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 1jta_1_A DATA FIRST_RESID 1 DATA SEQUENCE AELVSDKALE SAPTVGWASQ NGFTTGGAAA TSDNIYIVTN ISEFTSALSA DATA SEQUENCE GAEAKIIQIK GTIDISGGTP YTDFADQKAR SQINIPANTT VIGLGTDAKF DATA SEQUENCE INGSLIIDGT DGTNNVIIRN VYIQTPIDVE PHYEKGDGWN AEWDAMNITN DATA SEQUENCE GAHHVWIDHV TISDGNFTDD MYTTKDGETY VQHDGALDIK RGSDYVTISN DATA SEQUENCE SLIDQHDKTM LIGHNDTNSA QDKGKLHVTL FNNVFNRVTE RAPRVRYGSI DATA SEQUENCE HSFNNVFKGD AKDPVYRYQY SFGIGTSGSV LSEGNSFTIA NLSASKAcKV DATA SEQUENCE VKKFNGSIFS DNGSVLNGSA VDLSGcGFSA YTSKIPYIYD VQPMTTELAQ DATA SEQUENCE SITDNAGSGK L 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.551 177.584 -0.056 0.000 1.274 1 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 2 E N -0.367 119.816 120.200 -0.027 0.000 2.366 2 E HA 0.523 4.870 4.350 -0.004 0.000 0.266 2 E C -0.522 176.072 176.600 -0.009 0.000 1.051 2 E CA -0.171 56.218 56.400 -0.019 0.000 0.884 2 E CB 0.816 30.509 29.700 -0.012 0.000 1.006 2 E HN 1.741 nan 8.360 nan 0.000 0.417 3 L N 4.036 125.256 121.223 -0.006 0.000 2.295 3 L HA 0.251 4.589 4.340 -0.004 0.000 0.288 3 L C 0.998 177.871 176.870 0.004 0.000 1.079 3 L CA 0.116 54.959 54.840 0.005 0.000 0.830 3 L CB 0.827 42.890 42.059 0.007 0.000 1.200 3 L HN 0.506 nan 8.230 nan 0.000 0.438 4 V N 2.241 122.158 119.914 0.006 0.000 2.323 4 V HA -0.061 4.057 4.120 -0.004 0.000 0.244 4 V C 1.130 177.224 176.094 0.001 0.000 1.041 4 V CA 1.467 63.767 62.300 0.000 0.000 1.025 4 V CB -0.519 31.302 31.823 -0.003 0.000 0.656 4 V HN 0.901 nan 8.190 nan 0.000 0.451 5 S N -0.117 115.586 115.700 0.005 0.000 2.438 5 S HA 0.274 4.742 4.470 -0.004 0.000 0.293 5 S C 0.351 174.960 174.600 0.016 0.000 1.141 5 S CA -0.396 57.808 58.200 0.006 0.000 1.080 5 S CB 1.489 64.691 63.200 0.002 0.000 0.978 5 S HN 0.381 nan 8.310 nan 0.000 0.479 6 D N 2.366 122.775 120.400 0.015 0.000 2.277 6 D HA -0.019 4.619 4.640 -0.004 0.000 0.208 6 D C 1.452 177.772 176.300 0.034 0.000 0.962 6 D CA 0.809 54.822 54.000 0.022 0.000 0.865 6 D CB 0.152 40.963 40.800 0.017 0.000 0.939 6 D HN 0.403 nan 8.370 nan 0.000 0.510 7 K N 0.240 120.660 120.400 0.033 0.000 2.362 7 K HA 0.033 4.350 4.320 -0.004 0.000 0.200 7 K C 1.882 178.522 176.600 0.068 0.000 1.046 7 K CA 0.710 57.027 56.287 0.050 0.000 0.952 7 K CB -0.345 32.175 32.500 0.034 0.000 0.753 7 K HN 0.178 nan 8.250 nan 0.000 0.466 8 A N 1.259 124.112 122.820 0.054 0.000 2.019 8 A HA -0.076 4.242 4.320 -0.004 0.000 0.219 8 A C 2.063 179.700 177.584 0.088 0.000 1.164 8 A CA 0.951 53.028 52.037 0.066 0.000 0.644 8 A CB -0.490 18.542 19.000 0.053 0.000 0.805 8 A HN 0.216 nan 8.150 nan 0.000 0.449 9 L N -0.242 121.028 121.223 0.078 0.000 2.554 9 L HA 0.031 4.369 4.340 -0.004 0.000 0.226 9 L C 0.352 177.279 176.870 0.095 0.000 1.137 9 L CA -0.121 54.767 54.840 0.079 0.000 0.863 9 L CB -0.364 41.729 42.059 0.056 0.000 0.985 9 L HN 0.388 nan 8.230 nan 0.000 0.451 10 E N 0.770 121.043 120.200 0.122 0.000 2.392 10 E HA 0.090 4.438 4.350 -0.004 0.000 0.264 10 E C 0.330 177.039 176.600 0.181 0.000 1.024 10 E CA -0.141 56.341 56.400 0.136 0.000 0.903 10 E CB 0.788 30.596 29.700 0.181 0.000 0.963 10 E HN 0.192 nan 8.360 nan 0.000 0.432 11 S N 1.220 116.946 115.700 0.044 0.000 2.738 11 S HA 0.662 5.130 4.470 -0.004 0.000 0.284 11 S C 0.085 174.444 174.600 -0.402 0.000 1.146 11 S CA -0.943 57.230 58.200 -0.046 0.000 0.997 11 S CB 1.307 64.434 63.200 -0.122 0.000 1.081 11 S HN 0.598 nan 8.310 nan 0.000 0.553 12 A N 1.829 124.258 122.820 -0.651 0.000 2.466 12 A HA 0.536 4.853 4.320 -0.004 0.000 0.238 12 A C -1.878 175.166 177.584 -0.899 0.000 1.074 12 A CA -1.200 49.990 52.037 -1.413 0.000 0.774 12 A CB -0.989 17.448 19.000 -0.939 0.000 1.015 12 A HN 0.764 nan 8.150 nan 0.000 0.498 13 P HA 0.063 nan 4.420 nan 0.000 0.272 13 P C 0.983 178.074 177.300 -0.349 0.000 1.240 13 P CA 0.491 63.354 63.100 -0.396 0.000 0.791 13 P CB 0.330 31.932 31.700 -0.163 0.000 0.978 14 T N -1.963 112.437 114.554 -0.257 0.000 2.833 14 T HA -0.038 4.310 4.350 -0.004 0.000 0.269 14 T C 0.998 175.579 174.700 -0.198 0.000 1.054 14 T CA 0.678 62.652 62.100 -0.210 0.000 1.135 14 T CB -0.764 68.033 68.868 -0.118 0.000 0.869 14 T HN 0.157 nan 8.240 nan 0.000 0.466 15 V N 2.176 121.957 119.914 -0.222 0.000 2.583 15 V HA 0.612 4.730 4.120 -0.004 0.000 0.287 15 V C 0.975 176.757 176.094 -0.520 0.000 1.051 15 V CA 0.399 62.481 62.300 -0.362 0.000 1.010 15 V CB 0.006 31.670 31.823 -0.265 0.000 0.988 15 V HN 1.060 nan 8.190 nan 0.000 0.478 16 G N 3.936 111.951 108.800 -1.308 0.000 2.640 16 G HA2 -0.129 3.828 3.960 -0.004 0.000 0.686 16 G HA3 -0.129 3.828 3.960 -0.004 0.000 0.686 16 G C -0.444 174.199 174.900 -0.429 0.000 1.229 16 G CA -0.346 44.307 45.100 -0.746 0.000 0.796 16 G HN 0.703 nan 8.290 nan 0.000 0.654 17 W N 1.094 122.449 121.300 0.092 0.000 2.421 17 W HA 0.174 4.833 4.660 -0.001 0.000 0.270 17 W C 2.625 179.307 176.519 0.272 0.000 1.233 17 W CA 1.395 58.929 57.345 0.314 0.000 1.226 17 W CB 0.095 29.782 29.460 0.378 0.000 1.121 17 W HN 0.980 nan 8.180 nan 0.000 0.579 18 A N -0.837 122.199 122.820 0.359 0.000 2.248 18 A HA -0.041 4.277 4.320 -0.004 0.000 0.210 18 A C 1.566 179.336 177.584 0.310 0.000 1.174 18 A CA 1.412 53.628 52.037 0.299 0.000 0.750 18 A CB -0.387 18.751 19.000 0.229 0.000 0.780 18 A HN 0.094 nan 8.150 nan 0.000 0.478 19 S N -0.299 115.535 115.700 0.224 0.000 2.749 19 S HA 0.204 4.672 4.470 -0.004 0.000 0.246 19 S C 0.045 174.854 174.600 0.348 0.000 1.023 19 S CA -0.387 57.966 58.200 0.254 0.000 1.012 19 S CB 0.234 63.411 63.200 -0.039 0.000 0.942 19 S HN 0.501 nan 8.310 nan 0.000 0.531 20 Q N 1.604 121.593 119.800 0.315 0.000 2.309 20 Q HA 0.388 4.726 4.340 -0.004 0.000 0.264 20 Q C -0.082 175.901 176.000 -0.029 0.000 1.008 20 Q CA -0.310 55.623 55.803 0.216 0.000 0.853 20 Q CB 1.160 30.126 28.738 0.380 0.000 1.314 20 Q HN 0.239 nan 8.270 nan 0.000 0.448 21 N N 0.253 118.903 118.700 -0.084 0.000 2.735 21 N HA -0.206 4.531 4.740 -0.004 0.000 0.248 21 N C -0.408 175.020 175.510 -0.137 0.000 1.083 21 N CA 1.412 54.335 53.050 -0.210 0.000 0.703 21 N CB -0.775 37.364 38.487 -0.581 0.000 1.005 21 N HN 1.028 nan 8.380 nan 0.000 0.550 22 G N -2.219 106.505 108.800 -0.126 0.000 2.392 22 G HA2 0.109 4.067 3.960 -0.004 0.000 0.677 22 G HA3 0.109 4.067 3.960 -0.004 0.000 0.677 22 G C -0.811 174.065 174.900 -0.041 0.000 1.334 22 G CA -0.520 44.397 45.100 -0.305 0.000 0.961 22 G HN 0.190 nan 8.290 nan 0.000 0.616 23 F N -0.227 119.600 119.950 -0.205 0.000 2.483 23 F HA 0.647 5.172 4.527 -0.004 0.000 0.329 23 F C 0.762 176.540 175.800 -0.036 0.000 1.064 23 F CA -0.915 57.045 58.000 -0.066 0.000 0.986 23 F CB 2.731 41.699 39.000 -0.053 0.000 1.218 23 F HN 0.360 nan 8.300 nan 0.000 0.484 24 T N 0.164 114.869 114.554 0.251 0.000 2.874 24 T HA 0.170 4.518 4.350 -0.004 0.000 0.321 24 T C 0.618 175.401 174.700 0.138 0.000 1.075 24 T CA -0.451 61.779 62.100 0.217 0.000 0.966 24 T CB 0.768 69.797 68.868 0.270 0.000 1.001 24 T HN 0.768 nan 8.240 nan 0.000 0.476 25 T N -0.355 114.284 114.554 0.142 0.000 3.010 25 T HA 0.478 4.825 4.350 -0.004 0.000 0.257 25 T C 1.489 176.274 174.700 0.142 0.000 1.020 25 T CA 0.322 62.495 62.100 0.123 0.000 0.938 25 T CB 0.029 68.961 68.868 0.107 0.000 1.049 25 T HN 0.806 nan 8.240 nan 0.000 0.522 26 G N 1.467 110.358 108.800 0.151 0.000 2.611 26 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.301 26 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.301 26 G C 0.790 175.753 174.900 0.106 0.000 1.233 26 G CA 0.040 45.222 45.100 0.137 0.000 0.993 26 G HN 1.233 nan 8.290 nan 0.000 0.553 27 G N 0.055 108.918 108.800 0.105 0.000 3.609 27 G HA2 0.603 4.561 3.960 -0.004 0.000 0.280 27 G HA3 0.603 4.561 3.960 -0.004 0.000 0.280 27 G C 1.446 176.397 174.900 0.084 0.000 1.155 27 G CA 1.566 46.721 45.100 0.091 0.000 0.876 27 G HN 1.718 nan 8.290 nan 0.000 0.535 28 A N 0.617 123.490 122.820 0.087 0.000 2.042 28 A HA 0.128 4.445 4.320 -0.004 0.000 0.222 28 A C 2.388 180.007 177.584 0.059 0.000 1.167 28 A CA 1.980 54.062 52.037 0.076 0.000 0.649 28 A CB -0.132 18.915 19.000 0.079 0.000 0.809 28 A HN 0.822 nan 8.150 nan 0.000 0.457 29 A N -0.988 121.865 122.820 0.056 0.000 2.337 29 A HA 0.630 4.948 4.320 -0.004 0.000 0.227 29 A C 1.095 178.701 177.584 0.037 0.000 1.259 29 A CA 0.525 52.587 52.037 0.043 0.000 0.870 29 A CB -0.896 18.129 19.000 0.041 0.000 0.927 29 A HN 0.995 nan 8.150 nan 0.000 0.497 30 A N 0.889 123.735 122.820 0.043 0.000 2.498 30 A HA 0.460 4.777 4.320 -0.004 0.000 0.239 30 A C 1.013 178.605 177.584 0.013 0.000 1.068 30 A CA 0.603 52.661 52.037 0.036 0.000 0.766 30 A CB -0.293 18.737 19.000 0.050 0.000 1.003 30 A HN 0.771 nan 8.150 nan 0.000 0.497 31 T N -0.248 114.306 114.554 0.000 0.000 2.874 31 T HA 0.375 4.723 4.350 -0.004 0.000 0.281 31 T C 1.452 176.124 174.700 -0.048 0.000 0.994 31 T CA 0.005 62.095 62.100 -0.016 0.000 1.015 31 T CB 0.929 69.789 68.868 -0.014 0.000 1.028 31 T HN 1.247 nan 8.240 nan 0.000 0.523 32 S N 0.462 116.131 115.700 -0.052 0.000 2.387 32 S HA -0.210 4.257 4.470 -0.004 0.000 0.230 32 S C 1.273 175.787 174.600 -0.143 0.000 1.035 32 S CA 1.550 59.702 58.200 -0.080 0.000 1.014 32 S CB -0.904 62.261 63.200 -0.057 0.000 0.836 32 S HN 0.778 nan 8.310 nan 0.000 0.466 33 D N 2.019 122.344 120.400 -0.126 0.000 2.310 33 D HA 0.040 4.677 4.640 -0.004 0.000 0.212 33 D C 0.877 176.988 176.300 -0.315 0.000 0.965 33 D CA 0.811 54.710 54.000 -0.168 0.000 0.879 33 D CB -0.480 40.274 40.800 -0.077 0.000 0.921 33 D HN 0.646 nan 8.370 nan 0.000 0.510 34 N N -0.516 118.030 118.700 -0.256 0.000 2.321 34 N HA 0.242 4.980 4.740 -0.004 0.000 0.242 34 N C -0.606 174.741 175.510 -0.272 0.000 1.141 34 N CA -0.117 52.791 53.050 -0.236 0.000 0.864 34 N CB 1.009 39.525 38.487 0.048 0.000 1.100 34 N HN 0.040 nan 8.380 nan 0.000 0.510 35 I N 1.409 121.706 120.570 -0.455 0.000 2.382 35 I HA 0.312 4.479 4.170 -0.004 0.000 0.286 35 I C -1.034 174.876 176.117 -0.345 0.000 1.002 35 I CA -0.681 60.496 61.300 -0.205 0.000 1.135 35 I CB 0.604 38.542 38.000 -0.103 0.000 1.288 35 I HN -0.024 nan 8.210 nan 0.000 0.448 36 Y N 5.910 126.237 120.300 0.044 0.000 2.598 36 Y HA 0.654 5.202 4.550 -0.003 0.000 0.340 36 Y C -0.154 175.774 175.900 0.047 0.000 1.038 36 Y CA -1.093 57.035 58.100 0.047 0.000 1.100 36 Y CB 1.766 40.264 38.460 0.064 0.000 1.281 36 Y HN 0.260 nan 8.280 nan 0.000 0.488 37 I N 3.076 123.775 120.570 0.215 0.000 2.468 37 I HA 0.433 4.601 4.170 -0.004 0.000 0.284 37 I C -1.171 175.017 176.117 0.117 0.000 1.038 37 I CA -0.971 60.401 61.300 0.120 0.000 1.083 37 I CB 1.443 39.481 38.000 0.063 0.000 1.223 37 I HN 0.406 nan 8.210 nan 0.000 0.443 38 V N 2.103 122.073 119.914 0.094 0.000 2.555 38 V HA 0.637 4.755 4.120 -0.004 0.000 0.302 38 V C 0.540 176.630 176.094 -0.006 0.000 1.038 38 V CA -0.152 62.192 62.300 0.073 0.000 0.887 38 V CB 1.466 33.373 31.823 0.139 0.000 0.991 38 V HN 0.836 nan 8.190 nan 0.000 0.434 39 T N -0.331 114.218 114.554 -0.009 0.000 3.040 39 T HA 0.339 4.687 4.350 -0.004 0.000 0.266 39 T C 0.309 174.976 174.700 -0.055 0.000 1.005 39 T CA 0.412 62.482 62.100 -0.050 0.000 0.906 39 T CB -0.651 68.197 68.868 -0.034 0.000 1.082 39 T HN 1.063 nan 8.240 nan 0.000 0.531 40 N N -0.507 118.182 118.700 -0.018 0.000 2.825 40 N HA 0.425 5.163 4.740 -0.004 0.000 0.253 40 N C 0.253 175.800 175.510 0.062 0.000 1.426 40 N CA -0.984 52.064 53.050 -0.003 0.000 0.851 40 N CB 0.590 39.081 38.487 0.005 0.000 1.470 40 N HN -0.116 nan 8.380 nan 0.000 0.517 41 I N 0.240 120.858 120.570 0.080 0.000 2.286 41 I HA -0.121 4.047 4.170 -0.004 0.000 0.248 41 I C 1.441 177.655 176.117 0.161 0.000 1.115 41 I CA 1.641 63.043 61.300 0.170 0.000 1.392 41 I CB -0.617 37.465 38.000 0.137 0.000 1.065 41 I HN 0.639 nan 8.210 nan 0.000 0.418 42 S N 0.371 116.124 115.700 0.089 0.000 2.356 42 S HA -0.190 4.277 4.470 -0.004 0.000 0.223 42 S C 1.834 176.470 174.600 0.060 0.000 1.032 42 S CA 1.604 59.839 58.200 0.058 0.000 1.005 42 S CB -0.402 62.819 63.200 0.035 0.000 0.867 42 S HN 0.580 nan 8.310 nan 0.000 0.449 43 E N 0.088 120.335 120.200 0.079 0.000 2.106 43 E HA -0.116 4.232 4.350 -0.004 0.000 0.192 43 E C 1.764 178.422 176.600 0.097 0.000 0.984 43 E CA 0.808 57.252 56.400 0.074 0.000 0.806 43 E CB -0.204 29.545 29.700 0.082 0.000 0.750 43 E HN 0.451 nan 8.360 nan 0.000 0.458 44 F N 2.149 122.085 119.950 -0.023 0.000 2.075 44 F HA -0.208 4.317 4.527 -0.004 0.000 0.297 44 F C 2.643 178.405 175.800 -0.062 0.000 1.113 44 F CA 2.023 60.012 58.000 -0.019 0.000 1.218 44 F CB -0.834 38.210 39.000 0.073 0.000 0.984 44 F HN -0.020 nan 8.300 nan 0.000 0.472 45 T N -3.059 111.432 114.554 -0.106 0.000 2.915 45 T HA -0.146 4.202 4.350 -0.004 0.000 0.269 45 T C 2.303 176.881 174.700 -0.203 0.000 1.071 45 T CA 1.308 63.270 62.100 -0.232 0.000 1.132 45 T CB -0.896 67.910 68.868 -0.104 0.000 0.878 45 T HN 0.281 nan 8.240 nan 0.000 0.479 46 S N 1.409 117.027 115.700 -0.136 0.000 2.355 46 S HA 0.058 4.525 4.470 -0.004 0.000 0.222 46 S C 2.480 176.937 174.600 -0.239 0.000 1.031 46 S CA 1.187 59.312 58.200 -0.125 0.000 0.993 46 S CB -0.931 62.235 63.200 -0.057 0.000 0.859 46 S HN 0.734 nan 8.310 nan 0.000 0.453 47 A N 1.395 123.974 122.820 -0.400 0.000 1.902 47 A HA 0.079 4.396 4.320 -0.004 0.000 0.217 47 A C 2.149 179.402 177.584 -0.552 0.000 1.181 47 A CA 1.340 52.866 52.037 -0.851 0.000 0.623 47 A CB -0.805 17.571 19.000 -1.041 0.000 0.818 47 A HN 0.580 nan 8.150 nan 0.000 0.443 48 L N 0.809 121.767 121.223 -0.441 0.000 2.265 48 L HA -0.143 4.195 4.340 -0.004 0.000 0.215 48 L C 2.593 179.330 176.870 -0.221 0.000 1.117 48 L CA 1.242 55.870 54.840 -0.353 0.000 0.782 48 L CB -0.439 41.337 42.059 -0.472 0.000 0.914 48 L HN 0.591 nan 8.230 nan 0.000 0.441 49 S N -0.141 115.444 115.700 -0.193 0.000 2.595 49 S HA -0.020 4.448 4.470 -0.004 0.000 0.235 49 S C 1.821 176.382 174.600 -0.065 0.000 0.974 49 S CA 0.536 58.669 58.200 -0.112 0.000 0.942 49 S CB -0.186 62.962 63.200 -0.087 0.000 0.766 49 S HN 0.336 nan 8.310 nan 0.000 0.536 50 A N 0.929 123.712 122.820 -0.062 0.000 2.235 50 A HA 0.504 4.821 4.320 -0.004 0.000 0.208 50 A C 1.756 179.341 177.584 0.001 0.000 1.172 50 A CA 0.690 52.733 52.037 0.009 0.000 0.786 50 A CB -1.427 17.619 19.000 0.076 0.000 0.804 50 A HN 1.363 nan 8.150 nan 0.000 0.479 51 G N -0.672 108.111 108.800 -0.029 0.000 2.591 51 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.298 51 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.298 51 G C 1.275 176.169 174.900 -0.009 0.000 1.195 51 G CA 0.970 46.056 45.100 -0.022 0.000 0.989 51 G HN 1.501 nan 8.290 nan 0.000 0.551 52 A N 0.447 123.268 122.820 0.002 0.000 2.238 52 A HA 0.428 4.746 4.320 -0.004 0.000 0.208 52 A C 1.016 178.613 177.584 0.022 0.000 1.177 52 A CA 1.430 53.473 52.037 0.010 0.000 0.804 52 A CB -0.232 18.774 19.000 0.011 0.000 0.823 52 A HN 0.627 nan 8.150 nan 0.000 0.482 53 E N 0.746 120.963 120.200 0.028 0.000 2.415 53 E HA 0.342 4.690 4.350 -0.004 0.000 0.263 53 E C 0.391 177.023 176.600 0.054 0.000 0.995 53 E CA -0.141 56.284 56.400 0.041 0.000 0.915 53 E CB 0.629 30.359 29.700 0.050 0.000 0.951 53 E HN 0.451 nan 8.360 nan 0.000 0.449 54 A N 4.897 127.748 122.820 0.053 0.000 2.566 54 A HA 0.017 4.334 4.320 -0.004 0.000 0.245 54 A C 0.059 177.695 177.584 0.086 0.000 1.056 54 A CA 0.552 52.627 52.037 0.063 0.000 0.757 54 A CB -0.053 18.980 19.000 0.054 0.000 0.979 54 A HN 0.613 nan 8.150 nan 0.000 0.508 55 K N 2.177 122.641 120.400 0.106 0.000 2.527 55 K HA 0.705 5.023 4.320 -0.004 0.000 0.260 55 K C -1.736 174.962 176.600 0.164 0.000 0.937 55 K CA -0.716 55.670 56.287 0.165 0.000 0.826 55 K CB 1.580 34.211 32.500 0.219 0.000 1.359 55 K HN 0.422 nan 8.250 nan 0.000 0.434 56 I N 3.712 124.397 120.570 0.193 0.000 2.382 56 I HA 0.359 4.527 4.170 -0.004 0.000 0.286 56 I C -0.642 175.626 176.117 0.252 0.000 1.002 56 I CA -0.959 60.444 61.300 0.172 0.000 1.135 56 I CB 1.492 39.561 38.000 0.115 0.000 1.288 56 I HN 0.494 nan 8.210 nan 0.000 0.448 57 I N 6.465 127.173 120.570 0.230 0.000 2.354 57 I HA 0.274 4.442 4.170 -0.004 0.000 0.286 57 I C -0.318 175.918 176.117 0.197 0.000 1.007 57 I CA -0.506 60.951 61.300 0.261 0.000 1.167 57 I CB 1.219 39.378 38.000 0.265 0.000 1.320 57 I HN 0.509 nan 8.210 nan 0.000 0.458 58 Q N 6.127 126.024 119.800 0.162 0.000 2.322 58 Q HA 0.445 4.782 4.340 -0.004 0.000 0.256 58 Q C -0.670 175.356 176.000 0.044 0.000 0.960 58 Q CA -0.571 55.284 55.803 0.086 0.000 0.934 58 Q CB 1.983 30.760 28.738 0.065 0.000 1.200 58 Q HN 0.470 nan 8.270 nan 0.000 0.435 59 I N 3.021 123.580 120.570 -0.019 0.000 2.325 59 I HA 0.206 4.374 4.170 -0.004 0.000 0.291 59 I C 0.067 176.099 176.117 -0.142 0.000 1.019 59 I CA -0.091 61.128 61.300 -0.135 0.000 1.302 59 I CB 0.773 38.605 38.000 -0.281 0.000 1.401 59 I HN 0.516 nan 8.210 nan 0.000 0.485 60 K N 5.257 125.574 120.400 -0.140 0.000 2.394 60 K HA 0.563 4.881 4.320 -0.004 0.000 0.260 60 K C 0.304 176.812 176.600 -0.154 0.000 0.967 60 K CA -0.073 56.142 56.287 -0.119 0.000 0.855 60 K CB 1.143 33.601 32.500 -0.070 0.000 1.101 60 K HN 0.880 nan 8.250 nan 0.000 0.433 61 G N 1.997 110.699 108.800 -0.163 0.000 2.593 61 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.237 61 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.237 61 G C -0.708 174.050 174.900 -0.237 0.000 1.312 61 G CA -0.498 44.501 45.100 -0.170 0.000 0.896 61 G HN 0.542 nan 8.290 nan 0.000 0.574 62 T N 1.524 115.953 114.554 -0.208 0.000 2.806 62 T HA 0.554 4.902 4.350 -0.004 0.000 0.290 62 T C 0.383 174.944 174.700 -0.232 0.000 0.966 62 T CA -0.237 61.724 62.100 -0.232 0.000 1.060 62 T CB 0.928 69.700 68.868 -0.160 0.000 0.927 62 T HN 0.527 nan 8.240 nan 0.000 0.485 63 I N 3.596 123.973 120.570 -0.321 0.000 2.328 63 I HA 0.230 4.398 4.170 -0.004 0.000 0.287 63 I C 0.202 176.281 176.117 -0.062 0.000 1.012 63 I CA -0.886 60.273 61.300 -0.235 0.000 1.195 63 I CB 1.086 38.828 38.000 -0.429 0.000 1.350 63 I HN 0.597 nan 8.210 nan 0.000 0.464 64 D N 6.805 127.193 120.400 -0.019 0.000 2.393 64 D HA 0.237 4.875 4.640 -0.004 0.000 0.232 64 D C 1.256 177.596 176.300 0.066 0.000 1.192 64 D CA -0.181 53.833 54.000 0.022 0.000 0.882 64 D CB 0.766 41.560 40.800 -0.009 0.000 1.038 64 D HN 0.432 nan 8.370 nan 0.000 0.499 65 I N 2.192 122.836 120.570 0.124 0.000 2.530 65 I HA -0.257 3.911 4.170 -0.004 0.000 0.257 65 I C 2.103 178.298 176.117 0.131 0.000 1.179 65 I CA 0.986 62.379 61.300 0.155 0.000 1.440 65 I CB -0.173 37.931 38.000 0.174 0.000 1.087 65 I HN 0.380 nan 8.210 nan 0.000 0.440 66 S N 0.473 116.207 115.700 0.057 0.000 2.561 66 S HA 0.075 4.543 4.470 -0.004 0.000 0.225 66 S C 1.784 176.330 174.600 -0.090 0.000 0.977 66 S CA 0.431 58.561 58.200 -0.117 0.000 0.926 66 S CB -0.110 62.831 63.200 -0.432 0.000 0.769 66 S HN 0.591 nan 8.310 nan 0.000 0.533 67 G N 0.835 109.619 108.800 -0.026 0.000 2.203 67 G HA2 0.005 3.963 3.960 -0.004 0.000 0.263 67 G HA3 0.005 3.963 3.960 -0.004 0.000 0.263 67 G C 1.127 175.999 174.900 -0.046 0.000 1.012 67 G CA 0.506 45.594 45.100 -0.021 0.000 0.749 67 G HN 1.881 nan 8.290 nan 0.000 0.512 68 G N -2.850 105.907 108.800 -0.072 0.000 2.175 68 G HA2 -0.040 3.917 3.960 -0.004 0.000 0.244 68 G HA3 -0.040 3.917 3.960 -0.004 0.000 0.244 68 G C 0.225 175.068 174.900 -0.094 0.000 0.982 68 G CA 0.750 45.807 45.100 -0.071 0.000 0.641 68 G HN 1.684 nan 8.290 nan 0.000 0.527 69 T N 3.904 118.376 114.554 -0.137 0.000 2.821 69 T HA 0.566 4.913 4.350 -0.004 0.000 0.307 69 T C -2.105 172.427 174.700 -0.280 0.000 1.034 69 T CA -0.802 61.209 62.100 -0.149 0.000 0.953 69 T CB 2.601 71.408 68.868 -0.102 0.000 0.968 69 T HN 0.222 nan 8.240 nan 0.000 0.462 70 P HA 0.049 nan 4.420 nan 0.000 0.267 70 P C -0.711 176.421 177.300 -0.280 0.000 1.200 70 P CA -0.324 62.598 63.100 -0.298 0.000 0.772 70 P CB 0.506 32.140 31.700 -0.110 0.000 0.855 71 Y N 0.293 120.596 120.300 0.005 0.000 2.526 71 Y HA 0.024 4.572 4.550 -0.003 0.000 0.330 71 Y C 2.284 178.201 175.900 0.029 0.000 1.156 71 Y CA 0.169 58.267 58.100 -0.003 0.000 1.419 71 Y CB 0.109 38.550 38.460 -0.031 0.000 1.250 71 Y HN 0.415 nan 8.280 nan 0.000 0.540 72 T N -2.225 112.432 114.554 0.171 0.000 3.054 72 T HA 0.096 4.444 4.350 -0.004 0.000 0.259 72 T C -0.194 174.596 174.700 0.149 0.000 1.092 72 T CA 0.942 63.118 62.100 0.126 0.000 1.121 72 T CB -0.235 68.688 68.868 0.091 0.000 0.912 72 T HN 0.769 nan 8.240 nan 0.000 0.489 73 D N -1.503 119.004 120.400 0.178 0.000 2.809 73 D HA 0.208 4.846 4.640 -0.004 0.000 0.336 73 D C 0.235 176.678 176.300 0.238 0.000 1.367 73 D CA -0.930 53.194 54.000 0.208 0.000 0.815 73 D CB -0.239 40.674 40.800 0.188 0.000 1.381 73 D HN -0.134 nan 8.370 nan 0.000 0.471 74 F N 1.015 121.060 119.950 0.158 0.000 2.069 74 F HA -0.027 4.499 4.527 -0.001 0.000 0.298 74 F C 2.382 178.280 175.800 0.163 0.000 1.113 74 F CA 2.787 60.911 58.000 0.206 0.000 1.214 74 F CB -0.536 38.578 39.000 0.190 0.000 0.978 74 F HN 0.519 nan 8.300 nan 0.000 0.474 75 A N -0.314 122.673 122.820 0.278 0.000 1.917 75 A HA -0.299 4.019 4.320 -0.004 0.000 0.219 75 A C 1.933 179.502 177.584 -0.026 0.000 1.182 75 A CA 2.253 54.368 52.037 0.130 0.000 0.633 75 A CB -1.312 17.786 19.000 0.162 0.000 0.819 75 A HN 0.542 nan 8.150 nan 0.000 0.448 76 D N -1.180 119.226 120.400 0.010 0.000 2.097 76 D HA -0.201 4.437 4.640 -0.004 0.000 0.195 76 D C 2.137 178.346 176.300 -0.151 0.000 0.989 76 D CA 1.687 55.688 54.000 0.002 0.000 0.827 76 D CB -0.272 40.592 40.800 0.106 0.000 0.966 76 D HN 0.583 nan 8.370 nan 0.000 0.456 77 Q N 0.018 119.625 119.800 -0.322 0.000 2.124 77 Q HA -0.192 4.146 4.340 -0.004 0.000 0.202 77 Q C 2.099 177.460 176.000 -1.066 0.000 0.977 77 Q CA 1.456 56.685 55.803 -0.958 0.000 0.850 77 Q CB -0.060 28.167 28.738 -0.850 0.000 0.901 77 Q HN 0.182 nan 8.270 nan 0.000 0.429 78 K N -0.593 119.313 120.400 -0.822 0.000 2.097 78 K HA -0.106 4.211 4.320 -0.004 0.000 0.205 78 K C 1.802 178.132 176.600 -0.450 0.000 1.050 78 K CA 1.154 56.990 56.287 -0.751 0.000 0.938 78 K CB -0.169 32.101 32.500 -0.383 0.000 0.718 78 K HN 0.254 nan 8.250 nan 0.000 0.442 79 A N 0.957 123.600 122.820 -0.296 0.000 2.014 79 A HA -0.030 4.288 4.320 -0.004 0.000 0.218 79 A C 1.801 179.288 177.584 -0.161 0.000 1.163 79 A CA 0.922 52.858 52.037 -0.168 0.000 0.652 79 A CB -0.094 18.856 19.000 -0.083 0.000 0.808 79 A HN 0.306 nan 8.150 nan 0.000 0.449 80 R N -0.992 119.385 120.500 -0.206 0.000 2.369 80 R HA 0.058 4.396 4.340 -0.004 0.000 0.210 80 R C 1.893 178.109 176.300 -0.140 0.000 0.881 80 R CA 0.906 56.949 56.100 -0.096 0.000 1.031 80 R CB 0.119 30.475 30.300 0.093 0.000 1.184 80 R HN 0.564 nan 8.270 nan 0.000 0.581 81 S N 0.159 115.606 115.700 -0.421 0.000 2.548 81 S HA 0.092 4.560 4.470 -0.004 0.000 0.215 81 S C 0.581 174.973 174.600 -0.348 0.000 0.976 81 S CA -0.158 57.793 58.200 -0.415 0.000 0.908 81 S CB 0.367 63.058 63.200 -0.849 0.000 0.781 81 S HN -0.013 nan 8.310 nan 0.000 0.519 82 Q N 2.175 121.762 119.800 -0.356 0.000 2.390 82 Q HA 0.392 4.730 4.340 -0.004 0.000 0.249 82 Q C -0.843 175.075 176.000 -0.137 0.000 0.996 82 Q CA -0.172 55.492 55.803 -0.232 0.000 0.899 82 Q CB 0.903 29.508 28.738 -0.222 0.000 1.216 82 Q HN 0.392 nan 8.270 nan 0.000 0.465 83 I N 2.474 122.986 120.570 -0.097 0.000 2.297 83 I HA 0.215 4.383 4.170 -0.004 0.000 0.291 83 I C 0.279 176.336 176.117 -0.100 0.000 1.033 83 I CA -0.648 60.602 61.300 -0.082 0.000 1.253 83 I CB 0.290 38.288 38.000 -0.003 0.000 1.396 83 I HN 0.321 nan 8.210 nan 0.000 0.476 84 N N 6.532 125.163 118.700 -0.115 0.000 2.488 84 N HA 0.324 5.061 4.740 -0.004 0.000 0.274 84 N C -0.547 174.881 175.510 -0.136 0.000 1.111 84 N CA -0.482 52.506 53.050 -0.103 0.000 0.974 84 N CB 1.401 39.837 38.487 -0.085 0.000 1.089 84 N HN 0.349 nan 8.380 nan 0.000 0.465 85 I N 4.183 124.693 120.570 -0.101 0.000 2.312 85 I HA 0.310 4.478 4.170 -0.004 0.000 0.290 85 I C -1.825 174.252 176.117 -0.067 0.000 1.008 85 I CA -2.457 58.784 61.300 -0.098 0.000 1.226 85 I CB 0.664 38.634 38.000 -0.050 0.000 1.371 85 I HN 0.359 nan 8.210 nan 0.000 0.468 86 P HA 0.243 nan 4.420 nan 0.000 0.277 86 P C -0.391 176.896 177.300 -0.022 0.000 1.271 86 P CA -0.437 62.635 63.100 -0.046 0.000 0.795 86 P CB 0.996 32.663 31.700 -0.054 0.000 1.101 87 A N 0.742 123.553 122.820 -0.014 0.000 2.466 87 A HA 0.086 4.404 4.320 -0.004 0.000 0.238 87 A C 0.669 178.262 177.584 0.015 0.000 1.074 87 A CA -0.018 52.017 52.037 -0.004 0.000 0.774 87 A CB -1.117 17.879 19.000 -0.006 0.000 1.015 87 A HN 0.743 nan 8.150 nan 0.000 0.498 88 N N -0.102 118.615 118.700 0.029 0.000 2.714 88 N HA -0.130 4.607 4.740 -0.004 0.000 0.253 88 N C -0.581 174.964 175.510 0.059 0.000 1.024 88 N CA 1.560 54.639 53.050 0.048 0.000 0.726 88 N CB -1.533 36.980 38.487 0.043 0.000 0.908 88 N HN 0.719 nan 8.380 nan 0.000 0.542 89 T N 0.248 114.839 114.554 0.062 0.000 2.876 89 T HA 0.497 4.845 4.350 -0.004 0.000 0.289 89 T C 0.195 174.950 174.700 0.092 0.000 1.014 89 T CA -0.334 61.808 62.100 0.070 0.000 0.986 89 T CB 2.352 71.245 68.868 0.040 0.000 1.021 89 T HN 0.012 nan 8.240 nan 0.000 0.458 90 T N 2.448 117.066 114.554 0.107 0.000 2.833 90 T HA 0.465 4.812 4.350 -0.004 0.000 0.297 90 T C -0.402 174.371 174.700 0.121 0.000 1.015 90 T CA -0.448 61.718 62.100 0.110 0.000 0.963 90 T CB 0.842 69.779 68.868 0.115 0.000 0.955 90 T HN 0.352 nan 8.240 nan 0.000 0.449 91 V N 5.658 125.641 119.914 0.116 0.000 2.333 91 V HA 0.535 4.653 4.120 -0.004 0.000 0.274 91 V C -0.114 176.041 176.094 0.100 0.000 1.028 91 V CA -0.707 61.691 62.300 0.163 0.000 0.851 91 V CB 0.940 32.890 31.823 0.211 0.000 1.000 91 V HN 0.795 nan 8.190 nan 0.000 0.456 92 I N 3.661 124.284 120.570 0.088 0.000 2.498 92 I HA 0.784 4.952 4.170 -0.004 0.000 0.290 92 I C 0.641 176.767 176.117 0.015 0.000 1.032 92 I CA -0.387 60.933 61.300 0.033 0.000 1.073 92 I CB 1.719 39.733 38.000 0.023 0.000 1.251 92 I HN 0.674 nan 8.210 nan 0.000 0.426 93 G N 7.414 116.205 108.800 -0.014 0.000 2.415 93 G HA2 0.464 4.422 3.960 -0.004 0.000 0.269 93 G HA3 0.464 4.422 3.960 -0.004 0.000 0.269 93 G C -0.713 174.156 174.900 -0.052 0.000 1.209 93 G CA -0.588 44.483 45.100 -0.049 0.000 0.835 93 G HN 0.574 nan 8.290 nan 0.000 0.534 94 L N 2.106 123.292 121.223 -0.063 0.000 2.312 94 L HA 0.548 4.886 4.340 -0.004 0.000 0.281 94 L C 1.281 178.111 176.870 -0.066 0.000 1.070 94 L CA 0.387 55.194 54.840 -0.054 0.000 0.805 94 L CB 0.946 42.977 42.059 -0.047 0.000 1.174 94 L HN 1.030 nan 8.230 nan 0.000 0.434 95 G N 2.210 110.974 108.800 -0.061 0.000 2.569 95 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.259 95 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.259 95 G C 0.660 175.516 174.900 -0.073 0.000 1.263 95 G CA 0.285 45.346 45.100 -0.065 0.000 0.928 95 G HN 0.808 nan 8.290 nan 0.000 0.572 96 T N -2.847 111.665 114.554 -0.071 0.000 3.057 96 T HA 0.275 4.623 4.350 -0.004 0.000 0.254 96 T C 1.059 175.713 174.700 -0.077 0.000 1.094 96 T CA 1.614 63.672 62.100 -0.070 0.000 1.088 96 T CB 0.101 68.931 68.868 -0.064 0.000 0.934 96 T HN 1.036 nan 8.240 nan 0.000 0.497 97 D N 1.045 121.389 120.400 -0.094 0.000 2.720 97 D HA 0.444 5.081 4.640 -0.004 0.000 0.285 97 D C 0.160 176.370 176.300 -0.149 0.000 1.359 97 D CA -0.715 53.211 54.000 -0.124 0.000 0.818 97 D CB -0.217 40.504 40.800 -0.132 0.000 1.108 97 D HN 0.464 nan 8.370 nan 0.000 0.474 98 A N 0.794 123.532 122.820 -0.136 0.000 2.492 98 A HA 0.449 4.766 4.320 -0.004 0.000 0.254 98 A C 0.254 177.712 177.584 -0.210 0.000 1.091 98 A CA -0.067 51.850 52.037 -0.199 0.000 0.768 98 A CB 0.325 19.224 19.000 -0.168 0.000 1.028 98 A HN 0.292 nan 8.150 nan 0.000 0.498 99 K N 2.109 122.302 120.400 -0.346 0.000 2.532 99 K HA 0.653 4.971 4.320 -0.004 0.000 0.265 99 K C -1.964 174.360 176.600 -0.459 0.000 0.948 99 K CA -0.584 55.550 56.287 -0.253 0.000 0.842 99 K CB 1.245 33.624 32.500 -0.203 0.000 1.392 99 K HN 0.478 nan 8.250 nan 0.000 0.436 100 F N 3.772 123.721 119.950 -0.001 0.000 2.532 100 F HA 0.565 5.090 4.527 -0.003 0.000 0.321 100 F C 0.025 175.849 175.800 0.040 0.000 1.089 100 F CA -0.727 57.254 58.000 -0.032 0.000 0.926 100 F CB 1.666 40.632 39.000 -0.058 0.000 1.168 100 F HN 0.392 nan 8.300 nan 0.000 0.459 101 I N -0.749 119.948 120.570 0.211 0.000 2.969 101 I HA 0.539 4.707 4.170 -0.004 0.000 0.307 101 I C -0.481 175.734 176.117 0.165 0.000 1.149 101 I CA -1.159 60.243 61.300 0.171 0.000 1.008 101 I CB 2.189 40.255 38.000 0.110 0.000 1.232 101 I HN 0.597 nan 8.210 nan 0.000 0.435 102 N N 1.806 120.609 118.700 0.171 0.000 2.725 102 N HA -0.137 4.601 4.740 -0.004 0.000 0.249 102 N C -0.168 175.468 175.510 0.211 0.000 1.103 102 N CA 1.268 54.444 53.050 0.210 0.000 0.707 102 N CB -1.232 37.358 38.487 0.171 0.000 1.043 102 N HN 1.226 nan 8.380 nan 0.000 0.553 103 G N -2.134 106.737 108.800 0.117 0.000 2.548 103 G HA2 0.639 4.596 3.960 -0.004 0.000 0.301 103 G HA3 0.639 4.596 3.960 -0.004 0.000 0.301 103 G C -1.533 173.359 174.900 -0.014 0.000 1.349 103 G CA -0.209 44.898 45.100 0.012 0.000 0.792 103 G HN 0.088 nan 8.290 nan 0.000 0.481 104 S N -0.655 115.004 115.700 -0.069 0.000 2.526 104 S HA 0.659 5.126 4.470 -0.004 0.000 0.293 104 S C -0.621 173.925 174.600 -0.090 0.000 1.092 104 S CA -0.584 57.585 58.200 -0.051 0.000 0.980 104 S CB 1.625 64.825 63.200 0.001 0.000 1.048 104 S HN 0.534 nan 8.310 nan 0.000 0.483 105 L N 3.345 124.499 121.223 -0.115 0.000 2.265 105 L HA 0.497 4.834 4.340 -0.004 0.000 0.289 105 L C -0.891 175.935 176.870 -0.074 0.000 1.033 105 L CA -0.618 54.142 54.840 -0.134 0.000 0.814 105 L CB 0.594 42.525 42.059 -0.215 0.000 1.203 105 L HN 0.437 nan 8.230 nan 0.000 0.423 106 I N 5.310 125.844 120.570 -0.060 0.000 2.378 106 I HA 0.362 4.530 4.170 -0.004 0.000 0.291 106 I C 0.116 176.212 176.117 -0.034 0.000 0.992 106 I CA -0.418 60.861 61.300 -0.035 0.000 1.154 106 I CB 1.862 39.845 38.000 -0.028 0.000 1.315 106 I HN 0.495 nan 8.210 nan 0.000 0.448 107 I N 5.092 125.652 120.570 -0.018 0.000 2.412 107 I HA 0.196 4.363 4.170 -0.004 0.000 0.279 107 I C -0.229 175.887 176.117 -0.002 0.000 1.063 107 I CA -0.284 61.010 61.300 -0.011 0.000 1.193 107 I CB 0.871 38.873 38.000 0.002 0.000 1.370 107 I HN 0.412 nan 8.210 nan 0.000 0.479 108 D N 4.780 125.175 120.400 -0.008 0.000 2.373 108 D HA 0.226 4.863 4.640 -0.004 0.000 0.227 108 D C 1.063 177.366 176.300 0.005 0.000 1.091 108 D CA -0.277 53.723 54.000 -0.000 0.000 0.840 108 D CB 2.035 42.831 40.800 -0.006 0.000 1.060 108 D HN 0.624 nan 8.370 nan 0.000 0.502 109 G N 2.329 111.140 108.800 0.019 0.000 2.956 109 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.207 109 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.207 109 G C 1.301 176.222 174.900 0.035 0.000 1.162 109 G CA 0.343 45.463 45.100 0.033 0.000 0.796 109 G HN 0.526 nan 8.290 nan 0.000 0.527 110 T N 0.880 115.446 114.554 0.021 0.000 2.929 110 T HA -0.127 4.221 4.350 -0.004 0.000 0.271 110 T C 1.656 176.366 174.700 0.017 0.000 1.085 110 T CA 1.685 63.795 62.100 0.018 0.000 1.125 110 T CB -0.167 68.706 68.868 0.008 0.000 0.874 110 T HN 0.525 nan 8.240 nan 0.000 0.494 111 D N -1.200 119.208 120.400 0.013 0.000 2.462 111 D HA 0.306 4.944 4.640 -0.004 0.000 0.221 111 D C 1.257 177.567 176.300 0.018 0.000 1.173 111 D CA 0.495 54.501 54.000 0.011 0.000 0.831 111 D CB -0.409 40.391 40.800 0.000 0.000 1.001 111 D HN 0.397 nan 8.370 nan 0.000 0.499 112 G N 0.041 108.860 108.800 0.031 0.000 2.175 112 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.244 112 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.244 112 G C 0.482 175.393 174.900 0.017 0.000 0.982 112 G CA 0.128 45.255 45.100 0.045 0.000 0.641 112 G HN 0.418 nan 8.290 nan 0.000 0.527 113 T N 2.559 117.111 114.554 -0.003 0.000 2.891 113 T HA 0.395 4.742 4.350 -0.004 0.000 0.296 113 T C 0.466 175.111 174.700 -0.092 0.000 1.025 113 T CA 1.099 63.181 62.100 -0.030 0.000 1.149 113 T CB 0.271 69.126 68.868 -0.022 0.000 1.007 113 T HN 1.066 nan 8.240 nan 0.000 0.528 114 N N 2.040 120.666 118.700 -0.123 0.000 3.185 114 N HA 0.187 4.925 4.740 -0.004 0.000 0.238 114 N C -1.081 174.383 175.510 -0.077 0.000 1.451 114 N CA -0.843 52.056 53.050 -0.252 0.000 0.888 114 N CB 0.750 38.842 38.487 -0.658 0.000 1.413 114 N HN 0.436 nan 8.380 nan 0.000 0.511 115 N N -0.850 117.855 118.700 0.009 0.000 2.648 115 N HA -0.149 4.589 4.740 -0.004 0.000 0.265 115 N C -2.019 173.551 175.510 0.100 0.000 1.100 115 N CA 0.545 53.655 53.050 0.100 0.000 0.715 115 N CB -1.053 37.471 38.487 0.061 0.000 0.881 115 N HN 0.509 nan 8.380 nan 0.000 0.548 116 V N 3.290 123.278 119.914 0.124 0.000 2.656 116 V HA 0.607 4.725 4.120 -0.004 0.000 0.307 116 V C 0.558 176.744 176.094 0.154 0.000 1.051 116 V CA -0.693 61.673 62.300 0.111 0.000 0.893 116 V CB 1.987 33.850 31.823 0.066 0.000 0.999 116 V HN 0.288 nan 8.190 nan 0.000 0.426 117 I N 5.317 125.969 120.570 0.138 0.000 2.418 117 I HA 0.470 4.638 4.170 -0.004 0.000 0.287 117 I C -1.067 175.062 176.117 0.020 0.000 1.008 117 I CA -0.514 60.862 61.300 0.126 0.000 1.104 117 I CB 1.817 39.938 38.000 0.200 0.000 1.264 117 I HN 0.318 nan 8.210 nan 0.000 0.438 118 I N 6.686 127.218 120.570 -0.064 0.000 2.355 118 I HA 0.493 4.660 4.170 -0.004 0.000 0.288 118 I C -0.158 175.847 176.117 -0.187 0.000 0.999 118 I CA -0.389 60.866 61.300 -0.075 0.000 1.163 118 I CB 1.298 39.258 38.000 -0.068 0.000 1.316 118 I HN 0.637 nan 8.210 nan 0.000 0.454 119 R N 4.557 124.972 120.500 -0.141 0.000 2.651 119 R HA 0.308 4.646 4.340 -0.004 0.000 0.278 119 R C -0.060 176.183 176.300 -0.094 0.000 1.010 119 R CA -0.583 55.394 56.100 -0.204 0.000 0.896 119 R CB 1.162 31.285 30.300 -0.295 0.000 1.211 119 R HN 0.583 nan 8.270 nan 0.000 0.456 120 N N 0.972 119.624 118.700 -0.079 0.000 2.727 120 N HA -0.180 4.558 4.740 -0.004 0.000 0.249 120 N C -1.350 174.149 175.510 -0.018 0.000 1.048 120 N CA 1.320 54.344 53.050 -0.043 0.000 0.714 120 N CB -0.647 37.795 38.487 -0.074 0.000 0.959 120 N HN 0.345 nan 8.380 nan 0.000 0.544 121 V N -2.713 117.209 119.914 0.014 0.000 2.962 121 V HA 0.690 4.808 4.120 -0.004 0.000 0.313 121 V C -0.371 175.793 176.094 0.117 0.000 1.099 121 V CA -1.196 61.148 62.300 0.072 0.000 0.971 121 V CB 1.915 33.852 31.823 0.190 0.000 1.028 121 V HN 0.155 nan 8.190 nan 0.000 0.430 122 Y N 3.154 123.452 120.300 -0.003 0.000 2.341 122 Y HA 0.802 5.350 4.550 -0.003 0.000 0.337 122 Y C -0.458 175.483 175.900 0.068 0.000 1.014 122 Y CA -0.874 57.223 58.100 -0.004 0.000 1.111 122 Y CB 1.574 40.011 38.460 -0.039 0.000 1.194 122 Y HN 0.708 nan 8.280 nan 0.000 0.462 123 I N 6.651 127.226 120.570 0.008 0.000 2.410 123 I HA 0.216 4.384 4.170 -0.004 0.000 0.286 123 I C -0.756 175.350 176.117 -0.019 0.000 1.009 123 I CA -0.743 60.622 61.300 0.108 0.000 1.111 123 I CB 1.805 39.808 38.000 0.006 0.000 1.262 123 I HN 0.589 nan 8.210 nan 0.000 0.443 124 Q N 5.088 125.015 119.800 0.212 0.000 2.286 124 Q HA 0.265 4.603 4.340 -0.004 0.000 0.257 124 Q C -0.022 176.042 176.000 0.107 0.000 0.941 124 Q CA -0.609 55.311 55.803 0.195 0.000 0.912 124 Q CB 1.216 30.150 28.738 0.327 0.000 1.192 124 Q HN 0.732 nan 8.270 nan 0.000 0.410 125 T N 2.893 117.471 114.554 0.040 0.000 2.928 125 T HA 0.254 4.601 4.350 -0.004 0.000 0.305 125 T C -2.184 172.632 174.700 0.193 0.000 1.035 125 T CA -1.248 60.885 62.100 0.054 0.000 1.145 125 T CB 0.487 69.325 68.868 -0.051 0.000 0.963 125 T HN 0.472 nan 8.240 nan 0.000 0.545 126 P HA 0.331 nan 4.420 nan 0.000 0.274 126 P C -0.602 176.849 177.300 0.252 0.000 1.231 126 P CA -0.696 62.535 63.100 0.219 0.000 0.790 126 P CB 0.670 32.473 31.700 0.172 0.000 0.951 127 I N 2.296 122.964 120.570 0.164 0.000 2.330 127 I HA 0.140 4.308 4.170 -0.004 0.000 0.289 127 I C 0.551 176.730 176.117 0.104 0.000 1.001 127 I CA -0.430 60.870 61.300 -0.000 0.000 1.193 127 I CB 0.742 38.675 38.000 -0.112 0.000 1.345 127 I HN 0.322 nan 8.210 nan 0.000 0.461 128 D N 6.300 126.754 120.400 0.090 0.000 2.346 128 D HA 0.026 4.664 4.640 -0.004 0.000 0.260 128 D C 1.267 177.609 176.300 0.070 0.000 1.252 128 D CA -0.131 53.986 54.000 0.196 0.000 0.895 128 D CB 1.347 42.219 40.800 0.120 0.000 1.097 128 D HN 0.411 nan 8.370 nan 0.000 0.489 129 V N 1.733 121.751 119.914 0.172 0.000 3.141 129 V HA 0.042 4.159 4.120 -0.004 0.000 0.265 129 V C 0.745 176.929 176.094 0.149 0.000 1.126 129 V CA 0.991 63.384 62.300 0.156 0.000 1.141 129 V CB -0.563 31.390 31.823 0.217 0.000 0.743 129 V HN 0.613 nan 8.190 nan 0.000 0.492 130 E N 0.756 121.061 120.200 0.176 0.000 3.284 130 E HA 0.375 4.723 4.350 -0.004 0.000 0.277 130 E C -2.870 173.838 176.600 0.180 0.000 1.218 130 E CA -1.894 54.626 56.400 0.199 0.000 0.925 130 E CB 1.228 31.106 29.700 0.296 0.000 1.409 130 E HN 0.367 nan 8.360 nan 0.000 0.388 131 P HA -0.048 nan 4.420 nan 0.000 0.267 131 P C -0.947 176.520 177.300 0.278 0.000 1.200 131 P CA 0.317 63.393 63.100 -0.039 0.000 0.772 131 P CB 0.316 31.776 31.700 -0.399 0.000 0.855 132 H N 1.246 120.425 119.070 0.181 0.000 2.458 132 H HA 0.301 4.853 4.556 -0.007 0.000 0.330 132 H C -0.979 174.471 175.328 0.203 0.000 1.111 132 H CA -0.744 55.418 56.048 0.189 0.000 1.245 132 H CB 0.262 29.994 29.762 -0.051 0.000 1.456 132 H HN 0.368 nan 8.280 nan 0.000 0.488 133 Y N 2.023 122.345 120.300 0.036 0.000 2.319 133 Y HA 0.144 4.690 4.550 -0.006 0.000 0.328 133 Y C -0.199 175.586 175.900 -0.192 0.000 1.133 133 Y CA -0.098 57.790 58.100 -0.352 0.000 1.265 133 Y CB 0.788 38.816 38.460 -0.719 0.000 1.218 133 Y HN 0.596 nan 8.280 nan 0.000 0.508 134 E N 4.458 124.319 120.200 -0.566 0.000 2.145 134 E HA 0.223 4.571 4.350 -0.004 0.000 0.270 134 E C -0.491 175.967 176.600 -0.237 0.000 0.906 134 E CA -0.700 55.543 56.400 -0.261 0.000 0.761 134 E CB 1.170 30.727 29.700 -0.239 0.000 1.116 134 E HN 0.652 nan 8.360 nan 0.000 0.408 135 K N 0.935 121.335 120.400 0.001 0.000 2.366 135 K HA 0.308 4.626 4.320 -0.004 0.000 0.279 135 K C 1.069 177.657 176.600 -0.020 0.000 1.098 135 K CA 0.516 56.836 56.287 0.056 0.000 1.087 135 K CB -0.870 31.655 32.500 0.042 0.000 0.901 135 K HN 0.784 nan 8.250 nan 0.000 0.463 136 G N -0.443 108.341 108.800 -0.026 0.000 2.179 136 G HA2 -0.088 3.870 3.960 -0.004 0.000 0.220 136 G HA3 -0.088 3.870 3.960 -0.004 0.000 0.220 136 G C 0.694 175.534 174.900 -0.101 0.000 0.990 136 G CA 1.013 46.084 45.100 -0.048 0.000 0.646 136 G HN 1.464 nan 8.290 nan 0.000 0.517 137 D N -0.913 119.364 120.400 -0.205 0.000 2.399 137 D HA 0.610 5.248 4.640 -0.004 0.000 0.269 137 D C 2.180 178.264 176.300 -0.360 0.000 1.105 137 D CA 1.660 55.525 54.000 -0.226 0.000 0.844 137 D CB 0.110 40.794 40.800 -0.194 0.000 1.372 137 D HN 2.175 nan 8.370 nan 0.000 0.517 138 G N -0.536 107.823 108.800 -0.735 0.000 2.508 138 G HA2 -0.086 3.872 3.960 -0.004 0.000 0.220 138 G HA3 -0.086 3.872 3.960 -0.004 0.000 0.220 138 G C -0.637 173.595 174.900 -1.114 0.000 1.287 138 G CA -0.418 44.043 45.100 -1.066 0.000 0.916 138 G HN 0.673 nan 8.290 nan 0.000 0.574 139 W N 1.256 122.285 121.300 -0.451 0.000 2.253 139 W HA 0.570 5.231 4.660 0.002 0.000 0.322 139 W C 0.344 176.627 176.519 -0.393 0.000 1.342 139 W CA -0.051 57.099 57.345 -0.325 0.000 1.218 139 W CB 0.616 29.997 29.460 -0.130 0.000 1.205 139 W HN 0.581 nan 8.180 nan 0.000 0.551 140 N N 1.983 120.529 118.700 -0.255 0.000 2.296 140 N HA 0.601 5.339 4.740 -0.004 0.000 0.294 140 N C -0.825 174.408 175.510 -0.462 0.000 1.033 140 N CA -0.670 52.139 53.050 -0.402 0.000 0.839 140 N CB 1.632 39.803 38.487 -0.527 0.000 1.395 140 N HN 0.413 nan 8.380 nan 0.000 0.479 141 A N 0.708 123.380 122.820 -0.246 0.000 2.302 141 A HA 0.397 4.714 4.320 -0.004 0.000 0.285 141 A C 0.869 178.380 177.584 -0.121 0.000 1.105 141 A CA -0.124 51.816 52.037 -0.161 0.000 0.816 141 A CB 0.730 19.677 19.000 -0.087 0.000 1.067 141 A HN 0.795 nan 8.150 nan 0.000 0.489 142 E N 0.121 120.167 120.200 -0.255 0.000 2.290 142 E HA 0.109 4.456 4.350 -0.004 0.000 0.197 142 E C -0.592 175.620 176.600 -0.646 0.000 0.948 142 E CA 0.287 56.358 56.400 -0.549 0.000 0.895 142 E CB 0.063 29.187 29.700 -0.961 0.000 0.865 142 E HN 0.710 nan 8.360 nan 0.000 0.486 143 W N 2.259 123.603 121.300 0.073 0.000 2.469 143 W HA 0.374 5.035 4.660 0.002 0.000 0.320 143 W C -0.226 176.316 176.519 0.039 0.000 1.086 143 W CA -1.135 56.223 57.345 0.021 0.000 1.211 143 W CB 0.688 30.124 29.460 -0.040 0.000 1.298 143 W HN -0.071 nan 8.180 nan 0.000 0.525 144 D N 0.608 121.149 120.400 0.234 0.000 2.549 144 D HA 0.570 5.208 4.640 -0.004 0.000 0.270 144 D C 0.742 177.089 176.300 0.078 0.000 1.181 144 D CA -0.701 53.371 54.000 0.120 0.000 1.070 144 D CB 0.556 41.394 40.800 0.065 0.000 1.154 144 D HN 0.324 nan 8.370 nan 0.000 0.602 145 A N -0.730 122.085 122.820 -0.009 0.000 1.935 145 A HA 0.199 4.517 4.320 -0.004 0.000 0.214 145 A C 0.944 178.497 177.584 -0.051 0.000 1.178 145 A CA 0.707 52.720 52.037 -0.040 0.000 0.640 145 A CB -0.345 18.590 19.000 -0.108 0.000 0.825 145 A HN 0.584 nan 8.150 nan 0.000 0.447 146 M N -0.531 119.041 119.600 -0.047 0.000 2.371 146 M HA 0.430 4.908 4.480 -0.004 0.000 0.287 146 M C -2.450 173.842 176.300 -0.014 0.000 1.149 146 M CA -0.638 54.636 55.300 -0.045 0.000 0.929 146 M CB 1.973 34.533 32.600 -0.066 0.000 1.683 146 M HN 0.161 nan 8.290 nan 0.000 0.470 147 N N 4.687 123.385 118.700 -0.004 0.000 2.430 147 N HA 0.551 5.289 4.740 -0.004 0.000 0.290 147 N C -2.025 173.491 175.510 0.010 0.000 1.063 147 N CA -0.298 52.760 53.050 0.013 0.000 0.883 147 N CB 1.832 40.336 38.487 0.029 0.000 1.465 147 N HN 0.746 nan 8.380 nan 0.000 0.493 148 I N 1.969 122.549 120.570 0.018 0.000 2.328 148 I HA 0.315 4.482 4.170 -0.004 0.000 0.287 148 I C 0.524 176.656 176.117 0.024 0.000 1.012 148 I CA -0.247 61.067 61.300 0.023 0.000 1.195 148 I CB 1.709 39.730 38.000 0.036 0.000 1.350 148 I HN 0.333 nan 8.210 nan 0.000 0.464 149 T N 3.595 118.161 114.554 0.020 0.000 2.696 149 T HA 0.306 4.654 4.350 -0.004 0.000 0.291 149 T C -0.338 174.373 174.700 0.019 0.000 1.095 149 T CA -0.531 61.578 62.100 0.014 0.000 1.026 149 T CB 0.959 69.828 68.868 0.001 0.000 1.390 149 T HN 0.638 nan 8.240 nan 0.000 0.513 150 N N 0.931 119.637 118.700 0.011 0.000 2.699 150 N HA -0.214 4.524 4.740 -0.004 0.000 0.256 150 N C 0.849 176.383 175.510 0.039 0.000 0.993 150 N CA 1.761 54.820 53.050 0.015 0.000 0.759 150 N CB -1.538 36.955 38.487 0.010 0.000 0.906 150 N HN 1.432 nan 8.380 nan 0.000 0.541 151 G N -2.332 106.499 108.800 0.052 0.000 2.159 151 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.256 151 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.256 151 G C 0.362 175.364 174.900 0.170 0.000 0.977 151 G CA 0.840 46.000 45.100 0.101 0.000 0.652 151 G HN 1.186 nan 8.290 nan 0.000 0.531 152 A N 0.284 123.170 122.820 0.110 0.000 2.498 152 A HA 0.618 4.935 4.320 -0.004 0.000 0.239 152 A C 0.375 178.060 177.584 0.168 0.000 1.068 152 A CA 1.154 53.240 52.037 0.083 0.000 0.766 152 A CB 0.059 19.082 19.000 0.040 0.000 1.003 152 A HN 2.085 nan 8.150 nan 0.000 0.497 153 H N -1.986 117.177 119.070 0.155 0.000 3.016 153 H HA 0.655 5.209 4.556 -0.004 0.000 0.362 153 H C -0.540 174.956 175.328 0.280 0.000 1.233 153 H CA -0.730 55.436 56.048 0.197 0.000 1.124 153 H CB 0.588 30.517 29.762 0.277 0.000 1.850 153 H HN 0.756 nan 8.280 nan 0.000 0.549 154 H N -0.289 119.024 119.070 0.404 0.000 3.006 154 H HA -0.073 4.481 4.556 -0.003 0.000 0.340 154 H C -1.285 174.167 175.328 0.208 0.000 1.118 154 H CA 0.752 56.988 56.048 0.314 0.000 1.110 154 H CB -1.382 28.550 29.762 0.284 0.000 1.608 154 H HN 0.515 nan 8.280 nan 0.000 0.395 155 V N 2.586 122.661 119.914 0.268 0.000 2.588 155 V HA 0.294 4.412 4.120 -0.004 0.000 0.304 155 V C -0.262 176.021 176.094 0.314 0.000 1.042 155 V CA -0.794 61.648 62.300 0.237 0.000 0.877 155 V CB 2.574 34.491 31.823 0.155 0.000 0.996 155 V HN 0.511 nan 8.190 nan 0.000 0.425 156 W N 7.065 128.411 121.300 0.077 0.000 2.475 156 W HA 0.710 5.368 4.660 -0.004 0.000 0.320 156 W C -1.385 175.139 176.519 0.009 0.000 1.022 156 W CA -1.338 56.033 57.345 0.044 0.000 1.240 156 W CB 1.245 30.734 29.460 0.049 0.000 1.328 156 W HN 0.292 nan 8.180 nan 0.000 0.439 157 I N 5.924 126.432 120.570 -0.105 0.000 2.328 157 I HA 0.200 4.368 4.170 -0.004 0.000 0.287 157 I C -0.545 175.246 176.117 -0.545 0.000 1.012 157 I CA -0.553 60.574 61.300 -0.290 0.000 1.195 157 I CB 0.849 38.769 38.000 -0.134 0.000 1.350 157 I HN 0.421 nan 8.210 nan 0.000 0.464 158 D N 5.243 125.196 120.400 -0.746 0.000 2.780 158 D HA 0.345 4.982 4.640 -0.004 0.000 0.242 158 D C 0.032 176.102 176.300 -0.383 0.000 1.135 158 D CA -0.091 53.477 54.000 -0.719 0.000 0.859 158 D CB 0.940 40.986 40.800 -1.257 0.000 1.530 158 D HN 0.457 nan 8.370 nan 0.000 0.493 159 H N 1.047 119.931 119.070 -0.311 0.000 2.626 159 H HA -0.127 4.427 4.556 -0.004 0.000 0.317 159 H C -0.915 174.293 175.328 -0.200 0.000 1.140 159 H CA 0.553 56.467 56.048 -0.223 0.000 1.134 159 H CB -1.289 28.366 29.762 -0.178 0.000 1.486 159 H HN 0.076 nan 8.280 nan 0.000 0.417 160 V N 0.860 120.680 119.914 -0.157 0.000 2.667 160 V HA 0.400 4.518 4.120 -0.004 0.000 0.308 160 V C 0.769 176.754 176.094 -0.182 0.000 1.048 160 V CA -0.366 61.850 62.300 -0.140 0.000 0.928 160 V CB 2.421 34.146 31.823 -0.163 0.000 1.004 160 V HN 0.331 nan 8.190 nan 0.000 0.444 161 T N 5.360 119.799 114.554 -0.193 0.000 2.824 161 T HA 0.669 5.017 4.350 -0.004 0.000 0.282 161 T C -0.600 173.803 174.700 -0.496 0.000 0.993 161 T CA -0.150 61.758 62.100 -0.320 0.000 0.967 161 T CB 0.919 69.620 68.868 -0.279 0.000 0.960 161 T HN 0.380 nan 8.240 nan 0.000 0.441 162 I N 2.525 122.824 120.570 -0.452 0.000 2.436 162 I HA 0.644 4.812 4.170 -0.004 0.000 0.289 162 I C -0.122 175.737 176.117 -0.431 0.000 1.010 162 I CA -0.563 60.475 61.300 -0.438 0.000 1.098 162 I CB 1.912 39.727 38.000 -0.308 0.000 1.266 162 I HN 0.549 nan 8.210 nan 0.000 0.434 163 S N 3.201 118.644 115.700 -0.429 0.000 2.550 163 S HA 0.303 4.771 4.470 -0.004 0.000 0.270 163 S C -0.134 174.398 174.600 -0.113 0.000 1.145 163 S CA -0.574 57.474 58.200 -0.252 0.000 0.852 163 S CB 1.771 64.855 63.200 -0.193 0.000 1.119 163 S HN 0.609 nan 8.310 nan 0.000 0.465 164 D N 2.000 122.362 120.400 -0.064 0.000 2.310 164 D HA 0.167 4.805 4.640 -0.004 0.000 0.212 164 D C 1.650 178.056 176.300 0.177 0.000 0.965 164 D CA 1.599 55.593 54.000 -0.009 0.000 0.879 164 D CB -0.586 40.198 40.800 -0.027 0.000 0.921 164 D HN 0.888 nan 8.370 nan 0.000 0.510 165 G N 1.555 110.460 108.800 0.175 0.000 2.690 165 G HA2 -0.460 3.498 3.960 -0.004 0.000 0.334 165 G HA3 -0.460 3.498 3.960 -0.004 0.000 0.334 165 G C 1.103 176.133 174.900 0.217 0.000 1.250 165 G CA 0.626 45.869 45.100 0.238 0.000 0.994 165 G HN 0.287 nan 8.290 nan 0.000 0.549 166 N N 0.479 119.306 118.700 0.212 0.000 2.519 166 N HA -0.003 4.735 4.740 -0.004 0.000 0.186 166 N C 0.573 176.226 175.510 0.239 0.000 1.062 166 N CA 1.163 54.319 53.050 0.177 0.000 0.910 166 N CB 0.057 38.629 38.487 0.141 0.000 0.958 166 N HN 0.422 nan 8.380 nan 0.000 0.445 167 F N 1.602 121.650 119.950 0.163 0.000 2.676 167 F HA 0.159 4.684 4.527 -0.003 0.000 0.371 167 F C -0.038 175.910 175.800 0.247 0.000 1.141 167 F CA -0.938 57.165 58.000 0.171 0.000 1.133 167 F CB 0.664 39.772 39.000 0.181 0.000 1.376 167 F HN -0.213 nan 8.300 nan 0.000 0.491 168 T N -0.039 114.815 114.554 0.500 0.000 2.918 168 T HA 0.179 4.527 4.350 -0.004 0.000 0.283 168 T C 0.784 175.590 174.700 0.176 0.000 1.001 168 T CA -0.714 61.613 62.100 0.378 0.000 1.041 168 T CB 1.428 70.447 68.868 0.250 0.000 1.028 168 T HN 0.378 nan 8.240 nan 0.000 0.511 169 D N 0.818 121.158 120.400 -0.099 0.000 2.265 169 D HA -0.123 4.515 4.640 -0.004 0.000 0.208 169 D C 1.797 177.834 176.300 -0.439 0.000 0.977 169 D CA 1.169 54.769 54.000 -0.667 0.000 0.871 169 D CB -0.192 40.273 40.800 -0.559 0.000 0.925 169 D HN 0.803 nan 8.370 nan 0.000 0.485 170 D N -0.322 119.938 120.400 -0.234 0.000 2.348 170 D HA -0.140 4.498 4.640 -0.004 0.000 0.216 170 D C 1.478 177.758 176.300 -0.032 0.000 0.970 170 D CA 0.341 54.273 54.000 -0.115 0.000 0.889 170 D CB -0.309 40.429 40.800 -0.102 0.000 0.912 170 D HN 0.288 nan 8.370 nan 0.000 0.524 171 M N -0.405 119.187 119.600 -0.014 0.000 2.428 171 M HA 0.083 4.560 4.480 -0.004 0.000 0.239 171 M C -0.371 176.063 176.300 0.222 0.000 1.121 171 M CA -0.296 55.000 55.300 -0.008 0.000 1.019 171 M CB 0.207 32.651 32.600 -0.260 0.000 1.485 171 M HN -0.201 nan 8.290 nan 0.000 0.484 172 Y N 0.629 121.088 120.300 0.264 0.000 2.480 172 Y HA 0.094 4.642 4.550 -0.003 0.000 0.338 172 Y C 1.109 177.109 175.900 0.166 0.000 1.220 172 Y CA -0.144 58.113 58.100 0.262 0.000 1.430 172 Y CB 0.210 38.767 38.460 0.161 0.000 1.311 172 Y HN -0.038 nan 8.280 nan 0.000 0.575 173 T N 0.594 115.354 114.554 0.343 0.000 2.892 173 T HA 0.642 4.990 4.350 -0.004 0.000 0.280 173 T C -0.460 174.325 174.700 0.143 0.000 1.004 173 T CA -0.299 61.909 62.100 0.181 0.000 0.950 173 T CB 0.771 69.709 68.868 0.115 0.000 1.309 173 T HN 0.731 nan 8.240 nan 0.000 0.592 174 T N 0.015 114.602 114.554 0.055 0.000 2.893 174 T HA 0.686 5.034 4.350 -0.004 0.000 0.291 174 T C -1.066 173.583 174.700 -0.084 0.000 1.028 174 T CA -0.924 61.205 62.100 0.049 0.000 0.995 174 T CB 1.647 70.565 68.868 0.085 0.000 1.051 174 T HN 0.640 nan 8.240 nan 0.000 0.470 175 K N 1.242 121.601 120.400 -0.069 0.000 2.482 175 K HA 0.384 4.702 4.320 -0.004 0.000 0.251 175 K C -0.860 175.879 176.600 0.232 0.000 0.936 175 K CA -0.549 55.643 56.287 -0.159 0.000 0.791 175 K CB 1.000 33.012 32.500 -0.813 0.000 1.213 175 K HN 0.745 nan 8.250 nan 0.000 0.428 176 D N 2.982 123.464 120.400 0.137 0.000 2.811 176 D HA -0.198 4.440 4.640 -0.004 0.000 0.231 176 D C 0.579 176.965 176.300 0.143 0.000 1.157 176 D CA 1.824 55.913 54.000 0.149 0.000 0.716 176 D CB -1.230 39.694 40.800 0.205 0.000 1.077 176 D HN 1.098 nan 8.370 nan 0.000 0.428 177 G N -0.999 107.881 108.800 0.134 0.000 2.143 177 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.249 177 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.249 177 G C -0.074 174.927 174.900 0.168 0.000 0.981 177 G CA 0.544 45.714 45.100 0.117 0.000 0.665 177 G HN 0.405 nan 8.290 nan 0.000 0.528 178 E N 0.152 120.526 120.200 0.290 0.000 2.288 178 E HA 0.484 4.832 4.350 -0.004 0.000 0.268 178 E C -0.123 176.718 176.600 0.402 0.000 0.885 178 E CA -0.570 56.037 56.400 0.344 0.000 0.767 178 E CB 1.144 31.082 29.700 0.398 0.000 1.220 178 E HN 0.075 nan 8.360 nan 0.000 0.427 179 T N 1.886 116.618 114.554 0.296 0.000 2.831 179 T HA -0.045 4.302 4.350 -0.004 0.000 0.291 179 T C 0.106 174.956 174.700 0.249 0.000 0.981 179 T CA 0.437 62.673 62.100 0.228 0.000 1.174 179 T CB -0.374 68.598 68.868 0.174 0.000 0.929 179 T HN 0.298 nan 8.240 nan 0.000 0.532 180 Y N 4.639 124.857 120.300 -0.136 0.000 2.570 180 Y HA 0.267 4.815 4.550 -0.005 0.000 0.336 180 Y C 0.278 175.774 175.900 -0.672 0.000 1.284 180 Y CA -1.006 56.812 58.100 -0.469 0.000 1.761 180 Y CB -0.055 38.118 38.460 -0.478 0.000 1.724 180 Y HN 0.348 nan 8.280 nan 0.000 0.455 181 V N 5.910 125.449 119.914 -0.625 0.000 2.450 181 V HA -0.119 3.999 4.120 -0.004 0.000 0.281 181 V C 0.528 176.135 176.094 -0.812 0.000 1.019 181 V CA 0.823 62.542 62.300 -0.968 0.000 1.062 181 V CB 0.951 32.552 31.823 -0.370 0.000 0.979 181 V HN 0.763 nan 8.190 nan 0.000 0.477 182 Q N 2.405 121.683 119.800 -0.871 0.000 2.217 182 Q HA 0.236 4.573 4.340 -0.004 0.000 0.217 182 Q C -0.128 175.723 176.000 -0.248 0.000 0.844 182 Q CA 0.035 55.529 55.803 -0.514 0.000 0.957 182 Q CB 0.665 29.074 28.738 -0.549 0.000 1.127 182 Q HN 0.858 nan 8.270 nan 0.000 0.503 183 H N 0.719 119.809 119.070 0.033 0.000 2.472 183 H HA 0.115 4.668 4.556 -0.004 0.000 0.338 183 H C -0.028 175.355 175.328 0.093 0.000 1.133 183 H CA -0.791 55.331 56.048 0.124 0.000 1.216 183 H CB 1.412 31.293 29.762 0.199 0.000 1.497 183 H HN 0.147 nan 8.280 nan 0.000 0.500 184 D N 1.958 122.520 120.400 0.271 0.000 2.625 184 D HA 0.187 4.825 4.640 -0.004 0.000 0.213 184 D C 0.808 177.273 176.300 0.275 0.000 1.271 184 D CA -0.460 53.642 54.000 0.169 0.000 1.161 184 D CB -0.153 40.700 40.800 0.088 0.000 1.173 184 D HN 0.591 nan 8.370 nan 0.000 0.549 185 G N -1.336 107.584 108.800 0.199 0.000 2.616 185 G HA2 0.452 4.410 3.960 -0.004 0.000 0.268 185 G HA3 0.452 4.410 3.960 -0.004 0.000 0.268 185 G C 0.337 175.269 174.900 0.052 0.000 1.213 185 G CA 0.306 45.527 45.100 0.201 0.000 0.926 185 G HN 0.584 nan 8.290 nan 0.000 0.523 186 A N -0.513 122.216 122.820 -0.151 0.000 1.963 186 A HA 0.527 4.845 4.320 -0.004 0.000 0.211 186 A C 0.448 177.934 177.584 -0.162 0.000 1.380 186 A CA 0.747 52.548 52.037 -0.393 0.000 0.690 186 A CB -0.191 18.448 19.000 -0.601 0.000 1.060 186 A HN 0.928 nan 8.150 nan 0.000 0.498 187 L N 1.366 122.538 121.223 -0.085 0.000 2.404 187 L HA 0.632 4.970 4.340 -0.004 0.000 0.272 187 L C -2.339 174.536 176.870 0.010 0.000 0.980 187 L CA -0.533 54.287 54.840 -0.035 0.000 0.836 187 L CB 1.563 43.605 42.059 -0.028 0.000 1.238 187 L HN 0.241 nan 8.230 nan 0.000 0.408 188 D N 5.413 125.825 120.400 0.020 0.000 2.350 188 D HA 0.669 5.307 4.640 -0.004 0.000 0.245 188 D C -0.741 175.582 176.300 0.039 0.000 1.036 188 D CA 0.038 54.062 54.000 0.040 0.000 0.848 188 D CB 2.212 43.041 40.800 0.050 0.000 1.307 188 D HN 0.436 nan 8.370 nan 0.000 0.469 189 I N 2.449 123.047 120.570 0.047 0.000 2.468 189 I HA 0.381 4.549 4.170 -0.004 0.000 0.285 189 I C -0.279 175.863 176.117 0.042 0.000 1.039 189 I CA -0.669 60.656 61.300 0.042 0.000 1.074 189 I CB 1.115 39.142 38.000 0.046 0.000 1.228 189 I HN 0.393 nan 8.210 nan 0.000 0.436 190 K N 4.358 124.778 120.400 0.033 0.000 2.428 190 K HA 0.606 4.923 4.320 -0.004 0.000 0.279 190 K C -0.859 175.746 176.600 0.010 0.000 1.041 190 K CA -1.135 55.172 56.287 0.032 0.000 0.887 190 K CB 1.121 33.653 32.500 0.052 0.000 1.535 190 K HN 0.367 nan 8.250 nan 0.000 0.417 191 R N 0.103 120.602 120.500 -0.001 0.000 3.022 191 R HA -0.213 4.125 4.340 -0.004 0.000 0.248 191 R C 0.540 176.827 176.300 -0.021 0.000 0.874 191 R CA 0.719 56.806 56.100 -0.022 0.000 0.626 191 R CB -2.365 27.922 30.300 -0.022 0.000 1.255 191 R HN 1.210 nan 8.270 nan 0.000 0.496 192 G N -0.395 108.381 108.800 -0.041 0.000 2.168 192 G HA2 -0.390 3.568 3.960 -0.004 0.000 0.263 192 G HA3 -0.390 3.568 3.960 -0.004 0.000 0.263 192 G C 0.299 175.197 174.900 -0.002 0.000 0.977 192 G CA 0.518 45.598 45.100 -0.034 0.000 0.659 192 G HN 0.554 nan 8.290 nan 0.000 0.533 193 S N -0.010 115.694 115.700 0.007 0.000 2.589 193 S HA 0.540 5.007 4.470 -0.004 0.000 0.265 193 S C 0.107 174.704 174.600 -0.005 0.000 1.342 193 S CA 0.389 58.613 58.200 0.040 0.000 1.005 193 S CB 1.538 64.763 63.200 0.041 0.000 0.909 193 S HN 0.531 nan 8.310 nan 0.000 0.555 194 D N -1.330 119.084 120.400 0.023 0.000 2.671 194 D HA 0.289 4.927 4.640 -0.004 0.000 0.273 194 D C -1.745 174.514 176.300 -0.068 0.000 1.264 194 D CA -0.527 53.379 54.000 -0.157 0.000 0.788 194 D CB 0.348 40.940 40.800 -0.347 0.000 1.324 194 D HN 0.454 nan 8.370 nan 0.000 0.424 195 Y N -1.234 119.091 120.300 0.042 0.000 2.970 195 Y HA -0.124 4.425 4.550 -0.002 0.000 0.164 195 Y C -0.509 175.444 175.900 0.087 0.000 1.661 195 Y CA 0.135 58.253 58.100 0.029 0.000 0.895 195 Y CB -1.547 36.681 38.460 -0.387 0.000 1.437 195 Y HN 0.107 nan 8.280 nan 0.000 0.371 196 V N 1.019 121.099 119.914 0.276 0.000 2.735 196 V HA 0.774 4.892 4.120 -0.004 0.000 0.310 196 V C 0.207 176.484 176.094 0.305 0.000 1.061 196 V CA -0.864 61.588 62.300 0.253 0.000 0.913 196 V CB 2.658 34.585 31.823 0.173 0.000 1.005 196 V HN 0.412 nan 8.190 nan 0.000 0.428 197 T N 4.997 119.725 114.554 0.289 0.000 2.879 197 T HA 0.653 5.000 4.350 -0.004 0.000 0.290 197 T C -0.630 174.213 174.700 0.239 0.000 0.993 197 T CA -0.161 62.102 62.100 0.271 0.000 0.975 197 T CB 1.055 70.062 68.868 0.231 0.000 0.981 197 T HN 0.424 nan 8.240 nan 0.000 0.439 198 I N 3.742 124.353 120.570 0.068 0.000 2.382 198 I HA 0.469 4.636 4.170 -0.004 0.000 0.285 198 I C 0.164 176.082 176.117 -0.330 0.000 1.007 198 I CA -0.538 60.719 61.300 -0.073 0.000 1.142 198 I CB 1.340 39.324 38.000 -0.027 0.000 1.289 198 I HN 0.653 nan 8.210 nan 0.000 0.453 199 S N 4.032 119.477 115.700 -0.425 0.000 2.570 199 S HA 0.465 4.933 4.470 -0.004 0.000 0.286 199 S C 0.068 174.310 174.600 -0.597 0.000 1.099 199 S CA -0.834 56.912 58.200 -0.757 0.000 0.913 199 S CB 1.803 64.410 63.200 -0.987 0.000 1.085 199 S HN 0.673 nan 8.310 nan 0.000 0.480 200 N N 0.283 118.619 118.700 -0.607 0.000 2.710 200 N HA -0.147 4.591 4.740 -0.004 0.000 0.249 200 N C -0.565 174.593 175.510 -0.587 0.000 1.059 200 N CA 1.231 53.898 53.050 -0.638 0.000 0.720 200 N CB -1.608 36.233 38.487 -1.077 0.000 0.983 200 N HN 0.629 nan 8.380 nan 0.000 0.544 201 S N -0.171 115.240 115.700 -0.481 0.000 2.704 201 S HA 0.777 5.245 4.470 -0.004 0.000 0.305 201 S C -0.076 174.257 174.600 -0.444 0.000 1.107 201 S CA -0.802 57.155 58.200 -0.404 0.000 0.993 201 S CB 2.504 65.482 63.200 -0.370 0.000 1.110 201 S HN 0.302 nan 8.310 nan 0.000 0.534 202 L N 1.635 122.628 121.223 -0.383 0.000 2.438 202 L HA 0.662 4.999 4.340 -0.004 0.000 0.270 202 L C -1.766 174.880 176.870 -0.375 0.000 0.972 202 L CA -0.250 54.350 54.840 -0.401 0.000 0.831 202 L CB 1.049 42.947 42.059 -0.268 0.000 1.273 202 L HN 0.644 nan 8.230 nan 0.000 0.405 203 I N 3.945 124.275 120.570 -0.399 0.000 2.389 203 I HA 0.416 4.584 4.170 -0.004 0.000 0.288 203 I C -1.220 174.775 176.117 -0.204 0.000 0.999 203 I CA -0.429 60.713 61.300 -0.265 0.000 1.129 203 I CB 1.845 39.767 38.000 -0.129 0.000 1.288 203 I HN 0.668 nan 8.210 nan 0.000 0.444 204 D N 5.891 126.170 120.400 -0.201 0.000 2.787 204 D HA 0.334 4.971 4.640 -0.004 0.000 0.246 204 D C -1.196 174.986 176.300 -0.195 0.000 1.150 204 D CA -0.012 53.892 54.000 -0.161 0.000 0.864 204 D CB 1.203 41.930 40.800 -0.123 0.000 1.481 204 D HN 0.473 nan 8.370 nan 0.000 0.509 205 Q N 1.546 121.179 119.800 -0.278 0.000 2.401 205 Q HA -0.250 4.088 4.340 -0.004 0.000 0.355 205 Q C -1.335 174.168 176.000 -0.827 0.000 1.355 205 Q CA 0.825 56.257 55.803 -0.619 0.000 0.971 205 Q CB -1.303 27.328 28.738 -0.178 0.000 1.102 205 Q HN 0.707 nan 8.270 nan 0.000 0.309 206 H N -0.984 117.335 119.070 -1.250 0.000 3.060 206 H HA 0.223 4.776 4.556 -0.004 0.000 0.330 206 H C -0.447 174.680 175.328 -0.335 0.000 1.305 206 H CA -0.226 55.424 56.048 -0.663 0.000 1.209 206 H CB 1.455 31.013 29.762 -0.341 0.000 1.913 206 H HN 0.265 nan 8.280 nan 0.000 0.534 207 D N 1.226 121.301 120.400 -0.542 0.000 2.237 207 D HA 0.067 4.705 4.640 -0.004 0.000 0.267 207 D C -0.368 175.877 176.300 -0.093 0.000 1.226 207 D CA 0.412 54.331 54.000 -0.136 0.000 0.947 207 D CB 0.346 41.120 40.800 -0.044 0.000 0.941 207 D HN 0.482 nan 8.370 nan 0.000 0.333 208 K N 0.774 121.126 120.400 -0.080 0.000 2.294 208 K HA 0.154 4.472 4.320 -0.004 0.000 0.288 208 K C 0.650 177.401 176.600 0.253 0.000 1.072 208 K CA -0.085 56.240 56.287 0.065 0.000 0.960 208 K CB 0.911 33.449 32.500 0.064 0.000 1.043 208 K HN 0.210 nan 8.250 nan 0.000 0.455 209 T N 2.263 116.934 114.554 0.195 0.000 2.896 209 T HA 0.006 4.354 4.350 -0.004 0.000 0.238 209 T C 0.592 175.329 174.700 0.062 0.000 1.045 209 T CA 0.491 62.696 62.100 0.174 0.000 1.248 209 T CB 0.140 69.080 68.868 0.120 0.000 0.955 209 T HN 0.465 nan 8.240 nan 0.000 0.416 210 M N 1.990 121.620 119.600 0.050 0.000 2.046 210 M HA 0.512 4.989 4.480 -0.004 0.000 0.309 210 M C -2.033 174.301 176.300 0.057 0.000 0.935 210 M CA -0.836 54.495 55.300 0.052 0.000 0.915 210 M CB 1.115 33.756 32.600 0.069 0.000 1.474 210 M HN 0.134 nan 8.290 nan 0.000 0.415 211 L N 6.990 128.246 121.223 0.055 0.000 2.280 211 L HA 0.595 4.933 4.340 -0.004 0.000 0.287 211 L C -1.319 175.586 176.870 0.058 0.000 1.023 211 L CA -0.069 54.800 54.840 0.049 0.000 0.819 211 L CB 1.171 43.255 42.059 0.042 0.000 1.212 211 L HN 0.651 nan 8.230 nan 0.000 0.420 212 I N 5.640 126.245 120.570 0.058 0.000 2.328 212 I HA 0.628 4.796 4.170 -0.004 0.000 0.287 212 I C 0.420 176.571 176.117 0.057 0.000 1.012 212 I CA -0.524 60.812 61.300 0.058 0.000 1.195 212 I CB 1.083 39.121 38.000 0.063 0.000 1.350 212 I HN 0.792 nan 8.210 nan 0.000 0.464 213 G N 4.746 113.588 108.800 0.070 0.000 3.322 213 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.686 213 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.686 213 G C -1.095 173.867 174.900 0.104 0.000 1.015 213 G CA -0.831 44.326 45.100 0.095 0.000 0.826 213 G HN 0.799 nan 8.290 nan 0.000 0.538 214 H N 2.446 121.528 119.070 0.020 0.000 2.529 214 H HA 0.422 4.974 4.556 -0.006 0.000 0.348 214 H C 0.415 175.752 175.328 0.014 0.000 1.152 214 H CA -0.653 55.399 56.048 0.006 0.000 1.202 214 H CB 1.519 31.278 29.762 -0.004 0.000 1.562 214 H HN 0.572 nan 8.280 nan 0.000 0.515 215 N N 3.937 122.429 118.700 -0.346 0.000 2.498 215 N HA -0.029 4.709 4.740 -0.004 0.000 0.277 215 N C -1.006 174.582 175.510 0.130 0.000 1.208 215 N CA -0.295 52.695 53.050 -0.099 0.000 1.029 215 N CB 0.121 38.491 38.487 -0.196 0.000 1.403 215 N HN 0.442 nan 8.380 nan 0.000 0.500 216 D N 0.737 121.238 120.400 0.169 0.000 2.326 216 D HA 0.073 4.711 4.640 -0.004 0.000 0.248 216 D C 1.556 177.888 176.300 0.054 0.000 1.001 216 D CA -0.337 53.741 54.000 0.131 0.000 0.961 216 D CB 1.561 42.413 40.800 0.087 0.000 1.183 216 D HN 0.474 nan 8.370 nan 0.000 0.502 217 T N -1.677 112.896 114.554 0.032 0.000 2.684 217 T HA -0.155 4.193 4.350 -0.004 0.000 0.267 217 T C 0.860 175.560 174.700 -0.001 0.000 1.036 217 T CA 0.875 62.984 62.100 0.015 0.000 1.148 217 T CB -0.065 68.807 68.868 0.007 0.000 0.863 217 T HN 0.252 nan 8.240 nan 0.000 0.436 218 N N 1.183 119.872 118.700 -0.019 0.000 2.671 218 N HA 0.322 5.060 4.740 -0.004 0.000 0.303 218 N C 0.628 176.081 175.510 -0.095 0.000 1.351 218 N CA -0.061 52.963 53.050 -0.043 0.000 0.991 218 N CB 0.707 39.170 38.487 -0.039 0.000 1.307 218 N HN 0.327 nan 8.380 nan 0.000 0.512 219 S N 0.690 116.325 115.700 -0.109 0.000 2.442 219 S HA -0.123 4.345 4.470 -0.004 0.000 0.236 219 S C 2.081 176.328 174.600 -0.589 0.000 1.007 219 S CA 0.762 58.799 58.200 -0.272 0.000 0.965 219 S CB 0.077 63.200 63.200 -0.128 0.000 0.773 219 S HN 0.591 nan 8.310 nan 0.000 0.504 220 A N 1.257 123.878 122.820 -0.331 0.000 2.084 220 A HA -0.191 4.127 4.320 -0.004 0.000 0.221 220 A C 1.936 179.342 177.584 -0.296 0.000 1.161 220 A CA 1.195 53.062 52.037 -0.283 0.000 0.653 220 A CB -0.490 18.467 19.000 -0.071 0.000 0.802 220 A HN 0.574 nan 8.150 nan 0.000 0.457 221 Q N -0.718 118.925 119.800 -0.261 0.000 2.482 221 Q HA -0.079 4.259 4.340 -0.004 0.000 0.209 221 Q C 0.501 176.369 176.000 -0.220 0.000 0.961 221 Q CA 0.678 56.372 55.803 -0.181 0.000 0.945 221 Q CB 0.065 28.731 28.738 -0.119 0.000 1.012 221 Q HN 0.557 nan 8.270 nan 0.000 0.515 222 D N 0.596 120.754 120.400 -0.404 0.000 2.348 222 D HA -0.023 4.615 4.640 -0.004 0.000 0.211 222 D C 0.211 176.382 176.300 -0.215 0.000 0.998 222 D CA 0.326 54.123 54.000 -0.339 0.000 0.873 222 D CB 0.173 40.707 40.800 -0.443 0.000 0.925 222 D HN 0.077 nan 8.370 nan 0.000 0.524 223 K N 0.441 120.718 120.400 -0.204 0.000 2.484 223 K HA 0.124 4.442 4.320 -0.004 0.000 0.280 223 K C 0.935 177.527 176.600 -0.013 0.000 1.013 223 K CA 0.929 57.242 56.287 0.044 0.000 1.029 223 K CB 0.199 32.744 32.500 0.075 0.000 0.902 223 K HN 0.156 nan 8.250 nan 0.000 0.481 224 G N 2.942 111.725 108.800 -0.028 0.000 2.153 224 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.252 224 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.252 224 G C -0.223 174.635 174.900 -0.071 0.000 0.994 224 G CA 0.953 46.025 45.100 -0.046 0.000 0.698 224 G HN 0.642 nan 8.290 nan 0.000 0.521 225 K N -1.497 118.782 120.400 -0.201 0.000 2.082 225 K HA 0.780 5.098 4.320 -0.004 0.000 0.242 225 K C 0.967 177.317 176.600 -0.416 0.000 1.070 225 K CA -0.930 55.222 56.287 -0.225 0.000 0.892 225 K CB 0.676 33.100 32.500 -0.128 0.000 1.417 225 K HN 0.361 nan 8.250 nan 0.000 0.541 226 L N 1.905 122.965 121.223 -0.272 0.000 3.739 226 L HA -0.212 4.125 4.340 -0.004 0.000 0.442 226 L C -0.976 175.673 176.870 -0.368 0.000 1.241 226 L CA 0.218 54.917 54.840 -0.235 0.000 0.819 226 L CB -1.995 39.983 42.059 -0.136 0.000 1.679 226 L HN 0.540 nan 8.230 nan 0.000 0.889 227 H N -1.041 117.722 119.070 -0.511 0.000 2.742 227 H HA 0.567 5.121 4.556 -0.003 0.000 0.302 227 H C 0.016 175.132 175.328 -0.354 0.000 1.069 227 H CA -0.309 55.272 56.048 -0.777 0.000 1.446 227 H CB 0.867 29.587 29.762 -1.735 0.000 1.462 227 H HN 0.015 nan 8.280 nan 0.000 0.499 228 V N 3.721 123.649 119.914 0.022 0.000 2.638 228 V HA 0.330 4.447 4.120 -0.004 0.000 0.306 228 V C 0.040 176.426 176.094 0.488 0.000 1.052 228 V CA -0.846 61.612 62.300 0.264 0.000 0.885 228 V CB 2.203 34.128 31.823 0.170 0.000 0.999 228 V HN 0.779 nan 8.190 nan 0.000 0.424 229 T N 5.966 120.839 114.554 0.532 0.000 2.797 229 T HA 0.790 5.138 4.350 -0.004 0.000 0.279 229 T C -0.731 174.126 174.700 0.262 0.000 0.991 229 T CA -0.309 62.086 62.100 0.493 0.000 0.979 229 T CB 1.115 70.270 68.868 0.479 0.000 0.943 229 T HN 0.340 nan 8.240 nan 0.000 0.444 230 L N 4.919 126.247 121.223 0.176 0.000 2.406 230 L HA 0.735 5.073 4.340 -0.004 0.000 0.272 230 L C -0.827 175.962 176.870 -0.135 0.000 0.980 230 L CA -0.745 54.111 54.840 0.027 0.000 0.831 230 L CB 1.083 43.243 42.059 0.169 0.000 1.253 230 L HN 0.711 nan 8.230 nan 0.000 0.406 231 F N 0.920 120.650 119.950 -0.368 0.000 2.619 231 F HA 0.622 5.147 4.527 -0.004 0.000 0.308 231 F C 0.274 175.848 175.800 -0.378 0.000 1.097 231 F CA -1.190 56.425 58.000 -0.641 0.000 0.953 231 F CB 1.493 39.723 39.000 -1.283 0.000 1.287 231 F HN 0.387 nan 8.300 nan 0.000 0.446 232 N N 1.177 119.812 118.700 -0.110 0.000 2.725 232 N HA -0.224 4.513 4.740 -0.004 0.000 0.249 232 N C -1.156 174.185 175.510 -0.281 0.000 1.103 232 N CA 0.823 53.803 53.050 -0.118 0.000 0.707 232 N CB -1.294 37.208 38.487 0.025 0.000 1.043 232 N HN 0.758 nan 8.380 nan 0.000 0.553 233 N N -0.378 118.107 118.700 -0.359 0.000 2.477 233 N HA 0.573 5.311 4.740 -0.004 0.000 0.284 233 N C -0.144 174.980 175.510 -0.644 0.000 1.182 233 N CA -0.354 52.367 53.050 -0.547 0.000 0.949 233 N CB 1.804 39.878 38.487 -0.688 0.000 1.204 233 N HN -0.145 nan 8.380 nan 0.000 0.526 234 V N 1.622 121.067 119.914 -0.781 0.000 2.487 234 V HA 0.452 4.570 4.120 -0.004 0.000 0.298 234 V C -1.160 174.405 176.094 -0.881 0.000 1.028 234 V CA -0.613 61.294 62.300 -0.656 0.000 0.860 234 V CB 0.920 32.516 31.823 -0.378 0.000 0.991 234 V HN 0.456 nan 8.190 nan 0.000 0.427 235 F N 3.446 123.166 119.950 -0.384 0.000 2.366 235 F HA 0.489 5.015 4.527 -0.003 0.000 0.366 235 F C 0.195 175.909 175.800 -0.143 0.000 1.096 235 F CA -0.536 57.311 58.000 -0.255 0.000 1.060 235 F CB 1.217 40.058 39.000 -0.265 0.000 1.282 235 F HN 0.472 nan 8.300 nan 0.000 0.450 236 N N 2.746 121.432 118.700 -0.023 0.000 2.392 236 N HA 0.423 5.160 4.740 -0.004 0.000 0.283 236 N C -0.136 175.368 175.510 -0.009 0.000 1.003 236 N CA -0.516 52.525 53.050 -0.015 0.000 0.892 236 N CB 0.809 39.260 38.487 -0.060 0.000 1.193 236 N HN 0.403 nan 8.380 nan 0.000 0.487 237 R N 0.684 121.207 120.500 0.038 0.000 3.333 237 R HA -0.112 4.226 4.340 -0.004 0.000 0.256 237 R C -0.924 175.347 176.300 -0.047 0.000 1.010 237 R CA 0.743 56.873 56.100 0.051 0.000 0.680 237 R CB -2.820 27.505 30.300 0.042 0.000 1.102 237 R HN 0.416 nan 8.270 nan 0.000 0.440 238 V N -3.315 116.631 119.914 0.053 0.000 2.384 238 V HA 0.377 4.495 4.120 -0.004 0.000 0.287 238 V C 1.605 177.755 176.094 0.094 0.000 1.020 238 V CA -0.588 61.727 62.300 0.025 0.000 0.850 238 V CB 1.958 33.837 31.823 0.094 0.000 0.987 238 V HN 0.172 nan 8.190 nan 0.000 0.436 239 T N 3.806 118.394 114.554 0.057 0.000 2.652 239 T HA -0.062 4.285 4.350 -0.004 0.000 0.267 239 T C 0.546 175.128 174.700 -0.198 0.000 1.039 239 T CA 2.214 64.329 62.100 0.024 0.000 1.153 239 T CB -0.249 68.657 68.868 0.063 0.000 0.863 239 T HN 1.049 nan 8.240 nan 0.000 0.428 240 E N -0.957 119.090 120.200 -0.255 0.000 2.429 240 E HA 0.556 4.903 4.350 -0.004 0.000 0.280 240 E C -1.400 174.964 176.600 -0.392 0.000 1.068 240 E CA -1.311 54.724 56.400 -0.608 0.000 0.837 240 E CB 1.157 30.425 29.700 -0.720 0.000 1.357 240 E HN 0.090 nan 8.360 nan 0.000 0.455 241 R N -0.586 119.612 120.500 -0.502 0.000 2.650 241 R HA -0.051 4.287 4.340 -0.004 0.000 0.315 241 R C -0.970 175.281 176.300 -0.081 0.000 0.986 241 R CA 0.683 56.728 56.100 -0.092 0.000 0.744 241 R CB -1.881 28.419 30.300 -0.000 0.000 2.072 241 R HN 0.755 nan 8.270 nan 0.000 0.477 242 A N 1.753 124.506 122.820 -0.112 0.000 3.176 242 A HA 0.426 4.744 4.320 -0.004 0.000 0.265 242 A C -2.261 175.235 177.584 -0.147 0.000 0.936 242 A CA -0.808 51.058 52.037 -0.286 0.000 1.033 242 A CB 0.697 19.403 19.000 -0.489 0.000 1.158 242 A HN 0.321 nan 8.150 nan 0.000 0.485 243 P HA 0.502 nan 4.420 nan 0.000 0.290 243 P C -0.984 176.449 177.300 0.222 0.000 1.302 243 P CA -0.830 62.348 63.100 0.131 0.000 0.893 243 P CB 1.697 33.482 31.700 0.141 0.000 1.272 244 R N 0.356 120.960 120.500 0.172 0.000 2.255 244 R HA 0.593 4.931 4.340 -0.004 0.000 0.326 244 R C -1.400 174.956 176.300 0.093 0.000 0.986 244 R CA -0.668 55.541 56.100 0.183 0.000 0.847 244 R CB 0.709 31.081 30.300 0.120 0.000 1.111 244 R HN 0.331 nan 8.270 nan 0.000 0.452 245 V N 5.621 125.592 119.914 0.096 0.000 2.735 245 V HA 0.634 4.752 4.120 -0.004 0.000 0.310 245 V C -1.252 174.856 176.094 0.023 0.000 1.061 245 V CA -0.836 61.500 62.300 0.061 0.000 0.913 245 V CB 1.863 33.736 31.823 0.082 0.000 1.005 245 V HN 0.962 nan 8.190 nan 0.000 0.428 246 R N 4.885 125.396 120.500 0.017 0.000 2.575 246 R HA 0.534 4.872 4.340 -0.004 0.000 0.293 246 R C -0.117 176.230 176.300 0.079 0.000 0.983 246 R CA -0.329 55.758 56.100 -0.022 0.000 0.887 246 R CB 1.091 31.389 30.300 -0.003 0.000 1.184 246 R HN 0.803 nan 8.270 nan 0.000 0.445 247 Y N 0.676 120.949 120.300 -0.046 0.000 2.884 247 Y HA -0.368 4.177 4.550 -0.009 0.000 0.483 247 Y C 1.278 177.098 175.900 -0.133 0.000 1.209 247 Y CA 2.015 60.068 58.100 -0.079 0.000 2.681 247 Y CB -1.620 36.796 38.460 -0.073 0.000 0.894 247 Y HN 0.980 nan 8.280 nan 0.000 0.529 248 G N 0.311 109.120 108.800 0.015 0.000 2.667 248 G HA2 0.408 4.366 3.960 -0.004 0.000 0.250 248 G HA3 0.408 4.366 3.960 -0.004 0.000 0.250 248 G C -0.330 174.484 174.900 -0.143 0.000 1.212 248 G CA 0.419 45.447 45.100 -0.121 0.000 0.874 248 G HN 0.199 nan 8.290 nan 0.000 0.561 249 S N 0.381 115.930 115.700 -0.252 0.000 2.669 249 S HA 0.404 4.871 4.470 -0.004 0.000 0.315 249 S C -0.333 174.314 174.600 0.077 0.000 1.106 249 S CA -0.494 57.654 58.200 -0.086 0.000 1.107 249 S CB 0.847 63.918 63.200 -0.215 0.000 0.990 249 S HN 0.377 nan 8.310 nan 0.000 0.471 250 I N 3.197 123.896 120.570 0.215 0.000 2.359 250 I HA 0.319 4.487 4.170 -0.004 0.000 0.294 250 I C 0.391 176.702 176.117 0.323 0.000 0.987 250 I CA -0.426 61.029 61.300 0.258 0.000 1.225 250 I CB 0.934 39.048 38.000 0.190 0.000 1.366 250 I HN 0.729 nan 8.210 nan 0.000 0.466 251 H N 4.256 123.500 119.070 0.290 0.000 2.792 251 H HA 0.359 4.912 4.556 -0.004 0.000 0.298 251 H C -0.913 174.599 175.328 0.307 0.000 1.042 251 H CA -0.177 56.010 56.048 0.230 0.000 1.300 251 H CB 1.173 31.139 29.762 0.341 0.000 1.431 251 H HN 0.590 nan 8.280 nan 0.000 0.496 252 S N 6.660 122.518 115.700 0.263 0.000 2.594 252 S HA 0.367 4.835 4.470 -0.004 0.000 0.322 252 S C -1.014 173.769 174.600 0.304 0.000 1.085 252 S CA -0.747 57.618 58.200 0.275 0.000 1.116 252 S CB -0.340 63.142 63.200 0.471 0.000 0.979 252 S HN 0.551 nan 8.310 nan 0.000 0.465 253 F N 2.464 122.441 119.950 0.046 0.000 2.576 253 F HA 0.643 5.167 4.527 -0.004 0.000 0.313 253 F C 0.167 176.055 175.800 0.146 0.000 1.078 253 F CA -1.091 56.956 58.000 0.078 0.000 0.921 253 F CB 0.684 39.651 39.000 -0.056 0.000 1.232 253 F HN 0.417 nan 8.300 nan 0.000 0.459 254 N N 2.077 120.947 118.700 0.284 0.000 2.705 254 N HA -0.234 4.504 4.740 -0.004 0.000 0.255 254 N C -1.286 174.243 175.510 0.032 0.000 1.008 254 N CA 0.651 53.800 53.050 0.165 0.000 0.742 254 N CB -1.039 37.574 38.487 0.210 0.000 0.906 254 N HN 0.723 nan 8.380 nan 0.000 0.541 255 N N -0.667 118.059 118.700 0.043 0.000 2.432 255 N HA 0.550 5.288 4.740 -0.004 0.000 0.292 255 N C -0.287 175.107 175.510 -0.193 0.000 1.193 255 N CA -0.413 52.566 53.050 -0.118 0.000 0.878 255 N CB 1.923 40.344 38.487 -0.111 0.000 1.252 255 N HN -0.132 nan 8.380 nan 0.000 0.520 256 V N 1.924 121.618 119.914 -0.367 0.000 2.448 256 V HA 0.473 4.591 4.120 -0.004 0.000 0.295 256 V C -1.110 174.729 176.094 -0.425 0.000 1.025 256 V CA -0.560 61.574 62.300 -0.276 0.000 0.859 256 V CB 0.611 32.326 31.823 -0.179 0.000 0.988 256 V HN 0.434 nan 8.190 nan 0.000 0.431 257 F N 3.995 123.836 119.950 -0.181 0.000 2.427 257 F HA 0.605 5.129 4.527 -0.004 0.000 0.348 257 F C 0.130 175.882 175.800 -0.079 0.000 1.125 257 F CA -0.639 57.306 58.000 -0.093 0.000 0.989 257 F CB 1.558 40.434 39.000 -0.206 0.000 1.165 257 F HN 0.279 nan 8.300 nan 0.000 0.442 258 K N 2.554 123.006 120.400 0.087 0.000 2.426 258 K HA 0.838 5.155 4.320 -0.004 0.000 0.254 258 K C -0.490 176.121 176.600 0.018 0.000 0.936 258 K CA -0.458 55.845 56.287 0.027 0.000 0.801 258 K CB 1.786 34.287 32.500 0.002 0.000 1.139 258 K HN 0.871 nan 8.250 nan 0.000 0.424 259 G N 1.585 110.362 108.800 -0.037 0.000 2.619 259 G HA2 0.280 4.238 3.960 -0.004 0.000 0.305 259 G HA3 0.280 4.238 3.960 -0.004 0.000 0.305 259 G C -1.992 172.892 174.900 -0.026 0.000 1.330 259 G CA -0.410 44.680 45.100 -0.016 0.000 0.789 259 G HN 0.513 nan 8.290 nan 0.000 0.487 260 D N -1.014 119.414 120.400 0.046 0.000 2.855 260 D HA 0.551 5.189 4.640 -0.004 0.000 0.241 260 D C 0.902 177.277 176.300 0.124 0.000 1.277 260 D CA 0.116 54.151 54.000 0.059 0.000 0.918 260 D CB 1.905 42.743 40.800 0.063 0.000 1.462 260 D HN 0.578 nan 8.370 nan 0.000 0.559 261 A N 3.836 126.729 122.820 0.122 0.000 2.172 261 A HA -0.067 4.251 4.320 -0.004 0.000 0.216 261 A C 1.258 178.911 177.584 0.115 0.000 1.154 261 A CA 1.037 53.177 52.037 0.171 0.000 0.701 261 A CB -0.016 19.075 19.000 0.151 0.000 0.789 261 A HN 0.496 nan 8.150 nan 0.000 0.465 262 K N 0.128 120.580 120.400 0.087 0.000 2.564 262 K HA 0.083 4.400 4.320 -0.004 0.000 0.205 262 K C -0.605 176.031 176.600 0.060 0.000 1.053 262 K CA -0.392 55.934 56.287 0.064 0.000 1.072 262 K CB 0.445 32.974 32.500 0.048 0.000 0.822 262 K HN 0.332 nan 8.250 nan 0.000 0.497 263 D N 2.799 123.247 120.400 0.080 0.000 2.493 263 D HA -0.034 4.604 4.640 -0.004 0.000 0.240 263 D C -1.323 175.001 176.300 0.040 0.000 1.142 263 D CA -0.918 53.127 54.000 0.075 0.000 0.872 263 D CB 1.267 42.141 40.800 0.123 0.000 1.173 263 D HN 0.055 nan 8.370 nan 0.000 0.467 264 P HA -0.045 nan 4.420 nan 0.000 0.236 264 P C 0.982 178.239 177.300 -0.072 0.000 1.177 264 P CA 0.346 63.437 63.100 -0.015 0.000 0.773 264 P CB 0.712 32.406 31.700 -0.010 0.000 0.878 265 V N -2.376 117.461 119.914 -0.129 0.000 3.058 265 V HA 0.125 4.242 4.120 -0.004 0.000 0.233 265 V C 0.530 176.319 176.094 -0.509 0.000 1.255 265 V CA 0.557 62.637 62.300 -0.368 0.000 1.267 265 V CB -0.374 31.139 31.823 -0.518 0.000 1.049 265 V HN -0.120 nan 8.190 nan 0.000 0.486 266 Y N 1.444 121.759 120.300 0.026 0.000 2.747 266 Y HA 0.482 5.029 4.550 -0.005 0.000 0.362 266 Y C 0.616 176.551 175.900 0.057 0.000 1.026 266 Y CA -0.558 57.559 58.100 0.028 0.000 1.135 266 Y CB 0.401 38.878 38.460 0.028 0.000 1.175 266 Y HN 0.019 nan 8.280 nan 0.000 0.643 267 R N 1.930 122.509 120.500 0.133 0.000 2.446 267 R HA -0.038 4.300 4.340 -0.004 0.000 0.325 267 R C -0.475 175.914 176.300 0.149 0.000 0.997 267 R CA -0.257 55.919 56.100 0.127 0.000 1.010 267 R CB 0.030 30.375 30.300 0.075 0.000 0.946 267 R HN 0.555 nan 8.270 nan 0.000 0.422 268 Y N 4.586 124.922 120.300 0.060 0.000 2.805 268 Y HA -0.158 4.391 4.550 -0.002 0.000 0.331 268 Y C 0.511 176.427 175.900 0.026 0.000 1.241 268 Y CA 0.833 58.955 58.100 0.035 0.000 1.546 268 Y CB 0.812 39.299 38.460 0.045 0.000 1.248 268 Y HN 0.659 nan 8.280 nan 0.000 0.559 269 Q N 5.506 124.954 119.800 -0.587 0.000 2.499 269 Q HA 0.118 4.456 4.340 -0.004 0.000 0.213 269 Q C -0.958 174.710 176.000 -0.553 0.000 0.929 269 Q CA 0.957 56.530 55.803 -0.383 0.000 0.904 269 Q CB 0.603 29.254 28.738 -0.144 0.000 1.052 269 Q HN 0.810 nan 8.270 nan 0.000 0.589 270 Y N -4.332 115.392 120.300 -0.961 0.000 2.774 270 Y HA 0.479 5.026 4.550 -0.004 0.000 0.346 270 Y C 0.205 175.816 175.900 -0.481 0.000 1.222 270 Y CA -0.711 56.960 58.100 -0.716 0.000 1.088 270 Y CB 0.290 38.557 38.460 -0.322 0.000 1.354 270 Y HN -0.252 nan 8.280 nan 0.000 0.455 271 S N -0.004 115.617 115.700 -0.132 0.000 2.527 271 S HA 0.315 4.783 4.470 -0.004 0.000 0.225 271 S C -0.449 174.047 174.600 -0.174 0.000 1.046 271 S CA 0.204 58.243 58.200 -0.269 0.000 0.929 271 S CB 0.038 62.910 63.200 -0.547 0.000 0.851 271 S HN 0.400 nan 8.310 nan 0.000 0.565 272 F N 2.096 122.093 119.950 0.079 0.000 2.411 272 F HA 0.611 5.135 4.527 -0.005 0.000 0.350 272 F C 0.836 176.678 175.800 0.071 0.000 1.114 272 F CA -1.312 56.703 58.000 0.023 0.000 1.135 272 F CB 0.590 39.459 39.000 -0.218 0.000 1.120 272 F HN 0.102 nan 8.300 nan 0.000 0.495 273 G N 4.657 113.696 108.800 0.399 0.000 2.422 273 G HA2 0.554 4.511 3.960 -0.004 0.000 0.317 273 G HA3 0.554 4.511 3.960 -0.004 0.000 0.317 273 G C -0.777 174.284 174.900 0.268 0.000 1.210 273 G CA -0.509 44.792 45.100 0.335 0.000 0.930 273 G HN 0.424 nan 8.290 nan 0.000 0.468 274 I N 3.599 124.317 120.570 0.247 0.000 2.276 274 I HA 0.287 4.455 4.170 -0.004 0.000 0.290 274 I C 1.072 177.349 176.117 0.267 0.000 1.109 274 I CA -0.581 60.848 61.300 0.215 0.000 1.229 274 I CB 0.268 38.413 38.000 0.241 0.000 1.452 274 I HN 0.422 nan 8.210 nan 0.000 0.497 275 G N 4.124 113.019 108.800 0.157 0.000 2.557 275 G HA2 0.336 4.294 3.960 -0.004 0.000 0.302 275 G HA3 0.336 4.294 3.960 -0.004 0.000 0.302 275 G C -0.249 174.629 174.900 -0.038 0.000 1.311 275 G CA -0.382 44.758 45.100 0.066 0.000 1.030 275 G HN 0.445 nan 8.290 nan 0.000 0.509 276 T N 1.121 115.608 114.554 -0.111 0.000 2.709 276 T HA 0.166 4.514 4.350 -0.004 0.000 0.269 276 T C 1.159 175.564 174.700 -0.491 0.000 1.008 276 T CA 1.429 63.379 62.100 -0.251 0.000 1.194 276 T CB 0.057 68.768 68.868 -0.262 0.000 0.986 276 T HN 0.908 nan 8.240 nan 0.000 0.508 277 S N 0.748 116.215 115.700 -0.389 0.000 3.358 277 S HA -0.157 4.311 4.470 -0.004 0.000 0.309 277 S C 0.951 175.394 174.600 -0.261 0.000 1.247 277 S CA 0.741 58.706 58.200 -0.392 0.000 0.961 277 S CB -1.473 61.305 63.200 -0.702 0.000 1.074 277 S HN 1.196 nan 8.310 nan 0.000 0.625 278 G N 0.858 109.560 108.800 -0.163 0.000 2.425 278 G HA2 0.609 4.567 3.960 -0.004 0.000 0.302 278 G HA3 0.609 4.567 3.960 -0.004 0.000 0.302 278 G C -0.266 174.635 174.900 0.002 0.000 1.159 278 G CA 0.183 45.246 45.100 -0.061 0.000 0.865 278 G HN 0.883 nan 8.290 nan 0.000 0.515 279 S N -0.876 114.846 115.700 0.037 0.000 2.541 279 S HA 0.736 5.204 4.470 -0.004 0.000 0.280 279 S C -1.127 173.631 174.600 0.263 0.000 1.112 279 S CA -0.763 57.509 58.200 0.120 0.000 0.925 279 S CB 2.222 65.391 63.200 -0.052 0.000 1.067 279 S HN 0.682 nan 8.310 nan 0.000 0.479 280 V N 2.677 122.784 119.914 0.322 0.000 2.623 280 V HA 0.553 4.671 4.120 -0.004 0.000 0.304 280 V C -1.279 174.804 176.094 -0.018 0.000 1.054 280 V CA -0.634 61.763 62.300 0.162 0.000 0.882 280 V CB 1.610 33.441 31.823 0.013 0.000 1.002 280 V HN 0.909 nan 8.190 nan 0.000 0.424 281 L N 4.571 125.615 121.223 -0.299 0.000 2.295 281 L HA 0.683 5.021 4.340 -0.004 0.000 0.281 281 L C 0.071 176.825 176.870 -0.193 0.000 1.018 281 L CA 0.392 54.911 54.840 -0.535 0.000 0.841 281 L CB 1.468 42.881 42.059 -1.077 0.000 1.218 281 L HN 0.672 nan 8.230 nan 0.000 0.424 282 S N 4.707 120.265 115.700 -0.238 0.000 2.442 282 S HA 0.637 5.105 4.470 -0.004 0.000 0.297 282 S C -0.658 174.010 174.600 0.113 0.000 1.131 282 S CA -0.406 57.798 58.200 0.008 0.000 1.092 282 S CB 0.476 63.732 63.200 0.095 0.000 0.998 282 S HN 0.741 nan 8.310 nan 0.000 0.478 283 E N 2.449 122.803 120.200 0.257 0.000 2.275 283 E HA 0.470 4.818 4.350 -0.004 0.000 0.270 283 E C 0.190 176.974 176.600 0.307 0.000 0.882 283 E CA -0.751 55.800 56.400 0.252 0.000 0.758 283 E CB 1.572 31.424 29.700 0.254 0.000 1.195 283 E HN 0.965 nan 8.360 nan 0.000 0.419 284 G N 3.188 112.137 108.800 0.247 0.000 2.390 284 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.299 284 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.299 284 G C -0.151 174.895 174.900 0.243 0.000 1.002 284 G CA 0.143 45.381 45.100 0.231 0.000 0.979 284 G HN 0.443 nan 8.290 nan 0.000 0.513 285 N N -0.395 118.474 118.700 0.282 0.000 2.508 285 N HA 0.525 5.262 4.740 -0.004 0.000 0.285 285 N C -0.137 175.431 175.510 0.096 0.000 1.144 285 N CA 0.022 53.202 53.050 0.216 0.000 0.978 285 N CB 1.642 40.304 38.487 0.292 0.000 1.180 285 N HN 0.225 nan 8.380 nan 0.000 0.484 286 S N 1.171 116.855 115.700 -0.026 0.000 2.456 286 S HA 0.574 5.042 4.470 -0.004 0.000 0.316 286 S C -1.317 173.196 174.600 -0.145 0.000 1.089 286 S CA -0.634 57.563 58.200 -0.006 0.000 1.101 286 S CB -0.288 62.926 63.200 0.023 0.000 0.995 286 S HN 0.309 nan 8.310 nan 0.000 0.468 287 F N 2.878 122.919 119.950 0.151 0.000 2.427 287 F HA 0.376 4.901 4.527 -0.004 0.000 0.348 287 F C 0.596 176.408 175.800 0.020 0.000 1.125 287 F CA -0.588 57.459 58.000 0.078 0.000 0.989 287 F CB 2.252 41.236 39.000 -0.026 0.000 1.165 287 F HN 0.359 nan 8.300 nan 0.000 0.442 288 T N 5.510 120.141 114.554 0.129 0.000 3.060 288 T HA 0.451 4.799 4.350 -0.004 0.000 0.367 288 T C -0.437 174.257 174.700 -0.009 0.000 1.229 288 T CA -0.337 61.797 62.100 0.057 0.000 1.104 288 T CB 0.023 68.913 68.868 0.037 0.000 1.083 288 T HN 0.157 nan 8.240 nan 0.000 0.524 289 I N 2.950 123.495 120.570 -0.043 0.000 2.359 289 I HA 0.482 4.650 4.170 -0.004 0.000 0.284 289 I C 0.814 176.901 176.117 -0.051 0.000 1.018 289 I CA -1.333 59.885 61.300 -0.138 0.000 1.173 289 I CB 0.399 38.221 38.000 -0.296 0.000 1.326 289 I HN 0.521 nan 8.210 nan 0.000 0.462 290 A N 5.938 128.742 122.820 -0.025 0.000 2.498 290 A HA 0.223 4.541 4.320 -0.004 0.000 0.239 290 A C 1.046 178.641 177.584 0.019 0.000 1.068 290 A CA 0.139 52.180 52.037 0.006 0.000 0.766 290 A CB -0.098 18.912 19.000 0.017 0.000 1.003 290 A HN 0.855 nan 8.150 nan 0.000 0.497 291 N N -1.694 117.020 118.700 0.025 0.000 2.741 291 N HA -0.166 4.572 4.740 -0.004 0.000 0.250 291 N C -0.775 174.759 175.510 0.040 0.000 1.115 291 N CA 1.254 54.324 53.050 0.033 0.000 0.724 291 N CB -1.223 37.288 38.487 0.041 0.000 1.090 291 N HN 0.653 nan 8.380 nan 0.000 0.558 292 L N 0.318 121.560 121.223 0.031 0.000 2.343 292 L HA 0.481 4.819 4.340 -0.004 0.000 0.278 292 L C 0.193 177.079 176.870 0.026 0.000 0.996 292 L CA -0.538 54.324 54.840 0.037 0.000 0.831 292 L CB 1.839 43.916 42.059 0.031 0.000 1.232 292 L HN 0.089 nan 8.230 nan 0.000 0.413 293 S N 3.378 119.094 115.700 0.027 0.000 2.592 293 S HA 0.519 4.987 4.470 -0.004 0.000 0.271 293 S C 1.475 176.087 174.600 0.020 0.000 1.326 293 S CA 0.131 58.345 58.200 0.023 0.000 1.024 293 S CB 1.312 64.525 63.200 0.021 0.000 0.921 293 S HN 0.925 nan 8.310 nan 0.000 0.527 294 A N 3.060 125.893 122.820 0.021 0.000 2.125 294 A HA -0.011 4.306 4.320 -0.004 0.000 0.219 294 A C 2.220 179.815 177.584 0.019 0.000 1.156 294 A CA 1.677 53.727 52.037 0.021 0.000 0.671 294 A CB -1.005 18.010 19.000 0.026 0.000 0.794 294 A HN 1.180 nan 8.150 nan 0.000 0.459 295 S N -1.091 114.620 115.700 0.018 0.000 2.522 295 S HA 0.052 4.519 4.470 -0.004 0.000 0.227 295 S C 1.063 175.672 174.600 0.015 0.000 0.986 295 S CA 0.621 58.831 58.200 0.017 0.000 0.929 295 S CB 0.040 63.249 63.200 0.015 0.000 0.769 295 S HN 0.398 nan 8.310 nan 0.000 0.529 296 K N 0.825 121.234 120.400 0.014 0.000 2.618 296 K HA 0.487 4.804 4.320 -0.004 0.000 0.207 296 K C 1.250 177.853 176.600 0.005 0.000 1.058 296 K CA 0.424 56.719 56.287 0.013 0.000 1.086 296 K CB 0.522 33.034 32.500 0.020 0.000 0.827 296 K HN 0.356 nan 8.250 nan 0.000 0.481 297 A N 0.292 123.110 122.820 -0.002 0.000 2.024 297 A HA -0.182 4.136 4.320 -0.004 0.000 0.220 297 A C 2.089 179.642 177.584 -0.052 0.000 1.164 297 A CA 1.336 53.353 52.037 -0.033 0.000 0.643 297 A CB -0.754 18.234 19.000 -0.019 0.000 0.806 297 A HN 0.445 nan 8.150 nan 0.000 0.451 298 c N -0.387 118.208 118.600 -0.009 0.000 2.422 298 c HA -0.043 4.525 4.570 -0.004 0.000 0.286 298 c C 2.360 176.431 174.090 -0.032 0.000 1.412 298 c CA 0.979 57.311 56.329 0.005 0.000 1.786 298 c CB -1.236 41.306 42.510 0.054 0.000 1.835 298 c HN 0.571 nan 8.230 nan 0.000 0.533 299 K N 1.108 121.492 120.400 -0.027 0.000 2.442 299 K HA -0.076 4.242 4.320 -0.004 0.000 0.198 299 K C 1.768 178.357 176.600 -0.019 0.000 1.042 299 K CA 1.143 57.422 56.287 -0.015 0.000 0.958 299 K CB -0.096 32.426 32.500 0.036 0.000 0.766 299 K HN 0.633 nan 8.250 nan 0.000 0.474 300 V N -2.015 117.838 119.914 -0.102 0.000 2.970 300 V HA 0.016 4.133 4.120 -0.004 0.000 0.260 300 V C 0.801 176.771 176.094 -0.207 0.000 1.100 300 V CA 0.283 62.471 62.300 -0.186 0.000 1.122 300 V CB -0.132 31.269 31.823 -0.703 0.000 0.721 300 V HN 0.002 nan 8.190 nan 0.000 0.483 301 V N 0.765 120.534 119.914 -0.243 0.000 2.656 301 V HA 0.628 4.746 4.120 -0.004 0.000 0.307 301 V C -0.640 175.288 176.094 -0.276 0.000 1.051 301 V CA -0.878 61.193 62.300 -0.382 0.000 0.893 301 V CB 1.855 33.059 31.823 -1.030 0.000 0.999 301 V HN 0.541 nan 8.190 nan 0.000 0.426 302 K N 5.333 125.512 120.400 -0.367 0.000 2.376 302 K HA 0.503 4.821 4.320 -0.004 0.000 0.257 302 K C -0.837 175.508 176.600 -0.425 0.000 0.939 302 K CA -0.755 55.219 56.287 -0.521 0.000 0.809 302 K CB 1.576 33.388 32.500 -1.147 0.000 1.121 302 K HN 0.747 nan 8.250 nan 0.000 0.425 303 K N 4.234 124.454 120.400 -0.300 0.000 2.258 303 K HA 0.202 4.519 4.320 -0.004 0.000 0.284 303 K C -0.769 175.517 176.600 -0.523 0.000 1.051 303 K CA -0.290 55.872 56.287 -0.209 0.000 0.923 303 K CB 0.482 32.809 32.500 -0.289 0.000 1.046 303 K HN 0.400 nan 8.250 nan 0.000 0.474 304 F N 1.283 121.188 119.950 -0.074 0.000 2.562 304 F HA 0.208 4.731 4.527 -0.006 0.000 0.166 304 F C 1.486 177.240 175.800 -0.077 0.000 1.393 304 F CA -0.409 57.537 58.000 -0.090 0.000 1.127 304 F CB 0.050 38.996 39.000 -0.089 0.000 1.844 304 F HN 0.499 nan 8.300 nan 0.000 0.372 305 N N -0.041 118.757 118.700 0.164 0.000 2.235 305 N HA 0.203 4.941 4.740 -0.004 0.000 0.209 305 N C 0.233 175.747 175.510 0.006 0.000 1.122 305 N CA 0.219 53.293 53.050 0.039 0.000 0.845 305 N CB 0.376 38.871 38.487 0.014 0.000 1.004 305 N HN 0.415 nan 8.380 nan 0.000 0.499 306 G N -0.820 108.008 108.800 0.046 0.000 2.613 306 G HA2 0.369 4.327 3.960 -0.004 0.000 0.303 306 G HA3 0.369 4.327 3.960 -0.004 0.000 0.303 306 G C 0.431 175.369 174.900 0.064 0.000 1.312 306 G CA -0.175 44.945 45.100 0.033 0.000 1.036 306 G HN 0.092 nan 8.290 nan 0.000 0.513 307 S N -1.863 113.898 115.700 0.101 0.000 2.658 307 S HA 0.194 4.662 4.470 -0.004 0.000 0.277 307 S C 0.603 175.379 174.600 0.293 0.000 1.078 307 S CA -0.351 57.936 58.200 0.145 0.000 1.124 307 S CB -0.116 63.107 63.200 0.038 0.000 1.016 307 S HN 0.389 nan 8.310 nan 0.000 0.543 308 I N 3.301 123.993 120.570 0.204 0.000 2.421 308 I HA 0.372 4.540 4.170 -0.004 0.000 0.291 308 I C -0.806 175.488 176.117 0.295 0.000 1.089 308 I CA -0.021 61.399 61.300 0.199 0.000 1.354 308 I CB 0.278 38.312 38.000 0.057 0.000 1.413 308 I HN 0.315 nan 8.210 nan 0.000 0.513 309 F N 5.584 125.595 119.950 0.102 0.000 2.623 309 F HA 0.511 5.036 4.527 -0.003 0.000 0.323 309 F C -1.092 174.690 175.800 -0.029 0.000 1.158 309 F CA -0.280 57.674 58.000 -0.077 0.000 1.030 309 F CB 1.653 40.347 39.000 -0.509 0.000 1.280 309 F HN 0.262 nan 8.300 nan 0.000 0.474 310 S N 4.181 119.313 115.700 -0.947 0.000 2.541 310 S HA 0.499 4.967 4.470 -0.004 0.000 0.280 310 S C -1.901 172.122 174.600 -0.963 0.000 1.112 310 S CA -0.691 57.059 58.200 -0.751 0.000 0.925 310 S CB 2.056 65.102 63.200 -0.256 0.000 1.067 310 S HN 0.734 nan 8.310 nan 0.000 0.479 311 D N 1.002 121.027 120.400 -0.626 0.000 2.619 311 D HA 0.526 5.164 4.640 -0.004 0.000 0.241 311 D C -1.272 174.968 176.300 -0.100 0.000 1.087 311 D CA -0.426 53.389 54.000 -0.308 0.000 0.851 311 D CB 1.037 41.769 40.800 -0.113 0.000 1.474 311 D HN 0.539 nan 8.370 nan 0.000 0.478 312 N N 1.766 120.462 118.700 -0.006 0.000 2.480 312 N HA 0.480 5.218 4.740 -0.004 0.000 0.289 312 N C -0.148 175.416 175.510 0.090 0.000 1.073 312 N CA -0.614 52.456 53.050 0.032 0.000 0.885 312 N CB 2.133 40.631 38.487 0.019 0.000 1.421 312 N HN 0.642 nan 8.380 nan 0.000 0.503 313 G N 0.771 109.626 108.800 0.091 0.000 2.179 313 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.257 313 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.257 313 G C 0.024 175.017 174.900 0.156 0.000 1.010 313 G CA 0.277 45.444 45.100 0.111 0.000 0.736 313 G HN 0.503 nan 8.290 nan 0.000 0.513 314 S N -1.228 114.592 115.700 0.199 0.000 2.632 314 S HA 0.715 5.183 4.470 -0.004 0.000 0.267 314 S C 0.483 175.232 174.600 0.248 0.000 1.276 314 S CA 0.105 58.475 58.200 0.284 0.000 0.998 314 S CB 2.056 65.527 63.200 0.452 0.000 0.953 314 S HN 1.579 nan 8.310 nan 0.000 0.547 315 V N 0.468 120.555 119.914 0.289 0.000 2.789 315 V HA 0.832 4.950 4.120 -0.004 0.000 0.311 315 V C -1.231 175.033 176.094 0.284 0.000 1.073 315 V CA -1.019 61.414 62.300 0.223 0.000 0.921 315 V CB 1.533 33.450 31.823 0.157 0.000 1.009 315 V HN 0.623 nan 8.190 nan 0.000 0.426 316 L N 4.433 125.771 121.223 0.192 0.000 2.349 316 L HA 0.721 5.059 4.340 -0.004 0.000 0.278 316 L C 0.139 177.075 176.870 0.109 0.000 0.996 316 L CA 0.273 55.215 54.840 0.170 0.000 0.825 316 L CB 1.185 43.293 42.059 0.082 0.000 1.243 316 L HN 0.876 nan 8.230 nan 0.000 0.412 317 N N 4.407 123.168 118.700 0.102 0.000 2.714 317 N HA -0.211 4.526 4.740 -0.004 0.000 0.252 317 N C 0.973 176.519 175.510 0.061 0.000 1.014 317 N CA 1.386 54.476 53.050 0.067 0.000 0.735 317 N CB -1.259 37.257 38.487 0.047 0.000 0.924 317 N HN 1.299 nan 8.380 nan 0.000 0.540 318 G N -2.590 106.252 108.800 0.071 0.000 2.199 318 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.254 318 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.254 318 G C -0.020 174.917 174.900 0.062 0.000 0.982 318 G CA 0.532 45.668 45.100 0.061 0.000 0.632 318 G HN 0.622 nan 8.290 nan 0.000 0.529 319 S N 0.178 115.919 115.700 0.069 0.000 2.500 319 S HA 0.802 5.270 4.470 -0.004 0.000 0.301 319 S C 0.429 175.076 174.600 0.079 0.000 1.092 319 S CA 0.085 58.324 58.200 0.064 0.000 1.030 319 S CB 1.897 65.128 63.200 0.052 0.000 1.031 319 S HN 1.584 nan 8.310 nan 0.000 0.483 320 A N 2.103 124.968 122.820 0.075 0.000 2.483 320 A HA 0.505 4.822 4.320 -0.004 0.000 0.238 320 A C 0.304 177.935 177.584 0.079 0.000 1.070 320 A CA -0.263 51.825 52.037 0.085 0.000 0.770 320 A CB -0.229 18.813 19.000 0.071 0.000 1.008 320 A HN 1.102 nan 8.150 nan 0.000 0.497 321 V N -0.502 119.466 119.914 0.091 0.000 2.864 321 V HA 0.750 4.867 4.120 -0.004 0.000 0.314 321 V C -0.738 175.400 176.094 0.073 0.000 1.073 321 V CA -0.935 61.410 62.300 0.074 0.000 0.956 321 V CB 2.121 33.984 31.823 0.067 0.000 1.023 321 V HN 0.790 nan 8.190 nan 0.000 0.435 322 D N 2.380 122.817 120.400 0.062 0.000 2.462 322 D HA 0.442 5.080 4.640 -0.004 0.000 0.245 322 D C 0.187 176.530 176.300 0.072 0.000 1.122 322 D CA -0.302 53.734 54.000 0.060 0.000 0.864 322 D CB 1.714 42.544 40.800 0.049 0.000 1.098 322 D HN 0.661 nan 8.370 nan 0.000 0.541 323 L N 2.643 123.921 121.223 0.090 0.000 2.667 323 L HA 0.042 4.380 4.340 -0.004 0.000 0.232 323 L C 2.235 179.197 176.870 0.155 0.000 1.138 323 L CA -0.051 54.872 54.840 0.138 0.000 0.921 323 L CB 0.010 42.199 42.059 0.216 0.000 1.180 323 L HN 0.295 nan 8.230 nan 0.000 0.487 324 S N 0.085 115.843 115.700 0.097 0.000 2.419 324 S HA -0.143 4.325 4.470 -0.004 0.000 0.235 324 S C 1.725 176.393 174.600 0.114 0.000 1.019 324 S CA 1.241 59.496 58.200 0.091 0.000 0.982 324 S CB -0.545 62.687 63.200 0.053 0.000 0.789 324 S HN 0.453 nan 8.310 nan 0.000 0.490 325 G N -0.701 108.161 108.800 0.103 0.000 3.371 325 G HA2 0.180 4.137 3.960 -0.004 0.000 0.248 325 G HA3 0.180 4.137 3.960 -0.004 0.000 0.248 325 G C 0.783 175.746 174.900 0.104 0.000 1.161 325 G CA 0.148 45.299 45.100 0.085 0.000 0.796 325 G HN 0.593 nan 8.290 nan 0.000 0.539 326 c N 0.054 118.768 118.600 0.191 0.000 2.539 326 c HA 0.420 4.988 4.570 -0.004 0.000 0.271 326 c C 2.119 176.289 174.090 0.134 0.000 1.412 326 c CA 0.419 56.888 56.329 0.232 0.000 1.729 326 c CB -0.941 41.807 42.510 0.398 0.000 1.739 326 c HN 0.754 nan 8.230 nan 0.000 0.570 327 G N -0.491 108.346 108.800 0.062 0.000 2.131 327 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.201 327 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.201 327 G C -0.292 174.369 174.900 -0.397 0.000 1.000 327 G CA -0.488 44.496 45.100 -0.193 0.000 0.680 327 G HN 0.390 nan 8.290 nan 0.000 0.514 328 F N 0.752 120.743 119.950 0.069 0.000 2.575 328 F HA 0.786 5.310 4.527 -0.005 0.000 0.330 328 F C 0.838 176.679 175.800 0.067 0.000 1.056 328 F CA -0.827 57.228 58.000 0.093 0.000 0.964 328 F CB 1.871 41.003 39.000 0.220 0.000 1.258 328 F HN 0.014 nan 8.300 nan 0.000 0.484 329 S N 0.409 116.261 115.700 0.252 0.000 2.616 329 S HA 0.672 5.140 4.470 -0.004 0.000 0.277 329 S C -0.193 174.490 174.600 0.138 0.000 1.234 329 S CA -0.806 57.476 58.200 0.137 0.000 1.028 329 S CB 1.368 64.616 63.200 0.080 0.000 0.988 329 S HN 0.753 nan 8.310 nan 0.000 0.522 330 A N 1.663 124.532 122.820 0.082 0.000 2.462 330 A HA 0.287 4.604 4.320 -0.004 0.000 0.243 330 A C -0.625 177.006 177.584 0.078 0.000 1.076 330 A CA -0.035 52.043 52.037 0.068 0.000 0.773 330 A CB -0.245 18.782 19.000 0.046 0.000 1.010 330 A HN 0.754 nan 8.150 nan 0.000 0.493 331 Y N 2.571 122.847 120.300 -0.041 0.000 2.452 331 Y HA 0.341 4.889 4.550 -0.004 0.000 0.348 331 Y C 1.474 177.358 175.900 -0.027 0.000 0.985 331 Y CA 0.564 58.643 58.100 -0.035 0.000 1.214 331 Y CB 0.896 39.313 38.460 -0.072 0.000 1.136 331 Y HN 0.744 nan 8.280 nan 0.000 0.523 332 T N -0.662 113.872 114.554 -0.033 0.000 2.969 332 T HA 0.162 4.510 4.350 -0.004 0.000 0.250 332 T C 0.540 175.255 174.700 0.026 0.000 1.021 332 T CA 0.008 62.124 62.100 0.027 0.000 1.003 332 T CB -0.267 68.594 68.868 -0.012 0.000 1.040 332 T HN 0.436 nan 8.240 nan 0.000 0.492 333 S N 2.472 118.111 115.700 -0.102 0.000 2.546 333 S HA 0.475 4.943 4.470 -0.004 0.000 0.290 333 S C 0.438 175.142 174.600 0.173 0.000 1.290 333 S CA -0.270 57.932 58.200 0.004 0.000 1.069 333 S CB 0.269 63.429 63.200 -0.066 0.000 0.846 333 S HN 0.894 nan 8.310 nan 0.000 0.495 334 K N 3.353 123.824 120.400 0.118 0.000 2.276 334 K HA 0.327 4.644 4.320 -0.004 0.000 0.283 334 K C -0.040 176.588 176.600 0.047 0.000 1.044 334 K CA -0.544 55.789 56.287 0.078 0.000 0.944 334 K CB 0.022 32.539 32.500 0.028 0.000 1.012 334 K HN 0.587 nan 8.250 nan 0.000 0.472 335 I N 5.492 126.016 120.570 -0.077 0.000 2.587 335 I HA 0.039 4.207 4.170 -0.004 0.000 0.284 335 I C -0.757 175.120 176.117 -0.400 0.000 1.134 335 I CA -1.903 59.182 61.300 -0.359 0.000 1.410 335 I CB 1.143 38.766 38.000 -0.628 0.000 1.392 335 I HN 0.672 nan 8.210 nan 0.000 0.545 336 P HA -0.116 nan 4.420 nan 0.000 0.221 336 P C -0.033 177.137 177.300 -0.217 0.000 1.150 336 P CA 1.114 64.052 63.100 -0.270 0.000 0.800 336 P CB 0.087 31.677 31.700 -0.183 0.000 0.787 337 Y N -0.899 119.309 120.300 -0.155 0.000 2.403 337 Y HA 0.586 5.133 4.550 -0.004 0.000 0.323 337 Y C 0.630 176.554 175.900 0.039 0.000 1.226 337 Y CA -1.957 56.102 58.100 -0.069 0.000 1.235 337 Y CB 0.257 38.653 38.460 -0.106 0.000 1.248 337 Y HN -0.349 nan 8.280 nan 0.000 0.489 338 I N 3.249 123.949 120.570 0.217 0.000 2.575 338 I HA 0.178 4.345 4.170 -0.004 0.000 0.285 338 I C -0.833 175.431 176.117 0.246 0.000 1.085 338 I CA -0.404 60.955 61.300 0.099 0.000 1.403 338 I CB 0.339 38.347 38.000 0.014 0.000 1.409 338 I HN 0.767 nan 8.210 nan 0.000 0.557 339 Y N 2.266 122.549 120.300 -0.028 0.000 2.552 339 Y HA 0.482 5.030 4.550 -0.003 0.000 0.337 339 Y C -1.302 174.483 175.900 -0.192 0.000 1.094 339 Y CA -1.717 56.321 58.100 -0.103 0.000 1.028 339 Y CB 1.032 39.411 38.460 -0.135 0.000 1.321 339 Y HN 0.484 nan 8.280 nan 0.000 0.456 340 D N 2.663 123.028 120.400 -0.059 0.000 2.443 340 D HA 0.298 4.936 4.640 -0.004 0.000 0.221 340 D C -1.507 174.803 176.300 0.016 0.000 1.097 340 D CA -0.336 53.619 54.000 -0.074 0.000 0.865 340 D CB 1.390 42.178 40.800 -0.020 0.000 1.034 340 D HN 0.687 nan 8.370 nan 0.000 0.511 341 V N 4.743 124.628 119.914 -0.049 0.000 2.348 341 V HA 0.311 4.429 4.120 -0.004 0.000 0.270 341 V C -0.410 175.734 176.094 0.084 0.000 1.037 341 V CA -0.259 62.094 62.300 0.089 0.000 0.872 341 V CB 0.892 32.762 31.823 0.078 0.000 1.002 341 V HN 0.550 nan 8.190 nan 0.000 0.464 342 Q N 8.054 127.933 119.800 0.132 0.000 2.227 342 Q HA 0.474 4.812 4.340 -0.004 0.000 0.245 342 Q C -2.340 173.718 176.000 0.097 0.000 0.926 342 Q CA -1.897 53.960 55.803 0.090 0.000 0.895 342 Q CB 1.464 30.255 28.738 0.087 0.000 1.230 342 Q HN 0.595 nan 8.270 nan 0.000 0.450 343 P HA -0.057 nan 4.420 nan 0.000 0.268 343 P C -0.796 176.554 177.300 0.083 0.000 1.204 343 P CA -0.122 63.023 63.100 0.074 0.000 0.768 343 P CB 0.499 32.232 31.700 0.054 0.000 0.842 344 M N 4.494 124.152 119.600 0.096 0.000 2.557 344 M HA 0.141 4.618 4.480 -0.004 0.000 0.328 344 M C -0.005 176.341 176.300 0.076 0.000 1.423 344 M CA -0.056 55.301 55.300 0.094 0.000 1.418 344 M CB -1.266 31.404 32.600 0.116 0.000 1.381 344 M HN 0.390 nan 8.290 nan 0.000 0.467 345 T N 0.258 114.849 114.554 0.062 0.000 2.923 345 T HA 0.436 4.784 4.350 -0.004 0.000 0.281 345 T C 1.080 175.806 174.700 0.044 0.000 0.995 345 T CA -0.478 61.653 62.100 0.050 0.000 0.985 345 T CB 0.817 69.710 68.868 0.042 0.000 1.114 345 T HN 0.529 nan 8.240 nan 0.000 0.548 346 T N 0.904 115.480 114.554 0.038 0.000 2.720 346 T HA -0.085 4.263 4.350 -0.004 0.000 0.268 346 T C 1.709 176.425 174.700 0.025 0.000 1.037 346 T CA 1.815 63.934 62.100 0.031 0.000 1.144 346 T CB -0.428 68.457 68.868 0.028 0.000 0.864 346 T HN 0.718 nan 8.240 nan 0.000 0.444 347 E N 0.888 121.104 120.200 0.025 0.000 2.106 347 E HA -0.009 4.339 4.350 -0.004 0.000 0.192 347 E C 1.967 178.581 176.600 0.023 0.000 0.984 347 E CA 0.363 56.777 56.400 0.022 0.000 0.806 347 E CB -0.501 29.212 29.700 0.022 0.000 0.750 347 E HN 0.258 nan 8.360 nan 0.000 0.458 348 L N 0.563 121.804 121.223 0.030 0.000 2.027 348 L HA -0.014 4.324 4.340 -0.004 0.000 0.206 348 L C 2.049 178.932 176.870 0.022 0.000 1.074 348 L CA 2.055 56.914 54.840 0.033 0.000 0.745 348 L CB -0.981 41.106 42.059 0.048 0.000 0.898 348 L HN 0.102 nan 8.230 nan 0.000 0.433 349 A N -0.951 121.881 122.820 0.021 0.000 1.908 349 A HA -0.306 4.012 4.320 -0.004 0.000 0.218 349 A C 2.346 179.925 177.584 -0.008 0.000 1.181 349 A CA 1.995 54.035 52.037 0.004 0.000 0.627 349 A CB -0.767 18.241 19.000 0.013 0.000 0.818 349 A HN 0.690 nan 8.150 nan 0.000 0.445 350 Q N -0.606 119.194 119.800 0.001 0.000 2.079 350 Q HA -0.157 4.181 4.340 -0.004 0.000 0.200 350 Q C 2.334 178.331 176.000 -0.006 0.000 0.974 350 Q CA 1.806 57.607 55.803 -0.004 0.000 0.840 350 Q CB -0.237 28.504 28.738 0.004 0.000 0.898 350 Q HN 0.612 nan 8.270 nan 0.000 0.430 351 S N 0.117 115.819 115.700 0.002 0.000 2.356 351 S HA -0.136 4.332 4.470 -0.004 0.000 0.223 351 S C 1.926 176.523 174.600 -0.004 0.000 1.032 351 S CA 1.227 59.430 58.200 0.006 0.000 1.005 351 S CB -0.323 62.888 63.200 0.018 0.000 0.867 351 S HN 0.463 nan 8.310 nan 0.000 0.449 352 I N 0.994 121.555 120.570 -0.015 0.000 2.208 352 I HA -0.175 3.993 4.170 -0.004 0.000 0.245 352 I C 2.566 178.639 176.117 -0.072 0.000 1.097 352 I CA 1.563 62.836 61.300 -0.045 0.000 1.363 352 I CB -0.845 37.118 38.000 -0.061 0.000 1.051 352 I HN 0.331 nan 8.210 nan 0.000 0.413 353 T N 0.001 114.516 114.554 -0.065 0.000 2.746 353 T HA -0.166 4.182 4.350 -0.004 0.000 0.267 353 T C 1.480 176.149 174.700 -0.051 0.000 1.039 353 T CA 1.468 63.524 62.100 -0.073 0.000 1.142 353 T CB -0.291 68.543 68.868 -0.056 0.000 0.866 353 T HN 0.312 nan 8.240 nan 0.000 0.444 354 D N 0.805 121.188 120.400 -0.028 0.000 2.219 354 D HA -0.041 4.597 4.640 -0.004 0.000 0.205 354 D C 1.950 178.248 176.300 -0.003 0.000 0.970 354 D CA 0.850 54.841 54.000 -0.015 0.000 0.851 354 D CB -0.292 40.504 40.800 -0.006 0.000 0.943 354 D HN 0.364 nan 8.370 nan 0.000 0.488 355 N N -0.136 118.566 118.700 0.004 0.000 2.356 355 N HA 0.056 4.793 4.740 -0.004 0.000 0.178 355 N C -0.041 175.513 175.510 0.075 0.000 1.075 355 N CA 0.037 53.120 53.050 0.056 0.000 0.889 355 N CB 0.352 38.882 38.487 0.072 0.000 0.999 355 N HN -0.058 nan 8.380 nan 0.000 0.464 356 A N -0.155 122.643 122.820 -0.038 0.000 2.425 356 A HA 0.601 4.918 4.320 -0.004 0.000 0.249 356 A C 0.882 178.428 177.584 -0.064 0.000 1.084 356 A CA 0.401 52.368 52.037 -0.118 0.000 0.781 356 A CB -0.449 18.420 19.000 -0.217 0.000 1.019 356 A HN 0.602 nan 8.150 nan 0.000 0.490 357 G N 0.298 109.051 108.800 -0.079 0.000 2.592 357 G HA2 0.324 4.281 3.960 -0.004 0.000 0.684 357 G HA3 0.324 4.281 3.960 -0.004 0.000 0.684 357 G C -0.025 174.913 174.900 0.064 0.000 1.291 357 G CA -0.089 44.983 45.100 -0.047 0.000 0.891 357 G HN 2.176 nan 8.290 nan 0.000 0.544 358 S N -0.644 115.071 115.700 0.026 0.000 2.614 358 S HA 0.637 5.105 4.470 -0.004 0.000 0.265 358 S C 1.683 176.286 174.600 0.004 0.000 1.303 358 S CA 1.017 59.235 58.200 0.030 0.000 1.000 358 S CB 1.374 64.608 63.200 0.056 0.000 0.935 358 S HN 2.900 nan 8.310 nan 0.000 0.551 359 G N 0.911 109.684 108.800 -0.045 0.000 2.162 359 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.260 359 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.260 359 G C 0.276 175.115 174.900 -0.101 0.000 0.976 359 G CA 0.542 45.601 45.100 -0.067 0.000 0.655 359 G HN 0.746 nan 8.290 nan 0.000 0.533 360 K N -0.830 119.473 120.400 -0.163 0.000 2.506 360 K HA 0.422 4.740 4.320 -0.004 0.000 0.204 360 K C 0.752 177.061 176.600 -0.485 0.000 1.045 360 K CA -0.561 55.595 56.287 -0.218 0.000 1.074 360 K CB 0.813 33.258 32.500 -0.092 0.000 0.842 360 K HN 0.305 nan 8.250 nan 0.000 0.514 361 L N 0.000 120.904 121.223 -0.532 0.000 2.949 361 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 361 L CA 0.000 54.512 54.840 -0.546 0.000 0.813 361 L CB 0.000 41.851 42.059 -0.347 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502