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 3ik2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVNVNIDTN AEKQAISPYI YGTNQDFSNA KVTARRIGGN RSTGYNWENN DATA SEQUENCE DSNAGTDWKN ESDNYWLTLY DVPKEKYNEP ASVYTAFHDK SLAMGVPYSL DATA SEQUENCE VTLQAGGYVA ADQSGPLANT DVAPSSKWKK VEFNKNGPLS LTPDTTDGSV DATA SEQUENCE YMDEFVNYLV NKYGSASGSK GIKGYSLDNE PSLWPSTHPL IHPDKTKCSE DATA SEQUENCE VLDKDTQLAQ VVKKIDPAAE TFGPALFGFS AFNDFNSSPD WSSVKGNYQW DATA SEQUENCE FIDYYLDNMK KNSDAAGKRL LDALDLHWYP EAKGGGQRVT TSDTSNVDCN DATA SEQUENCE KARMQAPRSL WDSTYTEDSW IGQWCKWGLP LIPKVKSSID KYYPGTKLSF DATA SEQUENCE SEYNYGGEDH ISGGIAQADA LGVFGKYGVY FATYWECNSD KNNYVQSAFN DATA SEQUENCE LYNNYDGNNS KYGDTDVKCD TSDINNSSTY ASVTSNDGNK MDIIVMNKNY DATA SEQUENCE TDSINFNFNV SSNKNYTSGQ VWGFDSNSSN ITKRDDVSSI SGNKFTYKIP DATA SEQUENCE ALTAVHIVLL EH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.181 176.300 -0.198 0.000 1.140 1 M CA 0.000 55.216 55.300 -0.140 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.134 0.000 1.302 2 D N 1.530 121.818 120.400 -0.186 0.000 2.256 2 D HA 0.756 5.404 4.640 0.014 0.000 0.246 2 D C -1.135 175.013 176.300 -0.255 0.000 1.042 2 D CA -0.196 53.672 54.000 -0.220 0.000 0.841 2 D CB 2.588 43.298 40.800 -0.149 0.000 1.223 2 D HN 0.493 nan 8.370 nan 0.000 0.470 3 V N 2.942 122.644 119.914 -0.353 0.000 2.638 3 V HA 0.342 4.470 4.120 0.014 0.000 0.306 3 V C -0.376 175.569 176.094 -0.249 0.000 1.052 3 V CA -1.001 61.109 62.300 -0.317 0.000 0.885 3 V CB 1.980 33.510 31.823 -0.489 0.000 0.999 3 V HN 0.409 nan 8.190 nan 0.000 0.424 4 N N 2.784 121.381 118.700 -0.171 0.000 2.479 4 N HA 0.566 5.314 4.740 0.014 0.000 0.285 4 N C -0.819 174.591 175.510 -0.165 0.000 1.075 4 N CA -0.250 52.699 53.050 -0.168 0.000 0.967 4 N CB 2.265 40.683 38.487 -0.115 0.000 1.137 4 N HN 0.398 nan 8.380 nan 0.000 0.472 5 V N 2.529 122.295 119.914 -0.246 0.000 2.443 5 V HA 0.285 4.413 4.120 0.014 0.000 0.293 5 V C -0.519 175.511 176.094 -0.107 0.000 1.021 5 V CA -0.974 61.204 62.300 -0.203 0.000 0.848 5 V CB 1.316 32.916 31.823 -0.372 0.000 0.998 5 V HN 0.507 nan 8.190 nan 0.000 0.424 6 N N 5.352 124.019 118.700 -0.055 0.000 2.457 6 N HA 0.571 5.319 4.740 0.014 0.000 0.250 6 N C -0.710 174.800 175.510 0.001 0.000 0.982 6 N CA -0.169 52.869 53.050 -0.019 0.000 0.941 6 N CB 1.965 40.440 38.487 -0.020 0.000 1.120 6 N HN 0.577 nan 8.380 nan 0.000 0.505 7 I N 0.805 121.392 120.570 0.029 0.000 2.392 7 I HA 0.215 4.393 4.170 0.014 0.000 0.295 7 I C -0.003 176.136 176.117 0.036 0.000 0.985 7 I CA -0.567 60.753 61.300 0.032 0.000 1.221 7 I CB 1.421 39.451 38.000 0.051 0.000 1.366 7 I HN 0.210 nan 8.210 nan 0.000 0.467 8 D N 3.883 124.298 120.400 0.024 0.000 2.469 8 D HA 0.129 4.777 4.640 0.014 0.000 0.251 8 D C 0.872 177.189 176.300 0.028 0.000 1.173 8 D CA -0.425 53.593 54.000 0.030 0.000 0.882 8 D CB 1.534 42.346 40.800 0.020 0.000 1.129 8 D HN 0.647 nan 8.370 nan 0.000 0.549 9 T N 0.300 114.881 114.554 0.046 0.000 3.163 9 T HA -0.032 4.326 4.350 0.014 0.000 0.260 9 T C 0.990 175.706 174.700 0.028 0.000 1.156 9 T CA 0.411 62.536 62.100 0.042 0.000 1.072 9 T CB -0.099 68.818 68.868 0.081 0.000 0.937 9 T HN 0.409 nan 8.240 nan 0.000 0.528 10 N N 0.350 119.064 118.700 0.024 0.000 2.177 10 N HA 0.412 5.160 4.740 0.014 0.000 0.218 10 N C -0.236 175.281 175.510 0.012 0.000 1.182 10 N CA -0.167 52.893 53.050 0.017 0.000 0.882 10 N CB 0.673 39.170 38.487 0.017 0.000 1.052 10 N HN 0.492 nan 8.380 nan 0.000 0.519 11 A N 0.527 123.354 122.820 0.010 0.000 2.413 11 A HA 0.436 4.765 4.320 0.014 0.000 0.307 11 A C -0.149 177.434 177.584 -0.000 0.000 1.087 11 A CA -0.285 51.756 52.037 0.007 0.000 0.750 11 A CB 0.789 19.794 19.000 0.009 0.000 1.296 11 A HN 0.396 nan 8.150 nan 0.000 0.423 12 E N 0.077 120.277 120.200 -0.000 0.000 2.360 12 E HA -0.189 4.169 4.350 0.014 0.000 0.238 12 E C -0.512 176.077 176.600 -0.018 0.000 1.186 12 E CA 0.950 57.345 56.400 -0.008 0.000 0.719 12 E CB -1.343 28.348 29.700 -0.016 0.000 1.236 12 E HN 0.593 nan 8.360 nan 0.000 0.386 13 K N 1.194 121.589 120.400 -0.009 0.000 2.350 13 K HA 0.239 4.567 4.320 0.014 0.000 0.279 13 K C 0.169 176.762 176.600 -0.012 0.000 1.027 13 K CA 0.152 56.432 56.287 -0.011 0.000 0.969 13 K CB 0.751 33.249 32.500 -0.003 0.000 0.954 13 K HN 0.072 nan 8.250 nan 0.000 0.474 14 Q N 1.560 121.349 119.800 -0.018 0.000 2.263 14 Q HA 0.341 4.690 4.340 0.014 0.000 0.262 14 Q C -1.603 174.393 176.000 -0.007 0.000 0.984 14 Q CA -0.383 55.411 55.803 -0.015 0.000 0.813 14 Q CB 1.892 30.607 28.738 -0.040 0.000 1.299 14 Q HN 0.696 nan 8.270 nan 0.000 0.428 15 A N 5.299 128.122 122.820 0.006 0.000 2.545 15 A HA 0.284 4.612 4.320 0.014 0.000 0.253 15 A C -0.197 177.392 177.584 0.009 0.000 1.074 15 A CA 0.150 52.194 52.037 0.011 0.000 0.760 15 A CB -0.328 18.687 19.000 0.025 0.000 1.005 15 A HN 0.774 nan 8.150 nan 0.000 0.506 16 I N 2.969 123.543 120.570 0.006 0.000 2.337 16 I HA 0.093 4.272 4.170 0.014 0.000 0.291 16 I C 1.046 177.142 176.117 -0.035 0.000 1.046 16 I CA -0.036 61.265 61.300 0.002 0.000 1.324 16 I CB 1.223 39.260 38.000 0.061 0.000 1.409 16 I HN 0.681 nan 8.210 nan 0.000 0.494 17 S N 8.890 124.544 115.700 -0.077 0.000 2.533 17 S HA 0.165 4.644 4.470 0.014 0.000 0.282 17 S C -1.023 173.399 174.600 -0.296 0.000 1.304 17 S CA -1.134 56.949 58.200 -0.195 0.000 1.063 17 S CB 0.722 63.804 63.200 -0.198 0.000 0.881 17 S HN 0.462 nan 8.310 nan 0.000 0.493 18 P HA -0.072 nan 4.420 nan 0.000 0.225 18 P C 0.158 177.258 177.300 -0.335 0.000 1.148 18 P CA 1.209 64.094 63.100 -0.358 0.000 0.779 18 P CB -0.197 31.217 31.700 -0.477 0.000 0.780 19 Y N -0.192 120.002 120.300 -0.176 0.000 2.461 19 Y HA 0.187 4.745 4.550 0.014 0.000 0.277 19 Y C 2.237 177.879 175.900 -0.430 0.000 1.182 19 Y CA -0.572 57.363 58.100 -0.275 0.000 1.276 19 Y CB -0.871 37.364 38.460 -0.374 0.000 1.087 19 Y HN -0.070 nan 8.280 nan 0.000 0.519 20 I N -2.910 117.446 120.570 -0.356 0.000 2.830 20 I HA -0.152 4.027 4.170 0.014 0.000 0.263 20 I C 0.180 176.068 176.117 -0.381 0.000 1.230 20 I CA 1.125 62.154 61.300 -0.453 0.000 1.480 20 I CB -0.419 37.271 38.000 -0.515 0.000 1.095 20 I HN 0.052 nan 8.210 nan 0.000 0.455 21 Y N 2.601 122.910 120.300 0.014 0.000 2.882 21 Y HA 0.580 5.138 4.550 0.014 0.000 0.361 21 Y C 1.220 177.371 175.900 0.419 0.000 1.058 21 Y CA -0.606 57.609 58.100 0.192 0.000 1.575 21 Y CB -0.125 38.418 38.460 0.138 0.000 1.383 21 Y HN 0.130 nan 8.280 nan 0.000 0.515 22 G N -0.543 108.468 108.800 0.352 0.000 2.521 22 G HA2 0.530 4.499 3.960 0.014 0.000 0.323 22 G HA3 0.530 4.499 3.960 0.014 0.000 0.323 22 G C -0.894 174.189 174.900 0.305 0.000 1.211 22 G CA -0.451 44.762 45.100 0.190 0.000 0.979 22 G HN 0.089 nan 8.290 nan 0.000 0.490 23 T N -1.362 113.266 114.554 0.123 0.000 2.883 23 T HA 0.328 4.687 4.350 0.014 0.000 0.301 23 T C 0.425 175.143 174.700 0.030 0.000 1.158 23 T CA -0.768 61.364 62.100 0.052 0.000 1.007 23 T CB 1.550 70.224 68.868 -0.325 0.000 1.186 23 T HN 0.364 nan 8.240 nan 0.000 0.499 24 N N 1.183 119.872 118.700 -0.018 0.000 2.392 24 N HA 0.090 4.838 4.740 0.014 0.000 0.177 24 N C -0.467 174.880 175.510 -0.272 0.000 1.066 24 N CA 0.480 53.481 53.050 -0.082 0.000 0.895 24 N CB 0.512 38.926 38.487 -0.121 0.000 0.988 24 N HN 0.481 nan 8.380 nan 0.000 0.457 25 Q N 0.698 120.266 119.800 -0.387 0.000 2.285 25 Q HA 0.258 4.606 4.340 0.014 0.000 0.269 25 Q C -1.482 174.131 176.000 -0.645 0.000 1.030 25 Q CA -0.542 54.979 55.803 -0.469 0.000 0.788 25 Q CB 2.024 30.470 28.738 -0.487 0.000 1.266 25 Q HN -0.034 nan 8.270 nan 0.000 0.438 26 D N 1.849 121.971 120.400 -0.463 0.000 2.443 26 D HA 0.074 4.723 4.640 0.014 0.000 0.239 26 D C -0.524 175.483 176.300 -0.489 0.000 1.136 26 D CA 0.668 54.389 54.000 -0.464 0.000 0.879 26 D CB 0.526 41.182 40.800 -0.240 0.000 1.195 26 D HN 0.344 nan 8.370 nan 0.000 0.443 27 F N 0.314 120.164 119.950 -0.166 0.000 2.404 27 F HA 0.059 4.594 4.527 0.013 0.000 0.339 27 F C 2.025 177.748 175.800 -0.128 0.000 1.105 27 F CA -0.750 57.150 58.000 -0.167 0.000 1.087 27 F CB 1.359 40.213 39.000 -0.243 0.000 1.143 27 F HN 0.248 nan 8.300 nan 0.000 0.491 28 S N 0.999 116.761 115.700 0.104 0.000 2.370 28 S HA -0.219 4.260 4.470 0.014 0.000 0.226 28 S C 0.770 175.375 174.600 0.008 0.000 1.033 28 S CA 1.527 59.742 58.200 0.025 0.000 1.011 28 S CB -0.254 62.951 63.200 0.008 0.000 0.852 28 S HN 0.673 nan 8.310 nan 0.000 0.457 29 N N 0.836 119.536 118.700 0.001 0.000 2.673 29 N HA 0.540 5.289 4.740 0.014 0.000 0.265 29 N C -1.350 174.112 175.510 -0.078 0.000 1.709 29 N CA 0.296 53.323 53.050 -0.039 0.000 0.792 29 N CB 1.110 39.563 38.487 -0.056 0.000 1.286 29 N HN 0.518 nan 8.380 nan 0.000 0.506 30 A N 1.142 123.929 122.820 -0.054 0.000 2.427 30 A HA 0.544 4.872 4.320 0.014 0.000 0.298 30 A C -0.728 176.844 177.584 -0.019 0.000 1.036 30 A CA -0.748 51.215 52.037 -0.124 0.000 0.701 30 A CB 1.199 19.920 19.000 -0.465 0.000 1.250 30 A HN 0.201 nan 8.150 nan 0.000 0.412 31 K N 1.513 121.913 120.400 -0.001 0.000 2.419 31 K HA 0.357 4.685 4.320 0.014 0.000 0.282 31 K C -0.108 176.565 176.600 0.122 0.000 1.056 31 K CA 0.469 56.779 56.287 0.037 0.000 1.035 31 K CB -0.111 32.394 32.500 0.009 0.000 0.921 31 K HN 1.128 nan 8.250 nan 0.000 0.472 32 V N 1.192 121.170 119.914 0.108 0.000 2.919 32 V HA 0.648 4.777 4.120 0.014 0.000 0.316 32 V C 0.405 176.595 176.094 0.159 0.000 1.077 32 V CA -0.034 62.373 62.300 0.179 0.000 0.977 32 V CB 1.745 33.630 31.823 0.103 0.000 1.039 32 V HN 0.819 nan 8.190 nan 0.000 0.441 33 T N -1.848 112.842 114.554 0.227 0.000 3.043 33 T HA 0.751 5.109 4.350 0.014 0.000 0.272 33 T C 0.244 175.094 174.700 0.250 0.000 0.990 33 T CA 0.454 62.688 62.100 0.223 0.000 0.897 33 T CB 0.200 69.229 68.868 0.269 0.000 1.111 33 T HN 1.926 nan 8.240 nan 0.000 0.529 34 A N 0.992 123.914 122.820 0.170 0.000 2.566 34 A HA 0.823 5.152 4.320 0.014 0.000 0.297 34 A C -1.261 176.391 177.584 0.114 0.000 1.059 34 A CA -1.148 50.972 52.037 0.138 0.000 0.691 34 A CB 1.467 20.387 19.000 -0.134 0.000 1.282 34 A HN 0.321 nan 8.150 nan 0.000 0.401 35 R N 0.350 120.982 120.500 0.219 0.000 2.673 35 R HA 0.651 4.999 4.340 0.014 0.000 0.281 35 R C -0.525 176.084 176.300 0.514 0.000 0.991 35 R CA -0.741 55.526 56.100 0.278 0.000 0.896 35 R CB 2.756 33.119 30.300 0.106 0.000 1.201 35 R HN 0.787 nan 8.270 nan 0.000 0.457 36 R N 3.111 123.858 120.500 0.411 0.000 2.562 36 R HA 0.478 4.827 4.340 0.014 0.000 0.298 36 R C -1.049 175.102 176.300 -0.248 0.000 0.961 36 R CA -0.569 55.640 56.100 0.182 0.000 0.881 36 R CB 1.326 31.768 30.300 0.236 0.000 1.159 36 R HN 0.684 nan 8.270 nan 0.000 0.450 37 I N 4.681 124.775 120.570 -0.793 0.000 2.354 37 I HA 0.596 4.775 4.170 0.014 0.000 0.286 37 I C -0.670 175.239 176.117 -0.346 0.000 1.007 37 I CA 0.058 60.751 61.300 -1.012 0.000 1.167 37 I CB 1.070 37.801 38.000 -2.115 0.000 1.320 37 I HN 0.910 nan 8.210 nan 0.000 0.458 38 G N 3.802 112.680 108.800 0.130 0.000 2.494 38 G HA2 0.641 4.609 3.960 0.014 0.000 0.308 38 G HA3 0.641 4.609 3.960 0.014 0.000 0.308 38 G C -0.448 174.816 174.900 0.608 0.000 1.263 38 G CA -0.078 45.264 45.100 0.403 0.000 0.840 38 G HN 1.154 nan 8.290 nan 0.000 0.479 39 G N -0.632 108.425 108.800 0.429 0.000 2.627 39 G HA2 -0.071 3.898 3.960 0.014 0.000 0.214 39 G HA3 -0.071 3.898 3.960 0.014 0.000 0.214 39 G C 0.610 175.677 174.900 0.278 0.000 1.331 39 G CA 0.582 45.828 45.100 0.245 0.000 0.891 39 G HN 1.105 nan 8.290 nan 0.000 0.539 40 N N 0.052 118.856 118.700 0.174 0.000 2.205 40 N HA -0.073 4.676 4.740 0.014 0.000 0.186 40 N C 2.216 177.883 175.510 0.261 0.000 1.015 40 N CA 1.236 54.419 53.050 0.220 0.000 0.862 40 N CB -0.190 38.337 38.487 0.067 0.000 0.986 40 N HN 0.434 nan 8.380 nan 0.000 0.429 41 R N 0.636 121.193 120.500 0.095 0.000 2.235 41 R HA 0.060 4.408 4.340 0.014 0.000 0.213 41 R C 2.029 178.026 176.300 -0.505 0.000 1.059 41 R CA 0.529 56.460 56.100 -0.281 0.000 0.997 41 R CB -0.463 29.431 30.300 -0.677 0.000 0.884 41 R HN 0.401 nan 8.270 nan 0.000 0.462 42 S N -0.474 115.141 115.700 -0.143 0.000 2.383 42 S HA -0.097 4.381 4.470 0.014 0.000 0.227 42 S C 1.865 176.580 174.600 0.191 0.000 1.026 42 S CA 1.511 59.800 58.200 0.149 0.000 0.981 42 S CB -0.354 63.125 63.200 0.466 0.000 0.818 42 S HN 0.137 nan 8.310 nan 0.000 0.472 43 T N 1.636 116.250 114.554 0.101 0.000 2.746 43 T HA 0.049 4.408 4.350 0.014 0.000 0.267 43 T C 1.606 176.238 174.700 -0.112 0.000 1.039 43 T CA 1.528 63.607 62.100 -0.035 0.000 1.142 43 T CB -0.763 67.929 68.868 -0.293 0.000 0.866 43 T HN 0.657 nan 8.240 nan 0.000 0.444 44 G N -0.417 108.311 108.800 -0.120 0.000 3.502 44 G HA2 0.215 4.184 3.960 0.014 0.000 0.267 44 G HA3 0.215 4.184 3.960 0.014 0.000 0.267 44 G C -0.045 174.929 174.900 0.123 0.000 1.090 44 G CA -0.543 44.579 45.100 0.036 0.000 0.795 44 G HN 0.489 nan 8.290 nan 0.000 0.535 45 Y N 2.097 122.407 120.300 0.017 0.000 2.632 45 Y HA 0.260 4.818 4.550 0.014 0.000 0.329 45 Y C -0.051 175.906 175.900 0.094 0.000 1.174 45 Y CA -0.965 57.181 58.100 0.077 0.000 1.469 45 Y CB 0.546 39.133 38.460 0.212 0.000 1.242 45 Y HN 0.093 nan 8.280 nan 0.000 0.540 46 N N 7.905 126.210 118.700 -0.659 0.000 2.457 46 N HA 0.018 4.766 4.740 0.014 0.000 0.250 46 N C 0.605 175.485 175.510 -1.051 0.000 0.982 46 N CA -0.670 52.010 53.050 -0.616 0.000 0.941 46 N CB 0.281 38.547 38.487 -0.368 0.000 1.120 46 N HN 0.968 nan 8.380 nan 0.000 0.505 47 W N 4.577 125.247 121.300 -1.049 0.000 2.467 47 W HA 0.054 4.722 4.660 0.014 0.000 0.275 47 W C 0.450 176.595 176.519 -0.624 0.000 1.239 47 W CA 0.372 57.080 57.345 -1.062 0.000 1.266 47 W CB -0.250 28.151 29.460 -1.766 0.000 1.112 47 W HN 0.522 nan 8.180 nan 0.000 0.576 48 E N 1.431 120.909 120.200 -1.202 0.000 2.106 48 E HA -0.211 4.148 4.350 0.014 0.000 0.192 48 E C 1.444 177.716 176.600 -0.548 0.000 0.984 48 E CA 1.773 57.553 56.400 -1.034 0.000 0.806 48 E CB -0.171 29.009 29.700 -0.867 0.000 0.750 48 E HN 0.391 nan 8.360 nan 0.000 0.458 49 N N -1.426 117.021 118.700 -0.420 0.000 2.118 49 N HA 0.013 4.761 4.740 0.014 0.000 0.226 49 N C -0.047 175.378 175.510 -0.143 0.000 1.305 49 N CA 0.030 52.938 53.050 -0.236 0.000 0.890 49 N CB 0.203 38.570 38.487 -0.199 0.000 1.118 49 N HN -0.047 nan 8.380 nan 0.000 0.511 50 N N -0.165 118.416 118.700 -0.197 0.000 2.965 50 N HA -0.137 4.612 4.740 0.014 0.000 0.232 50 N C -1.334 174.234 175.510 0.097 0.000 0.913 50 N CA 1.145 54.222 53.050 0.044 0.000 0.981 50 N CB -1.400 37.236 38.487 0.249 0.000 1.077 50 N HN 0.411 nan 8.380 nan 0.000 0.589 51 D N 1.240 121.600 120.400 -0.066 0.000 2.423 51 D HA 0.356 5.005 4.640 0.014 0.000 0.238 51 D C 0.940 177.248 176.300 0.014 0.000 1.142 51 D CA 0.654 54.635 54.000 -0.032 0.000 0.884 51 D CB 0.936 41.670 40.800 -0.110 0.000 1.199 51 D HN 0.429 nan 8.370 nan 0.000 0.438 52 S N 0.811 116.546 115.700 0.059 0.000 2.656 52 S HA 0.489 4.968 4.470 0.014 0.000 0.273 52 S C -1.067 173.557 174.600 0.040 0.000 1.168 52 S CA -1.118 57.122 58.200 0.067 0.000 0.817 52 S CB 2.323 65.569 63.200 0.077 0.000 1.146 52 S HN 0.415 nan 8.310 nan 0.000 0.475 53 N N -0.380 118.369 118.700 0.082 0.000 2.296 53 N HA 0.494 5.243 4.740 0.014 0.000 0.294 53 N C 0.650 176.262 175.510 0.170 0.000 1.033 53 N CA -0.128 53.004 53.050 0.137 0.000 0.839 53 N CB 2.190 40.839 38.487 0.268 0.000 1.395 53 N HN 0.820 nan 8.380 nan 0.000 0.479 54 A N 2.651 125.542 122.820 0.117 0.000 2.067 54 A HA 0.202 4.531 4.320 0.014 0.000 0.219 54 A C 1.260 178.897 177.584 0.088 0.000 1.158 54 A CA 1.511 53.594 52.037 0.077 0.000 0.661 54 A CB -1.044 18.017 19.000 0.103 0.000 0.801 54 A HN 1.091 nan 8.150 nan 0.000 0.452 55 G N -1.137 107.750 108.800 0.146 0.000 2.575 55 G HA2 -0.346 3.622 3.960 0.014 0.000 0.267 55 G HA3 -0.346 3.622 3.960 0.014 0.000 0.267 55 G C 0.951 175.833 174.900 -0.030 0.000 1.264 55 G CA 1.298 46.406 45.100 0.013 0.000 0.935 55 G HN 1.336 nan 8.290 nan 0.000 0.568 56 T N -2.183 112.307 114.554 -0.108 0.000 3.113 56 T HA 0.085 4.443 4.350 0.014 0.000 0.263 56 T C 1.510 176.185 174.700 -0.043 0.000 1.143 56 T CA 1.778 63.833 62.100 -0.074 0.000 1.090 56 T CB -0.079 68.732 68.868 -0.095 0.000 0.922 56 T HN 0.460 nan 8.240 nan 0.000 0.521 57 D N 0.257 120.644 120.400 -0.023 0.000 2.218 57 D HA -0.040 4.609 4.640 0.014 0.000 0.204 57 D C 0.356 176.806 176.300 0.250 0.000 0.976 57 D CA 0.881 54.920 54.000 0.064 0.000 0.853 57 D CB 0.040 40.862 40.800 0.036 0.000 0.939 57 D HN 0.607 nan 8.370 nan 0.000 0.481 58 W N 0.522 121.768 121.300 -0.090 0.000 1.660 58 W HA 0.189 4.856 4.660 0.011 0.000 0.312 58 W C -0.424 176.062 176.519 -0.055 0.000 0.987 58 W CA -0.532 56.767 57.345 -0.078 0.000 1.268 58 W CB 0.158 29.551 29.460 -0.111 0.000 1.360 58 W HN -0.165 nan 8.180 nan 0.000 0.352 59 K N 1.596 121.902 120.400 -0.157 0.000 3.160 59 K HA -0.297 4.032 4.320 0.014 0.000 0.280 59 K C 0.342 176.909 176.600 -0.054 0.000 1.154 59 K CA 1.204 57.383 56.287 -0.179 0.000 0.822 59 K CB -1.590 30.715 32.500 -0.326 0.000 1.239 59 K HN 0.455 nan 8.250 nan 0.000 0.489 60 N N 0.069 118.778 118.700 0.015 0.000 2.727 60 N HA -0.216 4.532 4.740 0.014 0.000 0.249 60 N C -0.357 175.198 175.510 0.075 0.000 1.048 60 N CA 1.511 54.608 53.050 0.079 0.000 0.714 60 N CB -0.610 37.924 38.487 0.079 0.000 0.959 60 N HN 0.707 nan 8.380 nan 0.000 0.544 61 E N 0.102 120.352 120.200 0.084 0.000 2.259 61 E HA 0.265 4.624 4.350 0.014 0.000 0.281 61 E C -0.674 175.959 176.600 0.055 0.000 1.037 61 E CA -0.186 56.260 56.400 0.076 0.000 0.854 61 E CB 0.614 30.412 29.700 0.162 0.000 1.051 61 E HN 0.087 nan 8.360 nan 0.000 0.409 62 S N 4.237 119.928 115.700 -0.014 0.000 2.457 62 S HA 0.315 4.794 4.470 0.014 0.000 0.289 62 S C -0.868 173.717 174.600 -0.025 0.000 1.163 62 S CA -0.657 57.504 58.200 -0.065 0.000 1.078 62 S CB 0.754 63.833 63.200 -0.202 0.000 0.987 62 S HN 0.659 nan 8.310 nan 0.000 0.482 63 D N 1.128 121.534 120.400 0.010 0.000 2.792 63 D HA 0.134 4.783 4.640 0.014 0.000 0.335 63 D C -0.539 175.800 176.300 0.065 0.000 1.353 63 D CA -0.709 53.316 54.000 0.042 0.000 0.839 63 D CB -0.153 40.702 40.800 0.091 0.000 1.396 63 D HN 0.326 nan 8.370 nan 0.000 0.479 64 N N -0.571 118.163 118.700 0.057 0.000 2.295 64 N HA 0.004 4.752 4.740 0.014 0.000 0.221 64 N C 0.784 176.369 175.510 0.124 0.000 1.129 64 N CA -0.400 52.665 53.050 0.025 0.000 0.836 64 N CB -0.632 37.774 38.487 -0.135 0.000 1.040 64 N HN 0.470 nan 8.380 nan 0.000 0.494 65 Y N 0.318 120.672 120.300 0.091 0.000 2.114 65 Y HA -0.205 4.353 4.550 0.013 0.000 0.282 65 Y C 1.233 177.324 175.900 0.319 0.000 1.165 65 Y CA 1.828 60.010 58.100 0.138 0.000 1.148 65 Y CB -0.181 38.335 38.460 0.094 0.000 0.972 65 Y HN 0.088 nan 8.280 nan 0.000 0.504 66 W N 0.326 121.702 121.300 0.128 0.000 2.402 66 W HA -0.113 4.555 4.660 0.013 0.000 0.286 66 W C 2.256 178.871 176.519 0.160 0.000 1.221 66 W CA 1.213 58.650 57.345 0.153 0.000 1.257 66 W CB -0.952 28.709 29.460 0.336 0.000 1.120 66 W HN 0.150 nan 8.180 nan 0.000 0.551 67 L N -0.113 121.286 121.223 0.292 0.000 2.042 67 L HA -0.286 4.063 4.340 0.014 0.000 0.210 67 L C 2.668 179.596 176.870 0.097 0.000 1.076 67 L CA 2.262 57.197 54.840 0.158 0.000 0.749 67 L CB -1.418 40.594 42.059 -0.078 0.000 0.893 67 L HN 0.034 nan 8.230 nan 0.000 0.432 68 T N -2.267 112.285 114.554 -0.004 0.000 2.809 68 T HA -0.165 4.194 4.350 0.014 0.000 0.260 68 T C 1.858 176.471 174.700 -0.144 0.000 1.039 68 T CA 0.805 62.879 62.100 -0.043 0.000 1.141 68 T CB -0.550 68.286 68.868 -0.054 0.000 0.869 68 T HN 0.117 nan 8.240 nan 0.000 0.437 69 L N 0.336 121.364 121.223 -0.326 0.000 2.081 69 L HA 0.011 4.359 4.340 0.014 0.000 0.212 69 L C 1.755 178.266 176.870 -0.598 0.000 1.080 69 L CA 1.668 56.177 54.840 -0.551 0.000 0.754 69 L CB -0.796 40.764 42.059 -0.832 0.000 0.893 69 L HN 0.402 nan 8.230 nan 0.000 0.433 70 Y N -0.355 119.848 120.300 -0.161 0.000 2.468 70 Y HA 0.142 4.701 4.550 0.015 0.000 0.268 70 Y C 0.486 176.374 175.900 -0.019 0.000 1.177 70 Y CA -0.237 57.800 58.100 -0.106 0.000 1.265 70 Y CB -0.013 38.364 38.460 -0.139 0.000 1.103 70 Y HN 0.194 nan 8.280 nan 0.000 0.522 71 D N -0.335 120.102 120.400 0.063 0.000 2.800 71 D HA -0.152 4.496 4.640 0.014 0.000 0.232 71 D C -0.555 175.825 176.300 0.133 0.000 1.137 71 D CA 0.391 54.435 54.000 0.072 0.000 0.718 71 D CB -1.479 39.337 40.800 0.027 0.000 1.084 71 D HN 0.021 nan 8.370 nan 0.000 0.432 72 V N 1.498 121.533 119.914 0.203 0.000 2.521 72 V HA 0.154 4.283 4.120 0.014 0.000 0.286 72 V C -1.184 175.049 176.094 0.231 0.000 1.034 72 V CA -0.712 61.733 62.300 0.243 0.000 1.045 72 V CB 0.646 32.668 31.823 0.331 0.000 0.974 72 V HN 0.044 nan 8.190 nan 0.000 0.480 73 P HA 0.134 nan 4.420 nan 0.000 0.272 73 P C 0.592 177.710 177.300 -0.303 0.000 1.223 73 P CA -0.587 62.493 63.100 -0.033 0.000 0.784 73 P CB 0.680 32.363 31.700 -0.028 0.000 0.923 74 K N 2.412 122.455 120.400 -0.596 0.000 2.211 74 K HA -0.173 4.156 4.320 0.014 0.000 0.204 74 K C 1.183 177.312 176.600 -0.785 0.000 1.047 74 K CA 1.438 56.878 56.287 -1.413 0.000 0.935 74 K CB -0.176 31.798 32.500 -0.877 0.000 0.728 74 K HN 0.431 nan 8.250 nan 0.000 0.452 75 E N 1.768 121.760 120.200 -0.347 0.000 2.481 75 E HA -0.091 4.267 4.350 0.014 0.000 0.195 75 E C 0.601 177.159 176.600 -0.069 0.000 1.047 75 E CA 0.656 56.959 56.400 -0.162 0.000 0.867 75 E CB 0.193 29.837 29.700 -0.093 0.000 0.858 75 E HN 0.412 nan 8.360 nan 0.000 0.513 76 K N -0.091 120.280 120.400 -0.048 0.000 2.372 76 K HA 0.202 4.530 4.320 0.014 0.000 0.200 76 K C 1.224 177.937 176.600 0.189 0.000 1.022 76 K CA -0.258 56.076 56.287 0.077 0.000 1.125 76 K CB 0.103 32.671 32.500 0.113 0.000 0.855 76 K HN 0.148 nan 8.250 nan 0.000 0.524 77 Y N 0.956 121.291 120.300 0.059 0.000 2.241 77 Y HA -0.266 4.292 4.550 0.014 0.000 0.286 77 Y C 1.109 177.029 175.900 0.034 0.000 1.166 77 Y CA 0.829 58.964 58.100 0.060 0.000 1.203 77 Y CB -0.007 38.481 38.460 0.047 0.000 0.977 77 Y HN 0.264 nan 8.280 nan 0.000 0.529 78 N N -0.383 118.421 118.700 0.173 0.000 2.205 78 N HA 0.002 4.750 4.740 0.014 0.000 0.201 78 N C -0.022 175.496 175.510 0.013 0.000 1.128 78 N CA -0.185 52.901 53.050 0.060 0.000 0.867 78 N CB 0.352 38.863 38.487 0.039 0.000 0.996 78 N HN 0.197 nan 8.380 nan 0.000 0.503 79 E N 3.067 123.300 120.200 0.055 0.000 2.366 79 E HA 0.063 4.421 4.350 0.014 0.000 0.266 79 E C -2.285 174.306 176.600 -0.015 0.000 1.015 79 E CA -2.097 54.329 56.400 0.045 0.000 0.906 79 E CB 0.654 30.420 29.700 0.110 0.000 0.979 79 E HN 0.004 nan 8.360 nan 0.000 0.443 80 P HA -0.068 nan 4.420 nan 0.000 0.264 80 P C -0.192 177.009 177.300 -0.165 0.000 1.183 80 P CA 0.928 63.833 63.100 -0.326 0.000 0.763 80 P CB 0.777 32.126 31.700 -0.585 0.000 0.807 81 A N 2.602 125.458 122.820 0.061 0.000 2.829 81 A HA -0.266 4.062 4.320 0.014 0.000 0.267 81 A C 1.946 179.772 177.584 0.403 0.000 1.370 81 A CA 1.561 53.791 52.037 0.322 0.000 0.900 81 A CB -2.773 16.510 19.000 0.471 0.000 1.044 81 A HN 0.662 nan 8.150 nan 0.000 0.691 82 S N -1.267 114.616 115.700 0.304 0.000 2.402 82 S HA -0.164 4.314 4.470 0.014 0.000 0.233 82 S C 1.692 176.492 174.600 0.334 0.000 1.030 82 S CA 1.692 60.078 58.200 0.310 0.000 1.003 82 S CB -0.730 62.620 63.200 0.251 0.000 0.813 82 S HN 1.121 nan 8.310 nan 0.000 0.477 83 V N 0.686 120.824 119.914 0.374 0.000 2.295 83 V HA -0.163 3.965 4.120 0.014 0.000 0.246 83 V C 2.284 178.471 176.094 0.155 0.000 1.049 83 V CA 2.042 64.498 62.300 0.259 0.000 1.024 83 V CB -1.021 30.973 31.823 0.284 0.000 0.648 83 V HN 0.590 nan 8.190 nan 0.000 0.447 84 Y N 0.890 121.233 120.300 0.071 0.000 2.263 84 Y HA -0.217 4.341 4.550 0.014 0.000 0.292 84 Y C 2.937 179.030 175.900 0.322 0.000 1.130 84 Y CA 1.400 59.580 58.100 0.132 0.000 1.179 84 Y CB -0.431 38.207 38.460 0.297 0.000 0.998 84 Y HN 0.461 nan 8.280 nan 0.000 0.532 85 T N -2.342 112.539 114.554 0.546 0.000 2.857 85 T HA -0.108 4.251 4.350 0.014 0.000 0.266 85 T C 2.051 176.972 174.700 0.369 0.000 1.048 85 T CA 0.837 63.261 62.100 0.540 0.000 1.139 85 T CB -0.554 68.610 68.868 0.495 0.000 0.874 85 T HN 0.278 nan 8.240 nan 0.000 0.455 86 A N 1.230 124.220 122.820 0.283 0.000 1.877 86 A HA 0.073 4.402 4.320 0.014 0.000 0.216 86 A C 2.040 179.715 177.584 0.152 0.000 1.186 86 A CA 1.566 53.723 52.037 0.199 0.000 0.620 86 A CB -1.282 17.840 19.000 0.203 0.000 0.822 86 A HN 0.521 nan 8.150 nan 0.000 0.443 87 F N 0.162 120.100 119.950 -0.020 0.000 2.043 87 F HA -0.280 4.256 4.527 0.014 0.000 0.297 87 F C 2.311 178.075 175.800 -0.059 0.000 1.121 87 F CA 2.676 60.605 58.000 -0.118 0.000 1.199 87 F CB -0.643 38.086 39.000 -0.453 0.000 0.968 87 F HN 0.459 nan 8.300 nan 0.000 0.478 88 H N -0.056 118.921 119.070 -0.155 0.000 2.423 88 H HA -0.077 4.487 4.556 0.014 0.000 0.297 88 H C 1.852 176.982 175.328 -0.330 0.000 1.075 88 H CA 1.925 57.744 56.048 -0.382 0.000 1.342 88 H CB -0.639 28.850 29.762 -0.454 0.000 1.395 88 H HN 0.264 nan 8.280 nan 0.000 0.530 89 D N 0.140 120.449 120.400 -0.151 0.000 2.123 89 D HA -0.146 4.502 4.640 0.014 0.000 0.196 89 D C 2.060 178.237 176.300 -0.204 0.000 0.992 89 D CA 1.101 55.031 54.000 -0.117 0.000 0.833 89 D CB -0.113 40.725 40.800 0.064 0.000 0.954 89 D HN 0.381 nan 8.370 nan 0.000 0.455 90 K N 0.268 120.539 120.400 -0.215 0.000 2.057 90 K HA -0.051 4.278 4.320 0.014 0.000 0.206 90 K C 2.191 178.610 176.600 -0.302 0.000 1.050 90 K CA 0.862 57.017 56.287 -0.219 0.000 0.935 90 K CB 0.075 32.464 32.500 -0.184 0.000 0.715 90 K HN -0.102 nan 8.250 nan 0.000 0.439 91 S N 1.371 116.795 115.700 -0.460 0.000 2.365 91 S HA -0.168 4.311 4.470 0.014 0.000 0.225 91 S C 1.828 176.228 174.600 -0.334 0.000 1.039 91 S CA 1.423 59.372 58.200 -0.418 0.000 1.033 91 S CB -0.272 62.643 63.200 -0.474 0.000 0.887 91 S HN 0.250 nan 8.310 nan 0.000 0.447 92 L N 0.890 121.851 121.223 -0.437 0.000 2.046 92 L HA -0.118 4.230 4.340 0.014 0.000 0.208 92 L C 2.753 179.517 176.870 -0.178 0.000 1.077 92 L CA 1.180 55.832 54.840 -0.315 0.000 0.747 92 L CB -0.659 41.181 42.059 -0.366 0.000 0.896 92 L HN 0.324 nan 8.230 nan 0.000 0.432 93 A N -0.339 122.384 122.820 -0.162 0.000 1.972 93 A HA -0.197 4.132 4.320 0.014 0.000 0.219 93 A C 2.214 179.741 177.584 -0.095 0.000 1.169 93 A CA 1.675 53.648 52.037 -0.106 0.000 0.635 93 A CB -0.455 18.491 19.000 -0.091 0.000 0.810 93 A HN 0.407 nan 8.150 nan 0.000 0.446 94 M N -1.506 118.025 119.600 -0.115 0.000 2.595 94 M HA 0.155 4.643 4.480 0.014 0.000 0.248 94 M C 1.348 177.607 176.300 -0.068 0.000 1.119 94 M CA 0.770 56.016 55.300 -0.090 0.000 1.079 94 M CB 0.183 32.722 32.600 -0.102 0.000 1.472 94 M HN 0.613 nan 8.290 nan 0.000 0.501 95 G N 1.024 109.779 108.800 -0.074 0.000 2.143 95 G HA2 -0.205 3.764 3.960 0.014 0.000 0.248 95 G HA3 -0.205 3.764 3.960 0.014 0.000 0.248 95 G C -0.007 174.882 174.900 -0.018 0.000 0.991 95 G CA -0.196 44.878 45.100 -0.043 0.000 0.689 95 G HN 0.323 nan 8.290 nan 0.000 0.522 96 V N 1.886 121.777 119.914 -0.039 0.000 2.427 96 V HA 0.246 4.375 4.120 0.014 0.000 0.268 96 V C -0.025 176.099 176.094 0.050 0.000 1.046 96 V CA -0.396 61.911 62.300 0.012 0.000 0.970 96 V CB 1.354 33.162 31.823 -0.025 0.000 1.001 96 V HN 0.213 nan 8.190 nan 0.000 0.476 97 P HA -0.036 nan 4.420 nan 0.000 0.233 97 P C -0.268 177.149 177.300 0.194 0.000 1.167 97 P CA 0.841 64.063 63.100 0.204 0.000 0.770 97 P CB 0.128 32.038 31.700 0.349 0.000 0.837 98 Y N -0.312 120.015 120.300 0.045 0.000 2.331 98 Y HA 0.385 4.944 4.550 0.014 0.000 0.326 98 Y C -0.674 175.244 175.900 0.030 0.000 1.020 98 Y CA -0.673 57.384 58.100 -0.073 0.000 1.136 98 Y CB 1.697 39.943 38.460 -0.356 0.000 1.157 98 Y HN -0.350 nan 8.280 nan 0.000 0.444 99 S N 6.043 121.762 115.700 0.030 0.000 2.442 99 S HA 0.411 4.889 4.470 0.014 0.000 0.297 99 S C -1.279 173.324 174.600 0.005 0.000 1.131 99 S CA -0.564 57.703 58.200 0.111 0.000 1.092 99 S CB 0.996 64.214 63.200 0.029 0.000 0.998 99 S HN 0.558 nan 8.310 nan 0.000 0.478 100 L N 6.442 127.740 121.223 0.126 0.000 2.265 100 L HA 0.668 5.017 4.340 0.014 0.000 0.289 100 L C -0.476 176.239 176.870 -0.258 0.000 1.033 100 L CA -0.454 54.246 54.840 -0.233 0.000 0.814 100 L CB 0.889 42.628 42.059 -0.535 0.000 1.203 100 L HN 0.466 nan 8.230 nan 0.000 0.423 101 V N 1.689 121.372 119.914 -0.384 0.000 2.715 101 V HA 0.736 4.865 4.120 0.014 0.000 0.310 101 V C -0.016 176.034 176.094 -0.073 0.000 1.054 101 V CA -0.322 61.782 62.300 -0.327 0.000 0.928 101 V CB 1.729 33.394 31.823 -0.263 0.000 1.007 101 V HN 0.769 nan 8.190 nan 0.000 0.437 102 T N 5.820 120.453 114.554 0.132 0.000 2.795 102 T HA 0.668 5.026 4.350 0.014 0.000 0.282 102 T C -0.153 174.826 174.700 0.465 0.000 0.980 102 T CA -0.235 62.049 62.100 0.306 0.000 1.012 102 T CB 0.958 70.034 68.868 0.346 0.000 0.936 102 T HN 0.649 nan 8.240 nan 0.000 0.457 103 L N 2.428 123.862 121.223 0.353 0.000 2.352 103 L HA 0.561 4.909 4.340 0.014 0.000 0.269 103 L C -0.002 177.081 176.870 0.355 0.000 1.034 103 L CA -1.262 53.778 54.840 0.334 0.000 0.806 103 L CB 1.098 43.255 42.059 0.164 0.000 1.244 103 L HN 0.424 nan 8.230 nan 0.000 0.447 104 Q N 0.422 120.444 119.800 0.371 0.000 2.256 104 Q HA 0.587 4.936 4.340 0.014 0.000 0.257 104 Q C -0.030 176.178 176.000 0.347 0.000 0.936 104 Q CA -0.081 55.910 55.803 0.314 0.000 0.903 104 Q CB 1.971 30.863 28.738 0.257 0.000 1.263 104 Q HN 0.700 nan 8.270 nan 0.000 0.440 105 A N 1.196 124.177 122.820 0.269 0.000 2.530 105 A HA 0.317 4.646 4.320 0.014 0.000 0.214 105 A C 1.558 179.042 177.584 -0.166 0.000 1.352 105 A CA 0.486 52.733 52.037 0.350 0.000 1.035 105 A CB -0.115 19.220 19.000 0.558 0.000 1.296 105 A HN 0.772 nan 8.150 nan 0.000 0.563 106 G N 0.243 108.672 108.800 -0.618 0.000 2.505 106 G HA2 0.170 4.138 3.960 0.014 0.000 0.220 106 G HA3 0.170 4.138 3.960 0.014 0.000 0.220 106 G C 1.318 175.814 174.900 -0.674 0.000 1.145 106 G CA 1.820 46.083 45.100 -1.395 0.000 0.761 106 G HN 1.730 nan 8.290 nan 0.000 0.571 107 G N -2.853 105.687 108.800 -0.433 0.000 3.110 107 G HA2 0.004 3.973 3.960 0.014 0.000 0.205 107 G HA3 0.004 3.973 3.960 0.014 0.000 0.205 107 G C -0.069 174.423 174.900 -0.679 0.000 1.019 107 G CA -0.061 44.757 45.100 -0.470 0.000 0.826 107 G HN 0.475 nan 8.290 nan 0.000 0.481 108 Y N -0.369 119.768 120.300 -0.272 0.000 2.597 108 Y HA 0.641 5.199 4.550 0.014 0.000 0.340 108 Y C -0.051 175.834 175.900 -0.024 0.000 1.097 108 Y CA -0.708 57.297 58.100 -0.160 0.000 1.037 108 Y CB 2.473 40.766 38.460 -0.278 0.000 1.305 108 Y HN 0.598 nan 8.280 nan 0.000 0.463 109 V N -1.005 119.115 119.914 0.343 0.000 3.078 109 V HA 0.972 5.100 4.120 0.014 0.000 0.311 109 V C -0.289 176.010 176.094 0.341 0.000 1.138 109 V CA -1.442 61.036 62.300 0.296 0.000 1.007 109 V CB 1.376 33.241 31.823 0.071 0.000 1.045 109 V HN 1.033 nan 8.190 nan 0.000 0.432 110 A N 1.844 124.735 122.820 0.119 0.000 2.520 110 A HA 0.641 4.969 4.320 0.014 0.000 0.245 110 A C 1.338 178.795 177.584 -0.212 0.000 1.072 110 A CA 0.377 52.266 52.037 -0.246 0.000 0.761 110 A CB 0.441 19.297 19.000 -0.239 0.000 1.004 110 A HN 2.137 nan 8.150 nan 0.000 0.499 111 A N 2.201 124.845 122.820 -0.295 0.000 2.081 111 A HA 0.341 4.670 4.320 0.014 0.000 0.214 111 A C 0.675 178.138 177.584 -0.202 0.000 1.158 111 A CA 1.424 53.337 52.037 -0.206 0.000 0.724 111 A CB -0.278 18.616 19.000 -0.176 0.000 0.826 111 A HN 0.964 nan 8.150 nan 0.000 0.463 112 D N -3.160 117.097 120.400 -0.238 0.000 2.895 112 D HA 0.361 5.009 4.640 0.014 0.000 0.320 112 D C -0.505 175.702 176.300 -0.155 0.000 1.249 112 D CA -0.549 53.346 54.000 -0.175 0.000 0.997 112 D CB 0.091 40.796 40.800 -0.159 0.000 1.430 112 D HN -0.062 nan 8.370 nan 0.000 0.558 113 Q N -0.501 119.232 119.800 -0.110 0.000 2.324 113 Q HA 0.269 4.617 4.340 0.014 0.000 0.373 113 Q C -0.048 175.912 176.000 -0.067 0.000 0.909 113 Q CA -0.248 55.509 55.803 -0.077 0.000 1.135 113 Q CB 0.894 29.602 28.738 -0.051 0.000 1.313 113 Q HN 0.511 nan 8.270 nan 0.000 0.417 114 S N -1.328 114.315 115.700 -0.095 0.000 2.603 114 S HA 0.317 4.796 4.470 0.014 0.000 0.220 114 S C 1.106 175.673 174.600 -0.055 0.000 0.967 114 S CA 0.216 58.370 58.200 -0.077 0.000 0.920 114 S CB 0.135 63.276 63.200 -0.098 0.000 0.773 114 S HN 0.600 nan 8.310 nan 0.000 0.529 115 G N 1.606 110.381 108.800 -0.042 0.000 2.527 115 G HA2 -0.137 3.831 3.960 0.014 0.000 0.227 115 G HA3 -0.137 3.831 3.960 0.014 0.000 0.227 115 G C -3.196 171.693 174.900 -0.019 0.000 1.291 115 G CA -0.731 44.363 45.100 -0.010 0.000 0.904 115 G HN 0.373 nan 8.290 nan 0.000 0.577 116 P HA 0.437 nan 4.420 nan 0.000 0.263 116 P C -0.141 177.140 177.300 -0.032 0.000 1.195 116 P CA -0.182 62.901 63.100 -0.028 0.000 0.762 116 P CB 0.471 32.138 31.700 -0.055 0.000 0.799 117 L N 3.074 124.288 121.223 -0.016 0.000 2.379 117 L HA 0.563 4.911 4.340 0.014 0.000 0.269 117 L C 0.835 177.707 176.870 0.004 0.000 1.084 117 L CA -0.800 54.035 54.840 -0.008 0.000 0.802 117 L CB 0.272 42.347 42.059 0.026 0.000 1.175 117 L HN 0.352 nan 8.230 nan 0.000 0.448 118 A N 1.792 124.613 122.820 0.003 0.000 2.286 118 A HA 0.358 4.687 4.320 0.014 0.000 0.286 118 A C 1.017 178.612 177.584 0.019 0.000 1.097 118 A CA -0.449 51.588 52.037 0.000 0.000 0.821 118 A CB 0.141 19.135 19.000 -0.009 0.000 1.076 118 A HN 0.789 nan 8.150 nan 0.000 0.490 119 N N 0.511 119.214 118.700 0.005 0.000 2.364 119 N HA -0.108 4.640 4.740 0.014 0.000 0.183 119 N C 1.356 176.869 175.510 0.004 0.000 1.022 119 N CA 1.877 54.929 53.050 0.004 0.000 0.883 119 N CB -0.343 38.137 38.487 -0.011 0.000 0.965 119 N HN 0.704 nan 8.380 nan 0.000 0.438 120 T N 0.659 115.214 114.554 0.002 0.000 3.007 120 T HA -0.046 4.312 4.350 0.014 0.000 0.270 120 T C 0.701 175.411 174.700 0.016 0.000 1.107 120 T CA 0.747 62.847 62.100 -0.000 0.000 1.118 120 T CB -0.009 68.855 68.868 -0.006 0.000 0.889 120 T HN 0.185 nan 8.240 nan 0.000 0.506 121 D N 1.182 121.611 120.400 0.048 0.000 2.328 121 D HA 0.105 4.753 4.640 0.014 0.000 0.226 121 D C 0.745 177.165 176.300 0.201 0.000 1.066 121 D CA -0.027 54.036 54.000 0.106 0.000 0.861 121 D CB -0.242 40.617 40.800 0.099 0.000 0.912 121 D HN 0.219 nan 8.370 nan 0.000 0.521 122 V N 1.333 121.288 119.914 0.068 0.000 2.752 122 V HA 0.055 4.183 4.120 0.014 0.000 0.306 122 V C 0.358 176.345 176.094 -0.179 0.000 1.099 122 V CA -0.452 61.810 62.300 -0.063 0.000 1.240 122 V CB 0.292 32.055 31.823 -0.099 0.000 0.887 122 V HN 0.234 nan 8.190 nan 0.000 0.499 123 A N 9.030 131.510 122.820 -0.566 0.000 2.445 123 A HA 0.598 4.927 4.320 0.014 0.000 0.242 123 A C -1.950 175.219 177.584 -0.691 0.000 1.075 123 A CA -0.954 50.548 52.037 -0.892 0.000 0.777 123 A CB -0.090 17.758 19.000 -1.919 0.000 1.013 123 A HN 0.890 nan 8.150 nan 0.000 0.493 124 P HA 0.367 nan 4.420 nan 0.000 0.279 124 P C -0.429 176.813 177.300 -0.096 0.000 1.239 124 P CA 0.063 62.958 63.100 -0.342 0.000 0.789 124 P CB 1.227 32.891 31.700 -0.059 0.000 0.933 125 S N -0.053 115.669 115.700 0.037 0.000 2.636 125 S HA 0.226 4.704 4.470 0.014 0.000 0.266 125 S C 0.879 175.518 174.600 0.065 0.000 1.147 125 S CA -0.004 58.236 58.200 0.067 0.000 0.815 125 S CB 0.301 63.557 63.200 0.094 0.000 1.119 125 S HN 0.366 nan 8.310 nan 0.000 0.470 126 S N 0.077 115.780 115.700 0.004 0.000 2.500 126 S HA -0.006 4.472 4.470 0.014 0.000 0.239 126 S C 1.148 175.684 174.600 -0.106 0.000 0.989 126 S CA 0.961 59.141 58.200 -0.035 0.000 0.951 126 S CB -0.571 62.603 63.200 -0.044 0.000 0.759 126 S HN 0.635 nan 8.310 nan 0.000 0.523 127 K N 0.039 120.332 120.400 -0.179 0.000 2.426 127 K HA 0.281 4.609 4.320 0.014 0.000 0.193 127 K C -0.652 175.470 176.600 -0.796 0.000 1.028 127 K CA 0.163 56.152 56.287 -0.497 0.000 1.047 127 K CB 0.154 32.288 32.500 -0.610 0.000 0.821 127 K HN 0.576 nan 8.250 nan 0.000 0.513 128 W N 0.554 121.819 121.300 -0.059 0.000 2.883 128 W HA 0.405 5.073 4.660 0.014 0.000 0.335 128 W C -0.407 176.131 176.519 0.032 0.000 1.083 128 W CA -1.086 56.247 57.345 -0.021 0.000 1.233 128 W CB 1.175 30.587 29.460 -0.081 0.000 1.412 128 W HN -0.475 nan 8.180 nan 0.000 0.490 129 K N 2.554 123.118 120.400 0.275 0.000 2.159 129 K HA 0.341 4.669 4.320 0.014 0.000 0.266 129 K C -0.060 176.634 176.600 0.156 0.000 0.975 129 K CA -1.069 55.304 56.287 0.144 0.000 0.865 129 K CB 1.356 33.857 32.500 0.001 0.000 1.087 129 K HN 0.197 nan 8.250 nan 0.000 0.446 130 K N 1.954 122.363 120.400 0.016 0.000 2.368 130 K HA 0.135 4.464 4.320 0.014 0.000 0.282 130 K C -0.326 176.069 176.600 -0.341 0.000 1.035 130 K CA -0.296 55.819 56.287 -0.288 0.000 0.973 130 K CB 0.671 33.017 32.500 -0.257 0.000 0.957 130 K HN 0.277 nan 8.250 nan 0.000 0.474 131 V N 4.914 124.574 119.914 -0.422 0.000 2.530 131 V HA 0.097 4.225 4.120 0.014 0.000 0.282 131 V C 0.486 176.301 176.094 -0.465 0.000 1.048 131 V CA -0.131 61.955 62.300 -0.356 0.000 0.997 131 V CB 0.981 32.647 31.823 -0.262 0.000 0.987 131 V HN 0.596 nan 8.190 nan 0.000 0.477 132 E N 3.098 123.041 120.200 -0.429 0.000 2.256 132 E HA 0.405 4.764 4.350 0.014 0.000 0.267 132 E C 0.014 176.559 176.600 -0.091 0.000 0.892 132 E CA -0.677 55.509 56.400 -0.357 0.000 0.775 132 E CB 1.814 31.374 29.700 -0.233 0.000 1.207 132 E HN 0.427 nan 8.360 nan 0.000 0.420 133 F N 0.310 120.289 119.950 0.048 0.000 2.234 133 F HA 0.041 4.576 4.527 0.014 0.000 0.296 133 F C 0.943 176.820 175.800 0.129 0.000 1.089 133 F CA 0.534 58.581 58.000 0.078 0.000 1.343 133 F CB 0.086 39.117 39.000 0.053 0.000 1.040 133 F HN 0.148 nan 8.300 nan 0.000 0.498 134 N N 0.235 119.132 118.700 0.329 0.000 2.314 134 N HA 0.121 4.869 4.740 0.014 0.000 0.294 134 N C 0.785 176.456 175.510 0.268 0.000 1.029 134 N CA -0.282 52.916 53.050 0.245 0.000 0.845 134 N CB 2.460 41.045 38.487 0.163 0.000 1.321 134 N HN 0.026 nan 8.380 nan 0.000 0.481 135 K N 1.176 121.648 120.400 0.120 0.000 2.167 135 K HA 0.004 4.332 4.320 0.014 0.000 0.203 135 K C -0.062 176.449 176.600 -0.149 0.000 1.052 135 K CA 0.645 56.783 56.287 -0.248 0.000 0.956 135 K CB 0.146 32.375 32.500 -0.451 0.000 0.735 135 K HN 0.493 nan 8.250 nan 0.000 0.451 136 N N -0.447 118.228 118.700 -0.042 0.000 2.765 136 N HA -0.168 4.580 4.740 0.014 0.000 0.248 136 N C -0.012 175.469 175.510 -0.048 0.000 1.063 136 N CA 1.241 54.278 53.050 -0.022 0.000 0.862 136 N CB -1.266 37.227 38.487 0.011 0.000 1.145 136 N HN 0.438 nan 8.380 nan 0.000 0.581 137 G N -0.109 108.635 108.800 -0.094 0.000 2.816 137 G HA2 0.686 4.655 3.960 0.014 0.000 0.288 137 G HA3 0.686 4.655 3.960 0.014 0.000 0.288 137 G C -2.789 172.070 174.900 -0.069 0.000 1.334 137 G CA -0.878 44.176 45.100 -0.077 0.000 0.978 137 G HN -0.114 nan 8.290 nan 0.000 0.493 138 P HA 0.228 nan 4.420 nan 0.000 0.266 138 P C -0.501 176.787 177.300 -0.019 0.000 1.195 138 P CA -0.418 62.669 63.100 -0.022 0.000 0.768 138 P CB 0.710 32.405 31.700 -0.009 0.000 0.838 139 L N 1.905 123.133 121.223 0.009 0.000 2.436 139 L HA 0.392 4.740 4.340 0.014 0.000 0.265 139 L C 0.953 177.870 176.870 0.078 0.000 1.168 139 L CA 0.421 55.290 54.840 0.049 0.000 0.815 139 L CB 0.333 42.430 42.059 0.063 0.000 1.109 139 L HN 0.405 nan 8.230 nan 0.000 0.462 140 S N 1.416 117.196 115.700 0.134 0.000 2.548 140 S HA 0.537 5.015 4.470 0.014 0.000 0.286 140 S C 0.670 175.421 174.600 0.252 0.000 1.098 140 S CA -0.657 57.630 58.200 0.146 0.000 0.930 140 S CB 0.904 64.167 63.200 0.105 0.000 1.070 140 S HN 0.521 nan 8.310 nan 0.000 0.480 141 L N 2.673 124.042 121.223 0.243 0.000 2.554 141 L HA 0.162 4.510 4.340 0.014 0.000 0.226 141 L C 0.912 177.984 176.870 0.338 0.000 1.137 141 L CA 0.519 55.593 54.840 0.389 0.000 0.863 141 L CB -0.310 41.912 42.059 0.271 0.000 0.985 141 L HN 0.804 nan 8.230 nan 0.000 0.451 142 T N -1.928 112.734 114.554 0.181 0.000 3.331 142 T HA 0.382 4.740 4.350 0.014 0.000 0.381 142 T C -2.321 172.384 174.700 0.009 0.000 1.656 142 T CA -1.732 60.411 62.100 0.071 0.000 1.453 142 T CB 0.424 69.324 68.868 0.054 0.000 1.066 142 T HN -0.132 nan 8.240 nan 0.000 0.655 143 P HA 0.208 nan 4.420 nan 0.000 0.269 143 P C -0.459 176.763 177.300 -0.129 0.000 1.215 143 P CA -0.190 62.857 63.100 -0.088 0.000 0.780 143 P CB 0.693 32.198 31.700 -0.326 0.000 0.898 144 D N 1.149 121.512 120.400 -0.061 0.000 2.338 144 D HA 0.040 4.688 4.640 0.014 0.000 0.255 144 D C 1.120 177.362 176.300 -0.097 0.000 1.237 144 D CA 0.044 54.010 54.000 -0.057 0.000 0.883 144 D CB 0.320 41.116 40.800 -0.007 0.000 1.087 144 D HN 0.268 nan 8.370 nan 0.000 0.485 145 T N -0.708 113.772 114.554 -0.124 0.000 3.129 145 T HA -0.064 4.295 4.350 0.014 0.000 0.251 145 T C 1.505 176.147 174.700 -0.097 0.000 1.117 145 T CA 0.793 62.805 62.100 -0.147 0.000 1.034 145 T CB -0.197 68.573 68.868 -0.162 0.000 0.968 145 T HN 0.392 nan 8.240 nan 0.000 0.526 146 T N -0.625 113.891 114.554 -0.064 0.000 3.037 146 T HA 0.111 4.470 4.350 0.014 0.000 0.251 146 T C 0.593 175.277 174.700 -0.028 0.000 1.079 146 T CA -0.016 62.058 62.100 -0.044 0.000 1.067 146 T CB -0.234 68.614 68.868 -0.033 0.000 0.948 146 T HN 0.575 nan 8.240 nan 0.000 0.496 147 D N 1.149 121.539 120.400 -0.017 0.000 2.511 147 D HA 0.422 5.070 4.640 0.014 0.000 0.276 147 D C 1.316 177.612 176.300 -0.006 0.000 1.220 147 D CA -0.486 53.517 54.000 0.005 0.000 1.077 147 D CB 0.096 40.920 40.800 0.040 0.000 1.126 147 D HN 0.091 nan 8.370 nan 0.000 0.583 148 G N -1.513 107.290 108.800 0.006 0.000 3.284 148 G HA2 0.304 4.272 3.960 0.014 0.000 0.236 148 G HA3 0.304 4.272 3.960 0.014 0.000 0.236 148 G C -0.123 174.759 174.900 -0.030 0.000 1.158 148 G CA -0.225 44.875 45.100 0.000 0.000 0.774 148 G HN 0.324 nan 8.290 nan 0.000 0.545 149 S N -1.343 114.316 115.700 -0.068 0.000 2.595 149 S HA 0.710 5.188 4.470 0.014 0.000 0.281 149 S C -1.117 173.324 174.600 -0.264 0.000 1.117 149 S CA -0.460 57.611 58.200 -0.216 0.000 0.873 149 S CB 2.763 65.780 63.200 -0.305 0.000 1.108 149 S HN -0.035 nan 8.310 nan 0.000 0.477 150 V N 2.156 121.828 119.914 -0.403 0.000 2.709 150 V HA 0.506 4.634 4.120 0.014 0.000 0.308 150 V C -1.893 174.004 176.094 -0.327 0.000 1.062 150 V CA -0.639 61.542 62.300 -0.199 0.000 0.901 150 V CB 1.732 33.512 31.823 -0.072 0.000 1.003 150 V HN 0.892 nan 8.190 nan 0.000 0.425 151 Y N 3.965 124.458 120.300 0.322 0.000 2.328 151 Y HA 0.403 4.961 4.550 0.014 0.000 0.336 151 Y C 1.080 177.146 175.900 0.277 0.000 0.960 151 Y CA -0.937 57.320 58.100 0.262 0.000 1.134 151 Y CB 1.858 40.447 38.460 0.214 0.000 1.166 151 Y HN 0.482 nan 8.280 nan 0.000 0.464 152 M N 1.260 121.061 119.600 0.335 0.000 2.175 152 M HA -0.139 4.350 4.480 0.014 0.000 0.264 152 M C 1.497 177.854 176.300 0.094 0.000 1.063 152 M CA 1.261 56.704 55.300 0.239 0.000 1.119 152 M CB -0.728 32.048 32.600 0.293 0.000 1.377 152 M HN 0.783 nan 8.290 nan 0.000 0.415 153 D N -0.066 120.417 120.400 0.138 0.000 2.144 153 D HA -0.216 4.433 4.640 0.014 0.000 0.200 153 D C 1.755 178.069 176.300 0.024 0.000 0.978 153 D CA 1.355 55.380 54.000 0.041 0.000 0.833 153 D CB -0.736 40.104 40.800 0.067 0.000 0.961 153 D HN 0.529 nan 8.370 nan 0.000 0.470 154 E N -1.036 119.237 120.200 0.122 0.000 2.110 154 E HA -0.175 4.183 4.350 0.014 0.000 0.193 154 E C 1.779 178.307 176.600 -0.121 0.000 0.988 154 E CA 0.473 56.965 56.400 0.153 0.000 0.804 154 E CB -0.228 29.716 29.700 0.407 0.000 0.745 154 E HN 0.183 nan 8.360 nan 0.000 0.458 155 F N 0.921 120.406 119.950 -0.775 0.000 2.075 155 F HA -0.152 4.383 4.527 0.014 0.000 0.297 155 F C 1.981 177.427 175.800 -0.591 0.000 1.113 155 F CA 1.080 58.170 58.000 -1.516 0.000 1.218 155 F CB -0.795 37.297 39.000 -1.512 0.000 0.984 155 F HN -0.099 nan 8.300 nan 0.000 0.472 156 V N 0.758 120.455 119.914 -0.362 0.000 2.358 156 V HA -0.304 3.825 4.120 0.014 0.000 0.246 156 V C 2.223 178.237 176.094 -0.133 0.000 1.047 156 V CA 2.025 64.112 62.300 -0.354 0.000 1.035 156 V CB -1.152 30.388 31.823 -0.472 0.000 0.658 156 V HN 0.381 nan 8.190 nan 0.000 0.452 157 N N -0.282 118.368 118.700 -0.084 0.000 2.094 157 N HA -0.282 4.466 4.740 0.014 0.000 0.191 157 N C 1.829 177.371 175.510 0.052 0.000 1.023 157 N CA 1.958 55.004 53.050 -0.007 0.000 0.857 157 N CB -0.399 38.102 38.487 0.024 0.000 1.013 157 N HN 0.601 nan 8.380 nan 0.000 0.426 158 Y N 0.514 120.807 120.300 -0.011 0.000 2.181 158 Y HA -0.104 4.454 4.550 0.014 0.000 0.288 158 Y C 1.810 177.753 175.900 0.072 0.000 1.146 158 Y CA 1.518 59.667 58.100 0.081 0.000 1.164 158 Y CB -0.160 38.413 38.460 0.188 0.000 0.982 158 Y HN 0.116 nan 8.280 nan 0.000 0.515 159 L N -1.394 119.949 121.223 0.201 0.000 2.072 159 L HA -0.182 4.166 4.340 0.014 0.000 0.205 159 L C 2.306 179.239 176.870 0.105 0.000 1.079 159 L CA 0.922 55.886 54.840 0.207 0.000 0.752 159 L CB -0.667 41.561 42.059 0.282 0.000 0.906 159 L HN 0.083 nan 8.230 nan 0.000 0.436 160 V N 0.282 120.235 119.914 0.065 0.000 2.427 160 V HA -0.255 3.874 4.120 0.014 0.000 0.248 160 V C 2.360 178.443 176.094 -0.017 0.000 1.051 160 V CA 1.788 64.118 62.300 0.049 0.000 1.048 160 V CB -0.769 31.068 31.823 0.023 0.000 0.666 160 V HN 0.576 nan 8.190 nan 0.000 0.456 161 N N 0.835 119.488 118.700 -0.078 0.000 2.104 161 N HA -0.260 4.488 4.740 0.014 0.000 0.190 161 N C 1.971 177.365 175.510 -0.194 0.000 1.024 161 N CA 2.073 55.048 53.050 -0.125 0.000 0.853 161 N CB -0.027 38.370 38.487 -0.151 0.000 1.008 161 N HN 0.538 nan 8.380 nan 0.000 0.424 162 K N -1.040 119.161 120.400 -0.332 0.000 2.031 162 K HA -0.114 4.214 4.320 0.014 0.000 0.205 162 K C 1.191 177.566 176.600 -0.375 0.000 1.049 162 K CA 1.261 57.256 56.287 -0.487 0.000 0.939 162 K CB -0.032 31.972 32.500 -0.827 0.000 0.717 162 K HN 0.183 nan 8.250 nan 0.000 0.438 163 Y N -0.516 119.794 120.300 0.016 0.000 2.462 163 Y HA 0.307 4.866 4.550 0.014 0.000 0.253 163 Y C 0.929 176.848 175.900 0.032 0.000 1.095 163 Y CA 0.214 58.347 58.100 0.056 0.000 1.283 163 Y CB 0.783 39.308 38.460 0.109 0.000 1.138 163 Y HN 0.299 nan 8.280 nan 0.000 0.522 164 G N 0.360 109.237 108.800 0.129 0.000 2.782 164 G HA2 -0.225 3.743 3.960 0.014 0.000 0.228 164 G HA3 -0.225 3.743 3.960 0.014 0.000 0.228 164 G C -0.132 174.818 174.900 0.082 0.000 1.372 164 G CA -0.318 44.831 45.100 0.082 0.000 0.862 164 G HN 0.326 nan 8.290 nan 0.000 0.547 165 S N -0.270 115.461 115.700 0.051 0.000 2.573 165 S HA 0.504 4.982 4.470 0.014 0.000 0.277 165 S C 2.027 176.646 174.600 0.031 0.000 1.346 165 S CA 0.767 58.991 58.200 0.040 0.000 1.034 165 S CB 0.795 64.011 63.200 0.028 0.000 0.879 165 S HN 2.245 nan 8.310 nan 0.000 0.528 166 A N 3.067 125.895 122.820 0.014 0.000 2.032 166 A HA -0.103 4.226 4.320 0.014 0.000 0.221 166 A C 2.323 179.904 177.584 -0.006 0.000 1.165 166 A CA 2.240 54.260 52.037 -0.029 0.000 0.645 166 A CB -1.360 17.617 19.000 -0.038 0.000 0.807 166 A HN 1.286 nan 8.150 nan 0.000 0.453 167 S N -0.917 114.794 115.700 0.019 0.000 2.474 167 S HA 0.235 4.713 4.470 0.014 0.000 0.235 167 S C 1.097 175.718 174.600 0.035 0.000 0.997 167 S CA 0.513 58.731 58.200 0.031 0.000 0.949 167 S CB -0.598 62.620 63.200 0.031 0.000 0.766 167 S HN 0.782 nan 8.310 nan 0.000 0.517 168 G N 0.771 109.591 108.800 0.033 0.000 2.521 168 G HA2 0.465 4.433 3.960 0.014 0.000 0.323 168 G HA3 0.465 4.433 3.960 0.014 0.000 0.323 168 G C 0.745 175.670 174.900 0.041 0.000 1.211 168 G CA -0.156 44.967 45.100 0.039 0.000 0.979 168 G HN 0.306 nan 8.290 nan 0.000 0.490 169 S N -0.789 114.937 115.700 0.044 0.000 2.419 169 S HA -0.094 4.384 4.470 0.014 0.000 0.235 169 S C 1.539 176.165 174.600 0.043 0.000 1.019 169 S CA 1.261 59.485 58.200 0.041 0.000 0.982 169 S CB -0.069 63.152 63.200 0.035 0.000 0.789 169 S HN 0.563 nan 8.310 nan 0.000 0.490 170 K N 0.931 121.372 120.400 0.069 0.000 2.373 170 K HA 0.250 4.578 4.320 0.014 0.000 0.200 170 K C 1.052 177.765 176.600 0.188 0.000 1.054 170 K CA 0.192 56.544 56.287 0.109 0.000 1.065 170 K CB 0.433 33.025 32.500 0.153 0.000 0.886 170 K HN 0.389 nan 8.250 nan 0.000 0.546 171 G N 1.652 110.510 108.800 0.097 0.000 2.491 171 G HA2 0.163 4.132 3.960 0.014 0.000 0.238 171 G HA3 0.163 4.132 3.960 0.014 0.000 0.238 171 G C -0.063 174.715 174.900 -0.205 0.000 1.277 171 G CA -0.430 44.682 45.100 0.020 0.000 0.851 171 G HN 0.090 nan 8.290 nan 0.000 0.573 172 I N 1.352 121.664 120.570 -0.430 0.000 2.533 172 I HA 0.031 4.209 4.170 0.014 0.000 0.284 172 I C 1.394 177.215 176.117 -0.494 0.000 1.109 172 I CA 0.115 61.000 61.300 -0.692 0.000 1.412 172 I CB 1.270 38.829 38.000 -0.736 0.000 1.396 172 I HN 0.642 nan 8.210 nan 0.000 0.543 173 K N 4.142 124.141 120.400 -0.668 0.000 2.186 173 K HA 0.123 4.452 4.320 0.014 0.000 0.202 173 K C 0.855 177.150 176.600 -0.509 0.000 1.052 173 K CA 0.307 56.161 56.287 -0.721 0.000 0.965 173 K CB 0.254 31.936 32.500 -1.363 0.000 0.746 173 K HN 0.807 nan 8.250 nan 0.000 0.457 174 G N -0.257 108.207 108.800 -0.559 0.000 2.542 174 G HA2 0.514 4.482 3.960 0.014 0.000 0.311 174 G HA3 0.514 4.482 3.960 0.014 0.000 0.311 174 G C -1.710 172.889 174.900 -0.502 0.000 1.298 174 G CA -0.463 44.528 45.100 -0.181 0.000 0.973 174 G HN -0.011 nan 8.290 nan 0.000 0.487 175 Y N 0.490 120.784 120.300 -0.009 0.000 2.350 175 Y HA 0.569 5.128 4.550 0.014 0.000 0.338 175 Y C 0.574 176.498 175.900 0.040 0.000 0.961 175 Y CA -0.648 57.433 58.100 -0.032 0.000 1.100 175 Y CB 2.644 41.081 38.460 -0.038 0.000 1.179 175 Y HN 0.516 nan 8.280 nan 0.000 0.454 176 S N 3.145 118.917 115.700 0.120 0.000 2.525 176 S HA 0.391 4.870 4.470 0.014 0.000 0.278 176 S C -0.609 174.120 174.600 0.215 0.000 1.234 176 S CA -0.671 57.626 58.200 0.162 0.000 1.058 176 S CB 0.252 63.520 63.200 0.112 0.000 0.983 176 S HN 0.495 nan 8.310 nan 0.000 0.495 177 L N 5.892 127.241 121.223 0.209 0.000 2.384 177 L HA 0.298 4.647 4.340 0.014 0.000 0.258 177 L C 1.141 178.167 176.870 0.260 0.000 1.266 177 L CA 0.878 55.834 54.840 0.193 0.000 1.162 177 L CB -1.966 40.188 42.059 0.158 0.000 1.375 177 L HN 0.904 nan 8.230 nan 0.000 0.420 178 D N 1.491 122.076 120.400 0.308 0.000 3.307 178 D HA -0.290 4.358 4.640 0.014 0.000 0.197 178 D C 0.023 176.535 176.300 0.354 0.000 1.363 178 D CA 1.171 55.405 54.000 0.390 0.000 1.100 178 D CB 0.046 41.191 40.800 0.575 0.000 0.616 178 D HN 0.540 nan 8.370 nan 0.000 0.719 179 N N 0.189 119.129 118.700 0.399 0.000 2.452 179 N HA 0.242 4.991 4.740 0.014 0.000 0.277 179 N C -1.624 174.001 175.510 0.192 0.000 1.078 179 N CA 0.185 53.419 53.050 0.306 0.000 0.947 179 N CB 1.145 39.848 38.487 0.360 0.000 1.655 179 N HN 0.417 nan 8.380 nan 0.000 0.490 180 E N 1.613 121.835 120.200 0.038 0.000 2.160 180 E HA -0.186 4.173 4.350 0.014 0.000 0.180 180 E C -1.702 174.659 176.600 -0.397 0.000 1.452 180 E CA 0.291 56.647 56.400 -0.072 0.000 0.683 180 E CB -0.471 29.266 29.700 0.062 0.000 1.072 180 E HN 0.574 nan 8.360 nan 0.000 0.332 181 P HA -0.233 nan 4.420 nan 0.000 0.217 181 P C 1.472 178.043 177.300 -1.216 0.000 1.150 181 P CA 1.819 63.885 63.100 -1.722 0.000 0.832 181 P CB 0.051 31.047 31.700 -1.174 0.000 0.787 182 S N -0.758 114.396 115.700 -0.910 0.000 2.515 182 S HA -0.009 4.469 4.470 0.014 0.000 0.231 182 S C 1.789 176.046 174.600 -0.572 0.000 0.987 182 S CA 0.455 58.022 58.200 -1.055 0.000 0.936 182 S CB -1.269 60.992 63.200 -1.564 0.000 0.766 182 S HN 0.107 nan 8.310 nan 0.000 0.528 183 L N -0.447 120.502 121.223 -0.457 0.000 2.607 183 L HA 0.231 4.580 4.340 0.014 0.000 0.228 183 L C 1.752 178.561 176.870 -0.100 0.000 1.123 183 L CA -0.293 54.350 54.840 -0.329 0.000 0.890 183 L CB -0.329 41.500 42.059 -0.383 0.000 1.103 183 L HN 0.321 nan 8.230 nan 0.000 0.468 184 W N 1.782 122.983 121.300 -0.166 0.000 2.318 184 W HA -0.123 4.545 4.660 0.013 0.000 0.313 184 W C -0.202 176.299 176.519 -0.030 0.000 1.221 184 W CA 1.070 58.359 57.345 -0.093 0.000 1.266 184 W CB -2.233 27.041 29.460 -0.310 0.000 1.150 184 W HN 0.187 nan 8.180 nan 0.000 0.496 185 P HA -0.093 nan 4.420 nan 0.000 0.221 185 P C 1.509 178.829 177.300 0.033 0.000 1.150 185 P CA 2.478 65.666 63.100 0.147 0.000 0.800 185 P CB -0.063 31.710 31.700 0.122 0.000 0.787 186 S N -2.303 113.375 115.700 -0.037 0.000 2.497 186 S HA 0.052 4.531 4.470 0.014 0.000 0.221 186 S C 1.883 176.410 174.600 -0.122 0.000 1.037 186 S CA 0.591 58.736 58.200 -0.092 0.000 0.920 186 S CB -1.245 61.867 63.200 -0.145 0.000 0.800 186 S HN 0.008 nan 8.310 nan 0.000 0.505 187 T N 1.187 115.655 114.554 -0.143 0.000 2.894 187 T HA 0.082 4.440 4.350 0.014 0.000 0.258 187 T C 0.335 174.786 174.700 -0.415 0.000 1.043 187 T CA 0.843 62.777 62.100 -0.277 0.000 1.141 187 T CB -0.224 68.472 68.868 -0.287 0.000 0.873 187 T HN 0.489 nan 8.240 nan 0.000 0.449 188 H N 0.648 119.748 119.070 0.050 0.000 2.471 188 H HA 0.239 4.803 4.556 0.014 0.000 0.234 188 H C -1.871 173.452 175.328 -0.008 0.000 1.388 188 H CA -1.911 54.150 56.048 0.022 0.000 1.198 188 H CB 0.812 30.573 29.762 -0.002 0.000 1.714 188 H HN 0.271 nan 8.280 nan 0.000 0.536 189 P HA -0.134 nan 4.420 nan 0.000 0.219 189 P C 1.501 178.779 177.300 -0.036 0.000 1.146 189 P CA 0.504 63.617 63.100 0.021 0.000 0.808 189 P CB 0.622 32.322 31.700 -0.002 0.000 0.779 190 L N -1.154 120.045 121.223 -0.041 0.000 2.313 190 L HA 0.020 4.369 4.340 0.014 0.000 0.214 190 L C 2.524 179.076 176.870 -0.531 0.000 1.119 190 L CA 1.213 55.970 54.840 -0.138 0.000 0.809 190 L CB -0.979 41.152 42.059 0.119 0.000 0.933 190 L HN -0.083 nan 8.230 nan 0.000 0.449 191 I N -2.130 118.134 120.570 -0.509 0.000 2.494 191 I HA -0.090 4.089 4.170 0.014 0.000 0.250 191 I C 0.805 176.759 176.117 -0.272 0.000 1.112 191 I CA 0.570 61.484 61.300 -0.644 0.000 1.438 191 I CB 0.159 37.840 38.000 -0.533 0.000 1.111 191 I HN 0.173 nan 8.210 nan 0.000 0.431 192 H N 2.016 120.964 119.070 -0.202 0.000 2.514 192 H HA 0.205 4.769 4.556 0.014 0.000 0.226 192 H C -2.122 173.201 175.328 -0.008 0.000 1.421 192 H CA -1.611 54.392 56.048 -0.075 0.000 1.394 192 H CB 0.973 30.719 29.762 -0.028 0.000 1.701 192 H HN -0.038 nan 8.280 nan 0.000 0.515 193 P HA -0.138 nan 4.420 nan 0.000 0.216 193 P C 0.108 177.431 177.300 0.037 0.000 1.150 193 P CA 1.011 64.103 63.100 -0.014 0.000 0.843 193 P CB 0.565 32.220 31.700 -0.075 0.000 0.787 194 D N 0.225 120.623 120.400 -0.004 0.000 2.283 194 D HA 0.149 4.797 4.640 0.014 0.000 0.248 194 D C 0.503 176.945 176.300 0.237 0.000 1.072 194 D CA -0.386 53.646 54.000 0.053 0.000 0.929 194 D CB 0.717 41.502 40.800 -0.024 0.000 1.182 194 D HN -0.054 nan 8.370 nan 0.000 0.433 195 K N 0.433 120.928 120.400 0.158 0.000 2.524 195 K HA 0.061 4.390 4.320 0.014 0.000 0.279 195 K C -0.021 176.741 176.600 0.270 0.000 0.993 195 K CA 0.367 56.742 56.287 0.147 0.000 1.030 195 K CB 0.251 32.788 32.500 0.063 0.000 0.891 195 K HN 0.326 nan 8.250 nan 0.000 0.488 196 T N 4.204 118.871 114.554 0.188 0.000 2.814 196 T HA 0.100 4.458 4.350 0.014 0.000 0.297 196 T C 0.231 175.118 174.700 0.312 0.000 0.956 196 T CA -0.347 61.913 62.100 0.265 0.000 1.123 196 T CB 0.566 69.444 68.868 0.017 0.000 0.902 196 T HN 0.292 nan 8.240 nan 0.000 0.528 197 K N 1.446 122.059 120.400 0.355 0.000 2.154 197 K HA 0.228 4.557 4.320 0.014 0.000 0.264 197 K C 1.032 177.842 176.600 0.349 0.000 1.008 197 K CA -0.798 55.681 56.287 0.320 0.000 0.937 197 K CB 0.630 33.281 32.500 0.250 0.000 1.002 197 K HN 0.655 nan 8.250 nan 0.000 0.469 198 C N 0.743 120.216 119.300 0.289 0.000 2.413 198 C HA -0.177 4.291 4.460 0.014 0.000 0.276 198 C C 2.904 178.094 174.990 0.334 0.000 1.236 198 C CA 1.595 60.737 59.018 0.206 0.000 1.735 198 C CB -1.035 26.781 27.740 0.126 0.000 2.031 198 C HN 1.011 nan 8.230 nan 0.000 0.474 199 S N 0.932 116.815 115.700 0.304 0.000 2.382 199 S HA -0.240 4.238 4.470 0.014 0.000 0.228 199 S C 1.768 176.521 174.600 0.256 0.000 1.027 199 S CA 1.773 60.153 58.200 0.300 0.000 0.991 199 S CB -0.646 62.693 63.200 0.231 0.000 0.823 199 S HN 0.807 nan 8.310 nan 0.000 0.469 200 E N 0.780 121.138 120.200 0.264 0.000 2.031 200 E HA -0.132 4.226 4.350 0.014 0.000 0.193 200 E C 2.086 178.869 176.600 0.305 0.000 0.994 200 E CA 1.378 57.952 56.400 0.290 0.000 0.800 200 E CB -0.364 29.543 29.700 0.346 0.000 0.752 200 E HN 0.364 nan 8.360 nan 0.000 0.447 201 V N 1.069 121.142 119.914 0.265 0.000 2.287 201 V HA -0.240 3.888 4.120 0.014 0.000 0.248 201 V C 2.483 178.722 176.094 0.242 0.000 1.053 201 V CA 1.931 64.351 62.300 0.200 0.000 1.027 201 V CB -0.415 31.366 31.823 -0.069 0.000 0.646 201 V HN 0.437 nan 8.190 nan 0.000 0.447 202 L N 0.884 122.258 121.223 0.251 0.000 2.012 202 L HA -0.206 4.142 4.340 0.014 0.000 0.210 202 L C 2.192 179.140 176.870 0.129 0.000 1.073 202 L CA 3.013 57.961 54.840 0.179 0.000 0.748 202 L CB -1.119 41.005 42.059 0.108 0.000 0.891 202 L HN 0.611 nan 8.230 nan 0.000 0.431 203 D N -0.915 119.583 120.400 0.164 0.000 2.097 203 D HA -0.214 4.434 4.640 0.014 0.000 0.197 203 D C 2.139 178.560 176.300 0.202 0.000 0.984 203 D CA 1.654 55.748 54.000 0.157 0.000 0.826 203 D CB -0.022 40.882 40.800 0.173 0.000 0.973 203 D HN 0.349 nan 8.370 nan 0.000 0.460 204 K N -0.285 120.284 120.400 0.282 0.000 2.057 204 K HA -0.104 4.224 4.320 0.014 0.000 0.206 204 K C 1.741 178.444 176.600 0.172 0.000 1.050 204 K CA 1.392 57.902 56.287 0.371 0.000 0.935 204 K CB -0.035 32.770 32.500 0.508 0.000 0.715 204 K HN 0.151 nan 8.250 nan 0.000 0.439 205 D N -0.119 120.389 120.400 0.181 0.000 2.149 205 D HA -0.127 4.522 4.640 0.014 0.000 0.198 205 D C 1.759 178.071 176.300 0.020 0.000 0.990 205 D CA 1.299 55.371 54.000 0.120 0.000 0.839 205 D CB -0.244 40.702 40.800 0.243 0.000 0.948 205 D HN 0.131 nan 8.370 nan 0.000 0.460 206 T N 0.380 114.946 114.554 0.021 0.000 2.770 206 T HA -0.108 4.250 4.350 0.014 0.000 0.263 206 T C 1.928 176.599 174.700 -0.049 0.000 1.039 206 T CA 0.945 63.030 62.100 -0.026 0.000 1.142 206 T CB -0.137 68.716 68.868 -0.025 0.000 0.868 206 T HN 0.228 nan 8.240 nan 0.000 0.435 207 Q N 0.141 119.923 119.800 -0.029 0.000 2.079 207 Q HA -0.008 4.341 4.340 0.014 0.000 0.200 207 Q C 2.306 178.126 176.000 -0.300 0.000 0.974 207 Q CA 0.905 56.681 55.803 -0.044 0.000 0.840 207 Q CB -0.286 28.565 28.738 0.189 0.000 0.898 207 Q HN 0.270 nan 8.270 nan 0.000 0.430 208 L N 0.741 121.601 121.223 -0.606 0.000 2.056 208 L HA -0.065 4.283 4.340 0.014 0.000 0.207 208 L C 2.167 178.852 176.870 -0.308 0.000 1.078 208 L CA 1.912 56.322 54.840 -0.717 0.000 0.749 208 L CB -0.866 40.740 42.059 -0.754 0.000 0.901 208 L HN 0.116 nan 8.230 nan 0.000 0.433 209 A N -1.309 121.403 122.820 -0.179 0.000 1.933 209 A HA -0.233 4.095 4.320 0.014 0.000 0.218 209 A C 2.147 179.668 177.584 -0.105 0.000 1.175 209 A CA 1.616 53.592 52.037 -0.103 0.000 0.628 209 A CB -0.491 18.478 19.000 -0.052 0.000 0.814 209 A HN 0.635 nan 8.150 nan 0.000 0.444 210 Q N -0.455 119.283 119.800 -0.102 0.000 2.124 210 Q HA -0.114 4.234 4.340 0.014 0.000 0.202 210 Q C 2.215 178.165 176.000 -0.083 0.000 0.977 210 Q CA 1.550 57.309 55.803 -0.074 0.000 0.850 210 Q CB -0.403 28.309 28.738 -0.044 0.000 0.901 210 Q HN 0.527 nan 8.270 nan 0.000 0.429 211 V N 0.496 120.341 119.914 -0.114 0.000 2.287 211 V HA -0.242 3.886 4.120 0.014 0.000 0.248 211 V C 2.399 178.394 176.094 -0.165 0.000 1.053 211 V CA 1.477 63.710 62.300 -0.112 0.000 1.027 211 V CB -0.548 31.206 31.823 -0.116 0.000 0.646 211 V HN 0.146 nan 8.190 nan 0.000 0.447 212 V N -0.211 119.572 119.914 -0.219 0.000 2.287 212 V HA -0.253 3.875 4.120 0.014 0.000 0.248 212 V C 2.602 178.586 176.094 -0.184 0.000 1.053 212 V CA 1.886 64.008 62.300 -0.296 0.000 1.027 212 V CB -0.716 30.940 31.823 -0.278 0.000 0.646 212 V HN 0.472 nan 8.190 nan 0.000 0.447 213 K N 0.291 120.623 120.400 -0.113 0.000 2.097 213 K HA -0.155 4.173 4.320 0.014 0.000 0.205 213 K C 2.073 178.635 176.600 -0.062 0.000 1.050 213 K CA 1.269 57.514 56.287 -0.069 0.000 0.938 213 K CB -0.463 32.008 32.500 -0.049 0.000 0.718 213 K HN 0.489 nan 8.250 nan 0.000 0.442 214 K N 0.953 121.313 120.400 -0.067 0.000 2.002 214 K HA -0.121 4.207 4.320 0.014 0.000 0.209 214 K C 1.889 178.456 176.600 -0.055 0.000 1.048 214 K CA 1.207 57.465 56.287 -0.049 0.000 0.930 214 K CB 0.051 32.528 32.500 -0.039 0.000 0.714 214 K HN -0.059 nan 8.250 nan 0.000 0.438 215 I N 0.648 121.167 120.570 -0.084 0.000 2.406 215 I HA -0.078 4.100 4.170 0.014 0.000 0.249 215 I C 0.537 176.610 176.117 -0.073 0.000 1.122 215 I CA 0.970 62.220 61.300 -0.084 0.000 1.431 215 I CB -0.692 37.233 38.000 -0.125 0.000 1.087 215 I HN 0.209 nan 8.210 nan 0.000 0.424 216 D N 0.736 121.082 120.400 -0.089 0.000 2.363 216 D HA 0.238 4.886 4.640 0.014 0.000 0.258 216 D C -2.039 174.244 176.300 -0.029 0.000 1.259 216 D CA -1.980 51.994 54.000 -0.044 0.000 0.921 216 D CB 1.613 42.400 40.800 -0.021 0.000 1.201 216 D HN -0.154 nan 8.370 nan 0.000 0.524 217 P HA -0.078 nan 4.420 nan 0.000 0.220 217 P C 0.843 178.144 177.300 0.001 0.000 1.144 217 P CA 0.920 64.013 63.100 -0.013 0.000 0.800 217 P CB 0.376 32.071 31.700 -0.009 0.000 0.772 218 A N -1.441 121.386 122.820 0.012 0.000 2.238 218 A HA 0.459 4.788 4.320 0.014 0.000 0.210 218 A C 1.231 178.838 177.584 0.039 0.000 1.179 218 A CA 0.246 52.297 52.037 0.024 0.000 0.827 218 A CB -0.633 18.382 19.000 0.025 0.000 0.856 218 A HN 0.216 nan 8.150 nan 0.000 0.488 219 A N 0.253 123.106 122.820 0.055 0.000 2.351 219 A HA 0.521 4.850 4.320 0.014 0.000 0.257 219 A C -0.059 177.599 177.584 0.124 0.000 1.087 219 A CA -0.283 51.822 52.037 0.114 0.000 0.798 219 A CB 0.181 19.324 19.000 0.239 0.000 1.033 219 A HN 0.487 nan 8.150 nan 0.000 0.488 220 E N 0.190 120.499 120.200 0.181 0.000 2.214 220 E HA 0.483 4.841 4.350 0.014 0.000 0.274 220 E C -0.380 176.390 176.600 0.282 0.000 0.977 220 E CA -0.459 56.047 56.400 0.177 0.000 0.827 220 E CB 1.570 31.412 29.700 0.237 0.000 1.130 220 E HN 0.739 nan 8.360 nan 0.000 0.394 221 T N -0.644 113.983 114.554 0.123 0.000 2.855 221 T HA 0.601 4.960 4.350 0.014 0.000 0.281 221 T C -0.687 174.052 174.700 0.065 0.000 1.007 221 T CA -0.722 61.486 62.100 0.181 0.000 1.009 221 T CB 0.505 69.413 68.868 0.068 0.000 0.983 221 T HN 0.158 nan 8.240 nan 0.000 0.455 222 F N 1.113 121.059 119.950 -0.006 0.000 2.477 222 F HA 0.771 5.306 4.527 0.014 0.000 0.335 222 F C 0.683 176.489 175.800 0.011 0.000 1.130 222 F CA -0.390 57.590 58.000 -0.033 0.000 0.948 222 F CB 2.305 41.264 39.000 -0.069 0.000 1.154 222 F HN 1.159 nan 8.300 nan 0.000 0.439 223 G N 2.829 111.698 108.800 0.114 0.000 2.677 223 G HA2 0.521 4.489 3.960 0.014 0.000 0.291 223 G HA3 0.521 4.489 3.960 0.014 0.000 0.291 223 G C -2.968 171.886 174.900 -0.076 0.000 1.435 223 G CA -1.354 43.797 45.100 0.086 0.000 0.826 223 G HN 0.192 nan 8.290 nan 0.000 0.491 224 P HA 0.273 nan 4.420 nan 0.000 0.255 224 P C 0.745 177.973 177.300 -0.120 0.000 1.248 224 P CA 0.853 63.794 63.100 -0.265 0.000 0.807 224 P CB 0.822 32.206 31.700 -0.526 0.000 1.150 225 A N -0.723 122.026 122.820 -0.117 0.000 2.648 225 A HA -0.181 4.148 4.320 0.014 0.000 0.297 225 A C -0.018 177.382 177.584 -0.308 0.000 1.467 225 A CA 0.130 52.056 52.037 -0.186 0.000 0.731 225 A CB -2.494 16.495 19.000 -0.018 0.000 1.085 225 A HN 0.221 nan 8.150 nan 0.000 0.437 226 L N 0.358 121.468 121.223 -0.188 0.000 2.416 226 L HA 0.362 4.710 4.340 0.014 0.000 0.272 226 L C 1.783 178.659 176.870 0.010 0.000 1.161 226 L CA 0.056 54.885 54.840 -0.019 0.000 0.845 226 L CB 0.308 42.473 42.059 0.176 0.000 1.119 226 L HN 0.754 nan 8.230 nan 0.000 0.464 227 F N 0.937 120.865 119.950 -0.037 0.000 2.365 227 F HA 0.325 4.861 4.527 0.014 0.000 0.300 227 F C 0.877 176.771 175.800 0.157 0.000 1.090 227 F CA 0.392 58.438 58.000 0.078 0.000 1.408 227 F CB -0.150 38.848 39.000 -0.003 0.000 1.060 227 F HN 0.447 nan 8.300 nan 0.000 0.534 228 G N -0.958 107.385 108.800 -0.762 0.000 2.320 228 G HA2 0.082 4.051 3.960 0.014 0.000 0.297 228 G HA3 0.082 4.051 3.960 0.014 0.000 0.297 228 G C -0.522 173.441 174.900 -1.563 0.000 1.344 228 G CA -0.395 44.132 45.100 -0.955 0.000 0.851 228 G HN 0.143 nan 8.290 nan 0.000 0.567 229 F N 0.815 120.156 119.950 -1.015 0.000 2.161 229 F HA -0.022 4.513 4.527 0.014 0.000 0.300 229 F C 2.841 178.474 175.800 -0.278 0.000 1.089 229 F CA 2.715 60.282 58.000 -0.720 0.000 1.282 229 F CB 0.163 39.068 39.000 -0.160 0.000 1.010 229 F HN 0.496 nan 8.300 nan 0.000 0.485 230 S N 0.027 115.773 115.700 0.076 0.000 2.370 230 S HA -0.243 4.235 4.470 0.014 0.000 0.226 230 S C 2.227 176.744 174.600 -0.138 0.000 1.033 230 S CA 1.359 59.630 58.200 0.119 0.000 1.011 230 S CB -0.668 62.623 63.200 0.153 0.000 0.852 230 S HN 0.463 nan 8.310 nan 0.000 0.457 231 A N 0.452 122.987 122.820 -0.475 0.000 1.968 231 A HA 0.173 4.501 4.320 0.014 0.000 0.217 231 A C 1.945 179.477 177.584 -0.086 0.000 1.169 231 A CA 0.994 52.849 52.037 -0.303 0.000 0.638 231 A CB -0.945 17.860 19.000 -0.324 0.000 0.812 231 A HN 0.720 nan 8.150 nan 0.000 0.446 232 F N -0.023 119.734 119.950 -0.322 0.000 2.216 232 F HA -0.189 4.346 4.527 0.014 0.000 0.300 232 F C 2.405 178.039 175.800 -0.277 0.000 1.085 232 F CA 1.074 58.804 58.000 -0.450 0.000 1.326 232 F CB -0.221 38.343 39.000 -0.726 0.000 1.027 232 F HN 0.464 nan 8.300 nan 0.000 0.497 233 N N 0.581 119.344 118.700 0.105 0.000 2.244 233 N HA -0.131 4.617 4.740 0.014 0.000 0.189 233 N C 0.495 176.019 175.510 0.023 0.000 1.047 233 N CA 1.435 54.714 53.050 0.382 0.000 0.870 233 N CB 0.131 38.950 38.487 0.553 0.000 1.041 233 N HN 0.149 nan 8.380 nan 0.000 0.448 234 D N -1.111 119.162 120.400 -0.211 0.000 2.740 234 D HA 0.028 4.677 4.640 0.014 0.000 0.301 234 D C -0.354 175.621 176.300 -0.540 0.000 1.408 234 D CA -0.713 52.820 54.000 -0.778 0.000 0.808 234 D CB -0.917 39.678 40.800 -0.342 0.000 1.128 234 D HN 0.254 nan 8.370 nan 0.000 0.465 235 F N 2.126 121.657 119.950 -0.698 0.000 3.027 235 F HA -0.304 4.231 4.527 0.014 0.000 0.276 235 F C 0.301 175.877 175.800 -0.373 0.000 0.967 235 F CA 0.535 58.074 58.000 -0.769 0.000 0.929 235 F CB -1.998 36.298 39.000 -1.174 0.000 0.873 235 F HN 0.369 nan 8.300 nan 0.000 0.787 236 N N 0.407 118.948 118.700 -0.264 0.000 2.708 236 N HA -0.241 4.508 4.740 0.014 0.000 0.255 236 N C 0.270 175.701 175.510 -0.131 0.000 1.046 236 N CA 1.299 54.258 53.050 -0.152 0.000 0.715 236 N CB -1.110 37.281 38.487 -0.162 0.000 0.895 236 N HN 0.884 nan 8.380 nan 0.000 0.545 237 S N -1.718 113.944 115.700 -0.062 0.000 3.550 237 S HA -0.254 4.224 4.470 0.014 0.000 0.372 237 S C 0.236 174.851 174.600 0.026 0.000 0.966 237 S CA 0.932 59.138 58.200 0.010 0.000 1.229 237 S CB -1.489 61.713 63.200 0.004 0.000 0.917 237 S HN 0.863 nan 8.310 nan 0.000 0.496 238 S N 2.043 117.771 115.700 0.048 0.000 2.537 238 S HA 0.237 4.716 4.470 0.014 0.000 0.286 238 S C -0.110 174.594 174.600 0.174 0.000 1.299 238 S CA -1.127 57.142 58.200 0.115 0.000 1.067 238 S CB 0.682 64.029 63.200 0.245 0.000 0.864 238 S HN 0.314 nan 8.310 nan 0.000 0.494 239 P HA -0.118 nan 4.420 nan 0.000 0.218 239 P C 0.625 178.006 177.300 0.134 0.000 1.148 239 P CA 1.127 64.298 63.100 0.117 0.000 0.822 239 P CB -0.091 31.665 31.700 0.092 0.000 0.784 240 D N -2.124 118.376 120.400 0.166 0.000 2.339 240 D HA -0.111 4.537 4.640 0.014 0.000 0.217 240 D C 1.834 178.227 176.300 0.155 0.000 1.050 240 D CA -0.347 53.737 54.000 0.139 0.000 0.856 240 D CB -1.229 39.651 40.800 0.133 0.000 0.922 240 D HN 0.318 nan 8.370 nan 0.000 0.518 241 W N 1.748 123.066 121.300 0.029 0.000 2.335 241 W HA -0.229 4.440 4.660 0.015 0.000 0.311 241 W C 1.404 177.937 176.519 0.024 0.000 1.213 241 W CA 1.515 58.870 57.345 0.017 0.000 1.274 241 W CB -0.091 29.411 29.460 0.070 0.000 1.148 241 W HN -0.023 nan 8.180 nan 0.000 0.498 242 S N 0.632 116.255 115.700 -0.128 0.000 2.365 242 S HA -0.271 4.207 4.470 0.014 0.000 0.225 242 S C 1.923 176.378 174.600 -0.242 0.000 1.039 242 S CA 2.455 60.522 58.200 -0.223 0.000 1.033 242 S CB -0.659 62.508 63.200 -0.055 0.000 0.887 242 S HN 0.471 nan 8.310 nan 0.000 0.447 243 S N 0.799 116.414 115.700 -0.142 0.000 2.522 243 S HA 0.012 4.491 4.470 0.014 0.000 0.227 243 S C 1.571 176.094 174.600 -0.129 0.000 0.986 243 S CA 0.731 58.868 58.200 -0.106 0.000 0.929 243 S CB -0.185 62.994 63.200 -0.034 0.000 0.769 243 S HN 0.510 nan 8.310 nan 0.000 0.529 244 V N -1.929 117.852 119.914 -0.221 0.000 3.605 244 V HA 0.395 4.524 4.120 0.014 0.000 0.284 244 V C 1.957 177.871 176.094 -0.300 0.000 1.386 244 V CA 0.330 62.529 62.300 -0.169 0.000 1.053 244 V CB -0.353 31.384 31.823 -0.142 0.000 0.857 244 V HN 0.348 nan 8.190 nan 0.000 0.436 245 K N 1.484 121.458 120.400 -0.709 0.000 2.002 245 K HA 0.093 4.421 4.320 0.014 0.000 0.209 245 K C 1.632 178.053 176.600 -0.297 0.000 1.048 245 K CA 1.930 57.688 56.287 -0.882 0.000 0.930 245 K CB -0.806 31.018 32.500 -1.127 0.000 0.714 245 K HN 0.756 nan 8.250 nan 0.000 0.438 246 G N 0.526 109.165 108.800 -0.269 0.000 2.672 246 G HA2 -0.439 3.530 3.960 0.014 0.000 0.324 246 G HA3 -0.439 3.530 3.960 0.014 0.000 0.324 246 G C 0.424 175.189 174.900 -0.224 0.000 1.286 246 G CA 0.894 45.855 45.100 -0.233 0.000 1.004 246 G HN 0.599 nan 8.290 nan 0.000 0.548 247 N N -0.280 118.246 118.700 -0.290 0.000 2.467 247 N HA 0.160 4.909 4.740 0.014 0.000 0.184 247 N C 0.023 175.469 175.510 -0.106 0.000 1.106 247 N CA -0.003 52.931 53.050 -0.193 0.000 0.892 247 N CB 0.060 38.444 38.487 -0.173 0.000 0.969 247 N HN 0.405 nan 8.380 nan 0.000 0.454 248 Y N 1.758 122.074 120.300 0.027 0.000 2.632 248 Y HA -0.084 4.475 4.550 0.014 0.000 0.329 248 Y C 1.684 177.688 175.900 0.174 0.000 1.174 248 Y CA -0.150 58.015 58.100 0.107 0.000 1.469 248 Y CB 0.354 38.935 38.460 0.202 0.000 1.242 248 Y HN 0.045 nan 8.280 nan 0.000 0.540 249 Q N 3.652 123.637 119.800 0.307 0.000 2.096 249 Q HA -0.103 4.246 4.340 0.014 0.000 0.204 249 Q C -0.440 175.731 176.000 0.285 0.000 0.982 249 Q CA 1.957 57.810 55.803 0.082 0.000 0.850 249 Q CB 0.106 28.756 28.738 -0.145 0.000 0.901 249 Q HN 0.683 nan 8.270 nan 0.000 0.422 250 W N -3.403 118.059 121.300 0.270 0.000 2.959 250 W HA 0.226 4.894 4.660 0.014 0.000 0.358 250 W C -0.095 176.522 176.519 0.163 0.000 1.228 250 W CA -1.706 55.808 57.345 0.281 0.000 1.183 250 W CB -0.853 28.792 29.460 0.309 0.000 1.467 250 W HN -0.098 nan 8.180 nan 0.000 0.578 251 F N 1.758 121.529 119.950 -0.299 0.000 2.216 251 F HA -0.050 4.486 4.527 0.014 0.000 0.300 251 F C 1.899 177.479 175.800 -0.368 0.000 1.085 251 F CA 2.225 59.892 58.000 -0.555 0.000 1.326 251 F CB -0.011 38.554 39.000 -0.725 0.000 1.027 251 F HN 0.217 nan 8.300 nan 0.000 0.497 252 I N 0.481 120.590 120.570 -0.768 0.000 2.194 252 I HA -0.357 3.821 4.170 0.014 0.000 0.246 252 I C 1.992 177.775 176.117 -0.557 0.000 1.093 252 I CA 1.658 62.444 61.300 -0.856 0.000 1.355 252 I CB -0.560 36.616 38.000 -1.373 0.000 1.046 252 I HN 0.133 nan 8.210 nan 0.000 0.413 253 D N -0.080 120.071 120.400 -0.415 0.000 2.097 253 D HA -0.243 4.405 4.640 0.014 0.000 0.195 253 D C 1.905 177.626 176.300 -0.964 0.000 0.989 253 D CA 1.365 55.016 54.000 -0.582 0.000 0.827 253 D CB -0.580 39.977 40.800 -0.405 0.000 0.966 253 D HN 0.377 nan 8.370 nan 0.000 0.456 254 Y N 0.376 119.930 120.300 -1.243 0.000 2.114 254 Y HA -0.362 4.197 4.550 0.014 0.000 0.282 254 Y C 2.386 177.809 175.900 -0.795 0.000 1.165 254 Y CA 1.730 59.052 58.100 -1.297 0.000 1.148 254 Y CB -0.647 37.453 38.460 -0.600 0.000 0.972 254 Y HN 0.017 nan 8.280 nan 0.000 0.504 255 Y N 0.149 119.863 120.300 -0.977 0.000 2.163 255 Y HA -0.214 4.345 4.550 0.014 0.000 0.288 255 Y C 2.146 177.708 175.900 -0.563 0.000 1.136 255 Y CA 1.980 59.541 58.100 -0.899 0.000 1.147 255 Y CB -0.587 37.258 38.460 -1.025 0.000 0.987 255 Y HN 0.179 nan 8.280 nan 0.000 0.509 256 L N -0.155 120.817 121.223 -0.418 0.000 2.017 256 L HA -0.222 4.126 4.340 0.014 0.000 0.208 256 L C 2.285 179.020 176.870 -0.225 0.000 1.073 256 L CA 1.791 56.502 54.840 -0.214 0.000 0.745 256 L CB -0.705 41.357 42.059 0.004 0.000 0.894 256 L HN 0.197 nan 8.230 nan 0.000 0.432 257 D N 0.072 120.321 120.400 -0.253 0.000 2.104 257 D HA -0.204 4.445 4.640 0.014 0.000 0.194 257 D C 1.954 178.065 176.300 -0.316 0.000 0.994 257 D CA 1.317 55.227 54.000 -0.150 0.000 0.830 257 D CB -0.030 40.762 40.800 -0.013 0.000 0.959 257 D HN 0.194 nan 8.370 nan 0.000 0.452 258 N N -0.686 117.714 118.700 -0.499 0.000 2.300 258 N HA -0.075 4.673 4.740 0.014 0.000 0.179 258 N C 1.726 176.960 175.510 -0.460 0.000 1.016 258 N CA 0.545 53.300 53.050 -0.491 0.000 0.876 258 N CB -0.037 38.040 38.487 -0.683 0.000 0.979 258 N HN 0.267 nan 8.380 nan 0.000 0.432 259 M N 1.099 120.366 119.600 -0.555 0.000 2.175 259 M HA -0.057 4.431 4.480 0.014 0.000 0.264 259 M C 2.042 178.051 176.300 -0.486 0.000 1.063 259 M CA 0.937 55.965 55.300 -0.453 0.000 1.119 259 M CB -0.740 31.579 32.600 -0.468 0.000 1.377 259 M HN 0.016 nan 8.290 nan 0.000 0.415 260 K N 1.032 120.955 120.400 -0.795 0.000 2.002 260 K HA -0.195 4.134 4.320 0.014 0.000 0.209 260 K C 2.019 178.284 176.600 -0.558 0.000 1.048 260 K CA 1.532 57.115 56.287 -1.173 0.000 0.930 260 K CB -0.322 31.569 32.500 -1.015 0.000 0.714 260 K HN 0.303 nan 8.250 nan 0.000 0.438 261 K N 0.776 120.951 120.400 -0.375 0.000 2.032 261 K HA -0.163 4.165 4.320 0.014 0.000 0.209 261 K C 1.701 178.182 176.600 -0.199 0.000 1.048 261 K CA 2.010 58.157 56.287 -0.234 0.000 0.927 261 K CB -0.161 32.232 32.500 -0.179 0.000 0.712 261 K HN 0.265 nan 8.250 nan 0.000 0.441 262 N N -0.201 118.368 118.700 -0.217 0.000 2.188 262 N HA -0.104 4.645 4.740 0.014 0.000 0.184 262 N C 1.756 177.185 175.510 -0.135 0.000 1.018 262 N CA 1.250 54.205 53.050 -0.158 0.000 0.858 262 N CB -0.001 38.390 38.487 -0.160 0.000 0.989 262 N HN 0.136 nan 8.380 nan 0.000 0.426 263 S N 0.925 116.524 115.700 -0.169 0.000 2.355 263 S HA -0.112 4.367 4.470 0.014 0.000 0.222 263 S C 1.211 175.752 174.600 -0.099 0.000 1.031 263 S CA 1.061 59.197 58.200 -0.107 0.000 0.993 263 S CB -0.261 62.901 63.200 -0.063 0.000 0.859 263 S HN 0.293 nan 8.310 nan 0.000 0.453 264 D N 1.916 122.231 120.400 -0.142 0.000 2.123 264 D HA -0.054 4.594 4.640 0.014 0.000 0.196 264 D C 2.092 178.348 176.300 -0.073 0.000 0.992 264 D CA 1.289 55.228 54.000 -0.102 0.000 0.833 264 D CB -0.479 40.250 40.800 -0.118 0.000 0.954 264 D HN 0.401 nan 8.370 nan 0.000 0.455 265 A N 0.761 123.534 122.820 -0.078 0.000 1.930 265 A HA 0.016 4.344 4.320 0.014 0.000 0.217 265 A C 2.226 179.785 177.584 -0.043 0.000 1.175 265 A CA 1.956 53.959 52.037 -0.056 0.000 0.627 265 A CB -0.474 18.491 19.000 -0.058 0.000 0.815 265 A HN 0.239 nan 8.150 nan 0.000 0.443 266 A N -2.026 120.766 122.820 -0.046 0.000 2.169 266 A HA 0.400 4.728 4.320 0.014 0.000 0.212 266 A C 1.857 179.425 177.584 -0.027 0.000 1.153 266 A CA 1.279 53.296 52.037 -0.033 0.000 0.756 266 A CB -0.800 18.178 19.000 -0.035 0.000 0.813 266 A HN 1.889 nan 8.150 nan 0.000 0.471 267 G N -0.462 108.320 108.800 -0.030 0.000 2.136 267 G HA2 -0.259 3.710 3.960 0.014 0.000 0.242 267 G HA3 -0.259 3.710 3.960 0.014 0.000 0.242 267 G C 0.015 174.905 174.900 -0.017 0.000 0.989 267 G CA 0.763 45.849 45.100 -0.023 0.000 0.682 267 G HN 1.298 nan 8.290 nan 0.000 0.522 268 K N -1.522 118.869 120.400 -0.016 0.000 2.587 268 K HA 0.594 4.922 4.320 0.014 0.000 0.276 268 K C -0.193 176.412 176.600 0.008 0.000 0.956 268 K CA -1.128 55.156 56.287 -0.006 0.000 0.857 268 K CB 1.253 33.746 32.500 -0.011 0.000 1.431 268 K HN 0.231 nan 8.250 nan 0.000 0.420 269 R N 2.300 122.816 120.500 0.027 0.000 2.480 269 R HA 0.027 4.375 4.340 0.014 0.000 0.303 269 R C -0.079 176.232 176.300 0.017 0.000 0.985 269 R CA 0.194 56.330 56.100 0.059 0.000 1.051 269 R CB 0.147 30.454 30.300 0.013 0.000 0.935 269 R HN 0.765 nan 8.270 nan 0.000 0.410 270 L N 4.563 125.808 121.223 0.038 0.000 2.609 270 L HA 0.191 4.539 4.340 0.014 0.000 0.230 270 L C 0.003 176.859 176.870 -0.023 0.000 1.087 270 L CA -0.137 54.698 54.840 -0.009 0.000 0.874 270 L CB 0.343 42.386 42.059 -0.027 0.000 1.114 270 L HN 0.488 nan 8.230 nan 0.000 0.488 271 L N -0.597 120.613 121.223 -0.022 0.000 2.343 271 L HA 0.351 4.699 4.340 0.014 0.000 0.278 271 L C 0.332 177.042 176.870 -0.265 0.000 0.996 271 L CA 0.111 54.884 54.840 -0.113 0.000 0.831 271 L CB 1.130 43.136 42.059 -0.090 0.000 1.232 271 L HN -0.075 nan 8.230 nan 0.000 0.413 272 D N 3.612 123.842 120.400 -0.285 0.000 2.201 272 D HA 0.186 4.834 4.640 0.014 0.000 0.209 272 D C 0.083 176.053 176.300 -0.550 0.000 0.961 272 D CA 0.818 54.577 54.000 -0.401 0.000 0.861 272 D CB 0.680 41.274 40.800 -0.344 0.000 0.997 272 D HN 0.519 nan 8.370 nan 0.000 0.486 273 A N 1.102 123.539 122.820 -0.638 0.000 2.353 273 A HA 0.423 4.751 4.320 0.014 0.000 0.299 273 A C -0.844 176.479 177.584 -0.435 0.000 1.089 273 A CA -0.586 51.032 52.037 -0.699 0.000 0.736 273 A CB 1.241 19.445 19.000 -1.327 0.000 1.195 273 A HN 0.107 nan 8.150 nan 0.000 0.447 274 L N 2.325 123.354 121.223 -0.322 0.000 2.530 274 L HA 0.321 4.670 4.340 0.014 0.000 0.273 274 L C -0.330 176.380 176.870 -0.266 0.000 1.141 274 L CA 0.559 55.259 54.840 -0.233 0.000 0.905 274 L CB 0.085 41.998 42.059 -0.242 0.000 1.202 274 L HN 0.662 nan 8.230 nan 0.000 0.473 275 D N 4.208 124.502 120.400 -0.177 0.000 2.217 275 D HA 0.586 5.235 4.640 0.014 0.000 0.243 275 D C -1.290 174.925 176.300 -0.141 0.000 1.054 275 D CA -0.270 53.683 54.000 -0.078 0.000 0.838 275 D CB 0.953 41.845 40.800 0.154 0.000 1.162 275 D HN 0.347 nan 8.370 nan 0.000 0.472 276 L N 2.875 124.031 121.223 -0.112 0.000 2.393 276 L HA 0.455 4.804 4.340 0.014 0.000 0.260 276 L C -0.671 176.463 176.870 0.439 0.000 1.002 276 L CA -0.703 54.125 54.840 -0.020 0.000 0.818 276 L CB 2.049 43.900 42.059 -0.347 0.000 1.369 276 L HN 0.612 nan 8.230 nan 0.000 0.412 277 H N 1.288 120.644 119.070 0.476 0.000 2.492 277 H HA 0.386 4.950 4.556 0.014 0.000 0.345 277 H C -1.259 174.470 175.328 0.669 0.000 1.136 277 H CA -0.615 55.724 56.048 0.485 0.000 1.202 277 H CB 2.235 32.219 29.762 0.370 0.000 1.524 277 H HN 0.572 nan 8.280 nan 0.000 0.506 278 W N 5.106 126.608 121.300 0.337 0.000 2.604 278 W HA 0.201 4.870 4.660 0.015 0.000 0.302 278 W C -2.150 174.324 176.519 -0.075 0.000 1.013 278 W CA -0.636 56.850 57.345 0.236 0.000 1.338 278 W CB 0.868 30.506 29.460 0.298 0.000 1.233 278 W HN 0.659 nan 8.180 nan 0.000 0.390 279 Y N 5.859 126.076 120.300 -0.138 0.000 2.369 279 Y HA 0.290 4.848 4.550 0.014 0.000 0.337 279 Y C -1.533 173.994 175.900 -0.621 0.000 0.961 279 Y CA -2.297 55.632 58.100 -0.285 0.000 1.186 279 Y CB 0.650 39.038 38.460 -0.121 0.000 1.139 279 Y HN 0.101 nan 8.280 nan 0.000 0.494 280 P HA -0.054 nan 4.420 nan 0.000 0.264 280 P C 0.192 177.256 177.300 -0.393 0.000 1.183 280 P CA 0.260 62.940 63.100 -0.700 0.000 0.763 280 P CB 1.163 32.581 31.700 -0.470 0.000 0.807 281 E N 1.137 121.085 120.200 -0.420 0.000 2.447 281 E HA 0.064 4.422 4.350 0.014 0.000 0.195 281 E C 0.753 177.256 176.600 -0.161 0.000 1.028 281 E CA -0.070 56.180 56.400 -0.251 0.000 0.876 281 E CB 0.129 29.605 29.700 -0.373 0.000 0.885 281 E HN 0.540 nan 8.360 nan 0.000 0.500 282 A N 2.115 124.853 122.820 -0.137 0.000 2.584 282 A HA -0.056 4.273 4.320 0.014 0.000 0.239 282 A C 0.175 177.754 177.584 -0.008 0.000 1.043 282 A CA 0.785 52.800 52.037 -0.036 0.000 0.756 282 A CB -0.033 19.006 19.000 0.065 0.000 0.963 282 A HN -0.022 nan 8.150 nan 0.000 0.511 283 K N 1.119 121.517 120.400 -0.003 0.000 2.267 283 K HA 0.693 5.022 4.320 0.014 0.000 0.246 283 K C 0.094 176.706 176.600 0.020 0.000 0.954 283 K CA -0.185 56.107 56.287 0.008 0.000 0.824 283 K CB 2.461 34.961 32.500 -0.000 0.000 1.167 283 K HN 0.860 nan 8.250 nan 0.000 0.431 284 G N -1.024 107.790 108.800 0.022 0.000 2.706 284 G HA2 0.477 4.445 3.960 0.014 0.000 0.297 284 G HA3 0.477 4.445 3.960 0.014 0.000 0.297 284 G C 0.132 175.034 174.900 0.003 0.000 1.403 284 G CA -0.357 44.752 45.100 0.015 0.000 0.954 284 G HN 0.704 nan 8.290 nan 0.000 0.500 285 G N -0.594 108.201 108.800 -0.008 0.000 2.321 285 G HA2 0.208 4.176 3.960 0.014 0.000 0.287 285 G HA3 0.208 4.176 3.960 0.014 0.000 0.287 285 G C 1.525 176.421 174.900 -0.007 0.000 1.018 285 G CA 1.402 46.494 45.100 -0.014 0.000 0.855 285 G HN 2.662 nan 8.290 nan 0.000 0.507 286 G N -2.243 106.554 108.800 -0.004 0.000 2.179 286 G HA2 -0.166 3.802 3.960 0.014 0.000 0.257 286 G HA3 -0.166 3.802 3.960 0.014 0.000 0.257 286 G C 0.083 174.987 174.900 0.006 0.000 1.010 286 G CA 1.141 46.242 45.100 0.001 0.000 0.736 286 G HN 1.214 nan 8.290 nan 0.000 0.513 287 Q N -0.866 118.939 119.800 0.008 0.000 2.372 287 Q HA 0.425 4.774 4.340 0.014 0.000 0.273 287 Q C 0.156 176.166 176.000 0.016 0.000 1.078 287 Q CA -0.965 54.845 55.803 0.012 0.000 0.806 287 Q CB 1.758 30.502 28.738 0.011 0.000 1.332 287 Q HN 0.454 nan 8.270 nan 0.000 0.435 288 R N 1.021 121.531 120.500 0.017 0.000 2.537 288 R HA 0.062 4.410 4.340 0.014 0.000 0.280 288 R C 1.308 177.622 176.300 0.023 0.000 1.058 288 R CA 0.117 56.225 56.100 0.013 0.000 1.057 288 R CB 0.565 30.871 30.300 0.010 0.000 0.973 288 R HN 0.566 nan 8.270 nan 0.000 0.438 289 V N 0.859 120.791 119.914 0.029 0.000 2.913 289 V HA -0.149 3.979 4.120 0.014 0.000 0.260 289 V C 1.793 177.934 176.094 0.078 0.000 1.098 289 V CA 1.819 64.158 62.300 0.066 0.000 1.121 289 V CB -0.865 31.023 31.823 0.108 0.000 0.714 289 V HN 0.949 nan 8.190 nan 0.000 0.487 290 T N -2.104 112.479 114.554 0.047 0.000 3.025 290 T HA -0.100 4.258 4.350 0.014 0.000 0.270 290 T C 1.073 175.818 174.700 0.076 0.000 1.126 290 T CA 1.175 63.316 62.100 0.068 0.000 1.105 290 T CB -1.057 67.837 68.868 0.042 0.000 0.884 290 T HN 0.647 nan 8.240 nan 0.000 0.522 291 T N 2.002 116.591 114.554 0.058 0.000 2.906 291 T HA 0.148 4.507 4.350 0.014 0.000 0.320 291 T C 1.494 176.236 174.700 0.069 0.000 1.088 291 T CA 0.345 62.477 62.100 0.053 0.000 1.120 291 T CB 0.644 69.532 68.868 0.034 0.000 1.000 291 T HN 0.469 nan 8.240 nan 0.000 0.550 292 S N 1.891 117.630 115.700 0.065 0.000 2.528 292 S HA 0.044 4.522 4.470 0.014 0.000 0.219 292 S C 0.543 175.171 174.600 0.046 0.000 0.985 292 S CA 0.079 58.323 58.200 0.073 0.000 0.914 292 S CB -0.083 63.163 63.200 0.078 0.000 0.776 292 S HN 0.801 nan 8.310 nan 0.000 0.526 293 D N 2.900 123.316 120.400 0.027 0.000 2.359 293 D HA 0.172 4.821 4.640 0.014 0.000 0.250 293 D C 1.025 177.304 176.300 -0.036 0.000 1.264 293 D CA 0.303 54.305 54.000 0.004 0.000 0.911 293 D CB 0.973 41.778 40.800 0.008 0.000 1.056 293 D HN 0.332 nan 8.370 nan 0.000 0.499 294 T N -0.452 114.055 114.554 -0.079 0.000 3.163 294 T HA 0.010 4.368 4.350 0.014 0.000 0.252 294 T C 1.577 176.175 174.700 -0.170 0.000 1.056 294 T CA 0.238 62.199 62.100 -0.231 0.000 0.947 294 T CB -0.214 68.363 68.868 -0.485 0.000 1.016 294 T HN 0.224 nan 8.240 nan 0.000 0.554 295 S N 0.981 116.643 115.700 -0.062 0.000 2.453 295 S HA 0.017 4.496 4.470 0.014 0.000 0.231 295 S C 1.005 175.587 174.600 -0.030 0.000 1.005 295 S CA -0.134 58.053 58.200 -0.021 0.000 0.949 295 S CB -0.617 62.583 63.200 0.001 0.000 0.774 295 S HN 0.467 nan 8.310 nan 0.000 0.510 296 N N 1.851 120.524 118.700 -0.044 0.000 2.439 296 N HA 0.206 4.954 4.740 0.014 0.000 0.243 296 N C 0.798 176.269 175.510 -0.065 0.000 1.088 296 N CA -0.064 52.959 53.050 -0.044 0.000 0.940 296 N CB 1.128 39.597 38.487 -0.029 0.000 1.180 296 N HN 0.067 nan 8.380 nan 0.000 0.505 297 V N 3.052 122.903 119.914 -0.104 0.000 2.358 297 V HA -0.172 3.956 4.120 0.014 0.000 0.246 297 V C 1.362 177.339 176.094 -0.195 0.000 1.047 297 V CA 1.463 63.632 62.300 -0.219 0.000 1.035 297 V CB -0.281 31.321 31.823 -0.368 0.000 0.658 297 V HN 0.550 nan 8.190 nan 0.000 0.452 298 D N -1.027 119.300 120.400 -0.123 0.000 2.178 298 D HA -0.155 4.493 4.640 0.014 0.000 0.202 298 D C 2.095 178.384 176.300 -0.018 0.000 0.974 298 D CA 1.347 55.306 54.000 -0.068 0.000 0.841 298 D CB -0.485 40.285 40.800 -0.050 0.000 0.953 298 D HN 0.482 nan 8.370 nan 0.000 0.478 299 C N 0.953 120.245 119.300 -0.014 0.000 2.453 299 C HA -0.096 4.373 4.460 0.014 0.000 0.277 299 C C 2.360 177.379 174.990 0.050 0.000 1.262 299 C CA 0.564 59.593 59.018 0.017 0.000 1.718 299 C CB -1.087 26.657 27.740 0.008 0.000 2.031 299 C HN 0.269 nan 8.230 nan 0.000 0.480 300 N N 1.070 119.797 118.700 0.044 0.000 2.094 300 N HA -0.138 4.611 4.740 0.014 0.000 0.191 300 N C 1.687 177.315 175.510 0.196 0.000 1.023 300 N CA 1.413 54.545 53.050 0.137 0.000 0.857 300 N CB -0.447 38.177 38.487 0.229 0.000 1.013 300 N HN 0.642 nan 8.380 nan 0.000 0.426 301 K N 0.668 121.150 120.400 0.137 0.000 2.025 301 K HA 0.075 4.403 4.320 0.014 0.000 0.207 301 K C 2.132 178.807 176.600 0.124 0.000 1.049 301 K CA 1.152 57.525 56.287 0.143 0.000 0.933 301 K CB -0.197 32.342 32.500 0.065 0.000 0.714 301 K HN 0.125 nan 8.250 nan 0.000 0.438 302 A N 1.755 124.639 122.820 0.106 0.000 1.948 302 A HA -0.242 4.086 4.320 0.014 0.000 0.220 302 A C 2.098 179.770 177.584 0.147 0.000 1.177 302 A CA 1.740 53.853 52.037 0.126 0.000 0.636 302 A CB -0.554 18.507 19.000 0.101 0.000 0.815 302 A HN 0.277 nan 8.150 nan 0.000 0.449 303 R N -0.713 119.880 120.500 0.155 0.000 2.070 303 R HA -0.117 4.231 4.340 0.014 0.000 0.233 303 R C 2.114 178.523 176.300 0.182 0.000 1.137 303 R CA 2.077 58.300 56.100 0.205 0.000 0.945 303 R CB -0.338 30.086 30.300 0.207 0.000 0.845 303 R HN 0.551 nan 8.270 nan 0.000 0.430 304 M N 0.308 119.989 119.600 0.134 0.000 2.296 304 M HA -0.122 4.367 4.480 0.014 0.000 0.265 304 M C 1.961 178.268 176.300 0.012 0.000 1.064 304 M CA 1.195 56.540 55.300 0.075 0.000 1.109 304 M CB 0.030 32.685 32.600 0.093 0.000 1.396 304 M HN 0.130 nan 8.290 nan 0.000 0.430 305 Q N 0.034 119.833 119.800 -0.001 0.000 2.311 305 Q HA 0.089 4.438 4.340 0.014 0.000 0.203 305 Q C 2.258 178.104 176.000 -0.256 0.000 0.954 305 Q CA 1.295 56.992 55.803 -0.176 0.000 0.885 305 Q CB -0.498 28.152 28.738 -0.147 0.000 0.963 305 Q HN 0.550 nan 8.270 nan 0.000 0.471 306 A N 1.974 124.805 122.820 0.018 0.000 1.940 306 A HA -0.121 4.207 4.320 0.014 0.000 0.219 306 A C -0.440 177.264 177.584 0.200 0.000 1.176 306 A CA 1.155 53.307 52.037 0.192 0.000 0.631 306 A CB -1.473 17.758 19.000 0.385 0.000 0.814 306 A HN 0.253 nan 8.150 nan 0.000 0.446 307 P HA -0.143 nan 4.420 nan 0.000 0.221 307 P C 1.255 178.578 177.300 0.037 0.000 1.145 307 P CA 1.029 64.117 63.100 -0.019 0.000 0.795 307 P CB -0.134 31.422 31.700 -0.239 0.000 0.775 308 R N -0.852 119.546 120.500 -0.171 0.000 2.152 308 R HA -0.043 4.305 4.340 0.014 0.000 0.232 308 R C 2.099 178.150 176.300 -0.414 0.000 1.117 308 R CA 1.305 57.090 56.100 -0.525 0.000 0.981 308 R CB -0.712 29.078 30.300 -0.850 0.000 0.870 308 R HN 0.172 nan 8.270 nan 0.000 0.451 309 S N 0.909 116.592 115.700 -0.028 0.000 2.500 309 S HA -0.028 4.450 4.470 0.014 0.000 0.239 309 S C 1.675 176.292 174.600 0.029 0.000 0.989 309 S CA 0.729 58.997 58.200 0.113 0.000 0.951 309 S CB -0.049 63.335 63.200 0.306 0.000 0.759 309 S HN 0.258 nan 8.310 nan 0.000 0.523 310 L N 0.243 121.469 121.223 0.005 0.000 2.240 310 L HA 0.045 4.393 4.340 0.014 0.000 0.211 310 L C 2.228 179.075 176.870 -0.039 0.000 1.106 310 L CA 0.722 55.537 54.840 -0.041 0.000 0.793 310 L CB -0.197 41.862 42.059 -0.001 0.000 0.927 310 L HN 0.659 nan 8.230 nan 0.000 0.446 311 W N -2.520 118.652 121.300 -0.213 0.000 2.576 311 W HA 0.275 4.943 4.660 0.014 0.000 0.236 311 W C -0.312 176.080 176.519 -0.213 0.000 0.989 311 W CA -0.212 56.887 57.345 -0.411 0.000 1.254 311 W CB 0.064 29.006 29.460 -0.863 0.000 0.857 311 W HN -0.099 nan 8.180 nan 0.000 0.662 312 D N 2.646 122.493 120.400 -0.922 0.000 2.412 312 D HA 0.186 4.835 4.640 0.014 0.000 0.224 312 D C 1.312 177.387 176.300 -0.374 0.000 1.093 312 D CA 0.139 53.547 54.000 -0.987 0.000 0.850 312 D CB 1.869 41.656 40.800 -1.688 0.000 1.046 312 D HN -0.005 nan 8.370 nan 0.000 0.507 313 S N 1.514 117.107 115.700 -0.179 0.000 2.515 313 S HA -0.142 4.336 4.470 0.014 0.000 0.231 313 S C 1.568 176.119 174.600 -0.080 0.000 0.987 313 S CA 1.112 59.258 58.200 -0.089 0.000 0.936 313 S CB -0.458 62.728 63.200 -0.024 0.000 0.766 313 S HN 0.508 nan 8.310 nan 0.000 0.528 314 T N -2.567 111.932 114.554 -0.092 0.000 3.107 314 T HA 0.201 4.559 4.350 0.014 0.000 0.249 314 T C 0.065 174.742 174.700 -0.039 0.000 1.096 314 T CA -0.413 61.654 62.100 -0.056 0.000 1.012 314 T CB -0.531 68.319 68.868 -0.030 0.000 0.977 314 T HN 0.449 nan 8.240 nan 0.000 0.527 315 Y N 2.227 122.404 120.300 -0.206 0.000 2.330 315 Y HA 0.536 5.094 4.550 0.014 0.000 0.336 315 Y C -0.690 175.117 175.900 -0.156 0.000 1.036 315 Y CA -0.931 57.057 58.100 -0.187 0.000 1.125 315 Y CB 1.530 39.837 38.460 -0.254 0.000 1.194 315 Y HN -0.014 nan 8.280 nan 0.000 0.469 316 T N 6.886 120.913 114.554 -0.878 0.000 2.770 316 T HA 0.272 4.631 4.350 0.014 0.000 0.283 316 T C -0.767 173.349 174.700 -0.973 0.000 0.988 316 T CA -0.860 60.813 62.100 -0.711 0.000 0.957 316 T CB 0.629 69.252 68.868 -0.409 0.000 0.930 316 T HN 0.717 nan 8.240 nan 0.000 0.443 317 E N 1.987 121.822 120.200 -0.608 0.000 2.248 317 E HA 0.365 4.723 4.350 0.014 0.000 0.272 317 E C -0.902 175.551 176.600 -0.245 0.000 1.008 317 E CA -0.865 55.330 56.400 -0.341 0.000 0.856 317 E CB 0.951 30.631 29.700 -0.034 0.000 1.120 317 E HN 0.264 nan 8.360 nan 0.000 0.397 318 D N 2.076 122.385 120.400 -0.152 0.000 2.435 318 D HA 0.139 4.788 4.640 0.014 0.000 0.230 318 D C -1.251 174.979 176.300 -0.116 0.000 1.215 318 D CA 0.091 54.014 54.000 -0.128 0.000 0.947 318 D CB -0.129 40.624 40.800 -0.079 0.000 1.048 318 D HN 0.536 nan 8.370 nan 0.000 0.512 319 S N 2.778 118.379 115.700 -0.166 0.000 2.643 319 S HA 0.273 4.751 4.470 0.014 0.000 0.270 319 S C 1.112 175.617 174.600 -0.158 0.000 1.166 319 S CA -1.047 57.050 58.200 -0.172 0.000 0.815 319 S CB 0.248 63.264 63.200 -0.307 0.000 1.139 319 S HN 0.442 nan 8.310 nan 0.000 0.472 320 W N 0.929 122.185 121.300 -0.073 0.000 2.392 320 W HA 0.017 4.685 4.660 0.013 0.000 0.279 320 W C 1.186 177.657 176.519 -0.080 0.000 1.225 320 W CA 0.894 58.240 57.345 0.002 0.000 1.233 320 W CB -1.193 28.354 29.460 0.145 0.000 1.122 320 W HN 0.619 nan 8.180 nan 0.000 0.561 321 I N 2.035 122.019 120.570 -0.977 0.000 2.142 321 I HA -0.153 4.026 4.170 0.014 0.000 0.240 321 I C 2.977 178.735 176.117 -0.597 0.000 1.078 321 I CA 1.940 62.603 61.300 -1.062 0.000 1.343 321 I CB -1.617 35.594 38.000 -1.316 0.000 1.046 321 I HN 0.023 nan 8.210 nan 0.000 0.405 322 G N 0.022 108.540 108.800 -0.471 0.000 2.469 322 G HA2 -0.311 3.657 3.960 0.014 0.000 0.220 322 G HA3 -0.311 3.657 3.960 0.014 0.000 0.220 322 G C 1.640 176.330 174.900 -0.350 0.000 1.136 322 G CA 0.898 45.783 45.100 -0.358 0.000 0.759 322 G HN 0.451 nan 8.290 nan 0.000 0.562 323 Q N -1.281 118.281 119.800 -0.397 0.000 2.089 323 Q HA -0.021 4.327 4.340 0.014 0.000 0.195 323 Q C 2.122 177.743 176.000 -0.632 0.000 0.963 323 Q CA 0.943 56.373 55.803 -0.622 0.000 0.834 323 Q CB -0.049 28.158 28.738 -0.885 0.000 0.906 323 Q HN 0.734 nan 8.270 nan 0.000 0.452 324 W N -1.748 119.552 121.300 0.000 0.000 2.907 324 W HA 0.201 4.869 4.660 0.014 0.000 0.271 324 W C 0.729 177.279 176.519 0.050 0.000 1.253 324 W CA -0.592 56.803 57.345 0.083 0.000 1.501 324 W CB 0.833 30.410 29.460 0.196 0.000 1.047 324 W HN 0.048 nan 8.180 nan 0.000 0.610 325 C N 0.795 120.064 119.300 -0.052 0.000 2.814 325 C HA 0.256 4.724 4.460 0.014 0.000 0.242 325 C C 1.674 176.194 174.990 -0.784 0.000 1.704 325 C CA -1.035 57.654 59.018 -0.549 0.000 1.608 325 C CB -1.012 26.281 27.740 -0.744 0.000 2.939 325 C HN 0.231 nan 8.230 nan 0.000 0.512 326 K N 1.753 121.940 120.400 -0.355 0.000 2.160 326 K HA -0.168 4.161 4.320 0.014 0.000 0.206 326 K C 2.042 178.538 176.600 -0.174 0.000 1.047 326 K CA 1.896 58.042 56.287 -0.234 0.000 0.930 326 K CB -0.028 32.419 32.500 -0.088 0.000 0.720 326 K HN 0.881 nan 8.250 nan 0.000 0.450 327 W N -0.151 121.151 121.300 0.004 0.000 2.387 327 W HA -0.046 4.622 4.660 0.015 0.000 0.272 327 W C 1.177 177.663 176.519 -0.057 0.000 1.224 327 W CA 0.866 58.201 57.345 -0.016 0.000 1.210 327 W CB -0.825 28.634 29.460 -0.003 0.000 1.125 327 W HN 0.014 nan 8.180 nan 0.000 0.572 328 G N 1.103 109.596 108.800 -0.512 0.000 3.042 328 G HA2 0.309 4.278 3.960 0.014 0.000 0.212 328 G HA3 0.309 4.278 3.960 0.014 0.000 0.212 328 G C 0.171 175.059 174.900 -0.020 0.000 1.166 328 G CA -0.318 44.599 45.100 -0.306 0.000 0.767 328 G HN 0.076 nan 8.290 nan 0.000 0.546 329 L N 1.138 122.302 121.223 -0.098 0.000 2.381 329 L HA 0.427 4.775 4.340 0.014 0.000 0.268 329 L C -2.250 174.595 176.870 -0.041 0.000 0.997 329 L CA -2.361 52.450 54.840 -0.048 0.000 0.818 329 L CB 2.914 44.914 42.059 -0.100 0.000 1.310 329 L HN -0.138 nan 8.230 nan 0.000 0.416 330 P HA 0.029 nan 4.420 nan 0.000 0.271 330 P C 0.467 177.769 177.300 0.003 0.000 1.216 330 P CA -0.459 62.616 63.100 -0.041 0.000 0.776 330 P CB 1.616 33.260 31.700 -0.093 0.000 0.881 331 L N 4.170 125.385 121.223 -0.014 0.000 1.994 331 L HA -0.165 4.183 4.340 0.014 0.000 0.208 331 L C 2.360 179.272 176.870 0.071 0.000 1.071 331 L CA 1.801 56.647 54.840 0.009 0.000 0.745 331 L CB -0.987 40.906 42.059 -0.277 0.000 0.892 331 L HN 0.339 nan 8.230 nan 0.000 0.431 332 I N -0.562 120.036 120.570 0.048 0.000 2.202 332 I HA -0.186 3.992 4.170 0.014 0.000 0.242 332 I C -0.359 175.822 176.117 0.106 0.000 1.091 332 I CA 1.060 62.426 61.300 0.110 0.000 1.368 332 I CB -1.518 36.565 38.000 0.138 0.000 1.058 332 I HN 0.239 nan 8.210 nan 0.000 0.410 333 P HA -0.172 nan 4.420 nan 0.000 0.216 333 P C 1.400 178.774 177.300 0.124 0.000 1.150 333 P CA 1.293 64.452 63.100 0.099 0.000 0.837 333 P CB 0.068 31.813 31.700 0.075 0.000 0.786 334 K N -0.586 119.895 120.400 0.135 0.000 2.057 334 K HA -0.051 4.277 4.320 0.014 0.000 0.206 334 K C 1.945 178.729 176.600 0.307 0.000 1.050 334 K CA 0.993 57.389 56.287 0.181 0.000 0.935 334 K CB -1.372 31.213 32.500 0.141 0.000 0.715 334 K HN -0.029 nan 8.250 nan 0.000 0.439 335 V N 0.490 120.580 119.914 0.293 0.000 2.379 335 V HA -0.189 3.939 4.120 0.014 0.000 0.245 335 V C 2.131 178.320 176.094 0.159 0.000 1.044 335 V CA 1.487 63.932 62.300 0.243 0.000 1.036 335 V CB -0.307 31.549 31.823 0.055 0.000 0.664 335 V HN 0.209 nan 8.190 nan 0.000 0.453 336 K N 0.538 121.017 120.400 0.133 0.000 2.057 336 K HA -0.160 4.169 4.320 0.014 0.000 0.207 336 K C 2.537 179.211 176.600 0.122 0.000 1.049 336 K CA 1.655 58.007 56.287 0.108 0.000 0.931 336 K CB -0.635 31.933 32.500 0.114 0.000 0.714 336 K HN 0.438 nan 8.250 nan 0.000 0.440 337 S N -0.376 115.413 115.700 0.148 0.000 2.359 337 S HA -0.172 4.307 4.470 0.014 0.000 0.224 337 S C 1.962 176.684 174.600 0.204 0.000 1.035 337 S CA 2.058 60.349 58.200 0.151 0.000 1.018 337 S CB -0.472 62.821 63.200 0.154 0.000 0.876 337 S HN 0.333 nan 8.310 nan 0.000 0.448 338 S N 1.588 117.471 115.700 0.305 0.000 2.359 338 S HA -0.033 4.445 4.470 0.014 0.000 0.224 338 S C 1.794 176.587 174.600 0.322 0.000 1.035 338 S CA 1.633 60.093 58.200 0.433 0.000 1.018 338 S CB -0.593 62.899 63.200 0.486 0.000 0.876 338 S HN 0.577 nan 8.310 nan 0.000 0.448 339 I N 1.810 122.485 120.570 0.176 0.000 2.127 339 I HA -0.221 3.958 4.170 0.014 0.000 0.241 339 I C 1.981 178.149 176.117 0.086 0.000 1.075 339 I CA 1.343 62.703 61.300 0.100 0.000 1.334 339 I CB -0.517 37.491 38.000 0.013 0.000 1.040 339 I HN 0.173 nan 8.210 nan 0.000 0.405 340 D N 0.758 121.198 120.400 0.066 0.000 2.178 340 D HA -0.139 4.509 4.640 0.014 0.000 0.201 340 D C 2.136 178.422 176.300 -0.023 0.000 0.980 340 D CA 1.036 55.053 54.000 0.028 0.000 0.842 340 D CB -0.126 40.694 40.800 0.034 0.000 0.948 340 D HN 0.254 nan 8.370 nan 0.000 0.472 341 K N -0.604 119.755 120.400 -0.068 0.000 2.211 341 K HA 0.022 4.351 4.320 0.014 0.000 0.201 341 K C 1.564 177.814 176.600 -0.583 0.000 1.052 341 K CA 0.570 56.654 56.287 -0.338 0.000 0.973 341 K CB 0.060 32.281 32.500 -0.465 0.000 0.766 341 K HN 0.335 nan 8.250 nan 0.000 0.466 342 Y N -2.064 118.286 120.300 0.083 0.000 2.581 342 Y HA 0.150 4.709 4.550 0.014 0.000 0.271 342 Y C 0.558 176.496 175.900 0.063 0.000 1.100 342 Y CA -0.128 58.007 58.100 0.060 0.000 1.281 342 Y CB 0.753 39.245 38.460 0.054 0.000 1.237 342 Y HN -0.047 nan 8.280 nan 0.000 0.514 343 Y N 1.342 121.664 120.300 0.037 0.000 2.580 343 Y HA 0.313 4.871 4.550 0.014 0.000 0.305 343 Y C -2.960 172.912 175.900 -0.047 0.000 1.069 343 Y CA -2.783 55.298 58.100 -0.032 0.000 1.193 343 Y CB 0.790 39.205 38.460 -0.076 0.000 1.126 343 Y HN -0.117 nan 8.280 nan 0.000 0.610 344 P HA 0.064 nan 4.420 nan 0.000 0.265 344 P C 0.758 178.053 177.300 -0.009 0.000 1.187 344 P CA 2.599 65.733 63.100 0.057 0.000 0.766 344 P CB 0.750 32.478 31.700 0.046 0.000 0.820 345 G N 1.181 109.935 108.800 -0.076 0.000 2.195 345 G HA2 -0.219 3.749 3.960 0.014 0.000 0.246 345 G HA3 -0.219 3.749 3.960 0.014 0.000 0.246 345 G C 0.283 175.025 174.900 -0.264 0.000 0.984 345 G CA 0.135 45.154 45.100 -0.134 0.000 0.633 345 G HN 0.616 nan 8.290 nan 0.000 0.525 346 T N 1.984 116.325 114.554 -0.356 0.000 2.901 346 T HA 0.484 4.842 4.350 0.014 0.000 0.301 346 T C 0.653 175.164 174.700 -0.316 0.000 1.012 346 T CA 0.314 62.140 62.100 -0.457 0.000 1.135 346 T CB 1.369 69.906 68.868 -0.551 0.000 0.936 346 T HN 0.453 nan 8.240 nan 0.000 0.539 347 K N 1.233 121.409 120.400 -0.374 0.000 2.109 347 K HA 0.600 4.928 4.320 0.014 0.000 0.243 347 K C -0.709 175.731 176.600 -0.267 0.000 1.006 347 K CA -0.901 55.200 56.287 -0.310 0.000 0.917 347 K CB 0.614 32.820 32.500 -0.490 0.000 1.081 347 K HN 0.241 nan 8.250 nan 0.000 0.468 348 L N 0.458 121.585 121.223 -0.159 0.000 2.333 348 L HA 0.424 4.773 4.340 0.014 0.000 0.280 348 L C -0.918 175.859 176.870 -0.154 0.000 1.004 348 L CA 0.162 54.879 54.840 -0.204 0.000 0.820 348 L CB 1.684 43.649 42.059 -0.156 0.000 1.247 348 L HN 0.601 nan 8.230 nan 0.000 0.416 349 S N 4.365 119.915 115.700 -0.251 0.000 2.526 349 S HA 0.707 5.185 4.470 0.014 0.000 0.293 349 S C -1.206 173.219 174.600 -0.291 0.000 1.092 349 S CA -0.421 57.760 58.200 -0.031 0.000 0.980 349 S CB 0.660 64.020 63.200 0.267 0.000 1.048 349 S HN 0.380 nan 8.310 nan 0.000 0.483 350 F N 3.314 123.332 119.950 0.113 0.000 2.363 350 F HA 0.283 4.819 4.527 0.014 0.000 0.366 350 F C 1.535 177.549 175.800 0.356 0.000 1.083 350 F CA -0.650 57.455 58.000 0.175 0.000 1.176 350 F CB 1.340 40.322 39.000 -0.030 0.000 1.432 350 F HN 0.730 nan 8.300 nan 0.000 0.482 351 S N -0.111 115.932 115.700 0.571 0.000 2.527 351 S HA 0.145 4.624 4.470 0.014 0.000 0.222 351 S C 0.287 175.085 174.600 0.330 0.000 0.985 351 S CA 0.192 58.711 58.200 0.531 0.000 0.921 351 S CB -0.121 63.372 63.200 0.489 0.000 0.772 351 S HN 0.584 nan 8.310 nan 0.000 0.529 352 E N -0.085 120.236 120.200 0.202 0.000 2.331 352 E HA 0.603 4.961 4.350 0.014 0.000 0.275 352 E C -1.629 174.976 176.600 0.008 0.000 0.895 352 E CA -1.006 55.362 56.400 -0.054 0.000 0.753 352 E CB 2.176 31.558 29.700 -0.529 0.000 1.216 352 E HN 0.513 nan 8.360 nan 0.000 0.434 353 Y N 0.088 120.268 120.300 -0.201 0.000 2.662 353 Y HA 0.613 5.171 4.550 0.014 0.000 0.334 353 Y C -1.722 174.125 175.900 -0.089 0.000 1.185 353 Y CA -1.020 56.922 58.100 -0.263 0.000 1.074 353 Y CB 1.624 40.218 38.460 0.224 0.000 1.330 353 Y HN 0.452 nan 8.280 nan 0.000 0.458 354 N N 1.267 119.974 118.700 0.010 0.000 2.827 354 N HA 0.127 4.875 4.740 0.014 0.000 0.248 354 N C -1.922 173.689 175.510 0.168 0.000 1.074 354 N CA -0.481 52.691 53.050 0.203 0.000 1.042 354 N CB 1.233 39.830 38.487 0.183 0.000 1.684 354 N HN 0.860 nan 8.380 nan 0.000 0.542 355 Y N 1.820 122.342 120.300 0.371 0.000 2.458 355 Y HA 0.322 4.880 4.550 0.014 0.000 0.256 355 Y C 1.599 177.640 175.900 0.235 0.000 1.159 355 Y CA 0.991 59.260 58.100 0.281 0.000 1.261 355 Y CB 0.232 38.852 38.460 0.266 0.000 1.119 355 Y HN 0.858 nan 8.280 nan 0.000 0.524 356 G N -0.092 108.902 108.800 0.324 0.000 2.796 356 G HA2 -0.011 3.958 3.960 0.014 0.000 0.226 356 G HA3 -0.011 3.958 3.960 0.014 0.000 0.226 356 G C 0.647 175.700 174.900 0.254 0.000 1.381 356 G CA -0.268 44.980 45.100 0.247 0.000 0.867 356 G HN 1.009 nan 8.290 nan 0.000 0.552 357 G N -0.850 108.065 108.800 0.191 0.000 2.412 357 G HA2 -0.175 3.793 3.960 0.014 0.000 0.297 357 G HA3 -0.175 3.793 3.960 0.014 0.000 0.297 357 G C 0.813 175.854 174.900 0.236 0.000 0.965 357 G CA 1.528 46.734 45.100 0.177 0.000 1.134 357 G HN 1.191 nan 8.290 nan 0.000 0.511 358 E N -0.106 120.244 120.200 0.250 0.000 2.268 358 E HA -0.075 4.284 4.350 0.014 0.000 0.195 358 E C 1.541 178.304 176.600 0.271 0.000 0.995 358 E CA 1.132 57.698 56.400 0.278 0.000 0.836 358 E CB 0.043 29.923 29.700 0.300 0.000 0.763 358 E HN 0.745 nan 8.360 nan 0.000 0.491 359 D N -0.793 119.765 120.400 0.264 0.000 2.525 359 D HA 0.029 4.678 4.640 0.014 0.000 0.229 359 D C -0.272 176.234 176.300 0.344 0.000 1.202 359 D CA -0.215 53.972 54.000 0.312 0.000 0.828 359 D CB -0.286 40.647 40.800 0.223 0.000 1.008 359 D HN 0.091 nan 8.370 nan 0.000 0.493 360 H N -0.973 118.108 119.070 0.020 0.000 2.851 360 H HA 0.331 4.895 4.556 0.013 0.000 0.372 360 H C 0.563 175.405 175.328 -0.810 0.000 1.158 360 H CA -0.898 54.953 56.048 -0.329 0.000 1.159 360 H CB 1.510 31.220 29.762 -0.087 0.000 1.757 360 H HN -0.166 nan 8.280 nan 0.000 0.546 361 I N 2.281 121.911 120.570 -1.567 0.000 2.248 361 I HA -0.233 3.946 4.170 0.014 0.000 0.248 361 I C 1.977 177.931 176.117 -0.270 0.000 1.107 361 I CA 2.367 63.081 61.300 -0.977 0.000 1.373 361 I CB -0.632 36.987 38.000 -0.634 0.000 1.055 361 I HN 0.739 nan 8.210 nan 0.000 0.418 362 S N -0.194 115.471 115.700 -0.060 0.000 2.399 362 S HA -0.076 4.403 4.470 0.014 0.000 0.231 362 S C 2.232 176.953 174.600 0.202 0.000 1.022 362 S CA 0.906 59.226 58.200 0.199 0.000 0.983 362 S CB -1.612 61.825 63.200 0.394 0.000 0.803 362 S HN 0.511 nan 8.310 nan 0.000 0.480 363 G N 1.163 110.091 108.800 0.213 0.000 2.403 363 G HA2 0.182 4.151 3.960 0.014 0.000 0.216 363 G HA3 0.182 4.151 3.960 0.014 0.000 0.216 363 G C 1.416 176.455 174.900 0.231 0.000 1.154 363 G CA 0.485 45.727 45.100 0.238 0.000 0.784 363 G HN 0.645 nan 8.290 nan 0.000 0.538 364 G N 0.880 109.818 108.800 0.229 0.000 2.408 364 G HA2 -0.106 3.862 3.960 0.014 0.000 0.217 364 G HA3 -0.106 3.862 3.960 0.014 0.000 0.217 364 G C 1.735 176.862 174.900 0.378 0.000 1.150 364 G CA 0.586 45.882 45.100 0.327 0.000 0.776 364 G HN 0.424 nan 8.290 nan 0.000 0.542 365 I N 1.112 121.854 120.570 0.287 0.000 2.286 365 I HA -0.098 4.081 4.170 0.014 0.000 0.245 365 I C 3.237 179.411 176.117 0.095 0.000 1.104 365 I CA 0.855 62.259 61.300 0.173 0.000 1.397 365 I CB -0.088 37.962 38.000 0.083 0.000 1.072 365 I HN 0.242 nan 8.210 nan 0.000 0.417 366 A N 0.042 122.911 122.820 0.081 0.000 1.930 366 A HA -0.274 4.055 4.320 0.014 0.000 0.217 366 A C 2.204 179.699 177.584 -0.148 0.000 1.175 366 A CA 1.778 53.787 52.037 -0.046 0.000 0.627 366 A CB -0.549 18.472 19.000 0.035 0.000 0.815 366 A HN 0.396 nan 8.150 nan 0.000 0.443 367 Q N 0.003 119.821 119.800 0.030 0.000 2.079 367 Q HA -0.014 4.334 4.340 0.014 0.000 0.200 367 Q C 2.044 177.990 176.000 -0.090 0.000 0.974 367 Q CA 2.192 58.013 55.803 0.030 0.000 0.840 367 Q CB -0.650 28.168 28.738 0.132 0.000 0.898 367 Q HN 0.534 nan 8.270 nan 0.000 0.430 368 A N 0.164 123.012 122.820 0.046 0.000 1.933 368 A HA -0.202 4.127 4.320 0.014 0.000 0.218 368 A C 1.945 179.528 177.584 -0.000 0.000 1.175 368 A CA 1.899 54.019 52.037 0.138 0.000 0.628 368 A CB -0.899 18.255 19.000 0.257 0.000 0.814 368 A HN 0.544 nan 8.150 nan 0.000 0.444 369 D N -0.396 119.964 120.400 -0.066 0.000 2.123 369 D HA 0.025 4.673 4.640 0.014 0.000 0.200 369 D C 2.114 178.197 176.300 -0.361 0.000 0.976 369 D CA 1.477 55.426 54.000 -0.085 0.000 0.831 369 D CB -0.245 40.537 40.800 -0.029 0.000 0.974 369 D HN 0.309 nan 8.370 nan 0.000 0.469 370 A N 0.304 122.797 122.820 -0.545 0.000 1.908 370 A HA -0.141 4.188 4.320 0.014 0.000 0.218 370 A C 2.450 179.207 177.584 -1.378 0.000 1.181 370 A CA 1.282 52.739 52.037 -0.967 0.000 0.627 370 A CB -0.910 17.538 19.000 -0.920 0.000 0.818 370 A HN 0.367 nan 8.150 nan 0.000 0.445 371 L N -0.794 119.841 121.223 -0.979 0.000 2.046 371 L HA -0.127 4.222 4.340 0.014 0.000 0.208 371 L C 2.862 179.148 176.870 -0.974 0.000 1.077 371 L CA 1.080 55.332 54.840 -0.979 0.000 0.747 371 L CB -0.915 40.501 42.059 -1.072 0.000 0.896 371 L HN 0.493 nan 8.230 nan 0.000 0.432 372 G N -0.209 108.031 108.800 -0.934 0.000 2.446 372 G HA2 -0.218 3.751 3.960 0.014 0.000 0.217 372 G HA3 -0.218 3.751 3.960 0.014 0.000 0.217 372 G C 1.603 175.821 174.900 -1.138 0.000 1.168 372 G CA 0.994 45.270 45.100 -1.374 0.000 0.771 372 G HN 0.173 nan 8.290 nan 0.000 0.551 373 V N 0.859 120.303 119.914 -0.784 0.000 2.252 373 V HA -0.195 3.933 4.120 0.014 0.000 0.249 373 V C 2.615 178.674 176.094 -0.058 0.000 1.056 373 V CA 1.901 64.045 62.300 -0.261 0.000 1.022 373 V CB -0.739 30.978 31.823 -0.177 0.000 0.641 373 V HN 0.290 nan 8.190 nan 0.000 0.445 374 F N 1.471 121.284 119.950 -0.229 0.000 2.120 374 F HA -0.123 4.412 4.527 0.014 0.000 0.300 374 F C 2.414 178.106 175.800 -0.181 0.000 1.095 374 F CA 1.388 59.281 58.000 -0.178 0.000 1.249 374 F CB -1.707 37.116 39.000 -0.296 0.000 0.995 374 F HN 0.219 nan 8.300 nan 0.000 0.480 375 G N -0.870 107.854 108.800 -0.127 0.000 2.403 375 G HA2 -0.226 3.742 3.960 0.014 0.000 0.216 375 G HA3 -0.226 3.742 3.960 0.014 0.000 0.216 375 G C 1.736 176.564 174.900 -0.120 0.000 1.154 375 G CA 0.680 45.698 45.100 -0.136 0.000 0.784 375 G HN 0.356 nan 8.290 nan 0.000 0.538 376 K N -0.624 119.641 120.400 -0.225 0.000 2.116 376 K HA 0.013 4.341 4.320 0.014 0.000 0.203 376 K C 0.874 177.168 176.600 -0.509 0.000 1.052 376 K CA 0.579 56.634 56.287 -0.387 0.000 0.952 376 K CB -0.122 32.051 32.500 -0.545 0.000 0.729 376 K HN 0.380 nan 8.250 nan 0.000 0.446 377 Y N 0.210 120.512 120.300 0.002 0.000 2.683 377 Y HA 0.289 4.847 4.550 0.014 0.000 0.297 377 Y C 0.773 176.721 175.900 0.080 0.000 1.147 377 Y CA -0.021 58.112 58.100 0.056 0.000 1.274 377 Y CB 0.770 39.286 38.460 0.094 0.000 1.143 377 Y HN 0.286 nan 8.280 nan 0.000 0.527 378 G N 0.299 109.177 108.800 0.130 0.000 2.221 378 G HA2 -0.266 3.702 3.960 0.014 0.000 0.265 378 G HA3 -0.266 3.702 3.960 0.014 0.000 0.265 378 G C -0.166 174.820 174.900 0.143 0.000 1.041 378 G CA 0.146 45.319 45.100 0.120 0.000 0.807 378 G HN 0.173 nan 8.290 nan 0.000 0.502 379 V N 0.140 120.151 119.914 0.163 0.000 2.555 379 V HA 0.247 4.375 4.120 0.014 0.000 0.286 379 V C 1.343 177.509 176.094 0.120 0.000 1.044 379 V CA 0.371 62.754 62.300 0.140 0.000 1.026 379 V CB 1.132 33.039 31.823 0.141 0.000 0.981 379 V HN 0.388 nan 8.190 nan 0.000 0.480 380 Y N 5.481 125.794 120.300 0.021 0.000 2.365 380 Y HA 0.254 4.813 4.550 0.014 0.000 0.293 380 Y C 0.384 176.392 175.900 0.181 0.000 1.119 380 Y CA 0.485 58.632 58.100 0.078 0.000 1.203 380 Y CB 0.427 38.918 38.460 0.052 0.000 1.026 380 Y HN 0.502 nan 8.280 nan 0.000 0.549 381 F N 0.137 120.102 119.950 0.026 0.000 2.615 381 F HA 0.662 5.198 4.527 0.014 0.000 0.312 381 F C -1.441 174.341 175.800 -0.031 0.000 1.119 381 F CA -0.761 57.237 58.000 -0.004 0.000 0.979 381 F CB 1.275 40.394 39.000 0.198 0.000 1.266 381 F HN -0.127 nan 8.300 nan 0.000 0.444 382 A N 2.561 125.129 122.820 -0.420 0.000 2.517 382 A HA 0.732 5.060 4.320 0.014 0.000 0.297 382 A C -1.339 176.216 177.584 -0.048 0.000 1.050 382 A CA -0.414 51.528 52.037 -0.159 0.000 0.694 382 A CB 1.490 20.140 19.000 -0.585 0.000 1.277 382 A HN 0.871 nan 8.150 nan 0.000 0.400 383 T N -0.309 114.431 114.554 0.310 0.000 2.890 383 T HA 0.519 4.878 4.350 0.014 0.000 0.295 383 T C -0.570 174.315 174.700 0.309 0.000 0.993 383 T CA -0.391 61.897 62.100 0.314 0.000 0.979 383 T CB 0.592 69.617 68.868 0.262 0.000 0.967 383 T HN 0.883 nan 8.240 nan 0.000 0.441 384 Y N 3.611 123.954 120.300 0.071 0.000 2.578 384 Y HA 0.360 4.918 4.550 0.013 0.000 0.339 384 Y C -0.277 175.591 175.900 -0.053 0.000 1.231 384 Y CA -0.477 57.407 58.100 -0.360 0.000 1.461 384 Y CB 0.586 39.145 38.460 0.164 0.000 1.323 384 Y HN 0.797 nan 8.280 nan 0.000 0.590 385 W N 7.980 128.767 121.300 -0.855 0.000 2.471 385 W HA 0.273 4.941 4.660 0.013 0.000 0.318 385 W C -1.105 174.945 176.519 -0.781 0.000 1.034 385 W CA -1.043 55.983 57.345 -0.532 0.000 1.224 385 W CB 1.353 30.722 29.460 -0.152 0.000 1.335 385 W HN 0.684 nan 8.180 nan 0.000 0.452 386 E N 3.312 123.046 120.200 -0.777 0.000 2.351 386 E HA 0.120 4.478 4.350 0.014 0.000 0.266 386 E C -0.167 176.402 176.600 -0.052 0.000 1.031 386 E CA 0.427 56.636 56.400 -0.318 0.000 0.911 386 E CB 0.377 29.949 29.700 -0.213 0.000 0.986 386 E HN 0.344 nan 8.360 nan 0.000 0.446 387 C N 4.401 123.766 119.300 0.109 0.000 3.243 387 C HA 0.367 4.836 4.460 0.014 0.000 0.286 387 C C 0.700 175.771 174.990 0.136 0.000 1.373 387 C CA -0.513 58.607 59.018 0.170 0.000 1.749 387 C CB -1.083 26.772 27.740 0.191 0.000 2.313 387 C HN 0.678 nan 8.230 nan 0.000 0.644 388 N N 0.762 119.542 118.700 0.134 0.000 2.588 388 N HA 0.086 4.834 4.740 0.014 0.000 0.298 388 N C 0.169 175.738 175.510 0.098 0.000 1.718 388 N CA 0.119 53.242 53.050 0.122 0.000 0.888 388 N CB 0.024 38.602 38.487 0.151 0.000 1.389 388 N HN 0.093 nan 8.380 nan 0.000 0.491 389 S N 1.117 116.859 115.700 0.071 0.000 3.549 389 S HA -0.190 4.289 4.470 0.014 0.000 0.366 389 S C -0.242 174.389 174.600 0.051 0.000 1.012 389 S CA 0.998 59.225 58.200 0.046 0.000 1.141 389 S CB -1.107 62.117 63.200 0.041 0.000 0.910 389 S HN 0.630 nan 8.310 nan 0.000 0.471 390 D N -1.402 119.040 120.400 0.071 0.000 3.076 390 D HA -0.158 4.490 4.640 0.014 0.000 0.218 390 D C 0.082 176.443 176.300 0.101 0.000 1.156 390 D CA 1.321 55.374 54.000 0.089 0.000 0.921 390 D CB -0.941 39.885 40.800 0.042 0.000 1.113 390 D HN 0.679 nan 8.370 nan 0.000 0.418 391 K N 1.086 121.552 120.400 0.110 0.000 2.278 391 K HA 0.107 4.435 4.320 0.014 0.000 0.237 391 K C 0.824 177.513 176.600 0.147 0.000 1.229 391 K CA -0.065 56.290 56.287 0.113 0.000 1.155 391 K CB -0.184 32.380 32.500 0.107 0.000 1.590 391 K HN 0.231 nan 8.250 nan 0.000 0.290 392 N N 0.308 119.089 118.700 0.136 0.000 2.377 392 N HA -0.082 4.667 4.740 0.014 0.000 0.259 392 N C 0.455 175.988 175.510 0.038 0.000 1.332 392 N CA -0.448 52.691 53.050 0.147 0.000 0.877 392 N CB -0.170 38.452 38.487 0.225 0.000 1.299 392 N HN 0.178 nan 8.380 nan 0.000 0.501 393 N N 0.610 119.324 118.700 0.022 0.000 2.149 393 N HA -0.236 4.513 4.740 0.014 0.000 0.188 393 N C 0.796 176.165 175.510 -0.236 0.000 1.019 393 N CA 1.216 54.197 53.050 -0.115 0.000 0.857 393 N CB -0.620 37.791 38.487 -0.127 0.000 0.997 393 N HN 0.358 nan 8.380 nan 0.000 0.426 394 Y N 0.814 121.041 120.300 -0.120 0.000 2.337 394 Y HA 0.080 4.638 4.550 0.013 0.000 0.293 394 Y C 2.625 178.388 175.900 -0.229 0.000 1.123 394 Y CA 0.417 58.391 58.100 -0.210 0.000 1.201 394 Y CB -0.067 38.351 38.460 -0.071 0.000 1.011 394 Y HN -0.137 nan 8.280 nan 0.000 0.545 395 V N 0.189 120.111 119.914 0.013 0.000 2.287 395 V HA -0.356 3.773 4.120 0.014 0.000 0.248 395 V C 2.073 178.025 176.094 -0.236 0.000 1.053 395 V CA 2.082 64.336 62.300 -0.077 0.000 1.027 395 V CB -0.591 31.158 31.823 -0.123 0.000 0.646 395 V HN 0.470 nan 8.190 nan 0.000 0.447 396 Q N -0.304 119.251 119.800 -0.409 0.000 2.124 396 Q HA -0.168 4.181 4.340 0.014 0.000 0.202 396 Q C 2.465 178.265 176.000 -0.333 0.000 0.977 396 Q CA 1.857 57.340 55.803 -0.533 0.000 0.850 396 Q CB -0.296 28.157 28.738 -0.474 0.000 0.901 396 Q HN 0.656 nan 8.270 nan 0.000 0.429 397 S N 1.270 116.710 115.700 -0.433 0.000 2.370 397 S HA -0.210 4.268 4.470 0.014 0.000 0.226 397 S C 2.128 176.488 174.600 -0.401 0.000 1.033 397 S CA 1.131 58.972 58.200 -0.599 0.000 1.011 397 S CB -0.353 62.047 63.200 -1.334 0.000 0.852 397 S HN 0.506 nan 8.310 nan 0.000 0.457 398 A N 1.140 123.794 122.820 -0.277 0.000 1.877 398 A HA -0.039 4.289 4.320 0.014 0.000 0.216 398 A C 1.894 179.548 177.584 0.117 0.000 1.186 398 A CA 1.386 53.461 52.037 0.063 0.000 0.620 398 A CB -0.989 18.046 19.000 0.058 0.000 0.822 398 A HN 0.440 nan 8.150 nan 0.000 0.443 399 F N 0.739 120.655 119.950 -0.057 0.000 2.095 399 F HA -0.199 4.337 4.527 0.014 0.000 0.298 399 F C 2.345 178.150 175.800 0.008 0.000 1.104 399 F CA 1.763 59.751 58.000 -0.019 0.000 1.232 399 F CB -0.350 38.538 39.000 -0.186 0.000 0.987 399 F HN 0.213 nan 8.300 nan 0.000 0.475 400 N N 0.216 118.990 118.700 0.124 0.000 2.309 400 N HA -0.142 4.607 4.740 0.014 0.000 0.182 400 N C 1.884 177.471 175.510 0.129 0.000 1.018 400 N CA 0.706 53.793 53.050 0.062 0.000 0.876 400 N CB -0.594 37.877 38.487 -0.026 0.000 0.972 400 N HN 0.214 nan 8.380 nan 0.000 0.434 401 L N 0.028 121.356 121.223 0.176 0.000 2.131 401 L HA -0.133 4.215 4.340 0.014 0.000 0.210 401 L C 1.652 178.579 176.870 0.094 0.000 1.092 401 L CA 1.507 56.460 54.840 0.189 0.000 0.759 401 L CB -0.483 41.717 42.059 0.235 0.000 0.903 401 L HN 0.106 nan 8.230 nan 0.000 0.435 402 Y N -0.662 119.658 120.300 0.034 0.000 2.176 402 Y HA -0.044 4.514 4.550 0.014 0.000 0.291 402 Y C 2.023 177.958 175.900 0.059 0.000 1.122 402 Y CA 1.587 59.641 58.100 -0.078 0.000 1.128 402 Y CB 0.015 38.271 38.460 -0.340 0.000 1.005 402 Y HN 0.240 nan 8.280 nan 0.000 0.509 403 N N -1.133 117.632 118.700 0.108 0.000 2.143 403 N HA 0.045 4.794 4.740 0.014 0.000 0.222 403 N C -0.468 175.002 175.510 -0.066 0.000 1.264 403 N CA 0.308 53.355 53.050 -0.004 0.000 0.897 403 N CB 0.626 39.026 38.487 -0.144 0.000 1.092 403 N HN 0.159 nan 8.380 nan 0.000 0.516 404 N N 0.315 118.974 118.700 -0.068 0.000 2.635 404 N HA 0.006 4.754 4.740 0.014 0.000 0.252 404 N C 0.271 175.627 175.510 -0.257 0.000 1.589 404 N CA -0.365 52.551 53.050 -0.224 0.000 0.828 404 N CB -0.378 38.022 38.487 -0.145 0.000 1.403 404 N HN 0.084 nan 8.380 nan 0.000 0.518 405 Y N -1.130 118.994 120.300 -0.293 0.000 2.373 405 Y HA 0.168 4.726 4.550 0.014 0.000 0.293 405 Y C 1.251 176.837 175.900 -0.524 0.000 1.129 405 Y CA 1.051 58.939 58.100 -0.354 0.000 1.226 405 Y CB -0.151 38.038 38.460 -0.451 0.000 1.000 405 Y HN 0.074 nan 8.280 nan 0.000 0.549 406 D N -0.764 119.004 120.400 -1.054 0.000 2.363 406 D HA 0.183 4.831 4.640 0.014 0.000 0.214 406 D C 1.778 177.869 176.300 -0.349 0.000 1.093 406 D CA 0.244 53.798 54.000 -0.743 0.000 0.837 406 D CB 0.011 40.224 40.800 -0.978 0.000 0.948 406 D HN 0.491 nan 8.370 nan 0.000 0.507 407 G N 0.749 109.359 108.800 -0.317 0.000 2.168 407 G HA2 -0.368 3.601 3.960 0.014 0.000 0.263 407 G HA3 -0.368 3.601 3.960 0.014 0.000 0.263 407 G C 0.534 175.316 174.900 -0.197 0.000 0.977 407 G CA 0.393 45.377 45.100 -0.192 0.000 0.659 407 G HN 0.508 nan 8.290 nan 0.000 0.533 408 N N 0.158 118.689 118.700 -0.283 0.000 2.282 408 N HA 0.271 5.020 4.740 0.014 0.000 0.240 408 N C 0.687 176.044 175.510 -0.255 0.000 1.182 408 N CA 0.027 52.937 53.050 -0.233 0.000 0.874 408 N CB 0.130 38.484 38.487 -0.221 0.000 1.126 408 N HN 0.438 nan 8.380 nan 0.000 0.516 409 N N -0.037 118.494 118.700 -0.281 0.000 2.708 409 N HA -0.186 4.563 4.740 0.014 0.000 0.249 409 N C -1.062 174.284 175.510 -0.272 0.000 1.097 409 N CA 0.361 53.266 53.050 -0.242 0.000 0.710 409 N CB -0.838 37.562 38.487 -0.146 0.000 1.032 409 N HN 0.153 nan 8.380 nan 0.000 0.551 410 S N 0.622 116.053 115.700 -0.449 0.000 2.562 410 S HA 0.199 4.677 4.470 0.014 0.000 0.281 410 S C 0.601 175.031 174.600 -0.283 0.000 1.333 410 S CA -0.125 57.815 58.200 -0.434 0.000 1.052 410 S CB 0.926 63.691 63.200 -0.724 0.000 0.884 410 S HN 0.299 nan 8.310 nan 0.000 0.506 411 K N 1.158 121.554 120.400 -0.008 0.000 2.400 411 K HA 0.439 4.767 4.320 0.014 0.000 0.246 411 K C -0.937 175.833 176.600 0.283 0.000 0.995 411 K CA -0.973 55.399 56.287 0.141 0.000 0.840 411 K CB 0.819 33.334 32.500 0.024 0.000 1.293 411 K HN 0.410 nan 8.250 nan 0.000 0.445 412 Y N 1.025 121.428 120.300 0.173 0.000 2.546 412 Y HA 0.136 4.695 4.550 0.014 0.000 0.351 412 Y C 0.932 176.874 175.900 0.070 0.000 1.266 412 Y CA 1.249 59.422 58.100 0.122 0.000 1.487 412 Y CB 0.460 38.990 38.460 0.116 0.000 1.365 412 Y HN 0.843 nan 8.280 nan 0.000 0.642 413 G N 1.591 110.050 108.800 -0.569 0.000 2.634 413 G HA2 0.141 4.109 3.960 0.014 0.000 0.255 413 G HA3 0.141 4.109 3.960 0.014 0.000 0.255 413 G C -0.158 174.653 174.900 -0.149 0.000 1.205 413 G CA -0.044 44.856 45.100 -0.333 0.000 0.884 413 G HN 0.779 nan 8.290 nan 0.000 0.549 414 D N -2.101 118.255 120.400 -0.073 0.000 2.369 414 D HA 0.084 4.733 4.640 0.014 0.000 0.211 414 D C 0.516 176.806 176.300 -0.017 0.000 1.077 414 D CA 0.086 54.080 54.000 -0.010 0.000 0.842 414 D CB 0.307 41.102 40.800 -0.009 0.000 0.947 414 D HN 0.164 nan 8.370 nan 0.000 0.509 415 T N 0.583 115.107 114.554 -0.051 0.000 2.906 415 T HA 0.261 4.619 4.350 0.014 0.000 0.302 415 T C -1.116 173.556 174.700 -0.047 0.000 1.002 415 T CA -0.839 61.239 62.100 -0.035 0.000 0.988 415 T CB 1.781 70.631 68.868 -0.030 0.000 0.972 415 T HN -0.010 nan 8.240 nan 0.000 0.447 416 D N 2.620 123.008 120.400 -0.019 0.000 2.382 416 D HA 0.391 5.039 4.640 0.014 0.000 0.245 416 D C 0.195 176.479 176.300 -0.028 0.000 1.120 416 D CA -0.221 53.773 54.000 -0.010 0.000 0.890 416 D CB 0.768 41.560 40.800 -0.015 0.000 1.201 416 D HN 0.404 nan 8.370 nan 0.000 0.433 417 V N 0.698 120.597 119.914 -0.025 0.000 3.102 417 V HA 0.509 4.637 4.120 0.014 0.000 0.312 417 V C -0.219 175.858 176.094 -0.029 0.000 1.135 417 V CA -1.396 60.889 62.300 -0.025 0.000 1.022 417 V CB 1.515 33.328 31.823 -0.017 0.000 1.056 417 V HN 0.651 nan 8.190 nan 0.000 0.436 418 K N 0.988 121.373 120.400 -0.026 0.000 2.473 418 K HA 0.116 4.445 4.320 0.014 0.000 0.277 418 K C -0.709 175.873 176.600 -0.030 0.000 1.052 418 K CA 0.589 56.858 56.287 -0.030 0.000 1.114 418 K CB -0.241 32.251 32.500 -0.013 0.000 0.869 418 K HN 0.978 nan 8.250 nan 0.000 0.481 419 C N 6.307 125.574 119.300 -0.056 0.000 3.296 419 C HA 0.280 4.748 4.460 0.014 0.000 0.317 419 C C -1.732 173.196 174.990 -0.104 0.000 1.040 419 C CA -0.877 58.102 59.018 -0.064 0.000 1.352 419 C CB -0.246 27.453 27.740 -0.069 0.000 1.797 419 C HN 0.827 nan 8.230 nan 0.000 0.552 420 D N 3.122 123.480 120.400 -0.069 0.000 2.280 420 D HA 0.299 4.948 4.640 0.014 0.000 0.236 420 D C 0.199 176.462 176.300 -0.063 0.000 1.082 420 D CA 0.425 54.387 54.000 -0.063 0.000 0.834 420 D CB 2.116 42.900 40.800 -0.027 0.000 1.100 420 D HN 0.510 nan 8.370 nan 0.000 0.486 421 T N -0.202 114.313 114.554 -0.065 0.000 2.909 421 T HA 0.181 4.540 4.350 0.014 0.000 0.286 421 T C 1.379 176.069 174.700 -0.017 0.000 1.002 421 T CA -0.517 61.558 62.100 -0.041 0.000 1.074 421 T CB 0.736 69.591 68.868 -0.021 0.000 0.984 421 T HN 0.275 nan 8.240 nan 0.000 0.495 422 S N 2.264 117.946 115.700 -0.031 0.000 2.562 422 S HA 0.102 4.580 4.470 0.014 0.000 0.221 422 S C 0.313 174.902 174.600 -0.017 0.000 0.975 422 S CA -0.040 58.143 58.200 -0.027 0.000 0.918 422 S CB 0.106 63.275 63.200 -0.052 0.000 0.772 422 S HN 0.692 nan 8.310 nan 0.000 0.531 423 D N 1.227 121.622 120.400 -0.010 0.000 2.346 423 D HA 0.259 4.908 4.640 0.014 0.000 0.255 423 D C 0.884 177.206 176.300 0.038 0.000 1.276 423 D CA -0.555 53.446 54.000 0.001 0.000 0.941 423 D CB 0.846 41.623 40.800 -0.039 0.000 1.199 423 D HN 0.358 nan 8.370 nan 0.000 0.537 424 I N 0.396 121.006 120.570 0.068 0.000 2.928 424 I HA 0.013 4.191 4.170 0.014 0.000 0.266 424 I C 1.463 177.624 176.117 0.075 0.000 1.234 424 I CA 0.363 61.731 61.300 0.113 0.000 1.483 424 I CB 0.015 38.148 38.000 0.221 0.000 1.097 424 I HN 0.172 nan 8.210 nan 0.000 0.455 425 N N 1.796 120.524 118.700 0.046 0.000 2.207 425 N HA -0.136 4.613 4.740 0.014 0.000 0.182 425 N C 1.393 176.924 175.510 0.035 0.000 1.020 425 N CA 1.094 54.164 53.050 0.034 0.000 0.858 425 N CB 0.101 38.611 38.487 0.038 0.000 0.991 425 N HN 0.436 nan 8.380 nan 0.000 0.427 426 N N -0.083 118.635 118.700 0.030 0.000 2.356 426 N HA -0.004 4.744 4.740 0.014 0.000 0.178 426 N C -0.131 175.415 175.510 0.060 0.000 1.075 426 N CA 0.204 53.271 53.050 0.030 0.000 0.889 426 N CB 0.755 39.238 38.487 -0.007 0.000 0.999 426 N HN 0.223 nan 8.380 nan 0.000 0.464 427 S N -0.967 114.780 115.700 0.079 0.000 2.599 427 S HA 0.663 5.141 4.470 0.014 0.000 0.287 427 S C -0.750 173.885 174.600 0.057 0.000 1.105 427 S CA -0.574 57.707 58.200 0.134 0.000 0.899 427 S CB 2.673 66.053 63.200 0.301 0.000 1.100 427 S HN -0.130 nan 8.310 nan 0.000 0.482 428 S N 1.174 116.873 115.700 -0.002 0.000 2.521 428 S HA 0.853 5.331 4.470 0.014 0.000 0.295 428 S C -0.907 173.509 174.600 -0.306 0.000 1.098 428 S CA -0.685 57.423 58.200 -0.154 0.000 0.999 428 S CB 1.704 64.870 63.200 -0.058 0.000 1.034 428 S HN 1.076 nan 8.310 nan 0.000 0.483 429 T N 0.782 114.997 114.554 -0.565 0.000 2.928 429 T HA 0.724 5.082 4.350 0.014 0.000 0.296 429 T C -1.573 172.671 174.700 -0.760 0.000 1.000 429 T CA -0.563 61.246 62.100 -0.485 0.000 0.989 429 T CB 0.569 69.280 68.868 -0.262 0.000 1.005 429 T HN 0.402 nan 8.240 nan 0.000 0.442 430 Y N 1.006 121.251 120.300 -0.091 0.000 2.425 430 Y HA 0.755 5.314 4.550 0.014 0.000 0.344 430 Y C 0.125 176.036 175.900 0.019 0.000 0.969 430 Y CA -1.093 56.978 58.100 -0.048 0.000 1.052 430 Y CB 2.322 40.761 38.460 -0.035 0.000 1.215 430 Y HN 1.131 nan 8.280 nan 0.000 0.451 431 A N 1.822 124.726 122.820 0.140 0.000 2.365 431 A HA 0.891 5.220 4.320 0.014 0.000 0.318 431 A C -0.730 176.853 177.584 -0.002 0.000 1.091 431 A CA -0.560 51.505 52.037 0.047 0.000 0.763 431 A CB 1.180 20.172 19.000 -0.015 0.000 1.248 431 A HN 0.786 nan 8.150 nan 0.000 0.442 432 S N 0.370 115.957 115.700 -0.189 0.000 2.569 432 S HA 0.811 5.290 4.470 0.014 0.000 0.280 432 S C -0.920 173.528 174.600 -0.253 0.000 1.111 432 S CA -0.628 57.399 58.200 -0.289 0.000 0.887 432 S CB 1.393 64.199 63.200 -0.657 0.000 1.095 432 S HN 0.958 nan 8.310 nan 0.000 0.476 433 V N 0.979 120.795 119.914 -0.162 0.000 3.019 433 V HA 0.698 4.827 4.120 0.014 0.000 0.317 433 V C -0.250 175.783 176.094 -0.101 0.000 1.094 433 V CA -0.584 61.655 62.300 -0.102 0.000 1.000 433 V CB 2.391 34.197 31.823 -0.029 0.000 1.060 433 V HN 1.084 nan 8.190 nan 0.000 0.443 434 T N 1.149 115.666 114.554 -0.061 0.000 2.772 434 T HA 0.190 4.548 4.350 0.014 0.000 0.288 434 T C 1.057 175.745 174.700 -0.019 0.000 0.994 434 T CA 0.204 62.276 62.100 -0.046 0.000 0.951 434 T CB 1.373 70.217 68.868 -0.040 0.000 0.933 434 T HN 0.914 nan 8.240 nan 0.000 0.447 435 S N 3.070 118.760 115.700 -0.015 0.000 2.419 435 S HA -0.180 4.299 4.470 0.014 0.000 0.235 435 S C 1.427 176.028 174.600 0.001 0.000 1.019 435 S CA 1.364 59.561 58.200 -0.005 0.000 0.982 435 S CB -0.388 62.812 63.200 -0.001 0.000 0.789 435 S HN 0.772 nan 8.310 nan 0.000 0.490 436 N N 0.268 118.968 118.700 0.000 0.000 2.204 436 N HA 0.248 4.996 4.740 0.014 0.000 0.219 436 N C -0.884 174.629 175.510 0.005 0.000 1.151 436 N CA -0.193 52.859 53.050 0.004 0.000 0.867 436 N CB 0.188 38.678 38.487 0.004 0.000 1.043 436 N HN 0.335 nan 8.380 nan 0.000 0.516 437 D N -0.624 119.779 120.400 0.005 0.000 2.363 437 D HA 0.351 5.000 4.640 0.014 0.000 0.258 437 D C 0.940 177.253 176.300 0.023 0.000 1.259 437 D CA -0.613 53.394 54.000 0.012 0.000 0.921 437 D CB 0.600 41.406 40.800 0.010 0.000 1.201 437 D HN 0.154 nan 8.370 nan 0.000 0.524 438 G N 2.609 111.424 108.800 0.025 0.000 2.509 438 G HA2 -0.273 3.695 3.960 0.014 0.000 0.218 438 G HA3 -0.273 3.695 3.960 0.014 0.000 0.218 438 G C 1.440 176.371 174.900 0.052 0.000 1.124 438 G CA 0.269 45.389 45.100 0.033 0.000 0.776 438 G HN 0.482 nan 8.290 nan 0.000 0.547 439 N N 0.439 119.171 118.700 0.053 0.000 2.348 439 N HA -0.082 4.666 4.740 0.014 0.000 0.185 439 N C 0.950 176.546 175.510 0.144 0.000 1.019 439 N CA 1.121 54.212 53.050 0.069 0.000 0.880 439 N CB -0.062 38.467 38.487 0.070 0.000 0.965 439 N HN 0.591 nan 8.380 nan 0.000 0.437 440 K N -0.829 119.656 120.400 0.142 0.000 2.426 440 K HA 0.372 4.700 4.320 0.014 0.000 0.251 440 K C -1.285 175.329 176.600 0.023 0.000 0.941 440 K CA -0.922 55.430 56.287 0.109 0.000 0.808 440 K CB 1.863 34.381 32.500 0.031 0.000 1.265 440 K HN -0.026 nan 8.250 nan 0.000 0.432 441 M N 2.639 122.133 119.600 -0.176 0.000 2.393 441 M HA 0.376 4.865 4.480 0.014 0.000 0.316 441 M C -1.739 174.409 176.300 -0.254 0.000 1.087 441 M CA -0.394 54.732 55.300 -0.290 0.000 0.937 441 M CB 2.074 34.329 32.600 -0.575 0.000 1.668 441 M HN 0.741 nan 8.290 nan 0.000 0.438 442 D N 5.703 125.961 120.400 -0.237 0.000 2.375 442 D HA 0.564 5.212 4.640 0.014 0.000 0.247 442 D C -1.119 175.080 176.300 -0.168 0.000 1.061 442 D CA -0.112 53.785 54.000 -0.171 0.000 0.834 442 D CB 2.203 42.864 40.800 -0.233 0.000 1.247 442 D HN 0.584 nan 8.370 nan 0.000 0.489 443 I N 2.700 123.194 120.570 -0.126 0.000 2.533 443 I HA 0.297 4.475 4.170 0.014 0.000 0.290 443 I C -0.392 175.611 176.117 -0.190 0.000 1.056 443 I CA -0.832 60.407 61.300 -0.102 0.000 1.057 443 I CB 2.315 40.225 38.000 -0.151 0.000 1.240 443 I HN 0.096 nan 8.210 nan 0.000 0.423 444 I N 6.664 127.142 120.570 -0.154 0.000 2.336 444 I HA 0.455 4.633 4.170 0.014 0.000 0.292 444 I C -0.223 175.789 176.117 -0.175 0.000 0.991 444 I CA -0.651 60.487 61.300 -0.269 0.000 1.227 444 I CB 1.532 39.314 38.000 -0.362 0.000 1.366 444 I HN 0.182 nan 8.210 nan 0.000 0.466 445 V N 7.577 127.358 119.914 -0.223 0.000 2.577 445 V HA 0.513 4.641 4.120 0.014 0.000 0.303 445 V C -0.171 175.785 176.094 -0.230 0.000 1.042 445 V CA -0.537 61.592 62.300 -0.286 0.000 0.872 445 V CB 2.175 33.749 31.823 -0.414 0.000 0.998 445 V HN 0.659 nan 8.190 nan 0.000 0.423 446 M N 3.947 123.454 119.600 -0.156 0.000 2.464 446 M HA 0.518 5.006 4.480 0.014 0.000 0.308 446 M C -0.584 175.757 176.300 0.068 0.000 1.127 446 M CA -0.498 54.761 55.300 -0.068 0.000 0.913 446 M CB 2.190 34.761 32.600 -0.049 0.000 1.689 446 M HN 0.556 nan 8.290 nan 0.000 0.445 447 N N 2.044 120.799 118.700 0.091 0.000 2.527 447 N HA 0.257 5.005 4.740 0.014 0.000 0.236 447 N C -0.267 175.271 175.510 0.047 0.000 0.999 447 N CA -0.171 52.960 53.050 0.134 0.000 0.935 447 N CB 0.809 39.386 38.487 0.150 0.000 1.132 447 N HN 0.590 nan 8.380 nan 0.000 0.511 448 K N 1.286 121.718 120.400 0.054 0.000 2.486 448 K HA 0.029 4.357 4.320 0.014 0.000 0.194 448 K C 0.509 177.145 176.600 0.060 0.000 1.033 448 K CA -0.027 56.288 56.287 0.046 0.000 1.004 448 K CB 0.073 32.607 32.500 0.057 0.000 0.798 448 K HN 0.473 nan 8.250 nan 0.000 0.495 449 N N 0.492 119.221 118.700 0.050 0.000 2.492 449 N HA -0.085 4.664 4.740 0.014 0.000 0.262 449 N C 0.163 175.714 175.510 0.068 0.000 1.202 449 N CA 0.340 53.431 53.050 0.069 0.000 0.926 449 N CB 0.449 38.957 38.487 0.035 0.000 1.078 449 N HN 0.071 nan 8.380 nan 0.000 0.454 450 Y N 1.608 121.921 120.300 0.021 0.000 2.457 450 Y HA -0.100 4.457 4.550 0.013 0.000 0.292 450 Y C 2.125 178.036 175.900 0.019 0.000 1.125 450 Y CA 1.670 59.787 58.100 0.027 0.000 1.254 450 Y CB 0.515 38.995 38.460 0.034 0.000 1.012 450 Y HN 0.744 nan 8.280 nan 0.000 0.555 451 T N -5.572 109.060 114.554 0.129 0.000 3.051 451 T HA 0.193 4.551 4.350 0.014 0.000 0.254 451 T C -0.085 174.634 174.700 0.032 0.000 0.916 451 T CA -0.254 61.896 62.100 0.084 0.000 0.894 451 T CB 0.161 69.089 68.868 0.101 0.000 1.251 451 T HN -0.200 nan 8.240 nan 0.000 0.517 452 D N 2.975 123.387 120.400 0.020 0.000 2.181 452 D HA 0.569 5.218 4.640 0.014 0.000 0.248 452 D C 0.016 176.301 176.300 -0.025 0.000 1.020 452 D CA -0.218 53.778 54.000 -0.008 0.000 0.891 452 D CB 1.947 42.737 40.800 -0.018 0.000 1.187 452 D HN 0.491 nan 8.370 nan 0.000 0.443 453 S N 0.403 116.080 115.700 -0.038 0.000 2.632 453 S HA 0.655 5.134 4.470 0.014 0.000 0.271 453 S C 0.083 174.623 174.600 -0.100 0.000 1.260 453 S CA -0.772 57.400 58.200 -0.046 0.000 1.010 453 S CB 0.821 63.997 63.200 -0.039 0.000 0.965 453 S HN 0.371 nan 8.310 nan 0.000 0.534 454 I N 1.906 122.396 120.570 -0.133 0.000 2.436 454 I HA 0.299 4.478 4.170 0.014 0.000 0.289 454 I C -0.590 175.336 176.117 -0.319 0.000 1.010 454 I CA -0.844 60.251 61.300 -0.343 0.000 1.098 454 I CB 1.617 39.183 38.000 -0.725 0.000 1.266 454 I HN 0.601 nan 8.210 nan 0.000 0.434 455 N N 6.477 124.993 118.700 -0.307 0.000 2.402 455 N HA 0.273 5.021 4.740 0.014 0.000 0.252 455 N C -1.036 174.288 175.510 -0.310 0.000 1.118 455 N CA 0.038 52.969 53.050 -0.197 0.000 0.945 455 N CB 0.642 39.049 38.487 -0.133 0.000 1.147 455 N HN 0.309 nan 8.380 nan 0.000 0.495 456 F N 1.473 121.358 119.950 -0.108 0.000 2.405 456 F HA 0.256 4.792 4.527 0.014 0.000 0.355 456 F C 0.735 176.307 175.800 -0.380 0.000 1.121 456 F CA -0.735 57.061 58.000 -0.341 0.000 1.112 456 F CB 0.796 39.516 39.000 -0.466 0.000 1.126 456 F HN 0.168 nan 8.300 nan 0.000 0.481 457 N N 5.048 123.576 118.700 -0.287 0.000 2.457 457 N HA 0.255 5.004 4.740 0.014 0.000 0.250 457 N C -1.170 174.101 175.510 -0.398 0.000 0.982 457 N CA -0.282 52.627 53.050 -0.235 0.000 0.941 457 N CB 0.870 39.270 38.487 -0.147 0.000 1.120 457 N HN 0.317 nan 8.380 nan 0.000 0.505 458 F N 1.075 120.796 119.950 -0.381 0.000 2.408 458 F HA 0.350 4.885 4.527 0.014 0.000 0.344 458 F C 0.754 176.343 175.800 -0.351 0.000 1.112 458 F CA -0.702 56.994 58.000 -0.507 0.000 1.096 458 F CB 1.155 39.432 39.000 -1.204 0.000 1.129 458 F HN 0.159 nan 8.300 nan 0.000 0.486 459 N N 3.213 121.898 118.700 -0.025 0.000 2.569 459 N HA 0.266 5.014 4.740 0.014 0.000 0.254 459 N C -1.415 174.130 175.510 0.059 0.000 1.004 459 N CA -0.303 52.756 53.050 0.014 0.000 0.904 459 N CB 2.256 40.740 38.487 -0.005 0.000 1.165 459 N HN 0.204 nan 8.380 nan 0.000 0.513 460 V N 1.385 121.363 119.914 0.107 0.000 2.348 460 V HA 0.141 4.269 4.120 0.014 0.000 0.270 460 V C 0.727 176.893 176.094 0.119 0.000 1.037 460 V CA -0.447 61.933 62.300 0.133 0.000 0.872 460 V CB 1.053 32.999 31.823 0.206 0.000 1.002 460 V HN 0.565 nan 8.190 nan 0.000 0.464 461 S N 4.475 120.226 115.700 0.086 0.000 2.416 461 S HA 0.593 5.072 4.470 0.014 0.000 0.287 461 S C -0.173 174.474 174.600 0.078 0.000 1.139 461 S CA -0.062 58.179 58.200 0.068 0.000 1.058 461 S CB 0.427 63.653 63.200 0.043 0.000 0.967 461 S HN 0.895 nan 8.310 nan 0.000 0.495 462 S N 3.708 119.454 115.700 0.075 0.000 2.552 462 S HA 0.399 4.878 4.470 0.014 0.000 0.272 462 S C 0.072 174.677 174.600 0.008 0.000 1.150 462 S CA -0.743 57.497 58.200 0.067 0.000 0.849 462 S CB 0.946 64.239 63.200 0.156 0.000 1.113 462 S HN 0.689 nan 8.310 nan 0.000 0.458 463 N N 1.472 120.162 118.700 -0.016 0.000 2.446 463 N HA 0.100 4.848 4.740 0.014 0.000 0.179 463 N C -0.041 175.403 175.510 -0.109 0.000 1.054 463 N CA 0.579 53.602 53.050 -0.046 0.000 0.905 463 N CB 0.031 38.500 38.487 -0.031 0.000 0.973 463 N HN 0.460 nan 8.380 nan 0.000 0.448 464 K N 1.262 121.551 120.400 -0.184 0.000 2.276 464 K HA 0.034 4.362 4.320 0.014 0.000 0.259 464 K C 0.205 176.529 176.600 -0.460 0.000 1.001 464 K CA -0.044 55.996 56.287 -0.411 0.000 0.927 464 K CB 0.626 32.671 32.500 -0.758 0.000 0.969 464 K HN 0.074 nan 8.250 nan 0.000 0.490 465 N N 2.365 120.770 118.700 -0.491 0.000 2.626 465 N HA 0.104 4.853 4.740 0.014 0.000 0.242 465 N C -1.351 173.934 175.510 -0.374 0.000 1.005 465 N CA -0.292 52.556 53.050 -0.336 0.000 0.905 465 N CB 0.352 38.724 38.487 -0.193 0.000 1.128 465 N HN 0.275 nan 8.380 nan 0.000 0.512 466 Y N 1.222 121.474 120.300 -0.079 0.000 2.335 466 Y HA 0.124 4.682 4.550 0.014 0.000 0.331 466 Y C 1.933 177.765 175.900 -0.113 0.000 1.094 466 Y CA -0.121 57.912 58.100 -0.112 0.000 1.253 466 Y CB 1.524 39.925 38.460 -0.099 0.000 1.203 466 Y HN 0.457 nan 8.280 nan 0.000 0.508 467 T N -3.037 111.513 114.554 -0.006 0.000 2.959 467 T HA 0.230 4.589 4.350 0.014 0.000 0.254 467 T C 0.175 174.840 174.700 -0.058 0.000 1.003 467 T CA 0.267 62.343 62.100 -0.040 0.000 0.950 467 T CB -0.018 68.814 68.868 -0.060 0.000 1.090 467 T HN 0.473 nan 8.240 nan 0.000 0.503 468 S N -0.310 115.344 115.700 -0.077 0.000 2.546 468 S HA 0.795 5.274 4.470 0.014 0.000 0.274 468 S C -0.490 173.990 174.600 -0.201 0.000 1.121 468 S CA -0.679 57.448 58.200 -0.121 0.000 0.887 468 S CB 1.882 65.038 63.200 -0.074 0.000 1.094 468 S HN 0.659 nan 8.310 nan 0.000 0.474 469 G N 0.892 109.526 108.800 -0.277 0.000 2.643 469 G HA2 0.589 4.557 3.960 0.014 0.000 0.305 469 G HA3 0.589 4.557 3.960 0.014 0.000 0.305 469 G C -1.388 173.324 174.900 -0.313 0.000 1.387 469 G CA -0.682 44.195 45.100 -0.371 0.000 0.982 469 G HN 0.685 nan 8.290 nan 0.000 0.501 470 Q N 0.034 119.670 119.800 -0.272 0.000 2.257 470 Q HA 0.706 5.055 4.340 0.014 0.000 0.262 470 Q C -0.938 174.769 176.000 -0.488 0.000 0.997 470 Q CA -0.931 54.633 55.803 -0.399 0.000 0.873 470 Q CB 3.185 31.716 28.738 -0.344 0.000 1.312 470 Q HN 0.349 nan 8.270 nan 0.000 0.450 471 V N 1.215 120.671 119.914 -0.763 0.000 2.686 471 V HA 0.478 4.607 4.120 0.014 0.000 0.306 471 V C -1.148 174.609 176.094 -0.562 0.000 1.065 471 V CA -0.895 61.091 62.300 -0.523 0.000 0.894 471 V CB 1.695 33.177 31.823 -0.569 0.000 1.004 471 V HN 0.687 nan 8.190 nan 0.000 0.424 472 W N 2.207 123.420 121.300 -0.145 0.000 2.844 472 W HA 0.809 5.477 4.660 0.013 0.000 0.340 472 W C 0.246 176.745 176.519 -0.033 0.000 1.093 472 W CA -0.683 56.637 57.345 -0.041 0.000 1.212 472 W CB 2.828 32.313 29.460 0.042 0.000 1.422 472 W HN 0.859 nan 8.180 nan 0.000 0.515 473 G N 1.357 110.293 108.800 0.226 0.000 2.559 473 G HA2 0.706 4.674 3.960 0.014 0.000 0.291 473 G HA3 0.706 4.674 3.960 0.014 0.000 0.291 473 G C -2.177 172.833 174.900 0.184 0.000 1.424 473 G CA -0.824 44.341 45.100 0.108 0.000 0.786 473 G HN 0.433 nan 8.290 nan 0.000 0.485 474 F N -0.400 119.596 119.950 0.076 0.000 2.629 474 F HA 0.926 5.461 4.527 0.014 0.000 0.316 474 F C -0.713 175.152 175.800 0.109 0.000 1.081 474 F CA -1.027 57.018 58.000 0.076 0.000 0.954 474 F CB 2.382 41.409 39.000 0.045 0.000 1.337 474 F HN 0.737 nan 8.300 nan 0.000 0.474 475 D N -1.337 119.258 120.400 0.325 0.000 2.838 475 D HA 0.212 4.861 4.640 0.014 0.000 0.334 475 D C 0.097 176.551 176.300 0.257 0.000 1.315 475 D CA -0.092 54.009 54.000 0.168 0.000 0.917 475 D CB 0.586 41.421 40.800 0.058 0.000 1.435 475 D HN 0.524 nan 8.370 nan 0.000 0.517 476 S N -1.095 114.645 115.700 0.066 0.000 2.515 476 S HA -0.066 4.412 4.470 0.014 0.000 0.231 476 S C 0.744 175.396 174.600 0.086 0.000 0.987 476 S CA 0.990 59.182 58.200 -0.013 0.000 0.936 476 S CB -0.911 62.204 63.200 -0.141 0.000 0.766 476 S HN 0.481 nan 8.310 nan 0.000 0.528 477 N N 0.576 119.345 118.700 0.115 0.000 2.368 477 N HA 0.173 4.921 4.740 0.014 0.000 0.176 477 N C 0.149 175.735 175.510 0.128 0.000 1.021 477 N CA 0.600 53.711 53.050 0.102 0.000 0.888 477 N CB 0.356 38.883 38.487 0.066 0.000 0.995 477 N HN 0.318 nan 8.380 nan 0.000 0.437 478 S N -1.278 114.520 115.700 0.162 0.000 2.543 478 S HA 0.191 4.669 4.470 0.014 0.000 0.273 478 S C 0.430 175.017 174.600 -0.022 0.000 1.152 478 S CA -0.764 57.483 58.200 0.078 0.000 0.910 478 S CB 1.028 64.248 63.200 0.034 0.000 1.105 478 S HN 0.185 nan 8.310 nan 0.000 0.465 479 S N 3.179 118.615 115.700 -0.439 0.000 2.447 479 S HA 0.004 4.482 4.470 0.014 0.000 0.233 479 S C 0.455 174.828 174.600 -0.378 0.000 1.006 479 S CA 0.395 58.080 58.200 -0.858 0.000 0.957 479 S CB -0.882 61.593 63.200 -1.208 0.000 0.773 479 S HN 0.757 nan 8.310 nan 0.000 0.507 480 N N 1.444 120.037 118.700 -0.179 0.000 2.468 480 N HA 0.261 5.009 4.740 0.014 0.000 0.265 480 N C -0.823 174.706 175.510 0.033 0.000 1.199 480 N CA -0.143 52.862 53.050 -0.075 0.000 0.928 480 N CB 0.406 38.870 38.487 -0.038 0.000 1.059 480 N HN 0.318 nan 8.380 nan 0.000 0.467 481 I N 2.245 122.854 120.570 0.065 0.000 2.436 481 I HA 0.018 4.197 4.170 0.014 0.000 0.289 481 I C 0.734 176.967 176.117 0.193 0.000 1.083 481 I CA -0.081 61.332 61.300 0.189 0.000 1.372 481 I CB 0.170 38.297 38.000 0.212 0.000 1.408 481 I HN 0.529 nan 8.210 nan 0.000 0.516 482 T N 2.975 117.645 114.554 0.193 0.000 2.855 482 T HA 0.336 4.695 4.350 0.014 0.000 0.281 482 T C -0.302 174.475 174.700 0.129 0.000 1.007 482 T CA -1.096 61.092 62.100 0.146 0.000 1.009 482 T CB 1.688 70.603 68.868 0.078 0.000 0.983 482 T HN 0.474 nan 8.240 nan 0.000 0.455 483 K N 2.613 123.035 120.400 0.037 0.000 2.412 483 K HA 0.149 4.477 4.320 0.014 0.000 0.284 483 K C 0.359 176.806 176.600 -0.255 0.000 1.046 483 K CA -0.404 55.668 56.287 -0.357 0.000 0.999 483 K CB 0.404 32.678 32.500 -0.375 0.000 0.941 483 K HN 0.596 nan 8.250 nan 0.000 0.474 484 R N 2.592 122.908 120.500 -0.307 0.000 2.606 484 R HA 0.152 4.500 4.340 0.014 0.000 0.249 484 R C -0.423 175.786 176.300 -0.151 0.000 1.127 484 R CA -1.021 54.997 56.100 -0.137 0.000 1.133 484 R CB 0.171 30.461 30.300 -0.018 0.000 1.243 484 R HN 0.618 nan 8.270 nan 0.000 0.558 485 D N 1.093 121.484 120.400 -0.015 0.000 2.488 485 D HA -0.013 4.635 4.640 0.014 0.000 0.238 485 D C -0.613 175.692 176.300 0.007 0.000 1.138 485 D CA 0.460 54.459 54.000 -0.001 0.000 0.873 485 D CB 0.460 41.284 40.800 0.041 0.000 1.183 485 D HN 0.156 nan 8.370 nan 0.000 0.458 486 D N 1.003 121.361 120.400 -0.071 0.000 2.400 486 D HA 0.011 4.659 4.640 0.014 0.000 0.238 486 D C -0.008 176.300 176.300 0.013 0.000 1.157 486 D CA -0.197 53.735 54.000 -0.113 0.000 0.889 486 D CB 0.561 41.290 40.800 -0.119 0.000 1.199 486 D HN 0.043 nan 8.370 nan 0.000 0.436 487 V N 2.329 122.185 119.914 -0.097 0.000 2.584 487 V HA -0.122 4.007 4.120 0.014 0.000 0.303 487 V C 1.816 177.914 176.094 0.006 0.000 1.035 487 V CA 0.607 62.889 62.300 -0.030 0.000 1.172 487 V CB 0.928 32.531 31.823 -0.367 0.000 0.896 487 V HN 0.605 nan 8.190 nan 0.000 0.486 488 S N 3.385 119.143 115.700 0.098 0.000 2.365 488 S HA -0.099 4.379 4.470 0.014 0.000 0.221 488 S C 0.778 175.397 174.600 0.032 0.000 1.037 488 S CA 1.668 59.904 58.200 0.061 0.000 1.060 488 S CB 0.038 63.288 63.200 0.084 0.000 0.974 488 S HN 1.150 nan 8.310 nan 0.000 0.427 489 S N -0.660 115.072 115.700 0.053 0.000 2.535 489 S HA 0.611 5.090 4.470 0.014 0.000 0.272 489 S C -1.134 173.511 174.600 0.074 0.000 1.149 489 S CA -1.004 57.221 58.200 0.042 0.000 0.888 489 S CB 1.234 64.464 63.200 0.050 0.000 1.110 489 S HN 0.298 nan 8.310 nan 0.000 0.463 490 I N 2.358 122.953 120.570 0.042 0.000 2.406 490 I HA 0.637 4.815 4.170 0.014 0.000 0.290 490 I C -0.264 175.903 176.117 0.084 0.000 0.999 490 I CA -0.573 60.779 61.300 0.086 0.000 1.124 490 I CB 1.975 39.982 38.000 0.013 0.000 1.289 490 I HN 0.808 nan 8.210 nan 0.000 0.441 491 S N 4.424 120.193 115.700 0.116 0.000 2.707 491 S HA 0.612 5.090 4.470 0.014 0.000 0.303 491 S C 0.387 175.040 174.600 0.089 0.000 1.132 491 S CA 0.124 58.372 58.200 0.081 0.000 1.046 491 S CB 1.479 64.720 63.200 0.069 0.000 1.004 491 S HN 1.179 nan 8.310 nan 0.000 0.483 492 G N 4.084 112.924 108.800 0.067 0.000 2.323 492 G HA2 -0.283 3.685 3.960 0.014 0.000 0.292 492 G HA3 -0.283 3.685 3.960 0.014 0.000 0.292 492 G C 0.359 175.315 174.900 0.095 0.000 1.040 492 G CA 0.193 45.331 45.100 0.062 0.000 0.942 492 G HN 1.351 nan 8.290 nan 0.000 0.506 493 N N -1.705 117.075 118.700 0.133 0.000 2.725 493 N HA -0.163 4.585 4.740 0.014 0.000 0.249 493 N C 0.199 175.855 175.510 0.244 0.000 1.103 493 N CA 2.120 55.297 53.050 0.213 0.000 0.707 493 N CB -0.625 37.977 38.487 0.193 0.000 1.043 493 N HN 0.932 nan 8.380 nan 0.000 0.553 494 K N -0.195 120.351 120.400 0.244 0.000 2.422 494 K HA 0.704 5.033 4.320 0.014 0.000 0.251 494 K C -0.404 176.389 176.600 0.321 0.000 0.933 494 K CA -0.759 55.645 56.287 0.195 0.000 0.798 494 K CB 1.750 34.314 32.500 0.107 0.000 1.238 494 K HN 0.134 nan 8.250 nan 0.000 0.428 495 F N -2.414 117.630 119.950 0.156 0.000 2.807 495 F HA 0.528 5.063 4.527 0.014 0.000 0.316 495 F C -1.292 174.677 175.800 0.283 0.000 1.162 495 F CA -0.908 57.189 58.000 0.162 0.000 0.910 495 F CB 1.386 40.444 39.000 0.097 0.000 1.314 495 F HN 0.252 nan 8.300 nan 0.000 0.454 496 T N 0.904 115.708 114.554 0.417 0.000 2.908 496 T HA 0.576 4.934 4.350 0.014 0.000 0.290 496 T C -2.258 172.794 174.700 0.587 0.000 1.034 496 T CA -0.631 61.682 62.100 0.355 0.000 1.010 496 T CB 1.662 70.635 68.868 0.175 0.000 1.068 496 T HN 0.680 nan 8.240 nan 0.000 0.481 497 Y N 1.532 122.100 120.300 0.447 0.000 2.323 497 Y HA 0.401 4.959 4.550 0.014 0.000 0.322 497 Y C -0.506 175.604 175.900 0.349 0.000 1.133 497 Y CA -0.903 57.433 58.100 0.394 0.000 1.093 497 Y CB 1.370 40.096 38.460 0.443 0.000 1.203 497 Y HN 0.489 nan 8.280 nan 0.000 0.427 498 K N 6.710 127.042 120.400 -0.112 0.000 2.276 498 K HA 0.565 4.894 4.320 0.014 0.000 0.285 498 K C -1.302 175.287 176.600 -0.019 0.000 1.062 498 K CA -0.183 56.075 56.287 -0.048 0.000 0.918 498 K CB 0.443 32.868 32.500 -0.125 0.000 1.055 498 K HN 0.718 nan 8.250 nan 0.000 0.477 499 I N 7.511 128.186 120.570 0.175 0.000 2.389 499 I HA 0.295 4.474 4.170 0.014 0.000 0.288 499 I C -2.144 174.031 176.117 0.097 0.000 0.999 499 I CA -2.834 58.589 61.300 0.206 0.000 1.129 499 I CB 1.912 40.151 38.000 0.399 0.000 1.288 499 I HN 0.535 nan 8.210 nan 0.000 0.444 500 P HA 0.106 nan 4.420 nan 0.000 0.273 500 P C -0.445 176.862 177.300 0.011 0.000 1.250 500 P CA -0.377 62.731 63.100 0.013 0.000 0.793 500 P CB 0.501 32.202 31.700 0.002 0.000 1.011 501 A N 1.281 124.094 122.820 -0.012 0.000 2.555 501 A HA 0.132 4.460 4.320 0.014 0.000 0.233 501 A C 0.405 177.948 177.584 -0.068 0.000 1.060 501 A CA 0.018 52.035 52.037 -0.033 0.000 0.759 501 A CB -1.247 17.729 19.000 -0.041 0.000 0.995 501 A HN 0.708 nan 8.150 nan 0.000 0.506 502 L N 0.478 121.644 121.223 -0.094 0.000 3.713 502 L HA -0.184 4.164 4.340 0.014 0.000 0.499 502 L C -0.032 176.775 176.870 -0.105 0.000 1.281 502 L CA 0.626 55.381 54.840 -0.141 0.000 0.796 502 L CB -2.351 39.546 42.059 -0.270 0.000 1.535 502 L HN 0.791 nan 8.230 nan 0.000 0.851 503 T N -0.033 114.465 114.554 -0.094 0.000 2.916 503 T HA 0.770 5.129 4.350 0.014 0.000 0.298 503 T C -0.087 174.477 174.700 -0.227 0.000 1.031 503 T CA -0.006 62.013 62.100 -0.135 0.000 0.993 503 T CB 2.093 70.934 68.868 -0.046 0.000 1.045 503 T HN 0.424 nan 8.240 nan 0.000 0.454 504 A N 2.472 124.990 122.820 -0.504 0.000 2.342 504 A HA 0.898 5.226 4.320 0.014 0.000 0.323 504 A C -0.888 176.408 177.584 -0.480 0.000 1.125 504 A CA -0.627 51.073 52.037 -0.561 0.000 0.785 504 A CB 1.235 19.723 19.000 -0.853 0.000 1.221 504 A HN 0.670 nan 8.150 nan 0.000 0.463 505 V N 1.891 121.641 119.914 -0.274 0.000 2.876 505 V HA 0.393 4.522 4.120 0.014 0.000 0.312 505 V C -0.884 175.120 176.094 -0.150 0.000 1.085 505 V CA -0.522 61.681 62.300 -0.161 0.000 0.945 505 V CB 2.230 33.986 31.823 -0.113 0.000 1.017 505 V HN 1.030 nan 8.190 nan 0.000 0.428 506 H N 4.343 123.291 119.070 -0.203 0.000 2.551 506 H HA 0.643 5.207 4.556 0.014 0.000 0.321 506 H C -0.891 174.299 175.328 -0.230 0.000 1.028 506 H CA -0.749 55.129 56.048 -0.283 0.000 1.215 506 H CB 1.150 30.645 29.762 -0.446 0.000 1.414 506 H HN 0.532 nan 8.280 nan 0.000 0.480 507 I N 6.182 126.754 120.570 0.002 0.000 2.359 507 I HA 0.193 4.371 4.170 0.014 0.000 0.294 507 I C -0.553 175.528 176.117 -0.059 0.000 0.987 507 I CA -0.989 60.222 61.300 -0.149 0.000 1.225 507 I CB 1.765 39.549 38.000 -0.360 0.000 1.366 507 I HN 0.334 nan 8.210 nan 0.000 0.466 508 V N 7.431 127.300 119.914 -0.075 0.000 2.357 508 V HA 0.410 4.538 4.120 0.014 0.000 0.284 508 V C 0.032 176.025 176.094 -0.168 0.000 1.018 508 V CA -0.535 61.724 62.300 -0.069 0.000 0.841 508 V CB 1.375 33.234 31.823 0.060 0.000 0.991 508 V HN 0.478 nan 8.190 nan 0.000 0.437 509 L N 5.687 126.756 121.223 -0.257 0.000 2.322 509 L HA 0.632 4.980 4.340 0.014 0.000 0.279 509 L C -0.869 175.944 176.870 -0.095 0.000 1.036 509 L CA -0.683 53.977 54.840 -0.301 0.000 0.807 509 L CB 1.636 43.341 42.059 -0.590 0.000 1.226 509 L HN 0.336 nan 8.230 nan 0.000 0.433 510 L N 2.016 123.259 121.223 0.033 0.000 2.381 510 L HA 0.325 4.674 4.340 0.014 0.000 0.268 510 L C 0.948 177.879 176.870 0.102 0.000 0.997 510 L CA -0.051 54.851 54.840 0.105 0.000 0.818 510 L CB 1.765 43.847 42.059 0.038 0.000 1.310 510 L HN 0.563 nan 8.230 nan 0.000 0.416 511 E N 1.047 121.241 120.200 -0.010 0.000 2.072 511 E HA -0.071 4.287 4.350 0.014 0.000 0.191 511 E C -0.396 175.883 176.600 -0.535 0.000 0.985 511 E CA 1.249 57.439 56.400 -0.351 0.000 0.801 511 E CB 0.193 29.604 29.700 -0.482 0.000 0.750 511 E HN 0.606 nan 8.360 nan 0.000 0.452 512 H N 0.000 119.072 119.070 0.003 0.000 2.539 512 H HA 0.000 4.564 4.556 0.014 0.000 0.296 512 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 512 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 512 H HN 0.000 nan 8.280 nan 0.000 0.496