0.241 nan 8.360 nan 0.000 0.496 46 I N -2.381 118.194 120.570 0.008 0.000 2.918 46 I HA 0.277 4.444 4.170 -0.004 0.000 0.316 46 I C 1.056 177.192 176.117 0.032 0.000 1.001 46 I CA -0.738 60.570 61.300 0.013 0.000 1.142 46 I CB 1.368 39.373 38.000 0.008 0.000 1.356 46 I HN -0.329 nan 8.210 nan 0.000 0.524 47 K N 1.144 121.563 120.400 0.032 0.000 2.262 47 K HA 0.331 4.649 4.320 -0.004 0.000 0.200 47 K C 0.499 177.213 176.600 0.190 0.000 1.049 47 K CA 0.736 57.064 56.287 0.069 0.000 0.979 47 K CB 0.284 32.775 32.500 -0.016 0.000 0.773 47 K HN 1.051 nan 8.250 nan 0.000 0.474 48 G N -0.612 108.282 108.800 0.157 0.000 2.333 48 G HA2 0.444 4.402 3.960 -0.004 0.000 0.288 48 G HA3 0.444 4.402 3.960 -0.004 0.000 0.288 48 G C -1.923 173.089 174.900 0.186 0.000 1.286 48 G CA -0.278 44.991 45.100 0.282 0.000 0.865 48 G HN 0.222 nan 8.290 nan 0.000 0.506 49 A N -1.382 121.585 122.820 0.245 0.000 2.549 49 A HA 0.820 5.138 4.320 -0.004 0.000 0.297 49 A C -1.309 176.393 177.584 0.197 0.000 1.061 49 A CA -0.461 51.673 52.037 0.162 0.000 0.690 49 A CB 1.987 21.052 19.000 0.107 0.000 1.287 49 A HN 1.687 nan 8.150 nan 0.000 0.402 50 V N 1.337 121.343 119.914 0.153 0.000 2.417 50 V HA 0.694 4.812 4.120 -0.004 0.000 0.291 50 V C 0.342 176.518 176.094 0.136 0.000 1.024 50 V CA -0.297 62.092 62.300 0.148 0.000 0.861 50 V CB 1.608 33.506 31.823 0.125 0.000 0.985 50 V HN 0.969 nan 8.190 nan 0.000 0.436 51 S N 2.532 118.302 115.700 0.117 0.000 2.532 51 S HA 0.474 4.942 4.470 -0.004 0.000 0.301 51 S C 0.731 175.400 174.600 0.115 0.000 1.083 51 S CA 0.051 58.318 58.200 0.111 0.000 1.025 51 S CB 1.848 65.093 63.200 0.075 0.000 1.056 51 S HN 0.957 nan 8.310 nan 0.000 0.494 52 S N 1.867 117.654 115.700 0.144 0.000 2.568 52 S HA 0.361 4.829 4.470 -0.004 0.000 0.232 52 S C 0.138 174.795 174.600 0.095 0.000 0.975 52 S CA -0.284 57.997 58.200 0.136 0.000 0.949 52 S CB -0.028 63.304 63.200 0.219 0.000 0.829 52 S HN 0.586 nan 8.310 nan 0.000 0.479 53 S N -0.229 115.514 115.700 0.071 0.000 2.572 53 S HA 0.501 4.969 4.470 -0.004 0.000 0.274 53 S C 0.609 175.230 174.600 0.035 0.000 1.150 53 S CA -0.568 57.662 58.200 0.049 0.000 0.944 53 S CB 1.528 64.751 63.200 0.038 0.000 1.071 53 S HN 0.026 nan 8.310 nan 0.000 0.479 54 V N 4.513 124.444 119.914 0.028 0.000 2.358 54 V HA -0.046 4.072 4.120 -0.004 0.000 0.246 54 V C 2.789 178.890 176.094 0.013 0.000 1.047 54 V CA 2.405 64.717 62.300 0.020 0.000 1.035 54 V CB -1.148 30.686 31.823 0.019 0.000 0.658 54 V HN 0.950 nan 8.190 nan 0.000 0.452 55 A N -0.553 122.274 122.820 0.011 0.000 1.930 55 A HA -0.178 4.139 4.320 -0.004 0.000 0.217 55 A C 2.472 180.054 177.584 -0.003 0.000 1.175 55 A CA 2.146 54.184 52.037 0.002 0.000 0.627 55 A CB -0.583 18.417 19.000 -0.001 0.000 0.815 55 A HN 0.493 nan 8.150 nan 0.000 0.443 56 S N -0.622 115.079 115.700 0.002 0.000 2.387 56 S HA -0.095 4.372 4.470 -0.004 0.000 0.226 56 S C 2.016 176.619 174.600 0.005 0.000 1.026 56 S CA 1.574 59.774 58.200 0.000 0.000 0.972 56 S CB -0.404 62.802 63.200 0.009 0.000 0.814 56 S HN 0.687 nan 8.310 nan 0.000 0.477 57 T N 2.448 117.010 114.554 0.013 0.000 2.746 57 T HA -0.105 4.243 4.350 -0.004 0.000 0.267 57 T C 1.675 176.375 174.700 0.000 0.000 1.039 57 T CA 1.269 63.376 62.100 0.012 0.000 1.142 57 T CB -0.287 68.591 68.868 0.016 0.000 0.866 57 T HN 0.530 nan 8.240 nan 0.000 0.444 58 E N 0.806 121.004 120.200 -0.003 0.000 2.077 58 E HA -0.080 4.267 4.350 -0.004 0.000 0.193 58 E C 2.352 178.944 176.600 -0.014 0.000 0.989 58 E CA 0.826 57.221 56.400 -0.008 0.000 0.800 58 E CB -0.047 29.649 29.700 -0.007 0.000 0.746 58 E HN 0.370 nan 8.360 nan 0.000 0.452 59 K N 0.480 120.870 120.400 -0.018 0.000 2.148 59 K HA -0.072 4.245 4.320 -0.004 0.000 0.204 59 K C 2.156 178.737 176.600 -0.033 0.000 1.050 59 K CA 0.694 56.964 56.287 -0.029 0.000 0.942 59 K CB 0.006 32.483 32.500 -0.039 0.000 0.724 59 K HN 0.115 nan 8.250 nan 0.000 0.446 60 L N 0.603 121.812 121.223 -0.025 0.000 2.072 60 L HA -0.146 4.192 4.340 -0.004 0.000 0.205 60 L C 2.120 178.978 176.870 -0.020 0.000 1.079 60 L CA 1.191 56.016 54.840 -0.024 0.000 0.752 60 L CB -0.252 41.804 42.059 -0.005 0.000 0.906 60 L HN 0.151 nan 8.230 nan 0.000 0.436 61 E N 0.231 120.422 120.200 -0.015 0.000 2.085 61 E HA -0.236 4.112 4.350 -0.004 0.000 0.194 61 E C 2.178 178.767 176.600 -0.017 0.000 0.994 61 E CA 1.268 57.659 56.400 -0.016 0.000 0.801 61 E CB -0.169 29.522 29.700 -0.016 0.000 0.743 61 E HN 0.491 nan 8.360 nan 0.000 0.453 62 A N 0.276 123.085 122.820 -0.018 0.000 2.168 62 A HA -0.032 4.286 4.320 -0.004 0.000 0.215 62 A C 1.821 179.394 177.584 -0.019 0.000 1.152 62 A CA 0.604 52.631 52.037 -0.017 0.000 0.716 62 A CB -0.133 18.857 19.000 -0.016 0.000 0.794 62 A HN 0.147 nan 8.150 nan 0.000 0.465 63 L N -1.121 120.087 121.223 -0.025 0.000 2.592 63 L HA 0.212 4.549 4.340 -0.004 0.000 0.227 63 L C 1.540 178.397 176.870 -0.020 0.000 1.127 63 L CA 0.471 55.294 54.840 -0.028 0.000 0.884 63 L CB -0.019 42.012 42.059 -0.047 0.000 1.065 63 L HN 0.510 nan 8.230 nan 0.000 0.457 64 G N 1.268 110.058 108.800 -0.016 0.000 2.249 64 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.273 64 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.273 64 G C 0.176 175.073 174.900 -0.006 0.000 1.036 64 G CA 0.017 45.110 45.100 -0.011 0.000 0.824 64 G HN 0.334 nan 8.290 nan 0.000 0.504 65 I N 0.207 120.774 120.570 -0.006 0.000 2.342 65 I HA 0.236 4.403 4.170 -0.004 0.000 0.291 65 I C 0.949 177.078 176.117 0.021 0.000 1.010 65 I CA -0.637 60.670 61.300 0.012 0.000 1.308 65 I CB 1.301 39.304 38.000 0.004 0.000 1.400 65 I HN 0.030 nan 8.210 nan 0.000 0.488 66 K N 6.466 126.893 120.400 0.045 0.000 2.401 66 K HA 0.247 4.564 4.320 -0.004 0.000 0.278 66 K C -0.615 175.994 176.600 0.015 0.000 1.018 66 K CA -0.409 55.873 56.287 -0.009 0.000 0.981 66 K CB 0.651 33.139 32.500 -0.019 0.000 0.933 66 K HN 0.415 nan 8.250 nan 0.000 0.477 67 I N 5.576 126.085 120.570 -0.102 0.000 2.331 67 I HA 0.226 4.394 4.170 -0.004 0.000 0.292 67 I C -0.176 175.825 176.117 -0.192 0.000 0.998 67 I CA -0.291 60.983 61.300 -0.043 0.000 1.267 67 I CB 0.225 38.202 38.000 -0.038 0.000 1.386 67 I HN 0.466 nan 8.210 nan 0.000 0.476 68 F N 3.559 123.517 119.950 0.014 0.000 2.458 68 F HA 0.377 4.902 4.527 -0.004 0.000 0.330 68 F C 0.686 176.494 175.800 0.015 0.000 1.082 68 F CA -0.543 57.465 58.000 0.013 0.000 0.995 68 F CB 1.488 40.496 39.000 0.014 0.000 1.170 68 F HN 0.376 nan 8.300 nan 0.000 0.478 69 D N 0.072 120.579 120.400 0.179 0.000 2.387 69 D HA 0.251 4.889 4.640 -0.004 0.000 0.255 69 D C 0.558 176.929 176.300 0.118 0.000 1.081 69 D CA -0.562 53.504 54.000 0.110 0.000 0.994 69 D CB 1.768 42.604 40.800 0.060 0.000 1.127 69 D HN 0.573 nan 8.370 nan 0.000 0.513 70 C N 0.383 119.726 119.300 0.071 0.000 2.435 70 C HA -0.054 4.404 4.460 -0.004 0.000 0.279 70 C C 2.154 177.170 174.990 0.042 0.000 1.321 70 C CA 0.431 59.477 59.018 0.047 0.000 1.752 70 C CB -1.238 26.514 27.740 0.020 0.000 1.959 70 C HN 0.657 nan 8.230 nan 0.000 0.500 71 N N 0.502 119.228 118.700 0.043 0.000 2.381 71 N HA -0.124 4.614 4.740 -0.004 0.000 0.182 71 N C 1.528 177.070 175.510 0.053 0.000 1.025 71 N CA 0.881 53.953 53.050 0.037 0.000 0.888 71 N CB -0.096 38.408 38.487 0.028 0.000 0.965 71 N HN 0.640 nan 8.380 nan 0.000 0.438 72 E N 0.255 120.509 120.200 0.090 0.000 2.285 72 E HA -0.036 4.311 4.350 -0.004 0.000 0.194 72 E C 0.403 177.065 176.600 0.104 0.000 0.997 72 E CA 0.322 56.802 56.400 0.134 0.000 0.845 72 E CB 0.340 30.183 29.700 0.238 0.000 0.782 72 E HN 0.224 nan 8.360 nan 0.000 0.491 73 V N -2.775 117.174 119.914 0.058 0.000 2.975 73 V HA 0.638 4.755 4.120 -0.004 0.000 0.318 73 V C 0.589 176.681 176.094 -0.004 0.000 1.077 73 V CA -0.270 62.026 62.300 -0.007 0.000 1.000 73 V CB 1.675 33.467 31.823 -0.053 0.000 1.066 73 V HN -0.054 nan 8.190 nan 0.000 0.452 74 A N 1.714 124.523 122.820 -0.018 0.000 2.140 74 A HA 0.615 4.933 4.320 -0.004 0.000 0.209 74 A C 1.068 178.642 177.584 -0.017 0.000 1.181 74 A CA 0.748 52.777 52.037 -0.013 0.000 0.824 74 A CB -0.275 18.718 19.000 -0.011 0.000 0.879 74 A HN 1.653 nan 8.150 nan 0.000 0.480 75 S N -1.853 113.832 115.700 -0.025 0.000 2.643 75 S HA 0.759 5.226 4.470 -0.004 0.000 0.270 75 S C -1.268 173.316 174.600 -0.026 0.000 1.166 75 S CA -0.742 57.446 58.200 -0.020 0.000 0.815 75 S CB 0.850 64.041 63.200 -0.014 0.000 1.139 75 S HN 0.215 nan 8.310 nan 0.000 0.472 76 L N 1.101 122.316 121.223 -0.012 0.000 2.381 76 L HA 0.516 4.854 4.340 -0.004 0.000 0.268 76 L C 0.006 176.883 176.870 0.012 0.000 0.997 76 L CA -0.870 53.968 54.840 -0.004 0.000 0.818 76 L CB 1.989 44.058 42.059 0.016 0.000 1.310 76 L HN 0.708 nan 8.230 nan 0.000 0.416 77 D N 1.454 121.863 120.400 0.015 0.000 2.091 77 D HA 0.062 4.699 4.640 -0.004 0.000 0.199 77 D C 0.278 176.604 176.300 0.044 0.000 0.980 77 D CA 1.483 55.501 54.000 0.030 0.000 0.831 77 D CB 0.350 41.170 40.800 0.032 0.000 0.987 77 D HN 0.455 nan 8.370 nan 0.000 0.460 78 I N -3.710 116.886 120.570 0.043 0.000 2.934 78 I HA 0.547 4.714 4.170 -0.004 0.000 0.306 78 I C -1.698 174.438 176.117 0.032 0.000 1.110 78 I CA -1.237 60.078 61.300 0.024 0.000 1.019 78 I CB 2.731 40.732 38.000 0.002 0.000 1.227 78 I HN -0.198 nan 8.210 nan 0.000 0.434 79 Y N 4.717 124.890 120.300 -0.213 0.000 2.329 79 Y HA 0.681 5.227 4.550 -0.006 0.000 0.328 79 Y C -1.751 173.794 175.900 -0.593 0.000 0.992 79 Y CA -0.745 57.150 58.100 -0.343 0.000 1.151 79 Y CB 1.699 39.967 38.460 -0.320 0.000 1.150 79 Y HN 0.472 nan 8.280 nan 0.000 0.450 80 V N 6.438 125.751 119.914 -1.002 0.000 2.398 80 V HA 0.509 4.626 4.120 -0.004 0.000 0.286 80 V C -0.760 174.635 176.094 -1.166 0.000 1.026 80 V CA -0.271 61.403 62.300 -1.043 0.000 0.868 80 V CB 1.298 32.310 31.823 -1.353 0.000 0.982 80 V HN 0.804 nan 8.190 nan 0.000 0.443 81 D N 2.415 122.248 120.400 -0.944 0.000 2.623 81 D HA 0.542 5.180 4.640 -0.004 0.000 0.241 81 D C 0.138 176.263 176.300 -0.291 0.000 1.241 81 D CA 0.002 53.595 54.000 -0.679 0.000 0.788 81 D CB 2.403 42.698 40.800 -0.842 0.000 1.413 81 D HN 0.649 nan 8.370 nan 0.000 0.429 82 G N -0.252 108.440 108.800 -0.180 0.000 2.621 82 G HA2 0.655 4.613 3.960 -0.004 0.000 0.271 82 G HA3 0.655 4.613 3.960 -0.004 0.000 0.271 82 G C -0.779 174.079 174.900 -0.069 0.000 1.236 82 G CA 0.193 45.234 45.100 -0.098 0.000 0.958 82 G HN 0.586 nan 8.290 nan 0.000 0.512 83 A N -1.286 121.467 122.820 -0.111 0.000 2.556 83 A HA 0.631 4.948 4.320 -0.004 0.000 0.294 83 A C 0.371 177.796 177.584 -0.265 0.000 1.091 83 A CA -0.461 51.463 52.037 -0.188 0.000 0.704 83 A CB 1.354 20.244 19.000 -0.183 0.000 1.300 83 A HN 0.442 nan 8.150 nan 0.000 0.406 84 D N 0.237 120.391 120.400 -0.409 0.000 2.162 84 D HA 0.069 4.707 4.640 -0.004 0.000 0.205 84 D C 0.115 176.055 176.300 -0.600 0.000 0.964 84 D CA 1.385 54.954 54.000 -0.719 0.000 0.847 84 D CB 0.473 40.470 40.800 -1.339 0.000 0.988 84 D HN 0.676 nan 8.370 nan 0.000 0.480 85 E N -0.480 119.483 120.200 -0.396 0.000 2.408 85 E HA 0.616 4.963 4.350 -0.004 0.000 0.275 85 E C -1.067 175.434 176.600 -0.164 0.000 0.935 85 E CA -0.603 55.666 56.400 -0.219 0.000 0.775 85 E CB 3.276 32.891 29.700 -0.142 0.000 1.277 85 E HN -0.111 nan 8.360 nan 0.000 0.455 86 I N 2.427 122.928 120.570 -0.114 0.000 2.680 86 I HA 0.266 4.433 4.170 -0.004 0.000 0.291 86 I C -1.517 174.559 176.117 -0.069 0.000 1.244 86 I CA -0.625 60.615 61.300 -0.101 0.000 1.042 86 I CB 1.487 39.422 38.000 -0.108 0.000 1.277 86 I HN 0.623 nan 8.210 nan 0.000 0.423 87 N N 5.965 124.627 118.700 -0.063 0.000 2.491 87 N HA 0.453 5.191 4.740 -0.004 0.000 0.279 87 N C 0.571 176.054 175.510 -0.045 0.000 1.236 87 N CA -0.058 52.964 53.050 -0.046 0.000 0.982 87 N CB 1.011 39.474 38.487 -0.040 0.000 1.194 87 N HN 0.560 nan 8.380 nan 0.000 0.582 88 A N -0.937 121.862 122.820 -0.035 0.000 2.066 88 A HA -0.064 4.254 4.320 -0.004 0.000 0.218 88 A C 0.778 178.341 177.584 -0.035 0.000 1.157 88 A CA 1.071 53.090 52.037 -0.031 0.000 0.670 88 A CB -0.538 18.449 19.000 -0.022 0.000 0.804 88 A HN 0.678 nan 8.150 nan 0.000 0.453 89 D N -0.709 119.666 120.400 -0.042 0.000 2.328 89 D HA 0.113 4.750 4.640 -0.004 0.000 0.226 89 D C 0.532 176.795 176.300 -0.061 0.000 1.066 89 D CA 0.120 54.092 54.000 -0.048 0.000 0.861 89 D CB -0.097 40.672 40.800 -0.050 0.000 0.912 89 D HN 0.445 nan 8.370 nan 0.000 0.521 90 R N -0.127 120.332 120.500 -0.068 0.000 3.989 90 R HA -0.176 4.162 4.340 -0.004 0.000 0.377 90 R C -0.318 175.908 176.300 -0.123 0.000 1.158 90 R CA 0.687 56.731 56.100 -0.093 0.000 1.035 90 R CB -1.897 28.351 30.300 -0.086 0.000 1.557 90 R HN 0.353 nan 8.270 nan 0.000 0.551 91 E N 0.717 120.858 120.200 -0.098 0.000 2.354 91 E HA 0.350 4.698 4.350 -0.004 0.000 0.269 91 E C 0.079 176.624 176.600 -0.091 0.000 1.036 91 E CA 0.255 56.603 56.400 -0.088 0.000 0.876 91 E CB 0.715 30.375 29.700 -0.067 0.000 1.009 91 E HN 0.087 nan 8.360 nan 0.000 0.416 92 M N 2.155 121.709 119.600 -0.078 0.000 2.518 92 M HA 0.423 4.901 4.480 -0.004 0.000 0.300 92 M C -0.733 175.524 176.300 -0.072 0.000 1.175 92 M CA -0.590 54.633 55.300 -0.130 0.000 0.890 92 M CB 2.081 34.520 32.600 -0.269 0.000 1.710 92 M HN 0.318 nan 8.290 nan 0.000 0.453 93 I N 2.416 122.917 120.570 -0.115 0.000 2.331 93 I HA 0.389 4.557 4.170 -0.004 0.000 0.292 93 I C -0.277 175.711 176.117 -0.215 0.000 0.998 93 I CA -0.256 60.995 61.300 -0.082 0.000 1.267 93 I CB 0.884 38.867 38.000 -0.029 0.000 1.386 93 I HN 0.625 nan 8.210 nan 0.000 0.476 94 K N 2.953 123.243 120.400 -0.183 0.000 2.466 94 K HA 0.650 4.968 4.320 -0.004 0.000 0.260 94 K C 0.422 176.999 176.600 -0.038 0.000 1.011 94 K CA -0.459 55.666 56.287 -0.269 0.000 0.871 94 K CB 2.021 34.090 32.500 -0.719 0.000 1.404 94 K HN 0.719 nan 8.250 nan 0.000 0.450 95 G N -0.174 108.621 108.800 -0.008 0.000 2.176 95 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.253 95 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.253 95 G C 0.883 175.855 174.900 0.120 0.000 0.979 95 G CA 0.509 45.661 45.100 0.086 0.000 0.641 95 G HN 0.794 nan 8.290 nan 0.000 0.530 96 G N 0.439 109.340 108.800 0.169 0.000 2.469 96 G HA2 0.264 4.222 3.960 -0.004 0.000 0.219 96 G HA3 0.264 4.222 3.960 -0.004 0.000 0.219 96 G C 1.303 176.320 174.900 0.195 0.000 1.150 96 G CA 1.652 46.936 45.100 0.306 0.000 0.763 96 G HN 1.732 nan 8.290 nan 0.000 0.561 97 G N -0.967 107.919 108.800 0.143 0.000 4.683 97 G HA2 0.671 4.628 3.960 -0.004 0.000 0.273 97 G HA3 0.671 4.628 3.960 -0.004 0.000 0.273 97 G C -0.205 174.736 174.900 0.069 0.000 1.065 97 G CA 0.875 46.035 45.100 0.099 0.000 0.837 97 G HN 0.712 nan 8.290 nan 0.000 0.526 98 A N -0.319 122.543 122.820 0.069 0.000 2.524 98 A HA 0.876 5.194 4.320 -0.004 0.000 0.286 98 A C 0.012 177.640 177.584 0.074 0.000 1.203 98 A CA -0.200 51.873 52.037 0.061 0.000 0.736 98 A CB 0.745 19.774 19.000 0.049 0.000 1.322 98 A HN 1.186 nan 8.150 nan 0.000 0.424 99 A N 0.551 123.416 122.820 0.075 0.000 2.785 99 A HA 0.399 4.717 4.320 -0.004 0.000 0.294 99 A C 1.103 178.750 177.584 0.105 0.000 1.597 99 A CA 0.012 52.097 52.037 0.080 0.000 1.283 99 A CB -1.037 18.005 19.000 0.071 0.000 1.088 99 A HN 1.678 nan 8.150 nan 0.000 0.568 100 L N 3.352 124.642 121.223 0.113 0.000 1.991 100 L HA -0.197 4.140 4.340 -0.004 0.000 0.221 100 L C 2.292 179.257 176.870 0.159 0.000 1.079 100 L CA 3.072 58.004 54.840 0.154 0.000 0.778 100 L CB -1.067 41.075 42.059 0.138 0.000 0.893 100 L HN 0.573 nan 8.230 nan 0.000 0.437 101 T N -0.722 113.893 114.554 0.100 0.000 2.737 101 T HA -0.166 4.181 4.350 -0.004 0.000 0.265 101 T C 1.980 176.715 174.700 0.057 0.000 1.038 101 T CA 1.421 63.560 62.100 0.065 0.000 1.144 101 T CB -0.215 68.678 68.868 0.042 0.000 0.866 101 T HN 0.311 nan 8.240 nan 0.000 0.434 102 R N 0.930 121.467 120.500 0.063 0.000 2.112 102 R HA -0.167 4.171 4.340 -0.004 0.000 0.242 102 R C 2.433 178.767 176.300 0.057 0.000 1.137 102 R CA 1.996 58.129 56.100 0.054 0.000 0.944 102 R CB -0.144 30.194 30.300 0.064 0.000 0.857 102 R HN 0.522 nan 8.270 nan 0.000 0.435 103 E N -0.214 120.063 120.200 0.129 0.000 2.077 103 E HA -0.232 4.115 4.350 -0.004 0.000 0.193 103 E C 2.024 178.733 176.600 0.181 0.000 0.989 103 E CA 1.152 57.659 56.400 0.178 0.000 0.800 103 E CB -0.053 29.830 29.700 0.304 0.000 0.746 103 E HN 0.261 nan 8.360 nan 0.000 0.452 104 K N 0.666 121.214 120.400 0.247 0.000 2.147 104 K HA -0.137 4.181 4.320 -0.004 0.000 0.205 104 K C 2.015 178.540 176.600 -0.125 0.000 1.049 104 K CA 0.890 57.151 56.287 -0.043 0.000 0.936 104 K CB 0.016 32.363 32.500 -0.255 0.000 0.722 104 K HN 0.063 nan 8.250 nan 0.000 0.446 105 I N -0.086 120.435 120.570 -0.082 0.000 2.233 105 I HA -0.230 3.937 4.170 -0.004 0.000 0.243 105 I C 1.985 178.020 176.117 -0.136 0.000 1.093 105 I CA 0.669 61.913 61.300 -0.093 0.000 1.380 105 I CB -0.043 37.925 38.000 -0.053 0.000 1.067 105 I HN -0.073 nan 8.210 nan 0.000 0.413 106 V N 1.098 120.890 119.914 -0.203 0.000 2.407 106 V HA -0.280 3.838 4.120 -0.004 0.000 0.248 106 V C 2.717 178.534 176.094 -0.462 0.000 1.055 106 V CA 1.911 64.021 62.300 -0.316 0.000 1.049 106 V CB -1.154 30.459 31.823 -0.349 0.000 0.662 106 V HN 0.483 nan 8.190 nan 0.000 0.455 107 A N 0.195 122.688 122.820 -0.547 0.000 1.902 107 A HA -0.115 4.203 4.320 -0.004 0.000 0.217 107 A C 2.453 180.013 177.584 -0.039 0.000 1.181 107 A CA 2.089 53.983 52.037 -0.237 0.000 0.623 107 A CB -0.794 18.339 19.000 0.221 0.000 0.818 107 A HN 0.570 nan 8.150 nan 0.000 0.443 108 A N -0.174 122.593 122.820 -0.087 0.000 1.902 108 A HA -0.100 4.217 4.320 -0.004 0.000 0.217 108 A C 2.071 179.629 177.584 -0.044 0.000 1.181 108 A CA 1.633 53.632 52.037 -0.064 0.000 0.623 108 A CB -0.591 18.356 19.000 -0.090 0.000 0.818 108 A HN 0.492 nan 8.150 nan 0.000 0.443 109 I N -0.276 120.257 120.570 -0.062 0.000 2.676 109 I HA -0.051 4.117 4.170 -0.004 0.000 0.259 109 I C 1.457 177.563 176.117 -0.019 0.000 1.194 109 I CA 0.365 61.641 61.300 -0.040 0.000 1.473 109 I CB -0.170 37.804 38.000 -0.043 0.000 1.096 109 I HN 0.312 nan 8.210 nan 0.000 0.443 110 A N 0.458 123.270 122.820 -0.014 0.000 2.316 110 A HA 0.134 4.452 4.320 -0.004 0.000 0.284 110 A C 0.634 178.249 177.584 0.052 0.000 1.115 110 A CA -0.431 51.623 52.037 0.028 0.000 0.812 110 A CB 0.404 19.441 19.000 0.062 0.000 1.064 110 A HN 0.082 nan 8.150 nan 0.000 0.489 111 D N 0.318 120.748 120.400 0.050 0.000 2.085 111 D HA -0.003 4.635 4.640 -0.004 0.000 0.199 111 D C 0.549 176.894 176.300 0.074 0.000 0.981 111 D CA 1.435 55.466 54.000 0.051 0.000 0.834 111 D CB 0.187 41.011 40.800 0.040 0.000 0.992 111 D HN 0.573 nan 8.370 nan 0.000 0.457 112 K N -0.145 120.304 120.400 0.080 0.000 2.292 112 K HA 0.203 4.520 4.320 -0.004 0.000 0.257 112 K C -1.460 175.218 176.600 0.129 0.000 0.940 112 K CA -0.584 55.756 56.287 0.089 0.000 0.811 112 K CB 1.249 33.779 32.500 0.050 0.000 1.120 112 K HN -0.195 nan 8.250 nan 0.000 0.428 113 F N 6.382 126.336 119.950 0.007 0.000 2.404 113 F HA 0.393 4.922 4.527 0.002 0.000 0.354 113 F C -0.521 175.223 175.800 -0.093 0.000 1.122 113 F CA -1.111 56.908 58.000 0.032 0.000 1.080 113 F CB 0.611 39.668 39.000 0.095 0.000 1.131 113 F HN 0.305 nan 8.300 nan 0.000 0.471 114 I N 6.941 127.454 120.570 -0.096 0.000 2.307 114 I HA 0.128 4.296 4.170 -0.004 0.000 0.289 114 I C -0.310 175.741 176.117 -0.110 0.000 1.021 114 I CA -0.444 60.746 61.300 -0.184 0.000 1.224 114 I CB 0.783 38.521 38.000 -0.437 0.000 1.376 114 I HN 0.581 nan 8.210 nan 0.000 0.470 115 C N 9.091 128.455 119.300 0.106 0.000 2.265 115 C HA 0.566 5.023 4.460 -0.004 0.000 0.332 115 C C 0.420 175.391 174.990 -0.031 0.000 1.248 115 C CA -0.569 58.534 59.018 0.143 0.000 1.727 115 C CB -1.087 26.760 27.740 0.178 0.000 2.348 115 C HN 0.652 nan 8.230 nan 0.000 0.519 116 I N 6.844 127.361 120.570 -0.089 0.000 2.339 116 I HA 0.789 4.957 4.170 -0.004 0.000 0.290 116 I C -0.194 175.895 176.117 -0.046 0.000 0.994 116 I CA -0.350 60.906 61.300 -0.075 0.000 1.191 116 I CB 1.020 38.959 38.000 -0.102 0.000 1.343 116 I HN 0.486 nan 8.210 nan 0.000 0.458 117 V N 1.587 121.485 119.914 -0.026 0.000 3.078 117 V HA 0.655 4.773 4.120 -0.004 0.000 0.311 117 V C -0.661 175.429 176.094 -0.006 0.000 1.138 117 V CA -0.735 61.551 62.300 -0.024 0.000 1.007 117 V CB 1.788 33.588 31.823 -0.038 0.000 1.045 117 V HN 0.874 nan 8.190 nan 0.000 0.432 118 D N 1.651 122.049 120.400 -0.003 0.000 2.440 118 D HA 0.371 5.009 4.640 -0.004 0.000 0.269 118 D C 1.427 177.724 176.300 -0.004 0.000 1.249 118 D CA 0.256 54.258 54.000 0.003 0.000 1.055 118 D CB 0.245 41.050 40.800 0.010 0.000 1.104 118 D HN 0.840 nan 8.370 nan 0.000 0.561 119 G N -1.914 106.886 108.800 -0.000 0.000 2.586 119 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.215 119 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.215 119 G C 1.217 176.114 174.900 -0.004 0.000 1.128 119 G CA 1.279 46.378 45.100 -0.002 0.000 0.774 119 G HN 0.693 nan 8.290 nan 0.000 0.543 120 T N -2.837 111.714 114.554 -0.005 0.000 3.086 120 T HA 0.231 4.579 4.350 -0.004 0.000 0.250 120 T C 1.952 176.641 174.700 -0.018 0.000 1.074 120 T CA 0.205 62.303 62.100 -0.003 0.000 0.988 120 T CB 0.155 69.028 68.868 0.008 0.000 0.988 120 T HN 0.032 nan 8.240 nan 0.000 0.530 121 K N 1.803 122.181 120.400 -0.037 0.000 2.242 121 K HA 0.452 4.769 4.320 -0.004 0.000 0.200 121 K C 1.239 177.802 176.600 -0.062 0.000 1.050 121 K CA 0.465 56.710 56.287 -0.070 0.000 0.981 121 K CB -0.568 31.879 32.500 -0.090 0.000 0.795 121 K HN 0.495 nan 8.250 nan 0.000 0.477 122 A N 2.524 125.319 122.820 -0.042 0.000 2.524 122 A HA 0.319 4.636 4.320 -0.004 0.000 0.250 122 A C 0.437 178.006 177.584 -0.024 0.000 1.078 122 A CA -0.213 51.803 52.037 -0.036 0.000 0.761 122 A CB -0.201 18.783 19.000 -0.026 0.000 1.012 122 A HN 0.073 nan 8.150 nan 0.000 0.500 123 V N -0.004 119.894 119.914 -0.025 0.000 3.102 123 V HA 0.551 4.668 4.120 -0.004 0.000 0.312 123 V C 0.242 176.330 176.094 -0.011 0.000 1.135 123 V CA -0.647 61.646 62.300 -0.011 0.000 1.022 123 V CB 1.823 33.644 31.823 -0.004 0.000 1.056 123 V HN 0.682 nan 8.190 nan 0.000 0.436 124 D N 0.753 121.151 120.400 -0.003 0.000 2.110 124 D HA 0.110 4.748 4.640 -0.004 0.000 0.202 124 D C 0.492 176.789 176.300 -0.005 0.000 0.975 124 D CA 1.621 55.618 54.000 -0.004 0.000 0.839 124 D CB 0.283 41.083 40.800 0.000 0.000 0.996 124 D HN 0.440 nan 8.370 nan 0.000 0.464 125 V N 1.603 121.518 119.914 0.001 0.000 2.588 125 V HA 0.252 4.370 4.120 -0.004 0.000 0.304 125 V C 0.123 176.221 176.094 0.007 0.000 1.042 125 V CA -0.831 61.470 62.300 0.002 0.000 0.877 125 V CB 2.311 34.138 31.823 0.006 0.000 0.996 125 V HN 0.003 nan 8.190 nan 0.000 0.425 126 L N 3.834 125.058 121.223 0.002 0.000 2.483 126 L HA 0.455 4.793 4.340 -0.004 0.000 0.276 126 L C 1.358 178.244 176.870 0.026 0.000 1.213 126 L CA 1.346 56.193 54.840 0.011 0.000 0.843 126 L CB 0.377 42.438 42.059 0.003 0.000 1.107 126 L HN 1.030 nan 8.230 nan 0.000 0.487 127 G N 0.964 109.792 108.800 0.047 0.000 2.425 127 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.177 127 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.177 127 G C 0.730 175.665 174.900 0.058 0.000 0.999 127 G CA 0.156 45.285 45.100 0.048 0.000 0.723 127 G HN 0.576 nan 8.290 nan 0.000 0.491 128 T N 0.646 115.248 114.554 0.080 0.000 2.732 128 T HA 0.139 4.487 4.350 -0.004 0.000 0.261 128 T C 1.008 175.765 174.700 0.095 0.000 1.040 128 T CA 0.894 63.048 62.100 0.089 0.000 1.145 128 T CB -0.110 68.811 68.868 0.089 0.000 0.866 128 T HN 0.332 nan 8.240 nan 0.000 0.427 129 F N 4.891 124.824 119.950 -0.028 0.000 2.578 129 F HA 0.199 4.721 4.527 -0.008 0.000 0.376 129 F C -2.026 173.677 175.800 -0.161 0.000 1.085 129 F CA -2.735 55.224 58.000 -0.069 0.000 1.260 129 F CB 0.463 39.431 39.000 -0.054 0.000 1.095 129 F HN 0.000 nan 8.300 nan 0.000 0.573 130 P HA 0.023 nan 4.420 nan 0.000 0.271 130 P C -0.730 176.446 177.300 -0.207 0.000 1.220 130 P CA -0.298 62.417 63.100 -0.643 0.000 0.768 130 P CB 1.072 31.950 31.700 -1.370 0.000 0.848 131 L N 7.071 128.234 121.223 -0.100 0.000 2.500 131 L HA 0.255 4.592 4.340 -0.004 0.000 0.272 131 L C -2.194 174.674 176.870 -0.003 0.000 1.149 131 L CA -1.732 53.115 54.840 0.013 0.000 0.897 131 L CB -0.296 41.772 42.059 0.016 0.000 1.178 131 L HN 0.254 nan 8.230 nan 0.000 0.473 132 P HA 0.160 nan 4.420 nan 0.000 0.281 132 P C -1.292 176.046 177.300 0.064 0.000 1.252 132 P CA -0.162 62.971 63.100 0.057 0.000 0.778 132 P CB 1.329 33.087 31.700 0.097 0.000 0.895 133 V N 3.474 123.418 119.914 0.050 0.000 2.483 133 V HA 0.297 4.415 4.120 -0.004 0.000 0.297 133 V C 0.360 176.481 176.094 0.046 0.000 1.027 133 V CA -0.742 61.585 62.300 0.045 0.000 0.855 133 V CB 1.621 33.460 31.823 0.027 0.000 0.995 133 V HN 0.540 nan 8.190 nan 0.000 0.424 134 E N 3.663 123.891 120.200 0.046 0.000 2.259 134 E HA 0.600 4.947 4.350 -0.004 0.000 0.281 134 E C -1.416 175.200 176.600 0.027 0.000 1.027 134 E CA -0.296 56.130 56.400 0.042 0.000 0.838 134 E CB 1.537 31.265 29.700 0.046 0.000 1.066 134 E HN 0.513 nan 8.360 nan 0.000 0.401 135 V N 5.513 125.439 119.914 0.019 0.000 2.709 135 V HA 0.265 4.382 4.120 -0.004 0.000 0.308 135 V C -0.106 175.988 176.094 -0.000 0.000 1.062 135 V CA -1.027 61.277 62.300 0.007 0.000 0.901 135 V CB 1.806 33.620 31.823 -0.014 0.000 1.003 135 V HN 0.700 nan 8.190 nan 0.000 0.425 136 I N 5.319 125.892 120.570 0.005 0.000 2.598 136 I HA 0.109 4.276 4.170 -0.004 0.000 0.284 136 I C -1.137 174.971 176.117 -0.016 0.000 1.140 136 I CA -1.478 59.822 61.300 0.000 0.000 1.420 136 I CB 0.884 38.887 38.000 0.004 0.000 1.387 136 I HN 0.457 nan 8.210 nan 0.000 0.553 137 P HA -0.230 nan 4.420 nan 0.000 0.216 137 P C 1.896 179.169 177.300 -0.045 0.000 1.157 137 P CA 1.749 64.823 63.100 -0.044 0.000 0.880 137 P CB 0.010 31.699 31.700 -0.018 0.000 0.791 138 M N -2.593 116.994 119.600 -0.022 0.000 2.446 138 M HA 0.044 4.522 4.480 -0.004 0.000 0.263 138 M C 1.629 177.926 176.300 -0.006 0.000 1.066 138 M CA 2.158 57.448 55.300 -0.017 0.000 1.087 138 M CB -0.607 31.984 32.600 -0.015 0.000 1.406 138 M HN -0.199 nan 8.290 nan 0.000 0.459 139 A N 0.394 123.217 122.820 0.006 0.000 2.308 139 A HA 0.178 4.496 4.320 -0.004 0.000 0.217 139 A C 2.162 179.785 177.584 0.065 0.000 1.216 139 A CA -0.067 52.008 52.037 0.063 0.000 0.864 139 A CB -0.561 18.492 19.000 0.088 0.000 0.902 139 A HN 0.593 nan 8.150 nan 0.000 0.499 140 R N 0.314 120.800 120.500 -0.024 0.000 2.080 140 R HA -0.135 4.203 4.340 -0.004 0.000 0.236 140 R C 2.020 178.288 176.300 -0.054 0.000 1.137 140 R CA 2.122 58.166 56.100 -0.092 0.000 0.943 140 R CB -0.265 29.884 30.300 -0.252 0.000 0.846 140 R HN 0.464 nan 8.270 nan 0.000 0.431 141 S N -0.176 115.510 115.700 -0.022 0.000 2.382 141 S HA -0.193 4.274 4.470 -0.004 0.000 0.228 141 S C 1.510 176.124 174.600 0.024 0.000 1.027 141 S CA 1.402 59.602 58.200 0.001 0.000 0.991 141 S CB -0.484 62.727 63.200 0.018 0.000 0.823 141 S HN 0.501 nan 8.310 nan 0.000 0.469 142 Y N 2.262 122.544 120.300 -0.030 0.000 2.145 142 Y HA -0.172 4.377 4.550 -0.002 0.000 0.286 142 Y C 2.194 178.083 175.900 -0.017 0.000 1.145 142 Y CA 1.352 59.440 58.100 -0.020 0.000 1.148 142 Y CB -0.488 37.959 38.460 -0.020 0.000 0.981 142 Y HN 0.015 nan 8.280 nan 0.000 0.507 143 V N 0.812 120.617 119.914 -0.181 0.000 2.358 143 V HA -0.306 3.811 4.120 -0.004 0.000 0.246 143 V C 2.729 178.696 176.094 -0.212 0.000 1.047 143 V CA 1.669 63.818 62.300 -0.253 0.000 1.035 143 V CB -1.529 30.265 31.823 -0.047 0.000 0.658 143 V HN 0.616 nan 8.190 nan 0.000 0.452 144 A N 0.083 122.827 122.820 -0.127 0.000 1.892 144 A HA -0.274 4.044 4.320 -0.004 0.000 0.218 144 A C 2.378 179.898 177.584 -0.106 0.000 1.188 144 A CA 2.085 54.074 52.037 -0.082 0.000 0.631 144 A CB -0.533 18.443 19.000 -0.040 0.000 0.822 144 A HN 0.516 nan 8.150 nan 0.000 0.447 145 R N -0.932 119.480 120.500 -0.146 0.000 2.096 145 R HA -0.117 4.221 4.340 -0.004 0.000 0.235 145 R C 2.337 178.532 176.300 -0.176 0.000 1.127 145 R CA 1.375 57.395 56.100 -0.133 0.000 0.968 145 R CB -0.277 29.954 30.300 -0.114 0.000 0.861 145 R HN 0.580 nan 8.270 nan 0.000 0.440 146 Q N 0.577 120.191 119.800 -0.311 0.000 2.167 146 Q HA -0.073 4.264 4.340 -0.004 0.000 0.202 146 Q C 2.223 178.141 176.000 -0.137 0.000 0.970 146 Q CA 1.089 56.738 55.803 -0.256 0.000 0.855 146 Q CB -0.088 28.417 28.738 -0.388 0.000 0.911 146 Q HN 0.391 nan 8.270 nan 0.000 0.438 147 L N -0.200 120.953 121.223 -0.118 0.000 2.217 147 L HA -0.095 4.243 4.340 -0.004 0.000 0.211 147 L C 2.322 179.170 176.870 -0.037 0.000 1.107 147 L CA 0.318 55.122 54.840 -0.060 0.000 0.783 147 L CB -0.289 41.745 42.059 -0.041 0.000 0.919 147 L HN -0.016 nan 8.230 nan 0.000 0.442 148 V N -0.112 119.777 119.914 -0.042 0.000 2.358 148 V HA -0.255 3.863 4.120 -0.004 0.000 0.246 148 V C 2.443 178.523 176.094 -0.022 0.000 1.047 148 V CA 1.608 63.895 62.300 -0.023 0.000 1.035 148 V CB -0.436 31.373 31.823 -0.023 0.000 0.658 148 V HN 0.411 nan 8.190 nan 0.000 0.452 149 K N -0.124 120.255 120.400 -0.036 0.000 2.209 149 K HA -0.046 4.271 4.320 -0.004 0.000 0.204 149 K C 1.761 178.350 176.600 -0.019 0.000 1.048 149 K CA 1.082 57.353 56.287 -0.028 0.000 0.940 149 K CB -0.207 32.271 32.500 -0.036 0.000 0.729 149 K HN 0.397 nan 8.250 nan 0.000 0.451 150 L N -0.003 121.207 121.223 -0.022 0.000 2.627 150 L HA 0.052 4.390 4.340 -0.004 0.000 0.233 150 L C 1.036 177.904 176.870 -0.003 0.000 1.144 150 L CA 0.347 55.180 54.840 -0.011 0.000 0.892 150 L CB -0.079 41.972 42.059 -0.013 0.000 1.039 150 L HN 0.411 nan 8.230 nan 0.000 0.442 151 G N -0.459 108.340 108.800 -0.001 0.000 2.159 151 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.227 151 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.227 151 G C 0.408 175.317 174.900 0.015 0.000 0.986 151 G CA -0.261 44.843 45.100 0.007 0.000 0.651 151 G HN 0.514 nan 8.290 nan 0.000 0.523 152 G N -0.710 108.099 108.800 0.014 0.000 2.461 152 G HA2 0.546 4.503 3.960 -0.004 0.000 0.329 152 G HA3 0.546 4.503 3.960 -0.004 0.000 0.329 152 G C -1.074 173.849 174.900 0.039 0.000 1.170 152 G CA 0.230 45.348 45.100 0.030 0.000 0.935 152 G HN 0.333 nan 8.290 nan 0.000 0.492 153 D N 0.664 121.107 120.400 0.073 0.000 2.446 153 D HA 0.402 5.040 4.640 -0.004 0.000 0.251 153 D C -2.332 174.044 176.300 0.127 0.000 1.137 153 D CA -1.913 52.135 54.000 0.080 0.000 0.890 153 D CB 1.656 42.498 40.800 0.071 0.000 1.071 153 D HN 0.059 nan 8.370 nan 0.000 0.528 154 P HA 0.263 nan 4.420 nan 0.000 0.280 154 P C -0.579 176.802 177.300 0.134 0.000 1.244 154 P CA -0.531 62.630 63.100 0.102 0.000 0.784 154 P CB 1.094 32.823 31.700 0.048 0.000 0.913 155 C N 3.987 123.399 119.300 0.187 0.000 2.346 155 C HA 0.296 4.754 4.460 -0.004 0.000 0.326 155 C C -0.273 174.846 174.990 0.215 0.000 1.224 155 C CA -0.555 58.575 59.018 0.187 0.000 1.408 155 C CB -0.344 27.524 27.740 0.213 0.000 2.089 155 C HN 0.551 nan 8.230 nan 0.000 0.456 156 Y N 3.827 124.156 120.300 0.048 0.000 2.496 156 Y HA 0.227 4.774 4.550 -0.005 0.000 0.334 156 Y C 0.872 176.794 175.900 0.037 0.000 1.080 156 Y CA -0.158 57.965 58.100 0.037 0.000 1.355 156 Y CB 0.230 38.706 38.460 0.027 0.000 1.193 156 Y HN 0.671 nan 8.280 nan 0.000 0.523 157 R N 6.405 127.031 120.500 0.210 0.000 2.893 157 R HA 0.094 4.432 4.340 -0.004 0.000 0.243 157 R C -0.329 175.822 176.300 -0.249 0.000 1.481 157 R CA -0.052 56.043 56.100 -0.008 0.000 1.250 157 R CB -0.234 30.116 30.300 0.083 0.000 1.213 157 R HN 0.779 nan 8.270 nan 0.000 0.609 158 E N 0.338 120.218 120.200 -0.533 0.000 2.390 158 E HA 0.123 4.471 4.350 -0.004 0.000 0.261 158 E C 0.844 177.300 176.600 -0.240 0.000 1.076 158 E CA 0.575 56.597 56.400 -0.630 0.000 0.905 158 E CB 0.916 30.262 29.700 -0.590 0.000 0.984 158 E HN 0.779 nan 8.360 nan 0.000 0.427 159 G N 0.558 109.268 108.800 -0.151 0.000 2.213 159 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.236 159 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.236 159 G C 0.120 175.013 174.900 -0.012 0.000 0.991 159 G CA 0.213 45.278 45.100 -0.059 0.000 0.629 159 G HN 0.656 nan 8.290 nan 0.000 0.517 160 V N -0.944 118.974 119.914 0.006 0.000 3.007 160 V HA 0.926 5.044 4.120 -0.004 0.000 0.311 160 V C 0.020 176.161 176.094 0.078 0.000 1.120 160 V CA -0.875 61.447 62.300 0.038 0.000 0.980 160 V CB 2.062 33.904 31.823 0.031 0.000 1.033 160 V HN 1.162 nan 8.190 nan 0.000 0.429 161 I N -0.485 120.126 120.570 0.069 0.000 3.042 161 I HA 0.875 5.043 4.170 -0.004 0.000 0.310 161 I C 0.315 176.468 176.117 0.060 0.000 1.117 161 I CA -0.589 60.757 61.300 0.076 0.000 1.003 161 I CB 2.262 40.302 38.000 0.066 0.000 1.228 161 I HN 0.883 nan 8.210 nan 0.000 0.443 162 T N -1.643 112.946 114.554 0.058 0.000 2.788 162 T HA 0.188 4.535 4.350 -0.004 0.000 0.287 162 T C 0.610 175.334 174.700 0.041 0.000 1.007 162 T CA -0.007 62.123 62.100 0.050 0.000 1.005 162 T CB 0.872 69.770 68.868 0.050 0.000 1.012 162 T HN 0.676 nan 8.240 nan 0.000 0.530 163 D N 0.884 121.306 120.400 0.037 0.000 2.157 163 D HA -0.165 4.473 4.640 -0.004 0.000 0.191 163 D C 1.965 178.281 176.300 0.027 0.000 1.004 163 D CA 1.486 55.504 54.000 0.030 0.000 0.854 163 D CB -0.366 40.452 40.800 0.030 0.000 0.936 163 D HN 0.600 nan 8.370 nan 0.000 0.446 164 N N -0.133 118.584 118.700 0.028 0.000 2.348 164 N HA -0.099 4.638 4.740 -0.004 0.000 0.185 164 N C 1.514 177.038 175.510 0.024 0.000 1.019 164 N CA 1.408 54.472 53.050 0.023 0.000 0.880 164 N CB 0.099 38.600 38.487 0.023 0.000 0.965 164 N HN 0.367 nan 8.380 nan 0.000 0.437 165 G N 0.395 109.212 108.800 0.029 0.000 2.141 165 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.231 165 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.231 165 G C -0.053 174.866 174.900 0.032 0.000 0.984 165 G CA -0.277 44.841 45.100 0.031 0.000 0.660 165 G HN 0.277 nan 8.290 nan 0.000 0.525 166 N N -0.186 118.534 118.700 0.033 0.000 2.408 166 N HA 0.597 5.335 4.740 -0.004 0.000 0.260 166 N C 0.817 176.356 175.510 0.048 0.000 1.242 166 N CA 0.362 53.431 53.050 0.031 0.000 0.959 166 N CB 1.741 40.245 38.487 0.028 0.000 1.201 166 N HN 0.793 nan 8.380 nan 0.000 0.511 167 V N -1.752 118.184 119.914 0.038 0.000 3.096 167 V HA 0.651 4.769 4.120 -0.004 0.000 0.319 167 V C 0.094 176.236 176.094 0.080 0.000 1.082 167 V CA -0.796 61.552 62.300 0.079 0.000 1.022 167 V CB 0.895 32.724 31.823 0.010 0.000 1.103 167 V HN 0.432 nan 8.190 nan 0.000 0.455 168 I N 1.712 122.368 120.570 0.144 0.000 2.406 168 I HA 0.448 4.615 4.170 -0.004 0.000 0.290 168 I C -0.563 175.645 176.117 0.152 0.000 0.999 168 I CA -0.333 61.039 61.300 0.120 0.000 1.124 168 I CB 1.735 39.800 38.000 0.109 0.000 1.289 168 I HN 0.456 nan 8.210 nan 0.000 0.441 169 L N 5.710 126.989 121.223 0.092 0.000 2.265 169 L HA 0.403 4.740 4.340 -0.004 0.000 0.289 169 L C -0.705 176.201 176.870 0.061 0.000 1.033 169 L CA -0.592 54.303 54.840 0.093 0.000 0.814 169 L CB 0.803 42.891 42.059 0.047 0.000 1.203 169 L HN 0.494 nan 8.230 nan 0.000 0.423 170 D N 3.591 124.030 120.400 0.065 0.000 2.280 170 D HA 0.232 4.869 4.640 -0.004 0.000 0.243 170 D C -0.441 175.820 176.300 -0.066 0.000 1.129 170 D CA -0.118 53.853 54.000 -0.047 0.000 0.848 170 D CB 2.700 43.448 40.800 -0.087 0.000 1.107 170 D HN 0.079 nan 8.370 nan 0.000 0.471 171 V N 4.290 124.123 119.914 -0.134 0.000 2.311 171 V HA 0.186 4.303 4.120 -0.004 0.000 0.275 171 V C -0.337 175.690 176.094 -0.112 0.000 1.022 171 V CA -0.690 61.583 62.300 -0.044 0.000 0.830 171 V CB -0.120 31.700 31.823 -0.005 0.000 1.012 171 V HN 0.361 nan 8.190 nan 0.000 0.452 172 Y N 1.888 122.181 120.300 -0.012 0.000 2.392 172 Y HA 0.623 5.170 4.550 -0.005 0.000 0.323 172 Y C 1.546 177.442 175.900 -0.005 0.000 1.291 172 Y CA 0.676 58.765 58.100 -0.017 0.000 1.345 172 Y CB 1.270 39.712 38.460 -0.030 0.000 1.320 172 Y HN 0.751 nan 8.280 nan 0.000 0.518 173 G N 0.333 109.236 108.800 0.171 0.000 2.179 173 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.260 173 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.260 173 G C -0.070 174.867 174.900 0.061 0.000 0.977 173 G CA -0.066 45.095 45.100 0.102 0.000 0.641 173 G HN 0.427 nan 8.290 nan 0.000 0.533 174 M N -0.089 119.540 119.600 0.049 0.000 2.249 174 M HA 0.449 4.926 4.480 -0.004 0.000 0.351 174 M C 0.202 176.519 176.300 0.028 0.000 1.180 174 M CA 0.024 55.343 55.300 0.031 0.000 1.127 174 M CB 1.129 33.743 32.600 0.023 0.000 1.546 174 M HN 0.017 nan 8.290 nan 0.000 0.461 175 K N 3.507 123.920 120.400 0.022 0.000 2.296 175 K HA 0.411 4.728 4.320 -0.004 0.000 0.257 175 K C -0.755 175.852 176.600 0.012 0.000 1.088 175 K CA 0.085 56.383 56.287 0.017 0.000 0.980 175 K CB 0.142 32.651 32.500 0.015 0.000 1.430 175 K HN 0.559 nan 8.250 nan 0.000 0.441 176 I N 3.271 123.848 120.570 0.012 0.000 2.204 176 I HA -0.028 4.139 4.170 -0.004 0.000 0.291 176 I C 1.157 177.273 176.117 -0.001 0.000 1.153 176 I CA -0.070 61.234 61.300 0.007 0.000 1.546 176 I CB -0.213 37.793 38.000 0.010 0.000 1.490 176 I HN 0.610 nan 8.210 nan 0.000 0.697 177 T N -1.044 113.508 114.554 -0.002 0.000 3.100 177 T HA 0.042 4.390 4.350 -0.004 0.000 0.253 177 T C 0.927 175.618 174.700 -0.014 0.000 1.118 177 T CA 0.115 62.210 62.100 -0.007 0.000 1.058 177 T CB -0.055 68.811 68.868 -0.004 0.000 0.953 177 T HN 0.334 nan 8.240 nan 0.000 0.515 178 N N 1.752 120.444 118.700 -0.013 0.000 2.841 178 N HA 0.355 5.093 4.740 -0.004 0.000 0.257 178 N C -2.507 172.987 175.510 -0.026 0.000 1.396 178 N CA -2.168 50.869 53.050 -0.022 0.000 0.823 178 N CB 1.741 40.220 38.487 -0.014 0.000 1.162 178 N HN 0.011 nan 8.380 nan 0.000 0.503 179 P HA -0.095 nan 4.420 nan 0.000 0.216 179 P C 1.069 178.335 177.300 -0.057 0.000 1.150 179 P CA 1.279 64.357 63.100 -0.036 0.000 0.837 179 P CB 0.587 32.261 31.700 -0.042 0.000 0.786 180 K N -0.400 119.920 120.400 -0.133 0.000 2.057 180 K HA -0.207 4.110 4.320 -0.004 0.000 0.207 180 K C 2.366 178.976 176.600 0.016 0.000 1.049 180 K CA 1.372 57.509 56.287 -0.251 0.000 0.931 180 K CB -0.344 31.888 32.500 -0.447 0.000 0.714 180 K HN 0.173 nan 8.250 nan 0.000 0.440 181 Q N 0.640 120.445 119.800 0.009 0.000 2.084 181 Q HA -0.170 4.168 4.340 -0.004 0.000 0.202 181 Q C 2.103 178.130 176.000 0.046 0.000 0.978 181 Q CA 1.156 56.984 55.803 0.042 0.000 0.844 181 Q CB 0.031 28.779 28.738 0.017 0.000 0.898 181 Q HN 0.181 nan 8.270 nan 0.000 0.426 182 L N 0.971 122.211 121.223 0.029 0.000 2.156 182 L HA -0.100 4.237 4.340 -0.004 0.000 0.208 182 L C 2.112 179.005 176.870 0.039 0.000 1.095 182 L CA 1.894 56.749 54.840 0.027 0.000 0.770 182 L CB -0.433 41.636 42.059 0.017 0.000 0.914 182 L HN 0.284 nan 8.230 nan 0.000 0.439 183 E N -0.888 119.349 120.200 0.061 0.000 2.150 183 E HA -0.233 4.115 4.350 -0.004 0.000 0.193 183 E C 1.440 178.077 176.600 0.062 0.000 0.985 183 E CA 1.284 57.728 56.400 0.073 0.000 0.814 183 E CB 0.030 29.805 29.700 0.125 0.000 0.752 183 E HN 0.521 nan 8.360 nan 0.000 0.466 184 D N 0.538 120.991 120.400 0.088 0.000 2.117 184 D HA -0.155 4.483 4.640 -0.004 0.000 0.198 184 D C 2.024 178.335 176.300 0.018 0.000 0.982 184 D CA 1.073 55.097 54.000 0.039 0.000 0.828 184 D CB -0.190 40.648 40.800 0.062 0.000 0.967 184 D HN 0.331 nan 8.370 nan 0.000 0.464 185 Q N 0.026 119.841 119.800 0.025 0.000 2.046 185 Q HA -0.035 4.303 4.340 -0.004 0.000 0.200 185 Q C 2.501 178.506 176.000 0.008 0.000 0.975 185 Q CA 0.787 56.598 55.803 0.014 0.000 0.836 185 Q CB 0.019 28.765 28.738 0.012 0.000 0.896 185 Q HN 0.321 nan 8.270 nan 0.000 0.428 186 I N 0.917 121.492 120.570 0.009 0.000 2.179 186 I HA -0.288 3.879 4.170 -0.004 0.000 0.242 186 I C 1.734 177.854 176.117 0.006 0.000 1.088 186 I CA 1.191 62.493 61.300 0.005 0.000 1.357 186 I CB -0.458 37.547 38.000 0.009 0.000 1.051 186 I HN 0.269 nan 8.210 nan 0.000 0.409 187 N N 0.634 119.335 118.700 0.001 0.000 2.272 187 N HA -0.145 4.592 4.740 -0.004 0.000 0.185 187 N C 1.484 176.991 175.510 -0.005 0.000 1.014 187 N CA 0.977 54.021 53.050 -0.011 0.000 0.870 187 N CB -0.066 38.401 38.487 -0.034 0.000 0.975 187 N HN 0.352 nan 8.380 nan 0.000 0.433 188 A N 0.300 123.122 122.820 0.003 0.000 2.345 188 A HA 0.214 4.532 4.320 -0.004 0.000 0.225 188 A C 0.524 178.130 177.584 0.037 0.000 1.243 188 A CA -0.275 51.769 52.037 0.012 0.000 0.875 188 A CB 0.090 19.095 19.000 0.007 0.000 0.929 188 A HN 0.121 nan 8.150 nan 0.000 0.502 189 I N 1.965 122.561 120.570 0.044 0.000 2.379 189 I HA 0.156 4.323 4.170 -0.004 0.000 0.290 189 I C -2.351 173.847 176.117 0.134 0.000 1.063 189 I CA -1.937 59.419 61.300 0.093 0.000 1.351 189 I CB 0.982 39.005 38.000 0.039 0.000 1.410 189 I HN 0.025 nan 8.210 nan 0.000 0.505 190 P HA 0.030 nan 4.420 nan 0.000 0.261 190 P C 0.858 178.244 177.300 0.143 0.000 1.183 190 P CA 0.712 63.874 63.100 0.102 0.000 0.761 190 P CB 0.630 32.337 31.700 0.012 0.000 0.785 191 G N 1.322 110.166 108.800 0.074 0.000 2.259 191 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.217 191 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.217 191 G C 0.078 175.010 174.900 0.054 0.000 1.001 191 G CA -0.246 44.897 45.100 0.071 0.000 0.627 191 G HN 0.528 nan 8.290 nan 0.000 0.501 192 V N 1.683 121.629 119.914 0.054 0.000 2.637 192 V HA 0.338 4.456 4.120 -0.004 0.000 0.296 192 V C 1.725 177.830 176.094 0.018 0.000 1.046 192 V CA 0.598 62.916 62.300 0.030 0.000 1.066 192 V CB 1.547 33.385 31.823 0.024 0.000 0.968 192 V HN 0.213 nan 8.190 nan 0.000 0.483 193 V N 3.293 123.216 119.914 0.015 0.000 2.581 193 V HA 0.167 4.285 4.120 -0.004 0.000 0.240 193 V C 0.679 176.775 176.094 0.003 0.000 1.054 193 V CA 1.106 63.411 62.300 0.009 0.000 1.076 193 V CB 0.431 32.263 31.823 0.014 0.000 0.748 193 V HN 0.951 nan 8.190 nan 0.000 0.474 194 T N -0.153 114.408 114.554 0.012 0.000 3.097 194 T HA 0.490 4.838 4.350 -0.004 0.000 0.332 194 T C -1.459 173.258 174.700 0.029 0.000 1.269 194 T CA -0.202 61.904 62.100 0.010 0.000 1.076 194 T CB 2.584 71.465 68.868 0.021 0.000 1.209 194 T HN 0.009 nan 8.240 nan 0.000 0.474 195 V N 1.997 121.926 119.914 0.025 0.000 2.555 195 V HA 0.759 4.876 4.120 -0.004 0.000 0.302 195 V C 1.007 177.165 176.094 0.106 0.000 1.038 195 V CA -0.199 62.133 62.300 0.053 0.000 0.887 195 V CB 1.666 33.511 31.823 0.037 0.000 0.991 195 V HN 1.111 nan 8.190 nan 0.000 0.434 196 G N 6.206 115.097 108.800 0.153 0.000 3.262 196 G HA2 0.118 4.076 3.960 -0.004 0.000 0.222 196 G HA3 0.118 4.076 3.960 -0.004 0.000 0.222 196 G C 0.185 175.258 174.900 0.290 0.000 1.269 196 G CA -0.026 45.227 45.100 0.255 0.000 1.032 196 G HN 0.550 nan 8.290 nan 0.000 0.502 197 L N 0.633 121.994 121.223 0.230 0.000 2.262 197 L HA 0.413 4.751 4.340 -0.004 0.000 0.288 197 L C -0.686 176.321 176.870 0.228 0.000 1.035 197 L CA -0.891 54.069 54.840 0.201 0.000 0.820 197 L CB 1.188 43.304 42.059 0.095 0.000 1.204 197 L HN 0.001 nan 8.230 nan 0.000 0.424 198 F N 3.188 123.113 119.950 -0.042 0.000 2.359 198 F HA 0.355 4.878 4.527 -0.008 0.000 0.355 198 F C 0.760 176.499 175.800 -0.103 0.000 1.132 198 F CA -0.238 57.719 58.000 -0.072 0.000 1.246 198 F CB 0.925 39.849 39.000 -0.128 0.000 1.569 198 F HN 0.519 nan 8.300 nan 0.000 0.561 199 A N 0.884 123.721 122.820 0.030 0.000 1.988 199 A HA 0.068 4.385 4.320 -0.004 0.000 0.198 199 A C 2.014 179.518 177.584 -0.132 0.000 1.507 199 A CA 0.192 52.196 52.037 -0.056 0.000 0.901 199 A CB -0.196 18.760 19.000 -0.072 0.000 1.007 199 A HN 0.535 nan 8.150 nan 0.000 0.502 200 H N -0.619 118.417 119.070 -0.057 0.000 2.389 200 H HA 0.046 4.603 4.556 0.002 0.000 0.299 200 H C 0.531 175.823 175.328 -0.060 0.000 1.081 200 H CA 1.190 57.203 56.048 -0.057 0.000 1.345 200 H CB 0.285 30.009 29.762 -0.064 0.000 1.393 200 H HN 0.121 nan 8.280 nan 0.000 0.520 201 R N 1.741 122.256 120.500 0.025 0.000 2.363 201 R HA 0.272 4.610 4.340 -0.004 0.000 0.297 201 R C -0.205 176.074 176.300 -0.036 0.000 1.208 201 R CA -0.222 55.872 56.100 -0.009 0.000 1.121 201 R CB 0.495 30.781 30.300 -0.023 0.000 1.124 201 R HN 0.241 nan 8.270 nan 0.000 0.561 202 G N 1.319 110.073 108.800 -0.078 0.000 2.641 202 G HA2 0.555 4.513 3.960 -0.004 0.000 0.239 202 G HA3 0.555 4.513 3.960 -0.004 0.000 0.239 202 G C -0.908 173.794 174.900 -0.331 0.000 1.402 202 G CA -0.355 44.639 45.100 -0.177 0.000 1.046 202 G HN 0.589 nan 8.290 nan 0.000 0.565 203 A N -0.665 121.923 122.820 -0.387 0.000 2.363 203 A HA 0.461 4.778 4.320 -0.004 0.000 0.270 203 A C 0.683 178.219 177.584 -0.081 0.000 1.121 203 A CA -0.243 51.606 52.037 -0.313 0.000 0.800 203 A CB 0.418 19.279 19.000 -0.232 0.000 1.052 203 A HN 0.549 nan 8.150 nan 0.000 0.493 204 D N 0.816 121.232 120.400 0.027 0.000 2.216 204 D HA 0.069 4.706 4.640 -0.004 0.000 0.208 204 D C 0.006 176.302 176.300 -0.006 0.000 0.960 204 D CA 1.279 55.289 54.000 0.017 0.000 0.861 204 D CB 0.314 41.141 40.800 0.045 0.000 0.985 204 D HN 0.275 nan 8.370 nan 0.000 0.493 205 V N 1.833 121.732 119.914 -0.025 0.000 2.540 205 V HA 0.276 4.394 4.120 -0.004 0.000 0.302 205 V C -0.132 175.928 176.094 -0.057 0.000 1.035 205 V CA -0.794 61.460 62.300 -0.077 0.000 0.873 205 V CB 2.624 34.300 31.823 -0.244 0.000 0.992 205 V HN -0.214 nan 8.190 nan 0.000 0.428 206 V N 5.992 125.883 119.914 -0.038 0.000 2.334 206 V HA 0.475 4.593 4.120 -0.004 0.000 0.281 206 V C -0.107 175.975 176.094 -0.019 0.000 1.016 206 V CA -0.338 61.944 62.300 -0.030 0.000 0.832 206 V CB 1.384 33.191 31.823 -0.028 0.000 0.999 206 V HN 0.680 nan 8.190 nan 0.000 0.439 207 I N 4.249 124.804 120.570 -0.026 0.000 2.297 207 I HA 0.341 4.508 4.170 -0.004 0.000 0.291 207 I C 0.205 176.324 176.117 0.004 0.000 1.033 207 I CA 0.046 61.347 61.300 0.002 0.000 1.253 207 I CB 1.188 39.194 38.000 0.011 0.000 1.396 207 I HN 0.488 nan 8.210 nan 0.000 0.476 208 T N 4.674 119.234 114.554 0.011 0.000 2.758 208 T HA 0.347 4.695 4.350 -0.004 0.000 0.285 208 T C 0.551 175.261 174.700 0.016 0.000 0.981 208 T CA -0.570 61.534 62.100 0.007 0.000 0.965 208 T CB 1.473 70.342 68.868 0.001 0.000 0.927 208 T HN 0.761 nan 8.240 nan 0.000 0.448 209 G N 3.128 111.938 108.800 0.016 0.000 2.356 209 G HA2 0.449 4.406 3.960 -0.004 0.000 0.273 209 G HA3 0.449 4.406 3.960 -0.004 0.000 0.273 209 G C 0.401 175.307 174.900 0.009 0.000 1.213 209 G CA -0.454 44.656 45.100 0.017 0.000 0.955 209 G HN 0.764 nan 8.290 nan 0.000 0.454 210 T N 1.003 115.562 114.554 0.009 0.000 2.948 210 T HA 0.536 4.883 4.350 -0.004 0.000 0.285 210 T C -1.702 172.999 174.700 0.002 0.000 1.019 210 T CA -1.826 60.277 62.100 0.005 0.000 1.013 210 T CB 2.391 71.263 68.868 0.006 0.000 1.117 210 T HN 0.070 nan 8.240 nan 0.000 0.533 211 P HA -0.087 nan 4.420 nan 0.000 0.218 211 P C 0.471 177.769 177.300 -0.003 0.000 1.146 211 P CA 1.060 64.160 63.100 -0.001 0.000 0.813 211 P CB 0.045 31.745 31.700 -0.000 0.000 0.778 212 E N -0.112 120.088 120.200 -0.001 0.000 3.170 212 E HA 0.435 4.783 4.350 -0.004 0.000 0.212 212 E C 0.613 177.214 176.600 0.002 0.000 1.143 212 E CA -0.471 55.929 56.400 -0.001 0.000 1.139 212 E CB -0.330 29.370 29.700 0.000 0.000 1.346 212 E HN 0.097 nan 8.360 nan 0.000 0.432 213 G N 1.118 109.918 108.800 0.000 0.000 2.855 213 G HA2 -0.106 3.852 3.960 -0.004 0.000 0.352 213 G HA3 -0.106 3.852 3.960 -0.004 0.000 0.352 213 G C -0.010 174.899 174.900 0.016 0.000 1.415 213 G CA -0.482 44.621 45.100 0.006 0.000 0.871 213 G HN 0.789 nan 8.290 nan 0.000 0.543 214 A N 0.383 123.220 122.820 0.029 0.000 2.445 214 A HA 0.610 4.928 4.320 -0.004 0.000 0.242 214 A C 0.664 178.271 177.584 0.039 0.000 1.075 214 A CA 1.179 53.241 52.037 0.042 0.000 0.777 214 A CB 0.721 19.762 19.000 0.068 0.000 1.013 214 A HN 1.019 nan 8.150 nan 0.000 0.493 215 K N 1.876 122.298 120.400 0.038 0.000 2.468 215 K HA 0.574 4.892 4.320 -0.004 0.000 0.252 215 K C -1.826 174.799 176.600 0.042 0.000 0.932 215 K CA -0.357 55.951 56.287 0.035 0.000 0.794 215 K CB 1.291 33.805 32.500 0.023 0.000 1.241 215 K HN 0.668 nan 8.250 nan 0.000 0.428 216 I N 4.655 125.256 120.570 0.052 0.000 2.382 216 I HA 0.185 4.352 4.170 -0.004 0.000 0.286 216 I C 0.053 176.200 176.117 0.052 0.000 1.002 216 I CA -0.629 60.711 61.300 0.067 0.000 1.135 216 I CB 1.709 39.781 38.000 0.120 0.000 1.288 216 I HN 0.498 nan 8.210 nan 0.000 0.448 217 E N 6.445 126.665 120.200 0.034 0.000 2.145 217 E HA 0.569 4.916 4.350 -0.004 0.000 0.270 217 E C -1.162 175.450 176.600 0.021 0.000 0.906 217 E CA -0.606 55.807 56.400 0.022 0.000 0.761 217 E CB 2.713 32.417 29.700 0.007 0.000 1.116 217 E HN 0.569 nan 8.360 nan 0.000 0.408 218 E N 0.000 120.218 120.200 0.031 0.000 2.725 218 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 218 E CA 0.000 56.423 56.400 0.038 0.000 0.976 218 E CB 0.000 29.744 29.700 0.073 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440